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 3dp2_1_E DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.920 176.870 0.083 0.000 1.165 8 L CA 0.000 54.927 54.840 0.146 0.000 0.813 8 L CB 0.000 42.168 42.059 0.181 0.000 0.961 9 Q N 0.751 120.557 119.800 0.010 0.000 2.526 9 Q HA 0.332 4.672 4.340 -0.001 0.000 0.207 9 Q C 0.282 176.159 176.000 -0.205 0.000 1.078 9 Q CA 0.591 56.237 55.803 -0.262 0.000 1.041 9 Q CB 1.305 29.617 28.738 -0.711 0.000 1.228 9 Q HN 0.739 nan 8.270 nan 0.000 0.603 10 S N -1.116 114.395 115.700 -0.314 0.000 2.589 10 S HA 0.075 4.544 4.470 -0.001 0.000 0.235 10 S C -0.273 174.179 174.600 -0.247 0.000 1.051 10 S CA 0.003 58.118 58.200 -0.142 0.000 0.978 10 S CB 0.579 63.733 63.200 -0.077 0.000 0.929 10 S HN 0.357 nan 8.310 nan 0.000 0.523 11 Q N 0.716 120.210 119.800 -0.510 0.000 2.331 11 Q HA 0.502 4.841 4.340 -0.001 0.000 0.267 11 Q C -1.977 173.542 176.000 -0.800 0.000 1.006 11 Q CA -0.218 55.296 55.803 -0.482 0.000 0.818 11 Q CB 1.282 29.833 28.738 -0.313 0.000 1.276 11 Q HN 0.383 nan 8.270 nan 0.000 0.450 12 F N 2.591 122.311 119.950 -0.383 0.000 2.556 12 F HA 0.503 5.030 4.527 -0.000 0.000 0.314 12 F C -0.395 175.246 175.800 -0.265 0.000 1.106 12 F CA -0.649 57.209 58.000 -0.237 0.000 0.911 12 F CB 1.340 40.232 39.000 -0.180 0.000 1.190 12 F HN 0.374 nan 8.300 nan 0.000 0.448 13 F N 2.014 122.317 119.950 0.589 0.000 2.457 13 F HA 0.377 4.903 4.527 -0.001 0.000 0.330 13 F C 1.368 177.230 175.800 0.104 0.000 1.069 13 F CA -0.747 57.381 58.000 0.212 0.000 1.009 13 F CB 0.490 39.557 39.000 0.111 0.000 1.276 13 F HN 0.400 nan 8.300 nan 0.000 0.492 14 I N 1.288 121.967 120.570 0.182 0.000 2.229 14 I HA -0.321 3.848 4.170 -0.001 0.000 0.250 14 I C 1.866 178.026 176.117 0.072 0.000 1.096 14 I CA 1.869 63.220 61.300 0.084 0.000 1.358 14 I CB -0.478 37.555 38.000 0.056 0.000 1.047 14 I HN 0.651 nan 8.210 nan 0.000 0.422 15 E N -0.577 119.624 120.200 0.002 0.000 2.077 15 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 15 E C 2.074 178.692 176.600 0.029 0.000 0.989 15 E CA 2.033 58.394 56.400 -0.064 0.000 0.800 15 E CB -0.585 28.992 29.700 -0.204 0.000 0.746 15 E HN 0.711 nan 8.360 nan 0.000 0.452 16 H N -0.153 119.113 119.070 0.326 0.000 2.389 16 H HA 0.043 4.599 4.556 -0.001 0.000 0.299 16 H C 1.947 177.560 175.328 0.475 0.000 1.081 16 H CA 1.127 57.484 56.048 0.514 0.000 1.345 16 H CB -0.100 30.002 29.762 0.567 0.000 1.393 16 H HN 0.076 nan 8.280 nan 0.000 0.520 17 I N 0.530 121.346 120.570 0.410 0.000 2.226 17 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 17 I C 1.836 178.061 176.117 0.181 0.000 1.100 17 I CA 1.101 62.584 61.300 0.306 0.000 1.374 17 I CB -0.221 37.836 38.000 0.095 0.000 1.057 17 I HN 0.232 nan 8.210 nan 0.000 0.413 18 L N 0.004 121.301 121.223 0.123 0.000 2.191 18 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 18 L C 2.361 179.233 176.870 0.004 0.000 1.103 18 L CA 1.290 56.162 54.840 0.053 0.000 0.769 18 L CB -0.427 41.657 42.059 0.041 0.000 0.908 18 L HN 0.329 nan 8.230 nan 0.000 0.438 19 Q N -0.889 118.929 119.800 0.029 0.000 2.432 19 Q HA -0.020 4.320 4.340 -0.001 0.000 0.205 19 Q C 1.585 177.402 176.000 -0.306 0.000 0.945 19 Q CA 0.508 56.253 55.803 -0.097 0.000 0.924 19 Q CB 0.542 29.265 28.738 -0.025 0.000 1.016 19 Q HN 0.457 nan 8.270 nan 0.000 0.503 20 I N -0.545 119.857 120.570 -0.280 0.000 3.366 20 I HA 0.066 4.236 4.170 -0.001 0.000 0.267 20 I C 0.810 176.630 176.117 -0.495 0.000 1.149 20 I CA 0.437 61.380 61.300 -0.594 0.000 1.436 20 I CB -0.364 37.242 38.000 -0.656 0.000 1.379 20 I HN 0.073 nan 8.210 nan 0.000 0.460 21 L N 3.642 124.754 121.223 -0.185 0.000 2.397 21 L HA 0.148 4.487 4.340 -0.001 0.000 0.271 21 L C -1.109 175.729 176.870 -0.053 0.000 1.148 21 L CA -1.007 53.798 54.840 -0.058 0.000 0.825 21 L CB 0.578 42.696 42.059 0.098 0.000 1.117 21 L HN 0.010 nan 8.230 nan 0.000 0.456 22 P HA -0.046 nan 4.420 nan 0.000 0.231 22 P C 0.083 177.298 177.300 -0.142 0.000 1.168 22 P CA 0.473 63.475 63.100 -0.163 0.000 0.779 22 P CB 0.127 31.673 31.700 -0.256 0.000 0.844 23 H N 0.617 119.633 119.070 -0.090 0.000 2.871 23 H HA 0.279 4.834 4.556 -0.001 0.000 0.355 23 H C 1.087 176.394 175.328 -0.035 0.000 1.092 23 H CA 0.699 56.710 56.048 -0.063 0.000 1.420 23 H CB 0.294 30.022 29.762 -0.056 0.000 1.400 23 H HN -0.065 nan 8.280 nan 0.000 0.604 24 R N 0.649 121.204 120.500 0.091 0.000 2.846 24 R HA 0.184 4.524 4.340 -0.001 0.000 0.263 24 R C -1.043 175.318 176.300 0.103 0.000 1.080 24 R CA -1.281 54.871 56.100 0.086 0.000 0.961 24 R CB 0.762 31.095 30.300 0.055 0.000 1.231 24 R HN 0.642 nan 8.270 nan 0.000 0.465 25 Y N 3.886 124.194 120.300 0.014 0.000 2.712 25 Y HA 0.078 4.627 4.550 -0.002 0.000 0.333 25 Y C -1.138 174.762 175.900 0.000 0.000 1.225 25 Y CA -0.539 57.567 58.100 0.009 0.000 1.499 25 Y CB 0.580 39.043 38.460 0.005 0.000 1.288 25 Y HN 0.289 nan 8.280 nan 0.000 0.575 26 P HA 0.165 nan 4.420 nan 0.000 0.231 26 P C -0.553 176.528 177.300 -0.366 0.000 1.833 26 P CA 0.161 62.693 63.100 -0.946 0.000 1.023 26 P CB 0.294 31.312 31.700 -1.137 0.000 1.643 27 M N 0.042 119.551 119.600 -0.152 0.000 2.504 27 M HA 0.203 4.683 4.480 -0.001 0.000 0.370 27 M C -0.179 176.140 176.300 0.033 0.000 1.110 27 M CA -0.526 54.749 55.300 -0.040 0.000 0.938 27 M CB 0.679 33.288 32.600 0.014 0.000 1.460 27 M HN -0.001 nan 8.290 nan 0.000 0.535 28 L N 2.099 123.336 121.223 0.023 0.000 2.287 28 L HA 0.397 4.737 4.340 -0.001 0.000 0.280 28 L C -0.185 176.688 176.870 0.006 0.000 1.055 28 L CA 0.286 55.139 54.840 0.022 0.000 0.863 28 L CB 0.172 42.270 42.059 0.065 0.000 1.245 28 L HN 0.241 nan 8.230 nan 0.000 0.432 29 L N 5.890 127.099 121.223 -0.023 0.000 3.034 29 L HA 0.400 4.739 4.340 -0.001 0.000 0.245 29 L C -0.665 176.267 176.870 0.103 0.000 1.295 29 L CA -0.265 54.614 54.840 0.064 0.000 1.068 29 L CB 0.157 42.292 42.059 0.126 0.000 1.426 29 L HN 0.303 nan 8.230 nan 0.000 0.531 30 V N -0.996 118.937 119.914 0.031 0.000 2.569 30 V HA 0.247 4.367 4.120 -0.001 0.000 0.301 30 V C -0.164 175.888 176.094 -0.071 0.000 1.044 30 V CA -0.482 61.834 62.300 0.026 0.000 0.874 30 V CB 2.334 34.123 31.823 -0.056 0.000 1.002 30 V HN 0.138 nan 8.190 nan 0.000 0.424 31 D N 2.726 123.025 120.400 -0.167 0.000 2.338 31 D HA 0.171 4.811 4.640 -0.001 0.000 0.208 31 D C 0.793 176.885 176.300 -0.346 0.000 0.997 31 D CA 0.518 54.385 54.000 -0.223 0.000 0.880 31 D CB 1.088 41.756 40.800 -0.219 0.000 0.980 31 D HN 0.456 nan 8.370 nan 0.000 0.509 32 R N 0.155 120.312 120.500 -0.572 0.000 2.664 32 R HA 0.315 4.654 4.340 -0.001 0.000 0.266 32 R C -1.888 174.125 176.300 -0.478 0.000 1.046 32 R CA -0.546 55.214 56.100 -0.566 0.000 0.885 32 R CB 1.641 31.497 30.300 -0.740 0.000 1.254 32 R HN -0.233 nan 8.270 nan 0.000 0.465 33 I N 3.561 123.911 120.570 -0.367 0.000 2.362 33 I HA 0.187 4.357 4.170 -0.001 0.000 0.289 33 I C 1.392 177.392 176.117 -0.194 0.000 0.994 33 I CA -0.388 60.759 61.300 -0.255 0.000 1.158 33 I CB 1.402 39.256 38.000 -0.244 0.000 1.315 33 I HN 0.892 nan 8.210 nan 0.000 0.451 34 T N 1.881 116.372 114.554 -0.106 0.000 3.031 34 T HA 0.116 4.465 4.350 -0.001 0.000 0.254 34 T C 0.443 175.096 174.700 -0.079 0.000 1.060 34 T CA 0.181 62.230 62.100 -0.083 0.000 1.135 34 T CB 0.275 69.137 68.868 -0.010 0.000 0.896 34 T HN 0.710 nan 8.240 nan 0.000 0.472 35 E N 0.008 120.175 120.200 -0.055 0.000 2.372 35 E HA 0.638 4.987 4.350 -0.001 0.000 0.279 35 E C -1.860 174.751 176.600 0.018 0.000 0.946 35 E CA -1.244 55.140 56.400 -0.026 0.000 0.769 35 E CB 2.012 31.695 29.700 -0.028 0.000 1.230 35 E HN 0.260 nan 8.360 nan 0.000 0.442 36 L N 1.572 122.835 121.223 0.065 0.000 2.543 36 L HA 0.392 4.731 4.340 -0.001 0.000 0.265 36 L C -1.764 175.172 176.870 0.109 0.000 0.945 36 L CA -0.209 54.701 54.840 0.117 0.000 0.869 36 L CB 2.025 44.232 42.059 0.246 0.000 1.294 36 L HN 0.679 nan 8.230 nan 0.000 0.405 37 Q N 4.232 124.085 119.800 0.089 0.000 2.357 37 Q HA 0.565 4.904 4.340 -0.001 0.000 0.266 37 Q C -0.081 175.970 176.000 0.085 0.000 1.021 37 Q CA -0.696 55.155 55.803 0.079 0.000 0.784 37 Q CB 2.157 30.933 28.738 0.065 0.000 1.243 37 Q HN 0.799 nan 8.270 nan 0.000 0.465 38 A N 3.329 126.199 122.820 0.083 0.000 2.584 38 A HA -0.086 4.233 4.320 -0.001 0.000 0.239 38 A C 0.685 178.319 177.584 0.083 0.000 1.043 38 A CA 0.299 52.379 52.037 0.072 0.000 0.756 38 A CB -0.058 18.979 19.000 0.061 0.000 0.963 38 A HN 1.028 nan 8.150 nan 0.000 0.511 39 N N 0.163 118.930 118.700 0.112 0.000 2.857 39 N HA -0.202 4.537 4.740 -0.001 0.000 0.242 39 N C 0.776 176.375 175.510 0.147 0.000 0.983 39 N CA 1.860 54.995 53.050 0.141 0.000 0.934 39 N CB -0.407 38.121 38.487 0.068 0.000 1.115 39 N HN 0.845 nan 8.380 nan 0.000 0.593 40 Q N 0.021 119.900 119.800 0.131 0.000 2.579 40 Q HA 0.215 4.554 4.340 -0.001 0.000 0.198 40 Q C 0.758 176.827 176.000 0.115 0.000 0.769 40 Q CA 0.893 56.766 55.803 0.117 0.000 0.861 40 Q CB 0.756 29.547 28.738 0.088 0.000 1.227 40 Q HN 0.625 nan 8.270 nan 0.000 0.615 41 K N -0.644 119.814 120.400 0.095 0.000 2.548 41 K HA 0.719 5.039 4.320 -0.001 0.000 0.282 41 K C -1.301 175.339 176.600 0.067 0.000 1.006 41 K CA -0.738 55.600 56.287 0.085 0.000 0.892 41 K CB 2.157 34.704 32.500 0.078 0.000 1.499 41 K HN 0.096 nan 8.250 nan 0.000 0.433 42 I N 0.880 121.480 120.570 0.049 0.000 2.841 42 I HA 0.478 4.647 4.170 -0.001 0.000 0.298 42 I C -1.886 174.213 176.117 -0.031 0.000 1.304 42 I CA -1.045 60.269 61.300 0.023 0.000 1.019 42 I CB 2.431 40.450 38.000 0.033 0.000 1.282 42 I HN 0.507 nan 8.210 nan 0.000 0.432 43 V N 6.425 126.290 119.914 -0.081 0.000 2.525 43 V HA 0.938 5.057 4.120 -0.001 0.000 0.299 43 V C -0.173 175.863 176.094 -0.097 0.000 1.034 43 V CA -0.126 62.057 62.300 -0.194 0.000 0.863 43 V CB 1.109 32.746 31.823 -0.310 0.000 0.999 43 V HN 0.911 nan 8.190 nan 0.000 0.423 44 A N 4.451 127.259 122.820 -0.021 0.000 2.533 44 A HA 1.084 5.404 4.320 -0.001 0.000 0.293 44 A C -1.593 176.064 177.584 0.121 0.000 1.228 44 A CA -0.593 51.455 52.037 0.018 0.000 0.689 44 A CB 2.222 21.209 19.000 -0.023 0.000 1.303 44 A HN 1.618 nan 8.150 nan 0.000 0.444 45 Y N -1.514 118.741 120.300 -0.075 0.000 2.656 45 Y HA 0.788 5.337 4.550 -0.001 0.000 0.334 45 Y C -1.098 174.706 175.900 -0.160 0.000 1.179 45 Y CA -0.964 56.990 58.100 -0.243 0.000 1.050 45 Y CB 1.312 39.646 38.460 -0.209 0.000 1.308 45 Y HN 0.753 nan 8.280 nan 0.000 0.456 46 K N 2.478 122.834 120.400 -0.073 0.000 2.507 46 K HA 0.427 4.746 4.320 -0.001 0.000 0.251 46 K C -1.586 175.023 176.600 0.016 0.000 0.943 46 K CA -0.773 55.489 56.287 -0.041 0.000 0.794 46 K CB 1.294 33.789 32.500 -0.008 0.000 1.188 46 K HN 0.863 nan 8.250 nan 0.000 0.428 47 N N 3.305 122.050 118.700 0.075 0.000 2.530 47 N HA 0.222 4.961 4.740 -0.001 0.000 0.273 47 N C -0.505 174.985 175.510 -0.033 0.000 1.173 47 N CA -0.075 53.009 53.050 0.056 0.000 0.967 47 N CB 0.565 39.114 38.487 0.103 0.000 1.109 47 N HN 0.441 nan 8.380 nan 0.000 0.453 48 I N 0.943 121.483 120.570 -0.050 0.000 2.362 48 I HA 0.286 4.455 4.170 -0.001 0.000 0.289 48 I C 0.741 176.907 176.117 0.082 0.000 0.994 48 I CA -0.339 60.941 61.300 -0.033 0.000 1.158 48 I CB 0.837 38.775 38.000 -0.102 0.000 1.315 48 I HN 0.307 nan 8.210 nan 0.000 0.451 49 T N 4.161 118.827 114.554 0.185 0.000 2.906 49 T HA 0.378 4.728 4.350 -0.001 0.000 0.295 49 T C 0.546 175.374 174.700 0.213 0.000 1.075 49 T CA -0.388 61.811 62.100 0.164 0.000 1.005 49 T CB 1.153 70.110 68.868 0.148 0.000 1.136 49 T HN 0.351 nan 8.240 nan 0.000 0.498 50 F N 2.979 122.904 119.950 -0.042 0.000 2.234 50 F HA 0.169 4.697 4.527 0.002 0.000 0.299 50 F C 1.605 177.500 175.800 0.158 0.000 1.087 50 F CA 1.019 58.947 58.000 -0.121 0.000 1.340 50 F CB -0.124 38.800 39.000 -0.128 0.000 1.031 50 F HN 0.588 nan 8.300 nan 0.000 0.500 51 N N 1.907 120.703 118.700 0.160 0.000 2.747 51 N HA -0.042 4.697 4.740 -0.001 0.000 0.252 51 N C -1.181 174.399 175.510 0.117 0.000 1.352 51 N CA 0.285 53.397 53.050 0.103 0.000 0.960 51 N CB -0.642 37.927 38.487 0.138 0.000 1.303 51 N HN 0.414 nan 8.380 nan 0.000 0.518 52 E N -0.998 119.295 120.200 0.155 0.000 2.234 52 E HA 0.051 4.400 4.350 -0.001 0.000 0.266 52 E C -0.184 176.424 176.600 0.013 0.000 0.877 52 E CA -0.616 55.864 56.400 0.134 0.000 0.758 52 E CB 1.543 31.343 29.700 0.166 0.000 1.170 52 E HN 0.111 nan 8.360 nan 0.000 0.415 53 D N 1.841 122.236 120.400 -0.010 0.000 2.190 53 D HA -0.169 4.471 4.640 -0.001 0.000 0.200 53 D C 1.628 177.845 176.300 -0.139 0.000 0.992 53 D CA 1.306 55.277 54.000 -0.049 0.000 0.854 53 D CB 0.282 41.082 40.800 -0.000 0.000 0.936 53 D HN 0.320 nan 8.370 nan 0.000 0.462 54 V N -0.500 119.250 119.914 -0.274 0.000 2.380 54 V HA -0.263 3.856 4.120 -0.001 0.000 0.251 54 V C 2.201 178.090 176.094 -0.340 0.000 1.063 54 V CA 1.537 63.598 62.300 -0.398 0.000 1.055 54 V CB -1.264 30.161 31.823 -0.662 0.000 0.657 54 V HN 0.177 nan 8.190 nan 0.000 0.455 55 F N 0.820 120.698 119.950 -0.121 0.000 2.408 55 F HA -0.062 4.466 4.527 0.002 0.000 0.300 55 F C 2.450 178.187 175.800 -0.105 0.000 1.090 55 F CA 1.010 58.938 58.000 -0.119 0.000 1.427 55 F CB -0.570 38.290 39.000 -0.234 0.000 1.070 55 F HN 0.179 nan 8.300 nan 0.000 0.549 56 N N 0.233 118.945 118.700 0.021 0.000 2.223 56 N HA -0.099 4.640 4.740 -0.001 0.000 0.185 56 N C 1.909 177.448 175.510 0.050 0.000 1.016 56 N CA 1.451 54.519 53.050 0.031 0.000 0.863 56 N CB -0.371 38.118 38.487 0.003 0.000 0.983 56 N HN 0.340 nan 8.380 nan 0.000 0.429 57 G N -2.129 106.677 108.800 0.010 0.000 3.596 57 G HA2 0.000 3.960 3.960 -0.001 0.000 0.274 57 G HA3 0.000 3.960 3.960 -0.001 0.000 0.274 57 G C -0.126 174.739 174.900 -0.059 0.000 1.007 57 G CA -0.102 45.002 45.100 0.008 0.000 0.825 57 G HN 0.287 nan 8.290 nan 0.000 0.508 58 H N -0.212 118.710 119.070 -0.246 0.000 2.562 58 H HA 0.423 4.977 4.556 -0.002 0.000 0.230 58 H C -1.516 173.611 175.328 -0.335 0.000 1.415 58 H CA -0.356 55.265 56.048 -0.712 0.000 1.454 58 H CB 0.016 29.351 29.762 -0.711 0.000 1.716 58 H HN 0.055 nan 8.280 nan 0.000 0.538 59 F N 1.221 121.220 119.950 0.082 0.000 2.631 59 F HA 0.435 4.961 4.527 -0.001 0.000 0.328 59 F C -2.059 173.791 175.800 0.083 0.000 1.067 59 F CA -2.573 55.430 58.000 0.005 0.000 0.969 59 F CB 1.074 40.015 39.000 -0.099 0.000 1.332 59 F HN 0.231 nan 8.300 nan 0.000 0.490 60 P HA 0.097 nan 4.420 nan 0.000 0.263 60 P C -0.246 177.157 177.300 0.172 0.000 1.195 60 P CA 0.768 63.983 63.100 0.191 0.000 0.762 60 P CB 0.209 31.994 31.700 0.141 0.000 0.799 61 N N 0.865 119.666 118.700 0.169 0.000 2.936 61 N HA -0.212 4.528 4.740 -0.001 0.000 0.236 61 N C 0.056 175.636 175.510 0.116 0.000 0.930 61 N CA 1.262 54.382 53.050 0.116 0.000 0.966 61 N CB -0.958 37.572 38.487 0.071 0.000 1.090 61 N HN 0.521 nan 8.380 nan 0.000 0.592 62 K N 0.575 121.083 120.400 0.181 0.000 2.984 62 K HA 0.178 4.498 4.320 -0.001 0.000 0.211 62 K C -2.874 173.887 176.600 0.269 0.000 1.174 62 K CA -1.001 55.395 56.287 0.181 0.000 0.978 62 K CB 1.329 33.915 32.500 0.144 0.000 1.212 62 K HN -0.178 nan 8.250 nan 0.000 0.589 63 P HA 0.049 nan 4.420 nan 0.000 0.264 63 P C -0.544 176.957 177.300 0.335 0.000 1.229 63 P CA 0.014 63.279 63.100 0.275 0.000 0.780 63 P CB 0.344 31.992 31.700 -0.086 0.000 0.808 64 I N 5.033 125.918 120.570 0.525 0.000 2.410 64 I HA 0.227 4.396 4.170 -0.001 0.000 0.286 64 I C 0.260 176.742 176.117 0.609 0.000 1.009 64 I CA -1.187 60.412 61.300 0.499 0.000 1.111 64 I CB 0.914 39.151 38.000 0.395 0.000 1.262 64 I HN 0.201 nan 8.210 nan 0.000 0.443 65 F N 8.864 129.068 119.950 0.424 0.000 2.571 65 F HA 0.259 4.787 4.527 0.002 0.000 0.384 65 F C -1.751 174.019 175.800 -0.051 0.000 1.058 65 F CA -1.542 56.538 58.000 0.134 0.000 1.200 65 F CB 0.350 39.456 39.000 0.177 0.000 1.077 65 F HN 0.289 nan 8.300 nan 0.000 0.558 66 P HA 0.005 nan 4.420 nan 0.000 0.260 66 P C 0.703 177.701 177.300 -0.503 0.000 1.172 66 P CA 0.651 63.243 63.100 -0.846 0.000 0.760 66 P CB 0.674 31.726 31.700 -1.080 0.000 0.773 67 G N 2.966 111.509 108.800 -0.429 0.000 2.440 67 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 67 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 67 G C 1.351 176.191 174.900 -0.100 0.000 1.154 67 G CA 1.115 45.908 45.100 -0.511 0.000 0.767 67 G HN 0.492 nan 8.290 nan 0.000 0.552 68 V N -0.876 118.933 119.914 -0.176 0.000 2.490 68 V HA 0.003 4.122 4.120 -0.001 0.000 0.250 68 V C 2.615 178.674 176.094 -0.058 0.000 1.061 68 V CA 1.378 63.644 62.300 -0.057 0.000 1.064 68 V CB -0.517 31.226 31.823 -0.133 0.000 0.670 68 V HN 0.333 nan 8.190 nan 0.000 0.461 69 L N -0.669 120.435 121.223 -0.198 0.000 2.313 69 L HA 0.060 4.399 4.340 -0.001 0.000 0.214 69 L C 2.560 179.514 176.870 0.141 0.000 1.119 69 L CA 1.224 55.963 54.840 -0.167 0.000 0.809 69 L CB -0.355 41.352 42.059 -0.587 0.000 0.933 69 L HN 0.297 nan 8.230 nan 0.000 0.449 70 I N -0.854 119.869 120.570 0.255 0.000 2.286 70 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 70 I C 2.430 178.744 176.117 0.328 0.000 1.104 70 I CA 0.840 62.424 61.300 0.473 0.000 1.397 70 I CB -0.134 38.177 38.000 0.519 0.000 1.072 70 I HN 0.004 nan 8.210 nan 0.000 0.417 71 V N 0.842 120.915 119.914 0.266 0.000 2.343 71 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 71 V C 2.522 178.731 176.094 0.192 0.000 1.051 71 V CA 2.127 64.551 62.300 0.208 0.000 1.036 71 V CB -0.623 31.309 31.823 0.182 0.000 0.654 71 V HN 0.421 nan 8.190 nan 0.000 0.451 72 E N 1.117 121.418 120.200 0.169 0.000 2.085 72 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 72 E C 2.189 178.766 176.600 -0.039 0.000 0.994 72 E CA 1.743 58.241 56.400 0.162 0.000 0.801 72 E CB -0.839 28.924 29.700 0.105 0.000 0.743 72 E HN 0.473 nan 8.360 nan 0.000 0.453 73 G N 0.144 108.887 108.800 -0.096 0.000 2.418 73 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 73 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 73 G C 1.612 175.901 174.900 -1.018 0.000 1.158 73 G CA 1.097 45.909 45.100 -0.480 0.000 0.771 73 G HN 0.280 nan 8.290 nan 0.000 0.545 74 M N 0.766 119.949 119.600 -0.695 0.000 2.175 74 M HA 0.066 4.545 4.480 -0.001 0.000 0.264 74 M C 3.022 179.168 176.300 -0.257 0.000 1.063 74 M CA 1.276 56.308 55.300 -0.447 0.000 1.119 74 M CB -0.166 32.390 32.600 -0.074 0.000 1.377 74 M HN 0.294 nan 8.290 nan 0.000 0.415 75 A N 0.063 122.779 122.820 -0.174 0.000 1.902 75 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 75 A C 2.016 179.444 177.584 -0.261 0.000 1.181 75 A CA 1.531 53.437 52.037 -0.218 0.000 0.623 75 A CB -0.660 18.137 19.000 -0.337 0.000 0.818 75 A HN 0.541 nan 8.150 nan 0.000 0.443 76 Q N -0.432 119.184 119.800 -0.307 0.000 2.119 76 Q HA -0.105 4.235 4.340 -0.001 0.000 0.201 76 Q C 2.438 178.312 176.000 -0.210 0.000 0.972 76 Q CA 1.592 57.199 55.803 -0.327 0.000 0.847 76 Q CB -0.158 28.307 28.738 -0.454 0.000 0.903 76 Q HN 0.646 nan 8.270 nan 0.000 0.433 77 S N 0.155 115.705 115.700 -0.250 0.000 2.368 77 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 77 S C 1.900 176.459 174.600 -0.069 0.000 1.030 77 S CA 1.174 59.284 58.200 -0.150 0.000 0.999 77 S CB -0.514 62.589 63.200 -0.160 0.000 0.844 77 S HN 0.640 nan 8.310 nan 0.000 0.459 78 G N 1.040 109.781 108.800 -0.098 0.000 2.408 78 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.217 78 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.217 78 G C 1.440 176.260 174.900 -0.133 0.000 1.150 78 G CA 0.891 45.946 45.100 -0.075 0.000 0.776 78 G HN 0.558 nan 8.290 nan 0.000 0.542 79 G N 0.428 109.149 108.800 -0.132 0.000 2.440 79 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 79 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 79 G C 1.612 176.450 174.900 -0.103 0.000 1.154 79 G CA 0.906 45.925 45.100 -0.135 0.000 0.767 79 G HN 0.351 nan 8.290 nan 0.000 0.552 80 F N 0.811 120.651 119.950 -0.182 0.000 2.134 80 F HA 0.022 4.548 4.527 -0.002 0.000 0.299 80 F C 2.276 177.970 175.800 -0.177 0.000 1.097 80 F CA 1.229 59.132 58.000 -0.161 0.000 1.264 80 F CB -0.207 38.689 39.000 -0.173 0.000 1.001 80 F HN 0.121 nan 8.300 nan 0.000 0.479 81 L N 0.686 121.940 121.223 0.052 0.000 2.046 81 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 81 L C 2.427 179.016 176.870 -0.468 0.000 1.077 81 L CA 2.095 56.882 54.840 -0.089 0.000 0.747 81 L CB -1.442 40.580 42.059 -0.062 0.000 0.896 81 L HN 0.128 nan 8.230 nan 0.000 0.432 82 A N -0.763 121.596 122.820 -0.768 0.000 1.865 82 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 82 A C 2.314 179.344 177.584 -0.923 0.000 1.191 82 A CA 2.021 53.084 52.037 -1.624 0.000 0.623 82 A CB -1.322 16.729 19.000 -1.583 0.000 0.826 82 A HN 0.550 nan 8.150 nan 0.000 0.444 83 F N 1.761 121.371 119.950 -0.567 0.000 2.069 83 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 83 F C 2.821 178.484 175.800 -0.229 0.000 1.113 83 F CA 2.669 60.505 58.000 -0.273 0.000 1.214 83 F CB -0.510 38.351 39.000 -0.231 0.000 0.978 83 F HN 0.350 nan 8.300 nan 0.000 0.474 84 T N -3.022 111.448 114.554 -0.139 0.000 2.962 84 T HA -0.118 4.232 4.350 -0.001 0.000 0.270 84 T C 2.025 176.640 174.700 -0.141 0.000 1.088 84 T CA 1.375 63.407 62.100 -0.113 0.000 1.127 84 T CB -0.666 68.107 68.868 -0.159 0.000 0.883 84 T HN 0.232 nan 8.240 nan 0.000 0.493 85 S N 0.875 116.439 115.700 -0.225 0.000 2.436 85 S HA 0.168 4.637 4.470 -0.001 0.000 0.228 85 S C 1.722 176.209 174.600 -0.188 0.000 1.014 85 S CA 0.269 58.383 58.200 -0.142 0.000 0.950 85 S CB -0.250 62.893 63.200 -0.095 0.000 0.784 85 S HN 0.219 nan 8.310 nan 0.000 0.504 86 L N -0.127 120.862 121.223 -0.391 0.000 2.071 86 L HA 0.161 4.501 4.340 -0.001 0.000 0.201 86 L C 1.563 177.999 176.870 -0.724 0.000 1.076 86 L CA 1.479 55.916 54.840 -0.672 0.000 0.755 86 L CB -1.173 40.143 42.059 -1.238 0.000 0.915 86 L HN 0.487 nan 8.230 nan 0.000 0.445 87 W N -0.523 120.495 121.300 -0.471 0.000 3.008 87 W HA 0.465 5.124 4.660 -0.001 0.000 0.355 87 W C 1.067 177.455 176.519 -0.218 0.000 1.095 87 W CA 0.591 57.710 57.345 -0.376 0.000 1.738 87 W CB -0.382 28.741 29.460 -0.562 0.000 1.091 87 W HN 0.275 nan 8.180 nan 0.000 0.574 88 G N 1.852 110.650 108.800 -0.003 0.000 2.642 88 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.231 88 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.231 88 G C -0.940 174.084 174.900 0.207 0.000 1.338 88 G CA -0.516 44.648 45.100 0.107 0.000 0.883 88 G HN 0.064 nan 8.290 nan 0.000 0.570 89 F N 2.752 122.773 119.950 0.120 0.000 2.515 89 F HA 0.518 5.045 4.527 -0.001 0.000 0.353 89 F C 0.205 176.099 175.800 0.157 0.000 1.213 89 F CA -0.359 57.720 58.000 0.132 0.000 1.194 89 F CB 0.405 39.508 39.000 0.171 0.000 1.488 89 F HN 0.355 nan 8.300 nan 0.000 0.619 90 D N 7.453 127.814 120.400 -0.065 0.000 2.420 90 D HA 0.276 4.915 4.640 -0.001 0.000 0.255 90 D C -2.168 174.011 176.300 -0.201 0.000 1.185 90 D CA -1.996 51.959 54.000 -0.075 0.000 0.904 90 D CB 1.986 42.817 40.800 0.051 0.000 1.102 90 D HN 0.180 nan 8.370 nan 0.000 0.534 91 P HA -0.093 nan 4.420 nan 0.000 0.217 91 P C 1.147 178.311 177.300 -0.227 0.000 1.150 91 P CA 0.746 63.634 63.100 -0.354 0.000 0.832 91 P CB 0.591 32.123 31.700 -0.281 0.000 0.787 92 E N -0.646 119.462 120.200 -0.154 0.000 2.153 92 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 92 E C 2.039 178.545 176.600 -0.157 0.000 0.988 92 E CA 0.993 57.317 56.400 -0.127 0.000 0.811 92 E CB -0.594 29.054 29.700 -0.087 0.000 0.746 92 E HN 0.364 nan 8.360 nan 0.000 0.466 93 I N 0.509 120.976 120.570 -0.172 0.000 2.480 93 I HA -0.120 4.049 4.170 -0.001 0.000 0.251 93 I C 2.391 178.373 176.117 -0.224 0.000 1.124 93 I CA 0.664 61.806 61.300 -0.263 0.000 1.444 93 I CB -0.257 37.469 38.000 -0.457 0.000 1.098 93 I HN -0.037 nan 8.210 nan 0.000 0.428 94 A N 2.126 124.822 122.820 -0.207 0.000 1.933 94 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 94 A C 2.269 179.631 177.584 -0.370 0.000 1.175 94 A CA 1.870 53.585 52.037 -0.536 0.000 0.628 94 A CB -0.619 17.766 19.000 -1.025 0.000 0.814 94 A HN 0.539 nan 8.150 nan 0.000 0.444 95 K N -0.084 120.153 120.400 -0.272 0.000 2.442 95 K HA -0.121 4.198 4.320 -0.001 0.000 0.199 95 K C 0.891 177.393 176.600 -0.164 0.000 1.044 95 K CA 1.741 57.907 56.287 -0.201 0.000 0.941 95 K CB -0.635 31.773 32.500 -0.154 0.000 0.759 95 K HN 0.489 nan 8.250 nan 0.000 0.472 96 T N -1.864 112.592 114.554 -0.163 0.000 3.132 96 T HA 0.256 4.606 4.350 -0.001 0.000 0.274 96 T C -0.070 174.564 174.700 -0.110 0.000 1.011 96 T CA -0.823 61.203 62.100 -0.123 0.000 0.899 96 T CB 0.264 69.069 68.868 -0.105 0.000 1.089 96 T HN -0.058 nan 8.240 nan 0.000 0.543 97 K N 2.167 122.489 120.400 -0.130 0.000 2.156 97 K HA 0.692 5.011 4.320 -0.001 0.000 0.254 97 K C 0.045 176.575 176.600 -0.116 0.000 0.950 97 K CA -0.775 55.466 56.287 -0.077 0.000 0.849 97 K CB 2.297 34.790 32.500 -0.012 0.000 1.100 97 K HN 0.464 nan 8.250 nan 0.000 0.434 98 I N -2.301 118.205 120.570 -0.107 0.000 3.206 98 I HA 0.640 4.809 4.170 -0.001 0.000 0.313 98 I C -0.605 175.389 176.117 -0.206 0.000 1.103 98 I CA -1.454 59.708 61.300 -0.230 0.000 0.985 98 I CB 2.024 39.824 38.000 -0.332 0.000 1.240 98 I HN 0.029 nan 8.210 nan 0.000 0.464 99 V N 1.906 121.629 119.914 -0.318 0.000 2.577 99 V HA 0.424 4.544 4.120 -0.001 0.000 0.303 99 V C -1.299 174.638 176.094 -0.261 0.000 1.042 99 V CA -0.439 61.752 62.300 -0.181 0.000 0.872 99 V CB 1.460 33.242 31.823 -0.069 0.000 0.998 99 V HN 0.544 nan 8.190 nan 0.000 0.423 100 Y N 3.142 123.446 120.300 0.008 0.000 2.387 100 Y HA 0.603 5.151 4.550 -0.004 0.000 0.336 100 Y C -0.092 175.839 175.900 0.052 0.000 1.067 100 Y CA -0.689 57.440 58.100 0.049 0.000 1.114 100 Y CB 1.553 40.051 38.460 0.064 0.000 1.208 100 Y HN 0.541 nan 8.280 nan 0.000 0.458 101 F N 3.002 123.076 119.950 0.206 0.000 2.412 101 F HA 0.208 4.734 4.527 -0.002 0.000 0.348 101 F C 0.837 176.718 175.800 0.134 0.000 1.102 101 F CA 0.139 58.222 58.000 0.138 0.000 1.196 101 F CB 0.924 39.984 39.000 0.099 0.000 1.144 101 F HN 0.602 nan 8.300 nan 0.000 0.541 102 M N 0.981 120.798 119.600 0.362 0.000 2.925 102 M HA 0.123 4.602 4.480 -0.001 0.000 0.249 102 M C 0.043 176.464 176.300 0.202 0.000 1.439 102 M CA 0.543 55.977 55.300 0.223 0.000 1.217 102 M CB 0.551 33.245 32.600 0.156 0.000 1.245 102 M HN 0.635 nan 8.290 nan 0.000 0.552 103 T N -1.048 113.654 114.554 0.247 0.000 2.843 103 T HA 0.721 5.070 4.350 -0.001 0.000 0.302 103 T C -0.924 173.899 174.700 0.204 0.000 1.232 103 T CA -0.815 61.386 62.100 0.169 0.000 1.009 103 T CB 2.268 71.202 68.868 0.111 0.000 1.254 103 T HN 0.091 nan 8.240 nan 0.000 0.504 104 I N 1.106 121.735 120.570 0.098 0.000 2.607 104 I HA 0.525 4.694 4.170 -0.001 0.000 0.290 104 I C -1.233 174.912 176.117 0.046 0.000 1.129 104 I CA -0.722 60.625 61.300 0.078 0.000 1.042 104 I CB 2.177 40.153 38.000 -0.039 0.000 1.242 104 I HN 0.717 nan 8.210 nan 0.000 0.421 105 D N 5.008 125.437 120.400 0.049 0.000 2.602 105 D HA 0.252 4.891 4.640 -0.001 0.000 0.236 105 D C -0.789 175.517 176.300 0.010 0.000 1.209 105 D CA -0.707 53.309 54.000 0.028 0.000 0.831 105 D CB 2.453 43.273 40.800 0.033 0.000 1.478 105 D HN 0.405 nan 8.370 nan 0.000 0.438 106 K N 0.040 120.440 120.400 -0.001 0.000 3.177 106 K HA -0.181 4.138 4.320 -0.001 0.000 0.266 106 K C 0.023 176.590 176.600 -0.055 0.000 0.937 106 K CA 0.227 56.504 56.287 -0.018 0.000 0.702 106 K CB -1.395 31.101 32.500 -0.006 0.000 1.365 106 K HN 0.310 nan 8.250 nan 0.000 0.466 107 V N -1.238 118.622 119.914 -0.089 0.000 2.481 107 V HA 0.578 4.697 4.120 -0.001 0.000 0.286 107 V C -0.045 175.875 176.094 -0.290 0.000 1.042 107 V CA -0.403 61.766 62.300 -0.217 0.000 0.928 107 V CB 1.750 33.424 31.823 -0.249 0.000 0.986 107 V HN 0.337 nan 8.190 nan 0.000 0.462 108 K N 4.851 125.013 120.400 -0.397 0.000 2.535 108 K HA 0.561 4.880 4.320 -0.001 0.000 0.250 108 K C -1.853 174.516 176.600 -0.386 0.000 0.948 108 K CA -0.612 55.508 56.287 -0.278 0.000 0.796 108 K CB 1.707 34.147 32.500 -0.101 0.000 1.216 108 K HN 0.697 nan 8.250 nan 0.000 0.432 109 F N 3.523 123.508 119.950 0.058 0.000 2.415 109 F HA 0.454 4.980 4.527 -0.001 0.000 0.348 109 F C 1.324 177.161 175.800 0.062 0.000 1.119 109 F CA -0.570 57.472 58.000 0.070 0.000 1.069 109 F CB 1.602 40.651 39.000 0.082 0.000 1.124 109 F HN 0.507 nan 8.300 nan 0.000 0.472 110 R N 2.076 122.696 120.500 0.202 0.000 2.164 110 R HA 0.416 4.756 4.340 -0.001 0.000 0.198 110 R C -0.226 176.152 176.300 0.131 0.000 1.028 110 R CA 0.338 56.517 56.100 0.132 0.000 1.083 110 R CB 0.550 30.897 30.300 0.079 0.000 1.026 110 R HN 0.464 nan 8.270 nan 0.000 0.514 111 I N 2.829 123.487 120.570 0.146 0.000 2.545 111 I HA 0.319 4.489 4.170 -0.001 0.000 0.292 111 I C -2.346 173.865 176.117 0.156 0.000 1.040 111 I CA -2.666 58.709 61.300 0.125 0.000 1.068 111 I CB 2.376 40.431 38.000 0.093 0.000 1.251 111 I HN -0.109 nan 8.210 nan 0.000 0.424 112 P HA 0.182 nan 4.420 nan 0.000 0.275 112 P C -0.787 176.613 177.300 0.167 0.000 1.227 112 P CA -0.203 62.993 63.100 0.160 0.000 0.781 112 P CB 1.431 33.217 31.700 0.143 0.000 0.906 113 V N 3.185 123.230 119.914 0.217 0.000 2.427 113 V HA 0.490 4.609 4.120 -0.001 0.000 0.286 113 V C 0.879 177.127 176.094 0.256 0.000 1.034 113 V CA -0.008 62.421 62.300 0.214 0.000 0.893 113 V CB 1.301 33.277 31.823 0.255 0.000 0.982 113 V HN 0.891 nan 8.190 nan 0.000 0.452 114 T N 3.078 117.734 114.554 0.169 0.000 2.865 114 T HA 0.623 4.972 4.350 -0.001 0.000 0.294 114 T C -3.133 171.599 174.700 0.053 0.000 1.119 114 T CA -2.578 59.604 62.100 0.136 0.000 1.007 114 T CB 2.076 70.989 68.868 0.075 0.000 1.225 114 T HN 0.321 nan 8.240 nan 0.000 0.515 115 P HA 0.296 nan 4.420 nan 0.000 0.262 115 P C 1.071 178.359 177.300 -0.020 0.000 1.182 115 P CA 1.684 64.738 63.100 -0.077 0.000 0.761 115 P CB 0.105 31.708 31.700 -0.162 0.000 0.795 116 G N 1.726 110.527 108.800 0.001 0.000 2.194 116 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.236 116 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.236 116 G C -0.095 174.797 174.900 -0.014 0.000 0.987 116 G CA -0.375 44.722 45.100 -0.004 0.000 0.635 116 G HN 0.487 nan 8.290 nan 0.000 0.520 117 D N -0.053 120.338 120.400 -0.015 0.000 2.264 117 D HA 0.527 5.167 4.640 -0.001 0.000 0.249 117 D C 0.604 176.868 176.300 -0.060 0.000 1.070 117 D CA -0.280 53.701 54.000 -0.032 0.000 0.912 117 D CB 0.991 41.780 40.800 -0.017 0.000 1.193 117 D HN 0.332 nan 8.370 nan 0.000 0.427 118 R N 2.426 122.876 120.500 -0.084 0.000 2.278 118 R HA 0.262 4.602 4.340 -0.001 0.000 0.322 118 R C -0.953 175.265 176.300 -0.137 0.000 1.058 118 R CA -0.786 55.242 56.100 -0.120 0.000 0.991 118 R CB 0.055 30.233 30.300 -0.204 0.000 1.140 118 R HN 0.190 nan 8.270 nan 0.000 0.518 119 L N 4.075 125.200 121.223 -0.164 0.000 2.433 119 L HA 0.177 4.516 4.340 -0.001 0.000 0.284 119 L C -0.222 176.411 176.870 -0.394 0.000 1.120 119 L CA 0.566 55.252 54.840 -0.256 0.000 0.879 119 L CB 0.649 42.512 42.059 -0.327 0.000 1.232 119 L HN 0.588 nan 8.230 nan 0.000 0.454 120 E N 4.324 124.391 120.200 -0.221 0.000 2.167 120 E HA 0.184 4.534 4.350 -0.001 0.000 0.284 120 E C -1.343 175.255 176.600 -0.003 0.000 1.016 120 E CA -0.511 55.825 56.400 -0.108 0.000 0.817 120 E CB 0.516 30.255 29.700 0.065 0.000 1.080 120 E HN 0.556 nan 8.360 nan 0.000 0.397 121 Y N 3.057 123.459 120.300 0.170 0.000 2.320 121 Y HA 0.257 4.806 4.550 -0.001 0.000 0.334 121 Y C 0.202 176.171 175.900 0.116 0.000 1.055 121 Y CA -0.729 57.464 58.100 0.155 0.000 1.143 121 Y CB 1.106 39.605 38.460 0.066 0.000 1.193 121 Y HN 0.431 nan 8.280 nan 0.000 0.477 122 H N 4.925 124.112 119.070 0.196 0.000 2.860 122 H HA 0.338 4.894 4.556 -0.001 0.000 0.312 122 H C -1.176 174.216 175.328 0.107 0.000 0.995 122 H CA -0.691 55.429 56.048 0.121 0.000 1.311 122 H CB 1.322 31.134 29.762 0.084 0.000 1.478 122 H HN 0.363 nan 8.280 nan 0.000 0.508 123 L N 2.756 124.075 121.223 0.161 0.000 2.362 123 L HA 0.418 4.758 4.340 -0.001 0.000 0.271 123 L C 0.219 177.156 176.870 0.111 0.000 1.002 123 L CA -0.463 54.451 54.840 0.123 0.000 0.818 123 L CB 2.209 44.317 42.059 0.083 0.000 1.298 123 L HN 0.624 nan 8.230 nan 0.000 0.420 124 E N 1.136 121.403 120.200 0.113 0.000 2.266 124 E HA 0.437 4.787 4.350 -0.001 0.000 0.268 124 E C -1.099 175.577 176.600 0.128 0.000 0.879 124 E CA -0.837 55.630 56.400 0.112 0.000 0.762 124 E CB 3.209 32.968 29.700 0.099 0.000 1.199 124 E HN 0.207 nan 8.360 nan 0.000 0.422 125 V N 4.688 124.693 119.914 0.152 0.000 2.439 125 V HA 0.013 4.132 4.120 -0.001 0.000 0.271 125 V C 1.152 177.326 176.094 0.134 0.000 1.040 125 V CA 0.387 62.802 62.300 0.191 0.000 1.002 125 V CB 0.218 32.194 31.823 0.255 0.000 1.000 125 V HN 0.693 nan 8.190 nan 0.000 0.477 126 L N 3.487 124.777 121.223 0.112 0.000 2.249 126 L HA 0.290 4.629 4.340 -0.001 0.000 0.207 126 L C 0.964 177.853 176.870 0.032 0.000 1.090 126 L CA 0.756 55.635 54.840 0.066 0.000 0.802 126 L CB -0.003 42.091 42.059 0.058 0.000 0.947 126 L HN 0.622 nan 8.230 nan 0.000 0.453 127 K N -0.144 120.273 120.400 0.028 0.000 2.600 127 K HA 0.298 4.617 4.320 -0.001 0.000 0.262 127 K C -1.763 174.770 176.600 -0.112 0.000 0.935 127 K CA -0.600 55.645 56.287 -0.070 0.000 0.866 127 K CB 1.435 33.890 32.500 -0.075 0.000 1.354 127 K HN 0.181 nan 8.250 nan 0.000 0.419 128 H N 0.875 119.717 119.070 -0.380 0.000 2.974 128 H HA 0.568 5.124 4.556 -0.001 0.000 0.366 128 H C -1.826 173.152 175.328 -0.584 0.000 1.155 128 H CA -0.920 54.701 56.048 -0.711 0.000 1.186 128 H CB 2.010 30.826 29.762 -1.578 0.000 1.799 128 H HN 0.478 nan 8.280 nan 0.000 0.541 129 K N 3.386 123.506 120.400 -0.466 0.000 2.652 129 K HA 0.441 4.761 4.320 -0.001 0.000 0.249 129 K C 0.410 176.902 176.600 -0.179 0.000 0.986 129 K CA 0.257 56.355 56.287 -0.315 0.000 0.867 129 K CB 1.087 33.452 32.500 -0.225 0.000 1.201 129 K HN 1.178 nan 8.250 nan 0.000 0.450 130 G N 3.621 112.346 108.800 -0.124 0.000 2.565 130 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.295 130 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.295 130 G C 0.614 175.562 174.900 0.079 0.000 1.165 130 G CA 0.436 45.517 45.100 -0.030 0.000 0.977 130 G HN 0.512 nan 8.290 nan 0.000 0.546 131 M N 0.629 120.309 119.600 0.133 0.000 2.541 131 M HA 0.339 4.818 4.480 -0.001 0.000 0.252 131 M C 1.428 177.946 176.300 0.365 0.000 1.125 131 M CA 0.619 56.080 55.300 0.268 0.000 1.091 131 M CB -0.407 32.318 32.600 0.208 0.000 1.420 131 M HN 0.349 nan 8.290 nan 0.000 0.486 132 I N 0.510 121.194 120.570 0.191 0.000 2.322 132 I HA 0.049 4.219 4.170 -0.001 0.000 0.292 132 I C -1.079 175.101 176.117 0.106 0.000 1.060 132 I CA -0.246 61.153 61.300 0.166 0.000 1.309 132 I CB 0.171 38.206 38.000 0.059 0.000 1.415 132 I HN 0.111 nan 8.210 nan 0.000 0.492 133 W N 5.222 126.549 121.300 0.046 0.000 2.587 133 W HA 0.462 5.121 4.660 -0.001 0.000 0.324 133 W C -0.026 176.519 176.519 0.043 0.000 1.040 133 W CA -0.608 56.771 57.345 0.057 0.000 1.222 133 W CB 1.230 30.701 29.460 0.019 0.000 1.381 133 W HN 0.360 nan 8.180 nan 0.000 0.483 134 Q N 3.438 123.368 119.800 0.217 0.000 2.381 134 Q HA 0.560 4.899 4.340 -0.001 0.000 0.263 134 Q C -0.951 175.145 176.000 0.161 0.000 1.030 134 Q CA -0.511 55.382 55.803 0.151 0.000 0.772 134 Q CB 1.158 29.946 28.738 0.083 0.000 1.232 134 Q HN 0.474 nan 8.270 nan 0.000 0.476 135 V N 0.498 120.505 119.914 0.154 0.000 2.994 135 V HA 1.070 5.190 4.120 -0.001 0.000 0.318 135 V C -0.035 176.122 176.094 0.105 0.000 1.085 135 V CA -0.294 62.088 62.300 0.137 0.000 0.998 135 V CB 1.719 33.620 31.823 0.129 0.000 1.063 135 V HN 0.723 nan 8.190 nan 0.000 0.447 136 G N -0.869 107.989 108.800 0.096 0.000 2.718 136 G HA2 0.889 4.848 3.960 -0.001 0.000 0.295 136 G HA3 0.889 4.848 3.960 -0.001 0.000 0.295 136 G C -0.469 174.483 174.900 0.086 0.000 1.421 136 G CA 0.008 45.157 45.100 0.081 0.000 0.902 136 G HN 1.731 nan 8.290 nan 0.000 0.501 137 G N -0.944 107.904 108.800 0.080 0.000 2.399 137 G HA2 0.778 4.737 3.960 -0.001 0.000 0.256 137 G HA3 0.778 4.737 3.960 -0.001 0.000 0.256 137 G C -0.425 174.525 174.900 0.083 0.000 1.236 137 G CA 1.045 46.202 45.100 0.096 0.000 0.914 137 G HN 1.833 nan 8.290 nan 0.000 0.482 138 T N -2.528 112.095 114.554 0.114 0.000 2.865 138 T HA 0.882 5.231 4.350 -0.001 0.000 0.294 138 T C -0.543 174.260 174.700 0.171 0.000 1.119 138 T CA 0.190 62.343 62.100 0.088 0.000 1.007 138 T CB 1.711 70.583 68.868 0.006 0.000 1.225 138 T HN 2.180 nan 8.240 nan 0.000 0.515 139 A N 0.876 123.786 122.820 0.150 0.000 2.343 139 A HA 0.775 5.094 4.320 -0.001 0.000 0.316 139 A C -0.597 177.036 177.584 0.082 0.000 1.104 139 A CA -0.771 51.383 52.037 0.195 0.000 0.768 139 A CB 1.268 20.424 19.000 0.261 0.000 1.213 139 A HN 0.813 nan 8.150 nan 0.000 0.456 140 Q N 0.329 120.155 119.800 0.043 0.000 2.423 140 Q HA 0.695 5.034 4.340 -0.001 0.000 0.278 140 Q C -1.502 174.488 176.000 -0.017 0.000 1.097 140 Q CA -0.907 54.890 55.803 -0.010 0.000 0.809 140 Q CB 3.024 31.711 28.738 -0.086 0.000 1.391 140 Q HN 0.484 nan 8.270 nan 0.000 0.428 141 V N 1.941 121.844 119.914 -0.017 0.000 2.524 141 V HA 0.171 4.290 4.120 -0.001 0.000 0.297 141 V C -0.619 175.458 176.094 -0.028 0.000 1.035 141 V CA -0.496 61.788 62.300 -0.027 0.000 0.867 141 V CB 1.619 33.438 31.823 -0.008 0.000 1.004 141 V HN 0.937 nan 8.190 nan 0.000 0.426 142 D N 4.310 124.685 120.400 -0.042 0.000 2.699 142 D HA -0.164 4.475 4.640 -0.001 0.000 0.239 142 D C 1.295 177.577 176.300 -0.030 0.000 1.136 142 D CA 2.071 56.049 54.000 -0.037 0.000 0.668 142 D CB -1.048 39.735 40.800 -0.028 0.000 1.060 142 D HN 1.594 nan 8.370 nan 0.000 0.429 143 G N -0.412 108.368 108.800 -0.033 0.000 2.189 143 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.267 143 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.267 143 G C 0.413 175.287 174.900 -0.043 0.000 0.975 143 G CA 0.911 45.989 45.100 -0.036 0.000 0.644 143 G HN 0.618 nan 8.290 nan 0.000 0.537 144 K N -0.019 120.362 120.400 -0.033 0.000 2.164 144 K HA 0.591 4.910 4.320 -0.001 0.000 0.258 144 K C 0.105 176.691 176.600 -0.024 0.000 0.951 144 K CA -0.903 55.370 56.287 -0.024 0.000 0.844 144 K CB 2.624 35.120 32.500 -0.006 0.000 1.099 144 K HN -0.014 nan 8.250 nan 0.000 0.435 145 V N 3.768 123.668 119.914 -0.022 0.000 2.439 145 V HA -0.025 4.094 4.120 -0.001 0.000 0.271 145 V C 1.111 177.220 176.094 0.026 0.000 1.040 145 V CA 0.028 62.321 62.300 -0.013 0.000 1.002 145 V CB 0.841 32.651 31.823 -0.021 0.000 1.000 145 V HN 0.738 nan 8.190 nan 0.000 0.477 146 V N 2.265 122.211 119.914 0.053 0.000 3.644 146 V HA 0.759 4.879 4.120 -0.001 0.000 0.267 146 V C 0.587 176.763 176.094 0.138 0.000 1.277 146 V CA 0.714 63.077 62.300 0.104 0.000 1.096 146 V CB 0.026 31.925 31.823 0.126 0.000 0.828 146 V HN 0.922 nan 8.190 nan 0.000 0.446 147 A N -0.160 122.710 122.820 0.083 0.000 2.605 147 A HA 0.771 5.090 4.320 -0.001 0.000 0.294 147 A C -1.188 176.377 177.584 -0.031 0.000 1.062 147 A CA -0.679 51.364 52.037 0.010 0.000 0.682 147 A CB 1.334 20.387 19.000 0.088 0.000 1.278 147 A HN 0.415 nan 8.150 nan 0.000 0.410 148 E N -0.143 119.985 120.200 -0.120 0.000 2.288 148 E HA 0.757 5.107 4.350 -0.001 0.000 0.268 148 E C -0.560 175.976 176.600 -0.107 0.000 0.885 148 E CA -0.778 55.578 56.400 -0.074 0.000 0.767 148 E CB 2.471 32.132 29.700 -0.065 0.000 1.220 148 E HN 1.374 nan 8.360 nan 0.000 0.427 149 A N 2.186 124.987 122.820 -0.032 0.000 2.594 149 A HA 0.501 4.820 4.320 -0.001 0.000 0.296 149 A C -1.586 176.018 177.584 0.035 0.000 1.061 149 A CA -0.685 51.342 52.037 -0.016 0.000 0.689 149 A CB 1.827 20.829 19.000 0.003 0.000 1.280 149 A HN 0.629 nan 8.150 nan 0.000 0.406 150 E N 0.830 121.058 120.200 0.046 0.000 2.234 150 E HA 0.695 5.044 4.350 -0.001 0.000 0.266 150 E C -1.546 175.120 176.600 0.109 0.000 0.877 150 E CA -0.661 55.781 56.400 0.070 0.000 0.758 150 E CB 1.513 31.243 29.700 0.051 0.000 1.170 150 E HN 1.034 nan 8.360 nan 0.000 0.415 151 L N 1.120 122.424 121.223 0.135 0.000 2.540 151 L HA 0.672 5.011 4.340 -0.001 0.000 0.256 151 L C -1.555 175.411 176.870 0.159 0.000 1.001 151 L CA -0.900 54.061 54.840 0.201 0.000 0.843 151 L CB 1.932 44.183 42.059 0.321 0.000 1.436 151 L HN 0.375 nan 8.230 nan 0.000 0.410 152 K N 1.331 121.840 120.400 0.181 0.000 2.463 152 K HA 0.913 5.232 4.320 -0.001 0.000 0.255 152 K C -1.433 175.239 176.600 0.121 0.000 0.942 152 K CA -0.364 56.008 56.287 0.142 0.000 0.814 152 K CB 1.920 34.497 32.500 0.128 0.000 1.122 152 K HN 1.064 nan 8.250 nan 0.000 0.425 153 A N 4.025 126.890 122.820 0.075 0.000 2.423 153 A HA 0.739 5.058 4.320 -0.001 0.000 0.304 153 A C -1.302 176.357 177.584 0.125 0.000 1.104 153 A CA -0.922 51.124 52.037 0.014 0.000 0.757 153 A CB 1.527 20.417 19.000 -0.184 0.000 1.313 153 A HN 0.818 nan 8.150 nan 0.000 0.423 154 M N 2.170 121.859 119.600 0.148 0.000 2.321 154 M HA 0.630 5.110 4.480 -0.001 0.000 0.315 154 M C -1.788 174.637 176.300 0.209 0.000 1.052 154 M CA -0.456 54.964 55.300 0.200 0.000 0.936 154 M CB 0.921 33.637 32.600 0.194 0.000 1.639 154 M HN 0.599 nan 8.290 nan 0.000 0.433 155 I N 4.400 125.097 120.570 0.211 0.000 2.395 155 I HA 0.627 4.796 4.170 -0.001 0.000 0.289 155 I C -0.170 176.091 176.117 0.241 0.000 1.023 155 I CA -0.359 61.065 61.300 0.206 0.000 1.350 155 I CB 1.425 39.573 38.000 0.248 0.000 1.409 155 I HN 0.864 nan 8.210 nan 0.000 0.507 156 A N 5.074 128.025 122.820 0.218 0.000 2.486 156 A HA 0.534 4.853 4.320 -0.001 0.000 0.300 156 A C -0.805 176.866 177.584 0.145 0.000 1.048 156 A CA -0.648 51.520 52.037 0.219 0.000 0.696 156 A CB 1.556 20.748 19.000 0.321 0.000 1.278 156 A HN 0.635 nan 8.150 nan 0.000 0.405 157 E N 1.329 121.600 120.200 0.118 0.000 2.376 157 E HA 0.258 4.608 4.350 -0.001 0.000 0.266 157 E C -0.039 176.593 176.600 0.053 0.000 1.009 157 E CA 0.180 56.613 56.400 0.054 0.000 0.902 157 E CB 0.248 29.974 29.700 0.043 0.000 0.972 157 E HN 0.459 nan 8.360 nan 0.000 0.439 158 R N 3.956 124.463 120.500 0.012 0.000 2.489 158 R HA 0.164 4.504 4.340 -0.001 0.000 0.287 158 R C 0.250 176.561 176.300 0.018 0.000 1.053 158 R CA 0.237 56.344 56.100 0.012 0.000 1.036 158 R CB 0.286 30.569 30.300 -0.029 0.000 0.966 158 R HN 0.679 nan 8.270 nan 0.000 0.432 159 E N 0.000 120.221 120.200 0.034 0.000 2.725 159 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 159 E CA 0.000 56.414 56.400 0.024 0.000 0.976 159 E CB 0.000 29.718 29.700 0.029 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440