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 1fnt_1_R DATA FIRST_RESID 5 DATA SEQUENCE DRALSIFSPD GHIFQVEYAL EAVKRGTCAV GVKGKNCVVL GCERRSTLKL DATA SEQUENCE QDTRITPSKV SKIDSHVVLS FSGLNADSRI LIEKARVEAQ SHRLTLEDPV DATA SEQUENCE TVEYLTRYVA GVQQRYTQSG GVRPFGVSTL IAGFDPRDDE PKLYQTEPSG DATA SEQUENCE IYSSWSAQTI GRNSKTVREF LEKNYDRKEP PATVEECVKL TVRSLLEVVQ DATA SEQUENCE TGAKNIEITV VKPDSDIVAL SSEEINQYVT QIEQEKQEQ 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.313 176.300 0.021 0.000 2.045 5 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 5 D CB 0.000 40.827 40.800 0.045 0.000 0.688 6 R N -0.042 120.477 120.500 0.031 0.000 2.412 6 R HA 0.978 5.318 4.340 0.000 0.000 0.304 6 R C 0.144 176.506 176.300 0.104 0.000 1.066 6 R CA 0.093 56.256 56.100 0.105 0.000 0.923 6 R CB 0.721 31.153 30.300 0.219 0.000 1.156 6 R HN 2.000 nan 8.270 nan 0.000 0.513 7 A N 0.890 123.758 122.820 0.080 0.000 2.240 7 A HA 0.532 4.852 4.320 0.000 0.000 0.225 7 A C 0.527 178.123 177.584 0.021 0.000 2.778 7 A CA 0.115 52.184 52.037 0.053 0.000 1.834 7 A CB -1.128 17.893 19.000 0.036 0.000 0.363 7 A HN 2.295 nan 8.150 nan 0.000 0.767 8 L N 0.027 121.259 121.223 0.016 0.000 2.747 8 L HA 0.504 4.844 4.340 0.000 0.000 0.286 8 L C 1.108 177.935 176.870 -0.071 0.000 1.216 8 L CA 1.842 56.661 54.840 -0.035 0.000 0.930 8 L CB -0.270 41.758 42.059 -0.051 0.000 1.216 8 L HN 1.737 nan 8.230 nan 0.000 0.486 9 S N 1.020 116.653 115.700 -0.110 0.000 3.784 9 S HA 0.313 4.783 4.470 0.000 0.000 0.112 9 S C -0.422 174.084 174.600 -0.157 0.000 0.832 9 S CA 0.626 58.748 58.200 -0.130 0.000 1.313 9 S CB -1.003 62.151 63.200 -0.077 0.000 0.938 9 S HN 2.267 nan 8.310 nan 0.000 0.711 10 I N -1.407 119.063 120.570 -0.166 0.000 3.074 10 I HA 0.875 5.045 4.170 0.000 0.000 0.310 10 I C -1.101 174.926 176.117 -0.149 0.000 1.153 10 I CA -1.202 60.028 61.300 -0.117 0.000 0.993 10 I CB 0.672 38.673 38.000 0.000 0.000 1.237 10 I HN -0.026 nan 8.210 nan 0.000 0.443 11 F N 1.568 121.548 119.950 0.050 0.000 2.422 11 F HA 0.695 5.222 4.527 -0.000 0.000 0.333 11 F C 0.935 176.798 175.800 0.105 0.000 1.095 11 F CA -0.309 57.731 58.000 0.067 0.000 1.038 11 F CB 1.980 41.007 39.000 0.044 0.000 1.156 11 F HN 0.751 nan 8.300 nan 0.000 0.483 12 S N 2.944 118.911 115.700 0.445 0.000 2.614 12 S HA 0.308 4.778 4.470 0.000 0.000 0.265 12 S C -1.968 172.781 174.600 0.249 0.000 1.303 12 S CA -0.961 57.456 58.200 0.360 0.000 1.000 12 S CB 1.244 64.763 63.200 0.531 0.000 0.935 12 S HN 0.400 nan 8.310 nan 0.000 0.551 13 P HA -0.045 nan 4.420 nan 0.000 0.216 13 P C 0.200 177.548 177.300 0.080 0.000 1.150 13 P CA 1.196 64.354 63.100 0.096 0.000 0.837 13 P CB -0.077 31.666 31.700 0.071 0.000 0.786 14 D N -1.640 118.837 120.400 0.127 0.000 2.319 14 D HA 0.203 4.843 4.640 0.000 0.000 0.230 14 D C 0.947 177.361 176.300 0.190 0.000 1.094 14 D CA 0.558 54.640 54.000 0.137 0.000 0.856 14 D CB -0.726 40.160 40.800 0.143 0.000 0.915 14 D HN 0.085 nan 8.370 nan 0.000 0.517 15 G N 1.281 110.170 108.800 0.148 0.000 2.368 15 G HA2 -0.241 3.719 3.960 0.000 0.000 0.290 15 G HA3 -0.241 3.719 3.960 0.000 0.000 0.290 15 G C -0.400 174.640 174.900 0.232 0.000 1.098 15 G CA -0.263 44.859 45.100 0.037 0.000 1.073 15 G HN 0.391 nan 8.290 nan 0.000 0.511 16 H N -0.987 118.185 119.070 0.172 0.000 2.771 16 H HA 0.752 5.308 4.556 0.000 0.000 0.367 16 H C 0.194 175.492 175.328 -0.051 0.000 1.172 16 H CA -1.137 54.839 56.048 -0.120 0.000 1.186 16 H CB 1.438 30.755 29.762 -0.742 0.000 1.790 16 H HN 0.124 nan 8.280 nan 0.000 0.556 17 I N 3.156 123.644 120.570 -0.136 0.000 2.623 17 I HA 0.029 4.199 4.170 0.000 0.000 0.275 17 I C 0.069 176.065 176.117 -0.202 0.000 1.108 17 I CA -0.177 61.034 61.300 -0.147 0.000 1.120 17 I CB -0.219 37.660 38.000 -0.201 0.000 1.249 17 I HN 0.624 nan 8.210 nan 0.000 0.500 18 F N 2.103 121.954 119.950 -0.165 0.000 2.202 18 F HA -0.223 4.304 4.527 0.000 0.000 0.301 18 F C 2.435 177.792 175.800 -0.739 0.000 1.082 18 F CA 1.476 59.203 58.000 -0.454 0.000 1.313 18 F CB 0.007 38.714 39.000 -0.488 0.000 1.024 18 F HN 0.464 nan 8.300 nan 0.000 0.495 19 Q N 0.082 119.743 119.800 -0.232 0.000 2.002 19 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 19 Q C 2.689 178.651 176.000 -0.063 0.000 0.988 19 Q CA 1.637 57.381 55.803 -0.099 0.000 0.843 19 Q CB -1.192 27.549 28.738 0.005 0.000 0.908 19 Q HN 0.280 nan 8.270 nan 0.000 0.420 20 V N 2.015 121.887 119.914 -0.071 0.000 2.439 20 V HA -0.283 3.837 4.120 0.000 0.000 0.253 20 V C 2.255 178.330 176.094 -0.031 0.000 1.074 20 V CA 1.942 64.219 62.300 -0.038 0.000 1.076 20 V CB -0.461 31.324 31.823 -0.063 0.000 0.664 20 V HN 0.401 nan 8.190 nan 0.000 0.461 21 E N -1.023 119.116 120.200 -0.101 0.000 2.028 21 E HA -0.198 4.152 4.350 0.000 0.000 0.191 21 E C 2.251 178.907 176.600 0.093 0.000 0.988 21 E CA 1.480 57.850 56.400 -0.050 0.000 0.799 21 E CB -0.315 29.307 29.700 -0.131 0.000 0.755 21 E HN 0.635 nan 8.360 nan 0.000 0.447 22 Y N 1.029 121.391 120.300 0.103 0.000 2.151 22 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 22 Y C 2.525 178.462 175.900 0.062 0.000 1.166 22 Y CA 0.643 58.797 58.100 0.090 0.000 1.163 22 Y CB -1.349 37.166 38.460 0.092 0.000 0.974 22 Y HN 0.051 nan 8.280 nan 0.000 0.511 23 A N 0.082 123.025 122.820 0.205 0.000 1.948 23 A HA -0.218 4.102 4.320 0.000 0.000 0.220 23 A C 2.447 180.098 177.584 0.110 0.000 1.177 23 A CA 1.737 53.853 52.037 0.131 0.000 0.636 23 A CB -1.211 17.847 19.000 0.095 0.000 0.815 23 A HN 0.514 nan 8.150 nan 0.000 0.449 24 L N -0.687 120.599 121.223 0.105 0.000 2.131 24 L HA -0.171 4.169 4.340 0.000 0.000 0.210 24 L C 2.250 179.172 176.870 0.087 0.000 1.092 24 L CA 1.292 56.184 54.840 0.085 0.000 0.759 24 L CB -0.328 41.775 42.059 0.074 0.000 0.903 24 L HN 0.339 nan 8.230 nan 0.000 0.435 25 E N -0.175 120.092 120.200 0.113 0.000 2.331 25 E HA -0.191 4.159 4.350 0.000 0.000 0.199 25 E C 1.949 178.590 176.600 0.068 0.000 1.008 25 E CA 1.072 57.530 56.400 0.096 0.000 0.843 25 E CB -0.099 29.672 29.700 0.118 0.000 0.761 25 E HN 0.566 nan 8.360 nan 0.000 0.507 26 A N 0.228 123.091 122.820 0.072 0.000 1.984 26 A HA -0.010 4.310 4.320 0.000 0.000 0.214 26 A C 2.426 180.046 177.584 0.059 0.000 1.173 26 A CA 0.482 52.554 52.037 0.059 0.000 0.673 26 A CB -0.127 18.910 19.000 0.062 0.000 0.830 26 A HN 0.132 nan 8.150 nan 0.000 0.453 27 V N 0.743 120.695 119.914 0.064 0.000 2.469 27 V HA -0.285 3.835 4.120 0.000 0.000 0.251 27 V C 2.259 178.374 176.094 0.034 0.000 1.064 27 V CA 2.306 64.642 62.300 0.060 0.000 1.066 27 V CB -0.812 31.044 31.823 0.054 0.000 0.667 27 V HN 0.550 nan 8.190 nan 0.000 0.461 28 K N -0.068 120.350 120.400 0.030 0.000 2.103 28 K HA -0.084 4.236 4.320 0.000 0.000 0.204 28 K C 2.405 179.013 176.600 0.012 0.000 1.052 28 K CA 0.910 57.206 56.287 0.016 0.000 0.945 28 K CB -0.211 32.302 32.500 0.022 0.000 0.722 28 K HN 0.287 nan 8.250 nan 0.000 0.443 29 R N 1.101 121.614 120.500 0.022 0.000 2.091 29 R HA -0.076 4.264 4.340 0.000 0.000 0.238 29 R C 1.334 177.643 176.300 0.014 0.000 1.136 29 R CA 1.230 57.341 56.100 0.018 0.000 0.959 29 R CB -0.458 29.857 30.300 0.025 0.000 0.856 29 R HN 0.225 nan 8.270 nan 0.000 0.437 30 G N -0.457 108.357 108.800 0.024 0.000 2.631 30 G HA2 0.061 4.021 3.960 0.000 0.000 0.271 30 G HA3 0.061 4.021 3.960 0.000 0.000 0.271 30 G C 0.071 174.959 174.900 -0.020 0.000 1.302 30 G CA -0.093 45.018 45.100 0.018 0.000 1.002 30 G HN 0.344 nan 8.290 nan 0.000 0.519 31 T N -2.739 111.785 114.554 -0.050 0.000 2.732 31 T HA 0.240 4.590 4.350 0.000 0.000 0.365 31 T C 0.271 174.907 174.700 -0.106 0.000 1.077 31 T CA 0.143 62.189 62.100 -0.089 0.000 1.044 31 T CB 0.252 69.036 68.868 -0.140 0.000 1.220 31 T HN 0.860 nan 8.240 nan 0.000 0.517 32 C N 0.556 119.780 119.300 -0.126 0.000 2.609 32 C HA 0.825 5.285 4.460 0.000 0.000 0.313 32 C C -0.393 174.511 174.990 -0.143 0.000 1.175 32 C CA -0.104 58.842 59.018 -0.121 0.000 1.434 32 C CB 0.101 27.784 27.740 -0.094 0.000 2.005 32 C HN 1.203 nan 8.230 nan 0.000 0.471 33 A N 3.877 126.613 122.820 -0.141 0.000 2.413 33 A HA 0.919 5.239 4.320 0.000 0.000 0.307 33 A C -1.158 176.354 177.584 -0.119 0.000 1.087 33 A CA -0.479 51.476 52.037 -0.136 0.000 0.750 33 A CB 1.785 20.693 19.000 -0.153 0.000 1.296 33 A HN 2.004 nan 8.150 nan 0.000 0.423 34 V N 0.620 120.472 119.914 -0.103 0.000 2.891 34 V HA 0.805 4.925 4.120 0.000 0.000 0.304 34 V C -0.190 175.862 176.094 -0.069 0.000 1.171 34 V CA 0.528 62.771 62.300 -0.094 0.000 0.943 34 V CB 1.920 33.696 31.823 -0.080 0.000 1.037 34 V HN 1.728 nan 8.190 nan 0.000 0.427 35 G N 4.146 112.905 108.800 -0.068 0.000 2.482 35 G HA2 0.797 4.757 3.960 0.000 0.000 0.317 35 G HA3 0.797 4.757 3.960 0.000 0.000 0.317 35 G C -0.980 173.913 174.900 -0.011 0.000 1.241 35 G CA -0.170 44.909 45.100 -0.034 0.000 0.967 35 G HN 1.759 nan 8.290 nan 0.000 0.482 36 V N -1.060 118.873 119.914 0.033 0.000 3.049 36 V HA 0.931 5.051 4.120 0.000 0.000 0.309 36 V C -0.820 175.350 176.094 0.126 0.000 1.148 36 V CA -1.238 61.122 62.300 0.099 0.000 0.990 36 V CB 1.880 33.799 31.823 0.160 0.000 1.039 36 V HN 1.093 nan 8.190 nan 0.000 0.430 37 K N 2.117 122.641 120.400 0.207 0.000 2.444 37 K HA 0.961 5.281 4.320 0.000 0.000 0.252 37 K C -0.079 176.641 176.600 0.200 0.000 0.993 37 K CA -0.343 56.044 56.287 0.167 0.000 0.847 37 K CB 2.458 35.009 32.500 0.084 0.000 1.340 37 K HN 1.081 nan 8.250 nan 0.000 0.446 38 G N 0.772 109.664 108.800 0.153 0.000 3.286 38 G HA2 0.319 4.279 3.960 0.000 0.000 0.166 38 G HA3 0.319 4.279 3.960 0.000 0.000 0.166 38 G C -0.845 174.126 174.900 0.119 0.000 1.155 38 G CA -0.724 44.442 45.100 0.110 0.000 0.871 38 G HN 0.470 nan 8.290 nan 0.000 0.637 39 K N 1.070 121.536 120.400 0.110 0.000 2.758 39 K HA 0.292 4.612 4.320 0.000 0.000 0.208 39 K C 0.101 176.784 176.600 0.138 0.000 1.091 39 K CA -0.161 56.195 56.287 0.115 0.000 1.059 39 K CB 0.540 33.079 32.500 0.065 0.000 0.801 39 K HN 0.415 nan 8.250 nan 0.000 0.470 40 N N -1.487 117.333 118.700 0.200 0.000 2.035 40 N HA -0.038 4.702 4.740 0.000 0.000 0.290 40 N C 0.055 175.689 175.510 0.207 0.000 1.221 40 N CA 0.071 53.198 53.050 0.127 0.000 0.736 40 N CB -0.297 38.212 38.487 0.036 0.000 1.648 40 N HN 0.227 nan 8.380 nan 0.000 0.648 41 C N -0.336 119.165 119.300 0.335 0.000 3.161 41 C HA 0.994 5.454 4.460 0.000 0.000 0.330 41 C C -0.660 174.529 174.990 0.331 0.000 1.396 41 C CA -1.001 58.228 59.018 0.351 0.000 1.536 41 C CB 1.676 29.519 27.740 0.171 0.000 1.978 41 C HN 0.041 nan 8.230 nan 0.000 0.454 42 V N 0.861 120.920 119.914 0.243 0.000 2.671 42 V HA 0.494 4.614 4.120 0.000 0.000 0.292 42 V C -0.543 175.610 176.094 0.099 0.000 1.115 42 V CA -0.228 62.144 62.300 0.119 0.000 0.918 42 V CB 0.786 32.623 31.823 0.022 0.000 1.036 42 V HN 0.914 nan 8.190 nan 0.000 0.445 43 V N 5.266 125.223 119.914 0.071 0.000 2.612 43 V HA 0.607 4.727 4.120 0.000 0.000 0.301 43 V C -0.192 175.913 176.094 0.018 0.000 1.046 43 V CA -0.677 61.646 62.300 0.040 0.000 0.946 43 V CB 2.091 33.926 31.823 0.019 0.000 1.003 43 V HN 0.702 nan 8.190 nan 0.000 0.459 44 L N 2.953 124.177 121.223 0.002 0.000 2.349 44 L HA 0.780 5.120 4.340 0.000 0.000 0.278 44 L C 0.414 177.261 176.870 -0.038 0.000 0.996 44 L CA -0.172 54.658 54.840 -0.016 0.000 0.825 44 L CB 1.841 43.896 42.059 -0.007 0.000 1.243 44 L HN 0.836 nan 8.230 nan 0.000 0.412 45 G N 1.849 110.618 108.800 -0.052 0.000 2.432 45 G HA2 0.716 4.676 3.960 0.000 0.000 0.331 45 G HA3 0.716 4.676 3.960 0.000 0.000 0.331 45 G C -1.145 173.706 174.900 -0.083 0.000 1.170 45 G CA -0.335 44.724 45.100 -0.068 0.000 0.943 45 G HN 0.667 nan 8.290 nan 0.000 0.483 46 C N -0.078 119.168 119.300 -0.089 0.000 3.311 46 C HA 0.669 5.129 4.460 0.000 0.000 0.325 46 C C -0.160 174.771 174.990 -0.098 0.000 1.352 46 C CA -1.099 57.854 59.018 -0.109 0.000 1.308 46 C CB 1.498 29.163 27.740 -0.125 0.000 1.619 46 C HN 1.028 nan 8.230 nan 0.000 0.469 47 E N 0.443 120.580 120.200 -0.104 0.000 2.254 47 E HA 0.802 5.152 4.350 0.000 0.000 0.258 47 E C -0.916 175.635 176.600 -0.081 0.000 1.033 47 E CA -0.789 55.560 56.400 -0.085 0.000 0.893 47 E CB 1.210 30.862 29.700 -0.079 0.000 1.204 47 E HN 0.545 nan 8.360 nan 0.000 0.425 48 R N 0.362 120.825 120.500 -0.061 0.000 2.435 48 R HA 0.223 4.563 4.340 0.000 0.000 0.308 48 R C -0.724 175.553 176.300 -0.039 0.000 0.975 48 R CA -0.516 55.555 56.100 -0.050 0.000 0.867 48 R CB 1.198 31.475 30.300 -0.038 0.000 1.171 48 R HN 0.511 nan 8.270 nan 0.000 0.470 49 R N 2.928 123.406 120.500 -0.037 0.000 3.641 49 R HA 0.038 4.378 4.340 0.000 0.000 0.189 49 R C -0.522 175.767 176.300 -0.018 0.000 1.706 49 R CA 0.252 56.336 56.100 -0.026 0.000 1.311 49 R CB -0.025 30.262 30.300 -0.022 0.000 1.330 49 R HN 0.395 nan 8.270 nan 0.000 0.727 50 S N 1.569 117.259 115.700 -0.018 0.000 3.517 50 S HA 0.033 4.503 4.470 0.000 0.000 0.284 50 S C 1.160 175.754 174.600 -0.010 0.000 1.260 50 S CA -0.232 57.961 58.200 -0.013 0.000 0.975 50 S CB 0.296 63.488 63.200 -0.013 0.000 1.540 50 S HN 0.671 nan 8.310 nan 0.000 0.506 51 T N 2.122 116.672 114.554 -0.007 0.000 3.114 51 T HA 0.326 4.676 4.350 0.000 0.000 0.240 51 T C 0.710 175.408 174.700 -0.003 0.000 0.983 51 T CA -0.164 61.932 62.100 -0.006 0.000 1.151 51 T CB -0.079 68.785 68.868 -0.005 0.000 0.974 51 T HN 0.452 nan 8.240 nan 0.000 0.442 52 L N 2.390 123.612 121.223 -0.002 0.000 2.709 52 L HA 0.402 4.742 4.340 0.000 0.000 0.236 52 L C -0.534 176.336 176.870 -0.000 0.000 1.266 52 L CA -0.599 54.241 54.840 -0.000 0.000 0.987 52 L CB 0.486 42.546 42.059 0.001 0.000 1.306 52 L HN 0.113 nan 8.230 nan 0.000 0.467 53 K N 2.812 123.212 120.400 -0.001 0.000 2.110 53 K HA 0.226 4.546 4.320 0.000 0.000 0.260 53 K C -0.196 176.404 176.600 0.000 0.000 1.126 53 K CA -0.165 56.121 56.287 -0.001 0.000 1.005 53 K CB 0.773 33.272 32.500 -0.002 0.000 1.336 53 K HN 0.243 nan 8.250 nan 0.000 0.369 54 L N 2.369 123.592 121.223 0.001 0.000 2.481 54 L HA 0.143 4.483 4.340 0.000 0.000 0.263 54 L C -1.367 175.504 176.870 0.002 0.000 1.537 54 L CA 0.025 54.866 54.840 0.001 0.000 0.741 54 L CB 0.453 42.512 42.059 0.001 0.000 0.974 54 L HN 0.555 nan 8.230 nan 0.000 0.519 55 Q N -0.397 119.404 119.800 0.002 0.000 2.386 55 Q HA 0.456 4.796 4.340 0.000 0.000 0.274 55 Q C -1.562 174.440 176.000 0.003 0.000 1.011 55 Q CA -0.932 54.873 55.803 0.003 0.000 0.867 55 Q CB 1.597 30.337 28.738 0.004 0.000 1.409 55 Q HN 0.391 nan 8.270 nan 0.000 0.395 56 D N 1.385 121.787 120.400 0.004 0.000 2.531 56 D HA -0.083 4.557 4.640 0.000 0.000 0.239 56 D C 1.242 177.544 176.300 0.004 0.000 1.144 56 D CA 0.681 54.683 54.000 0.004 0.000 0.869 56 D CB 1.067 41.870 40.800 0.004 0.000 1.160 56 D HN 0.769 nan 8.370 nan 0.000 0.484 57 T N 1.620 116.176 114.554 0.003 0.000 2.674 57 T HA -0.300 4.050 4.350 0.000 0.000 0.265 57 T C 1.632 176.334 174.700 0.004 0.000 1.039 57 T CA 1.594 63.696 62.100 0.003 0.000 1.150 57 T CB -0.292 68.577 68.868 0.002 0.000 0.864 57 T HN 0.618 nan 8.240 nan 0.000 0.427 58 R N 2.182 122.685 120.500 0.004 0.000 2.474 58 R HA -0.208 4.132 4.340 0.000 0.000 0.204 58 R C 2.279 178.582 176.300 0.006 0.000 1.005 58 R CA 2.332 58.435 56.100 0.005 0.000 0.764 58 R CB -1.588 28.714 30.300 0.005 0.000 0.800 58 R HN 0.577 nan 8.270 nan 0.000 0.419 59 I N 0.304 120.877 120.570 0.007 0.000 3.291 59 I HA 0.040 4.210 4.170 0.000 0.000 0.279 59 I C 0.156 176.279 176.117 0.010 0.000 1.294 59 I CA 0.291 61.596 61.300 0.008 0.000 1.428 59 I CB -0.935 37.069 38.000 0.007 0.000 1.070 59 I HN 0.157 nan 8.210 nan 0.000 0.478 60 T N 4.582 119.142 114.554 0.010 0.000 2.799 60 T HA 0.273 4.623 4.350 0.000 0.000 0.296 60 T C -1.817 172.893 174.700 0.016 0.000 0.947 60 T CA -0.915 61.193 62.100 0.013 0.000 1.141 60 T CB -0.488 68.387 68.868 0.011 0.000 0.891 60 T HN 0.234 nan 8.240 nan 0.000 0.533 61 P HA -0.056 nan 4.420 nan 0.000 0.275 61 P C -0.526 176.791 177.300 0.029 0.000 1.195 61 P CA 0.096 63.216 63.100 0.034 0.000 0.779 61 P CB 0.304 32.035 31.700 0.051 0.000 0.793 62 S N 0.113 115.833 115.700 0.034 0.000 2.653 62 S HA 0.122 4.592 4.470 0.000 0.000 0.268 62 S C 0.762 175.375 174.600 0.022 0.000 1.153 62 S CA -0.722 57.487 58.200 0.015 0.000 1.036 62 S CB 1.282 64.483 63.200 0.003 0.000 1.103 62 S HN 0.567 nan 8.310 nan 0.000 0.466 63 K N 1.823 122.217 120.400 -0.011 0.000 2.209 63 K HA -0.251 4.069 4.320 0.000 0.000 0.220 63 K C 0.390 177.004 176.600 0.023 0.000 1.002 63 K CA 2.055 58.312 56.287 -0.051 0.000 0.947 63 K CB -0.439 31.937 32.500 -0.206 0.000 0.891 63 K HN 0.525 nan 8.250 nan 0.000 0.476 64 V N 1.353 121.269 119.914 0.002 0.000 2.585 64 V HA 0.020 4.140 4.120 0.000 0.000 0.296 64 V C -0.037 176.087 176.094 0.049 0.000 1.035 64 V CA 0.257 62.571 62.300 0.024 0.000 1.084 64 V CB 1.364 33.191 31.823 0.007 0.000 0.953 64 V HN 0.286 nan 8.190 nan 0.000 0.483 65 S N 4.555 120.291 115.700 0.059 0.000 2.571 65 S HA 0.419 4.889 4.470 0.000 0.000 0.284 65 S C -0.531 174.091 174.600 0.037 0.000 1.128 65 S CA -0.944 57.286 58.200 0.050 0.000 0.970 65 S CB 1.681 64.918 63.200 0.061 0.000 1.039 65 S HN 0.674 nan 8.310 nan 0.000 0.485 66 K N 2.297 122.712 120.400 0.024 0.000 2.249 66 K HA 0.319 4.639 4.320 0.000 0.000 0.280 66 K C 0.065 176.665 176.600 0.000 0.000 1.033 66 K CA -0.383 55.914 56.287 0.015 0.000 0.946 66 K CB 0.407 32.912 32.500 0.008 0.000 1.005 66 K HN 0.474 nan 8.250 nan 0.000 0.469 67 I N 0.955 121.521 120.570 -0.006 0.000 3.790 67 I HA 0.103 4.273 4.170 0.000 0.000 0.305 67 I C 0.540 176.619 176.117 -0.065 0.000 1.253 67 I CA 0.649 61.934 61.300 -0.025 0.000 1.355 67 I CB -0.185 37.807 38.000 -0.013 0.000 1.137 67 I HN 0.633 nan 8.210 nan 0.000 0.435 68 D N -0.527 119.815 120.400 -0.096 0.000 2.648 68 D HA 0.053 4.693 4.640 0.000 0.000 0.244 68 D C 0.787 176.965 176.300 -0.203 0.000 1.244 68 D CA 0.387 54.265 54.000 -0.203 0.000 0.772 68 D CB 1.853 42.432 40.800 -0.368 0.000 1.379 68 D HN -0.056 nan 8.370 nan 0.000 0.428 69 S N 1.189 116.762 115.700 -0.212 0.000 2.423 69 S HA -0.296 4.174 4.470 0.000 0.000 0.238 69 S C 1.385 175.971 174.600 -0.024 0.000 1.028 69 S CA 2.168 60.306 58.200 -0.103 0.000 1.000 69 S CB -0.641 62.516 63.200 -0.072 0.000 0.797 69 S HN 0.671 nan 8.310 nan 0.000 0.487 70 H N -0.834 118.261 119.070 0.041 0.000 2.652 70 H HA 0.682 5.238 4.556 0.000 0.000 0.274 70 H C -0.033 175.347 175.328 0.086 0.000 1.021 70 H CA -0.487 55.604 56.048 0.071 0.000 1.187 70 H CB -0.297 29.512 29.762 0.078 0.000 1.505 70 H HN 0.303 nan 8.280 nan 0.000 0.530 71 V N 1.624 121.713 119.914 0.291 0.000 2.789 71 V HA 0.569 4.689 4.120 0.000 0.000 0.311 71 V C -0.452 175.704 176.094 0.103 0.000 1.073 71 V CA -0.550 61.888 62.300 0.230 0.000 0.921 71 V CB 2.268 34.249 31.823 0.263 0.000 1.009 71 V HN 0.378 nan 8.190 nan 0.000 0.426 72 V N 3.139 123.109 119.914 0.093 0.000 3.160 72 V HA 0.912 5.032 4.120 0.000 0.000 0.310 72 V C -1.280 174.850 176.094 0.060 0.000 1.181 72 V CA -0.733 61.605 62.300 0.063 0.000 1.047 72 V CB 2.108 33.967 31.823 0.059 0.000 1.068 72 V HN 1.002 nan 8.190 nan 0.000 0.441 73 L N 1.329 122.585 121.223 0.055 0.000 2.491 73 L HA 0.994 5.334 4.340 0.000 0.000 0.254 73 L C -0.688 176.229 176.870 0.078 0.000 1.048 73 L CA 0.154 55.031 54.840 0.061 0.000 0.855 73 L CB 2.224 44.317 42.059 0.056 0.000 1.466 73 L HN 1.337 nan 8.230 nan 0.000 0.409 74 S N 0.443 116.193 115.700 0.084 0.000 2.638 74 S HA 0.857 5.327 4.470 0.000 0.000 0.274 74 S C -0.867 173.820 174.600 0.144 0.000 1.157 74 S CA -0.440 57.808 58.200 0.080 0.000 0.826 74 S CB 1.891 65.070 63.200 -0.034 0.000 1.139 74 S HN 1.081 nan 8.310 nan 0.000 0.474 75 F N -1.285 118.648 119.950 -0.028 0.000 3.049 75 F HA 0.928 5.455 4.527 -0.000 0.000 0.329 75 F C -1.171 174.612 175.800 -0.028 0.000 1.208 75 F CA -0.324 57.659 58.000 -0.029 0.000 0.956 75 F CB 1.004 39.988 39.000 -0.025 0.000 1.469 75 F HN 1.231 nan 8.300 nan 0.000 0.516 76 S N -0.255 115.459 115.700 0.024 0.000 2.579 76 S HA 0.729 5.199 4.470 0.000 0.000 0.290 76 S C -0.714 174.026 174.600 0.233 0.000 1.123 76 S CA -0.082 58.084 58.200 -0.056 0.000 0.894 76 S CB 0.785 63.928 63.200 -0.094 0.000 1.095 76 S HN 2.787 nan 8.310 nan 0.000 0.450 77 G N 1.673 110.613 108.800 0.233 0.000 2.225 77 G HA2 0.111 4.071 3.960 0.000 0.000 0.203 77 G HA3 0.111 4.071 3.960 0.000 0.000 0.203 77 G C -1.504 173.537 174.900 0.235 0.000 1.335 77 G CA -0.593 44.629 45.100 0.204 0.000 1.183 77 G HN 1.301 nan 8.290 nan 0.000 0.488 78 L N 2.204 123.519 121.223 0.153 0.000 2.385 78 L HA 0.218 4.558 4.340 0.000 0.000 0.281 78 L C 1.563 178.461 176.870 0.045 0.000 1.106 78 L CA -0.089 54.806 54.840 0.093 0.000 0.856 78 L CB 0.168 42.250 42.059 0.038 0.000 1.186 78 L HN 0.649 nan 8.230 nan 0.000 0.453 79 N N 2.834 121.601 118.700 0.111 0.000 2.069 79 N HA -0.217 4.523 4.740 0.000 0.000 0.191 79 N C 2.000 177.467 175.510 -0.072 0.000 1.031 79 N CA 1.233 54.313 53.050 0.049 0.000 0.852 79 N CB -0.054 38.512 38.487 0.133 0.000 1.018 79 N HN 0.815 nan 8.380 nan 0.000 0.423 80 A N 1.470 124.277 122.820 -0.021 0.000 1.927 80 A HA -0.265 4.055 4.320 0.000 0.000 0.220 80 A C 1.735 179.287 177.584 -0.053 0.000 1.185 80 A CA 1.921 53.940 52.037 -0.030 0.000 0.639 80 A CB -0.423 18.568 19.000 -0.014 0.000 0.820 80 A HN 0.239 nan 8.150 nan 0.000 0.451 81 D N -0.546 119.817 120.400 -0.062 0.000 2.121 81 D HA -0.092 4.548 4.640 0.000 0.000 0.209 81 D C 2.516 178.746 176.300 -0.117 0.000 0.981 81 D CA 1.915 55.901 54.000 -0.022 0.000 0.875 81 D CB -0.819 40.013 40.800 0.054 0.000 1.016 81 D HN 0.535 nan 8.370 nan 0.000 0.452 82 S N 1.751 117.263 115.700 -0.313 0.000 2.490 82 S HA -0.381 4.089 4.470 0.000 0.000 0.291 82 S C 1.906 176.257 174.600 -0.415 0.000 1.182 82 S CA 1.847 59.673 58.200 -0.623 0.000 1.215 82 S CB -0.935 61.252 63.200 -1.688 0.000 1.176 82 S HN 0.229 nan 8.310 nan 0.000 0.440 83 R N 0.580 120.896 120.500 -0.306 0.000 2.112 83 R HA -0.095 4.245 4.340 0.000 0.000 0.242 83 R C 2.403 178.630 176.300 -0.121 0.000 1.137 83 R CA 1.930 57.931 56.100 -0.165 0.000 0.944 83 R CB -0.810 29.434 30.300 -0.094 0.000 0.857 83 R HN 0.468 nan 8.270 nan 0.000 0.435 84 I N 0.918 121.433 120.570 -0.092 0.000 2.264 84 I HA -0.261 3.909 4.170 0.000 0.000 0.248 84 I C 2.215 178.265 176.117 -0.111 0.000 1.111 84 I CA 1.298 62.564 61.300 -0.057 0.000 1.382 84 I CB -0.231 37.775 38.000 0.011 0.000 1.060 84 I HN 0.135 nan 8.210 nan 0.000 0.418 85 L N -0.501 120.600 121.223 -0.204 0.000 1.988 85 L HA -0.220 4.120 4.340 0.000 0.000 0.207 85 L C 2.447 179.224 176.870 -0.155 0.000 1.071 85 L CA 1.511 56.181 54.840 -0.284 0.000 0.744 85 L CB -0.577 41.243 42.059 -0.399 0.000 0.893 85 L HN 0.137 nan 8.230 nan 0.000 0.433 86 I N -0.202 120.285 120.570 -0.138 0.000 2.113 86 I HA -0.381 3.789 4.170 0.000 0.000 0.242 86 I C 2.604 178.693 176.117 -0.048 0.000 1.057 86 I CA 1.711 62.965 61.300 -0.077 0.000 1.314 86 I CB -0.499 37.462 38.000 -0.065 0.000 1.022 86 I HN 0.356 nan 8.210 nan 0.000 0.408 87 E N 1.789 121.960 120.200 -0.048 0.000 2.023 87 E HA -0.278 4.072 4.350 0.000 0.000 0.196 87 E C 2.106 178.699 176.600 -0.011 0.000 1.003 87 E CA 1.867 58.251 56.400 -0.027 0.000 0.809 87 E CB -0.256 29.431 29.700 -0.022 0.000 0.755 87 E HN 0.266 nan 8.360 nan 0.000 0.449 88 K N -0.691 119.709 120.400 -0.001 0.000 2.211 88 K HA -0.133 4.187 4.320 0.000 0.000 0.204 88 K C 1.922 178.586 176.600 0.107 0.000 1.047 88 K CA 1.095 57.418 56.287 0.060 0.000 0.935 88 K CB -0.244 32.299 32.500 0.072 0.000 0.728 88 K HN 0.248 nan 8.250 nan 0.000 0.452 89 A N 1.108 123.971 122.820 0.072 0.000 1.841 89 A HA -0.146 4.174 4.320 0.000 0.000 0.214 89 A C 1.981 179.529 177.584 -0.059 0.000 1.195 89 A CA 1.336 53.400 52.037 0.045 0.000 0.611 89 A CB -0.463 18.550 19.000 0.022 0.000 0.835 89 A HN 0.251 nan 8.150 nan 0.000 0.443 90 R N -0.546 119.930 120.500 -0.041 0.000 2.133 90 R HA -0.159 4.181 4.340 0.000 0.000 0.247 90 R C 1.983 178.246 176.300 -0.061 0.000 1.151 90 R CA 1.669 57.739 56.100 -0.050 0.000 0.971 90 R CB -0.720 29.560 30.300 -0.034 0.000 0.866 90 R HN 0.410 nan 8.270 nan 0.000 0.447 91 V N 0.662 120.543 119.914 -0.055 0.000 2.261 91 V HA -0.235 3.885 4.120 0.000 0.000 0.246 91 V C 2.188 178.223 176.094 -0.098 0.000 1.047 91 V CA 2.113 64.380 62.300 -0.054 0.000 1.015 91 V CB -0.475 31.332 31.823 -0.026 0.000 0.642 91 V HN 0.296 nan 8.190 nan 0.000 0.446 92 E N 0.710 120.788 120.200 -0.204 0.000 2.204 92 E HA -0.162 4.188 4.350 0.000 0.000 0.195 92 E C 2.015 178.517 176.600 -0.164 0.000 0.990 92 E CA 1.325 57.529 56.400 -0.327 0.000 0.821 92 E CB -0.412 28.700 29.700 -0.980 0.000 0.750 92 E HN 0.538 nan 8.360 nan 0.000 0.477 93 A N 0.156 122.895 122.820 -0.135 0.000 1.972 93 A HA -0.202 4.118 4.320 0.000 0.000 0.219 93 A C 2.026 179.584 177.584 -0.044 0.000 1.169 93 A CA 1.552 53.538 52.037 -0.085 0.000 0.635 93 A CB -0.306 18.641 19.000 -0.089 0.000 0.810 93 A HN 0.244 nan 8.150 nan 0.000 0.446 94 Q N -1.252 118.528 119.800 -0.033 0.000 2.200 94 Q HA -0.002 4.338 4.340 0.000 0.000 0.197 94 Q C 2.345 178.356 176.000 0.019 0.000 0.953 94 Q CA 1.203 57.001 55.803 -0.008 0.000 0.851 94 Q CB -0.863 27.862 28.738 -0.020 0.000 0.938 94 Q HN 0.553 nan 8.270 nan 0.000 0.488 95 S N 0.592 116.294 115.700 0.004 0.000 2.407 95 S HA -0.222 4.248 4.470 0.000 0.000 0.235 95 S C 1.787 176.411 174.600 0.040 0.000 1.036 95 S CA 1.467 59.672 58.200 0.010 0.000 1.013 95 S CB -0.228 62.966 63.200 -0.010 0.000 0.820 95 S HN 0.447 nan 8.310 nan 0.000 0.476 96 H N 1.437 120.476 119.070 -0.052 0.000 2.265 96 H HA 0.016 4.572 4.556 0.000 0.000 0.305 96 H C 2.405 177.690 175.328 -0.072 0.000 1.054 96 H CA 1.952 57.954 56.048 -0.077 0.000 1.296 96 H CB -0.690 29.018 29.762 -0.091 0.000 1.395 96 H HN 0.368 nan 8.280 nan 0.000 0.502 97 R N 0.289 120.968 120.500 0.298 0.000 2.178 97 R HA -0.198 4.142 4.340 0.000 0.000 0.257 97 R C 2.652 178.976 176.300 0.041 0.000 1.163 97 R CA 1.959 58.163 56.100 0.173 0.000 0.981 97 R CB -0.403 29.954 30.300 0.095 0.000 0.878 97 R HN 0.391 nan 8.270 nan 0.000 0.454 98 L N 0.235 121.468 121.223 0.017 0.000 1.993 98 L HA -0.116 4.224 4.340 0.000 0.000 0.206 98 L C 2.329 179.177 176.870 -0.037 0.000 1.074 98 L CA 2.408 57.243 54.840 -0.009 0.000 0.746 98 L CB -0.596 41.459 42.059 -0.007 0.000 0.896 98 L HN 0.362 nan 8.230 nan 0.000 0.435 99 T N -2.809 111.710 114.554 -0.059 0.000 3.163 99 T HA 0.017 4.367 4.350 0.000 0.000 0.260 99 T C 0.959 175.576 174.700 -0.139 0.000 1.156 99 T CA 0.567 62.616 62.100 -0.085 0.000 1.072 99 T CB -0.020 68.801 68.868 -0.078 0.000 0.937 99 T HN 0.198 nan 8.240 nan 0.000 0.528 100 L N -0.899 120.223 121.223 -0.169 0.000 3.689 100 L HA 0.430 4.770 4.340 0.000 0.000 0.344 100 L C 1.122 177.920 176.870 -0.121 0.000 1.221 100 L CA 0.218 54.930 54.840 -0.214 0.000 1.171 100 L CB -0.392 41.378 42.059 -0.483 0.000 1.540 100 L HN 0.258 nan 8.230 nan 0.000 0.631 101 E N -0.039 120.126 120.200 -0.058 0.000 4.153 101 E HA -0.292 4.058 4.350 0.000 0.000 0.193 101 E C -0.090 176.530 176.600 0.033 0.000 1.249 101 E CA 2.122 58.516 56.400 -0.010 0.000 2.292 101 E CB -0.784 28.907 29.700 -0.015 0.000 1.844 101 E HN 0.390 nan 8.360 nan 0.000 0.356 102 D N 3.782 124.200 120.400 0.030 0.000 2.583 102 D HA 0.033 4.673 4.640 0.000 0.000 0.232 102 D C -2.227 174.198 176.300 0.209 0.000 1.128 102 D CA 0.042 54.096 54.000 0.089 0.000 0.859 102 D CB 0.340 41.180 40.800 0.067 0.000 1.169 102 D HN 0.034 nan 8.370 nan 0.000 0.481 103 P HA 0.030 nan 4.420 nan 0.000 0.278 103 P C -0.222 177.099 177.300 0.035 0.000 1.238 103 P CA -0.641 62.540 63.100 0.135 0.000 0.794 103 P CB 0.742 32.554 31.700 0.186 0.000 0.955 104 V N 0.075 119.827 119.914 -0.269 0.000 2.953 104 V HA 0.077 4.197 4.120 0.000 0.000 0.304 104 V C 0.671 176.710 176.094 -0.092 0.000 1.138 104 V CA 0.135 62.170 62.300 -0.441 0.000 1.266 104 V CB -0.793 30.840 31.823 -0.315 0.000 0.923 104 V HN 0.752 nan 8.190 nan 0.000 0.505 105 T N 2.925 117.439 114.554 -0.068 0.000 2.806 105 T HA 0.318 4.668 4.350 0.000 0.000 0.290 105 T C 0.817 175.536 174.700 0.032 0.000 0.966 105 T CA 0.185 62.284 62.100 -0.001 0.000 1.060 105 T CB 1.385 70.275 68.868 0.037 0.000 0.927 105 T HN 1.149 nan 8.240 nan 0.000 0.485 106 V N 3.816 123.729 119.914 -0.001 0.000 2.380 106 V HA -0.121 3.999 4.120 0.000 0.000 0.251 106 V C 2.344 178.321 176.094 -0.194 0.000 1.063 106 V CA 2.986 65.276 62.300 -0.018 0.000 1.055 106 V CB -0.839 31.017 31.823 0.055 0.000 0.657 106 V HN 1.075 nan 8.190 nan 0.000 0.455 107 E N -0.519 119.557 120.200 -0.206 0.000 2.051 107 E HA -0.339 4.011 4.350 0.000 0.000 0.192 107 E C 2.165 178.569 176.600 -0.327 0.000 0.991 107 E CA 2.303 58.430 56.400 -0.454 0.000 0.799 107 E CB -0.875 28.776 29.700 -0.082 0.000 0.748 107 E HN 0.791 nan 8.360 nan 0.000 0.449 108 Y N 1.013 121.183 120.300 -0.217 0.000 2.128 108 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 108 Y C 2.156 177.957 175.900 -0.164 0.000 1.154 108 Y CA 1.937 59.941 58.100 -0.159 0.000 1.149 108 Y CB -0.349 38.066 38.460 -0.075 0.000 0.976 108 Y HN 0.231 nan 8.280 nan 0.000 0.505 109 L N 0.245 121.331 121.223 -0.228 0.000 1.956 109 L HA -0.278 4.062 4.340 0.000 0.000 0.216 109 L C 2.052 178.744 176.870 -0.295 0.000 1.073 109 L CA 2.957 57.640 54.840 -0.262 0.000 0.762 109 L CB -1.489 40.517 42.059 -0.089 0.000 0.889 109 L HN 0.418 nan 8.230 nan 0.000 0.433 110 T N 0.060 114.418 114.554 -0.327 0.000 2.624 110 T HA -0.299 4.051 4.350 0.000 0.000 0.268 110 T C 1.954 176.387 174.700 -0.446 0.000 1.041 110 T CA 1.952 63.847 62.100 -0.343 0.000 1.159 110 T CB -0.402 68.199 68.868 -0.445 0.000 0.863 110 T HN 0.341 nan 8.240 nan 0.000 0.434 111 R N -0.563 119.544 120.500 -0.655 0.000 2.117 111 R HA -0.168 4.172 4.340 0.000 0.000 0.243 111 R C 2.330 178.378 176.300 -0.420 0.000 1.143 111 R CA 1.576 57.255 56.100 -0.702 0.000 0.968 111 R CB -0.407 29.506 30.300 -0.644 0.000 0.863 111 R HN 0.558 nan 8.270 nan 0.000 0.444 112 Y N 0.525 120.503 120.300 -0.536 0.000 2.109 112 Y HA -0.222 4.328 4.550 -0.000 0.000 0.285 112 Y C 2.063 177.790 175.900 -0.288 0.000 1.131 112 Y CA 1.724 59.571 58.100 -0.422 0.000 1.121 112 Y CB -0.627 37.519 38.460 -0.524 0.000 0.987 112 Y HN -0.195 nan 8.280 nan 0.000 0.495 113 V N 1.065 120.804 119.914 -0.292 0.000 2.250 113 V HA -0.418 3.702 4.120 0.000 0.000 0.250 113 V C 2.720 178.606 176.094 -0.346 0.000 1.060 113 V CA 2.327 64.431 62.300 -0.326 0.000 1.030 113 V CB -1.789 29.929 31.823 -0.176 0.000 0.643 113 V HN 0.617 nan 8.190 nan 0.000 0.445 114 A N 0.220 122.887 122.820 -0.256 0.000 2.024 114 A HA -0.089 4.231 4.320 0.000 0.000 0.220 114 A C 2.351 179.838 177.584 -0.161 0.000 1.164 114 A CA 1.828 53.773 52.037 -0.153 0.000 0.643 114 A CB -1.061 17.901 19.000 -0.063 0.000 0.806 114 A HN 0.588 nan 8.150 nan 0.000 0.451 115 G N -0.646 107.998 108.800 -0.260 0.000 2.422 115 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 115 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 115 G C 1.401 176.175 174.900 -0.210 0.000 1.140 115 G CA 1.268 46.236 45.100 -0.220 0.000 0.775 115 G HN 0.372 nan 8.290 nan 0.000 0.545 116 V N 0.164 119.874 119.914 -0.339 0.000 2.346 116 V HA -0.150 3.970 4.120 0.000 0.000 0.244 116 V C 2.701 178.760 176.094 -0.058 0.000 1.037 116 V CA 1.674 63.828 62.300 -0.244 0.000 1.029 116 V CB -0.883 30.655 31.823 -0.476 0.000 0.663 116 V HN 0.323 nan 8.190 nan 0.000 0.454 117 Q N -0.064 119.628 119.800 -0.181 0.000 2.181 117 Q HA -0.270 4.070 4.340 0.000 0.000 0.205 117 Q C 2.388 178.482 176.000 0.156 0.000 0.980 117 Q CA 1.673 57.479 55.803 0.005 0.000 0.862 117 Q CB -0.208 28.494 28.738 -0.061 0.000 0.905 117 Q HN 0.634 nan 8.270 nan 0.000 0.429 118 Q N 0.802 120.640 119.800 0.063 0.000 2.172 118 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 118 Q C 1.974 178.026 176.000 0.087 0.000 0.964 118 Q CA 0.857 56.699 55.803 0.064 0.000 0.855 118 Q CB 0.065 28.814 28.738 0.018 0.000 0.918 118 Q HN 0.245 nan 8.270 nan 0.000 0.444 119 R N -0.744 119.828 120.500 0.121 0.000 2.148 119 R HA -0.126 4.214 4.340 0.000 0.000 0.227 119 R C 0.615 176.954 176.300 0.067 0.000 1.103 119 R CA 0.869 57.027 56.100 0.096 0.000 0.983 119 R CB 0.039 30.409 30.300 0.117 0.000 0.874 119 R HN 0.187 nan 8.270 nan 0.000 0.451 120 Y N 0.316 120.667 120.300 0.086 0.000 2.581 120 Y HA 0.053 4.603 4.550 -0.000 0.000 0.346 120 Y C 0.570 176.472 175.900 0.003 0.000 1.147 120 Y CA 0.561 58.690 58.100 0.048 0.000 1.353 120 Y CB 0.439 38.938 38.460 0.066 0.000 1.187 120 Y HN 0.107 nan 8.280 nan 0.000 0.505 121 T N -4.933 109.651 114.554 0.049 0.000 3.567 121 T HA 0.115 4.465 4.350 0.000 0.000 0.314 121 T C 0.713 175.388 174.700 -0.040 0.000 0.942 121 T CA -0.181 61.923 62.100 0.007 0.000 0.997 121 T CB -0.120 68.763 68.868 0.026 0.000 1.205 121 T HN 0.437 nan 8.240 nan 0.000 0.518 122 Q N 0.403 120.164 119.800 -0.064 0.000 2.589 122 Q HA 0.361 4.701 4.340 0.000 0.000 0.216 122 Q C 0.231 176.181 176.000 -0.083 0.000 0.774 122 Q CA -0.172 55.589 55.803 -0.070 0.000 0.909 122 Q CB 0.100 28.805 28.738 -0.055 0.000 1.283 122 Q HN 0.265 nan 8.270 nan 0.000 0.597 123 S N 1.843 117.479 115.700 -0.106 0.000 2.549 123 S HA 0.460 4.930 4.470 0.000 0.000 0.279 123 S C 0.378 174.919 174.600 -0.098 0.000 1.321 123 S CA -0.096 58.042 58.200 -0.104 0.000 1.054 123 S CB 1.039 64.159 63.200 -0.133 0.000 0.899 123 S HN 0.436 nan 8.310 nan 0.000 0.497 124 G N 0.403 109.158 108.800 -0.075 0.000 2.527 124 G HA2 0.465 4.425 3.960 0.000 0.000 0.248 124 G HA3 0.465 4.425 3.960 0.000 0.000 0.248 124 G C 0.814 175.672 174.900 -0.070 0.000 1.231 124 G CA -0.147 44.915 45.100 -0.064 0.000 0.838 124 G HN 1.534 nan 8.290 nan 0.000 0.570 125 G N -1.282 107.481 108.800 -0.061 0.000 2.325 125 G HA2 0.220 4.180 3.960 0.000 0.000 0.248 125 G HA3 0.220 4.180 3.960 0.000 0.000 0.248 125 G C -0.123 174.727 174.900 -0.084 0.000 1.108 125 G CA 0.299 45.363 45.100 -0.061 0.000 0.881 125 G HN 2.009 nan 8.290 nan 0.000 0.494 126 V N -3.180 116.682 119.914 -0.088 0.000 3.236 126 V HA 0.915 5.035 4.120 0.000 0.000 0.287 126 V C -0.573 175.490 176.094 -0.051 0.000 1.491 126 V CA -0.964 61.274 62.300 -0.103 0.000 1.037 126 V CB 1.695 33.352 31.823 -0.276 0.000 1.160 126 V HN 1.422 nan 8.190 nan 0.000 0.453 127 R N 0.853 121.349 120.500 -0.006 0.000 2.686 127 R HA 0.913 5.253 4.340 0.000 0.000 0.283 127 R C -3.312 172.969 176.300 -0.031 0.000 0.978 127 R CA -1.851 54.241 56.100 -0.014 0.000 0.897 127 R CB 1.130 31.414 30.300 -0.027 0.000 1.192 127 R HN 0.498 nan 8.270 nan 0.000 0.457 128 P HA -0.017 nan 4.420 nan 0.000 0.267 128 P C -0.941 176.287 177.300 -0.120 0.000 1.201 128 P CA 0.126 63.234 63.100 0.014 0.000 0.775 128 P CB 0.256 31.995 31.700 0.065 0.000 0.854 129 F N 0.657 120.595 119.950 -0.021 0.000 2.472 129 F HA 0.251 4.778 4.527 0.000 0.000 0.364 129 F C 1.785 177.567 175.800 -0.029 0.000 1.090 129 F CA 0.239 58.193 58.000 -0.076 0.000 1.188 129 F CB 0.066 38.980 39.000 -0.143 0.000 1.105 129 F HN 0.283 nan 8.300 nan 0.000 0.536 130 G N 3.791 112.649 108.800 0.096 0.000 3.316 130 G HA2 0.423 4.383 3.960 0.000 0.000 0.255 130 G HA3 0.423 4.383 3.960 0.000 0.000 0.255 130 G C -0.862 174.104 174.900 0.110 0.000 0.880 130 G CA -0.120 45.033 45.100 0.089 0.000 1.956 130 G HN 0.444 nan 8.290 nan 0.000 0.634 131 V N -0.431 119.559 119.914 0.126 0.000 2.817 131 V HA 0.562 4.682 4.120 0.000 0.000 0.303 131 V C -0.387 175.766 176.094 0.098 0.000 1.151 131 V CA -1.012 61.360 62.300 0.120 0.000 0.929 131 V CB 1.691 33.543 31.823 0.049 0.000 1.030 131 V HN 0.292 nan 8.190 nan 0.000 0.427 132 S N 2.062 117.827 115.700 0.108 0.000 2.532 132 S HA 0.900 5.370 4.470 0.000 0.000 0.301 132 S C -0.411 174.240 174.600 0.085 0.000 1.083 132 S CA -0.026 58.215 58.200 0.068 0.000 1.025 132 S CB 1.811 65.035 63.200 0.040 0.000 1.056 132 S HN 1.223 nan 8.310 nan 0.000 0.494 133 T N 3.250 117.837 114.554 0.055 0.000 2.916 133 T HA 0.592 4.942 4.350 0.000 0.000 0.305 133 T C -1.590 173.131 174.700 0.035 0.000 1.119 133 T CA -0.762 61.377 62.100 0.065 0.000 1.008 133 T CB 0.658 69.572 68.868 0.077 0.000 1.129 133 T HN 0.501 nan 8.240 nan 0.000 0.480 134 L N 4.230 125.469 121.223 0.027 0.000 2.296 134 L HA 0.650 4.990 4.340 0.000 0.000 0.286 134 L C -0.576 176.324 176.870 0.050 0.000 1.023 134 L CA -1.002 53.848 54.840 0.017 0.000 0.812 134 L CB 1.489 43.530 42.059 -0.030 0.000 1.223 134 L HN 0.600 nan 8.230 nan 0.000 0.421 135 I N 2.824 123.445 120.570 0.084 0.000 2.447 135 I HA 0.688 4.858 4.170 0.000 0.000 0.287 135 I C -0.213 175.974 176.117 0.117 0.000 1.023 135 I CA -0.316 61.040 61.300 0.093 0.000 1.083 135 I CB 2.043 40.097 38.000 0.091 0.000 1.245 135 I HN 0.675 nan 8.210 nan 0.000 0.434 136 A N 4.305 127.174 122.820 0.081 0.000 2.469 136 A HA 1.049 5.369 4.320 0.000 0.000 0.299 136 A C -0.319 177.296 177.584 0.052 0.000 1.098 136 A CA -0.395 51.673 52.037 0.052 0.000 0.737 136 A CB 2.032 21.046 19.000 0.023 0.000 1.312 136 A HN 0.968 nan 8.150 nan 0.000 0.414 137 G N -1.075 107.710 108.800 -0.026 0.000 2.337 137 G HA2 0.488 4.448 3.960 0.000 0.000 0.298 137 G HA3 0.488 4.448 3.960 0.000 0.000 0.298 137 G C -1.868 172.925 174.900 -0.178 0.000 1.335 137 G CA -0.793 44.322 45.100 0.025 0.000 0.875 137 G HN 0.736 nan 8.290 nan 0.000 0.579 138 F N 1.269 121.221 119.950 0.003 0.000 2.449 138 F HA 0.415 4.942 4.527 -0.000 0.000 0.342 138 F C 0.371 176.072 175.800 -0.166 0.000 1.127 138 F CA -0.464 57.513 58.000 -0.038 0.000 0.975 138 F CB 1.762 40.755 39.000 -0.011 0.000 1.146 138 F HN 0.438 nan 8.300 nan 0.000 0.444 139 D N 4.421 124.821 120.400 0.001 0.000 2.406 139 D HA 0.044 4.684 4.640 0.000 0.000 0.234 139 D C -2.463 173.778 176.300 -0.098 0.000 1.196 139 D CA -0.401 53.537 54.000 -0.103 0.000 0.881 139 D CB 0.093 40.884 40.800 -0.015 0.000 1.205 139 D HN 0.211 nan 8.370 nan 0.000 0.453 140 P HA 0.067 nan 4.420 nan 0.000 0.267 140 P C -0.614 176.691 177.300 0.008 0.000 1.209 140 P CA 0.164 63.243 63.100 -0.035 0.000 0.763 140 P CB 0.539 32.242 31.700 0.005 0.000 0.816 141 R N 0.642 121.155 120.500 0.021 0.000 3.205 141 R HA -0.216 4.124 4.340 0.000 0.000 0.249 141 R C -0.526 175.792 176.300 0.031 0.000 0.937 141 R CA 0.815 56.929 56.100 0.023 0.000 0.641 141 R CB -1.617 28.696 30.300 0.022 0.000 1.114 141 R HN 0.602 nan 8.270 nan 0.000 0.451 142 D N -1.158 119.270 120.400 0.047 0.000 2.736 142 D HA 0.128 4.768 4.640 0.000 0.000 0.223 142 D C -0.271 176.105 176.300 0.126 0.000 1.231 142 D CA -0.626 53.421 54.000 0.079 0.000 0.818 142 D CB 1.115 41.965 40.800 0.084 0.000 1.587 142 D HN 0.189 nan 8.370 nan 0.000 0.463 143 D N 1.808 122.291 120.400 0.138 0.000 2.479 143 D HA 0.020 4.660 4.640 0.000 0.000 0.218 143 D C -0.179 176.325 176.300 0.340 0.000 1.177 143 D CA -0.177 53.918 54.000 0.159 0.000 0.830 143 D CB 0.457 41.285 40.800 0.046 0.000 1.014 143 D HN 0.359 nan 8.370 nan 0.000 0.503 144 E N 2.727 123.114 120.200 0.312 0.000 2.081 144 E HA 0.188 4.538 4.350 0.000 0.000 0.281 144 E C -2.373 174.261 176.600 0.057 0.000 0.986 144 E CA -2.221 54.303 56.400 0.206 0.000 0.796 144 E CB 1.481 31.237 29.700 0.094 0.000 1.085 144 E HN -0.042 nan 8.360 nan 0.000 0.398 145 P HA 0.029 nan 4.420 nan 0.000 0.267 145 P C -1.017 176.020 177.300 -0.437 0.000 1.205 145 P CA 0.023 62.637 63.100 -0.810 0.000 0.765 145 P CB 0.682 32.208 31.700 -0.291 0.000 0.828 146 K N 3.299 123.415 120.400 -0.475 0.000 2.345 146 K HA 0.550 4.870 4.320 0.000 0.000 0.255 146 K C -0.541 175.969 176.600 -0.151 0.000 0.934 146 K CA -0.835 55.322 56.287 -0.215 0.000 0.801 146 K CB 2.276 34.767 32.500 -0.016 0.000 1.137 146 K HN 0.524 nan 8.250 nan 0.000 0.424 147 L N 3.503 124.600 121.223 -0.209 0.000 2.409 147 L HA 0.505 4.845 4.340 0.000 0.000 0.272 147 L C -1.599 175.155 176.870 -0.192 0.000 0.980 147 L CA -0.870 53.913 54.840 -0.095 0.000 0.826 147 L CB 1.232 43.259 42.059 -0.054 0.000 1.268 147 L HN 0.573 nan 8.230 nan 0.000 0.407 148 Y N 2.330 122.691 120.300 0.102 0.000 2.553 148 Y HA 0.457 5.007 4.550 -0.000 0.000 0.347 148 Y C -0.498 175.484 175.900 0.137 0.000 1.019 148 Y CA -0.633 57.571 58.100 0.172 0.000 1.032 148 Y CB 2.192 40.738 38.460 0.144 0.000 1.284 148 Y HN 0.427 nan 8.280 nan 0.000 0.466 149 Q N 1.497 121.518 119.800 0.369 0.000 2.375 149 Q HA 0.588 4.928 4.340 0.000 0.000 0.271 149 Q C -1.528 174.605 176.000 0.222 0.000 1.074 149 Q CA -0.610 55.294 55.803 0.168 0.000 0.808 149 Q CB 2.654 31.365 28.738 -0.045 0.000 1.327 149 Q HN 0.808 nan 8.270 nan 0.000 0.441 150 T N 1.367 116.000 114.554 0.132 0.000 2.916 150 T HA 0.592 4.942 4.350 0.000 0.000 0.292 150 T C -1.396 173.350 174.700 0.076 0.000 1.055 150 T CA -0.388 61.786 62.100 0.125 0.000 1.009 150 T CB 1.616 70.526 68.868 0.069 0.000 1.118 150 T HN 0.768 nan 8.240 nan 0.000 0.497 151 E N 2.802 123.048 120.200 0.076 0.000 2.408 151 E HA 0.475 4.825 4.350 0.000 0.000 0.275 151 E C -2.459 174.177 176.600 0.059 0.000 0.935 151 E CA -2.209 54.226 56.400 0.059 0.000 0.775 151 E CB 1.590 31.326 29.700 0.060 0.000 1.277 151 E HN 0.214 nan 8.360 nan 0.000 0.455 152 P HA -0.374 nan 4.420 nan 0.000 0.226 152 P C 1.419 178.772 177.300 0.088 0.000 1.154 152 P CA 2.936 66.091 63.100 0.092 0.000 0.901 152 P CB 0.028 31.782 31.700 0.091 0.000 0.788 153 S N -2.694 113.043 115.700 0.062 0.000 2.355 153 S HA 0.042 4.512 4.470 0.000 0.000 0.222 153 S C 1.762 176.394 174.600 0.053 0.000 1.031 153 S CA 1.379 59.607 58.200 0.047 0.000 0.993 153 S CB -1.087 62.129 63.200 0.026 0.000 0.859 153 S HN 0.333 nan 8.310 nan 0.000 0.453 154 G N 0.672 109.508 108.800 0.060 0.000 2.456 154 G HA2 0.028 3.988 3.960 0.000 0.000 0.208 154 G HA3 0.028 3.988 3.960 0.000 0.000 0.208 154 G C -0.169 174.796 174.900 0.110 0.000 1.004 154 G CA -0.310 44.829 45.100 0.064 0.000 0.791 154 G HN 0.868 nan 8.290 nan 0.000 0.537 155 I N 0.566 121.199 120.570 0.105 0.000 2.428 155 I HA 0.823 4.993 4.170 0.000 0.000 0.289 155 I C -0.171 176.074 176.117 0.212 0.000 1.019 155 I CA -2.091 59.281 61.300 0.120 0.000 1.351 155 I CB 0.340 38.373 38.000 0.055 0.000 1.412 155 I HN 0.303 nan 8.210 nan 0.000 0.513 156 Y N 3.141 123.482 120.300 0.068 0.000 2.485 156 Y HA 0.924 5.474 4.550 -0.000 0.000 0.345 156 Y C -0.606 175.401 175.900 0.178 0.000 0.998 156 Y CA -1.222 56.944 58.100 0.111 0.000 1.059 156 Y CB 1.343 39.832 38.460 0.050 0.000 1.234 156 Y HN 0.773 nan 8.280 nan 0.000 0.461 157 S N 0.577 116.505 115.700 0.380 0.000 2.533 157 S HA 0.580 5.050 4.470 0.000 0.000 0.271 157 S C -1.125 173.695 174.600 0.367 0.000 1.143 157 S CA -0.820 57.534 58.200 0.258 0.000 0.891 157 S CB 1.067 64.411 63.200 0.241 0.000 1.105 157 S HN 1.195 nan 8.310 nan 0.000 0.468 158 S N 1.293 117.004 115.700 0.018 0.000 2.499 158 S HA 0.742 5.212 4.470 0.000 0.000 0.279 158 S C -1.164 173.259 174.600 -0.294 0.000 1.219 158 S CA -0.542 57.485 58.200 -0.289 0.000 1.062 158 S CB -0.195 62.623 63.200 -0.637 0.000 0.978 158 S HN 0.725 nan 8.310 nan 0.000 0.489 159 W N 1.124 122.281 121.300 -0.239 0.000 2.799 159 W HA 0.553 5.213 4.660 0.000 0.000 0.349 159 W C 1.202 177.587 176.519 -0.222 0.000 1.100 159 W CA -0.939 56.291 57.345 -0.191 0.000 1.174 159 W CB 1.621 30.992 29.460 -0.149 0.000 1.427 159 W HN 0.623 nan 8.180 nan 0.000 0.547 160 S N 0.985 116.672 115.700 -0.023 0.000 2.446 160 S HA 0.402 4.872 4.470 0.000 0.000 0.225 160 S C 0.184 174.600 174.600 -0.306 0.000 1.016 160 S CA 0.858 58.952 58.200 -0.175 0.000 0.943 160 S CB 0.004 63.038 63.200 -0.277 0.000 0.786 160 S HN 0.493 nan 8.310 nan 0.000 0.508 161 A N 0.751 123.443 122.820 -0.213 0.000 2.572 161 A HA 0.653 4.973 4.320 0.000 0.000 0.303 161 A C -1.200 176.335 177.584 -0.081 0.000 1.059 161 A CA -0.648 51.276 52.037 -0.188 0.000 0.788 161 A CB 1.121 19.899 19.000 -0.370 0.000 1.282 161 A HN 0.097 nan 8.150 nan 0.000 0.397 162 Q N 0.382 120.082 119.800 -0.168 0.000 2.511 162 Q HA 0.864 5.204 4.340 0.000 0.000 0.289 162 Q C -0.867 174.949 176.000 -0.307 0.000 1.021 162 Q CA 0.062 55.628 55.803 -0.395 0.000 0.785 162 Q CB 2.204 30.343 28.738 -0.999 0.000 1.472 162 Q HN 1.339 nan 8.270 nan 0.000 0.411 163 T N 1.562 115.916 114.554 -0.334 0.000 2.916 163 T HA 0.816 5.166 4.350 0.000 0.000 0.305 163 T C -1.152 173.414 174.700 -0.223 0.000 1.119 163 T CA -0.455 61.514 62.100 -0.219 0.000 1.008 163 T CB 0.563 69.349 68.868 -0.137 0.000 1.129 163 T HN 0.619 nan 8.240 nan 0.000 0.480 164 I N 0.201 120.672 120.570 -0.163 0.000 3.264 164 I HA 0.948 5.118 4.170 0.000 0.000 0.315 164 I C 0.481 176.543 176.117 -0.091 0.000 1.154 164 I CA -0.933 60.291 61.300 -0.126 0.000 0.962 164 I CB 1.630 39.563 38.000 -0.112 0.000 1.265 164 I HN 1.086 nan 8.210 nan 0.000 0.463 165 G N 2.326 111.090 108.800 -0.061 0.000 2.796 165 G HA2 -0.127 3.833 3.960 0.000 0.000 0.571 165 G HA3 -0.127 3.833 3.960 0.000 0.000 0.571 165 G C -0.450 174.426 174.900 -0.040 0.000 1.370 165 G CA -0.296 44.776 45.100 -0.047 0.000 0.856 165 G HN 1.288 nan 8.290 nan 0.000 0.538 166 R N -0.061 120.420 120.500 -0.032 0.000 2.523 166 R HA 0.349 4.689 4.340 0.000 0.000 0.281 166 R C 0.726 177.007 176.300 -0.032 0.000 0.969 166 R CA 0.789 56.874 56.100 -0.025 0.000 1.093 166 R CB -0.492 29.795 30.300 -0.022 0.000 0.917 166 R HN 1.231 nan 8.270 nan 0.000 0.408 167 N N 0.127 118.813 118.700 -0.023 0.000 2.776 167 N HA -0.275 4.465 4.740 0.000 0.000 0.250 167 N C 0.227 175.719 175.510 -0.030 0.000 1.112 167 N CA 1.098 54.135 53.050 -0.023 0.000 0.733 167 N CB -1.207 37.264 38.487 -0.028 0.000 1.097 167 N HN 0.866 nan 8.380 nan 0.000 0.558 168 S N -0.092 115.587 115.700 -0.035 0.000 2.368 168 S HA -0.189 4.281 4.470 0.000 0.000 0.224 168 S C 1.672 176.256 174.600 -0.028 0.000 1.029 168 S CA 1.226 59.396 58.200 -0.048 0.000 0.988 168 S CB -0.118 63.042 63.200 -0.067 0.000 0.838 168 S HN 0.480 nan 8.310 nan 0.000 0.462 169 K N 1.249 121.642 120.400 -0.013 0.000 2.089 169 K HA -0.159 4.161 4.320 0.000 0.000 0.210 169 K C 2.005 178.618 176.600 0.022 0.000 1.048 169 K CA 2.019 58.310 56.287 0.007 0.000 0.926 169 K CB -0.711 31.797 32.500 0.013 0.000 0.714 169 K HN 0.528 nan 8.250 nan 0.000 0.448 170 T N 0.687 115.251 114.554 0.018 0.000 2.542 170 T HA -0.170 4.180 4.350 0.000 0.000 0.257 170 T C 1.831 176.568 174.700 0.062 0.000 1.111 170 T CA 2.097 64.217 62.100 0.034 0.000 1.203 170 T CB -0.728 68.147 68.868 0.013 0.000 0.866 170 T HN 0.288 nan 8.240 nan 0.000 0.399 171 V N 1.730 121.661 119.914 0.028 0.000 2.428 171 V HA -0.307 3.813 4.120 0.000 0.000 0.255 171 V C 2.375 178.543 176.094 0.124 0.000 1.080 171 V CA 2.509 64.831 62.300 0.037 0.000 1.083 171 V CB -0.950 30.841 31.823 -0.053 0.000 0.665 171 V HN 0.400 nan 8.190 nan 0.000 0.461 172 R N 0.310 120.850 120.500 0.066 0.000 2.080 172 R HA -0.245 4.095 4.340 0.000 0.000 0.236 172 R C 2.432 178.796 176.300 0.107 0.000 1.137 172 R CA 2.270 58.408 56.100 0.062 0.000 0.943 172 R CB -0.448 29.864 30.300 0.020 0.000 0.846 172 R HN 0.707 nan 8.270 nan 0.000 0.431 173 E N -0.092 120.170 120.200 0.104 0.000 2.035 173 E HA -0.263 4.087 4.350 0.000 0.000 0.204 173 E C 1.633 178.308 176.600 0.124 0.000 1.025 173 E CA 2.132 58.591 56.400 0.098 0.000 0.835 173 E CB -0.478 29.276 29.700 0.090 0.000 0.764 173 E HN 0.390 nan 8.360 nan 0.000 0.457 174 F N 0.707 120.670 119.950 0.021 0.000 2.045 174 F HA -0.311 4.216 4.527 0.000 0.000 0.297 174 F C 1.985 177.810 175.800 0.041 0.000 1.114 174 F CA 1.953 59.969 58.000 0.027 0.000 1.207 174 F CB -0.463 38.548 39.000 0.020 0.000 0.964 174 F HN 0.068 nan 8.300 nan 0.000 0.486 175 L N 0.235 121.674 121.223 0.361 0.000 1.990 175 L HA -0.302 4.038 4.340 0.000 0.000 0.213 175 L C 2.536 179.448 176.870 0.070 0.000 1.072 175 L CA 2.078 57.056 54.840 0.230 0.000 0.755 175 L CB -0.872 41.316 42.059 0.216 0.000 0.889 175 L HN 0.285 nan 8.230 nan 0.000 0.432 176 E N 0.169 120.408 120.200 0.066 0.000 2.136 176 E HA -0.283 4.067 4.350 0.000 0.000 0.202 176 E C 1.512 178.119 176.600 0.012 0.000 1.019 176 E CA 1.900 58.329 56.400 0.048 0.000 0.819 176 E CB -0.025 29.704 29.700 0.048 0.000 0.739 176 E HN 0.506 nan 8.360 nan 0.000 0.458 177 K N -0.592 119.771 120.400 -0.062 0.000 2.500 177 K HA 0.153 4.473 4.320 0.000 0.000 0.206 177 K C 0.310 176.819 176.600 -0.152 0.000 1.034 177 K CA 0.123 56.356 56.287 -0.090 0.000 1.179 177 K CB 0.595 33.039 32.500 -0.094 0.000 0.884 177 K HN -0.042 nan 8.250 nan 0.000 0.493 178 N N -0.030 118.587 118.700 -0.139 0.000 2.663 178 N HA 0.010 4.750 4.740 0.000 0.000 0.250 178 N C -0.915 174.593 175.510 -0.003 0.000 1.043 178 N CA -0.153 52.808 53.050 -0.149 0.000 0.929 178 N CB 0.006 38.303 38.487 -0.318 0.000 1.665 178 N HN 0.201 nan 8.380 nan 0.000 0.484 179 Y N 2.650 122.925 120.300 -0.042 0.000 2.605 179 Y HA 0.109 4.659 4.550 -0.000 0.000 0.336 179 Y C -0.236 175.661 175.900 -0.006 0.000 1.111 179 Y CA -0.741 57.360 58.100 0.002 0.000 1.422 179 Y CB 0.077 38.557 38.460 0.033 0.000 1.193 179 Y HN 0.029 nan 8.280 nan 0.000 0.526 180 D N 5.483 125.779 120.400 -0.173 0.000 2.336 180 D HA 0.119 4.759 4.640 0.000 0.000 0.249 180 D C 1.010 177.297 176.300 -0.022 0.000 1.213 180 D CA -0.169 53.787 54.000 -0.074 0.000 0.870 180 D CB 0.762 41.498 40.800 -0.108 0.000 1.076 180 D HN 0.477 nan 8.370 nan 0.000 0.483 181 R N 3.518 124.092 120.500 0.123 0.000 2.091 181 R HA -0.115 4.225 4.340 0.000 0.000 0.238 181 R C 1.521 177.862 176.300 0.069 0.000 1.136 181 R CA 1.246 57.440 56.100 0.156 0.000 0.959 181 R CB -0.148 30.215 30.300 0.105 0.000 0.856 181 R HN 0.567 nan 8.270 nan 0.000 0.437 182 K N 0.466 120.879 120.400 0.022 0.000 1.991 182 K HA -0.178 4.142 4.320 0.000 0.000 0.212 182 K C 0.489 177.081 176.600 -0.013 0.000 1.049 182 K CA 1.654 57.943 56.287 0.002 0.000 0.932 182 K CB -0.119 32.377 32.500 -0.007 0.000 0.717 182 K HN 0.259 nan 8.250 nan 0.000 0.441 183 E N 0.331 120.503 120.200 -0.047 0.000 2.234 183 E HA 0.332 4.682 4.350 0.000 0.000 0.266 183 E C -2.894 173.614 176.600 -0.154 0.000 0.877 183 E CA -3.001 53.359 56.400 -0.067 0.000 0.758 183 E CB 1.840 31.507 29.700 -0.055 0.000 1.170 183 E HN -0.190 nan 8.360 nan 0.000 0.415 184 P HA 0.317 nan 4.420 nan 0.000 0.279 184 P C -2.533 174.646 177.300 -0.202 0.000 1.252 184 P CA -1.867 61.069 63.100 -0.275 0.000 0.811 184 P CB 0.220 31.876 31.700 -0.073 0.000 1.035 185 P HA -0.069 nan 4.420 nan 0.000 0.257 185 P C 0.326 177.605 177.300 -0.034 0.000 1.189 185 P CA 0.832 63.869 63.100 -0.105 0.000 0.780 185 P CB 0.019 31.681 31.700 -0.063 0.000 0.772 186 A N 4.264 127.069 122.820 -0.025 0.000 1.848 186 A HA -0.087 4.233 4.320 0.000 0.000 0.211 186 A C 1.232 178.828 177.584 0.020 0.000 1.225 186 A CA 1.894 53.930 52.037 -0.001 0.000 0.637 186 A CB -1.663 17.334 19.000 -0.004 0.000 0.867 186 A HN 0.491 nan 8.150 nan 0.000 0.463 187 T N -1.695 112.872 114.554 0.022 0.000 2.903 187 T HA 0.254 4.604 4.350 0.000 0.000 0.314 187 T C 1.165 175.895 174.700 0.050 0.000 1.078 187 T CA 0.191 62.312 62.100 0.034 0.000 1.114 187 T CB 0.661 69.549 68.868 0.034 0.000 0.987 187 T HN 0.428 nan 8.240 nan 0.000 0.548 188 V N 2.701 122.649 119.914 0.056 0.000 2.270 188 V HA -0.072 4.048 4.120 0.000 0.000 0.245 188 V C 2.830 178.978 176.094 0.089 0.000 1.043 188 V CA 1.830 64.171 62.300 0.068 0.000 1.014 188 V CB -1.213 30.646 31.823 0.060 0.000 0.645 188 V HN 0.983 nan 8.190 nan 0.000 0.447 189 E N 1.115 121.380 120.200 0.109 0.000 2.082 189 E HA -0.345 4.005 4.350 0.000 0.000 0.215 189 E C 2.226 178.953 176.600 0.210 0.000 1.048 189 E CA 2.691 59.198 56.400 0.179 0.000 0.869 189 E CB -0.158 29.614 29.700 0.121 0.000 0.773 189 E HN 0.924 nan 8.360 nan 0.000 0.466 190 E N -0.107 120.173 120.200 0.133 0.000 2.208 190 E HA -0.111 4.239 4.350 0.000 0.000 0.193 190 E C 2.367 179.028 176.600 0.102 0.000 0.988 190 E CA 1.140 57.613 56.400 0.122 0.000 0.828 190 E CB -0.967 28.776 29.700 0.072 0.000 0.763 190 E HN 0.258 nan 8.360 nan 0.000 0.478 191 C N 0.425 119.774 119.300 0.081 0.000 2.422 191 C HA -0.067 4.393 4.460 0.000 0.000 0.279 191 C C 2.430 177.458 174.990 0.063 0.000 1.305 191 C CA 0.934 59.994 59.018 0.071 0.000 1.757 191 C CB -0.826 26.957 27.740 0.072 0.000 1.962 191 C HN 0.442 nan 8.230 nan 0.000 0.499 192 V N 1.239 121.176 119.914 0.040 0.000 2.255 192 V HA -0.173 3.947 4.120 0.000 0.000 0.243 192 V C 2.589 178.661 176.094 -0.037 0.000 1.038 192 V CA 2.144 64.404 62.300 -0.067 0.000 1.008 192 V CB -1.022 30.659 31.823 -0.236 0.000 0.645 192 V HN 0.555 nan 8.190 nan 0.000 0.449 193 K N -0.136 120.336 120.400 0.121 0.000 2.097 193 K HA -0.319 4.001 4.320 0.000 0.000 0.214 193 K C 2.123 178.804 176.600 0.135 0.000 1.052 193 K CA 2.421 58.846 56.287 0.229 0.000 0.932 193 K CB -0.419 32.227 32.500 0.243 0.000 0.716 193 K HN 0.304 nan 8.250 nan 0.000 0.455 194 L N 1.290 122.585 121.223 0.120 0.000 1.924 194 L HA -0.233 4.107 4.340 0.000 0.000 0.222 194 L C 2.256 179.199 176.870 0.122 0.000 1.081 194 L CA 2.941 57.868 54.840 0.146 0.000 0.780 194 L CB -1.455 40.691 42.059 0.145 0.000 0.891 194 L HN 0.464 nan 8.230 nan 0.000 0.434 195 T N -1.365 113.237 114.554 0.079 0.000 2.680 195 T HA -0.274 4.076 4.350 0.000 0.000 0.268 195 T C 1.890 176.571 174.700 -0.032 0.000 1.033 195 T CA 2.103 64.219 62.100 0.026 0.000 1.152 195 T CB -1.436 67.429 68.868 -0.004 0.000 0.859 195 T HN 0.284 nan 8.240 nan 0.000 0.452 196 V N 1.939 121.828 119.914 -0.041 0.000 2.233 196 V HA -0.217 3.903 4.120 0.000 0.000 0.247 196 V C 2.739 178.798 176.094 -0.059 0.000 1.050 196 V CA 2.160 64.425 62.300 -0.059 0.000 1.010 196 V CB -0.827 30.967 31.823 -0.048 0.000 0.637 196 V HN 0.410 nan 8.190 nan 0.000 0.444 197 R N 0.883 121.369 120.500 -0.024 0.000 2.152 197 R HA -0.167 4.173 4.340 0.000 0.000 0.232 197 R C 2.486 178.594 176.300 -0.320 0.000 1.117 197 R CA 1.678 57.734 56.100 -0.072 0.000 0.981 197 R CB -0.313 30.021 30.300 0.057 0.000 0.870 197 R HN 0.720 nan 8.270 nan 0.000 0.451 198 S N -0.053 115.435 115.700 -0.353 0.000 2.423 198 S HA -0.082 4.388 4.470 0.000 0.000 0.231 198 S C 1.888 176.238 174.600 -0.417 0.000 1.014 198 S CA 0.736 58.541 58.200 -0.658 0.000 0.965 198 S CB -0.152 62.924 63.200 -0.206 0.000 0.785 198 S HN 0.369 nan 8.310 nan 0.000 0.495 199 L N 0.168 121.246 121.223 -0.240 0.000 2.375 199 L HA 0.307 4.647 4.340 0.000 0.000 0.215 199 L C 2.082 178.857 176.870 -0.159 0.000 1.108 199 L CA 0.232 54.969 54.840 -0.172 0.000 0.830 199 L CB -0.290 41.697 42.059 -0.118 0.000 0.959 199 L HN 0.286 nan 8.230 nan 0.000 0.457 200 L N 0.018 121.140 121.223 -0.169 0.000 2.551 200 L HA -0.181 4.159 4.340 0.000 0.000 0.230 200 L C 2.398 179.198 176.870 -0.117 0.000 1.163 200 L CA 0.571 55.339 54.840 -0.121 0.000 0.826 200 L CB -0.267 41.736 42.059 -0.092 0.000 0.943 200 L HN 0.323 nan 8.230 nan 0.000 0.452 201 E N -0.436 119.667 120.200 -0.162 0.000 2.016 201 E HA -0.134 4.216 4.350 0.000 0.000 0.190 201 E C 2.265 178.817 176.600 -0.079 0.000 0.985 201 E CA 1.269 57.597 56.400 -0.121 0.000 0.802 201 E CB -0.484 29.129 29.700 -0.146 0.000 0.762 201 E HN 0.342 nan 8.360 nan 0.000 0.448 202 V N 1.525 121.388 119.914 -0.085 0.000 2.649 202 V HA -0.114 4.006 4.120 0.000 0.000 0.248 202 V C 2.628 178.689 176.094 -0.055 0.000 1.054 202 V CA 0.592 62.854 62.300 -0.063 0.000 1.073 202 V CB -0.377 31.406 31.823 -0.066 0.000 0.699 202 V HN -0.015 nan 8.190 nan 0.000 0.463 203 V N -0.755 119.122 119.914 -0.063 0.000 2.222 203 V HA -0.302 3.818 4.120 0.000 0.000 0.252 203 V C 1.168 177.240 176.094 -0.038 0.000 1.060 203 V CA 1.908 64.177 62.300 -0.051 0.000 1.027 203 V CB -0.615 31.176 31.823 -0.053 0.000 0.644 203 V HN 0.770 nan 8.190 nan 0.000 0.448 204 Q N -0.384 119.395 119.800 -0.034 0.000 2.388 204 Q HA -0.126 4.214 4.340 0.000 0.000 0.306 204 Q C 0.053 176.042 176.000 -0.019 0.000 1.400 204 Q CA 1.086 56.874 55.803 -0.024 0.000 0.731 204 Q CB -2.353 26.373 28.738 -0.021 0.000 1.060 204 Q HN 0.847 nan 8.270 nan 0.000 0.354 205 T N -1.058 113.485 114.554 -0.018 0.000 0.541 205 T HA 0.204 4.554 4.350 0.000 0.000 0.774 205 T C 0.477 175.170 174.700 -0.012 0.000 0.992 205 T CA 1.956 64.049 62.100 -0.012 0.000 4.077 205 T CB -0.270 68.593 68.868 -0.007 0.000 2.303 205 T HN 2.113 nan 8.240 nan 0.000 0.398 206 G N 0.643 109.439 108.800 -0.007 0.000 3.322 206 G HA2 0.366 4.326 3.960 0.000 0.000 0.686 206 G HA3 0.366 4.326 3.960 0.000 0.000 0.686 206 G C 0.383 175.277 174.900 -0.009 0.000 1.015 206 G CA 0.184 45.280 45.100 -0.006 0.000 0.826 206 G HN 2.007 nan 8.290 nan 0.000 0.538 207 A N 2.083 124.902 122.820 -0.001 0.000 2.259 207 A HA 0.321 4.641 4.320 0.000 0.000 0.208 207 A C 1.953 179.533 177.584 -0.008 0.000 1.201 207 A CA 1.611 53.646 52.037 -0.002 0.000 0.824 207 A CB -0.218 18.791 19.000 0.014 0.000 0.838 207 A HN 1.540 nan 8.150 nan 0.000 0.485 208 K N -1.054 119.341 120.400 -0.009 0.000 2.487 208 K HA 0.118 4.438 4.320 0.000 0.000 0.192 208 K C 0.215 176.805 176.600 -0.017 0.000 1.027 208 K CA 1.279 57.560 56.287 -0.010 0.000 1.054 208 K CB -0.267 32.229 32.500 -0.007 0.000 0.824 208 K HN 0.409 nan 8.250 nan 0.000 0.510 209 N N 0.307 118.993 118.700 -0.023 0.000 2.194 209 N HA 0.289 5.029 4.740 0.000 0.000 0.231 209 N C -1.191 174.295 175.510 -0.042 0.000 1.247 209 N CA -0.354 52.677 53.050 -0.032 0.000 0.884 209 N CB 0.938 39.405 38.487 -0.032 0.000 1.146 209 N HN 0.068 nan 8.380 nan 0.000 0.516 210 I N 0.905 121.452 120.570 -0.039 0.000 2.410 210 I HA 0.216 4.386 4.170 0.000 0.000 0.286 210 I C -0.563 175.524 176.117 -0.050 0.000 1.009 210 I CA -0.568 60.702 61.300 -0.050 0.000 1.111 210 I CB 1.884 39.854 38.000 -0.049 0.000 1.262 210 I HN 0.042 nan 8.210 nan 0.000 0.443 211 E N 6.994 127.159 120.200 -0.058 0.000 2.175 211 E HA 0.524 4.874 4.350 0.000 0.000 0.278 211 E C -1.275 175.289 176.600 -0.061 0.000 0.969 211 E CA -0.632 55.736 56.400 -0.053 0.000 0.796 211 E CB 1.497 31.166 29.700 -0.052 0.000 1.104 211 E HN 0.371 nan 8.360 nan 0.000 0.395 212 I N 3.173 123.709 120.570 -0.058 0.000 2.545 212 I HA 0.332 4.502 4.170 0.000 0.000 0.292 212 I C -0.523 175.568 176.117 -0.043 0.000 1.040 212 I CA -0.536 60.725 61.300 -0.065 0.000 1.068 212 I CB 1.967 39.904 38.000 -0.105 0.000 1.251 212 I HN 0.510 nan 8.210 nan 0.000 0.424 213 T N 4.853 119.389 114.554 -0.030 0.000 2.916 213 T HA 0.632 4.982 4.350 0.000 0.000 0.298 213 T C -0.580 174.124 174.700 0.006 0.000 1.031 213 T CA -0.488 61.608 62.100 -0.007 0.000 0.993 213 T CB 2.501 71.370 68.868 0.003 0.000 1.045 213 T HN 0.203 nan 8.240 nan 0.000 0.454 214 V N 2.736 122.662 119.914 0.020 0.000 2.604 214 V HA 0.757 4.877 4.120 0.000 0.000 0.305 214 V C -0.545 175.593 176.094 0.073 0.000 1.043 214 V CA -0.837 61.488 62.300 0.042 0.000 0.888 214 V CB 1.951 33.791 31.823 0.029 0.000 0.995 214 V HN 0.691 nan 8.190 nan 0.000 0.429 215 V N 5.348 125.334 119.914 0.121 0.000 2.531 215 V HA 0.660 4.780 4.120 0.000 0.000 0.301 215 V C -0.465 175.782 176.094 0.254 0.000 1.034 215 V CA -0.372 62.033 62.300 0.176 0.000 0.865 215 V CB 1.615 33.561 31.823 0.205 0.000 0.995 215 V HN 0.868 nan 8.190 nan 0.000 0.424 216 K N 5.509 125.975 120.400 0.110 0.000 2.303 216 K HA 0.683 5.003 4.320 0.000 0.000 0.233 216 K C -2.639 173.759 176.600 -0.338 0.000 1.046 216 K CA -2.040 54.166 56.287 -0.136 0.000 0.895 216 K CB 1.859 34.291 32.500 -0.113 0.000 1.220 216 K HN 0.407 nan 8.250 nan 0.000 0.470 217 P HA 0.180 nan 4.420 nan 0.000 0.279 217 P C -1.279 175.923 177.300 -0.163 0.000 1.282 217 P CA -0.102 62.686 63.100 -0.520 0.000 0.788 217 P CB 0.240 31.573 31.700 -0.612 0.000 1.139 218 D N -0.958 119.406 120.400 -0.060 0.000 2.746 218 D HA -0.140 4.500 4.640 0.000 0.000 0.241 218 D C -0.292 176.030 176.300 0.036 0.000 1.140 218 D CA 1.202 55.200 54.000 -0.002 0.000 0.707 218 D CB -2.365 38.417 40.800 -0.029 0.000 1.034 218 D HN 0.286 nan 8.370 nan 0.000 0.423 219 S N -1.289 114.474 115.700 0.104 0.000 3.295 219 S HA -0.332 4.138 4.470 0.000 0.000 0.353 219 S C 0.428 175.072 174.600 0.074 0.000 1.155 219 S CA 1.400 59.678 58.200 0.131 0.000 0.996 219 S CB -0.928 62.339 63.200 0.111 0.000 0.932 219 S HN 0.822 nan 8.310 nan 0.000 0.556 220 D N -0.570 119.856 120.400 0.044 0.000 2.344 220 D HA 0.693 5.333 4.640 0.000 0.000 0.244 220 D C 0.054 176.386 176.300 0.053 0.000 1.134 220 D CA -0.037 53.980 54.000 0.028 0.000 0.930 220 D CB 0.496 41.294 40.800 -0.003 0.000 1.175 220 D HN 0.280 nan 8.370 nan 0.000 0.437 221 I N 1.311 121.906 120.570 0.043 0.000 2.897 221 I HA 0.394 4.564 4.170 0.000 0.000 0.299 221 I C -1.764 174.374 176.117 0.035 0.000 1.527 221 I CA -0.777 60.554 61.300 0.052 0.000 0.979 221 I CB 2.189 40.221 38.000 0.054 0.000 1.360 221 I HN 0.312 nan 8.210 nan 0.000 0.495 222 V N 4.533 124.467 119.914 0.034 0.000 2.850 222 V HA 0.682 4.802 4.120 0.000 0.000 0.276 222 V C -0.689 175.416 176.094 0.018 0.000 1.467 222 V CA 0.091 62.406 62.300 0.024 0.000 0.926 222 V CB 1.458 33.294 31.823 0.022 0.000 1.131 222 V HN 1.029 nan 8.190 nan 0.000 0.453 223 A N 6.074 128.902 122.820 0.014 0.000 2.310 223 A HA 0.834 5.154 4.320 0.000 0.000 0.260 223 A C -0.554 177.031 177.584 0.002 0.000 1.112 223 A CA -0.141 51.900 52.037 0.005 0.000 0.804 223 A CB 0.615 19.618 19.000 0.005 0.000 1.081 223 A HN 1.107 nan 8.150 nan 0.000 0.499 224 L N -0.109 121.109 121.223 -0.008 0.000 2.322 224 L HA 0.527 4.867 4.340 0.000 0.000 0.269 224 L C 0.840 177.710 176.870 0.000 0.000 1.012 224 L CA 0.287 55.123 54.840 -0.007 0.000 0.815 224 L CB 1.929 43.968 42.059 -0.032 0.000 1.295 224 L HN 0.864 nan 8.230 nan 0.000 0.438 225 S N -0.380 115.327 115.700 0.012 0.000 2.654 225 S HA 0.304 4.774 4.470 0.000 0.000 0.283 225 S C 1.025 175.635 174.600 0.018 0.000 1.180 225 S CA -0.064 58.145 58.200 0.015 0.000 1.021 225 S CB 1.427 64.640 63.200 0.022 0.000 1.018 225 S HN 0.554 nan 8.310 nan 0.000 0.532 226 S N 0.927 116.636 115.700 0.015 0.000 2.359 226 S HA -0.147 4.323 4.470 0.000 0.000 0.224 226 S C 1.624 176.242 174.600 0.030 0.000 1.035 226 S CA 2.024 60.233 58.200 0.016 0.000 1.018 226 S CB -0.793 62.414 63.200 0.011 0.000 0.876 226 S HN 0.846 nan 8.310 nan 0.000 0.448 227 E N 1.174 121.395 120.200 0.034 0.000 2.072 227 E HA -0.091 4.259 4.350 0.000 0.000 0.191 227 E C 2.023 178.667 176.600 0.073 0.000 0.985 227 E CA 1.150 57.576 56.400 0.043 0.000 0.801 227 E CB -0.293 29.426 29.700 0.033 0.000 0.750 227 E HN 0.573 nan 8.360 nan 0.000 0.452 228 E N 0.587 120.837 120.200 0.082 0.000 2.049 228 E HA -0.211 4.139 4.350 0.000 0.000 0.198 228 E C 2.085 178.825 176.600 0.233 0.000 1.007 228 E CA 1.341 57.827 56.400 0.144 0.000 0.809 228 E CB -0.279 29.490 29.700 0.115 0.000 0.749 228 E HN 0.280 nan 8.360 nan 0.000 0.450 229 I N 1.353 121.995 120.570 0.120 0.000 2.361 229 I HA -0.247 3.923 4.170 0.000 0.000 0.251 229 I C 2.340 178.544 176.117 0.146 0.000 1.133 229 I CA 0.574 61.922 61.300 0.081 0.000 1.413 229 I CB -0.361 37.637 38.000 -0.004 0.000 1.073 229 I HN 0.157 nan 8.210 nan 0.000 0.424 230 N N 1.067 119.835 118.700 0.113 0.000 2.216 230 N HA -0.162 4.578 4.740 0.000 0.000 0.183 230 N C 1.745 177.313 175.510 0.097 0.000 1.017 230 N CA 1.157 54.259 53.050 0.086 0.000 0.861 230 N CB 0.017 38.534 38.487 0.050 0.000 0.986 230 N HN 0.457 nan 8.380 nan 0.000 0.428 231 Q N -1.153 118.709 119.800 0.104 0.000 2.508 231 Q HA -0.128 4.212 4.340 0.000 0.000 0.214 231 Q C 0.868 176.843 176.000 -0.042 0.000 0.979 231 Q CA 0.946 56.760 55.803 0.018 0.000 0.911 231 Q CB 0.005 28.730 28.738 -0.022 0.000 0.969 231 Q HN 0.519 nan 8.270 nan 0.000 0.504 232 Y N -1.345 118.957 120.300 0.004 0.000 2.353 232 Y HA -0.084 4.466 4.550 0.000 0.000 0.294 232 Y C 2.225 178.127 175.900 0.004 0.000 1.135 232 Y CA 0.340 58.443 58.100 0.006 0.000 1.176 232 Y CB 0.005 38.469 38.460 0.007 0.000 1.124 232 Y HN -0.150 nan 8.280 nan 0.000 0.537 233 V N -0.174 119.836 119.914 0.160 0.000 2.324 233 V HA -0.366 3.754 4.120 0.000 0.000 0.250 233 V C 2.069 178.194 176.094 0.052 0.000 1.060 233 V CA 2.454 64.802 62.300 0.081 0.000 1.042 233 V CB -1.304 30.550 31.823 0.053 0.000 0.650 233 V HN 0.465 nan 8.190 nan 0.000 0.450 234 T N -0.578 113.999 114.554 0.039 0.000 2.569 234 T HA -0.316 4.034 4.350 0.000 0.000 0.263 234 T C 1.799 176.499 174.700 0.000 0.000 1.074 234 T CA 1.777 63.884 62.100 0.012 0.000 1.176 234 T CB -0.401 68.465 68.868 -0.003 0.000 0.863 234 T HN 0.495 nan 8.240 nan 0.000 0.410 235 Q N 0.358 120.144 119.800 -0.023 0.000 2.591 235 Q HA 0.027 4.367 4.340 0.000 0.000 0.219 235 Q C 1.521 177.520 176.000 -0.001 0.000 0.981 235 Q CA 0.608 56.388 55.803 -0.038 0.000 0.945 235 Q CB -0.230 28.441 28.738 -0.111 0.000 0.985 235 Q HN 0.613 nan 8.270 nan 0.000 0.542 236 I N -1.090 119.497 120.570 0.028 0.000 3.812 236 I HA -0.064 4.106 4.170 0.000 0.000 0.292 236 I C 1.755 177.894 176.117 0.037 0.000 1.206 236 I CA -0.052 61.276 61.300 0.047 0.000 1.370 236 I CB 0.200 38.245 38.000 0.075 0.000 1.328 236 I HN 0.002 nan 8.210 nan 0.000 0.453 237 E N 1.201 121.419 120.200 0.029 0.000 2.153 237 E HA -0.277 4.073 4.350 0.000 0.000 0.194 237 E C 1.849 178.459 176.600 0.018 0.000 0.988 237 E CA 1.051 57.464 56.400 0.022 0.000 0.811 237 E CB -0.180 29.530 29.700 0.017 0.000 0.746 237 E HN 0.537 nan 8.360 nan 0.000 0.466 238 Q N 1.035 120.842 119.800 0.013 0.000 2.020 238 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 238 Q C 1.529 177.536 176.000 0.011 0.000 0.982 238 Q CA 1.553 57.361 55.803 0.008 0.000 0.838 238 Q CB 0.022 28.760 28.738 -0.000 0.000 0.899 238 Q HN 0.290 nan 8.270 nan 0.000 0.423 239 E N -0.040 120.170 120.200 0.016 0.000 2.427 239 E HA -0.108 4.242 4.350 0.000 0.000 0.196 239 E C 1.755 178.370 176.600 0.026 0.000 1.028 239 E CA 0.381 56.793 56.400 0.019 0.000 0.864 239 E CB 0.150 29.864 29.700 0.023 0.000 0.813 239 E HN 0.256 nan 8.360 nan 0.000 0.514 240 K N 0.850 121.267 120.400 0.029 0.000 2.076 240 K HA -0.133 4.187 4.320 0.000 0.000 0.204 240 K C 1.941 178.555 176.600 0.025 0.000 1.051 240 K CA 0.913 57.220 56.287 0.033 0.000 0.949 240 K CB 0.239 32.760 32.500 0.036 0.000 0.726 240 K HN -0.105 nan 8.250 nan 0.000 0.443 241 Q N 0.408 120.220 119.800 0.019 0.000 2.369 241 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 241 Q C 1.519 177.526 176.000 0.012 0.000 0.963 241 Q CA 1.044 56.855 55.803 0.014 0.000 0.894 241 Q CB 0.333 29.078 28.738 0.011 0.000 0.965 241 Q HN 0.351 nan 8.270 nan 0.000 0.475 242 E N 0.297 120.505 120.200 0.013 0.000 2.276 242 E HA -0.075 4.275 4.350 0.000 0.000 0.193 242 E C 0.173 176.781 176.600 0.012 0.000 0.983 242 E CA 0.193 56.599 56.400 0.011 0.000 0.861 242 E CB 0.250 29.955 29.700 0.009 0.000 0.817 242 E HN 0.365 nan 8.360 nan 0.000 0.485 243 Q N 0.000 119.810 119.800 0.017 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 243 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481