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 2nzi_1_A DATA FIRST_RESID -1 DATA SEQUENCE AMAPHFKEEL RNLNVRYQSN ATLVCKVTGH PKPIVKWYRQ GKEIIADGLK DATA SEQUENCE YRIQEFKGGY HQLIIASVTD DDATVYQVRA TNQGGSVSGT ASLEVEVPAK DATA SEQUENCE IHLPKTLEGM GAVHALRGEV VSIKIPFSGK PDPVITWQKG QDLIDNNGHY DATA SEQUENCE QVIVTRSFTS LVFPNGVERK DAGFYVVCAK NRFGIDQKTV ELDVADVPDP DATA SEQUENCE PRGVKVSDVS RDSVNLTWTE PASDGGSKIT NYIVEKCATT AERWLRVGQA DATA SEQUENCE RETRYTVINL FGKTSYQFRV IAENKFGLSK PSEPSEPTIT KE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.617 177.584 0.054 0.000 1.274 -1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 -1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 0 M N 0.583 120.241 119.600 0.095 0.000 2.227 0 M HA 0.838 5.318 4.480 0.000 0.000 0.316 0 M C 0.616 176.924 176.300 0.014 0.000 1.144 0 M CA -0.032 55.296 55.300 0.046 0.000 1.121 0 M CB -0.791 31.830 32.600 0.036 0.000 1.440 0 M HN 2.166 nan 8.290 nan 0.000 0.473 1 A N 1.970 124.783 122.820 -0.012 0.000 2.239 1 A HA 0.918 5.238 4.320 0.000 0.000 0.303 1 A C -2.451 175.090 177.584 -0.071 0.000 1.114 1 A CA -1.673 50.341 52.037 -0.038 0.000 0.871 1 A CB 0.122 19.102 19.000 -0.033 0.000 1.201 1 A HN 0.814 nan 8.150 nan 0.000 0.506 2 P HA 0.205 nan 4.420 nan 0.000 0.281 2 P C -1.166 176.021 177.300 -0.188 0.000 1.252 2 P CA 0.549 63.533 63.100 -0.193 0.000 0.778 2 P CB 0.689 32.232 31.700 -0.261 0.000 0.895 3 H N 3.092 121.982 119.070 -0.301 0.000 2.894 3 H HA 0.331 4.887 4.556 0.000 0.000 0.367 3 H C -1.292 173.891 175.328 -0.241 0.000 1.144 3 H CA -0.815 55.086 56.048 -0.246 0.000 1.180 3 H CB 0.936 30.629 29.762 -0.115 0.000 1.758 3 H HN 0.109 nan 8.280 nan 0.000 0.541 4 F N 4.562 124.389 119.950 -0.204 0.000 2.464 4 F HA 0.171 4.698 4.527 0.000 0.000 0.353 4 F C 1.907 177.816 175.800 0.182 0.000 1.191 4 F CA -0.183 57.794 58.000 -0.038 0.000 1.147 4 F CB 0.636 39.556 39.000 -0.134 0.000 1.294 4 F HN 0.526 nan 8.300 nan 0.000 0.583 5 K N 1.685 122.304 120.400 0.364 0.000 2.283 5 K HA -0.046 4.274 4.320 0.000 0.000 0.202 5 K C -0.256 176.468 176.600 0.207 0.000 1.048 5 K CA 1.242 57.675 56.287 0.242 0.000 0.948 5 K CB 0.255 32.815 32.500 0.099 0.000 0.742 5 K HN 0.602 nan 8.250 nan 0.000 0.458 6 E N 0.766 121.096 120.200 0.218 0.000 2.294 6 E HA 0.103 4.453 4.350 0.000 0.000 0.272 6 E C -1.144 175.517 176.600 0.103 0.000 0.896 6 E CA -0.402 56.095 56.400 0.162 0.000 0.802 6 E CB 1.934 31.748 29.700 0.189 0.000 1.267 6 E HN 0.188 nan 8.360 nan 0.000 0.406 7 E N 1.214 121.418 120.200 0.005 0.000 3.056 7 E HA 0.141 4.491 4.350 0.000 0.000 0.275 7 E C -0.269 176.226 176.600 -0.175 0.000 1.468 7 E CA -0.485 55.799 56.400 -0.193 0.000 1.219 7 E CB 0.577 30.190 29.700 -0.145 0.000 1.119 7 E HN 0.123 nan 8.360 nan 0.000 0.710 8 L N 1.445 122.529 121.223 -0.231 0.000 2.264 8 L HA 0.155 4.495 4.340 0.000 0.000 0.289 8 L C -0.420 176.434 176.870 -0.028 0.000 1.044 8 L CA -0.005 54.778 54.840 -0.095 0.000 0.807 8 L CB 0.737 42.732 42.059 -0.106 0.000 1.192 8 L HN 0.234 nan 8.230 nan 0.000 0.425 9 R N 3.264 123.772 120.500 0.015 0.000 2.216 9 R HA 0.230 4.570 4.340 0.000 0.000 0.332 9 R C -0.142 176.173 176.300 0.025 0.000 1.056 9 R CA -0.663 55.447 56.100 0.017 0.000 0.901 9 R CB 0.175 30.487 30.300 0.020 0.000 1.039 9 R HN 0.546 nan 8.270 nan 0.000 0.456 10 N N 1.952 120.667 118.700 0.024 0.000 2.307 10 N HA 0.141 4.881 4.740 0.000 0.000 0.230 10 N C -0.454 175.069 175.510 0.021 0.000 1.297 10 N CA 0.224 53.294 53.050 0.034 0.000 0.884 10 N CB 0.417 38.923 38.487 0.032 0.000 1.115 10 N HN 0.282 nan 8.380 nan 0.000 0.436 11 L N -1.280 119.956 121.223 0.022 0.000 2.612 11 L HA 0.562 4.902 4.340 0.000 0.000 0.256 11 L C -1.452 175.414 176.870 -0.007 0.000 0.949 11 L CA -1.044 53.796 54.840 0.000 0.000 0.867 11 L CB 0.739 42.791 42.059 -0.012 0.000 1.417 11 L HN 0.335 nan 8.230 nan 0.000 0.414 12 N N 0.970 119.651 118.700 -0.031 0.000 2.372 12 N HA 0.804 5.544 4.740 0.000 0.000 0.291 12 N C -0.872 174.608 175.510 -0.050 0.000 1.024 12 N CA -0.343 52.675 53.050 -0.054 0.000 0.873 12 N CB 2.953 41.376 38.487 -0.107 0.000 1.206 12 N HN 0.573 nan 8.380 nan 0.000 0.486 13 V N 1.489 121.380 119.914 -0.037 0.000 3.046 13 V HA 0.488 4.608 4.120 0.000 0.000 0.316 13 V C 0.388 176.477 176.094 -0.008 0.000 1.104 13 V CA -0.992 61.291 62.300 -0.028 0.000 1.006 13 V CB 2.292 34.098 31.823 -0.029 0.000 1.058 13 V HN 0.495 nan 8.190 nan 0.000 0.440 14 R N 0.555 121.057 120.500 0.004 0.000 2.441 14 R HA 0.321 4.661 4.340 0.000 0.000 0.284 14 R C -0.758 175.592 176.300 0.084 0.000 1.070 14 R CA -0.532 55.596 56.100 0.048 0.000 1.047 14 R CB 0.499 30.823 30.300 0.039 0.000 1.016 14 R HN 0.696 nan 8.270 nan 0.000 0.477 15 Y N 2.932 123.237 120.300 0.008 0.000 2.916 15 Y HA -0.315 4.235 4.550 0.000 0.000 0.344 15 Y C 0.608 176.512 175.900 0.007 0.000 1.282 15 Y CA 1.440 59.549 58.100 0.016 0.000 1.604 15 Y CB 0.017 38.498 38.460 0.035 0.000 1.207 15 Y HN 0.744 nan 8.280 nan 0.000 0.561 16 Q N 1.829 121.338 119.800 -0.485 0.000 2.465 16 Q HA -0.292 4.048 4.340 0.000 0.000 0.248 16 Q C 0.178 176.078 176.000 -0.166 0.000 0.819 16 Q CA 0.936 56.521 55.803 -0.363 0.000 1.219 16 Q CB -1.485 27.076 28.738 -0.295 0.000 1.472 16 Q HN 0.625 nan 8.270 nan 0.000 0.630 17 S N -0.429 115.200 115.700 -0.117 0.000 2.686 17 S HA 0.407 4.877 4.470 0.000 0.000 0.270 17 S C -0.040 174.504 174.600 -0.094 0.000 1.194 17 S CA -0.495 57.660 58.200 -0.076 0.000 0.990 17 S CB 0.764 63.937 63.200 -0.045 0.000 1.029 17 S HN 0.341 nan 8.310 nan 0.000 0.560 18 N N 0.776 119.427 118.700 -0.081 0.000 2.419 18 N HA 0.513 5.253 4.740 0.000 0.000 0.277 18 N C -0.866 174.590 175.510 -0.089 0.000 1.006 18 N CA -0.535 52.460 53.050 -0.092 0.000 0.923 18 N CB 1.417 39.853 38.487 -0.084 0.000 1.140 18 N HN 0.631 nan 8.380 nan 0.000 0.488 19 A N 1.943 124.699 122.820 -0.106 0.000 2.316 19 A HA 0.502 4.822 4.320 0.000 0.000 0.284 19 A C -0.028 177.475 177.584 -0.135 0.000 1.115 19 A CA -0.064 51.904 52.037 -0.114 0.000 0.812 19 A CB 0.988 19.909 19.000 -0.132 0.000 1.064 19 A HN 0.488 nan 8.150 nan 0.000 0.489 20 T N 2.245 116.726 114.554 -0.122 0.000 2.937 20 T HA 0.538 4.888 4.350 0.000 0.000 0.297 20 T C -1.018 173.613 174.700 -0.115 0.000 0.991 20 T CA -0.194 61.831 62.100 -0.125 0.000 0.990 20 T CB 0.222 69.041 68.868 -0.082 0.000 0.991 20 T HN 0.477 nan 8.240 nan 0.000 0.440 21 L N 4.274 125.394 121.223 -0.171 0.000 2.333 21 L HA 0.893 5.233 4.340 0.000 0.000 0.280 21 L C -0.466 176.404 176.870 0.000 0.000 1.004 21 L CA -1.043 53.743 54.840 -0.090 0.000 0.820 21 L CB 1.863 43.839 42.059 -0.138 0.000 1.247 21 L HN 0.338 nan 8.230 nan 0.000 0.416 22 V N 3.039 123.052 119.914 0.165 0.000 3.159 22 V HA 0.842 4.962 4.120 0.000 0.000 0.308 22 V C -1.163 175.130 176.094 0.333 0.000 1.190 22 V CA -0.397 62.086 62.300 0.305 0.000 1.037 22 V CB 2.342 34.297 31.823 0.219 0.000 1.060 22 V HN 1.065 nan 8.190 nan 0.000 0.437 23 C N 2.725 122.274 119.300 0.416 0.000 3.312 23 C HA 0.701 5.162 4.460 0.000 0.000 0.332 23 C C -1.205 174.037 174.990 0.420 0.000 1.340 23 C CA -1.201 58.011 59.018 0.324 0.000 1.265 23 C CB 1.166 29.008 27.740 0.170 0.000 1.563 23 C HN 1.156 nan 8.230 nan 0.000 0.471 24 K N 1.676 122.271 120.400 0.325 0.000 2.339 24 K HA 0.718 5.038 4.320 0.000 0.000 0.264 24 K C -1.178 175.524 176.600 0.170 0.000 0.986 24 K CA -0.335 56.045 56.287 0.154 0.000 0.866 24 K CB 1.494 34.001 32.500 0.011 0.000 1.103 24 K HN 0.703 nan 8.250 nan 0.000 0.441 25 V N 2.924 122.901 119.914 0.105 0.000 2.532 25 V HA 0.391 4.511 4.120 0.000 0.000 0.295 25 V C 0.147 176.190 176.094 -0.085 0.000 1.041 25 V CA -0.502 61.787 62.300 -0.019 0.000 0.926 25 V CB 1.748 33.453 31.823 -0.196 0.000 0.992 25 V HN 0.887 nan 8.190 nan 0.000 0.457 26 T N 2.140 116.628 114.554 -0.111 0.000 2.916 26 T HA 0.877 5.227 4.350 0.000 0.000 0.292 26 T C -0.381 174.205 174.700 -0.190 0.000 1.064 26 T CA 0.300 62.313 62.100 -0.144 0.000 1.011 26 T CB 1.654 70.461 68.868 -0.102 0.000 1.152 26 T HN 1.597 nan 8.240 nan 0.000 0.510 27 G N 1.808 110.433 108.800 -0.291 0.000 2.335 27 G HA2 0.289 4.249 3.960 0.000 0.000 0.592 27 G HA3 0.289 4.249 3.960 0.000 0.000 0.592 27 G C -2.040 172.604 174.900 -0.427 0.000 1.442 27 G CA -0.881 44.054 45.100 -0.275 0.000 0.976 27 G HN 0.892 nan 8.290 nan 0.000 0.652 28 H N 0.934 119.982 119.070 -0.037 0.000 2.689 28 H HA 0.539 5.095 4.556 0.000 0.000 0.346 28 H C -2.185 173.126 175.328 -0.029 0.000 1.037 28 H CA -0.972 55.059 56.048 -0.029 0.000 1.234 28 H CB 2.670 32.418 29.762 -0.023 0.000 1.572 28 H HN 0.547 nan 8.280 nan 0.000 0.524 29 P HA 0.057 nan 4.420 nan 0.000 0.274 29 P C -0.022 177.295 177.300 0.027 0.000 1.256 29 P CA -0.651 62.518 63.100 0.116 0.000 0.795 29 P CB 1.584 33.322 31.700 0.063 0.000 1.038 30 K N 1.812 122.229 120.400 0.027 0.000 2.441 30 K HA -0.017 4.303 4.320 0.000 0.000 0.273 30 K C -1.967 174.605 176.600 -0.047 0.000 1.090 30 K CA -0.608 55.659 56.287 -0.033 0.000 1.158 30 K CB -0.820 31.689 32.500 0.014 0.000 0.847 30 K HN 0.289 nan 8.250 nan 0.000 0.483 31 P HA 0.018 nan 4.420 nan 0.000 0.269 31 P C -0.552 176.683 177.300 -0.108 0.000 1.215 31 P CA 0.059 63.083 63.100 -0.126 0.000 0.780 31 P CB 0.514 32.089 31.700 -0.208 0.000 0.898 32 I N 1.710 122.220 120.570 -0.101 0.000 2.315 32 I HA 0.204 4.374 4.170 0.000 0.000 0.291 32 I C -0.140 175.899 176.117 -0.131 0.000 1.006 32 I CA -0.574 60.685 61.300 -0.069 0.000 1.265 32 I CB 0.974 38.950 38.000 -0.039 0.000 1.387 32 I HN -0.038 nan 8.210 nan 0.000 0.475 33 V N 7.109 126.935 119.914 -0.147 0.000 2.581 33 V HA 0.494 4.614 4.120 0.000 0.000 0.303 33 V C -0.039 175.969 176.094 -0.143 0.000 1.041 33 V CA -0.727 61.423 62.300 -0.250 0.000 0.907 33 V CB 1.978 33.466 31.823 -0.558 0.000 0.994 33 V HN 0.656 nan 8.190 nan 0.000 0.442 34 K N 2.604 122.876 120.400 -0.212 0.000 2.498 34 K HA 0.478 4.798 4.320 0.000 0.000 0.254 34 K C -1.873 174.520 176.600 -0.344 0.000 0.933 34 K CA -0.610 55.563 56.287 -0.191 0.000 0.806 34 K CB 2.587 35.018 32.500 -0.114 0.000 1.301 34 K HN 0.573 nan 8.250 nan 0.000 0.432 35 W N 1.504 122.668 121.300 -0.227 0.000 2.512 35 W HA 0.461 5.121 4.660 0.000 0.000 0.335 35 W C -0.481 175.750 176.519 -0.481 0.000 1.088 35 W CA -0.299 56.952 57.345 -0.157 0.000 1.236 35 W CB 0.758 30.177 29.460 -0.070 0.000 1.307 35 W HN 0.413 nan 8.180 nan 0.000 0.567 36 Y N 1.277 121.733 120.300 0.259 0.000 2.512 36 Y HA 0.503 5.053 4.550 0.000 0.000 0.348 36 Y C 0.034 176.013 175.900 0.130 0.000 0.990 36 Y CA -1.592 56.586 58.100 0.129 0.000 1.033 36 Y CB 1.943 40.437 38.460 0.055 0.000 1.259 36 Y HN 0.196 nan 8.280 nan 0.000 0.461 37 R N 2.589 123.162 120.500 0.121 0.000 2.409 37 R HA 0.285 4.625 4.340 0.000 0.000 0.313 37 R C -0.849 175.390 176.300 -0.103 0.000 0.953 37 R CA -0.325 55.690 56.100 -0.141 0.000 0.849 37 R CB 0.892 31.114 30.300 -0.130 0.000 1.171 37 R HN 1.029 nan 8.270 nan 0.000 0.458 38 Q N 2.599 122.305 119.800 -0.156 0.000 2.481 38 Q HA -0.243 4.097 4.340 0.000 0.000 0.272 38 Q C 0.620 176.612 176.000 -0.014 0.000 1.157 38 Q CA 1.060 56.813 55.803 -0.083 0.000 0.935 38 Q CB -1.422 27.271 28.738 -0.076 0.000 1.338 38 Q HN 1.202 nan 8.270 nan 0.000 0.494 39 G N 0.176 108.996 108.800 0.032 0.000 2.225 39 G HA2 -0.369 3.591 3.960 0.000 0.000 0.254 39 G HA3 -0.369 3.591 3.960 0.000 0.000 0.254 39 G C 0.060 175.057 174.900 0.161 0.000 0.988 39 G CA 0.549 45.672 45.100 0.038 0.000 0.625 39 G HN 0.319 nan 8.290 nan 0.000 0.527 40 K N 1.377 121.879 120.400 0.169 0.000 2.227 40 K HA 0.436 4.756 4.320 0.000 0.000 0.280 40 K C 0.363 177.076 176.600 0.187 0.000 1.041 40 K CA -0.527 55.864 56.287 0.172 0.000 0.905 40 K CB 0.631 33.172 32.500 0.069 0.000 1.068 40 K HN 0.311 nan 8.250 nan 0.000 0.470 41 E N 4.490 124.775 120.200 0.141 0.000 2.465 41 E HA -0.034 4.316 4.350 0.000 0.000 0.260 41 E C -0.494 175.978 176.600 -0.214 0.000 0.980 41 E CA -0.055 56.156 56.400 -0.316 0.000 0.927 41 E CB 0.512 30.047 29.700 -0.274 0.000 0.934 41 E HN 0.475 nan 8.360 nan 0.000 0.459 42 I N 5.555 125.958 120.570 -0.279 0.000 2.474 42 I HA 0.145 4.315 4.170 0.000 0.000 0.287 42 I C 0.125 176.152 176.117 -0.151 0.000 1.048 42 I CA -0.295 60.865 61.300 -0.234 0.000 1.383 42 I CB 0.827 38.644 38.000 -0.305 0.000 1.412 42 I HN 0.453 nan 8.210 nan 0.000 0.531 43 I N 6.116 126.630 120.570 -0.095 0.000 2.437 43 I HA 0.317 4.487 4.170 0.000 0.000 0.279 43 I C 0.433 176.557 176.117 0.012 0.000 1.028 43 I CA -0.591 60.690 61.300 -0.031 0.000 1.142 43 I CB 1.381 39.376 38.000 -0.009 0.000 1.266 43 I HN 0.602 nan 8.210 nan 0.000 0.461 44 A N 4.670 127.500 122.820 0.017 0.000 2.566 44 A HA 0.023 4.343 4.320 0.000 0.000 0.245 44 A C 0.999 178.623 177.584 0.067 0.000 1.056 44 A CA 0.151 52.227 52.037 0.064 0.000 0.757 44 A CB -0.001 19.018 19.000 0.031 0.000 0.979 44 A HN 0.833 nan 8.150 nan 0.000 0.508 45 D N 1.855 122.314 120.400 0.098 0.000 2.379 45 D HA 0.197 4.837 4.640 0.000 0.000 0.208 45 D C 1.114 177.431 176.300 0.027 0.000 1.065 45 D CA 0.815 54.849 54.000 0.057 0.000 0.848 45 D CB -0.293 40.545 40.800 0.064 0.000 0.949 45 D HN 1.353 nan 8.370 nan 0.000 0.509 46 G N 0.717 109.534 108.800 0.028 0.000 2.189 46 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 46 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 46 G C 0.762 175.649 174.900 -0.021 0.000 0.975 46 G CA 0.894 45.993 45.100 -0.000 0.000 0.644 46 G HN 0.439 nan 8.290 nan 0.000 0.537 47 L N -1.336 119.869 121.223 -0.030 0.000 2.630 47 L HA 0.368 4.708 4.340 0.000 0.000 0.180 47 L C 2.451 179.247 176.870 -0.122 0.000 1.221 47 L CA 1.121 55.923 54.840 -0.063 0.000 0.853 47 L CB -0.370 41.657 42.059 -0.054 0.000 1.172 47 L HN 0.107 nan 8.230 nan 0.000 0.508 48 K N -0.250 120.035 120.400 -0.191 0.000 2.076 48 K HA -0.018 4.302 4.320 0.000 0.000 0.204 48 K C -0.379 175.921 176.600 -0.499 0.000 1.051 48 K CA 1.230 57.271 56.287 -0.409 0.000 0.949 48 K CB -0.054 32.080 32.500 -0.611 0.000 0.726 48 K HN 0.061 nan 8.250 nan 0.000 0.443 49 Y N -0.105 120.162 120.300 -0.055 0.000 2.468 49 Y HA 0.531 5.081 4.550 0.000 0.000 0.342 49 Y C -0.376 175.469 175.900 -0.093 0.000 1.021 49 Y CA -1.104 56.946 58.100 -0.084 0.000 1.079 49 Y CB 1.836 40.258 38.460 -0.064 0.000 1.226 49 Y HN -0.183 nan 8.280 nan 0.000 0.460 50 R N 3.160 123.683 120.500 0.037 0.000 2.515 50 R HA 0.614 4.954 4.340 0.000 0.000 0.291 50 R C -2.084 174.149 176.300 -0.111 0.000 1.046 50 R CA -0.495 55.586 56.100 -0.031 0.000 0.914 50 R CB 1.139 31.412 30.300 -0.044 0.000 1.191 50 R HN 0.845 nan 8.270 nan 0.000 0.435 51 I N 4.367 124.877 120.570 -0.100 0.000 2.378 51 I HA 0.315 4.485 4.170 0.000 0.000 0.291 51 I C -0.295 175.762 176.117 -0.100 0.000 0.992 51 I CA -0.473 60.743 61.300 -0.140 0.000 1.154 51 I CB 1.997 39.976 38.000 -0.035 0.000 1.315 51 I HN 0.537 nan 8.210 nan 0.000 0.448 52 Q N 5.636 125.348 119.800 -0.147 0.000 2.587 52 Q HA 0.668 5.008 4.340 0.000 0.000 0.293 52 Q C -1.308 174.455 176.000 -0.396 0.000 1.083 52 Q CA -1.086 54.541 55.803 -0.293 0.000 0.792 52 Q CB 2.936 31.420 28.738 -0.425 0.000 1.484 52 Q HN 0.626 nan 8.270 nan 0.000 0.446 53 E N 0.104 119.880 120.200 -0.707 0.000 2.413 53 E HA 0.672 5.022 4.350 0.000 0.000 0.277 53 E C -1.460 174.602 176.600 -0.896 0.000 0.958 53 E CA -0.771 55.195 56.400 -0.722 0.000 0.779 53 E CB 1.566 30.851 29.700 -0.692 0.000 1.278 53 E HN 0.348 nan 8.360 nan 0.000 0.456 54 F N 0.508 120.459 119.950 0.003 0.000 2.576 54 F HA 0.324 4.851 4.527 0.000 0.000 0.313 54 F C -0.636 175.245 175.800 0.134 0.000 1.078 54 F CA -1.379 56.667 58.000 0.077 0.000 0.921 54 F CB 1.702 40.759 39.000 0.096 0.000 1.232 54 F HN 0.318 nan 8.300 nan 0.000 0.459 55 K N 0.329 120.895 120.400 0.276 0.000 2.513 55 K HA 0.359 4.679 4.320 0.000 0.000 0.275 55 K C 0.697 177.449 176.600 0.254 0.000 1.025 55 K CA 0.615 57.019 56.287 0.196 0.000 1.125 55 K CB -0.895 31.699 32.500 0.156 0.000 0.843 55 K HN 1.057 nan 8.250 nan 0.000 0.486 56 G N 0.802 109.678 108.800 0.128 0.000 2.148 56 G HA2 0.154 4.114 3.960 0.000 0.000 0.157 56 G HA3 0.154 4.114 3.960 0.000 0.000 0.157 56 G C 0.755 175.522 174.900 -0.222 0.000 1.012 56 G CA -0.047 45.065 45.100 0.019 0.000 0.677 56 G HN 1.642 nan 8.290 nan 0.000 0.506 57 G N -1.260 107.500 108.800 -0.066 0.000 2.198 57 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 57 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 57 G C 0.234 175.157 174.900 0.039 0.000 1.025 57 G CA 0.758 45.848 45.100 -0.018 0.000 0.769 57 G HN 1.272 nan 8.290 nan 0.000 0.507 58 Y N 0.758 121.192 120.300 0.223 0.000 2.304 58 Y HA 0.593 5.143 4.550 0.000 0.000 0.328 58 Y C 1.070 177.066 175.900 0.159 0.000 1.123 58 Y CA -0.431 57.841 58.100 0.285 0.000 1.218 58 Y CB 0.969 39.623 38.460 0.324 0.000 1.207 58 Y HN 0.278 nan 8.280 nan 0.000 0.495 59 H N 2.861 122.200 119.070 0.448 0.000 2.667 59 H HA 0.318 4.874 4.556 0.000 0.000 0.353 59 H C -1.196 174.497 175.328 0.607 0.000 1.072 59 H CA -0.778 55.537 56.048 0.444 0.000 1.214 59 H CB 2.432 32.432 29.762 0.397 0.000 1.600 59 H HN 0.632 nan 8.280 nan 0.000 0.527 60 Q N 3.246 123.319 119.800 0.455 0.000 2.389 60 Q HA 0.420 4.760 4.340 0.000 0.000 0.277 60 Q C -1.766 173.975 176.000 -0.431 0.000 1.082 60 Q CA -0.836 55.048 55.803 0.135 0.000 0.810 60 Q CB 2.836 31.689 28.738 0.192 0.000 1.374 60 Q HN 0.483 nan 8.270 nan 0.000 0.422 61 L N 5.430 126.092 121.223 -0.935 0.000 2.341 61 L HA 0.598 4.938 4.340 0.000 0.000 0.278 61 L C -1.499 175.071 176.870 -0.500 0.000 1.005 61 L CA -0.726 53.490 54.840 -1.040 0.000 0.818 61 L CB 1.441 42.505 42.059 -1.659 0.000 1.259 61 L HN 0.790 nan 8.230 nan 0.000 0.418 62 I N 5.750 126.135 120.570 -0.308 0.000 2.406 62 I HA 0.395 4.565 4.170 0.000 0.000 0.290 62 I C -0.423 175.618 176.117 -0.127 0.000 0.999 62 I CA -0.500 60.688 61.300 -0.187 0.000 1.124 62 I CB 2.266 40.196 38.000 -0.118 0.000 1.289 62 I HN 0.466 nan 8.210 nan 0.000 0.441 63 I N 5.825 126.312 120.570 -0.138 0.000 2.330 63 I HA 0.467 4.637 4.170 0.000 0.000 0.289 63 I C 0.476 176.500 176.117 -0.156 0.000 1.001 63 I CA -0.438 60.791 61.300 -0.118 0.000 1.193 63 I CB 1.611 39.549 38.000 -0.105 0.000 1.345 63 I HN 0.580 nan 8.210 nan 0.000 0.461 64 A N 4.328 127.033 122.820 -0.193 0.000 2.371 64 A HA 0.465 4.785 4.320 0.000 0.000 0.257 64 A C 0.823 178.303 177.584 -0.173 0.000 1.089 64 A CA -0.071 51.867 52.037 -0.164 0.000 0.794 64 A CB 0.178 19.085 19.000 -0.154 0.000 1.029 64 A HN 1.089 nan 8.150 nan 0.000 0.488 65 S N -0.371 115.239 115.700 -0.150 0.000 3.292 65 S HA -0.124 4.346 4.470 0.000 0.000 0.360 65 S C -0.010 174.465 174.600 -0.209 0.000 0.930 65 S CA 0.228 58.324 58.200 -0.173 0.000 1.317 65 S CB -2.544 60.561 63.200 -0.159 0.000 0.920 65 S HN 1.445 nan 8.310 nan 0.000 0.540 66 V N 3.310 123.110 119.914 -0.190 0.000 2.458 66 V HA 0.356 4.476 4.120 0.000 0.000 0.287 66 V C 1.457 177.384 176.094 -0.278 0.000 1.009 66 V CA 0.782 62.983 62.300 -0.165 0.000 1.091 66 V CB -0.107 31.657 31.823 -0.098 0.000 0.960 66 V HN 1.018 nan 8.190 nan 0.000 0.476 67 T N 0.396 114.821 114.554 -0.214 0.000 2.844 67 T HA 0.323 4.673 4.350 0.000 0.000 0.274 67 T C 0.897 175.621 174.700 0.041 0.000 0.991 67 T CA -0.099 61.862 62.100 -0.232 0.000 0.983 67 T CB 1.316 70.095 68.868 -0.147 0.000 1.310 67 T HN 0.459 nan 8.240 nan 0.000 0.596 68 D N -0.127 120.383 120.400 0.184 0.000 2.144 68 D HA -0.137 4.503 4.640 0.000 0.000 0.199 68 D C 1.586 177.953 176.300 0.113 0.000 0.984 68 D CA 1.445 55.547 54.000 0.170 0.000 0.834 68 D CB -0.495 40.412 40.800 0.178 0.000 0.955 68 D HN 0.712 nan 8.370 nan 0.000 0.465 69 D N -0.745 119.710 120.400 0.092 0.000 2.311 69 D HA -0.124 4.516 4.640 0.000 0.000 0.212 69 D C 0.800 177.161 176.300 0.100 0.000 0.972 69 D CA 1.017 55.065 54.000 0.080 0.000 0.887 69 D CB 0.087 40.926 40.800 0.064 0.000 0.915 69 D HN 0.275 nan 8.370 nan 0.000 0.497 70 D N -0.506 119.965 120.400 0.117 0.000 2.369 70 D HA 0.105 4.745 4.640 0.000 0.000 0.211 70 D C 0.316 176.763 176.300 0.244 0.000 1.077 70 D CA 0.063 54.187 54.000 0.206 0.000 0.842 70 D CB 0.393 41.291 40.800 0.164 0.000 0.947 70 D HN 0.135 nan 8.370 nan 0.000 0.509 71 A N 1.726 124.642 122.820 0.160 0.000 3.056 71 A HA 0.394 4.714 4.320 0.000 0.000 0.274 71 A C 0.826 178.482 177.584 0.120 0.000 1.661 71 A CA -0.089 52.041 52.037 0.156 0.000 1.363 71 A CB -0.642 18.434 19.000 0.126 0.000 1.139 71 A HN 0.187 nan 8.150 nan 0.000 0.598 72 T N -2.764 111.858 114.554 0.113 0.000 2.565 72 T HA 0.606 4.956 4.350 0.000 0.000 0.266 72 T C -0.394 174.272 174.700 -0.057 0.000 0.905 72 T CA -0.493 61.600 62.100 -0.012 0.000 1.122 72 T CB 0.490 69.295 68.868 -0.106 0.000 1.437 72 T HN 0.223 nan 8.240 nan 0.000 0.506 73 V N 1.123 120.936 119.914 -0.168 0.000 2.539 73 V HA 0.549 4.669 4.120 0.000 0.000 0.292 73 V C -1.245 174.652 176.094 -0.328 0.000 1.045 73 V CA -0.554 61.680 62.300 -0.111 0.000 0.945 73 V CB 0.555 32.353 31.823 -0.042 0.000 0.993 73 V HN 0.770 nan 8.190 nan 0.000 0.464 74 Y N 2.348 122.710 120.300 0.102 0.000 2.425 74 Y HA 0.656 5.206 4.550 0.000 0.000 0.344 74 Y C 0.019 176.017 175.900 0.164 0.000 0.969 74 Y CA -0.816 57.377 58.100 0.154 0.000 1.052 74 Y CB 2.119 40.685 38.460 0.178 0.000 1.215 74 Y HN 0.545 nan 8.280 nan 0.000 0.451 75 Q N 1.404 121.411 119.800 0.345 0.000 2.377 75 Q HA 0.724 5.064 4.340 0.000 0.000 0.271 75 Q C -1.459 174.707 176.000 0.278 0.000 1.077 75 Q CA -0.939 55.002 55.803 0.228 0.000 0.820 75 Q CB 3.138 31.931 28.738 0.092 0.000 1.347 75 Q HN 0.492 nan 8.270 nan 0.000 0.444 76 V N 1.802 121.753 119.914 0.061 0.000 2.680 76 V HA 0.748 4.868 4.120 0.000 0.000 0.309 76 V C -1.398 174.700 176.094 0.007 0.000 1.052 76 V CA -0.632 61.549 62.300 -0.199 0.000 0.908 76 V CB 1.843 33.293 31.823 -0.622 0.000 1.001 76 V HN 0.742 nan 8.190 nan 0.000 0.431 77 R N 4.305 124.787 120.500 -0.030 0.000 2.621 77 R HA 0.839 5.179 4.340 0.000 0.000 0.284 77 R C -1.250 174.966 176.300 -0.141 0.000 0.998 77 R CA -0.190 55.904 56.100 -0.010 0.000 0.895 77 R CB 2.084 32.396 30.300 0.021 0.000 1.195 77 R HN 0.931 nan 8.270 nan 0.000 0.450 78 A N 1.873 124.545 122.820 -0.247 0.000 2.371 78 A HA 0.682 5.002 4.320 0.000 0.000 0.311 78 A C -0.943 176.493 177.584 -0.246 0.000 1.068 78 A CA -0.585 51.260 52.037 -0.319 0.000 0.744 78 A CB 1.756 20.446 19.000 -0.517 0.000 1.239 78 A HN 0.745 nan 8.150 nan 0.000 0.435 79 T N -0.036 114.412 114.554 -0.177 0.000 2.956 79 T HA 0.723 5.073 4.350 0.000 0.000 0.312 79 T C -1.076 173.565 174.700 -0.099 0.000 1.151 79 T CA -0.802 61.221 62.100 -0.129 0.000 1.024 79 T CB 1.591 70.407 68.868 -0.087 0.000 1.140 79 T HN 1.181 nan 8.240 nan 0.000 0.473 80 N N 1.241 119.891 118.700 -0.083 0.000 2.647 80 N HA 0.297 5.037 4.740 0.000 0.000 0.266 80 N C 0.838 176.323 175.510 -0.042 0.000 1.373 80 N CA -0.977 52.040 53.050 -0.056 0.000 0.807 80 N CB 1.379 39.834 38.487 -0.054 0.000 1.513 80 N HN 0.577 nan 8.380 nan 0.000 0.505 81 Q N 0.122 119.906 119.800 -0.026 0.000 2.197 81 Q HA -0.078 4.262 4.340 0.000 0.000 0.211 81 Q C 1.402 177.389 176.000 -0.022 0.000 0.993 81 Q CA 2.688 58.479 55.803 -0.020 0.000 0.883 81 Q CB -0.891 27.840 28.738 -0.011 0.000 0.916 81 Q HN 0.889 nan 8.270 nan 0.000 0.418 82 G N -1.875 106.911 108.800 -0.024 0.000 2.603 82 G HA2 0.401 4.361 3.960 0.000 0.000 0.214 82 G HA3 0.401 4.361 3.960 0.000 0.000 0.214 82 G C 0.410 175.290 174.900 -0.034 0.000 1.140 82 G CA 0.308 45.394 45.100 -0.023 0.000 0.800 82 G HN 0.592 nan 8.290 nan 0.000 0.533 83 G N -1.582 107.188 108.800 -0.050 0.000 2.619 83 G HA2 0.488 4.448 3.960 0.000 0.000 0.305 83 G HA3 0.488 4.448 3.960 0.000 0.000 0.305 83 G C -1.568 173.279 174.900 -0.088 0.000 1.330 83 G CA 0.298 45.359 45.100 -0.065 0.000 0.789 83 G HN 0.687 nan 8.290 nan 0.000 0.487 84 S N -1.154 114.482 115.700 -0.106 0.000 2.550 84 S HA 0.495 4.965 4.470 0.000 0.000 0.274 84 S C -1.471 173.041 174.600 -0.147 0.000 1.110 84 S CA -0.269 57.853 58.200 -0.129 0.000 1.013 84 S CB 0.952 64.095 63.200 -0.095 0.000 1.152 84 S HN 1.642 nan 8.310 nan 0.000 0.450 85 V N 4.179 123.956 119.914 -0.227 0.000 2.919 85 V HA 1.004 5.124 4.120 0.000 0.000 0.316 85 V C -0.277 175.734 176.094 -0.138 0.000 1.077 85 V CA 0.225 62.394 62.300 -0.218 0.000 0.977 85 V CB 2.124 33.719 31.823 -0.380 0.000 1.039 85 V HN 1.155 nan 8.190 nan 0.000 0.441 86 S N 3.432 119.184 115.700 0.087 0.000 2.595 86 S HA 0.961 5.431 4.470 0.000 0.000 0.281 86 S C -0.503 174.276 174.600 0.299 0.000 1.117 86 S CA 0.038 58.364 58.200 0.211 0.000 0.873 86 S CB 1.788 64.998 63.200 0.017 0.000 1.108 86 S HN 1.678 nan 8.310 nan 0.000 0.477 87 G N 0.319 109.182 108.800 0.106 0.000 2.694 87 G HA2 0.783 4.743 3.960 0.000 0.000 0.290 87 G HA3 0.783 4.743 3.960 0.000 0.000 0.290 87 G C -0.812 174.049 174.900 -0.064 0.000 1.386 87 G CA -0.269 44.755 45.100 -0.126 0.000 0.872 87 G HN 1.438 nan 8.290 nan 0.000 0.475 88 T N -3.029 111.494 114.554 -0.052 0.000 2.883 88 T HA 0.874 5.224 4.350 0.000 0.000 0.301 88 T C -0.623 174.108 174.700 0.052 0.000 1.158 88 T CA -0.215 61.904 62.100 0.031 0.000 1.007 88 T CB 1.916 70.800 68.868 0.026 0.000 1.186 88 T HN 2.078 nan 8.240 nan 0.000 0.499 89 A N 0.863 123.761 122.820 0.130 0.000 2.574 89 A HA 0.803 5.123 4.320 0.000 0.000 0.297 89 A C -0.602 177.096 177.584 0.190 0.000 1.062 89 A CA -0.834 51.286 52.037 0.137 0.000 0.686 89 A CB 1.881 20.971 19.000 0.151 0.000 1.285 89 A HN 0.835 nan 8.150 nan 0.000 0.403 90 S N 0.519 116.304 115.700 0.142 0.000 2.478 90 S HA 0.579 5.049 4.470 0.000 0.000 0.312 90 S C -0.877 173.811 174.600 0.148 0.000 1.094 90 S CA -0.371 57.919 58.200 0.151 0.000 1.081 90 S CB 0.846 64.101 63.200 0.093 0.000 1.007 90 S HN 0.759 nan 8.310 nan 0.000 0.475 91 L N 4.489 125.838 121.223 0.210 0.000 2.307 91 L HA 0.622 4.962 4.340 0.000 0.000 0.282 91 L C -0.502 176.440 176.870 0.119 0.000 1.051 91 L CA 0.364 55.297 54.840 0.155 0.000 0.804 91 L CB 0.806 43.000 42.059 0.225 0.000 1.197 91 L HN 0.521 nan 8.230 nan 0.000 0.431 92 E N 3.878 124.119 120.200 0.069 0.000 2.331 92 E HA 0.381 4.731 4.350 0.000 0.000 0.275 92 E C -1.484 175.132 176.600 0.027 0.000 0.895 92 E CA -0.620 55.813 56.400 0.055 0.000 0.753 92 E CB 2.387 32.106 29.700 0.032 0.000 1.216 92 E HN 0.302 nan 8.360 nan 0.000 0.434 93 V N 2.560 122.508 119.914 0.057 0.000 2.333 93 V HA 0.259 4.379 4.120 0.000 0.000 0.274 93 V C -0.143 175.951 176.094 -0.000 0.000 1.028 93 V CA -0.384 61.952 62.300 0.060 0.000 0.851 93 V CB 0.747 32.674 31.823 0.174 0.000 1.000 93 V HN 0.496 nan 8.190 nan 0.000 0.456 94 E N 4.502 124.614 120.200 -0.147 0.000 2.402 94 E HA 0.461 4.811 4.350 0.000 0.000 0.244 94 E C -1.421 174.986 176.600 -0.322 0.000 0.945 94 E CA -0.424 55.714 56.400 -0.437 0.000 0.774 94 E CB 2.305 31.364 29.700 -1.069 0.000 1.296 94 E HN 0.441 nan 8.360 nan 0.000 0.414 95 V N 3.413 123.307 119.914 -0.034 0.000 2.444 95 V HA 0.349 4.469 4.120 0.000 0.000 0.294 95 V C -2.086 174.105 176.094 0.161 0.000 1.022 95 V CA -2.291 60.035 62.300 0.044 0.000 0.850 95 V CB 1.535 33.404 31.823 0.076 0.000 0.992 95 V HN 0.477 nan 8.190 nan 0.000 0.426 96 P HA 0.147 nan 4.420 nan 0.000 0.269 96 P C -0.190 177.168 177.300 0.097 0.000 1.209 96 P CA 0.084 63.289 63.100 0.174 0.000 0.776 96 P CB 0.855 32.637 31.700 0.137 0.000 0.876 97 A N 3.364 126.215 122.820 0.053 0.000 2.511 97 A HA 0.219 4.539 4.320 0.000 0.000 0.242 97 A C 0.429 178.002 177.584 -0.019 0.000 1.069 97 A CA 0.439 52.475 52.037 -0.002 0.000 0.763 97 A CB -0.415 18.539 19.000 -0.076 0.000 1.001 97 A HN 0.618 nan 8.150 nan 0.000 0.498 98 K N 2.753 123.127 120.400 -0.043 0.000 2.525 98 K HA 0.579 4.899 4.320 0.000 0.000 0.254 98 K C -1.542 174.890 176.600 -0.280 0.000 0.934 98 K CA -0.564 55.649 56.287 -0.124 0.000 0.802 98 K CB 1.277 33.728 32.500 -0.081 0.000 1.295 98 K HN 0.670 nan 8.250 nan 0.000 0.433 99 I N 3.573 124.001 120.570 -0.236 0.000 2.428 99 I HA 0.254 4.424 4.170 0.000 0.000 0.296 99 I C -0.277 175.666 176.117 -0.289 0.000 0.985 99 I CA -0.895 60.291 61.300 -0.190 0.000 1.260 99 I CB 1.126 39.084 38.000 -0.069 0.000 1.389 99 I HN 0.531 nan 8.210 nan 0.000 0.484 100 H N 6.990 126.108 119.070 0.080 0.000 2.530 100 H HA 0.385 4.941 4.556 0.000 0.000 0.246 100 H C -0.443 174.914 175.328 0.048 0.000 1.346 100 H CA -0.551 55.527 56.048 0.050 0.000 1.424 100 H CB 0.478 30.260 29.762 0.033 0.000 1.445 100 H HN 0.348 nan 8.280 nan 0.000 0.511 101 L N 3.925 125.229 121.223 0.134 0.000 2.461 101 L HA 0.150 4.490 4.340 0.000 0.000 0.272 101 L C -1.474 175.452 176.870 0.094 0.000 1.197 101 L CA -1.590 53.314 54.840 0.105 0.000 0.836 101 L CB 0.061 42.170 42.059 0.083 0.000 1.105 101 L HN 0.272 nan 8.230 nan 0.000 0.477 102 P HA -0.008 nan 4.420 nan 0.000 0.269 102 P C 0.044 177.369 177.300 0.041 0.000 1.215 102 P CA -0.385 62.745 63.100 0.050 0.000 0.780 102 P CB 0.894 32.619 31.700 0.042 0.000 0.898 103 K N 1.248 121.664 120.400 0.027 0.000 2.074 103 K HA -0.184 4.136 4.320 0.000 0.000 0.209 103 K C 1.757 178.370 176.600 0.021 0.000 1.048 103 K CA 2.472 58.772 56.287 0.022 0.000 0.926 103 K CB -0.760 31.747 32.500 0.011 0.000 0.713 103 K HN 0.611 nan 8.250 nan 0.000 0.444 104 T N -0.638 113.926 114.554 0.017 0.000 2.869 104 T HA -0.152 4.198 4.350 0.000 0.000 0.270 104 T C 1.494 176.204 174.700 0.016 0.000 1.082 104 T CA 0.913 63.020 62.100 0.012 0.000 1.123 104 T CB -0.027 68.845 68.868 0.007 0.000 0.856 104 T HN 0.090 nan 8.240 nan 0.000 0.499 105 L N 0.321 121.561 121.223 0.029 0.000 2.640 105 L HA 0.423 4.763 4.340 0.000 0.000 0.230 105 L C 2.184 179.081 176.870 0.045 0.000 1.123 105 L CA 0.356 55.219 54.840 0.038 0.000 0.900 105 L CB -0.227 41.866 42.059 0.057 0.000 1.146 105 L HN 0.305 nan 8.230 nan 0.000 0.484 106 E N -0.382 119.842 120.200 0.040 0.000 2.072 106 E HA 0.002 4.352 4.350 0.000 0.000 0.190 106 E C 1.157 177.779 176.600 0.038 0.000 0.982 106 E CA 0.594 57.019 56.400 0.041 0.000 0.803 106 E CB -0.095 29.627 29.700 0.038 0.000 0.755 106 E HN 0.435 nan 8.360 nan 0.000 0.453 107 G N 0.798 109.617 108.800 0.032 0.000 2.614 107 G HA2 -0.026 3.934 3.960 0.000 0.000 0.239 107 G HA3 -0.026 3.934 3.960 0.000 0.000 0.239 107 G C 0.384 175.308 174.900 0.039 0.000 1.240 107 G CA -0.459 44.660 45.100 0.031 0.000 0.842 107 G HN 0.087 nan 8.290 nan 0.000 0.584 108 M N 1.535 121.162 119.600 0.045 0.000 2.826 108 M HA 0.034 4.514 4.480 0.000 0.000 0.217 108 M C 1.309 177.646 176.300 0.062 0.000 1.049 108 M CA 0.237 55.574 55.300 0.061 0.000 1.052 108 M CB -0.589 32.048 32.600 0.062 0.000 1.709 108 M HN 0.419 nan 8.290 nan 0.000 0.529 109 G N 0.492 109.315 108.800 0.038 0.000 2.325 109 G HA2 0.598 4.558 3.960 0.000 0.000 0.298 109 G HA3 0.598 4.558 3.960 0.000 0.000 0.298 109 G C -0.029 174.845 174.900 -0.043 0.000 1.134 109 G CA -0.612 44.496 45.100 0.013 0.000 0.876 109 G HN 0.442 nan 8.290 nan 0.000 0.452 110 A N 1.289 124.045 122.820 -0.106 0.000 2.366 110 A HA 0.528 4.848 4.320 0.000 0.000 0.250 110 A C 0.596 177.923 177.584 -0.427 0.000 1.099 110 A CA 0.072 51.967 52.037 -0.237 0.000 0.794 110 A CB 0.737 19.573 19.000 -0.272 0.000 1.056 110 A HN 1.898 nan 8.150 nan 0.000 0.499 111 V N 1.314 121.006 119.914 -0.369 0.000 2.398 111 V HA 0.527 4.647 4.120 0.000 0.000 0.286 111 V C -0.694 175.166 176.094 -0.390 0.000 1.026 111 V CA -0.733 61.372 62.300 -0.326 0.000 0.868 111 V CB 0.971 32.718 31.823 -0.126 0.000 0.982 111 V HN 0.796 nan 8.190 nan 0.000 0.443 112 H N 5.606 124.622 119.070 -0.091 0.000 2.594 112 H HA 0.702 5.258 4.556 0.000 0.000 0.304 112 H C 0.239 175.633 175.328 0.109 0.000 1.068 112 H CA 0.292 56.285 56.048 -0.093 0.000 1.308 112 H CB 1.597 30.945 29.762 -0.691 0.000 1.409 112 H HN 0.997 nan 8.280 nan 0.000 0.460 113 A N 4.793 127.854 122.820 0.402 0.000 2.317 113 A HA 0.286 4.606 4.320 0.000 0.000 0.327 113 A C 0.012 177.765 177.584 0.281 0.000 1.178 113 A CA -0.778 51.393 52.037 0.224 0.000 0.817 113 A CB 1.019 20.014 19.000 -0.009 0.000 1.189 113 A HN 0.666 nan 8.150 nan 0.000 0.489 114 L N 3.516 124.851 121.223 0.186 0.000 2.369 114 L HA 0.180 4.520 4.340 0.000 0.000 0.279 114 L C 0.920 177.751 176.870 -0.065 0.000 1.108 114 L CA -0.100 54.781 54.840 0.067 0.000 0.852 114 L CB 0.196 42.306 42.059 0.085 0.000 1.169 114 L HN 0.967 nan 8.230 nan 0.000 0.452 115 R N 4.150 124.550 120.500 -0.167 0.000 2.500 115 R HA -0.026 4.315 4.340 0.000 0.000 0.281 115 R C 0.962 177.208 176.300 -0.090 0.000 0.953 115 R CA 1.314 57.328 56.100 -0.143 0.000 1.108 115 R CB 0.116 30.319 30.300 -0.162 0.000 0.901 115 R HN 1.010 nan 8.270 nan 0.000 0.410 116 G N 2.883 111.637 108.800 -0.077 0.000 2.241 116 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 116 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 116 G C -0.264 174.612 174.900 -0.040 0.000 0.998 116 G CA 0.153 45.222 45.100 -0.051 0.000 0.621 116 G HN 0.626 nan 8.290 nan 0.000 0.519 117 E N 0.848 121.023 120.200 -0.043 0.000 2.289 117 E HA 0.463 4.813 4.350 0.000 0.000 0.278 117 E C 0.733 177.316 176.600 -0.028 0.000 1.032 117 E CA -0.429 55.955 56.400 -0.026 0.000 0.854 117 E CB 1.917 31.610 29.700 -0.012 0.000 1.046 117 E HN 0.177 nan 8.360 nan 0.000 0.409 118 V N 3.269 123.178 119.914 -0.007 0.000 2.843 118 V HA 0.060 4.180 4.120 0.000 0.000 0.305 118 V C 0.305 176.411 176.094 0.020 0.000 1.065 118 V CA 0.109 62.418 62.300 0.014 0.000 1.116 118 V CB 1.174 33.005 31.823 0.014 0.000 0.968 118 V HN 0.362 nan 8.190 nan 0.000 0.487 119 V N 3.434 123.389 119.914 0.067 0.000 2.971 119 V HA 0.569 4.690 4.120 0.000 0.000 0.309 119 V C -0.522 175.642 176.094 0.117 0.000 1.130 119 V CA -0.549 61.795 62.300 0.072 0.000 0.964 119 V CB 2.553 34.391 31.823 0.025 0.000 1.029 119 V HN 0.812 nan 8.190 nan 0.000 0.427 120 S N 3.800 119.535 115.700 0.058 0.000 2.733 120 S HA 0.618 5.088 4.470 0.000 0.000 0.294 120 S C -0.608 174.010 174.600 0.030 0.000 1.149 120 S CA -0.350 57.866 58.200 0.026 0.000 1.034 120 S CB 1.064 64.275 63.200 0.017 0.000 1.015 120 S HN 0.564 nan 8.310 nan 0.000 0.486 121 I N 3.316 123.892 120.570 0.009 0.000 2.282 121 I HA 0.277 4.447 4.170 0.000 0.000 0.290 121 I C 0.230 176.421 176.117 0.123 0.000 1.090 121 I CA -0.418 60.918 61.300 0.060 0.000 1.231 121 I CB 0.521 38.554 38.000 0.054 0.000 1.434 121 I HN 0.391 nan 8.210 nan 0.000 0.487 122 K N 8.571 129.054 120.400 0.139 0.000 2.248 122 K HA 0.547 4.867 4.320 0.000 0.000 0.281 122 K C -0.782 175.956 176.600 0.229 0.000 1.054 122 K CA -0.473 55.938 56.287 0.206 0.000 0.903 122 K CB 1.177 33.760 32.500 0.137 0.000 1.077 122 K HN 0.719 nan 8.250 nan 0.000 0.474 123 I N 4.685 125.446 120.570 0.317 0.000 2.478 123 I HA 0.547 4.717 4.170 0.000 0.000 0.287 123 I C -2.845 173.406 176.117 0.223 0.000 1.042 123 I CA -2.622 58.827 61.300 0.249 0.000 1.067 123 I CB 2.349 40.495 38.000 0.244 0.000 1.233 123 I HN 0.541 nan 8.210 nan 0.000 0.431 124 P HA 0.422 nan 4.420 nan 0.000 0.281 124 P C -1.423 175.829 177.300 -0.080 0.000 1.249 124 P CA -0.018 63.053 63.100 -0.049 0.000 0.810 124 P CB 1.142 32.849 31.700 0.013 0.000 1.008 125 F N -1.794 118.194 119.950 0.064 0.000 2.650 125 F HA 0.775 5.302 4.527 0.000 0.000 0.320 125 F C -0.640 175.145 175.800 -0.024 0.000 1.091 125 F CA -1.195 56.748 58.000 -0.095 0.000 0.962 125 F CB 0.699 39.632 39.000 -0.113 0.000 1.363 125 F HN 0.118 nan 8.300 nan 0.000 0.482 126 S N -0.840 114.969 115.700 0.180 0.000 2.677 126 S HA 0.970 5.440 4.470 0.000 0.000 0.304 126 S C -0.464 174.247 174.600 0.185 0.000 1.108 126 S CA -0.494 57.827 58.200 0.202 0.000 0.944 126 S CB 1.655 65.008 63.200 0.255 0.000 1.127 126 S HN 1.634 nan 8.310 nan 0.000 0.511 127 G N 1.192 110.076 108.800 0.140 0.000 2.397 127 G HA2 0.347 4.307 3.960 0.000 0.000 0.453 127 G HA3 0.347 4.307 3.960 0.000 0.000 0.453 127 G C -2.248 172.700 174.900 0.079 0.000 1.579 127 G CA -0.916 44.248 45.100 0.107 0.000 0.906 127 G HN 0.365 nan 8.290 nan 0.000 0.675 128 K N 2.312 122.775 120.400 0.105 0.000 2.565 128 K HA 0.497 4.817 4.320 0.000 0.000 0.249 128 K C -2.630 174.107 176.600 0.228 0.000 0.958 128 K CA -1.648 54.697 56.287 0.097 0.000 0.806 128 K CB 3.423 35.964 32.500 0.069 0.000 1.194 128 K HN 0.432 nan 8.250 nan 0.000 0.434 129 P HA -0.000 nan 4.420 nan 0.000 0.270 129 P C -0.526 176.794 177.300 0.034 0.000 1.223 129 P CA -0.158 62.994 63.100 0.088 0.000 0.785 129 P CB 0.601 32.341 31.700 0.067 0.000 0.923 130 D N 2.454 122.856 120.400 0.003 0.000 2.451 130 D HA 0.077 4.717 4.640 0.000 0.000 0.254 130 D C -1.828 174.434 176.300 -0.062 0.000 1.204 130 D CA -0.276 53.727 54.000 0.006 0.000 0.896 130 D CB -0.649 40.168 40.800 0.028 0.000 1.136 130 D HN 0.214 nan 8.370 nan 0.000 0.499 131 P HA -0.054 nan 4.420 nan 0.000 0.266 131 P C -0.257 176.848 177.300 -0.326 0.000 1.193 131 P CA -0.239 62.702 63.100 -0.265 0.000 0.770 131 P CB 0.589 32.053 31.700 -0.393 0.000 0.836 132 V N 3.817 123.574 119.914 -0.263 0.000 2.583 132 V HA 0.142 4.262 4.120 0.000 0.000 0.287 132 V C 0.671 176.582 176.094 -0.305 0.000 1.051 132 V CA 0.018 62.180 62.300 -0.229 0.000 1.010 132 V CB 0.546 32.271 31.823 -0.163 0.000 0.988 132 V HN 0.351 nan 8.190 nan 0.000 0.478 133 I N 3.510 123.912 120.570 -0.280 0.000 2.525 133 I HA 0.604 4.774 4.170 0.000 0.000 0.301 133 I C 0.271 176.286 176.117 -0.169 0.000 0.992 133 I CA 0.438 61.562 61.300 -0.294 0.000 1.162 133 I CB 2.121 39.949 38.000 -0.286 0.000 1.332 133 I HN 0.693 nan 8.210 nan 0.000 0.458 134 T N 4.567 118.992 114.554 -0.215 0.000 3.172 134 T HA 0.424 4.774 4.350 0.000 0.000 0.320 134 T C -1.951 172.647 174.700 -0.171 0.000 1.085 134 T CA -0.329 61.699 62.100 -0.121 0.000 1.052 134 T CB 0.376 69.172 68.868 -0.119 0.000 1.107 134 T HN 0.341 nan 8.240 nan 0.000 0.458 135 W N 4.281 125.541 121.300 -0.067 0.000 2.529 135 W HA 0.612 5.272 4.660 0.000 0.000 0.321 135 W C -0.018 176.467 176.519 -0.057 0.000 1.047 135 W CA -0.548 56.770 57.345 -0.045 0.000 1.216 135 W CB 1.339 30.760 29.460 -0.064 0.000 1.357 135 W HN 0.579 nan 8.180 nan 0.000 0.489 136 Q N 1.890 121.813 119.800 0.204 0.000 2.389 136 Q HA 0.519 4.860 4.340 0.000 0.000 0.277 136 Q C -1.412 174.633 176.000 0.075 0.000 1.082 136 Q CA -1.342 54.518 55.803 0.095 0.000 0.810 136 Q CB 2.647 31.403 28.738 0.030 0.000 1.374 136 Q HN 0.414 nan 8.270 nan 0.000 0.422 137 K N 1.334 121.714 120.400 -0.033 0.000 2.281 137 K HA 0.462 4.782 4.320 0.000 0.000 0.272 137 K C 0.422 176.968 176.600 -0.090 0.000 1.048 137 K CA 0.744 56.901 56.287 -0.216 0.000 0.898 137 K CB 0.500 32.818 32.500 -0.303 0.000 1.128 137 K HN 0.917 nan 8.250 nan 0.000 0.460 138 G N 3.781 112.553 108.800 -0.047 0.000 2.574 138 G HA2 -0.395 3.565 3.960 0.000 0.000 0.301 138 G HA3 -0.395 3.565 3.960 0.000 0.000 0.301 138 G C -0.176 174.722 174.900 -0.004 0.000 1.166 138 G CA 0.549 45.650 45.100 0.001 0.000 0.971 138 G HN 0.712 nan 8.290 nan 0.000 0.542 139 Q N 0.345 120.142 119.800 -0.004 0.000 2.354 139 Q HA 0.661 5.001 4.340 0.000 0.000 0.372 139 Q C -1.146 174.854 176.000 0.000 0.000 0.923 139 Q CA -0.153 55.648 55.803 -0.005 0.000 1.123 139 Q CB 0.484 29.218 28.738 -0.007 0.000 1.298 139 Q HN 0.400 nan 8.270 nan 0.000 0.419 140 D N 1.295 121.696 120.400 0.003 0.000 2.602 140 D HA 0.179 4.819 4.640 0.000 0.000 0.245 140 D C -1.047 175.259 176.300 0.009 0.000 1.325 140 D CA -0.498 53.508 54.000 0.010 0.000 0.952 140 D CB 1.541 42.356 40.800 0.024 0.000 1.317 140 D HN 0.267 nan 8.370 nan 0.000 0.577 141 L N 3.508 124.736 121.223 0.007 0.000 2.578 141 L HA 0.195 4.535 4.340 0.000 0.000 0.279 141 L C -0.550 176.319 176.870 -0.002 0.000 1.227 141 L CA 0.749 55.593 54.840 0.007 0.000 0.900 141 L CB 0.050 42.111 42.059 0.003 0.000 1.144 141 L HN 0.510 nan 8.230 nan 0.000 0.496 142 I N 4.365 124.921 120.570 -0.023 0.000 2.385 142 I HA 0.171 4.341 4.170 0.000 0.000 0.294 142 I C -0.274 175.797 176.117 -0.077 0.000 0.988 142 I CA -0.605 60.617 61.300 -0.130 0.000 1.265 142 I CB 1.631 39.419 38.000 -0.353 0.000 1.388 142 I HN 0.627 nan 8.210 nan 0.000 0.480 143 D N 4.092 124.475 120.400 -0.029 0.000 2.299 143 D HA 0.202 4.842 4.640 0.000 0.000 0.243 143 D C -0.444 175.874 176.300 0.030 0.000 0.982 143 D CA -0.850 53.154 54.000 0.007 0.000 0.924 143 D CB 0.716 41.534 40.800 0.030 0.000 1.238 143 D HN 0.353 nan 8.370 nan 0.000 0.484 144 N N 0.978 119.686 118.700 0.013 0.000 2.452 144 N HA 0.072 4.812 4.740 0.000 0.000 0.266 144 N C -0.846 174.690 175.510 0.045 0.000 1.209 144 N CA 0.174 53.232 53.050 0.014 0.000 0.929 144 N CB 0.016 38.499 38.487 -0.006 0.000 1.063 144 N HN 0.562 nan 8.380 nan 0.000 0.472 145 N N 1.188 119.928 118.700 0.066 0.000 3.635 145 N HA 0.183 4.923 4.740 0.000 0.000 0.347 145 N C 0.783 176.323 175.510 0.050 0.000 1.596 145 N CA -0.491 52.599 53.050 0.066 0.000 0.778 145 N CB -0.296 38.252 38.487 0.101 0.000 2.436 145 N HN 0.171 nan 8.380 nan 0.000 0.569 146 G N -1.735 107.099 108.800 0.056 0.000 2.484 146 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 146 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 146 G C 0.907 175.839 174.900 0.053 0.000 1.130 146 G CA 1.120 46.245 45.100 0.041 0.000 0.784 146 G HN 0.690 nan 8.290 nan 0.000 0.543 147 H N -0.584 118.444 119.070 -0.070 0.000 2.300 147 H HA 0.262 4.818 4.556 0.000 0.000 0.312 147 H C -0.005 175.164 175.328 -0.266 0.000 1.057 147 H CA 0.140 56.072 56.048 -0.193 0.000 1.380 147 H CB -0.041 29.531 29.762 -0.317 0.000 1.424 147 H HN 0.251 nan 8.280 nan 0.000 0.534 148 Y N 0.453 120.654 120.300 -0.165 0.000 2.403 148 Y HA 0.363 4.913 4.550 0.000 0.000 0.323 148 Y C 0.163 175.889 175.900 -0.290 0.000 1.226 148 Y CA -0.616 57.251 58.100 -0.388 0.000 1.235 148 Y CB 1.146 39.409 38.460 -0.330 0.000 1.248 148 Y HN 0.203 nan 8.280 nan 0.000 0.489 149 Q N 1.867 121.552 119.800 -0.192 0.000 2.320 149 Q HA 0.584 4.924 4.340 0.000 0.000 0.268 149 Q C -2.102 173.757 176.000 -0.235 0.000 1.023 149 Q CA -0.558 55.147 55.803 -0.164 0.000 0.744 149 Q CB 1.431 30.083 28.738 -0.144 0.000 1.246 149 Q HN 0.610 nan 8.270 nan 0.000 0.462 150 V N 5.535 125.339 119.914 -0.183 0.000 2.483 150 V HA 0.544 4.664 4.120 0.000 0.000 0.295 150 V C -0.071 175.960 176.094 -0.105 0.000 1.035 150 V CA -0.551 61.625 62.300 -0.208 0.000 0.896 150 V CB 1.687 33.413 31.823 -0.162 0.000 0.986 150 V HN 0.719 nan 8.190 nan 0.000 0.447 151 I N 4.357 124.877 120.570 -0.083 0.000 2.466 151 I HA 0.541 4.711 4.170 0.000 0.000 0.289 151 I C -1.092 174.988 176.117 -0.062 0.000 1.026 151 I CA -0.730 60.532 61.300 -0.064 0.000 1.078 151 I CB 2.145 40.118 38.000 -0.045 0.000 1.249 151 I HN 0.261 nan 8.210 nan 0.000 0.429 152 V N 4.732 124.596 119.914 -0.083 0.000 2.462 152 V HA 0.308 4.428 4.120 0.000 0.000 0.288 152 V C 0.284 176.309 176.094 -0.115 0.000 1.020 152 V CA -0.461 61.806 62.300 -0.054 0.000 0.857 152 V CB 1.774 33.606 31.823 0.015 0.000 1.013 152 V HN 0.926 nan 8.190 nan 0.000 0.431 153 T N 1.665 116.066 114.554 -0.256 0.000 2.893 153 T HA 0.451 4.801 4.350 0.000 0.000 0.279 153 T C 0.891 175.607 174.700 0.027 0.000 0.991 153 T CA -0.712 61.270 62.100 -0.197 0.000 0.950 153 T CB 1.338 69.949 68.868 -0.428 0.000 1.223 153 T HN 0.471 nan 8.240 nan 0.000 0.585 154 R N 0.298 120.827 120.500 0.049 0.000 2.323 154 R HA 0.135 4.475 4.340 0.000 0.000 0.198 154 R C 1.494 177.914 176.300 0.200 0.000 0.988 154 R CA 0.757 56.943 56.100 0.143 0.000 1.041 154 R CB -0.156 30.181 30.300 0.062 0.000 0.926 154 R HN 0.785 nan 8.270 nan 0.000 0.476 155 S N -0.901 114.775 115.700 -0.040 0.000 2.651 155 S HA 0.162 4.632 4.470 0.000 0.000 0.259 155 S C 0.078 174.098 174.600 -0.965 0.000 1.073 155 S CA -0.827 57.154 58.200 -0.364 0.000 1.090 155 S CB 0.198 63.366 63.200 -0.053 0.000 1.042 155 S HN 0.273 nan 8.310 nan 0.000 0.581 156 F N -0.249 119.208 119.950 -0.822 0.000 2.693 156 F HA 0.843 5.370 4.527 0.000 0.000 0.309 156 F C -1.062 174.736 175.800 -0.003 0.000 1.129 156 F CA -0.681 56.939 58.000 -0.634 0.000 0.948 156 F CB 1.418 40.250 39.000 -0.280 0.000 1.315 156 F HN -0.068 nan 8.300 nan 0.000 0.447 157 T N 0.946 115.585 114.554 0.140 0.000 2.900 157 T HA 0.747 5.097 4.350 0.000 0.000 0.295 157 T C -1.520 173.409 174.700 0.383 0.000 1.044 157 T CA -0.405 61.841 62.100 0.244 0.000 0.995 157 T CB 1.540 70.714 68.868 0.509 0.000 1.072 157 T HN 0.830 nan 8.240 nan 0.000 0.473 158 S N 3.369 119.212 115.700 0.238 0.000 2.571 158 S HA 0.547 5.017 4.470 0.000 0.000 0.284 158 S C -1.169 173.290 174.600 -0.236 0.000 1.128 158 S CA -0.690 57.587 58.200 0.129 0.000 0.970 158 S CB 1.350 64.645 63.200 0.159 0.000 1.039 158 S HN 0.754 nan 8.310 nan 0.000 0.485 159 L N 4.453 125.336 121.223 -0.566 0.000 2.257 159 L HA 0.625 4.965 4.340 0.000 0.000 0.290 159 L C -1.239 175.266 176.870 -0.608 0.000 1.044 159 L CA -0.349 53.884 54.840 -1.012 0.000 0.810 159 L CB 0.653 41.715 42.059 -1.661 0.000 1.193 159 L HN 0.410 nan 8.230 nan 0.000 0.425 160 V N 4.962 124.537 119.914 -0.566 0.000 2.715 160 V HA 0.420 4.540 4.120 0.000 0.000 0.310 160 V C -0.686 175.071 176.094 -0.561 0.000 1.054 160 V CA -0.423 61.654 62.300 -0.370 0.000 0.928 160 V CB 2.079 33.788 31.823 -0.191 0.000 1.007 160 V HN 0.484 nan 8.190 nan 0.000 0.437 161 F N 3.975 123.816 119.950 -0.181 0.000 2.366 161 F HA 0.387 4.914 4.527 0.000 0.000 0.357 161 F C -1.688 174.014 175.800 -0.163 0.000 1.107 161 F CA -1.852 56.012 58.000 -0.227 0.000 1.208 161 F CB 1.247 40.103 39.000 -0.240 0.000 1.464 161 F HN 0.373 nan 8.300 nan 0.000 0.501 162 P HA -0.193 nan 4.420 nan 0.000 0.217 162 P C 0.453 177.749 177.300 -0.007 0.000 1.151 162 P CA 1.460 64.543 63.100 -0.028 0.000 0.849 162 P CB 0.192 31.861 31.700 -0.051 0.000 0.787 163 N N -0.581 118.115 118.700 -0.006 0.000 2.378 163 N HA 0.235 4.975 4.740 0.000 0.000 0.243 163 N C 0.515 176.030 175.510 0.009 0.000 1.137 163 N CA 0.515 53.568 53.050 0.006 0.000 0.862 163 N CB 0.035 38.533 38.487 0.018 0.000 1.116 163 N HN 0.081 nan 8.380 nan 0.000 0.499 164 G N 0.464 109.269 108.800 0.010 0.000 2.977 164 G HA2 -0.234 3.727 3.960 0.000 0.000 0.686 164 G HA3 -0.234 3.727 3.960 0.000 0.000 0.686 164 G C -0.250 174.627 174.900 -0.037 0.000 1.088 164 G CA -0.522 44.571 45.100 -0.012 0.000 0.845 164 G HN 0.196 nan 8.290 nan 0.000 0.565 165 V N 2.609 122.455 119.914 -0.113 0.000 2.872 165 V HA 0.408 4.528 4.120 0.000 0.000 0.307 165 V C 0.975 176.984 176.094 -0.141 0.000 1.072 165 V CA 0.866 63.021 62.300 -0.242 0.000 1.148 165 V CB 1.137 32.711 31.823 -0.416 0.000 0.954 165 V HN 0.862 nan 8.190 nan 0.000 0.490 166 E N 3.775 123.910 120.200 -0.109 0.000 2.299 166 E HA 0.444 4.794 4.350 0.000 0.000 0.260 166 E C 0.722 177.282 176.600 -0.067 0.000 0.944 166 E CA -0.887 55.483 56.400 -0.050 0.000 0.815 166 E CB 1.516 31.231 29.700 0.024 0.000 1.252 166 E HN 0.532 nan 8.360 nan 0.000 0.418 167 R N 1.067 121.532 120.500 -0.058 0.000 2.083 167 R HA -0.194 4.146 4.340 0.000 0.000 0.237 167 R C 2.171 178.461 176.300 -0.017 0.000 1.137 167 R CA 2.065 58.131 56.100 -0.056 0.000 0.951 167 R CB -0.322 29.945 30.300 -0.054 0.000 0.851 167 R HN 0.490 nan 8.270 nan 0.000 0.434 168 K N 0.567 120.971 120.400 0.006 0.000 2.113 168 K HA -0.190 4.130 4.320 0.000 0.000 0.208 168 K C 1.168 177.827 176.600 0.097 0.000 1.047 168 K CA 1.955 58.267 56.287 0.041 0.000 0.928 168 K CB -0.302 32.213 32.500 0.026 0.000 0.716 168 K HN 0.067 nan 8.250 nan 0.000 0.446 169 D N 1.805 122.269 120.400 0.107 0.000 2.271 169 D HA -0.067 4.573 4.640 0.000 0.000 0.207 169 D C 0.674 177.079 176.300 0.175 0.000 0.983 169 D CA 1.144 55.249 54.000 0.175 0.000 0.878 169 D CB -0.288 40.446 40.800 -0.110 0.000 0.920 169 D HN 0.461 nan 8.370 nan 0.000 0.479 170 A N 0.089 122.949 122.820 0.067 0.000 2.531 170 A HA 0.464 4.784 4.320 0.000 0.000 0.236 170 A C 1.013 178.648 177.584 0.085 0.000 1.062 170 A CA 0.939 53.010 52.037 0.057 0.000 0.760 170 A CB 0.293 19.304 19.000 0.019 0.000 0.995 170 A HN 0.323 nan 8.150 nan 0.000 0.501 171 G N -0.168 108.639 108.800 0.013 0.000 2.345 171 G HA2 0.415 4.375 3.960 0.000 0.000 0.285 171 G HA3 0.415 4.375 3.960 0.000 0.000 0.285 171 G C -1.274 173.425 174.900 -0.335 0.000 1.297 171 G CA -0.909 44.122 45.100 -0.116 0.000 0.875 171 G HN 0.650 nan 8.290 nan 0.000 0.506 172 F N 1.163 121.089 119.950 -0.040 0.000 2.325 172 F HA 0.558 5.085 4.527 0.000 0.000 0.369 172 F C -0.386 175.363 175.800 -0.085 0.000 1.095 172 F CA -0.518 57.497 58.000 0.026 0.000 1.082 172 F CB 1.267 40.278 39.000 0.018 0.000 1.289 172 F HN 0.297 nan 8.300 nan 0.000 0.462 173 Y N 2.173 122.637 120.300 0.272 0.000 2.313 173 Y HA 0.510 5.060 4.550 0.000 0.000 0.332 173 Y C -0.029 176.030 175.900 0.265 0.000 1.071 173 Y CA -0.893 57.400 58.100 0.321 0.000 1.169 173 Y CB 1.180 39.902 38.460 0.437 0.000 1.192 173 Y HN 0.155 nan 8.280 nan 0.000 0.487 174 V N 5.328 125.401 119.914 0.264 0.000 2.334 174 V HA 0.231 4.351 4.120 0.000 0.000 0.281 174 V C -0.499 175.508 176.094 -0.145 0.000 1.016 174 V CA -0.889 61.450 62.300 0.065 0.000 0.832 174 V CB 1.372 33.210 31.823 0.024 0.000 0.999 174 V HN 0.560 nan 8.190 nan 0.000 0.439 175 V N 6.290 125.947 119.914 -0.428 0.000 2.432 175 V HA 0.547 4.667 4.120 0.000 0.000 0.275 175 V C -0.176 175.624 176.094 -0.491 0.000 1.043 175 V CA -0.024 61.730 62.300 -0.911 0.000 0.925 175 V CB 1.163 32.138 31.823 -1.414 0.000 0.985 175 V HN 1.049 nan 8.190 nan 0.000 0.466 176 C N 6.799 125.834 119.300 -0.442 0.000 2.498 176 C HA 0.928 5.388 4.460 0.000 0.000 0.316 176 C C 0.156 174.960 174.990 -0.309 0.000 1.209 176 C CA 0.046 58.889 59.018 -0.291 0.000 1.518 176 C CB 0.567 28.183 27.740 -0.207 0.000 2.147 176 C HN 1.249 nan 8.230 nan 0.000 0.483 177 A N 5.474 128.131 122.820 -0.273 0.000 2.355 177 A HA 0.896 5.217 4.320 0.000 0.000 0.317 177 A C -1.052 176.394 177.584 -0.231 0.000 1.094 177 A CA -0.515 51.328 52.037 -0.323 0.000 0.764 177 A CB 0.858 19.635 19.000 -0.373 0.000 1.230 177 A HN 0.898 nan 8.150 nan 0.000 0.448 178 K N 1.353 121.615 120.400 -0.230 0.000 2.508 178 K HA 0.609 4.929 4.320 0.000 0.000 0.260 178 K C -1.370 175.133 176.600 -0.162 0.000 0.949 178 K CA -0.957 55.228 56.287 -0.169 0.000 0.834 178 K CB 2.579 34.989 32.500 -0.150 0.000 1.365 178 K HN 0.888 nan 8.250 nan 0.000 0.437 179 N N -0.302 118.311 118.700 -0.144 0.000 2.927 179 N HA 0.228 4.968 4.740 0.000 0.000 0.248 179 N C 0.064 175.410 175.510 -0.273 0.000 1.443 179 N CA -0.893 52.053 53.050 -0.174 0.000 0.870 179 N CB 0.831 39.262 38.487 -0.095 0.000 1.444 179 N HN 0.252 nan 8.380 nan 0.000 0.519 180 R N -0.275 119.933 120.500 -0.486 0.000 2.211 180 R HA 0.000 4.340 4.340 0.000 0.000 0.240 180 R C 0.210 176.103 176.300 -0.679 0.000 1.144 180 R CA 1.221 56.928 56.100 -0.655 0.000 0.992 180 R CB -0.845 28.918 30.300 -0.895 0.000 0.869 180 R HN 0.613 nan 8.270 nan 0.000 0.462 181 F N -1.029 118.910 119.950 -0.018 0.000 2.664 181 F HA 0.423 4.950 4.527 0.000 0.000 0.303 181 F C 1.112 176.902 175.800 -0.016 0.000 1.092 181 F CA -0.005 57.988 58.000 -0.011 0.000 1.305 181 F CB 0.527 39.527 39.000 -0.001 0.000 1.054 181 F HN -0.029 nan 8.300 nan 0.000 0.565 182 G N 0.206 109.030 108.800 0.039 0.000 2.358 182 G HA2 0.444 4.404 3.960 0.000 0.000 0.301 182 G HA3 0.444 4.404 3.960 0.000 0.000 0.301 182 G C -1.783 173.099 174.900 -0.030 0.000 1.539 182 G CA -0.941 44.172 45.100 0.022 0.000 0.893 182 G HN -0.039 nan 8.290 nan 0.000 0.636 183 I N 0.739 121.285 120.570 -0.039 0.000 2.582 183 I HA 0.485 4.655 4.170 0.000 0.000 0.292 183 I C -1.465 174.614 176.117 -0.063 0.000 1.066 183 I CA -0.760 60.499 61.300 -0.068 0.000 1.053 183 I CB 2.593 40.550 38.000 -0.072 0.000 1.241 183 I HN 0.417 nan 8.210 nan 0.000 0.421 184 D N 5.201 125.549 120.400 -0.087 0.000 2.620 184 D HA 0.280 4.920 4.640 0.000 0.000 0.252 184 D C -1.001 175.238 176.300 -0.102 0.000 1.207 184 D CA -0.228 53.724 54.000 -0.080 0.000 0.884 184 D CB 1.751 42.504 40.800 -0.079 0.000 1.262 184 D HN 0.404 nan 8.370 nan 0.000 0.552 185 Q N 2.192 121.944 119.800 -0.081 0.000 2.235 185 Q HA 0.508 4.848 4.340 0.000 0.000 0.256 185 Q C -0.708 175.252 176.000 -0.067 0.000 0.951 185 Q CA -0.806 54.943 55.803 -0.090 0.000 0.890 185 Q CB 1.697 30.390 28.738 -0.074 0.000 1.279 185 Q HN 0.185 nan 8.270 nan 0.000 0.444 186 K N 1.629 121.982 120.400 -0.079 0.000 2.543 186 K HA 0.365 4.685 4.320 0.000 0.000 0.255 186 K C -1.484 175.111 176.600 -0.007 0.000 0.934 186 K CA -0.492 55.773 56.287 -0.036 0.000 0.810 186 K CB 2.270 34.748 32.500 -0.038 0.000 1.315 186 K HN 0.528 nan 8.250 nan 0.000 0.433 187 T N 1.546 116.137 114.554 0.060 0.000 2.788 187 T HA 0.346 4.696 4.350 0.000 0.000 0.296 187 T C -0.221 174.596 174.700 0.195 0.000 1.009 187 T CA -0.511 61.676 62.100 0.144 0.000 0.949 187 T CB 1.006 69.976 68.868 0.170 0.000 0.946 187 T HN 0.114 nan 8.240 nan 0.000 0.453 188 V N 3.974 124.036 119.914 0.247 0.000 2.370 188 V HA 0.345 4.465 4.120 0.000 0.000 0.279 188 V C 0.463 176.699 176.094 0.236 0.000 1.029 188 V CA -0.768 61.670 62.300 0.231 0.000 0.870 188 V CB 1.360 33.342 31.823 0.265 0.000 0.984 188 V HN 0.816 nan 8.190 nan 0.000 0.451 189 E N 4.007 124.268 120.200 0.103 0.000 2.266 189 E HA 0.548 4.898 4.350 0.000 0.000 0.277 189 E C -1.447 175.096 176.600 -0.095 0.000 1.018 189 E CA -0.766 55.565 56.400 -0.115 0.000 0.840 189 E CB 1.702 31.252 29.700 -0.251 0.000 1.082 189 E HN 0.521 nan 8.360 nan 0.000 0.395 190 L N 4.090 125.255 121.223 -0.097 0.000 2.376 190 L HA 0.426 4.766 4.340 0.000 0.000 0.275 190 L C -1.503 175.328 176.870 -0.065 0.000 0.987 190 L CA -0.431 54.370 54.840 -0.066 0.000 0.828 190 L CB 1.810 43.858 42.059 -0.018 0.000 1.249 190 L HN 0.496 nan 8.230 nan 0.000 0.409 191 D N 3.392 123.779 120.400 -0.021 0.000 2.256 191 D HA 0.610 5.250 4.640 0.000 0.000 0.246 191 D C -1.429 175.027 176.300 0.260 0.000 1.042 191 D CA -0.129 53.960 54.000 0.148 0.000 0.841 191 D CB 2.033 43.035 40.800 0.337 0.000 1.223 191 D HN 0.334 nan 8.370 nan 0.000 0.470 192 V N 2.573 122.552 119.914 0.109 0.000 2.487 192 V HA 0.924 5.044 4.120 0.000 0.000 0.298 192 V C 0.003 175.901 176.094 -0.327 0.000 1.028 192 V CA -0.348 61.908 62.300 -0.073 0.000 0.860 192 V CB 0.830 32.580 31.823 -0.122 0.000 0.991 192 V HN 0.839 nan 8.190 nan 0.000 0.427 193 A N 3.829 126.117 122.820 -0.887 0.000 2.515 193 A HA 0.818 5.138 4.320 0.000 0.000 0.299 193 A C -1.683 175.373 177.584 -0.880 0.000 1.179 193 A CA -0.599 50.867 52.037 -0.951 0.000 0.656 193 A CB 1.615 19.962 19.000 -1.089 0.000 1.306 193 A HN 0.606 nan 8.150 nan 0.000 0.459 194 D N -0.543 119.532 120.400 -0.541 0.000 2.392 194 D HA 0.528 5.168 4.640 0.000 0.000 0.246 194 D C -0.398 175.793 176.300 -0.181 0.000 1.013 194 D CA -0.163 53.658 54.000 -0.298 0.000 0.993 194 D CB 2.077 42.772 40.800 -0.175 0.000 1.219 194 D HN 0.234 nan 8.370 nan 0.000 0.538 195 V N 2.285 122.151 119.914 -0.080 0.000 2.924 195 V HA 0.141 4.261 4.120 0.000 0.000 0.305 195 V C -1.842 174.231 176.094 -0.035 0.000 1.073 195 V CA -1.066 61.223 62.300 -0.019 0.000 1.098 195 V CB 1.095 32.908 31.823 -0.016 0.000 1.000 195 V HN 0.480 nan 8.190 nan 0.000 0.484 196 P HA 0.099 nan 4.420 nan 0.000 0.271 196 P C -0.681 176.607 177.300 -0.020 0.000 1.233 196 P CA -0.298 62.788 63.100 -0.023 0.000 0.789 196 P CB 0.399 32.083 31.700 -0.027 0.000 0.951 197 D N 0.524 120.920 120.400 -0.006 0.000 2.377 197 D HA 0.227 4.867 4.640 0.000 0.000 0.245 197 D C -2.142 174.160 176.300 0.003 0.000 1.196 197 D CA -1.329 52.669 54.000 -0.005 0.000 0.962 197 D CB -0.577 40.227 40.800 0.005 0.000 1.127 197 D HN 0.166 nan 8.370 nan 0.000 0.471 198 P HA 0.151 nan 4.420 nan 0.000 0.271 198 P C -2.340 174.964 177.300 0.008 0.000 1.216 198 P CA -0.802 62.285 63.100 -0.022 0.000 0.776 198 P CB 0.223 31.897 31.700 -0.044 0.000 0.881 199 P HA 0.132 nan 4.420 nan 0.000 0.273 199 P C -0.661 176.644 177.300 0.009 0.000 1.250 199 P CA 0.071 63.189 63.100 0.030 0.000 0.793 199 P CB 0.845 32.448 31.700 -0.161 0.000 1.011 200 R N -1.645 118.906 120.500 0.084 0.000 2.799 200 R HA 0.602 4.942 4.340 0.000 0.000 0.270 200 R C -0.074 176.301 176.300 0.126 0.000 1.010 200 R CA -0.580 55.566 56.100 0.077 0.000 0.916 200 R CB 0.494 30.830 30.300 0.060 0.000 1.228 200 R HN 0.638 nan 8.270 nan 0.000 0.469 201 G N 0.725 109.584 108.800 0.098 0.000 2.298 201 G HA2 -0.215 3.745 3.960 0.000 0.000 0.287 201 G HA3 -0.215 3.745 3.960 0.000 0.000 0.287 201 G C -0.180 174.811 174.900 0.152 0.000 1.075 201 G CA 0.082 45.245 45.100 0.105 0.000 0.960 201 G HN 0.428 nan 8.290 nan 0.000 0.502 202 V N 0.451 120.467 119.914 0.170 0.000 2.450 202 V HA 0.213 4.333 4.120 0.000 0.000 0.281 202 V C 0.899 177.101 176.094 0.181 0.000 1.019 202 V CA 0.594 63.030 62.300 0.227 0.000 1.062 202 V CB 0.679 32.618 31.823 0.194 0.000 0.979 202 V HN 0.434 nan 8.190 nan 0.000 0.477 203 K N 4.103 124.599 120.400 0.159 0.000 2.244 203 K HA 0.646 4.966 4.320 0.000 0.000 0.260 203 K C -0.889 175.772 176.600 0.103 0.000 0.951 203 K CA -0.704 55.649 56.287 0.110 0.000 0.826 203 K CB 2.325 34.860 32.500 0.058 0.000 1.108 203 K HN 0.444 nan 8.250 nan 0.000 0.433 204 V N 2.051 122.034 119.914 0.114 0.000 2.617 204 V HA 0.435 4.555 4.120 0.000 0.000 0.298 204 V C 0.235 176.362 176.094 0.055 0.000 1.048 204 V CA -0.211 62.147 62.300 0.096 0.000 0.964 204 V CB 1.366 33.297 31.823 0.179 0.000 1.004 204 V HN 1.086 nan 8.190 nan 0.000 0.466 205 S N 1.120 116.833 115.700 0.023 0.000 2.755 205 S HA 0.323 4.793 4.470 0.000 0.000 0.286 205 S C -0.201 174.397 174.600 -0.003 0.000 1.207 205 S CA -0.048 58.159 58.200 0.011 0.000 0.892 205 S CB 1.054 64.251 63.200 -0.006 0.000 1.240 205 S HN 0.769 nan 8.310 nan 0.000 0.525 206 D N 0.671 121.066 120.400 -0.008 0.000 2.755 206 D HA -0.141 4.499 4.640 0.000 0.000 0.228 206 D C 0.317 176.615 176.300 -0.004 0.000 1.172 206 D CA 0.760 54.752 54.000 -0.013 0.000 0.630 206 D CB -1.286 39.494 40.800 -0.034 0.000 1.040 206 D HN 0.600 nan 8.370 nan 0.000 0.418 207 V N -0.226 119.699 119.914 0.018 0.000 3.549 207 V HA 0.243 4.363 4.120 0.000 0.000 0.300 207 V C 1.139 177.254 176.094 0.034 0.000 1.154 207 V CA 0.995 63.319 62.300 0.040 0.000 1.268 207 V CB 1.292 33.153 31.823 0.064 0.000 1.054 207 V HN 0.608 nan 8.190 nan 0.000 0.501 208 S N 1.090 116.822 115.700 0.053 0.000 2.671 208 S HA 0.316 4.786 4.470 0.000 0.000 0.270 208 S C 0.443 175.085 174.600 0.070 0.000 1.166 208 S CA -0.284 57.944 58.200 0.046 0.000 0.868 208 S CB 1.195 64.412 63.200 0.027 0.000 1.190 208 S HN 0.739 nan 8.310 nan 0.000 0.494 209 R N 1.532 122.070 120.500 0.063 0.000 2.193 209 R HA 0.140 4.480 4.340 0.000 0.000 0.213 209 R C 0.465 176.832 176.300 0.111 0.000 1.055 209 R CA 2.008 58.157 56.100 0.080 0.000 0.995 209 R CB -1.138 29.200 30.300 0.062 0.000 0.893 209 R HN 0.864 nan 8.270 nan 0.000 0.459 210 D N -0.732 119.725 120.400 0.095 0.000 2.480 210 D HA 0.016 4.656 4.640 0.000 0.000 0.276 210 D C 0.049 176.387 176.300 0.063 0.000 1.294 210 D CA 0.049 54.111 54.000 0.104 0.000 0.829 210 D CB -0.100 40.749 40.800 0.081 0.000 1.242 210 D HN 0.175 nan 8.370 nan 0.000 0.513 211 S N -0.583 115.141 115.700 0.040 0.000 2.806 211 S HA 0.877 5.347 4.470 0.000 0.000 0.315 211 S C -0.599 173.995 174.600 -0.010 0.000 1.127 211 S CA -0.489 57.703 58.200 -0.013 0.000 0.918 211 S CB 2.347 65.523 63.200 -0.041 0.000 1.240 211 S HN 0.101 nan 8.310 nan 0.000 0.552 212 V N 0.968 120.831 119.914 -0.084 0.000 3.174 212 V HA 0.439 4.559 4.120 0.000 0.000 0.280 212 V C -1.866 174.125 176.094 -0.171 0.000 1.554 212 V CA -0.969 61.269 62.300 -0.104 0.000 1.016 212 V CB 2.364 34.096 31.823 -0.151 0.000 1.197 212 V HN 0.971 nan 8.190 nan 0.000 0.453 213 N N 2.108 120.728 118.700 -0.133 0.000 2.342 213 N HA 0.810 5.550 4.740 0.000 0.000 0.293 213 N C -1.173 174.275 175.510 -0.104 0.000 1.026 213 N CA -0.425 52.547 53.050 -0.130 0.000 0.857 213 N CB 1.851 40.280 38.487 -0.097 0.000 1.256 213 N HN 0.573 nan 8.380 nan 0.000 0.484 214 L N 0.709 121.891 121.223 -0.068 0.000 2.322 214 L HA 0.756 5.096 4.340 0.000 0.000 0.269 214 L C 0.214 177.074 176.870 -0.016 0.000 1.012 214 L CA -0.776 54.086 54.840 0.037 0.000 0.815 214 L CB 1.941 44.113 42.059 0.188 0.000 1.295 214 L HN 0.638 nan 8.230 nan 0.000 0.438 215 T N -2.020 112.531 114.554 -0.005 0.000 2.942 215 T HA 0.643 4.993 4.350 0.000 0.000 0.327 215 T C -1.413 173.222 174.700 -0.109 0.000 1.360 215 T CA -0.752 61.162 62.100 -0.310 0.000 1.055 215 T CB 1.647 70.370 68.868 -0.242 0.000 1.261 215 T HN 0.784 nan 8.240 nan 0.000 0.485 216 W N 0.266 121.498 121.300 -0.114 0.000 2.874 216 W HA 0.791 5.451 4.660 0.000 0.000 0.403 216 W C -1.196 175.239 176.519 -0.140 0.000 1.144 216 W CA -0.549 56.722 57.345 -0.122 0.000 1.175 216 W CB 0.214 29.574 29.460 -0.166 0.000 1.483 216 W HN 1.011 nan 8.180 nan 0.000 0.591 217 T N -1.704 112.937 114.554 0.144 0.000 2.907 217 T HA 0.569 4.919 4.350 0.000 0.000 0.292 217 T C -0.594 174.236 174.700 0.217 0.000 1.043 217 T CA -0.830 61.313 62.100 0.070 0.000 1.003 217 T CB 1.971 70.864 68.868 0.042 0.000 1.084 217 T HN 0.530 nan 8.240 nan 0.000 0.483 218 E N 2.185 122.499 120.200 0.190 0.000 2.436 218 E HA 0.275 4.625 4.350 0.000 0.000 0.262 218 E C -2.226 174.485 176.600 0.184 0.000 1.063 218 E CA -0.886 55.676 56.400 0.271 0.000 0.944 218 E CB -0.212 29.623 29.700 0.225 0.000 0.950 218 E HN 0.460 nan 8.360 nan 0.000 0.444 219 P HA -0.063 nan 4.420 nan 0.000 0.282 219 P C 0.055 177.399 177.300 0.073 0.000 1.286 219 P CA -0.021 63.141 63.100 0.103 0.000 0.777 219 P CB 0.431 32.182 31.700 0.086 0.000 1.184 220 A N -0.111 122.736 122.820 0.046 0.000 1.865 220 A HA -0.042 4.278 4.320 0.000 0.000 0.217 220 A C 0.985 178.587 177.584 0.030 0.000 1.191 220 A CA 2.359 54.416 52.037 0.032 0.000 0.623 220 A CB -1.276 17.735 19.000 0.018 0.000 0.826 220 A HN 0.658 nan 8.150 nan 0.000 0.444 221 S N -1.607 114.107 115.700 0.023 0.000 2.618 221 S HA 0.471 4.941 4.470 0.000 0.000 0.277 221 S C -0.550 174.058 174.600 0.013 0.000 1.138 221 S CA -0.005 58.204 58.200 0.015 0.000 0.844 221 S CB 1.602 64.801 63.200 -0.001 0.000 1.127 221 S HN 0.326 nan 8.310 nan 0.000 0.474 222 D N -0.716 119.688 120.400 0.007 0.000 2.328 222 D HA 0.358 4.998 4.640 0.000 0.000 0.221 222 D C 1.407 177.694 176.300 -0.022 0.000 1.072 222 D CA 0.319 54.318 54.000 -0.002 0.000 0.850 222 D CB -0.422 40.379 40.800 0.001 0.000 0.922 222 D HN 1.299 nan 8.370 nan 0.000 0.516 223 G N -1.034 107.744 108.800 -0.038 0.000 2.184 223 G HA2 -0.141 3.820 3.960 0.000 0.000 0.264 223 G HA3 -0.141 3.820 3.960 0.000 0.000 0.264 223 G C 1.037 175.862 174.900 -0.125 0.000 0.975 223 G CA 0.342 45.394 45.100 -0.079 0.000 0.642 223 G HN 1.317 nan 8.290 nan 0.000 0.536 224 G N -1.300 107.452 108.800 -0.079 0.000 3.532 224 G HA2 0.282 4.242 3.960 0.000 0.000 0.196 224 G HA3 0.282 4.242 3.960 0.000 0.000 0.196 224 G C 0.514 175.417 174.900 0.005 0.000 2.074 224 G CA 1.052 46.102 45.100 -0.083 0.000 1.323 224 G HN 1.980 nan 8.290 nan 0.000 0.439 225 S N 1.456 117.201 115.700 0.074 0.000 2.565 225 S HA 0.496 4.966 4.470 0.000 0.000 0.274 225 S C 0.535 175.171 174.600 0.060 0.000 1.309 225 S CA 0.459 58.754 58.200 0.158 0.000 1.043 225 S CB 1.008 64.429 63.200 0.369 0.000 0.939 225 S HN 0.664 nan 8.310 nan 0.000 0.504 226 K N 3.776 124.191 120.400 0.026 0.000 2.494 226 K HA 0.069 4.389 4.320 0.000 0.000 0.273 226 K C -0.280 176.300 176.600 -0.034 0.000 0.970 226 K CA 0.056 56.342 56.287 -0.003 0.000 0.963 226 K CB 0.152 32.648 32.500 -0.007 0.000 0.913 226 K HN 0.663 nan 8.250 nan 0.000 0.502 227 I N 2.921 123.456 120.570 -0.058 0.000 2.474 227 I HA -0.033 4.137 4.170 0.000 0.000 0.287 227 I C 1.441 177.468 176.117 -0.149 0.000 1.048 227 I CA -0.024 61.195 61.300 -0.135 0.000 1.383 227 I CB 1.464 39.338 38.000 -0.209 0.000 1.412 227 I HN 0.817 nan 8.210 nan 0.000 0.531 228 T N 4.229 118.678 114.554 -0.175 0.000 3.000 228 T HA 0.117 4.467 4.350 0.000 0.000 0.248 228 T C 0.109 174.718 174.700 -0.152 0.000 1.034 228 T CA 0.117 62.136 62.100 -0.136 0.000 1.060 228 T CB 0.006 68.808 68.868 -0.111 0.000 0.983 228 T HN 0.845 nan 8.240 nan 0.000 0.482 229 N N -0.503 118.050 118.700 -0.245 0.000 3.171 229 N HA 0.141 4.881 4.740 0.000 0.000 0.239 229 N C -2.152 173.167 175.510 -0.320 0.000 1.275 229 N CA -0.576 52.354 53.050 -0.199 0.000 0.920 229 N CB 0.541 38.973 38.487 -0.092 0.000 1.554 229 N HN 0.028 nan 8.380 nan 0.000 0.504 230 Y N 0.407 120.701 120.300 -0.010 0.000 2.387 230 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 230 Y C 0.399 176.187 175.900 -0.186 0.000 1.067 230 Y CA -0.639 57.398 58.100 -0.104 0.000 1.114 230 Y CB 1.612 40.038 38.460 -0.055 0.000 1.208 230 Y HN 0.386 nan 8.280 nan 0.000 0.458 231 I N 3.484 124.001 120.570 -0.088 0.000 2.377 231 I HA 0.385 4.555 4.170 0.000 0.000 0.293 231 I C -0.825 175.153 176.117 -0.232 0.000 0.987 231 I CA -0.994 60.212 61.300 -0.156 0.000 1.185 231 I CB 1.318 39.240 38.000 -0.130 0.000 1.341 231 I HN 0.205 nan 8.210 nan 0.000 0.455 232 V N 5.997 125.760 119.914 -0.252 0.000 2.427 232 V HA 0.362 4.482 4.120 0.000 0.000 0.286 232 V C -0.090 175.971 176.094 -0.056 0.000 1.034 232 V CA -0.505 61.673 62.300 -0.205 0.000 0.893 232 V CB 1.468 33.150 31.823 -0.237 0.000 0.982 232 V HN 0.719 nan 8.190 nan 0.000 0.452 233 E N 3.686 123.900 120.200 0.023 0.000 2.248 233 E HA 0.532 4.882 4.350 0.000 0.000 0.267 233 E C -1.032 175.828 176.600 0.435 0.000 0.877 233 E CA -0.933 55.565 56.400 0.162 0.000 0.759 233 E CB 2.756 32.492 29.700 0.059 0.000 1.182 233 E HN 0.756 nan 8.360 nan 0.000 0.418 234 K N 0.407 121.059 120.400 0.420 0.000 2.267 234 K HA 0.742 5.062 4.320 0.000 0.000 0.246 234 K C -1.142 175.472 176.600 0.023 0.000 0.954 234 K CA -0.754 55.692 56.287 0.265 0.000 0.824 234 K CB 1.980 34.563 32.500 0.138 0.000 1.167 234 K HN 0.493 nan 8.250 nan 0.000 0.431 235 C N 1.935 120.967 119.300 -0.446 0.000 2.551 235 C HA 0.688 5.148 4.460 0.000 0.000 0.332 235 C C -0.491 174.278 174.990 -0.368 0.000 1.139 235 C CA -0.320 58.299 59.018 -0.665 0.000 1.328 235 C CB 0.418 27.099 27.740 -1.765 0.000 1.903 235 C HN 0.965 nan 8.230 nan 0.000 0.459 236 A N 4.973 127.723 122.820 -0.116 0.000 2.457 236 A HA 0.407 4.727 4.320 0.000 0.000 0.298 236 A C 1.436 178.918 177.584 -0.170 0.000 1.288 236 A CA 0.647 52.678 52.037 -0.010 0.000 0.956 236 A CB -0.009 19.026 19.000 0.058 0.000 1.135 236 A HN 1.615 nan 8.150 nan 0.000 0.535 237 T N 0.560 114.995 114.554 -0.199 0.000 2.755 237 T HA -0.336 4.014 4.350 0.000 0.000 0.266 237 T C 1.828 176.443 174.700 -0.142 0.000 1.041 237 T CA 2.565 64.555 62.100 -0.183 0.000 1.147 237 T CB -1.071 67.710 68.868 -0.145 0.000 0.847 237 T HN 1.004 nan 8.240 nan 0.000 0.478 238 T N 0.764 115.238 114.554 -0.132 0.000 2.759 238 T HA 0.196 4.546 4.350 0.000 0.000 0.269 238 T C 0.645 175.294 174.700 -0.085 0.000 1.042 238 T CA 0.937 62.977 62.100 -0.100 0.000 1.140 238 T CB -0.608 68.203 68.868 -0.095 0.000 0.864 238 T HN 0.888 nan 8.240 nan 0.000 0.455 239 A N 0.615 123.377 122.820 -0.097 0.000 2.402 239 A HA 0.638 4.958 4.320 0.000 0.000 0.291 239 A C -0.972 176.533 177.584 -0.132 0.000 1.051 239 A CA -0.762 51.223 52.037 -0.086 0.000 0.716 239 A CB 1.425 20.394 19.000 -0.051 0.000 1.223 239 A HN 0.284 nan 8.150 nan 0.000 0.425 240 E N 1.450 121.578 120.200 -0.120 0.000 2.161 240 E HA 0.346 4.696 4.350 0.000 0.000 0.263 240 E C 0.067 176.596 176.600 -0.118 0.000 1.185 240 E CA 0.784 57.091 56.400 -0.155 0.000 0.938 240 E CB -0.051 29.603 29.700 -0.077 0.000 1.023 240 E HN 0.471 nan 8.360 nan 0.000 0.433 241 R N 3.700 124.080 120.500 -0.200 0.000 3.325 241 R HA 0.098 4.438 4.340 0.000 0.000 0.296 241 R C -1.630 174.611 176.300 -0.099 0.000 1.157 241 R CA -0.512 55.545 56.100 -0.071 0.000 1.156 241 R CB 0.142 30.426 30.300 -0.028 0.000 1.293 241 R HN 0.410 nan 8.270 nan 0.000 0.405 242 W N 5.357 126.652 121.300 -0.008 0.000 2.313 242 W HA 0.525 5.185 4.660 0.000 0.000 0.328 242 W C 0.038 176.549 176.519 -0.013 0.000 1.197 242 W CA -0.373 56.963 57.345 -0.016 0.000 1.235 242 W CB 0.907 30.354 29.460 -0.021 0.000 1.158 242 W HN 0.253 nan 8.180 nan 0.000 0.578 243 L N 3.333 124.714 121.223 0.264 0.000 2.388 243 L HA 0.542 4.882 4.340 0.000 0.000 0.264 243 L C 0.079 177.021 176.870 0.120 0.000 0.998 243 L CA -1.626 53.299 54.840 0.142 0.000 0.817 243 L CB 1.396 43.502 42.059 0.078 0.000 1.338 243 L HN 0.194 nan 8.230 nan 0.000 0.414 244 R N 1.040 121.579 120.500 0.066 0.000 2.537 244 R HA 0.194 4.534 4.340 0.000 0.000 0.280 244 R C 0.365 176.687 176.300 0.037 0.000 1.058 244 R CA -0.122 55.996 56.100 0.030 0.000 1.057 244 R CB 1.126 31.428 30.300 0.003 0.000 0.973 244 R HN 0.510 nan 8.270 nan 0.000 0.438 245 V N 0.465 120.398 119.914 0.031 0.000 3.473 245 V HA 0.332 4.452 4.120 0.000 0.000 0.253 245 V C 0.910 177.035 176.094 0.053 0.000 1.340 245 V CA 0.875 63.215 62.300 0.066 0.000 1.103 245 V CB 0.744 32.648 31.823 0.134 0.000 0.881 245 V HN 0.938 nan 8.190 nan 0.000 0.451 246 G N -0.460 108.287 108.800 -0.087 0.000 2.321 246 G HA2 0.519 4.479 3.960 0.000 0.000 0.296 246 G HA3 0.519 4.479 3.960 0.000 0.000 0.296 246 G C -2.167 172.513 174.900 -0.366 0.000 1.287 246 G CA -0.510 44.473 45.100 -0.194 0.000 0.846 246 G HN 0.052 nan 8.290 nan 0.000 0.508 247 Q N -1.219 118.366 119.800 -0.359 0.000 2.379 247 Q HA 0.703 5.043 4.340 0.000 0.000 0.278 247 Q C -0.860 175.042 176.000 -0.162 0.000 1.068 247 Q CA -0.850 54.811 55.803 -0.237 0.000 0.816 247 Q CB 2.727 31.405 28.738 -0.100 0.000 1.387 247 Q HN 1.277 nan 8.270 nan 0.000 0.413 248 A N 0.950 123.766 122.820 -0.006 0.000 2.572 248 A HA 0.548 4.869 4.320 0.000 0.000 0.295 248 A C -0.341 177.387 177.584 0.239 0.000 1.072 248 A CA -0.602 51.533 52.037 0.163 0.000 0.691 248 A CB 1.502 20.683 19.000 0.302 0.000 1.291 248 A HN 0.800 nan 8.150 nan 0.000 0.404 249 R N -0.064 120.554 120.500 0.196 0.000 2.112 249 R HA 0.066 4.407 4.340 0.000 0.000 0.216 249 R C -0.174 176.297 176.300 0.285 0.000 1.080 249 R CA 0.528 56.734 56.100 0.177 0.000 0.996 249 R CB 0.011 30.369 30.300 0.096 0.000 0.902 249 R HN 0.707 nan 8.270 nan 0.000 0.449 250 E N 0.588 120.924 120.200 0.227 0.000 2.374 250 E HA -0.004 4.346 4.350 0.000 0.000 0.260 250 E C 0.390 177.036 176.600 0.075 0.000 1.101 250 E CA 0.180 56.660 56.400 0.134 0.000 0.907 250 E CB 0.853 30.565 29.700 0.020 0.000 1.014 250 E HN 0.139 nan 8.360 nan 0.000 0.427 251 T N -0.266 114.134 114.554 -0.257 0.000 3.509 251 T HA 0.127 4.477 4.350 0.000 0.000 0.250 251 T C 0.256 173.845 174.700 -1.851 0.000 1.076 251 T CA -0.253 61.210 62.100 -1.061 0.000 0.966 251 T CB -0.775 67.615 68.868 -0.797 0.000 1.046 251 T HN 0.417 nan 8.240 nan 0.000 0.591 252 R N -1.184 118.674 120.500 -1.070 0.000 2.643 252 R HA 0.684 5.024 4.340 0.000 0.000 0.269 252 R C -2.164 174.093 176.300 -0.072 0.000 1.037 252 R CA -1.188 54.482 56.100 -0.717 0.000 0.894 252 R CB 1.210 31.271 30.300 -0.398 0.000 1.238 252 R HN 0.161 nan 8.270 nan 0.000 0.459 253 Y N 0.121 120.377 120.300 -0.073 0.000 2.592 253 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 253 Y C -1.561 174.330 175.900 -0.016 0.000 1.136 253 Y CA -0.488 57.643 58.100 0.052 0.000 1.042 253 Y CB 2.942 41.535 38.460 0.220 0.000 1.325 253 Y HN 0.748 nan 8.280 nan 0.000 0.457 254 T N 4.710 118.808 114.554 -0.760 0.000 2.788 254 T HA 0.517 4.867 4.350 0.000 0.000 0.296 254 T C -1.033 173.229 174.700 -0.730 0.000 1.009 254 T CA -0.468 61.289 62.100 -0.573 0.000 0.949 254 T CB 0.387 69.013 68.868 -0.403 0.000 0.946 254 T HN 0.424 nan 8.240 nan 0.000 0.453 255 V N 6.304 125.991 119.914 -0.379 0.000 2.607 255 V HA 0.606 4.726 4.120 0.000 0.000 0.289 255 V C 0.513 176.508 176.094 -0.164 0.000 1.053 255 V CA -0.579 61.597 62.300 -0.207 0.000 0.996 255 V CB 0.711 32.392 31.823 -0.237 0.000 0.995 255 V HN 0.836 nan 8.190 nan 0.000 0.476 256 I N 0.500 121.012 120.570 -0.095 0.000 3.567 256 I HA 0.653 4.823 4.170 0.000 0.000 0.302 256 I C 0.173 176.259 176.117 -0.053 0.000 1.158 256 I CA -1.200 60.058 61.300 -0.070 0.000 1.027 256 I CB 1.784 39.742 38.000 -0.070 0.000 1.363 256 I HN 0.527 nan 8.210 nan 0.000 0.480 257 N N 0.492 119.168 118.700 -0.041 0.000 2.721 257 N HA -0.159 4.581 4.740 0.000 0.000 0.249 257 N C -0.964 174.479 175.510 -0.112 0.000 1.072 257 N CA 0.811 53.824 53.050 -0.062 0.000 0.710 257 N CB -1.470 36.974 38.487 -0.072 0.000 0.993 257 N HN 0.417 nan 8.380 nan 0.000 0.547 258 L N -0.768 120.437 121.223 -0.029 0.000 2.421 258 L HA 0.291 4.631 4.340 0.000 0.000 0.263 258 L C 1.306 178.289 176.870 0.189 0.000 1.122 258 L CA -0.719 54.156 54.840 0.058 0.000 0.804 258 L CB 0.267 42.433 42.059 0.179 0.000 1.150 258 L HN -0.075 nan 8.230 nan 0.000 0.457 259 F N 0.894 121.047 119.950 0.338 0.000 2.163 259 F HA 0.147 4.674 4.527 0.000 0.000 0.297 259 F C 1.402 177.268 175.800 0.111 0.000 1.094 259 F CA 0.717 58.825 58.000 0.180 0.000 1.290 259 F CB -0.463 38.616 39.000 0.132 0.000 1.017 259 F HN 0.603 nan 8.300 nan 0.000 0.483 260 G N -1.207 107.784 108.800 0.319 0.000 2.784 260 G HA2 0.352 4.312 3.960 0.000 0.000 0.686 260 G HA3 0.352 4.312 3.960 0.000 0.000 0.686 260 G C 0.263 175.210 174.900 0.079 0.000 1.156 260 G CA 0.040 45.243 45.100 0.171 0.000 0.757 260 G HN 0.828 nan 8.290 nan 0.000 0.642 261 K N -1.415 119.010 120.400 0.042 0.000 3.156 261 K HA 0.150 4.470 4.320 0.000 0.000 0.266 261 K C 0.636 177.200 176.600 -0.059 0.000 0.966 261 K CA 3.049 59.332 56.287 -0.007 0.000 0.719 261 K CB -2.120 30.371 32.500 -0.015 0.000 1.333 261 K HN 2.274 nan 8.250 nan 0.000 0.468 262 T N -0.352 114.141 114.554 -0.101 0.000 2.909 262 T HA 0.575 4.925 4.350 0.000 0.000 0.299 262 T C -0.396 174.088 174.700 -0.361 0.000 1.073 262 T CA 0.065 62.000 62.100 -0.275 0.000 0.999 262 T CB 1.918 70.522 68.868 -0.441 0.000 1.098 262 T HN 0.677 nan 8.240 nan 0.000 0.477 263 S N 1.980 117.472 115.700 -0.347 0.000 2.465 263 S HA 0.589 5.060 4.470 0.000 0.000 0.279 263 S C -1.239 173.154 174.600 -0.345 0.000 1.201 263 S CA -0.402 57.651 58.200 -0.246 0.000 1.053 263 S CB -0.203 62.906 63.200 -0.153 0.000 0.953 263 S HN 0.550 nan 8.310 nan 0.000 0.488 264 Y N 2.293 122.517 120.300 -0.126 0.000 2.602 264 Y HA 0.546 5.096 4.550 0.000 0.000 0.342 264 Y C 0.431 176.059 175.900 -0.454 0.000 1.029 264 Y CA -1.147 56.755 58.100 -0.330 0.000 1.080 264 Y CB 1.842 40.089 38.460 -0.356 0.000 1.284 264 Y HN 0.444 nan 8.280 nan 0.000 0.485 265 Q N 1.299 120.767 119.800 -0.554 0.000 2.416 265 Q HA 0.489 4.829 4.340 0.000 0.000 0.281 265 Q C -2.046 173.573 176.000 -0.635 0.000 1.067 265 Q CA -0.908 54.635 55.803 -0.434 0.000 0.809 265 Q CB 3.264 31.873 28.738 -0.215 0.000 1.418 265 Q HN 0.522 nan 8.270 nan 0.000 0.411 266 F N 1.322 121.479 119.950 0.344 0.000 2.561 266 F HA 0.501 5.028 4.527 0.000 0.000 0.313 266 F C -0.005 175.947 175.800 0.254 0.000 1.126 266 F CA -0.872 57.350 58.000 0.370 0.000 0.918 266 F CB 1.509 40.628 39.000 0.198 0.000 1.199 266 F HN 0.351 nan 8.300 nan 0.000 0.444 267 R N 1.540 122.169 120.500 0.215 0.000 2.892 267 R HA 0.948 5.288 4.340 0.000 0.000 0.265 267 R C -2.132 174.029 176.300 -0.232 0.000 1.025 267 R CA -0.818 55.184 56.100 -0.163 0.000 0.982 267 R CB 1.969 31.895 30.300 -0.623 0.000 1.185 267 R HN 0.493 nan 8.270 nan 0.000 0.484 268 V N 2.692 122.398 119.914 -0.346 0.000 2.656 268 V HA 0.465 4.585 4.120 0.000 0.000 0.307 268 V C -0.253 175.601 176.094 -0.401 0.000 1.051 268 V CA -0.817 61.172 62.300 -0.519 0.000 0.893 268 V CB 2.008 33.184 31.823 -1.078 0.000 0.999 268 V HN 0.641 nan 8.190 nan 0.000 0.426 269 I N 3.664 124.051 120.570 -0.305 0.000 2.377 269 I HA 0.690 4.860 4.170 0.000 0.000 0.293 269 I C 0.425 176.500 176.117 -0.069 0.000 0.987 269 I CA -0.468 60.723 61.300 -0.180 0.000 1.185 269 I CB 1.870 39.769 38.000 -0.168 0.000 1.341 269 I HN 0.695 nan 8.210 nan 0.000 0.455 270 A N 5.940 128.745 122.820 -0.026 0.000 2.310 270 A HA 0.624 4.944 4.320 0.000 0.000 0.299 270 A C -0.419 177.089 177.584 -0.128 0.000 1.147 270 A CA -0.284 51.725 52.037 -0.047 0.000 0.818 270 A CB 0.882 19.912 19.000 0.050 0.000 1.096 270 A HN 0.789 nan 8.150 nan 0.000 0.495 271 E N 1.770 121.843 120.200 -0.210 0.000 2.308 271 E HA 0.446 4.796 4.350 0.000 0.000 0.275 271 E C -1.378 175.134 176.600 -0.147 0.000 0.890 271 E CA -0.731 55.582 56.400 -0.146 0.000 0.754 271 E CB 1.371 30.994 29.700 -0.129 0.000 1.207 271 E HN 0.833 nan 8.360 nan 0.000 0.426 272 N N 2.486 121.137 118.700 -0.082 0.000 2.701 272 N HA 0.204 4.945 4.740 0.000 0.000 0.290 272 N C 0.376 175.838 175.510 -0.081 0.000 1.338 272 N CA -0.754 52.257 53.050 -0.066 0.000 0.799 272 N CB 0.737 39.227 38.487 0.006 0.000 1.491 272 N HN 0.419 nan 8.380 nan 0.000 0.540 273 K N -0.405 119.897 120.400 -0.163 0.000 2.228 273 K HA -0.006 4.314 4.320 0.000 0.000 0.205 273 K C 0.731 177.107 176.600 -0.374 0.000 1.045 273 K CA 1.647 57.731 56.287 -0.338 0.000 0.931 273 K CB -0.625 31.505 32.500 -0.616 0.000 0.727 273 K HN 0.549 nan 8.250 nan 0.000 0.458 274 F N -0.771 119.103 119.950 -0.128 0.000 2.710 274 F HA 0.246 4.773 4.527 0.000 0.000 0.298 274 F C 1.371 177.132 175.800 -0.066 0.000 1.137 274 F CA 0.826 58.777 58.000 -0.081 0.000 1.444 274 F CB 0.482 39.438 39.000 -0.073 0.000 1.111 274 F HN 0.223 nan 8.300 nan 0.000 0.580 275 G N -0.279 108.562 108.800 0.068 0.000 2.346 275 G HA2 0.136 4.096 3.960 0.000 0.000 0.294 275 G HA3 0.136 4.096 3.960 0.000 0.000 0.294 275 G C -1.657 173.236 174.900 -0.012 0.000 1.294 275 G CA -1.216 43.895 45.100 0.019 0.000 0.962 275 G HN -0.032 nan 8.290 nan 0.000 0.508 276 L N 1.245 122.451 121.223 -0.029 0.000 2.307 276 L HA 0.614 4.954 4.340 0.000 0.000 0.282 276 L C 1.356 178.196 176.870 -0.050 0.000 1.051 276 L CA -0.548 54.261 54.840 -0.051 0.000 0.804 276 L CB 1.497 43.518 42.059 -0.063 0.000 1.197 276 L HN 0.890 nan 8.230 nan 0.000 0.431 277 S N 2.206 117.871 115.700 -0.058 0.000 2.626 277 S HA 0.314 4.784 4.470 0.000 0.000 0.257 277 S C 0.092 174.648 174.600 -0.073 0.000 1.288 277 S CA -0.795 57.372 58.200 -0.056 0.000 0.980 277 S CB 0.937 64.108 63.200 -0.048 0.000 0.975 277 S HN 0.446 nan 8.310 nan 0.000 0.577 278 K N 1.170 121.527 120.400 -0.071 0.000 2.168 278 K HA 0.358 4.678 4.320 0.000 0.000 0.258 278 K C -2.542 173.986 176.600 -0.119 0.000 1.010 278 K CA -1.801 54.434 56.287 -0.087 0.000 0.929 278 K CB -0.055 32.403 32.500 -0.070 0.000 0.998 278 K HN 0.441 nan 8.250 nan 0.000 0.479 279 P HA -0.022 nan 4.420 nan 0.000 0.272 279 P C -0.209 176.978 177.300 -0.189 0.000 1.223 279 P CA -0.020 62.941 63.100 -0.231 0.000 0.784 279 P CB 0.574 32.064 31.700 -0.351 0.000 0.923 280 S N 0.673 116.253 115.700 -0.201 0.000 2.617 280 S HA 0.205 4.676 4.470 0.000 0.000 0.259 280 S C 0.215 174.749 174.600 -0.110 0.000 1.301 280 S CA -0.499 57.620 58.200 -0.134 0.000 0.984 280 S CB 0.114 63.229 63.200 -0.141 0.000 0.954 280 S HN 0.308 nan 8.310 nan 0.000 0.572 281 E N 2.022 122.196 120.200 -0.043 0.000 2.376 281 E HA 0.312 4.662 4.350 0.000 0.000 0.266 281 E C -2.353 174.263 176.600 0.026 0.000 1.009 281 E CA -1.677 54.722 56.400 -0.002 0.000 0.902 281 E CB 0.173 29.887 29.700 0.024 0.000 0.972 281 E HN 0.437 nan 8.360 nan 0.000 0.439 282 P HA 0.039 nan 4.420 nan 0.000 0.271 282 P C -0.718 176.694 177.300 0.187 0.000 1.216 282 P CA -0.372 62.843 63.100 0.191 0.000 0.776 282 P CB 0.797 32.733 31.700 0.394 0.000 0.881 283 S N 1.821 117.660 115.700 0.230 0.000 2.572 283 S HA 0.040 4.510 4.470 0.000 0.000 0.267 283 S C 0.386 175.091 174.600 0.176 0.000 1.361 283 S CA -0.481 57.849 58.200 0.216 0.000 1.009 283 S CB -0.065 63.324 63.200 0.315 0.000 0.888 283 S HN 0.365 nan 8.310 nan 0.000 0.553 284 E N 2.032 122.320 120.200 0.147 0.000 2.414 284 E HA 0.254 4.604 4.350 0.000 0.000 0.263 284 E C -2.222 174.445 176.600 0.112 0.000 1.000 284 E CA -1.859 54.606 56.400 0.109 0.000 0.914 284 E CB -0.199 29.556 29.700 0.092 0.000 0.948 284 E HN 0.471 nan 8.360 nan 0.000 0.444 285 P HA 0.030 nan 4.420 nan 0.000 0.269 285 P C -0.430 176.915 177.300 0.075 0.000 1.209 285 P CA 0.182 63.310 63.100 0.047 0.000 0.776 285 P CB 0.610 32.313 31.700 0.005 0.000 0.876 286 T N -0.347 114.267 114.554 0.101 0.000 2.864 286 T HA 0.684 5.034 4.350 0.000 0.000 0.299 286 T C -0.750 174.013 174.700 0.105 0.000 1.166 286 T CA -0.806 61.365 62.100 0.120 0.000 1.007 286 T CB 0.918 69.895 68.868 0.182 0.000 1.219 286 T HN 0.059 nan 8.240 nan 0.000 0.506 287 I N 2.192 122.812 120.570 0.083 0.000 2.493 287 I HA 0.403 4.573 4.170 0.000 0.000 0.298 287 I C 0.917 177.089 176.117 0.092 0.000 0.998 287 I CA -0.706 60.625 61.300 0.052 0.000 1.137 287 I CB 1.310 39.317 38.000 0.012 0.000 1.310 287 I HN 0.913 nan 8.210 nan 0.000 0.445 288 T N 4.148 118.761 114.554 0.099 0.000 2.766 288 T HA 0.333 4.683 4.350 0.000 0.000 0.295 288 T C 0.505 175.252 174.700 0.079 0.000 1.024 288 T CA -0.700 61.480 62.100 0.133 0.000 1.018 288 T CB 1.140 70.117 68.868 0.181 0.000 1.002 288 T HN 0.353 nan 8.240 nan 0.000 0.532 289 K N 0.415 120.861 120.400 0.078 0.000 2.502 289 K HA 0.371 4.691 4.320 0.000 0.000 0.252 289 K C 0.704 177.332 176.600 0.047 0.000 1.043 289 K CA -0.862 55.456 56.287 0.052 0.000 0.999 289 K CB 0.300 32.828 32.500 0.046 0.000 1.343 289 K HN 0.873 nan 8.250 nan 0.000 0.513 290 E N 0.000 120.220 120.200 0.033 0.000 2.725 290 E HA 0.000 4.350 4.350 0.000 0.000 0.291 290 E CA 0.000 56.416 56.400 0.027 0.000 0.976 290 E CB 0.000 29.718 29.700 0.029 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440