REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYSWTGAL ITPCSPEEEK LPINPLSNSL LRYHNKVYCT TSKSASQRAK DATA SEQUENCE KVTFDRTQVL DAHYDSVLKD IKLAASKVSA RLLTLEEACQ LTPPHSARSK DATA SEQUENCE YGFGAKEVRS LSGRAVNHIK SVWKDLLEDP QTPIPTTIMA KNEVFCVDPA DATA SEQUENCE KGGKKPARLI VYPDLGVRVC EKMALYDITQ KLPQAVMGAS YGFQYSPAQR DATA SEQUENCE VEYLLKAWAE KKDPMGFSYD TRCFDSTVTE RDIRTEESIY QACSLPEEAR DATA SEQUENCE TAIHSLTERL YVGGPMFNSK GQTCGYRRCR ASGVLTTSMG NTITCYVKAL DATA SEQUENCE AACKAAGIVA PTMLVCGDDL VVISESQGTE EDERNLRAFT EAMTRYSAPP DATA SEQUENCE GDPPRPEYDL ELITSCSSNV SVALGPRGRR RYYLTRDPTT PLARAAWETV DATA SEQUENCE RHSPINSWLG NIIQYAPTIW VRMVLMTHFF SILMVQDTLD QNLNFEMYGS DATA SEQUENCE VYSVNPLDLP AIIERLHGLD AFSMHTYSHH ELTRVASALR KLGAPPLRVW DATA SEQUENCE KSRARAVRAS LISRGGKAAV CGRYLFNWAV KTKLKLTPLP EARLLDLSSW DATA SEQUENCE FTVGAGGGDI FHSVSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.576 174.600 -0.039 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 2 M N 3.280 122.852 119.600 -0.045 0.000 2.200 2 M HA 0.258 4.710 4.480 -0.047 0.000 0.355 2 M C 1.929 178.135 176.300 -0.157 0.000 1.283 2 M CA 0.013 55.278 55.300 -0.058 0.000 1.124 2 M CB 0.610 33.203 32.600 -0.012 0.000 1.625 2 M HN 1.064 nan 8.290 nan 0.000 0.463 3 S N 2.898 118.439 115.700 -0.265 0.000 2.374 3 S HA -0.133 4.309 4.470 -0.047 0.000 0.227 3 S C 0.179 174.377 174.600 -0.669 0.000 1.037 3 S CA 1.139 59.047 58.200 -0.487 0.000 1.024 3 S CB -0.304 62.504 63.200 -0.654 0.000 0.861 3 S HN 0.654 nan 8.310 nan 0.000 0.456 4 Y N 0.688 120.867 120.300 -0.202 0.000 2.581 4 Y HA 0.618 5.136 4.550 -0.052 0.000 0.345 4 Y C -0.057 175.621 175.900 -0.370 0.000 1.036 4 Y CA -0.862 57.021 58.100 -0.362 0.000 1.042 4 Y CB 2.060 40.188 38.460 -0.552 0.000 1.289 4 Y HN 0.229 nan 8.280 nan 0.000 0.471 5 S N -0.306 115.192 115.700 -0.336 0.000 2.568 5 S HA 0.801 5.244 4.470 -0.047 0.000 0.293 5 S C -1.708 172.572 174.600 -0.535 0.000 1.089 5 S CA -0.847 57.182 58.200 -0.284 0.000 0.945 5 S CB 1.551 64.689 63.200 -0.104 0.000 1.077 5 S HN 0.600 nan 8.310 nan 0.000 0.485 6 W N 0.206 121.532 121.300 0.042 0.000 2.936 6 W HA 0.480 5.108 4.660 -0.054 0.000 0.338 6 W C 1.270 177.788 176.519 -0.003 0.000 1.121 6 W CA -0.471 56.879 57.345 0.008 0.000 1.209 6 W CB 2.104 31.560 29.460 -0.007 0.000 1.420 6 W HN 0.887 nan 8.180 nan 0.000 0.516 7 T N -2.274 112.415 114.554 0.224 0.000 3.035 7 T HA 0.302 4.624 4.350 -0.047 0.000 0.259 7 T C 1.459 176.228 174.700 0.114 0.000 1.078 7 T CA 1.087 63.258 62.100 0.118 0.000 1.132 7 T CB -0.032 68.873 68.868 0.062 0.000 0.900 7 T HN 1.264 nan 8.240 nan 0.000 0.480 8 G N 1.277 110.160 108.800 0.139 0.000 2.253 8 G HA2 0.050 3.982 3.960 -0.047 0.000 0.209 8 G HA3 0.050 3.982 3.960 -0.047 0.000 0.209 8 G C 0.355 175.283 174.900 0.047 0.000 0.997 8 G CA -0.145 44.997 45.100 0.070 0.000 0.640 8 G HN 1.095 nan 8.290 nan 0.000 0.496 9 A N 1.236 124.097 122.820 0.067 0.000 2.511 9 A HA 0.583 4.875 4.320 -0.047 0.000 0.242 9 A C 0.679 178.289 177.584 0.043 0.000 1.069 9 A CA 0.227 52.296 52.037 0.053 0.000 0.763 9 A CB 0.267 19.304 19.000 0.061 0.000 1.001 9 A HN 0.909 nan 8.150 nan 0.000 0.498 10 L N 2.046 123.282 121.223 0.021 0.000 2.467 10 L HA 0.158 4.470 4.340 -0.047 0.000 0.270 10 L C 0.578 177.458 176.870 0.017 0.000 1.205 10 L CA 0.337 55.177 54.840 0.000 0.000 0.828 10 L CB 0.234 42.293 42.059 0.000 0.000 1.101 10 L HN 0.551 nan 8.230 nan 0.000 0.479 11 I N 1.791 122.357 120.570 -0.006 0.000 2.322 11 I HA 0.172 4.314 4.170 -0.047 0.000 0.292 11 I C 0.323 176.454 176.117 0.023 0.000 1.060 11 I CA -0.347 60.964 61.300 0.018 0.000 1.309 11 I CB 0.415 38.413 38.000 -0.003 0.000 1.415 11 I HN 0.637 nan 8.210 nan 0.000 0.492 12 T N 4.647 119.224 114.554 0.039 0.000 2.895 12 T HA 0.580 4.902 4.350 -0.047 0.000 0.283 12 T C -2.376 172.352 174.700 0.048 0.000 1.014 12 T CA -2.006 60.117 62.100 0.039 0.000 1.037 12 T CB 1.795 70.687 68.868 0.039 0.000 1.006 12 T HN 0.268 nan 8.240 nan 0.000 0.468 13 P HA 0.271 nan 4.420 nan 0.000 0.276 13 P C 0.684 178.015 177.300 0.051 0.000 1.261 13 P CA -0.731 62.401 63.100 0.053 0.000 0.800 13 P CB 0.670 32.401 31.700 0.051 0.000 1.066 14 C N -1.912 117.421 119.300 0.055 0.000 2.464 14 C HA 0.240 4.672 4.460 -0.047 0.000 0.348 14 C C 1.207 176.222 174.990 0.042 0.000 1.367 14 C CA 0.339 59.385 59.018 0.047 0.000 2.012 14 C CB -1.048 26.722 27.740 0.051 0.000 2.434 14 C HN 0.628 nan 8.230 nan 0.000 0.536 15 S N 2.074 117.803 115.700 0.047 0.000 2.638 15 S HA 0.717 5.159 4.470 -0.047 0.000 0.298 15 S C -2.857 171.776 174.600 0.055 0.000 1.111 15 S CA -0.929 57.299 58.200 0.047 0.000 1.027 15 S CB 0.226 63.455 63.200 0.048 0.000 1.064 15 S HN 0.426 nan 8.310 nan 0.000 0.525 16 P HA 0.131 nan 4.420 nan 0.000 0.266 16 P C -0.735 176.615 177.300 0.083 0.000 1.186 16 P CA 0.259 63.397 63.100 0.063 0.000 0.767 16 P CB 0.274 32.009 31.700 0.059 0.000 0.820 17 E N 1.094 121.350 120.200 0.092 0.000 2.256 17 E HA 0.368 4.690 4.350 -0.047 0.000 0.267 17 E C -0.709 175.982 176.600 0.151 0.000 0.892 17 E CA -0.714 55.757 56.400 0.120 0.000 0.775 17 E CB 1.776 31.535 29.700 0.098 0.000 1.207 17 E HN 0.424 nan 8.360 nan 0.000 0.420 18 E N 1.164 121.501 120.200 0.229 0.000 2.238 18 E HA 0.118 4.440 4.350 -0.047 0.000 0.267 18 E C -0.055 176.759 176.600 0.358 0.000 0.887 18 E CA -0.391 56.179 56.400 0.283 0.000 0.769 18 E CB 1.700 31.587 29.700 0.312 0.000 1.187 18 E HN 0.618 nan 8.360 nan 0.000 0.416 19 E N 1.729 122.109 120.200 0.300 0.000 2.431 19 E HA 0.119 4.441 4.350 -0.047 0.000 0.200 19 E C -0.140 176.699 176.600 0.398 0.000 0.995 19 E CA 0.130 56.709 56.400 0.298 0.000 0.915 19 E CB 0.473 30.295 29.700 0.203 0.000 0.930 19 E HN 0.152 nan 8.360 nan 0.000 0.496 20 K N 1.390 122.023 120.400 0.389 0.000 2.182 20 K HA 0.295 4.587 4.320 -0.047 0.000 0.262 20 K C -0.745 176.066 176.600 0.351 0.000 0.957 20 K CA -1.010 55.490 56.287 0.356 0.000 0.842 20 K CB 2.168 34.801 32.500 0.222 0.000 1.099 20 K HN -0.017 nan 8.250 nan 0.000 0.438 21 L N 5.207 126.658 121.223 0.381 0.000 2.534 21 L HA 0.129 4.441 4.340 -0.047 0.000 0.271 21 L C -2.381 174.461 176.870 -0.046 0.000 1.178 21 L CA -1.033 53.877 54.840 0.116 0.000 0.907 21 L CB -0.018 42.209 42.059 0.281 0.000 1.164 21 L HN 0.405 nan 8.230 nan 0.000 0.482 22 P HA 0.190 nan 4.420 nan 0.000 0.276 22 P C -0.756 176.423 177.300 -0.202 0.000 1.230 22 P CA -0.301 62.677 63.100 -0.203 0.000 0.776 22 P CB 0.727 32.279 31.700 -0.246 0.000 0.888 23 I N 2.330 122.744 120.570 -0.260 0.000 2.396 23 I HA 0.436 4.578 4.170 -0.047 0.000 0.289 23 I C -0.564 175.447 176.117 -0.177 0.000 1.056 23 I CA 0.266 61.373 61.300 -0.321 0.000 1.365 23 I CB -0.209 37.427 38.000 -0.607 0.000 1.407 23 I HN 0.257 nan 8.210 nan 0.000 0.509 24 N N 7.037 125.664 118.700 -0.121 0.000 2.446 24 N HA 0.367 5.079 4.740 -0.047 0.000 0.272 24 N C -2.693 172.788 175.510 -0.048 0.000 1.127 24 N CA -1.300 51.703 53.050 -0.079 0.000 0.896 24 N CB 2.515 40.954 38.487 -0.079 0.000 1.658 24 N HN 0.192 nan 8.380 nan 0.000 0.483 25 P HA -0.020 nan 4.420 nan 0.000 0.215 25 P C 1.622 178.916 177.300 -0.011 0.000 1.153 25 P CA 1.076 64.161 63.100 -0.026 0.000 0.853 25 P CB 0.473 32.156 31.700 -0.028 0.000 0.788 26 L N -0.508 120.710 121.223 -0.008 0.000 2.017 26 L HA -0.170 4.142 4.340 -0.047 0.000 0.208 26 L C 2.565 179.487 176.870 0.085 0.000 1.073 26 L CA 2.177 57.026 54.840 0.015 0.000 0.745 26 L CB -1.152 40.900 42.059 -0.011 0.000 0.894 26 L HN 0.109 nan 8.230 nan 0.000 0.432 27 S N -1.349 114.380 115.700 0.048 0.000 2.414 27 S HA -0.146 4.296 4.470 -0.047 0.000 0.227 27 S C 1.790 176.406 174.600 0.026 0.000 1.022 27 S CA 0.779 59.009 58.200 0.049 0.000 0.958 27 S CB -0.567 62.643 63.200 0.017 0.000 0.797 27 S HN 0.401 nan 8.310 nan 0.000 0.493 28 N N 1.540 120.249 118.700 0.015 0.000 2.289 28 N HA -0.050 4.662 4.740 -0.047 0.000 0.184 28 N C 1.311 176.822 175.510 0.002 0.000 1.016 28 N CA 1.210 54.267 53.050 0.012 0.000 0.872 28 N CB -0.238 38.248 38.487 -0.002 0.000 0.973 28 N HN 0.436 nan 8.380 nan 0.000 0.433 29 S N 0.724 116.431 115.700 0.012 0.000 2.442 29 S HA -0.097 4.345 4.470 -0.047 0.000 0.236 29 S C 1.707 176.324 174.600 0.028 0.000 1.007 29 S CA 0.421 58.618 58.200 -0.005 0.000 0.965 29 S CB -0.002 63.213 63.200 0.025 0.000 0.773 29 S HN 0.298 nan 8.310 nan 0.000 0.504 30 L N 0.806 122.057 121.223 0.046 0.000 2.145 30 L HA 0.376 4.688 4.340 -0.047 0.000 0.201 30 L C -0.079 176.846 176.870 0.092 0.000 1.075 30 L CA 1.121 55.994 54.840 0.056 0.000 0.773 30 L CB -0.118 41.696 42.059 -0.407 0.000 0.936 30 L HN 0.347 nan 8.230 nan 0.000 0.451 31 L N -4.122 117.112 121.223 0.017 0.000 2.513 31 L HA 0.528 4.840 4.340 -0.047 0.000 0.261 31 L C 0.291 177.156 176.870 -0.009 0.000 0.945 31 L CA -0.480 54.355 54.840 -0.008 0.000 0.848 31 L CB 1.694 43.759 42.059 0.010 0.000 1.334 31 L HN -0.092 nan 8.230 nan 0.000 0.407 32 R N 0.780 121.217 120.500 -0.104 0.000 2.173 32 R HA 0.203 4.515 4.340 -0.047 0.000 0.208 32 R C -0.281 176.118 176.300 0.164 0.000 1.035 32 R CA 0.487 56.577 56.100 -0.016 0.000 1.004 32 R CB 0.040 30.273 30.300 -0.112 0.000 0.917 32 R HN 0.552 nan 8.270 nan 0.000 0.462 33 Y N 2.872 123.216 120.300 0.074 0.000 2.667 33 Y HA 0.034 4.555 4.550 -0.047 0.000 0.340 33 Y C 1.551 177.447 175.900 -0.007 0.000 1.303 33 Y CA -1.087 57.009 58.100 -0.006 0.000 1.769 33 Y CB -1.100 37.358 38.460 -0.004 0.000 1.804 33 Y HN 0.184 nan 8.280 nan 0.000 0.451 34 H N -1.278 117.917 119.070 0.208 0.000 2.457 34 H HA -0.078 4.450 4.556 -0.047 0.000 0.294 34 H C 0.659 176.090 175.328 0.171 0.000 1.064 34 H CA 1.156 57.299 56.048 0.158 0.000 1.330 34 H CB 0.076 29.903 29.762 0.108 0.000 1.395 34 H HN 0.290 nan 8.280 nan 0.000 0.541 35 N N 1.330 119.915 118.700 -0.191 0.000 2.520 35 N HA -0.058 4.654 4.740 -0.047 0.000 0.185 35 N C 1.368 176.923 175.510 0.075 0.000 1.068 35 N CA 0.534 53.561 53.050 -0.038 0.000 0.911 35 N CB -0.027 38.363 38.487 -0.161 0.000 0.961 35 N HN 0.526 nan 8.380 nan 0.000 0.446 36 K N 0.008 120.473 120.400 0.108 0.000 2.400 36 K HA 0.135 4.427 4.320 -0.047 0.000 0.194 36 K C -0.055 176.694 176.600 0.247 0.000 1.033 36 K CA 0.163 56.547 56.287 0.161 0.000 1.021 36 K CB 0.766 33.356 32.500 0.150 0.000 0.808 36 K HN -0.086 nan 8.250 nan 0.000 0.505 37 V N 2.471 122.541 119.914 0.260 0.000 2.394 37 V HA 0.236 4.328 4.120 -0.047 0.000 0.282 37 V C -0.625 175.683 176.094 0.357 0.000 1.031 37 V CA -0.876 61.582 62.300 0.262 0.000 0.881 37 V CB 0.329 32.308 31.823 0.260 0.000 0.982 37 V HN 0.150 nan 8.190 nan 0.000 0.451 38 Y N 2.547 122.958 120.300 0.185 0.000 2.605 38 Y HA 0.822 5.345 4.550 -0.045 0.000 0.343 38 Y C -0.502 175.400 175.900 0.003 0.000 1.036 38 Y CA -1.376 56.820 58.100 0.161 0.000 1.065 38 Y CB 1.463 40.005 38.460 0.136 0.000 1.288 38 Y HN 0.587 nan 8.280 nan 0.000 0.481 39 C N 3.102 122.421 119.300 0.032 0.000 2.379 39 C HA 0.689 5.121 4.460 -0.047 0.000 0.323 39 C C 0.332 175.384 174.990 0.103 0.000 1.262 39 C CA -0.010 58.855 59.018 -0.255 0.000 1.581 39 C CB 0.114 27.444 27.740 -0.685 0.000 2.221 39 C HN 1.053 nan 8.230 nan 0.000 0.497 40 T N 3.307 117.928 114.554 0.111 0.000 2.919 40 T HA 0.556 4.878 4.350 -0.047 0.000 0.302 40 T C 0.203 174.959 174.700 0.095 0.000 1.031 40 T CA 0.131 62.348 62.100 0.196 0.000 1.127 40 T CB 0.926 69.935 68.868 0.234 0.000 0.952 40 T HN 1.044 nan 8.240 nan 0.000 0.540 41 T N -1.753 112.860 114.554 0.099 0.000 2.838 41 T HA 0.483 4.805 4.350 -0.047 0.000 0.292 41 T C 1.428 176.163 174.700 0.058 0.000 1.113 41 T CA -0.236 61.908 62.100 0.073 0.000 1.008 41 T CB 1.187 70.104 68.868 0.081 0.000 1.259 41 T HN 0.757 nan 8.240 nan 0.000 0.520 42 S N -0.190 115.539 115.700 0.049 0.000 2.465 42 S HA -0.148 4.294 4.470 -0.047 0.000 0.241 42 S C 1.743 176.353 174.600 0.017 0.000 1.000 42 S CA 1.167 59.386 58.200 0.032 0.000 0.964 42 S CB -0.723 62.498 63.200 0.034 0.000 0.763 42 S HN 0.767 nan 8.310 nan 0.000 0.512 43 K N 1.502 121.918 120.400 0.026 0.000 2.152 43 K HA -0.090 4.202 4.320 -0.047 0.000 0.206 43 K C 1.779 178.377 176.600 -0.002 0.000 1.048 43 K CA 1.546 57.841 56.287 0.014 0.000 0.933 43 K CB -0.260 32.256 32.500 0.026 0.000 0.721 43 K HN 0.655 nan 8.250 nan 0.000 0.447 44 S N -1.206 114.497 115.700 0.005 0.000 2.572 44 S HA 0.244 4.686 4.470 -0.047 0.000 0.228 44 S C 1.513 176.096 174.600 -0.028 0.000 0.963 44 S CA 0.113 58.307 58.200 -0.011 0.000 0.939 44 S CB 0.907 64.111 63.200 0.007 0.000 0.804 44 S HN 0.290 nan 8.310 nan 0.000 0.480 45 A N 2.181 124.980 122.820 -0.035 0.000 1.933 45 A HA -0.028 4.264 4.320 -0.047 0.000 0.218 45 A C 2.371 179.872 177.584 -0.139 0.000 1.175 45 A CA 1.731 53.731 52.037 -0.063 0.000 0.628 45 A CB -1.256 17.714 19.000 -0.050 0.000 0.814 45 A HN 0.606 nan 8.150 nan 0.000 0.444 46 S N -1.089 114.520 115.700 -0.151 0.000 2.402 46 S HA -0.217 4.225 4.470 -0.047 0.000 0.229 46 S C 2.170 176.658 174.600 -0.186 0.000 1.021 46 S CA 1.568 59.636 58.200 -0.220 0.000 0.974 46 S CB -0.360 62.735 63.200 -0.174 0.000 0.800 46 S HN 0.664 nan 8.310 nan 0.000 0.484 47 Q N 0.032 119.764 119.800 -0.114 0.000 2.096 47 Q HA -0.172 4.140 4.340 -0.047 0.000 0.204 47 Q C 2.321 178.279 176.000 -0.070 0.000 0.982 47 Q CA 1.565 57.320 55.803 -0.080 0.000 0.850 47 Q CB -0.093 28.613 28.738 -0.052 0.000 0.901 47 Q HN 0.420 nan 8.270 nan 0.000 0.422 48 R N 0.032 120.490 120.500 -0.070 0.000 2.090 48 R HA -0.028 4.284 4.340 -0.047 0.000 0.228 48 R C 1.930 178.188 176.300 -0.070 0.000 1.110 48 R CA 1.461 57.538 56.100 -0.038 0.000 0.973 48 R CB -0.603 29.689 30.300 -0.013 0.000 0.869 48 R HN 0.287 nan 8.270 nan 0.000 0.440 49 A N 1.130 123.824 122.820 -0.210 0.000 1.908 49 A HA -0.168 4.124 4.320 -0.047 0.000 0.218 49 A C 1.795 179.252 177.584 -0.211 0.000 1.181 49 A CA 1.612 53.421 52.037 -0.380 0.000 0.627 49 A CB -0.434 17.977 19.000 -0.982 0.000 0.818 49 A HN 0.194 nan 8.150 nan 0.000 0.445 50 K N 0.008 120.305 120.400 -0.171 0.000 2.032 50 K HA -0.171 4.121 4.320 -0.047 0.000 0.209 50 K C 2.003 178.655 176.600 0.087 0.000 1.048 50 K CA 1.881 58.143 56.287 -0.042 0.000 0.927 50 K CB -0.512 31.960 32.500 -0.047 0.000 0.712 50 K HN 0.623 nan 8.250 nan 0.000 0.441 51 K N 1.258 121.709 120.400 0.085 0.000 2.057 51 K HA -0.111 4.181 4.320 -0.047 0.000 0.207 51 K C 1.813 178.604 176.600 0.319 0.000 1.049 51 K CA 1.400 57.785 56.287 0.162 0.000 0.931 51 K CB 0.081 32.645 32.500 0.107 0.000 0.714 51 K HN 0.089 nan 8.250 nan 0.000 0.440 52 V N -1.364 118.712 119.914 0.269 0.000 3.573 52 V HA 0.102 4.195 4.120 -0.047 0.000 0.270 52 V C 0.131 176.354 176.094 0.214 0.000 1.221 52 V CA 0.293 62.788 62.300 0.324 0.000 1.163 52 V CB -0.016 31.972 31.823 0.276 0.000 0.847 52 V HN 0.034 nan 8.190 nan 0.000 0.468 53 T N 4.267 118.995 114.554 0.292 0.000 2.753 53 T HA 0.721 5.043 4.350 -0.047 0.000 0.297 53 T C -0.748 174.099 174.700 0.244 0.000 0.981 53 T CA -0.039 62.221 62.100 0.267 0.000 0.956 53 T CB 0.281 69.428 68.868 0.466 0.000 0.936 53 T HN 0.623 nan 8.240 nan 0.000 0.463 54 F N -0.270 119.784 119.950 0.175 0.000 2.773 54 F HA 0.626 5.124 4.527 -0.047 0.000 0.314 54 F C -1.083 174.755 175.800 0.062 0.000 1.160 54 F CA -1.640 56.422 58.000 0.102 0.000 0.920 54 F CB 0.614 39.662 39.000 0.081 0.000 1.323 54 F HN 0.135 nan 8.300 nan 0.000 0.457 55 D N 0.836 121.431 120.400 0.324 0.000 2.304 55 D HA 0.431 5.043 4.640 -0.047 0.000 0.250 55 D C -0.826 175.616 176.300 0.236 0.000 1.107 55 D CA -0.042 54.067 54.000 0.182 0.000 0.885 55 D CB 0.971 41.846 40.800 0.125 0.000 1.192 55 D HN 0.542 nan 8.370 nan 0.000 0.436 56 R N 0.940 121.514 120.500 0.123 0.000 2.445 56 R HA 0.528 4.840 4.340 -0.047 0.000 0.308 56 R C -0.190 176.137 176.300 0.046 0.000 0.961 56 R CA -0.715 55.449 56.100 0.107 0.000 0.862 56 R CB 1.752 32.090 30.300 0.064 0.000 1.144 56 R HN 0.385 nan 8.270 nan 0.000 0.447 57 T N -0.961 113.615 114.554 0.037 0.000 2.932 57 T HA 0.588 4.911 4.350 -0.047 0.000 0.289 57 T C -0.607 174.093 174.700 -0.001 0.000 1.039 57 T CA -0.913 61.193 62.100 0.009 0.000 1.024 57 T CB 1.978 70.848 68.868 0.004 0.000 1.090 57 T HN 0.476 nan 8.240 nan 0.000 0.496 58 Q N 1.215 121.005 119.800 -0.016 0.000 2.263 58 Q HA 0.566 4.878 4.340 -0.047 0.000 0.262 58 Q C -2.188 173.793 176.000 -0.031 0.000 0.984 58 Q CA -0.745 55.044 55.803 -0.024 0.000 0.813 58 Q CB 2.116 30.825 28.738 -0.049 0.000 1.299 58 Q HN 0.718 nan 8.270 nan 0.000 0.428 59 V N 5.335 125.243 119.914 -0.010 0.000 2.407 59 V HA 0.479 4.571 4.120 -0.047 0.000 0.291 59 V C -0.266 175.857 176.094 0.049 0.000 1.018 59 V CA -0.617 61.680 62.300 -0.005 0.000 0.842 59 V CB 1.300 33.118 31.823 -0.009 0.000 0.996 59 V HN 0.725 nan 8.190 nan 0.000 0.426 60 L N 4.467 125.676 121.223 -0.023 0.000 2.352 60 L HA 0.758 5.070 4.340 -0.047 0.000 0.269 60 L C -0.171 176.743 176.870 0.073 0.000 1.034 60 L CA -0.482 54.326 54.840 -0.053 0.000 0.806 60 L CB 1.829 43.653 42.059 -0.393 0.000 1.244 60 L HN 0.816 nan 8.230 nan 0.000 0.447 61 D N 0.145 120.653 120.400 0.180 0.000 2.758 61 D HA 0.443 5.056 4.640 -0.047 0.000 0.279 61 D C 0.436 176.804 176.300 0.114 0.000 1.111 61 D CA -0.362 53.724 54.000 0.144 0.000 1.109 61 D CB 1.041 41.954 40.800 0.188 0.000 1.428 61 D HN 0.394 nan 8.370 nan 0.000 0.586 62 A N -0.965 121.860 122.820 0.008 0.000 2.015 62 A HA -0.175 4.117 4.320 -0.047 0.000 0.219 62 A C 1.768 179.318 177.584 -0.057 0.000 1.163 62 A CA 1.217 53.217 52.037 -0.061 0.000 0.646 62 A CB -1.077 17.832 19.000 -0.151 0.000 0.806 62 A HN 0.611 nan 8.150 nan 0.000 0.448 63 H N -2.216 116.912 119.070 0.097 0.000 2.321 63 H HA -0.160 4.368 4.556 -0.047 0.000 0.300 63 H C 1.980 177.324 175.328 0.027 0.000 1.087 63 H CA 1.908 58.002 56.048 0.077 0.000 1.319 63 H CB -0.708 29.130 29.762 0.128 0.000 1.379 63 H HN 0.714 nan 8.280 nan 0.000 0.501 64 Y N 2.284 122.602 120.300 0.029 0.000 2.097 64 Y HA -0.236 4.285 4.550 -0.048 0.000 0.282 64 Y C 2.037 177.872 175.900 -0.109 0.000 1.152 64 Y CA 1.794 59.778 58.100 -0.193 0.000 1.136 64 Y CB -0.137 38.078 38.460 -0.409 0.000 0.975 64 Y HN 0.065 nan 8.280 nan 0.000 0.498 65 D N -0.717 119.758 120.400 0.126 0.000 2.123 65 D HA -0.208 4.404 4.640 -0.047 0.000 0.196 65 D C 2.380 178.651 176.300 -0.047 0.000 0.992 65 D CA 1.619 55.653 54.000 0.056 0.000 0.833 65 D CB -0.582 40.261 40.800 0.072 0.000 0.954 65 D HN 0.353 nan 8.370 nan 0.000 0.455 66 S N -0.284 115.395 115.700 -0.035 0.000 2.355 66 S HA -0.106 4.336 4.470 -0.047 0.000 0.222 66 S C 2.181 176.741 174.600 -0.066 0.000 1.031 66 S CA 0.790 58.970 58.200 -0.033 0.000 0.993 66 S CB -0.228 62.973 63.200 0.002 0.000 0.859 66 S HN 0.032 nan 8.310 nan 0.000 0.453 67 V N 2.167 122.012 119.914 -0.115 0.000 2.287 67 V HA -0.144 3.948 4.120 -0.047 0.000 0.248 67 V C 2.428 178.414 176.094 -0.179 0.000 1.053 67 V CA 1.851 64.059 62.300 -0.152 0.000 1.027 67 V CB -0.759 30.930 31.823 -0.224 0.000 0.646 67 V HN 0.483 nan 8.190 nan 0.000 0.447 68 L N 0.479 121.520 121.223 -0.303 0.000 2.042 68 L HA -0.193 4.119 4.340 -0.047 0.000 0.210 68 L C 2.431 179.234 176.870 -0.112 0.000 1.076 68 L CA 2.263 56.951 54.840 -0.254 0.000 0.749 68 L CB -0.864 40.990 42.059 -0.341 0.000 0.893 68 L HN 0.304 nan 8.230 nan 0.000 0.432 69 K N -0.752 119.597 120.400 -0.084 0.000 2.032 69 K HA -0.221 4.071 4.320 -0.047 0.000 0.209 69 K C 1.736 178.320 176.600 -0.027 0.000 1.048 69 K CA 1.934 58.196 56.287 -0.041 0.000 0.927 69 K CB -0.181 32.302 32.500 -0.028 0.000 0.712 69 K HN 0.378 nan 8.250 nan 0.000 0.441 70 D N 0.715 121.100 120.400 -0.025 0.000 2.117 70 D HA -0.157 4.456 4.640 -0.047 0.000 0.197 70 D C 1.942 178.246 176.300 0.006 0.000 0.987 70 D CA 1.131 55.129 54.000 -0.002 0.000 0.829 70 D CB -0.177 40.629 40.800 0.011 0.000 0.961 70 D HN 0.287 nan 8.370 nan 0.000 0.460 71 I N 0.835 121.406 120.570 0.002 0.000 2.163 71 I HA -0.278 3.864 4.170 -0.047 0.000 0.243 71 I C 2.265 178.379 176.117 -0.006 0.000 1.085 71 I CA 1.270 62.577 61.300 0.012 0.000 1.347 71 I CB -0.058 37.953 38.000 0.018 0.000 1.044 71 I HN -0.049 nan 8.210 nan 0.000 0.408 72 K N 0.088 120.478 120.400 -0.016 0.000 2.097 72 K HA -0.204 4.088 4.320 -0.047 0.000 0.206 72 K C 2.075 178.672 176.600 -0.005 0.000 1.049 72 K CA 1.235 57.514 56.287 -0.012 0.000 0.933 72 K CB -0.285 32.205 32.500 -0.016 0.000 0.717 72 K HN 0.147 nan 8.250 nan 0.000 0.442 73 L N 1.093 122.313 121.223 -0.004 0.000 2.017 73 L HA -0.145 4.167 4.340 -0.047 0.000 0.208 73 L C 2.243 179.113 176.870 -0.001 0.000 1.073 73 L CA 1.763 56.602 54.840 -0.001 0.000 0.745 73 L CB -0.582 41.477 42.059 0.001 0.000 0.894 73 L HN 0.126 nan 8.230 nan 0.000 0.432 74 A N -0.613 122.206 122.820 -0.001 0.000 1.933 74 A HA -0.127 4.165 4.320 -0.047 0.000 0.218 74 A C 2.432 180.009 177.584 -0.012 0.000 1.175 74 A CA 1.719 53.753 52.037 -0.006 0.000 0.628 74 A CB -1.145 17.851 19.000 -0.008 0.000 0.814 74 A HN 0.558 nan 8.150 nan 0.000 0.444 75 A N 0.406 123.220 122.820 -0.009 0.000 1.972 75 A HA -0.087 4.205 4.320 -0.047 0.000 0.219 75 A C 2.389 179.975 177.584 0.002 0.000 1.169 75 A CA 2.129 54.163 52.037 -0.004 0.000 0.635 75 A CB -0.948 18.057 19.000 0.008 0.000 0.810 75 A HN 1.080 nan 8.150 nan 0.000 0.446 76 S N -0.302 115.400 115.700 0.003 0.000 2.547 76 S HA -0.071 4.371 4.470 -0.047 0.000 0.235 76 S C 1.348 175.949 174.600 0.003 0.000 0.980 76 S CA 1.039 59.242 58.200 0.005 0.000 0.941 76 S CB -0.176 63.027 63.200 0.005 0.000 0.763 76 S HN 0.528 nan 8.310 nan 0.000 0.532 77 K N 1.085 121.484 120.400 -0.002 0.000 2.426 77 K HA 0.280 4.573 4.320 -0.047 0.000 0.193 77 K C 0.172 176.768 176.600 -0.006 0.000 1.028 77 K CA 0.048 56.333 56.287 -0.004 0.000 1.047 77 K CB -0.183 32.313 32.500 -0.006 0.000 0.821 77 K HN 0.334 nan 8.250 nan 0.000 0.513 78 V N 2.212 122.121 119.914 -0.007 0.000 2.498 78 V HA 0.109 4.201 4.120 -0.047 0.000 0.279 78 V C 0.168 176.261 176.094 -0.003 0.000 1.048 78 V CA -0.314 61.979 62.300 -0.011 0.000 0.967 78 V CB 1.445 33.257 31.823 -0.018 0.000 0.988 78 V HN 0.055 nan 8.190 nan 0.000 0.473 79 S N 3.584 119.281 115.700 -0.004 0.000 2.449 79 S HA 0.836 5.278 4.470 -0.047 0.000 0.310 79 S C -0.043 174.557 174.600 -0.001 0.000 1.096 79 S CA -0.398 57.803 58.200 0.002 0.000 1.095 79 S CB 1.618 64.820 63.200 0.003 0.000 1.007 79 S HN 1.048 nan 8.310 nan 0.000 0.474 80 A N 3.183 126.006 122.820 0.005 0.000 2.469 80 A HA 0.913 5.205 4.320 -0.047 0.000 0.299 80 A C -0.443 177.151 177.584 0.017 0.000 1.098 80 A CA -1.104 50.935 52.037 0.002 0.000 0.737 80 A CB 1.384 20.378 19.000 -0.010 0.000 1.312 80 A HN 0.891 nan 8.150 nan 0.000 0.414 81 R N 0.480 120.992 120.500 0.021 0.000 2.888 81 R HA 0.787 5.099 4.340 -0.047 0.000 0.266 81 R C -1.352 174.971 176.300 0.039 0.000 1.020 81 R CA -0.839 55.278 56.100 0.029 0.000 0.963 81 R CB 0.829 31.141 30.300 0.020 0.000 1.197 81 R HN 0.492 nan 8.270 nan 0.000 0.481 82 L N 1.726 122.973 121.223 0.040 0.000 2.485 82 L HA 0.096 4.408 4.340 -0.047 0.000 0.275 82 L C -0.081 176.782 176.870 -0.012 0.000 1.207 82 L CA -0.504 54.350 54.840 0.023 0.000 0.855 82 L CB 0.238 42.299 42.059 0.003 0.000 1.114 82 L HN 0.421 nan 8.230 nan 0.000 0.485 83 L N 2.563 123.772 121.223 -0.024 0.000 2.397 83 L HA 0.187 4.499 4.340 -0.047 0.000 0.271 83 L C 0.885 177.673 176.870 -0.136 0.000 1.148 83 L CA 0.315 55.125 54.840 -0.050 0.000 0.825 83 L CB 1.321 43.363 42.059 -0.027 0.000 1.117 83 L HN 0.713 nan 8.230 nan 0.000 0.456 84 T N 0.327 114.807 114.554 -0.123 0.000 2.802 84 T HA 0.085 4.407 4.350 -0.047 0.000 0.305 84 T C 1.358 175.944 174.700 -0.191 0.000 1.053 84 T CA -0.295 61.710 62.100 -0.160 0.000 1.058 84 T CB 0.358 69.159 68.868 -0.113 0.000 0.988 84 T HN 0.605 nan 8.240 nan 0.000 0.539 85 L N 0.340 121.432 121.223 -0.217 0.000 2.042 85 L HA -0.095 4.217 4.340 -0.047 0.000 0.210 85 L C 2.946 179.725 176.870 -0.151 0.000 1.076 85 L CA 2.261 56.978 54.840 -0.206 0.000 0.749 85 L CB -0.538 41.401 42.059 -0.200 0.000 0.893 85 L HN 1.028 nan 8.230 nan 0.000 0.432 86 E N -0.228 119.896 120.200 -0.127 0.000 2.077 86 E HA -0.281 4.041 4.350 -0.047 0.000 0.193 86 E C 1.924 178.460 176.600 -0.106 0.000 0.989 86 E CA 1.730 58.067 56.400 -0.105 0.000 0.800 86 E CB -0.099 29.549 29.700 -0.086 0.000 0.746 86 E HN 0.606 nan 8.360 nan 0.000 0.452 87 E N 0.148 120.282 120.200 -0.111 0.000 2.072 87 E HA -0.167 4.155 4.350 -0.047 0.000 0.191 87 E C 2.104 178.606 176.600 -0.163 0.000 0.985 87 E CA 0.854 57.183 56.400 -0.118 0.000 0.801 87 E CB -0.149 29.492 29.700 -0.097 0.000 0.750 87 E HN 0.413 nan 8.360 nan 0.000 0.452 88 A N 0.907 123.632 122.820 -0.159 0.000 1.898 88 A HA -0.183 4.109 4.320 -0.047 0.000 0.216 88 A C 2.433 179.930 177.584 -0.145 0.000 1.181 88 A CA 1.124 53.062 52.037 -0.165 0.000 0.620 88 A CB -0.872 18.046 19.000 -0.137 0.000 0.819 88 A HN 0.352 nan 8.150 nan 0.000 0.442 89 C N -0.712 118.515 119.300 -0.123 0.000 2.413 89 C HA -0.108 4.324 4.460 -0.047 0.000 0.276 89 C C 2.716 177.640 174.990 -0.111 0.000 1.248 89 C CA 1.211 60.167 59.018 -0.103 0.000 1.742 89 C CB -1.071 26.610 27.740 -0.097 0.000 2.017 89 C HN 0.592 nan 8.230 nan 0.000 0.481 90 Q N 0.225 119.956 119.800 -0.116 0.000 2.436 90 Q HA 0.100 4.412 4.340 -0.047 0.000 0.209 90 Q C 1.834 177.762 176.000 -0.120 0.000 0.965 90 Q CA 0.844 56.589 55.803 -0.098 0.000 0.910 90 Q CB -0.377 28.312 28.738 -0.081 0.000 0.980 90 Q HN 0.689 nan 8.270 nan 0.000 0.491 91 L N 0.269 121.373 121.223 -0.198 0.000 2.591 91 L HA 0.054 4.366 4.340 -0.047 0.000 0.228 91 L C 0.279 177.038 176.870 -0.185 0.000 1.133 91 L CA 0.104 54.773 54.840 -0.285 0.000 0.880 91 L CB 0.150 41.941 42.059 -0.446 0.000 1.033 91 L HN -0.062 nan 8.230 nan 0.000 0.450 92 T N 1.946 116.414 114.554 -0.143 0.000 2.814 92 T HA 0.191 4.513 4.350 -0.047 0.000 0.297 92 T C -2.297 172.263 174.700 -0.232 0.000 0.956 92 T CA -1.111 60.903 62.100 -0.143 0.000 1.123 92 T CB 0.826 69.627 68.868 -0.111 0.000 0.902 92 T HN -0.106 nan 8.240 nan 0.000 0.528 93 P HA 0.154 nan 4.420 nan 0.000 0.269 93 P C -1.887 175.114 177.300 -0.498 0.000 1.209 93 P CA -1.513 61.315 63.100 -0.453 0.000 0.776 93 P CB 0.103 31.675 31.700 -0.213 0.000 0.876 94 P HA -0.173 nan 4.420 nan 0.000 0.217 94 P C 0.630 177.562 177.300 -0.614 0.000 1.148 94 P CA 1.740 64.469 63.100 -0.618 0.000 0.828 94 P CB -0.143 31.179 31.700 -0.630 0.000 0.783 95 H N -2.377 116.578 119.070 -0.192 0.000 2.486 95 H HA 0.258 4.780 4.556 -0.057 0.000 0.284 95 H C 0.330 175.591 175.328 -0.112 0.000 1.103 95 H CA -0.293 55.685 56.048 -0.117 0.000 1.089 95 H CB 0.126 29.839 29.762 -0.081 0.000 1.603 95 H HN 0.041 nan 8.280 nan 0.000 0.557 96 S N 1.471 117.123 115.700 -0.081 0.000 2.558 96 S HA 0.151 4.593 4.470 -0.047 0.000 0.293 96 S C 0.755 175.317 174.600 -0.063 0.000 1.292 96 S CA -0.484 57.664 58.200 -0.086 0.000 1.063 96 S CB 0.158 63.301 63.200 -0.095 0.000 0.831 96 S HN 0.544 nan 8.310 nan 0.000 0.499 97 A N 5.635 128.400 122.820 -0.091 0.000 2.573 97 A HA 0.134 4.426 4.320 -0.047 0.000 0.250 97 A C 0.776 178.345 177.584 -0.026 0.000 1.049 97 A CA 0.119 52.124 52.037 -0.053 0.000 0.767 97 A CB -0.253 18.695 19.000 -0.086 0.000 0.965 97 A HN 0.929 nan 8.150 nan 0.000 0.514 98 R N 2.635 123.113 120.500 -0.036 0.000 2.811 98 R HA 0.278 4.590 4.340 -0.047 0.000 0.265 98 R C 0.365 176.567 176.300 -0.163 0.000 1.026 98 R CA 0.372 56.416 56.100 -0.094 0.000 1.142 98 R CB 0.280 30.528 30.300 -0.087 0.000 1.027 98 R HN 0.524 nan 8.270 nan 0.000 0.465 99 S N -0.290 115.182 115.700 -0.380 0.000 2.585 99 S HA 0.034 4.476 4.470 -0.047 0.000 0.273 99 S C 1.001 175.354 174.600 -0.412 0.000 1.339 99 S CA -0.508 57.395 58.200 -0.494 0.000 1.028 99 S CB 0.794 63.273 63.200 -1.200 0.000 0.906 99 S HN 0.791 nan 8.310 nan 0.000 0.528 100 K N 2.326 122.502 120.400 -0.374 0.000 2.504 100 K HA -0.040 4.252 4.320 -0.047 0.000 0.195 100 K C -0.154 176.081 176.600 -0.608 0.000 1.036 100 K CA 1.131 57.132 56.287 -0.476 0.000 0.984 100 K CB -0.223 31.951 32.500 -0.542 0.000 0.788 100 K HN 0.714 nan 8.250 nan 0.000 0.488 101 Y N 1.038 121.093 120.300 -0.409 0.000 2.746 101 Y HA 0.294 4.814 4.550 -0.050 0.000 0.312 101 Y C 0.955 176.733 175.900 -0.204 0.000 1.117 101 Y CA -0.050 57.843 58.100 -0.344 0.000 1.324 101 Y CB 0.696 38.805 38.460 -0.585 0.000 1.173 101 Y HN 0.337 nan 8.280 nan 0.000 0.529 102 G N 0.553 109.278 108.800 -0.126 0.000 2.149 102 G HA2 -0.280 3.652 3.960 -0.047 0.000 0.235 102 G HA3 -0.280 3.652 3.960 -0.047 0.000 0.235 102 G C -0.323 174.654 174.900 0.129 0.000 1.018 102 G CA 0.261 45.365 45.100 0.007 0.000 0.728 102 G HN 0.473 nan 8.290 nan 0.000 0.508 103 F N -2.321 117.617 119.950 -0.020 0.000 2.693 103 F HA 0.836 5.335 4.527 -0.048 0.000 0.309 103 F C 0.248 176.040 175.800 -0.013 0.000 1.129 103 F CA -0.875 57.116 58.000 -0.015 0.000 0.948 103 F CB 0.683 39.678 39.000 -0.009 0.000 1.315 103 F HN 0.528 nan 8.300 nan 0.000 0.447 104 G N -0.108 108.797 108.800 0.175 0.000 3.211 104 G HA2 0.572 4.504 3.960 -0.047 0.000 0.262 104 G HA3 0.572 4.504 3.960 -0.047 0.000 0.262 104 G C 0.282 175.254 174.900 0.121 0.000 1.352 104 G CA -0.600 44.538 45.100 0.062 0.000 1.004 104 G HN 1.176 nan 8.290 nan 0.000 0.559 105 A N -0.414 122.413 122.820 0.012 0.000 1.940 105 A HA -0.075 4.217 4.320 -0.047 0.000 0.219 105 A C 2.145 179.688 177.584 -0.068 0.000 1.176 105 A CA 2.397 54.408 52.037 -0.044 0.000 0.631 105 A CB -0.543 18.374 19.000 -0.137 0.000 0.814 105 A HN 0.602 nan 8.150 nan 0.000 0.446 106 K N -0.521 119.834 120.400 -0.075 0.000 2.032 106 K HA -0.222 4.070 4.320 -0.047 0.000 0.209 106 K C 1.888 178.464 176.600 -0.040 0.000 1.048 106 K CA 1.856 58.094 56.287 -0.081 0.000 0.927 106 K CB -0.146 32.312 32.500 -0.070 0.000 0.712 106 K HN 0.417 nan 8.250 nan 0.000 0.441 107 E N 0.155 120.362 120.200 0.012 0.000 2.110 107 E HA -0.133 4.189 4.350 -0.047 0.000 0.193 107 E C 1.890 178.468 176.600 -0.037 0.000 0.988 107 E CA 0.934 57.338 56.400 0.007 0.000 0.804 107 E CB -0.115 29.629 29.700 0.073 0.000 0.745 107 E HN 0.072 nan 8.360 nan 0.000 0.458 108 V N 0.845 120.763 119.914 0.007 0.000 2.261 108 V HA -0.281 3.811 4.120 -0.047 0.000 0.246 108 V C 2.126 178.179 176.094 -0.069 0.000 1.047 108 V CA 2.038 64.319 62.300 -0.032 0.000 1.015 108 V CB -0.360 31.488 31.823 0.042 0.000 0.642 108 V HN 0.217 nan 8.190 nan 0.000 0.446 109 R N 0.692 121.147 120.500 -0.075 0.000 2.152 109 R HA -0.092 4.221 4.340 -0.047 0.000 0.232 109 R C 2.092 178.347 176.300 -0.075 0.000 1.117 109 R CA 1.535 57.581 56.100 -0.090 0.000 0.981 109 R CB -0.363 29.863 30.300 -0.122 0.000 0.870 109 R HN 0.673 nan 8.270 nan 0.000 0.451 110 S N 0.156 115.815 115.700 -0.069 0.000 2.572 110 S HA 0.163 4.605 4.470 -0.047 0.000 0.228 110 S C 0.730 175.291 174.600 -0.065 0.000 0.963 110 S CA -0.399 57.766 58.200 -0.059 0.000 0.939 110 S CB -0.125 63.045 63.200 -0.050 0.000 0.804 110 S HN 0.311 nan 8.310 nan 0.000 0.480 111 L N 1.443 122.617 121.223 -0.080 0.000 3.678 111 L HA -0.181 4.131 4.340 -0.047 0.000 0.425 111 L C 0.686 177.499 176.870 -0.096 0.000 1.240 111 L CA 0.289 55.073 54.840 -0.093 0.000 0.876 111 L CB -2.944 39.067 42.059 -0.080 0.000 1.766 111 L HN 0.598 nan 8.230 nan 0.000 0.917 112 S N 0.178 115.815 115.700 -0.104 0.000 2.566 112 S HA 0.333 4.775 4.470 -0.047 0.000 0.280 112 S C 1.669 176.195 174.600 -0.123 0.000 1.343 112 S CA 0.309 58.450 58.200 -0.098 0.000 1.036 112 S CB 1.698 64.847 63.200 -0.085 0.000 0.866 112 S HN 0.411 nan 8.310 nan 0.000 0.526 113 G N 2.981 111.727 108.800 -0.090 0.000 2.446 113 G HA2 -0.227 3.705 3.960 -0.047 0.000 0.217 113 G HA3 -0.227 3.705 3.960 -0.047 0.000 0.217 113 G C 1.499 176.335 174.900 -0.107 0.000 1.168 113 G CA 0.871 45.921 45.100 -0.084 0.000 0.771 113 G HN 0.827 nan 8.290 nan 0.000 0.551 114 R N 0.498 120.934 120.500 -0.107 0.000 2.073 114 R HA 0.029 4.341 4.340 -0.047 0.000 0.234 114 R C 2.926 179.036 176.300 -0.318 0.000 1.134 114 R CA 1.443 57.479 56.100 -0.108 0.000 0.952 114 R CB -0.429 29.864 30.300 -0.012 0.000 0.850 114 R HN 0.284 nan 8.270 nan 0.000 0.433 115 A N 0.351 122.820 122.820 -0.585 0.000 1.865 115 A HA -0.146 4.146 4.320 -0.047 0.000 0.217 115 A C 2.289 179.524 177.584 -0.582 0.000 1.191 115 A CA 1.859 53.204 52.037 -1.153 0.000 0.623 115 A CB -0.759 17.733 19.000 -0.847 0.000 0.826 115 A HN 0.242 nan 8.150 nan 0.000 0.444 116 V N 0.985 120.708 119.914 -0.318 0.000 2.343 116 V HA -0.249 3.843 4.120 -0.047 0.000 0.247 116 V C 2.296 178.305 176.094 -0.141 0.000 1.051 116 V CA 2.103 64.287 62.300 -0.194 0.000 1.036 116 V CB -0.944 30.793 31.823 -0.143 0.000 0.654 116 V HN 0.566 nan 8.190 nan 0.000 0.451 117 N N -0.372 118.258 118.700 -0.117 0.000 2.188 117 N HA -0.189 4.523 4.740 -0.047 0.000 0.184 117 N C 1.850 177.333 175.510 -0.045 0.000 1.018 117 N CA 1.768 54.779 53.050 -0.065 0.000 0.858 117 N CB -0.437 38.027 38.487 -0.038 0.000 0.989 117 N HN 0.679 nan 8.380 nan 0.000 0.426 118 H N 0.970 119.962 119.070 -0.131 0.000 2.357 118 H HA 0.119 4.645 4.556 -0.049 0.000 0.301 118 H C 2.115 177.412 175.328 -0.052 0.000 1.082 118 H CA 1.299 57.300 56.048 -0.078 0.000 1.342 118 H CB -0.226 29.555 29.762 0.031 0.000 1.389 118 H HN 0.094 nan 8.280 nan 0.000 0.511 119 I N 0.399 120.917 120.570 -0.087 0.000 2.226 119 I HA -0.275 3.867 4.170 -0.047 0.000 0.245 119 I C 2.366 178.448 176.117 -0.059 0.000 1.100 119 I CA 1.478 62.740 61.300 -0.063 0.000 1.374 119 I CB -0.240 37.734 38.000 -0.044 0.000 1.057 119 I HN 0.256 nan 8.210 nan 0.000 0.413 120 K N 0.036 120.395 120.400 -0.068 0.000 2.103 120 K HA -0.198 4.094 4.320 -0.047 0.000 0.207 120 K C 2.346 178.949 176.600 0.005 0.000 1.048 120 K CA 1.749 58.025 56.287 -0.018 0.000 0.930 120 K CB -0.251 32.226 32.500 -0.039 0.000 0.716 120 K HN 0.229 nan 8.250 nan 0.000 0.444 121 S N 0.410 116.055 115.700 -0.092 0.000 2.387 121 S HA -0.077 4.365 4.470 -0.047 0.000 0.226 121 S C 1.957 176.465 174.600 -0.154 0.000 1.026 121 S CA 0.803 58.928 58.200 -0.125 0.000 0.972 121 S CB -0.024 63.069 63.200 -0.178 0.000 0.814 121 S HN 0.066 nan 8.310 nan 0.000 0.477 122 V N 1.067 120.849 119.914 -0.220 0.000 2.453 122 V HA -0.082 4.010 4.120 -0.047 0.000 0.247 122 V C 2.045 178.133 176.094 -0.010 0.000 1.048 122 V CA 1.592 63.795 62.300 -0.162 0.000 1.049 122 V CB -0.770 30.942 31.823 -0.185 0.000 0.672 122 V HN 0.710 nan 8.190 nan 0.000 0.457 123 W N 1.332 122.560 121.300 -0.119 0.000 2.355 123 W HA -0.219 4.410 4.660 -0.052 0.000 0.309 123 W C 2.490 178.971 176.519 -0.064 0.000 1.206 123 W CA 2.236 59.536 57.345 -0.074 0.000 1.284 123 W CB -0.138 29.285 29.460 -0.061 0.000 1.145 123 W HN 0.215 nan 8.180 nan 0.000 0.502 124 K N 0.575 121.021 120.400 0.077 0.000 2.103 124 K HA -0.278 4.014 4.320 -0.047 0.000 0.207 124 K C 1.713 178.248 176.600 -0.109 0.000 1.048 124 K CA 2.285 58.559 56.287 -0.021 0.000 0.930 124 K CB -0.577 31.939 32.500 0.026 0.000 0.716 124 K HN 0.066 nan 8.250 nan 0.000 0.444 125 D N 0.103 120.440 120.400 -0.104 0.000 2.178 125 D HA -0.127 4.485 4.640 -0.047 0.000 0.202 125 D C 1.932 178.141 176.300 -0.152 0.000 0.974 125 D CA 0.733 54.667 54.000 -0.109 0.000 0.841 125 D CB 0.097 40.840 40.800 -0.095 0.000 0.953 125 D HN 0.207 nan 8.370 nan 0.000 0.478 126 L N -0.050 121.038 121.223 -0.224 0.000 2.083 126 L HA -0.136 4.176 4.340 -0.047 0.000 0.209 126 L C 2.390 179.074 176.870 -0.310 0.000 1.083 126 L CA 0.712 55.373 54.840 -0.298 0.000 0.752 126 L CB -0.304 41.488 42.059 -0.444 0.000 0.899 126 L HN 0.238 nan 8.230 nan 0.000 0.433 127 L N -0.657 120.356 121.223 -0.350 0.000 2.156 127 L HA -0.179 4.133 4.340 -0.047 0.000 0.208 127 L C 2.503 179.290 176.870 -0.139 0.000 1.095 127 L CA 1.213 55.898 54.840 -0.259 0.000 0.770 127 L CB -0.377 41.536 42.059 -0.242 0.000 0.914 127 L HN 0.349 nan 8.230 nan 0.000 0.439 128 E N -0.374 119.756 120.200 -0.116 0.000 2.250 128 E HA -0.125 4.197 4.350 -0.047 0.000 0.192 128 E C 0.212 176.776 176.600 -0.059 0.000 0.986 128 E CA 0.305 56.662 56.400 -0.071 0.000 0.849 128 E CB 0.517 30.183 29.700 -0.056 0.000 0.797 128 E HN 0.154 nan 8.360 nan 0.000 0.482 129 D N 0.426 120.781 120.400 -0.075 0.000 2.462 129 D HA 0.154 4.766 4.640 -0.047 0.000 0.245 129 D C -2.221 174.037 176.300 -0.071 0.000 1.122 129 D CA -2.447 51.517 54.000 -0.060 0.000 0.864 129 D CB 1.947 42.713 40.800 -0.057 0.000 1.098 129 D HN -0.034 nan 8.370 nan 0.000 0.541 130 P HA 0.130 nan 4.420 nan 0.000 0.266 130 P C 0.444 177.694 177.300 -0.083 0.000 1.381 130 P CA 0.203 63.265 63.100 -0.062 0.000 0.940 130 P CB 1.184 32.906 31.700 0.036 0.000 1.435 131 Q N -0.259 119.507 119.800 -0.056 0.000 2.619 131 Q HA 0.159 4.471 4.340 -0.047 0.000 0.230 131 Q C 0.286 176.267 176.000 -0.032 0.000 0.871 131 Q CA 1.026 56.805 55.803 -0.040 0.000 0.934 131 Q CB -0.377 28.351 28.738 -0.018 0.000 1.183 131 Q HN -0.113 nan 8.270 nan 0.000 0.631 132 T N 4.213 118.752 114.554 -0.025 0.000 2.793 132 T HA 0.193 4.515 4.350 -0.047 0.000 0.289 132 T C -2.560 172.135 174.700 -0.008 0.000 0.956 132 T CA -0.787 61.309 62.100 -0.006 0.000 1.177 132 T CB 0.648 69.516 68.868 -0.001 0.000 0.897 132 T HN 0.136 nan 8.240 nan 0.000 0.533 133 P HA 0.109 nan 4.420 nan 0.000 0.264 133 P C -0.207 177.098 177.300 0.008 0.000 1.183 133 P CA 0.027 63.134 63.100 0.013 0.000 0.763 133 P CB 0.302 32.045 31.700 0.072 0.000 0.807 134 I N 6.154 126.711 120.570 -0.023 0.000 2.342 134 I HA 0.215 4.358 4.170 -0.047 0.000 0.291 134 I C -1.670 174.458 176.117 0.017 0.000 1.010 134 I CA -2.367 58.929 61.300 -0.006 0.000 1.308 134 I CB 1.150 39.130 38.000 -0.035 0.000 1.400 134 I HN 0.216 nan 8.210 nan 0.000 0.488 135 P HA 0.122 nan 4.420 nan 0.000 0.271 135 P C -0.653 176.692 177.300 0.074 0.000 1.218 135 P CA -0.144 63.042 63.100 0.143 0.000 0.780 135 P CB 0.742 32.502 31.700 0.100 0.000 0.901 136 T N -1.421 113.190 114.554 0.094 0.000 2.930 136 T HA 0.566 4.888 4.350 -0.047 0.000 0.290 136 T C -0.282 174.398 174.700 -0.034 0.000 1.052 136 T CA -0.666 61.418 62.100 -0.026 0.000 1.017 136 T CB 1.021 69.857 68.868 -0.053 0.000 1.137 136 T HN 0.250 nan 8.240 nan 0.000 0.511 137 T N 1.838 116.205 114.554 -0.311 0.000 2.824 137 T HA 0.591 4.913 4.350 -0.047 0.000 0.280 137 T C -0.444 174.087 174.700 -0.281 0.000 0.995 137 T CA -0.655 61.252 62.100 -0.321 0.000 1.009 137 T CB 0.927 69.442 68.868 -0.588 0.000 0.955 137 T HN 0.733 nan 8.240 nan 0.000 0.452 138 I N 3.927 124.456 120.570 -0.068 0.000 2.377 138 I HA 0.532 4.675 4.170 -0.047 0.000 0.293 138 I C -1.007 175.159 176.117 0.082 0.000 0.987 138 I CA -0.829 60.491 61.300 0.033 0.000 1.185 138 I CB 0.674 38.721 38.000 0.078 0.000 1.341 138 I HN 0.409 nan 8.210 nan 0.000 0.455 139 M N 6.388 126.074 119.600 0.144 0.000 2.572 139 M HA 0.475 4.927 4.480 -0.047 0.000 0.299 139 M C -0.590 175.784 176.300 0.123 0.000 1.205 139 M CA -0.606 54.784 55.300 0.150 0.000 0.876 139 M CB 1.904 34.639 32.600 0.225 0.000 1.728 139 M HN 0.611 nan 8.290 nan 0.000 0.458 140 A N 2.277 125.152 122.820 0.091 0.000 2.309 140 A HA 0.432 4.724 4.320 -0.047 0.000 0.290 140 A C -0.060 177.571 177.584 0.077 0.000 1.206 140 A CA -0.382 51.700 52.037 0.075 0.000 0.850 140 A CB 0.160 19.192 19.000 0.054 0.000 1.118 140 A HN 0.787 nan 8.150 nan 0.000 0.523 141 K N 2.062 122.510 120.400 0.079 0.000 2.401 141 K HA 0.073 4.365 4.320 -0.047 0.000 0.278 141 K C -0.445 176.178 176.600 0.039 0.000 1.018 141 K CA 0.277 56.600 56.287 0.061 0.000 0.981 141 K CB 0.169 32.714 32.500 0.074 0.000 0.933 141 K HN 0.805 nan 8.250 nan 0.000 0.477 142 N N 3.398 122.097 118.700 -0.002 0.000 2.500 142 N HA 0.094 4.806 4.740 -0.047 0.000 0.236 142 N C -1.290 174.125 175.510 -0.159 0.000 1.022 142 N CA -0.305 52.710 53.050 -0.058 0.000 0.935 142 N CB 0.910 39.365 38.487 -0.052 0.000 1.147 142 N HN 0.423 nan 8.380 nan 0.000 0.512 143 E N 0.883 120.971 120.200 -0.187 0.000 2.256 143 E HA 0.446 4.768 4.350 -0.047 0.000 0.267 143 E C -0.886 175.311 176.600 -0.672 0.000 0.892 143 E CA -0.979 55.187 56.400 -0.390 0.000 0.775 143 E CB 2.555 32.080 29.700 -0.292 0.000 1.207 143 E HN 0.081 nan 8.360 nan 0.000 0.420 144 V N 3.091 122.457 119.914 -0.913 0.000 2.427 144 V HA 0.481 4.573 4.120 -0.047 0.000 0.286 144 V C -0.847 174.558 176.094 -1.147 0.000 1.034 144 V CA -0.282 61.472 62.300 -0.910 0.000 0.893 144 V CB 0.260 31.669 31.823 -0.690 0.000 0.982 144 V HN 0.504 nan 8.190 nan 0.000 0.452 145 F N 2.207 121.771 119.950 -0.643 0.000 2.650 145 F HA 0.574 5.072 4.527 -0.049 0.000 0.320 145 F C 0.130 175.692 175.800 -0.397 0.000 1.091 145 F CA -0.748 56.956 58.000 -0.493 0.000 0.962 145 F CB 1.241 39.953 39.000 -0.480 0.000 1.363 145 F HN 0.501 nan 8.300 nan 0.000 0.482 146 C N 2.621 121.977 119.300 0.094 0.000 2.401 146 C HA 0.748 5.180 4.460 -0.047 0.000 0.365 146 C C 0.138 175.315 174.990 0.312 0.000 1.250 146 C CA -0.712 58.407 59.018 0.167 0.000 2.131 146 C CB -0.088 27.722 27.740 0.118 0.000 2.445 146 C HN 0.683 nan 8.230 nan 0.000 0.550 147 V N 3.664 123.796 119.914 0.363 0.000 2.673 147 V HA 0.291 4.383 4.120 -0.047 0.000 0.303 147 V C 0.004 176.187 176.094 0.149 0.000 1.046 147 V CA 0.295 62.769 62.300 0.289 0.000 1.126 147 V CB 0.813 32.723 31.823 0.144 0.000 0.934 147 V HN 0.881 nan 8.190 nan 0.000 0.487 148 D N 5.848 126.306 120.400 0.096 0.000 2.454 148 D HA 0.451 5.063 4.640 -0.047 0.000 0.247 148 D C -1.422 174.883 176.300 0.008 0.000 1.129 148 D CA -2.167 51.858 54.000 0.041 0.000 0.877 148 D CB 2.201 43.016 40.800 0.025 0.000 1.082 148 D HN 0.409 nan 8.370 nan 0.000 0.537 149 P HA -0.127 nan 4.420 nan 0.000 0.216 149 P C 1.180 178.470 177.300 -0.017 0.000 1.153 149 P CA 0.768 63.860 63.100 -0.014 0.000 0.848 149 P CB 0.274 31.966 31.700 -0.013 0.000 0.787 150 A N 0.591 123.403 122.820 -0.013 0.000 1.986 150 A HA -0.168 4.124 4.320 -0.047 0.000 0.220 150 A C 1.881 179.454 177.584 -0.020 0.000 1.171 150 A CA 1.566 53.594 52.037 -0.016 0.000 0.640 150 A CB -0.975 18.017 19.000 -0.014 0.000 0.811 150 A HN 0.225 nan 8.150 nan 0.000 0.451 151 K N -1.390 118.998 120.400 -0.021 0.000 2.814 151 K HA 0.353 4.645 4.320 -0.047 0.000 0.213 151 K C 0.538 177.116 176.600 -0.036 0.000 1.113 151 K CA 0.312 56.582 56.287 -0.028 0.000 1.145 151 K CB 0.019 32.501 32.500 -0.030 0.000 0.948 151 K HN 0.598 nan 8.250 nan 0.000 0.464 152 G N 0.499 109.277 108.800 -0.037 0.000 2.132 152 G HA2 -0.269 3.663 3.960 -0.047 0.000 0.228 152 G HA3 -0.269 3.663 3.960 -0.047 0.000 0.228 152 G C 0.663 175.524 174.900 -0.065 0.000 1.000 152 G CA 0.143 45.215 45.100 -0.047 0.000 0.693 152 G HN 0.652 nan 8.290 nan 0.000 0.515 153 G N -0.392 108.371 108.800 -0.061 0.000 3.377 153 G HA2 -0.291 3.641 3.960 -0.047 0.000 0.304 153 G HA3 -0.291 3.641 3.960 -0.047 0.000 0.304 153 G C 0.309 175.121 174.900 -0.148 0.000 1.366 153 G CA 1.181 46.226 45.100 -0.092 0.000 1.020 153 G HN 1.267 nan 8.290 nan 0.000 0.621 154 K N 1.305 121.552 120.400 -0.254 0.000 2.164 154 K HA 0.570 4.862 4.320 -0.047 0.000 0.258 154 K C -0.205 176.285 176.600 -0.183 0.000 0.951 154 K CA -0.597 55.420 56.287 -0.450 0.000 0.844 154 K CB 1.706 33.775 32.500 -0.717 0.000 1.099 154 K HN 0.380 nan 8.250 nan 0.000 0.435 155 K N 3.488 123.867 120.400 -0.035 0.000 2.249 155 K HA 0.207 4.499 4.320 -0.047 0.000 0.280 155 K C -2.203 174.418 176.600 0.034 0.000 1.033 155 K CA -1.695 54.568 56.287 -0.040 0.000 0.946 155 K CB 0.455 32.835 32.500 -0.200 0.000 1.005 155 K HN 0.371 nan 8.250 nan 0.000 0.469 156 P HA 0.011 nan 4.420 nan 0.000 0.272 156 P C -0.808 176.540 177.300 0.079 0.000 1.230 156 P CA -0.417 62.704 63.100 0.035 0.000 0.788 156 P CB 0.644 32.346 31.700 0.004 0.000 0.949 157 A N 3.429 126.304 122.820 0.092 0.000 2.531 157 A HA 0.037 4.329 4.320 -0.047 0.000 0.236 157 A C 0.696 178.337 177.584 0.094 0.000 1.062 157 A CA 0.065 52.168 52.037 0.110 0.000 0.760 157 A CB -0.366 18.684 19.000 0.084 0.000 0.995 157 A HN 0.456 nan 8.150 nan 0.000 0.501 158 R N 0.694 121.266 120.500 0.119 0.000 2.582 158 R HA 0.406 4.718 4.340 -0.047 0.000 0.271 158 R C -0.728 175.634 176.300 0.104 0.000 1.078 158 R CA -0.237 55.932 56.100 0.114 0.000 1.127 158 R CB 0.430 30.812 30.300 0.137 0.000 1.038 158 R HN 0.662 nan 8.270 nan 0.000 0.500 159 L N 3.209 124.497 121.223 0.107 0.000 2.295 159 L HA 0.503 4.815 4.340 -0.047 0.000 0.285 159 L C -0.160 176.797 176.870 0.146 0.000 1.035 159 L CA -0.631 54.274 54.840 0.109 0.000 0.806 159 L CB 1.365 43.472 42.059 0.080 0.000 1.214 159 L HN 0.494 nan 8.230 nan 0.000 0.426 160 I N 3.230 123.900 120.570 0.166 0.000 2.433 160 I HA 0.473 4.615 4.170 -0.047 0.000 0.292 160 I C -0.966 175.311 176.117 0.268 0.000 1.001 160 I CA -0.488 60.942 61.300 0.216 0.000 1.119 160 I CB 1.770 39.892 38.000 0.203 0.000 1.289 160 I HN 0.224 nan 8.210 nan 0.000 0.438 161 V N 8.678 128.746 119.914 0.257 0.000 2.407 161 V HA 0.484 4.576 4.120 -0.047 0.000 0.291 161 V C -1.084 175.158 176.094 0.246 0.000 1.018 161 V CA -0.505 61.905 62.300 0.183 0.000 0.842 161 V CB 0.995 32.907 31.823 0.149 0.000 0.996 161 V HN 0.667 nan 8.190 nan 0.000 0.426 162 Y N 4.737 125.090 120.300 0.089 0.000 2.562 162 Y HA 0.922 5.487 4.550 0.025 0.000 0.345 162 Y C -3.094 172.854 175.900 0.079 0.000 1.045 162 Y CA -2.990 55.162 58.100 0.086 0.000 1.028 162 Y CB 1.991 40.496 38.460 0.074 0.000 1.297 162 Y HN 0.407 nan 8.280 nan 0.000 0.463 163 P HA 0.156 nan 4.420 nan 0.000 0.281 163 P C -0.985 176.434 177.300 0.200 0.000 1.281 163 P CA -0.264 62.908 63.100 0.120 0.000 0.811 163 P CB 1.210 32.982 31.700 0.120 0.000 1.154 164 D N -0.744 119.741 120.400 0.143 0.000 2.443 164 D HA -0.058 4.554 4.640 -0.047 0.000 0.239 164 D C 1.422 177.834 176.300 0.187 0.000 1.136 164 D CA -0.263 53.835 54.000 0.164 0.000 0.879 164 D CB 0.264 41.179 40.800 0.192 0.000 1.195 164 D HN 0.095 nan 8.370 nan 0.000 0.443 165 L N 4.289 125.601 121.223 0.148 0.000 2.054 165 L HA -0.168 4.144 4.340 -0.047 0.000 0.220 165 L C 2.093 179.102 176.870 0.231 0.000 1.081 165 L CA 2.763 57.690 54.840 0.145 0.000 0.780 165 L CB -1.231 40.867 42.059 0.066 0.000 0.893 165 L HN 0.717 nan 8.230 nan 0.000 0.438 166 G N -1.476 107.517 108.800 0.323 0.000 2.476 166 G HA2 -0.249 3.683 3.960 -0.047 0.000 0.218 166 G HA3 -0.249 3.683 3.960 -0.047 0.000 0.218 166 G C 1.555 176.589 174.900 0.225 0.000 1.164 166 G CA 1.295 46.632 45.100 0.395 0.000 0.768 166 G HN 0.394 nan 8.290 nan 0.000 0.560 167 V N 0.766 120.793 119.914 0.189 0.000 2.343 167 V HA -0.164 3.928 4.120 -0.047 0.000 0.247 167 V C 2.915 179.098 176.094 0.149 0.000 1.051 167 V CA 1.958 64.342 62.300 0.140 0.000 1.036 167 V CB -0.478 31.410 31.823 0.108 0.000 0.654 167 V HN 0.341 nan 8.190 nan 0.000 0.451 168 R N -0.258 120.335 120.500 0.156 0.000 2.096 168 R HA -0.115 4.197 4.340 -0.047 0.000 0.235 168 R C 2.222 178.591 176.300 0.115 0.000 1.127 168 R CA 1.391 57.574 56.100 0.139 0.000 0.968 168 R CB -0.598 29.775 30.300 0.121 0.000 0.861 168 R HN 0.433 nan 8.270 nan 0.000 0.440 169 V N 0.440 120.422 119.914 0.113 0.000 2.358 169 V HA -0.285 3.807 4.120 -0.047 0.000 0.246 169 V C 2.502 178.644 176.094 0.081 0.000 1.047 169 V CA 1.548 63.889 62.300 0.068 0.000 1.035 169 V CB -0.473 31.387 31.823 0.060 0.000 0.658 169 V HN 0.440 nan 8.190 nan 0.000 0.452 170 C N -0.057 119.337 119.300 0.158 0.000 2.425 170 C HA -0.145 4.287 4.460 -0.047 0.000 0.277 170 C C 2.669 177.856 174.990 0.328 0.000 1.280 170 C CA 0.895 60.094 59.018 0.301 0.000 1.744 170 C CB -1.037 26.946 27.740 0.405 0.000 1.989 170 C HN 0.621 nan 8.230 nan 0.000 0.491 171 E N 0.755 121.092 120.200 0.228 0.000 2.085 171 E HA -0.236 4.087 4.350 -0.047 0.000 0.194 171 E C 2.144 178.865 176.600 0.200 0.000 0.994 171 E CA 1.234 57.772 56.400 0.230 0.000 0.801 171 E CB -0.135 29.703 29.700 0.230 0.000 0.743 171 E HN 0.637 nan 8.360 nan 0.000 0.453 172 K N 0.279 120.763 120.400 0.141 0.000 2.057 172 K HA -0.097 4.195 4.320 -0.047 0.000 0.207 172 K C 2.185 178.843 176.600 0.097 0.000 1.049 172 K CA 1.270 57.623 56.287 0.110 0.000 0.931 172 K CB -0.097 32.400 32.500 -0.006 0.000 0.714 172 K HN 0.086 nan 8.250 nan 0.000 0.440 173 M N 0.241 119.858 119.600 0.029 0.000 2.108 173 M HA -0.216 4.236 4.480 -0.047 0.000 0.261 173 M C 2.358 178.700 176.300 0.069 0.000 1.066 173 M CA 1.878 57.123 55.300 -0.092 0.000 1.107 173 M CB -0.279 32.039 32.600 -0.471 0.000 1.356 173 M HN 0.249 nan 8.290 nan 0.000 0.406 174 A N -0.717 122.271 122.820 0.280 0.000 1.930 174 A HA 0.035 4.327 4.320 -0.047 0.000 0.215 174 A C 1.840 179.526 177.584 0.171 0.000 1.176 174 A CA 1.196 53.443 52.037 0.349 0.000 0.632 174 A CB -0.193 19.045 19.000 0.397 0.000 0.819 174 A HN 0.493 nan 8.150 nan 0.000 0.445 175 L N -3.260 118.039 121.223 0.127 0.000 2.993 175 L HA 0.204 4.516 4.340 -0.047 0.000 0.264 175 L C 1.864 178.729 176.870 -0.007 0.000 1.154 175 L CA 0.061 54.906 54.840 0.008 0.000 0.972 175 L CB 0.114 42.150 42.059 -0.039 0.000 1.373 175 L HN 0.460 nan 8.230 nan 0.000 0.564 176 Y N 1.293 121.576 120.300 -0.027 0.000 2.181 176 Y HA -0.289 4.228 4.550 -0.055 0.000 0.288 176 Y C 2.147 178.026 175.900 -0.036 0.000 1.146 176 Y CA 2.159 60.239 58.100 -0.033 0.000 1.164 176 Y CB 0.103 38.551 38.460 -0.020 0.000 0.982 176 Y HN 0.227 nan 8.280 nan 0.000 0.515 177 D N -0.036 120.356 120.400 -0.015 0.000 2.178 177 D HA -0.202 4.410 4.640 -0.047 0.000 0.201 177 D C 2.055 178.255 176.300 -0.166 0.000 0.980 177 D CA 1.624 55.571 54.000 -0.089 0.000 0.842 177 D CB -0.311 40.495 40.800 0.011 0.000 0.948 177 D HN 0.506 nan 8.370 nan 0.000 0.472 178 I N 0.207 120.683 120.570 -0.155 0.000 2.226 178 I HA -0.272 3.870 4.170 -0.047 0.000 0.245 178 I C 2.439 178.416 176.117 -0.234 0.000 1.100 178 I CA 1.619 62.813 61.300 -0.177 0.000 1.374 178 I CB -0.621 37.252 38.000 -0.211 0.000 1.057 178 I HN 0.198 nan 8.210 nan 0.000 0.413 179 T N -1.730 112.643 114.554 -0.301 0.000 2.929 179 T HA -0.182 4.140 4.350 -0.047 0.000 0.271 179 T C 1.705 176.226 174.700 -0.299 0.000 1.085 179 T CA 0.936 62.855 62.100 -0.302 0.000 1.125 179 T CB -0.154 68.526 68.868 -0.313 0.000 0.874 179 T HN 0.262 nan 8.240 nan 0.000 0.494 180 Q N 0.536 120.130 119.800 -0.345 0.000 2.398 180 Q HA 0.252 4.564 4.340 -0.047 0.000 0.204 180 Q C 1.745 177.656 176.000 -0.148 0.000 0.932 180 Q CA 0.868 56.524 55.803 -0.245 0.000 0.916 180 Q CB 0.252 28.827 28.738 -0.271 0.000 1.024 180 Q HN 0.640 nan 8.270 nan 0.000 0.504 181 K N -1.000 119.305 120.400 -0.159 0.000 2.443 181 K HA 0.110 4.402 4.320 -0.047 0.000 0.200 181 K C 1.656 178.168 176.600 -0.147 0.000 1.278 181 K CA -0.125 56.089 56.287 -0.121 0.000 0.925 181 K CB 0.272 32.721 32.500 -0.087 0.000 1.225 181 K HN -0.073 nan 8.250 nan 0.000 0.514 182 L N 2.490 123.613 121.223 -0.166 0.000 2.027 182 L HA 0.002 4.314 4.340 -0.047 0.000 0.206 182 L C -1.349 175.379 176.870 -0.235 0.000 1.074 182 L CA 1.776 56.527 54.840 -0.148 0.000 0.745 182 L CB -0.700 41.308 42.059 -0.086 0.000 0.898 182 L HN -0.032 nan 8.230 nan 0.000 0.433 183 P HA -0.171 nan 4.420 nan 0.000 0.215 183 P C 1.393 178.384 177.300 -0.514 0.000 1.153 183 P CA 1.368 64.092 63.100 -0.627 0.000 0.853 183 P CB 0.021 30.880 31.700 -1.402 0.000 0.788 184 Q N -0.454 119.108 119.800 -0.396 0.000 2.124 184 Q HA -0.092 4.220 4.340 -0.047 0.000 0.202 184 Q C 2.275 178.186 176.000 -0.148 0.000 0.977 184 Q CA 1.946 57.638 55.803 -0.186 0.000 0.850 184 Q CB -1.280 27.403 28.738 -0.092 0.000 0.901 184 Q HN 0.177 nan 8.270 nan 0.000 0.429 185 A N 0.142 122.877 122.820 -0.142 0.000 1.930 185 A HA -0.119 4.173 4.320 -0.047 0.000 0.217 185 A C 2.178 179.702 177.584 -0.101 0.000 1.175 185 A CA 1.698 53.677 52.037 -0.096 0.000 0.627 185 A CB -0.659 18.295 19.000 -0.077 0.000 0.815 185 A HN 0.340 nan 8.150 nan 0.000 0.443 186 V N -3.073 116.751 119.914 -0.149 0.000 2.992 186 V HA 0.148 4.240 4.120 -0.047 0.000 0.250 186 V C 1.744 177.686 176.094 -0.253 0.000 1.090 186 V CA 1.483 63.696 62.300 -0.145 0.000 1.101 186 V CB -0.249 31.503 31.823 -0.117 0.000 0.743 186 V HN 0.646 nan 8.190 nan 0.000 0.468 187 M N -1.105 118.270 119.600 -0.374 0.000 2.289 187 M HA 0.662 5.114 4.480 -0.047 0.000 0.335 187 M C 1.193 177.359 176.300 -0.224 0.000 0.961 187 M CA 0.470 55.456 55.300 -0.523 0.000 1.018 187 M CB 0.674 32.611 32.600 -1.104 0.000 1.678 187 M HN 0.433 nan 8.290 nan 0.000 0.589 188 G N 2.442 111.156 108.800 -0.143 0.000 2.651 188 G HA2 -0.449 3.483 3.960 -0.047 0.000 0.315 188 G HA3 -0.449 3.483 3.960 -0.047 0.000 0.315 188 G C 0.896 175.754 174.900 -0.070 0.000 1.258 188 G CA 1.488 46.548 45.100 -0.067 0.000 1.002 188 G HN 0.890 nan 8.290 nan 0.000 0.551 189 A N -0.661 122.140 122.820 -0.032 0.000 2.178 189 A HA 0.258 4.550 4.320 -0.047 0.000 0.218 189 A C 2.552 179.956 177.584 -0.300 0.000 1.157 189 A CA 2.562 54.543 52.037 -0.094 0.000 0.689 189 A CB -0.473 18.566 19.000 0.065 0.000 0.787 189 A HN 1.252 nan 8.150 nan 0.000 0.465 190 S N -1.584 114.048 115.700 -0.113 0.000 2.489 190 S HA 0.003 4.445 4.470 -0.047 0.000 0.228 190 S C 0.490 175.039 174.600 -0.086 0.000 0.995 190 S CA -0.074 58.106 58.200 -0.034 0.000 0.934 190 S CB -0.299 62.966 63.200 0.108 0.000 0.771 190 S HN 0.613 nan 8.310 nan 0.000 0.522 191 Y N 3.381 123.496 120.300 -0.308 0.000 2.637 191 Y HA 0.454 4.973 4.550 -0.051 0.000 0.350 191 Y C 1.237 176.862 175.900 -0.459 0.000 1.069 191 Y CA -1.442 56.469 58.100 -0.316 0.000 1.397 191 Y CB -0.056 38.239 38.460 -0.276 0.000 1.163 191 Y HN 0.052 nan 8.280 nan 0.000 0.527 192 G N 4.439 112.833 108.800 -0.677 0.000 2.421 192 G HA2 -0.234 3.698 3.960 -0.047 0.000 0.217 192 G HA3 -0.234 3.698 3.960 -0.047 0.000 0.217 192 G C 1.057 175.466 174.900 -0.819 0.000 1.143 192 G CA 0.159 44.848 45.100 -0.684 0.000 0.784 192 G HN 0.635 nan 8.290 nan 0.000 0.541 193 F N 1.417 120.791 119.950 -0.960 0.000 2.699 193 F HA 0.036 4.546 4.527 -0.028 0.000 0.298 193 F C 2.841 178.440 175.800 -0.334 0.000 1.154 193 F CA 0.921 58.623 58.000 -0.497 0.000 1.457 193 F CB -0.024 38.762 39.000 -0.357 0.000 1.106 193 F HN 0.362 nan 8.300 nan 0.000 0.585 194 Q N -0.911 118.570 119.800 -0.533 0.000 2.451 194 Q HA -0.082 4.230 4.340 -0.047 0.000 0.206 194 Q C -0.607 175.332 176.000 -0.101 0.000 0.947 194 Q CA 0.728 56.387 55.803 -0.240 0.000 0.937 194 Q CB -0.253 28.299 28.738 -0.309 0.000 1.025 194 Q HN 0.243 nan 8.270 nan 0.000 0.511 195 Y N 1.987 122.263 120.300 -0.040 0.000 2.341 195 Y HA 0.296 4.818 4.550 -0.046 0.000 0.337 195 Y C 0.492 176.152 175.900 -0.399 0.000 1.014 195 Y CA -1.911 56.101 58.100 -0.146 0.000 1.111 195 Y CB 1.564 39.919 38.460 -0.174 0.000 1.194 195 Y HN 0.118 nan 8.280 nan 0.000 0.462 196 S N 3.244 118.669 115.700 -0.458 0.000 2.589 196 S HA 0.178 4.620 4.470 -0.047 0.000 0.265 196 S C -1.952 172.368 174.600 -0.466 0.000 1.342 196 S CA -0.942 56.603 58.200 -1.093 0.000 1.005 196 S CB 1.183 64.043 63.200 -0.567 0.000 0.909 196 S HN 0.427 nan 8.310 nan 0.000 0.555 197 P HA -0.100 nan 4.420 nan 0.000 0.216 197 P C 1.563 178.831 177.300 -0.054 0.000 1.153 197 P CA 2.086 65.130 63.100 -0.094 0.000 0.858 197 P CB -0.262 31.459 31.700 0.035 0.000 0.789 198 A N -0.697 122.086 122.820 -0.063 0.000 1.972 198 A HA -0.243 4.049 4.320 -0.047 0.000 0.219 198 A C 2.194 179.724 177.584 -0.090 0.000 1.169 198 A CA 1.516 53.540 52.037 -0.020 0.000 0.635 198 A CB -1.150 17.844 19.000 -0.009 0.000 0.810 198 A HN 0.220 nan 8.150 nan 0.000 0.446 199 Q N -1.195 118.513 119.800 -0.155 0.000 2.187 199 Q HA -0.065 4.247 4.340 -0.047 0.000 0.199 199 Q C 2.318 178.033 176.000 -0.475 0.000 0.957 199 Q CA 1.097 56.744 55.803 -0.260 0.000 0.857 199 Q CB -0.094 28.542 28.738 -0.170 0.000 0.929 199 Q HN 0.672 nan 8.270 nan 0.000 0.453 200 R N 0.184 120.486 120.500 -0.330 0.000 2.081 200 R HA -0.136 4.177 4.340 -0.047 0.000 0.235 200 R C 2.120 178.333 176.300 -0.144 0.000 1.131 200 R CA 1.170 57.121 56.100 -0.249 0.000 0.960 200 R CB -0.130 30.121 30.300 -0.083 0.000 0.856 200 R HN 0.087 nan 8.270 nan 0.000 0.436 201 V N 1.216 121.068 119.914 -0.103 0.000 2.287 201 V HA -0.276 3.817 4.120 -0.047 0.000 0.248 201 V C 2.338 178.363 176.094 -0.116 0.000 1.053 201 V CA 2.307 64.559 62.300 -0.080 0.000 1.027 201 V CB -0.598 31.218 31.823 -0.011 0.000 0.646 201 V HN 0.509 nan 8.190 nan 0.000 0.447 202 E N -0.798 119.332 120.200 -0.117 0.000 2.110 202 E HA -0.290 4.032 4.350 -0.047 0.000 0.193 202 E C 2.212 178.750 176.600 -0.104 0.000 0.988 202 E CA 1.739 58.072 56.400 -0.111 0.000 0.804 202 E CB -0.291 29.353 29.700 -0.094 0.000 0.745 202 E HN 0.696 nan 8.360 nan 0.000 0.458 203 Y N 1.120 121.252 120.300 -0.280 0.000 2.163 203 Y HA -0.142 4.381 4.550 -0.046 0.000 0.288 203 Y C 1.957 177.775 175.900 -0.136 0.000 1.136 203 Y CA 1.586 59.543 58.100 -0.239 0.000 1.147 203 Y CB -0.274 37.950 38.460 -0.393 0.000 0.987 203 Y HN 0.022 nan 8.280 nan 0.000 0.509 204 L N -0.647 120.463 121.223 -0.188 0.000 2.046 204 L HA -0.256 4.056 4.340 -0.047 0.000 0.208 204 L C 2.495 179.253 176.870 -0.188 0.000 1.077 204 L CA 1.288 55.996 54.840 -0.221 0.000 0.747 204 L CB -0.697 41.278 42.059 -0.140 0.000 0.896 204 L HN 0.278 nan 8.230 nan 0.000 0.432 205 L N -0.218 120.887 121.223 -0.196 0.000 2.017 205 L HA -0.254 4.058 4.340 -0.047 0.000 0.208 205 L C 2.766 179.568 176.870 -0.114 0.000 1.073 205 L CA 1.447 56.170 54.840 -0.194 0.000 0.745 205 L CB -0.441 41.434 42.059 -0.307 0.000 0.894 205 L HN 0.249 nan 8.230 nan 0.000 0.432 206 K N 0.115 120.430 120.400 -0.141 0.000 2.026 206 K HA -0.215 4.077 4.320 -0.047 0.000 0.208 206 K C 2.134 178.653 176.600 -0.134 0.000 1.048 206 K CA 1.396 57.614 56.287 -0.116 0.000 0.929 206 K CB -0.134 32.308 32.500 -0.097 0.000 0.713 206 K HN 0.274 nan 8.250 nan 0.000 0.439 207 A N 1.405 124.078 122.820 -0.246 0.000 1.892 207 A HA -0.235 4.057 4.320 -0.047 0.000 0.218 207 A C 2.060 179.604 177.584 -0.066 0.000 1.188 207 A CA 1.552 53.451 52.037 -0.231 0.000 0.631 207 A CB -1.222 17.539 19.000 -0.397 0.000 0.822 207 A HN 0.748 nan 8.150 nan 0.000 0.447 208 W N 0.178 121.357 121.300 -0.202 0.000 2.381 208 W HA -0.079 4.553 4.660 -0.046 0.000 0.301 208 W C 2.407 178.862 176.519 -0.108 0.000 1.205 208 W CA 1.605 58.865 57.345 -0.141 0.000 1.285 208 W CB -0.110 29.266 29.460 -0.140 0.000 1.133 208 W HN 0.437 nan 8.180 nan 0.000 0.521 209 A N 0.932 123.781 122.820 0.048 0.000 2.014 209 A HA -0.224 4.068 4.320 -0.047 0.000 0.218 209 A C 1.754 179.295 177.584 -0.072 0.000 1.163 209 A CA 1.659 53.688 52.037 -0.013 0.000 0.652 209 A CB -0.870 18.127 19.000 -0.005 0.000 0.808 209 A HN 0.582 nan 8.150 nan 0.000 0.449 210 E N -0.148 120.001 120.200 -0.085 0.000 2.482 210 E HA -0.036 4.286 4.350 -0.047 0.000 0.196 210 E C -0.122 176.413 176.600 -0.108 0.000 1.047 210 E CA 0.152 56.503 56.400 -0.082 0.000 0.869 210 E CB 0.005 29.665 29.700 -0.067 0.000 0.836 210 E HN 0.213 nan 8.360 nan 0.000 0.520 211 K N 1.726 122.024 120.400 -0.170 0.000 2.143 211 K HA 0.136 4.428 4.320 -0.047 0.000 0.272 211 K C 0.390 176.882 176.600 -0.180 0.000 1.001 211 K CA -0.262 55.909 56.287 -0.194 0.000 0.915 211 K CB 1.893 34.215 32.500 -0.297 0.000 1.047 211 K HN -0.049 nan 8.250 nan 0.000 0.458 212 K N 0.793 121.115 120.400 -0.130 0.000 2.057 212 K HA -0.154 4.138 4.320 -0.047 0.000 0.206 212 K C -0.225 176.301 176.600 -0.124 0.000 1.050 212 K CA 1.558 57.783 56.287 -0.104 0.000 0.935 212 K CB 0.259 32.717 32.500 -0.070 0.000 0.715 212 K HN 0.516 nan 8.250 nan 0.000 0.439 213 D N 0.516 120.828 120.400 -0.147 0.000 2.429 213 D HA 0.207 4.819 4.640 -0.047 0.000 0.255 213 D C -2.779 173.396 176.300 -0.209 0.000 1.257 213 D CA -2.211 51.703 54.000 -0.142 0.000 0.890 213 D CB 1.305 42.060 40.800 -0.075 0.000 1.267 213 D HN -0.016 nan 8.370 nan 0.000 0.521 214 P HA 0.175 nan 4.420 nan 0.000 0.271 214 P C -0.394 176.583 177.300 -0.538 0.000 1.216 214 P CA -0.469 62.175 63.100 -0.760 0.000 0.771 214 P CB 0.938 31.564 31.700 -1.790 0.000 0.864 215 M N 2.609 121.993 119.600 -0.361 0.000 2.327 215 M HA 0.587 5.039 4.480 -0.047 0.000 0.298 215 M C -0.964 175.298 176.300 -0.064 0.000 1.065 215 M CA -0.298 54.878 55.300 -0.206 0.000 0.916 215 M CB 2.436 34.973 32.600 -0.104 0.000 1.630 215 M HN 0.530 nan 8.290 nan 0.000 0.442 216 G N 3.978 112.838 108.800 0.100 0.000 2.533 216 G HA2 0.845 4.778 3.960 -0.047 0.000 0.304 216 G HA3 0.845 4.778 3.960 -0.047 0.000 0.304 216 G C -1.753 173.235 174.900 0.147 0.000 1.263 216 G CA -0.604 44.582 45.100 0.144 0.000 0.964 216 G HN 0.774 nan 8.290 nan 0.000 0.479 217 F N -1.187 118.727 119.950 -0.060 0.000 2.668 217 F HA 0.815 5.314 4.527 -0.046 0.000 0.309 217 F C -0.508 175.278 175.800 -0.024 0.000 1.117 217 F CA -1.324 56.638 58.000 -0.063 0.000 0.951 217 F CB 1.548 40.490 39.000 -0.096 0.000 1.323 217 F HN 0.393 nan 8.300 nan 0.000 0.451 218 S N 1.239 117.032 115.700 0.155 0.000 2.462 218 S HA 0.400 4.842 4.470 -0.047 0.000 0.294 218 S C -1.728 173.068 174.600 0.326 0.000 1.144 218 S CA -0.430 57.839 58.200 0.114 0.000 1.088 218 S CB 0.774 64.015 63.200 0.069 0.000 1.009 218 S HN 0.616 nan 8.310 nan 0.000 0.484 219 Y N 2.868 123.289 120.300 0.203 0.000 2.353 219 Y HA 0.312 4.833 4.550 -0.048 0.000 0.340 219 Y C -0.737 175.296 175.900 0.223 0.000 0.972 219 Y CA -0.866 57.426 58.100 0.319 0.000 1.157 219 Y CB 0.608 39.378 38.460 0.516 0.000 1.157 219 Y HN 0.498 nan 8.280 nan 0.000 0.495 220 D N 4.947 125.173 120.400 -0.289 0.000 2.427 220 D HA 0.157 4.769 4.640 -0.047 0.000 0.226 220 D C -0.462 175.657 176.300 -0.302 0.000 1.076 220 D CA -0.170 53.728 54.000 -0.171 0.000 0.849 220 D CB 1.256 41.998 40.800 -0.097 0.000 1.052 220 D HN 0.466 nan 8.370 nan 0.000 0.515 221 T N 1.822 116.373 114.554 -0.004 0.000 2.832 221 T HA 0.144 4.466 4.350 -0.047 0.000 0.296 221 T C 0.815 175.595 174.700 0.133 0.000 0.968 221 T CA -0.448 61.742 62.100 0.151 0.000 1.107 221 T CB 1.194 70.381 68.868 0.531 0.000 0.916 221 T HN 0.113 nan 8.240 nan 0.000 0.517 222 R N 2.056 122.598 120.500 0.069 0.000 2.343 222 R HA 0.190 4.502 4.340 -0.047 0.000 0.326 222 R C -0.194 176.210 176.300 0.172 0.000 1.055 222 R CA -0.226 55.910 56.100 0.060 0.000 0.961 222 R CB -0.697 29.574 30.300 -0.049 0.000 0.978 222 R HN 0.964 nan 8.270 nan 0.000 0.443 223 C N 5.066 124.506 119.300 0.234 0.000 3.442 223 C HA -0.164 4.269 4.460 -0.047 0.000 0.288 223 C C 1.356 176.566 174.990 0.367 0.000 1.238 223 C CA -0.016 59.198 59.018 0.327 0.000 2.320 223 C CB -2.967 25.035 27.740 0.437 0.000 1.459 223 C HN 1.012 nan 8.230 nan 0.000 0.544 224 F N 1.835 121.910 119.950 0.208 0.000 2.063 224 F HA -0.207 4.291 4.527 -0.048 0.000 0.298 224 F C 2.011 177.922 175.800 0.185 0.000 1.109 224 F CA 2.420 60.540 58.000 0.200 0.000 1.212 224 F CB 0.007 39.116 39.000 0.180 0.000 0.973 224 F HN 0.493 nan 8.300 nan 0.000 0.480 225 D N -0.342 120.301 120.400 0.406 0.000 2.172 225 D HA -0.186 4.426 4.640 -0.047 0.000 0.196 225 D C 2.411 178.767 176.300 0.093 0.000 0.999 225 D CA 1.737 55.895 54.000 0.262 0.000 0.856 225 D CB -0.540 40.415 40.800 0.259 0.000 0.934 225 D HN 0.255 nan 8.370 nan 0.000 0.453 226 S N -0.671 115.089 115.700 0.101 0.000 2.453 226 S HA -0.087 4.355 4.470 -0.047 0.000 0.231 226 S C 2.024 176.564 174.600 -0.100 0.000 1.005 226 S CA 1.307 59.452 58.200 -0.091 0.000 0.949 226 S CB -0.115 62.978 63.200 -0.178 0.000 0.774 226 S HN 0.535 nan 8.310 nan 0.000 0.510 227 T N -0.516 114.062 114.554 0.039 0.000 3.067 227 T HA 0.137 4.459 4.350 -0.047 0.000 0.261 227 T C 0.625 175.249 174.700 -0.126 0.000 1.110 227 T CA 0.014 62.129 62.100 0.026 0.000 1.113 227 T CB -0.408 68.440 68.868 -0.034 0.000 0.917 227 T HN 0.034 nan 8.240 nan 0.000 0.499 228 V N 4.299 124.103 119.914 -0.184 0.000 2.450 228 V HA 0.268 4.360 4.120 -0.047 0.000 0.281 228 V C 1.153 177.194 176.094 -0.088 0.000 1.019 228 V CA -0.208 62.010 62.300 -0.138 0.000 1.062 228 V CB -0.292 31.493 31.823 -0.063 0.000 0.979 228 V HN 0.710 nan 8.190 nan 0.000 0.477 229 T N 1.003 115.516 114.554 -0.068 0.000 2.874 229 T HA 0.319 4.641 4.350 -0.047 0.000 0.281 229 T C 1.017 175.693 174.700 -0.040 0.000 0.994 229 T CA -0.606 61.459 62.100 -0.059 0.000 1.015 229 T CB 1.306 70.143 68.868 -0.051 0.000 1.028 229 T HN 0.649 nan 8.240 nan 0.000 0.523 230 E N 0.135 120.312 120.200 -0.038 0.000 2.114 230 E HA -0.233 4.089 4.350 -0.047 0.000 0.199 230 E C 2.298 178.892 176.600 -0.009 0.000 1.008 230 E CA 1.304 57.693 56.400 -0.017 0.000 0.810 230 E CB -0.118 29.570 29.700 -0.019 0.000 0.739 230 E HN 0.635 nan 8.360 nan 0.000 0.456 231 R N 0.783 121.271 120.500 -0.020 0.000 2.081 231 R HA -0.179 4.133 4.340 -0.047 0.000 0.235 231 R C 1.578 177.873 176.300 -0.009 0.000 1.131 231 R CA 1.795 57.884 56.100 -0.018 0.000 0.960 231 R CB -0.014 30.264 30.300 -0.036 0.000 0.856 231 R HN 0.115 nan 8.270 nan 0.000 0.436 232 D N 0.433 120.826 120.400 -0.012 0.000 2.133 232 D HA -0.187 4.425 4.640 -0.047 0.000 0.195 232 D C 1.858 178.165 176.300 0.012 0.000 0.997 232 D CA 1.408 55.415 54.000 0.012 0.000 0.840 232 D CB -0.133 40.671 40.800 0.008 0.000 0.947 232 D HN 0.340 nan 8.370 nan 0.000 0.452 233 I N 0.365 120.942 120.570 0.011 0.000 2.439 233 I HA -0.143 3.999 4.170 -0.047 0.000 0.251 233 I C 2.408 178.530 176.117 0.007 0.000 1.139 233 I CA 0.737 62.050 61.300 0.021 0.000 1.438 233 I CB 0.024 38.058 38.000 0.057 0.000 1.085 233 I HN -0.122 nan 8.210 nan 0.000 0.427 234 R N -0.234 120.272 120.500 0.010 0.000 2.115 234 R HA -0.065 4.247 4.340 -0.047 0.000 0.226 234 R C 2.252 178.539 176.300 -0.023 0.000 1.100 234 R CA 1.537 57.644 56.100 0.010 0.000 0.980 234 R CB -0.541 29.774 30.300 0.024 0.000 0.875 234 R HN 0.266 nan 8.270 nan 0.000 0.445 235 T N 1.130 115.671 114.554 -0.022 0.000 2.746 235 T HA -0.150 4.172 4.350 -0.047 0.000 0.267 235 T C 1.468 176.094 174.700 -0.123 0.000 1.039 235 T CA 1.423 63.505 62.100 -0.029 0.000 1.142 235 T CB -0.088 68.804 68.868 0.039 0.000 0.866 235 T HN 0.359 nan 8.240 nan 0.000 0.444 236 E N 0.687 120.777 120.200 -0.185 0.000 2.085 236 E HA -0.182 4.141 4.350 -0.047 0.000 0.194 236 E C 2.297 178.381 176.600 -0.861 0.000 0.994 236 E CA 1.127 57.254 56.400 -0.455 0.000 0.801 236 E CB -0.109 29.371 29.700 -0.366 0.000 0.743 236 E HN 0.556 nan 8.360 nan 0.000 0.453 237 E N 0.563 120.477 120.200 -0.477 0.000 2.085 237 E HA -0.217 4.105 4.350 -0.047 0.000 0.194 237 E C 2.104 178.622 176.600 -0.137 0.000 0.994 237 E CA 1.634 57.885 56.400 -0.249 0.000 0.801 237 E CB 0.007 29.738 29.700 0.051 0.000 0.743 237 E HN 0.250 nan 8.360 nan 0.000 0.453 238 S N 0.282 115.920 115.700 -0.104 0.000 2.399 238 S HA -0.155 4.288 4.470 -0.047 0.000 0.231 238 S C 2.023 176.588 174.600 -0.058 0.000 1.022 238 S CA 1.082 59.255 58.200 -0.046 0.000 0.983 238 S CB -0.520 62.665 63.200 -0.026 0.000 0.803 238 S HN 0.308 nan 8.310 nan 0.000 0.480 239 I N 0.202 120.689 120.570 -0.139 0.000 2.233 239 I HA -0.119 4.023 4.170 -0.047 0.000 0.243 239 I C 2.329 178.464 176.117 0.030 0.000 1.093 239 I CA 1.195 62.444 61.300 -0.085 0.000 1.380 239 I CB -0.536 37.392 38.000 -0.119 0.000 1.067 239 I HN 0.199 nan 8.210 nan 0.000 0.413 240 Y N 1.155 121.467 120.300 0.020 0.000 2.165 240 Y HA -0.234 4.288 4.550 -0.047 0.000 0.286 240 Y C 2.628 178.544 175.900 0.026 0.000 1.155 240 Y CA 0.714 58.828 58.100 0.022 0.000 1.164 240 Y CB -1.191 37.296 38.460 0.046 0.000 0.978 240 Y HN 0.267 nan 8.280 nan 0.000 0.513 241 Q N -0.481 119.419 119.800 0.166 0.000 2.436 241 Q HA 0.061 4.373 4.340 -0.047 0.000 0.209 241 Q C 2.330 178.368 176.000 0.062 0.000 0.965 241 Q CA 0.881 56.746 55.803 0.104 0.000 0.910 241 Q CB -0.363 28.419 28.738 0.074 0.000 0.980 241 Q HN 0.522 nan 8.270 nan 0.000 0.491 242 A N 0.270 123.121 122.820 0.052 0.000 2.066 242 A HA -0.053 4.239 4.320 -0.047 0.000 0.218 242 A C 1.219 178.823 177.584 0.033 0.000 1.157 242 A CA 0.148 52.203 52.037 0.031 0.000 0.670 242 A CB -0.280 18.731 19.000 0.018 0.000 0.804 242 A HN 0.351 nan 8.150 nan 0.000 0.453 243 C N 0.451 119.780 119.300 0.048 0.000 2.700 243 C HA 0.359 4.791 4.460 -0.047 0.000 0.397 243 C C 1.094 176.104 174.990 0.032 0.000 1.301 243 C CA -0.541 58.499 59.018 0.036 0.000 2.219 243 C CB 0.308 28.074 27.740 0.043 0.000 2.699 243 C HN 0.465 nan 8.230 nan 0.000 0.669 244 S N 2.227 117.941 115.700 0.022 0.000 2.430 244 S HA 0.435 4.877 4.470 -0.047 0.000 0.282 244 S C -0.295 174.321 174.600 0.027 0.000 1.186 244 S CA -0.120 58.093 58.200 0.022 0.000 1.060 244 S CB -0.302 62.907 63.200 0.015 0.000 0.966 244 S HN 0.418 nan 8.310 nan 0.000 0.501 245 L N 4.500 125.744 121.223 0.035 0.000 2.323 245 L HA 0.616 4.928 4.340 -0.047 0.000 0.265 245 L C -2.108 174.788 176.870 0.043 0.000 1.012 245 L CA -2.565 52.301 54.840 0.044 0.000 0.820 245 L CB 1.281 43.375 42.059 0.060 0.000 1.334 245 L HN 0.330 nan 8.230 nan 0.000 0.427 246 P HA 0.094 nan 4.420 nan 0.000 0.272 246 P C 0.080 177.414 177.300 0.058 0.000 1.223 246 P CA -0.308 62.822 63.100 0.051 0.000 0.784 246 P CB 1.094 32.829 31.700 0.059 0.000 0.923 247 E N 1.324 121.552 120.200 0.047 0.000 2.086 247 E HA -0.250 4.072 4.350 -0.047 0.000 0.200 247 E C 1.657 178.289 176.600 0.053 0.000 1.012 247 E CA 1.668 58.093 56.400 0.040 0.000 0.812 247 E CB -0.347 29.370 29.700 0.029 0.000 0.743 247 E HN 0.653 nan 8.360 nan 0.000 0.453 248 E N -0.139 120.109 120.200 0.080 0.000 2.118 248 E HA -0.184 4.138 4.350 -0.047 0.000 0.195 248 E C 1.902 178.583 176.600 0.136 0.000 0.992 248 E CA 1.120 57.588 56.400 0.113 0.000 0.804 248 E CB -0.042 29.771 29.700 0.189 0.000 0.741 248 E HN 0.214 nan 8.360 nan 0.000 0.458 249 A N 1.174 124.092 122.820 0.163 0.000 1.930 249 A HA -0.147 4.145 4.320 -0.047 0.000 0.217 249 A C 2.106 179.755 177.584 0.107 0.000 1.175 249 A CA 1.178 53.321 52.037 0.177 0.000 0.627 249 A CB -0.382 18.716 19.000 0.163 0.000 0.815 249 A HN 0.174 nan 8.150 nan 0.000 0.443 250 R N -0.721 119.828 120.500 0.082 0.000 2.083 250 R HA -0.121 4.191 4.340 -0.047 0.000 0.237 250 R C 2.271 178.606 176.300 0.059 0.000 1.137 250 R CA 1.958 58.100 56.100 0.070 0.000 0.951 250 R CB -0.975 29.351 30.300 0.043 0.000 0.851 250 R HN 0.533 nan 8.270 nan 0.000 0.434 251 T N 0.967 115.532 114.554 0.019 0.000 2.674 251 T HA -0.146 4.176 4.350 -0.047 0.000 0.265 251 T C 1.993 176.657 174.700 -0.059 0.000 1.039 251 T CA 1.535 63.627 62.100 -0.012 0.000 1.150 251 T CB -0.297 68.536 68.868 -0.058 0.000 0.864 251 T HN 0.406 nan 8.240 nan 0.000 0.427 252 A N 0.853 123.575 122.820 -0.164 0.000 1.933 252 A HA 0.017 4.309 4.320 -0.047 0.000 0.218 252 A C 2.307 179.819 177.584 -0.120 0.000 1.175 252 A CA 1.123 52.969 52.037 -0.319 0.000 0.628 252 A CB -0.778 17.821 19.000 -0.668 0.000 0.814 252 A HN 0.519 nan 8.150 nan 0.000 0.444 253 I N -1.427 119.157 120.570 0.024 0.000 2.315 253 I HA -0.250 3.892 4.170 -0.047 0.000 0.248 253 I C 2.493 178.693 176.117 0.137 0.000 1.117 253 I CA 1.734 63.109 61.300 0.126 0.000 1.404 253 I CB -0.357 37.760 38.000 0.194 0.000 1.071 253 I HN 0.556 nan 8.210 nan 0.000 0.419 254 H N 0.463 119.549 119.070 0.027 0.000 2.321 254 H HA -0.125 4.404 4.556 -0.046 0.000 0.300 254 H C 2.406 177.715 175.328 -0.032 0.000 1.087 254 H CA 2.029 58.086 56.048 0.014 0.000 1.319 254 H CB -0.018 29.743 29.762 -0.002 0.000 1.379 254 H HN 0.085 nan 8.280 nan 0.000 0.501 255 S N -0.204 115.409 115.700 -0.145 0.000 2.356 255 S HA -0.119 4.324 4.470 -0.047 0.000 0.223 255 S C 2.284 176.731 174.600 -0.255 0.000 1.032 255 S CA 1.302 59.369 58.200 -0.221 0.000 1.005 255 S CB -0.319 62.769 63.200 -0.187 0.000 0.867 255 S HN 0.357 nan 8.310 nan 0.000 0.449 256 L N 0.796 121.869 121.223 -0.249 0.000 2.083 256 L HA -0.129 4.183 4.340 -0.047 0.000 0.209 256 L C 2.664 179.204 176.870 -0.551 0.000 1.083 256 L CA 1.157 55.743 54.840 -0.423 0.000 0.752 256 L CB -1.017 40.804 42.059 -0.397 0.000 0.899 256 L HN 0.307 nan 8.230 nan 0.000 0.433 257 T N -0.938 113.487 114.554 -0.216 0.000 2.674 257 T HA -0.164 4.158 4.350 -0.047 0.000 0.265 257 T C 1.779 176.412 174.700 -0.112 0.000 1.039 257 T CA 1.275 63.371 62.100 -0.007 0.000 1.150 257 T CB -0.094 68.837 68.868 0.105 0.000 0.864 257 T HN 0.269 nan 8.240 nan 0.000 0.427 258 E N 0.779 120.840 120.200 -0.230 0.000 2.216 258 E HA 0.041 4.363 4.350 -0.047 0.000 0.192 258 E C 2.336 178.852 176.600 -0.139 0.000 0.988 258 E CA 0.694 56.977 56.400 -0.195 0.000 0.834 258 E CB -0.048 29.472 29.700 -0.300 0.000 0.772 258 E HN 0.466 nan 8.360 nan 0.000 0.479 259 R N -0.547 119.849 120.500 -0.175 0.000 2.206 259 R HA 0.126 4.438 4.340 -0.047 0.000 0.198 259 R C 1.880 178.098 176.300 -0.135 0.000 0.986 259 R CA 0.335 56.355 56.100 -0.134 0.000 1.029 259 R CB 0.263 30.479 30.300 -0.140 0.000 0.966 259 R HN 0.032 nan 8.270 nan 0.000 0.487 260 L N -1.895 119.201 121.223 -0.210 0.000 2.666 260 L HA 0.188 4.500 4.340 -0.047 0.000 0.184 260 L C 1.385 178.219 176.870 -0.060 0.000 1.092 260 L CA 0.761 55.486 54.840 -0.192 0.000 0.857 260 L CB -0.283 41.586 42.059 -0.317 0.000 1.281 260 L HN -0.128 nan 8.230 nan 0.000 0.489 261 Y N 0.689 120.993 120.300 0.008 0.000 2.181 261 Y HA -0.103 4.416 4.550 -0.051 0.000 0.288 261 Y C 2.684 178.585 175.900 0.002 0.000 1.146 261 Y CA 1.650 59.766 58.100 0.026 0.000 1.164 261 Y CB -1.531 36.968 38.460 0.065 0.000 0.982 261 Y HN 0.216 nan 8.280 nan 0.000 0.515 262 V N -2.502 117.485 119.914 0.122 0.000 2.759 262 V HA 0.374 4.466 4.120 -0.047 0.000 0.256 262 V C 1.014 177.119 176.094 0.018 0.000 1.080 262 V CA 1.090 63.424 62.300 0.057 0.000 1.101 262 V CB -0.927 30.914 31.823 0.029 0.000 0.698 262 V HN 0.448 nan 8.190 nan 0.000 0.477 263 G N -2.347 106.450 108.800 -0.006 0.000 2.359 263 G HA2 0.589 4.521 3.960 -0.047 0.000 0.293 263 G HA3 0.589 4.521 3.960 -0.047 0.000 0.293 263 G C -0.468 174.312 174.900 -0.201 0.000 1.300 263 G CA -0.102 44.952 45.100 -0.078 0.000 0.888 263 G HN 1.696 nan 8.290 nan 0.000 0.541 264 G N -0.998 107.432 108.800 -0.616 0.000 2.336 264 G HA2 0.670 4.602 3.960 -0.047 0.000 0.300 264 G HA3 0.670 4.602 3.960 -0.047 0.000 0.300 264 G C -3.499 170.658 174.900 -1.238 0.000 1.375 264 G CA 0.144 44.741 45.100 -0.839 0.000 0.885 264 G HN 0.856 nan 8.290 nan 0.000 0.599 265 P HA 0.400 nan 4.420 nan 0.000 0.276 265 P C -0.443 176.610 177.300 -0.412 0.000 1.230 265 P CA -0.012 62.764 63.100 -0.541 0.000 0.776 265 P CB 0.901 32.468 31.700 -0.221 0.000 0.888 266 M N 3.027 122.346 119.600 -0.469 0.000 2.336 266 M HA 0.444 4.896 4.480 -0.047 0.000 0.342 266 M C -0.507 175.509 176.300 -0.474 0.000 1.128 266 M CA -0.442 54.672 55.300 -0.310 0.000 1.016 266 M CB 1.088 33.567 32.600 -0.202 0.000 1.665 266 M HN 0.192 nan 8.290 nan 0.000 0.445 267 F N 1.500 121.408 119.950 -0.070 0.000 2.508 267 F HA 0.399 4.896 4.527 -0.052 0.000 0.325 267 F C 0.491 176.270 175.800 -0.036 0.000 1.090 267 F CA -1.034 56.940 58.000 -0.044 0.000 0.945 267 F CB 1.166 40.130 39.000 -0.060 0.000 1.156 267 F HN 0.588 nan 8.300 nan 0.000 0.463 268 N N -0.420 118.376 118.700 0.160 0.000 2.327 268 N HA 0.049 4.761 4.740 -0.047 0.000 0.257 268 N C 0.971 176.533 175.510 0.087 0.000 1.281 268 N CA 0.095 53.206 53.050 0.103 0.000 0.942 268 N CB 0.154 38.691 38.487 0.083 0.000 1.199 268 N HN 0.575 nan 8.380 nan 0.000 0.532 269 S N -1.044 114.692 115.700 0.061 0.000 2.469 269 S HA -0.117 4.325 4.470 -0.047 0.000 0.238 269 S C 0.959 175.578 174.600 0.030 0.000 0.998 269 S CA 0.724 58.950 58.200 0.044 0.000 0.957 269 S CB -0.437 62.794 63.200 0.052 0.000 0.764 269 S HN 0.624 nan 8.310 nan 0.000 0.514 270 K N 0.490 120.914 120.400 0.041 0.000 2.444 270 K HA 0.280 4.572 4.320 -0.047 0.000 0.193 270 K C 1.215 177.835 176.600 0.034 0.000 1.024 270 K CA 0.345 56.651 56.287 0.031 0.000 1.077 270 K CB -0.135 32.386 32.500 0.036 0.000 0.833 270 K HN 0.526 nan 8.250 nan 0.000 0.517 271 G N 1.838 110.671 108.800 0.055 0.000 2.148 271 G HA2 -0.313 3.619 3.960 -0.047 0.000 0.254 271 G HA3 -0.313 3.619 3.960 -0.047 0.000 0.254 271 G C -0.240 174.777 174.900 0.195 0.000 0.981 271 G CA 0.010 45.146 45.100 0.061 0.000 0.670 271 G HN 0.359 nan 8.290 nan 0.000 0.528 272 Q N 0.699 120.612 119.800 0.189 0.000 2.293 272 Q HA 0.468 4.780 4.340 -0.047 0.000 0.251 272 Q C 0.467 176.592 176.000 0.209 0.000 0.930 272 Q CA 0.124 56.038 55.803 0.184 0.000 0.893 272 Q CB 0.696 29.494 28.738 0.100 0.000 1.215 272 Q HN 0.244 nan 8.270 nan 0.000 0.425 273 T N 1.243 115.864 114.554 0.113 0.000 2.829 273 T HA -0.047 4.275 4.350 -0.047 0.000 0.293 273 T C 0.454 175.085 174.700 -0.116 0.000 0.970 273 T CA -0.243 61.736 62.100 -0.202 0.000 1.168 273 T CB 0.350 69.122 68.868 -0.160 0.000 0.911 273 T HN 0.755 nan 8.240 nan 0.000 0.535 274 C N 3.175 122.372 119.300 -0.172 0.000 2.487 274 C HA 0.615 5.047 4.460 -0.047 0.000 0.311 274 C C 1.395 176.418 174.990 0.054 0.000 1.367 274 C CA 0.886 59.912 59.018 0.014 0.000 1.865 274 C CB -0.778 27.005 27.740 0.072 0.000 2.277 274 C HN 1.093 nan 8.230 nan 0.000 0.521 275 G N -1.861 106.846 108.800 -0.156 0.000 2.348 275 G HA2 0.407 4.339 3.960 -0.047 0.000 0.296 275 G HA3 0.407 4.339 3.960 -0.047 0.000 0.296 275 G C -2.293 172.456 174.900 -0.253 0.000 1.258 275 G CA -0.233 44.717 45.100 -0.250 0.000 0.868 275 G HN 0.196 nan 8.290 nan 0.000 0.488 276 Y N 0.454 120.525 120.300 -0.381 0.000 2.457 276 Y HA 0.732 5.257 4.550 -0.041 0.000 0.343 276 Y C 0.055 175.807 175.900 -0.247 0.000 0.994 276 Y CA -0.929 57.011 58.100 -0.266 0.000 1.031 276 Y CB 2.020 40.354 38.460 -0.209 0.000 1.246 276 Y HN 0.640 nan 8.280 nan 0.000 0.449 277 R N 4.885 125.188 120.500 -0.328 0.000 2.407 277 R HA 0.530 4.842 4.340 -0.047 0.000 0.303 277 R C -0.751 175.443 176.300 -0.177 0.000 0.981 277 R CA -0.576 55.362 56.100 -0.270 0.000 0.905 277 R CB 0.884 31.066 30.300 -0.197 0.000 1.099 277 R HN 0.912 nan 8.270 nan 0.000 0.459 278 R N 3.268 123.614 120.500 -0.256 0.000 2.690 278 R HA 0.217 4.529 4.340 -0.047 0.000 0.419 278 R C -0.628 175.543 176.300 -0.215 0.000 1.090 278 R CA -0.333 55.681 56.100 -0.142 0.000 1.064 278 R CB 0.420 30.665 30.300 -0.092 0.000 1.391 278 R HN 0.783 nan 8.270 nan 0.000 0.586 279 C N -2.015 117.116 119.300 -0.282 0.000 3.321 279 C HA 0.617 5.049 4.460 -0.047 0.000 0.363 279 C C -0.315 174.608 174.990 -0.112 0.000 1.705 279 C CA -1.549 57.333 59.018 -0.228 0.000 1.298 279 C CB 1.160 28.682 27.740 -0.362 0.000 2.086 279 C HN 0.391 nan 8.230 nan 0.000 0.438 280 R N 1.289 121.768 120.500 -0.035 0.000 2.538 280 R HA 0.459 4.771 4.340 -0.047 0.000 0.282 280 R C 0.076 176.427 176.300 0.085 0.000 1.009 280 R CA 1.010 57.144 56.100 0.056 0.000 1.063 280 R CB -0.117 30.255 30.300 0.120 0.000 0.945 280 R HN 1.254 nan 8.270 nan 0.000 0.414 281 A N 3.716 126.607 122.820 0.117 0.000 2.362 281 A HA 0.222 4.514 4.320 -0.047 0.000 0.276 281 A C 0.913 178.597 177.584 0.166 0.000 1.153 281 A CA 0.040 52.167 52.037 0.150 0.000 0.813 281 A CB 0.375 19.478 19.000 0.171 0.000 1.081 281 A HN 1.004 nan 8.150 nan 0.000 0.507 282 S N 2.036 117.849 115.700 0.187 0.000 2.515 282 S HA 0.080 4.522 4.470 -0.047 0.000 0.231 282 S C 1.030 175.728 174.600 0.162 0.000 0.987 282 S CA 0.710 59.018 58.200 0.179 0.000 0.936 282 S CB 0.110 63.425 63.200 0.192 0.000 0.766 282 S HN 1.275 nan 8.310 nan 0.000 0.528 283 G N 1.600 110.512 108.800 0.186 0.000 4.637 283 G HA2 0.515 4.447 3.960 -0.047 0.000 0.294 283 G HA3 0.515 4.447 3.960 -0.047 0.000 0.294 283 G C -0.193 174.821 174.900 0.190 0.000 1.215 283 G CA -0.109 45.102 45.100 0.184 0.000 0.943 283 G HN 0.519 nan 8.290 nan 0.000 0.572 284 V N -2.475 117.538 119.914 0.165 0.000 3.113 284 V HA 0.613 4.705 4.120 -0.047 0.000 0.316 284 V C 1.386 177.545 176.094 0.108 0.000 1.125 284 V CA -0.934 61.479 62.300 0.188 0.000 1.026 284 V CB 1.716 33.720 31.823 0.302 0.000 1.080 284 V HN 0.061 nan 8.190 nan 0.000 0.444 285 L N 2.160 123.457 121.223 0.124 0.000 2.131 285 L HA -0.038 4.274 4.340 -0.047 0.000 0.210 285 L C 2.275 179.133 176.870 -0.020 0.000 1.092 285 L CA 3.042 57.921 54.840 0.065 0.000 0.759 285 L CB -0.691 41.434 42.059 0.111 0.000 0.903 285 L HN 1.096 nan 8.230 nan 0.000 0.435 286 T N -6.267 108.214 114.554 -0.121 0.000 3.107 286 T HA 0.010 4.332 4.350 -0.047 0.000 0.249 286 T C 1.589 176.236 174.700 -0.089 0.000 1.096 286 T CA 0.678 62.663 62.100 -0.191 0.000 1.012 286 T CB -0.640 67.946 68.868 -0.469 0.000 0.977 286 T HN 0.252 nan 8.240 nan 0.000 0.527 287 T N 1.932 116.466 114.554 -0.034 0.000 2.635 287 T HA -0.162 4.160 4.350 -0.047 0.000 0.267 287 T C 2.183 176.923 174.700 0.066 0.000 1.040 287 T CA 1.859 63.984 62.100 0.041 0.000 1.156 287 T CB -0.624 68.287 68.868 0.072 0.000 0.863 287 T HN 0.480 nan 8.240 nan 0.000 0.430 288 S N 0.204 115.922 115.700 0.030 0.000 2.345 288 S HA 0.062 4.505 4.470 -0.047 0.000 0.219 288 S C 2.077 176.742 174.600 0.108 0.000 1.031 288 S CA 1.171 59.397 58.200 0.044 0.000 0.984 288 S CB -0.376 62.753 63.200 -0.119 0.000 0.874 288 S HN 0.484 nan 8.310 nan 0.000 0.451 289 M N 0.917 120.553 119.600 0.059 0.000 2.117 289 M HA -0.061 4.391 4.480 -0.047 0.000 0.262 289 M C 2.008 178.379 176.300 0.119 0.000 1.065 289 M CA 1.970 57.314 55.300 0.074 0.000 1.114 289 M CB -0.843 31.749 32.600 -0.014 0.000 1.361 289 M HN 0.419 nan 8.290 nan 0.000 0.408 290 G N 0.469 109.343 108.800 0.123 0.000 2.446 290 G HA2 -0.273 3.659 3.960 -0.047 0.000 0.217 290 G HA3 -0.273 3.659 3.960 -0.047 0.000 0.217 290 G C 1.184 176.202 174.900 0.197 0.000 1.168 290 G CA 1.180 46.373 45.100 0.155 0.000 0.771 290 G HN 0.463 nan 8.290 nan 0.000 0.551 291 N N 0.423 119.246 118.700 0.205 0.000 2.120 291 N HA -0.084 4.628 4.740 -0.047 0.000 0.188 291 N C 2.417 178.000 175.510 0.122 0.000 1.024 291 N CA 1.664 54.843 53.050 0.214 0.000 0.852 291 N CB -0.855 37.663 38.487 0.052 0.000 1.003 291 N HN 0.254 nan 8.380 nan 0.000 0.424 292 T N 1.732 116.375 114.554 0.148 0.000 2.652 292 T HA -0.025 4.297 4.350 -0.047 0.000 0.267 292 T C 2.116 176.925 174.700 0.181 0.000 1.039 292 T CA 0.875 63.078 62.100 0.173 0.000 1.153 292 T CB -0.285 68.753 68.868 0.284 0.000 0.863 292 T HN 0.170 nan 8.240 nan 0.000 0.428 293 I N 1.013 121.675 120.570 0.154 0.000 2.179 293 I HA -0.188 3.954 4.170 -0.047 0.000 0.242 293 I C 2.720 178.967 176.117 0.216 0.000 1.088 293 I CA 1.233 62.621 61.300 0.146 0.000 1.357 293 I CB -0.612 37.443 38.000 0.092 0.000 1.051 293 I HN 0.257 nan 8.210 nan 0.000 0.409 294 T N -0.453 114.244 114.554 0.238 0.000 2.857 294 T HA -0.193 4.129 4.350 -0.047 0.000 0.266 294 T C 2.037 176.954 174.700 0.362 0.000 1.048 294 T CA 1.245 63.511 62.100 0.276 0.000 1.139 294 T CB -0.462 68.581 68.868 0.291 0.000 0.874 294 T HN 0.497 nan 8.240 nan 0.000 0.455 295 C N 0.720 120.286 119.300 0.443 0.000 2.429 295 C HA -0.093 4.339 4.460 -0.047 0.000 0.277 295 C C 2.355 177.523 174.990 0.297 0.000 1.262 295 C CA 0.439 59.705 59.018 0.414 0.000 1.733 295 C CB -1.399 26.450 27.740 0.181 0.000 2.010 295 C HN 0.640 nan 8.230 nan 0.000 0.483 296 Y N 1.174 121.558 120.300 0.140 0.000 2.145 296 Y HA -0.118 4.404 4.550 -0.047 0.000 0.286 296 Y C 2.290 178.226 175.900 0.060 0.000 1.145 296 Y CA 2.367 60.524 58.100 0.095 0.000 1.148 296 Y CB -0.485 38.014 38.460 0.064 0.000 0.981 296 Y HN 0.198 nan 8.280 nan 0.000 0.507 297 V N 0.711 120.661 119.914 0.059 0.000 2.295 297 V HA -0.310 3.782 4.120 -0.047 0.000 0.246 297 V C 2.252 178.240 176.094 -0.177 0.000 1.049 297 V CA 2.340 64.552 62.300 -0.146 0.000 1.024 297 V CB -0.613 31.116 31.823 -0.157 0.000 0.648 297 V HN 0.329 nan 8.190 nan 0.000 0.447 298 K N 0.331 120.731 120.400 -0.000 0.000 2.026 298 K HA -0.108 4.184 4.320 -0.047 0.000 0.208 298 K C 2.348 178.978 176.600 0.051 0.000 1.048 298 K CA 1.491 57.811 56.287 0.054 0.000 0.929 298 K CB -0.448 32.169 32.500 0.195 0.000 0.713 298 K HN 0.460 nan 8.250 nan 0.000 0.439 299 A N 1.433 124.280 122.820 0.045 0.000 1.877 299 A HA -0.158 4.134 4.320 -0.047 0.000 0.216 299 A C 2.120 179.759 177.584 0.093 0.000 1.186 299 A CA 1.186 53.288 52.037 0.109 0.000 0.620 299 A CB -0.540 18.590 19.000 0.217 0.000 0.822 299 A HN 0.214 nan 8.150 nan 0.000 0.443 300 L N -0.319 120.820 121.223 -0.140 0.000 2.056 300 L HA -0.033 4.279 4.340 -0.047 0.000 0.207 300 L C 2.713 179.541 176.870 -0.069 0.000 1.078 300 L CA 2.075 56.805 54.840 -0.183 0.000 0.749 300 L CB -0.733 41.031 42.059 -0.491 0.000 0.901 300 L HN 0.349 nan 8.230 nan 0.000 0.433 301 A N -0.609 122.166 122.820 -0.074 0.000 1.902 301 A HA -0.116 4.176 4.320 -0.047 0.000 0.217 301 A C 2.436 180.096 177.584 0.127 0.000 1.181 301 A CA 1.754 53.804 52.037 0.023 0.000 0.623 301 A CB -1.127 17.840 19.000 -0.055 0.000 0.818 301 A HN 0.540 nan 8.150 nan 0.000 0.443 302 A N -1.053 121.862 122.820 0.159 0.000 1.933 302 A HA -0.151 4.141 4.320 -0.047 0.000 0.218 302 A C 2.282 179.928 177.584 0.104 0.000 1.175 302 A CA 1.606 53.632 52.037 -0.018 0.000 0.628 302 A CB -1.257 17.395 19.000 -0.580 0.000 0.814 302 A HN 0.597 nan 8.150 nan 0.000 0.444 303 C N -0.645 118.811 119.300 0.261 0.000 2.413 303 C HA -0.108 4.324 4.460 -0.047 0.000 0.276 303 C C 2.731 177.752 174.990 0.052 0.000 1.236 303 C CA 1.467 60.636 59.018 0.250 0.000 1.735 303 C CB -1.062 26.785 27.740 0.178 0.000 2.031 303 C HN 0.637 nan 8.230 nan 0.000 0.474 304 K N 1.040 121.407 120.400 -0.055 0.000 2.057 304 K HA -0.067 4.225 4.320 -0.047 0.000 0.206 304 K C 2.226 178.549 176.600 -0.462 0.000 1.050 304 K CA 1.497 57.651 56.287 -0.222 0.000 0.935 304 K CB -0.325 32.041 32.500 -0.224 0.000 0.715 304 K HN 0.470 nan 8.250 nan 0.000 0.439 305 A N 1.169 123.706 122.820 -0.472 0.000 1.972 305 A HA -0.097 4.195 4.320 -0.047 0.000 0.219 305 A C 2.239 179.749 177.584 -0.123 0.000 1.169 305 A CA 1.876 53.711 52.037 -0.337 0.000 0.635 305 A CB -0.538 18.391 19.000 -0.118 0.000 0.810 305 A HN 0.333 nan 8.150 nan 0.000 0.446 306 A N -1.932 120.859 122.820 -0.049 0.000 2.132 306 A HA 0.418 4.710 4.320 -0.047 0.000 0.213 306 A C 1.775 179.366 177.584 0.011 0.000 1.154 306 A CA 1.184 53.232 52.037 0.018 0.000 0.753 306 A CB -0.791 18.285 19.000 0.126 0.000 0.826 306 A HN 1.906 nan 8.150 nan 0.000 0.469 307 G N -0.131 108.664 108.800 -0.008 0.000 2.225 307 G HA2 -0.185 3.747 3.960 -0.047 0.000 0.264 307 G HA3 -0.185 3.747 3.960 -0.047 0.000 0.264 307 G C -0.055 174.856 174.900 0.018 0.000 1.060 307 G CA 0.104 45.205 45.100 0.001 0.000 0.833 307 G HN 0.309 nan 8.290 nan 0.000 0.498 308 I N 0.522 121.115 120.570 0.038 0.000 2.533 308 I HA 0.147 4.289 4.170 -0.047 0.000 0.284 308 I C 1.027 177.159 176.117 0.026 0.000 1.109 308 I CA -0.220 61.107 61.300 0.046 0.000 1.412 308 I CB 1.050 39.102 38.000 0.087 0.000 1.396 308 I HN -0.080 nan 8.210 nan 0.000 0.543 309 V N 6.606 126.528 119.914 0.014 0.000 2.364 309 V HA 0.435 4.527 4.120 -0.047 0.000 0.272 309 V C 0.754 176.844 176.094 -0.006 0.000 1.036 309 V CA -0.436 61.866 62.300 0.003 0.000 0.880 309 V CB 0.886 32.708 31.823 -0.003 0.000 0.991 309 V HN 0.999 nan 8.190 nan 0.000 0.460 310 A N 6.040 128.858 122.820 -0.002 0.000 2.648 310 A HA -0.073 4.219 4.320 -0.047 0.000 0.297 310 A C -1.900 175.677 177.584 -0.011 0.000 1.467 310 A CA -0.057 51.976 52.037 -0.007 0.000 0.731 310 A CB -1.623 17.364 19.000 -0.022 0.000 1.085 310 A HN 0.619 nan 8.150 nan 0.000 0.437 311 P HA 0.389 nan 4.420 nan 0.000 0.276 311 P C -0.209 177.098 177.300 0.011 0.000 1.235 311 P CA 0.456 63.553 63.100 -0.006 0.000 0.772 311 P CB 1.005 32.710 31.700 0.008 0.000 0.871 312 T N 4.805 119.354 114.554 -0.009 0.000 2.791 312 T HA 0.489 4.811 4.350 -0.047 0.000 0.288 312 T C 0.244 174.970 174.700 0.042 0.000 0.999 312 T CA -0.375 61.742 62.100 0.029 0.000 0.952 312 T CB 0.453 69.293 68.868 -0.048 0.000 0.938 312 T HN 0.287 nan 8.240 nan 0.000 0.444 313 M N 3.214 122.908 119.600 0.156 0.000 2.472 313 M HA 0.563 5.015 4.480 -0.047 0.000 0.331 313 M C -1.095 175.374 176.300 0.282 0.000 1.170 313 M CA -1.126 54.268 55.300 0.156 0.000 1.009 313 M CB 1.941 34.648 32.600 0.178 0.000 1.672 313 M HN 0.301 nan 8.290 nan 0.000 0.453 314 L N 3.526 124.868 121.223 0.198 0.000 2.342 314 L HA 0.569 4.881 4.340 -0.047 0.000 0.276 314 L C -1.289 175.613 176.870 0.054 0.000 0.997 314 L CA -0.472 54.480 54.840 0.188 0.000 0.838 314 L CB 1.478 43.668 42.059 0.219 0.000 1.224 314 L HN 0.462 nan 8.230 nan 0.000 0.416 315 V N 4.105 124.033 119.914 0.024 0.000 2.384 315 V HA 0.437 4.529 4.120 -0.047 0.000 0.287 315 V C -0.536 175.471 176.094 -0.145 0.000 1.020 315 V CA -0.479 61.825 62.300 0.007 0.000 0.850 315 V CB 1.369 33.275 31.823 0.138 0.000 0.987 315 V HN 0.841 nan 8.190 nan 0.000 0.436 316 C N 4.783 123.940 119.300 -0.239 0.000 2.653 316 C HA 0.780 5.212 4.460 -0.047 0.000 0.291 316 C C 1.283 176.200 174.990 -0.121 0.000 1.064 316 C CA -0.092 58.604 59.018 -0.537 0.000 1.469 316 C CB -0.447 26.751 27.740 -0.903 0.000 1.861 316 C HN 1.371 nan 8.230 nan 0.000 0.434 317 G N 4.331 113.236 108.800 0.176 0.000 2.591 317 G HA2 -0.312 3.620 3.960 -0.047 0.000 0.298 317 G HA3 -0.312 3.620 3.960 -0.047 0.000 0.298 317 G C 0.700 175.483 174.900 -0.194 0.000 1.195 317 G CA 1.000 46.166 45.100 0.109 0.000 0.989 317 G HN 0.730 nan 8.290 nan 0.000 0.551 318 D N 1.221 121.403 120.400 -0.363 0.000 2.349 318 D HA 0.096 4.708 4.640 -0.047 0.000 0.224 318 D C 0.485 176.661 176.300 -0.205 0.000 1.029 318 D CA 0.881 54.481 54.000 -0.666 0.000 0.879 318 D CB -0.138 40.225 40.800 -0.727 0.000 0.906 318 D HN 0.436 nan 8.370 nan 0.000 0.528 319 D N 0.632 120.970 120.400 -0.105 0.000 2.316 319 D HA 0.244 4.856 4.640 -0.047 0.000 0.245 319 D C -0.998 175.292 176.300 -0.017 0.000 1.171 319 D CA -0.513 53.464 54.000 -0.039 0.000 0.856 319 D CB 0.875 41.636 40.800 -0.065 0.000 1.090 319 D HN 0.057 nan 8.370 nan 0.000 0.476 320 L N 4.975 126.230 121.223 0.053 0.000 2.381 320 L HA 0.417 4.729 4.340 -0.047 0.000 0.274 320 L C -1.516 175.358 176.870 0.006 0.000 0.988 320 L CA -0.608 54.275 54.840 0.071 0.000 0.824 320 L CB 1.934 44.108 42.059 0.192 0.000 1.263 320 L HN 0.088 nan 8.230 nan 0.000 0.410 321 V N 5.633 125.514 119.914 -0.055 0.000 2.495 321 V HA 0.595 4.687 4.120 -0.047 0.000 0.298 321 V C -0.676 175.268 176.094 -0.251 0.000 1.031 321 V CA -0.601 61.608 62.300 -0.153 0.000 0.871 321 V CB 2.078 33.852 31.823 -0.082 0.000 0.988 321 V HN 0.524 nan 8.190 nan 0.000 0.432 322 V N 6.693 126.263 119.914 -0.574 0.000 2.407 322 V HA 0.525 4.617 4.120 -0.047 0.000 0.291 322 V C -0.308 175.530 176.094 -0.426 0.000 1.018 322 V CA -0.390 61.551 62.300 -0.598 0.000 0.842 322 V CB 1.602 32.798 31.823 -1.045 0.000 0.996 322 V HN 0.668 nan 8.190 nan 0.000 0.426 323 I N 4.952 125.411 120.570 -0.184 0.000 2.354 323 I HA 0.684 4.826 4.170 -0.047 0.000 0.292 323 I C 0.325 176.384 176.117 -0.098 0.000 0.989 323 I CA 0.211 61.462 61.300 -0.083 0.000 1.188 323 I CB 1.909 39.915 38.000 0.010 0.000 1.342 323 I HN 0.812 nan 8.210 nan 0.000 0.457 324 S N 4.120 119.760 115.700 -0.099 0.000 2.776 324 S HA 0.495 4.937 4.470 -0.047 0.000 0.292 324 S C -0.978 173.555 174.600 -0.111 0.000 1.187 324 S CA -1.088 57.063 58.200 -0.081 0.000 0.834 324 S CB 1.746 64.932 63.200 -0.023 0.000 1.199 324 S HN 0.416 nan 8.310 nan 0.000 0.514 325 E N 1.833 121.987 120.200 -0.077 0.000 2.257 325 E HA 0.250 4.572 4.350 -0.047 0.000 0.278 325 E C -0.197 176.383 176.600 -0.034 0.000 1.049 325 E CA 0.035 56.389 56.400 -0.076 0.000 0.876 325 E CB 1.457 31.124 29.700 -0.056 0.000 1.035 325 E HN 0.577 nan 8.360 nan 0.000 0.419 326 S N 2.812 118.500 115.700 -0.021 0.000 2.549 326 S HA -0.023 4.419 4.470 -0.047 0.000 0.283 326 S C 0.708 175.324 174.600 0.027 0.000 1.320 326 S CA -0.210 58.022 58.200 0.053 0.000 1.058 326 S CB 0.387 63.671 63.200 0.141 0.000 0.882 326 S HN 0.278 nan 8.310 nan 0.000 0.498 327 Q N 2.741 122.562 119.800 0.036 0.000 2.220 327 Q HA 0.302 4.614 4.340 -0.047 0.000 0.205 327 Q C 0.874 176.883 176.000 0.015 0.000 0.865 327 Q CA 0.564 56.377 55.803 0.016 0.000 0.960 327 Q CB 0.256 29.002 28.738 0.013 0.000 1.097 327 Q HN 1.020 nan 8.270 nan 0.000 0.493 328 G N -0.376 108.437 108.800 0.023 0.000 2.570 328 G HA2 -0.194 3.738 3.960 -0.047 0.000 0.686 328 G HA3 -0.194 3.738 3.960 -0.047 0.000 0.686 328 G C 0.466 175.382 174.900 0.027 0.000 1.257 328 G CA -0.283 44.818 45.100 0.001 0.000 0.846 328 G HN -0.006 nan 8.290 nan 0.000 0.627 329 T N 0.370 114.920 114.554 -0.007 0.000 2.674 329 T HA -0.058 4.264 4.350 -0.047 0.000 0.265 329 T C 2.074 176.802 174.700 0.047 0.000 1.039 329 T CA 2.321 64.435 62.100 0.023 0.000 1.150 329 T CB -0.219 68.630 68.868 -0.032 0.000 0.864 329 T HN 0.638 nan 8.240 nan 0.000 0.427 330 E N 0.664 120.875 120.200 0.019 0.000 2.158 330 E HA -0.065 4.257 4.350 -0.047 0.000 0.191 330 E C 2.317 178.925 176.600 0.014 0.000 0.982 330 E CA 0.656 57.065 56.400 0.015 0.000 0.823 330 E CB -0.051 29.652 29.700 0.005 0.000 0.766 330 E HN 0.476 nan 8.360 nan 0.000 0.468 331 E N 1.200 121.409 120.200 0.015 0.000 2.077 331 E HA -0.178 4.144 4.350 -0.047 0.000 0.193 331 E C 1.608 178.216 176.600 0.012 0.000 0.989 331 E CA 1.236 57.642 56.400 0.011 0.000 0.800 331 E CB -0.045 29.661 29.700 0.011 0.000 0.746 331 E HN 0.168 nan 8.360 nan 0.000 0.452 332 D N 0.511 120.931 120.400 0.034 0.000 2.097 332 D HA -0.146 4.467 4.640 -0.047 0.000 0.195 332 D C 1.781 178.069 176.300 -0.020 0.000 0.989 332 D CA 0.841 54.856 54.000 0.025 0.000 0.827 332 D CB -0.156 40.707 40.800 0.105 0.000 0.966 332 D HN 0.142 nan 8.370 nan 0.000 0.456 333 E N 0.650 120.853 120.200 0.005 0.000 2.070 333 E HA -0.202 4.120 4.350 -0.047 0.000 0.197 333 E C 2.119 178.700 176.600 -0.032 0.000 1.004 333 E CA 0.617 57.007 56.400 -0.017 0.000 0.805 333 E CB -0.180 29.524 29.700 0.006 0.000 0.744 333 E HN 0.211 nan 8.360 nan 0.000 0.451 334 R N 1.179 121.668 120.500 -0.018 0.000 2.073 334 R HA -0.113 4.199 4.340 -0.047 0.000 0.234 334 R C 1.658 177.943 176.300 -0.025 0.000 1.134 334 R CA 1.299 57.389 56.100 -0.017 0.000 0.952 334 R CB -0.422 29.873 30.300 -0.007 0.000 0.850 334 R HN 0.129 nan 8.270 nan 0.000 0.433 335 N N 0.952 119.633 118.700 -0.031 0.000 2.166 335 N HA -0.157 4.555 4.740 -0.047 0.000 0.186 335 N C 1.810 177.284 175.510 -0.061 0.000 1.019 335 N CA 1.004 54.034 53.050 -0.032 0.000 0.856 335 N CB -0.336 38.135 38.487 -0.027 0.000 0.993 335 N HN 0.130 nan 8.380 nan 0.000 0.426 336 L N 1.283 122.413 121.223 -0.155 0.000 2.093 336 L HA -0.015 4.297 4.340 -0.047 0.000 0.208 336 L C 2.319 179.152 176.870 -0.061 0.000 1.085 336 L CA 1.220 55.903 54.840 -0.261 0.000 0.755 336 L CB -0.369 41.435 42.059 -0.425 0.000 0.904 336 L HN 0.092 nan 8.230 nan 0.000 0.435 337 R N -0.953 119.525 120.500 -0.036 0.000 2.081 337 R HA -0.112 4.200 4.340 -0.047 0.000 0.235 337 R C 2.255 178.561 176.300 0.010 0.000 1.131 337 R CA 1.268 57.369 56.100 0.001 0.000 0.960 337 R CB -0.529 29.766 30.300 -0.009 0.000 0.856 337 R HN 0.381 nan 8.270 nan 0.000 0.436 338 A N 0.746 123.570 122.820 0.006 0.000 1.898 338 A HA -0.186 4.106 4.320 -0.047 0.000 0.216 338 A C 1.944 179.528 177.584 0.000 0.000 1.181 338 A CA 1.009 53.044 52.037 -0.005 0.000 0.620 338 A CB -0.617 18.382 19.000 -0.001 0.000 0.819 338 A HN 0.364 nan 8.150 nan 0.000 0.442 339 F N 1.441 121.321 119.950 -0.115 0.000 2.095 339 F HA -0.186 4.312 4.527 -0.048 0.000 0.298 339 F C 2.468 178.178 175.800 -0.150 0.000 1.104 339 F CA 2.380 60.303 58.000 -0.128 0.000 1.232 339 F CB -0.577 38.343 39.000 -0.134 0.000 0.987 339 F HN 0.212 nan 8.300 nan 0.000 0.475 340 T N 0.004 114.608 114.554 0.083 0.000 2.746 340 T HA -0.210 4.112 4.350 -0.047 0.000 0.267 340 T C 1.691 176.349 174.700 -0.070 0.000 1.039 340 T CA 1.837 63.986 62.100 0.080 0.000 1.142 340 T CB -0.364 68.635 68.868 0.220 0.000 0.866 340 T HN 0.384 nan 8.240 nan 0.000 0.444 341 E N 0.939 121.085 120.200 -0.090 0.000 2.077 341 E HA -0.051 4.271 4.350 -0.047 0.000 0.193 341 E C 2.526 178.973 176.600 -0.255 0.000 0.989 341 E CA 1.019 57.342 56.400 -0.128 0.000 0.800 341 E CB -0.222 29.422 29.700 -0.094 0.000 0.746 341 E HN 0.483 nan 8.360 nan 0.000 0.452 342 A N 1.062 123.667 122.820 -0.358 0.000 1.873 342 A HA -0.188 4.104 4.320 -0.047 0.000 0.215 342 A C 2.140 179.193 177.584 -0.885 0.000 1.186 342 A CA 1.235 52.889 52.037 -0.639 0.000 0.616 342 A CB -0.331 18.349 19.000 -0.532 0.000 0.823 342 A HN 0.111 nan 8.150 nan 0.000 0.442 343 M N -0.114 119.101 119.600 -0.643 0.000 2.082 343 M HA -0.148 4.304 4.480 -0.047 0.000 0.258 343 M C 2.236 178.416 176.300 -0.201 0.000 1.069 343 M CA 2.273 57.324 55.300 -0.415 0.000 1.102 343 M CB -2.125 30.134 32.600 -0.568 0.000 1.336 343 M HN 0.474 nan 8.290 nan 0.000 0.404 344 T N 0.276 114.735 114.554 -0.158 0.000 2.635 344 T HA -0.178 4.144 4.350 -0.047 0.000 0.267 344 T C 1.972 176.602 174.700 -0.117 0.000 1.040 344 T CA 1.455 63.507 62.100 -0.081 0.000 1.156 344 T CB -0.298 68.533 68.868 -0.061 0.000 0.863 344 T HN 0.376 nan 8.240 nan 0.000 0.430 345 R N 0.039 120.403 120.500 -0.227 0.000 2.103 345 R HA -0.103 4.209 4.340 -0.047 0.000 0.242 345 R C 1.964 178.214 176.300 -0.084 0.000 1.142 345 R CA 1.375 57.355 56.100 -0.201 0.000 0.960 345 R CB -0.415 29.701 30.300 -0.308 0.000 0.858 345 R HN 0.454 nan 8.270 nan 0.000 0.439 346 Y N 0.208 120.455 120.300 -0.088 0.000 2.553 346 Y HA 0.060 4.582 4.550 -0.047 0.000 0.303 346 Y C 0.898 176.744 175.900 -0.089 0.000 1.194 346 Y CA -0.183 57.853 58.100 -0.106 0.000 1.305 346 Y CB -0.410 38.009 38.460 -0.069 0.000 1.045 346 Y HN -0.018 nan 8.280 nan 0.000 0.514 347 S N -0.172 115.562 115.700 0.057 0.000 3.886 347 S HA -0.080 4.362 4.470 -0.047 0.000 0.398 347 S C -0.044 174.569 174.600 0.022 0.000 0.931 347 S CA 0.449 58.667 58.200 0.030 0.000 1.217 347 S CB -1.414 61.794 63.200 0.012 0.000 0.874 347 S HN 0.745 nan 8.310 nan 0.000 0.521 348 A N 1.977 124.828 122.820 0.052 0.000 3.474 348 A HA 0.572 4.864 4.320 -0.047 0.000 0.251 348 A C -2.406 175.301 177.584 0.205 0.000 1.062 348 A CA -0.710 51.393 52.037 0.110 0.000 0.945 348 A CB 0.881 19.979 19.000 0.164 0.000 1.296 348 A HN 0.428 nan 8.150 nan 0.000 0.592 349 P HA 0.303 nan 4.420 nan 0.000 0.272 349 P C -2.882 174.474 177.300 0.092 0.000 1.230 349 P CA -1.013 62.143 63.100 0.094 0.000 0.788 349 P CB 0.397 32.081 31.700 -0.027 0.000 0.949 350 P HA 0.116 nan 4.420 nan 0.000 0.281 350 P C 0.670 177.901 177.300 -0.115 0.000 1.249 350 P CA 0.018 63.029 63.100 -0.148 0.000 0.810 350 P CB 0.887 32.524 31.700 -0.106 0.000 1.008 351 G N 1.866 110.582 108.800 -0.139 0.000 2.658 351 G HA2 0.007 3.939 3.960 -0.047 0.000 0.217 351 G HA3 0.007 3.939 3.960 -0.047 0.000 0.217 351 G C -0.144 174.711 174.900 -0.075 0.000 1.319 351 G CA 0.078 45.129 45.100 -0.082 0.000 0.885 351 G HN 0.495 nan 8.290 nan 0.000 0.553 352 D N 2.122 122.476 120.400 -0.077 0.000 2.264 352 D HA 0.336 4.948 4.640 -0.047 0.000 0.250 352 D C -2.435 173.818 176.300 -0.078 0.000 1.113 352 D CA -1.097 52.866 54.000 -0.061 0.000 0.871 352 D CB 1.420 42.195 40.800 -0.042 0.000 1.167 352 D HN -0.003 nan 8.370 nan 0.000 0.447 353 P HA 0.092 nan 4.420 nan 0.000 0.266 353 P C -2.279 175.024 177.300 0.006 0.000 1.195 353 P CA -0.781 62.311 63.100 -0.013 0.000 0.768 353 P CB -0.200 31.501 31.700 0.001 0.000 0.838 354 P HA 0.163 nan 4.420 nan 0.000 0.271 354 P C -0.538 176.759 177.300 -0.004 0.000 1.218 354 P CA 0.166 63.316 63.100 0.084 0.000 0.780 354 P CB 0.996 32.787 31.700 0.152 0.000 0.901 355 R N 2.639 123.153 120.500 0.024 0.000 2.534 355 R HA 0.459 4.772 4.340 -0.047 0.000 0.301 355 R C -2.529 173.764 176.300 -0.012 0.000 0.961 355 R CA -2.170 53.927 56.100 -0.006 0.000 0.871 355 R CB 1.580 31.887 30.300 0.012 0.000 1.170 355 R HN 0.334 nan 8.270 nan 0.000 0.446 356 P HA 0.082 nan 4.420 nan 0.000 0.271 356 P C -1.034 176.109 177.300 -0.261 0.000 1.220 356 P CA 0.008 63.008 63.100 -0.168 0.000 0.768 356 P CB 0.649 32.260 31.700 -0.149 0.000 0.848 357 E N 1.761 121.770 120.200 -0.319 0.000 2.199 357 E HA 0.307 4.629 4.350 -0.047 0.000 0.269 357 E C -0.641 175.787 176.600 -0.286 0.000 0.899 357 E CA -0.353 55.927 56.400 -0.201 0.000 0.772 357 E CB 1.151 30.833 29.700 -0.030 0.000 1.155 357 E HN 0.432 nan 8.360 nan 0.000 0.408 358 Y N 0.175 120.629 120.300 0.256 0.000 2.612 358 Y HA 0.243 4.766 4.550 -0.045 0.000 0.250 358 Y C -0.317 175.852 175.900 0.448 0.000 1.175 358 Y CA -0.442 57.872 58.100 0.357 0.000 1.205 358 Y CB 0.984 39.554 38.460 0.183 0.000 1.201 358 Y HN 0.309 nan 8.280 nan 0.000 0.532 359 D N 0.596 121.179 120.400 0.305 0.000 2.502 359 D HA 0.128 4.740 4.640 -0.047 0.000 0.249 359 D C 0.751 176.812 176.300 -0.398 0.000 1.092 359 D CA -0.321 53.720 54.000 0.068 0.000 0.839 359 D CB 2.836 43.674 40.800 0.064 0.000 1.264 359 D HN 0.060 nan 8.370 nan 0.000 0.511 360 L N 3.570 124.273 121.223 -0.868 0.000 2.042 360 L HA -0.184 4.128 4.340 -0.047 0.000 0.210 360 L C 2.087 178.598 176.870 -0.599 0.000 1.076 360 L CA 2.004 56.063 54.840 -1.302 0.000 0.749 360 L CB -0.561 40.667 42.059 -1.385 0.000 0.893 360 L HN 0.557 nan 8.230 nan 0.000 0.432 361 E N -1.005 118.994 120.200 -0.336 0.000 2.409 361 E HA -0.199 4.123 4.350 -0.047 0.000 0.198 361 E C 1.798 178.310 176.600 -0.146 0.000 1.024 361 E CA 1.002 57.293 56.400 -0.183 0.000 0.861 361 E CB -0.400 29.261 29.700 -0.065 0.000 0.788 361 E HN 0.628 nan 8.360 nan 0.000 0.521 362 L N 0.881 122.004 121.223 -0.166 0.000 2.529 362 L HA 0.149 4.461 4.340 -0.047 0.000 0.223 362 L C 0.649 177.449 176.870 -0.118 0.000 1.113 362 L CA -0.328 54.446 54.840 -0.111 0.000 0.861 362 L CB 0.111 42.127 42.059 -0.071 0.000 1.012 362 L HN 0.194 nan 8.230 nan 0.000 0.461 363 I N 1.752 122.211 120.570 -0.184 0.000 2.505 363 I HA 0.010 4.152 4.170 -0.047 0.000 0.287 363 I C 0.663 176.715 176.117 -0.109 0.000 1.104 363 I CA 0.633 61.844 61.300 -0.149 0.000 1.387 363 I CB 0.311 38.185 38.000 -0.210 0.000 1.404 363 I HN 0.103 nan 8.210 nan 0.000 0.528 364 T N 2.163 116.677 114.554 -0.068 0.000 2.770 364 T HA 0.406 4.728 4.350 -0.047 0.000 0.283 364 T C -0.101 174.575 174.700 -0.039 0.000 0.988 364 T CA -0.730 61.342 62.100 -0.047 0.000 0.957 364 T CB 1.553 70.401 68.868 -0.033 0.000 0.930 364 T HN 0.500 nan 8.240 nan 0.000 0.443 365 S N 2.723 118.400 115.700 -0.039 0.000 2.474 365 S HA 0.408 4.850 4.470 -0.047 0.000 0.321 365 S C 0.629 175.200 174.600 -0.047 0.000 1.080 365 S CA -0.588 57.582 58.200 -0.050 0.000 1.106 365 S CB -0.848 62.317 63.200 -0.059 0.000 0.984 365 S HN 1.158 nan 8.310 nan 0.000 0.464 366 C N 3.948 123.218 119.300 -0.050 0.000 4.167 366 C HA -0.159 4.273 4.460 -0.047 0.000 0.302 366 C C 1.327 176.333 174.990 0.027 0.000 1.384 366 C CA 0.619 59.621 59.018 -0.027 0.000 2.041 366 C CB -3.309 24.381 27.740 -0.082 0.000 1.303 366 C HN 1.225 nan 8.230 nan 0.000 0.718 367 S N -2.344 113.368 115.700 0.019 0.000 2.929 367 S HA -0.199 4.243 4.470 -0.047 0.000 0.271 367 S C 0.391 175.007 174.600 0.026 0.000 1.295 367 S CA 1.385 59.598 58.200 0.021 0.000 1.277 367 S CB -0.724 62.498 63.200 0.036 0.000 1.557 367 S HN 0.986 nan 8.310 nan 0.000 0.666 368 S N 2.436 118.165 115.700 0.049 0.000 2.593 368 S HA 0.693 5.135 4.470 -0.047 0.000 0.297 368 S C -0.061 174.553 174.600 0.024 0.000 1.112 368 S CA -0.761 57.492 58.200 0.088 0.000 1.043 368 S CB 1.222 64.526 63.200 0.173 0.000 1.054 368 S HN 0.622 nan 8.310 nan 0.000 0.516 369 N N -0.079 118.630 118.700 0.015 0.000 2.455 369 N HA 0.401 5.114 4.740 -0.047 0.000 0.278 369 N C -1.508 173.957 175.510 -0.075 0.000 1.291 369 N CA -0.642 52.379 53.050 -0.049 0.000 0.780 369 N CB 0.982 39.427 38.487 -0.069 0.000 1.520 369 N HN 0.284 nan 8.380 nan 0.000 0.486 370 V N 0.553 120.394 119.914 -0.122 0.000 2.583 370 V HA 0.380 4.472 4.120 -0.047 0.000 0.287 370 V C 0.513 176.498 176.094 -0.182 0.000 1.051 370 V CA -0.052 62.160 62.300 -0.148 0.000 1.010 370 V CB 0.798 32.539 31.823 -0.138 0.000 0.988 370 V HN 0.831 nan 8.190 nan 0.000 0.478 371 S N 3.086 118.574 115.700 -0.353 0.000 2.704 371 S HA 0.824 5.266 4.470 -0.047 0.000 0.296 371 S C -1.240 173.156 174.600 -0.339 0.000 1.138 371 S CA -0.513 57.476 58.200 -0.351 0.000 0.875 371 S CB 2.089 65.025 63.200 -0.441 0.000 1.151 371 S HN 0.638 nan 8.310 nan 0.000 0.500 372 V N 1.109 120.919 119.914 -0.174 0.000 2.789 372 V HA 0.963 5.055 4.120 -0.047 0.000 0.311 372 V C -0.330 175.720 176.094 -0.074 0.000 1.073 372 V CA 0.225 62.375 62.300 -0.250 0.000 0.921 372 V CB 1.269 32.754 31.823 -0.563 0.000 1.009 372 V HN 1.268 nan 8.190 nan 0.000 0.426 373 A N 5.468 128.188 122.820 -0.166 0.000 2.525 373 A HA 0.923 5.215 4.320 -0.047 0.000 0.291 373 A C -1.665 175.656 177.584 -0.437 0.000 1.268 373 A CA -0.834 50.975 52.037 -0.379 0.000 0.712 373 A CB 1.481 20.038 19.000 -0.738 0.000 1.320 373 A HN 0.827 nan 8.150 nan 0.000 0.456 374 L N 0.566 121.434 121.223 -0.592 0.000 2.325 374 L HA 0.631 4.943 4.340 -0.047 0.000 0.278 374 L C 0.883 177.441 176.870 -0.521 0.000 1.023 374 L CA -0.696 53.804 54.840 -0.566 0.000 0.811 374 L CB 1.751 43.392 42.059 -0.696 0.000 1.249 374 L HN 0.916 nan 8.230 nan 0.000 0.431 375 G N 1.340 109.988 108.800 -0.252 0.000 2.537 375 G HA2 0.376 4.308 3.960 -0.047 0.000 0.297 375 G HA3 0.376 4.308 3.960 -0.047 0.000 0.297 375 G C -2.051 172.887 174.900 0.063 0.000 1.310 375 G CA -1.013 44.031 45.100 -0.095 0.000 1.027 375 G HN 0.436 nan 8.290 nan 0.000 0.505 376 P HA -0.011 nan 4.420 nan 0.000 0.220 376 P C 1.242 178.586 177.300 0.073 0.000 1.148 376 P CA 0.936 64.092 63.100 0.094 0.000 0.803 376 P CB 0.234 31.962 31.700 0.046 0.000 0.782 377 R N -1.370 119.158 120.500 0.047 0.000 2.609 377 R HA 0.383 4.695 4.340 -0.047 0.000 0.326 377 R C 0.908 177.224 176.300 0.027 0.000 1.090 377 R CA 0.427 56.545 56.100 0.031 0.000 1.072 377 R CB -0.425 29.885 30.300 0.017 0.000 1.330 377 R HN 0.104 nan 8.270 nan 0.000 0.572 378 G N 1.245 110.071 108.800 0.042 0.000 2.162 378 G HA2 -0.349 3.583 3.960 -0.047 0.000 0.260 378 G HA3 -0.349 3.583 3.960 -0.047 0.000 0.260 378 G C 0.017 174.893 174.900 -0.039 0.000 0.976 378 G CA -0.107 44.999 45.100 0.009 0.000 0.655 378 G HN 0.317 nan 8.290 nan 0.000 0.533 379 R N 0.273 120.747 120.500 -0.043 0.000 2.490 379 R HA 0.433 4.745 4.340 -0.047 0.000 0.280 379 R C 0.656 176.888 176.300 -0.114 0.000 1.077 379 R CA -0.552 55.515 56.100 -0.055 0.000 1.065 379 R CB 0.721 31.002 30.300 -0.031 0.000 1.003 379 R HN 0.258 nan 8.270 nan 0.000 0.470 380 R N 2.164 122.589 120.500 -0.124 0.000 2.489 380 R HA 0.077 4.389 4.340 -0.047 0.000 0.287 380 R C -0.062 176.104 176.300 -0.225 0.000 1.053 380 R CA 0.193 56.155 56.100 -0.230 0.000 1.036 380 R CB 0.491 30.646 30.300 -0.243 0.000 0.966 380 R HN 0.237 nan 8.270 nan 0.000 0.432 381 R N 3.463 123.784 120.500 -0.299 0.000 2.476 381 R HA 0.233 4.545 4.340 -0.047 0.000 0.305 381 R C -1.105 175.085 176.300 -0.185 0.000 0.965 381 R CA -0.839 55.163 56.100 -0.163 0.000 0.867 381 R CB 1.195 31.429 30.300 -0.109 0.000 1.176 381 R HN 0.510 nan 8.270 nan 0.000 0.447 382 Y N 2.930 123.262 120.300 0.054 0.000 2.320 382 Y HA 0.429 4.951 4.550 -0.047 0.000 0.324 382 Y C 0.384 176.365 175.900 0.134 0.000 1.190 382 Y CA -0.385 57.741 58.100 0.044 0.000 1.215 382 Y CB 1.134 39.570 38.460 -0.040 0.000 1.221 382 Y HN 0.544 nan 8.280 nan 0.000 0.486 383 Y N -0.159 120.220 120.300 0.131 0.000 2.624 383 Y HA 0.630 5.151 4.550 -0.048 0.000 0.334 383 Y C -2.308 173.662 175.900 0.117 0.000 1.155 383 Y CA -1.740 56.414 58.100 0.090 0.000 1.046 383 Y CB 0.633 39.113 38.460 0.033 0.000 1.316 383 Y HN 0.465 nan 8.280 nan 0.000 0.457 384 L N 2.302 123.644 121.223 0.197 0.000 2.312 384 L HA 0.770 5.082 4.340 -0.047 0.000 0.281 384 L C 0.063 177.169 176.870 0.392 0.000 1.070 384 L CA 0.490 55.440 54.840 0.183 0.000 0.805 384 L CB 1.431 43.621 42.059 0.218 0.000 1.174 384 L HN 1.017 nan 8.230 nan 0.000 0.434 385 T N 4.230 118.952 114.554 0.281 0.000 2.696 385 T HA 0.866 5.188 4.350 -0.047 0.000 0.291 385 T C -1.254 173.527 174.700 0.135 0.000 1.095 385 T CA -0.606 61.698 62.100 0.339 0.000 1.026 385 T CB 1.186 70.259 68.868 0.342 0.000 1.390 385 T HN 0.836 nan 8.240 nan 0.000 0.513 386 R N 0.524 121.023 120.500 -0.001 0.000 2.728 386 R HA 0.482 4.795 4.340 -0.047 0.000 0.274 386 R C -1.580 174.512 176.300 -0.347 0.000 1.030 386 R CA -0.985 55.010 56.100 -0.175 0.000 0.876 386 R CB 0.397 30.535 30.300 -0.270 0.000 1.259 386 R HN 0.510 nan 8.270 nan 0.000 0.468 387 D N 1.298 121.509 120.400 -0.316 0.000 2.458 387 D HA 0.065 4.677 4.640 -0.047 0.000 0.243 387 D C -1.447 174.456 176.300 -0.662 0.000 1.146 387 D CA -1.392 52.370 54.000 -0.395 0.000 0.877 387 D CB 1.357 42.020 40.800 -0.228 0.000 1.176 387 D HN 0.320 nan 8.370 nan 0.000 0.461 388 P HA 0.013 nan 4.420 nan 0.000 0.241 388 P C 1.186 178.181 177.300 -0.508 0.000 1.191 388 P CA 0.300 62.725 63.100 -1.125 0.000 0.771 388 P CB 0.275 31.296 31.700 -1.133 0.000 0.929 389 T N -0.521 113.840 114.554 -0.322 0.000 2.607 389 T HA -0.159 4.163 4.350 -0.047 0.000 0.267 389 T C 1.708 176.348 174.700 -0.099 0.000 1.049 389 T CA 2.385 64.392 62.100 -0.155 0.000 1.162 389 T CB -1.205 67.610 68.868 -0.088 0.000 0.863 389 T HN 0.194 nan 8.240 nan 0.000 0.424 390 T N 2.109 116.607 114.554 -0.093 0.000 2.701 390 T HA -0.043 4.279 4.350 -0.047 0.000 0.263 390 T C -0.512 174.161 174.700 -0.044 0.000 1.040 390 T CA 1.161 63.235 62.100 -0.044 0.000 1.147 390 T CB -1.277 67.601 68.868 0.018 0.000 0.865 390 T HN 0.322 nan 8.240 nan 0.000 0.426 391 P HA -0.060 nan 4.420 nan 0.000 0.216 391 P C 1.471 178.836 177.300 0.109 0.000 1.154 391 P CA 1.030 64.170 63.100 0.067 0.000 0.865 391 P CB -0.199 31.544 31.700 0.072 0.000 0.789 392 L N -1.499 119.736 121.223 0.020 0.000 2.072 392 L HA -0.125 4.187 4.340 -0.047 0.000 0.205 392 L C 2.520 179.429 176.870 0.064 0.000 1.079 392 L CA 1.451 56.314 54.840 0.039 0.000 0.752 392 L CB -1.204 40.836 42.059 -0.031 0.000 0.906 392 L HN -0.061 nan 8.230 nan 0.000 0.436 393 A N 0.429 123.275 122.820 0.044 0.000 1.883 393 A HA -0.231 4.061 4.320 -0.047 0.000 0.217 393 A C 2.384 180.037 177.584 0.115 0.000 1.186 393 A CA 1.731 53.809 52.037 0.068 0.000 0.624 393 A CB -0.519 18.489 19.000 0.014 0.000 0.822 393 A HN 0.337 nan 8.150 nan 0.000 0.444 394 R N -0.580 119.964 120.500 0.074 0.000 2.075 394 R HA -0.039 4.273 4.340 -0.047 0.000 0.232 394 R C 2.512 178.982 176.300 0.283 0.000 1.126 394 R CA 1.104 57.274 56.100 0.116 0.000 0.963 394 R CB -0.551 29.770 30.300 0.034 0.000 0.858 394 R HN 0.511 nan 8.270 nan 0.000 0.435 395 A N 1.723 124.731 122.820 0.313 0.000 1.892 395 A HA -0.210 4.082 4.320 -0.047 0.000 0.218 395 A C 2.443 180.239 177.584 0.353 0.000 1.188 395 A CA 1.974 54.296 52.037 0.475 0.000 0.631 395 A CB -0.788 18.497 19.000 0.474 0.000 0.822 395 A HN 0.415 nan 8.150 nan 0.000 0.447 396 A N -1.448 121.490 122.820 0.197 0.000 1.877 396 A HA -0.203 4.089 4.320 -0.047 0.000 0.216 396 A C 2.130 179.842 177.584 0.212 0.000 1.186 396 A CA 1.499 53.619 52.037 0.138 0.000 0.620 396 A CB -0.950 18.115 19.000 0.109 0.000 0.822 396 A HN 0.849 nan 8.150 nan 0.000 0.443 397 W N 0.936 122.294 121.300 0.097 0.000 2.335 397 W HA -0.167 4.470 4.660 -0.038 0.000 0.311 397 W C 1.683 178.276 176.519 0.122 0.000 1.213 397 W CA 2.038 59.436 57.345 0.089 0.000 1.274 397 W CB -0.383 29.108 29.460 0.053 0.000 1.148 397 W HN 0.541 nan 8.180 nan 0.000 0.498 398 E N -0.727 119.760 120.200 0.478 0.000 2.409 398 E HA -0.128 4.194 4.350 -0.047 0.000 0.198 398 E C 1.960 178.759 176.600 0.332 0.000 1.024 398 E CA 1.433 58.078 56.400 0.408 0.000 0.861 398 E CB -0.045 29.939 29.700 0.473 0.000 0.788 398 E HN 0.128 nan 8.360 nan 0.000 0.521 399 T N -0.114 114.611 114.554 0.286 0.000 2.851 399 T HA -0.086 4.236 4.350 -0.047 0.000 0.262 399 T C 1.909 176.671 174.700 0.103 0.000 1.043 399 T CA 0.859 63.082 62.100 0.204 0.000 1.140 399 T CB 0.066 69.056 68.868 0.203 0.000 0.872 399 T HN 0.071 nan 8.240 nan 0.000 0.446 400 V N 0.445 120.372 119.914 0.022 0.000 2.825 400 V HA 0.252 4.344 4.120 -0.047 0.000 0.246 400 V C 0.173 176.219 176.094 -0.079 0.000 1.068 400 V CA 0.509 62.772 62.300 -0.061 0.000 1.088 400 V CB 0.003 31.742 31.823 -0.140 0.000 0.733 400 V HN 0.153 nan 8.190 nan 0.000 0.468 401 R N 1.284 121.716 120.500 -0.114 0.000 2.288 401 R HA 0.311 4.623 4.340 -0.047 0.000 0.326 401 R C -0.923 175.470 176.300 0.155 0.000 0.959 401 R CA -0.564 55.520 56.100 -0.026 0.000 0.834 401 R CB 0.680 30.891 30.300 -0.149 0.000 1.157 401 R HN 0.525 nan 8.270 nan 0.000 0.470 402 H N 0.822 119.949 119.070 0.095 0.000 2.929 402 H HA 0.110 4.641 4.556 -0.042 0.000 0.317 402 H C -0.454 174.959 175.328 0.141 0.000 1.031 402 H CA 0.723 56.852 56.048 0.135 0.000 1.466 402 H CB 0.626 30.449 29.762 0.101 0.000 1.482 402 H HN 0.350 nan 8.280 nan 0.000 0.561 403 S N 7.711 123.241 115.700 -0.283 0.000 2.480 403 S HA 0.130 4.572 4.470 -0.047 0.000 0.286 403 S C -1.393 173.017 174.600 -0.317 0.000 1.180 403 S CA -1.134 56.965 58.200 -0.169 0.000 1.075 403 S CB 1.555 64.734 63.200 -0.034 0.000 0.996 403 S HN 0.732 nan 8.310 nan 0.000 0.487 404 P HA -0.007 nan 4.420 nan 0.000 0.217 404 P C -0.080 177.167 177.300 -0.087 0.000 1.150 404 P CA 1.055 64.050 63.100 -0.174 0.000 0.832 404 P CB -0.010 31.447 31.700 -0.405 0.000 0.787 405 I N 1.095 121.622 120.570 -0.072 0.000 2.390 405 I HA 0.206 4.348 4.170 -0.047 0.000 0.283 405 I C 0.403 176.500 176.117 -0.034 0.000 1.016 405 I CA -1.779 59.508 61.300 -0.023 0.000 1.151 405 I CB 0.407 38.399 38.000 -0.013 0.000 1.293 405 I HN -0.026 nan 8.210 nan 0.000 0.458 406 N N 3.576 122.245 118.700 -0.051 0.000 2.448 406 N HA 0.362 5.074 4.740 -0.047 0.000 0.274 406 N C 0.698 176.177 175.510 -0.052 0.000 1.239 406 N CA -0.216 52.788 53.050 -0.076 0.000 0.982 406 N CB 0.959 39.319 38.487 -0.211 0.000 1.199 406 N HN 0.428 nan 8.380 nan 0.000 0.576 407 S N -2.175 113.506 115.700 -0.032 0.000 2.575 407 S HA 0.014 4.456 4.470 -0.047 0.000 0.230 407 S C 1.512 176.114 174.600 0.003 0.000 1.062 407 S CA -0.365 57.854 58.200 0.031 0.000 0.913 407 S CB -0.765 62.482 63.200 0.078 0.000 0.837 407 S HN 0.775 nan 8.310 nan 0.000 0.487 408 W N 1.833 123.083 121.300 -0.083 0.000 2.363 408 W HA -0.002 4.635 4.660 -0.038 0.000 0.296 408 W C 1.498 177.862 176.519 -0.258 0.000 1.212 408 W CA 0.524 57.749 57.345 -0.200 0.000 1.260 408 W CB -0.955 28.119 29.460 -0.643 0.000 1.131 408 W HN 0.372 nan 8.180 nan 0.000 0.530 409 L N 2.883 123.451 121.223 -1.091 0.000 2.109 409 L HA 0.175 4.487 4.340 -0.047 0.000 0.207 409 L C 2.642 179.005 176.870 -0.846 0.000 1.086 409 L CA 2.566 56.713 54.840 -1.155 0.000 0.760 409 L CB -1.359 39.678 42.059 -1.703 0.000 0.910 409 L HN 0.052 nan 8.230 nan 0.000 0.437 410 G N -0.669 107.755 108.800 -0.627 0.000 2.440 410 G HA2 -0.338 3.594 3.960 -0.047 0.000 0.218 410 G HA3 -0.338 3.594 3.960 -0.047 0.000 0.218 410 G C 1.428 176.321 174.900 -0.011 0.000 1.154 410 G CA 1.070 46.068 45.100 -0.170 0.000 0.767 410 G HN 0.550 nan 8.290 nan 0.000 0.552 411 N N 0.126 118.887 118.700 0.101 0.000 2.120 411 N HA -0.029 4.683 4.740 -0.047 0.000 0.188 411 N C 2.186 177.813 175.510 0.194 0.000 1.024 411 N CA 0.878 54.117 53.050 0.314 0.000 0.852 411 N CB -0.147 38.607 38.487 0.446 0.000 1.003 411 N HN 0.286 nan 8.380 nan 0.000 0.424 412 I N 0.830 121.453 120.570 0.087 0.000 2.208 412 I HA -0.274 3.868 4.170 -0.047 0.000 0.245 412 I C 1.909 178.031 176.117 0.009 0.000 1.097 412 I CA 1.224 62.553 61.300 0.048 0.000 1.363 412 I CB -0.322 37.750 38.000 0.120 0.000 1.051 412 I HN 0.195 nan 8.210 nan 0.000 0.413 413 I N 0.080 120.633 120.570 -0.027 0.000 2.233 413 I HA -0.260 3.882 4.170 -0.047 0.000 0.243 413 I C 2.641 178.852 176.117 0.158 0.000 1.093 413 I CA 1.258 62.593 61.300 0.057 0.000 1.380 413 I CB -0.338 37.661 38.000 -0.002 0.000 1.067 413 I HN 0.253 nan 8.210 nan 0.000 0.413 414 Q N -0.157 119.659 119.800 0.028 0.000 2.124 414 Q HA -0.173 4.139 4.340 -0.047 0.000 0.202 414 Q C 0.746 176.575 176.000 -0.285 0.000 0.977 414 Q CA 1.521 57.244 55.803 -0.133 0.000 0.850 414 Q CB 0.128 28.604 28.738 -0.437 0.000 0.901 414 Q HN 0.519 nan 8.270 nan 0.000 0.429 415 Y N -1.466 118.838 120.300 0.007 0.000 2.720 415 Y HA 0.363 4.883 4.550 -0.049 0.000 0.277 415 Y C 1.259 176.904 175.900 -0.426 0.000 1.144 415 Y CA -0.226 57.760 58.100 -0.189 0.000 1.221 415 Y CB -0.164 38.133 38.460 -0.271 0.000 1.163 415 Y HN 0.063 nan 8.280 nan 0.000 0.537 416 A N 1.045 123.666 122.820 -0.332 0.000 1.927 416 A HA -0.184 4.108 4.320 -0.047 0.000 0.220 416 A C -0.331 176.984 177.584 -0.447 0.000 1.185 416 A CA 1.791 53.602 52.037 -0.377 0.000 0.639 416 A CB -1.428 17.381 19.000 -0.318 0.000 0.820 416 A HN 0.278 nan 8.150 nan 0.000 0.451 417 P HA 0.014 nan 4.420 nan 0.000 0.233 417 P C 0.647 177.654 177.300 -0.487 0.000 1.167 417 P CA 1.266 64.077 63.100 -0.482 0.000 0.770 417 P CB -0.412 30.994 31.700 -0.490 0.000 0.837 418 T N -3.187 111.089 114.554 -0.464 0.000 2.899 418 T HA 0.204 4.526 4.350 -0.047 0.000 0.295 418 T C 1.203 175.513 174.700 -0.651 0.000 1.033 418 T CA -0.615 61.197 62.100 -0.480 0.000 1.084 418 T CB 0.652 69.136 68.868 -0.639 0.000 0.979 418 T HN -0.130 nan 8.240 nan 0.000 0.532 419 I N 1.548 121.654 120.570 -0.773 0.000 2.394 419 I HA -0.031 4.111 4.170 -0.047 0.000 0.251 419 I C 2.110 177.923 176.117 -0.507 0.000 1.136 419 I CA 0.927 61.731 61.300 -0.827 0.000 1.425 419 I CB -0.112 37.218 38.000 -1.117 0.000 1.079 419 I HN 0.866 nan 8.210 nan 0.000 0.425 420 W N -0.073 121.012 121.300 -0.357 0.000 2.388 420 W HA -0.065 4.564 4.660 -0.051 0.000 0.294 420 W C 1.885 178.260 176.519 -0.240 0.000 1.212 420 W CA 0.588 57.759 57.345 -0.289 0.000 1.271 420 W CB -1.649 27.679 29.460 -0.220 0.000 1.126 420 W HN -0.052 nan 8.180 nan 0.000 0.535 421 V N 2.496 121.968 119.914 -0.736 0.000 2.270 421 V HA -0.278 3.814 4.120 -0.047 0.000 0.245 421 V C 2.914 178.849 176.094 -0.264 0.000 1.043 421 V CA 2.448 64.456 62.300 -0.487 0.000 1.014 421 V CB -0.806 30.639 31.823 -0.630 0.000 0.645 421 V HN 0.046 nan 8.190 nan 0.000 0.447 422 R N -0.569 119.703 120.500 -0.380 0.000 2.083 422 R HA -0.135 4.177 4.340 -0.047 0.000 0.237 422 R C 2.244 178.320 176.300 -0.374 0.000 1.137 422 R CA 1.791 57.671 56.100 -0.366 0.000 0.951 422 R CB -0.328 29.623 30.300 -0.582 0.000 0.851 422 R HN 0.443 nan 8.270 nan 0.000 0.434 423 M N -0.625 118.643 119.600 -0.553 0.000 2.394 423 M HA -0.028 4.424 4.480 -0.047 0.000 0.266 423 M C 1.761 177.976 176.300 -0.141 0.000 1.098 423 M CA 0.909 55.942 55.300 -0.446 0.000 1.149 423 M CB 0.558 32.836 32.600 -0.537 0.000 1.369 423 M HN -0.008 nan 8.290 nan 0.000 0.450 424 V N -0.895 118.789 119.914 -0.383 0.000 2.721 424 V HA -0.025 4.067 4.120 -0.047 0.000 0.236 424 V C 1.955 177.820 176.094 -0.382 0.000 1.116 424 V CA 0.422 62.192 62.300 -0.883 0.000 1.148 424 V CB -0.381 30.860 31.823 -0.970 0.000 0.886 424 V HN 0.192 nan 8.190 nan 0.000 0.490 425 L N -0.362 120.823 121.223 -0.064 0.000 2.017 425 L HA -0.108 4.204 4.340 -0.047 0.000 0.208 425 L C 2.379 179.505 176.870 0.426 0.000 1.073 425 L CA 2.193 57.180 54.840 0.245 0.000 0.745 425 L CB -0.703 41.546 42.059 0.318 0.000 0.894 425 L HN 0.248 nan 8.230 nan 0.000 0.432 426 M N -1.834 117.993 119.600 0.378 0.000 2.132 426 M HA -0.185 4.267 4.480 -0.047 0.000 0.263 426 M C 2.105 178.913 176.300 0.847 0.000 1.065 426 M CA 1.796 57.449 55.300 0.588 0.000 1.122 426 M CB -0.443 32.331 32.600 0.290 0.000 1.365 426 M HN 0.248 nan 8.290 nan 0.000 0.411 427 T N -1.318 113.688 114.554 0.753 0.000 2.674 427 T HA -0.234 4.088 4.350 -0.047 0.000 0.265 427 T C 1.633 176.608 174.700 0.458 0.000 1.039 427 T CA 1.935 64.438 62.100 0.671 0.000 1.150 427 T CB -0.558 68.746 68.868 0.726 0.000 0.864 427 T HN 0.473 nan 8.240 nan 0.000 0.427 428 H N 0.414 119.641 119.070 0.261 0.000 2.290 428 H HA -0.045 4.482 4.556 -0.048 0.000 0.298 428 H C 1.844 177.034 175.328 -0.229 0.000 1.087 428 H CA 1.699 57.754 56.048 0.011 0.000 1.291 428 H CB -0.508 29.108 29.762 -0.243 0.000 1.369 428 H HN 0.331 nan 8.280 nan 0.000 0.492 429 F N -0.864 119.066 119.950 -0.033 0.000 2.146 429 F HA -0.043 4.460 4.527 -0.041 0.000 0.298 429 F C 2.125 177.777 175.800 -0.247 0.000 1.096 429 F CA 0.805 58.579 58.000 -0.377 0.000 1.275 429 F CB -0.757 37.789 39.000 -0.757 0.000 1.008 429 F HN 0.146 nan 8.300 nan 0.000 0.480 430 F N -0.289 119.776 119.950 0.191 0.000 2.171 430 F HA -0.229 4.271 4.527 -0.045 0.000 0.300 430 F C 2.786 178.610 175.800 0.039 0.000 1.090 430 F CA 1.607 59.712 58.000 0.174 0.000 1.293 430 F CB -1.034 38.157 39.000 0.317 0.000 1.013 430 F HN -0.044 nan 8.300 nan 0.000 0.486 431 S N 0.532 116.308 115.700 0.126 0.000 2.353 431 S HA -0.180 4.263 4.470 -0.047 0.000 0.222 431 S C 2.198 176.747 174.600 -0.085 0.000 1.035 431 S CA 1.482 59.678 58.200 -0.008 0.000 1.025 431 S CB -0.437 62.740 63.200 -0.039 0.000 0.902 431 S HN 0.195 nan 8.310 nan 0.000 0.440 432 I N 1.830 122.270 120.570 -0.217 0.000 2.208 432 I HA -0.161 3.981 4.170 -0.047 0.000 0.245 432 I C 2.381 178.442 176.117 -0.093 0.000 1.097 432 I CA 1.279 62.444 61.300 -0.225 0.000 1.363 432 I CB -1.493 36.261 38.000 -0.410 0.000 1.051 432 I HN 0.384 nan 8.210 nan 0.000 0.413 433 L N -0.596 120.587 121.223 -0.065 0.000 2.093 433 L HA -0.196 4.116 4.340 -0.047 0.000 0.208 433 L C 2.692 179.571 176.870 0.015 0.000 1.085 433 L CA 1.203 56.035 54.840 -0.014 0.000 0.755 433 L CB -0.411 41.618 42.059 -0.050 0.000 0.904 433 L HN 0.193 nan 8.230 nan 0.000 0.435 434 M N -1.101 118.516 119.600 0.028 0.000 2.132 434 M HA -0.164 4.288 4.480 -0.047 0.000 0.263 434 M C 2.329 178.632 176.300 0.005 0.000 1.065 434 M CA 1.251 56.571 55.300 0.032 0.000 1.122 434 M CB -0.283 32.343 32.600 0.045 0.000 1.365 434 M HN 0.062 nan 8.290 nan 0.000 0.411 435 V N 0.472 120.376 119.914 -0.016 0.000 2.332 435 V HA -0.291 3.801 4.120 -0.047 0.000 0.248 435 V C 2.034 178.119 176.094 -0.016 0.000 1.055 435 V CA 1.863 64.148 62.300 -0.025 0.000 1.038 435 V CB -0.711 31.084 31.823 -0.047 0.000 0.651 435 V HN 0.549 nan 8.190 nan 0.000 0.450 436 Q N -1.102 118.691 119.800 -0.011 0.000 2.432 436 Q HA -0.026 4.286 4.340 -0.047 0.000 0.205 436 Q C 0.725 176.729 176.000 0.006 0.000 0.945 436 Q CA 0.506 56.307 55.803 -0.003 0.000 0.924 436 Q CB 0.092 28.832 28.738 0.004 0.000 1.016 436 Q HN 0.619 nan 8.270 nan 0.000 0.503 437 D N 0.608 121.016 120.400 0.013 0.000 2.723 437 D HA -0.134 4.478 4.640 -0.047 0.000 0.236 437 D C -0.375 175.943 176.300 0.030 0.000 1.138 437 D CA 1.382 55.396 54.000 0.022 0.000 0.676 437 D CB -1.110 39.699 40.800 0.016 0.000 1.069 437 D HN 0.438 nan 8.370 nan 0.000 0.430 438 T N -3.102 111.475 114.554 0.038 0.000 3.380 438 T HA 0.340 4.663 4.350 -0.047 0.000 0.289 438 T C 1.974 176.714 174.700 0.066 0.000 1.012 438 T CA -0.371 61.760 62.100 0.050 0.000 0.944 438 T CB -0.255 68.643 68.868 0.051 0.000 1.172 438 T HN 0.209 nan 8.240 nan 0.000 0.502 439 L N 0.618 121.880 121.223 0.065 0.000 2.042 439 L HA 0.011 4.323 4.340 -0.047 0.000 0.210 439 L C 1.426 178.348 176.870 0.087 0.000 1.076 439 L CA 1.373 56.259 54.840 0.076 0.000 0.749 439 L CB -0.136 41.989 42.059 0.111 0.000 0.893 439 L HN 0.349 nan 8.230 nan 0.000 0.432 440 D N 0.437 120.886 120.400 0.081 0.000 2.639 440 D HA 0.114 4.726 4.640 -0.047 0.000 0.233 440 D C -0.460 175.886 176.300 0.076 0.000 1.161 440 D CA 0.094 54.142 54.000 0.079 0.000 1.003 440 D CB 0.088 40.929 40.800 0.068 0.000 1.034 440 D HN 0.161 nan 8.370 nan 0.000 0.514 441 Q N 1.982 121.834 119.800 0.087 0.000 2.280 441 Q HA 0.245 4.557 4.340 -0.047 0.000 0.259 441 Q C -1.325 174.742 176.000 0.111 0.000 0.964 441 Q CA -0.824 55.035 55.803 0.093 0.000 0.844 441 Q CB 0.767 29.561 28.738 0.093 0.000 1.334 441 Q HN -0.015 nan 8.270 nan 0.000 0.423 442 N N 2.932 121.700 118.700 0.115 0.000 2.458 442 N HA 0.258 4.970 4.740 -0.047 0.000 0.258 442 N C -1.101 174.503 175.510 0.158 0.000 1.219 442 N CA 0.640 53.773 53.050 0.138 0.000 0.902 442 N CB 0.484 39.057 38.487 0.144 0.000 1.076 442 N HN 0.440 nan 8.380 nan 0.000 0.455 443 L N 1.803 123.127 121.223 0.169 0.000 2.362 443 L HA 0.443 4.755 4.340 -0.047 0.000 0.271 443 L C -0.153 176.859 176.870 0.237 0.000 1.002 443 L CA -0.906 54.037 54.840 0.171 0.000 0.818 443 L CB 1.832 43.943 42.059 0.087 0.000 1.298 443 L HN 0.510 nan 8.230 nan 0.000 0.420 444 N N 2.128 120.950 118.700 0.203 0.000 2.498 444 N HA 0.671 5.383 4.740 -0.047 0.000 0.287 444 N C -1.162 174.449 175.510 0.169 0.000 1.097 444 N CA -0.362 52.800 53.050 0.186 0.000 0.973 444 N CB 1.127 39.707 38.487 0.155 0.000 1.153 444 N HN 0.398 nan 8.380 nan 0.000 0.472 445 F N -1.547 118.385 119.950 -0.030 0.000 2.662 445 F HA 0.584 5.089 4.527 -0.035 0.000 0.312 445 F C -0.738 175.058 175.800 -0.007 0.000 1.113 445 F CA -1.379 56.560 58.000 -0.101 0.000 0.951 445 F CB 1.315 40.172 39.000 -0.238 0.000 1.344 445 F HN 0.190 nan 8.300 nan 0.000 0.462 446 E N 2.105 122.374 120.200 0.116 0.000 2.216 446 E HA 0.588 4.910 4.350 -0.047 0.000 0.279 446 E C -1.277 175.442 176.600 0.199 0.000 0.997 446 E CA -0.615 55.833 56.400 0.079 0.000 0.817 446 E CB 1.498 31.245 29.700 0.079 0.000 1.096 446 E HN 0.794 nan 8.360 nan 0.000 0.393 447 M N 4.658 124.363 119.600 0.175 0.000 2.284 447 M HA 0.239 4.691 4.480 -0.047 0.000 0.281 447 M C -1.399 175.112 176.300 0.352 0.000 1.083 447 M CA -0.511 54.917 55.300 0.214 0.000 0.965 447 M CB 0.962 33.532 32.600 -0.050 0.000 1.717 447 M HN 0.646 nan 8.290 nan 0.000 0.479 448 Y N 2.593 123.002 120.300 0.181 0.000 3.305 448 Y HA -0.177 4.338 4.550 -0.059 0.000 0.212 448 Y C 1.150 177.120 175.900 0.116 0.000 1.248 448 Y CA 1.938 60.184 58.100 0.243 0.000 1.359 448 Y CB -2.364 36.295 38.460 0.332 0.000 1.407 448 Y HN 1.167 nan 8.280 nan 0.000 0.572 449 G N -1.101 107.832 108.800 0.221 0.000 2.189 449 G HA2 -0.203 3.729 3.960 -0.047 0.000 0.267 449 G HA3 -0.203 3.729 3.960 -0.047 0.000 0.267 449 G C 0.413 175.324 174.900 0.018 0.000 0.975 449 G CA 1.018 46.172 45.100 0.089 0.000 0.644 449 G HN 1.479 nan 8.290 nan 0.000 0.537 450 S N -1.801 113.912 115.700 0.022 0.000 2.745 450 S HA 0.840 5.282 4.470 -0.047 0.000 0.306 450 S C -0.450 174.034 174.600 -0.193 0.000 1.137 450 S CA -0.309 57.825 58.200 -0.111 0.000 0.900 450 S CB 2.820 65.905 63.200 -0.191 0.000 1.176 450 S HN 1.006 nan 8.310 nan 0.000 0.520 451 V N 1.687 121.395 119.914 -0.343 0.000 2.435 451 V HA 0.554 4.646 4.120 -0.047 0.000 0.290 451 V C -1.370 174.309 176.094 -0.693 0.000 1.030 451 V CA -0.441 61.673 62.300 -0.311 0.000 0.881 451 V CB 0.406 32.209 31.823 -0.033 0.000 0.983 451 V HN 0.875 nan 8.190 nan 0.000 0.445 452 Y N 1.380 121.227 120.300 -0.755 0.000 2.602 452 Y HA 0.665 5.188 4.550 -0.046 0.000 0.342 452 Y C 0.299 175.795 175.900 -0.673 0.000 1.029 452 Y CA -0.766 56.762 58.100 -0.953 0.000 1.080 452 Y CB 2.353 39.969 38.460 -1.407 0.000 1.284 452 Y HN 0.517 nan 8.280 nan 0.000 0.485 453 S N 1.239 116.857 115.700 -0.136 0.000 2.647 453 S HA 0.802 5.244 4.470 -0.047 0.000 0.300 453 S C -1.836 172.951 174.600 0.310 0.000 1.129 453 S CA -0.426 57.880 58.200 0.176 0.000 1.029 453 S CB 0.681 64.022 63.200 0.235 0.000 1.007 453 S HN 0.444 nan 8.310 nan 0.000 0.484 454 V N 4.991 125.147 119.914 0.402 0.000 2.841 454 V HA 0.500 4.592 4.120 -0.047 0.000 0.310 454 V C -0.514 175.687 176.094 0.178 0.000 1.090 454 V CA -1.091 61.397 62.300 0.312 0.000 0.930 454 V CB 2.263 34.309 31.823 0.372 0.000 1.014 454 V HN 0.891 nan 8.190 nan 0.000 0.425 455 N N 4.842 123.622 118.700 0.134 0.000 2.422 455 N HA 0.299 5.011 4.740 -0.047 0.000 0.264 455 N C -1.891 173.678 175.510 0.098 0.000 1.063 455 N CA -1.749 51.365 53.050 0.107 0.000 0.959 455 N CB 2.170 40.715 38.487 0.096 0.000 1.087 455 N HN 0.254 nan 8.380 nan 0.000 0.483 456 P HA -0.087 nan 4.420 nan 0.000 0.218 456 P C 1.345 178.777 177.300 0.220 0.000 1.146 456 P CA 0.991 64.150 63.100 0.097 0.000 0.813 456 P CB 0.304 31.997 31.700 -0.011 0.000 0.778 457 L N -0.847 120.489 121.223 0.189 0.000 2.456 457 L HA -0.117 4.195 4.340 -0.047 0.000 0.224 457 L C 1.176 178.130 176.870 0.139 0.000 1.148 457 L CA 1.117 56.081 54.840 0.206 0.000 0.825 457 L CB -0.622 41.527 42.059 0.149 0.000 0.937 457 L HN -0.011 nan 8.230 nan 0.000 0.450 458 D N -0.511 119.958 120.400 0.115 0.000 2.339 458 D HA 0.034 4.647 4.640 -0.047 0.000 0.217 458 D C 2.207 178.553 176.300 0.076 0.000 1.050 458 D CA 0.229 54.268 54.000 0.066 0.000 0.856 458 D CB 0.391 41.218 40.800 0.045 0.000 0.922 458 D HN 0.289 nan 8.370 nan 0.000 0.518 459 L N 1.030 122.339 121.223 0.143 0.000 2.042 459 L HA -0.148 4.164 4.340 -0.047 0.000 0.210 459 L C -0.444 176.523 176.870 0.163 0.000 1.076 459 L CA 1.534 56.476 54.840 0.169 0.000 0.749 459 L CB -1.474 40.749 42.059 0.274 0.000 0.893 459 L HN 0.031 nan 8.230 nan 0.000 0.432 460 P HA -0.241 nan 4.420 nan 0.000 0.215 460 P C 1.458 178.822 177.300 0.107 0.000 1.163 460 P CA 2.083 65.202 63.100 0.032 0.000 0.894 460 P CB -0.038 31.485 31.700 -0.296 0.000 0.791 461 A N -1.028 121.789 122.820 -0.005 0.000 1.902 461 A HA -0.176 4.116 4.320 -0.047 0.000 0.217 461 A C 2.239 179.825 177.584 0.003 0.000 1.181 461 A CA 1.547 53.574 52.037 -0.016 0.000 0.623 461 A CB -1.637 17.329 19.000 -0.057 0.000 0.818 461 A HN 0.107 nan 8.150 nan 0.000 0.443 462 I N -0.326 120.246 120.570 0.003 0.000 2.179 462 I HA -0.263 3.879 4.170 -0.047 0.000 0.242 462 I C 2.323 178.455 176.117 0.025 0.000 1.088 462 I CA 1.394 62.669 61.300 -0.041 0.000 1.357 462 I CB -0.335 37.650 38.000 -0.025 0.000 1.051 462 I HN 0.300 nan 8.210 nan 0.000 0.409 463 I N 0.459 121.108 120.570 0.132 0.000 2.179 463 I HA -0.300 3.842 4.170 -0.047 0.000 0.242 463 I C 2.648 178.801 176.117 0.059 0.000 1.088 463 I CA 1.506 62.908 61.300 0.170 0.000 1.357 463 I CB -0.434 37.694 38.000 0.213 0.000 1.051 463 I HN 0.307 nan 8.210 nan 0.000 0.409 464 E N 1.172 121.438 120.200 0.110 0.000 2.058 464 E HA -0.329 3.993 4.350 -0.047 0.000 0.194 464 E C 2.303 178.906 176.600 0.005 0.000 0.997 464 E CA 1.534 57.973 56.400 0.065 0.000 0.801 464 E CB -0.005 29.812 29.700 0.195 0.000 0.746 464 E HN 0.161 nan 8.360 nan 0.000 0.450 465 R N 0.539 121.030 120.500 -0.016 0.000 2.091 465 R HA -0.092 4.220 4.340 -0.047 0.000 0.238 465 R C 2.262 178.512 176.300 -0.083 0.000 1.136 465 R CA 1.561 57.626 56.100 -0.058 0.000 0.959 465 R CB -0.500 29.738 30.300 -0.102 0.000 0.856 465 R HN 0.299 nan 8.270 nan 0.000 0.437 466 L N -1.439 119.710 121.223 -0.124 0.000 2.162 466 L HA -0.026 4.286 4.340 -0.047 0.000 0.205 466 L C 1.757 178.416 176.870 -0.351 0.000 1.086 466 L CA 0.921 55.612 54.840 -0.249 0.000 0.778 466 L CB -0.284 41.556 42.059 -0.365 0.000 0.928 466 L HN 0.338 nan 8.230 nan 0.000 0.446 467 H N -0.867 118.168 119.070 -0.059 0.000 2.986 467 H HA 0.312 4.840 4.556 -0.048 0.000 0.267 467 H C 0.892 176.151 175.328 -0.115 0.000 1.072 467 H CA 0.712 56.705 56.048 -0.092 0.000 1.202 467 H CB 0.920 30.596 29.762 -0.143 0.000 1.535 467 H HN 0.271 nan 8.280 nan 0.000 0.522 468 G N 1.114 109.903 108.800 -0.018 0.000 2.758 468 G HA2 -0.240 3.692 3.960 -0.047 0.000 0.686 468 G HA3 -0.240 3.692 3.960 -0.047 0.000 0.686 468 G C 0.719 175.559 174.900 -0.101 0.000 1.389 468 G CA -0.135 44.946 45.100 -0.032 0.000 0.845 468 G HN 0.261 nan 8.290 nan 0.000 0.572 469 L N 0.146 121.364 121.223 -0.009 0.000 2.187 469 L HA -0.104 4.208 4.340 -0.047 0.000 0.213 469 L C 2.474 179.331 176.870 -0.021 0.000 1.100 469 L CA 2.052 56.934 54.840 0.071 0.000 0.765 469 L CB -0.337 41.822 42.059 0.167 0.000 0.904 469 L HN 0.656 nan 8.230 nan 0.000 0.437 470 D N 0.062 120.427 120.400 -0.059 0.000 2.263 470 D HA -0.141 4.471 4.640 -0.047 0.000 0.208 470 D C 2.131 178.332 176.300 -0.165 0.000 0.971 470 D CA 1.114 55.072 54.000 -0.071 0.000 0.867 470 D CB 0.076 40.841 40.800 -0.058 0.000 0.929 470 D HN 0.306 nan 8.370 nan 0.000 0.492 471 A N -0.183 122.443 122.820 -0.324 0.000 2.131 471 A HA -0.145 4.147 4.320 -0.047 0.000 0.220 471 A C 1.218 178.572 177.584 -0.383 0.000 1.158 471 A CA 0.815 52.583 52.037 -0.449 0.000 0.665 471 A CB -0.634 18.010 19.000 -0.593 0.000 0.795 471 A HN 0.176 nan 8.150 nan 0.000 0.460 472 F N -1.351 118.610 119.950 0.017 0.000 2.695 472 F HA 0.275 4.774 4.527 -0.047 0.000 0.303 472 F C 1.662 177.491 175.800 0.049 0.000 1.091 472 F CA 0.246 58.273 58.000 0.045 0.000 1.300 472 F CB 0.197 39.239 39.000 0.070 0.000 1.071 472 F HN 0.069 nan 8.300 nan 0.000 0.578 473 S N -0.907 114.872 115.700 0.133 0.000 2.787 473 S HA 0.223 4.665 4.470 -0.047 0.000 0.255 473 S C 0.605 175.261 174.600 0.094 0.000 1.051 473 S CA -0.242 58.026 58.200 0.114 0.000 1.124 473 S CB 0.314 63.567 63.200 0.088 0.000 1.104 473 S HN -0.060 nan 8.310 nan 0.000 0.623 474 M N 3.936 123.522 119.600 -0.025 0.000 2.251 474 M HA 0.140 4.593 4.480 -0.047 0.000 0.343 474 M C 0.384 176.595 176.300 -0.148 0.000 1.245 474 M CA 1.089 56.264 55.300 -0.207 0.000 1.061 474 M CB -0.462 31.912 32.600 -0.376 0.000 1.723 474 M HN 0.475 nan 8.290 nan 0.000 0.449 475 H N -0.360 118.466 119.070 -0.407 0.000 2.928 475 H HA 0.323 4.851 4.556 -0.047 0.000 0.285 475 H C -0.589 174.508 175.328 -0.386 0.000 1.438 475 H CA -0.492 55.378 56.048 -0.297 0.000 1.176 475 H CB 0.525 30.233 29.762 -0.090 0.000 1.864 475 H HN 0.598 nan 8.280 nan 0.000 0.567 476 T N 0.726 115.207 114.554 -0.121 0.000 3.704 476 T HA -0.229 4.093 4.350 -0.047 0.000 0.388 476 T C -0.378 174.181 174.700 -0.235 0.000 0.763 476 T CA 0.846 62.853 62.100 -0.155 0.000 2.005 476 T CB -2.648 66.102 68.868 -0.197 0.000 1.752 476 T HN 0.428 nan 8.240 nan 0.000 0.747 477 Y N 1.406 121.639 120.300 -0.111 0.000 2.385 477 Y HA 0.323 4.845 4.550 -0.047 0.000 0.346 477 Y C 1.493 177.325 175.900 -0.114 0.000 1.270 477 Y CA 0.136 58.190 58.100 -0.076 0.000 1.472 477 Y CB 0.506 38.947 38.460 -0.033 0.000 1.354 477 Y HN 0.510 nan 8.280 nan 0.000 0.611 478 S N 0.755 116.518 115.700 0.106 0.000 2.585 478 S HA 0.028 4.470 4.470 -0.047 0.000 0.273 478 S C 0.843 175.438 174.600 -0.008 0.000 1.339 478 S CA -0.637 57.548 58.200 -0.025 0.000 1.028 478 S CB 0.532 63.723 63.200 -0.014 0.000 0.906 478 S HN 0.730 nan 8.310 nan 0.000 0.528 479 H N 1.722 120.793 119.070 0.002 0.000 2.387 479 H HA -0.088 4.440 4.556 -0.047 0.000 0.299 479 H C 1.911 177.316 175.328 0.127 0.000 1.090 479 H CA 2.452 58.526 56.048 0.043 0.000 1.332 479 H CB -0.601 29.169 29.762 0.014 0.000 1.386 479 H HN 0.874 nan 8.280 nan 0.000 0.516 480 H N -0.292 118.870 119.070 0.154 0.000 2.352 480 H HA -0.138 4.390 4.556 -0.047 0.000 0.299 480 H C 2.400 177.768 175.328 0.066 0.000 1.097 480 H CA 1.063 57.162 56.048 0.085 0.000 1.311 480 H CB 0.399 30.192 29.762 0.051 0.000 1.377 480 H HN 0.283 nan 8.280 nan 0.000 0.504 481 E N 1.330 121.651 120.200 0.203 0.000 2.028 481 E HA -0.114 4.208 4.350 -0.047 0.000 0.191 481 E C 2.187 178.851 176.600 0.108 0.000 0.988 481 E CA 0.790 57.278 56.400 0.147 0.000 0.799 481 E CB -0.284 29.531 29.700 0.193 0.000 0.755 481 E HN 0.380 nan 8.360 nan 0.000 0.447 482 L N 0.086 121.375 121.223 0.111 0.000 2.042 482 L HA -0.196 4.116 4.340 -0.047 0.000 0.210 482 L C 2.559 179.481 176.870 0.086 0.000 1.076 482 L CA 1.731 56.619 54.840 0.079 0.000 0.749 482 L CB -0.799 41.318 42.059 0.097 0.000 0.893 482 L HN 0.211 nan 8.230 nan 0.000 0.432 483 T N -0.853 113.774 114.554 0.121 0.000 2.720 483 T HA -0.252 4.070 4.350 -0.047 0.000 0.268 483 T C 2.026 176.753 174.700 0.044 0.000 1.037 483 T CA 1.613 63.768 62.100 0.091 0.000 1.144 483 T CB -0.186 68.748 68.868 0.110 0.000 0.864 483 T HN 0.268 nan 8.240 nan 0.000 0.444 484 R N 0.442 120.962 120.500 0.032 0.000 2.073 484 R HA -0.087 4.225 4.340 -0.047 0.000 0.234 484 R C 2.341 178.610 176.300 -0.052 0.000 1.134 484 R CA 1.391 57.479 56.100 -0.019 0.000 0.952 484 R CB -0.577 29.702 30.300 -0.035 0.000 0.850 484 R HN 0.222 nan 8.270 nan 0.000 0.433 485 V N 1.160 121.048 119.914 -0.043 0.000 2.255 485 V HA -0.257 3.835 4.120 -0.047 0.000 0.247 485 V C 2.519 178.597 176.094 -0.026 0.000 1.051 485 V CA 2.033 64.296 62.300 -0.062 0.000 1.018 485 V CB -0.947 30.867 31.823 -0.015 0.000 0.641 485 V HN 0.596 nan 8.190 nan 0.000 0.445 486 A N -0.419 122.406 122.820 0.010 0.000 1.908 486 A HA -0.280 4.013 4.320 -0.047 0.000 0.218 486 A C 2.582 180.181 177.584 0.025 0.000 1.181 486 A CA 2.489 54.545 52.037 0.031 0.000 0.627 486 A CB -0.876 18.153 19.000 0.049 0.000 0.818 486 A HN 0.531 nan 8.150 nan 0.000 0.445 487 S N -0.448 115.259 115.700 0.013 0.000 2.382 487 S HA -0.014 4.428 4.470 -0.047 0.000 0.228 487 S C 2.156 176.758 174.600 0.003 0.000 1.027 487 S CA 1.546 59.753 58.200 0.011 0.000 0.991 487 S CB -0.501 62.700 63.200 0.002 0.000 0.823 487 S HN 0.857 nan 8.310 nan 0.000 0.469 488 A N 1.660 124.463 122.820 -0.028 0.000 1.877 488 A HA 0.050 4.342 4.320 -0.047 0.000 0.216 488 A C 2.239 179.816 177.584 -0.012 0.000 1.186 488 A CA 1.542 53.552 52.037 -0.044 0.000 0.620 488 A CB -0.876 18.052 19.000 -0.121 0.000 0.822 488 A HN 0.588 nan 8.150 nan 0.000 0.443 489 L N -1.114 120.109 121.223 -0.001 0.000 2.046 489 L HA -0.209 4.103 4.340 -0.047 0.000 0.208 489 L C 2.885 179.776 176.870 0.035 0.000 1.077 489 L CA 1.587 56.446 54.840 0.032 0.000 0.747 489 L CB -0.546 41.558 42.059 0.074 0.000 0.896 489 L HN 0.357 nan 8.230 nan 0.000 0.432 490 R N 0.206 120.734 120.500 0.047 0.000 2.081 490 R HA -0.188 4.124 4.340 -0.047 0.000 0.235 490 R C 2.346 178.721 176.300 0.125 0.000 1.131 490 R CA 1.373 57.515 56.100 0.071 0.000 0.960 490 R CB -0.296 30.048 30.300 0.072 0.000 0.856 490 R HN 0.294 nan 8.270 nan 0.000 0.436 491 K N 1.164 121.628 120.400 0.107 0.000 2.103 491 K HA -0.121 4.172 4.320 -0.047 0.000 0.207 491 K C 1.721 178.467 176.600 0.243 0.000 1.048 491 K CA 1.248 57.624 56.287 0.150 0.000 0.930 491 K CB 0.020 32.569 32.500 0.081 0.000 0.716 491 K HN 0.152 nan 8.250 nan 0.000 0.444 492 L N -0.052 121.249 121.223 0.131 0.000 2.591 492 L HA 0.153 4.465 4.340 -0.047 0.000 0.228 492 L C 0.805 177.583 176.870 -0.153 0.000 1.133 492 L CA 0.354 55.252 54.840 0.097 0.000 0.880 492 L CB 0.196 42.281 42.059 0.043 0.000 1.033 492 L HN 0.548 nan 8.230 nan 0.000 0.450 493 G N 1.019 109.576 108.800 -0.406 0.000 2.273 493 G HA2 -0.251 3.681 3.960 -0.047 0.000 0.280 493 G HA3 -0.251 3.681 3.960 -0.047 0.000 0.280 493 G C 0.265 174.935 174.900 -0.383 0.000 1.047 493 G CA 0.225 44.765 45.100 -0.932 0.000 0.869 493 G HN 0.484 nan 8.290 nan 0.000 0.502 494 A N -0.022 122.720 122.820 -0.130 0.000 2.302 494 A HA 0.832 5.124 4.320 -0.047 0.000 0.285 494 A C -1.374 176.254 177.584 0.074 0.000 1.105 494 A CA -1.357 50.706 52.037 0.044 0.000 0.816 494 A CB 0.676 19.770 19.000 0.155 0.000 1.067 494 A HN 0.207 nan 8.150 nan 0.000 0.489 495 P HA 0.127 nan 4.420 nan 0.000 0.265 495 P C -2.354 175.041 177.300 0.158 0.000 1.187 495 P CA -0.424 62.649 63.100 -0.045 0.000 0.766 495 P CB -0.058 31.354 31.700 -0.479 0.000 0.820 496 P HA 0.077 nan 4.420 nan 0.000 0.272 496 P C 0.870 178.336 177.300 0.277 0.000 1.240 496 P CA -0.081 63.117 63.100 0.164 0.000 0.791 496 P CB 0.748 32.498 31.700 0.084 0.000 0.978 497 L N 0.691 122.088 121.223 0.290 0.000 2.187 497 L HA -0.202 4.110 4.340 -0.047 0.000 0.213 497 L C 2.766 179.802 176.870 0.276 0.000 1.100 497 L CA 1.753 56.791 54.840 0.329 0.000 0.765 497 L CB -0.807 41.354 42.059 0.170 0.000 0.904 497 L HN 0.482 nan 8.230 nan 0.000 0.437 498 R N -0.498 120.106 120.500 0.173 0.000 2.115 498 R HA -0.065 4.247 4.340 -0.047 0.000 0.226 498 R C 1.900 178.256 176.300 0.094 0.000 1.100 498 R CA 1.070 57.252 56.100 0.135 0.000 0.980 498 R CB -0.814 29.539 30.300 0.089 0.000 0.875 498 R HN 0.077 nan 8.270 nan 0.000 0.445 499 V N 0.384 120.310 119.914 0.019 0.000 2.379 499 V HA -0.152 3.940 4.120 -0.047 0.000 0.245 499 V C 1.860 177.870 176.094 -0.141 0.000 1.044 499 V CA 1.634 63.859 62.300 -0.125 0.000 1.036 499 V CB -0.661 31.000 31.823 -0.271 0.000 0.664 499 V HN 0.384 nan 8.190 nan 0.000 0.453 500 W N 0.514 121.880 121.300 0.110 0.000 2.342 500 W HA -0.184 4.449 4.660 -0.045 0.000 0.297 500 W C 2.588 179.280 176.519 0.288 0.000 1.213 500 W CA 1.824 59.276 57.345 0.179 0.000 1.251 500 W CB -0.223 29.338 29.460 0.169 0.000 1.136 500 W HN 0.100 nan 8.180 nan 0.000 0.526 501 K N 0.169 120.865 120.400 0.494 0.000 2.057 501 K HA -0.162 4.131 4.320 -0.047 0.000 0.207 501 K C 2.056 178.755 176.600 0.166 0.000 1.049 501 K CA 1.797 58.355 56.287 0.452 0.000 0.931 501 K CB -0.332 32.412 32.500 0.408 0.000 0.714 501 K HN -0.007 nan 8.250 nan 0.000 0.440 502 S N 0.688 116.444 115.700 0.093 0.000 2.368 502 S HA -0.143 4.299 4.470 -0.047 0.000 0.225 502 S C 1.884 176.467 174.600 -0.027 0.000 1.030 502 S CA 1.256 59.458 58.200 0.004 0.000 0.999 502 S CB -0.265 62.921 63.200 -0.023 0.000 0.844 502 S HN 0.369 nan 8.310 nan 0.000 0.459 503 R N 1.256 121.750 120.500 -0.010 0.000 2.081 503 R HA -0.082 4.230 4.340 -0.047 0.000 0.235 503 R C 2.366 178.642 176.300 -0.040 0.000 1.131 503 R CA 1.343 57.425 56.100 -0.031 0.000 0.960 503 R CB -0.486 29.787 30.300 -0.045 0.000 0.856 503 R HN 0.383 nan 8.270 nan 0.000 0.436 504 A N 0.716 123.550 122.820 0.024 0.000 1.933 504 A HA -0.172 4.120 4.320 -0.047 0.000 0.218 504 A C 2.164 179.514 177.584 -0.390 0.000 1.175 504 A CA 1.503 53.426 52.037 -0.189 0.000 0.628 504 A CB -0.421 18.570 19.000 -0.015 0.000 0.814 504 A HN 0.330 nan 8.150 nan 0.000 0.444 505 R N -0.618 119.728 120.500 -0.256 0.000 2.096 505 R HA -0.060 4.252 4.340 -0.047 0.000 0.235 505 R C 2.390 178.565 176.300 -0.209 0.000 1.127 505 R CA 1.338 57.296 56.100 -0.237 0.000 0.968 505 R CB -0.377 29.831 30.300 -0.154 0.000 0.861 505 R HN 0.528 nan 8.270 nan 0.000 0.440 506 A N -0.062 122.653 122.820 -0.176 0.000 1.897 506 A HA -0.060 4.232 4.320 -0.047 0.000 0.215 506 A C 2.241 179.716 177.584 -0.182 0.000 1.181 506 A CA 1.046 52.996 52.037 -0.146 0.000 0.620 506 A CB -0.390 18.545 19.000 -0.109 0.000 0.821 506 A HN 0.124 nan 8.150 nan 0.000 0.443 507 V N 0.351 120.111 119.914 -0.256 0.000 2.343 507 V HA -0.273 3.819 4.120 -0.047 0.000 0.247 507 V C 2.668 178.536 176.094 -0.376 0.000 1.051 507 V CA 2.334 64.446 62.300 -0.314 0.000 1.036 507 V CB -0.808 30.753 31.823 -0.437 0.000 0.654 507 V HN 0.685 nan 8.190 nan 0.000 0.451 508 R N 0.289 120.488 120.500 -0.502 0.000 2.083 508 R HA -0.195 4.117 4.340 -0.047 0.000 0.237 508 R C 2.305 178.505 176.300 -0.168 0.000 1.137 508 R CA 1.855 57.757 56.100 -0.331 0.000 0.951 508 R CB -0.497 29.631 30.300 -0.288 0.000 0.851 508 R HN 0.473 nan 8.270 nan 0.000 0.434 509 A N 0.180 122.908 122.820 -0.155 0.000 1.908 509 A HA -0.145 4.147 4.320 -0.047 0.000 0.218 509 A C 2.217 179.758 177.584 -0.073 0.000 1.181 509 A CA 2.011 53.989 52.037 -0.099 0.000 0.627 509 A CB -0.529 18.415 19.000 -0.093 0.000 0.818 509 A HN 0.469 nan 8.150 nan 0.000 0.445 510 S N -0.247 115.406 115.700 -0.078 0.000 2.383 510 S HA -0.027 4.415 4.470 -0.047 0.000 0.227 510 S C 1.809 176.398 174.600 -0.018 0.000 1.026 510 S CA 1.244 59.418 58.200 -0.044 0.000 0.981 510 S CB -0.404 62.770 63.200 -0.043 0.000 0.818 510 S HN 0.498 nan 8.310 nan 0.000 0.472 511 L N 1.001 122.211 121.223 -0.022 0.000 2.017 511 L HA -0.079 4.233 4.340 -0.047 0.000 0.208 511 L C 2.206 179.084 176.870 0.013 0.000 1.073 511 L CA 1.181 56.033 54.840 0.021 0.000 0.745 511 L CB -0.547 41.528 42.059 0.027 0.000 0.894 511 L HN 0.287 nan 8.230 nan 0.000 0.432 512 I N -0.258 120.305 120.570 -0.012 0.000 2.226 512 I HA -0.298 3.844 4.170 -0.047 0.000 0.245 512 I C 2.725 178.839 176.117 -0.005 0.000 1.100 512 I CA 1.599 62.893 61.300 -0.009 0.000 1.374 512 I CB -0.327 37.658 38.000 -0.025 0.000 1.057 512 I HN 0.358 nan 8.210 nan 0.000 0.413 513 S N 0.686 116.380 115.700 -0.010 0.000 2.469 513 S HA -0.146 4.296 4.470 -0.047 0.000 0.238 513 S C 1.982 176.584 174.600 0.004 0.000 0.998 513 S CA 0.721 58.917 58.200 -0.007 0.000 0.957 513 S CB -0.418 62.774 63.200 -0.013 0.000 0.764 513 S HN 0.408 nan 8.310 nan 0.000 0.514 514 R N 1.107 121.615 120.500 0.013 0.000 2.236 514 R HA 0.280 4.592 4.340 -0.047 0.000 0.208 514 R C 1.537 177.852 176.300 0.024 0.000 1.036 514 R CA 0.439 56.553 56.100 0.023 0.000 1.001 514 R CB -0.611 29.713 30.300 0.040 0.000 0.896 514 R HN 0.593 nan 8.270 nan 0.000 0.464 515 G N -0.296 108.516 108.800 0.020 0.000 2.697 515 G HA2 -0.108 3.824 3.960 -0.047 0.000 0.240 515 G HA3 -0.108 3.824 3.960 -0.047 0.000 0.240 515 G C 0.446 175.362 174.900 0.027 0.000 1.346 515 G CA -0.396 44.715 45.100 0.019 0.000 0.887 515 G HN 0.646 nan 8.290 nan 0.000 0.569 516 G N -0.973 107.840 108.800 0.022 0.000 2.574 516 G HA2 -0.250 3.682 3.960 -0.047 0.000 0.282 516 G HA3 -0.250 3.682 3.960 -0.047 0.000 0.282 516 G C 1.068 175.984 174.900 0.026 0.000 1.257 516 G CA 1.333 46.447 45.100 0.024 0.000 0.956 516 G HN 1.485 nan 8.290 nan 0.000 0.560 517 K N 0.455 120.874 120.400 0.033 0.000 2.148 517 K HA 0.141 4.434 4.320 -0.047 0.000 0.204 517 K C 3.087 179.724 176.600 0.061 0.000 1.050 517 K CA 1.535 57.842 56.287 0.035 0.000 0.942 517 K CB -0.342 32.186 32.500 0.047 0.000 0.724 517 K HN 0.659 nan 8.250 nan 0.000 0.446 518 A N 1.627 124.498 122.820 0.084 0.000 1.908 518 A HA -0.167 4.125 4.320 -0.047 0.000 0.218 518 A C 2.367 179.993 177.584 0.070 0.000 1.181 518 A CA 1.969 54.074 52.037 0.113 0.000 0.627 518 A CB -0.660 18.408 19.000 0.113 0.000 0.818 518 A HN 0.339 nan 8.150 nan 0.000 0.445 519 A N -0.682 122.165 122.820 0.046 0.000 1.930 519 A HA 0.073 4.365 4.320 -0.047 0.000 0.217 519 A C 2.185 179.790 177.584 0.035 0.000 1.175 519 A CA 1.561 53.617 52.037 0.031 0.000 0.627 519 A CB -0.795 18.218 19.000 0.023 0.000 0.815 519 A HN 0.384 nan 8.150 nan 0.000 0.443 520 V N -0.723 119.209 119.914 0.030 0.000 2.343 520 V HA -0.333 3.759 4.120 -0.047 0.000 0.247 520 V C 2.629 178.725 176.094 0.002 0.000 1.051 520 V CA 2.040 64.355 62.300 0.024 0.000 1.036 520 V CB -1.214 30.561 31.823 -0.080 0.000 0.654 520 V HN 0.711 nan 8.190 nan 0.000 0.451 521 C N 0.718 120.001 119.300 -0.028 0.000 2.432 521 C HA -0.063 4.369 4.460 -0.047 0.000 0.277 521 C C 2.974 177.908 174.990 -0.092 0.000 1.249 521 C CA 0.773 59.720 59.018 -0.117 0.000 1.725 521 C CB -1.719 25.943 27.740 -0.130 0.000 2.028 521 C HN 0.681 nan 8.230 nan 0.000 0.477 522 G N 0.314 109.117 108.800 0.006 0.000 2.514 522 G HA2 -0.256 3.676 3.960 -0.047 0.000 0.217 522 G HA3 -0.256 3.676 3.960 -0.047 0.000 0.217 522 G C 1.770 176.698 174.900 0.046 0.000 1.198 522 G CA 0.857 46.000 45.100 0.072 0.000 0.780 522 G HN 0.592 nan 8.290 nan 0.000 0.565 523 R N -1.196 119.311 120.500 0.011 0.000 2.075 523 R HA -0.022 4.290 4.340 -0.047 0.000 0.232 523 R C 2.441 178.637 176.300 -0.174 0.000 1.126 523 R CA 1.427 57.492 56.100 -0.057 0.000 0.963 523 R CB -0.375 29.911 30.300 -0.023 0.000 0.858 523 R HN 0.483 nan 8.270 nan 0.000 0.435 524 Y N 0.358 120.473 120.300 -0.309 0.000 2.231 524 Y HA 0.017 4.539 4.550 -0.046 0.000 0.294 524 Y C 2.116 177.667 175.900 -0.582 0.000 1.120 524 Y CA 0.813 58.564 58.100 -0.582 0.000 1.141 524 Y CB -0.137 37.766 38.460 -0.928 0.000 1.022 524 Y HN -0.081 nan 8.280 nan 0.000 0.523 525 L N -1.920 119.092 121.223 -0.351 0.000 2.217 525 L HA -0.101 4.211 4.340 -0.047 0.000 0.211 525 L C 0.649 177.229 176.870 -0.482 0.000 1.107 525 L CA 1.136 55.724 54.840 -0.420 0.000 0.783 525 L CB -0.291 41.330 42.059 -0.729 0.000 0.919 525 L HN 0.158 nan 8.230 nan 0.000 0.442 526 F N -1.460 118.410 119.950 -0.133 0.000 2.698 526 F HA 0.179 4.678 4.527 -0.047 0.000 0.304 526 F C 1.624 177.098 175.800 -0.543 0.000 1.108 526 F CA -0.400 57.333 58.000 -0.444 0.000 1.263 526 F CB -0.453 38.302 39.000 -0.408 0.000 1.013 526 F HN -0.069 nan 8.300 nan 0.000 0.532 527 N N 1.052 119.649 118.700 -0.170 0.000 2.289 527 N HA -0.191 4.521 4.740 -0.047 0.000 0.184 527 N C 2.030 177.498 175.510 -0.071 0.000 1.016 527 N CA 1.599 54.572 53.050 -0.128 0.000 0.872 527 N CB -0.209 38.217 38.487 -0.102 0.000 0.973 527 N HN 0.515 nan 8.380 nan 0.000 0.433 528 W N -0.299 121.032 121.300 0.052 0.000 2.421 528 W HA 0.034 4.666 4.660 -0.047 0.000 0.270 528 W C 1.313 177.881 176.519 0.082 0.000 1.233 528 W CA 0.798 58.183 57.345 0.067 0.000 1.226 528 W CB -0.873 28.640 29.460 0.089 0.000 1.121 528 W HN 0.069 nan 8.180 nan 0.000 0.579 529 A N 1.466 123.908 122.820 -0.629 0.000 2.072 529 A HA 0.174 4.466 4.320 -0.047 0.000 0.216 529 A C 1.177 178.621 177.584 -0.232 0.000 1.156 529 A CA 1.049 52.713 52.037 -0.620 0.000 0.701 529 A CB -0.857 17.460 19.000 -1.139 0.000 0.816 529 A HN 0.121 nan 8.150 nan 0.000 0.458 530 V N -2.943 116.860 119.914 -0.185 0.000 2.716 530 V HA 0.431 4.523 4.120 -0.047 0.000 0.304 530 V C 1.014 177.075 176.094 -0.055 0.000 1.053 530 V CA -0.537 61.696 62.300 -0.112 0.000 0.984 530 V CB 1.451 33.203 31.823 -0.118 0.000 1.021 530 V HN 0.326 nan 8.190 nan 0.000 0.467 531 K N 1.214 121.588 120.400 -0.043 0.000 1.984 531 K HA 0.013 4.306 4.320 -0.047 0.000 0.209 531 K C 0.749 177.330 176.600 -0.032 0.000 1.046 531 K CA 1.567 57.838 56.287 -0.026 0.000 0.934 531 K CB -0.163 32.323 32.500 -0.023 0.000 0.717 531 K HN 0.892 nan 8.250 nan 0.000 0.438 532 T N 3.106 117.635 114.554 -0.041 0.000 2.875 532 T HA 0.164 4.486 4.350 -0.047 0.000 0.307 532 T C -0.572 174.095 174.700 -0.054 0.000 1.013 532 T CA -0.384 61.690 62.100 -0.043 0.000 0.970 532 T CB 0.790 69.634 68.868 -0.040 0.000 0.986 532 T HN 0.006 nan 8.240 nan 0.000 0.536 533 K N 3.092 123.460 120.400 -0.053 0.000 2.295 533 K HA 0.308 4.600 4.320 -0.047 0.000 0.270 533 K C 0.341 176.897 176.600 -0.074 0.000 1.011 533 K CA -0.353 55.895 56.287 -0.064 0.000 0.953 533 K CB 1.165 33.633 32.500 -0.054 0.000 0.956 533 K HN 0.502 nan 8.250 nan 0.000 0.477 534 L N 1.892 123.055 121.223 -0.099 0.000 2.439 534 L HA 0.189 4.501 4.340 -0.047 0.000 0.261 534 L C 0.907 177.706 176.870 -0.119 0.000 1.153 534 L CA -0.631 54.142 54.840 -0.113 0.000 0.808 534 L CB 0.330 42.299 42.059 -0.150 0.000 1.126 534 L HN 0.238 nan 8.230 nan 0.000 0.460 535 K N 3.265 123.604 120.400 -0.101 0.000 2.273 535 K HA 0.353 4.645 4.320 -0.047 0.000 0.287 535 K C -0.799 175.723 176.600 -0.131 0.000 1.089 535 K CA -0.141 56.093 56.287 -0.087 0.000 0.909 535 K CB 0.204 32.674 32.500 -0.050 0.000 1.123 535 K HN 0.432 nan 8.250 nan 0.000 0.473 536 L N 3.926 125.046 121.223 -0.173 0.000 2.290 536 L HA 0.229 4.541 4.340 -0.047 0.000 0.284 536 L C 1.002 177.852 176.870 -0.034 0.000 1.078 536 L CA -0.464 54.198 54.840 -0.298 0.000 0.815 536 L CB 0.941 42.714 42.059 -0.476 0.000 1.162 536 L HN 0.587 nan 8.230 nan 0.000 0.435 537 T N 0.711 115.312 114.554 0.078 0.000 2.943 537 T HA 0.531 4.853 4.350 -0.047 0.000 0.284 537 T C -2.567 172.278 174.700 0.240 0.000 1.015 537 T CA -2.361 59.824 62.100 0.141 0.000 1.042 537 T CB 1.463 70.393 68.868 0.103 0.000 1.055 537 T HN 0.213 nan 8.240 nan 0.000 0.500 538 P HA 0.197 nan 4.420 nan 0.000 0.264 538 P C -0.528 176.828 177.300 0.093 0.000 1.193 538 P CA -0.227 62.957 63.100 0.140 0.000 0.763 538 P CB 0.208 31.959 31.700 0.086 0.000 0.810 539 L N 6.930 128.179 121.223 0.043 0.000 2.360 539 L HA 0.143 4.455 4.340 -0.047 0.000 0.276 539 L C -1.115 175.739 176.870 -0.026 0.000 1.121 539 L CA -1.423 53.388 54.840 -0.049 0.000 0.845 539 L CB 0.651 42.608 42.059 -0.171 0.000 1.143 539 L HN 0.348 nan 8.230 nan 0.000 0.452 540 P HA -0.189 nan 4.420 nan 0.000 0.216 540 P C 1.226 178.507 177.300 -0.030 0.000 1.150 540 P CA 0.705 63.794 63.100 -0.018 0.000 0.837 540 P CB 0.323 32.014 31.700 -0.014 0.000 0.786 541 E N 0.386 120.559 120.200 -0.045 0.000 2.204 541 E HA -0.158 4.164 4.350 -0.047 0.000 0.195 541 E C 1.865 178.432 176.600 -0.055 0.000 0.990 541 E CA 1.423 57.793 56.400 -0.050 0.000 0.821 541 E CB -1.119 28.547 29.700 -0.056 0.000 0.750 541 E HN 0.105 nan 8.360 nan 0.000 0.477 542 A N 0.900 123.691 122.820 -0.049 0.000 1.933 542 A HA -0.191 4.101 4.320 -0.047 0.000 0.218 542 A C 2.132 179.687 177.584 -0.048 0.000 1.175 542 A CA 1.601 53.611 52.037 -0.046 0.000 0.628 542 A CB -0.463 18.527 19.000 -0.016 0.000 0.814 542 A HN 0.310 nan 8.150 nan 0.000 0.444 543 R N -0.966 119.513 120.500 -0.034 0.000 2.148 543 R HA -0.017 4.295 4.340 -0.047 0.000 0.227 543 R C 1.331 177.606 176.300 -0.042 0.000 1.103 543 R CA 1.006 57.087 56.100 -0.032 0.000 0.983 543 R CB -0.400 29.888 30.300 -0.019 0.000 0.874 543 R HN 0.339 nan 8.270 nan 0.000 0.451 544 L N 0.878 122.072 121.223 -0.047 0.000 2.418 544 L HA 0.100 4.412 4.340 -0.047 0.000 0.218 544 L C 0.749 177.575 176.870 -0.073 0.000 1.125 544 L CA 0.818 55.628 54.840 -0.051 0.000 0.835 544 L CB -0.439 41.594 42.059 -0.043 0.000 0.953 544 L HN 0.094 nan 8.230 nan 0.000 0.454 545 L N 0.321 121.486 121.223 -0.096 0.000 2.367 545 L HA 0.134 4.446 4.340 -0.047 0.000 0.275 545 L C 0.004 176.784 176.870 -0.149 0.000 1.129 545 L CA -0.046 54.705 54.840 -0.148 0.000 0.839 545 L CB 0.610 42.555 42.059 -0.191 0.000 1.133 545 L HN -0.017 nan 8.230 nan 0.000 0.453 546 D N 4.075 124.375 120.400 -0.167 0.000 2.464 546 D HA 0.230 4.842 4.640 -0.047 0.000 0.243 546 D C -0.072 176.095 176.300 -0.221 0.000 1.104 546 D CA -0.344 53.569 54.000 -0.145 0.000 0.883 546 D CB 1.499 42.247 40.800 -0.087 0.000 1.050 546 D HN 0.217 nan 8.370 nan 0.000 0.524 547 L N 2.790 123.866 121.223 -0.244 0.000 2.857 547 L HA 0.072 4.384 4.340 -0.047 0.000 0.249 547 L C 2.238 179.089 176.870 -0.032 0.000 1.172 547 L CA 0.259 54.901 54.840 -0.329 0.000 0.980 547 L CB -0.232 41.527 42.059 -0.500 0.000 1.299 547 L HN 0.357 nan 8.230 nan 0.000 0.535 548 S N -1.256 114.439 115.700 -0.009 0.000 2.419 548 S HA -0.104 4.338 4.470 -0.047 0.000 0.233 548 S C 1.475 176.143 174.600 0.113 0.000 1.016 548 S CA 1.169 59.403 58.200 0.056 0.000 0.974 548 S CB -0.284 62.931 63.200 0.025 0.000 0.786 548 S HN 0.456 nan 8.310 nan 0.000 0.492 549 S N -1.764 113.999 115.700 0.104 0.000 2.741 549 S HA 0.267 4.709 4.470 -0.047 0.000 0.247 549 S C 0.530 175.214 174.600 0.141 0.000 1.050 549 S CA -0.609 57.666 58.200 0.125 0.000 1.025 549 S CB -0.634 62.608 63.200 0.070 0.000 0.897 549 S HN 0.521 nan 8.310 nan 0.000 0.508 550 W N 1.969 123.201 121.300 -0.113 0.000 2.350 550 W HA 0.073 4.718 4.660 -0.025 0.000 0.289 550 W C 0.849 177.106 176.519 -0.438 0.000 1.215 550 W CA 0.527 57.673 57.345 -0.332 0.000 1.236 550 W CB -0.615 28.520 29.460 -0.541 0.000 1.130 550 W HN 0.493 nan 8.180 nan 0.000 0.541 551 F N -1.351 118.620 119.950 0.035 0.000 2.220 551 F HA -0.056 4.442 4.527 -0.049 0.000 0.290 551 F C 2.787 178.593 175.800 0.009 0.000 1.080 551 F CA 1.762 59.698 58.000 -0.106 0.000 1.318 551 F CB -1.465 37.440 39.000 -0.160 0.000 1.063 551 F HN -0.254 nan 8.300 nan 0.000 0.498 552 T N 0.188 114.862 114.554 0.199 0.000 2.759 552 T HA -0.163 4.159 4.350 -0.047 0.000 0.269 552 T C 2.133 176.870 174.700 0.062 0.000 1.042 552 T CA 1.848 64.035 62.100 0.145 0.000 1.140 552 T CB -0.851 68.098 68.868 0.135 0.000 0.864 552 T HN 0.149 nan 8.240 nan 0.000 0.455 553 V N 0.214 120.115 119.914 -0.021 0.000 2.568 553 V HA 0.142 4.234 4.120 -0.047 0.000 0.253 553 V C 2.717 178.821 176.094 0.017 0.000 1.072 553 V CA 1.875 64.131 62.300 -0.073 0.000 1.084 553 V CB -1.769 29.820 31.823 -0.390 0.000 0.676 553 V HN 0.528 nan 8.190 nan 0.000 0.469 554 G N -0.120 108.645 108.800 -0.058 0.000 2.422 554 G HA2 0.115 4.047 3.960 -0.047 0.000 0.218 554 G HA3 0.115 4.047 3.960 -0.047 0.000 0.218 554 G C 1.385 176.280 174.900 -0.008 0.000 1.140 554 G CA 1.066 46.146 45.100 -0.034 0.000 0.775 554 G HN 1.819 nan 8.290 nan 0.000 0.545 555 A N -1.466 121.349 122.820 -0.009 0.000 2.861 555 A HA 0.119 4.411 4.320 -0.047 0.000 0.261 555 A C 2.159 179.559 177.584 -0.307 0.000 1.351 555 A CA 1.658 53.663 52.037 -0.054 0.000 0.904 555 A CB -1.844 17.125 19.000 -0.052 0.000 1.076 555 A HN 2.339 nan 8.150 nan 0.000 0.729 556 G N -2.438 105.995 108.800 -0.612 0.000 2.212 556 G HA2 -0.001 3.931 3.960 -0.047 0.000 0.267 556 G HA3 -0.001 3.931 3.960 -0.047 0.000 0.267 556 G C 1.581 176.218 174.900 -0.438 0.000 1.002 556 G CA 1.359 45.807 45.100 -1.085 0.000 0.729 556 G HN 2.369 nan 8.290 nan 0.000 0.517 557 G N -1.374 107.298 108.800 -0.213 0.000 3.393 557 G HA2 0.560 4.492 3.960 -0.047 0.000 0.255 557 G HA3 0.560 4.492 3.960 -0.047 0.000 0.255 557 G C 1.504 176.376 174.900 -0.048 0.000 1.097 557 G CA 1.431 46.468 45.100 -0.105 0.000 0.780 557 G HN 1.818 nan 8.290 nan 0.000 0.540 558 G N 0.944 109.711 108.800 -0.054 0.000 4.951 558 G HA2 -0.350 3.582 3.960 -0.047 0.000 0.295 558 G HA3 -0.350 3.582 3.960 -0.047 0.000 0.295 558 G C 0.642 175.510 174.900 -0.052 0.000 1.540 558 G CA 0.404 45.483 45.100 -0.036 0.000 1.044 558 G HN 0.411 nan 8.290 nan 0.000 0.731 559 D N 1.894 122.269 120.400 -0.041 0.000 2.870 559 D HA 0.416 5.028 4.640 -0.047 0.000 0.241 559 D C 0.236 176.492 176.300 -0.074 0.000 1.234 559 D CA -0.047 53.920 54.000 -0.056 0.000 0.844 559 D CB -0.391 40.389 40.800 -0.033 0.000 1.051 559 D HN 0.301 nan 8.370 nan 0.000 0.469 560 I N 1.107 121.619 120.570 -0.097 0.000 2.509 560 I HA 0.379 4.521 4.170 -0.047 0.000 0.293 560 I C -0.682 175.303 176.117 -0.219 0.000 1.020 560 I CA -1.012 60.196 61.300 -0.153 0.000 1.088 560 I CB 1.340 39.292 38.000 -0.080 0.000 1.267 560 I HN -0.096 nan 8.210 nan 0.000 0.430 561 F N 5.920 125.537 119.950 -0.555 0.000 2.556 561 F HA 0.580 5.069 4.527 -0.063 0.000 0.314 561 F C -0.935 174.323 175.800 -0.903 0.000 1.106 561 F CA -0.215 57.422 58.000 -0.605 0.000 0.911 561 F CB 1.262 40.022 39.000 -0.401 0.000 1.190 561 F HN 0.393 nan 8.300 nan 0.000 0.448 562 H N 3.338 121.632 119.070 -1.293 0.000 2.856 562 H HA 0.385 4.912 4.556 -0.049 0.000 0.355 562 H C -0.702 174.067 175.328 -0.932 0.000 1.079 562 H CA -0.723 54.744 56.048 -0.968 0.000 1.240 562 H CB 2.193 31.588 29.762 -0.611 0.000 1.701 562 H HN 0.554 nan 8.280 nan 0.000 0.527 563 S N 0.701 116.137 115.700 -0.440 0.000 2.671 563 S HA 0.256 4.698 4.470 -0.047 0.000 0.272 563 S C 0.428 175.139 174.600 0.185 0.000 1.174 563 S CA -0.780 57.349 58.200 -0.118 0.000 1.004 563 S CB 1.344 64.513 63.200 -0.052 0.000 1.077 563 S HN 0.265 nan 8.310 nan 0.000 0.553 564 V N 2.486 122.501 119.914 0.167 0.000 2.508 564 V HA 0.145 4.237 4.120 -0.047 0.000 0.281 564 V C 0.047 176.111 176.094 -0.049 0.000 1.041 564 V CA -0.178 62.158 62.300 0.060 0.000 1.016 564 V CB 0.793 32.617 31.823 0.002 0.000 0.984 564 V HN 0.889 nan 8.190 nan 0.000 0.478 565 S N 5.539 121.142 115.700 -0.162 0.000 2.473 565 S HA 0.529 4.972 4.470 -0.047 0.000 0.312 565 S C -0.268 174.247 174.600 -0.141 0.000 1.087 565 S CA -0.700 57.429 58.200 -0.119 0.000 1.077 565 S CB 0.614 63.758 63.200 -0.093 0.000 1.065 565 S HN 0.391 nan 8.310 nan 0.000 0.510 566 V N 0.000 119.860 119.914 -0.090 0.000 2.409 566 V HA 0.000 4.092 4.120 -0.047 0.000 0.244 566 V CA 0.000 62.253 62.300 -0.079 0.000 1.235 566 V CB 0.000 31.787 31.823 -0.059 0.000 1.184 566 V HN 0.000 nan 8.190 nan 0.000 0.556