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 1k2a_1_A DATA FIRST_RESID -2 DATA SEQUENCE HVXKPPQFTW AQWFETQHIN MTSQQcTNAM QVINNYQRRc KNQNTFLLTT DATA SEQUENCE FANVVNVcGN PNMTcPSNKT RKNcHHSGSQ VPLIHcNLTT PSPQNISNcR DATA SEQUENCE YAQTPANMFY IVAcDNRDQR RDPPQYPVVP VHLDRII 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.575 175.328 0.411 0.000 0.993 -2 H CA 0.000 56.219 56.048 0.285 0.000 1.023 -2 H CB 0.000 29.979 29.762 0.362 0.000 1.292 2 P HA 0.152 nan 4.420 nan 0.000 0.272 2 P C -2.057 174.963 177.300 -0.467 0.000 1.223 2 P CA -1.366 61.450 63.100 -0.474 0.000 0.784 2 P CB 0.177 31.633 31.700 -0.407 0.000 0.923 3 P HA -0.136 nan 4.420 nan 0.000 0.225 3 P C 1.073 178.169 177.300 -0.341 0.000 1.156 3 P CA 1.221 64.135 63.100 -0.310 0.000 0.787 3 P CB 0.019 31.589 31.700 -0.216 0.000 0.802 4 Q N -0.195 119.311 119.800 -0.491 0.000 2.472 4 Q HA -0.007 4.372 4.340 0.064 0.000 0.208 4 Q C 0.059 175.746 176.000 -0.521 0.000 0.958 4 Q CA 0.475 55.957 55.803 -0.536 0.000 0.932 4 Q CB -0.726 27.601 28.738 -0.684 0.000 1.007 4 Q HN 0.280 nan 8.270 nan 0.000 0.508 5 F N 1.935 121.746 119.950 -0.233 0.000 2.450 5 F HA 0.320 4.889 4.527 0.070 0.000 0.332 5 F C 1.015 176.684 175.800 -0.217 0.000 1.093 5 F CA -1.133 56.754 58.000 -0.188 0.000 1.003 5 F CB 1.450 40.362 39.000 -0.148 0.000 1.151 5 F HN -0.140 nan 8.300 nan 0.000 0.474 6 T N -2.211 112.398 114.554 0.092 0.000 2.788 6 T HA 0.048 4.437 4.350 0.064 0.000 0.287 6 T C 0.768 175.508 174.700 0.066 0.000 1.007 6 T CA -0.489 61.624 62.100 0.022 0.000 1.005 6 T CB 0.741 69.680 68.868 0.117 0.000 1.012 6 T HN 0.677 nan 8.240 nan 0.000 0.530 7 W N 0.486 121.910 121.300 0.206 0.000 2.338 7 W HA 0.047 4.744 4.660 0.061 0.000 0.304 7 W C 2.895 179.596 176.519 0.304 0.000 1.212 7 W CA 0.852 58.357 57.345 0.266 0.000 1.264 7 W CB -0.684 28.900 29.460 0.208 0.000 1.142 7 W HN 0.904 nan 8.180 nan 0.000 0.512 8 A N 0.056 123.144 122.820 0.446 0.000 1.902 8 A HA -0.255 4.103 4.320 0.064 0.000 0.217 8 A C 1.850 179.648 177.584 0.358 0.000 1.181 8 A CA 1.758 54.039 52.037 0.408 0.000 0.623 8 A CB -0.823 18.390 19.000 0.356 0.000 0.818 8 A HN 0.426 nan 8.150 nan 0.000 0.443 9 Q N -1.627 118.301 119.800 0.213 0.000 2.124 9 Q HA -0.183 4.196 4.340 0.064 0.000 0.202 9 Q C 2.038 178.038 176.000 0.000 0.000 0.977 9 Q CA 1.451 57.280 55.803 0.043 0.000 0.850 9 Q CB -0.257 28.513 28.738 0.053 0.000 0.901 9 Q HN 0.915 nan 8.270 nan 0.000 0.429 10 W N 0.320 121.579 121.300 -0.068 0.000 2.388 10 W HA -0.203 4.496 4.660 0.065 0.000 0.294 10 W C 1.713 178.227 176.519 -0.009 0.000 1.212 10 W CA 0.633 57.905 57.345 -0.120 0.000 1.271 10 W CB -0.138 29.323 29.460 0.002 0.000 1.126 10 W HN 0.153 nan 8.180 nan 0.000 0.535 11 F N 1.985 121.973 119.950 0.064 0.000 2.091 11 F HA -0.280 4.279 4.527 0.053 0.000 0.299 11 F C 2.519 178.278 175.800 -0.069 0.000 1.103 11 F CA 2.731 60.746 58.000 0.026 0.000 1.228 11 F CB -0.877 38.241 39.000 0.196 0.000 0.984 11 F HN -0.087 nan 8.300 nan 0.000 0.477 12 E N -0.745 119.564 120.200 0.182 0.000 2.077 12 E HA -0.202 4.187 4.350 0.064 0.000 0.193 12 E C 2.033 178.501 176.600 -0.219 0.000 0.989 12 E CA 1.826 58.255 56.400 0.048 0.000 0.800 12 E CB -0.213 29.472 29.700 -0.025 0.000 0.746 12 E HN 0.426 nan 8.360 nan 0.000 0.452 13 T N 0.795 115.130 114.554 -0.365 0.000 2.746 13 T HA -0.144 4.245 4.350 0.064 0.000 0.267 13 T C 1.802 176.160 174.700 -0.569 0.000 1.039 13 T CA 1.295 63.127 62.100 -0.446 0.000 1.142 13 T CB -0.097 68.422 68.868 -0.582 0.000 0.866 13 T HN 0.261 nan 8.240 nan 0.000 0.444 14 Q N -0.475 118.748 119.800 -0.963 0.000 2.137 14 Q HA -0.021 4.357 4.340 0.064 0.000 0.198 14 Q C 1.622 176.868 176.000 -1.257 0.000 0.960 14 Q CA 0.896 55.954 55.803 -1.242 0.000 0.847 14 Q CB 0.142 27.844 28.738 -1.726 0.000 0.915 14 Q HN 0.626 nan 8.270 nan 0.000 0.448 15 H N -1.830 116.805 119.070 -0.725 0.000 3.170 15 H HA 0.206 4.799 4.556 0.061 0.000 0.264 15 H C 1.287 176.420 175.328 -0.325 0.000 1.113 15 H CA 0.092 55.715 56.048 -0.708 0.000 1.194 15 H CB 1.325 30.420 29.762 -1.112 0.000 1.553 15 H HN 0.115 nan 8.280 nan 0.000 0.538 16 I N 0.215 120.733 120.570 -0.086 0.000 3.673 16 I HA 0.022 4.231 4.170 0.064 0.000 0.281 16 I C 0.185 176.330 176.117 0.047 0.000 1.182 16 I CA 0.287 61.606 61.300 0.031 0.000 1.391 16 I CB -0.337 37.726 38.000 0.105 0.000 1.383 16 I HN -0.061 nan 8.210 nan 0.000 0.456 17 N N 2.865 121.569 118.700 0.007 0.000 2.968 17 N HA 0.145 4.923 4.740 0.064 0.000 0.271 17 N C -0.028 175.426 175.510 -0.094 0.000 1.174 17 N CA 0.179 53.204 53.050 -0.041 0.000 1.096 17 N CB 0.154 38.602 38.487 -0.064 0.000 1.403 17 N HN 0.262 nan 8.380 nan 0.000 0.522 18 M N 1.523 120.981 119.600 -0.238 0.000 2.264 18 M HA 0.015 4.533 4.480 0.064 0.000 0.340 18 M C 1.093 177.153 176.300 -0.401 0.000 1.420 18 M CA 0.030 54.917 55.300 -0.688 0.000 1.254 18 M CB 0.248 32.282 32.600 -0.943 0.000 1.575 18 M HN 0.353 nan 8.290 nan 0.000 0.452 19 T N 0.167 114.535 114.554 -0.310 0.000 3.072 19 T HA 0.049 4.438 4.350 0.064 0.000 0.266 19 T C 0.668 175.265 174.700 -0.171 0.000 1.127 19 T CA 0.446 62.439 62.100 -0.178 0.000 1.107 19 T CB -0.012 68.789 68.868 -0.112 0.000 0.910 19 T HN 0.540 nan 8.240 nan 0.000 0.513 20 S N -0.629 114.935 115.700 -0.227 0.000 2.546 20 S HA 0.340 4.849 4.470 0.064 0.000 0.274 20 S C 0.304 174.769 174.600 -0.224 0.000 1.121 20 S CA -0.792 57.300 58.200 -0.179 0.000 0.887 20 S CB 1.936 65.052 63.200 -0.141 0.000 1.094 20 S HN 0.267 nan 8.310 nan 0.000 0.474 21 Q N 0.943 120.647 119.800 -0.159 0.000 2.488 21 Q HA 0.045 4.423 4.340 0.064 0.000 0.211 21 Q C 0.335 176.259 176.000 -0.126 0.000 0.967 21 Q CA 0.612 56.327 55.803 -0.148 0.000 0.926 21 Q CB 0.153 28.834 28.738 -0.095 0.000 0.992 21 Q HN 0.509 nan 8.270 nan 0.000 0.506 22 Q N 0.009 119.740 119.800 -0.115 0.000 2.303 22 Q HA 0.079 4.457 4.340 0.064 0.000 0.257 22 Q C 0.369 176.311 176.000 -0.096 0.000 0.941 22 Q CA -0.300 55.457 55.803 -0.076 0.000 0.931 22 Q CB 1.293 30.004 28.738 -0.045 0.000 1.215 22 Q HN 0.276 nan 8.270 nan 0.000 0.437 23 c N 2.547 121.114 118.600 -0.054 0.000 2.413 23 c HA -0.139 4.469 4.570 0.064 0.000 0.276 23 c C 2.394 176.444 174.090 -0.067 0.000 1.248 23 c CA 1.385 57.678 56.329 -0.060 0.000 1.742 23 c CB -0.663 41.860 42.510 0.021 0.000 2.017 23 c HN 0.871 nan 8.230 nan 0.000 0.481 24 T N 0.878 115.463 114.554 0.052 0.000 2.720 24 T HA -0.192 4.197 4.350 0.064 0.000 0.268 24 T C 1.854 176.567 174.700 0.022 0.000 1.037 24 T CA 1.673 63.845 62.100 0.120 0.000 1.144 24 T CB -0.467 68.478 68.868 0.129 0.000 0.864 24 T HN 0.573 nan 8.240 nan 0.000 0.444 25 N N 1.207 119.893 118.700 -0.024 0.000 2.106 25 N HA -0.047 4.732 4.740 0.064 0.000 0.188 25 N C 2.117 177.574 175.510 -0.087 0.000 1.029 25 N CA 1.507 54.529 53.050 -0.048 0.000 0.848 25 N CB -0.302 38.152 38.487 -0.056 0.000 1.007 25 N HN 0.381 nan 8.380 nan 0.000 0.423 26 A N 1.182 123.914 122.820 -0.147 0.000 1.933 26 A HA -0.076 4.283 4.320 0.064 0.000 0.218 26 A C 2.199 179.731 177.584 -0.087 0.000 1.175 26 A CA 1.168 53.083 52.037 -0.203 0.000 0.628 26 A CB -0.374 18.344 19.000 -0.469 0.000 0.814 26 A HN 0.275 nan 8.150 nan 0.000 0.444 27 M N -0.378 119.140 119.600 -0.136 0.000 2.374 27 M HA -0.114 4.405 4.480 0.064 0.000 0.264 27 M C 2.045 178.302 176.300 -0.072 0.000 1.067 27 M CA 0.999 56.180 55.300 -0.199 0.000 1.103 27 M CB -1.352 30.806 32.600 -0.737 0.000 1.402 27 M HN 0.545 nan 8.290 nan 0.000 0.444 28 Q N -0.376 119.405 119.800 -0.033 0.000 2.152 28 Q HA -0.155 4.224 4.340 0.064 0.000 0.206 28 Q C 2.183 178.177 176.000 -0.010 0.000 0.985 28 Q CA 1.513 57.316 55.803 -0.000 0.000 0.863 28 Q CB -0.313 28.419 28.738 -0.010 0.000 0.904 28 Q HN 0.343 nan 8.270 nan 0.000 0.422 29 V N 0.520 120.427 119.914 -0.012 0.000 2.261 29 V HA -0.267 3.892 4.120 0.064 0.000 0.246 29 V C 2.043 178.206 176.094 0.115 0.000 1.047 29 V CA 1.606 63.909 62.300 0.005 0.000 1.015 29 V CB -0.442 31.407 31.823 0.043 0.000 0.642 29 V HN 0.276 nan 8.190 nan 0.000 0.446 30 I N 0.856 121.495 120.570 0.116 0.000 2.226 30 I HA -0.183 4.026 4.170 0.064 0.000 0.245 30 I C 2.178 178.451 176.117 0.261 0.000 1.100 30 I CA 1.472 62.876 61.300 0.174 0.000 1.374 30 I CB -0.968 37.001 38.000 -0.051 0.000 1.057 30 I HN 0.306 nan 8.210 nan 0.000 0.413 31 N N 0.278 119.063 118.700 0.142 0.000 2.216 31 N HA -0.165 4.614 4.740 0.064 0.000 0.183 31 N C 1.729 177.313 175.510 0.123 0.000 1.017 31 N CA 1.196 54.333 53.050 0.145 0.000 0.861 31 N CB -0.716 37.845 38.487 0.123 0.000 0.986 31 N HN 0.467 nan 8.380 nan 0.000 0.428 32 N N -0.379 118.354 118.700 0.055 0.000 2.166 32 N HA -0.145 4.633 4.740 0.064 0.000 0.186 32 N C 1.315 176.831 175.510 0.011 0.000 1.019 32 N CA 0.999 54.034 53.050 -0.025 0.000 0.856 32 N CB -0.040 38.361 38.487 -0.142 0.000 0.993 32 N HN 0.138 nan 8.380 nan 0.000 0.426 33 Y N 0.334 120.738 120.300 0.173 0.000 2.263 33 Y HA 0.058 4.646 4.550 0.063 0.000 0.292 33 Y C 2.203 178.166 175.900 0.105 0.000 1.130 33 Y CA 0.832 59.044 58.100 0.186 0.000 1.179 33 Y CB -0.132 38.567 38.460 0.399 0.000 0.998 33 Y HN 0.169 nan 8.280 nan 0.000 0.532 34 Q N 0.009 120.005 119.800 0.327 0.000 2.432 34 Q HA 0.006 4.384 4.340 0.064 0.000 0.205 34 Q C 0.240 176.315 176.000 0.124 0.000 0.945 34 Q CA 0.388 56.310 55.803 0.198 0.000 0.924 34 Q CB 0.182 29.087 28.738 0.278 0.000 1.016 34 Q HN 0.291 nan 8.270 nan 0.000 0.503 35 R N 0.354 120.922 120.500 0.114 0.000 3.531 35 R HA -0.178 4.201 4.340 0.064 0.000 0.280 35 R C -0.264 176.081 176.300 0.075 0.000 1.130 35 R CA 0.957 57.101 56.100 0.074 0.000 0.757 35 R CB -2.506 27.823 30.300 0.048 0.000 1.218 35 R HN 0.598 nan 8.270 nan 0.000 0.454 36 R N -2.791 117.768 120.500 0.098 0.000 2.712 36 R HA 0.508 4.887 4.340 0.064 0.000 0.272 36 R C -1.082 175.289 176.300 0.118 0.000 1.032 36 R CA -0.838 55.318 56.100 0.093 0.000 0.874 36 R CB 0.761 31.115 30.300 0.090 0.000 1.256 36 R HN 0.021 nan 8.270 nan 0.000 0.468 37 c N 1.958 120.626 118.600 0.113 0.000 2.373 37 c HA 0.335 4.944 4.570 0.064 0.000 0.354 37 c C 0.349 174.542 174.090 0.172 0.000 1.249 37 c CA -0.436 55.989 56.329 0.161 0.000 1.784 37 c CB -0.172 42.414 42.510 0.127 0.000 2.408 37 c HN 0.569 nan 8.230 nan 0.000 0.542 38 K N 2.698 123.226 120.400 0.215 0.000 2.382 38 K HA 0.052 4.410 4.320 0.064 0.000 0.275 38 K C 1.006 177.734 176.600 0.213 0.000 1.009 38 K CA -0.101 56.293 56.287 0.179 0.000 0.970 38 K CB 0.599 33.172 32.500 0.121 0.000 0.934 38 K HN 0.654 nan 8.250 nan 0.000 0.479 39 N N 1.959 120.742 118.700 0.138 0.000 2.216 39 N HA -0.134 4.645 4.740 0.064 0.000 0.183 39 N C 0.056 175.646 175.510 0.133 0.000 1.017 39 N CA 1.162 54.278 53.050 0.109 0.000 0.861 39 N CB 0.224 38.757 38.487 0.077 0.000 0.986 39 N HN 0.618 nan 8.380 nan 0.000 0.428 40 Q N -0.328 119.537 119.800 0.108 0.000 2.377 40 Q HA 0.571 4.950 4.340 0.064 0.000 0.279 40 Q C -1.771 174.188 176.000 -0.069 0.000 1.049 40 Q CA -0.951 54.855 55.803 0.005 0.000 0.825 40 Q CB 2.112 30.921 28.738 0.119 0.000 1.401 40 Q HN -0.109 nan 8.270 nan 0.000 0.404 41 N N 0.073 118.607 118.700 -0.277 0.000 2.431 41 N HA 0.369 5.148 4.740 0.064 0.000 0.275 41 N C -1.886 173.437 175.510 -0.312 0.000 1.091 41 N CA -0.128 52.755 53.050 -0.278 0.000 0.922 41 N CB 2.732 40.962 38.487 -0.429 0.000 1.666 41 N HN 0.619 nan 8.380 nan 0.000 0.484 42 T N 2.720 117.191 114.554 -0.138 0.000 2.794 42 T HA 0.480 4.869 4.350 0.064 0.000 0.280 42 T C -0.899 173.650 174.700 -0.253 0.000 0.987 42 T CA -0.083 61.993 62.100 -0.040 0.000 0.993 42 T CB 0.082 68.977 68.868 0.045 0.000 0.939 42 T HN 0.251 nan 8.240 nan 0.000 0.449 43 F N 2.695 122.621 119.950 -0.039 0.000 2.415 43 F HA 0.459 5.021 4.527 0.060 0.000 0.348 43 F C 0.262 176.003 175.800 -0.099 0.000 1.119 43 F CA -1.115 56.828 58.000 -0.095 0.000 1.069 43 F CB 0.805 39.734 39.000 -0.117 0.000 1.124 43 F HN 0.237 nan 8.300 nan 0.000 0.472 44 L N 4.880 126.106 121.223 0.005 0.000 2.290 44 L HA 0.281 4.660 4.340 0.064 0.000 0.284 44 L C -0.006 176.862 176.870 -0.004 0.000 1.078 44 L CA -0.449 54.352 54.840 -0.066 0.000 0.815 44 L CB 0.775 42.684 42.059 -0.250 0.000 1.162 44 L HN 0.552 nan 8.230 nan 0.000 0.435 45 L N 3.831 125.058 121.223 0.007 0.000 2.480 45 L HA 0.245 4.624 4.340 0.064 0.000 0.243 45 L C 0.295 177.175 176.870 0.016 0.000 1.315 45 L CA 0.211 55.056 54.840 0.009 0.000 1.231 45 L CB -0.316 41.745 42.059 0.003 0.000 1.444 45 L HN 0.654 nan 8.230 nan 0.000 0.409 46 T N -0.670 113.895 114.554 0.019 0.000 2.812 46 T HA 0.487 4.875 4.350 0.064 0.000 0.294 46 T C -0.182 174.549 174.700 0.053 0.000 1.159 46 T CA -0.354 61.770 62.100 0.040 0.000 1.008 46 T CB 1.928 70.830 68.868 0.057 0.000 1.289 46 T HN 0.402 nan 8.240 nan 0.000 0.514 47 T N 0.106 114.701 114.554 0.067 0.000 2.918 47 T HA 0.433 4.822 4.350 0.064 0.000 0.283 47 T C 1.060 175.833 174.700 0.122 0.000 1.001 47 T CA -0.602 61.557 62.100 0.099 0.000 1.041 47 T CB 0.740 69.665 68.868 0.095 0.000 1.028 47 T HN 0.482 nan 8.240 nan 0.000 0.511 48 F N 1.884 121.845 119.950 0.019 0.000 2.126 48 F HA 0.009 4.566 4.527 0.050 0.000 0.299 48 F C 2.578 178.317 175.800 -0.102 0.000 1.096 48 F CA 1.936 59.928 58.000 -0.013 0.000 1.255 48 F CB -0.888 38.106 39.000 -0.009 0.000 0.997 48 F HN 0.785 nan 8.300 nan 0.000 0.479 49 A N 0.365 123.225 122.820 0.066 0.000 1.908 49 A HA -0.254 4.105 4.320 0.064 0.000 0.218 49 A C 2.041 179.572 177.584 -0.089 0.000 1.181 49 A CA 2.068 54.093 52.037 -0.021 0.000 0.627 49 A CB -0.937 18.160 19.000 0.162 0.000 0.818 49 A HN 0.510 nan 8.150 nan 0.000 0.445 50 N N 0.063 118.745 118.700 -0.031 0.000 2.142 50 N HA -0.108 4.671 4.740 0.064 0.000 0.186 50 N C 1.655 177.139 175.510 -0.043 0.000 1.023 50 N CA 1.602 54.647 53.050 -0.008 0.000 0.852 50 N CB -0.615 37.899 38.487 0.046 0.000 0.998 50 N HN 0.285 nan 8.380 nan 0.000 0.424 51 V N 0.605 120.456 119.914 -0.105 0.000 2.358 51 V HA -0.143 4.016 4.120 0.064 0.000 0.246 51 V C 2.419 178.330 176.094 -0.304 0.000 1.047 51 V CA 1.008 63.229 62.300 -0.132 0.000 1.035 51 V CB -0.608 31.098 31.823 -0.195 0.000 0.658 51 V HN 0.051 nan 8.190 nan 0.000 0.452 52 V N 0.880 120.488 119.914 -0.510 0.000 2.282 52 V HA -0.353 3.806 4.120 0.064 0.000 0.249 52 V C 2.372 178.311 176.094 -0.258 0.000 1.057 52 V CA 2.598 64.612 62.300 -0.477 0.000 1.032 52 V CB -0.939 30.490 31.823 -0.656 0.000 0.645 52 V HN 0.700 nan 8.190 nan 0.000 0.447 53 N N 0.040 118.641 118.700 -0.165 0.000 2.188 53 N HA -0.140 4.639 4.740 0.064 0.000 0.184 53 N C 1.797 177.245 175.510 -0.105 0.000 1.018 53 N CA 1.486 54.479 53.050 -0.095 0.000 0.858 53 N CB 0.059 38.521 38.487 -0.041 0.000 0.989 53 N HN 0.362 nan 8.380 nan 0.000 0.426 54 V N 1.071 120.926 119.914 -0.098 0.000 2.469 54 V HA -0.265 3.894 4.120 0.064 0.000 0.251 54 V C 2.462 178.455 176.094 -0.168 0.000 1.064 54 V CA 1.186 63.431 62.300 -0.091 0.000 1.066 54 V CB -0.683 31.109 31.823 -0.051 0.000 0.667 54 V HN 0.500 nan 8.190 nan 0.000 0.461 55 c N 0.863 119.291 118.600 -0.288 0.000 2.409 55 c HA -0.075 4.534 4.570 0.064 0.000 0.284 55 c C 2.650 176.354 174.090 -0.644 0.000 1.354 55 c CA 0.796 56.769 56.329 -0.593 0.000 1.787 55 c CB -1.765 40.478 42.510 -0.445 0.000 1.900 55 c HN 0.690 nan 8.230 nan 0.000 0.520 56 G N 0.308 108.929 108.800 -0.298 0.000 2.813 56 G HA2 -0.013 3.986 3.960 0.064 0.000 0.209 56 G HA3 -0.013 3.986 3.960 0.064 0.000 0.209 56 G C 0.484 175.341 174.900 -0.071 0.000 1.150 56 G CA 0.050 45.051 45.100 -0.164 0.000 0.785 56 G HN 0.475 nan 8.290 nan 0.000 0.535 57 N N 1.040 119.717 118.700 -0.038 0.000 2.354 57 N HA 0.271 5.050 4.740 0.064 0.000 0.246 57 N C -2.557 173.061 175.510 0.181 0.000 1.285 57 N CA -1.600 51.487 53.050 0.061 0.000 0.925 57 N CB 0.307 38.830 38.487 0.061 0.000 1.174 57 N HN -0.084 nan 8.380 nan 0.000 0.478 58 P HA 0.060 nan 4.420 nan 0.000 0.267 58 P C -0.594 176.744 177.300 0.063 0.000 1.200 58 P CA 0.089 63.233 63.100 0.074 0.000 0.772 58 P CB 0.347 32.051 31.700 0.007 0.000 0.855 59 N N 1.913 120.613 118.700 -0.001 0.000 2.492 59 N HA 0.327 5.106 4.740 0.064 0.000 0.260 59 N C 0.114 175.513 175.510 -0.184 0.000 1.215 59 N CA 0.320 53.245 53.050 -0.209 0.000 0.923 59 N CB -0.033 38.386 38.487 -0.114 0.000 1.092 59 N HN 0.437 nan 8.380 nan 0.000 0.448 60 M N -1.813 117.636 119.600 -0.251 0.000 2.618 60 M HA 0.520 5.039 4.480 0.064 0.000 0.281 60 M C -0.996 175.219 176.300 -0.141 0.000 1.267 60 M CA -0.855 54.351 55.300 -0.156 0.000 0.845 60 M CB 1.516 34.042 32.600 -0.123 0.000 1.732 60 M HN 0.134 nan 8.290 nan 0.000 0.461 61 T N 1.471 115.968 114.554 -0.095 0.000 2.916 61 T HA 0.210 4.599 4.350 0.064 0.000 0.303 61 T C -0.291 174.371 174.700 -0.063 0.000 1.025 61 T CA -0.138 61.917 62.100 -0.075 0.000 1.142 61 T CB -0.205 68.630 68.868 -0.055 0.000 0.947 61 T HN 0.662 nan 8.240 nan 0.000 0.544 62 c N 7.095 125.660 118.600 -0.058 0.000 2.624 62 c HA 0.173 4.782 4.570 0.064 0.000 0.397 62 c C -0.583 173.499 174.090 -0.014 0.000 1.331 62 c CA -1.281 55.028 56.329 -0.034 0.000 1.716 62 c CB -0.058 42.425 42.510 -0.045 0.000 2.452 62 c HN 0.727 nan 8.230 nan 0.000 0.586 63 P HA -0.121 nan 4.420 nan 0.000 0.219 63 P C 1.506 178.818 177.300 0.020 0.000 1.146 63 P CA 1.567 64.675 63.100 0.013 0.000 0.808 63 P CB 0.029 31.745 31.700 0.027 0.000 0.779 64 S N -3.343 112.377 115.700 0.033 0.000 2.528 64 S HA 0.075 4.584 4.470 0.064 0.000 0.219 64 S C 0.976 175.584 174.600 0.013 0.000 0.985 64 S CA 0.089 58.315 58.200 0.043 0.000 0.914 64 S CB -0.529 62.729 63.200 0.096 0.000 0.776 64 S HN -0.052 nan 8.310 nan 0.000 0.526 65 N N 1.319 120.010 118.700 -0.014 0.000 2.722 65 N HA 0.188 4.967 4.740 0.064 0.000 0.242 65 N C 0.093 175.582 175.510 -0.035 0.000 1.398 65 N CA -0.051 52.979 53.050 -0.033 0.000 0.755 65 N CB 1.343 39.788 38.487 -0.070 0.000 1.268 65 N HN 0.474 nan 8.380 nan 0.000 0.522 66 K N -1.343 119.042 120.400 -0.024 0.000 2.280 66 K HA -0.087 4.271 4.320 0.064 0.000 0.202 66 K C 1.381 177.963 176.600 -0.031 0.000 1.047 66 K CA 1.738 58.010 56.287 -0.025 0.000 0.942 66 K CB -0.342 32.147 32.500 -0.018 0.000 0.739 66 K HN 0.228 nan 8.250 nan 0.000 0.457 67 T N -1.444 113.092 114.554 -0.031 0.000 3.160 67 T HA 0.103 4.492 4.350 0.064 0.000 0.257 67 T C 0.316 174.992 174.700 -0.039 0.000 1.147 67 T CA -0.458 61.623 62.100 -0.032 0.000 1.064 67 T CB -0.143 68.709 68.868 -0.027 0.000 0.949 67 T HN 0.007 nan 8.240 nan 0.000 0.526 68 R N 1.001 121.472 120.500 -0.048 0.000 2.460 68 R HA 0.538 4.916 4.340 0.064 0.000 0.303 68 R C -0.154 176.106 176.300 -0.066 0.000 0.968 68 R CA -0.675 55.390 56.100 -0.058 0.000 0.889 68 R CB 1.687 31.944 30.300 -0.072 0.000 1.123 68 R HN 0.012 nan 8.270 nan 0.000 0.455 69 K N 1.535 121.893 120.400 -0.070 0.000 2.564 69 K HA 0.082 4.440 4.320 0.064 0.000 0.205 69 K C 0.175 176.702 176.600 -0.121 0.000 1.053 69 K CA 0.003 56.236 56.287 -0.090 0.000 1.072 69 K CB 0.124 32.584 32.500 -0.067 0.000 0.822 69 K HN 0.498 nan 8.250 nan 0.000 0.497 70 N N -0.475 118.161 118.700 -0.108 0.000 2.295 70 N HA 0.047 4.826 4.740 0.064 0.000 0.221 70 N C -0.516 174.890 175.510 -0.174 0.000 1.129 70 N CA -0.324 52.675 53.050 -0.084 0.000 0.836 70 N CB -0.749 37.734 38.487 -0.006 0.000 1.040 70 N HN -0.033 nan 8.380 nan 0.000 0.494 71 c N 0.789 119.199 118.600 -0.317 0.000 2.358 71 c HA 0.523 5.131 4.570 0.064 0.000 0.354 71 c C -0.274 173.396 174.090 -0.699 0.000 1.183 71 c CA -0.434 55.718 56.329 -0.294 0.000 2.150 71 c CB 0.512 42.951 42.510 -0.120 0.000 2.361 71 c HN 0.505 nan 8.230 nan 0.000 0.535 72 H N 0.705 119.769 119.070 -0.009 0.000 2.947 72 H HA 0.263 4.860 4.556 0.067 0.000 0.354 72 H C -0.896 174.421 175.328 -0.019 0.000 1.085 72 H CA -0.377 55.661 56.048 -0.016 0.000 1.253 72 H CB 1.220 30.957 29.762 -0.041 0.000 1.757 72 H HN 0.710 nan 8.280 nan 0.000 0.523 73 H N 1.867 120.910 119.070 -0.044 0.000 2.525 73 H HA 0.038 4.634 4.556 0.066 0.000 0.339 73 H C 0.867 176.080 175.328 -0.190 0.000 1.109 73 H CA 0.380 56.350 56.048 -0.130 0.000 1.352 73 H CB 1.446 31.118 29.762 -0.151 0.000 1.461 73 H HN 0.751 nan 8.280 nan 0.000 0.533 74 S N 2.699 118.043 115.700 -0.594 0.000 2.469 74 S HA -0.054 4.455 4.470 0.064 0.000 0.238 74 S C 1.629 176.152 174.600 -0.129 0.000 0.998 74 S CA 0.858 58.729 58.200 -0.548 0.000 0.957 74 S CB -0.060 62.497 63.200 -1.073 0.000 0.764 74 S HN 1.005 nan 8.310 nan 0.000 0.514 75 G N 1.155 110.014 108.800 0.098 0.000 3.329 75 G HA2 -0.314 3.685 3.960 0.064 0.000 0.220 75 G HA3 -0.314 3.685 3.960 0.064 0.000 0.220 75 G C 0.357 175.444 174.900 0.311 0.000 1.358 75 G CA 0.399 45.602 45.100 0.172 0.000 0.856 75 G HN 1.634 nan 8.290 nan 0.000 0.551 76 S N 0.809 116.661 115.700 0.253 0.000 2.621 76 S HA 0.755 5.264 4.470 0.064 0.000 0.302 76 S C -0.271 174.350 174.600 0.034 0.000 1.093 76 S CA -0.352 57.983 58.200 0.224 0.000 1.017 76 S CB 2.143 65.391 63.200 0.080 0.000 1.077 76 S HN 0.696 nan 8.310 nan 0.000 0.517 77 Q N 0.422 120.029 119.800 -0.323 0.000 2.340 77 Q HA 0.519 4.898 4.340 0.064 0.000 0.249 77 Q C -0.121 175.786 176.000 -0.154 0.000 0.957 77 Q CA -0.690 54.825 55.803 -0.480 0.000 0.882 77 Q CB 1.207 29.579 28.738 -0.609 0.000 1.235 77 Q HN 0.704 nan 8.270 nan 0.000 0.439 78 V N -1.296 118.580 119.914 -0.064 0.000 3.001 78 V HA 0.650 4.809 4.120 0.064 0.000 0.314 78 V C -2.757 173.334 176.094 -0.006 0.000 1.099 78 V CA -3.094 59.215 62.300 0.017 0.000 0.989 78 V CB 1.573 33.475 31.823 0.132 0.000 1.040 78 V HN 0.585 nan 8.190 nan 0.000 0.434 79 P HA 0.558 nan 4.420 nan 0.000 0.271 79 P C -1.025 176.281 177.300 0.009 0.000 1.216 79 P CA 0.000 63.098 63.100 -0.004 0.000 0.776 79 P CB 0.766 32.465 31.700 -0.003 0.000 0.881 80 L N 0.701 121.932 121.223 0.014 0.000 2.630 80 L HA 0.737 5.116 4.340 0.064 0.000 0.258 80 L C -1.399 175.506 176.870 0.057 0.000 1.072 80 L CA -0.786 54.074 54.840 0.033 0.000 0.885 80 L CB 0.953 43.024 42.059 0.020 0.000 1.502 80 L HN 0.037 nan 8.230 nan 0.000 0.406 81 I N 0.833 121.465 120.570 0.103 0.000 2.512 81 I HA 0.401 4.610 4.170 0.064 0.000 0.287 81 I C -1.017 175.218 176.117 0.197 0.000 1.069 81 I CA -0.318 61.060 61.300 0.130 0.000 1.056 81 I CB 1.332 39.396 38.000 0.106 0.000 1.229 81 I HN 0.767 nan 8.210 nan 0.000 0.429 82 H N 4.871 123.977 119.070 0.060 0.000 2.517 82 H HA 0.495 5.089 4.556 0.063 0.000 0.317 82 H C -0.898 174.480 175.328 0.084 0.000 1.080 82 H CA -0.038 56.041 56.048 0.051 0.000 1.301 82 H CB 1.118 30.902 29.762 0.037 0.000 1.425 82 H HN 0.590 nan 8.280 nan 0.000 0.471 83 c N 5.027 123.454 118.600 -0.288 0.000 2.303 83 c HA 0.452 5.061 4.570 0.064 0.000 0.326 83 c C -0.178 173.828 174.090 -0.140 0.000 1.285 83 c CA -0.810 55.446 56.329 -0.122 0.000 1.675 83 c CB -0.573 41.862 42.510 -0.125 0.000 2.289 83 c HN 0.860 nan 8.230 nan 0.000 0.512 84 N N 1.483 120.257 118.700 0.124 0.000 2.296 84 N HA 0.513 5.292 4.740 0.064 0.000 0.294 84 N C -0.880 174.668 175.510 0.062 0.000 1.033 84 N CA -0.620 52.492 53.050 0.105 0.000 0.839 84 N CB 1.216 39.748 38.487 0.075 0.000 1.395 84 N HN 0.603 nan 8.380 nan 0.000 0.479 85 L N 2.204 123.342 121.223 -0.141 0.000 2.513 85 L HA 0.177 4.556 4.340 0.064 0.000 0.272 85 L C 1.261 177.946 176.870 -0.308 0.000 1.187 85 L CA 0.934 55.405 54.840 -0.615 0.000 0.895 85 L CB 0.368 42.174 42.059 -0.423 0.000 1.147 85 L HN 0.862 nan 8.230 nan 0.000 0.483 86 T N -0.918 113.445 114.554 -0.317 0.000 3.000 86 T HA 0.182 4.571 4.350 0.064 0.000 0.248 86 T C 0.590 175.207 174.700 -0.137 0.000 1.034 86 T CA 0.443 62.450 62.100 -0.154 0.000 1.060 86 T CB 0.026 68.836 68.868 -0.097 0.000 0.983 86 T HN 0.551 nan 8.240 nan 0.000 0.482 87 T N 3.799 118.242 114.554 -0.185 0.000 3.089 87 T HA 0.469 4.857 4.350 0.064 0.000 0.340 87 T C -3.022 171.604 174.700 -0.123 0.000 1.008 87 T CA -0.998 61.031 62.100 -0.118 0.000 1.096 87 T CB 1.845 70.663 68.868 -0.083 0.000 1.024 87 T HN 0.052 nan 8.240 nan 0.000 0.477 88 P HA 0.329 nan 4.420 nan 0.000 0.269 88 P C -0.181 177.098 177.300 -0.035 0.000 1.215 88 P CA -0.242 62.820 63.100 -0.064 0.000 0.780 88 P CB 0.577 32.251 31.700 -0.042 0.000 0.898 89 S N 1.801 117.491 115.700 -0.016 0.000 2.708 89 S HA 0.264 4.772 4.470 0.064 0.000 0.141 89 S C -2.026 172.580 174.600 0.010 0.000 1.349 89 S CA -0.944 57.255 58.200 -0.003 0.000 1.206 89 S CB 0.033 63.233 63.200 -0.001 0.000 1.603 89 S HN 0.243 nan 8.310 nan 0.000 0.415 90 P HA -0.041 nan 4.420 nan 0.000 0.226 90 P C 0.629 177.939 177.300 0.018 0.000 1.153 90 P CA 0.872 63.984 63.100 0.019 0.000 0.777 90 P CB 0.150 31.861 31.700 0.017 0.000 0.794 91 Q N -0.801 119.006 119.800 0.013 0.000 2.356 91 Q HA 0.153 4.531 4.340 0.064 0.000 0.205 91 Q C 0.657 176.663 176.000 0.011 0.000 0.901 91 Q CA 0.228 56.037 55.803 0.011 0.000 0.938 91 Q CB 0.062 28.805 28.738 0.007 0.000 1.081 91 Q HN 0.282 nan 8.270 nan 0.000 0.517 92 N N 0.162 118.870 118.700 0.012 0.000 2.710 92 N HA 0.215 4.993 4.740 0.064 0.000 0.244 92 N C -0.154 175.368 175.510 0.019 0.000 1.321 92 N CA 0.056 53.114 53.050 0.013 0.000 0.758 92 N CB 0.451 38.943 38.487 0.008 0.000 1.284 92 N HN 0.023 nan 8.380 nan 0.000 0.530 93 I N 0.752 121.338 120.570 0.026 0.000 2.423 93 I HA -0.270 3.939 4.170 0.064 0.000 0.254 93 I C 2.409 178.555 176.117 0.048 0.000 1.151 93 I CA 1.201 62.527 61.300 0.043 0.000 1.421 93 I CB -0.107 37.922 38.000 0.048 0.000 1.079 93 I HN 0.519 nan 8.210 nan 0.000 0.431 94 S N 0.601 116.319 115.700 0.031 0.000 2.469 94 S HA -0.124 4.384 4.470 0.064 0.000 0.238 94 S C 1.522 176.143 174.600 0.035 0.000 0.998 94 S CA 1.065 59.283 58.200 0.030 0.000 0.957 94 S CB -0.359 62.849 63.200 0.013 0.000 0.764 94 S HN 0.427 nan 8.310 nan 0.000 0.514 95 N N 0.431 119.148 118.700 0.029 0.000 2.336 95 N HA 0.243 5.021 4.740 0.064 0.000 0.189 95 N C -0.357 175.165 175.510 0.019 0.000 1.113 95 N CA -0.128 52.934 53.050 0.020 0.000 0.858 95 N CB -0.348 38.144 38.487 0.009 0.000 0.970 95 N HN 0.384 nan 8.380 nan 0.000 0.471 96 c N 1.872 120.495 118.600 0.039 0.000 2.653 96 c HA 0.225 4.834 4.570 0.064 0.000 0.421 96 c C 0.950 175.064 174.090 0.040 0.000 1.334 96 c CA -0.350 55.987 56.329 0.012 0.000 1.885 96 c CB -0.492 42.062 42.510 0.075 0.000 2.645 96 c HN 0.276 nan 8.230 nan 0.000 0.601 97 R N 1.665 122.112 120.500 -0.088 0.000 2.740 97 R HA 0.645 5.024 4.340 0.064 0.000 0.282 97 R C -1.630 174.521 176.300 -0.248 0.000 0.969 97 R CA -0.515 55.564 56.100 -0.034 0.000 0.918 97 R CB 1.567 31.850 30.300 -0.028 0.000 1.175 97 R HN 0.645 nan 8.270 nan 0.000 0.464 98 Y N -0.261 120.038 120.300 -0.002 0.000 2.536 98 Y HA 0.576 5.167 4.550 0.068 0.000 0.347 98 Y C 0.072 175.970 175.900 -0.003 0.000 1.000 98 Y CA -0.861 57.236 58.100 -0.005 0.000 1.051 98 Y CB 2.207 40.664 38.460 -0.006 0.000 1.259 98 Y HN 0.698 nan 8.280 nan 0.000 0.468 99 A N 2.371 125.268 122.820 0.128 0.000 2.264 99 A HA 0.733 5.092 4.320 0.064 0.000 0.304 99 A C -0.898 176.754 177.584 0.114 0.000 1.100 99 A CA -0.598 51.496 52.037 0.094 0.000 0.839 99 A CB 0.806 19.843 19.000 0.061 0.000 1.121 99 A HN 0.662 nan 8.150 nan 0.000 0.496 100 Q N 0.080 119.930 119.800 0.082 0.000 2.359 100 Q HA 0.620 4.999 4.340 0.064 0.000 0.274 100 Q C -1.691 174.354 176.000 0.075 0.000 1.074 100 Q CA -0.612 55.238 55.803 0.078 0.000 0.810 100 Q CB 1.703 30.465 28.738 0.040 0.000 1.342 100 Q HN 0.402 nan 8.270 nan 0.000 0.427 101 T N 3.836 118.449 114.554 0.100 0.000 2.930 101 T HA 0.453 4.842 4.350 0.064 0.000 0.313 101 T C -2.680 172.072 174.700 0.087 0.000 1.019 101 T CA -1.131 61.026 62.100 0.094 0.000 1.004 101 T CB 1.459 70.403 68.868 0.126 0.000 0.987 101 T HN 0.428 nan 8.240 nan 0.000 0.456 102 P HA 0.663 nan 4.420 nan 0.000 0.278 102 P C -1.085 176.232 177.300 0.028 0.000 1.238 102 P CA -0.411 62.712 63.100 0.038 0.000 0.794 102 P CB 1.112 32.825 31.700 0.021 0.000 0.955 103 A N 2.388 125.218 122.820 0.018 0.000 2.586 103 A HA 0.561 4.919 4.320 0.064 0.000 0.290 103 A C -1.439 176.134 177.584 -0.018 0.000 1.086 103 A CA -0.707 51.329 52.037 -0.002 0.000 0.665 103 A CB 1.088 20.086 19.000 -0.003 0.000 1.279 103 A HN 0.530 nan 8.150 nan 0.000 0.423 104 N N 0.734 119.408 118.700 -0.043 0.000 2.442 104 N HA 0.696 5.474 4.740 0.064 0.000 0.274 104 N C -1.245 174.186 175.510 -0.132 0.000 1.002 104 N CA 0.008 53.011 53.050 -0.079 0.000 0.910 104 N CB 1.474 39.909 38.487 -0.087 0.000 1.244 104 N HN 0.670 nan 8.380 nan 0.000 0.492 105 M N 1.190 120.701 119.600 -0.147 0.000 2.622 105 M HA 0.432 4.951 4.480 0.064 0.000 0.276 105 M C -0.997 175.177 176.300 -0.210 0.000 1.265 105 M CA -0.722 54.469 55.300 -0.181 0.000 0.850 105 M CB 2.067 34.642 32.600 -0.042 0.000 1.720 105 M HN 0.176 nan 8.290 nan 0.000 0.465 106 F N 1.002 120.942 119.950 -0.016 0.000 2.406 106 F HA 0.422 4.987 4.527 0.063 0.000 0.327 106 F C -0.018 175.731 175.800 -0.085 0.000 1.153 106 F CA 0.068 57.986 58.000 -0.136 0.000 1.218 106 F CB 0.326 39.198 39.000 -0.213 0.000 1.215 106 F HN 0.407 nan 8.300 nan 0.000 0.570 107 Y N -1.131 119.139 120.300 -0.050 0.000 2.609 107 Y HA 0.826 5.414 4.550 0.064 0.000 0.342 107 Y C -1.502 174.303 175.900 -0.159 0.000 1.058 107 Y CA -2.011 56.039 58.100 -0.084 0.000 1.055 107 Y CB 1.110 39.534 38.460 -0.060 0.000 1.292 107 Y HN 0.383 nan 8.280 nan 0.000 0.476 108 I N 3.546 124.181 120.570 0.109 0.000 2.447 108 I HA 0.547 4.755 4.170 0.064 0.000 0.287 108 I C -0.974 175.257 176.117 0.189 0.000 1.023 108 I CA -1.195 60.147 61.300 0.071 0.000 1.083 108 I CB 2.034 40.068 38.000 0.057 0.000 1.245 108 I HN 0.645 nan 8.210 nan 0.000 0.434 109 V N 2.815 122.847 119.914 0.197 0.000 2.628 109 V HA 0.873 5.031 4.120 0.064 0.000 0.306 109 V C 0.166 176.333 176.094 0.122 0.000 1.045 109 V CA -0.785 61.615 62.300 0.167 0.000 0.905 109 V CB 1.547 33.460 31.823 0.149 0.000 0.997 109 V HN 0.747 nan 8.190 nan 0.000 0.436 110 A N 2.817 125.691 122.820 0.090 0.000 2.328 110 A HA 0.723 5.082 4.320 0.064 0.000 0.284 110 A C -0.036 177.555 177.584 0.011 0.000 1.160 110 A CA -0.258 51.815 52.037 0.059 0.000 0.818 110 A CB 0.168 19.183 19.000 0.024 0.000 1.087 110 A HN 1.102 nan 8.150 nan 0.000 0.504 111 c N 1.683 120.320 118.600 0.063 0.000 2.707 111 c HA 0.850 5.459 4.570 0.064 0.000 0.313 111 c C -0.461 173.634 174.090 0.008 0.000 1.209 111 c CA -0.667 55.648 56.329 -0.022 0.000 1.635 111 c CB 1.636 44.083 42.510 -0.105 0.000 2.206 111 c HN 0.926 nan 8.230 nan 0.000 0.485 112 D N 0.415 120.811 120.400 -0.007 0.000 2.579 112 D HA 0.334 5.013 4.640 0.064 0.000 0.257 112 D C -1.048 175.271 176.300 0.032 0.000 1.176 112 D CA -0.437 53.574 54.000 0.019 0.000 0.914 112 D CB 1.014 41.828 40.800 0.024 0.000 1.431 112 D HN 0.449 nan 8.370 nan 0.000 0.454 113 N N 0.712 119.438 118.700 0.044 0.000 2.454 113 N HA 0.057 4.836 4.740 0.064 0.000 0.254 113 N C 0.412 175.974 175.510 0.086 0.000 1.228 113 N CA 0.009 53.093 53.050 0.057 0.000 0.900 113 N CB 0.583 39.102 38.487 0.053 0.000 1.089 113 N HN 0.345 nan 8.380 nan 0.000 0.449 114 R N 0.290 120.850 120.500 0.099 0.000 2.784 114 R HA 0.060 4.438 4.340 0.064 0.000 0.266 114 R C -0.124 176.249 176.300 0.121 0.000 1.044 114 R CA -0.356 55.822 56.100 0.129 0.000 1.151 114 R CB 0.353 30.736 30.300 0.138 0.000 1.037 114 R HN 0.393 nan 8.270 nan 0.000 0.478 115 D N 1.186 121.668 120.400 0.137 0.000 2.401 115 D HA -0.094 4.584 4.640 0.064 0.000 0.254 115 D C 0.670 177.022 176.300 0.088 0.000 1.192 115 D CA 0.131 54.201 54.000 0.117 0.000 0.885 115 D CB 1.295 42.166 40.800 0.119 0.000 1.147 115 D HN 0.678 nan 8.370 nan 0.000 0.478 116 Q N 4.841 124.684 119.800 0.072 0.000 2.061 116 Q HA -0.231 4.147 4.340 0.064 0.000 0.204 116 Q C 1.795 177.823 176.000 0.047 0.000 0.984 116 Q CA 1.405 57.241 55.803 0.056 0.000 0.846 116 Q CB 0.014 28.780 28.738 0.047 0.000 0.902 116 Q HN 0.654 nan 8.270 nan 0.000 0.421 117 R N -0.694 119.832 120.500 0.043 0.000 2.093 117 R HA 0.009 4.388 4.340 0.064 0.000 0.224 117 R C 1.925 178.245 176.300 0.033 0.000 1.101 117 R CA 1.019 57.138 56.100 0.032 0.000 0.979 117 R CB 0.197 30.511 30.300 0.024 0.000 0.877 117 R HN 0.122 nan 8.270 nan 0.000 0.441 118 R N -0.591 119.934 120.500 0.043 0.000 2.394 118 R HA 0.173 4.552 4.340 0.064 0.000 0.220 118 R C -0.444 175.893 176.300 0.061 0.000 0.887 118 R CA -0.312 55.813 56.100 0.042 0.000 1.034 118 R CB 0.669 30.989 30.300 0.034 0.000 1.179 118 R HN 0.124 nan 8.270 nan 0.000 0.561 119 D N 1.979 122.427 120.400 0.080 0.000 2.264 119 D HA 0.203 4.882 4.640 0.064 0.000 0.249 119 D C -2.389 173.964 176.300 0.088 0.000 1.070 119 D CA -1.703 52.359 54.000 0.102 0.000 0.912 119 D CB 1.493 42.376 40.800 0.139 0.000 1.193 119 D HN -0.161 nan 8.370 nan 0.000 0.427 120 P HA 0.124 nan 4.420 nan 0.000 0.271 120 P C -1.828 175.504 177.300 0.054 0.000 1.216 120 P CA -1.017 62.117 63.100 0.056 0.000 0.771 120 P CB 0.398 32.125 31.700 0.045 0.000 0.864 121 P HA -0.185 nan 4.420 nan 0.000 0.228 121 P C 1.401 178.688 177.300 -0.021 0.000 1.151 121 P CA 0.987 64.096 63.100 0.016 0.000 0.770 121 P CB 0.105 31.808 31.700 0.005 0.000 0.786 122 Q N -0.341 119.404 119.800 -0.093 0.000 2.156 122 Q HA -0.191 4.188 4.340 0.064 0.000 0.211 122 Q C -0.126 175.692 176.000 -0.304 0.000 0.995 122 Q CA 1.468 57.106 55.803 -0.275 0.000 0.877 122 Q CB -0.274 28.178 28.738 -0.476 0.000 0.920 122 Q HN 0.243 nan 8.270 nan 0.000 0.416 123 Y N -0.217 120.131 120.300 0.080 0.000 2.686 123 Y HA 0.278 4.843 4.550 0.024 0.000 0.331 123 Y C -1.807 174.131 175.900 0.064 0.000 0.996 123 Y CA -2.804 55.347 58.100 0.085 0.000 1.293 123 Y CB 1.540 40.095 38.460 0.159 0.000 1.092 123 Y HN 0.159 nan 8.280 nan 0.000 0.524 124 P HA -0.078 nan 4.420 nan 0.000 0.220 124 P C 0.046 177.403 177.300 0.096 0.000 1.148 124 P CA 1.020 64.185 63.100 0.109 0.000 0.803 124 P CB 0.899 32.641 31.700 0.070 0.000 0.782 125 V N 1.475 121.441 119.914 0.086 0.000 2.487 125 V HA 0.358 4.516 4.120 0.064 0.000 0.298 125 V C 0.128 176.205 176.094 -0.028 0.000 1.028 125 V CA -0.853 61.457 62.300 0.016 0.000 0.860 125 V CB 2.238 34.040 31.823 -0.036 0.000 0.991 125 V HN -0.089 nan 8.190 nan 0.000 0.427 126 V N 3.122 123.009 119.914 -0.045 0.000 3.007 126 V HA 0.783 4.942 4.120 0.064 0.000 0.311 126 V C -2.800 173.172 176.094 -0.203 0.000 1.120 126 V CA -2.656 59.579 62.300 -0.109 0.000 0.980 126 V CB 2.398 34.283 31.823 0.102 0.000 1.033 126 V HN 0.652 nan 8.190 nan 0.000 0.429 127 P HA 0.276 nan 4.420 nan 0.000 0.275 127 P C 0.331 177.367 177.300 -0.439 0.000 1.227 127 P CA 0.215 62.929 63.100 -0.643 0.000 0.781 127 P CB 1.778 32.675 31.700 -1.337 0.000 0.906 128 V N -0.709 119.061 119.914 -0.239 0.000 3.480 128 V HA 0.369 4.528 4.120 0.064 0.000 0.263 128 V C 0.233 176.484 176.094 0.261 0.000 1.442 128 V CA 0.403 62.764 62.300 0.102 0.000 1.053 128 V CB -0.823 31.047 31.823 0.078 0.000 0.846 128 V HN 0.642 nan 8.190 nan 0.000 0.440 129 H N -0.199 118.910 119.070 0.066 0.000 3.038 129 H HA 0.674 5.269 4.556 0.065 0.000 0.362 129 H C -1.582 173.845 175.328 0.166 0.000 1.167 129 H CA -0.673 55.447 56.048 0.121 0.000 1.197 129 H CB 2.045 31.738 29.762 -0.115 0.000 1.840 129 H HN 0.230 nan 8.280 nan 0.000 0.540 130 L N 4.570 125.643 121.223 -0.250 0.000 2.282 130 L HA 0.247 4.626 4.340 0.064 0.000 0.287 130 L C 0.440 177.147 176.870 -0.272 0.000 1.075 130 L CA 0.391 55.069 54.840 -0.270 0.000 0.839 130 L CB 0.380 41.978 42.059 -0.768 0.000 1.219 130 L HN 0.892 nan 8.230 nan 0.000 0.434 131 D N 2.547 123.003 120.400 0.093 0.000 2.162 131 D HA 0.027 4.706 4.640 0.064 0.000 0.205 131 D C 0.286 176.655 176.300 0.115 0.000 0.964 131 D CA 0.767 54.913 54.000 0.244 0.000 0.847 131 D CB 0.432 41.356 40.800 0.206 0.000 0.988 131 D HN 0.478 nan 8.370 nan 0.000 0.480 132 R N -0.475 120.065 120.500 0.065 0.000 2.634 132 R HA 0.370 4.749 4.340 0.064 0.000 0.263 132 R C -2.130 174.201 176.300 0.050 0.000 1.060 132 R CA -0.577 55.555 56.100 0.053 0.000 0.898 132 R CB 0.836 31.174 30.300 0.064 0.000 1.253 132 R HN -0.146 nan 8.270 nan 0.000 0.461 133 I N 5.237 125.823 120.570 0.026 0.000 2.441 133 I HA 0.519 4.728 4.170 0.064 0.000 0.295 133 I C -0.048 176.101 176.117 0.054 0.000 0.994 133 I CA -0.694 60.630 61.300 0.039 0.000 1.144 133 I CB 1.294 39.280 38.000 -0.022 0.000 1.314 133 I HN 0.626 nan 8.210 nan 0.000 0.445 134 I N 0.000 120.635 120.570 0.108 0.000 2.984 134 I HA 0.000 4.209 4.170 0.064 0.000 0.288 134 I CA 0.000 61.385 61.300 0.142 0.000 1.566 134 I CB 0.000 38.119 38.000 0.199 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494