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 1a4b_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYDLKEM VVDKScKQFT VHLKHVGKMA KSAMGHNWVL DATA SEQUENCE TKEADKEGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM HKGTLKLSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 Q N -0.416 119.383 119.800 -0.002 0.000 2.450 2 Q HA -0.130 nan 4.340 nan 0.000 0.294 2 Q C -0.610 175.393 176.000 0.005 0.000 1.129 2 Q CA 0.468 56.257 55.803 -0.023 0.000 0.970 2 Q CB 0.710 29.412 28.738 -0.060 0.000 1.294 2 Q HN 0.007 8.272 8.270 -0.008 0.000 0.453 3 c N 0.958 119.514 118.600 -0.072 0.000 2.422 3 c HA 0.253 nan 4.570 nan 0.000 0.301 3 c C -1.579 172.124 174.090 -0.646 0.000 1.444 3 c CA -0.725 55.540 56.329 -0.107 0.000 1.771 3 c CB -1.616 40.872 42.510 -0.037 0.000 2.834 3 c HN 0.457 8.625 8.230 -0.103 0.000 0.545 4 E N -1.180 118.644 120.200 -0.627 0.000 2.343 4 E HA 0.663 nan 4.350 nan 0.000 0.278 4 E C -1.848 174.462 176.600 -0.484 0.000 0.910 4 E CA -0.794 55.163 56.400 -0.737 0.000 0.757 4 E CB 4.581 34.034 29.700 -0.412 0.000 1.218 4 E HN -0.597 7.505 8.360 -0.335 0.058 0.435 5 A N 3.813 126.355 122.820 -0.463 0.000 2.455 5 A HA 0.452 nan 4.320 nan 0.000 0.300 5 A C -1.988 175.494 177.584 -0.170 0.000 1.040 5 A CA -0.730 51.200 52.037 -0.178 0.000 0.697 5 A CB 3.550 22.561 19.000 0.019 0.000 1.265 5 A HN 0.740 8.518 8.150 -0.621 0.000 0.407 6 T N 3.615 118.113 114.554 -0.093 0.000 2.767 6 T HA 0.583 nan 4.350 nan 0.000 0.288 6 T C -1.140 173.486 174.700 -0.123 0.000 0.963 6 T CA 0.390 62.439 62.100 -0.084 0.000 1.019 6 T CB 0.166 69.037 68.868 0.005 0.000 0.923 6 T HN 0.363 8.564 8.240 -0.064 0.000 0.468 7 I N 7.186 127.642 120.570 -0.191 0.000 2.608 7 I HA 0.583 nan 4.170 nan 0.000 0.295 7 I C -2.495 173.589 176.117 -0.054 0.000 1.049 7 I CA -2.186 59.029 61.300 -0.142 0.000 1.063 7 I CB 3.729 41.533 38.000 -0.326 0.000 1.248 7 I HN 0.733 8.795 8.210 -0.246 0.000 0.424 8 E N 6.397 126.630 120.200 0.055 0.000 2.238 8 E HA 0.759 nan 4.350 nan 0.000 0.267 8 E C -1.582 175.093 176.600 0.125 0.000 0.887 8 E CA -1.940 54.495 56.400 0.059 0.000 0.769 8 E CB 3.532 33.245 29.700 0.023 0.000 1.187 8 E HN 0.276 8.995 8.360 0.094 -0.302 0.416 9 S N 2.376 118.076 115.700 -0.001 0.000 2.600 9 S HA 0.793 nan 4.470 nan 0.000 0.300 9 S C -1.552 172.834 174.600 -0.356 0.000 1.087 9 S CA -2.025 56.022 58.200 -0.255 0.000 0.965 9 S CB 2.855 65.805 63.200 -0.416 0.000 1.089 9 S HN 0.900 9.200 8.310 -0.018 0.000 0.496 10 N N -0.506 117.938 118.700 -0.427 0.000 3.600 10 N HA 0.183 nan 4.740 nan 0.000 0.348 10 N C -1.379 174.072 175.510 -0.099 0.000 1.649 10 N CA -0.329 52.599 53.050 -0.204 0.000 0.710 10 N CB 1.007 39.444 38.487 -0.084 0.000 2.380 10 N HN 0.196 8.232 8.380 -0.574 0.000 0.631 11 D N -1.522 118.895 120.400 0.027 0.000 2.319 11 D HA 0.045 nan 4.640 nan 0.000 0.230 11 D C -0.770 175.526 176.300 -0.006 0.000 1.094 11 D CA 0.743 54.787 54.000 0.073 0.000 0.856 11 D CB -0.636 40.207 40.800 0.071 0.000 0.915 11 D HN 0.245 8.622 8.370 0.011 0.000 0.517 12 A N -1.106 121.667 122.820 -0.079 0.000 2.468 12 A HA 0.355 nan 4.320 nan 0.000 0.277 12 A C -1.243 176.187 177.584 -0.257 0.000 1.203 12 A CA -1.125 50.831 52.037 -0.135 0.000 0.932 12 A CB 2.115 21.043 19.000 -0.121 0.000 1.438 12 A HN -0.293 8.000 8.150 -0.116 -0.212 0.468 13 M N -1.824 117.598 119.600 -0.296 0.000 2.551 13 M HA 0.123 nan 4.480 nan 0.000 0.252 13 M C -1.095 174.908 176.300 -0.495 0.000 1.219 13 M CA -1.239 53.796 55.300 -0.440 0.000 0.978 13 M CB -0.749 31.663 32.600 -0.313 0.000 1.533 13 M HN 0.019 8.180 8.290 -0.216 0.000 0.474 14 Q N -2.929 116.603 119.800 -0.446 0.000 2.394 14 Q HA 0.261 nan 4.340 nan 0.000 0.273 14 Q C -1.099 174.846 176.000 -0.093 0.000 1.089 14 Q CA -1.687 54.018 55.803 -0.164 0.000 0.812 14 Q CB 1.838 30.553 28.738 -0.039 0.000 1.353 14 Q HN -0.668 7.268 8.270 -0.454 0.062 0.438 15 Y N 0.614 121.081 120.300 0.279 0.000 2.300 15 Y HA -0.052 nan 4.550 nan 0.000 0.328 15 Y C 0.525 176.501 175.900 0.126 0.000 1.270 15 Y CA 0.689 58.931 58.100 0.236 0.000 1.352 15 Y CB 1.417 40.065 38.460 0.312 0.000 1.286 15 Y HN 0.326 8.851 8.280 0.410 0.000 0.536 16 D N -1.190 119.367 120.400 0.262 0.000 2.317 16 D HA -0.191 nan 4.640 nan 0.000 0.211 16 D C -0.257 176.144 176.300 0.168 0.000 0.966 16 D CA 1.597 55.690 54.000 0.155 0.000 0.876 16 D CB 0.117 40.973 40.800 0.094 0.000 0.927 16 D HN 0.129 8.659 8.370 0.266 0.000 0.519 17 L N -0.264 121.094 121.223 0.224 0.000 2.319 17 L HA 0.252 nan 4.340 nan 0.000 0.281 17 L C 0.252 177.312 176.870 0.317 0.000 1.005 17 L CA -0.923 54.041 54.840 0.207 0.000 0.828 17 L CB 1.443 43.590 42.059 0.148 0.000 1.227 17 L HN -0.471 7.887 8.230 0.303 0.053 0.415 18 K N 2.441 122.989 120.400 0.247 0.000 2.361 18 K HA -0.071 nan 4.320 nan 0.000 0.196 18 K C -0.712 176.012 176.600 0.205 0.000 1.039 18 K CA 0.739 57.159 56.287 0.222 0.000 1.001 18 K CB 0.547 33.126 32.500 0.130 0.000 0.795 18 K HN 0.721 9.083 8.250 0.185 0.000 0.495 19 E N -4.164 116.180 120.200 0.240 0.000 2.383 19 E HA 0.619 nan 4.350 nan 0.000 0.275 19 E C -1.520 175.248 176.600 0.280 0.000 0.918 19 E CA -1.737 54.815 56.400 0.253 0.000 0.764 19 E CB 3.196 32.981 29.700 0.141 0.000 1.252 19 E HN -0.630 7.831 8.360 0.222 0.032 0.449 20 M N 1.601 121.392 119.600 0.319 0.000 2.457 20 M HA 0.292 nan 4.480 nan 0.000 0.300 20 M C -2.097 174.283 176.300 0.133 0.000 1.141 20 M CA -0.538 54.887 55.300 0.208 0.000 0.901 20 M CB 4.475 37.188 32.600 0.187 0.000 1.687 20 M HN 0.754 9.264 8.290 0.366 0.000 0.449 21 V N 1.906 121.859 119.914 0.064 0.000 2.540 21 V HA 0.548 nan 4.120 nan 0.000 0.302 21 V C -0.980 175.042 176.094 -0.120 0.000 1.035 21 V CA -1.266 61.037 62.300 0.005 0.000 0.873 21 V CB 1.804 33.651 31.823 0.039 0.000 0.992 21 V HN 0.115 8.354 8.190 0.081 0.000 0.428 22 V N 7.778 127.541 119.914 -0.251 0.000 2.350 22 V HA 0.203 nan 4.120 nan 0.000 0.276 22 V C -1.065 174.937 176.094 -0.155 0.000 1.028 22 V CA -1.277 60.725 62.300 -0.497 0.000 0.860 22 V CB 1.266 32.695 31.823 -0.657 0.000 0.990 22 V HN 0.693 8.794 8.190 -0.149 0.000 0.453 23 D N 6.195 126.579 120.400 -0.026 0.000 2.455 23 D HA -0.106 nan 4.640 nan 0.000 0.241 23 D C 0.907 177.211 176.300 0.005 0.000 1.138 23 D CA 1.072 55.081 54.000 0.016 0.000 0.877 23 D CB 1.037 41.869 40.800 0.054 0.000 1.187 23 D HN 0.341 8.743 8.370 0.053 0.000 0.451 24 K N 7.085 127.489 120.400 0.007 0.000 2.442 24 K HA -0.241 nan 4.320 nan 0.000 0.198 24 K C 0.845 177.451 176.600 0.011 0.000 1.042 24 K CA 2.230 58.522 56.287 0.008 0.000 0.958 24 K CB 0.019 32.527 32.500 0.012 0.000 0.766 24 K HN 0.302 8.558 8.250 0.011 0.000 0.474 25 S N -1.623 114.086 115.700 0.015 0.000 2.561 25 S HA -0.105 nan 4.470 nan 0.000 0.225 25 S C 0.318 174.926 174.600 0.012 0.000 0.977 25 S CA 1.299 59.507 58.200 0.012 0.000 0.926 25 S CB 0.295 63.503 63.200 0.013 0.000 0.769 25 S HN -0.446 8.149 8.310 0.018 -0.275 0.533 26 c N 2.830 121.441 118.600 0.019 0.000 2.452 26 c HA 0.099 nan 4.570 nan 0.000 0.379 26 c C 0.596 174.683 174.090 -0.004 0.000 1.275 26 c CA 0.756 57.098 56.329 0.020 0.000 2.056 26 c CB 0.807 43.365 42.510 0.080 0.000 2.506 26 c HN -0.199 7.872 8.230 0.020 0.170 0.560 27 K N 1.479 121.869 120.400 -0.016 0.000 2.308 27 K HA 0.020 nan 4.320 nan 0.000 0.197 27 K C -0.314 176.254 176.600 -0.053 0.000 1.049 27 K CA 1.697 57.969 56.287 -0.025 0.000 0.991 27 K CB 0.755 33.243 32.500 -0.020 0.000 0.836 27 K HN 0.336 8.575 8.250 -0.017 0.000 0.500 28 Q N -2.274 117.480 119.800 -0.077 0.000 2.397 28 Q HA 0.487 nan 4.340 nan 0.000 0.275 28 Q C -1.689 174.212 176.000 -0.166 0.000 1.090 28 Q CA -1.289 54.428 55.803 -0.145 0.000 0.809 28 Q CB 3.528 32.192 28.738 -0.123 0.000 1.362 28 Q HN -0.622 7.613 8.270 -0.059 0.000 0.431 29 F N 2.692 122.300 119.950 -0.570 0.000 2.556 29 F HA 0.518 nan 4.527 nan 0.000 0.314 29 F C -2.306 173.216 175.800 -0.464 0.000 1.106 29 F CA -0.835 56.837 58.000 -0.548 0.000 0.911 29 F CB 4.634 43.187 39.000 -0.744 0.000 1.190 29 F HN 0.536 8.512 8.300 -0.541 0.000 0.448 30 T N 7.666 121.753 114.554 -0.779 0.000 2.807 30 T HA 0.594 nan 4.350 nan 0.000 0.279 30 T C -1.987 172.376 174.700 -0.562 0.000 0.993 30 T CA -0.610 61.208 62.100 -0.470 0.000 0.970 30 T CB 1.615 70.264 68.868 -0.365 0.000 0.950 30 T HN 0.292 7.803 8.240 -1.216 0.000 0.441 31 V N 6.137 125.860 119.914 -0.319 0.000 2.417 31 V HA 0.594 nan 4.120 nan 0.000 0.291 31 V C -1.701 174.220 176.094 -0.289 0.000 1.024 31 V CA -1.235 60.804 62.300 -0.435 0.000 0.861 31 V CB 2.023 33.325 31.823 -0.869 0.000 0.985 31 V HN 0.982 9.063 8.190 -0.181 0.000 0.436 32 H N 8.928 127.786 119.070 -0.353 0.000 2.673 32 H HA 0.601 nan 4.556 nan 0.000 0.293 32 H C -2.269 172.937 175.328 -0.203 0.000 1.065 32 H CA -2.630 53.282 56.048 -0.226 0.000 1.236 32 H CB 1.010 30.663 29.762 -0.182 0.000 1.389 32 H HN 0.792 8.937 8.280 -0.226 0.000 0.481 33 L N 7.585 128.650 121.223 -0.263 0.000 2.290 33 L HA 0.519 nan 4.340 nan 0.000 0.284 33 L C -2.166 174.562 176.870 -0.236 0.000 1.078 33 L CA -0.503 54.214 54.840 -0.206 0.000 0.815 33 L CB 1.909 43.956 42.059 -0.020 0.000 1.162 33 L HN 0.723 8.869 8.230 -0.141 0.000 0.435 34 K N 6.353 126.641 120.400 -0.186 0.000 2.292 34 K HA 0.524 nan 4.320 nan 0.000 0.257 34 K C -2.112 174.520 176.600 0.053 0.000 0.940 34 K CA -1.348 54.873 56.287 -0.111 0.000 0.811 34 K CB 2.564 34.974 32.500 -0.148 0.000 1.120 34 K HN 0.552 8.722 8.250 -0.133 0.000 0.428 35 H N 5.531 124.611 119.070 0.017 0.000 2.685 35 H HA 0.429 nan 4.556 nan 0.000 0.286 35 H C -0.161 175.189 175.328 0.035 0.000 1.102 35 H CA -0.765 55.322 56.048 0.064 0.000 1.254 35 H CB 0.824 30.652 29.762 0.109 0.000 1.397 35 H HN 0.684 9.068 8.280 0.173 0.000 0.473 36 V N 2.056 122.088 119.914 0.196 0.000 3.623 36 V HA 0.399 nan 4.120 nan 0.000 0.271 36 V C -0.237 175.955 176.094 0.162 0.000 1.248 36 V CA -0.615 61.767 62.300 0.137 0.000 1.156 36 V CB -0.810 31.047 31.823 0.056 0.000 0.870 36 V HN 0.355 8.594 8.190 0.082 0.000 0.453 37 G N 0.748 109.736 108.800 0.314 0.000 2.588 37 G HA2 0.161 nan 3.960 nan 0.000 0.278 37 G HA3 0.161 nan 3.960 nan 0.000 0.278 37 G C -1.909 173.077 174.900 0.143 0.000 1.307 37 G CA -0.705 44.537 45.100 0.236 0.000 1.016 37 G HN -0.617 7.894 8.290 0.444 0.045 0.503 38 K N -3.416 117.033 120.400 0.083 0.000 2.402 38 K HA 0.219 nan 4.320 nan 0.000 0.204 38 K C -0.160 176.432 176.600 -0.013 0.000 1.056 38 K CA -0.498 55.798 56.287 0.016 0.000 1.069 38 K CB 0.895 33.407 32.500 0.019 0.000 0.888 38 K HN -0.141 8.501 8.250 0.094 -0.335 0.546 39 M N 1.821 121.422 119.600 0.001 0.000 2.249 39 M HA 0.048 nan 4.480 nan 0.000 0.351 39 M C 0.103 176.343 176.300 -0.101 0.000 1.180 39 M CA -1.184 54.103 55.300 -0.021 0.000 1.127 39 M CB 0.092 32.703 32.600 0.018 0.000 1.546 39 M HN -0.532 8.174 8.290 0.070 -0.374 0.461 40 A N 2.155 124.936 122.820 -0.065 0.000 2.346 40 A HA 0.008 nan 4.320 nan 0.000 0.252 40 A C 0.794 178.341 177.584 -0.062 0.000 1.089 40 A CA -0.205 51.792 52.037 -0.068 0.000 0.797 40 A CB 0.520 19.509 19.000 -0.018 0.000 1.047 40 A HN 0.282 8.412 8.150 -0.033 0.000 0.494 41 K N -0.281 120.098 120.400 -0.034 0.000 2.283 41 K HA -0.330 nan 4.320 nan 0.000 0.202 41 K C 1.236 177.936 176.600 0.166 0.000 1.048 41 K CA 2.898 59.195 56.287 0.017 0.000 0.948 41 K CB -0.267 32.292 32.500 0.099 0.000 0.742 41 K HN 0.447 8.681 8.250 -0.027 0.000 0.458 42 S N -0.938 114.854 115.700 0.154 0.000 2.447 42 S HA -0.182 nan 4.470 nan 0.000 0.233 42 S C 0.852 175.587 174.600 0.225 0.000 1.006 42 S CA 1.719 60.046 58.200 0.213 0.000 0.957 42 S CB -0.291 62.982 63.200 0.122 0.000 0.773 42 S HN -0.006 8.345 8.310 0.094 0.015 0.507 43 A N 0.406 123.295 122.820 0.114 0.000 1.993 43 A HA 0.182 nan 4.320 nan 0.000 0.207 43 A C -0.835 176.747 177.584 -0.004 0.000 1.224 43 A CA 1.019 53.106 52.037 0.084 0.000 0.749 43 A CB 1.523 20.546 19.000 0.040 0.000 0.884 43 A HN -0.455 7.611 8.150 0.061 0.120 0.467 44 M N -1.551 117.945 119.600 -0.174 0.000 4.389 44 M HA 0.215 nan 4.480 nan 0.000 0.505 44 M C -2.181 173.726 176.300 -0.655 0.000 2.125 44 M CA -1.501 53.557 55.300 -0.403 0.000 0.468 44 M CB 1.630 34.148 32.600 -0.136 0.000 1.449 44 M HN -0.127 8.091 8.290 -0.121 0.000 0.568 45 G N -0.069 108.065 108.800 -1.109 0.000 2.572 45 G HA2 0.252 nan 3.960 nan 0.000 0.261 45 G HA3 0.252 nan 3.960 nan 0.000 0.261 45 G C -1.144 173.213 174.900 -0.905 0.000 1.197 45 G CA -0.286 44.392 45.100 -0.704 0.000 0.870 45 G HN -0.365 7.063 8.290 -1.437 0.000 0.548 46 H N -1.032 118.050 119.070 0.020 0.000 3.012 46 H HA 0.475 nan 4.556 nan 0.000 0.367 46 H C -1.654 173.835 175.328 0.269 0.000 1.211 46 H CA -0.829 55.307 56.048 0.148 0.000 1.139 46 H CB 4.202 34.072 29.762 0.181 0.000 1.838 46 H HN 0.175 8.582 8.280 0.212 0.000 0.550 47 N N -0.576 118.384 118.700 0.433 0.000 3.229 47 N HA 0.532 nan 4.740 nan 0.000 0.315 47 N C -2.349 173.423 175.510 0.435 0.000 1.520 47 N CA -1.234 52.049 53.050 0.389 0.000 0.769 47 N CB 2.709 41.398 38.487 0.337 0.000 1.766 47 N HN -0.124 8.521 8.380 0.443 0.000 0.618 48 W N -1.268 120.127 121.300 0.159 0.000 2.830 48 W HA 0.443 nan 4.660 nan 0.000 0.335 48 W C -2.534 173.961 176.519 -0.041 0.000 1.043 48 W CA -0.674 56.716 57.345 0.074 0.000 1.239 48 W CB 2.604 32.054 29.460 -0.018 0.000 1.378 48 W HN 0.160 8.604 8.180 0.439 0.000 0.456 49 V N 8.026 127.561 119.914 -0.631 0.000 2.656 49 V HA 0.750 nan 4.120 nan 0.000 0.307 49 V C -2.488 172.987 176.094 -1.032 0.000 1.051 49 V CA -1.702 60.173 62.300 -0.708 0.000 0.893 49 V CB 3.090 34.410 31.823 -0.838 0.000 0.999 49 V HN 0.750 8.450 8.190 -0.817 0.000 0.426 50 L N 8.018 128.818 121.223 -0.705 0.000 2.333 50 L HA 0.848 nan 4.340 nan 0.000 0.280 50 L C -2.182 174.566 176.870 -0.204 0.000 1.004 50 L CA -1.169 53.347 54.840 -0.540 0.000 0.820 50 L CB 3.372 45.063 42.059 -0.615 0.000 1.247 50 L HN 0.743 8.697 8.230 -0.459 0.000 0.416 51 T N 1.528 116.093 114.554 0.018 0.000 2.816 51 T HA 0.555 nan 4.350 nan 0.000 0.299 51 T C -1.235 173.613 174.700 0.247 0.000 1.230 51 T CA -1.745 60.436 62.100 0.134 0.000 1.007 51 T CB 3.389 72.384 68.868 0.212 0.000 1.289 51 T HN 0.823 9.104 8.240 0.068 0.000 0.508 52 K N 1.013 121.544 120.400 0.219 0.000 2.436 52 K HA -0.100 nan 4.320 nan 0.000 0.275 52 K C 1.361 177.983 176.600 0.037 0.000 0.999 52 K CA 1.119 57.489 56.287 0.138 0.000 0.980 52 K CB 0.290 32.829 32.500 0.065 0.000 0.919 52 K HN 0.474 8.821 8.250 0.161 0.000 0.484 53 E N 6.152 126.327 120.200 -0.043 0.000 2.147 53 E HA -0.417 nan 4.350 nan 0.000 0.199 53 E C 1.725 178.285 176.600 -0.067 0.000 1.005 53 E CA 3.465 59.833 56.400 -0.053 0.000 0.810 53 E CB -0.432 29.216 29.700 -0.087 0.000 0.736 53 E HN 0.856 9.139 8.360 -0.129 0.000 0.460 54 A N -2.160 120.621 122.820 -0.064 0.000 1.972 54 A HA -0.187 nan 4.320 nan 0.000 0.219 54 A C 1.388 178.924 177.584 -0.080 0.000 1.169 54 A CA 2.515 54.513 52.037 -0.066 0.000 0.635 54 A CB -0.642 18.326 19.000 -0.052 0.000 0.810 54 A HN 0.210 8.308 8.150 -0.067 0.012 0.446 55 D N -3.271 117.092 120.400 -0.061 0.000 2.349 55 D HA 0.119 nan 4.640 nan 0.000 0.215 55 D C 1.033 177.251 176.300 -0.136 0.000 1.016 55 D CA 1.096 55.054 54.000 -0.069 0.000 0.870 55 D CB 0.080 40.876 40.800 -0.008 0.000 0.917 55 D HN -0.222 7.983 8.370 -0.033 0.145 0.524 56 K N 0.473 120.743 120.400 -0.217 0.000 1.977 56 K HA -0.457 nan 4.320 nan 0.000 0.218 56 K C 1.248 177.393 176.600 -0.758 0.000 1.051 56 K CA 4.204 60.166 56.287 -0.542 0.000 0.953 56 K CB -0.197 31.981 32.500 -0.535 0.000 0.727 56 K HN -0.667 7.433 8.250 -0.156 0.057 0.445 57 E N -1.416 118.332 120.200 -0.753 0.000 2.160 57 E HA -0.306 nan 4.350 nan 0.000 0.195 57 E C 2.065 178.253 176.600 -0.687 0.000 0.991 57 E CA 2.736 58.478 56.400 -1.097 0.000 0.810 57 E CB -0.751 28.464 29.700 -0.807 0.000 0.742 57 E HN 0.343 8.390 8.360 -0.521 0.000 0.466 58 G N -0.790 107.771 108.800 -0.398 0.000 2.453 58 G HA2 -0.355 nan 3.960 nan 0.000 0.215 58 G HA3 -0.355 nan 3.960 nan 0.000 0.215 58 G C 1.126 175.903 174.900 -0.205 0.000 1.201 58 G CA 1.896 46.848 45.100 -0.246 0.000 0.784 58 G HN -0.137 7.919 8.290 -0.356 0.020 0.545 59 V N 3.422 123.243 119.914 -0.154 0.000 2.282 59 V HA -0.473 nan 4.120 nan 0.000 0.249 59 V C 2.325 178.397 176.094 -0.036 0.000 1.057 59 V CA 3.812 66.091 62.300 -0.034 0.000 1.032 59 V CB -0.854 31.047 31.823 0.130 0.000 0.645 59 V HN -0.021 8.067 8.190 -0.170 0.000 0.447 60 A N -2.616 120.095 122.820 -0.183 0.000 1.933 60 A HA -0.347 nan 4.320 nan 0.000 0.218 60 A C 2.114 179.571 177.584 -0.212 0.000 1.175 60 A CA 3.650 55.562 52.037 -0.208 0.000 0.628 60 A CB -0.711 17.795 19.000 -0.823 0.000 0.814 60 A HN 0.385 8.310 8.150 -0.367 0.005 0.444 61 T N 0.886 115.277 114.554 -0.271 0.000 2.976 61 T HA -0.129 nan 4.350 nan 0.000 0.257 61 T C 2.010 176.668 174.700 -0.070 0.000 1.051 61 T CA 4.547 66.555 62.100 -0.153 0.000 1.141 61 T CB -0.424 68.343 68.868 -0.169 0.000 0.881 61 T HN -0.360 7.554 8.240 -0.336 0.124 0.461 62 D N 1.905 122.264 120.400 -0.068 0.000 2.178 62 D HA -0.177 nan 4.640 nan 0.000 0.201 62 D C 2.246 178.545 176.300 -0.001 0.000 0.980 62 D CA 3.104 57.086 54.000 -0.032 0.000 0.842 62 D CB -0.661 40.117 40.800 -0.036 0.000 0.948 62 D HN -0.003 8.307 8.370 -0.099 0.000 0.472 63 G N -1.380 107.426 108.800 0.010 0.000 2.414 63 G HA2 -0.245 nan 3.960 nan 0.000 0.215 63 G HA3 -0.245 nan 3.960 nan 0.000 0.215 63 G C 1.357 176.344 174.900 0.144 0.000 1.188 63 G CA 1.344 46.480 45.100 0.060 0.000 0.783 63 G HN 0.073 8.340 8.290 -0.012 0.016 0.537 64 M N 2.691 122.344 119.600 0.089 0.000 2.149 64 M HA -0.405 nan 4.480 nan 0.000 0.261 64 M C 1.838 178.224 176.300 0.144 0.000 1.064 64 M CA 3.631 58.970 55.300 0.065 0.000 1.102 64 M CB 0.116 32.691 32.600 -0.043 0.000 1.369 64 M HN -0.203 8.108 8.290 0.035 0.000 0.408 65 N N -1.191 117.553 118.700 0.073 0.000 2.512 65 N HA -0.121 nan 4.740 nan 0.000 0.183 65 N C 0.454 175.994 175.510 0.050 0.000 1.073 65 N CA 1.967 55.049 53.050 0.052 0.000 0.911 65 N CB -0.425 38.072 38.487 0.016 0.000 0.964 65 N HN -0.103 8.298 8.380 0.040 0.003 0.447 66 A N -2.611 120.246 122.820 0.061 0.000 2.169 66 A HA 0.062 nan 4.320 nan 0.000 0.212 66 A C -0.369 177.178 177.584 -0.061 0.000 1.153 66 A CA 0.178 52.215 52.037 0.001 0.000 0.756 66 A CB 0.542 19.533 19.000 -0.014 0.000 0.813 66 A HN -0.269 7.752 8.150 0.100 0.189 0.471 67 G N -2.489 106.273 108.800 -0.063 0.000 2.712 67 G HA2 -0.246 nan 3.960 nan 0.000 0.686 67 G HA3 -0.246 nan 3.960 nan 0.000 0.686 67 G C -0.607 173.745 174.900 -0.913 0.000 1.321 67 G CA -0.753 44.172 45.100 -0.292 0.000 0.813 67 G HN -0.823 7.512 8.290 0.135 0.036 0.599 68 L N 0.877 121.464 121.223 -1.059 0.000 2.042 68 L HA -0.222 nan 4.340 nan 0.000 0.210 68 L C 1.786 178.382 176.870 -0.456 0.000 1.076 68 L CA 2.650 56.893 54.840 -0.995 0.000 0.749 68 L CB -0.522 41.299 42.059 -0.396 0.000 0.893 68 L HN 0.272 8.146 8.230 -0.594 0.000 0.432 69 A N -2.188 120.467 122.820 -0.275 0.000 2.015 69 A HA -0.142 nan 4.320 nan 0.000 0.219 69 A C 1.343 178.854 177.584 -0.121 0.000 1.163 69 A CA 2.415 54.366 52.037 -0.143 0.000 0.646 69 A CB -0.947 17.997 19.000 -0.095 0.000 0.806 69 A HN 0.319 8.308 8.150 -0.268 0.000 0.448 70 Q N -3.593 116.108 119.800 -0.165 0.000 2.365 70 Q HA 0.080 nan 4.340 nan 0.000 0.203 70 Q C -0.867 175.084 176.000 -0.082 0.000 0.929 70 Q CA -0.723 55.022 55.803 -0.098 0.000 0.948 70 Q CB -0.190 28.493 28.738 -0.093 0.000 1.043 70 Q HN -0.476 7.643 8.270 -0.234 0.011 0.505 71 D N -1.355 118.972 120.400 -0.122 0.000 2.772 71 D HA -0.417 nan 4.640 nan 0.000 0.233 71 D C -0.686 175.645 176.300 0.051 0.000 1.143 71 D CA 1.382 55.376 54.000 -0.011 0.000 0.700 71 D CB -1.997 38.885 40.800 0.136 0.000 1.076 71 D HN -0.060 7.991 8.370 -0.188 0.206 0.430 72 Y N -8.660 111.632 120.300 -0.015 0.000 3.108 72 Y HA -0.587 nan 4.550 nan 0.000 0.208 72 Y C -1.797 174.064 175.900 -0.065 0.000 1.245 72 Y CA 1.433 59.507 58.100 -0.042 0.000 1.171 72 Y CB -2.753 35.683 38.460 -0.041 0.000 1.331 72 Y HN -0.236 7.740 8.280 -0.472 0.021 0.534 73 V N -1.826 118.070 119.914 -0.029 0.000 2.569 73 V HA 0.126 nan 4.120 nan 0.000 0.301 73 V C -1.474 174.555 176.094 -0.108 0.000 1.044 73 V CA -2.642 59.572 62.300 -0.143 0.000 0.874 73 V CB 2.251 33.778 31.823 -0.494 0.000 1.002 73 V HN -0.852 7.290 8.190 -0.064 0.010 0.424 74 K N 8.018 128.381 120.400 -0.062 0.000 2.472 74 K HA -0.149 nan 4.320 nan 0.000 0.280 74 K C 0.070 176.647 176.600 -0.038 0.000 1.028 74 K CA 0.360 56.624 56.287 -0.039 0.000 1.045 74 K CB 1.329 33.813 32.500 -0.025 0.000 0.902 74 K HN 0.351 8.572 8.250 -0.049 0.000 0.478 75 A N 4.199 127.007 122.820 -0.020 0.000 2.548 75 A HA -0.109 nan 4.320 nan 0.000 0.247 75 A C 0.758 178.349 177.584 0.012 0.000 1.067 75 A CA 0.973 53.012 52.037 0.004 0.000 0.757 75 A CB -0.573 18.431 19.000 0.007 0.000 0.996 75 A HN 0.328 8.465 8.150 -0.021 0.000 0.504 76 G N 3.158 111.978 108.800 0.033 0.000 2.179 76 G HA2 -0.357 nan 3.960 nan 0.000 0.257 76 G HA3 -0.357 nan 3.960 nan 0.000 0.257 76 G C -0.367 174.547 174.900 0.023 0.000 1.010 76 G CA 0.082 45.202 45.100 0.033 0.000 0.736 76 G HN 0.340 8.663 8.290 0.055 0.000 0.513 77 D N 1.416 121.824 120.400 0.013 0.000 2.389 77 D HA -0.054 nan 4.640 nan 0.000 0.263 77 D C 1.586 177.896 176.300 0.016 0.000 1.255 77 D CA 0.150 54.153 54.000 0.005 0.000 0.914 77 D CB 0.735 41.527 40.800 -0.013 0.000 1.116 77 D HN -0.551 7.797 8.370 0.008 0.026 0.502 78 T N 3.125 117.688 114.554 0.015 0.000 2.849 78 T HA -0.189 nan 4.350 nan 0.000 0.270 78 T C 1.202 175.914 174.700 0.019 0.000 1.066 78 T CA 2.104 64.215 62.100 0.018 0.000 1.130 78 T CB -0.523 68.354 68.868 0.015 0.000 0.864 78 T HN 0.294 8.541 8.240 0.010 0.000 0.481 79 R N -0.476 120.034 120.500 0.016 0.000 2.276 79 R HA 0.075 nan 4.340 nan 0.000 0.203 79 R C 0.111 176.425 176.300 0.024 0.000 1.017 79 R CA 0.312 56.425 56.100 0.021 0.000 1.010 79 R CB 0.081 30.390 30.300 0.016 0.000 0.900 79 R HN -0.608 7.851 8.270 0.010 -0.183 0.469 80 V N 0.423 120.347 119.914 0.017 0.000 2.385 80 V HA 0.053 nan 4.120 nan 0.000 0.269 80 V C -0.065 176.022 176.094 -0.011 0.000 1.043 80 V CA 0.306 62.609 62.300 0.004 0.000 0.906 80 V CB -0.522 31.314 31.823 0.023 0.000 0.995 80 V HN -0.503 7.544 8.190 0.021 0.155 0.467 81 I N 7.653 128.174 120.570 -0.082 0.000 2.315 81 I HA -0.221 nan 4.170 nan 0.000 0.248 81 I C -0.871 175.138 176.117 -0.180 0.000 1.117 81 I CA 2.694 63.899 61.300 -0.158 0.000 1.404 81 I CB 0.684 38.497 38.000 -0.312 0.000 1.071 81 I HN 0.362 8.516 8.210 -0.093 0.000 0.419 82 A N -6.003 116.718 122.820 -0.165 0.000 2.599 82 A HA 0.315 nan 4.320 nan 0.000 0.294 82 A C -3.159 174.477 177.584 0.087 0.000 1.055 82 A CA 0.138 52.147 52.037 -0.045 0.000 0.683 82 A CB 1.930 20.860 19.000 -0.117 0.000 1.278 82 A HN -0.870 7.175 8.150 -0.176 0.000 0.412 83 H N -1.596 117.529 119.070 0.092 0.000 3.037 83 H HA 0.814 nan 4.556 nan 0.000 0.355 83 H C -1.147 174.293 175.328 0.187 0.000 1.263 83 H CA -1.497 54.626 56.048 0.126 0.000 1.129 83 H CB 3.103 32.880 29.762 0.024 0.000 1.861 83 H HN -0.126 8.127 8.280 -0.046 0.000 0.546 84 T N -3.430 111.312 114.554 0.314 0.000 2.884 84 T HA 0.272 nan 4.350 nan 0.000 0.277 84 T C -0.280 174.597 174.700 0.295 0.000 0.976 84 T CA -1.892 60.332 62.100 0.207 0.000 0.956 84 T CB 2.110 71.117 68.868 0.232 0.000 1.113 84 T HN 0.328 8.824 8.240 0.427 0.000 0.554 85 K N -0.856 119.666 120.400 0.203 0.000 2.107 85 K HA 0.153 nan 4.320 nan 0.000 0.251 85 K C -0.578 176.163 176.600 0.234 0.000 1.012 85 K CA -0.231 56.181 56.287 0.208 0.000 0.920 85 K CB 1.043 33.625 32.500 0.136 0.000 1.033 85 K HN -0.087 8.585 8.250 0.145 -0.334 0.478 86 V N 1.518 121.574 119.914 0.236 0.000 2.555 86 V HA 0.069 nan 4.120 nan 0.000 0.286 86 V C -0.205 176.020 176.094 0.219 0.000 1.044 86 V CA 0.825 63.296 62.300 0.284 0.000 1.026 86 V CB -0.154 31.888 31.823 0.366 0.000 0.981 86 V HN -0.183 8.451 8.190 0.201 -0.323 0.480 87 I N 2.077 122.785 120.570 0.230 0.000 2.957 87 I HA 0.841 nan 4.170 nan 0.000 0.310 87 I C -1.621 174.587 176.117 0.151 0.000 1.063 87 I CA -2.679 58.722 61.300 0.169 0.000 1.033 87 I CB 3.614 41.717 38.000 0.170 0.000 1.230 87 I HN 0.875 9.255 8.210 0.283 0.000 0.447 88 G N -1.329 107.455 108.800 -0.027 0.000 2.932 88 G HA2 0.646 nan 3.960 nan 0.000 0.283 88 G HA3 0.646 nan 3.960 nan 0.000 0.283 88 G C -1.312 173.163 174.900 -0.708 0.000 1.336 88 G CA -2.184 42.727 45.100 -0.315 0.000 1.056 88 G HN 0.024 8.617 8.290 -0.016 -0.312 0.522 89 G N -0.831 107.406 108.800 -0.939 0.000 2.321 89 G HA2 -0.325 nan 3.960 nan 0.000 0.237 89 G HA3 -0.325 nan 3.960 nan 0.000 0.237 89 G C 0.373 175.156 174.900 -0.196 0.000 1.282 89 G CA 0.719 45.469 45.100 -0.584 0.000 0.886 89 G HN -0.022 7.842 8.290 -0.710 0.000 0.528 90 G N 6.350 115.119 108.800 -0.052 0.000 2.168 90 G HA2 -0.407 nan 3.960 nan 0.000 0.263 90 G HA3 -0.407 nan 3.960 nan 0.000 0.263 90 G C -0.390 174.512 174.900 0.004 0.000 0.977 90 G CA 0.350 45.446 45.100 -0.006 0.000 0.659 90 G HN 0.274 8.576 8.290 0.020 0.000 0.533 91 E N -1.234 118.972 120.200 0.010 0.000 2.299 91 E HA 0.436 nan 4.350 nan 0.000 0.260 91 E C -2.092 174.542 176.600 0.057 0.000 0.944 91 E CA -1.697 54.722 56.400 0.032 0.000 0.815 91 E CB 2.748 32.464 29.700 0.026 0.000 1.252 91 E HN -0.611 7.707 8.360 0.002 0.044 0.418 92 S N -0.428 115.305 115.700 0.055 0.000 2.618 92 S HA 0.781 nan 4.470 nan 0.000 0.277 92 S C -1.205 173.440 174.600 0.074 0.000 1.138 92 S CA -1.249 56.970 58.200 0.031 0.000 0.844 92 S CB 2.613 65.817 63.200 0.007 0.000 1.127 92 S HN 0.074 8.420 8.310 0.060 0.000 0.474 93 D N -0.867 119.576 120.400 0.071 0.000 2.736 93 D HA 0.245 nan 4.640 nan 0.000 0.223 93 D C -2.164 174.198 176.300 0.103 0.000 1.231 93 D CA -0.159 53.898 54.000 0.095 0.000 0.818 93 D CB 3.777 44.632 40.800 0.092 0.000 1.587 93 D HN 0.314 8.691 8.370 0.013 0.000 0.463 94 S N 2.377 118.130 115.700 0.089 0.000 2.566 94 S HA 0.893 nan 4.470 nan 0.000 0.298 94 S C -1.997 172.603 174.600 0.001 0.000 1.083 94 S CA -1.256 56.969 58.200 0.042 0.000 0.978 94 S CB 3.218 66.426 63.200 0.013 0.000 1.073 94 S HN -0.015 8.335 8.310 0.067 0.000 0.491 95 V N 2.414 122.320 119.914 -0.014 0.000 2.709 95 V HA 0.433 nan 4.120 nan 0.000 0.308 95 V C -2.437 173.695 176.094 0.063 0.000 1.062 95 V CA -1.322 60.999 62.300 0.036 0.000 0.901 95 V CB 4.168 36.052 31.823 0.102 0.000 1.003 95 V HN 0.485 8.640 8.190 -0.058 0.000 0.425 96 T N 8.146 122.740 114.554 0.067 0.000 2.855 96 T HA 0.821 nan 4.350 nan 0.000 0.281 96 T C -0.716 174.095 174.700 0.186 0.000 1.007 96 T CA -0.879 61.243 62.100 0.038 0.000 1.009 96 T CB 1.196 70.033 68.868 -0.050 0.000 0.983 96 T HN 0.115 8.388 8.240 0.056 0.000 0.455 97 F N 1.363 121.343 119.950 0.050 0.000 2.643 97 F HA 0.398 nan 4.527 nan 0.000 0.314 97 F C -2.193 173.640 175.800 0.056 0.000 1.096 97 F CA -2.614 55.419 58.000 0.054 0.000 0.953 97 F CB 2.426 41.472 39.000 0.076 0.000 1.345 97 F HN 0.700 8.834 8.300 -0.277 0.000 0.468 98 D N 0.559 121.076 120.400 0.195 0.000 2.317 98 D HA 0.089 nan 4.640 nan 0.000 0.252 98 D C 1.432 177.814 176.300 0.137 0.000 1.174 98 D CA 0.540 54.589 54.000 0.080 0.000 0.866 98 D CB 0.061 40.914 40.800 0.089 0.000 1.127 98 D HN 0.125 8.675 8.370 0.300 0.000 0.467 99 V N 4.704 124.607 119.914 -0.017 0.000 2.720 99 V HA -0.304 nan 4.120 nan 0.000 0.256 99 V C 1.478 177.610 176.094 0.063 0.000 1.082 99 V CA 3.189 65.497 62.300 0.013 0.000 1.101 99 V CB -0.701 31.088 31.823 -0.057 0.000 0.693 99 V HN 0.232 8.276 8.190 -0.074 0.102 0.479 100 S N -1.178 114.555 115.700 0.056 0.000 2.500 100 S HA -0.299 nan 4.470 nan 0.000 0.239 100 S C 1.331 175.969 174.600 0.064 0.000 0.989 100 S CA 2.962 61.194 58.200 0.054 0.000 0.951 100 S CB -0.626 62.600 63.200 0.044 0.000 0.759 100 S HN 0.291 8.606 8.310 0.045 0.023 0.523 101 K N -0.437 120.013 120.400 0.084 0.000 2.366 101 K HA -0.075 nan 4.320 nan 0.000 0.198 101 K C -0.212 176.389 176.600 0.002 0.000 1.044 101 K CA 0.835 57.155 56.287 0.055 0.000 0.973 101 K CB 0.513 33.052 32.500 0.064 0.000 0.767 101 K HN -0.684 7.579 8.250 0.123 0.060 0.475 102 L N -2.410 118.811 121.223 -0.005 0.000 2.322 102 L HA 0.191 nan 4.340 nan 0.000 0.279 102 L C 0.296 177.248 176.870 0.137 0.000 1.036 102 L CA -1.070 53.742 54.840 -0.046 0.000 0.807 102 L CB 1.244 43.219 42.059 -0.140 0.000 1.226 102 L HN -0.419 7.675 8.230 0.044 0.162 0.433 103 T N 5.189 119.918 114.554 0.292 0.000 2.743 103 T HA 0.374 nan 4.350 nan 0.000 0.293 103 T C -2.004 172.805 174.700 0.181 0.000 0.945 103 T CA -1.748 60.470 62.100 0.197 0.000 1.030 103 T CB -0.233 68.739 68.868 0.173 0.000 0.912 103 T HN 0.557 9.128 8.240 0.552 0.000 0.483 104 P HA -0.186 nan 4.420 nan 0.000 0.261 104 P C 0.159 177.503 177.300 0.073 0.000 1.183 104 P CA 0.933 64.084 63.100 0.084 0.000 0.761 104 P CB -0.137 31.596 31.700 0.055 0.000 0.785 105 G N 2.895 111.737 108.800 0.069 0.000 2.175 105 G HA2 -0.442 nan 3.960 nan 0.000 0.244 105 G HA3 -0.442 nan 3.960 nan 0.000 0.244 105 G C -0.893 174.018 174.900 0.019 0.000 0.982 105 G CA -0.116 45.008 45.100 0.040 0.000 0.641 105 G HN 0.368 8.705 8.290 0.079 0.000 0.527 106 E N 1.356 121.576 120.200 0.033 0.000 2.175 106 E HA 0.209 nan 4.350 nan 0.000 0.278 106 E C -1.883 174.611 176.600 -0.176 0.000 0.969 106 E CA -1.523 54.803 56.400 -0.122 0.000 0.796 106 E CB 2.016 31.581 29.700 -0.225 0.000 1.104 106 E HN -0.437 7.951 8.360 0.120 0.044 0.395 107 A N 4.968 127.660 122.820 -0.214 0.000 2.363 107 A HA 0.294 nan 4.320 nan 0.000 0.270 107 A C -1.369 176.019 177.584 -0.327 0.000 1.121 107 A CA -0.359 51.599 52.037 -0.131 0.000 0.800 107 A CB 0.877 19.831 19.000 -0.078 0.000 1.052 107 A HN 0.372 8.398 8.150 -0.208 0.000 0.493 108 Y N 1.321 121.636 120.300 0.026 0.000 2.524 108 Y HA 0.420 nan 4.550 nan 0.000 0.344 108 Y C -1.560 174.352 175.900 0.019 0.000 1.012 108 Y CA -1.686 56.427 58.100 0.022 0.000 1.068 108 Y CB 4.385 42.861 38.460 0.027 0.000 1.249 108 Y HN 0.482 8.887 8.280 0.207 0.000 0.468 109 A N 0.811 123.733 122.820 0.170 0.000 2.309 109 A HA 0.746 nan 4.320 nan 0.000 0.298 109 A C -2.311 175.372 177.584 0.166 0.000 1.165 109 A CA -1.511 50.597 52.037 0.118 0.000 0.821 109 A CB 1.253 20.334 19.000 0.135 0.000 1.102 109 A HN 0.778 9.056 8.150 0.214 0.000 0.500 110 Y N -0.890 119.433 120.300 0.039 0.000 2.485 110 Y HA 1.076 nan 4.550 nan 0.000 0.345 110 Y C -2.594 173.319 175.900 0.021 0.000 0.998 110 Y CA -3.549 54.354 58.100 -0.328 0.000 1.059 110 Y CB 2.037 40.000 38.460 -0.827 0.000 1.234 110 Y HN 0.678 8.768 8.280 -0.315 0.000 0.461 111 F N -3.532 116.422 119.950 0.007 0.000 2.807 111 F HA 0.618 nan 4.527 nan 0.000 0.316 111 F C -2.529 173.393 175.800 0.202 0.000 1.162 111 F CA -2.069 56.041 58.000 0.183 0.000 0.910 111 F CB 2.148 41.248 39.000 0.167 0.000 1.314 111 F HN 0.243 8.103 8.300 -0.734 0.000 0.454 112 C N 1.078 120.574 119.300 0.326 0.000 2.285 112 C HA 0.419 nan 4.460 nan 0.000 0.335 112 C C -0.048 175.218 174.990 0.461 0.000 1.267 112 C CA -2.128 57.073 59.018 0.305 0.000 1.762 112 C CB -0.271 27.681 27.740 0.353 0.000 2.365 112 C HN 0.126 8.611 8.230 0.425 0.000 0.527 113 S N 7.164 123.065 115.700 0.336 0.000 2.634 113 S HA 0.081 nan 4.470 nan 0.000 0.221 113 S C 0.292 174.986 174.600 0.156 0.000 0.952 113 S CA -0.355 58.044 58.200 0.333 0.000 0.930 113 S CB 0.371 63.720 63.200 0.248 0.000 0.780 113 S HN 0.361 9.120 8.310 0.222 -0.316 0.498 114 F N 5.438 125.361 119.950 -0.046 0.000 2.572 114 F HA -0.013 nan 4.527 nan 0.000 0.370 114 F C -2.268 173.273 175.800 -0.432 0.000 1.103 114 F CA -0.647 57.094 58.000 -0.433 0.000 1.286 114 F CB 1.088 39.715 39.000 -0.622 0.000 1.105 114 F HN -0.985 7.440 8.300 0.344 0.081 0.583 115 P HA -0.226 nan 4.420 nan 0.000 0.257 115 P C -1.144 176.219 177.300 0.105 0.000 1.162 115 P CA 1.652 64.547 63.100 -0.342 0.000 0.762 115 P CB -0.409 30.977 31.700 -0.523 0.000 0.753 116 G N 1.187 110.097 108.800 0.184 0.000 2.184 116 G HA2 -0.346 nan 3.960 nan 0.000 0.264 116 G HA3 -0.346 nan 3.960 nan 0.000 0.264 116 G C 0.450 175.526 174.900 0.294 0.000 0.975 116 G CA 0.700 45.927 45.100 0.212 0.000 0.642 116 G HN 0.491 8.875 8.290 0.156 0.000 0.536 117 H N -1.877 117.302 119.070 0.181 0.000 2.553 117 H HA 0.186 nan 4.556 nan 0.000 0.276 117 H C 1.586 177.037 175.328 0.205 0.000 0.979 117 H CA 0.559 56.730 56.048 0.205 0.000 1.268 117 H CB 0.863 30.839 29.762 0.356 0.000 1.450 117 H HN -0.070 8.453 8.280 0.493 0.053 0.527 118 W N -0.012 121.455 121.300 0.279 0.000 2.331 118 W HA -0.450 nan 4.660 nan 0.000 0.291 118 W C -0.296 176.286 176.519 0.104 0.000 1.214 118 W CA 3.619 61.101 57.345 0.229 0.000 1.228 118 W CB -1.326 28.197 29.460 0.105 0.000 1.135 118 W HN -0.104 8.407 8.180 0.551 0.000 0.537 119 A N -0.626 121.782 122.820 -0.686 0.000 2.021 119 A HA -0.143 nan 4.320 nan 0.000 0.216 119 A C 0.378 177.798 177.584 -0.273 0.000 1.163 119 A CA 1.394 52.991 52.037 -0.734 0.000 0.676 119 A CB -0.673 17.686 19.000 -1.068 0.000 0.818 119 A HN -0.271 7.328 8.150 -0.864 0.032 0.453 120 M N -2.399 117.107 119.600 -0.157 0.000 2.556 120 M HA -0.063 nan 4.480 nan 0.000 0.264 120 M C 0.098 176.432 176.300 0.057 0.000 1.163 120 M CA 1.010 56.267 55.300 -0.072 0.000 1.186 120 M CB 2.213 34.745 32.600 -0.114 0.000 1.321 120 M HN -0.757 7.432 8.290 -0.168 0.000 0.485 121 H N 2.179 121.236 119.070 -0.022 0.000 2.914 121 H HA 0.053 nan 4.556 nan 0.000 0.264 121 H C -2.010 173.436 175.328 0.197 0.000 1.433 121 H CA -0.753 55.266 56.048 -0.048 0.000 1.342 121 H CB -0.559 29.150 29.762 -0.089 0.000 1.582 121 H HN 0.159 8.548 8.280 0.181 0.000 0.525 122 K N 2.051 122.648 120.400 0.328 0.000 2.614 122 K HA 0.689 nan 4.320 nan 0.000 0.293 122 K C -2.180 174.483 176.600 0.104 0.000 1.045 122 K CA -1.407 55.069 56.287 0.316 0.000 0.880 122 K CB 3.914 36.528 32.500 0.190 0.000 1.552 122 K HN -0.499 7.939 8.250 0.313 0.000 0.404 123 G N -2.179 106.310 108.800 -0.518 0.000 2.489 123 G HA2 0.359 nan 3.960 nan 0.000 0.305 123 G HA3 0.359 nan 3.960 nan 0.000 0.305 123 G C -2.682 171.632 174.900 -0.977 0.000 1.311 123 G CA 0.624 45.264 45.100 -0.766 0.000 0.813 123 G HN 0.209 8.127 8.290 -0.620 0.000 0.480 124 T N 1.359 115.612 114.554 -0.502 0.000 2.841 124 T HA 0.821 nan 4.350 nan 0.000 0.283 124 T C -1.995 172.820 174.700 0.191 0.000 1.000 124 T CA -0.205 61.814 62.100 -0.135 0.000 0.977 124 T CB 2.306 71.152 68.868 -0.036 0.000 0.979 124 T HN 0.061 8.134 8.240 -0.278 0.000 0.446 125 L N 4.228 125.634 121.223 0.305 0.000 2.342 125 L HA 0.985 nan 4.340 nan 0.000 0.271 125 L C -2.937 174.095 176.870 0.272 0.000 1.008 125 L CA -1.626 53.425 54.840 0.351 0.000 0.818 125 L CB 3.014 45.324 42.059 0.418 0.000 1.296 125 L HN 0.848 9.119 8.230 0.251 0.110 0.427 126 K N 0.873 121.385 120.400 0.188 0.000 2.556 126 K HA 0.443 nan 4.320 nan 0.000 0.274 126 K C -2.050 174.600 176.600 0.083 0.000 0.966 126 K CA -1.641 54.752 56.287 0.175 0.000 0.865 126 K CB 3.478 36.051 32.500 0.122 0.000 1.444 126 K HN 0.367 8.702 8.250 0.141 0.000 0.433 127 L N -0.245 121.028 121.223 0.083 0.000 2.461 127 L HA 0.099 nan 4.340 nan 0.000 0.272 127 L C 0.438 177.322 176.870 0.025 0.000 1.197 127 L CA -0.318 54.538 54.840 0.026 0.000 0.836 127 L CB -0.266 41.821 42.059 0.046 0.000 1.105 127 L HN 0.573 8.887 8.230 0.140 0.000 0.477 128 S N 3.428 119.133 115.700 0.009 0.000 2.552 128 S HA -0.109 nan 4.470 nan 0.000 0.289 128 S C -1.176 173.438 174.600 0.024 0.000 1.304 128 S CA 0.680 58.891 58.200 0.018 0.000 1.063 128 S CB 0.782 63.992 63.200 0.016 0.000 0.848 128 S HN 0.095 8.401 8.310 -0.006 0.000 0.499 129 N N 0.000 118.716 118.700 0.026 0.000 1.763 129 N HA 0.000 nan 4.740 nan 0.000 0.220 129 N CA 0.000 53.065 53.050 0.024 0.000 0.885 129 N CB 0.000 38.499 38.487 0.021 0.000 1.341 129 N HN 0.000 8.397 8.380 0.028 0.000 0.667