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 2vlp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESKRNKPGK ATGKGKPVGD KWLDDAGKDS GAPIPDRIAD KLRDKEFKSF DATA SEQUENCE DDFAKAVWEE VSKDPELSKN LNPSNKSSVS KGYSPFTPKN QQVGGRKVYE DATA SEQUENCE LHHDKPISQG GEVYDMDNIR VTTPKRHIDI HRGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 E N 1.707 121.906 120.200 -0.001 0.000 2.183 2 E HA 0.666 5.013 4.350 -0.006 0.000 0.271 2 E C -0.294 176.305 176.600 -0.002 0.000 0.919 2 E CA -1.040 55.362 56.400 0.003 0.000 0.781 2 E CB 2.150 31.855 29.700 0.010 0.000 1.140 2 E HN 0.873 nan 8.360 nan 0.000 0.402 3 S N 2.038 117.738 115.700 0.000 0.000 2.481 3 S HA -0.003 4.463 4.470 -0.006 0.000 0.282 3 S C 0.915 175.511 174.600 -0.007 0.000 1.243 3 S CA 0.001 58.195 58.200 -0.010 0.000 1.078 3 S CB 0.196 63.396 63.200 0.000 0.000 0.916 3 S HN 0.433 nan 8.310 nan 0.000 0.495 4 K N 3.678 124.056 120.400 -0.037 0.000 2.148 4 K HA -0.116 4.200 4.320 -0.006 0.000 0.204 4 K C 2.245 178.828 176.600 -0.028 0.000 1.050 4 K CA 1.320 57.588 56.287 -0.031 0.000 0.942 4 K CB -0.076 32.378 32.500 -0.076 0.000 0.724 4 K HN 0.749 nan 8.250 nan 0.000 0.446 5 R N 0.533 120.982 120.500 -0.085 0.000 2.237 5 R HA -0.009 4.327 4.340 -0.006 0.000 0.219 5 R C 0.851 177.207 176.300 0.092 0.000 1.080 5 R CA 1.216 57.278 56.100 -0.064 0.000 0.995 5 R CB -0.140 30.083 30.300 -0.127 0.000 0.875 5 R HN 0.052 nan 8.270 nan 0.000 0.462 6 N N 0.534 119.283 118.700 0.083 0.000 2.280 6 N HA 0.081 4.817 4.740 -0.006 0.000 0.192 6 N C -0.650 174.940 175.510 0.134 0.000 1.109 6 N CA 0.351 53.469 53.050 0.113 0.000 0.855 6 N CB 0.579 39.110 38.487 0.074 0.000 0.974 6 N HN 0.291 nan 8.380 nan 0.000 0.482 7 K N 0.824 121.319 120.400 0.158 0.000 2.208 7 K HA 0.458 4.774 4.320 -0.006 0.000 0.247 7 K C -2.557 174.191 176.600 0.248 0.000 0.953 7 K CA -1.859 54.523 56.287 0.159 0.000 0.837 7 K CB 1.416 33.986 32.500 0.116 0.000 1.131 7 K HN -0.182 nan 8.250 nan 0.000 0.431 8 P HA 0.086 nan 4.420 nan 0.000 0.269 8 P C -0.447 176.896 177.300 0.071 0.000 1.217 8 P CA -0.117 63.049 63.100 0.109 0.000 0.783 8 P CB 0.667 32.390 31.700 0.038 0.000 0.898 9 G N -0.112 108.549 108.800 -0.232 0.000 2.495 9 G HA2 0.468 4.424 3.960 -0.006 0.000 0.294 9 G HA3 0.468 4.424 3.960 -0.006 0.000 0.294 9 G C -1.946 172.682 174.900 -0.454 0.000 1.397 9 G CA -0.589 44.341 45.100 -0.284 0.000 0.790 9 G HN 0.465 nan 8.290 nan 0.000 0.486 10 K N 0.238 120.515 120.400 -0.205 0.000 2.274 10 K HA 0.673 4.989 4.320 -0.006 0.000 0.262 10 K C 0.201 176.818 176.600 0.029 0.000 0.961 10 K CA -0.509 55.730 56.287 -0.079 0.000 0.833 10 K CB 1.529 34.014 32.500 -0.026 0.000 1.102 10 K HN 0.807 nan 8.250 nan 0.000 0.436 11 A N 2.799 125.718 122.820 0.165 0.000 2.477 11 A HA 0.287 4.603 4.320 -0.006 0.000 0.246 11 A C 0.100 177.762 177.584 0.130 0.000 1.078 11 A CA 0.124 52.273 52.037 0.186 0.000 0.770 11 A CB 0.101 19.317 19.000 0.361 0.000 1.011 11 A HN 0.845 nan 8.150 nan 0.000 0.494 12 T N -0.785 113.823 114.554 0.090 0.000 2.838 12 T HA 0.880 5.226 4.350 -0.006 0.000 0.292 12 T C 0.142 174.876 174.700 0.056 0.000 1.113 12 T CA 0.005 62.146 62.100 0.069 0.000 1.008 12 T CB 1.344 70.245 68.868 0.055 0.000 1.259 12 T HN 2.633 nan 8.240 nan 0.000 0.520 13 G N 0.587 109.414 108.800 0.044 0.000 2.661 13 G HA2 -0.032 3.924 3.960 -0.006 0.000 0.685 13 G HA3 -0.032 3.924 3.960 -0.006 0.000 0.685 13 G C -0.183 174.736 174.900 0.030 0.000 1.298 13 G CA -0.058 45.063 45.100 0.035 0.000 0.855 13 G HN 0.877 nan 8.290 nan 0.000 0.560 14 K N 0.249 120.661 120.400 0.020 0.000 2.365 14 K HA 0.463 4.780 4.320 -0.006 0.000 0.195 14 K C 1.591 178.187 176.600 -0.006 0.000 1.079 14 K CA 0.740 57.032 56.287 0.007 0.000 0.979 14 K CB 0.517 33.020 32.500 0.004 0.000 0.929 14 K HN 2.141 nan 8.250 nan 0.000 0.523 15 G N 2.176 110.976 108.800 -0.000 0.000 2.692 15 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.248 15 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.248 15 G C -0.864 174.022 174.900 -0.024 0.000 1.340 15 G CA -0.320 44.770 45.100 -0.017 0.000 0.896 15 G HN 0.155 nan 8.290 nan 0.000 0.570 16 K N 0.217 120.591 120.400 -0.044 0.000 2.477 16 K HA 0.485 4.801 4.320 -0.006 0.000 0.255 16 K C -2.882 173.676 176.600 -0.070 0.000 0.952 16 K CA -1.808 54.458 56.287 -0.035 0.000 0.826 16 K CB 2.670 35.169 32.500 -0.002 0.000 1.331 16 K HN 0.266 nan 8.250 nan 0.000 0.437 17 P HA -0.034 nan 4.420 nan 0.000 0.264 17 P C -0.756 176.508 177.300 -0.060 0.000 1.193 17 P CA -0.233 62.830 63.100 -0.062 0.000 0.763 17 P CB 0.532 32.213 31.700 -0.031 0.000 0.810 18 V N 0.874 120.731 119.914 -0.096 0.000 3.130 18 V HA 0.951 5.067 4.120 -0.006 0.000 0.310 18 V C 0.072 176.159 176.094 -0.012 0.000 1.158 18 V CA -0.775 61.498 62.300 -0.046 0.000 1.029 18 V CB 1.816 33.551 31.823 -0.147 0.000 1.057 18 V HN 0.592 nan 8.190 nan 0.000 0.436 19 G N 0.684 109.524 108.800 0.066 0.000 2.557 19 G HA2 0.474 4.430 3.960 -0.006 0.000 0.302 19 G HA3 0.474 4.430 3.960 -0.006 0.000 0.302 19 G C 0.091 175.056 174.900 0.108 0.000 1.311 19 G CA 0.224 45.364 45.100 0.067 0.000 1.030 19 G HN 1.072 nan 8.290 nan 0.000 0.509 20 D N -1.869 118.584 120.400 0.088 0.000 2.363 20 D HA -0.057 4.579 4.640 -0.006 0.000 0.220 20 D C 1.376 177.756 176.300 0.133 0.000 0.994 20 D CA 0.538 54.601 54.000 0.105 0.000 0.890 20 D CB 0.096 40.937 40.800 0.067 0.000 0.906 20 D HN 0.448 nan 8.370 nan 0.000 0.530 21 K N -0.649 119.828 120.400 0.129 0.000 2.493 21 K HA 0.155 4.471 4.320 -0.006 0.000 0.207 21 K C 1.119 177.807 176.600 0.148 0.000 1.033 21 K CA -0.776 55.581 56.287 0.116 0.000 1.161 21 K CB -0.884 31.661 32.500 0.075 0.000 0.873 21 K HN 0.182 nan 8.250 nan 0.000 0.491 22 W N 1.258 122.559 121.300 0.001 0.000 2.292 22 W HA -0.228 4.428 4.660 -0.007 0.000 0.304 22 W C 0.632 177.144 176.519 -0.012 0.000 1.228 22 W CA 1.597 58.939 57.345 -0.005 0.000 1.241 22 W CB -0.156 29.295 29.460 -0.016 0.000 1.142 22 W HN 0.197 nan 8.180 nan 0.000 0.520 23 L N 0.683 121.678 121.223 -0.379 0.000 2.291 23 L HA -0.136 4.200 4.340 -0.006 0.000 0.214 23 L C 2.015 178.741 176.870 -0.240 0.000 1.120 23 L CA 1.245 55.677 54.840 -0.680 0.000 0.799 23 L CB -0.811 40.775 42.059 -0.788 0.000 0.925 23 L HN -0.107 nan 8.230 nan 0.000 0.446 24 D N 0.194 120.545 120.400 -0.080 0.000 2.182 24 D HA -0.191 4.445 4.640 -0.006 0.000 0.201 24 D C 1.616 177.920 176.300 0.006 0.000 0.986 24 D CA 1.103 55.105 54.000 0.005 0.000 0.847 24 D CB -0.190 40.627 40.800 0.028 0.000 0.942 24 D HN 0.268 nan 8.370 nan 0.000 0.467 25 D N 0.199 120.588 120.400 -0.018 0.000 2.310 25 D HA -0.031 4.605 4.640 -0.006 0.000 0.212 25 D C 1.882 178.185 176.300 0.004 0.000 0.965 25 D CA 0.639 54.645 54.000 0.011 0.000 0.879 25 D CB -0.137 40.695 40.800 0.053 0.000 0.921 25 D HN 0.158 nan 8.370 nan 0.000 0.510 26 A N 0.636 123.429 122.820 -0.045 0.000 2.070 26 A HA 0.016 4.332 4.320 -0.006 0.000 0.220 26 A C 2.213 179.852 177.584 0.092 0.000 1.159 26 A CA 1.549 53.602 52.037 0.026 0.000 0.656 26 A CB -0.532 18.492 19.000 0.041 0.000 0.800 26 A HN 0.282 nan 8.150 nan 0.000 0.453 27 G N -0.467 108.379 108.800 0.077 0.000 3.042 27 G HA2 0.253 4.210 3.960 -0.006 0.000 0.212 27 G HA3 0.253 4.210 3.960 -0.006 0.000 0.212 27 G C 0.535 175.464 174.900 0.048 0.000 1.166 27 G CA 0.462 45.600 45.100 0.064 0.000 0.767 27 G HN 0.704 nan 8.290 nan 0.000 0.546 28 K N -0.603 119.826 120.400 0.048 0.000 2.433 28 K HA 0.501 4.817 4.320 -0.006 0.000 0.252 28 K C -0.526 176.101 176.600 0.045 0.000 1.015 28 K CA -0.584 55.727 56.287 0.040 0.000 0.860 28 K CB 1.808 34.329 32.500 0.035 0.000 1.359 28 K HN -0.096 nan 8.250 nan 0.000 0.452 29 D N 0.290 120.712 120.400 0.037 0.000 3.845 29 D HA -0.218 4.418 4.640 -0.006 0.000 0.144 29 D C 0.307 176.634 176.300 0.044 0.000 0.889 29 D CA 1.821 55.843 54.000 0.037 0.000 1.096 29 D CB -1.160 39.665 40.800 0.042 0.000 0.515 29 D HN 0.581 nan 8.370 nan 0.000 0.525 30 S N 1.497 117.230 115.700 0.055 0.000 2.575 30 S HA 0.487 4.953 4.470 -0.006 0.000 0.237 30 S C 0.687 175.342 174.600 0.091 0.000 0.975 30 S CA 0.805 59.044 58.200 0.066 0.000 0.960 30 S CB 0.678 63.914 63.200 0.060 0.000 0.822 30 S HN 0.887 nan 8.310 nan 0.000 0.472 31 G N 1.382 110.235 108.800 0.089 0.000 2.757 31 G HA2 0.142 4.098 3.960 -0.006 0.000 0.638 31 G HA3 0.142 4.098 3.960 -0.006 0.000 0.638 31 G C -0.325 174.640 174.900 0.108 0.000 1.344 31 G CA -0.705 44.457 45.100 0.103 0.000 0.855 31 G HN 0.705 nan 8.290 nan 0.000 0.537 32 A N 1.405 124.289 122.820 0.106 0.000 2.316 32 A HA 0.881 5.197 4.320 -0.006 0.000 0.284 32 A C -1.215 176.545 177.584 0.293 0.000 1.115 32 A CA -0.531 51.624 52.037 0.197 0.000 0.812 32 A CB 0.751 19.762 19.000 0.018 0.000 1.064 32 A HN 0.832 nan 8.150 nan 0.000 0.489 33 P HA 0.216 nan 4.420 nan 0.000 0.276 33 P C -0.406 177.032 177.300 0.230 0.000 1.261 33 P CA -0.376 62.844 63.100 0.201 0.000 0.800 33 P CB 0.517 32.285 31.700 0.113 0.000 1.066 34 I N 1.418 122.050 120.570 0.103 0.000 2.598 34 I HA 0.081 4.247 4.170 -0.006 0.000 0.284 34 I C -1.964 174.053 176.117 -0.166 0.000 1.140 34 I CA -2.021 59.275 61.300 -0.006 0.000 1.420 34 I CB -0.610 37.399 38.000 0.016 0.000 1.387 34 I HN 0.145 nan 8.210 nan 0.000 0.553 35 P HA -0.001 nan 4.420 nan 0.000 0.265 35 P C 0.423 177.566 177.300 -0.263 0.000 1.193 35 P CA -0.040 62.774 63.100 -0.477 0.000 0.765 35 P CB 0.459 31.704 31.700 -0.759 0.000 0.823 36 D N 4.137 124.427 120.400 -0.184 0.000 2.158 36 D HA -0.224 4.412 4.640 -0.006 0.000 0.197 36 D C 1.353 177.587 176.300 -0.110 0.000 0.995 36 D CA 1.701 55.634 54.000 -0.112 0.000 0.846 36 D CB -0.480 40.272 40.800 -0.080 0.000 0.941 36 D HN 0.338 nan 8.370 nan 0.000 0.456 37 R N -0.387 120.028 120.500 -0.142 0.000 2.115 37 R HA 0.012 4.349 4.340 -0.006 0.000 0.226 37 R C 2.266 178.492 176.300 -0.123 0.000 1.100 37 R CA 0.570 56.599 56.100 -0.118 0.000 0.980 37 R CB -0.107 30.119 30.300 -0.123 0.000 0.875 37 R HN 0.229 nan 8.270 nan 0.000 0.445 38 I N 0.948 121.411 120.570 -0.178 0.000 2.142 38 I HA -0.220 3.946 4.170 -0.006 0.000 0.240 38 I C 2.562 178.623 176.117 -0.093 0.000 1.078 38 I CA 1.377 62.574 61.300 -0.172 0.000 1.343 38 I CB -1.551 36.288 38.000 -0.269 0.000 1.046 38 I HN 0.107 nan 8.210 nan 0.000 0.405 39 A N 0.715 123.493 122.820 -0.070 0.000 1.917 39 A HA -0.248 4.068 4.320 -0.006 0.000 0.219 39 A C 1.996 179.586 177.584 0.011 0.000 1.182 39 A CA 2.190 54.227 52.037 -0.001 0.000 0.633 39 A CB -0.749 18.250 19.000 -0.001 0.000 0.819 39 A HN 0.390 nan 8.150 nan 0.000 0.448 40 D N -0.248 120.141 120.400 -0.018 0.000 2.144 40 D HA -0.113 4.523 4.640 -0.006 0.000 0.199 40 D C 1.884 178.185 176.300 0.002 0.000 0.984 40 D CA 1.157 55.151 54.000 -0.010 0.000 0.834 40 D CB -0.131 40.653 40.800 -0.027 0.000 0.955 40 D HN 0.331 nan 8.370 nan 0.000 0.465 41 K N 0.076 120.471 120.400 -0.008 0.000 2.167 41 K HA 0.073 4.389 4.320 -0.006 0.000 0.203 41 K C 2.167 178.797 176.600 0.050 0.000 1.052 41 K CA 0.300 56.590 56.287 0.004 0.000 0.956 41 K CB 0.057 32.545 32.500 -0.020 0.000 0.735 41 K HN 0.267 nan 8.250 nan 0.000 0.451 42 L N 0.272 121.548 121.223 0.088 0.000 2.463 42 L HA 0.116 4.452 4.340 -0.006 0.000 0.219 42 L C 1.335 178.357 176.870 0.253 0.000 1.088 42 L CA -0.187 54.790 54.840 0.230 0.000 0.849 42 L CB -0.005 42.205 42.059 0.250 0.000 1.012 42 L HN 0.076 nan 8.230 nan 0.000 0.468 43 R N 1.597 122.188 120.500 0.152 0.000 2.585 43 R HA -0.120 4.217 4.340 -0.006 0.000 0.275 43 R C -0.125 176.231 176.300 0.093 0.000 1.018 43 R CA 0.786 56.960 56.100 0.124 0.000 1.072 43 R CB 0.235 30.578 30.300 0.072 0.000 0.953 43 R HN 0.239 nan 8.270 nan 0.000 0.419 44 D N 0.871 121.323 120.400 0.087 0.000 2.911 44 D HA -0.159 4.477 4.640 -0.006 0.000 0.199 44 D C -0.759 175.542 176.300 0.002 0.000 1.041 44 D CA 1.352 55.374 54.000 0.037 0.000 1.013 44 D CB -0.475 40.334 40.800 0.015 0.000 1.093 44 D HN 0.625 nan 8.370 nan 0.000 0.431 45 K N 0.900 121.312 120.400 0.020 0.000 2.118 45 K HA 0.373 4.689 4.320 -0.006 0.000 0.264 45 K C 0.461 176.881 176.600 -0.301 0.000 1.000 45 K CA -0.317 55.869 56.287 -0.169 0.000 0.929 45 K CB 1.663 34.008 32.500 -0.259 0.000 1.021 45 K HN 0.096 nan 8.250 nan 0.000 0.463 46 E N 2.183 122.110 120.200 -0.455 0.000 2.231 46 E HA 0.300 4.647 4.350 -0.006 0.000 0.277 46 E C -1.327 174.864 176.600 -0.681 0.000 0.999 46 E CA -0.529 55.636 56.400 -0.391 0.000 0.827 46 E CB 0.665 30.227 29.700 -0.229 0.000 1.101 46 E HN 0.267 nan 8.360 nan 0.000 0.393 47 F N 2.222 122.044 119.950 -0.213 0.000 2.577 47 F HA 0.322 4.845 4.527 -0.006 0.000 0.318 47 F C 0.863 176.618 175.800 -0.076 0.000 1.065 47 F CA -0.962 56.973 58.000 -0.108 0.000 0.929 47 F CB 1.578 40.559 39.000 -0.031 0.000 1.237 47 F HN 0.371 nan 8.300 nan 0.000 0.468 48 K N 0.312 120.831 120.400 0.198 0.000 2.296 48 K HA 0.139 4.455 4.320 -0.006 0.000 0.200 48 K C 0.024 176.767 176.600 0.238 0.000 1.048 48 K CA 0.519 56.898 56.287 0.155 0.000 0.966 48 K CB -0.309 32.263 32.500 0.121 0.000 0.754 48 K HN 0.654 nan 8.250 nan 0.000 0.466 49 S N -2.201 113.719 115.700 0.366 0.000 2.627 49 S HA 0.257 4.723 4.470 -0.006 0.000 0.268 49 S C 0.281 175.206 174.600 0.542 0.000 1.130 49 S CA -0.872 57.580 58.200 0.420 0.000 0.819 49 S CB -0.191 63.163 63.200 0.256 0.000 1.100 49 S HN -0.078 nan 8.310 nan 0.000 0.465 50 F N 1.728 121.827 119.950 0.248 0.000 2.161 50 F HA -0.017 4.507 4.527 -0.005 0.000 0.300 50 F C 1.699 177.632 175.800 0.221 0.000 1.089 50 F CA 2.187 60.276 58.000 0.147 0.000 1.282 50 F CB -0.396 38.581 39.000 -0.038 0.000 1.010 50 F HN 0.699 nan 8.300 nan 0.000 0.485 51 D N 0.003 120.500 120.400 0.162 0.000 2.144 51 D HA -0.199 4.437 4.640 -0.006 0.000 0.199 51 D C 1.878 178.203 176.300 0.041 0.000 0.984 51 D CA 1.621 55.660 54.000 0.065 0.000 0.834 51 D CB -0.575 40.292 40.800 0.112 0.000 0.955 51 D HN 0.396 nan 8.370 nan 0.000 0.465 52 D N -0.598 119.883 120.400 0.134 0.000 2.097 52 D HA -0.174 4.462 4.640 -0.006 0.000 0.195 52 D C 1.875 178.241 176.300 0.110 0.000 0.989 52 D CA 0.561 54.664 54.000 0.170 0.000 0.827 52 D CB -0.263 40.693 40.800 0.259 0.000 0.966 52 D HN 0.111 nan 8.370 nan 0.000 0.456 53 F N 1.036 120.908 119.950 -0.131 0.000 2.091 53 F HA -0.182 4.341 4.527 -0.006 0.000 0.299 53 F C 2.101 177.568 175.800 -0.555 0.000 1.103 53 F CA 2.029 59.654 58.000 -0.626 0.000 1.228 53 F CB -0.623 38.023 39.000 -0.591 0.000 0.984 53 F HN 0.033 nan 8.300 nan 0.000 0.477 54 A N 0.203 122.669 122.820 -0.590 0.000 1.902 54 A HA -0.217 4.099 4.320 -0.006 0.000 0.217 54 A C 2.326 179.709 177.584 -0.335 0.000 1.181 54 A CA 1.765 53.457 52.037 -0.575 0.000 0.623 54 A CB -0.905 17.904 19.000 -0.319 0.000 0.818 54 A HN 0.496 nan 8.150 nan 0.000 0.443 55 K N -0.180 120.150 120.400 -0.117 0.000 2.044 55 K HA -0.181 4.135 4.320 -0.006 0.000 0.210 55 K C 2.159 178.717 176.600 -0.069 0.000 1.049 55 K CA 1.481 57.783 56.287 0.025 0.000 0.927 55 K CB -0.385 32.155 32.500 0.067 0.000 0.713 55 K HN 0.364 nan 8.250 nan 0.000 0.443 56 A N 0.700 123.416 122.820 -0.174 0.000 1.908 56 A HA -0.136 4.180 4.320 -0.006 0.000 0.218 56 A C 2.272 179.651 177.584 -0.341 0.000 1.181 56 A CA 1.802 53.739 52.037 -0.166 0.000 0.627 56 A CB -0.722 18.263 19.000 -0.025 0.000 0.818 56 A HN 0.205 nan 8.150 nan 0.000 0.445 57 V N -1.914 117.590 119.914 -0.683 0.000 2.255 57 V HA -0.325 3.791 4.120 -0.006 0.000 0.247 57 V C 2.303 178.081 176.094 -0.527 0.000 1.051 57 V CA 2.103 63.941 62.300 -0.769 0.000 1.018 57 V CB -1.079 30.069 31.823 -1.124 0.000 0.641 57 V HN 0.829 nan 8.190 nan 0.000 0.445 58 W N 0.038 121.247 121.300 -0.152 0.000 2.402 58 W HA -0.085 4.571 4.660 -0.007 0.000 0.286 58 W C 2.470 178.953 176.519 -0.060 0.000 1.221 58 W CA 0.864 58.171 57.345 -0.063 0.000 1.257 58 W CB -0.213 29.226 29.460 -0.034 0.000 1.120 58 W HN 0.251 nan 8.180 nan 0.000 0.551 59 E N 0.364 120.616 120.200 0.087 0.000 2.077 59 E HA -0.204 4.142 4.350 -0.006 0.000 0.193 59 E C 2.010 178.613 176.600 0.004 0.000 0.989 59 E CA 1.206 57.626 56.400 0.032 0.000 0.800 59 E CB -0.137 29.565 29.700 0.003 0.000 0.746 59 E HN 0.168 nan 8.360 nan 0.000 0.452 60 E N 0.301 120.472 120.200 -0.049 0.000 2.150 60 E HA -0.113 4.233 4.350 -0.006 0.000 0.193 60 E C 2.258 178.829 176.600 -0.048 0.000 0.985 60 E CA 0.482 56.841 56.400 -0.068 0.000 0.814 60 E CB -0.148 29.477 29.700 -0.126 0.000 0.752 60 E HN 0.120 nan 8.360 nan 0.000 0.466 61 V N 1.829 121.736 119.914 -0.011 0.000 2.295 61 V HA -0.263 3.854 4.120 -0.006 0.000 0.246 61 V C 2.601 178.752 176.094 0.094 0.000 1.049 61 V CA 2.104 64.448 62.300 0.075 0.000 1.024 61 V CB -0.806 31.191 31.823 0.290 0.000 0.648 61 V HN 0.353 nan 8.190 nan 0.000 0.447 62 S N -0.026 115.735 115.700 0.102 0.000 2.423 62 S HA -0.203 4.263 4.470 -0.006 0.000 0.231 62 S C 1.828 176.449 174.600 0.034 0.000 1.014 62 S CA 1.366 59.609 58.200 0.072 0.000 0.965 62 S CB -0.408 62.826 63.200 0.056 0.000 0.785 62 S HN 0.656 nan 8.310 nan 0.000 0.495 63 K N 0.942 121.352 120.400 0.016 0.000 2.418 63 K HA 0.146 4.462 4.320 -0.006 0.000 0.195 63 K C 0.263 176.859 176.600 -0.007 0.000 1.035 63 K CA 0.411 56.698 56.287 -0.000 0.000 1.003 63 K CB 0.043 32.537 32.500 -0.010 0.000 0.793 63 K HN 0.392 nan 8.250 nan 0.000 0.494 64 D N 1.078 121.473 120.400 -0.009 0.000 2.359 64 D HA 0.090 4.726 4.640 -0.006 0.000 0.230 64 D C -2.111 174.188 176.300 -0.002 0.000 1.118 64 D CA -2.301 51.686 54.000 -0.021 0.000 0.844 64 D CB 1.678 42.445 40.800 -0.055 0.000 1.059 64 D HN -0.158 nan 8.370 nan 0.000 0.493 65 P HA -0.120 nan 4.420 nan 0.000 0.216 65 P C 1.121 178.430 177.300 0.015 0.000 1.150 65 P CA 1.470 64.576 63.100 0.010 0.000 0.837 65 P CB 0.329 32.031 31.700 0.004 0.000 0.786 66 E N 0.038 120.240 120.200 0.003 0.000 2.107 66 E HA -0.108 4.239 4.350 -0.006 0.000 0.191 66 E C 1.921 178.539 176.600 0.030 0.000 0.982 66 E CA 1.136 57.541 56.400 0.008 0.000 0.809 66 E CB -1.641 28.052 29.700 -0.012 0.000 0.756 66 E HN 0.232 nan 8.360 nan 0.000 0.459 67 L N 0.891 122.124 121.223 0.018 0.000 2.418 67 L HA 0.028 4.364 4.340 -0.006 0.000 0.218 67 L C 2.569 179.539 176.870 0.166 0.000 1.125 67 L CA 1.293 56.178 54.840 0.074 0.000 0.835 67 L CB 0.272 42.302 42.059 -0.048 0.000 0.953 67 L HN 0.448 nan 8.230 nan 0.000 0.454 68 S N -0.815 114.951 115.700 0.110 0.000 2.511 68 S HA -0.040 4.426 4.470 -0.006 0.000 0.214 68 S C 1.822 176.474 174.600 0.086 0.000 0.997 68 S CA -0.132 58.136 58.200 0.114 0.000 0.908 68 S CB 0.003 63.256 63.200 0.089 0.000 0.803 68 S HN 0.418 nan 8.310 nan 0.000 0.504 69 K N 1.976 122.420 120.400 0.073 0.000 2.147 69 K HA -0.054 4.262 4.320 -0.006 0.000 0.205 69 K C 1.747 178.382 176.600 0.058 0.000 1.049 69 K CA 1.689 58.009 56.287 0.055 0.000 0.936 69 K CB -0.429 32.096 32.500 0.043 0.000 0.722 69 K HN 0.340 nan 8.250 nan 0.000 0.446 70 N N -0.001 118.743 118.700 0.073 0.000 2.494 70 N HA -0.016 4.720 4.740 -0.006 0.000 0.182 70 N C -0.524 175.022 175.510 0.060 0.000 1.076 70 N CA 0.086 53.175 53.050 0.064 0.000 0.908 70 N CB 0.066 38.595 38.487 0.070 0.000 0.967 70 N HN 0.070 nan 8.380 nan 0.000 0.449 71 L N 1.907 123.170 121.223 0.067 0.000 2.416 71 L HA 0.098 4.434 4.340 -0.006 0.000 0.272 71 L C 0.537 177.438 176.870 0.051 0.000 1.161 71 L CA -0.073 54.805 54.840 0.064 0.000 0.845 71 L CB 0.119 42.222 42.059 0.074 0.000 1.119 71 L HN 0.332 nan 8.230 nan 0.000 0.464 72 N N 5.155 123.883 118.700 0.047 0.000 2.317 72 N HA 0.151 4.887 4.740 -0.006 0.000 0.245 72 N C -2.175 173.354 175.510 0.031 0.000 1.294 72 N CA -1.237 51.832 53.050 0.033 0.000 0.924 72 N CB 0.099 38.600 38.487 0.023 0.000 1.186 72 N HN 0.263 nan 8.380 nan 0.000 0.495 73 P HA -0.067 nan 4.420 nan 0.000 0.216 73 P C 1.231 178.543 177.300 0.020 0.000 1.153 73 P CA 1.758 64.868 63.100 0.018 0.000 0.858 73 P CB 0.079 31.785 31.700 0.011 0.000 0.789 74 S N -0.933 114.777 115.700 0.016 0.000 2.368 74 S HA -0.140 4.327 4.470 -0.006 0.000 0.225 74 S C 1.848 176.479 174.600 0.052 0.000 1.030 74 S CA 1.182 59.393 58.200 0.019 0.000 0.999 74 S CB -1.034 62.160 63.200 -0.011 0.000 0.844 74 S HN 0.190 nan 8.310 nan 0.000 0.459 75 N N 1.239 119.976 118.700 0.063 0.000 2.188 75 N HA 0.003 4.740 4.740 -0.006 0.000 0.184 75 N C 1.577 177.127 175.510 0.067 0.000 1.018 75 N CA 0.884 53.991 53.050 0.095 0.000 0.858 75 N CB -0.161 38.386 38.487 0.100 0.000 0.989 75 N HN 0.404 nan 8.380 nan 0.000 0.426 76 K N 0.235 120.666 120.400 0.051 0.000 2.063 76 K HA -0.018 4.298 4.320 -0.006 0.000 0.208 76 K C 2.046 178.659 176.600 0.022 0.000 1.048 76 K CA 1.226 57.537 56.287 0.040 0.000 0.928 76 K CB -0.060 32.460 32.500 0.033 0.000 0.713 76 K HN 0.075 nan 8.250 nan 0.000 0.442 77 S N 0.490 116.202 115.700 0.021 0.000 2.382 77 S HA -0.149 4.317 4.470 -0.006 0.000 0.228 77 S C 2.049 176.635 174.600 -0.024 0.000 1.027 77 S CA 1.308 59.508 58.200 -0.000 0.000 0.991 77 S CB -0.209 62.999 63.200 0.013 0.000 0.823 77 S HN 0.292 nan 8.310 nan 0.000 0.469 78 S N 1.285 117.003 115.700 0.029 0.000 2.348 78 S HA -0.125 4.342 4.470 -0.006 0.000 0.221 78 S C 2.148 176.703 174.600 -0.076 0.000 1.033 78 S CA 1.646 59.870 58.200 0.040 0.000 1.010 78 S CB -0.536 62.776 63.200 0.187 0.000 0.891 78 S HN 0.472 nan 8.310 nan 0.000 0.442 79 V N 1.511 121.413 119.914 -0.019 0.000 2.594 79 V HA -0.057 4.060 4.120 -0.006 0.000 0.253 79 V C 2.366 178.454 176.094 -0.011 0.000 1.069 79 V CA 1.981 64.293 62.300 0.019 0.000 1.082 79 V CB -1.656 30.235 31.823 0.113 0.000 0.680 79 V HN 0.660 nan 8.190 nan 0.000 0.469 80 S N 0.765 116.436 115.700 -0.049 0.000 2.419 80 S HA -0.155 4.312 4.470 -0.006 0.000 0.233 80 S C 1.777 176.293 174.600 -0.139 0.000 1.016 80 S CA 1.381 59.542 58.200 -0.065 0.000 0.974 80 S CB -0.657 62.514 63.200 -0.049 0.000 0.786 80 S HN 0.748 nan 8.310 nan 0.000 0.492 81 K N 0.783 121.006 120.400 -0.295 0.000 2.444 81 K HA 0.247 4.563 4.320 -0.006 0.000 0.193 81 K C 1.239 177.603 176.600 -0.393 0.000 1.024 81 K CA 0.402 56.405 56.287 -0.473 0.000 1.077 81 K CB -0.180 31.717 32.500 -1.005 0.000 0.833 81 K HN 0.569 nan 8.250 nan 0.000 0.517 82 G N 1.336 110.031 108.800 -0.175 0.000 2.143 82 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.249 82 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.249 82 G C -0.239 174.775 174.900 0.190 0.000 0.981 82 G CA -0.031 45.092 45.100 0.038 0.000 0.665 82 G HN 0.158 nan 8.290 nan 0.000 0.528 83 Y N 0.801 121.108 120.300 0.012 0.000 2.316 83 Y HA 0.710 5.257 4.550 -0.006 0.000 0.324 83 Y C 1.061 176.735 175.900 -0.377 0.000 1.267 83 Y CA -1.563 56.469 58.100 -0.114 0.000 1.311 83 Y CB 0.826 39.210 38.460 -0.127 0.000 1.267 83 Y HN 0.116 nan 8.280 nan 0.000 0.516 84 S N 3.519 118.907 115.700 -0.520 0.000 2.564 84 S HA 0.299 4.765 4.470 -0.006 0.000 0.278 84 S C -2.447 171.685 174.600 -0.780 0.000 1.333 84 S CA -1.256 56.145 58.200 -1.331 0.000 1.048 84 S CB 0.115 62.808 63.200 -0.845 0.000 0.900 84 S HN 0.319 nan 8.310 nan 0.000 0.505 85 P HA 0.190 nan 4.420 nan 0.000 0.272 85 P C -0.694 176.511 177.300 -0.158 0.000 1.223 85 P CA -0.271 62.687 63.100 -0.238 0.000 0.784 85 P CB 0.171 31.804 31.700 -0.111 0.000 0.923 86 F N 0.448 120.350 119.950 -0.080 0.000 2.484 86 F HA 0.153 4.676 4.527 -0.006 0.000 0.360 86 F C 1.818 177.514 175.800 -0.174 0.000 1.101 86 F CA 0.434 58.352 58.000 -0.135 0.000 1.251 86 F CB 0.071 39.016 39.000 -0.091 0.000 1.132 86 F HN 0.239 nan 8.300 nan 0.000 0.570 87 T N 1.459 115.855 114.554 -0.263 0.000 2.816 87 T HA 0.431 4.777 4.350 -0.006 0.000 0.282 87 T C -2.560 172.085 174.700 -0.092 0.000 0.993 87 T CA -2.132 59.722 62.100 -0.410 0.000 0.994 87 T CB 0.912 69.379 68.868 -0.669 0.000 1.025 87 T HN 0.184 nan 8.240 nan 0.000 0.529 88 P HA 0.107 nan 4.420 nan 0.000 0.266 88 P C 0.778 178.059 177.300 -0.031 0.000 1.193 88 P CA -0.284 62.806 63.100 -0.017 0.000 0.770 88 P CB 0.478 32.176 31.700 -0.002 0.000 0.836 89 K N 3.482 123.871 120.400 -0.018 0.000 2.089 89 K HA -0.280 4.036 4.320 -0.006 0.000 0.210 89 K C 1.325 177.912 176.600 -0.021 0.000 1.048 89 K CA 2.235 58.511 56.287 -0.018 0.000 0.926 89 K CB -0.361 32.128 32.500 -0.018 0.000 0.714 89 K HN 0.503 nan 8.250 nan 0.000 0.448 90 N N 0.106 118.795 118.700 -0.018 0.000 2.609 90 N HA -0.145 4.591 4.740 -0.006 0.000 0.190 90 N C 0.776 176.273 175.510 -0.021 0.000 1.157 90 N CA 0.957 53.998 53.050 -0.015 0.000 0.918 90 N CB 0.092 38.574 38.487 -0.008 0.000 0.978 90 N HN 0.301 nan 8.380 nan 0.000 0.448 91 Q N -0.306 119.470 119.800 -0.040 0.000 2.247 91 Q HA 0.189 4.525 4.340 -0.006 0.000 0.211 91 Q C -0.172 175.787 176.000 -0.069 0.000 0.861 91 Q CA 0.075 55.844 55.803 -0.056 0.000 0.949 91 Q CB 0.608 29.294 28.738 -0.086 0.000 1.115 91 Q HN 0.642 nan 8.270 nan 0.000 0.507 92 Q N 0.300 120.066 119.800 -0.056 0.000 2.312 92 Q HA 0.431 4.767 4.340 -0.006 0.000 0.236 92 Q C -0.609 175.377 176.000 -0.025 0.000 0.965 92 Q CA -0.252 55.522 55.803 -0.048 0.000 0.894 92 Q CB 1.831 30.553 28.738 -0.026 0.000 1.225 92 Q HN -0.152 nan 8.270 nan 0.000 0.478 93 V N 1.738 121.641 119.914 -0.019 0.000 2.488 93 V HA 0.396 4.513 4.120 -0.006 0.000 0.293 93 V C 0.676 176.767 176.094 -0.005 0.000 1.027 93 V CA 0.202 62.498 62.300 -0.005 0.000 0.862 93 V CB 0.612 32.439 31.823 0.007 0.000 1.008 93 V HN 1.102 nan 8.190 nan 0.000 0.428 94 G N 4.968 113.766 108.800 -0.003 0.000 2.685 94 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.329 94 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.329 94 G C 1.115 176.014 174.900 -0.002 0.000 1.271 94 G CA 0.769 45.868 45.100 -0.002 0.000 1.003 94 G HN 1.543 nan 8.290 nan 0.000 0.549 95 G N 0.170 108.966 108.800 -0.006 0.000 2.920 95 G HA2 0.344 4.300 3.960 -0.006 0.000 0.208 95 G HA3 0.344 4.300 3.960 -0.006 0.000 0.208 95 G C 0.827 175.712 174.900 -0.024 0.000 1.159 95 G CA 0.649 45.744 45.100 -0.008 0.000 0.784 95 G HN 0.654 nan 8.290 nan 0.000 0.535 96 R N 0.592 121.075 120.500 -0.029 0.000 2.230 96 R HA 0.403 4.739 4.340 -0.006 0.000 0.337 96 R C 0.256 176.511 176.300 -0.075 0.000 1.063 96 R CA -0.100 55.967 56.100 -0.055 0.000 0.935 96 R CB 0.803 31.084 30.300 -0.031 0.000 1.121 96 R HN 0.085 nan 8.270 nan 0.000 0.486 97 K N 0.929 121.255 120.400 -0.123 0.000 2.438 97 K HA 0.097 4.414 4.320 -0.006 0.000 0.206 97 K C 0.212 176.647 176.600 -0.275 0.000 1.081 97 K CA -0.015 56.212 56.287 -0.100 0.000 1.053 97 K CB 1.292 33.856 32.500 0.107 0.000 0.908 97 K HN 0.350 nan 8.250 nan 0.000 0.556 98 V N -1.793 117.880 119.914 -0.402 0.000 3.019 98 V HA 0.475 4.591 4.120 -0.006 0.000 0.317 98 V C -0.282 175.573 176.094 -0.399 0.000 1.094 98 V CA -1.274 60.716 62.300 -0.518 0.000 1.000 98 V CB 0.614 32.063 31.823 -0.624 0.000 1.060 98 V HN -0.006 nan 8.190 nan 0.000 0.443 99 Y N 0.792 120.929 120.300 -0.271 0.000 2.578 99 Y HA 0.335 4.881 4.550 -0.007 0.000 0.339 99 Y C 0.896 176.786 175.900 -0.018 0.000 1.231 99 Y CA 0.493 58.524 58.100 -0.115 0.000 1.461 99 Y CB 0.198 38.614 38.460 -0.072 0.000 1.323 99 Y HN 0.682 nan 8.280 nan 0.000 0.590 100 E N 2.825 123.139 120.200 0.190 0.000 2.227 100 E HA 0.484 4.830 4.350 -0.006 0.000 0.268 100 E C -1.248 175.372 176.600 0.033 0.000 0.907 100 E CA -0.849 55.577 56.400 0.043 0.000 0.786 100 E CB 1.760 31.431 29.700 -0.048 0.000 1.191 100 E HN 0.430 nan 8.360 nan 0.000 0.411 101 L N 3.707 124.885 121.223 -0.074 0.000 2.272 101 L HA 0.433 4.769 4.340 -0.006 0.000 0.289 101 L C -0.161 176.536 176.870 -0.289 0.000 1.032 101 L CA -0.549 54.285 54.840 -0.010 0.000 0.810 101 L CB 0.417 42.586 42.059 0.184 0.000 1.205 101 L HN 0.427 nan 8.230 nan 0.000 0.422 102 H N 0.880 119.946 119.070 -0.007 0.000 2.834 102 H HA 0.417 4.970 4.556 -0.005 0.000 0.369 102 H C -1.002 174.176 175.328 -0.251 0.000 1.174 102 H CA -0.807 55.172 56.048 -0.115 0.000 1.165 102 H CB 2.009 31.757 29.762 -0.023 0.000 1.820 102 H HN 0.497 nan 8.280 nan 0.000 0.558 103 H N 0.377 119.484 119.070 0.061 0.000 2.562 103 H HA 0.017 4.568 4.556 -0.007 0.000 0.314 103 H C 0.698 176.051 175.328 0.041 0.000 1.079 103 H CA -0.207 55.828 56.048 -0.022 0.000 1.349 103 H CB 1.353 31.026 29.762 -0.148 0.000 1.432 103 H HN 0.632 nan 8.280 nan 0.000 0.479 104 D N 2.389 122.858 120.400 0.115 0.000 2.084 104 D HA -0.116 4.520 4.640 -0.006 0.000 0.199 104 D C 0.382 176.727 176.300 0.074 0.000 0.981 104 D CA 0.887 54.941 54.000 0.090 0.000 0.841 104 D CB 0.257 41.099 40.800 0.069 0.000 0.997 104 D HN 0.395 nan 8.370 nan 0.000 0.454 105 K N 0.491 120.929 120.400 0.062 0.000 2.312 105 K HA 0.237 4.554 4.320 -0.006 0.000 0.287 105 K C -2.479 174.140 176.600 0.031 0.000 1.062 105 K CA -1.691 54.618 56.287 0.038 0.000 0.934 105 K CB 1.182 33.695 32.500 0.023 0.000 1.027 105 K HN -0.032 nan 8.250 nan 0.000 0.478 106 P HA -0.018 nan 4.420 nan 0.000 0.269 106 P C 0.420 177.679 177.300 -0.068 0.000 1.209 106 P CA 0.089 63.182 63.100 -0.011 0.000 0.776 106 P CB 0.527 32.226 31.700 -0.002 0.000 0.876 107 I N 1.225 121.707 120.570 -0.147 0.000 2.286 107 I HA -0.273 3.893 4.170 -0.006 0.000 0.248 107 I C 2.150 178.204 176.117 -0.105 0.000 1.115 107 I CA 2.053 63.242 61.300 -0.184 0.000 1.392 107 I CB -0.662 37.159 38.000 -0.298 0.000 1.065 107 I HN 0.395 nan 8.210 nan 0.000 0.418 108 S N 0.307 115.961 115.700 -0.078 0.000 2.474 108 S HA -0.175 4.292 4.470 -0.006 0.000 0.235 108 S C 1.547 176.126 174.600 -0.035 0.000 0.997 108 S CA 0.747 58.917 58.200 -0.049 0.000 0.949 108 S CB -0.341 62.838 63.200 -0.034 0.000 0.766 108 S HN 0.581 nan 8.310 nan 0.000 0.517 109 Q N 0.393 120.173 119.800 -0.033 0.000 2.189 109 Q HA 0.432 4.768 4.340 -0.006 0.000 0.221 109 Q C 0.886 176.872 176.000 -0.023 0.000 0.848 109 Q CA 0.110 55.900 55.803 -0.022 0.000 1.007 109 Q CB 0.643 29.373 28.738 -0.014 0.000 1.116 109 Q HN 0.696 nan 8.270 nan 0.000 0.481 110 G N 0.309 109.089 108.800 -0.034 0.000 2.159 110 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.227 110 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.227 110 G C 0.379 175.258 174.900 -0.035 0.000 0.986 110 G CA -0.454 44.627 45.100 -0.031 0.000 0.651 110 G HN 0.519 nan 8.290 nan 0.000 0.523 111 G N -0.068 108.703 108.800 -0.048 0.000 2.441 111 G HA2 0.496 4.452 3.960 -0.006 0.000 0.243 111 G HA3 0.496 4.452 3.960 -0.006 0.000 0.243 111 G C 0.026 174.872 174.900 -0.089 0.000 1.281 111 G CA 0.041 45.113 45.100 -0.048 0.000 0.854 111 G HN 0.488 nan 8.290 nan 0.000 0.560 112 E N 0.641 120.808 120.200 -0.055 0.000 2.277 112 E HA 0.228 4.574 4.350 -0.006 0.000 0.274 112 E C 1.023 177.540 176.600 -0.139 0.000 1.022 112 E CA -0.850 55.506 56.400 -0.073 0.000 0.853 112 E CB 2.065 31.761 29.700 -0.007 0.000 1.086 112 E HN 0.163 nan 8.360 nan 0.000 0.397 113 V N 1.854 121.619 119.914 -0.249 0.000 2.379 113 V HA -0.219 3.898 4.120 -0.006 0.000 0.245 113 V C 0.654 176.548 176.094 -0.334 0.000 1.044 113 V CA 1.573 63.575 62.300 -0.497 0.000 1.036 113 V CB -0.376 31.055 31.823 -0.654 0.000 0.664 113 V HN 0.685 nan 8.190 nan 0.000 0.453 114 Y N -1.207 119.062 120.300 -0.052 0.000 2.660 114 Y HA 0.369 4.916 4.550 -0.006 0.000 0.254 114 Y C 0.488 176.269 175.900 -0.198 0.000 1.176 114 Y CA -1.067 56.887 58.100 -0.243 0.000 1.195 114 Y CB 0.285 38.629 38.460 -0.194 0.000 1.190 114 Y HN 0.137 nan 8.280 nan 0.000 0.535 115 D N 1.024 121.431 120.400 0.012 0.000 2.338 115 D HA 0.071 4.707 4.640 -0.006 0.000 0.255 115 D C 0.902 177.202 176.300 0.000 0.000 1.237 115 D CA 0.258 54.270 54.000 0.020 0.000 0.883 115 D CB 0.806 41.624 40.800 0.031 0.000 1.087 115 D HN 0.304 nan 8.370 nan 0.000 0.485 116 M N 1.975 121.579 119.600 0.008 0.000 2.557 116 M HA -0.053 4.423 4.480 -0.006 0.000 0.259 116 M C 0.525 176.851 176.300 0.043 0.000 1.086 116 M CA 0.565 55.887 55.300 0.037 0.000 1.096 116 M CB 0.287 32.940 32.600 0.088 0.000 1.424 116 M HN 0.275 nan 8.290 nan 0.000 0.488 117 D N -0.117 120.304 120.400 0.035 0.000 2.349 117 D HA -0.030 4.606 4.640 -0.006 0.000 0.215 117 D C 0.938 177.262 176.300 0.039 0.000 1.016 117 D CA 0.723 54.744 54.000 0.035 0.000 0.870 117 D CB -0.182 40.636 40.800 0.029 0.000 0.917 117 D HN 0.276 nan 8.370 nan 0.000 0.524 118 N N 0.162 118.886 118.700 0.039 0.000 2.235 118 N HA 0.133 4.869 4.740 -0.006 0.000 0.209 118 N C -0.598 174.927 175.510 0.026 0.000 1.122 118 N CA 0.043 53.123 53.050 0.050 0.000 0.845 118 N CB 0.356 38.886 38.487 0.071 0.000 1.004 118 N HN 0.023 nan 8.380 nan 0.000 0.499 119 I N 0.778 121.353 120.570 0.009 0.000 2.509 119 I HA 0.452 4.618 4.170 -0.006 0.000 0.293 119 I C -0.343 175.807 176.117 0.055 0.000 1.020 119 I CA -0.970 60.311 61.300 -0.031 0.000 1.088 119 I CB 1.581 39.582 38.000 0.002 0.000 1.267 119 I HN -0.185 nan 8.210 nan 0.000 0.430 120 R N 4.717 125.262 120.500 0.076 0.000 2.686 120 R HA 0.606 4.942 4.340 -0.006 0.000 0.286 120 R C -1.256 175.141 176.300 0.162 0.000 0.969 120 R CA -1.009 55.172 56.100 0.134 0.000 0.898 120 R CB 2.123 32.510 30.300 0.144 0.000 1.183 120 R HN 0.285 nan 8.270 nan 0.000 0.456 121 V N 2.483 122.505 119.914 0.179 0.000 2.364 121 V HA 0.404 4.520 4.120 -0.006 0.000 0.272 121 V C 0.497 176.697 176.094 0.178 0.000 1.036 121 V CA -0.420 61.988 62.300 0.179 0.000 0.880 121 V CB 1.167 33.068 31.823 0.130 0.000 0.991 121 V HN 0.945 nan 8.190 nan 0.000 0.460 122 T N 0.611 115.318 114.554 0.255 0.000 2.916 122 T HA 0.619 4.965 4.350 -0.006 0.000 0.292 122 T C 0.054 174.904 174.700 0.251 0.000 1.055 122 T CA -0.481 61.769 62.100 0.251 0.000 1.009 122 T CB 1.788 70.827 68.868 0.285 0.000 1.118 122 T HN 0.710 nan 8.240 nan 0.000 0.497 123 T N -0.106 114.546 114.554 0.162 0.000 2.860 123 T HA 0.320 4.666 4.350 -0.006 0.000 0.299 123 T C -1.778 172.953 174.700 0.051 0.000 1.045 123 T CA -1.280 60.819 62.100 -0.002 0.000 1.071 123 T CB 0.204 69.039 68.868 -0.055 0.000 0.985 123 T HN 0.331 nan 8.240 nan 0.000 0.537 124 P HA -0.111 nan 4.420 nan 0.000 0.216 124 P C 1.597 178.938 177.300 0.068 0.000 1.153 124 P CA 1.151 64.282 63.100 0.052 0.000 0.858 124 P CB 0.066 31.758 31.700 -0.013 0.000 0.789 125 K N -0.270 120.143 120.400 0.021 0.000 2.026 125 K HA -0.220 4.097 4.320 -0.006 0.000 0.208 125 K C 2.315 178.933 176.600 0.030 0.000 1.048 125 K CA 1.429 57.727 56.287 0.019 0.000 0.929 125 K CB -0.205 32.295 32.500 0.000 0.000 0.713 125 K HN -0.205 nan 8.250 nan 0.000 0.439 126 R N 0.291 120.820 120.500 0.047 0.000 2.075 126 R HA -0.163 4.173 4.340 -0.006 0.000 0.232 126 R C 2.260 178.588 176.300 0.047 0.000 1.126 126 R CA 2.177 58.306 56.100 0.049 0.000 0.963 126 R CB -0.909 29.432 30.300 0.068 0.000 0.858 126 R HN 0.448 nan 8.270 nan 0.000 0.435 127 H N -0.288 118.783 119.070 0.001 0.000 2.352 127 H HA -0.055 4.498 4.556 -0.005 0.000 0.299 127 H C 1.776 177.073 175.328 -0.052 0.000 1.097 127 H CA 2.469 58.474 56.048 -0.072 0.000 1.311 127 H CB -0.214 29.455 29.762 -0.155 0.000 1.377 127 H HN 0.280 nan 8.280 nan 0.000 0.504 128 I N 0.225 120.744 120.570 -0.086 0.000 2.315 128 I HA -0.225 3.941 4.170 -0.006 0.000 0.248 128 I C 1.896 177.974 176.117 -0.064 0.000 1.117 128 I CA 1.304 62.554 61.300 -0.083 0.000 1.404 128 I CB -0.190 37.816 38.000 0.010 0.000 1.071 128 I HN 0.310 nan 8.210 nan 0.000 0.419 129 D N 0.921 121.291 120.400 -0.050 0.000 2.104 129 D HA -0.162 4.474 4.640 -0.006 0.000 0.194 129 D C 2.274 178.532 176.300 -0.069 0.000 0.994 129 D CA 1.443 55.417 54.000 -0.043 0.000 0.830 129 D CB -0.205 40.581 40.800 -0.023 0.000 0.959 129 D HN 0.316 nan 8.370 nan 0.000 0.452 130 I N 0.216 120.728 120.570 -0.097 0.000 2.179 130 I HA -0.305 3.861 4.170 -0.006 0.000 0.242 130 I C 2.429 178.463 176.117 -0.138 0.000 1.088 130 I CA 1.239 62.474 61.300 -0.107 0.000 1.357 130 I CB -0.274 37.663 38.000 -0.105 0.000 1.051 130 I HN 0.087 nan 8.210 nan 0.000 0.409 131 H N 1.282 120.160 119.070 -0.321 0.000 2.353 131 H HA -0.115 4.439 4.556 -0.003 0.000 0.300 131 H C 2.328 177.564 175.328 -0.154 0.000 1.090 131 H CA 1.714 57.593 56.048 -0.282 0.000 1.327 131 H CB 0.009 29.527 29.762 -0.407 0.000 1.383 131 H HN 0.083 nan 8.280 nan 0.000 0.508 132 R N -0.614 119.782 120.500 -0.173 0.000 2.193 132 R HA -0.028 4.308 4.340 -0.006 0.000 0.229 132 R C 2.271 178.471 176.300 -0.167 0.000 1.110 132 R CA 0.939 56.937 56.100 -0.171 0.000 0.988 132 R CB -0.132 30.136 30.300 -0.053 0.000 0.871 132 R HN 0.469 nan 8.270 nan 0.000 0.458 133 G N 0.344 109.059 108.800 -0.142 0.000 2.920 133 G HA2 -0.069 3.888 3.960 -0.006 0.000 0.208 133 G HA3 -0.069 3.888 3.960 -0.006 0.000 0.208 133 G C 0.307 175.136 174.900 -0.118 0.000 1.159 133 G CA -0.172 44.864 45.100 -0.108 0.000 0.784 133 G HN 0.067 nan 8.290 nan 0.000 0.535 134 K N 0.000 120.296 120.400 -0.173 0.000 2.780 134 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 134 K CA 0.000 56.198 56.287 -0.148 0.000 0.838 134 K CB 0.000 32.383 32.500 -0.195 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543