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 1oyl_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG ALSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.288 177.300 -0.020 0.000 1.155 10 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 10 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 11 Q N -0.248 119.541 119.800 -0.019 0.000 1.984 11 Q HA -0.013 4.467 4.340 0.234 0.000 0.196 11 Q C -0.273 175.712 176.000 -0.025 0.000 0.975 11 Q CA 1.059 56.850 55.803 -0.020 0.000 0.827 11 Q CB -0.004 28.724 28.738 -0.016 0.000 0.894 11 Q HN 0.437 nan 8.270 nan 0.000 0.438 12 D N 1.219 121.604 120.400 -0.026 0.000 2.414 12 D HA -0.047 4.733 4.640 0.234 0.000 0.242 12 D C 1.050 177.323 176.300 -0.045 0.000 1.129 12 D CA 0.110 54.090 54.000 -0.033 0.000 0.885 12 D CB 1.196 41.980 40.800 -0.027 0.000 1.198 12 D HN 0.280 nan 8.370 nan 0.000 0.437 13 L N 2.301 123.491 121.223 -0.057 0.000 2.012 13 L HA -0.266 4.214 4.340 0.234 0.000 0.210 13 L C 2.396 179.196 176.870 -0.116 0.000 1.073 13 L CA 1.603 56.394 54.840 -0.081 0.000 0.748 13 L CB -0.253 41.756 42.059 -0.083 0.000 0.891 13 L HN 0.436 nan 8.230 nan 0.000 0.431 14 S N -1.227 114.415 115.700 -0.096 0.000 2.383 14 S HA -0.307 4.303 4.470 0.234 0.000 0.229 14 S C 1.776 176.342 174.600 -0.057 0.000 1.030 14 S CA 1.629 59.775 58.200 -0.089 0.000 1.002 14 S CB -0.458 62.743 63.200 0.001 0.000 0.829 14 S HN 0.575 nan 8.310 nan 0.000 0.467 15 E N 1.476 121.654 120.200 -0.037 0.000 2.107 15 E HA 0.001 4.491 4.350 0.234 0.000 0.191 15 E C 2.196 178.776 176.600 -0.032 0.000 0.982 15 E CA 0.789 57.178 56.400 -0.019 0.000 0.809 15 E CB -0.431 29.259 29.700 -0.015 0.000 0.756 15 E HN 0.667 nan 8.360 nan 0.000 0.459 16 A N 1.002 123.790 122.820 -0.053 0.000 1.877 16 A HA -0.154 4.307 4.320 0.234 0.000 0.216 16 A C 2.167 179.710 177.584 -0.068 0.000 1.186 16 A CA 1.057 53.061 52.037 -0.054 0.000 0.620 16 A CB -0.691 18.274 19.000 -0.058 0.000 0.822 16 A HN 0.284 nan 8.150 nan 0.000 0.443 17 L N -0.633 120.511 121.223 -0.132 0.000 2.012 17 L HA -0.231 4.249 4.340 0.234 0.000 0.210 17 L C 2.676 179.540 176.870 -0.010 0.000 1.073 17 L CA 2.074 56.808 54.840 -0.177 0.000 0.748 17 L CB -0.423 41.265 42.059 -0.619 0.000 0.891 17 L HN 0.467 nan 8.230 nan 0.000 0.431 18 K N 0.179 120.604 120.400 0.042 0.000 2.063 18 K HA -0.272 4.188 4.320 0.234 0.000 0.208 18 K C 2.088 178.710 176.600 0.036 0.000 1.048 18 K CA 1.892 58.252 56.287 0.121 0.000 0.928 18 K CB -0.038 32.525 32.500 0.104 0.000 0.713 18 K HN 0.307 nan 8.250 nan 0.000 0.442 19 E N -0.182 120.020 120.200 0.005 0.000 2.047 19 E HA -0.178 4.313 4.350 0.234 0.000 0.191 19 E C 1.761 178.347 176.600 -0.024 0.000 0.987 19 E CA 1.079 57.472 56.400 -0.013 0.000 0.799 19 E CB -0.171 29.520 29.700 -0.015 0.000 0.752 19 E HN 0.407 nan 8.360 nan 0.000 0.449 20 A N 0.379 123.184 122.820 -0.024 0.000 2.019 20 A HA -0.122 4.338 4.320 0.234 0.000 0.219 20 A C 2.207 179.757 177.584 -0.056 0.000 1.164 20 A CA 1.878 53.896 52.037 -0.032 0.000 0.644 20 A CB -0.626 18.359 19.000 -0.026 0.000 0.805 20 A HN 0.476 nan 8.150 nan 0.000 0.449 21 T N -3.771 110.742 114.554 -0.068 0.000 3.105 21 T HA 0.233 4.723 4.350 0.234 0.000 0.253 21 T C 1.360 175.909 174.700 -0.251 0.000 1.047 21 T CA 0.304 62.276 62.100 -0.212 0.000 0.944 21 T CB 0.112 68.839 68.868 -0.235 0.000 1.016 21 T HN 0.417 nan 8.240 nan 0.000 0.544 22 K N 1.397 121.726 120.400 -0.118 0.000 2.063 22 K HA -0.147 4.313 4.320 0.234 0.000 0.208 22 K C 2.357 178.920 176.600 -0.062 0.000 1.048 22 K CA 1.643 57.881 56.287 -0.082 0.000 0.928 22 K CB -0.107 32.363 32.500 -0.050 0.000 0.713 22 K HN 0.561 nan 8.250 nan 0.000 0.442 23 E N 1.121 121.278 120.200 -0.072 0.000 2.023 23 E HA -0.189 4.301 4.350 0.234 0.000 0.196 23 E C 1.969 178.530 176.600 -0.065 0.000 1.003 23 E CA 2.086 58.457 56.400 -0.049 0.000 0.809 23 E CB -0.046 29.628 29.700 -0.044 0.000 0.755 23 E HN 0.174 nan 8.360 nan 0.000 0.449 24 V N -0.548 119.276 119.914 -0.149 0.000 2.626 24 V HA -0.187 4.073 4.120 0.234 0.000 0.252 24 V C 2.658 178.638 176.094 -0.190 0.000 1.067 24 V CA 2.126 64.327 62.300 -0.165 0.000 1.081 24 V CB -0.999 30.695 31.823 -0.214 0.000 0.686 24 V HN 0.366 nan 8.190 nan 0.000 0.468 25 H N 1.466 120.275 119.070 -0.435 0.000 2.357 25 H HA -0.120 4.574 4.556 0.230 0.000 0.301 25 H C 2.245 177.602 175.328 0.048 0.000 1.082 25 H CA 2.353 58.295 56.048 -0.177 0.000 1.342 25 H CB -0.315 29.350 29.762 -0.161 0.000 1.389 25 H HN 0.494 nan 8.280 nan 0.000 0.511 26 T N 0.840 115.494 114.554 0.166 0.000 2.788 26 T HA -0.163 4.327 4.350 0.234 0.000 0.268 26 T C 2.015 176.766 174.700 0.084 0.000 1.044 26 T CA 1.403 63.588 62.100 0.141 0.000 1.139 26 T CB -0.173 68.751 68.868 0.094 0.000 0.867 26 T HN 0.425 nan 8.240 nan 0.000 0.454 27 Q N 0.388 120.227 119.800 0.064 0.000 2.096 27 Q HA -0.114 4.366 4.340 0.234 0.000 0.204 27 Q C 2.504 178.573 176.000 0.116 0.000 0.982 27 Q CA 1.485 57.333 55.803 0.075 0.000 0.850 27 Q CB -0.256 28.518 28.738 0.060 0.000 0.901 27 Q HN 0.575 nan 8.270 nan 0.000 0.422 28 A N 0.688 123.591 122.820 0.139 0.000 1.898 28 A HA -0.209 4.252 4.320 0.234 0.000 0.216 28 A C 1.724 179.386 177.584 0.130 0.000 1.181 28 A CA 1.568 53.740 52.037 0.225 0.000 0.620 28 A CB -0.445 18.716 19.000 0.269 0.000 0.819 28 A HN 0.480 nan 8.150 nan 0.000 0.442 29 E N -0.019 120.209 120.200 0.046 0.000 2.150 29 E HA -0.145 4.346 4.350 0.234 0.000 0.193 29 E C 1.171 177.798 176.600 0.044 0.000 0.985 29 E CA 1.008 57.429 56.400 0.036 0.000 0.814 29 E CB -0.156 29.591 29.700 0.078 0.000 0.752 29 E HN 0.513 nan 8.360 nan 0.000 0.466 30 N N 0.598 119.337 118.700 0.064 0.000 2.463 30 N HA 0.032 4.912 4.740 0.234 0.000 0.181 30 N C 0.043 175.594 175.510 0.068 0.000 1.078 30 N CA 0.306 53.392 53.050 0.059 0.000 0.902 30 N CB 0.044 38.566 38.487 0.059 0.000 0.970 30 N HN 0.037 nan 8.380 nan 0.000 0.451 31 A N 1.030 123.909 122.820 0.098 0.000 2.540 31 A HA -0.055 4.406 4.320 0.234 0.000 0.239 31 A C 1.468 179.104 177.584 0.087 0.000 1.061 31 A CA -0.126 51.992 52.037 0.134 0.000 0.758 31 A CB 0.204 19.361 19.000 0.262 0.000 0.991 31 A HN 0.328 nan 8.150 nan 0.000 0.502 32 E N 1.591 121.854 120.200 0.105 0.000 2.086 32 E HA -0.253 4.237 4.350 0.234 0.000 0.200 32 E C 1.362 178.010 176.600 0.080 0.000 1.012 32 E CA 1.953 58.403 56.400 0.084 0.000 0.812 32 E CB -0.184 29.574 29.700 0.096 0.000 0.743 32 E HN 0.835 nan 8.360 nan 0.000 0.453 33 F N 0.488 120.426 119.950 -0.020 0.000 2.134 33 F HA -0.213 4.454 4.527 0.233 0.000 0.299 33 F C 2.225 177.952 175.800 -0.122 0.000 1.097 33 F CA 1.358 59.325 58.000 -0.056 0.000 1.264 33 F CB -0.061 38.901 39.000 -0.063 0.000 1.001 33 F HN 0.081 nan 8.300 nan 0.000 0.479 34 M N -0.148 119.326 119.600 -0.209 0.000 2.254 34 M HA -0.111 4.509 4.480 0.234 0.000 0.265 34 M C 2.212 178.444 176.300 -0.114 0.000 1.066 34 M CA 1.328 56.456 55.300 -0.288 0.000 1.123 34 M CB -1.012 31.392 32.600 -0.328 0.000 1.388 34 M HN 0.159 nan 8.290 nan 0.000 0.425 35 R N 0.120 120.580 120.500 -0.068 0.000 2.070 35 R HA -0.113 4.368 4.340 0.234 0.000 0.233 35 R C 1.907 178.179 176.300 -0.046 0.000 1.137 35 R CA 1.243 57.326 56.100 -0.028 0.000 0.945 35 R CB -0.529 29.766 30.300 -0.008 0.000 0.845 35 R HN 0.460 nan 8.270 nan 0.000 0.430 36 N N 0.625 119.272 118.700 -0.088 0.000 2.104 36 N HA -0.191 4.689 4.740 0.234 0.000 0.190 36 N C 1.651 177.076 175.510 -0.142 0.000 1.024 36 N CA 1.126 54.106 53.050 -0.117 0.000 0.853 36 N CB -0.407 37.992 38.487 -0.146 0.000 1.008 36 N HN 0.108 nan 8.380 nan 0.000 0.424 37 F N 2.250 121.988 119.950 -0.353 0.000 2.126 37 F HA -0.176 4.493 4.527 0.237 0.000 0.299 37 F C 2.371 178.066 175.800 -0.174 0.000 1.096 37 F CA 1.493 59.306 58.000 -0.311 0.000 1.255 37 F CB -0.142 38.624 39.000 -0.389 0.000 0.997 37 F HN 0.072 nan 8.300 nan 0.000 0.479 38 Q N -0.138 119.739 119.800 0.128 0.000 2.172 38 Q HA -0.141 4.339 4.340 0.234 0.000 0.200 38 Q C 1.559 177.546 176.000 -0.022 0.000 0.964 38 Q CA 1.291 57.144 55.803 0.083 0.000 0.855 38 Q CB -0.188 28.594 28.738 0.073 0.000 0.918 38 Q HN 0.383 nan 8.270 nan 0.000 0.444 39 K N -0.094 120.276 120.400 -0.051 0.000 2.569 39 K HA 0.071 4.531 4.320 0.234 0.000 0.193 39 K C 0.737 177.273 176.600 -0.106 0.000 1.026 39 K CA 0.427 56.676 56.287 -0.064 0.000 1.093 39 K CB 0.157 32.625 32.500 -0.053 0.000 0.849 39 K HN 0.342 nan 8.250 nan 0.000 0.509 40 G N 1.634 110.335 108.800 -0.165 0.000 2.166 40 G HA2 -0.333 3.767 3.960 0.234 0.000 0.260 40 G HA3 -0.333 3.767 3.960 0.234 0.000 0.260 40 G C -0.014 174.754 174.900 -0.221 0.000 0.986 40 G CA 0.078 45.044 45.100 -0.222 0.000 0.683 40 G HN 0.470 nan 8.290 nan 0.000 0.527 41 Q N -0.025 119.656 119.800 -0.198 0.000 2.963 41 Q HA 0.521 5.002 4.340 0.234 0.000 0.262 41 Q C -0.413 175.469 176.000 -0.197 0.000 1.318 41 Q CA -0.171 55.535 55.803 -0.161 0.000 1.089 41 Q CB 1.501 30.174 28.738 -0.109 0.000 1.424 41 Q HN 0.297 nan 8.270 nan 0.000 0.560 42 V N 1.305 121.077 119.914 -0.237 0.000 2.604 42 V HA 0.515 4.775 4.120 0.234 0.000 0.305 42 V C -0.110 175.923 176.094 -0.102 0.000 1.043 42 V CA -0.355 61.825 62.300 -0.201 0.000 0.888 42 V CB 2.158 33.776 31.823 -0.341 0.000 0.995 42 V HN 0.648 nan 8.190 nan 0.000 0.429 43 T N 3.412 117.963 114.554 -0.005 0.000 2.944 43 T HA 0.473 4.963 4.350 0.234 0.000 0.284 43 T C 1.057 175.798 174.700 0.068 0.000 1.010 43 T CA -0.626 61.489 62.100 0.025 0.000 1.025 43 T CB 1.412 70.309 68.868 0.049 0.000 1.079 43 T HN 0.658 nan 8.240 nan 0.000 0.516 44 R N 0.279 120.821 120.500 0.070 0.000 2.120 44 R HA -0.080 4.400 4.340 0.234 0.000 0.234 44 R C 1.542 177.889 176.300 0.079 0.000 1.123 44 R CA 1.508 57.671 56.100 0.105 0.000 0.975 44 R CB -0.313 30.090 30.300 0.172 0.000 0.866 44 R HN 0.692 nan 8.270 nan 0.000 0.446 45 D N -0.286 120.160 120.400 0.077 0.000 2.144 45 D HA -0.088 4.693 4.640 0.234 0.000 0.200 45 D C 1.869 178.234 176.300 0.108 0.000 0.978 45 D CA 1.435 55.477 54.000 0.070 0.000 0.833 45 D CB -0.353 40.494 40.800 0.078 0.000 0.961 45 D HN 0.353 nan 8.370 nan 0.000 0.470 46 G N 0.006 108.909 108.800 0.172 0.000 2.402 46 G HA2 -0.253 3.847 3.960 0.234 0.000 0.216 46 G HA3 -0.253 3.847 3.960 0.234 0.000 0.216 46 G C 1.474 176.563 174.900 0.316 0.000 1.162 46 G CA 0.070 45.352 45.100 0.304 0.000 0.777 46 G HN 0.194 nan 8.290 nan 0.000 0.539 47 F N 1.491 121.474 119.950 0.055 0.000 2.186 47 F HA 0.088 4.756 4.527 0.235 0.000 0.299 47 F C 2.660 178.317 175.800 -0.238 0.000 1.090 47 F CA 1.444 59.404 58.000 -0.066 0.000 1.307 47 F CB -0.022 38.808 39.000 -0.283 0.000 1.019 47 F HN 0.026 nan 8.300 nan 0.000 0.489 48 K N 0.079 120.345 120.400 -0.222 0.000 2.063 48 K HA -0.185 4.275 4.320 0.234 0.000 0.208 48 K C 2.166 178.762 176.600 -0.007 0.000 1.048 48 K CA 1.679 57.821 56.287 -0.242 0.000 0.928 48 K CB -0.477 31.869 32.500 -0.257 0.000 0.713 48 K HN 0.325 nan 8.250 nan 0.000 0.442 49 L N 0.597 121.843 121.223 0.037 0.000 2.083 49 L HA -0.205 4.275 4.340 0.234 0.000 0.209 49 L C 2.284 179.130 176.870 -0.040 0.000 1.083 49 L CA 0.930 55.805 54.840 0.058 0.000 0.752 49 L CB -0.268 41.812 42.059 0.036 0.000 0.899 49 L HN 0.039 nan 8.230 nan 0.000 0.433 50 V N -0.567 119.278 119.914 -0.116 0.000 2.295 50 V HA -0.319 3.941 4.120 0.234 0.000 0.246 50 V C 2.543 178.473 176.094 -0.274 0.000 1.049 50 V CA 1.543 63.745 62.300 -0.163 0.000 1.024 50 V CB -0.375 31.368 31.823 -0.133 0.000 0.648 50 V HN 0.375 nan 8.190 nan 0.000 0.447 51 M N -0.233 119.110 119.600 -0.429 0.000 2.159 51 M HA -0.105 4.515 4.480 0.234 0.000 0.263 51 M C 2.385 178.563 176.300 -0.203 0.000 1.063 51 M CA 2.110 57.165 55.300 -0.408 0.000 1.110 51 M CB -1.520 30.806 32.600 -0.457 0.000 1.374 51 M HN 0.411 nan 8.290 nan 0.000 0.411 52 A N -0.187 122.587 122.820 -0.076 0.000 1.898 52 A HA -0.109 4.351 4.320 0.234 0.000 0.216 52 A C 2.502 180.094 177.584 0.013 0.000 1.181 52 A CA 2.057 54.070 52.037 -0.041 0.000 0.620 52 A CB -0.780 18.239 19.000 0.031 0.000 0.819 52 A HN 0.478 nan 8.150 nan 0.000 0.442 53 S N 0.114 115.832 115.700 0.030 0.000 2.359 53 S HA -0.136 4.474 4.470 0.234 0.000 0.224 53 S C 1.836 176.405 174.600 -0.052 0.000 1.035 53 S CA 1.579 59.811 58.200 0.054 0.000 1.018 53 S CB -0.530 62.661 63.200 -0.015 0.000 0.876 53 S HN 0.512 nan 8.310 nan 0.000 0.448 54 L N -0.079 121.056 121.223 -0.147 0.000 2.042 54 L HA -0.162 4.318 4.340 0.234 0.000 0.210 54 L C 2.389 179.212 176.870 -0.077 0.000 1.076 54 L CA 1.681 56.415 54.840 -0.177 0.000 0.749 54 L CB -0.676 41.092 42.059 -0.485 0.000 0.893 54 L HN 0.346 nan 8.230 nan 0.000 0.432 55 Y N 0.664 120.818 120.300 -0.244 0.000 2.097 55 Y HA -0.329 4.364 4.550 0.239 0.000 0.282 55 Y C 2.618 178.403 175.900 -0.192 0.000 1.152 55 Y CA 2.001 59.964 58.100 -0.230 0.000 1.136 55 Y CB -0.557 37.702 38.460 -0.335 0.000 0.975 55 Y HN 0.196 nan 8.280 nan 0.000 0.498 56 H N -0.516 118.444 119.070 -0.183 0.000 2.353 56 H HA -0.141 4.554 4.556 0.232 0.000 0.300 56 H C 2.305 177.429 175.328 -0.341 0.000 1.090 56 H CA 1.988 57.853 56.048 -0.304 0.000 1.327 56 H CB -0.215 29.495 29.762 -0.085 0.000 1.383 56 H HN 0.349 nan 8.280 nan 0.000 0.508 57 I N -0.263 120.155 120.570 -0.254 0.000 2.179 57 I HA -0.309 4.001 4.170 0.234 0.000 0.242 57 I C 1.585 177.387 176.117 -0.525 0.000 1.088 57 I CA 1.383 62.359 61.300 -0.539 0.000 1.357 57 I CB -0.265 37.257 38.000 -0.797 0.000 1.051 57 I HN 0.261 nan 8.210 nan 0.000 0.409 58 Y N -0.125 119.991 120.300 -0.306 0.000 2.373 58 Y HA -0.137 4.555 4.550 0.237 0.000 0.293 58 Y C 2.453 178.244 175.900 -0.181 0.000 1.129 58 Y CA 0.858 58.841 58.100 -0.194 0.000 1.226 58 Y CB -0.514 37.889 38.460 -0.096 0.000 1.000 58 Y HN -0.092 nan 8.280 nan 0.000 0.549 59 V N -0.434 119.368 119.914 -0.186 0.000 2.295 59 V HA -0.341 3.919 4.120 0.234 0.000 0.246 59 V C 2.452 178.474 176.094 -0.119 0.000 1.049 59 V CA 1.821 64.001 62.300 -0.200 0.000 1.024 59 V CB -1.179 30.393 31.823 -0.418 0.000 0.648 59 V HN 0.456 nan 8.190 nan 0.000 0.447 60 A N -0.267 122.430 122.820 -0.206 0.000 1.873 60 A HA -0.186 4.274 4.320 0.234 0.000 0.215 60 A C 2.152 179.565 177.584 -0.285 0.000 1.186 60 A CA 2.067 53.916 52.037 -0.313 0.000 0.616 60 A CB -0.647 18.027 19.000 -0.543 0.000 0.823 60 A HN 0.454 nan 8.150 nan 0.000 0.442 61 L N 0.171 121.235 121.223 -0.266 0.000 2.012 61 L HA -0.165 4.315 4.340 0.234 0.000 0.210 61 L C 2.067 178.933 176.870 -0.006 0.000 1.073 61 L CA 2.583 57.321 54.840 -0.171 0.000 0.748 61 L CB -0.674 41.253 42.059 -0.220 0.000 0.891 61 L HN 0.525 nan 8.230 nan 0.000 0.431 62 E N -0.887 119.361 120.200 0.081 0.000 2.274 62 E HA -0.220 4.270 4.350 0.234 0.000 0.194 62 E C 1.967 178.632 176.600 0.107 0.000 0.996 62 E CA 0.875 57.379 56.400 0.172 0.000 0.840 62 E CB -0.009 29.838 29.700 0.245 0.000 0.772 62 E HN 0.655 nan 8.360 nan 0.000 0.491 63 E N 0.918 121.155 120.200 0.061 0.000 2.072 63 E HA -0.190 4.301 4.350 0.234 0.000 0.190 63 E C 1.622 178.249 176.600 0.044 0.000 0.982 63 E CA 0.792 57.235 56.400 0.071 0.000 0.803 63 E CB 0.265 30.038 29.700 0.121 0.000 0.755 63 E HN 0.092 nan 8.360 nan 0.000 0.453 64 E N 0.527 120.733 120.200 0.011 0.000 2.152 64 E HA -0.109 4.381 4.350 0.234 0.000 0.192 64 E C 2.167 178.688 176.600 -0.132 0.000 0.983 64 E CA 0.530 56.905 56.400 -0.042 0.000 0.818 64 E CB -0.060 29.596 29.700 -0.073 0.000 0.758 64 E HN 0.458 nan 8.360 nan 0.000 0.467 65 I N 0.774 121.273 120.570 -0.118 0.000 2.252 65 I HA -0.237 4.073 4.170 0.234 0.000 0.245 65 I C 2.410 178.474 176.117 -0.088 0.000 1.102 65 I CA 0.997 62.168 61.300 -0.215 0.000 1.385 65 I CB -0.076 37.971 38.000 0.079 0.000 1.064 65 I HN 0.024 nan 8.210 nan 0.000 0.414 66 E N 1.171 121.385 120.200 0.024 0.000 2.110 66 E HA -0.240 4.250 4.350 0.234 0.000 0.193 66 E C 2.238 178.797 176.600 -0.068 0.000 0.988 66 E CA 1.196 57.603 56.400 0.012 0.000 0.804 66 E CB -0.143 29.597 29.700 0.067 0.000 0.745 66 E HN 0.184 nan 8.360 nan 0.000 0.458 67 R N -0.130 120.333 120.500 -0.061 0.000 2.092 67 R HA -0.050 4.430 4.340 0.234 0.000 0.231 67 R C 0.508 176.756 176.300 -0.087 0.000 1.119 67 R CA 1.667 57.730 56.100 -0.060 0.000 0.970 67 R CB -0.072 30.204 30.300 -0.040 0.000 0.864 67 R HN 0.151 nan 8.270 nan 0.000 0.440 68 N N 0.140 118.761 118.700 -0.131 0.000 2.238 68 N HA 0.005 4.885 4.740 0.234 0.000 0.222 68 N C 0.610 176.064 175.510 -0.094 0.000 1.133 68 N CA -0.159 52.825 53.050 -0.109 0.000 0.854 68 N CB 0.786 39.198 38.487 -0.124 0.000 1.041 68 N HN 0.276 nan 8.380 nan 0.000 0.510 69 K N 1.044 121.315 120.400 -0.215 0.000 2.113 69 K HA -0.155 4.305 4.320 0.234 0.000 0.208 69 K C 0.982 177.422 176.600 -0.266 0.000 1.047 69 K CA 1.409 57.428 56.287 -0.447 0.000 0.928 69 K CB -0.028 31.917 32.500 -0.925 0.000 0.716 69 K HN 0.246 nan 8.250 nan 0.000 0.446 70 E N 0.991 121.096 120.200 -0.158 0.000 2.479 70 E HA 0.062 4.552 4.350 0.234 0.000 0.193 70 E C -0.185 176.398 176.600 -0.027 0.000 1.049 70 E CA -0.319 56.030 56.400 -0.085 0.000 0.870 70 E CB 0.638 30.295 29.700 -0.072 0.000 0.944 70 E HN 0.240 nan 8.360 nan 0.000 0.492 71 S N 1.328 117.029 115.700 0.001 0.000 2.564 71 S HA 0.065 4.675 4.470 0.234 0.000 0.278 71 S C -1.834 172.795 174.600 0.048 0.000 1.333 71 S CA -1.442 56.776 58.200 0.030 0.000 1.048 71 S CB 0.825 64.054 63.200 0.049 0.000 0.900 71 S HN -0.140 nan 8.310 nan 0.000 0.505 72 P HA -0.055 nan 4.420 nan 0.000 0.225 72 P C 1.179 178.501 177.300 0.037 0.000 1.148 72 P CA 0.604 63.717 63.100 0.021 0.000 0.779 72 P CB -0.091 31.616 31.700 0.011 0.000 0.780 73 V N -6.049 113.909 119.914 0.073 0.000 3.306 73 V HA 0.053 4.313 4.120 0.234 0.000 0.264 73 V C 1.480 177.683 176.094 0.181 0.000 1.149 73 V CA 1.294 63.656 62.300 0.102 0.000 1.143 73 V CB -1.086 30.802 31.823 0.110 0.000 0.767 73 V HN 0.007 nan 8.190 nan 0.000 0.476 74 F N 0.060 120.020 119.950 0.015 0.000 2.767 74 F HA 0.619 5.204 4.527 0.097 0.000 0.329 74 F C 2.278 178.095 175.800 0.028 0.000 0.912 74 F CA 0.407 58.431 58.000 0.040 0.000 1.115 74 F CB 0.070 39.107 39.000 0.061 0.000 0.936 74 F HN 0.077 nan 8.300 nan 0.000 0.624 75 A N 1.642 124.513 122.820 0.085 0.000 1.929 75 A HA -0.249 4.211 4.320 0.234 0.000 0.221 75 A C -0.435 177.081 177.584 -0.113 0.000 1.211 75 A CA 2.650 54.690 52.037 0.004 0.000 0.657 75 A CB -2.220 16.773 19.000 -0.011 0.000 0.827 75 A HN 0.374 nan 8.150 nan 0.000 0.462 76 P HA -0.096 nan 4.420 nan 0.000 0.219 76 P C 1.045 178.165 177.300 -0.300 0.000 1.146 76 P CA 1.761 64.741 63.100 -0.201 0.000 0.808 76 P CB -0.129 31.476 31.700 -0.159 0.000 0.779 77 V N -6.275 113.374 119.914 -0.442 0.000 3.271 77 V HA 0.235 4.495 4.120 0.234 0.000 0.327 77 V C 0.105 176.062 176.094 -0.229 0.000 1.389 77 V CA -0.768 61.275 62.300 -0.429 0.000 1.156 77 V CB -1.571 29.839 31.823 -0.688 0.000 1.103 77 V HN -0.072 nan 8.190 nan 0.000 0.453 78 Y N 1.970 122.012 120.300 -0.431 0.000 2.539 78 Y HA 0.611 5.296 4.550 0.225 0.000 0.352 78 Y C -0.692 174.996 175.900 -0.353 0.000 1.004 78 Y CA -1.763 56.272 58.100 -0.109 0.000 1.278 78 Y CB 0.415 38.880 38.460 0.008 0.000 1.136 78 Y HN 0.280 nan 8.280 nan 0.000 0.528 79 F N 8.952 128.820 119.950 -0.136 0.000 2.710 79 F HA 0.307 4.968 4.527 0.223 0.000 0.345 79 F C -1.669 173.973 175.800 -0.264 0.000 1.362 79 F CA -1.938 55.980 58.000 -0.137 0.000 1.175 79 F CB 0.838 39.964 39.000 0.211 0.000 1.561 79 F HN 0.389 nan 8.300 nan 0.000 0.593 80 P HA -0.206 nan 4.420 nan 0.000 0.215 80 P C 1.173 178.425 177.300 -0.080 0.000 1.157 80 P CA 1.778 64.716 63.100 -0.270 0.000 0.868 80 P CB 0.561 32.012 31.700 -0.415 0.000 0.788 81 E N 0.233 120.389 120.200 -0.073 0.000 2.072 81 E HA -0.150 4.340 4.350 0.234 0.000 0.191 81 E C 2.025 178.710 176.600 0.141 0.000 0.985 81 E CA 1.149 57.560 56.400 0.018 0.000 0.801 81 E CB -0.505 29.194 29.700 -0.001 0.000 0.750 81 E HN 0.360 nan 8.360 nan 0.000 0.452 82 E N 0.304 120.529 120.200 0.041 0.000 2.107 82 E HA -0.032 4.458 4.350 0.234 0.000 0.191 82 E C 2.043 178.557 176.600 -0.144 0.000 0.982 82 E CA 0.701 57.018 56.400 -0.139 0.000 0.809 82 E CB 0.005 29.471 29.700 -0.390 0.000 0.756 82 E HN 0.190 nan 8.360 nan 0.000 0.459 83 L N 0.234 121.410 121.223 -0.078 0.000 2.537 83 L HA 0.115 4.595 4.340 0.234 0.000 0.224 83 L C 0.646 177.540 176.870 0.039 0.000 1.065 83 L CA -0.303 54.471 54.840 -0.110 0.000 0.860 83 L CB -0.308 41.373 42.059 -0.631 0.000 1.086 83 L HN 0.273 nan 8.230 nan 0.000 0.482 84 H N 1.418 120.474 119.070 -0.024 0.000 3.195 84 H HA -0.035 4.660 4.556 0.231 0.000 0.302 84 H C 0.105 175.433 175.328 0.000 0.000 0.950 84 H CA 0.389 56.474 56.048 0.063 0.000 1.398 84 H CB 0.577 30.366 29.762 0.046 0.000 1.377 84 H HN 0.146 nan 8.280 nan 0.000 0.572 85 R N 3.186 123.660 120.500 -0.042 0.000 2.419 85 R HA 0.033 4.513 4.340 0.234 0.000 0.235 85 R C 2.071 178.301 176.300 -0.116 0.000 0.899 85 R CA 0.054 55.989 56.100 -0.276 0.000 1.048 85 R CB 0.028 30.004 30.300 -0.540 0.000 1.182 85 R HN 0.680 nan 8.270 nan 0.000 0.544 86 K N 1.510 121.940 120.400 0.049 0.000 2.020 86 K HA -0.119 4.341 4.320 0.234 0.000 0.212 86 K C 1.868 178.530 176.600 0.104 0.000 1.050 86 K CA 1.840 58.188 56.287 0.101 0.000 0.929 86 K CB -0.028 32.558 32.500 0.143 0.000 0.714 86 K HN 0.070 nan 8.250 nan 0.000 0.443 87 A N 0.889 123.771 122.820 0.104 0.000 1.940 87 A HA -0.134 4.326 4.320 0.234 0.000 0.219 87 A C 2.312 179.890 177.584 -0.009 0.000 1.176 87 A CA 2.022 54.108 52.037 0.082 0.000 0.631 87 A CB -0.800 18.278 19.000 0.130 0.000 0.814 87 A HN 0.536 nan 8.150 nan 0.000 0.446 88 A N -0.486 122.279 122.820 -0.092 0.000 1.930 88 A HA 0.012 4.473 4.320 0.234 0.000 0.217 88 A C 2.140 179.687 177.584 -0.061 0.000 1.175 88 A CA 1.429 53.398 52.037 -0.112 0.000 0.627 88 A CB -0.527 18.340 19.000 -0.221 0.000 0.815 88 A HN 0.465 nan 8.150 nan 0.000 0.443 89 L N -0.796 120.402 121.223 -0.042 0.000 2.141 89 L HA -0.165 4.315 4.340 0.234 0.000 0.209 89 L C 2.528 179.278 176.870 -0.200 0.000 1.094 89 L CA 1.317 56.115 54.840 -0.070 0.000 0.763 89 L CB -0.444 41.604 42.059 -0.018 0.000 0.908 89 L HN 0.459 nan 8.230 nan 0.000 0.437 90 E N -0.533 119.572 120.200 -0.159 0.000 2.051 90 E HA -0.236 4.255 4.350 0.234 0.000 0.192 90 E C 2.290 178.633 176.600 -0.427 0.000 0.991 90 E CA 0.964 57.130 56.400 -0.391 0.000 0.799 90 E CB -0.012 29.702 29.700 0.024 0.000 0.748 90 E HN 0.420 nan 8.360 nan 0.000 0.449 91 Q N 0.808 120.502 119.800 -0.176 0.000 2.061 91 Q HA -0.192 4.288 4.340 0.234 0.000 0.204 91 Q C 1.811 177.741 176.000 -0.116 0.000 0.984 91 Q CA 1.312 57.046 55.803 -0.114 0.000 0.846 91 Q CB -0.310 28.393 28.738 -0.058 0.000 0.902 91 Q HN 0.318 nan 8.270 nan 0.000 0.421 92 D N 0.469 120.828 120.400 -0.070 0.000 2.117 92 D HA -0.090 4.691 4.640 0.234 0.000 0.197 92 D C 2.138 178.537 176.300 0.165 0.000 0.987 92 D CA 0.686 54.755 54.000 0.116 0.000 0.829 92 D CB -0.214 40.728 40.800 0.238 0.000 0.961 92 D HN 0.188 nan 8.370 nan 0.000 0.460 93 L N 0.581 121.686 121.223 -0.197 0.000 2.201 93 L HA -0.093 4.387 4.340 0.234 0.000 0.212 93 L C 2.413 179.081 176.870 -0.336 0.000 1.105 93 L CA 0.789 55.462 54.840 -0.278 0.000 0.775 93 L CB -0.335 41.194 42.059 -0.882 0.000 0.913 93 L HN -0.023 nan 8.230 nan 0.000 0.440 94 A N -0.356 122.119 122.820 -0.575 0.000 2.015 94 A HA -0.240 4.220 4.320 0.234 0.000 0.219 94 A C 2.092 179.692 177.584 0.026 0.000 1.163 94 A CA 1.279 53.193 52.037 -0.206 0.000 0.646 94 A CB -0.565 18.386 19.000 -0.082 0.000 0.806 94 A HN 0.432 nan 8.150 nan 0.000 0.448 95 F N -1.264 118.603 119.950 -0.138 0.000 2.149 95 F HA -0.002 4.665 4.527 0.233 0.000 0.294 95 F C 1.857 177.528 175.800 -0.215 0.000 1.095 95 F CA 1.163 59.032 58.000 -0.219 0.000 1.276 95 F CB -0.427 38.343 39.000 -0.383 0.000 1.023 95 F HN 0.334 nan 8.300 nan 0.000 0.480 96 W N -1.366 119.915 121.300 -0.030 0.000 2.436 96 W HA -0.116 4.685 4.660 0.234 0.000 0.284 96 W C 1.466 177.820 176.519 -0.275 0.000 1.225 96 W CA 1.062 58.304 57.345 -0.171 0.000 1.271 96 W CB -0.444 29.039 29.460 0.038 0.000 1.114 96 W HN 0.031 nan 8.180 nan 0.000 0.559 97 Y N -0.540 119.853 120.300 0.154 0.000 2.481 97 Y HA 0.415 5.105 4.550 0.234 0.000 0.247 97 Y C 1.273 177.243 175.900 0.117 0.000 1.151 97 Y CA 0.293 58.482 58.100 0.147 0.000 1.238 97 Y CB 0.401 38.991 38.460 0.217 0.000 1.179 97 Y HN -0.089 nan 8.280 nan 0.000 0.524 98 G N 1.201 110.114 108.800 0.188 0.000 2.710 98 G HA2 -0.203 3.897 3.960 0.234 0.000 0.668 98 G HA3 -0.203 3.897 3.960 0.234 0.000 0.668 98 G C -1.944 173.111 174.900 0.258 0.000 1.320 98 G CA -0.480 44.706 45.100 0.143 0.000 0.860 98 G HN 0.005 nan 8.290 nan 0.000 0.538 99 P HA -0.095 nan 4.420 nan 0.000 0.219 99 P C 1.074 178.470 177.300 0.160 0.000 1.146 99 P CA 1.214 64.436 63.100 0.205 0.000 0.808 99 P CB 0.051 31.815 31.700 0.107 0.000 0.779 100 R N -0.089 120.475 120.500 0.107 0.000 2.586 100 R HA 0.096 4.576 4.340 0.234 0.000 0.306 100 R C 1.949 178.226 176.300 -0.039 0.000 1.079 100 R CA -0.327 55.760 56.100 -0.021 0.000 1.083 100 R CB -0.553 29.743 30.300 -0.007 0.000 1.306 100 R HN 0.388 nan 8.270 nan 0.000 0.567 101 W N 0.830 122.128 121.300 -0.005 0.000 2.325 101 W HA -0.237 4.562 4.660 0.232 0.000 0.299 101 W C 0.759 177.180 176.519 -0.163 0.000 1.215 101 W CA 0.722 58.036 57.345 -0.052 0.000 1.244 101 W CB -0.709 28.728 29.460 -0.038 0.000 1.140 101 W HN 0.130 nan 8.180 nan 0.000 0.523 102 Q N 1.341 120.533 119.800 -1.013 0.000 2.181 102 Q HA -0.194 4.286 4.340 0.234 0.000 0.205 102 Q C 2.035 177.805 176.000 -0.382 0.000 0.980 102 Q CA 2.437 57.699 55.803 -0.901 0.000 0.862 102 Q CB -0.379 27.733 28.738 -1.043 0.000 0.905 102 Q HN 0.714 nan 8.270 nan 0.000 0.429 103 E N -0.319 119.723 120.200 -0.265 0.000 2.479 103 E HA -0.003 4.487 4.350 0.234 0.000 0.193 103 E C 1.570 178.131 176.600 -0.065 0.000 1.049 103 E CA 0.725 57.044 56.400 -0.135 0.000 0.870 103 E CB 0.240 29.876 29.700 -0.107 0.000 0.944 103 E HN 0.224 nan 8.360 nan 0.000 0.492 104 V N -0.867 119.013 119.914 -0.056 0.000 3.548 104 V HA 0.256 4.516 4.120 0.234 0.000 0.279 104 V C 1.004 177.062 176.094 -0.059 0.000 1.446 104 V CA -0.566 61.738 62.300 0.006 0.000 1.023 104 V CB -0.559 31.326 31.823 0.105 0.000 0.820 104 V HN 0.259 nan 8.190 nan 0.000 0.438 105 I N 1.396 121.836 120.570 -0.217 0.000 2.692 105 I HA 0.449 4.759 4.170 0.234 0.000 0.284 105 I C -1.727 174.366 176.117 -0.039 0.000 1.159 105 I CA -1.542 59.523 61.300 -0.391 0.000 1.423 105 I CB 0.006 37.749 38.000 -0.428 0.000 1.380 105 I HN 0.058 nan 8.210 nan 0.000 0.580 106 P HA 0.105 nan 4.420 nan 0.000 0.277 106 P C -1.452 176.015 177.300 0.279 0.000 1.240 106 P CA 0.051 63.237 63.100 0.144 0.000 0.798 106 P CB 0.776 32.555 31.700 0.132 0.000 0.979 107 Y N 1.840 122.132 120.300 -0.014 0.000 2.609 107 Y HA 0.243 4.931 4.550 0.231 0.000 0.350 107 Y C -0.062 175.759 175.900 -0.131 0.000 1.050 107 Y CA -0.856 57.118 58.100 -0.211 0.000 1.290 107 Y CB 0.183 38.425 38.460 -0.363 0.000 1.094 107 Y HN 0.396 nan 8.280 nan 0.000 0.583 108 T N 2.212 116.675 114.554 -0.152 0.000 2.849 108 T HA 0.328 4.818 4.350 0.234 0.000 0.284 108 T C -1.953 172.561 174.700 -0.311 0.000 1.004 108 T CA -1.745 60.244 62.100 -0.184 0.000 1.021 108 T CB 1.674 70.496 68.868 -0.076 0.000 1.013 108 T HN 0.279 nan 8.240 nan 0.000 0.527 109 P HA -0.049 nan 4.420 nan 0.000 0.216 109 P C 1.620 178.818 177.300 -0.170 0.000 1.150 109 P CA 1.614 64.593 63.100 -0.202 0.000 0.837 109 P CB -0.291 31.337 31.700 -0.122 0.000 0.786 110 A N -1.330 121.417 122.820 -0.122 0.000 1.930 110 A HA -0.169 4.291 4.320 0.234 0.000 0.217 110 A C 2.140 179.685 177.584 -0.066 0.000 1.175 110 A CA 1.633 53.619 52.037 -0.085 0.000 0.627 110 A CB -1.333 17.627 19.000 -0.068 0.000 0.815 110 A HN 0.114 nan 8.150 nan 0.000 0.443 111 M N -0.965 118.578 119.600 -0.095 0.000 2.132 111 M HA -0.210 4.410 4.480 0.234 0.000 0.263 111 M C 2.393 178.654 176.300 -0.065 0.000 1.065 111 M CA 1.650 56.930 55.300 -0.033 0.000 1.122 111 M CB -0.441 32.170 32.600 0.019 0.000 1.365 111 M HN 0.473 nan 8.290 nan 0.000 0.411 112 Q N -0.271 119.336 119.800 -0.322 0.000 2.124 112 Q HA -0.188 4.292 4.340 0.234 0.000 0.202 112 Q C 2.121 178.076 176.000 -0.076 0.000 0.977 112 Q CA 1.389 57.012 55.803 -0.299 0.000 0.850 112 Q CB -0.275 28.176 28.738 -0.479 0.000 0.901 112 Q HN 0.433 nan 8.270 nan 0.000 0.429 113 R N -0.409 120.050 120.500 -0.068 0.000 2.091 113 R HA -0.208 4.272 4.340 0.234 0.000 0.238 113 R C 2.114 178.435 176.300 0.036 0.000 1.136 113 R CA 1.338 57.423 56.100 -0.026 0.000 0.959 113 R CB -0.199 30.072 30.300 -0.048 0.000 0.856 113 R HN 0.265 nan 8.270 nan 0.000 0.437 114 Y N 0.545 120.785 120.300 -0.100 0.000 2.163 114 Y HA -0.163 4.521 4.550 0.223 0.000 0.288 114 Y C 2.108 177.924 175.900 -0.140 0.000 1.136 114 Y CA 1.127 59.158 58.100 -0.115 0.000 1.147 114 Y CB -0.573 37.808 38.460 -0.131 0.000 0.987 114 Y HN -0.165 nan 8.280 nan 0.000 0.509 115 V N 0.753 120.719 119.914 0.087 0.000 2.332 115 V HA -0.327 3.933 4.120 0.234 0.000 0.248 115 V C 2.478 178.562 176.094 -0.016 0.000 1.055 115 V CA 2.315 64.591 62.300 -0.039 0.000 1.038 115 V CB -0.662 31.218 31.823 0.095 0.000 0.651 115 V HN 0.324 nan 8.190 nan 0.000 0.450 116 K N 0.138 120.576 120.400 0.063 0.000 2.057 116 K HA -0.264 4.196 4.320 0.234 0.000 0.207 116 K C 2.358 178.979 176.600 0.035 0.000 1.049 116 K CA 1.790 58.123 56.287 0.077 0.000 0.931 116 K CB -0.129 32.397 32.500 0.043 0.000 0.714 116 K HN 0.222 nan 8.250 nan 0.000 0.440 117 R N 1.159 121.660 120.500 0.002 0.000 2.092 117 R HA -0.013 4.467 4.340 0.234 0.000 0.231 117 R C 2.131 178.360 176.300 -0.119 0.000 1.119 117 R CA 1.295 57.379 56.100 -0.027 0.000 0.970 117 R CB -0.656 29.634 30.300 -0.017 0.000 0.864 117 R HN 0.286 nan 8.270 nan 0.000 0.440 118 L N -0.424 120.668 121.223 -0.217 0.000 2.046 118 L HA -0.219 4.261 4.340 0.234 0.000 0.208 118 L C 2.342 179.062 176.870 -0.251 0.000 1.077 118 L CA 1.427 56.041 54.840 -0.376 0.000 0.747 118 L CB -0.583 41.205 42.059 -0.451 0.000 0.896 118 L HN 0.359 nan 8.230 nan 0.000 0.432 119 H N -0.133 118.886 119.070 -0.085 0.000 2.395 119 H HA -0.084 4.613 4.556 0.235 0.000 0.299 119 H C 2.150 177.452 175.328 -0.043 0.000 1.070 119 H CA 1.109 57.122 56.048 -0.058 0.000 1.356 119 H CB 0.061 29.800 29.762 -0.039 0.000 1.401 119 H HN 0.459 nan 8.280 nan 0.000 0.524 120 E N 0.249 120.496 120.200 0.078 0.000 2.051 120 E HA -0.105 4.385 4.350 0.234 0.000 0.192 120 E C 2.417 179.036 176.600 0.031 0.000 0.991 120 E CA 1.114 57.541 56.400 0.045 0.000 0.799 120 E CB 0.043 29.762 29.700 0.033 0.000 0.748 120 E HN 0.110 nan 8.360 nan 0.000 0.449 121 V N 1.052 120.974 119.914 0.014 0.000 2.255 121 V HA -0.219 4.041 4.120 0.234 0.000 0.247 121 V C 2.404 178.509 176.094 0.019 0.000 1.051 121 V CA 2.105 64.423 62.300 0.030 0.000 1.018 121 V CB -1.034 30.814 31.823 0.043 0.000 0.641 121 V HN 0.436 nan 8.190 nan 0.000 0.445 122 G N -0.599 108.198 108.800 -0.007 0.000 2.432 122 G HA2 -0.204 3.896 3.960 0.234 0.000 0.219 122 G HA3 -0.204 3.896 3.960 0.234 0.000 0.219 122 G C 1.758 176.659 174.900 0.003 0.000 1.135 122 G CA 0.551 45.641 45.100 -0.016 0.000 0.767 122 G HN 0.468 nan 8.290 nan 0.000 0.550 123 R N -0.597 119.916 120.500 0.022 0.000 2.189 123 R HA 0.085 4.565 4.340 0.234 0.000 0.203 123 R C 2.221 178.528 176.300 0.012 0.000 1.012 123 R CA 1.472 57.581 56.100 0.014 0.000 1.015 123 R CB 0.168 30.477 30.300 0.015 0.000 0.938 123 R HN 0.484 nan 8.270 nan 0.000 0.472 124 T N -3.458 111.107 114.554 0.019 0.000 3.016 124 T HA 0.209 4.699 4.350 0.234 0.000 0.271 124 T C 0.508 175.223 174.700 0.025 0.000 0.968 124 T CA -0.342 61.769 62.100 0.019 0.000 0.891 124 T CB 0.566 69.444 68.868 0.017 0.000 1.149 124 T HN 0.031 nan 8.240 nan 0.000 0.524 125 E N 1.467 121.687 120.200 0.033 0.000 4.120 125 E HA 0.237 4.727 4.350 0.234 0.000 0.202 125 E C -2.352 174.283 176.600 0.058 0.000 1.067 125 E CA -1.692 54.736 56.400 0.046 0.000 1.424 125 E CB 1.406 31.138 29.700 0.053 0.000 1.164 125 E HN 0.222 nan 8.360 nan 0.000 0.439 126 P HA -0.303 nan 4.420 nan 0.000 0.218 126 P C 1.432 178.793 177.300 0.102 0.000 1.154 126 P CA 1.347 64.479 63.100 0.053 0.000 0.872 126 P CB 0.136 31.858 31.700 0.038 0.000 0.790 127 E N 0.107 120.364 120.200 0.095 0.000 2.401 127 E HA -0.154 4.336 4.350 0.234 0.000 0.199 127 E C 1.481 178.160 176.600 0.132 0.000 1.023 127 E CA 1.084 57.551 56.400 0.110 0.000 0.859 127 E CB -1.034 28.710 29.700 0.073 0.000 0.780 127 E HN 0.339 nan 8.360 nan 0.000 0.523 128 L N 0.099 121.403 121.223 0.136 0.000 2.585 128 L HA 0.104 4.584 4.340 0.234 0.000 0.226 128 L C 2.179 179.190 176.870 0.235 0.000 1.113 128 L CA -0.222 54.711 54.840 0.156 0.000 0.876 128 L CB -0.144 41.996 42.059 0.136 0.000 1.072 128 L HN 0.061 nan 8.230 nan 0.000 0.468 129 L N 0.113 121.483 121.223 0.246 0.000 2.127 129 L HA -0.169 4.311 4.340 0.234 0.000 0.211 129 L C 2.388 179.538 176.870 0.467 0.000 1.089 129 L CA 1.463 56.473 54.840 0.285 0.000 0.757 129 L CB -0.400 41.700 42.059 0.068 0.000 0.899 129 L HN 0.067 nan 8.230 nan 0.000 0.434 130 V N -0.432 119.784 119.914 0.504 0.000 2.568 130 V HA -0.276 3.984 4.120 0.234 0.000 0.253 130 V C 2.529 178.858 176.094 0.391 0.000 1.072 130 V CA 1.741 64.328 62.300 0.480 0.000 1.084 130 V CB -0.506 31.464 31.823 0.245 0.000 0.676 130 V HN 0.572 nan 8.190 nan 0.000 0.469 131 A N -1.437 121.546 122.820 0.271 0.000 1.930 131 A HA -0.208 4.253 4.320 0.234 0.000 0.217 131 A C 2.092 179.782 177.584 0.176 0.000 1.175 131 A CA 1.720 53.869 52.037 0.186 0.000 0.627 131 A CB -0.770 18.251 19.000 0.035 0.000 0.815 131 A HN 0.750 nan 8.150 nan 0.000 0.443 132 H N -0.798 118.420 119.070 0.247 0.000 2.403 132 H HA 0.099 4.778 4.556 0.205 0.000 0.298 132 H C 2.552 177.978 175.328 0.164 0.000 1.059 132 H CA 1.215 57.361 56.048 0.163 0.000 1.363 132 H CB -0.229 29.597 29.762 0.106 0.000 1.410 132 H HN 0.526 nan 8.280 nan 0.000 0.528 133 A N 0.926 124.018 122.820 0.454 0.000 1.898 133 A HA -0.212 4.248 4.320 0.234 0.000 0.216 133 A C 2.274 180.161 177.584 0.503 0.000 1.181 133 A CA 1.415 53.786 52.037 0.556 0.000 0.620 133 A CB -0.968 18.600 19.000 0.946 0.000 0.819 133 A HN 0.485 nan 8.150 nan 0.000 0.442 134 Y N 1.343 121.881 120.300 0.396 0.000 2.097 134 Y HA -0.210 4.476 4.550 0.226 0.000 0.282 134 Y C 2.538 178.551 175.900 0.188 0.000 1.152 134 Y CA 2.494 60.795 58.100 0.335 0.000 1.136 134 Y CB -0.949 37.683 38.460 0.286 0.000 0.975 134 Y HN 0.272 nan 8.280 nan 0.000 0.498 135 T N 1.660 116.174 114.554 -0.067 0.000 2.684 135 T HA -0.158 4.332 4.350 0.234 0.000 0.267 135 T C 1.945 176.494 174.700 -0.251 0.000 1.036 135 T CA 1.765 63.698 62.100 -0.279 0.000 1.148 135 T CB -0.171 68.581 68.868 -0.193 0.000 0.863 135 T HN 0.317 nan 8.240 nan 0.000 0.436 136 R N -0.161 120.232 120.500 -0.178 0.000 2.055 136 R HA 0.016 4.496 4.340 0.234 0.000 0.228 136 R C 2.384 178.628 176.300 -0.093 0.000 1.143 136 R CA 1.267 57.244 56.100 -0.205 0.000 0.945 136 R CB -0.708 29.307 30.300 -0.476 0.000 0.841 136 R HN 0.447 nan 8.270 nan 0.000 0.429 137 Y N 0.677 121.038 120.300 0.103 0.000 2.184 137 Y HA -0.112 4.570 4.550 0.219 0.000 0.290 137 Y C 2.240 178.036 175.900 -0.174 0.000 1.129 137 Y CA 0.530 58.630 58.100 -0.000 0.000 1.144 137 Y CB -0.702 37.717 38.460 -0.069 0.000 0.995 137 Y HN -0.050 nan 8.280 nan 0.000 0.513 138 L N -0.135 121.040 121.223 -0.081 0.000 2.201 138 L HA -0.009 4.471 4.340 0.234 0.000 0.212 138 L C 2.361 179.168 176.870 -0.106 0.000 1.105 138 L CA 1.781 56.536 54.840 -0.141 0.000 0.775 138 L CB -1.088 40.883 42.059 -0.145 0.000 0.913 138 L HN 0.241 nan 8.230 nan 0.000 0.440 139 G N -1.417 107.316 108.800 -0.112 0.000 2.402 139 G HA2 -0.198 3.902 3.960 0.234 0.000 0.216 139 G HA3 -0.198 3.902 3.960 0.234 0.000 0.216 139 G C 1.587 176.529 174.900 0.069 0.000 1.162 139 G CA 0.587 45.678 45.100 -0.014 0.000 0.777 139 G HN 0.517 nan 8.290 nan 0.000 0.539 140 A N -0.088 122.789 122.820 0.094 0.000 2.015 140 A HA 0.209 4.669 4.320 0.234 0.000 0.219 140 A C 2.127 179.771 177.584 0.100 0.000 1.163 140 A CA 0.921 53.058 52.037 0.167 0.000 0.646 140 A CB -0.182 18.977 19.000 0.264 0.000 0.806 140 A HN 0.307 nan 8.150 nan 0.000 0.448 141 L N -0.775 120.420 121.223 -0.047 0.000 2.509 141 L HA 0.156 4.636 4.340 0.234 0.000 0.222 141 L C 2.155 179.008 176.870 -0.029 0.000 1.123 141 L CA 1.344 56.101 54.840 -0.139 0.000 0.856 141 L CB -0.231 41.669 42.059 -0.266 0.000 0.985 141 L HN 0.278 nan 8.230 nan 0.000 0.456 142 S N -1.427 114.286 115.700 0.023 0.000 2.468 142 S HA 0.196 4.806 4.470 0.234 0.000 0.226 142 S C 1.530 176.180 174.600 0.083 0.000 1.051 142 S CA 0.689 58.918 58.200 0.048 0.000 0.943 142 S CB 0.376 63.609 63.200 0.055 0.000 0.810 142 S HN 0.425 nan 8.310 nan 0.000 0.509 143 G N 0.199 109.071 108.800 0.121 0.000 3.979 143 G HA2 0.404 4.505 3.960 0.234 0.000 0.287 143 G HA3 0.404 4.505 3.960 0.234 0.000 0.287 143 G C 0.940 175.946 174.900 0.177 0.000 1.011 143 G CA 0.273 45.459 45.100 0.142 0.000 0.818 143 G HN 0.452 nan 8.290 nan 0.000 0.470 144 G N 0.894 109.814 108.800 0.200 0.000 2.471 144 G HA2 -0.095 4.005 3.960 0.234 0.000 0.219 144 G HA3 -0.095 4.005 3.960 0.234 0.000 0.219 144 G C 1.545 176.600 174.900 0.259 0.000 1.125 144 G CA 0.874 46.156 45.100 0.303 0.000 0.775 144 G HN 0.454 nan 8.290 nan 0.000 0.548 145 Q N 0.238 120.136 119.800 0.163 0.000 2.083 145 Q HA -0.011 4.470 4.340 0.234 0.000 0.198 145 Q C 2.847 178.895 176.000 0.080 0.000 0.969 145 Q CA 1.545 57.414 55.803 0.109 0.000 0.838 145 Q CB -0.585 28.199 28.738 0.078 0.000 0.900 145 Q HN 0.502 nan 8.270 nan 0.000 0.436 146 V N -1.964 118.007 119.914 0.095 0.000 2.548 146 V HA -0.109 4.151 4.120 0.234 0.000 0.249 146 V C 1.852 178.010 176.094 0.107 0.000 1.055 146 V CA 1.172 63.523 62.300 0.084 0.000 1.065 146 V CB -0.730 31.151 31.823 0.096 0.000 0.681 146 V HN 0.281 nan 8.190 nan 0.000 0.462 147 L N -0.346 120.970 121.223 0.154 0.000 2.027 147 L HA -0.065 4.415 4.340 0.234 0.000 0.206 147 L C 2.873 179.737 176.870 -0.009 0.000 1.074 147 L CA 1.963 56.939 54.840 0.228 0.000 0.745 147 L CB -0.936 41.285 42.059 0.270 0.000 0.898 147 L HN 0.258 nan 8.230 nan 0.000 0.433 148 K N 1.193 121.461 120.400 -0.220 0.000 2.057 148 K HA -0.230 4.230 4.320 0.234 0.000 0.207 148 K C 2.111 178.587 176.600 -0.206 0.000 1.049 148 K CA 1.622 57.658 56.287 -0.419 0.000 0.931 148 K CB -0.026 32.352 32.500 -0.203 0.000 0.714 148 K HN 0.050 nan 8.250 nan 0.000 0.440 149 K N 1.347 121.689 120.400 -0.097 0.000 1.978 149 K HA -0.067 4.393 4.320 0.234 0.000 0.214 149 K C 2.149 178.678 176.600 -0.118 0.000 1.049 149 K CA 1.749 57.988 56.287 -0.080 0.000 0.939 149 K CB -0.591 31.888 32.500 -0.035 0.000 0.721 149 K HN 0.192 nan 8.250 nan 0.000 0.441 150 I N 0.729 121.234 120.570 -0.110 0.000 2.264 150 I HA -0.295 4.015 4.170 0.234 0.000 0.248 150 I C 2.357 178.274 176.117 -0.332 0.000 1.111 150 I CA 1.209 62.390 61.300 -0.198 0.000 1.382 150 I CB -0.586 37.296 38.000 -0.196 0.000 1.060 150 I HN 0.318 nan 8.210 nan 0.000 0.418 151 A N 1.614 124.233 122.820 -0.335 0.000 1.841 151 A HA -0.298 4.162 4.320 0.234 0.000 0.216 151 A C 2.340 179.696 177.584 -0.380 0.000 1.199 151 A CA 2.178 53.942 52.037 -0.456 0.000 0.621 151 A CB -1.068 17.680 19.000 -0.420 0.000 0.835 151 A HN 0.633 nan 8.150 nan 0.000 0.445 152 Q N -1.358 118.284 119.800 -0.264 0.000 2.226 152 Q HA -0.149 4.331 4.340 0.234 0.000 0.204 152 Q C 1.369 177.280 176.000 -0.148 0.000 0.975 152 Q CA 1.470 57.169 55.803 -0.173 0.000 0.866 152 Q CB -0.237 28.428 28.738 -0.123 0.000 0.915 152 Q HN 0.394 nan 8.270 nan 0.000 0.440 153 K N 0.173 120.476 120.400 -0.161 0.000 2.365 153 K HA 0.141 4.602 4.320 0.234 0.000 0.197 153 K C 1.522 178.034 176.600 -0.146 0.000 1.042 153 K CA 0.949 57.157 56.287 -0.132 0.000 0.987 153 K CB 0.369 32.797 32.500 -0.120 0.000 0.779 153 K HN 0.374 nan 8.250 nan 0.000 0.484 154 A N -0.023 122.676 122.820 -0.201 0.000 2.055 154 A HA 0.082 4.542 4.320 0.234 0.000 0.205 154 A C 1.645 179.131 177.584 -0.162 0.000 1.235 154 A CA 0.151 52.068 52.037 -0.201 0.000 0.822 154 A CB 0.129 18.952 19.000 -0.295 0.000 0.903 154 A HN 0.067 nan 8.150 nan 0.000 0.473 155 L N 0.071 121.190 121.223 -0.173 0.000 2.492 155 L HA 0.101 4.581 4.340 0.234 0.000 0.223 155 L C 0.468 177.331 176.870 -0.012 0.000 1.132 155 L CA 0.900 55.693 54.840 -0.078 0.000 0.850 155 L CB -1.060 40.958 42.059 -0.068 0.000 0.966 155 L HN 0.547 nan 8.230 nan 0.000 0.454 156 D N 0.784 121.156 120.400 -0.046 0.000 2.779 156 D HA -0.217 4.563 4.640 0.234 0.000 0.223 156 D C 0.171 176.471 176.300 -0.001 0.000 1.227 156 D CA 0.442 54.424 54.000 -0.030 0.000 0.653 156 D CB -0.559 40.223 40.800 -0.030 0.000 0.973 156 D HN 0.376 nan 8.370 nan 0.000 0.402 157 L N -1.448 119.780 121.223 0.008 0.000 2.439 157 L HA 0.700 5.180 4.340 0.234 0.000 0.261 157 L C -1.047 175.822 176.870 -0.001 0.000 1.153 157 L CA -1.624 53.233 54.840 0.029 0.000 0.808 157 L CB -0.258 41.822 42.059 0.035 0.000 1.126 157 L HN -0.061 nan 8.230 nan 0.000 0.460 158 P HA 0.075 nan 4.420 nan 0.000 0.280 158 P C -0.377 176.902 177.300 -0.035 0.000 1.278 158 P CA -0.517 62.583 63.100 -0.000 0.000 0.787 158 P CB 0.466 32.180 31.700 0.024 0.000 1.163 159 S N -0.431 115.247 115.700 -0.037 0.000 3.266 159 S HA 0.092 4.703 4.470 0.234 0.000 0.209 159 S C 1.187 175.748 174.600 -0.065 0.000 1.409 159 S CA -0.285 57.880 58.200 -0.058 0.000 1.179 159 S CB -0.980 62.194 63.200 -0.043 0.000 1.218 159 S HN 0.496 nan 8.310 nan 0.000 0.514 160 S N 0.520 116.168 115.700 -0.087 0.000 2.575 160 S HA 0.289 4.899 4.470 0.234 0.000 0.215 160 S C 1.501 176.009 174.600 -0.153 0.000 0.966 160 S CA 0.127 58.278 58.200 -0.081 0.000 0.911 160 S CB -0.216 62.990 63.200 0.010 0.000 0.780 160 S HN 0.822 nan 8.310 nan 0.000 0.514 161 G N 0.849 109.535 108.800 -0.191 0.000 2.225 161 G HA2 -0.236 3.864 3.960 0.234 0.000 0.267 161 G HA3 -0.236 3.864 3.960 0.234 0.000 0.267 161 G C -0.275 174.471 174.900 -0.256 0.000 1.024 161 G CA 0.525 45.514 45.100 -0.185 0.000 0.784 161 G HN 0.648 nan 8.290 nan 0.000 0.507 162 E N -2.626 117.287 120.200 -0.479 0.000 2.449 162 E HA 0.605 5.095 4.350 0.234 0.000 0.278 162 E C 0.842 176.830 176.600 -1.021 0.000 0.992 162 E CA -0.595 55.449 56.400 -0.593 0.000 0.807 162 E CB 1.474 30.861 29.700 -0.523 0.000 1.350 162 E HN 1.191 nan 8.360 nan 0.000 0.462 163 G N 0.132 108.570 108.800 -0.604 0.000 2.259 163 G HA2 -0.225 3.876 3.960 0.234 0.000 0.217 163 G HA3 -0.225 3.876 3.960 0.234 0.000 0.217 163 G C 0.374 175.503 174.900 0.381 0.000 1.001 163 G CA 0.041 44.956 45.100 -0.309 0.000 0.627 163 G HN 0.333 nan 8.290 nan 0.000 0.501 164 L N 0.647 122.004 121.223 0.224 0.000 3.289 164 L HA 0.559 5.040 4.340 0.234 0.000 0.291 164 L C 2.267 179.331 176.870 0.324 0.000 1.279 164 L CA 0.411 55.532 54.840 0.470 0.000 1.025 164 L CB 0.568 42.857 42.059 0.384 0.000 1.413 164 L HN 0.258 nan 8.230 nan 0.000 0.593 165 A N 0.565 123.468 122.820 0.138 0.000 1.978 165 A HA -0.257 4.203 4.320 0.234 0.000 0.220 165 A C 1.978 179.511 177.584 -0.086 0.000 1.170 165 A CA 1.475 53.514 52.037 0.004 0.000 0.636 165 A CB -0.526 18.445 19.000 -0.048 0.000 0.810 165 A HN 0.507 nan 8.150 nan 0.000 0.448 166 F N -0.101 119.717 119.950 -0.220 0.000 2.192 166 F HA -0.189 4.476 4.527 0.229 0.000 0.301 166 F C 1.337 176.727 175.800 -0.684 0.000 1.079 166 F CA 1.428 59.111 58.000 -0.527 0.000 1.303 166 F CB -0.345 38.276 39.000 -0.632 0.000 1.024 166 F HN 0.208 nan 8.300 nan 0.000 0.494 167 F N -0.053 119.763 119.950 -0.223 0.000 2.811 167 F HA 0.145 4.814 4.527 0.236 0.000 0.301 167 F C 0.642 176.297 175.800 -0.241 0.000 1.151 167 F CA 0.376 58.231 58.000 -0.241 0.000 1.412 167 F CB -0.544 38.489 39.000 0.056 0.000 1.113 167 F HN -0.296 nan 8.300 nan 0.000 0.579 168 T N 0.210 114.618 114.554 -0.243 0.000 2.812 168 T HA 0.365 4.855 4.350 0.234 0.000 0.282 168 T C -0.836 173.651 174.700 -0.356 0.000 0.990 168 T CA -0.332 61.675 62.100 -0.154 0.000 0.960 168 T CB 0.743 69.569 68.868 -0.069 0.000 0.948 168 T HN -0.233 nan 8.240 nan 0.000 0.438 169 F N 5.350 125.177 119.950 -0.204 0.000 2.309 169 F HA 0.296 4.963 4.527 0.232 0.000 0.366 169 F C -1.019 174.670 175.800 -0.185 0.000 1.104 169 F CA -2.307 55.545 58.000 -0.246 0.000 1.179 169 F CB 1.171 39.992 39.000 -0.297 0.000 1.437 169 F HN 0.408 nan 8.300 nan 0.000 0.528 170 P HA -0.151 nan 4.420 nan 0.000 0.220 170 P C 0.169 177.457 177.300 -0.020 0.000 1.148 170 P CA 1.355 64.435 63.100 -0.032 0.000 0.803 170 P CB 0.230 31.901 31.700 -0.049 0.000 0.782 171 N N -0.486 118.202 118.700 -0.021 0.000 2.314 171 N HA 0.187 5.068 4.740 0.234 0.000 0.200 171 N C 0.148 175.607 175.510 -0.086 0.000 1.135 171 N CA -0.141 52.892 53.050 -0.027 0.000 0.835 171 N CB 0.025 38.517 38.487 0.007 0.000 0.989 171 N HN 0.205 nan 8.380 nan 0.000 0.478 172 I N 0.571 121.073 120.570 -0.112 0.000 2.420 172 I HA 0.261 4.572 4.170 0.234 0.000 0.282 172 I C 0.749 176.819 176.117 -0.078 0.000 1.019 172 I CA -0.450 60.742 61.300 -0.180 0.000 1.130 172 I CB 1.710 39.481 38.000 -0.380 0.000 1.262 172 I HN 0.001 nan 8.210 nan 0.000 0.454 173 A N 4.040 126.838 122.820 -0.037 0.000 1.897 173 A HA -0.020 4.440 4.320 0.234 0.000 0.215 173 A C 1.172 178.751 177.584 -0.008 0.000 1.181 173 A CA 1.084 53.114 52.037 -0.012 0.000 0.620 173 A CB 0.076 19.078 19.000 0.003 0.000 0.821 173 A HN 0.553 nan 8.150 nan 0.000 0.443 174 S N -2.037 113.663 115.700 -0.001 0.000 2.707 174 S HA 0.565 5.175 4.470 0.234 0.000 0.303 174 S C 0.656 175.265 174.600 0.014 0.000 1.132 174 S CA -0.019 58.186 58.200 0.007 0.000 1.046 174 S CB 1.391 64.602 63.200 0.018 0.000 1.004 174 S HN 0.746 nan 8.310 nan 0.000 0.483 175 A N 3.744 126.557 122.820 -0.011 0.000 1.933 175 A HA -0.039 4.421 4.320 0.234 0.000 0.218 175 A C 2.235 179.832 177.584 0.022 0.000 1.175 175 A CA 2.344 54.368 52.037 -0.021 0.000 0.628 175 A CB -1.516 17.454 19.000 -0.050 0.000 0.814 175 A HN 1.043 nan 8.150 nan 0.000 0.444 176 T N -1.280 113.283 114.554 0.015 0.000 2.708 176 T HA -0.169 4.321 4.350 0.234 0.000 0.266 176 T C 1.832 176.539 174.700 0.012 0.000 1.037 176 T CA 1.608 63.716 62.100 0.013 0.000 1.146 176 T CB -0.384 68.490 68.868 0.009 0.000 0.865 176 T HN 0.533 nan 8.240 nan 0.000 0.435 177 K N 0.166 120.578 120.400 0.020 0.000 2.097 177 K HA 0.062 4.522 4.320 0.234 0.000 0.205 177 K C 2.001 178.598 176.600 -0.005 0.000 1.050 177 K CA 1.280 57.573 56.287 0.009 0.000 0.938 177 K CB -0.400 32.112 32.500 0.021 0.000 0.718 177 K HN 0.348 nan 8.250 nan 0.000 0.442 178 F N 2.478 122.363 119.950 -0.107 0.000 2.186 178 F HA -0.126 4.539 4.527 0.230 0.000 0.299 178 F C 1.818 177.533 175.800 -0.143 0.000 1.090 178 F CA 1.444 59.343 58.000 -0.168 0.000 1.307 178 F CB 0.104 38.963 39.000 -0.236 0.000 1.019 178 F HN -0.172 nan 8.300 nan 0.000 0.489 179 K N -0.166 120.194 120.400 -0.066 0.000 2.147 179 K HA -0.197 4.263 4.320 0.234 0.000 0.205 179 K C 2.059 178.601 176.600 -0.097 0.000 1.049 179 K CA 1.628 57.868 56.287 -0.079 0.000 0.936 179 K CB -0.236 32.265 32.500 0.003 0.000 0.722 179 K HN 0.452 nan 8.250 nan 0.000 0.446 180 Q N 0.441 120.182 119.800 -0.098 0.000 2.079 180 Q HA -0.152 4.328 4.340 0.234 0.000 0.200 180 Q C 2.149 178.071 176.000 -0.129 0.000 0.974 180 Q CA 1.036 56.792 55.803 -0.078 0.000 0.840 180 Q CB -0.101 28.605 28.738 -0.053 0.000 0.898 180 Q HN 0.180 nan 8.270 nan 0.000 0.430 181 L N -0.534 120.548 121.223 -0.235 0.000 2.056 181 L HA -0.172 4.308 4.340 0.234 0.000 0.207 181 L C 2.061 178.735 176.870 -0.327 0.000 1.078 181 L CA 1.743 56.413 54.840 -0.283 0.000 0.749 181 L CB -0.673 41.149 42.059 -0.395 0.000 0.901 181 L HN 0.165 nan 8.230 nan 0.000 0.433 182 Y N 0.166 120.071 120.300 -0.658 0.000 2.242 182 Y HA -0.194 4.493 4.550 0.228 0.000 0.291 182 Y C 2.678 178.478 175.900 -0.167 0.000 1.137 182 Y CA 1.696 59.506 58.100 -0.483 0.000 1.181 182 Y CB -0.003 38.117 38.460 -0.567 0.000 0.989 182 Y HN 0.145 nan 8.280 nan 0.000 0.527 183 R N -1.137 119.361 120.500 -0.004 0.000 2.075 183 R HA -0.159 4.321 4.340 0.234 0.000 0.232 183 R C 2.653 178.914 176.300 -0.064 0.000 1.126 183 R CA 1.302 57.407 56.100 0.008 0.000 0.963 183 R CB -0.645 29.675 30.300 0.034 0.000 0.858 183 R HN 0.234 nan 8.270 nan 0.000 0.435 184 S N 0.501 116.154 115.700 -0.079 0.000 2.359 184 S HA -0.131 4.479 4.470 0.234 0.000 0.224 184 S C 1.990 176.537 174.600 -0.088 0.000 1.035 184 S CA 1.102 59.259 58.200 -0.071 0.000 1.018 184 S CB 0.002 63.164 63.200 -0.062 0.000 0.876 184 S HN 0.177 nan 8.310 nan 0.000 0.448 185 R N 0.643 121.070 120.500 -0.122 0.000 2.081 185 R HA 0.063 4.543 4.340 0.234 0.000 0.235 185 R C 2.393 178.584 176.300 -0.181 0.000 1.131 185 R CA 1.350 57.368 56.100 -0.137 0.000 0.960 185 R CB -1.028 29.197 30.300 -0.126 0.000 0.856 185 R HN 0.530 nan 8.270 nan 0.000 0.436 186 M N 0.842 120.306 119.600 -0.226 0.000 2.086 186 M HA -0.154 4.466 4.480 0.234 0.000 0.261 186 M C 1.413 177.645 176.300 -0.112 0.000 1.067 186 M CA 1.488 56.678 55.300 -0.183 0.000 1.116 186 M CB -0.374 32.142 32.600 -0.140 0.000 1.348 186 M HN 0.052 nan 8.290 nan 0.000 0.407 187 N N 0.221 118.867 118.700 -0.090 0.000 2.453 187 N HA -0.084 4.796 4.740 0.234 0.000 0.183 187 N C 1.692 177.167 175.510 -0.058 0.000 1.041 187 N CA 1.549 54.561 53.050 -0.064 0.000 0.900 187 N CB -0.385 38.072 38.487 -0.051 0.000 0.961 187 N HN 0.413 nan 8.380 nan 0.000 0.443 188 S N -0.157 115.502 115.700 -0.068 0.000 2.527 188 S HA 0.098 4.709 4.470 0.234 0.000 0.222 188 S C 0.832 175.399 174.600 -0.054 0.000 0.985 188 S CA -0.268 57.898 58.200 -0.056 0.000 0.921 188 S CB -0.218 62.947 63.200 -0.058 0.000 0.772 188 S HN 0.119 nan 8.310 nan 0.000 0.529 189 L N 2.238 123.423 121.223 -0.063 0.000 2.453 189 L HA 0.253 4.734 4.340 0.234 0.000 0.272 189 L C 0.249 177.100 176.870 -0.032 0.000 1.182 189 L CA 0.205 55.015 54.840 -0.050 0.000 0.858 189 L CB 0.371 42.397 42.059 -0.055 0.000 1.120 189 L HN 0.315 nan 8.230 nan 0.000 0.474 190 E N 5.501 125.689 120.200 -0.021 0.000 2.134 190 E HA 0.519 5.009 4.350 0.234 0.000 0.278 190 E C -0.713 175.883 176.600 -0.006 0.000 0.959 190 E CA -0.371 56.021 56.400 -0.014 0.000 0.783 190 E CB 1.497 31.190 29.700 -0.011 0.000 1.095 190 E HN 0.455 nan 8.360 nan 0.000 0.399 191 M N -0.375 119.222 119.600 -0.006 0.000 2.520 191 M HA 0.430 5.050 4.480 0.234 0.000 0.283 191 M C -0.202 176.098 176.300 -0.001 0.000 1.237 191 M CA -1.171 54.130 55.300 0.001 0.000 0.885 191 M CB 1.695 34.297 32.600 0.004 0.000 1.727 191 M HN 0.273 nan 8.290 nan 0.000 0.468 192 T N -2.016 112.539 114.554 0.002 0.000 2.860 192 T HA 0.358 4.848 4.350 0.234 0.000 0.299 192 T C -2.157 172.542 174.700 -0.001 0.000 1.045 192 T CA -1.076 61.025 62.100 0.001 0.000 1.071 192 T CB 0.384 69.254 68.868 0.003 0.000 0.985 192 T HN 0.539 nan 8.240 nan 0.000 0.537 193 P HA -0.077 nan 4.420 nan 0.000 0.217 193 P C 1.604 178.903 177.300 -0.001 0.000 1.148 193 P CA 1.507 64.605 63.100 -0.004 0.000 0.828 193 P CB -0.259 31.439 31.700 -0.004 0.000 0.783 194 A N -0.826 121.995 122.820 0.001 0.000 1.898 194 A HA -0.147 4.313 4.320 0.234 0.000 0.216 194 A C 2.308 179.896 177.584 0.007 0.000 1.181 194 A CA 1.764 53.803 52.037 0.004 0.000 0.620 194 A CB -1.599 17.404 19.000 0.005 0.000 0.819 194 A HN 0.026 nan 8.150 nan 0.000 0.442 195 V N 0.067 119.987 119.914 0.009 0.000 2.307 195 V HA -0.242 4.018 4.120 0.234 0.000 0.245 195 V C 2.624 178.725 176.094 0.011 0.000 1.045 195 V CA 2.183 64.492 62.300 0.015 0.000 1.024 195 V CB -0.839 30.994 31.823 0.018 0.000 0.651 195 V HN 0.657 nan 8.190 nan 0.000 0.449 196 R N -0.259 120.243 120.500 0.003 0.000 2.103 196 R HA -0.228 4.252 4.340 0.234 0.000 0.242 196 R C 2.400 178.696 176.300 -0.007 0.000 1.142 196 R CA 1.807 57.903 56.100 -0.006 0.000 0.960 196 R CB -0.181 30.111 30.300 -0.012 0.000 0.858 196 R HN 0.513 nan 8.270 nan 0.000 0.439 197 Q N 0.071 119.869 119.800 -0.003 0.000 2.119 197 Q HA -0.137 4.343 4.340 0.234 0.000 0.201 197 Q C 2.151 178.152 176.000 0.003 0.000 0.972 197 Q CA 1.367 57.168 55.803 -0.003 0.000 0.847 197 Q CB -0.149 28.588 28.738 -0.001 0.000 0.903 197 Q HN 0.433 nan 8.270 nan 0.000 0.433 198 R N -0.120 120.386 120.500 0.010 0.000 2.092 198 R HA -0.066 4.414 4.340 0.234 0.000 0.231 198 R C 2.395 178.708 176.300 0.021 0.000 1.119 198 R CA 1.102 57.213 56.100 0.018 0.000 0.970 198 R CB -0.260 30.055 30.300 0.025 0.000 0.864 198 R HN 0.058 nan 8.270 nan 0.000 0.440 199 V N 1.402 121.327 119.914 0.020 0.000 2.358 199 V HA -0.229 4.031 4.120 0.234 0.000 0.246 199 V C 2.305 178.402 176.094 0.005 0.000 1.047 199 V CA 1.389 63.702 62.300 0.022 0.000 1.035 199 V CB -0.377 31.456 31.823 0.017 0.000 0.658 199 V HN 0.228 nan 8.190 nan 0.000 0.452 200 I N 0.020 120.585 120.570 -0.008 0.000 2.179 200 I HA -0.156 4.155 4.170 0.234 0.000 0.242 200 I C 2.606 178.726 176.117 0.006 0.000 1.088 200 I CA 1.513 62.805 61.300 -0.013 0.000 1.357 200 I CB -1.234 36.754 38.000 -0.020 0.000 1.051 200 I HN 0.364 nan 8.210 nan 0.000 0.409 201 E N 0.401 120.605 120.200 0.006 0.000 2.150 201 E HA -0.229 4.261 4.350 0.234 0.000 0.193 201 E C 2.028 178.635 176.600 0.012 0.000 0.985 201 E CA 0.818 57.223 56.400 0.009 0.000 0.814 201 E CB -0.119 29.586 29.700 0.008 0.000 0.752 201 E HN 0.433 nan 8.360 nan 0.000 0.466 202 E N 0.918 121.122 120.200 0.007 0.000 2.150 202 E HA -0.053 4.437 4.350 0.234 0.000 0.193 202 E C 1.835 178.389 176.600 -0.076 0.000 0.985 202 E CA 1.133 57.521 56.400 -0.021 0.000 0.814 202 E CB -0.189 29.509 29.700 -0.003 0.000 0.752 202 E HN 0.181 nan 8.360 nan 0.000 0.466 203 A N 0.815 123.637 122.820 0.002 0.000 1.902 203 A HA -0.202 4.258 4.320 0.234 0.000 0.217 203 A C 2.020 179.736 177.584 0.220 0.000 1.181 203 A CA 1.754 53.861 52.037 0.117 0.000 0.623 203 A CB -0.388 18.743 19.000 0.219 0.000 0.818 203 A HN 0.195 nan 8.150 nan 0.000 0.443 204 K N -0.891 119.587 120.400 0.131 0.000 2.097 204 K HA -0.081 4.379 4.320 0.234 0.000 0.205 204 K C 2.031 178.693 176.600 0.103 0.000 1.050 204 K CA 1.641 57.998 56.287 0.117 0.000 0.938 204 K CB -0.381 32.136 32.500 0.029 0.000 0.718 204 K HN 0.442 nan 8.250 nan 0.000 0.442 205 T N 1.147 115.720 114.554 0.032 0.000 2.788 205 T HA -0.146 4.344 4.350 0.234 0.000 0.268 205 T C 1.975 176.632 174.700 -0.072 0.000 1.044 205 T CA 1.329 63.420 62.100 -0.015 0.000 1.139 205 T CB -0.224 68.637 68.868 -0.012 0.000 0.867 205 T HN 0.334 nan 8.240 nan 0.000 0.454 206 A N 0.914 123.672 122.820 -0.104 0.000 1.877 206 A HA -0.030 4.431 4.320 0.234 0.000 0.216 206 A C 1.971 179.409 177.584 -0.242 0.000 1.186 206 A CA 1.390 53.293 52.037 -0.223 0.000 0.620 206 A CB -1.061 17.778 19.000 -0.267 0.000 0.822 206 A HN 0.461 nan 8.150 nan 0.000 0.443 207 F N 0.072 119.940 119.950 -0.136 0.000 2.126 207 F HA -0.152 4.510 4.527 0.225 0.000 0.299 207 F C 2.166 177.868 175.800 -0.163 0.000 1.096 207 F CA 1.546 59.480 58.000 -0.111 0.000 1.255 207 F CB -0.426 38.556 39.000 -0.030 0.000 0.997 207 F HN 0.098 nan 8.300 nan 0.000 0.479 208 L N -0.649 120.597 121.223 0.039 0.000 2.083 208 L HA -0.241 4.239 4.340 0.234 0.000 0.209 208 L C 2.335 179.104 176.870 -0.168 0.000 1.083 208 L CA 1.053 55.867 54.840 -0.045 0.000 0.752 208 L CB -0.718 41.322 42.059 -0.032 0.000 0.899 208 L HN 0.194 nan 8.230 nan 0.000 0.433 209 L N -0.510 120.533 121.223 -0.300 0.000 2.093 209 L HA -0.193 4.287 4.340 0.234 0.000 0.208 209 L C 2.395 178.980 176.870 -0.475 0.000 1.085 209 L CA 0.991 55.556 54.840 -0.459 0.000 0.755 209 L CB -0.538 41.010 42.059 -0.852 0.000 0.904 209 L HN 0.377 nan 8.230 nan 0.000 0.435 210 N N 0.215 118.613 118.700 -0.504 0.000 2.142 210 N HA -0.108 4.772 4.740 0.234 0.000 0.186 210 N C 1.954 176.952 175.510 -0.852 0.000 1.023 210 N CA 1.320 54.002 53.050 -0.614 0.000 0.852 210 N CB -0.003 38.155 38.487 -0.548 0.000 0.998 210 N HN 0.321 nan 8.380 nan 0.000 0.424 211 I N 2.118 122.437 120.570 -0.419 0.000 2.226 211 I HA -0.305 4.005 4.170 0.234 0.000 0.245 211 I C 2.672 178.719 176.117 -0.117 0.000 1.100 211 I CA 1.087 62.291 61.300 -0.161 0.000 1.374 211 I CB -0.320 37.691 38.000 0.018 0.000 1.057 211 I HN 0.237 nan 8.210 nan 0.000 0.413 212 Q N 0.658 120.372 119.800 -0.143 0.000 2.170 212 Q HA -0.230 4.251 4.340 0.234 0.000 0.203 212 Q C 2.271 178.210 176.000 -0.101 0.000 0.976 212 Q CA 1.360 57.109 55.803 -0.090 0.000 0.858 212 Q CB -0.601 28.082 28.738 -0.092 0.000 0.907 212 Q HN 0.427 nan 8.270 nan 0.000 0.433 213 L N 0.535 121.641 121.223 -0.195 0.000 2.027 213 L HA -0.087 4.393 4.340 0.234 0.000 0.206 213 L C 2.002 178.819 176.870 -0.088 0.000 1.074 213 L CA 1.619 56.359 54.840 -0.165 0.000 0.745 213 L CB -0.608 41.325 42.059 -0.210 0.000 0.898 213 L HN 0.070 nan 8.230 nan 0.000 0.433 214 F N 0.687 120.590 119.950 -0.078 0.000 2.126 214 F HA -0.181 4.488 4.527 0.237 0.000 0.299 214 F C 2.498 178.257 175.800 -0.069 0.000 1.096 214 F CA 1.452 59.389 58.000 -0.104 0.000 1.255 214 F CB -1.196 37.837 39.000 0.055 0.000 0.997 214 F HN 0.268 nan 8.300 nan 0.000 0.479 215 E N -0.165 120.132 120.200 0.162 0.000 2.077 215 E HA -0.232 4.259 4.350 0.234 0.000 0.193 215 E C 2.165 178.789 176.600 0.040 0.000 0.989 215 E CA 1.235 57.693 56.400 0.098 0.000 0.800 215 E CB -0.343 29.396 29.700 0.066 0.000 0.746 215 E HN 0.498 nan 8.360 nan 0.000 0.452 216 E N 1.083 121.286 120.200 0.005 0.000 2.072 216 E HA -0.185 4.306 4.350 0.234 0.000 0.191 216 E C 2.193 178.778 176.600 -0.025 0.000 0.985 216 E CA 0.675 57.069 56.400 -0.011 0.000 0.801 216 E CB 0.027 29.710 29.700 -0.028 0.000 0.750 216 E HN 0.223 nan 8.360 nan 0.000 0.452 217 L N 0.597 121.769 121.223 -0.085 0.000 2.046 217 L HA -0.205 4.275 4.340 0.234 0.000 0.208 217 L C 2.835 179.654 176.870 -0.085 0.000 1.077 217 L CA 1.224 55.965 54.840 -0.166 0.000 0.747 217 L CB -0.522 41.256 42.059 -0.470 0.000 0.896 217 L HN 0.217 nan 8.230 nan 0.000 0.432 218 Q N 0.564 120.356 119.800 -0.013 0.000 2.084 218 Q HA -0.250 4.230 4.340 0.234 0.000 0.202 218 Q C 2.085 178.111 176.000 0.043 0.000 0.978 218 Q CA 1.788 57.665 55.803 0.123 0.000 0.844 218 Q CB -0.172 28.670 28.738 0.173 0.000 0.898 218 Q HN 0.384 nan 8.270 nan 0.000 0.426 219 E N -0.287 119.914 120.200 0.002 0.000 2.051 219 E HA -0.172 4.319 4.350 0.234 0.000 0.192 219 E C 1.938 178.476 176.600 -0.102 0.000 0.991 219 E CA 1.248 57.605 56.400 -0.071 0.000 0.799 219 E CB -0.185 29.499 29.700 -0.026 0.000 0.748 219 E HN 0.483 nan 8.360 nan 0.000 0.449 220 L N 0.505 121.752 121.223 0.040 0.000 2.191 220 L HA -0.160 4.320 4.340 0.234 0.000 0.212 220 L C 2.350 179.315 176.870 0.159 0.000 1.103 220 L CA 0.674 55.609 54.840 0.158 0.000 0.769 220 L CB -0.168 41.957 42.059 0.110 0.000 0.908 220 L HN 0.170 nan 8.230 nan 0.000 0.438 221 L N -0.898 120.376 121.223 0.084 0.000 2.592 221 L HA 0.028 4.508 4.340 0.234 0.000 0.227 221 L C 1.174 178.078 176.870 0.057 0.000 1.127 221 L CA 0.373 55.273 54.840 0.100 0.000 0.884 221 L CB -0.185 41.959 42.059 0.141 0.000 1.065 221 L HN 0.276 nan 8.230 nan 0.000 0.457 222 T N -4.633 109.897 114.554 -0.040 0.000 3.374 222 T HA 0.276 4.766 4.350 0.234 0.000 0.267 222 T C 0.381 174.991 174.700 -0.149 0.000 0.996 222 T CA -0.556 61.500 62.100 -0.073 0.000 0.977 222 T CB -0.211 68.614 68.868 -0.071 0.000 1.149 222 T HN 0.032 nan 8.240 nan 0.000 0.517 223 H N 0.000 119.094 119.070 0.039 0.000 2.539 223 H HA 0.000 4.696 4.556 0.233 0.000 0.296 223 H CA 0.000 56.067 56.048 0.031 0.000 1.023 223 H CB 0.000 29.779 29.762 0.029 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496