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 2xmq_1_A DATA FIRST_RESID 24 DATA SEQUENCE AKTHSVETPY GSVTFTVYGT PKPKRPAILT YHDVGLNYKS CFQPLFQFED DATA SEQUENCE MQEIIQNFVR VHVDAPGMEE GAPVFPLGYQ YPSLDQLADM IPCVLQYLNF DATA SEQUENCE STIIGVGVGA GAYILARYAL NHPDTVEGLV LINIDPNAKG WMDWAAHKLT DATA SEQUENCE GLTSSIPEMI LGHLFSQEEL SGNSELIQKY RNIITHAPNL DNIENYWNSY DATA SEQUENCE NNRRDLNFER GGDITLRCPV MLVVGDQAPH EDAVVECNSK LDPTQTSFLK DATA SEQUENCE MADSGGQPQL TQPGKLTEAF KYFLQGMGYM A 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.421 177.584 -0.272 0.000 1.274 24 A CA 0.000 51.732 52.037 -0.508 0.000 0.836 24 A CB 0.000 18.837 19.000 -0.271 0.000 0.831 25 K N 1.391 121.670 120.400 -0.202 0.000 2.284 25 K HA 0.375 4.715 4.320 0.033 0.000 0.287 25 K C -0.231 176.406 176.600 0.061 0.000 1.081 25 K CA -0.016 56.264 56.287 -0.010 0.000 0.910 25 K CB 0.885 33.491 32.500 0.178 0.000 1.088 25 K HN 0.475 nan 8.250 nan 0.000 0.478 26 T N 3.426 118.001 114.554 0.035 0.000 2.884 26 T HA 0.163 4.533 4.350 0.033 0.000 0.298 26 T C -0.112 174.615 174.700 0.045 0.000 0.998 26 T CA 0.048 62.145 62.100 -0.004 0.000 1.124 26 T CB 0.328 69.154 68.868 -0.070 0.000 0.931 26 T HN 0.465 nan 8.240 nan 0.000 0.531 27 H N 0.004 118.746 119.070 -0.546 0.000 2.960 27 H HA 0.678 5.255 4.556 0.034 0.000 0.338 27 H C -0.682 174.100 175.328 -0.910 0.000 1.261 27 H CA -1.049 54.565 56.048 -0.724 0.000 1.136 27 H CB 2.201 31.389 29.762 -0.957 0.000 1.875 27 H HN 0.575 nan 8.280 nan 0.000 0.550 28 S N 1.016 116.341 115.700 -0.625 0.000 2.566 28 S HA 0.466 4.956 4.470 0.033 0.000 0.273 28 S C -1.400 173.053 174.600 -0.245 0.000 1.157 28 S CA -0.611 57.360 58.200 -0.382 0.000 0.938 28 S CB 0.960 64.037 63.200 -0.206 0.000 1.087 28 S HN 0.563 nan 8.310 nan 0.000 0.474 29 V N 1.445 121.335 119.914 -0.040 0.000 3.040 29 V HA 0.754 4.894 4.120 0.033 0.000 0.312 29 V C -0.665 175.476 176.094 0.078 0.000 1.115 29 V CA -0.918 61.405 62.300 0.039 0.000 0.998 29 V CB 1.799 33.684 31.823 0.103 0.000 1.042 29 V HN 0.870 nan 8.190 nan 0.000 0.433 30 E N 1.437 121.685 120.200 0.079 0.000 2.242 30 E HA 0.676 5.046 4.350 0.033 0.000 0.275 30 E C -0.414 176.232 176.600 0.076 0.000 1.002 30 E CA -0.254 56.190 56.400 0.074 0.000 0.841 30 E CB 2.043 31.777 29.700 0.057 0.000 1.109 30 E HN 1.061 nan 8.360 nan 0.000 0.394 31 T N -1.479 113.119 114.554 0.073 0.000 2.841 31 T HA 0.315 4.685 4.350 0.033 0.000 0.296 31 T C -2.411 172.278 174.700 -0.019 0.000 1.166 31 T CA -1.764 60.375 62.100 0.066 0.000 1.007 31 T CB 1.353 70.313 68.868 0.153 0.000 1.253 31 T HN 0.034 nan 8.240 nan 0.000 0.511 32 P HA 0.076 nan 4.420 nan 0.000 0.229 32 P C -0.244 176.706 177.300 -0.584 0.000 1.150 32 P CA 0.908 63.737 63.100 -0.452 0.000 0.765 32 P CB -0.350 30.926 31.700 -0.708 0.000 0.783 33 Y N -1.698 118.608 120.300 0.010 0.000 2.698 33 Y HA 0.543 5.112 4.550 0.033 0.000 0.261 33 Y C 1.369 177.276 175.900 0.012 0.000 1.104 33 Y CA -0.225 57.864 58.100 -0.018 0.000 1.145 33 Y CB 0.360 38.790 38.460 -0.050 0.000 1.191 33 Y HN -0.036 nan 8.280 nan 0.000 0.564 34 G N 0.847 109.730 108.800 0.138 0.000 2.500 34 G HA2 -0.023 3.956 3.960 0.033 0.000 0.209 34 G HA3 -0.023 3.956 3.960 0.033 0.000 0.209 34 G C -0.613 174.379 174.900 0.154 0.000 1.283 34 G CA -0.552 44.647 45.100 0.166 0.000 0.960 34 G HN 0.614 nan 8.290 nan 0.000 0.528 35 S N -1.720 114.079 115.700 0.165 0.000 2.638 35 S HA 0.822 5.311 4.470 0.033 0.000 0.298 35 S C -0.445 174.235 174.600 0.134 0.000 1.111 35 S CA 0.174 58.451 58.200 0.128 0.000 1.027 35 S CB 2.006 65.260 63.200 0.089 0.000 1.064 35 S HN 2.252 nan 8.310 nan 0.000 0.525 36 V N 1.568 121.559 119.914 0.127 0.000 2.735 36 V HA 0.692 4.831 4.120 0.033 0.000 0.310 36 V C -0.591 175.592 176.094 0.148 0.000 1.061 36 V CA -0.170 62.216 62.300 0.143 0.000 0.913 36 V CB 2.170 34.089 31.823 0.160 0.000 1.005 36 V HN 1.131 nan 8.190 nan 0.000 0.428 37 T N 7.297 121.912 114.554 0.101 0.000 2.859 37 T HA 0.818 5.187 4.350 0.033 0.000 0.281 37 T C -0.973 173.781 174.700 0.089 0.000 1.005 37 T CA -0.021 62.063 62.100 -0.026 0.000 1.025 37 T CB 0.877 69.720 68.868 -0.041 0.000 0.977 37 T HN 0.695 nan 8.240 nan 0.000 0.458 38 F N -0.826 119.077 119.950 -0.078 0.000 2.686 38 F HA 0.774 5.321 4.527 0.032 0.000 0.311 38 F C -0.677 175.058 175.800 -0.108 0.000 1.128 38 F CA -1.077 56.862 58.000 -0.101 0.000 0.946 38 F CB 1.203 40.118 39.000 -0.142 0.000 1.336 38 F HN 0.299 nan 8.300 nan 0.000 0.457 39 T N 1.709 116.302 114.554 0.066 0.000 2.881 39 T HA 0.624 4.993 4.350 0.033 0.000 0.290 39 T C -1.270 173.401 174.700 -0.048 0.000 1.000 39 T CA -0.618 61.453 62.100 -0.048 0.000 0.978 39 T CB 1.910 70.761 68.868 -0.029 0.000 0.997 39 T HN 0.597 nan 8.240 nan 0.000 0.443 40 V N 4.197 124.018 119.914 -0.155 0.000 2.435 40 V HA 0.540 4.679 4.120 0.033 0.000 0.290 40 V C -1.235 174.759 176.094 -0.166 0.000 1.030 40 V CA -0.674 61.565 62.300 -0.102 0.000 0.881 40 V CB 0.905 32.663 31.823 -0.110 0.000 0.983 40 V HN 0.801 nan 8.190 nan 0.000 0.445 41 Y N 2.039 122.301 120.300 -0.064 0.000 2.425 41 Y HA 0.794 5.365 4.550 0.035 0.000 0.344 41 Y C 0.600 176.518 175.900 0.030 0.000 0.969 41 Y CA 0.155 58.258 58.100 0.006 0.000 1.052 41 Y CB 2.266 40.749 38.460 0.039 0.000 1.215 41 Y HN 0.980 nan 8.280 nan 0.000 0.451 42 G N 0.861 109.784 108.800 0.205 0.000 2.619 42 G HA2 0.143 4.122 3.960 0.033 0.000 0.686 42 G HA3 0.143 4.122 3.960 0.033 0.000 0.686 42 G C -0.552 174.408 174.900 0.100 0.000 1.256 42 G CA -0.626 44.564 45.100 0.151 0.000 0.826 42 G HN 0.944 nan 8.290 nan 0.000 0.619 43 T N -0.304 114.296 114.554 0.076 0.000 2.944 43 T HA 0.844 5.214 4.350 0.033 0.000 0.284 43 T C -2.044 172.686 174.700 0.049 0.000 1.010 43 T CA -1.002 61.136 62.100 0.063 0.000 1.025 43 T CB 2.070 70.966 68.868 0.047 0.000 1.079 43 T HN 0.559 nan 8.240 nan 0.000 0.516 44 P HA 0.398 nan 4.420 nan 0.000 0.275 44 P C -1.035 176.244 177.300 -0.035 0.000 1.266 44 P CA -0.662 62.449 63.100 0.018 0.000 0.793 44 P CB 0.340 32.080 31.700 0.067 0.000 1.074 45 K N 0.951 121.293 120.400 -0.096 0.000 2.616 45 K HA 0.266 4.606 4.320 0.033 0.000 0.241 45 K C -2.343 174.185 176.600 -0.121 0.000 0.961 45 K CA -1.633 54.582 56.287 -0.119 0.000 0.942 45 K CB 1.542 33.923 32.500 -0.197 0.000 1.153 45 K HN 0.172 nan 8.250 nan 0.000 0.452 46 P HA -0.155 nan 4.420 nan 0.000 0.225 46 P C 0.670 177.941 177.300 -0.048 0.000 1.148 46 P CA 1.046 64.122 63.100 -0.040 0.000 0.779 46 P CB 0.349 32.047 31.700 -0.003 0.000 0.780 47 K N -0.528 119.833 120.400 -0.065 0.000 2.576 47 K HA 0.211 4.550 4.320 0.033 0.000 0.209 47 K C -0.125 176.439 176.600 -0.061 0.000 1.049 47 K CA -0.135 56.127 56.287 -0.040 0.000 1.140 47 K CB 0.055 32.543 32.500 -0.019 0.000 0.871 47 K HN -0.051 nan 8.250 nan 0.000 0.479 48 R N 1.385 121.810 120.500 -0.125 0.000 2.725 48 R HA 0.490 4.850 4.340 0.033 0.000 0.277 48 R C -2.710 173.537 176.300 -0.087 0.000 0.987 48 R CA -1.973 54.017 56.100 -0.184 0.000 0.901 48 R CB 1.451 31.500 30.300 -0.418 0.000 1.207 48 R HN 0.104 nan 8.270 nan 0.000 0.463 49 P HA 0.107 nan 4.420 nan 0.000 0.271 49 P C -0.700 176.584 177.300 -0.027 0.000 1.244 49 P CA -0.310 62.797 63.100 0.011 0.000 0.793 49 P CB 0.534 32.285 31.700 0.086 0.000 0.984 50 A N 1.208 123.949 122.820 -0.131 0.000 2.310 50 A HA 0.494 4.834 4.320 0.033 0.000 0.299 50 A C 0.337 177.887 177.584 -0.057 0.000 1.147 50 A CA -0.857 51.083 52.037 -0.161 0.000 0.818 50 A CB -0.165 18.631 19.000 -0.340 0.000 1.096 50 A HN 0.447 nan 8.150 nan 0.000 0.495 51 I N 2.524 123.055 120.570 -0.065 0.000 2.322 51 I HA 0.190 4.379 4.170 0.033 0.000 0.292 51 I C -0.232 175.802 176.117 -0.138 0.000 1.060 51 I CA 0.194 61.453 61.300 -0.069 0.000 1.309 51 I CB 0.525 38.508 38.000 -0.029 0.000 1.415 51 I HN 0.546 nan 8.210 nan 0.000 0.492 52 L N 7.955 129.119 121.223 -0.099 0.000 2.287 52 L HA 0.515 4.875 4.340 0.033 0.000 0.287 52 L C 0.277 177.077 176.870 -0.117 0.000 1.022 52 L CA -0.182 54.580 54.840 -0.129 0.000 0.814 52 L CB 1.422 43.432 42.059 -0.081 0.000 1.217 52 L HN 0.670 nan 8.230 nan 0.000 0.420 53 T N 1.075 115.528 114.554 -0.167 0.000 2.925 53 T HA 0.489 4.858 4.350 0.033 0.000 0.285 53 T C -0.999 173.757 174.700 0.095 0.000 1.021 53 T CA -0.517 61.449 62.100 -0.223 0.000 1.042 53 T CB 1.621 70.011 68.868 -0.796 0.000 1.037 53 T HN 0.470 nan 8.240 nan 0.000 0.481 54 Y N 2.907 123.306 120.300 0.164 0.000 2.421 54 Y HA 0.387 4.956 4.550 0.031 0.000 0.339 54 Y C 0.154 176.369 175.900 0.525 0.000 0.996 54 Y CA -1.067 57.213 58.100 0.301 0.000 1.046 54 Y CB 1.475 40.026 38.460 0.152 0.000 1.226 54 Y HN 0.978 nan 8.280 nan 0.000 0.445 55 H N 1.668 121.130 119.070 0.653 0.000 2.499 55 H HA 0.392 4.966 4.556 0.032 0.000 0.352 55 H C -0.886 174.681 175.328 0.398 0.000 1.237 55 H CA -0.758 55.551 56.048 0.436 0.000 1.343 55 H CB 1.319 31.235 29.762 0.257 0.000 1.578 55 H HN 0.545 nan 8.280 nan 0.000 0.577 56 D N 0.091 120.637 120.400 0.243 0.000 2.377 56 D HA 0.106 4.766 4.640 0.033 0.000 0.245 56 D C -0.047 176.395 176.300 0.238 0.000 1.196 56 D CA -0.540 53.542 54.000 0.135 0.000 0.962 56 D CB 1.400 42.185 40.800 -0.025 0.000 1.127 56 D HN 0.298 nan 8.370 nan 0.000 0.471 57 V N 1.366 121.225 119.914 -0.092 0.000 2.540 57 V HA 0.364 4.503 4.120 0.033 0.000 0.297 57 V C 1.587 177.719 176.094 0.063 0.000 1.024 57 V CA 1.317 63.509 62.300 -0.179 0.000 1.105 57 V CB 0.466 32.045 31.823 -0.405 0.000 0.938 57 V HN 0.922 nan 8.190 nan 0.000 0.482 58 G N 3.736 112.642 108.800 0.176 0.000 2.213 58 G HA2 -0.175 3.804 3.960 0.033 0.000 0.226 58 G HA3 -0.175 3.804 3.960 0.033 0.000 0.226 58 G C -0.089 174.882 174.900 0.119 0.000 0.992 58 G CA 0.114 45.275 45.100 0.101 0.000 0.632 58 G HN 0.534 nan 8.290 nan 0.000 0.511 59 L N 0.220 121.553 121.223 0.184 0.000 2.267 59 L HA 0.762 5.122 4.340 0.033 0.000 0.264 59 L C 0.220 176.989 176.870 -0.169 0.000 1.021 59 L CA -0.955 53.924 54.840 0.065 0.000 0.861 59 L CB 1.558 43.665 42.059 0.080 0.000 1.443 59 L HN 0.388 nan 8.230 nan 0.000 0.475 60 N N -1.980 116.490 118.700 -0.383 0.000 3.157 60 N HA 0.119 4.879 4.740 0.033 0.000 0.291 60 N C 0.309 175.595 175.510 -0.374 0.000 1.515 60 N CA -0.842 51.729 53.050 -0.797 0.000 0.807 60 N CB 0.164 38.432 38.487 -0.366 0.000 1.672 60 N HN 0.612 nan 8.380 nan 0.000 0.592 61 Y N 0.589 120.764 120.300 -0.208 0.000 2.069 61 Y HA -0.292 4.275 4.550 0.030 0.000 0.278 61 Y C 2.257 178.153 175.900 -0.006 0.000 1.175 61 Y CA 2.925 61.046 58.100 0.034 0.000 1.134 61 Y CB -0.309 38.175 38.460 0.039 0.000 0.965 61 Y HN 0.747 nan 8.280 nan 0.000 0.498 62 K N 0.270 120.429 120.400 -0.401 0.000 2.063 62 K HA -0.172 4.168 4.320 0.033 0.000 0.208 62 K C 2.089 178.481 176.600 -0.347 0.000 1.048 62 K CA 2.104 58.111 56.287 -0.466 0.000 0.928 62 K CB -0.488 31.933 32.500 -0.131 0.000 0.713 62 K HN 0.496 nan 8.250 nan 0.000 0.442 63 S N -1.393 114.177 115.700 -0.217 0.000 2.548 63 S HA -0.012 4.477 4.470 0.033 0.000 0.215 63 S C 2.076 176.662 174.600 -0.024 0.000 0.976 63 S CA 0.209 58.361 58.200 -0.080 0.000 0.908 63 S CB -0.177 62.977 63.200 -0.076 0.000 0.781 63 S HN 0.482 nan 8.310 nan 0.000 0.519 64 C N -0.206 118.984 119.300 -0.183 0.000 2.513 64 C HA 0.480 4.959 4.460 0.033 0.000 0.292 64 C C 1.472 176.187 174.990 -0.459 0.000 1.359 64 C CA 0.033 58.857 59.018 -0.325 0.000 1.778 64 C CB -0.860 26.644 27.740 -0.394 0.000 2.180 64 C HN 0.550 nan 8.230 nan 0.000 0.509 65 F N 0.232 120.066 119.950 -0.194 0.000 2.740 65 F HA 0.265 4.813 4.527 0.034 0.000 0.304 65 F C 2.188 177.872 175.800 -0.194 0.000 1.098 65 F CA 0.418 58.358 58.000 -0.100 0.000 1.258 65 F CB -0.652 38.361 39.000 0.023 0.000 1.061 65 F HN 0.198 nan 8.300 nan 0.000 0.598 66 Q N 1.390 120.928 119.800 -0.436 0.000 2.030 66 Q HA -0.163 4.197 4.340 0.033 0.000 0.204 66 Q C -0.836 175.156 176.000 -0.013 0.000 0.986 66 Q CA 2.275 57.887 55.803 -0.319 0.000 0.843 66 Q CB -1.036 27.455 28.738 -0.411 0.000 0.904 66 Q HN 0.144 nan 8.270 nan 0.000 0.420 67 P HA -0.203 nan 4.420 nan 0.000 0.215 67 P C 1.392 178.725 177.300 0.055 0.000 1.157 67 P CA 1.055 64.169 63.100 0.025 0.000 0.874 67 P CB -0.218 31.476 31.700 -0.010 0.000 0.790 68 L N -1.256 119.996 121.223 0.048 0.000 1.971 68 L HA -0.158 4.201 4.340 0.033 0.000 0.215 68 L C 2.178 179.055 176.870 0.013 0.000 1.072 68 L CA 1.989 56.828 54.840 -0.001 0.000 0.758 68 L CB -1.525 40.539 42.059 0.010 0.000 0.889 68 L HN -0.168 nan 8.230 nan 0.000 0.433 69 F N -0.526 119.460 119.950 0.060 0.000 2.494 69 F HA -0.116 4.435 4.527 0.040 0.000 0.298 69 F C 2.385 178.227 175.800 0.070 0.000 1.106 69 F CA 1.057 59.092 58.000 0.059 0.000 1.452 69 F CB -0.435 38.581 39.000 0.028 0.000 1.085 69 F HN 0.319 nan 8.300 nan 0.000 0.569 70 Q N -1.416 118.509 119.800 0.209 0.000 2.319 70 Q HA 0.042 4.402 4.340 0.033 0.000 0.209 70 Q C 0.220 176.329 176.000 0.182 0.000 0.884 70 Q CA -0.382 55.518 55.803 0.162 0.000 0.938 70 Q CB 0.178 28.994 28.738 0.130 0.000 1.098 70 Q HN 0.193 nan 8.270 nan 0.000 0.517 71 F N 2.712 122.666 119.950 0.007 0.000 2.612 71 F HA -0.145 4.398 4.527 0.026 0.000 0.389 71 F C 1.490 177.288 175.800 -0.003 0.000 1.055 71 F CA 0.244 58.238 58.000 -0.009 0.000 1.232 71 F CB 0.658 39.635 39.000 -0.038 0.000 1.044 71 F HN 0.105 nan 8.300 nan 0.000 0.560 72 E N 2.480 122.416 120.200 -0.439 0.000 2.085 72 E HA -0.249 4.120 4.350 0.033 0.000 0.194 72 E C 1.354 177.760 176.600 -0.324 0.000 0.994 72 E CA 2.122 58.324 56.400 -0.330 0.000 0.801 72 E CB -0.109 29.396 29.700 -0.325 0.000 0.743 72 E HN 0.729 nan 8.360 nan 0.000 0.453 73 D N 0.005 120.060 120.400 -0.575 0.000 2.182 73 D HA -0.177 4.483 4.640 0.033 0.000 0.201 73 D C 1.818 178.093 176.300 -0.041 0.000 0.986 73 D CA 1.361 55.212 54.000 -0.249 0.000 0.847 73 D CB -0.208 40.473 40.800 -0.199 0.000 0.942 73 D HN 0.335 nan 8.370 nan 0.000 0.467 74 M N 0.241 119.860 119.600 0.032 0.000 2.287 74 M HA -0.024 4.476 4.480 0.033 0.000 0.266 74 M C 1.770 178.099 176.300 0.049 0.000 1.079 74 M CA 1.030 56.367 55.300 0.061 0.000 1.146 74 M CB -0.054 32.560 32.600 0.024 0.000 1.374 74 M HN -0.296 nan 8.290 nan 0.000 0.435 75 Q N 0.703 120.528 119.800 0.041 0.000 2.045 75 Q HA -0.266 4.094 4.340 0.033 0.000 0.206 75 Q C 2.067 178.108 176.000 0.067 0.000 0.991 75 Q CA 2.349 58.191 55.803 0.066 0.000 0.851 75 Q CB -0.593 28.168 28.738 0.039 0.000 0.911 75 Q HN 0.714 nan 8.270 nan 0.000 0.418 76 E N -0.057 120.160 120.200 0.028 0.000 2.065 76 E HA -0.186 4.184 4.350 0.033 0.000 0.201 76 E C 2.052 178.693 176.600 0.068 0.000 1.016 76 E CA 1.529 57.946 56.400 0.028 0.000 0.818 76 E CB -0.196 29.501 29.700 -0.005 0.000 0.749 76 E HN 0.341 nan 8.360 nan 0.000 0.453 77 I N 0.606 121.228 120.570 0.087 0.000 2.315 77 I HA -0.200 3.989 4.170 0.033 0.000 0.248 77 I C 2.161 178.426 176.117 0.247 0.000 1.117 77 I CA 0.896 62.276 61.300 0.133 0.000 1.404 77 I CB -0.196 37.875 38.000 0.120 0.000 1.071 77 I HN 0.283 nan 8.210 nan 0.000 0.419 78 I N -2.328 118.396 120.570 0.256 0.000 3.684 78 I HA -0.005 4.185 4.170 0.033 0.000 0.304 78 I C 2.102 178.428 176.117 0.348 0.000 1.278 78 I CA 0.279 61.814 61.300 0.392 0.000 1.272 78 I CB -0.340 37.851 38.000 0.319 0.000 1.029 78 I HN 0.069 nan 8.210 nan 0.000 0.458 79 Q N 2.494 122.418 119.800 0.207 0.000 2.290 79 Q HA -0.239 4.121 4.340 0.033 0.000 0.211 79 Q C 1.318 177.363 176.000 0.075 0.000 0.991 79 Q CA 1.946 57.824 55.803 0.125 0.000 0.893 79 Q CB -0.607 28.173 28.738 0.071 0.000 0.913 79 Q HN 0.663 nan 8.270 nan 0.000 0.428 80 N N -1.483 117.237 118.700 0.033 0.000 2.314 80 N HA 0.191 4.951 4.740 0.033 0.000 0.200 80 N C -1.160 174.045 175.510 -0.508 0.000 1.135 80 N CA -0.123 52.776 53.050 -0.252 0.000 0.835 80 N CB 0.386 38.627 38.487 -0.410 0.000 0.989 80 N HN 0.019 nan 8.380 nan 0.000 0.478 81 F N -0.859 119.063 119.950 -0.046 0.000 2.613 81 F HA 0.435 4.949 4.527 -0.021 0.000 0.314 81 F C -0.051 175.716 175.800 -0.056 0.000 1.075 81 F CA -1.282 56.668 58.000 -0.084 0.000 0.945 81 F CB 0.993 39.959 39.000 -0.057 0.000 1.310 81 F HN -0.363 nan 8.300 nan 0.000 0.467 82 V N 1.573 121.529 119.914 0.071 0.000 2.732 82 V HA 0.577 4.717 4.120 0.033 0.000 0.297 82 V C -0.425 175.678 176.094 0.014 0.000 1.060 82 V CA -0.766 61.546 62.300 0.020 0.000 1.038 82 V CB 1.113 32.856 31.823 -0.134 0.000 1.003 82 V HN 0.591 nan 8.190 nan 0.000 0.481 83 R N 2.175 122.673 120.500 -0.003 0.000 2.494 83 R HA 0.711 5.071 4.340 0.033 0.000 0.305 83 R C -1.275 174.838 176.300 -0.311 0.000 0.959 83 R CA -0.526 55.440 56.100 -0.222 0.000 0.864 83 R CB 1.968 32.050 30.300 -0.363 0.000 1.159 83 R HN 0.546 nan 8.270 nan 0.000 0.446 84 V N 4.230 123.914 119.914 -0.383 0.000 2.326 84 V HA 0.293 4.433 4.120 0.033 0.000 0.281 84 V C -0.529 175.312 176.094 -0.423 0.000 1.015 84 V CA -0.869 61.260 62.300 -0.284 0.000 0.823 84 V CB 1.036 32.794 31.823 -0.107 0.000 1.009 84 V HN 0.680 nan 8.190 nan 0.000 0.436 85 H N 3.652 122.603 119.070 -0.198 0.000 2.690 85 H HA 0.447 5.021 4.556 0.030 0.000 0.289 85 H C -0.226 175.032 175.328 -0.117 0.000 1.089 85 H CA -0.298 55.560 56.048 -0.317 0.000 1.299 85 H CB 1.708 30.974 29.762 -0.826 0.000 1.405 85 H HN 0.382 nan 8.280 nan 0.000 0.463 86 V N 4.050 123.981 119.914 0.028 0.000 2.567 86 V HA 0.090 4.230 4.120 0.033 0.000 0.289 86 V C 0.532 176.614 176.094 -0.021 0.000 1.049 86 V CA -0.551 61.726 62.300 -0.038 0.000 0.969 86 V CB 1.688 33.366 31.823 -0.242 0.000 0.995 86 V HN 0.668 nan 8.190 nan 0.000 0.471 87 D N 2.884 123.297 120.400 0.022 0.000 2.308 87 D HA 0.529 5.189 4.640 0.033 0.000 0.242 87 D C 0.171 176.500 176.300 0.049 0.000 1.059 87 D CA -0.047 54.022 54.000 0.116 0.000 0.830 87 D CB 2.078 42.926 40.800 0.080 0.000 1.161 87 D HN 0.722 nan 8.370 nan 0.000 0.494 88 A N 3.789 126.692 122.820 0.137 0.000 2.507 88 A HA 0.265 4.604 4.320 0.033 0.000 0.235 88 A C -2.156 175.508 177.584 0.133 0.000 1.070 88 A CA -0.661 51.370 52.037 -0.010 0.000 0.768 88 A CB -0.376 18.487 19.000 -0.229 0.000 1.011 88 A HN 0.304 nan 8.150 nan 0.000 0.502 89 P HA 0.186 nan 4.420 nan 0.000 0.263 89 P C 1.051 178.593 177.300 0.402 0.000 1.175 89 P CA 1.970 65.227 63.100 0.261 0.000 0.761 89 P CB 0.420 32.258 31.700 0.229 0.000 0.794 90 G N 2.604 111.515 108.800 0.184 0.000 2.205 90 G HA2 -0.288 3.692 3.960 0.033 0.000 0.261 90 G HA3 -0.288 3.692 3.960 0.033 0.000 0.261 90 G C 0.712 175.629 174.900 0.029 0.000 0.980 90 G CA 0.236 45.329 45.100 -0.012 0.000 0.632 90 G HN 0.443 nan 8.290 nan 0.000 0.533 91 M N 1.050 120.706 119.600 0.094 0.000 2.367 91 M HA 0.219 4.719 4.480 0.033 0.000 0.256 91 M C 1.160 177.464 176.300 0.006 0.000 1.091 91 M CA 0.427 55.775 55.300 0.080 0.000 1.049 91 M CB -0.459 32.251 32.600 0.185 0.000 1.406 91 M HN 0.556 nan 8.290 nan 0.000 0.498 92 E N 1.777 121.979 120.200 0.003 0.000 2.422 92 E HA -0.008 4.361 4.350 0.033 0.000 0.260 92 E C -0.421 176.164 176.600 -0.025 0.000 1.108 92 E CA 0.138 56.533 56.400 -0.009 0.000 0.943 92 E CB 0.624 30.320 29.700 -0.007 0.000 0.961 92 E HN 0.104 nan 8.360 nan 0.000 0.443 93 E N 0.697 120.888 120.200 -0.015 0.000 2.652 93 E HA 0.063 4.432 4.350 0.033 0.000 0.255 93 E C 0.899 177.479 176.600 -0.033 0.000 0.952 93 E CA 1.418 57.805 56.400 -0.022 0.000 0.947 93 E CB -0.053 29.643 29.700 -0.007 0.000 0.912 93 E HN 0.801 nan 8.360 nan 0.000 0.489 94 G N 2.324 111.100 108.800 -0.041 0.000 2.160 94 G HA2 -0.287 3.693 3.960 0.033 0.000 0.251 94 G HA3 -0.287 3.693 3.960 0.033 0.000 0.251 94 G C 0.473 175.332 174.900 -0.069 0.000 1.008 94 G CA 0.211 45.281 45.100 -0.049 0.000 0.724 94 G HN 0.792 nan 8.290 nan 0.000 0.514 95 A N 0.734 123.504 122.820 -0.084 0.000 2.462 95 A HA 0.630 4.970 4.320 0.033 0.000 0.243 95 A C -0.723 176.758 177.584 -0.171 0.000 1.076 95 A CA -0.411 51.547 52.037 -0.132 0.000 0.773 95 A CB 0.211 19.120 19.000 -0.152 0.000 1.010 95 A HN 0.371 nan 8.150 nan 0.000 0.493 96 P HA 0.144 nan 4.420 nan 0.000 0.268 96 P C -0.403 176.683 177.300 -0.358 0.000 1.204 96 P CA -0.094 62.871 63.100 -0.224 0.000 0.768 96 P CB 0.453 32.038 31.700 -0.192 0.000 0.842 97 V N 4.894 124.667 119.914 -0.236 0.000 2.485 97 V HA -0.045 4.095 4.120 0.033 0.000 0.287 97 V C 0.864 176.831 176.094 -0.212 0.000 1.022 97 V CA 0.186 62.359 62.300 -0.211 0.000 1.067 97 V CB -1.299 30.478 31.823 -0.078 0.000 0.967 97 V HN 0.329 nan 8.190 nan 0.000 0.479 98 F N 7.440 127.317 119.950 -0.121 0.000 2.628 98 F HA 0.173 4.719 4.527 0.032 0.000 0.362 98 F C -1.017 174.758 175.800 -0.042 0.000 1.148 98 F CA -1.763 56.108 58.000 -0.216 0.000 1.352 98 F CB -0.469 38.268 39.000 -0.438 0.000 1.081 98 F HN 0.368 nan 8.300 nan 0.000 0.605 99 P HA 0.019 nan 4.420 nan 0.000 0.269 99 P C -0.341 177.101 177.300 0.236 0.000 1.215 99 P CA -0.431 62.795 63.100 0.209 0.000 0.780 99 P CB 0.653 32.482 31.700 0.215 0.000 0.898 100 L N 1.629 122.951 121.223 0.164 0.000 2.593 100 L HA 0.107 4.466 4.340 0.033 0.000 0.287 100 L C 1.667 178.629 176.870 0.153 0.000 1.243 100 L CA 2.185 57.111 54.840 0.144 0.000 0.890 100 L CB -0.845 41.274 42.059 0.100 0.000 1.134 100 L HN 0.862 nan 8.230 nan 0.000 0.502 101 G N 2.136 111.021 108.800 0.142 0.000 2.168 101 G HA2 -0.383 3.597 3.960 0.033 0.000 0.263 101 G HA3 -0.383 3.597 3.960 0.033 0.000 0.263 101 G C 0.197 175.167 174.900 0.117 0.000 0.977 101 G CA 0.305 45.470 45.100 0.109 0.000 0.659 101 G HN 0.720 nan 8.290 nan 0.000 0.533 102 Y N 0.567 120.905 120.300 0.064 0.000 2.757 102 Y HA 0.320 4.890 4.550 0.032 0.000 0.344 102 Y C 0.841 176.741 175.900 0.001 0.000 1.263 102 Y CA 1.069 59.182 58.100 0.021 0.000 1.493 102 Y CB 0.632 39.105 38.460 0.021 0.000 1.342 102 Y HN 0.319 nan 8.280 nan 0.000 0.627 103 Q N 5.247 124.516 119.800 -0.886 0.000 2.700 103 Q HA 0.216 4.575 4.340 0.033 0.000 0.249 103 Q C -1.880 173.869 176.000 -0.418 0.000 1.033 103 Q CA -0.538 54.994 55.803 -0.452 0.000 0.804 103 Q CB -0.162 28.320 28.738 -0.427 0.000 1.164 103 Q HN 0.660 nan 8.270 nan 0.000 0.500 104 Y N 3.339 123.534 120.300 -0.175 0.000 2.702 104 Y HA 0.172 4.741 4.550 0.032 0.000 0.336 104 Y C -1.828 174.053 175.900 -0.032 0.000 1.235 104 Y CA -1.196 56.896 58.100 -0.014 0.000 1.492 104 Y CB 0.540 39.080 38.460 0.133 0.000 1.308 104 Y HN 0.531 nan 8.280 nan 0.000 0.589 105 P HA 0.023 nan 4.420 nan 0.000 0.267 105 P C -0.871 176.391 177.300 -0.064 0.000 1.200 105 P CA -0.098 62.852 63.100 -0.250 0.000 0.772 105 P CB 0.463 31.926 31.700 -0.395 0.000 0.855 106 S N 1.825 117.477 115.700 -0.079 0.000 2.624 106 S HA 0.181 4.671 4.470 0.033 0.000 0.263 106 S C 1.524 176.117 174.600 -0.012 0.000 1.287 106 S CA -0.701 57.492 58.200 -0.013 0.000 0.990 106 S CB 0.053 63.225 63.200 -0.046 0.000 0.950 106 S HN 0.326 nan 8.310 nan 0.000 0.561 107 L N 0.287 121.518 121.223 0.014 0.000 2.043 107 L HA -0.169 4.191 4.340 0.033 0.000 0.212 107 L C 2.175 179.079 176.870 0.057 0.000 1.075 107 L CA 1.658 56.526 54.840 0.048 0.000 0.752 107 L CB -0.873 41.141 42.059 -0.075 0.000 0.891 107 L HN 0.664 nan 8.230 nan 0.000 0.432 108 D N -0.123 120.300 120.400 0.038 0.000 2.104 108 D HA -0.207 4.453 4.640 0.033 0.000 0.194 108 D C 2.339 178.590 176.300 -0.082 0.000 0.994 108 D CA 1.257 55.269 54.000 0.021 0.000 0.830 108 D CB -0.145 40.661 40.800 0.011 0.000 0.959 108 D HN 0.409 nan 8.370 nan 0.000 0.452 109 Q N -0.217 119.446 119.800 -0.228 0.000 2.119 109 Q HA -0.020 4.340 4.340 0.033 0.000 0.201 109 Q C 2.498 178.276 176.000 -0.369 0.000 0.972 109 Q CA 0.528 56.002 55.803 -0.549 0.000 0.847 109 Q CB -0.048 28.100 28.738 -0.983 0.000 0.903 109 Q HN 0.298 nan 8.270 nan 0.000 0.433 110 L N 0.269 121.380 121.223 -0.186 0.000 2.079 110 L HA -0.217 4.143 4.340 0.033 0.000 0.210 110 L C 2.485 179.354 176.870 -0.002 0.000 1.081 110 L CA 1.114 55.920 54.840 -0.057 0.000 0.752 110 L CB -0.612 41.446 42.059 -0.002 0.000 0.896 110 L HN 0.216 nan 8.230 nan 0.000 0.433 111 A N -0.615 122.210 122.820 0.008 0.000 1.969 111 A HA -0.200 4.139 4.320 0.033 0.000 0.218 111 A C 1.879 179.585 177.584 0.205 0.000 1.169 111 A CA 1.681 53.782 52.037 0.106 0.000 0.635 111 A CB -0.416 18.669 19.000 0.141 0.000 0.810 111 A HN 0.324 nan 8.150 nan 0.000 0.445 112 D N -0.424 120.055 120.400 0.131 0.000 2.350 112 D HA -0.034 4.626 4.640 0.033 0.000 0.216 112 D C 1.642 178.069 176.300 0.211 0.000 0.968 112 D CA 0.794 54.913 54.000 0.198 0.000 0.894 112 D CB -0.159 40.738 40.800 0.162 0.000 0.909 112 D HN 0.535 nan 8.370 nan 0.000 0.520 113 M N -0.536 119.158 119.600 0.157 0.000 2.556 113 M HA 0.114 4.614 4.480 0.033 0.000 0.245 113 M C 1.811 178.158 176.300 0.079 0.000 1.128 113 M CA 0.239 55.630 55.300 0.152 0.000 1.069 113 M CB 0.539 33.227 32.600 0.146 0.000 1.469 113 M HN -0.021 nan 8.290 nan 0.000 0.494 114 I N 0.857 121.459 120.570 0.053 0.000 2.286 114 I HA -0.115 4.075 4.170 0.033 0.000 0.245 114 I C -0.517 175.542 176.117 -0.097 0.000 1.104 114 I CA 1.139 62.371 61.300 -0.114 0.000 1.397 114 I CB -1.870 35.895 38.000 -0.391 0.000 1.072 114 I HN 0.112 nan 8.210 nan 0.000 0.417 115 P HA -0.163 nan 4.420 nan 0.000 0.216 115 P C 1.825 179.116 177.300 -0.015 0.000 1.154 115 P CA 1.585 64.679 63.100 -0.010 0.000 0.865 115 P CB -0.232 31.451 31.700 -0.028 0.000 0.789 116 C N -1.304 118.006 119.300 0.016 0.000 2.391 116 C HA -0.112 4.368 4.460 0.033 0.000 0.276 116 C C 2.785 177.769 174.990 -0.009 0.000 1.217 116 C CA 0.818 59.854 59.018 0.031 0.000 1.766 116 C CB -1.744 26.035 27.740 0.065 0.000 2.046 116 C HN 0.124 nan 8.230 nan 0.000 0.475 117 V N 0.639 120.466 119.914 -0.145 0.000 2.307 117 V HA -0.187 3.952 4.120 0.033 0.000 0.245 117 V C 2.408 178.334 176.094 -0.280 0.000 1.045 117 V CA 1.787 63.840 62.300 -0.412 0.000 1.024 117 V CB -0.644 30.738 31.823 -0.735 0.000 0.651 117 V HN 0.538 nan 8.190 nan 0.000 0.449 118 L N -0.618 120.490 121.223 -0.192 0.000 2.017 118 L HA -0.271 4.088 4.340 0.033 0.000 0.208 118 L C 2.710 179.541 176.870 -0.066 0.000 1.073 118 L CA 1.821 56.598 54.840 -0.105 0.000 0.745 118 L CB -0.651 41.391 42.059 -0.028 0.000 0.894 118 L HN 0.356 nan 8.230 nan 0.000 0.432 119 Q N -0.920 118.867 119.800 -0.021 0.000 2.077 119 Q HA -0.296 4.063 4.340 0.033 0.000 0.206 119 Q C 2.090 178.104 176.000 0.023 0.000 0.989 119 Q CA 2.401 58.208 55.803 0.008 0.000 0.853 119 Q CB -0.403 28.351 28.738 0.026 0.000 0.907 119 Q HN 0.517 nan 8.270 nan 0.000 0.418 120 Y N 0.189 120.452 120.300 -0.062 0.000 2.256 120 Y HA -0.175 4.394 4.550 0.032 0.000 0.288 120 Y C 1.396 177.243 175.900 -0.087 0.000 1.155 120 Y CA 1.160 59.249 58.100 -0.019 0.000 1.203 120 Y CB 0.152 38.661 38.460 0.082 0.000 0.980 120 Y HN 0.046 nan 8.280 nan 0.000 0.530 121 L N 0.235 121.422 121.223 -0.061 0.000 2.529 121 L HA -0.003 4.357 4.340 0.033 0.000 0.223 121 L C 0.715 177.295 176.870 -0.484 0.000 1.113 121 L CA 0.380 54.977 54.840 -0.405 0.000 0.861 121 L CB -0.210 41.312 42.059 -0.895 0.000 1.012 121 L HN 0.238 nan 8.230 nan 0.000 0.461 122 N N -0.280 118.279 118.700 -0.235 0.000 2.741 122 N HA -0.202 4.558 4.740 0.033 0.000 0.250 122 N C -0.500 175.090 175.510 0.134 0.000 1.115 122 N CA 0.703 53.713 53.050 -0.065 0.000 0.724 122 N CB -0.832 37.640 38.487 -0.024 0.000 1.090 122 N HN 0.064 nan 8.380 nan 0.000 0.558 123 F N 0.273 120.226 119.950 0.004 0.000 2.382 123 F HA 0.271 4.822 4.527 0.040 0.000 0.331 123 F C 1.992 177.800 175.800 0.013 0.000 1.121 123 F CA -0.852 57.151 58.000 0.005 0.000 1.183 123 F CB 1.103 40.096 39.000 -0.011 0.000 1.207 123 F HN 0.003 nan 8.300 nan 0.000 0.555 124 S N -1.736 114.096 115.700 0.221 0.000 2.559 124 S HA 0.205 4.695 4.470 0.033 0.000 0.226 124 S C 0.190 174.867 174.600 0.129 0.000 1.030 124 S CA 0.227 58.511 58.200 0.141 0.000 0.956 124 S CB -0.171 63.091 63.200 0.105 0.000 0.900 124 S HN 0.677 nan 8.310 nan 0.000 0.510 125 T N 0.904 115.529 114.554 0.118 0.000 2.933 125 T HA 0.764 5.134 4.350 0.033 0.000 0.305 125 T C -0.689 174.066 174.700 0.092 0.000 1.092 125 T CA -0.940 61.228 62.100 0.114 0.000 1.008 125 T CB 1.709 70.636 68.868 0.099 0.000 1.102 125 T HN 0.556 nan 8.240 nan 0.000 0.469 126 I N -1.036 119.605 120.570 0.119 0.000 2.892 126 I HA 0.793 4.983 4.170 0.033 0.000 0.306 126 I C -1.388 174.799 176.117 0.117 0.000 1.078 126 I CA -1.943 59.411 61.300 0.090 0.000 1.032 126 I CB 2.021 40.067 38.000 0.078 0.000 1.229 126 I HN 0.647 nan 8.210 nan 0.000 0.435 127 I N 2.929 123.556 120.570 0.096 0.000 2.355 127 I HA 0.503 4.693 4.170 0.033 0.000 0.288 127 I C 0.528 176.729 176.117 0.140 0.000 0.999 127 I CA -0.331 61.062 61.300 0.155 0.000 1.163 127 I CB 1.647 39.745 38.000 0.162 0.000 1.316 127 I HN 0.815 nan 8.210 nan 0.000 0.454 128 G N 5.631 114.529 108.800 0.163 0.000 2.356 128 G HA2 0.548 4.528 3.960 0.033 0.000 0.298 128 G HA3 0.548 4.528 3.960 0.033 0.000 0.298 128 G C -0.762 174.203 174.900 0.108 0.000 1.145 128 G CA -0.267 44.904 45.100 0.118 0.000 0.850 128 G HN 0.351 nan 8.290 nan 0.000 0.487 129 V N 2.090 122.031 119.914 0.044 0.000 2.376 129 V HA 0.741 4.881 4.120 0.033 0.000 0.287 129 V C 0.668 176.839 176.094 0.127 0.000 1.015 129 V CA -0.294 62.018 62.300 0.020 0.000 0.834 129 V CB 1.124 32.876 31.823 -0.120 0.000 1.001 129 V HN 1.001 nan 8.190 nan 0.000 0.428 130 G N 3.098 112.042 108.800 0.240 0.000 2.600 130 G HA2 0.750 4.730 3.960 0.033 0.000 0.303 130 G HA3 0.750 4.730 3.960 0.033 0.000 0.303 130 G C -1.493 173.615 174.900 0.347 0.000 1.253 130 G CA -0.709 44.620 45.100 0.381 0.000 0.974 130 G HN 0.491 nan 8.290 nan 0.000 0.483 131 V N 0.620 120.702 119.914 0.280 0.000 2.588 131 V HA 0.728 4.867 4.120 0.033 0.000 0.304 131 V C 1.152 177.251 176.094 0.007 0.000 1.042 131 V CA 0.630 62.964 62.300 0.058 0.000 0.877 131 V CB 0.662 32.410 31.823 -0.125 0.000 0.996 131 V HN 1.822 nan 8.190 nan 0.000 0.425 132 G N 4.496 113.246 108.800 -0.084 0.000 2.660 132 G HA2 -0.242 3.737 3.960 0.033 0.000 0.321 132 G HA3 -0.242 3.737 3.960 0.033 0.000 0.321 132 G C 1.292 176.179 174.900 -0.022 0.000 1.246 132 G CA 0.866 45.876 45.100 -0.150 0.000 1.000 132 G HN 1.644 nan 8.290 nan 0.000 0.550 133 A N -0.177 122.562 122.820 -0.135 0.000 1.940 133 A HA 0.176 4.516 4.320 0.033 0.000 0.219 133 A C 2.955 180.642 177.584 0.172 0.000 1.176 133 A CA 2.850 54.904 52.037 0.028 0.000 0.631 133 A CB -1.191 17.722 19.000 -0.146 0.000 0.814 133 A HN 2.129 nan 8.150 nan 0.000 0.446 134 G N -0.780 108.129 108.800 0.181 0.000 2.408 134 G HA2 0.045 4.025 3.960 0.033 0.000 0.217 134 G HA3 0.045 4.025 3.960 0.033 0.000 0.217 134 G C 1.691 176.686 174.900 0.159 0.000 1.150 134 G CA 1.314 46.547 45.100 0.222 0.000 0.776 134 G HN 0.781 nan 8.290 nan 0.000 0.542 135 A N 0.052 122.975 122.820 0.171 0.000 1.873 135 A HA -0.002 4.337 4.320 0.033 0.000 0.215 135 A C 2.195 179.878 177.584 0.165 0.000 1.186 135 A CA 1.632 53.761 52.037 0.154 0.000 0.616 135 A CB -0.704 18.370 19.000 0.123 0.000 0.823 135 A HN 0.428 nan 8.150 nan 0.000 0.442 136 Y N 0.586 120.929 120.300 0.071 0.000 2.128 136 Y HA -0.218 4.351 4.550 0.033 0.000 0.284 136 Y C 1.990 177.905 175.900 0.025 0.000 1.154 136 Y CA 1.725 59.863 58.100 0.063 0.000 1.149 136 Y CB -0.388 38.123 38.460 0.086 0.000 0.976 136 Y HN 0.273 nan 8.280 nan 0.000 0.505 137 I N -0.216 120.504 120.570 0.250 0.000 2.118 137 I HA -0.388 3.801 4.170 0.033 0.000 0.241 137 I C 2.377 178.502 176.117 0.014 0.000 1.070 137 I CA 1.783 63.110 61.300 0.046 0.000 1.327 137 I CB -0.546 37.227 38.000 -0.379 0.000 1.034 137 I HN 0.236 nan 8.210 nan 0.000 0.405 138 L N 0.094 121.328 121.223 0.020 0.000 2.141 138 L HA -0.175 4.185 4.340 0.033 0.000 0.209 138 L C 2.708 179.676 176.870 0.163 0.000 1.094 138 L CA 1.078 55.988 54.840 0.117 0.000 0.763 138 L CB -0.647 41.486 42.059 0.123 0.000 0.908 138 L HN 0.266 nan 8.230 nan 0.000 0.437 139 A N 0.272 123.143 122.820 0.084 0.000 1.897 139 A HA -0.204 4.135 4.320 0.033 0.000 0.215 139 A C 2.332 179.921 177.584 0.008 0.000 1.181 139 A CA 1.457 53.541 52.037 0.078 0.000 0.620 139 A CB -0.385 18.664 19.000 0.082 0.000 0.821 139 A HN 0.308 nan 8.150 nan 0.000 0.443 140 R N -1.008 119.424 120.500 -0.114 0.000 2.081 140 R HA -0.201 4.159 4.340 0.033 0.000 0.235 140 R C 1.890 178.193 176.300 0.005 0.000 1.131 140 R CA 2.207 58.243 56.100 -0.106 0.000 0.960 140 R CB -1.236 28.999 30.300 -0.109 0.000 0.856 140 R HN 0.551 nan 8.270 nan 0.000 0.436 141 Y N 0.640 120.946 120.300 0.010 0.000 2.081 141 Y HA -0.261 4.308 4.550 0.031 0.000 0.280 141 Y C 2.147 178.109 175.900 0.102 0.000 1.163 141 Y CA 2.308 60.458 58.100 0.083 0.000 1.135 141 Y CB -0.980 37.529 38.460 0.081 0.000 0.970 141 Y HN 0.202 nan 8.280 nan 0.000 0.498 142 A N 0.479 123.279 122.820 -0.034 0.000 1.927 142 A HA -0.236 4.104 4.320 0.033 0.000 0.220 142 A C 2.352 179.869 177.584 -0.111 0.000 1.185 142 A CA 2.197 54.202 52.037 -0.053 0.000 0.639 142 A CB -1.302 17.746 19.000 0.080 0.000 0.820 142 A HN 0.602 nan 8.150 nan 0.000 0.451 143 L N -1.033 120.143 121.223 -0.079 0.000 2.141 143 L HA -0.189 4.171 4.340 0.033 0.000 0.209 143 L C 2.040 178.797 176.870 -0.188 0.000 1.094 143 L CA 1.673 56.464 54.840 -0.082 0.000 0.763 143 L CB -0.616 41.421 42.059 -0.038 0.000 0.908 143 L HN 0.524 nan 8.230 nan 0.000 0.437 144 N N -1.727 116.784 118.700 -0.315 0.000 2.416 144 N HA -0.035 4.724 4.740 0.033 0.000 0.177 144 N C 0.139 175.135 175.510 -0.856 0.000 1.036 144 N CA 0.419 53.136 53.050 -0.555 0.000 0.901 144 N CB 0.329 38.454 38.487 -0.605 0.000 0.976 144 N HN 0.303 nan 8.380 nan 0.000 0.444 145 H N -1.011 117.864 119.070 -0.326 0.000 2.823 145 H HA 0.142 4.718 4.556 0.032 0.000 0.222 145 H C -2.029 173.178 175.328 -0.202 0.000 1.414 145 H CA -1.098 54.774 56.048 -0.294 0.000 1.289 145 H CB 0.994 30.486 29.762 -0.449 0.000 1.970 145 H HN 0.176 nan 8.280 nan 0.000 0.517 146 P HA -0.119 nan 4.420 nan 0.000 0.220 146 P C 0.731 178.048 177.300 0.028 0.000 1.148 146 P CA 1.165 64.253 63.100 -0.020 0.000 0.803 146 P CB 0.261 31.945 31.700 -0.026 0.000 0.782 147 D N -0.933 119.491 120.400 0.040 0.000 2.355 147 D HA -0.083 4.577 4.640 0.033 0.000 0.218 147 D C 1.453 177.804 176.300 0.086 0.000 1.004 147 D CA 0.975 55.010 54.000 0.058 0.000 0.880 147 D CB -1.268 39.562 40.800 0.050 0.000 0.911 147 D HN 0.221 nan 8.370 nan 0.000 0.528 148 T N -2.477 112.144 114.554 0.112 0.000 3.081 148 T HA 0.158 4.527 4.350 0.033 0.000 0.250 148 T C 0.602 175.418 174.700 0.194 0.000 1.100 148 T CA -0.319 61.877 62.100 0.160 0.000 1.038 148 T CB -0.145 68.852 68.868 0.215 0.000 0.962 148 T HN -0.038 nan 8.240 nan 0.000 0.516 149 V N 2.145 122.159 119.914 0.166 0.000 2.347 149 V HA 0.346 4.485 4.120 0.033 0.000 0.280 149 V C 0.743 176.921 176.094 0.139 0.000 1.021 149 V CA -0.589 61.820 62.300 0.182 0.000 0.847 149 V CB 1.411 33.352 31.823 0.196 0.000 0.990 149 V HN 0.374 nan 8.190 nan 0.000 0.444 150 E N 3.216 123.505 120.200 0.147 0.000 2.318 150 E HA 0.302 4.672 4.350 0.033 0.000 0.193 150 E C 0.885 177.566 176.600 0.136 0.000 0.998 150 E CA 0.601 57.080 56.400 0.132 0.000 0.859 150 E CB 0.862 30.659 29.700 0.161 0.000 0.812 150 E HN 0.851 nan 8.360 nan 0.000 0.492 151 G N 0.395 109.312 108.800 0.195 0.000 2.579 151 G HA2 0.486 4.465 3.960 0.033 0.000 0.292 151 G HA3 0.486 4.465 3.960 0.033 0.000 0.292 151 G C -1.781 173.330 174.900 0.353 0.000 1.484 151 G CA -0.837 44.444 45.100 0.302 0.000 0.813 151 G HN -0.039 nan 8.290 nan 0.000 0.515 152 L N 0.653 122.102 121.223 0.376 0.000 2.385 152 L HA 0.603 4.963 4.340 0.033 0.000 0.273 152 L C -0.383 176.525 176.870 0.063 0.000 0.990 152 L CA -1.222 53.748 54.840 0.216 0.000 0.821 152 L CB 2.412 44.556 42.059 0.143 0.000 1.279 152 L HN 0.310 nan 8.230 nan 0.000 0.412 153 V N 4.999 124.912 119.914 -0.002 0.000 2.333 153 V HA 0.367 4.507 4.120 0.033 0.000 0.274 153 V C -0.065 176.020 176.094 -0.015 0.000 1.028 153 V CA -0.259 61.957 62.300 -0.141 0.000 0.851 153 V CB 1.311 33.061 31.823 -0.122 0.000 1.000 153 V HN 0.477 nan 8.190 nan 0.000 0.456 154 L N 6.911 128.125 121.223 -0.015 0.000 2.318 154 L HA 0.587 4.947 4.340 0.033 0.000 0.277 154 L C -0.528 176.365 176.870 0.039 0.000 1.008 154 L CA -0.256 54.608 54.840 0.041 0.000 0.846 154 L CB 1.389 43.478 42.059 0.049 0.000 1.220 154 L HN 0.462 nan 8.230 nan 0.000 0.423 155 I N 4.061 124.661 120.570 0.050 0.000 2.331 155 I HA 0.267 4.457 4.170 0.033 0.000 0.292 155 I C 0.145 176.253 176.117 -0.015 0.000 0.998 155 I CA -0.324 60.989 61.300 0.022 0.000 1.267 155 I CB 0.943 38.951 38.000 0.014 0.000 1.386 155 I HN 0.618 nan 8.210 nan 0.000 0.476 156 N N 3.906 122.595 118.700 -0.018 0.000 2.725 156 N HA -0.229 4.530 4.740 0.033 0.000 0.249 156 N C -0.266 175.177 175.510 -0.111 0.000 1.103 156 N CA 0.638 53.637 53.050 -0.084 0.000 0.707 156 N CB -1.488 36.847 38.487 -0.254 0.000 1.043 156 N HN 0.611 nan 8.380 nan 0.000 0.553 157 I N 0.407 120.983 120.570 0.009 0.000 2.648 157 I HA -0.001 4.189 4.170 0.033 0.000 0.284 157 I C 0.252 176.426 176.117 0.096 0.000 1.153 157 I CA 0.405 61.749 61.300 0.073 0.000 1.426 157 I CB 0.503 38.567 38.000 0.107 0.000 1.381 157 I HN 0.013 nan 8.210 nan 0.000 0.571 158 D N 9.329 129.823 120.400 0.156 0.000 2.446 158 D HA 0.316 4.976 4.640 0.033 0.000 0.251 158 D C -2.066 174.335 176.300 0.167 0.000 1.137 158 D CA -1.853 52.243 54.000 0.161 0.000 0.890 158 D CB 1.554 42.480 40.800 0.210 0.000 1.071 158 D HN 0.316 nan 8.370 nan 0.000 0.528 159 P HA 0.088 nan 4.420 nan 0.000 0.253 159 P C -0.478 176.807 177.300 -0.025 0.000 1.260 159 P CA 0.033 63.140 63.100 0.012 0.000 0.800 159 P CB 0.284 31.928 31.700 -0.094 0.000 1.162 160 N N -0.222 118.476 118.700 -0.004 0.000 2.319 160 N HA 0.469 5.228 4.740 0.033 0.000 0.305 160 N C -0.192 175.267 175.510 -0.085 0.000 1.103 160 N CA -0.825 52.197 53.050 -0.046 0.000 0.815 160 N CB 1.701 40.158 38.487 -0.050 0.000 1.288 160 N HN -0.110 nan 8.380 nan 0.000 0.493 161 A N 1.456 124.224 122.820 -0.088 0.000 2.475 161 A HA 0.008 4.348 4.320 0.033 0.000 0.239 161 A C 0.261 177.725 177.584 -0.200 0.000 1.087 161 A CA 0.311 52.264 52.037 -0.140 0.000 0.779 161 A CB 0.159 19.124 19.000 -0.060 0.000 1.036 161 A HN 0.602 nan 8.150 nan 0.000 0.506 162 K N 0.651 120.855 120.400 -0.326 0.000 2.416 162 K HA 0.240 4.580 4.320 0.033 0.000 0.283 162 K C 0.883 177.352 176.600 -0.218 0.000 1.037 162 K CA 0.460 56.471 56.287 -0.459 0.000 0.995 162 K CB 0.488 32.339 32.500 -1.081 0.000 0.938 162 K HN 0.828 nan 8.250 nan 0.000 0.475 163 G N 2.663 111.353 108.800 -0.183 0.000 2.684 163 G HA2 -0.095 3.885 3.960 0.033 0.000 0.255 163 G HA3 -0.095 3.885 3.960 0.033 0.000 0.255 163 G C 0.928 175.846 174.900 0.029 0.000 1.219 163 G CA -0.503 44.539 45.100 -0.096 0.000 0.901 163 G HN 0.963 nan 8.290 nan 0.000 0.548 164 W N -0.395 120.974 121.300 0.115 0.000 2.436 164 W HA -0.015 4.665 4.660 0.033 0.000 0.284 164 W C 1.926 178.527 176.519 0.136 0.000 1.225 164 W CA 0.567 58.013 57.345 0.169 0.000 1.271 164 W CB -0.727 28.795 29.460 0.104 0.000 1.114 164 W HN 0.369 nan 8.180 nan 0.000 0.559 165 M N 1.239 120.475 119.600 -0.607 0.000 2.117 165 M HA -0.187 4.313 4.480 0.033 0.000 0.262 165 M C 1.704 177.933 176.300 -0.118 0.000 1.065 165 M CA 2.022 57.090 55.300 -0.386 0.000 1.114 165 M CB -0.660 31.552 32.600 -0.647 0.000 1.361 165 M HN -0.171 nan 8.290 nan 0.000 0.408 166 D N -0.533 119.772 120.400 -0.158 0.000 2.097 166 D HA -0.168 4.491 4.640 0.033 0.000 0.195 166 D C 1.671 177.956 176.300 -0.026 0.000 0.989 166 D CA 1.284 55.207 54.000 -0.128 0.000 0.827 166 D CB -0.459 40.188 40.800 -0.255 0.000 0.966 166 D HN 0.478 nan 8.370 nan 0.000 0.456 167 W N 1.621 122.914 121.300 -0.010 0.000 2.317 167 W HA -0.228 4.452 4.660 0.034 0.000 0.318 167 W C 2.731 179.316 176.519 0.109 0.000 1.227 167 W CA 1.443 58.807 57.345 0.032 0.000 1.269 167 W CB -0.245 29.231 29.460 0.027 0.000 1.155 167 W HN -0.039 nan 8.180 nan 0.000 0.484 168 A N 0.075 123.116 122.820 0.367 0.000 1.902 168 A HA -0.139 4.200 4.320 0.033 0.000 0.217 168 A C 1.943 179.644 177.584 0.195 0.000 1.181 168 A CA 2.357 54.547 52.037 0.255 0.000 0.623 168 A CB -1.337 17.801 19.000 0.230 0.000 0.818 168 A HN 0.262 nan 8.150 nan 0.000 0.443 169 A N -1.244 121.668 122.820 0.153 0.000 1.898 169 A HA -0.204 4.136 4.320 0.033 0.000 0.216 169 A C 2.148 179.817 177.584 0.141 0.000 1.181 169 A CA 1.714 53.816 52.037 0.108 0.000 0.620 169 A CB -0.974 18.058 19.000 0.053 0.000 0.819 169 A HN 0.760 nan 8.150 nan 0.000 0.442 170 H N 0.471 119.593 119.070 0.087 0.000 2.319 170 H HA -0.109 4.466 4.556 0.032 0.000 0.299 170 H C 1.790 177.217 175.328 0.165 0.000 1.092 170 H CA 2.106 58.218 56.048 0.107 0.000 1.302 170 H CB -0.070 29.713 29.762 0.036 0.000 1.373 170 H HN 0.494 nan 8.280 nan 0.000 0.497 171 K N 0.428 120.993 120.400 0.276 0.000 2.025 171 K HA -0.093 4.247 4.320 0.033 0.000 0.207 171 K C 2.429 179.081 176.600 0.086 0.000 1.049 171 K CA 0.452 56.849 56.287 0.184 0.000 0.933 171 K CB -0.059 32.574 32.500 0.222 0.000 0.714 171 K HN 0.147 nan 8.250 nan 0.000 0.438 172 L N 1.870 123.148 121.223 0.092 0.000 1.987 172 L HA -0.286 4.074 4.340 0.033 0.000 0.230 172 L C 2.122 179.011 176.870 0.031 0.000 1.089 172 L CA 2.232 57.108 54.840 0.060 0.000 0.802 172 L CB -1.455 40.643 42.059 0.066 0.000 0.905 172 L HN 0.299 nan 8.230 nan 0.000 0.441 173 T N -0.294 114.269 114.554 0.015 0.000 2.699 173 T HA -0.182 4.188 4.350 0.033 0.000 0.268 173 T C 1.671 176.358 174.700 -0.021 0.000 1.036 173 T CA 1.302 63.398 62.100 -0.007 0.000 1.147 173 T CB -0.846 68.012 68.868 -0.017 0.000 0.862 173 T HN 0.638 nan 8.240 nan 0.000 0.446 174 G N 1.119 109.887 108.800 -0.053 0.000 2.501 174 G HA2 -0.123 3.857 3.960 0.033 0.000 0.220 174 G HA3 -0.123 3.857 3.960 0.033 0.000 0.220 174 G C 1.263 176.171 174.900 0.012 0.000 1.114 174 G CA 0.367 45.448 45.100 -0.032 0.000 0.757 174 G HN 0.495 nan 8.290 nan 0.000 0.559 175 L N -0.184 121.050 121.223 0.018 0.000 2.610 175 L HA 0.159 4.519 4.340 0.033 0.000 0.232 175 L C 2.091 178.972 176.870 0.019 0.000 1.149 175 L CA 0.686 55.541 54.840 0.024 0.000 0.872 175 L CB 0.363 42.438 42.059 0.027 0.000 0.992 175 L HN 0.130 nan 8.230 nan 0.000 0.447 176 T N -2.933 111.629 114.554 0.013 0.000 3.073 176 T HA 0.126 4.496 4.350 0.033 0.000 0.264 176 T C 0.489 175.193 174.700 0.007 0.000 0.893 176 T CA -0.030 62.076 62.100 0.011 0.000 0.863 176 T CB 0.655 69.529 68.868 0.010 0.000 1.247 176 T HN -0.037 nan 8.240 nan 0.000 0.546 177 S N 2.240 117.943 115.700 0.005 0.000 2.472 177 S HA 0.602 5.091 4.470 0.033 0.000 0.303 177 S C 0.218 174.821 174.600 0.005 0.000 1.099 177 S CA -0.696 57.504 58.200 0.001 0.000 1.077 177 S CB 1.484 64.680 63.200 -0.006 0.000 1.031 177 S HN 0.541 nan 8.310 nan 0.000 0.487 178 S N 2.935 118.636 115.700 0.002 0.000 2.606 178 S HA 0.314 4.803 4.470 0.033 0.000 0.257 178 S C 1.355 175.951 174.600 -0.007 0.000 1.327 178 S CA -0.557 57.647 58.200 0.007 0.000 0.984 178 S CB 0.019 63.221 63.200 0.004 0.000 0.941 178 S HN 0.627 nan 8.310 nan 0.000 0.576 179 I N 1.349 121.920 120.570 0.001 0.000 2.202 179 I HA -0.043 4.147 4.170 0.033 0.000 0.242 179 I C -0.816 175.213 176.117 -0.148 0.000 1.091 179 I CA 0.742 62.019 61.300 -0.037 0.000 1.368 179 I CB -1.313 36.703 38.000 0.027 0.000 1.058 179 I HN 0.513 nan 8.210 nan 0.000 0.410 180 P HA -0.198 nan 4.420 nan 0.000 0.216 180 P C 1.374 178.606 177.300 -0.113 0.000 1.153 180 P CA 1.378 64.413 63.100 -0.108 0.000 0.858 180 P CB -0.034 31.639 31.700 -0.046 0.000 0.789 181 E N -1.006 119.149 120.200 -0.074 0.000 2.085 181 E HA -0.143 4.226 4.350 0.033 0.000 0.194 181 E C 2.016 178.566 176.600 -0.083 0.000 0.994 181 E CA 1.249 57.616 56.400 -0.056 0.000 0.801 181 E CB -0.760 28.922 29.700 -0.030 0.000 0.743 181 E HN 0.352 nan 8.360 nan 0.000 0.453 182 M N -0.311 119.215 119.600 -0.123 0.000 2.175 182 M HA -0.071 4.429 4.480 0.033 0.000 0.264 182 M C 2.385 178.442 176.300 -0.404 0.000 1.063 182 M CA 1.007 56.217 55.300 -0.149 0.000 1.119 182 M CB -0.299 32.281 32.600 -0.034 0.000 1.377 182 M HN 0.056 nan 8.290 nan 0.000 0.415 183 I N 0.545 120.733 120.570 -0.636 0.000 2.202 183 I HA -0.296 3.894 4.170 0.033 0.000 0.242 183 I C 2.244 178.217 176.117 -0.240 0.000 1.091 183 I CA 1.218 62.090 61.300 -0.715 0.000 1.368 183 I CB -0.364 37.255 38.000 -0.634 0.000 1.058 183 I HN 0.220 nan 8.210 nan 0.000 0.410 184 L N 0.538 121.700 121.223 -0.102 0.000 2.129 184 L HA -0.209 4.150 4.340 0.033 0.000 0.212 184 L C 2.460 179.385 176.870 0.091 0.000 1.087 184 L CA 1.684 56.570 54.840 0.076 0.000 0.757 184 L CB -0.969 41.144 42.059 0.090 0.000 0.896 184 L HN 0.340 nan 8.230 nan 0.000 0.434 185 G N -2.167 106.647 108.800 0.024 0.000 2.650 185 G HA2 -0.253 3.727 3.960 0.033 0.000 0.214 185 G HA3 -0.253 3.727 3.960 0.033 0.000 0.214 185 G C 1.312 176.260 174.900 0.079 0.000 1.136 185 G CA 0.587 45.720 45.100 0.054 0.000 0.789 185 G HN 0.476 nan 8.290 nan 0.000 0.536 186 H N -0.202 118.856 119.070 -0.020 0.000 2.465 186 H HA 0.281 4.857 4.556 0.033 0.000 0.289 186 H C 2.139 177.474 175.328 0.012 0.000 1.022 186 H CA 0.655 56.749 56.048 0.077 0.000 1.340 186 H CB 0.009 29.812 29.762 0.068 0.000 1.437 186 H HN 0.246 nan 8.280 nan 0.000 0.539 187 L N -1.082 119.979 121.223 -0.269 0.000 2.253 187 L HA 0.202 4.561 4.340 0.033 0.000 0.205 187 L C -0.195 176.233 176.870 -0.737 0.000 1.078 187 L CA 0.062 54.532 54.840 -0.618 0.000 0.805 187 L CB 0.220 41.849 42.059 -0.716 0.000 0.963 187 L HN 0.067 nan 8.230 nan 0.000 0.459 188 F N -0.876 118.999 119.950 -0.126 0.000 2.579 188 F HA 0.363 4.909 4.527 0.032 0.000 0.324 188 F C 0.656 176.401 175.800 -0.092 0.000 1.058 188 F CA -1.131 56.800 58.000 -0.115 0.000 0.944 188 F CB 1.550 40.483 39.000 -0.112 0.000 1.245 188 F HN -0.238 nan 8.300 nan 0.000 0.477 189 S N 0.355 116.142 115.700 0.147 0.000 2.652 189 S HA 0.239 4.728 4.470 0.033 0.000 0.270 189 S C 0.681 175.303 174.600 0.037 0.000 1.243 189 S CA -0.427 57.800 58.200 0.046 0.000 0.999 189 S CB 1.583 64.793 63.200 0.018 0.000 0.973 189 S HN 0.638 nan 8.310 nan 0.000 0.544 190 Q N 0.683 120.488 119.800 0.008 0.000 2.079 190 Q HA -0.059 4.301 4.340 0.033 0.000 0.200 190 Q C 2.097 178.089 176.000 -0.014 0.000 0.974 190 Q CA 2.134 57.936 55.803 -0.001 0.000 0.840 190 Q CB -0.597 28.138 28.738 -0.006 0.000 0.898 190 Q HN 0.962 nan 8.270 nan 0.000 0.430 191 E N 0.340 120.532 120.200 -0.014 0.000 2.065 191 E HA -0.290 4.079 4.350 0.033 0.000 0.201 191 E C 1.587 178.166 176.600 -0.035 0.000 1.016 191 E CA 1.783 58.170 56.400 -0.022 0.000 0.818 191 E CB -0.068 29.621 29.700 -0.018 0.000 0.749 191 E HN 0.481 nan 8.360 nan 0.000 0.453 192 E N 0.246 120.427 120.200 -0.033 0.000 2.160 192 E HA -0.203 4.167 4.350 0.033 0.000 0.195 192 E C 2.354 178.882 176.600 -0.120 0.000 0.991 192 E CA 1.081 57.437 56.400 -0.072 0.000 0.810 192 E CB -0.134 29.532 29.700 -0.055 0.000 0.742 192 E HN 0.395 nan 8.360 nan 0.000 0.466 193 L N 0.902 122.073 121.223 -0.086 0.000 2.005 193 L HA -0.178 4.182 4.340 0.033 0.000 0.207 193 L C 2.608 179.428 176.870 -0.084 0.000 1.072 193 L CA 1.344 56.124 54.840 -0.099 0.000 0.744 193 L CB -0.435 41.592 42.059 -0.052 0.000 0.895 193 L HN 0.118 nan 8.230 nan 0.000 0.433 194 S N 0.108 115.773 115.700 -0.058 0.000 2.368 194 S HA -0.100 4.390 4.470 0.033 0.000 0.224 194 S C 2.160 176.726 174.600 -0.057 0.000 1.029 194 S CA 0.855 59.025 58.200 -0.050 0.000 0.988 194 S CB -1.138 62.040 63.200 -0.036 0.000 0.838 194 S HN 0.519 nan 8.310 nan 0.000 0.462 195 G N 2.417 111.181 108.800 -0.060 0.000 2.656 195 G HA2 -0.404 3.575 3.960 0.033 0.000 0.223 195 G HA3 -0.404 3.575 3.960 0.033 0.000 0.223 195 G C 0.695 175.550 174.900 -0.075 0.000 1.130 195 G CA 1.587 46.648 45.100 -0.064 0.000 0.758 195 G HN 0.559 nan 8.290 nan 0.000 0.608 196 N N -0.419 118.222 118.700 -0.098 0.000 2.727 196 N HA -0.192 4.567 4.740 0.033 0.000 0.249 196 N C 0.820 176.270 175.510 -0.100 0.000 1.048 196 N CA 0.912 53.900 53.050 -0.104 0.000 0.714 196 N CB -1.393 37.047 38.487 -0.078 0.000 0.959 196 N HN 0.784 nan 8.380 nan 0.000 0.544 197 S N -1.249 114.382 115.700 -0.115 0.000 2.612 197 S HA 0.051 4.541 4.470 0.033 0.000 0.253 197 S C 1.341 175.887 174.600 -0.090 0.000 1.346 197 S CA 0.324 58.466 58.200 -0.096 0.000 0.976 197 S CB 0.729 63.868 63.200 -0.102 0.000 0.949 197 S HN 0.383 nan 8.310 nan 0.000 0.584 198 E N -0.502 119.659 120.200 -0.066 0.000 2.106 198 E HA -0.080 4.290 4.350 0.033 0.000 0.192 198 E C 1.823 178.398 176.600 -0.042 0.000 0.984 198 E CA 0.914 57.284 56.400 -0.049 0.000 0.806 198 E CB -0.276 29.405 29.700 -0.032 0.000 0.750 198 E HN 0.622 nan 8.360 nan 0.000 0.458 199 L N 0.364 121.559 121.223 -0.047 0.000 2.027 199 L HA -0.151 4.208 4.340 0.033 0.000 0.206 199 L C 1.954 178.789 176.870 -0.057 0.000 1.074 199 L CA 1.288 56.127 54.840 -0.002 0.000 0.745 199 L CB -0.279 41.739 42.059 -0.068 0.000 0.898 199 L HN 0.220 nan 8.230 nan 0.000 0.433 200 I N -0.448 119.973 120.570 -0.249 0.000 2.248 200 I HA -0.341 3.848 4.170 0.033 0.000 0.248 200 I C 2.516 178.523 176.117 -0.183 0.000 1.107 200 I CA 1.484 62.557 61.300 -0.379 0.000 1.373 200 I CB -1.320 36.442 38.000 -0.398 0.000 1.055 200 I HN 0.484 nan 8.210 nan 0.000 0.418 201 Q N 0.391 120.119 119.800 -0.120 0.000 2.084 201 Q HA -0.225 4.135 4.340 0.033 0.000 0.202 201 Q C 2.325 178.273 176.000 -0.088 0.000 0.978 201 Q CA 1.673 57.419 55.803 -0.095 0.000 0.844 201 Q CB -0.117 28.574 28.738 -0.077 0.000 0.898 201 Q HN 0.422 nan 8.270 nan 0.000 0.426 202 K N -0.168 120.201 120.400 -0.051 0.000 1.985 202 K HA -0.196 4.143 4.320 0.033 0.000 0.210 202 K C 1.826 178.321 176.600 -0.175 0.000 1.047 202 K CA 1.476 57.706 56.287 -0.095 0.000 0.932 202 K CB -0.145 32.334 32.500 -0.035 0.000 0.716 202 K HN 0.163 nan 8.250 nan 0.000 0.439 203 Y N 0.748 120.988 120.300 -0.100 0.000 2.224 203 Y HA -0.183 4.386 4.550 0.033 0.000 0.289 203 Y C 2.555 178.414 175.900 -0.070 0.000 1.146 203 Y CA 1.855 59.930 58.100 -0.042 0.000 1.182 203 Y CB -0.328 38.181 38.460 0.082 0.000 0.983 203 Y HN 0.170 nan 8.280 nan 0.000 0.524 204 R N 0.666 121.155 120.500 -0.018 0.000 2.105 204 R HA -0.210 4.149 4.340 0.033 0.000 0.239 204 R C 2.159 178.355 176.300 -0.174 0.000 1.135 204 R CA 1.773 57.825 56.100 -0.080 0.000 0.967 204 R CB -0.344 29.894 30.300 -0.104 0.000 0.861 204 R HN 0.257 nan 8.270 nan 0.000 0.442 205 N N 0.754 119.320 118.700 -0.224 0.000 2.109 205 N HA -0.098 4.662 4.740 0.033 0.000 0.188 205 N C 1.788 177.129 175.510 -0.282 0.000 1.034 205 N CA 1.714 54.551 53.050 -0.355 0.000 0.846 205 N CB -0.153 38.168 38.487 -0.277 0.000 1.010 205 N HN 0.293 nan 8.380 nan 0.000 0.425 206 I N 0.819 121.247 120.570 -0.237 0.000 2.185 206 I HA -0.293 3.896 4.170 0.033 0.000 0.246 206 I C 2.135 178.178 176.117 -0.122 0.000 1.088 206 I CA 1.115 62.294 61.300 -0.202 0.000 1.347 206 I CB -0.145 37.666 38.000 -0.315 0.000 1.041 206 I HN 0.181 nan 8.210 nan 0.000 0.415 207 I N -0.446 120.065 120.570 -0.099 0.000 2.339 207 I HA -0.187 4.003 4.170 0.033 0.000 0.245 207 I C 2.436 178.529 176.117 -0.040 0.000 1.096 207 I CA 1.252 62.524 61.300 -0.047 0.000 1.408 207 I CB -0.454 37.537 38.000 -0.015 0.000 1.092 207 I HN 0.154 nan 8.210 nan 0.000 0.423 208 T N -0.787 113.722 114.554 -0.075 0.000 2.833 208 T HA -0.173 4.197 4.350 0.033 0.000 0.269 208 T C 1.259 176.074 174.700 0.191 0.000 1.054 208 T CA 1.374 63.478 62.100 0.006 0.000 1.135 208 T CB -0.388 68.451 68.868 -0.048 0.000 0.869 208 T HN 0.492 nan 8.240 nan 0.000 0.466 209 H N 0.014 119.063 119.070 -0.036 0.000 2.542 209 H HA 0.584 5.160 4.556 0.033 0.000 0.283 209 H C 0.826 176.133 175.328 -0.035 0.000 1.059 209 H CA -0.844 55.184 56.048 -0.034 0.000 1.162 209 H CB 0.291 30.030 29.762 -0.037 0.000 1.539 209 H HN 0.240 nan 8.280 nan 0.000 0.543 210 A N 2.797 125.654 122.820 0.063 0.000 2.566 210 A HA 0.007 4.346 4.320 0.033 0.000 0.245 210 A C -1.044 176.553 177.584 0.021 0.000 1.056 210 A CA -0.997 51.052 52.037 0.020 0.000 0.757 210 A CB 0.261 19.264 19.000 0.005 0.000 0.979 210 A HN 0.209 nan 8.150 nan 0.000 0.508 211 P HA -0.138 nan 4.420 nan 0.000 0.221 211 P C 0.495 177.787 177.300 -0.013 0.000 1.145 211 P CA 1.354 64.449 63.100 -0.008 0.000 0.795 211 P CB -0.024 31.664 31.700 -0.020 0.000 0.775 212 N N -0.355 118.338 118.700 -0.012 0.000 2.273 212 N HA 0.010 4.769 4.740 0.033 0.000 0.231 212 N C 1.235 176.754 175.510 0.015 0.000 1.134 212 N CA -0.315 52.725 53.050 -0.017 0.000 0.856 212 N CB -0.784 37.681 38.487 -0.037 0.000 1.068 212 N HN 0.004 nan 8.380 nan 0.000 0.510 213 L N 1.067 122.303 121.223 0.022 0.000 2.081 213 L HA -0.146 4.214 4.340 0.033 0.000 0.212 213 L C 1.074 177.975 176.870 0.053 0.000 1.080 213 L CA 1.967 56.828 54.840 0.036 0.000 0.754 213 L CB -0.467 41.613 42.059 0.034 0.000 0.893 213 L HN 0.011 nan 8.230 nan 0.000 0.433 214 D N -0.607 119.826 120.400 0.055 0.000 2.178 214 D HA -0.150 4.510 4.640 0.033 0.000 0.202 214 D C 1.837 178.199 176.300 0.105 0.000 0.974 214 D CA 0.919 54.968 54.000 0.083 0.000 0.841 214 D CB -0.321 40.532 40.800 0.087 0.000 0.953 214 D HN 0.429 nan 8.370 nan 0.000 0.478 215 N N 0.784 119.538 118.700 0.091 0.000 2.120 215 N HA -0.062 4.697 4.740 0.033 0.000 0.188 215 N C 2.069 177.620 175.510 0.067 0.000 1.024 215 N CA 0.413 53.534 53.050 0.118 0.000 0.852 215 N CB -0.196 38.332 38.487 0.067 0.000 1.003 215 N HN 0.283 nan 8.380 nan 0.000 0.424 216 I N 1.189 121.819 120.570 0.100 0.000 2.315 216 I HA -0.195 3.995 4.170 0.033 0.000 0.248 216 I C 2.350 178.565 176.117 0.164 0.000 1.117 216 I CA 0.906 62.299 61.300 0.155 0.000 1.404 216 I CB -0.203 37.867 38.000 0.116 0.000 1.071 216 I HN 0.227 nan 8.210 nan 0.000 0.419 217 E N 1.187 121.468 120.200 0.136 0.000 2.153 217 E HA -0.246 4.124 4.350 0.033 0.000 0.194 217 E C 1.745 178.467 176.600 0.204 0.000 0.988 217 E CA 1.268 57.791 56.400 0.206 0.000 0.811 217 E CB 0.094 29.901 29.700 0.178 0.000 0.746 217 E HN 0.429 nan 8.360 nan 0.000 0.466 218 N N -0.330 118.408 118.700 0.065 0.000 2.244 218 N HA -0.159 4.601 4.740 0.033 0.000 0.183 218 N C 1.380 176.863 175.510 -0.044 0.000 1.016 218 N CA 0.773 53.805 53.050 -0.029 0.000 0.866 218 N CB -0.353 37.991 38.487 -0.240 0.000 0.980 218 N HN 0.296 nan 8.380 nan 0.000 0.430 219 Y N 0.065 120.216 120.300 -0.248 0.000 2.286 219 Y HA -0.079 4.490 4.550 0.032 0.000 0.293 219 Y C 2.058 178.062 175.900 0.173 0.000 1.124 219 Y CA 0.768 58.839 58.100 -0.047 0.000 1.178 219 Y CB -0.768 37.717 38.460 0.041 0.000 1.010 219 Y HN 0.247 nan 8.280 nan 0.000 0.536 220 W N 1.633 122.932 121.300 -0.001 0.000 2.358 220 W HA -0.270 4.409 4.660 0.032 0.000 0.303 220 W C 1.441 177.985 176.519 0.042 0.000 1.208 220 W CA 1.775 59.084 57.345 -0.060 0.000 1.274 220 W CB -0.392 29.050 29.460 -0.029 0.000 1.138 220 W HN 0.119 nan 8.180 nan 0.000 0.515 221 N N 0.685 119.391 118.700 0.010 0.000 2.069 221 N HA -0.186 4.574 4.740 0.033 0.000 0.191 221 N C 1.896 177.372 175.510 -0.055 0.000 1.031 221 N CA 2.064 55.068 53.050 -0.077 0.000 0.852 221 N CB -1.074 37.439 38.487 0.043 0.000 1.018 221 N HN 0.044 nan 8.380 nan 0.000 0.423 222 S N 0.419 116.171 115.700 0.087 0.000 2.359 222 S HA -0.191 4.298 4.470 0.033 0.000 0.223 222 S C 1.804 176.377 174.600 -0.046 0.000 1.039 222 S CA 1.051 59.314 58.200 0.104 0.000 1.042 222 S CB -0.491 62.906 63.200 0.329 0.000 0.915 222 S HN 0.437 nan 8.310 nan 0.000 0.439 223 Y N 3.046 123.232 120.300 -0.190 0.000 2.114 223 Y HA -0.194 4.375 4.550 0.033 0.000 0.282 223 Y C 2.093 177.711 175.900 -0.471 0.000 1.165 223 Y CA 1.864 59.744 58.100 -0.366 0.000 1.148 223 Y CB -0.627 37.567 38.460 -0.443 0.000 0.972 223 Y HN 0.246 nan 8.280 nan 0.000 0.504 224 N N 0.337 118.619 118.700 -0.697 0.000 2.309 224 N HA -0.156 4.603 4.740 0.033 0.000 0.182 224 N C 0.879 176.041 175.510 -0.580 0.000 1.018 224 N CA 1.240 53.751 53.050 -0.898 0.000 0.876 224 N CB -0.450 37.475 38.487 -0.936 0.000 0.972 224 N HN 0.570 nan 8.380 nan 0.000 0.434 225 N N 1.300 119.821 118.700 -0.299 0.000 2.336 225 N HA -0.014 4.745 4.740 0.033 0.000 0.189 225 N C 0.203 175.604 175.510 -0.181 0.000 1.113 225 N CA -0.142 52.855 53.050 -0.089 0.000 0.858 225 N CB 0.669 39.143 38.487 -0.022 0.000 0.970 225 N HN 0.438 nan 8.380 nan 0.000 0.471 226 R N 1.013 121.285 120.500 -0.380 0.000 2.811 226 R HA 0.146 4.506 4.340 0.033 0.000 0.265 226 R C -0.184 175.978 176.300 -0.230 0.000 1.026 226 R CA 0.120 55.973 56.100 -0.412 0.000 1.142 226 R CB 0.690 30.480 30.300 -0.852 0.000 1.027 226 R HN -0.076 nan 8.270 nan 0.000 0.465 227 R N 0.246 120.691 120.500 -0.091 0.000 2.607 227 R HA 0.178 4.538 4.340 0.033 0.000 0.261 227 R C -0.464 175.866 176.300 0.050 0.000 1.051 227 R CA -0.731 55.365 56.100 -0.006 0.000 1.110 227 R CB 0.701 31.013 30.300 0.019 0.000 1.158 227 R HN 0.631 nan 8.270 nan 0.000 0.543 228 D N 1.167 121.565 120.400 -0.004 0.000 2.472 228 D HA -0.067 4.593 4.640 0.033 0.000 0.237 228 D C 0.948 177.183 176.300 -0.108 0.000 1.141 228 D CA 0.593 54.567 54.000 -0.045 0.000 0.875 228 D CB 0.854 41.618 40.800 -0.060 0.000 1.192 228 D HN 0.362 nan 8.370 nan 0.000 0.450 229 L N 2.044 123.103 121.223 -0.274 0.000 2.375 229 L HA -0.044 4.316 4.340 0.033 0.000 0.215 229 L C 0.662 177.234 176.870 -0.497 0.000 1.108 229 L CA 0.100 54.614 54.840 -0.544 0.000 0.830 229 L CB -0.134 41.283 42.059 -1.069 0.000 0.959 229 L HN 0.417 nan 8.230 nan 0.000 0.457 230 N N 0.131 118.621 118.700 -0.351 0.000 2.740 230 N HA -0.205 4.554 4.740 0.033 0.000 0.248 230 N C -0.593 174.872 175.510 -0.077 0.000 1.062 230 N CA 0.563 53.510 53.050 -0.173 0.000 0.704 230 N CB -1.416 37.016 38.487 -0.093 0.000 0.968 230 N HN 0.064 nan 8.380 nan 0.000 0.547 231 F N 1.403 121.327 119.950 -0.043 0.000 2.590 231 F HA 0.066 4.614 4.527 0.034 0.000 0.389 231 F C 1.385 177.166 175.800 -0.032 0.000 1.049 231 F CA 0.089 58.063 58.000 -0.043 0.000 1.199 231 F CB 0.286 39.256 39.000 -0.049 0.000 1.058 231 F HN 0.010 nan 8.300 nan 0.000 0.556 232 E N 4.034 124.340 120.200 0.177 0.000 2.176 232 E HA 0.222 4.592 4.350 0.033 0.000 0.267 232 E C -0.322 176.314 176.600 0.059 0.000 0.893 232 E CA -1.067 55.385 56.400 0.087 0.000 0.761 232 E CB 1.128 30.861 29.700 0.055 0.000 1.133 232 E HN 0.592 nan 8.360 nan 0.000 0.409 233 R N 2.594 123.115 120.500 0.035 0.000 2.449 233 R HA 0.094 4.454 4.340 0.033 0.000 0.296 233 R C 0.753 177.057 176.300 0.007 0.000 1.047 233 R CA 1.239 57.344 56.100 0.008 0.000 1.018 233 R CB 0.075 30.375 30.300 -0.000 0.000 0.962 233 R HN 0.803 nan 8.270 nan 0.000 0.428 234 G N 3.117 111.915 108.800 -0.002 0.000 2.361 234 G HA2 -0.290 3.689 3.960 0.033 0.000 0.294 234 G HA3 -0.290 3.689 3.960 0.033 0.000 0.294 234 G C 0.338 175.241 174.900 0.005 0.000 1.004 234 G CA 0.497 45.596 45.100 -0.002 0.000 0.870 234 G HN 0.920 nan 8.290 nan 0.000 0.510 235 G N -1.494 107.315 108.800 0.014 0.000 2.532 235 G HA2 0.493 4.472 3.960 0.033 0.000 0.291 235 G HA3 0.493 4.472 3.960 0.033 0.000 0.291 235 G C 0.643 175.553 174.900 0.017 0.000 1.349 235 G CA 0.393 45.504 45.100 0.018 0.000 1.038 235 G HN 0.066 nan 8.290 nan 0.000 0.518 236 D N -0.751 119.658 120.400 0.016 0.000 2.183 236 D HA -0.044 4.616 4.640 0.033 0.000 0.203 236 D C 1.046 177.358 176.300 0.021 0.000 0.969 236 D CA 0.895 54.902 54.000 0.011 0.000 0.842 236 D CB 0.136 40.939 40.800 0.005 0.000 0.957 236 D HN 0.204 nan 8.370 nan 0.000 0.484 237 I N 1.631 122.226 120.570 0.042 0.000 2.316 237 I HA 0.141 4.330 4.170 0.033 0.000 0.286 237 I C 0.066 176.275 176.117 0.153 0.000 1.107 237 I CA -0.215 61.132 61.300 0.080 0.000 1.219 237 I CB 0.655 38.690 38.000 0.057 0.000 1.455 237 I HN -0.199 nan 8.210 nan 0.000 0.498 238 T N 2.070 116.681 114.554 0.094 0.000 2.778 238 T HA 0.636 5.006 4.350 0.033 0.000 0.293 238 T C -0.405 174.280 174.700 -0.024 0.000 1.144 238 T CA -0.997 61.118 62.100 0.025 0.000 1.010 238 T CB 1.573 70.409 68.868 -0.054 0.000 1.325 238 T HN 0.132 nan 8.240 nan 0.000 0.515 239 L N 0.928 122.055 121.223 -0.160 0.000 2.312 239 L HA 0.535 4.894 4.340 0.033 0.000 0.281 239 L C 1.143 177.968 176.870 -0.075 0.000 1.070 239 L CA -0.786 53.986 54.840 -0.114 0.000 0.805 239 L CB 1.107 43.048 42.059 -0.196 0.000 1.174 239 L HN 0.671 nan 8.230 nan 0.000 0.434 240 R N 1.065 121.546 120.500 -0.032 0.000 2.432 240 R HA 0.168 4.527 4.340 0.033 0.000 0.260 240 R C -0.086 176.212 176.300 -0.003 0.000 0.935 240 R CA -0.210 55.879 56.100 -0.019 0.000 1.080 240 R CB 0.191 30.484 30.300 -0.011 0.000 1.155 240 R HN 0.768 nan 8.270 nan 0.000 0.531 241 C N -0.813 118.493 119.300 0.010 0.000 2.470 241 C HA 0.700 5.180 4.460 0.033 0.000 0.341 241 C C -2.479 172.544 174.990 0.055 0.000 1.190 241 C CA -3.050 55.990 59.018 0.036 0.000 1.904 241 C CB 2.061 29.842 27.740 0.068 0.000 2.354 241 C HN 0.047 nan 8.230 nan 0.000 0.509 242 P HA 0.312 nan 4.420 nan 0.000 0.269 242 P C -0.796 176.691 177.300 0.311 0.000 1.209 242 P CA 0.265 63.445 63.100 0.132 0.000 0.776 242 P CB 0.559 32.270 31.700 0.020 0.000 0.876 243 V N 3.964 124.074 119.914 0.328 0.000 2.623 243 V HA 0.362 4.502 4.120 0.033 0.000 0.304 243 V C -0.076 176.102 176.094 0.141 0.000 1.054 243 V CA -0.548 61.880 62.300 0.213 0.000 0.882 243 V CB 1.966 33.810 31.823 0.035 0.000 1.002 243 V HN 0.564 nan 8.190 nan 0.000 0.424 244 M N 6.205 125.675 119.600 -0.218 0.000 2.066 244 M HA 0.563 5.063 4.480 0.033 0.000 0.340 244 M C -1.307 174.927 176.300 -0.110 0.000 1.053 244 M CA -0.384 54.774 55.300 -0.238 0.000 0.983 244 M CB 0.678 32.904 32.600 -0.622 0.000 1.520 244 M HN 0.538 nan 8.290 nan 0.000 0.428 245 L N 5.296 126.531 121.223 0.020 0.000 2.395 245 L HA 0.622 4.982 4.340 0.033 0.000 0.269 245 L C -0.714 176.280 176.870 0.206 0.000 1.133 245 L CA -0.704 54.180 54.840 0.073 0.000 0.812 245 L CB 1.277 43.318 42.059 -0.030 0.000 1.125 245 L HN 0.472 nan 8.230 nan 0.000 0.452 246 V N 3.113 123.129 119.914 0.171 0.000 2.851 246 V HA 0.657 4.796 4.120 0.033 0.000 0.307 246 V C -0.701 175.479 176.094 0.143 0.000 1.129 246 V CA -0.630 61.755 62.300 0.143 0.000 0.932 246 V CB 2.529 34.380 31.823 0.047 0.000 1.024 246 V HN 0.489 nan 8.190 nan 0.000 0.426 247 V N 2.103 122.094 119.914 0.127 0.000 3.108 247 V HA 0.772 4.912 4.120 0.033 0.000 0.287 247 V C 0.261 176.377 176.094 0.037 0.000 1.436 247 V CA 0.239 62.599 62.300 0.101 0.000 1.001 247 V CB 2.387 34.326 31.823 0.193 0.000 1.141 247 V HN 1.167 nan 8.190 nan 0.000 0.443 248 G N 2.142 110.949 108.800 0.012 0.000 2.544 248 G HA2 0.391 4.370 3.960 0.033 0.000 0.242 248 G HA3 0.391 4.370 3.960 0.033 0.000 0.242 248 G C -0.466 174.432 174.900 -0.003 0.000 1.247 248 G CA 0.145 45.239 45.100 -0.010 0.000 0.840 248 G HN 0.906 nan 8.290 nan 0.000 0.578 249 D N 0.093 120.481 120.400 -0.020 0.000 2.350 249 D HA 0.223 4.882 4.640 0.033 0.000 0.249 249 D C 0.609 176.905 176.300 -0.008 0.000 1.119 249 D CA 0.121 54.111 54.000 -0.015 0.000 0.886 249 D CB 0.574 41.355 40.800 -0.030 0.000 1.195 249 D HN 0.242 nan 8.370 nan 0.000 0.437 250 Q N -0.296 119.504 119.800 -0.000 0.000 2.480 250 Q HA -0.208 4.151 4.340 0.033 0.000 0.265 250 Q C -0.670 175.323 176.000 -0.011 0.000 1.072 250 Q CA 1.126 56.926 55.803 -0.005 0.000 1.018 250 Q CB -2.447 26.285 28.738 -0.009 0.000 1.433 250 Q HN 0.523 nan 8.270 nan 0.000 0.513 251 A N -0.318 122.497 122.820 -0.007 0.000 2.256 251 A HA 0.660 4.999 4.320 0.033 0.000 0.318 251 A C -1.246 176.301 177.584 -0.061 0.000 1.103 251 A CA -1.163 50.861 52.037 -0.023 0.000 0.860 251 A CB 0.485 19.479 19.000 -0.010 0.000 1.182 251 A HN -0.018 nan 8.150 nan 0.000 0.501 252 P HA -0.130 nan 4.420 nan 0.000 0.219 252 P C 0.489 177.549 177.300 -0.399 0.000 1.146 252 P CA 1.436 64.362 63.100 -0.290 0.000 0.808 252 P CB 0.040 31.482 31.700 -0.431 0.000 0.779 253 H N -1.715 117.350 119.070 -0.009 0.000 2.520 253 H HA 0.145 4.721 4.556 0.033 0.000 0.284 253 H C 1.643 176.992 175.328 0.035 0.000 1.037 253 H CA 0.055 56.113 56.048 0.017 0.000 1.168 253 H CB 0.150 29.917 29.762 0.009 0.000 1.497 253 H HN 0.338 nan 8.280 nan 0.000 0.547 254 E N 1.592 121.850 120.200 0.098 0.000 2.049 254 E HA -0.203 4.166 4.350 0.033 0.000 0.198 254 E C 0.871 177.536 176.600 0.109 0.000 1.007 254 E CA 1.570 58.040 56.400 0.117 0.000 0.809 254 E CB 0.309 30.059 29.700 0.083 0.000 0.749 254 E HN 0.295 nan 8.360 nan 0.000 0.450 255 D N 0.127 120.567 120.400 0.066 0.000 2.123 255 D HA -0.171 4.489 4.640 0.033 0.000 0.196 255 D C 1.792 178.119 176.300 0.046 0.000 0.992 255 D CA 1.505 55.534 54.000 0.048 0.000 0.833 255 D CB -0.408 40.403 40.800 0.019 0.000 0.954 255 D HN 0.341 nan 8.370 nan 0.000 0.455 256 A N 0.458 123.320 122.820 0.068 0.000 1.898 256 A HA -0.089 4.251 4.320 0.033 0.000 0.216 256 A C 2.524 180.136 177.584 0.048 0.000 1.181 256 A CA 0.999 53.078 52.037 0.070 0.000 0.620 256 A CB -0.632 18.445 19.000 0.129 0.000 0.819 256 A HN 0.140 nan 8.150 nan 0.000 0.442 257 V N -0.354 119.595 119.914 0.058 0.000 2.295 257 V HA -0.230 3.909 4.120 0.033 0.000 0.246 257 V C 2.577 178.557 176.094 -0.190 0.000 1.049 257 V CA 1.952 64.238 62.300 -0.023 0.000 1.024 257 V CB -0.852 31.008 31.823 0.062 0.000 0.648 257 V HN 0.356 nan 8.190 nan 0.000 0.447 258 V N 0.444 120.299 119.914 -0.099 0.000 2.282 258 V HA -0.366 3.774 4.120 0.033 0.000 0.249 258 V C 2.540 178.559 176.094 -0.124 0.000 1.057 258 V CA 2.637 64.862 62.300 -0.126 0.000 1.032 258 V CB -0.671 31.195 31.823 0.073 0.000 0.645 258 V HN 0.785 nan 8.190 nan 0.000 0.447 259 E N -0.584 119.586 120.200 -0.050 0.000 2.051 259 E HA -0.281 4.089 4.350 0.033 0.000 0.192 259 E C 2.279 178.857 176.600 -0.037 0.000 0.991 259 E CA 2.033 58.416 56.400 -0.028 0.000 0.799 259 E CB -0.697 29.002 29.700 -0.002 0.000 0.748 259 E HN 0.550 nan 8.360 nan 0.000 0.449 260 C N 0.920 120.200 119.300 -0.035 0.000 2.398 260 C HA -0.193 4.286 4.460 0.033 0.000 0.276 260 C C 2.684 177.617 174.990 -0.095 0.000 1.222 260 C CA 1.654 60.672 59.018 -0.000 0.000 1.746 260 C CB -1.690 26.066 27.740 0.027 0.000 2.039 260 C HN 0.656 nan 8.230 nan 0.000 0.470 261 N N 0.763 119.320 118.700 -0.238 0.000 2.137 261 N HA -0.147 4.613 4.740 0.033 0.000 0.190 261 N C 1.933 177.359 175.510 -0.141 0.000 1.017 261 N CA 2.303 55.186 53.050 -0.278 0.000 0.859 261 N CB -0.349 37.827 38.487 -0.519 0.000 1.002 261 N HN 0.732 nan 8.380 nan 0.000 0.428 262 S N -0.883 114.761 115.700 -0.095 0.000 2.474 262 S HA 0.001 4.491 4.470 0.033 0.000 0.235 262 S C 1.428 176.014 174.600 -0.022 0.000 0.997 262 S CA 0.581 58.757 58.200 -0.041 0.000 0.949 262 S CB -0.132 63.056 63.200 -0.020 0.000 0.766 262 S HN 0.291 nan 8.310 nan 0.000 0.517 263 K N 0.181 120.573 120.400 -0.013 0.000 2.361 263 K HA 0.341 4.681 4.320 0.033 0.000 0.194 263 K C 0.135 176.709 176.600 -0.042 0.000 1.032 263 K CA 0.045 56.346 56.287 0.022 0.000 1.048 263 K CB 0.118 32.695 32.500 0.129 0.000 0.842 263 K HN 0.404 nan 8.250 nan 0.000 0.526 264 L N 1.346 122.500 121.223 -0.116 0.000 2.344 264 L HA 0.184 4.543 4.340 0.033 0.000 0.272 264 L C 0.213 177.017 176.870 -0.109 0.000 1.035 264 L CA -0.987 53.740 54.840 -0.188 0.000 0.807 264 L CB 0.916 42.806 42.059 -0.282 0.000 1.237 264 L HN -0.049 nan 8.230 nan 0.000 0.442 265 D N 2.818 123.157 120.400 -0.101 0.000 2.455 265 D HA -0.022 4.637 4.640 0.033 0.000 0.265 265 D C -1.698 174.581 176.300 -0.036 0.000 1.284 265 D CA -1.136 52.830 54.000 -0.057 0.000 0.944 265 D CB 1.058 41.827 40.800 -0.052 0.000 1.121 265 D HN 0.170 nan 8.370 nan 0.000 0.525 266 P HA -0.109 nan 4.420 nan 0.000 0.222 266 P C 1.205 178.512 177.300 0.011 0.000 1.147 266 P CA 1.109 64.209 63.100 -0.001 0.000 0.790 266 P CB -0.033 31.669 31.700 0.004 0.000 0.780 267 T N -3.306 111.250 114.554 0.003 0.000 2.867 267 T HA -0.106 4.264 4.350 0.033 0.000 0.268 267 T C 1.483 176.192 174.700 0.015 0.000 1.057 267 T CA 1.022 63.126 62.100 0.006 0.000 1.136 267 T CB -0.640 68.227 68.868 -0.002 0.000 0.874 267 T HN 0.208 nan 8.240 nan 0.000 0.466 268 Q N 0.587 120.397 119.800 0.016 0.000 2.159 268 Q HA 0.230 4.589 4.340 0.033 0.000 0.217 268 Q C -0.477 175.566 176.000 0.072 0.000 0.818 268 Q CA -0.000 55.823 55.803 0.034 0.000 1.008 268 Q CB 1.139 29.886 28.738 0.015 0.000 1.148 268 Q HN 0.363 nan 8.270 nan 0.000 0.491 269 T N 1.426 116.017 114.554 0.061 0.000 2.906 269 T HA 0.298 4.667 4.350 0.033 0.000 0.302 269 T C -0.198 174.561 174.700 0.098 0.000 1.002 269 T CA -0.431 61.709 62.100 0.066 0.000 0.988 269 T CB 1.414 70.277 68.868 -0.009 0.000 0.972 269 T HN 0.111 nan 8.240 nan 0.000 0.447 270 S N 2.358 118.148 115.700 0.150 0.000 2.713 270 S HA 0.833 5.322 4.470 0.033 0.000 0.283 270 S C -0.942 173.792 174.600 0.223 0.000 1.161 270 S CA -0.880 57.425 58.200 0.175 0.000 0.999 270 S CB 1.319 64.631 63.200 0.187 0.000 1.039 270 S HN 0.498 nan 8.310 nan 0.000 0.548 271 F N 1.541 121.508 119.950 0.029 0.000 2.716 271 F HA 0.511 5.056 4.527 0.030 0.000 0.354 271 F C -1.509 174.302 175.800 0.018 0.000 1.168 271 F CA -2.032 55.977 58.000 0.015 0.000 1.045 271 F CB 1.081 40.090 39.000 0.014 0.000 1.311 271 F HN 0.566 nan 8.300 nan 0.000 0.477 272 L N 6.944 128.234 121.223 0.112 0.000 2.268 272 L HA 0.405 4.765 4.340 0.033 0.000 0.289 272 L C -0.315 176.404 176.870 -0.250 0.000 1.064 272 L CA 0.011 54.794 54.840 -0.095 0.000 0.824 272 L CB 0.345 42.410 42.059 0.009 0.000 1.202 272 L HN 0.587 nan 8.230 nan 0.000 0.433 273 K N 6.379 126.457 120.400 -0.538 0.000 2.253 273 K HA 0.415 4.755 4.320 0.033 0.000 0.277 273 K C -1.040 175.434 176.600 -0.209 0.000 1.053 273 K CA -0.423 55.605 56.287 -0.430 0.000 0.892 273 K CB 0.633 32.738 32.500 -0.659 0.000 1.102 273 K HN 0.664 nan 8.250 nan 0.000 0.469 274 M N 3.468 122.999 119.600 -0.115 0.000 2.180 274 M HA 0.287 4.787 4.480 0.033 0.000 0.350 274 M C 0.012 176.273 176.300 -0.065 0.000 1.125 274 M CA -0.629 54.623 55.300 -0.080 0.000 1.031 274 M CB 1.811 34.376 32.600 -0.057 0.000 1.623 274 M HN 0.627 nan 8.290 nan 0.000 0.451 275 A N 2.159 124.944 122.820 -0.059 0.000 2.462 275 A HA 0.172 4.512 4.320 0.033 0.000 0.243 275 A C 0.537 178.098 177.584 -0.037 0.000 1.076 275 A CA -0.098 51.912 52.037 -0.044 0.000 0.773 275 A CB 0.014 18.990 19.000 -0.039 0.000 1.010 275 A HN 1.025 nan 8.150 nan 0.000 0.493 276 D N 0.597 120.978 120.400 -0.032 0.000 2.945 276 D HA -0.188 4.472 4.640 0.033 0.000 0.225 276 D C 0.982 177.262 176.300 -0.034 0.000 1.158 276 D CA 1.467 55.449 54.000 -0.030 0.000 0.805 276 D CB -1.436 39.347 40.800 -0.028 0.000 1.098 276 D HN 0.860 nan 8.370 nan 0.000 0.426 277 S N -1.363 114.316 115.700 -0.035 0.000 2.524 277 S HA 0.432 4.922 4.470 0.033 0.000 0.222 277 S C 1.358 175.941 174.600 -0.029 0.000 1.040 277 S CA 0.984 59.160 58.200 -0.041 0.000 0.915 277 S CB 1.505 64.675 63.200 -0.050 0.000 0.831 277 S HN 0.917 nan 8.310 nan 0.000 0.492 278 G N 1.112 109.902 108.800 -0.017 0.000 2.562 278 G HA2 -0.072 3.908 3.960 0.033 0.000 0.250 278 G HA3 -0.072 3.908 3.960 0.033 0.000 0.250 278 G C 0.748 175.639 174.900 -0.016 0.000 1.269 278 G CA -0.076 45.028 45.100 0.007 0.000 0.919 278 G HN 1.146 nan 8.290 nan 0.000 0.574 279 G N -1.301 107.492 108.800 -0.012 0.000 2.551 279 G HA2 0.322 4.301 3.960 0.033 0.000 0.216 279 G HA3 0.322 4.301 3.960 0.033 0.000 0.216 279 G C 0.779 175.523 174.900 -0.260 0.000 1.137 279 G CA 1.399 46.420 45.100 -0.131 0.000 0.798 279 G HN 0.598 nan 8.290 nan 0.000 0.536 280 Q N 0.261 119.907 119.800 -0.256 0.000 2.721 280 Q HA 0.204 4.563 4.340 0.033 0.000 0.257 280 Q C -2.042 173.855 176.000 -0.172 0.000 1.070 280 Q CA -1.711 53.912 55.803 -0.300 0.000 0.910 280 Q CB 2.030 30.484 28.738 -0.473 0.000 1.163 280 Q HN 0.189 nan 8.270 nan 0.000 0.501 281 P HA -0.215 nan 4.420 nan 0.000 0.216 281 P C 1.400 178.624 177.300 -0.126 0.000 1.150 281 P CA 1.328 64.365 63.100 -0.105 0.000 0.837 281 P CB 0.363 32.016 31.700 -0.079 0.000 0.786 282 Q N 0.044 119.759 119.800 -0.141 0.000 2.369 282 Q HA -0.081 4.279 4.340 0.033 0.000 0.206 282 Q C 1.679 177.581 176.000 -0.163 0.000 0.963 282 Q CA 1.476 57.196 55.803 -0.138 0.000 0.894 282 Q CB -1.343 27.343 28.738 -0.087 0.000 0.965 282 Q HN 0.298 nan 8.270 nan 0.000 0.475 283 L N 1.024 122.140 121.223 -0.178 0.000 2.354 283 L HA 0.066 4.426 4.340 0.033 0.000 0.212 283 L C 2.297 179.084 176.870 -0.139 0.000 1.091 283 L CA 1.313 56.057 54.840 -0.161 0.000 0.828 283 L CB -0.224 41.720 42.059 -0.193 0.000 0.973 283 L HN 0.278 nan 8.230 nan 0.000 0.461 284 T N -4.343 110.136 114.554 -0.124 0.000 3.040 284 T HA 0.015 4.385 4.350 0.033 0.000 0.252 284 T C 1.282 175.907 174.700 -0.125 0.000 1.064 284 T CA 0.187 62.225 62.100 -0.103 0.000 1.110 284 T CB 0.089 68.915 68.868 -0.070 0.000 0.921 284 T HN 0.202 nan 8.240 nan 0.000 0.480 285 Q N 1.285 120.997 119.800 -0.146 0.000 2.324 285 Q HA 0.262 4.622 4.340 0.033 0.000 0.373 285 Q C -1.889 173.963 176.000 -0.246 0.000 0.909 285 Q CA -1.969 53.736 55.803 -0.164 0.000 1.135 285 Q CB 1.351 30.027 28.738 -0.104 0.000 1.313 285 Q HN 0.351 nan 8.270 nan 0.000 0.417 286 P HA -0.238 nan 4.420 nan 0.000 0.215 286 P C 1.434 178.355 177.300 -0.631 0.000 1.157 286 P CA 1.760 64.502 63.100 -0.597 0.000 0.874 286 P CB 0.087 31.180 31.700 -1.013 0.000 0.790 287 G N 0.751 109.144 108.800 -0.678 0.000 2.631 287 G HA2 -0.333 3.646 3.960 0.033 0.000 0.219 287 G HA3 -0.333 3.646 3.960 0.033 0.000 0.219 287 G C 1.764 176.673 174.900 0.015 0.000 1.214 287 G CA 1.349 46.388 45.100 -0.102 0.000 0.785 287 G HN 0.274 nan 8.290 nan 0.000 0.596 288 K N -0.470 119.912 120.400 -0.030 0.000 2.097 288 K HA -0.003 4.336 4.320 0.033 0.000 0.206 288 K C 2.478 179.082 176.600 0.007 0.000 1.049 288 K CA 1.056 57.347 56.287 0.007 0.000 0.933 288 K CB -0.209 32.286 32.500 -0.007 0.000 0.717 288 K HN 0.299 nan 8.250 nan 0.000 0.442 289 L N 0.828 122.027 121.223 -0.040 0.000 2.109 289 L HA -0.077 4.282 4.340 0.033 0.000 0.207 289 L C 1.874 178.750 176.870 0.010 0.000 1.086 289 L CA 1.824 56.646 54.840 -0.029 0.000 0.760 289 L CB -0.631 41.378 42.059 -0.083 0.000 0.910 289 L HN 0.029 nan 8.230 nan 0.000 0.437 290 T N -0.603 113.951 114.554 0.001 0.000 2.746 290 T HA -0.172 4.198 4.350 0.033 0.000 0.267 290 T C 1.754 176.495 174.700 0.068 0.000 1.039 290 T CA 1.612 63.759 62.100 0.078 0.000 1.142 290 T CB -0.169 68.805 68.868 0.177 0.000 0.866 290 T HN 0.427 nan 8.240 nan 0.000 0.444 291 E N 0.628 120.843 120.200 0.024 0.000 2.110 291 E HA -0.071 4.299 4.350 0.033 0.000 0.193 291 E C 2.477 178.973 176.600 -0.174 0.000 0.988 291 E CA 0.896 57.231 56.400 -0.107 0.000 0.804 291 E CB -0.133 29.560 29.700 -0.011 0.000 0.745 291 E HN 0.476 nan 8.360 nan 0.000 0.458 292 A N 0.502 123.349 122.820 0.045 0.000 1.969 292 A HA -0.157 4.183 4.320 0.033 0.000 0.218 292 A C 1.847 179.547 177.584 0.194 0.000 1.169 292 A CA 0.730 52.859 52.037 0.154 0.000 0.635 292 A CB -0.531 18.555 19.000 0.144 0.000 0.810 292 A HN 0.307 nan 8.150 nan 0.000 0.445 293 F N 0.740 120.683 119.950 -0.012 0.000 2.186 293 F HA -0.054 4.515 4.527 0.070 0.000 0.299 293 F C 2.094 177.925 175.800 0.051 0.000 1.090 293 F CA 1.678 59.704 58.000 0.044 0.000 1.307 293 F CB -0.196 38.784 39.000 -0.033 0.000 1.019 293 F HN 0.250 nan 8.300 nan 0.000 0.489 294 K N -0.779 119.531 120.400 -0.149 0.000 2.002 294 K HA -0.237 4.102 4.320 0.033 0.000 0.209 294 K C 2.097 178.577 176.600 -0.201 0.000 1.048 294 K CA 2.029 58.148 56.287 -0.279 0.000 0.930 294 K CB -0.559 31.692 32.500 -0.415 0.000 0.714 294 K HN 0.232 nan 8.250 nan 0.000 0.438 295 Y N -0.312 120.024 120.300 0.061 0.000 2.274 295 Y HA -0.146 4.437 4.550 0.054 0.000 0.290 295 Y C 2.074 178.023 175.900 0.083 0.000 1.145 295 Y CA 0.792 58.931 58.100 0.065 0.000 1.203 295 Y CB -0.728 37.782 38.460 0.083 0.000 0.984 295 Y HN 0.160 nan 8.280 nan 0.000 0.533 296 F N -0.045 119.944 119.950 0.064 0.000 2.163 296 F HA -0.110 4.433 4.527 0.025 0.000 0.297 296 F C 1.884 177.652 175.800 -0.053 0.000 1.094 296 F CA 1.145 59.158 58.000 0.022 0.000 1.290 296 F CB -0.578 38.446 39.000 0.040 0.000 1.017 296 F HN -0.071 nan 8.300 nan 0.000 0.483 297 L N 0.066 121.152 121.223 -0.228 0.000 1.994 297 L HA -0.269 4.091 4.340 0.033 0.000 0.208 297 L C 2.564 179.398 176.870 -0.061 0.000 1.071 297 L CA 1.706 56.416 54.840 -0.215 0.000 0.745 297 L CB -1.022 40.911 42.059 -0.210 0.000 0.892 297 L HN 0.190 nan 8.230 nan 0.000 0.431 298 Q N -0.186 119.610 119.800 -0.005 0.000 2.133 298 Q HA -0.227 4.132 4.340 0.033 0.000 0.208 298 Q C 2.261 178.236 176.000 -0.041 0.000 0.991 298 Q CA 1.633 57.450 55.803 0.023 0.000 0.867 298 Q CB -0.598 28.204 28.738 0.105 0.000 0.911 298 Q HN 0.663 nan 8.270 nan 0.000 0.417 299 G N 1.656 110.419 108.800 -0.061 0.000 2.469 299 G HA2 -0.242 3.737 3.960 0.033 0.000 0.220 299 G HA3 -0.242 3.737 3.960 0.033 0.000 0.220 299 G C 1.333 176.128 174.900 -0.174 0.000 1.136 299 G CA 1.137 46.179 45.100 -0.097 0.000 0.759 299 G HN 0.419 nan 8.290 nan 0.000 0.562 300 M N -0.456 118.987 119.600 -0.261 0.000 2.530 300 M HA 0.480 4.980 4.480 0.033 0.000 0.231 300 M C 1.290 177.372 176.300 -0.363 0.000 1.180 300 M CA 0.475 55.609 55.300 -0.278 0.000 0.985 300 M CB 0.212 32.642 32.600 -0.284 0.000 1.623 300 M HN 0.286 nan 8.290 nan 0.000 0.475 301 G N 0.801 109.435 108.800 -0.277 0.000 2.136 301 G HA2 -0.256 3.723 3.960 0.033 0.000 0.242 301 G HA3 -0.256 3.723 3.960 0.033 0.000 0.242 301 G C -0.736 173.935 174.900 -0.381 0.000 0.989 301 G CA -0.270 44.648 45.100 -0.304 0.000 0.682 301 G HN 0.580 nan 8.290 nan 0.000 0.522 302 Y N 0.366 120.645 120.300 -0.036 0.000 2.335 302 Y HA 0.620 5.172 4.550 0.003 0.000 0.339 302 Y C 1.098 176.996 175.900 -0.003 0.000 0.987 302 Y CA -1.305 56.792 58.100 -0.006 0.000 1.140 302 Y CB 1.020 39.522 38.460 0.071 0.000 1.173 302 Y HN 0.104 nan 8.280 nan 0.000 0.486 303 M N 3.713 123.403 119.600 0.151 0.000 2.303 303 M HA 0.269 4.768 4.480 0.033 0.000 0.350 303 M C 0.189 176.546 176.300 0.096 0.000 1.518 303 M CA 0.523 55.876 55.300 0.087 0.000 1.070 303 M CB -0.386 32.245 32.600 0.051 0.000 1.910 303 M HN 0.840 nan 8.290 nan 0.000 0.458 304 A N 0.000 122.866 122.820 0.077 0.000 2.254 304 A HA 0.000 4.340 4.320 0.033 0.000 0.244 304 A CA 0.000 52.076 52.037 0.065 0.000 0.836 304 A CB 0.000 19.024 19.000 0.040 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486