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 2nvy_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.596 176.600 -0.006 0.000 1.382 3 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 E N -0.255 119.942 120.200 -0.005 0.000 7.289 4 E HA -0.193 4.157 4.350 0.000 0.000 0.402 4 E C 0.123 176.723 176.600 -0.001 0.000 0.630 4 E CA 1.107 57.505 56.400 -0.003 0.000 0.967 4 E CB -0.685 29.014 29.700 -0.002 0.000 0.933 4 E HN 0.665 nan 8.360 nan 0.000 0.285 5 G N 2.438 111.239 108.800 0.001 0.000 2.384 5 G HA2 -0.131 3.829 3.960 0.000 0.000 0.200 5 G HA3 -0.131 3.829 3.960 0.000 0.000 0.200 5 G C -2.689 172.217 174.900 0.010 0.000 1.205 5 G CA -0.557 44.548 45.100 0.008 0.000 1.116 5 G HN 0.399 nan 8.290 nan 0.000 0.547 6 P HA 0.272 nan 4.420 nan 0.000 0.262 6 P C -0.608 176.698 177.300 0.009 0.000 1.182 6 P CA 0.808 63.925 63.100 0.028 0.000 0.761 6 P CB 0.442 32.162 31.700 0.033 0.000 0.795 7 Q N 1.649 121.456 119.800 0.011 0.000 2.295 7 Q HA 0.302 4.642 4.340 0.000 0.000 0.259 7 Q C -0.940 175.058 176.000 -0.002 0.000 0.966 7 Q CA -0.812 54.987 55.803 -0.006 0.000 0.763 7 Q CB 1.996 30.729 28.738 -0.008 0.000 1.283 7 Q HN 0.166 nan 8.270 nan 0.000 0.445 8 V N 2.469 122.356 119.914 -0.044 0.000 2.775 8 V HA 0.237 4.357 4.120 0.000 0.000 0.299 8 V C 0.286 176.379 176.094 -0.002 0.000 1.062 8 V CA 0.052 62.310 62.300 -0.071 0.000 1.063 8 V CB 1.136 32.805 31.823 -0.257 0.000 0.994 8 V HN 0.623 nan 8.190 nan 0.000 0.483 9 K N 3.942 124.391 120.400 0.081 0.000 3.088 9 K HA 0.409 4.730 4.320 0.000 0.000 0.193 9 K C -0.752 175.943 176.600 0.158 0.000 1.176 9 K CA -0.363 55.980 56.287 0.093 0.000 0.907 9 K CB 0.668 33.219 32.500 0.085 0.000 1.139 9 K HN 0.590 nan 8.250 nan 0.000 0.597 10 I N 2.789 123.441 120.570 0.137 0.000 2.752 10 I HA -0.132 4.038 4.170 0.000 0.000 0.289 10 I C 1.269 177.485 176.117 0.165 0.000 1.197 10 I CA 0.601 62.011 61.300 0.183 0.000 1.432 10 I CB 0.516 38.587 38.000 0.118 0.000 1.359 10 I HN 0.473 nan 8.210 nan 0.000 0.571 11 R N 4.097 124.717 120.500 0.200 0.000 2.087 11 R HA 0.157 4.497 4.340 0.000 0.000 0.213 11 R C 0.004 176.387 176.300 0.138 0.000 1.137 11 R CA 0.473 56.684 56.100 0.185 0.000 1.022 11 R CB 0.175 30.633 30.300 0.263 0.000 0.920 11 R HN 0.645 nan 8.270 nan 0.000 0.451 12 E N -0.232 120.050 120.200 0.135 0.000 2.320 12 E HA 0.707 5.057 4.350 0.000 0.000 0.264 12 E C -1.429 175.234 176.600 0.105 0.000 0.923 12 E CA -1.087 55.375 56.400 0.104 0.000 0.796 12 E CB 2.261 32.016 29.700 0.092 0.000 1.262 12 E HN 0.166 nan 8.360 nan 0.000 0.428 13 A N 1.070 123.940 122.820 0.082 0.000 2.459 13 A HA 0.664 4.984 4.320 0.000 0.000 0.296 13 A C -0.816 176.805 177.584 0.062 0.000 1.039 13 A CA -0.585 51.499 52.037 0.078 0.000 0.698 13 A CB 1.402 20.442 19.000 0.068 0.000 1.261 13 A HN 0.615 nan 8.150 nan 0.000 0.405 14 S N 1.242 116.978 115.700 0.061 0.000 2.720 14 S HA 0.525 4.995 4.470 0.000 0.000 0.287 14 S C 0.310 174.938 174.600 0.047 0.000 1.168 14 S CA -0.719 57.510 58.200 0.048 0.000 0.832 14 S CB 1.164 64.391 63.200 0.045 0.000 1.166 14 S HN 0.559 nan 8.310 nan 0.000 0.493 15 K N 0.054 120.478 120.400 0.039 0.000 2.360 15 K HA 0.007 4.327 4.320 0.000 0.000 0.201 15 K C 0.237 176.863 176.600 0.043 0.000 1.046 15 K CA 1.333 57.643 56.287 0.038 0.000 0.945 15 K CB -0.164 32.354 32.500 0.030 0.000 0.750 15 K HN 0.442 nan 8.250 nan 0.000 0.464 16 D N -0.565 119.862 120.400 0.045 0.000 2.431 16 D HA 0.098 4.739 4.640 0.000 0.000 0.227 16 D C 0.189 176.523 176.300 0.056 0.000 1.030 16 D CA 0.445 54.473 54.000 0.047 0.000 0.897 16 D CB 0.398 41.222 40.800 0.040 0.000 1.058 16 D HN 0.092 nan 8.370 nan 0.000 0.500 17 N N -0.351 118.387 118.700 0.063 0.000 2.380 17 N HA 0.381 5.121 4.740 0.000 0.000 0.290 17 N C -0.619 174.950 175.510 0.099 0.000 1.236 17 N CA -0.429 52.666 53.050 0.075 0.000 0.780 17 N CB 3.438 41.965 38.487 0.066 0.000 1.438 17 N HN -0.329 nan 8.380 nan 0.000 0.491 18 V N 0.024 120.016 119.914 0.130 0.000 3.265 18 V HA 0.008 4.128 4.120 0.000 0.000 0.346 18 V C -0.372 175.869 176.094 0.245 0.000 1.447 18 V CA -0.361 62.059 62.300 0.199 0.000 1.179 18 V CB 0.278 32.263 31.823 0.269 0.000 1.103 18 V HN 0.645 nan 8.190 nan 0.000 0.530 19 D N 3.157 123.639 120.400 0.138 0.000 3.465 19 D HA -0.092 4.548 4.640 0.000 0.000 0.252 19 D C -0.047 176.351 176.300 0.164 0.000 1.399 19 D CA 0.798 54.847 54.000 0.083 0.000 0.946 19 D CB -0.220 40.625 40.800 0.075 0.000 1.183 19 D HN 0.491 nan 8.370 nan 0.000 0.622 20 F N 1.800 121.796 119.950 0.076 0.000 2.671 20 F HA 0.694 5.221 4.527 0.000 0.000 0.373 20 F C -0.359 175.475 175.800 0.056 0.000 1.122 20 F CA -1.408 56.634 58.000 0.070 0.000 1.082 20 F CB 0.901 39.929 39.000 0.046 0.000 1.399 20 F HN -0.013 nan 8.300 nan 0.000 0.509 21 I N 2.879 123.689 120.570 0.400 0.000 2.493 21 I HA 0.271 4.441 4.170 0.000 0.000 0.279 21 I C -0.948 175.328 176.117 0.264 0.000 1.045 21 I CA -0.441 60.929 61.300 0.117 0.000 1.106 21 I CB 1.445 39.430 38.000 -0.024 0.000 1.216 21 I HN 0.508 nan 8.210 nan 0.000 0.459 22 L N 5.596 127.024 121.223 0.342 0.000 2.490 22 L HA 0.185 4.525 4.340 0.000 0.000 0.274 22 L C 0.310 177.202 176.870 0.037 0.000 1.201 22 L CA 0.635 55.640 54.840 0.275 0.000 0.869 22 L CB 0.846 43.144 42.059 0.398 0.000 1.123 22 L HN 0.739 nan 8.230 nan 0.000 0.484 23 S N 1.818 117.529 115.700 0.018 0.000 2.556 23 S HA 0.322 4.792 4.470 0.000 0.000 0.271 23 S C -0.411 174.172 174.600 -0.028 0.000 1.135 23 S CA -1.049 57.101 58.200 -0.082 0.000 0.858 23 S CB 1.573 64.718 63.200 -0.091 0.000 1.114 23 S HN 0.691 nan 8.310 nan 0.000 0.468 24 N N -0.281 118.382 118.700 -0.061 0.000 2.642 24 N HA -0.154 4.586 4.740 0.000 0.000 0.269 24 N C -0.625 174.915 175.510 0.050 0.000 1.073 24 N CA 0.966 54.007 53.050 -0.015 0.000 0.748 24 N CB -1.471 37.008 38.487 -0.013 0.000 0.894 24 N HN 1.222 nan 8.380 nan 0.000 0.548 25 V N -1.453 118.533 119.914 0.121 0.000 3.120 25 V HA 0.532 4.652 4.120 0.000 0.000 0.303 25 V C -0.298 175.976 176.094 0.301 0.000 1.238 25 V CA -1.253 61.170 62.300 0.206 0.000 1.008 25 V CB 2.047 34.031 31.823 0.268 0.000 1.064 25 V HN 0.230 nan 8.190 nan 0.000 0.434 26 D N 1.792 122.304 120.400 0.187 0.000 2.389 26 D HA 0.312 4.952 4.640 0.000 0.000 0.247 26 D C 0.988 177.356 176.300 0.112 0.000 1.128 26 D CA -0.508 53.591 54.000 0.166 0.000 0.884 26 D CB 1.114 41.959 40.800 0.076 0.000 1.194 26 D HN 0.580 nan 8.370 nan 0.000 0.441 27 L N 3.020 124.328 121.223 0.143 0.000 2.064 27 L HA -0.302 4.038 4.340 0.000 0.000 0.216 27 L C 2.004 178.737 176.870 -0.229 0.000 1.077 27 L CA 2.371 57.040 54.840 -0.284 0.000 0.766 27 L CB -1.014 41.008 42.059 -0.062 0.000 0.890 27 L HN 0.561 nan 8.230 nan 0.000 0.435 28 A N -0.496 122.285 122.820 -0.066 0.000 1.894 28 A HA -0.398 3.922 4.320 0.000 0.000 0.220 28 A C 2.481 180.036 177.584 -0.049 0.000 1.237 28 A CA 3.105 55.120 52.037 -0.038 0.000 0.660 28 A CB -0.955 18.043 19.000 -0.004 0.000 0.835 28 A HN 0.675 nan 8.150 nan 0.000 0.461 29 M N -0.791 118.785 119.600 -0.040 0.000 2.086 29 M HA -0.079 4.401 4.480 0.000 0.000 0.261 29 M C 2.276 178.557 176.300 -0.031 0.000 1.067 29 M CA 1.851 57.141 55.300 -0.016 0.000 1.116 29 M CB -0.259 32.350 32.600 0.016 0.000 1.348 29 M HN 0.435 nan 8.290 nan 0.000 0.407 30 A N 0.373 123.106 122.820 -0.145 0.000 1.940 30 A HA -0.235 4.085 4.320 0.000 0.000 0.219 30 A C 1.787 179.417 177.584 0.075 0.000 1.176 30 A CA 2.292 54.217 52.037 -0.186 0.000 0.631 30 A CB -1.142 17.334 19.000 -0.874 0.000 0.814 30 A HN 0.702 nan 8.150 nan 0.000 0.446 31 N N -0.115 118.618 118.700 0.055 0.000 2.135 31 N HA -0.094 4.646 4.740 0.000 0.000 0.186 31 N C 1.839 177.368 175.510 0.032 0.000 1.027 31 N CA 1.800 54.893 53.050 0.072 0.000 0.849 31 N CB -0.281 38.169 38.487 -0.062 0.000 1.002 31 N HN 0.304 nan 8.380 nan 0.000 0.425 32 S N 0.289 115.995 115.700 0.010 0.000 2.387 32 S HA -0.150 4.320 4.470 0.000 0.000 0.230 32 S C 1.722 176.343 174.600 0.035 0.000 1.035 32 S CA 1.187 59.394 58.200 0.011 0.000 1.014 32 S CB -0.486 62.718 63.200 0.007 0.000 0.836 32 S HN 0.423 nan 8.310 nan 0.000 0.466 33 L N 2.399 123.659 121.223 0.061 0.000 2.023 33 L HA 0.066 4.407 4.340 0.000 0.000 0.205 33 L C 2.279 179.214 176.870 0.108 0.000 1.073 33 L CA 1.770 56.661 54.840 0.086 0.000 0.745 33 L CB -0.915 41.208 42.059 0.107 0.000 0.900 33 L HN 0.142 nan 8.230 nan 0.000 0.435 34 R N -0.167 120.422 120.500 0.149 0.000 2.153 34 R HA -0.247 4.093 4.340 0.000 0.000 0.252 34 R C 2.288 178.625 176.300 0.062 0.000 1.158 34 R CA 2.222 58.412 56.100 0.150 0.000 0.975 34 R CB -0.223 30.203 30.300 0.209 0.000 0.871 34 R HN 0.486 nan 8.270 nan 0.000 0.450 35 R N -0.242 120.274 120.500 0.027 0.000 2.057 35 R HA -0.049 4.292 4.340 0.000 0.000 0.229 35 R C 2.433 178.750 176.300 0.028 0.000 1.136 35 R CA 1.511 57.614 56.100 0.006 0.000 0.952 35 R CB -0.554 29.739 30.300 -0.011 0.000 0.848 35 R HN 0.073 nan 8.270 nan 0.000 0.430 36 V N 1.822 121.759 119.914 0.038 0.000 2.324 36 V HA -0.318 3.802 4.120 0.000 0.000 0.250 36 V C 2.426 178.554 176.094 0.057 0.000 1.060 36 V CA 2.002 64.328 62.300 0.044 0.000 1.042 36 V CB -0.530 31.321 31.823 0.046 0.000 0.650 36 V HN 0.309 nan 8.190 nan 0.000 0.450 37 M N -0.781 118.861 119.600 0.071 0.000 2.077 37 M HA -0.110 4.370 4.480 0.000 0.000 0.261 37 M C 2.199 178.542 176.300 0.073 0.000 1.070 37 M CA 2.038 57.386 55.300 0.080 0.000 1.125 37 M CB -0.435 32.227 32.600 0.102 0.000 1.339 37 M HN 0.233 nan 8.290 nan 0.000 0.409 38 I N -0.229 120.377 120.570 0.061 0.000 2.361 38 I HA -0.252 3.918 4.170 0.000 0.000 0.251 38 I C 2.426 178.577 176.117 0.057 0.000 1.133 38 I CA 1.216 62.547 61.300 0.052 0.000 1.413 38 I CB -0.540 37.478 38.000 0.031 0.000 1.073 38 I HN 0.289 nan 8.210 nan 0.000 0.424 39 A N 0.029 122.881 122.820 0.052 0.000 1.909 39 A HA 0.078 4.398 4.320 0.000 0.000 0.210 39 A C 1.789 179.411 177.584 0.063 0.000 1.273 39 A CA 0.431 52.498 52.037 0.050 0.000 0.654 39 A CB 0.036 19.054 19.000 0.029 0.000 0.945 39 A HN 0.311 nan 8.150 nan 0.000 0.471 40 E N -0.801 119.432 120.200 0.056 0.000 2.758 40 E HA 0.312 4.662 4.350 0.000 0.000 0.215 40 E C -1.036 175.598 176.600 0.057 0.000 0.985 40 E CA -0.231 56.198 56.400 0.048 0.000 1.102 40 E CB 0.675 30.392 29.700 0.028 0.000 1.042 40 E HN 0.482 nan 8.360 nan 0.000 0.480 41 I N 3.405 124.016 120.570 0.069 0.000 2.436 41 I HA 0.108 4.279 4.170 0.000 0.000 0.289 41 I C -2.225 173.939 176.117 0.077 0.000 1.083 41 I CA -1.935 59.407 61.300 0.069 0.000 1.372 41 I CB 0.588 38.631 38.000 0.071 0.000 1.408 41 I HN -0.185 nan 8.210 nan 0.000 0.516 42 P HA 0.278 nan 4.420 nan 0.000 0.272 42 P C -0.745 176.572 177.300 0.030 0.000 1.230 42 P CA -0.164 62.960 63.100 0.039 0.000 0.788 42 P CB 0.809 32.516 31.700 0.012 0.000 0.949 43 T N 0.186 114.751 114.554 0.018 0.000 2.843 43 T HA 0.345 4.695 4.350 0.000 0.000 0.337 43 T C -1.624 173.177 174.700 0.169 0.000 1.754 43 T CA -0.517 61.649 62.100 0.110 0.000 1.052 43 T CB 0.471 69.471 68.868 0.220 0.000 1.588 43 T HN 0.237 nan 8.240 nan 0.000 0.493 44 L N 2.080 123.414 121.223 0.185 0.000 2.309 44 L HA 0.928 5.268 4.340 0.000 0.000 0.282 44 L C -0.725 176.301 176.870 0.261 0.000 1.036 44 L CA 0.003 54.963 54.840 0.200 0.000 0.806 44 L CB 0.963 43.066 42.059 0.072 0.000 1.220 44 L HN 0.946 nan 8.230 nan 0.000 0.429 45 A N 5.095 128.105 122.820 0.316 0.000 2.555 45 A HA 0.482 4.802 4.320 0.000 0.000 0.297 45 A C -0.887 176.684 177.584 -0.021 0.000 1.060 45 A CA -0.627 51.431 52.037 0.036 0.000 0.710 45 A CB 0.529 19.335 19.000 -0.323 0.000 1.282 45 A HN 0.662 nan 8.150 nan 0.000 0.399 46 I N 1.893 122.400 120.570 -0.104 0.000 2.828 46 I HA -0.030 4.140 4.170 0.000 0.000 0.292 46 I C 0.674 176.696 176.117 -0.158 0.000 1.206 46 I CA 0.962 62.201 61.300 -0.101 0.000 1.420 46 I CB 0.450 38.383 38.000 -0.110 0.000 1.368 46 I HN 0.803 nan 8.210 nan 0.000 0.556 47 D N 3.208 123.568 120.400 -0.067 0.000 2.525 47 D HA 0.079 4.719 4.640 0.000 0.000 0.231 47 D C -0.138 176.146 176.300 -0.027 0.000 1.216 47 D CA 0.187 54.156 54.000 -0.051 0.000 0.813 47 D CB 0.684 41.604 40.800 0.200 0.000 1.108 47 D HN 0.390 nan 8.370 nan 0.000 0.524 48 S N 0.072 115.745 115.700 -0.045 0.000 2.614 48 S HA 0.591 5.061 4.470 0.000 0.000 0.275 48 S C -1.494 173.074 174.600 -0.052 0.000 1.161 48 S CA -0.537 57.639 58.200 -0.040 0.000 0.969 48 S CB 1.122 64.299 63.200 -0.038 0.000 1.059 48 S HN -0.133 nan 8.310 nan 0.000 0.482 49 V N 4.268 124.162 119.914 -0.034 0.000 2.495 49 V HA 0.564 4.684 4.120 0.000 0.000 0.298 49 V C -0.632 175.458 176.094 -0.008 0.000 1.031 49 V CA -0.733 61.552 62.300 -0.025 0.000 0.871 49 V CB 1.717 33.529 31.823 -0.019 0.000 0.988 49 V HN 0.909 nan 8.190 nan 0.000 0.432 50 E N 2.995 123.193 120.200 -0.004 0.000 2.114 50 E HA 0.479 4.830 4.350 0.000 0.000 0.266 50 E C -1.009 175.599 176.600 0.013 0.000 0.896 50 E CA -0.398 56.008 56.400 0.010 0.000 0.750 50 E CB 2.005 31.714 29.700 0.016 0.000 1.121 50 E HN 0.464 nan 8.360 nan 0.000 0.413 51 V N 4.125 124.048 119.914 0.016 0.000 2.348 51 V HA 0.056 4.176 4.120 0.000 0.000 0.270 51 V C 1.066 177.172 176.094 0.020 0.000 1.037 51 V CA -0.132 62.178 62.300 0.017 0.000 0.872 51 V CB 1.075 32.910 31.823 0.019 0.000 1.002 51 V HN 0.790 nan 8.190 nan 0.000 0.464 52 E N 2.795 123.008 120.200 0.021 0.000 2.045 52 E HA 0.052 4.402 4.350 0.000 0.000 0.190 52 E C 0.179 176.794 176.600 0.025 0.000 0.968 52 E CA 0.948 57.361 56.400 0.023 0.000 0.813 52 E CB 0.571 30.286 29.700 0.025 0.000 0.780 52 E HN 0.704 nan 8.360 nan 0.000 0.455 53 T N 0.724 115.295 114.554 0.029 0.000 2.893 53 T HA 0.376 4.726 4.350 0.000 0.000 0.293 53 T C -0.798 173.918 174.700 0.026 0.000 1.027 53 T CA -0.839 61.281 62.100 0.032 0.000 0.988 53 T CB 1.584 70.481 68.868 0.048 0.000 1.043 53 T HN 0.001 nan 8.240 nan 0.000 0.461 54 N N 1.022 119.733 118.700 0.017 0.000 2.793 54 N HA 0.174 4.915 4.740 0.000 0.000 0.251 54 N C -0.200 175.305 175.510 -0.008 0.000 1.308 54 N CA -0.502 52.550 53.050 0.004 0.000 0.781 54 N CB 0.760 39.249 38.487 0.003 0.000 1.439 54 N HN 0.490 nan 8.380 nan 0.000 0.562 55 T N -0.296 114.249 114.554 -0.015 0.000 3.163 55 T HA 0.095 4.445 4.350 0.000 0.000 0.252 55 T C 0.871 175.538 174.700 -0.056 0.000 1.056 55 T CA 0.010 62.093 62.100 -0.030 0.000 0.947 55 T CB -0.043 68.809 68.868 -0.027 0.000 1.016 55 T HN 0.457 nan 8.240 nan 0.000 0.554 56 T N 0.816 115.334 114.554 -0.060 0.000 2.701 56 T HA 0.173 4.523 4.350 0.000 0.000 0.303 56 T C 1.634 176.279 174.700 -0.092 0.000 1.030 56 T CA -0.327 61.724 62.100 -0.083 0.000 1.010 56 T CB 0.677 69.496 68.868 -0.082 0.000 1.007 56 T HN -0.074 nan 8.240 nan 0.000 0.532 57 V N 1.980 121.825 119.914 -0.115 0.000 2.719 57 V HA 0.108 4.228 4.120 0.000 0.000 0.252 57 V C 1.155 177.143 176.094 -0.176 0.000 1.065 57 V CA 1.067 63.289 62.300 -0.129 0.000 1.086 57 V CB -0.422 31.322 31.823 -0.131 0.000 0.700 57 V HN 0.550 nan 8.190 nan 0.000 0.467 58 L N 0.291 121.381 121.223 -0.221 0.000 2.436 58 L HA 0.467 4.807 4.340 0.000 0.000 0.265 58 L C 0.599 177.378 176.870 -0.152 0.000 1.168 58 L CA -0.178 54.469 54.840 -0.323 0.000 0.815 58 L CB 0.495 42.313 42.059 -0.402 0.000 1.109 58 L HN 0.173 nan 8.230 nan 0.000 0.462 59 A N 1.323 124.082 122.820 -0.101 0.000 2.332 59 A HA 0.125 4.445 4.320 0.000 0.000 0.258 59 A C 0.817 178.449 177.584 0.080 0.000 1.087 59 A CA -0.490 51.556 52.037 0.014 0.000 0.802 59 A CB 0.252 19.284 19.000 0.054 0.000 1.042 59 A HN 0.873 nan 8.150 nan 0.000 0.489 60 D N 0.864 121.300 120.400 0.059 0.000 2.103 60 D HA -0.209 4.431 4.640 0.000 0.000 0.190 60 D C 1.808 178.164 176.300 0.093 0.000 0.997 60 D CA 1.923 55.959 54.000 0.061 0.000 0.833 60 D CB -0.193 40.630 40.800 0.039 0.000 0.961 60 D HN 0.833 nan 8.370 nan 0.000 0.447 61 E N 0.828 121.084 120.200 0.092 0.000 2.204 61 E HA -0.182 4.168 4.350 0.000 0.000 0.194 61 E C 2.209 178.882 176.600 0.121 0.000 0.989 61 E CA 0.426 56.874 56.400 0.081 0.000 0.824 61 E CB -0.944 28.784 29.700 0.046 0.000 0.756 61 E HN 0.374 nan 8.360 nan 0.000 0.477 62 F N 1.568 121.525 119.950 0.013 0.000 2.026 62 F HA -0.159 4.368 4.527 0.000 0.000 0.296 62 F C 2.425 178.261 175.800 0.059 0.000 1.133 62 F CA 1.760 59.777 58.000 0.029 0.000 1.188 62 F CB -0.190 38.812 39.000 0.003 0.000 0.968 62 F HN -0.131 nan 8.300 nan 0.000 0.476 63 I N 0.565 121.372 120.570 0.394 0.000 2.087 63 I HA -0.435 3.735 4.170 0.000 0.000 0.240 63 I C 2.703 178.884 176.117 0.107 0.000 1.054 63 I CA 1.655 63.085 61.300 0.216 0.000 1.311 63 I CB -0.993 37.075 38.000 0.113 0.000 1.024 63 I HN 0.308 nan 8.210 nan 0.000 0.402 64 A N -0.134 122.734 122.820 0.081 0.000 1.917 64 A HA -0.364 3.956 4.320 0.000 0.000 0.219 64 A C 2.176 179.755 177.584 -0.009 0.000 1.182 64 A CA 2.524 54.575 52.037 0.023 0.000 0.633 64 A CB -1.171 17.844 19.000 0.025 0.000 0.819 64 A HN 0.654 nan 8.150 nan 0.000 0.448 65 H N 0.124 119.139 119.070 -0.091 0.000 2.290 65 H HA -0.140 4.416 4.556 0.000 0.000 0.298 65 H C 2.219 177.454 175.328 -0.154 0.000 1.087 65 H CA 2.361 58.319 56.048 -0.151 0.000 1.291 65 H CB -0.188 29.453 29.762 -0.201 0.000 1.369 65 H HN 0.520 nan 8.280 nan 0.000 0.492 66 R N 0.076 120.437 120.500 -0.232 0.000 2.073 66 R HA -0.080 4.260 4.340 0.000 0.000 0.234 66 R C 2.689 178.867 176.300 -0.204 0.000 1.134 66 R CA 1.495 57.444 56.100 -0.252 0.000 0.952 66 R CB -0.623 29.648 30.300 -0.048 0.000 0.850 66 R HN 0.290 nan 8.270 nan 0.000 0.433 67 L N 0.638 121.784 121.223 -0.128 0.000 1.991 67 L HA -0.223 4.117 4.340 0.000 0.000 0.221 67 L C 2.709 179.472 176.870 -0.178 0.000 1.079 67 L CA 1.827 56.599 54.840 -0.112 0.000 0.778 67 L CB -1.157 40.856 42.059 -0.075 0.000 0.893 67 L HN 0.428 nan 8.230 nan 0.000 0.437 68 G N -0.516 108.134 108.800 -0.249 0.000 2.499 68 G HA2 -0.227 3.733 3.960 0.000 0.000 0.221 68 G HA3 -0.227 3.733 3.960 0.000 0.000 0.221 68 G C 1.537 176.213 174.900 -0.374 0.000 1.109 68 G CA 0.751 45.641 45.100 -0.351 0.000 0.749 68 G HN 0.277 nan 8.290 nan 0.000 0.568 69 L N 0.055 121.072 121.223 -0.343 0.000 2.509 69 L HA 0.334 4.674 4.340 0.000 0.000 0.222 69 L C 0.716 177.484 176.870 -0.170 0.000 1.123 69 L CA -0.226 54.444 54.840 -0.284 0.000 0.856 69 L CB 0.125 41.987 42.059 -0.329 0.000 0.985 69 L HN 0.076 nan 8.230 nan 0.000 0.456 70 I N 2.247 122.733 120.570 -0.140 0.000 2.505 70 I HA 0.056 4.226 4.170 0.000 0.000 0.287 70 I C -1.872 174.208 176.117 -0.061 0.000 1.104 70 I CA -1.650 59.605 61.300 -0.073 0.000 1.387 70 I CB 0.097 38.067 38.000 -0.050 0.000 1.404 70 I HN -0.107 nan 8.210 nan 0.000 0.528 71 P HA 0.284 nan 4.420 nan 0.000 0.275 71 P C -0.781 176.523 177.300 0.008 0.000 1.228 71 P CA -0.103 62.989 63.100 -0.012 0.000 0.786 71 P CB 0.940 32.645 31.700 0.008 0.000 0.927 72 L N 0.761 121.995 121.223 0.018 0.000 2.279 72 L HA 0.456 4.796 4.340 0.000 0.000 0.262 72 L C 0.474 177.372 176.870 0.046 0.000 1.019 72 L CA -1.356 53.502 54.840 0.030 0.000 0.823 72 L CB 1.311 43.377 42.059 0.012 0.000 1.358 72 L HN 0.244 nan 8.230 nan 0.000 0.432 73 Q N 0.377 120.208 119.800 0.052 0.000 2.289 73 Q HA 0.143 4.483 4.340 0.000 0.000 0.273 73 Q C -0.293 175.733 176.000 0.042 0.000 1.029 73 Q CA 0.424 56.268 55.803 0.069 0.000 0.896 73 Q CB 0.934 29.753 28.738 0.136 0.000 1.182 73 Q HN 0.604 nan 8.270 nan 0.000 0.385 74 S N 3.710 119.438 115.700 0.047 0.000 2.937 74 S HA 0.052 4.522 4.470 0.000 0.000 0.252 74 S C 0.798 175.414 174.600 0.028 0.000 1.022 74 S CA -0.244 57.977 58.200 0.034 0.000 1.079 74 S CB -0.006 63.223 63.200 0.049 0.000 1.035 74 S HN 0.751 nan 8.310 nan 0.000 0.594 75 M N 2.709 122.332 119.600 0.037 0.000 2.110 75 M HA -0.118 4.363 4.480 0.000 0.000 0.257 75 M C -0.001 176.309 176.300 0.017 0.000 1.071 75 M CA 1.947 57.267 55.300 0.032 0.000 1.096 75 M CB -0.232 32.393 32.600 0.043 0.000 1.300 75 M HN -0.056 nan 8.290 nan 0.000 0.411 76 D N 0.021 120.430 120.400 0.014 0.000 2.889 76 D HA 0.117 4.757 4.640 0.000 0.000 0.243 76 D C 1.149 177.435 176.300 -0.023 0.000 1.270 76 D CA 0.033 54.033 54.000 -0.000 0.000 0.838 76 D CB -0.124 40.681 40.800 0.008 0.000 1.040 76 D HN 0.266 nan 8.370 nan 0.000 0.480 77 I N 0.734 121.285 120.570 -0.031 0.000 2.546 77 I HA -0.123 4.047 4.170 0.000 0.000 0.255 77 I C 1.717 177.771 176.117 -0.106 0.000 1.163 77 I CA 0.979 62.238 61.300 -0.068 0.000 1.457 77 I CB -0.179 37.785 38.000 -0.060 0.000 1.092 77 I HN 0.069 nan 8.210 nan 0.000 0.434 78 E N -0.080 120.076 120.200 -0.074 0.000 2.153 78 E HA -0.231 4.119 4.350 0.000 0.000 0.194 78 E C 1.421 177.979 176.600 -0.070 0.000 0.988 78 E CA 0.734 57.089 56.400 -0.076 0.000 0.811 78 E CB -0.125 29.552 29.700 -0.038 0.000 0.746 78 E HN 0.519 nan 8.360 nan 0.000 0.466 79 Q N 0.266 120.035 119.800 -0.052 0.000 2.344 79 Q HA 0.133 4.473 4.340 0.000 0.000 0.212 79 Q C -0.849 175.119 176.000 -0.052 0.000 0.943 79 Q CA 0.070 55.850 55.803 -0.039 0.000 0.955 79 Q CB 0.228 28.954 28.738 -0.021 0.000 1.000 79 Q HN 0.036 nan 8.270 nan 0.000 0.488 80 L N -0.275 120.893 121.223 -0.092 0.000 2.422 80 L HA 0.367 4.707 4.340 0.000 0.000 0.264 80 L C -1.078 175.685 176.870 -0.179 0.000 0.984 80 L CA -0.492 54.283 54.840 -0.109 0.000 0.819 80 L CB 2.111 44.103 42.059 -0.112 0.000 1.330 80 L HN -0.091 nan 8.230 nan 0.000 0.410 81 E N 2.679 122.798 120.200 -0.134 0.000 2.242 81 E HA 0.250 4.601 4.350 0.000 0.000 0.275 81 E C -1.365 175.136 176.600 -0.166 0.000 1.002 81 E CA -0.749 55.564 56.400 -0.145 0.000 0.841 81 E CB 1.132 30.811 29.700 -0.035 0.000 1.109 81 E HN 0.436 nan 8.360 nan 0.000 0.394 82 Y N 1.282 121.534 120.300 -0.079 0.000 2.632 82 Y HA -0.126 4.424 4.550 0.000 0.000 0.329 82 Y C 1.916 177.766 175.900 -0.082 0.000 1.174 82 Y CA 0.356 58.394 58.100 -0.103 0.000 1.469 82 Y CB 0.335 38.714 38.460 -0.134 0.000 1.242 82 Y HN 0.577 nan 8.280 nan 0.000 0.540 83 S N 2.534 118.283 115.700 0.082 0.000 2.390 83 S HA -0.366 4.105 4.470 0.000 0.000 0.234 83 S C 2.150 176.760 174.600 0.016 0.000 1.063 83 S CA 2.286 60.517 58.200 0.052 0.000 1.108 83 S CB -0.291 62.949 63.200 0.067 0.000 0.975 83 S HN 0.833 nan 8.310 nan 0.000 0.442 84 R N 0.923 121.429 120.500 0.010 0.000 2.170 84 R HA -0.100 4.240 4.340 0.000 0.000 0.242 84 R C 1.009 177.245 176.300 -0.108 0.000 1.145 84 R CA 1.978 58.049 56.100 -0.048 0.000 0.984 84 R CB -0.417 29.840 30.300 -0.071 0.000 0.869 84 R HN 0.298 nan 8.270 nan 0.000 0.455 85 D N 0.166 120.510 120.400 -0.093 0.000 2.379 85 D HA 0.019 4.659 4.640 0.000 0.000 0.218 85 D C 0.194 176.292 176.300 -0.338 0.000 1.006 85 D CA 0.141 54.018 54.000 -0.205 0.000 0.893 85 D CB -0.171 40.578 40.800 -0.085 0.000 1.019 85 D HN 0.239 nan 8.370 nan 0.000 0.503 86 C N 1.389 120.596 119.300 -0.155 0.000 2.590 86 C HA 0.005 4.465 4.460 0.000 0.000 0.411 86 C C 1.443 176.359 174.990 -0.123 0.000 1.420 86 C CA -0.314 58.651 59.018 -0.088 0.000 1.643 86 C CB -1.494 26.247 27.740 0.002 0.000 2.528 86 C HN 0.197 nan 8.230 nan 0.000 0.606 87 F N 4.968 124.927 119.950 0.015 0.000 2.805 87 F HA 0.073 4.600 4.527 0.000 0.000 0.301 87 F C 2.150 177.952 175.800 0.005 0.000 1.196 87 F CA 0.330 58.335 58.000 0.009 0.000 1.439 87 F CB -0.718 38.285 39.000 0.006 0.000 1.117 87 F HN 0.888 nan 8.300 nan 0.000 0.581 88 C N -0.244 119.133 119.300 0.128 0.000 1.616 88 C HA 0.188 4.649 4.460 0.000 0.000 0.207 88 C C 0.726 175.744 174.990 0.047 0.000 3.063 88 C CA -0.311 58.753 59.018 0.076 0.000 1.772 88 C CB -0.310 27.454 27.740 0.039 0.000 2.018 88 C HN 0.501 nan 8.230 nan 0.000 0.303 89 E N 0.012 120.218 120.200 0.011 0.000 2.649 89 E HA 0.281 4.631 4.350 0.000 0.000 0.310 89 E C -0.801 175.790 176.600 -0.014 0.000 1.036 89 E CA 0.029 56.431 56.400 0.004 0.000 0.772 89 E CB 0.664 30.364 29.700 -0.000 0.000 1.513 89 E HN 0.791 nan 8.360 nan 0.000 0.384 90 D N 1.637 122.048 120.400 0.020 0.000 4.258 90 D HA -0.181 4.459 4.640 0.000 0.000 0.175 90 D C -0.847 175.531 176.300 0.131 0.000 0.839 90 D CA 2.107 56.147 54.000 0.067 0.000 2.052 90 D CB -1.141 39.683 40.800 0.041 0.000 1.122 90 D HN 0.807 nan 8.370 nan 0.000 0.477 91 H N -0.138 118.946 119.070 0.023 0.000 3.046 91 H HA 0.628 5.184 4.556 0.000 0.000 0.363 91 H C -0.305 175.035 175.328 0.020 0.000 1.203 91 H CA -0.148 55.913 56.048 0.022 0.000 1.169 91 H CB 1.343 31.120 29.762 0.024 0.000 1.851 91 H HN 0.781 nan 8.280 nan 0.000 0.546 92 C N 0.821 120.168 119.300 0.078 0.000 3.321 92 C HA 0.301 4.761 4.460 0.000 0.000 0.329 92 C C 0.753 175.786 174.990 0.072 0.000 1.394 92 C CA -0.560 58.476 59.018 0.030 0.000 1.291 92 C CB 1.146 28.887 27.740 0.002 0.000 1.606 92 C HN 0.900 nan 8.230 nan 0.000 0.463 93 D N 0.234 120.664 120.400 0.050 0.000 2.311 93 D HA -0.097 4.543 4.640 0.000 0.000 0.212 93 D C 1.759 178.076 176.300 0.028 0.000 0.972 93 D CA 1.298 55.322 54.000 0.040 0.000 0.887 93 D CB 0.048 40.864 40.800 0.028 0.000 0.915 93 D HN 0.602 nan 8.370 nan 0.000 0.497 94 K N -0.362 120.056 120.400 0.030 0.000 2.097 94 K HA -0.059 4.261 4.320 0.000 0.000 0.205 94 K C 1.606 178.213 176.600 0.011 0.000 1.050 94 K CA 1.294 57.595 56.287 0.023 0.000 0.938 94 K CB 0.129 32.651 32.500 0.037 0.000 0.718 94 K HN 0.419 nan 8.250 nan 0.000 0.442 95 C N -1.531 117.783 119.300 0.024 0.000 3.491 95 C HA 0.344 4.804 4.460 0.000 0.000 0.298 95 C C 0.287 175.290 174.990 0.022 0.000 1.424 95 C CA -0.535 58.489 59.018 0.010 0.000 1.772 95 C CB -0.372 27.384 27.740 0.027 0.000 2.447 95 C HN 0.138 nan 8.230 nan 0.000 0.670 96 S N 0.287 116.014 115.700 0.045 0.000 2.603 96 S HA 0.699 5.169 4.470 0.000 0.000 0.274 96 S C -1.140 173.481 174.600 0.035 0.000 1.168 96 S CA -0.317 57.914 58.200 0.050 0.000 0.963 96 S CB 1.313 64.578 63.200 0.108 0.000 1.078 96 S HN 0.317 nan 8.310 nan 0.000 0.477 97 V N 2.683 122.597 119.914 -0.001 0.000 2.644 97 V HA 0.571 4.691 4.120 0.000 0.000 0.295 97 V C -0.280 175.798 176.094 -0.026 0.000 1.053 97 V CA -0.596 61.693 62.300 -0.019 0.000 0.987 97 V CB 1.604 33.396 31.823 -0.051 0.000 1.006 97 V HN 0.820 nan 8.190 nan 0.000 0.472 98 V N 5.850 125.756 119.914 -0.015 0.000 2.349 98 V HA 0.398 4.519 4.120 0.000 0.000 0.284 98 V C -0.325 175.760 176.094 -0.014 0.000 1.014 98 V CA -0.385 61.901 62.300 -0.023 0.000 0.826 98 V CB 1.269 33.104 31.823 0.020 0.000 1.009 98 V HN 0.588 nan 8.190 nan 0.000 0.431 99 L N 3.971 125.180 121.223 -0.024 0.000 2.416 99 L HA 0.704 5.044 4.340 0.000 0.000 0.262 99 L C 0.602 177.472 176.870 -0.001 0.000 1.093 99 L CA 0.490 55.324 54.840 -0.010 0.000 0.801 99 L CB 1.629 43.680 42.059 -0.014 0.000 1.191 99 L HN 0.567 nan 8.230 nan 0.000 0.459 100 T N 1.983 116.543 114.554 0.011 0.000 2.876 100 T HA 0.588 4.938 4.350 0.000 0.000 0.289 100 T C -1.463 173.250 174.700 0.022 0.000 1.014 100 T CA -0.352 61.757 62.100 0.016 0.000 0.986 100 T CB 1.665 70.546 68.868 0.022 0.000 1.021 100 T HN 0.250 nan 8.240 nan 0.000 0.458 101 L N 3.494 124.730 121.223 0.022 0.000 2.345 101 L HA 0.529 4.869 4.340 0.000 0.000 0.274 101 L C -0.822 176.069 176.870 0.034 0.000 0.999 101 L CA -0.264 54.593 54.840 0.028 0.000 0.849 101 L CB 1.184 43.255 42.059 0.021 0.000 1.220 101 L HN 0.619 nan 8.230 nan 0.000 0.422 102 Q N 3.535 123.361 119.800 0.043 0.000 2.331 102 Q HA 0.898 5.238 4.340 0.000 0.000 0.267 102 Q C -1.071 174.971 176.000 0.069 0.000 1.006 102 Q CA -0.522 55.314 55.803 0.054 0.000 0.818 102 Q CB 2.260 31.028 28.738 0.049 0.000 1.276 102 Q HN 0.793 nan 8.270 nan 0.000 0.450 103 A N 2.699 125.571 122.820 0.086 0.000 2.488 103 A HA 0.700 5.020 4.320 0.000 0.000 0.295 103 A C -2.059 175.620 177.584 0.158 0.000 1.045 103 A CA -0.494 51.605 52.037 0.103 0.000 0.703 103 A CB 0.939 19.973 19.000 0.058 0.000 1.271 103 A HN 0.651 nan 8.150 nan 0.000 0.400 104 F N 1.902 121.857 119.950 0.008 0.000 2.520 104 F HA 0.631 5.158 4.527 0.000 0.000 0.322 104 F C 0.781 176.583 175.800 0.005 0.000 1.103 104 F CA -0.220 57.783 58.000 0.004 0.000 0.926 104 F CB 1.975 40.978 39.000 0.006 0.000 1.154 104 F HN 0.755 nan 8.300 nan 0.000 0.453 105 G N 4.316 112.758 108.800 -0.597 0.000 2.661 105 G HA2 0.107 4.067 3.960 0.000 0.000 0.292 105 G HA3 0.107 4.067 3.960 0.000 0.000 0.292 105 G C 0.387 175.081 174.900 -0.344 0.000 0.781 105 G CA 0.003 44.854 45.100 -0.414 0.000 1.860 105 G HN 0.793 nan 8.290 nan 0.000 0.512 106 E N 1.820 122.045 120.200 0.042 0.000 2.030 106 E HA -0.024 4.326 4.350 0.000 0.000 0.189 106 E C 2.066 178.731 176.600 0.108 0.000 0.974 106 E CA 0.746 57.288 56.400 0.238 0.000 0.807 106 E CB -0.022 29.826 29.700 0.247 0.000 0.771 106 E HN 0.491 nan 8.360 nan 0.000 0.451 107 S N 0.534 116.269 115.700 0.058 0.000 2.579 107 S HA 0.066 4.536 4.470 0.000 0.000 0.275 107 S C 0.781 175.385 174.600 0.005 0.000 1.345 107 S CA -0.246 57.974 58.200 0.034 0.000 1.031 107 S CB 0.948 64.165 63.200 0.029 0.000 0.892 107 S HN 0.220 nan 8.310 nan 0.000 0.529 108 E N 0.966 121.170 120.200 0.007 0.000 2.347 108 E HA -0.045 4.305 4.350 0.000 0.000 0.196 108 E C 0.792 177.384 176.600 -0.012 0.000 1.008 108 E CA 0.689 57.085 56.400 -0.006 0.000 0.852 108 E CB -0.130 29.570 29.700 0.001 0.000 0.783 108 E HN 0.797 nan 8.360 nan 0.000 0.505 109 S N 0.563 116.260 115.700 -0.005 0.000 2.608 109 S HA 0.107 4.577 4.470 0.000 0.000 0.261 109 S C 0.358 174.949 174.600 -0.015 0.000 1.314 109 S CA -0.723 57.474 58.200 -0.006 0.000 0.992 109 S CB 1.144 64.347 63.200 0.005 0.000 0.935 109 S HN -0.150 nan 8.310 nan 0.000 0.564 110 T N 2.652 117.198 114.554 -0.014 0.000 2.738 110 T HA 0.232 4.582 4.350 0.000 0.000 0.293 110 T C -0.049 174.642 174.700 -0.014 0.000 0.913 110 T CA -0.085 61.999 62.100 -0.026 0.000 1.103 110 T CB -0.273 68.580 68.868 -0.026 0.000 0.880 110 T HN 0.666 nan 8.240 nan 0.000 0.526 111 T N 6.183 120.719 114.554 -0.030 0.000 2.751 111 T HA 0.111 4.461 4.350 0.000 0.000 0.290 111 T C 0.822 175.508 174.700 -0.023 0.000 0.919 111 T CA -0.298 61.797 62.100 -0.008 0.000 1.136 111 T CB -0.067 68.787 68.868 -0.024 0.000 0.875 111 T HN 0.489 nan 8.240 nan 0.000 0.532 112 N N 1.905 120.615 118.700 0.017 0.000 2.483 112 N HA 0.443 5.183 4.740 0.000 0.000 0.269 112 N C -0.764 174.642 175.510 -0.173 0.000 1.209 112 N CA -0.487 52.503 53.050 -0.099 0.000 0.969 112 N CB 1.227 39.713 38.487 -0.002 0.000 1.173 112 N HN 0.240 nan 8.380 nan 0.000 0.475 113 V N 1.956 121.575 119.914 -0.492 0.000 2.709 113 V HA 0.458 4.578 4.120 0.000 0.000 0.308 113 V C -1.341 174.430 176.094 -0.539 0.000 1.062 113 V CA -0.603 61.520 62.300 -0.296 0.000 0.901 113 V CB 1.223 32.964 31.823 -0.137 0.000 1.003 113 V HN 0.564 nan 8.190 nan 0.000 0.425 114 Y N 0.684 120.990 120.300 0.011 0.000 2.609 114 Y HA 0.336 4.886 4.550 0.000 0.000 0.342 114 Y C 1.443 177.349 175.900 0.010 0.000 1.058 114 Y CA -0.538 57.568 58.100 0.010 0.000 1.055 114 Y CB 2.005 40.471 38.460 0.010 0.000 1.292 114 Y HN 0.597 nan 8.280 nan 0.000 0.476 115 S N -0.124 115.684 115.700 0.180 0.000 2.419 115 S HA -0.274 4.196 4.470 0.000 0.000 0.235 115 S C 1.750 176.411 174.600 0.101 0.000 1.019 115 S CA 1.622 59.883 58.200 0.101 0.000 0.982 115 S CB -0.369 62.877 63.200 0.076 0.000 0.789 115 S HN 0.811 nan 8.310 nan 0.000 0.490 116 K N 1.948 122.424 120.400 0.127 0.000 2.103 116 K HA -0.211 4.109 4.320 0.000 0.000 0.207 116 K C 0.657 177.306 176.600 0.082 0.000 1.048 116 K CA 1.954 58.288 56.287 0.079 0.000 0.930 116 K CB -0.509 32.011 32.500 0.033 0.000 0.716 116 K HN 0.240 nan 8.250 nan 0.000 0.444 117 D N 1.015 121.482 120.400 0.112 0.000 2.378 117 D HA 0.022 4.662 4.640 0.000 0.000 0.227 117 D C 0.406 176.745 176.300 0.066 0.000 1.012 117 D CA 0.435 54.489 54.000 0.090 0.000 0.905 117 D CB -0.105 40.759 40.800 0.108 0.000 0.895 117 D HN 0.225 nan 8.370 nan 0.000 0.532 118 L N 0.892 122.152 121.223 0.062 0.000 2.367 118 L HA 0.183 4.523 4.340 0.000 0.000 0.275 118 L C -0.218 176.680 176.870 0.048 0.000 1.129 118 L CA -0.280 54.587 54.840 0.045 0.000 0.839 118 L CB 1.169 43.250 42.059 0.036 0.000 1.133 118 L HN -0.260 nan 8.230 nan 0.000 0.453 119 V N 4.963 124.901 119.914 0.039 0.000 2.483 119 V HA 0.344 4.464 4.120 0.000 0.000 0.297 119 V C 0.172 176.285 176.094 0.031 0.000 1.027 119 V CA -0.656 61.669 62.300 0.043 0.000 0.855 119 V CB 1.752 33.598 31.823 0.040 0.000 0.995 119 V HN 0.490 nan 8.190 nan 0.000 0.424 120 I N 4.226 124.816 120.570 0.034 0.000 2.662 120 I HA 0.044 4.214 4.170 0.000 0.000 0.285 120 I C 0.775 176.905 176.117 0.021 0.000 1.161 120 I CA 0.450 61.757 61.300 0.012 0.000 1.415 120 I CB 0.984 38.978 38.000 -0.010 0.000 1.385 120 I HN 0.410 nan 8.210 nan 0.000 0.552 121 V N 4.985 124.910 119.914 0.018 0.000 3.319 121 V HA 0.068 4.188 4.120 0.000 0.000 0.317 121 V C 0.538 176.649 176.094 0.029 0.000 1.411 121 V CA 0.119 62.434 62.300 0.025 0.000 1.112 121 V CB -0.243 31.596 31.823 0.027 0.000 1.031 121 V HN 0.861 nan 8.190 nan 0.000 0.448 122 S N -0.213 115.501 115.700 0.024 0.000 2.600 122 S HA 0.537 5.007 4.470 0.000 0.000 0.300 122 S C -0.510 174.102 174.600 0.019 0.000 1.087 122 S CA -0.704 57.514 58.200 0.028 0.000 0.965 122 S CB 1.907 65.130 63.200 0.037 0.000 1.089 122 S HN 0.274 nan 8.310 nan 0.000 0.496 123 N N 1.138 119.851 118.700 0.021 0.000 2.420 123 N HA 0.156 4.896 4.740 0.000 0.000 0.262 123 N C 0.574 176.090 175.510 0.011 0.000 1.144 123 N CA -0.330 52.730 53.050 0.018 0.000 0.952 123 N CB -0.081 38.417 38.487 0.018 0.000 1.081 123 N HN 0.716 nan 8.380 nan 0.000 0.480 124 L N 3.315 124.543 121.223 0.007 0.000 2.465 124 L HA -0.024 4.316 4.340 0.000 0.000 0.224 124 L C 0.663 177.537 176.870 0.006 0.000 1.145 124 L CA 0.220 55.057 54.840 -0.006 0.000 0.834 124 L CB -0.590 41.462 42.059 -0.012 0.000 0.944 124 L HN 0.799 nan 8.230 nan 0.000 0.451 125 M N -0.420 119.188 119.600 0.015 0.000 2.206 125 M HA -0.258 4.222 4.480 0.000 0.000 0.197 125 M C 1.015 177.326 176.300 0.019 0.000 0.375 125 M CA 0.603 55.912 55.300 0.016 0.000 0.410 125 M CB -2.772 29.835 32.600 0.012 0.000 1.204 125 M HN 0.361 nan 8.290 nan 0.000 0.932 126 G N -0.115 108.703 108.800 0.030 0.000 2.245 126 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 126 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 126 G C 0.158 175.084 174.900 0.042 0.000 0.985 126 G CA 0.700 45.822 45.100 0.037 0.000 0.625 126 G HN 0.802 nan 8.290 nan 0.000 0.536 127 R N 0.333 120.852 120.500 0.031 0.000 2.298 127 R HA 0.487 4.827 4.340 0.000 0.000 0.310 127 R C -0.026 176.302 176.300 0.047 0.000 1.068 127 R CA -0.625 55.492 56.100 0.028 0.000 0.957 127 R CB 0.454 30.758 30.300 0.006 0.000 1.003 127 R HN 0.095 nan 8.270 nan 0.000 0.454 128 N N 3.695 122.441 118.700 0.076 0.000 2.412 128 N HA 0.077 4.817 4.740 0.000 0.000 0.279 128 N C -1.001 174.554 175.510 0.074 0.000 1.287 128 N CA 0.480 53.613 53.050 0.138 0.000 0.948 128 N CB 0.103 38.660 38.487 0.118 0.000 1.255 128 N HN 0.619 nan 8.380 nan 0.000 0.485 129 I N 0.761 121.316 120.570 -0.025 0.000 2.785 129 I HA 0.260 4.430 4.170 0.000 0.000 0.293 129 I C 0.780 176.711 176.117 -0.309 0.000 1.446 129 I CA -0.599 60.637 61.300 -0.107 0.000 1.028 129 I CB 1.904 39.857 38.000 -0.079 0.000 1.349 129 I HN 0.574 nan 8.210 nan 0.000 0.438 130 G N 3.605 112.305 108.800 -0.168 0.000 2.189 130 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 130 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 130 G C 0.227 175.023 174.900 -0.174 0.000 0.975 130 G CA 0.034 45.036 45.100 -0.163 0.000 0.644 130 G HN 0.682 nan 8.290 nan 0.000 0.537 131 H N 1.227 120.306 119.070 0.015 0.000 2.955 131 H HA 0.271 4.827 4.556 0.000 0.000 0.290 131 H C -2.196 173.141 175.328 0.014 0.000 1.047 131 H CA -1.578 54.479 56.048 0.014 0.000 1.484 131 H CB 0.536 30.306 29.762 0.013 0.000 1.501 131 H HN 0.108 nan 8.280 nan 0.000 0.521 132 P HA -0.120 nan 4.420 nan 0.000 0.253 132 P C 0.185 177.532 177.300 0.078 0.000 1.159 132 P CA 0.226 63.370 63.100 0.074 0.000 0.779 132 P CB 0.063 31.804 31.700 0.067 0.000 0.745 133 I N 5.588 126.195 120.570 0.062 0.000 2.587 133 I HA 0.022 4.192 4.170 0.000 0.000 0.284 133 I C 0.967 177.109 176.117 0.041 0.000 1.134 133 I CA 0.106 61.438 61.300 0.052 0.000 1.410 133 I CB -0.745 37.282 38.000 0.045 0.000 1.392 133 I HN 0.282 nan 8.210 nan 0.000 0.545 134 I N 6.935 127.524 120.570 0.032 0.000 2.382 134 I HA 0.231 4.401 4.170 0.000 0.000 0.286 134 I C 0.944 177.071 176.117 0.015 0.000 1.002 134 I CA -0.135 61.178 61.300 0.022 0.000 1.135 134 I CB 1.343 39.349 38.000 0.010 0.000 1.288 134 I HN 0.552 nan 8.210 nan 0.000 0.448 135 Q N 2.792 122.602 119.800 0.018 0.000 2.246 135 Q HA 0.043 4.383 4.340 0.000 0.000 0.222 135 Q C 0.004 176.010 176.000 0.010 0.000 0.851 135 Q CA -0.170 55.642 55.803 0.015 0.000 0.945 135 Q CB 0.736 29.487 28.738 0.021 0.000 1.122 135 Q HN 0.727 nan 8.270 nan 0.000 0.508 136 D N 0.023 120.427 120.400 0.007 0.000 2.358 136 D HA 0.009 4.649 4.640 0.000 0.000 0.244 136 D C 0.071 176.364 176.300 -0.011 0.000 1.163 136 D CA -0.141 53.859 54.000 0.001 0.000 0.945 136 D CB 1.074 41.876 40.800 0.003 0.000 1.152 136 D HN -0.244 nan 8.370 nan 0.000 0.451 137 K N -0.124 120.268 120.400 -0.012 0.000 2.469 137 K HA 0.174 4.494 4.320 0.000 0.000 0.201 137 K C 0.028 176.611 176.600 -0.028 0.000 1.028 137 K CA 0.153 56.431 56.287 -0.015 0.000 1.170 137 K CB 0.316 32.811 32.500 -0.008 0.000 0.874 137 K HN 0.447 nan 8.250 nan 0.000 0.507 138 E N -0.490 119.682 120.200 -0.046 0.000 3.067 138 E HA 0.133 4.483 4.350 0.000 0.000 0.188 138 E C 0.123 176.660 176.600 -0.104 0.000 0.964 138 E CA -0.094 56.264 56.400 -0.070 0.000 1.286 138 E CB 1.076 30.730 29.700 -0.076 0.000 1.051 138 E HN 0.273 nan 8.360 nan 0.000 0.465 139 G N 1.794 110.545 108.800 -0.082 0.000 2.180 139 G HA2 -0.345 3.616 3.960 0.000 0.000 0.263 139 G HA3 -0.345 3.616 3.960 0.000 0.000 0.263 139 G C 0.870 175.696 174.900 -0.123 0.000 0.989 139 G CA 0.888 45.939 45.100 -0.082 0.000 0.692 139 G HN 0.248 nan 8.290 nan 0.000 0.526 140 N N 0.705 119.289 118.700 -0.194 0.000 2.278 140 N HA 0.282 5.022 4.740 0.000 0.000 0.181 140 N C 1.899 177.381 175.510 -0.047 0.000 1.023 140 N CA 2.095 54.935 53.050 -0.350 0.000 0.862 140 N CB -0.387 37.636 38.487 -0.772 0.000 1.003 140 N HN 1.576 nan 8.380 nan 0.000 0.431 141 G N 0.548 109.358 108.800 0.016 0.000 2.562 141 G HA2 -0.293 3.668 3.960 0.000 0.000 0.250 141 G HA3 -0.293 3.668 3.960 0.000 0.000 0.250 141 G C -0.346 174.654 174.900 0.167 0.000 1.269 141 G CA -0.073 45.076 45.100 0.082 0.000 0.919 141 G HN 0.141 nan 8.290 nan 0.000 0.574 142 V N 1.066 121.057 119.914 0.128 0.000 2.655 142 V HA 0.324 4.444 4.120 0.000 0.000 0.300 142 V C 1.056 177.224 176.094 0.123 0.000 1.044 142 V CA 0.349 62.711 62.300 0.103 0.000 1.095 142 V CB 1.306 33.152 31.823 0.039 0.000 0.952 142 V HN 1.006 nan 8.190 nan 0.000 0.485 143 L N 6.623 127.881 121.223 0.058 0.000 2.385 143 L HA 0.323 4.663 4.340 0.000 0.000 0.285 143 L C 0.679 177.468 176.870 -0.135 0.000 1.125 143 L CA 0.598 55.356 54.840 -0.137 0.000 0.890 143 L CB -0.465 41.539 42.059 -0.092 0.000 1.251 143 L HN 0.575 nan 8.230 nan 0.000 0.445 144 I N 2.838 123.311 120.570 -0.162 0.000 2.141 144 I HA -0.116 4.054 4.170 0.000 0.000 0.236 144 I C 1.087 177.157 176.117 -0.078 0.000 1.071 144 I CA 1.088 62.340 61.300 -0.080 0.000 1.345 144 I CB -0.064 37.903 38.000 -0.056 0.000 1.066 144 I HN 0.657 nan 8.210 nan 0.000 0.406 145 C N -0.431 118.782 119.300 -0.145 0.000 3.236 145 C HA 0.485 4.945 4.460 0.000 0.000 0.312 145 C C -1.372 173.518 174.990 -0.166 0.000 1.374 145 C CA -0.906 58.039 59.018 -0.121 0.000 1.455 145 C CB 1.796 29.487 27.740 -0.083 0.000 1.834 145 C HN 0.204 nan 8.230 nan 0.000 0.460 146 K N 2.536 122.855 120.400 -0.134 0.000 2.413 146 K HA 0.689 5.009 4.320 0.000 0.000 0.257 146 K C -1.492 175.041 176.600 -0.110 0.000 0.946 146 K CA -0.189 56.024 56.287 -0.124 0.000 0.823 146 K CB 1.491 33.928 32.500 -0.104 0.000 1.109 146 K HN 0.529 nan 8.250 nan 0.000 0.427 147 L N 2.668 123.827 121.223 -0.106 0.000 2.317 147 L HA 0.533 4.873 4.340 0.000 0.000 0.281 147 L C 0.332 177.127 176.870 -0.125 0.000 1.024 147 L CA -0.923 53.843 54.840 -0.123 0.000 0.810 147 L CB 1.467 43.443 42.059 -0.139 0.000 1.240 147 L HN 0.464 nan 8.230 nan 0.000 0.427 148 R N 1.827 122.246 120.500 -0.136 0.000 2.543 148 R HA 0.220 4.560 4.340 0.000 0.000 0.268 148 R C -0.058 176.131 176.300 -0.185 0.000 1.067 148 R CA -0.779 55.245 56.100 -0.126 0.000 1.142 148 R CB 0.926 31.164 30.300 -0.104 0.000 1.110 148 R HN 0.506 nan 8.270 nan 0.000 0.549 149 K N 0.952 121.260 120.400 -0.153 0.000 2.402 149 K HA -0.016 4.304 4.320 0.000 0.000 0.279 149 K C 0.096 176.554 176.600 -0.236 0.000 1.082 149 K CA 1.328 57.500 56.287 -0.192 0.000 1.080 149 K CB -0.055 32.395 32.500 -0.083 0.000 0.899 149 K HN 0.850 nan 8.250 nan 0.000 0.469 150 G N 3.181 111.689 108.800 -0.486 0.000 2.175 150 G HA2 -0.192 3.768 3.960 0.000 0.000 0.182 150 G HA3 -0.192 3.768 3.960 0.000 0.000 0.182 150 G C -0.467 174.212 174.900 -0.367 0.000 1.003 150 G CA -0.449 44.426 45.100 -0.376 0.000 0.666 150 G HN 0.604 nan 8.290 nan 0.000 0.506 151 Q N 0.267 119.786 119.800 -0.468 0.000 2.331 151 Q HA 0.578 4.918 4.340 0.000 0.000 0.267 151 Q C -0.603 175.235 176.000 -0.270 0.000 1.006 151 Q CA -0.518 55.127 55.803 -0.263 0.000 0.818 151 Q CB 2.295 30.922 28.738 -0.185 0.000 1.276 151 Q HN 0.407 nan 8.270 nan 0.000 0.450 152 E N 2.038 122.192 120.200 -0.078 0.000 2.222 152 E HA 0.531 4.881 4.350 0.000 0.000 0.267 152 E C -1.615 175.001 176.600 0.026 0.000 0.963 152 E CA -0.929 55.500 56.400 0.050 0.000 0.837 152 E CB 1.407 31.238 29.700 0.218 0.000 1.183 152 E HN 0.268 nan 8.360 nan 0.000 0.403 153 L N 3.272 124.524 121.223 0.047 0.000 2.504 153 L HA 0.390 4.730 4.340 0.000 0.000 0.265 153 L C -1.487 175.409 176.870 0.044 0.000 0.975 153 L CA -0.222 54.635 54.840 0.028 0.000 0.864 153 L CB 1.281 43.343 42.059 0.005 0.000 1.212 153 L HN 0.351 nan 8.230 nan 0.000 0.416 154 K N 5.249 125.673 120.400 0.039 0.000 2.425 154 K HA 0.787 5.107 4.320 0.000 0.000 0.259 154 K C -1.635 174.981 176.600 0.027 0.000 0.978 154 K CA -0.354 55.955 56.287 0.037 0.000 0.883 154 K CB 0.923 33.447 32.500 0.040 0.000 1.110 154 K HN 0.615 nan 8.250 nan 0.000 0.436 155 L N 2.300 123.536 121.223 0.022 0.000 2.388 155 L HA 0.565 4.905 4.340 0.000 0.000 0.264 155 L C -0.663 176.214 176.870 0.011 0.000 0.998 155 L CA -1.049 53.800 54.840 0.015 0.000 0.817 155 L CB 2.513 44.577 42.059 0.009 0.000 1.338 155 L HN 0.537 nan 8.230 nan 0.000 0.414 156 T N -0.417 114.140 114.554 0.005 0.000 2.833 156 T HA 0.441 4.791 4.350 0.000 0.000 0.297 156 T C -0.308 174.379 174.700 -0.023 0.000 1.015 156 T CA -0.504 61.595 62.100 -0.002 0.000 0.963 156 T CB 0.765 69.638 68.868 0.008 0.000 0.955 156 T HN 0.467 nan 8.240 nan 0.000 0.449 157 C N 2.443 121.723 119.300 -0.032 0.000 2.362 157 C HA 0.820 5.280 4.460 0.000 0.000 0.363 157 C C 0.385 175.323 174.990 -0.086 0.000 1.220 157 C CA -0.717 58.270 59.018 -0.053 0.000 2.379 157 C CB 0.642 28.354 27.740 -0.045 0.000 2.351 157 C HN 0.702 nan 8.230 nan 0.000 0.582 158 V N 1.703 121.553 119.914 -0.106 0.000 2.524 158 V HA 0.582 4.702 4.120 0.000 0.000 0.297 158 V C 0.176 176.229 176.094 -0.068 0.000 1.035 158 V CA -0.285 61.928 62.300 -0.145 0.000 0.867 158 V CB 1.326 32.964 31.823 -0.309 0.000 1.004 158 V HN 1.100 nan 8.190 nan 0.000 0.426 159 A N 5.565 128.363 122.820 -0.036 0.000 2.309 159 A HA 0.717 5.037 4.320 0.000 0.000 0.290 159 A C 0.005 177.628 177.584 0.065 0.000 1.206 159 A CA -0.220 51.832 52.037 0.025 0.000 0.850 159 A CB 0.301 19.308 19.000 0.012 0.000 1.118 159 A HN 0.809 nan 8.150 nan 0.000 0.523 160 K N 1.363 121.864 120.400 0.169 0.000 2.295 160 K HA 0.401 4.721 4.320 0.000 0.000 0.239 160 K C -0.456 176.244 176.600 0.166 0.000 0.991 160 K CA -0.886 55.489 56.287 0.147 0.000 0.845 160 K CB 2.142 34.730 32.500 0.148 0.000 1.197 160 K HN 0.659 nan 8.250 nan 0.000 0.441 161 K N 0.965 121.347 120.400 -0.030 0.000 2.349 161 K HA 0.269 4.589 4.320 0.000 0.000 0.288 161 K C -0.611 175.752 176.600 -0.396 0.000 1.058 161 K CA -0.144 56.019 56.287 -0.208 0.000 0.953 161 K CB 0.520 32.758 32.500 -0.438 0.000 0.997 161 K HN 0.785 nan 8.250 nan 0.000 0.477 162 G N 3.542 111.784 108.800 -0.930 0.000 2.672 162 G HA2 0.524 4.484 3.960 0.000 0.000 0.292 162 G HA3 0.524 4.484 3.960 0.000 0.000 0.292 162 G C -1.271 173.204 174.900 -0.708 0.000 1.375 162 G CA -0.855 43.303 45.100 -1.571 0.000 0.890 162 G HN 0.547 nan 8.290 nan 0.000 0.476 163 I N 0.916 121.266 120.570 -0.365 0.000 2.498 163 I HA 0.400 4.570 4.170 0.000 0.000 0.301 163 I C 1.638 177.883 176.117 0.212 0.000 0.984 163 I CA -0.563 60.734 61.300 -0.005 0.000 1.204 163 I CB 2.168 40.154 38.000 -0.025 0.000 1.362 163 I HN 0.624 nan 8.210 nan 0.000 0.471 164 A N 4.967 127.936 122.820 0.249 0.000 1.978 164 A HA -0.186 4.134 4.320 0.000 0.000 0.220 164 A C 2.158 179.862 177.584 0.199 0.000 1.170 164 A CA 1.551 53.752 52.037 0.273 0.000 0.636 164 A CB -0.474 18.633 19.000 0.179 0.000 0.810 164 A HN 0.842 nan 8.150 nan 0.000 0.448 165 K N -0.527 119.949 120.400 0.126 0.000 2.113 165 K HA -0.233 4.087 4.320 0.000 0.000 0.208 165 K C 2.064 178.730 176.600 0.109 0.000 1.047 165 K CA 1.849 58.183 56.287 0.078 0.000 0.928 165 K CB -0.119 32.400 32.500 0.033 0.000 0.716 165 K HN 0.700 nan 8.250 nan 0.000 0.446 166 E N -0.990 119.313 120.200 0.172 0.000 2.072 166 E HA -0.139 4.211 4.350 0.000 0.000 0.190 166 E C -0.231 176.612 176.600 0.406 0.000 0.982 166 E CA 0.869 57.410 56.400 0.235 0.000 0.803 166 E CB 0.236 30.031 29.700 0.158 0.000 0.755 166 E HN 0.295 nan 8.360 nan 0.000 0.453 167 H N -2.752 116.568 119.070 0.416 0.000 3.137 167 H HA 0.341 4.897 4.556 0.000 0.000 0.336 167 H C -0.393 175.033 175.328 0.163 0.000 1.055 167 H CA 0.176 56.355 56.048 0.219 0.000 1.349 167 H CB 1.412 31.213 29.762 0.065 0.000 1.939 167 H HN 0.020 nan 8.280 nan 0.000 0.487 168 A N 4.436 127.282 122.820 0.044 0.000 2.272 168 A HA -0.143 4.177 4.320 0.000 0.000 0.213 168 A C 1.964 179.651 177.584 0.172 0.000 1.183 168 A CA 1.318 53.417 52.037 0.103 0.000 0.719 168 A CB -0.618 18.377 19.000 -0.009 0.000 0.771 168 A HN 0.764 nan 8.150 nan 0.000 0.484 169 K N -1.766 118.812 120.400 0.297 0.000 2.296 169 K HA -0.087 4.233 4.320 0.000 0.000 0.200 169 K C 0.855 177.377 176.600 -0.130 0.000 1.048 169 K CA 0.589 56.833 56.287 -0.072 0.000 0.966 169 K CB -0.080 32.134 32.500 -0.477 0.000 0.754 169 K HN 0.556 nan 8.250 nan 0.000 0.466 170 W N 2.681 124.033 121.300 0.087 0.000 3.400 170 W HA 0.300 4.960 4.660 0.000 0.000 0.347 170 W C 0.036 176.587 176.519 0.054 0.000 1.218 170 W CA -0.313 57.066 57.345 0.056 0.000 1.837 170 W CB -0.007 29.495 29.460 0.071 0.000 1.067 170 W HN 0.121 nan 8.180 nan 0.000 0.701 171 G N 2.284 111.213 108.800 0.215 0.000 2.338 171 G HA2 0.224 4.185 3.960 0.000 0.000 0.295 171 G HA3 0.224 4.185 3.960 0.000 0.000 0.295 171 G C -1.251 173.717 174.900 0.113 0.000 1.132 171 G CA -0.719 44.472 45.100 0.151 0.000 0.922 171 G HN -0.136 nan 8.290 nan 0.000 0.427 172 P HA 0.068 nan 4.420 nan 0.000 0.227 172 P C 1.000 178.345 177.300 0.075 0.000 1.161 172 P CA 0.495 63.648 63.100 0.088 0.000 0.788 172 P CB 0.533 32.285 31.700 0.087 0.000 0.822 173 A N -0.234 122.632 122.820 0.076 0.000 2.304 173 A HA 0.568 4.888 4.320 0.000 0.000 0.271 173 A C 1.050 178.667 177.584 0.056 0.000 1.091 173 A CA 0.173 52.251 52.037 0.068 0.000 0.812 173 A CB 0.427 19.470 19.000 0.071 0.000 1.056 173 A HN 0.227 nan 8.150 nan 0.000 0.489 174 A N 0.923 123.773 122.820 0.050 0.000 2.940 174 A HA 0.764 5.084 4.320 0.000 0.000 0.210 174 A C 1.223 178.829 177.584 0.036 0.000 2.267 174 A CA 0.554 52.614 52.037 0.039 0.000 1.544 174 A CB -0.927 18.094 19.000 0.036 0.000 1.180 174 A HN 1.959 nan 8.150 nan 0.000 0.403 175 A N -0.646 122.194 122.820 0.034 0.000 2.313 175 A HA 0.630 4.950 4.320 0.000 0.000 0.261 175 A C -0.368 177.242 177.584 0.044 0.000 1.090 175 A CA -0.091 51.966 52.037 0.033 0.000 0.807 175 A CB -0.049 18.968 19.000 0.028 0.000 1.055 175 A HN 0.519 nan 8.150 nan 0.000 0.492 176 I N 1.389 121.988 120.570 0.048 0.000 2.583 176 I HA 0.146 4.316 4.170 0.000 0.000 0.276 176 I C -0.294 175.874 176.117 0.085 0.000 1.089 176 I CA -0.116 61.225 61.300 0.068 0.000 1.103 176 I CB 1.013 39.064 38.000 0.085 0.000 1.209 176 I HN 0.797 nan 8.210 nan 0.000 0.484 177 E N 4.780 125.018 120.200 0.063 0.000 2.459 177 E HA 0.230 4.580 4.350 0.000 0.000 0.264 177 E C -1.038 175.657 176.600 0.159 0.000 1.055 177 E CA 0.891 57.337 56.400 0.077 0.000 0.957 177 E CB 0.996 30.711 29.700 0.025 0.000 0.952 177 E HN 0.423 nan 8.360 nan 0.000 0.448 178 F N 1.141 121.081 119.950 -0.017 0.000 2.660 178 F HA 0.247 4.774 4.527 0.000 0.000 0.320 178 F C -1.379 174.452 175.800 0.052 0.000 1.099 178 F CA -0.410 57.600 58.000 0.017 0.000 1.061 178 F CB 1.299 40.307 39.000 0.013 0.000 1.300 178 F HN 0.540 nan 8.300 nan 0.000 0.479 179 E N 4.706 125.037 120.200 0.218 0.000 2.401 179 E HA 0.509 4.859 4.350 0.000 0.000 0.280 179 E C -2.090 174.695 176.600 0.308 0.000 1.039 179 E CA -0.609 55.928 56.400 0.228 0.000 0.814 179 E CB 2.529 32.263 29.700 0.057 0.000 1.275 179 E HN 0.621 nan 8.360 nan 0.000 0.448 180 Y N 0.257 120.726 120.300 0.282 0.000 2.689 180 Y HA 0.548 5.098 4.550 0.000 0.000 0.333 180 Y C -0.341 175.652 175.900 0.156 0.000 1.190 180 Y CA -0.890 57.366 58.100 0.260 0.000 1.063 180 Y CB 0.677 39.331 38.460 0.323 0.000 1.294 180 Y HN 0.601 nan 8.280 nan 0.000 0.466 181 D N 1.092 121.709 120.400 0.362 0.000 2.701 181 D HA -0.149 4.492 4.640 0.000 0.000 0.235 181 D C -1.615 174.725 176.300 0.067 0.000 1.155 181 D CA 1.016 55.146 54.000 0.217 0.000 0.649 181 D CB -0.299 40.651 40.800 0.249 0.000 1.050 181 D HN 0.556 nan 8.370 nan 0.000 0.425 182 P HA -0.210 nan 4.420 nan 0.000 0.219 182 P C 0.565 177.696 177.300 -0.281 0.000 1.158 182 P CA 1.466 64.432 63.100 -0.224 0.000 0.895 182 P CB -0.141 31.345 31.700 -0.356 0.000 0.792 183 W N 0.529 121.833 121.300 0.007 0.000 2.345 183 W HA 0.216 4.876 4.660 0.000 0.000 0.308 183 W C 1.016 177.576 176.519 0.067 0.000 1.273 183 W CA -0.542 56.823 57.345 0.033 0.000 1.243 183 W CB -0.625 28.853 29.460 0.030 0.000 1.260 183 W HN -0.122 nan 8.180 nan 0.000 0.509 184 N N 3.349 122.205 118.700 0.261 0.000 3.117 184 N HA -0.047 4.693 4.740 0.000 0.000 0.323 184 N C 0.865 176.504 175.510 0.216 0.000 1.245 184 N CA 0.490 53.668 53.050 0.213 0.000 1.191 184 N CB 0.034 38.685 38.487 0.273 0.000 1.451 184 N HN 0.358 nan 8.380 nan 0.000 0.555 185 K N -0.211 120.329 120.400 0.233 0.000 2.243 185 K HA 0.074 4.394 4.320 0.000 0.000 0.201 185 K C 0.710 177.503 176.600 0.322 0.000 1.051 185 K CA 0.619 57.052 56.287 0.243 0.000 0.970 185 K CB 0.282 32.901 32.500 0.198 0.000 0.755 185 K HN 0.212 nan 8.250 nan 0.000 0.465 186 L N 1.255 122.639 121.223 0.268 0.000 2.599 186 L HA 0.068 4.408 4.340 0.000 0.000 0.230 186 L C 0.076 177.211 176.870 0.443 0.000 1.141 186 L CA 0.900 55.972 54.840 0.387 0.000 0.877 186 L CB -0.734 41.319 42.059 -0.010 0.000 1.009 186 L HN 0.068 nan 8.230 nan 0.000 0.447 187 K N -0.582 119.955 120.400 0.228 0.000 2.948 187 K HA -0.298 4.022 4.320 0.000 0.000 0.253 187 K C 1.009 177.687 176.600 0.130 0.000 0.970 187 K CA 0.599 56.920 56.287 0.056 0.000 0.716 187 K CB -1.505 30.856 32.500 -0.231 0.000 1.249 187 K HN 0.541 nan 8.250 nan 0.000 0.483 188 H N -0.976 118.130 119.070 0.060 0.000 2.543 188 H HA -0.048 4.509 4.556 0.000 0.000 0.286 188 H C 0.801 176.100 175.328 -0.049 0.000 1.037 188 H CA 0.823 56.914 56.048 0.072 0.000 1.250 188 H CB 0.501 30.396 29.762 0.222 0.000 1.373 188 H HN 0.157 nan 8.280 nan 0.000 0.580 189 T N -0.185 114.334 114.554 -0.059 0.000 2.907 189 T HA 0.086 4.436 4.350 0.000 0.000 0.292 189 T C -1.223 173.325 174.700 -0.252 0.000 1.043 189 T CA -0.848 61.100 62.100 -0.254 0.000 1.003 189 T CB 2.118 70.657 68.868 -0.548 0.000 1.084 189 T HN 0.063 nan 8.240 nan 0.000 0.483 190 D N 2.245 122.522 120.400 -0.206 0.000 2.454 190 D HA 0.213 4.853 4.640 0.000 0.000 0.225 190 D C -0.832 175.431 176.300 -0.062 0.000 1.081 190 D CA -0.293 53.654 54.000 -0.088 0.000 0.864 190 D CB 0.223 41.019 40.800 -0.006 0.000 1.040 190 D HN 0.490 nan 8.370 nan 0.000 0.517 191 Y N 2.443 122.733 120.300 -0.017 0.000 2.650 191 Y HA -0.007 4.543 4.550 0.000 0.000 0.342 191 Y C 0.722 176.839 175.900 0.361 0.000 1.110 191 Y CA -0.589 57.486 58.100 -0.043 0.000 1.438 191 Y CB 0.387 38.718 38.460 -0.215 0.000 1.181 191 Y HN 0.414 nan 8.280 nan 0.000 0.526 192 W N 7.681 129.246 121.300 0.442 0.000 2.193 192 W HA 0.268 4.928 4.660 0.000 0.000 0.338 192 W C -1.029 175.903 176.519 0.688 0.000 1.310 192 W CA -0.253 57.368 57.345 0.459 0.000 1.243 192 W CB 0.223 29.912 29.460 0.381 0.000 1.165 192 W HN 0.496 nan 8.180 nan 0.000 0.566 193 Y N 1.814 121.909 120.300 -0.341 0.000 2.604 193 Y HA 0.320 4.870 4.550 0.000 0.000 0.331 193 Y C 0.104 175.602 175.900 -0.670 0.000 1.158 193 Y CA -1.324 56.620 58.100 -0.260 0.000 1.056 193 Y CB 0.929 39.402 38.460 0.021 0.000 1.330 193 Y HN 0.485 nan 8.280 nan 0.000 0.457 194 E N 0.608 120.661 120.200 -0.245 0.000 2.190 194 E HA 0.031 4.381 4.350 0.000 0.000 0.191 194 E C 0.550 177.144 176.600 -0.010 0.000 0.978 194 E CA 1.304 57.576 56.400 -0.213 0.000 0.839 194 E CB 0.353 30.034 29.700 -0.031 0.000 0.787 194 E HN 0.855 nan 8.360 nan 0.000 0.473 195 Q N -1.187 118.725 119.800 0.186 0.000 2.485 195 Q HA 0.127 4.467 4.340 0.000 0.000 0.228 195 Q C -0.514 175.589 176.000 0.171 0.000 0.763 195 Q CA 0.031 55.944 55.803 0.184 0.000 0.959 195 Q CB 1.473 30.256 28.738 0.075 0.000 1.314 195 Q HN -0.102 nan 8.270 nan 0.000 0.508 196 D N -0.316 120.144 120.400 0.101 0.000 2.602 196 D HA 0.240 4.880 4.640 0.000 0.000 0.245 196 D C -0.023 176.211 176.300 -0.110 0.000 1.325 196 D CA -0.014 53.923 54.000 -0.106 0.000 0.952 196 D CB 1.835 42.613 40.800 -0.036 0.000 1.317 196 D HN -0.079 nan 8.370 nan 0.000 0.577 197 S N 1.809 117.260 115.700 -0.416 0.000 2.369 197 S HA -0.244 4.226 4.470 0.000 0.000 0.225 197 S C 1.989 176.584 174.600 -0.007 0.000 1.043 197 S CA 1.788 59.913 58.200 -0.124 0.000 1.074 197 S CB -0.022 63.037 63.200 -0.234 0.000 0.962 197 S HN 0.686 nan 8.310 nan 0.000 0.433 198 A N 1.571 124.340 122.820 -0.084 0.000 1.883 198 A HA -0.143 4.177 4.320 0.000 0.000 0.217 198 A C 1.992 179.566 177.584 -0.016 0.000 1.186 198 A CA 1.588 53.593 52.037 -0.054 0.000 0.624 198 A CB -0.459 18.525 19.000 -0.027 0.000 0.822 198 A HN 0.493 nan 8.150 nan 0.000 0.444 199 K N -0.657 119.738 120.400 -0.007 0.000 2.439 199 K HA -0.033 4.287 4.320 0.000 0.000 0.197 199 K C 1.559 178.160 176.600 0.002 0.000 1.041 199 K CA 1.149 57.436 56.287 0.000 0.000 0.970 199 K CB 0.038 32.537 32.500 -0.001 0.000 0.773 199 K HN 0.635 nan 8.250 nan 0.000 0.479 200 E N -0.592 119.623 120.200 0.025 0.000 2.162 200 E HA -0.007 4.343 4.350 0.000 0.000 0.193 200 E C -0.364 176.149 176.600 -0.144 0.000 0.953 200 E CA 0.046 56.421 56.400 -0.041 0.000 0.849 200 E CB 0.224 29.920 29.700 -0.007 0.000 0.810 200 E HN 0.145 nan 8.360 nan 0.000 0.470 201 W N 3.001 124.254 121.300 -0.078 0.000 2.345 201 W HA 0.236 4.896 4.660 0.000 0.000 0.308 201 W C -2.054 174.369 176.519 -0.160 0.000 1.273 201 W CA -1.917 55.351 57.345 -0.129 0.000 1.243 201 W CB 0.202 29.477 29.460 -0.309 0.000 1.260 201 W HN -0.033 nan 8.180 nan 0.000 0.509 202 P HA 0.023 nan 4.420 nan 0.000 0.271 202 P C -0.469 176.811 177.300 -0.034 0.000 1.216 202 P CA -0.346 62.753 63.100 -0.002 0.000 0.776 202 P CB 0.628 32.323 31.700 -0.009 0.000 0.881 203 Q N 0.923 120.658 119.800 -0.109 0.000 2.421 203 Q HA 0.234 4.574 4.340 0.000 0.000 0.255 203 Q C 0.549 176.435 176.000 -0.190 0.000 1.013 203 Q CA -0.146 55.523 55.803 -0.224 0.000 0.895 203 Q CB 0.504 29.093 28.738 -0.248 0.000 1.271 203 Q HN 0.620 nan 8.270 nan 0.000 0.460 204 S N 1.683 117.220 115.700 -0.271 0.000 2.624 204 S HA 0.108 4.578 4.470 0.000 0.000 0.263 204 S C 0.841 175.311 174.600 -0.216 0.000 1.287 204 S CA -0.408 57.656 58.200 -0.226 0.000 0.990 204 S CB 1.010 64.038 63.200 -0.286 0.000 0.950 204 S HN 0.738 nan 8.310 nan 0.000 0.561 205 K N 1.049 121.329 120.400 -0.200 0.000 2.030 205 K HA -0.199 4.121 4.320 0.000 0.000 0.222 205 K C 1.146 177.543 176.600 -0.339 0.000 1.056 205 K CA 2.275 58.430 56.287 -0.221 0.000 0.957 205 K CB -0.463 31.883 32.500 -0.257 0.000 0.727 205 K HN 0.680 nan 8.250 nan 0.000 0.452 206 N N 0.114 118.483 118.700 -0.551 0.000 2.370 206 N HA -0.003 4.737 4.740 0.000 0.000 0.198 206 N C 1.037 176.283 175.510 -0.439 0.000 1.156 206 N CA 0.289 52.828 53.050 -0.852 0.000 0.839 206 N CB -0.227 37.327 38.487 -1.555 0.000 0.989 206 N HN 0.230 nan 8.380 nan 0.000 0.468 207 C N 0.538 119.677 119.300 -0.269 0.000 2.432 207 C HA -0.043 4.417 4.460 0.000 0.000 0.280 207 C C 2.598 177.812 174.990 0.374 0.000 1.353 207 C CA 0.290 59.262 59.018 -0.077 0.000 1.766 207 C CB -0.704 26.789 27.740 -0.412 0.000 1.924 207 C HN 0.530 nan 8.230 nan 0.000 0.509 208 E N -0.175 120.198 120.200 0.288 0.000 2.106 208 E HA -0.172 4.178 4.350 0.000 0.000 0.192 208 E C 0.857 177.708 176.600 0.418 0.000 0.984 208 E CA 1.161 57.781 56.400 0.367 0.000 0.806 208 E CB -0.027 29.887 29.700 0.356 0.000 0.750 208 E HN 0.742 nan 8.360 nan 0.000 0.458 209 Y N 0.534 120.899 120.300 0.108 0.000 2.470 209 Y HA 0.363 4.913 4.550 0.000 0.000 0.302 209 Y C -0.059 175.960 175.900 0.199 0.000 1.194 209 Y CA 0.151 58.346 58.100 0.158 0.000 1.271 209 Y CB -0.011 38.597 38.460 0.246 0.000 1.092 209 Y HN -0.029 nan 8.280 nan 0.000 0.513 210 E N -0.367 120.045 120.200 0.353 0.000 2.375 210 E HA 0.203 4.553 4.350 0.000 0.000 0.280 210 E C -1.796 174.879 176.600 0.124 0.000 0.972 210 E CA -0.831 55.739 56.400 0.283 0.000 0.782 210 E CB 1.385 31.323 29.700 0.397 0.000 1.229 210 E HN 0.009 nan 8.360 nan 0.000 0.439 211 D N 4.291 124.670 120.400 -0.034 0.000 2.343 211 D HA 0.214 4.854 4.640 0.000 0.000 0.255 211 D C -2.416 173.530 176.300 -0.590 0.000 1.187 211 D CA -1.078 52.783 54.000 -0.231 0.000 0.875 211 D CB 0.673 41.387 40.800 -0.144 0.000 1.136 211 D HN 0.010 nan 8.370 nan 0.000 0.469 212 P HA 0.085 nan 4.420 nan 0.000 0.264 212 P C -2.281 174.633 177.300 -0.643 0.000 1.193 212 P CA -0.917 61.258 63.100 -1.541 0.000 0.763 212 P CB -0.160 30.641 31.700 -1.498 0.000 0.810 213 P HA 0.028 nan 4.420 nan 0.000 0.270 213 P C -0.595 176.624 177.300 -0.136 0.000 1.223 213 P CA 0.129 63.136 63.100 -0.155 0.000 0.785 213 P CB 0.643 32.334 31.700 -0.014 0.000 0.923 214 N N 1.764 120.413 118.700 -0.086 0.000 2.434 214 N HA 0.053 4.793 4.740 0.000 0.000 0.272 214 N C 0.994 176.487 175.510 -0.028 0.000 1.040 214 N CA -0.269 52.742 53.050 -0.065 0.000 0.956 214 N CB 1.020 39.471 38.487 -0.060 0.000 1.108 214 N HN 0.402 nan 8.380 nan 0.000 0.481 215 E N 1.234 121.421 120.200 -0.021 0.000 2.267 215 E HA -0.153 4.197 4.350 0.000 0.000 0.197 215 E C 1.671 178.276 176.600 0.007 0.000 0.998 215 E CA 1.094 57.495 56.400 0.000 0.000 0.830 215 E CB 0.024 29.723 29.700 -0.002 0.000 0.751 215 E HN 0.714 nan 8.360 nan 0.000 0.491 216 G N 1.118 109.918 108.800 -0.001 0.000 2.511 216 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 216 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 216 G C 0.383 175.289 174.900 0.011 0.000 1.133 216 G CA -0.045 45.058 45.100 0.004 0.000 0.792 216 G HN 0.091 nan 8.290 nan 0.000 0.539 217 D N 1.546 121.951 120.400 0.008 0.000 2.400 217 D HA 0.232 4.872 4.640 0.000 0.000 0.238 217 D C -1.668 174.654 176.300 0.037 0.000 1.157 217 D CA -0.681 53.325 54.000 0.009 0.000 0.889 217 D CB 0.853 41.650 40.800 -0.004 0.000 1.199 217 D HN 0.142 nan 8.370 nan 0.000 0.436 218 P HA 0.108 nan 4.420 nan 0.000 0.275 218 P C -0.222 177.130 177.300 0.087 0.000 1.228 218 P CA -0.588 62.552 63.100 0.067 0.000 0.786 218 P CB 0.342 32.059 31.700 0.029 0.000 0.927 219 F N 2.754 122.720 119.950 0.027 0.000 2.571 219 F HA -0.007 4.521 4.527 0.000 0.000 0.390 219 F C 0.561 176.329 175.800 -0.053 0.000 1.043 219 F CA -0.487 57.531 58.000 0.030 0.000 1.164 219 F CB -0.489 38.568 39.000 0.095 0.000 1.049 219 F HN 0.222 nan 8.300 nan 0.000 0.552 220 D N 6.634 126.725 120.400 -0.515 0.000 2.346 220 D HA -0.092 4.548 4.640 0.000 0.000 0.267 220 D C 0.650 176.240 176.300 -1.182 0.000 1.320 220 D CA 0.079 53.634 54.000 -0.742 0.000 0.951 220 D CB 0.012 40.578 40.800 -0.390 0.000 1.079 220 D HN 0.607 nan 8.370 nan 0.000 0.509 221 Y N 2.634 122.431 120.300 -0.839 0.000 2.337 221 Y HA 0.122 4.672 4.550 0.000 0.000 0.293 221 Y C 1.965 177.680 175.900 -0.309 0.000 1.123 221 Y CA 0.424 58.103 58.100 -0.702 0.000 1.201 221 Y CB -0.334 37.952 38.460 -0.290 0.000 1.011 221 Y HN 0.142 nan 8.280 nan 0.000 0.545 222 K N 0.966 121.295 120.400 -0.118 0.000 2.365 222 K HA 0.285 4.605 4.320 0.000 0.000 0.197 222 K C 0.754 177.320 176.600 -0.057 0.000 1.042 222 K CA 0.420 56.707 56.287 0.000 0.000 0.987 222 K CB -0.009 32.496 32.500 0.010 0.000 0.779 222 K HN 0.281 nan 8.250 nan 0.000 0.484 223 A N 2.287 125.024 122.820 -0.137 0.000 2.489 223 A HA 0.012 4.332 4.320 0.000 0.000 0.289 223 A C -0.149 177.419 177.584 -0.027 0.000 1.216 223 A CA 0.106 52.089 52.037 -0.091 0.000 0.883 223 A CB -0.116 18.813 19.000 -0.117 0.000 1.110 223 A HN 0.245 nan 8.150 nan 0.000 0.523 224 Q N 0.872 120.664 119.800 -0.013 0.000 2.407 224 Q HA 0.461 4.801 4.340 0.000 0.000 0.214 224 Q C 0.379 176.347 176.000 -0.053 0.000 1.043 224 Q CA -0.111 55.698 55.803 0.010 0.000 0.983 224 Q CB 0.909 29.662 28.738 0.025 0.000 1.211 224 Q HN 0.831 nan 8.270 nan 0.000 0.564 225 A N 2.132 124.912 122.820 -0.068 0.000 2.376 225 A HA 0.308 4.628 4.320 0.000 0.000 0.298 225 A C -0.916 176.545 177.584 -0.205 0.000 1.271 225 A CA -0.349 51.565 52.037 -0.206 0.000 0.926 225 A CB -0.424 18.376 19.000 -0.333 0.000 1.141 225 A HN 0.647 nan 8.150 nan 0.000 0.539 226 D N -0.266 119.878 120.400 -0.427 0.000 2.533 226 D HA 0.704 5.344 4.640 0.000 0.000 0.247 226 D C -0.621 175.109 176.300 -0.949 0.000 1.056 226 D CA -0.409 53.189 54.000 -0.669 0.000 1.054 226 D CB 0.615 41.256 40.800 -0.266 0.000 1.400 226 D HN 0.290 nan 8.370 nan 0.000 0.533 227 T N -0.138 113.852 114.554 -0.939 0.000 2.422 227 T HA -0.087 4.263 4.350 0.000 0.000 0.524 227 T C -1.414 172.709 174.700 -0.962 0.000 0.835 227 T CA -0.020 61.638 62.100 -0.738 0.000 2.787 227 T CB -1.563 67.052 68.868 -0.422 0.000 1.749 227 T HN 0.395 nan 8.240 nan 0.000 0.524 228 F N 3.066 122.806 119.950 -0.350 0.000 2.434 228 F HA 0.463 4.990 4.527 0.000 0.000 0.355 228 F C 0.204 175.720 175.800 -0.474 0.000 1.115 228 F CA -1.238 56.548 58.000 -0.357 0.000 1.010 228 F CB 0.948 39.688 39.000 -0.434 0.000 1.234 228 F HN 0.389 nan 8.300 nan 0.000 0.439 229 Y N 4.068 124.291 120.300 -0.128 0.000 2.620 229 Y HA 0.241 4.791 4.550 0.000 0.000 0.352 229 Y C 0.765 176.480 175.900 -0.308 0.000 1.140 229 Y CA -0.598 57.380 58.100 -0.203 0.000 1.529 229 Y CB -0.350 37.988 38.460 -0.203 0.000 1.321 229 Y HN 0.530 nan 8.280 nan 0.000 0.501 230 M N 1.502 120.858 119.600 -0.407 0.000 2.066 230 M HA 0.285 4.765 4.480 0.000 0.000 0.203 230 M C 0.092 176.149 176.300 -0.406 0.000 1.145 230 M CA -0.494 54.520 55.300 -0.478 0.000 1.084 230 M CB 0.572 32.705 32.600 -0.779 0.000 1.177 230 M HN 0.582 nan 8.290 nan 0.000 0.588 231 N N -0.067 118.432 118.700 -0.334 0.000 4.868 231 N HA 0.078 4.818 4.740 0.000 0.000 0.158 231 N C -2.342 173.155 175.510 -0.021 0.000 1.236 231 N CA -0.079 52.891 53.050 -0.133 0.000 0.953 231 N CB 0.137 38.591 38.487 -0.055 0.000 1.653 231 N HN 0.318 nan 8.380 nan 0.000 0.933 232 V N 2.525 122.468 119.914 0.048 0.000 2.432 232 V HA 0.354 4.474 4.120 0.000 0.000 0.271 232 V C 0.753 176.898 176.094 0.085 0.000 1.046 232 V CA -0.465 61.892 62.300 0.094 0.000 0.945 232 V CB 1.174 33.095 31.823 0.164 0.000 0.992 232 V HN 0.579 nan 8.190 nan 0.000 0.471 233 E N 3.529 123.769 120.200 0.068 0.000 2.197 233 E HA 0.440 4.790 4.350 0.000 0.000 0.281 233 E C -0.393 176.244 176.600 0.061 0.000 0.995 233 E CA -0.257 56.179 56.400 0.060 0.000 0.808 233 E CB 1.355 31.083 29.700 0.047 0.000 1.093 233 E HN 0.674 nan 8.360 nan 0.000 0.394 234 S N 2.867 118.603 115.700 0.060 0.000 2.617 234 S HA 0.179 4.650 4.470 0.000 0.000 0.283 234 S C 0.398 175.027 174.600 0.048 0.000 1.189 234 S CA -0.735 57.500 58.200 0.058 0.000 1.036 234 S CB 1.740 64.975 63.200 0.060 0.000 1.014 234 S HN 0.506 nan 8.310 nan 0.000 0.522 235 V N 3.536 123.479 119.914 0.048 0.000 3.354 235 V HA 0.357 4.478 4.120 0.000 0.000 0.258 235 V C 1.466 177.582 176.094 0.037 0.000 1.159 235 V CA 1.721 64.045 62.300 0.039 0.000 1.125 235 V CB -0.164 31.682 31.823 0.039 0.000 0.774 235 V HN 1.283 nan 8.190 nan 0.000 0.464 236 G N -0.197 108.629 108.800 0.043 0.000 2.380 236 G HA2 -0.281 3.679 3.960 0.000 0.000 0.197 236 G HA3 -0.281 3.679 3.960 0.000 0.000 0.197 236 G C 1.177 176.105 174.900 0.046 0.000 1.001 236 G CA 0.895 46.020 45.100 0.041 0.000 0.668 236 G HN 0.921 nan 8.290 nan 0.000 0.483 237 S N -0.296 115.434 115.700 0.050 0.000 2.419 237 S HA 0.378 4.848 4.470 0.000 0.000 0.233 237 S C 0.874 175.508 174.600 0.057 0.000 1.016 237 S CA 1.225 59.459 58.200 0.056 0.000 0.974 237 S CB 0.239 63.478 63.200 0.065 0.000 0.786 237 S HN 0.724 nan 8.310 nan 0.000 0.492 238 I N 1.323 121.926 120.570 0.055 0.000 2.656 238 I HA 0.397 4.568 4.170 0.000 0.000 0.292 238 I C -2.974 173.173 176.117 0.049 0.000 1.144 238 I CA -2.846 58.485 61.300 0.051 0.000 1.038 238 I CB 2.641 40.673 38.000 0.053 0.000 1.244 238 I HN -0.139 nan 8.210 nan 0.000 0.420 239 P HA 0.027 nan 4.420 nan 0.000 0.267 239 P C 1.034 178.364 177.300 0.049 0.000 1.209 239 P CA -0.219 62.906 63.100 0.043 0.000 0.763 239 P CB 0.525 32.247 31.700 0.036 0.000 0.816 240 V N 3.453 123.401 119.914 0.056 0.000 2.223 240 V HA -0.416 3.704 4.120 0.000 0.000 0.253 240 V C 1.884 178.019 176.094 0.069 0.000 1.061 240 V CA 2.662 65.004 62.300 0.070 0.000 1.035 240 V CB -2.164 29.706 31.823 0.079 0.000 0.653 240 V HN 0.599 nan 8.190 nan 0.000 0.454 241 D N -0.418 120.016 120.400 0.057 0.000 2.263 241 D HA -0.311 4.329 4.640 0.000 0.000 0.193 241 D C 1.949 178.267 176.300 0.031 0.000 1.013 241 D CA 2.081 56.104 54.000 0.039 0.000 0.892 241 D CB -0.465 40.351 40.800 0.025 0.000 0.909 241 D HN 0.496 nan 8.370 nan 0.000 0.449 242 Q N -0.086 119.736 119.800 0.037 0.000 2.212 242 Q HA 0.033 4.373 4.340 0.000 0.000 0.199 242 Q C 2.551 178.577 176.000 0.043 0.000 0.950 242 Q CA 0.371 56.193 55.803 0.033 0.000 0.863 242 Q CB -0.107 28.650 28.738 0.032 0.000 0.944 242 Q HN 0.384 nan 8.270 nan 0.000 0.465 243 V N 0.408 120.357 119.914 0.058 0.000 2.220 243 V HA -0.272 3.849 4.120 0.000 0.000 0.246 243 V C 2.497 178.636 176.094 0.076 0.000 1.049 243 V CA 1.876 64.219 62.300 0.071 0.000 1.003 243 V CB -0.876 30.998 31.823 0.085 0.000 0.634 243 V HN 0.099 nan 8.190 nan 0.000 0.444 244 V N -0.468 119.500 119.914 0.090 0.000 2.317 244 V HA -0.281 3.839 4.120 0.000 0.000 0.251 244 V C 2.335 178.452 176.094 0.038 0.000 1.065 244 V CA 2.084 64.440 62.300 0.093 0.000 1.049 244 V CB -0.726 31.144 31.823 0.079 0.000 0.651 244 V HN 0.385 nan 8.190 nan 0.000 0.450 245 V N 0.102 120.027 119.914 0.018 0.000 2.216 245 V HA -0.267 3.853 4.120 0.000 0.000 0.243 245 V C 2.607 178.712 176.094 0.018 0.000 1.044 245 V CA 2.393 64.695 62.300 0.004 0.000 0.995 245 V CB -0.720 31.103 31.823 -0.000 0.000 0.633 245 V HN 0.487 nan 8.190 nan 0.000 0.446 246 R N 0.176 120.692 120.500 0.027 0.000 2.170 246 R HA -0.138 4.202 4.340 0.000 0.000 0.242 246 R C 2.303 178.626 176.300 0.039 0.000 1.145 246 R CA 1.259 57.377 56.100 0.030 0.000 0.984 246 R CB -0.895 29.425 30.300 0.033 0.000 0.869 246 R HN 0.631 nan 8.270 nan 0.000 0.455 247 G N 2.011 110.840 108.800 0.049 0.000 2.511 247 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 247 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 247 G C 1.440 176.368 174.900 0.046 0.000 1.218 247 G CA 0.842 45.977 45.100 0.058 0.000 0.788 247 G HN 0.183 nan 8.290 nan 0.000 0.560 248 I N 0.669 121.263 120.570 0.038 0.000 2.264 248 I HA -0.155 4.015 4.170 0.000 0.000 0.248 248 I C 2.434 178.562 176.117 0.019 0.000 1.111 248 I CA 1.264 62.579 61.300 0.025 0.000 1.382 248 I CB -0.226 37.778 38.000 0.007 0.000 1.060 248 I HN 0.152 nan 8.210 nan 0.000 0.418 249 D N 0.830 121.241 120.400 0.018 0.000 2.077 249 D HA -0.149 4.491 4.640 0.000 0.000 0.196 249 D C 2.095 178.407 176.300 0.021 0.000 0.986 249 D CA 1.951 55.961 54.000 0.017 0.000 0.829 249 D CB 0.065 40.874 40.800 0.016 0.000 0.983 249 D HN 0.232 nan 8.370 nan 0.000 0.453 250 T N 1.278 115.848 114.554 0.027 0.000 2.867 250 T HA -0.121 4.229 4.350 0.000 0.000 0.268 250 T C 1.883 176.597 174.700 0.023 0.000 1.057 250 T CA 0.268 62.385 62.100 0.028 0.000 1.136 250 T CB -0.190 68.699 68.868 0.036 0.000 0.874 250 T HN 0.032 nan 8.240 nan 0.000 0.466 251 L N 1.297 122.534 121.223 0.025 0.000 2.012 251 L HA -0.090 4.250 4.340 0.000 0.000 0.210 251 L C 2.558 179.438 176.870 0.016 0.000 1.073 251 L CA 1.767 56.619 54.840 0.021 0.000 0.748 251 L CB -0.859 41.215 42.059 0.025 0.000 0.891 251 L HN 0.232 nan 8.230 nan 0.000 0.431 252 Q N -0.887 118.922 119.800 0.016 0.000 2.096 252 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 252 Q C 2.161 178.168 176.000 0.012 0.000 0.982 252 Q CA 1.897 57.707 55.803 0.013 0.000 0.850 252 Q CB -0.010 28.734 28.738 0.011 0.000 0.901 252 Q HN 0.490 nan 8.270 nan 0.000 0.422 253 K N 0.180 120.588 120.400 0.014 0.000 2.147 253 K HA -0.148 4.173 4.320 0.000 0.000 0.205 253 K C 1.967 178.573 176.600 0.010 0.000 1.049 253 K CA 0.995 57.290 56.287 0.013 0.000 0.936 253 K CB 0.010 32.521 32.500 0.019 0.000 0.722 253 K HN 0.146 nan 8.250 nan 0.000 0.446 254 K N 0.659 121.064 120.400 0.009 0.000 1.973 254 K HA -0.082 4.238 4.320 0.000 0.000 0.210 254 K C 2.183 178.784 176.600 0.003 0.000 1.045 254 K CA 1.254 57.543 56.287 0.004 0.000 0.937 254 K CB -0.283 32.219 32.500 0.004 0.000 0.721 254 K HN -0.093 nan 8.250 nan 0.000 0.438 255 V N 1.844 121.761 119.914 0.005 0.000 2.324 255 V HA -0.302 3.818 4.120 0.000 0.000 0.250 255 V C 2.434 178.530 176.094 0.004 0.000 1.060 255 V CA 2.128 64.430 62.300 0.004 0.000 1.042 255 V CB -0.926 30.901 31.823 0.006 0.000 0.650 255 V HN 0.394 nan 8.190 nan 0.000 0.450 256 A N 0.702 123.525 122.820 0.005 0.000 1.978 256 A HA -0.245 4.075 4.320 0.000 0.000 0.220 256 A C 2.543 180.129 177.584 0.004 0.000 1.170 256 A CA 2.374 54.414 52.037 0.006 0.000 0.636 256 A CB -0.772 18.232 19.000 0.007 0.000 0.810 256 A HN 0.727 nan 8.150 nan 0.000 0.448 257 S N -1.047 114.654 115.700 0.003 0.000 2.447 257 S HA -0.048 4.422 4.470 0.000 0.000 0.233 257 S C 1.630 176.229 174.600 -0.002 0.000 1.006 257 S CA 1.360 59.560 58.200 -0.000 0.000 0.957 257 S CB -0.393 62.805 63.200 -0.004 0.000 0.773 257 S HN 0.304 nan 8.310 nan 0.000 0.507 258 I N 1.074 121.644 120.570 -0.001 0.000 2.429 258 I HA 0.209 4.379 4.170 0.000 0.000 0.247 258 I C 2.288 178.405 176.117 0.000 0.000 1.099 258 I CA 0.575 61.874 61.300 -0.001 0.000 1.422 258 I CB -0.357 37.642 38.000 -0.002 0.000 1.112 258 I HN 0.240 nan 8.210 nan 0.000 0.430 259 L N -0.009 121.215 121.223 0.002 0.000 2.129 259 L HA -0.229 4.111 4.340 0.000 0.000 0.212 259 L C 2.425 179.297 176.870 0.002 0.000 1.087 259 L CA 1.215 56.057 54.840 0.002 0.000 0.757 259 L CB -0.556 41.505 42.059 0.003 0.000 0.896 259 L HN 0.348 nan 8.230 nan 0.000 0.434 260 L N -0.848 120.376 121.223 0.002 0.000 2.156 260 L HA 0.008 4.348 4.340 0.000 0.000 0.208 260 L C 2.444 179.315 176.870 0.002 0.000 1.095 260 L CA 1.802 56.644 54.840 0.003 0.000 0.770 260 L CB -0.572 41.490 42.059 0.004 0.000 0.914 260 L HN 0.040 nan 8.230 nan 0.000 0.439 261 A N -0.055 122.765 122.820 0.000 0.000 1.897 261 A HA -0.011 4.309 4.320 0.000 0.000 0.215 261 A C 2.224 179.808 177.584 -0.000 0.000 1.181 261 A CA 1.585 53.622 52.037 -0.001 0.000 0.620 261 A CB -0.846 18.152 19.000 -0.003 0.000 0.821 261 A HN 0.491 nan 8.150 nan 0.000 0.443 262 L N -0.434 120.789 121.223 0.000 0.000 2.083 262 L HA -0.164 4.176 4.340 0.000 0.000 0.209 262 L C 2.732 179.603 176.870 0.001 0.000 1.083 262 L CA 1.621 56.461 54.840 0.000 0.000 0.752 262 L CB -0.746 41.313 42.059 0.001 0.000 0.899 262 L HN 0.371 nan 8.230 nan 0.000 0.433 263 T N -1.338 113.217 114.554 0.002 0.000 2.571 263 T HA -0.265 4.085 4.350 0.000 0.000 0.255 263 T C 1.626 176.327 174.700 0.002 0.000 1.100 263 T CA 0.955 63.057 62.100 0.002 0.000 1.199 263 T CB -0.251 68.619 68.868 0.003 0.000 0.870 263 T HN 0.262 nan 8.240 nan 0.000 0.399 264 Q N 0.268 120.070 119.800 0.002 0.000 2.591 264 Q HA 0.068 4.408 4.340 0.000 0.000 0.219 264 Q C 1.843 177.844 176.000 0.001 0.000 0.981 264 Q CA 0.237 56.041 55.803 0.002 0.000 0.945 264 Q CB -0.296 28.444 28.738 0.003 0.000 0.985 264 Q HN 0.450 nan 8.270 nan 0.000 0.542 265 M N -0.041 119.559 119.600 0.001 0.000 2.319 265 M HA -0.102 4.378 4.480 0.000 0.000 0.265 265 M C -0.018 176.282 176.300 0.001 0.000 1.068 265 M CA 0.956 56.256 55.300 0.000 0.000 1.118 265 M CB 0.377 32.977 32.600 -0.000 0.000 1.395 265 M HN 0.071 nan 8.290 nan 0.000 0.435 266 D N -0.667 119.734 120.400 0.001 0.000 2.440 266 D HA 0.228 4.868 4.640 0.000 0.000 0.282 266 D C 0.454 176.755 176.300 0.002 0.000 1.189 266 D CA -0.360 53.640 54.000 0.001 0.000 1.105 266 D CB -0.479 40.322 40.800 0.001 0.000 1.173 266 D HN 0.234 nan 8.370 nan 0.000 0.577 267 Q N -0.836 118.965 119.800 0.002 0.000 1.409 267 Q HA -0.157 4.183 4.340 0.000 0.000 0.359 267 Q C -0.796 175.205 176.000 0.002 0.000 0.955 267 Q CA 1.517 57.321 55.803 0.002 0.000 0.718 267 Q CB -0.805 27.934 28.738 0.003 0.000 4.264 267 Q HN 0.525 nan 8.270 nan 0.000 0.586 268 D N 0.000 120.401 120.400 0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 54.001 54.000 0.002 0.000 0.868 268 D CB 0.000 40.801 40.800 0.002 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683