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 3a59_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSGTDKTNV KGIFSKISSH AEEYGAETLE RMFITYPQTK TYFPHFDLHH DATA SEQUENCE GSAQIKAHGK KVANALIEAV NHIDDISGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPSALTPE VHASLDKFLC AVGAVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.839 31.823 0.027 0.000 1.184 2 L N 2.860 124.109 121.223 0.043 0.000 2.417 2 L HA 0.720 5.073 4.340 0.022 0.000 0.268 2 L C 0.617 177.501 176.870 0.023 0.000 1.158 2 L CA 0.481 55.347 54.840 0.044 0.000 0.819 2 L CB 1.256 43.346 42.059 0.052 0.000 1.112 2 L HN 0.971 nan 8.230 nan 0.000 0.458 3 S N 0.342 116.053 115.700 0.018 0.000 2.739 3 S HA 0.476 4.959 4.470 0.022 0.000 0.306 3 S C 0.971 175.572 174.600 0.000 0.000 1.115 3 S CA -0.235 57.971 58.200 0.009 0.000 0.985 3 S CB 1.488 64.695 63.200 0.012 0.000 1.133 3 S HN 0.733 nan 8.310 nan 0.000 0.541 4 G N 0.853 109.652 108.800 -0.002 0.000 2.476 4 G HA2 -0.179 3.794 3.960 0.022 0.000 0.218 4 G HA3 -0.179 3.794 3.960 0.022 0.000 0.218 4 G C 1.187 176.082 174.900 -0.007 0.000 1.164 4 G CA 1.609 46.705 45.100 -0.008 0.000 0.768 4 G HN 0.769 nan 8.290 nan 0.000 0.560 5 T N 1.395 115.949 114.554 -0.001 0.000 2.580 5 T HA -0.149 4.214 4.350 0.022 0.000 0.265 5 T C 1.955 176.656 174.700 0.003 0.000 1.063 5 T CA 1.570 63.671 62.100 0.003 0.000 1.170 5 T CB -0.512 68.362 68.868 0.009 0.000 0.863 5 T HN 0.262 nan 8.240 nan 0.000 0.418 6 D N 1.557 121.962 120.400 0.008 0.000 2.286 6 D HA -0.147 4.506 4.640 0.022 0.000 0.197 6 D C 2.115 178.405 176.300 -0.016 0.000 1.015 6 D CA 1.400 55.408 54.000 0.013 0.000 0.871 6 D CB -0.491 40.325 40.800 0.026 0.000 1.044 6 D HN 0.413 nan 8.370 nan 0.000 0.459 7 K N -0.080 120.298 120.400 -0.037 0.000 2.052 7 K HA -0.179 4.154 4.320 0.022 0.000 0.215 7 K C 2.254 178.802 176.600 -0.088 0.000 1.053 7 K CA 1.965 58.200 56.287 -0.086 0.000 0.934 7 K CB -0.654 31.801 32.500 -0.076 0.000 0.717 7 K HN 0.131 nan 8.250 nan 0.000 0.450 8 T N 1.390 115.913 114.554 -0.051 0.000 2.849 8 T HA -0.102 4.261 4.350 0.022 0.000 0.270 8 T C 1.490 176.175 174.700 -0.025 0.000 1.066 8 T CA 1.304 63.381 62.100 -0.039 0.000 1.130 8 T CB -0.200 68.654 68.868 -0.023 0.000 0.864 8 T HN 0.241 nan 8.240 nan 0.000 0.481 9 N N 0.660 119.352 118.700 -0.014 0.000 2.197 9 N HA 0.014 4.768 4.740 0.022 0.000 0.184 9 N C 2.093 177.620 175.510 0.030 0.000 1.030 9 N CA 0.656 53.714 53.050 0.014 0.000 0.851 9 N CB -0.708 37.799 38.487 0.032 0.000 1.003 9 N HN 0.184 nan 8.380 nan 0.000 0.430 10 V N 2.411 122.324 119.914 -0.001 0.000 2.278 10 V HA -0.276 3.857 4.120 0.022 0.000 0.251 10 V C 2.288 178.398 176.094 0.026 0.000 1.062 10 V CA 1.692 63.989 62.300 -0.005 0.000 1.038 10 V CB -0.447 31.184 31.823 -0.320 0.000 0.646 10 V HN 0.327 nan 8.190 nan 0.000 0.447 11 K N 0.029 120.379 120.400 -0.083 0.000 2.002 11 K HA -0.121 4.212 4.320 0.022 0.000 0.209 11 K C 2.281 178.910 176.600 0.048 0.000 1.048 11 K CA 1.543 57.805 56.287 -0.041 0.000 0.930 11 K CB -0.803 31.648 32.500 -0.081 0.000 0.714 11 K HN 0.556 nan 8.250 nan 0.000 0.438 12 G N 1.322 110.136 108.800 0.023 0.000 2.462 12 G HA2 -0.244 3.729 3.960 0.022 0.000 0.220 12 G HA3 -0.244 3.729 3.960 0.022 0.000 0.220 12 G C 1.417 176.328 174.900 0.019 0.000 1.121 12 G CA 0.545 45.657 45.100 0.018 0.000 0.758 12 G HN 0.297 nan 8.290 nan 0.000 0.559 13 I N -1.825 118.779 120.570 0.057 0.000 3.035 13 I HA 0.286 4.469 4.170 0.022 0.000 0.271 13 I C 1.738 177.855 176.117 0.000 0.000 1.190 13 I CA 0.051 61.355 61.300 0.007 0.000 1.472 13 I CB 0.228 38.255 38.000 0.045 0.000 1.116 13 I HN 0.137 nan 8.210 nan 0.000 0.443 14 F N -0.014 119.916 119.950 -0.034 0.000 2.780 14 F HA -0.011 4.528 4.527 0.020 0.000 0.299 14 F C 2.446 178.237 175.800 -0.015 0.000 1.146 14 F CA 0.531 58.535 58.000 0.006 0.000 1.428 14 F CB 0.159 39.164 39.000 0.008 0.000 1.115 14 F HN -0.014 nan 8.300 nan 0.000 0.583 15 S N -0.238 115.520 115.700 0.098 0.000 2.395 15 S HA -0.075 4.409 4.470 0.022 0.000 0.225 15 S C 1.458 176.047 174.600 -0.019 0.000 1.027 15 S CA 0.789 59.013 58.200 0.040 0.000 0.965 15 S CB -0.063 63.151 63.200 0.024 0.000 0.812 15 S HN 0.230 nan 8.310 nan 0.000 0.482 16 K N 1.342 121.679 120.400 -0.106 0.000 2.665 16 K HA 0.263 4.596 4.320 0.022 0.000 0.214 16 K C 0.916 177.334 176.600 -0.303 0.000 1.032 16 K CA -0.158 56.005 56.287 -0.206 0.000 1.198 16 K CB -0.207 32.089 32.500 -0.340 0.000 0.941 16 K HN 0.313 nan 8.250 nan 0.000 0.491 17 I N 0.686 121.170 120.570 -0.144 0.000 2.224 17 I HA -0.454 3.729 4.170 0.022 0.000 0.223 17 I C 1.684 177.757 176.117 -0.074 0.000 0.979 17 I CA 1.710 62.949 61.300 -0.102 0.000 1.295 17 I CB -0.494 37.481 38.000 -0.041 0.000 1.002 17 I HN 0.337 nan 8.210 nan 0.000 0.381 18 S N -0.864 114.836 115.700 0.001 0.000 2.841 18 S HA 0.182 4.665 4.470 0.022 0.000 0.274 18 S C 1.164 175.825 174.600 0.103 0.000 1.044 18 S CA 0.000 58.277 58.200 0.128 0.000 0.952 18 S CB 0.733 64.035 63.200 0.169 0.000 1.331 18 S HN 0.427 nan 8.310 nan 0.000 0.610 19 S N 0.651 116.367 115.700 0.028 0.000 2.476 19 S HA -0.316 4.168 4.470 0.022 0.000 0.287 19 S C 1.138 175.636 174.600 -0.169 0.000 0.990 19 S CA 1.731 59.889 58.200 -0.071 0.000 0.978 19 S CB -1.608 61.529 63.200 -0.106 0.000 0.711 19 S HN 0.755 nan 8.310 nan 0.000 0.513 20 H N 1.017 119.920 119.070 -0.279 0.000 2.567 20 H HA 0.136 4.705 4.556 0.022 0.000 0.276 20 H C 2.467 177.577 175.328 -0.364 0.000 1.016 20 H CA 0.572 56.334 56.048 -0.478 0.000 1.186 20 H CB -0.534 28.572 29.762 -1.093 0.000 1.351 20 H HN 0.632 nan 8.280 nan 0.000 0.605 21 A N 1.816 124.582 122.820 -0.090 0.000 1.920 21 A HA -0.381 3.953 4.320 0.022 0.000 0.229 21 A C 2.206 179.816 177.584 0.043 0.000 1.516 21 A CA 2.445 54.488 52.037 0.009 0.000 0.714 21 A CB -0.569 18.445 19.000 0.023 0.000 0.845 21 A HN 0.366 nan 8.150 nan 0.000 0.493 22 E N -0.311 119.893 120.200 0.007 0.000 2.012 22 E HA -0.221 4.143 4.350 0.022 0.000 0.211 22 E C 1.995 178.650 176.600 0.091 0.000 1.029 22 E CA 1.945 58.365 56.400 0.034 0.000 0.867 22 E CB -0.538 29.163 29.700 0.001 0.000 0.790 22 E HN 0.891 nan 8.360 nan 0.000 0.482 23 E N -0.618 119.641 120.200 0.099 0.000 2.160 23 E HA -0.247 4.116 4.350 0.022 0.000 0.195 23 E C 1.947 178.741 176.600 0.322 0.000 0.991 23 E CA 1.273 57.785 56.400 0.185 0.000 0.810 23 E CB -0.451 29.363 29.700 0.191 0.000 0.742 23 E HN 0.257 nan 8.360 nan 0.000 0.466 24 Y N 1.486 121.831 120.300 0.075 0.000 2.109 24 Y HA 0.019 4.583 4.550 0.023 0.000 0.285 24 Y C 2.886 178.885 175.900 0.166 0.000 1.131 24 Y CA 1.017 59.181 58.100 0.108 0.000 1.121 24 Y CB -1.201 37.335 38.460 0.125 0.000 0.987 24 Y HN 0.181 nan 8.280 nan 0.000 0.495 25 G N -0.489 108.492 108.800 0.301 0.000 2.442 25 G HA2 -0.242 3.731 3.960 0.022 0.000 0.219 25 G HA3 -0.242 3.731 3.960 0.022 0.000 0.219 25 G C 1.917 176.905 174.900 0.147 0.000 1.141 25 G CA 1.313 46.510 45.100 0.161 0.000 0.763 25 G HN 0.488 nan 8.290 nan 0.000 0.554 26 A N 0.728 123.644 122.820 0.160 0.000 1.873 26 A HA -0.024 4.309 4.320 0.022 0.000 0.215 26 A C 2.177 179.849 177.584 0.147 0.000 1.186 26 A CA 1.935 54.058 52.037 0.144 0.000 0.616 26 A CB -0.482 18.592 19.000 0.122 0.000 0.823 26 A HN 0.474 nan 8.150 nan 0.000 0.442 27 E N -0.811 119.485 120.200 0.159 0.000 2.268 27 E HA -0.128 4.235 4.350 0.022 0.000 0.195 27 E C 1.612 178.286 176.600 0.124 0.000 0.995 27 E CA 1.412 57.899 56.400 0.144 0.000 0.836 27 E CB -0.085 29.697 29.700 0.137 0.000 0.763 27 E HN 0.531 nan 8.360 nan 0.000 0.491 28 T N 0.939 115.574 114.554 0.134 0.000 2.896 28 T HA 0.020 4.383 4.350 0.022 0.000 0.263 28 T C 1.798 176.530 174.700 0.052 0.000 1.050 28 T CA 0.593 62.768 62.100 0.124 0.000 1.140 28 T CB 0.012 69.015 68.868 0.225 0.000 0.877 28 T HN 0.153 nan 8.240 nan 0.000 0.457 29 L N 0.550 121.791 121.223 0.028 0.000 2.217 29 L HA 0.027 4.380 4.340 0.022 0.000 0.211 29 L C 2.620 179.427 176.870 -0.105 0.000 1.107 29 L CA 1.078 55.851 54.840 -0.112 0.000 0.783 29 L CB -0.426 41.606 42.059 -0.045 0.000 0.919 29 L HN 0.295 nan 8.230 nan 0.000 0.442 30 E N 0.330 120.609 120.200 0.132 0.000 2.006 30 E HA -0.178 4.185 4.350 0.022 0.000 0.192 30 E C 2.269 178.983 176.600 0.191 0.000 0.993 30 E CA 0.873 57.441 56.400 0.278 0.000 0.808 30 E CB -0.038 29.806 29.700 0.241 0.000 0.764 30 E HN 0.354 nan 8.360 nan 0.000 0.449 31 R N 0.400 120.975 120.500 0.125 0.000 2.178 31 R HA -0.214 4.139 4.340 0.022 0.000 0.257 31 R C 2.344 178.706 176.300 0.103 0.000 1.163 31 R CA 1.698 57.857 56.100 0.097 0.000 0.981 31 R CB -0.458 29.888 30.300 0.077 0.000 0.878 31 R HN 0.297 nan 8.270 nan 0.000 0.454 32 M N -0.125 119.509 119.600 0.056 0.000 2.557 32 M HA -0.085 4.409 4.480 0.022 0.000 0.259 32 M C 0.913 177.217 176.300 0.007 0.000 1.086 32 M CA 1.293 56.629 55.300 0.061 0.000 1.096 32 M CB 0.163 32.681 32.600 -0.136 0.000 1.424 32 M HN 0.031 nan 8.290 nan 0.000 0.488 33 F N -0.232 119.758 119.950 0.067 0.000 2.270 33 F HA -0.006 4.535 4.527 0.024 0.000 0.295 33 F C 2.064 177.888 175.800 0.039 0.000 1.087 33 F CA 0.995 59.015 58.000 0.034 0.000 1.365 33 F CB -0.302 38.693 39.000 -0.008 0.000 1.056 33 F HN 0.081 nan 8.300 nan 0.000 0.506 34 I N -0.882 119.816 120.570 0.213 0.000 2.270 34 I HA -0.210 3.974 4.170 0.022 0.000 0.239 34 I C 2.124 178.245 176.117 0.006 0.000 1.080 34 I CA 1.260 62.619 61.300 0.098 0.000 1.383 34 I CB -0.446 37.594 38.000 0.065 0.000 1.097 34 I HN 0.038 nan 8.210 nan 0.000 0.420 35 T N 0.553 115.070 114.554 -0.063 0.000 2.699 35 T HA -0.219 4.145 4.350 0.022 0.000 0.268 35 T C -0.050 174.361 174.700 -0.481 0.000 1.036 35 T CA 1.526 63.431 62.100 -0.326 0.000 1.147 35 T CB -0.470 68.118 68.868 -0.467 0.000 0.862 35 T HN 0.323 nan 8.240 nan 0.000 0.446 36 Y N 1.067 121.387 120.300 0.034 0.000 2.686 36 Y HA 0.321 4.878 4.550 0.012 0.000 0.331 36 Y C -1.943 173.998 175.900 0.069 0.000 0.996 36 Y CA -2.866 55.256 58.100 0.037 0.000 1.293 36 Y CB 1.351 39.820 38.460 0.016 0.000 1.092 36 Y HN 0.006 nan 8.280 nan 0.000 0.524 37 P HA -0.243 nan 4.420 nan 0.000 0.215 37 P C 1.440 178.847 177.300 0.177 0.000 1.157 37 P CA 1.530 64.733 63.100 0.171 0.000 0.859 37 P CB 0.340 32.101 31.700 0.101 0.000 0.786 38 Q N 1.086 120.976 119.800 0.150 0.000 2.344 38 Q HA -0.194 4.159 4.340 0.022 0.000 0.212 38 Q C 1.431 177.525 176.000 0.158 0.000 0.991 38 Q CA 2.760 58.639 55.803 0.126 0.000 0.897 38 Q CB -1.935 26.872 28.738 0.115 0.000 0.915 38 Q HN 0.342 nan 8.270 nan 0.000 0.438 39 T N -2.748 111.933 114.554 0.212 0.000 3.118 39 T HA 0.096 4.460 4.350 0.022 0.000 0.260 39 T C 1.550 176.465 174.700 0.359 0.000 1.139 39 T CA 0.521 62.776 62.100 0.258 0.000 1.085 39 T CB 0.101 69.031 68.868 0.103 0.000 0.934 39 T HN 0.304 nan 8.240 nan 0.000 0.518 40 K N 0.621 121.241 120.400 0.366 0.000 2.148 40 K HA -0.049 4.284 4.320 0.022 0.000 0.204 40 K C 2.503 179.293 176.600 0.317 0.000 1.050 40 K CA 1.270 57.824 56.287 0.445 0.000 0.942 40 K CB -0.531 32.119 32.500 0.250 0.000 0.724 40 K HN 0.311 nan 8.250 nan 0.000 0.446 41 T N 0.151 114.787 114.554 0.135 0.000 2.802 41 T HA -0.195 4.168 4.350 0.022 0.000 0.269 41 T C 1.283 175.939 174.700 -0.073 0.000 1.062 41 T CA 1.418 63.495 62.100 -0.037 0.000 1.133 41 T CB -0.197 68.548 68.868 -0.205 0.000 0.852 41 T HN 0.235 nan 8.240 nan 0.000 0.485 42 Y N -0.833 119.584 120.300 0.194 0.000 2.519 42 Y HA 0.285 4.844 4.550 0.014 0.000 0.287 42 Y C 0.607 176.398 175.900 -0.180 0.000 1.128 42 Y CA 0.076 58.193 58.100 0.029 0.000 1.282 42 Y CB 0.103 38.574 38.460 0.018 0.000 1.027 42 Y HN 0.236 nan 8.280 nan 0.000 0.551 43 F N 1.204 121.208 119.950 0.090 0.000 2.438 43 F HA 0.310 4.848 4.527 0.018 0.000 0.315 43 F C -1.723 174.063 175.800 -0.023 0.000 1.258 43 F CA -2.099 55.849 58.000 -0.087 0.000 1.180 43 F CB 0.688 39.550 39.000 -0.230 0.000 1.412 43 F HN -0.093 nan 8.300 nan 0.000 0.544 44 P HA -0.201 nan 4.420 nan 0.000 0.217 44 P C 1.524 178.925 177.300 0.168 0.000 1.154 44 P CA 1.685 64.874 63.100 0.149 0.000 0.841 44 P CB -0.104 31.678 31.700 0.137 0.000 0.788 45 H N -2.107 117.042 119.070 0.132 0.000 2.545 45 H HA 0.055 4.623 4.556 0.021 0.000 0.282 45 H C 0.291 175.776 175.328 0.262 0.000 1.020 45 H CA -0.067 56.076 56.048 0.158 0.000 1.243 45 H CB -1.188 28.657 29.762 0.138 0.000 1.377 45 H HN 0.032 nan 8.280 nan 0.000 0.581 46 F N 2.822 122.532 119.950 -0.399 0.000 2.399 46 F HA 0.161 4.703 4.527 0.025 0.000 0.342 46 F C 0.569 176.267 175.800 -0.169 0.000 1.106 46 F CA -1.032 56.811 58.000 -0.263 0.000 1.196 46 F CB 0.890 39.796 39.000 -0.155 0.000 1.163 46 F HN 0.063 nan 8.300 nan 0.000 0.547 47 D N 3.899 124.185 120.400 -0.189 0.000 2.264 47 D HA 0.246 4.899 4.640 0.022 0.000 0.250 47 D C -0.469 175.664 176.300 -0.279 0.000 1.113 47 D CA -0.025 53.858 54.000 -0.194 0.000 0.871 47 D CB 0.602 41.346 40.800 -0.094 0.000 1.167 47 D HN 0.500 nan 8.370 nan 0.000 0.447 48 L N 3.708 124.654 121.223 -0.462 0.000 3.096 48 L HA 0.279 4.632 4.340 0.022 0.000 0.272 48 L C -0.375 176.221 176.870 -0.458 0.000 1.311 48 L CA -0.582 53.945 54.840 -0.522 0.000 0.943 48 L CB -0.001 41.608 42.059 -0.750 0.000 1.348 48 L HN 0.345 nan 8.230 nan 0.000 0.562 49 H N -0.892 118.113 119.070 -0.109 0.000 2.690 49 H HA 0.220 4.790 4.556 0.023 0.000 0.289 49 H C 0.205 175.538 175.328 0.009 0.000 1.089 49 H CA -0.781 55.245 56.048 -0.037 0.000 1.299 49 H CB 0.403 30.147 29.762 -0.030 0.000 1.405 49 H HN 0.202 nan 8.280 nan 0.000 0.463 50 H N 2.522 121.632 119.070 0.066 0.000 3.120 50 H HA -0.241 4.328 4.556 0.021 0.000 0.296 50 H C 1.402 176.766 175.328 0.061 0.000 0.945 50 H CA 1.386 57.469 56.048 0.059 0.000 1.304 50 H CB 0.262 30.057 29.762 0.056 0.000 1.142 50 H HN 1.056 nan 8.280 nan 0.000 0.605 51 G N 3.560 112.006 108.800 -0.589 0.000 2.361 51 G HA2 -0.318 3.656 3.960 0.022 0.000 0.294 51 G HA3 -0.318 3.656 3.960 0.022 0.000 0.294 51 G C 0.302 175.104 174.900 -0.164 0.000 1.004 51 G CA 0.962 45.796 45.100 -0.443 0.000 0.870 51 G HN 1.379 nan 8.290 nan 0.000 0.510 52 S N -0.821 114.824 115.700 -0.092 0.000 2.525 52 S HA 0.585 5.069 4.470 0.022 0.000 0.285 52 S C 1.885 176.435 174.600 -0.084 0.000 1.283 52 S CA 0.505 58.669 58.200 -0.059 0.000 1.072 52 S CB 1.630 64.785 63.200 -0.075 0.000 0.867 52 S HN 1.796 nan 8.310 nan 0.000 0.492 53 A N 3.767 126.542 122.820 -0.075 0.000 1.944 53 A HA -0.312 4.021 4.320 0.022 0.000 0.222 53 A C 2.291 179.821 177.584 -0.091 0.000 1.237 53 A CA 2.497 54.492 52.037 -0.071 0.000 0.668 53 A CB -1.284 17.677 19.000 -0.064 0.000 0.830 53 A HN 0.946 nan 8.150 nan 0.000 0.471 54 Q N -0.906 118.784 119.800 -0.183 0.000 1.990 54 Q HA -0.082 4.271 4.340 0.022 0.000 0.200 54 Q C 2.143 178.055 176.000 -0.147 0.000 0.980 54 Q CA 1.603 57.223 55.803 -0.304 0.000 0.832 54 Q CB -0.329 27.945 28.738 -0.773 0.000 0.897 54 Q HN 0.780 nan 8.270 nan 0.000 0.427 55 I N 1.021 121.536 120.570 -0.091 0.000 2.236 55 I HA -0.380 3.803 4.170 0.022 0.000 0.249 55 I C 2.276 178.499 176.117 0.178 0.000 1.102 55 I CA 1.278 62.699 61.300 0.201 0.000 1.365 55 I CB -0.484 37.626 38.000 0.183 0.000 1.051 55 I HN 0.205 nan 8.210 nan 0.000 0.420 56 K N 1.025 121.467 120.400 0.069 0.000 1.988 56 K HA -0.262 4.071 4.320 0.022 0.000 0.221 56 K C 2.316 178.972 176.600 0.093 0.000 1.053 56 K CA 2.082 58.405 56.287 0.061 0.000 0.959 56 K CB -0.413 32.095 32.500 0.012 0.000 0.728 56 K HN 0.374 nan 8.250 nan 0.000 0.447 57 A N 0.603 123.475 122.820 0.087 0.000 1.940 57 A HA -0.238 4.095 4.320 0.022 0.000 0.219 57 A C 1.942 179.631 177.584 0.175 0.000 1.176 57 A CA 2.088 54.188 52.037 0.106 0.000 0.631 57 A CB -0.830 18.221 19.000 0.085 0.000 0.814 57 A HN 0.518 nan 8.150 nan 0.000 0.446 58 H N -0.641 118.544 119.070 0.191 0.000 2.423 58 H HA 0.050 4.618 4.556 0.021 0.000 0.297 58 H C 2.062 177.487 175.328 0.163 0.000 1.075 58 H CA 1.588 57.788 56.048 0.253 0.000 1.342 58 H CB -0.359 29.688 29.762 0.475 0.000 1.395 58 H HN 0.346 nan 8.280 nan 0.000 0.530 59 G N 0.289 109.181 108.800 0.154 0.000 2.408 59 G HA2 -0.260 3.713 3.960 0.022 0.000 0.217 59 G HA3 -0.260 3.713 3.960 0.022 0.000 0.217 59 G C 1.603 176.514 174.900 0.017 0.000 1.150 59 G CA 0.623 45.767 45.100 0.073 0.000 0.776 59 G HN 0.453 nan 8.290 nan 0.000 0.542 60 K N 0.566 120.984 120.400 0.029 0.000 2.418 60 K HA 0.103 4.436 4.320 0.022 0.000 0.195 60 K C 2.123 178.717 176.600 -0.009 0.000 1.035 60 K CA 0.390 56.688 56.287 0.018 0.000 1.003 60 K CB -0.108 32.408 32.500 0.027 0.000 0.793 60 K HN 0.167 nan 8.250 nan 0.000 0.494 61 K N 0.438 120.809 120.400 -0.048 0.000 2.007 61 K HA -0.052 4.281 4.320 0.022 0.000 0.206 61 K C 2.013 178.538 176.600 -0.126 0.000 1.047 61 K CA 1.356 57.593 56.287 -0.083 0.000 0.937 61 K CB -0.005 32.423 32.500 -0.119 0.000 0.718 61 K HN -0.030 nan 8.250 nan 0.000 0.438 62 V N 1.484 121.258 119.914 -0.234 0.000 2.343 62 V HA -0.241 3.893 4.120 0.022 0.000 0.247 62 V C 2.394 178.426 176.094 -0.103 0.000 1.051 62 V CA 2.021 64.206 62.300 -0.191 0.000 1.036 62 V CB -0.832 30.858 31.823 -0.222 0.000 0.654 62 V HN 0.324 nan 8.190 nan 0.000 0.451 63 A N 0.454 123.235 122.820 -0.064 0.000 1.873 63 A HA -0.207 4.126 4.320 0.022 0.000 0.215 63 A C 2.055 179.668 177.584 0.049 0.000 1.186 63 A CA 1.956 53.987 52.037 -0.010 0.000 0.616 63 A CB -0.719 18.303 19.000 0.037 0.000 0.823 63 A HN 0.535 nan 8.150 nan 0.000 0.442 64 N N 0.113 118.834 118.700 0.035 0.000 2.443 64 N HA -0.030 4.724 4.740 0.022 0.000 0.184 64 N C 1.594 177.140 175.510 0.060 0.000 1.037 64 N CA 1.211 54.294 53.050 0.056 0.000 0.896 64 N CB -0.308 38.200 38.487 0.035 0.000 0.959 64 N HN 0.507 nan 8.380 nan 0.000 0.442 65 A N 0.254 123.096 122.820 0.037 0.000 1.887 65 A HA 0.105 4.439 4.320 0.022 0.000 0.212 65 A C 2.285 179.911 177.584 0.069 0.000 1.198 65 A CA 0.292 52.350 52.037 0.036 0.000 0.628 65 A CB -0.539 18.467 19.000 0.010 0.000 0.847 65 A HN 0.174 nan 8.150 nan 0.000 0.449 66 L N -0.216 121.054 121.223 0.080 0.000 2.013 66 L HA -0.255 4.099 4.340 0.022 0.000 0.212 66 L C 2.487 179.515 176.870 0.264 0.000 1.073 66 L CA 1.520 56.466 54.840 0.176 0.000 0.753 66 L CB -0.505 41.665 42.059 0.185 0.000 0.890 66 L HN 0.426 nan 8.230 nan 0.000 0.432 67 I N -0.495 120.260 120.570 0.308 0.000 2.045 67 I HA -0.350 3.833 4.170 0.022 0.000 0.233 67 I C 2.503 178.673 176.117 0.088 0.000 1.048 67 I CA 1.478 62.909 61.300 0.218 0.000 1.313 67 I CB -0.343 37.812 38.000 0.258 0.000 1.043 67 I HN 0.278 nan 8.210 nan 0.000 0.393 68 E N 1.185 121.446 120.200 0.103 0.000 2.246 68 E HA -0.379 3.984 4.350 0.022 0.000 0.232 68 E C 1.861 178.525 176.600 0.107 0.000 1.087 68 E CA 2.728 59.183 56.400 0.090 0.000 0.964 68 E CB -0.480 29.250 29.700 0.050 0.000 0.827 68 E HN 0.501 nan 8.360 nan 0.000 0.476 69 A N -0.144 122.738 122.820 0.103 0.000 1.865 69 A HA -0.180 4.153 4.320 0.022 0.000 0.217 69 A C 2.604 180.236 177.584 0.081 0.000 1.191 69 A CA 2.269 54.395 52.037 0.148 0.000 0.623 69 A CB -1.006 18.138 19.000 0.240 0.000 0.826 69 A HN 0.245 nan 8.150 nan 0.000 0.444 70 V N 1.232 121.086 119.914 -0.099 0.000 2.370 70 V HA -0.348 3.786 4.120 0.022 0.000 0.252 70 V C 2.259 178.195 176.094 -0.263 0.000 1.068 70 V CA 2.287 64.283 62.300 -0.506 0.000 1.061 70 V CB -1.265 29.988 31.823 -0.949 0.000 0.656 70 V HN 0.567 nan 8.190 nan 0.000 0.455 71 N N -0.256 118.389 118.700 -0.092 0.000 2.084 71 N HA -0.126 4.627 4.740 0.022 0.000 0.190 71 N C 1.487 176.919 175.510 -0.130 0.000 1.030 71 N CA 1.434 54.441 53.050 -0.072 0.000 0.849 71 N CB -0.461 38.050 38.487 0.041 0.000 1.012 71 N HN 0.620 nan 8.380 nan 0.000 0.423 72 H N 0.203 119.241 119.070 -0.053 0.000 2.640 72 H HA 0.217 4.787 4.556 0.022 0.000 0.312 72 H C 1.290 176.601 175.328 -0.030 0.000 1.110 72 H CA -0.286 55.742 56.048 -0.033 0.000 1.098 72 H CB 0.050 29.805 29.762 -0.012 0.000 1.485 72 H HN 0.148 nan 8.280 nan 0.000 0.526 73 I N 0.722 121.294 120.570 0.004 0.000 2.462 73 I HA -0.311 3.872 4.170 0.022 0.000 0.259 73 I C 1.160 177.292 176.117 0.026 0.000 1.156 73 I CA 1.413 62.704 61.300 -0.014 0.000 1.417 73 I CB 0.194 38.109 38.000 -0.142 0.000 1.088 73 I HN 0.235 nan 8.210 nan 0.000 0.442 74 D N -0.073 120.339 120.400 0.021 0.000 2.348 74 D HA -0.017 4.636 4.640 0.022 0.000 0.211 74 D C 0.150 176.473 176.300 0.040 0.000 0.998 74 D CA 0.730 54.742 54.000 0.021 0.000 0.873 74 D CB 0.087 40.888 40.800 0.001 0.000 0.925 74 D HN 0.287 nan 8.370 nan 0.000 0.524 75 D N -0.098 120.341 120.400 0.065 0.000 2.517 75 D HA 0.162 4.815 4.640 0.022 0.000 0.263 75 D C 1.251 177.584 176.300 0.054 0.000 1.233 75 D CA -0.281 53.751 54.000 0.054 0.000 0.849 75 D CB 0.161 40.991 40.800 0.049 0.000 1.261 75 D HN -0.108 nan 8.370 nan 0.000 0.516 76 I N 0.138 120.740 120.570 0.054 0.000 2.113 76 I HA -0.230 3.953 4.170 0.022 0.000 0.238 76 I C 2.179 178.305 176.117 0.015 0.000 1.070 76 I CA 0.464 61.795 61.300 0.053 0.000 1.332 76 I CB -0.574 37.463 38.000 0.061 0.000 1.044 76 I HN 0.153 nan 8.210 nan 0.000 0.402 77 S N 1.456 117.158 115.700 0.004 0.000 2.506 77 S HA -0.305 4.178 4.470 0.022 0.000 0.312 77 S C 2.089 176.678 174.600 -0.018 0.000 1.079 77 S CA 1.831 60.024 58.200 -0.011 0.000 1.755 77 S CB -1.556 61.638 63.200 -0.011 0.000 1.371 77 S HN 0.658 nan 8.310 nan 0.000 0.430 78 G N 0.815 109.603 108.800 -0.020 0.000 2.833 78 G HA2 -0.083 3.890 3.960 0.022 0.000 0.218 78 G HA3 -0.083 3.890 3.960 0.022 0.000 0.218 78 G C 1.125 175.993 174.900 -0.054 0.000 1.110 78 G CA 1.289 46.370 45.100 -0.032 0.000 0.715 78 G HN 0.689 nan 8.290 nan 0.000 0.598 79 A N -0.483 122.307 122.820 -0.051 0.000 1.924 79 A HA 0.445 4.778 4.320 0.022 0.000 0.211 79 A C 2.106 179.663 177.584 -0.046 0.000 1.198 79 A CA 0.765 52.755 52.037 -0.079 0.000 0.657 79 A CB 0.118 19.086 19.000 -0.055 0.000 0.852 79 A HN 0.339 nan 8.150 nan 0.000 0.454 80 L N -0.106 121.104 121.223 -0.022 0.000 2.781 80 L HA 0.036 4.389 4.340 0.022 0.000 0.245 80 L C 2.379 179.249 176.870 -0.001 0.000 1.118 80 L CA 0.841 55.676 54.840 -0.007 0.000 0.918 80 L CB -0.059 41.996 42.059 -0.007 0.000 1.246 80 L HN 0.475 nan 8.230 nan 0.000 0.526 81 S N 1.827 117.518 115.700 -0.014 0.000 2.399 81 S HA -0.340 4.144 4.470 0.022 0.000 0.235 81 S C 1.881 176.477 174.600 -0.007 0.000 1.063 81 S CA 2.150 60.341 58.200 -0.016 0.000 1.070 81 S CB -0.623 62.564 63.200 -0.023 0.000 0.904 81 S HN 0.639 nan 8.310 nan 0.000 0.456 82 K N 2.135 122.532 120.400 -0.005 0.000 2.103 82 K HA -0.059 4.275 4.320 0.022 0.000 0.207 82 K C 1.982 178.593 176.600 0.019 0.000 1.048 82 K CA 1.701 57.987 56.287 -0.001 0.000 0.930 82 K CB -0.880 31.616 32.500 -0.006 0.000 0.716 82 K HN 0.512 nan 8.250 nan 0.000 0.444 83 L N 1.476 122.729 121.223 0.049 0.000 2.622 83 L HA 0.007 4.360 4.340 0.022 0.000 0.233 83 L C 2.509 179.484 176.870 0.175 0.000 1.156 83 L CA 0.303 55.218 54.840 0.124 0.000 0.866 83 L CB -0.394 41.766 42.059 0.168 0.000 0.980 83 L HN 0.306 nan 8.230 nan 0.000 0.448 84 S N 0.570 116.311 115.700 0.068 0.000 2.335 84 S HA -0.157 4.327 4.470 0.022 0.000 0.217 84 S C 1.606 176.202 174.600 -0.006 0.000 1.032 84 S CA 1.265 59.479 58.200 0.023 0.000 0.985 84 S CB -0.027 63.157 63.200 -0.027 0.000 0.896 84 S HN 0.408 nan 8.310 nan 0.000 0.445 85 D N 1.053 121.439 120.400 -0.023 0.000 2.221 85 D HA -0.072 4.581 4.640 0.022 0.000 0.204 85 D C 1.787 178.062 176.300 -0.043 0.000 0.982 85 D CA 0.599 54.574 54.000 -0.042 0.000 0.857 85 D CB -0.366 40.412 40.800 -0.037 0.000 0.934 85 D HN 0.304 nan 8.370 nan 0.000 0.475 86 L N -0.071 121.133 121.223 -0.032 0.000 1.993 86 L HA -0.116 4.237 4.340 0.022 0.000 0.206 86 L C 2.090 178.898 176.870 -0.104 0.000 1.074 86 L CA 1.834 56.622 54.840 -0.087 0.000 0.746 86 L CB -0.547 41.435 42.059 -0.128 0.000 0.896 86 L HN 0.012 nan 8.230 nan 0.000 0.435 87 H N -1.004 118.058 119.070 -0.013 0.000 2.321 87 H HA -0.080 4.490 4.556 0.023 0.000 0.300 87 H C 2.013 177.331 175.328 -0.016 0.000 1.087 87 H CA 1.828 57.891 56.048 0.024 0.000 1.319 87 H CB -0.190 29.674 29.762 0.170 0.000 1.379 87 H HN 0.521 nan 8.280 nan 0.000 0.501 88 A N -0.028 122.789 122.820 -0.006 0.000 1.861 88 A HA -0.113 4.220 4.320 0.022 0.000 0.212 88 A C 2.183 179.671 177.584 -0.160 0.000 1.199 88 A CA 1.187 53.071 52.037 -0.254 0.000 0.613 88 A CB -0.284 18.408 19.000 -0.513 0.000 0.846 88 A HN 0.263 nan 8.150 nan 0.000 0.446 89 Q N -0.506 119.226 119.800 -0.113 0.000 2.083 89 Q HA -0.014 4.339 4.340 0.022 0.000 0.198 89 Q C 1.856 177.832 176.000 -0.042 0.000 0.969 89 Q CA 1.967 57.725 55.803 -0.074 0.000 0.838 89 Q CB -0.049 28.650 28.738 -0.065 0.000 0.900 89 Q HN 0.570 nan 8.270 nan 0.000 0.436 90 K N -1.222 119.151 120.400 -0.045 0.000 2.161 90 K HA 0.221 4.554 4.320 0.022 0.000 0.205 90 K C 1.846 178.431 176.600 -0.026 0.000 1.035 90 K CA 0.424 56.685 56.287 -0.042 0.000 0.970 90 K CB -0.101 32.359 32.500 -0.066 0.000 0.866 90 K HN 0.053 nan 8.250 nan 0.000 0.461 91 L N 0.451 121.651 121.223 -0.039 0.000 2.109 91 L HA 0.013 4.366 4.340 0.022 0.000 0.207 91 L C 0.141 177.075 176.870 0.107 0.000 1.086 91 L CA 0.601 55.432 54.840 -0.016 0.000 0.760 91 L CB -0.109 41.876 42.059 -0.124 0.000 0.910 91 L HN 0.252 nan 8.230 nan 0.000 0.437 92 R N -0.556 120.019 120.500 0.124 0.000 3.336 92 R HA -0.135 4.219 4.340 0.022 0.000 0.260 92 R C -0.505 175.990 176.300 0.326 0.000 1.032 92 R CA -0.197 56.041 56.100 0.230 0.000 0.693 92 R CB -2.099 28.321 30.300 0.201 0.000 1.134 92 R HN 0.051 nan 8.270 nan 0.000 0.433 93 V N 1.386 121.432 119.914 0.219 0.000 2.493 93 V HA -0.059 4.074 4.120 0.022 0.000 0.292 93 V C 1.096 177.380 176.094 0.316 0.000 1.016 93 V CA 0.250 62.553 62.300 0.006 0.000 1.097 93 V CB 0.855 32.670 31.823 -0.013 0.000 0.947 93 V HN 0.180 nan 8.190 nan 0.000 0.479 94 D N 8.076 128.651 120.400 0.291 0.000 2.363 94 D HA 0.081 4.734 4.640 0.022 0.000 0.263 94 D C -1.411 175.019 176.300 0.215 0.000 1.258 94 D CA -1.775 52.363 54.000 0.231 0.000 0.907 94 D CB 1.542 42.479 40.800 0.229 0.000 1.107 94 D HN 0.293 nan 8.370 nan 0.000 0.495 95 P HA -0.205 nan 4.420 nan 0.000 0.226 95 P C 1.344 178.708 177.300 0.107 0.000 1.139 95 P CA 0.794 63.908 63.100 0.023 0.000 0.777 95 P CB 0.071 31.604 31.700 -0.278 0.000 0.757 96 V N -4.246 115.731 119.914 0.106 0.000 2.535 96 V HA -0.128 4.005 4.120 0.022 0.000 0.246 96 V C 1.753 177.881 176.094 0.057 0.000 1.045 96 V CA 1.514 63.851 62.300 0.062 0.000 1.058 96 V CB -1.618 30.226 31.823 0.035 0.000 0.689 96 V HN 0.055 nan 8.190 nan 0.000 0.461 97 N N 0.966 119.704 118.700 0.063 0.000 2.069 97 N HA -0.130 4.623 4.740 0.022 0.000 0.191 97 N C 1.654 177.098 175.510 -0.110 0.000 1.031 97 N CA 1.912 54.914 53.050 -0.080 0.000 0.852 97 N CB -0.598 37.803 38.487 -0.144 0.000 1.018 97 N HN 0.470 nan 8.380 nan 0.000 0.423 98 F N 1.481 121.352 119.950 -0.132 0.000 2.204 98 F HA -0.270 4.264 4.527 0.012 0.000 0.301 98 F C 2.133 177.858 175.800 -0.125 0.000 1.058 98 F CA 1.243 59.161 58.000 -0.138 0.000 1.313 98 F CB -0.201 38.721 39.000 -0.129 0.000 1.051 98 F HN 0.063 nan 8.300 nan 0.000 0.505 99 K N 0.019 120.447 120.400 0.047 0.000 2.076 99 K HA -0.046 4.287 4.320 0.022 0.000 0.204 99 K C 2.031 178.564 176.600 -0.111 0.000 1.051 99 K CA 0.976 57.253 56.287 -0.017 0.000 0.949 99 K CB -0.327 32.162 32.500 -0.019 0.000 0.726 99 K HN 0.275 nan 8.250 nan 0.000 0.443 100 L N 1.316 122.388 121.223 -0.252 0.000 1.989 100 L HA -0.211 4.142 4.340 0.022 0.000 0.211 100 L C 2.600 179.299 176.870 -0.286 0.000 1.071 100 L CA 1.171 55.701 54.840 -0.516 0.000 0.749 100 L CB -0.626 40.911 42.059 -0.870 0.000 0.890 100 L HN 0.219 nan 8.230 nan 0.000 0.431 101 L N 0.079 121.172 121.223 -0.217 0.000 2.042 101 L HA -0.146 4.207 4.340 0.022 0.000 0.210 101 L C 2.402 179.264 176.870 -0.014 0.000 1.076 101 L CA 1.797 56.560 54.840 -0.128 0.000 0.749 101 L CB -0.658 41.289 42.059 -0.188 0.000 0.893 101 L HN 0.260 nan 8.230 nan 0.000 0.432 102 G N -0.929 107.868 108.800 -0.005 0.000 2.432 102 G HA2 -0.356 3.617 3.960 0.022 0.000 0.219 102 G HA3 -0.356 3.617 3.960 0.022 0.000 0.219 102 G C 1.438 176.405 174.900 0.112 0.000 1.135 102 G CA 0.875 46.024 45.100 0.082 0.000 0.767 102 G HN 0.494 nan 8.290 nan 0.000 0.550 103 Q N 0.103 119.935 119.800 0.053 0.000 2.083 103 Q HA -0.040 4.313 4.340 0.022 0.000 0.198 103 Q C 2.405 178.454 176.000 0.081 0.000 0.969 103 Q CA 1.789 57.631 55.803 0.065 0.000 0.838 103 Q CB -0.896 27.883 28.738 0.068 0.000 0.900 103 Q HN 0.381 nan 8.270 nan 0.000 0.436 104 C N 0.026 119.388 119.300 0.104 0.000 2.457 104 C HA 0.028 4.501 4.460 0.022 0.000 0.278 104 C C 2.336 177.391 174.990 0.108 0.000 1.309 104 C CA 0.321 59.404 59.018 0.108 0.000 1.735 104 C CB -1.409 26.400 27.740 0.115 0.000 1.992 104 C HN 0.615 nan 8.230 nan 0.000 0.493 105 F N 1.796 121.739 119.950 -0.012 0.000 2.075 105 F HA -0.052 4.486 4.527 0.018 0.000 0.297 105 F C 2.033 177.819 175.800 -0.023 0.000 1.113 105 F CA 1.468 59.461 58.000 -0.012 0.000 1.218 105 F CB -0.687 38.318 39.000 0.009 0.000 0.984 105 F HN 0.070 nan 8.300 nan 0.000 0.472 106 L N -0.447 120.708 121.223 -0.113 0.000 2.642 106 L HA -0.160 4.193 4.340 0.022 0.000 0.236 106 L C 1.900 178.634 176.870 -0.227 0.000 1.169 106 L CA 0.187 54.886 54.840 -0.235 0.000 0.851 106 L CB -0.534 41.452 42.059 -0.121 0.000 0.968 106 L HN 0.125 nan 8.230 nan 0.000 0.453 107 V N -1.553 118.265 119.914 -0.160 0.000 2.492 107 V HA -0.123 4.010 4.120 0.022 0.000 0.241 107 V C 2.273 178.260 176.094 -0.178 0.000 1.041 107 V CA 0.678 62.898 62.300 -0.133 0.000 1.057 107 V CB 0.648 32.438 31.823 -0.056 0.000 0.711 107 V HN 0.098 nan 8.190 nan 0.000 0.468 108 V N 0.227 120.029 119.914 -0.187 0.000 2.231 108 V HA -0.289 3.844 4.120 0.022 0.000 0.248 108 V C 2.469 178.406 176.094 -0.262 0.000 1.054 108 V CA 2.367 64.540 62.300 -0.212 0.000 1.015 108 V CB -0.677 31.015 31.823 -0.218 0.000 0.638 108 V HN 0.387 nan 8.190 nan 0.000 0.444 109 V N 0.308 119.980 119.914 -0.403 0.000 2.250 109 V HA -0.342 3.791 4.120 0.022 0.000 0.250 109 V C 2.663 178.664 176.094 -0.156 0.000 1.060 109 V CA 2.354 64.484 62.300 -0.284 0.000 1.030 109 V CB -1.233 30.343 31.823 -0.413 0.000 0.643 109 V HN 0.608 nan 8.190 nan 0.000 0.445 110 A N -1.093 121.609 122.820 -0.197 0.000 2.125 110 A HA -0.100 4.233 4.320 0.022 0.000 0.219 110 A C 2.144 179.621 177.584 -0.178 0.000 1.156 110 A CA 1.491 53.435 52.037 -0.155 0.000 0.671 110 A CB -0.507 18.398 19.000 -0.159 0.000 0.794 110 A HN 0.559 nan 8.150 nan 0.000 0.459 111 I N -1.764 118.647 120.570 -0.266 0.000 2.584 111 I HA -0.079 4.104 4.170 0.022 0.000 0.255 111 I C 2.135 177.930 176.117 -0.538 0.000 1.145 111 I CA 0.774 61.827 61.300 -0.411 0.000 1.462 111 I CB -0.200 37.464 38.000 -0.560 0.000 1.102 111 I HN 0.435 nan 8.210 nan 0.000 0.433 112 H N -1.086 117.812 119.070 -0.287 0.000 2.506 112 H HA 0.188 4.757 4.556 0.021 0.000 0.289 112 H C 0.402 175.427 175.328 -0.506 0.000 1.009 112 H CA 0.596 56.405 56.048 -0.399 0.000 1.303 112 H CB 0.461 29.932 29.762 -0.485 0.000 1.453 112 H HN 0.285 nan 8.280 nan 0.000 0.526 113 H N 1.497 120.569 119.070 0.004 0.000 2.369 113 H HA 0.147 4.716 4.556 0.021 0.000 0.228 113 H C -1.730 173.569 175.328 -0.048 0.000 1.548 113 H CA -1.774 54.263 56.048 -0.018 0.000 1.275 113 H CB 1.028 30.778 29.762 -0.019 0.000 1.549 113 H HN 0.288 nan 8.280 nan 0.000 0.542 114 P HA -0.199 nan 4.420 nan 0.000 0.210 114 P C 1.899 179.207 177.300 0.013 0.000 1.185 114 P CA 1.636 64.725 63.100 -0.017 0.000 0.924 114 P CB 0.125 31.801 31.700 -0.041 0.000 0.786 115 S N -0.458 115.255 115.700 0.022 0.000 2.469 115 S HA -0.056 4.427 4.470 0.022 0.000 0.238 115 S C 1.957 176.578 174.600 0.035 0.000 0.998 115 S CA 1.203 59.419 58.200 0.026 0.000 0.957 115 S CB -1.091 62.124 63.200 0.025 0.000 0.764 115 S HN 0.180 nan 8.310 nan 0.000 0.514 116 A N 0.355 123.206 122.820 0.052 0.000 2.095 116 A HA 0.474 4.808 4.320 0.022 0.000 0.212 116 A C 1.177 178.779 177.584 0.031 0.000 1.162 116 A CA 0.022 52.084 52.037 0.041 0.000 0.753 116 A CB -0.264 18.759 19.000 0.038 0.000 0.840 116 A HN 0.550 nan 8.150 nan 0.000 0.468 117 L N 2.766 124.007 121.223 0.030 0.000 2.423 117 L HA 0.257 4.610 4.340 0.022 0.000 0.249 117 L C 0.757 177.651 176.870 0.040 0.000 1.276 117 L CA 0.136 54.987 54.840 0.018 0.000 1.199 117 L CB -0.714 41.328 42.059 -0.028 0.000 1.407 117 L HN 0.363 nan 8.230 nan 0.000 0.410 118 T N 0.060 114.646 114.554 0.053 0.000 2.770 118 T HA 0.380 4.743 4.350 0.022 0.000 0.281 118 T C -1.524 173.232 174.700 0.094 0.000 0.981 118 T CA -1.366 60.770 62.100 0.060 0.000 0.955 118 T CB 0.508 69.402 68.868 0.043 0.000 1.060 118 T HN 0.189 nan 8.240 nan 0.000 0.531 119 P HA -0.128 nan 4.420 nan 0.000 0.215 119 P C 1.327 178.666 177.300 0.065 0.000 1.163 119 P CA 1.346 64.486 63.100 0.066 0.000 0.894 119 P CB -0.026 31.689 31.700 0.026 0.000 0.791 120 E N -1.091 119.140 120.200 0.052 0.000 2.150 120 E HA -0.092 4.271 4.350 0.022 0.000 0.193 120 E C 1.851 178.497 176.600 0.077 0.000 0.985 120 E CA 0.800 57.230 56.400 0.049 0.000 0.814 120 E CB -0.752 28.968 29.700 0.034 0.000 0.752 120 E HN 0.061 nan 8.360 nan 0.000 0.466 121 V N -0.049 119.919 119.914 0.091 0.000 2.788 121 V HA -0.173 3.960 4.120 0.022 0.000 0.251 121 V C 2.071 178.258 176.094 0.155 0.000 1.068 121 V CA 1.614 63.975 62.300 0.102 0.000 1.090 121 V CB -0.538 31.328 31.823 0.072 0.000 0.710 121 V HN 0.389 nan 8.190 nan 0.000 0.467 122 H N 0.692 119.786 119.070 0.041 0.000 2.293 122 H HA -0.138 4.429 4.556 0.019 0.000 0.300 122 H C 2.237 177.601 175.328 0.060 0.000 1.082 122 H CA 1.593 57.667 56.048 0.043 0.000 1.308 122 H CB 0.048 29.827 29.762 0.028 0.000 1.375 122 H HN 0.393 nan 8.280 nan 0.000 0.495 123 A N 0.525 123.469 122.820 0.207 0.000 1.873 123 A HA -0.264 4.069 4.320 0.022 0.000 0.211 123 A C 2.573 180.248 177.584 0.152 0.000 1.218 123 A CA 2.198 54.300 52.037 0.108 0.000 0.659 123 A CB -1.438 17.583 19.000 0.034 0.000 0.853 123 A HN 0.577 nan 8.150 nan 0.000 0.466 124 S N -0.519 115.255 115.700 0.123 0.000 2.407 124 S HA -0.282 4.201 4.470 0.022 0.000 0.244 124 S C 1.823 176.543 174.600 0.201 0.000 1.077 124 S CA 1.914 60.193 58.200 0.131 0.000 1.159 124 S CB -0.761 62.497 63.200 0.096 0.000 1.045 124 S HN 0.450 nan 8.310 nan 0.000 0.438 125 L N 1.697 123.055 121.223 0.225 0.000 2.137 125 L HA -0.183 4.170 4.340 0.022 0.000 0.213 125 L C 1.952 179.012 176.870 0.317 0.000 1.085 125 L CA 2.094 57.119 54.840 0.309 0.000 0.760 125 L CB -0.842 41.363 42.059 0.244 0.000 0.893 125 L HN 0.322 nan 8.230 nan 0.000 0.434 126 D N -1.478 119.074 120.400 0.253 0.000 2.213 126 D HA -0.128 4.525 4.640 0.022 0.000 0.205 126 D C 2.108 178.505 176.300 0.161 0.000 0.961 126 D CA 0.913 55.037 54.000 0.207 0.000 0.853 126 D CB 0.146 41.076 40.800 0.217 0.000 0.967 126 D HN 0.222 nan 8.370 nan 0.000 0.496 127 K N -0.471 120.027 120.400 0.164 0.000 2.009 127 K HA -0.159 4.174 4.320 0.022 0.000 0.210 127 K C 2.038 178.743 176.600 0.175 0.000 1.049 127 K CA 1.177 57.547 56.287 0.137 0.000 0.929 127 K CB -0.469 32.106 32.500 0.125 0.000 0.714 127 K HN 0.169 nan 8.250 nan 0.000 0.440 128 F N 2.163 122.153 119.950 0.066 0.000 2.065 128 F HA -0.210 4.332 4.527 0.025 0.000 0.298 128 F C 1.826 177.662 175.800 0.060 0.000 1.112 128 F CA 1.481 59.512 58.000 0.052 0.000 1.212 128 F CB -0.596 38.441 39.000 0.062 0.000 0.975 128 F HN -0.072 nan 8.300 nan 0.000 0.476 129 L N -0.838 120.298 121.223 -0.145 0.000 2.265 129 L HA -0.272 4.082 4.340 0.022 0.000 0.215 129 L C 2.426 179.206 176.870 -0.150 0.000 1.117 129 L CA 0.888 55.577 54.840 -0.252 0.000 0.782 129 L CB -0.810 41.239 42.059 -0.017 0.000 0.914 129 L HN 0.318 nan 8.230 nan 0.000 0.441 130 C N -0.951 118.313 119.300 -0.061 0.000 2.485 130 C HA 0.087 4.560 4.460 0.022 0.000 0.277 130 C C 2.949 177.903 174.990 -0.061 0.000 1.376 130 C CA 0.510 59.505 59.018 -0.038 0.000 1.759 130 C CB -0.632 27.111 27.740 0.004 0.000 1.970 130 C HN 0.596 nan 8.230 nan 0.000 0.509 131 A N 0.437 123.219 122.820 -0.063 0.000 1.935 131 A HA 0.020 4.354 4.320 0.022 0.000 0.214 131 A C 2.204 179.721 177.584 -0.112 0.000 1.178 131 A CA 1.406 53.408 52.037 -0.059 0.000 0.640 131 A CB -0.613 18.386 19.000 -0.001 0.000 0.825 131 A HN 0.299 nan 8.150 nan 0.000 0.447 132 V N 0.224 120.014 119.914 -0.207 0.000 2.282 132 V HA -0.260 3.873 4.120 0.022 0.000 0.249 132 V C 2.766 178.770 176.094 -0.149 0.000 1.057 132 V CA 2.228 64.382 62.300 -0.243 0.000 1.032 132 V CB -1.448 30.102 31.823 -0.454 0.000 0.645 132 V HN 0.591 nan 8.190 nan 0.000 0.447 133 G N -0.941 107.784 108.800 -0.124 0.000 2.421 133 G HA2 -0.059 3.914 3.960 0.022 0.000 0.217 133 G HA3 -0.059 3.914 3.960 0.022 0.000 0.217 133 G C 1.659 176.405 174.900 -0.256 0.000 1.143 133 G CA 0.777 45.802 45.100 -0.126 0.000 0.784 133 G HN 0.632 nan 8.290 nan 0.000 0.541 134 A N -0.062 122.660 122.820 -0.164 0.000 2.121 134 A HA 0.254 4.588 4.320 0.022 0.000 0.218 134 A C 2.392 179.901 177.584 -0.126 0.000 1.154 134 A CA 1.445 53.399 52.037 -0.138 0.000 0.679 134 A CB -0.129 18.821 19.000 -0.083 0.000 0.795 134 A HN 0.238 nan 8.150 nan 0.000 0.458 135 V N -1.011 118.829 119.914 -0.124 0.000 2.492 135 V HA -0.065 4.069 4.120 0.022 0.000 0.241 135 V C 2.219 178.247 176.094 -0.110 0.000 1.041 135 V CA 1.111 63.355 62.300 -0.094 0.000 1.057 135 V CB -0.548 31.235 31.823 -0.066 0.000 0.711 135 V HN 0.442 nan 8.190 nan 0.000 0.468 136 L N 1.132 122.275 121.223 -0.134 0.000 2.261 136 L HA -0.133 4.220 4.340 0.022 0.000 0.216 136 L C 2.388 179.145 176.870 -0.188 0.000 1.114 136 L CA 2.403 57.176 54.840 -0.111 0.000 0.777 136 L CB -0.956 41.066 42.059 -0.062 0.000 0.910 136 L HN 0.624 nan 8.230 nan 0.000 0.440 137 T N -5.606 108.779 114.554 -0.282 0.000 3.022 137 T HA 0.240 4.604 4.350 0.022 0.000 0.250 137 T C 1.942 176.577 174.700 -0.108 0.000 1.060 137 T CA 0.354 62.328 62.100 -0.210 0.000 1.013 137 T CB -0.084 68.685 68.868 -0.166 0.000 0.982 137 T HN 0.142 nan 8.240 nan 0.000 0.508 138 A N 3.005 125.762 122.820 -0.105 0.000 1.954 138 A HA -0.257 4.076 4.320 0.022 0.000 0.222 138 A C 2.231 179.774 177.584 -0.068 0.000 1.199 138 A CA 1.756 53.755 52.037 -0.062 0.000 0.657 138 A CB -0.722 18.241 19.000 -0.061 0.000 0.823 138 A HN 0.342 nan 8.150 nan 0.000 0.463 139 K N -1.264 119.047 120.400 -0.148 0.000 2.520 139 K HA -0.157 4.176 4.320 0.022 0.000 0.197 139 K C 1.295 177.794 176.600 -0.168 0.000 1.044 139 K CA 1.049 57.233 56.287 -0.172 0.000 0.938 139 K CB -0.484 31.880 32.500 -0.227 0.000 0.767 139 K HN 0.758 nan 8.250 nan 0.000 0.481 140 Y N 0.273 120.542 120.300 -0.052 0.000 2.395 140 Y HA -0.015 4.556 4.550 0.034 0.000 0.293 140 Y C 1.205 177.081 175.900 -0.040 0.000 1.123 140 Y CA 0.457 58.528 58.100 -0.047 0.000 1.227 140 Y CB 0.188 38.607 38.460 -0.069 0.000 1.012 140 Y HN -0.034 nan 8.280 nan 0.000 0.552 141 R N 0.000 120.557 120.500 0.095 0.000 2.786 141 R HA 0.000 4.353 4.340 0.022 0.000 0.208 141 R CA 0.000 56.128 56.100 0.046 0.000 0.921 141 R CB 0.000 30.315 30.300 0.025 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535