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 1zu4_1_A DATA FIRST_RESID 97 DATA SEQUENCE PMEKAMLKSA FNFSKDIKKL SKKYKQADDE FFEELEDVLI QTDMGMKMVL DATA SEQUENCE KVSNLVRKKT KRDTSFENIK DALVESLYQA YTDNDWXXXX YRIDFKENRL DATA SEQUENCE NIFMLVGVNG TGKTTSLAKM ANYYAELGYK VLIAAADTFR AGATQQLEEW DATA SEQUENCE IKTRLNNKVD LVKANKLNAD PASVVFDAIK KAKEQNYDLL LIDTAGRLQN DATA SEQUENCE KTNLMAELEK MNKIIQQVEK SAPHEVLLVI DATTGQNGVI QAEEFSKVAD DATA SEQUENCE VSGIILTKMD STSKGGIGLA IKELLNIPIK MIGVGEKVDD LLAFDIDQYI DATA SEQUENCE VHLSSGFMQ 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 97 P HA 0.000 nan 4.420 nan 0.000 0.216 97 P C 0.000 177.224 177.300 -0.127 0.000 1.155 97 P CA 0.000 63.058 63.100 -0.069 0.000 0.800 97 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 98 M N 0.792 120.245 119.600 -0.244 0.000 2.319 98 M HA 0.027 4.509 4.480 0.003 0.000 0.265 98 M C 1.989 178.008 176.300 -0.467 0.000 1.068 98 M CA 1.380 56.455 55.300 -0.375 0.000 1.118 98 M CB -0.484 31.802 32.600 -0.524 0.000 1.395 98 M HN 0.320 nan 8.290 nan 0.000 0.435 99 E N 0.573 120.504 120.200 -0.447 0.000 2.072 99 E HA -0.208 4.144 4.350 0.003 0.000 0.191 99 E C 1.758 178.315 176.600 -0.072 0.000 0.985 99 E CA 1.269 57.560 56.400 -0.182 0.000 0.801 99 E CB 0.221 29.883 29.700 -0.064 0.000 0.750 99 E HN 0.406 nan 8.360 nan 0.000 0.452 100 K N 0.230 120.589 120.400 -0.069 0.000 2.097 100 K HA -0.038 4.284 4.320 0.003 0.000 0.205 100 K C 2.049 178.638 176.600 -0.019 0.000 1.050 100 K CA 1.040 57.310 56.287 -0.028 0.000 0.938 100 K CB -0.110 32.378 32.500 -0.021 0.000 0.718 100 K HN 0.118 nan 8.250 nan 0.000 0.442 101 A N 0.769 123.568 122.820 -0.034 0.000 1.933 101 A HA -0.131 4.191 4.320 0.003 0.000 0.218 101 A C 1.801 179.386 177.584 0.001 0.000 1.175 101 A CA 1.434 53.468 52.037 -0.006 0.000 0.628 101 A CB -0.198 18.800 19.000 -0.003 0.000 0.814 101 A HN 0.143 nan 8.150 nan 0.000 0.444 102 M N -0.875 118.712 119.600 -0.021 0.000 2.383 102 M HA 0.214 4.696 4.480 0.003 0.000 0.247 102 M C 1.442 177.760 176.300 0.030 0.000 1.117 102 M CA 0.027 55.318 55.300 -0.016 0.000 0.995 102 M CB -0.308 32.267 32.600 -0.042 0.000 1.480 102 M HN 0.379 nan 8.290 nan 0.000 0.485 103 L N 1.684 122.929 121.223 0.036 0.000 2.012 103 L HA -0.171 4.171 4.340 0.003 0.000 0.210 103 L C 2.251 179.185 176.870 0.108 0.000 1.073 103 L CA 2.132 57.011 54.840 0.064 0.000 0.748 103 L CB -0.421 41.659 42.059 0.035 0.000 0.891 103 L HN 0.202 nan 8.230 nan 0.000 0.431 104 K N -0.929 119.524 120.400 0.088 0.000 2.062 104 K HA -0.089 4.233 4.320 0.003 0.000 0.205 104 K C 2.146 178.852 176.600 0.177 0.000 1.051 104 K CA 1.487 57.846 56.287 0.121 0.000 0.941 104 K CB -0.204 32.342 32.500 0.077 0.000 0.719 104 K HN 0.568 nan 8.250 nan 0.000 0.440 105 S N 0.960 116.732 115.700 0.121 0.000 2.383 105 S HA -0.061 4.411 4.470 0.003 0.000 0.227 105 S C 2.281 176.985 174.600 0.174 0.000 1.026 105 S CA 0.858 59.127 58.200 0.116 0.000 0.981 105 S CB -0.176 63.047 63.200 0.040 0.000 0.818 105 S HN 0.276 nan 8.310 nan 0.000 0.472 106 A N 1.271 124.190 122.820 0.164 0.000 1.930 106 A HA 0.102 4.424 4.320 0.003 0.000 0.217 106 A C 1.921 179.635 177.584 0.216 0.000 1.175 106 A CA 1.274 53.425 52.037 0.191 0.000 0.627 106 A CB -1.044 18.024 19.000 0.113 0.000 0.815 106 A HN 0.548 nan 8.150 nan 0.000 0.443 107 F N 1.277 121.288 119.950 0.102 0.000 2.095 107 F HA -0.224 4.305 4.527 0.004 0.000 0.298 107 F C 1.975 177.848 175.800 0.122 0.000 1.104 107 F CA 2.139 60.195 58.000 0.094 0.000 1.232 107 F CB -0.563 38.475 39.000 0.064 0.000 0.987 107 F HN 0.343 nan 8.300 nan 0.000 0.475 108 N N -0.414 118.388 118.700 0.170 0.000 2.069 108 N HA -0.272 4.471 4.740 0.003 0.000 0.191 108 N C 2.069 177.647 175.510 0.114 0.000 1.031 108 N CA 1.905 55.014 53.050 0.099 0.000 0.852 108 N CB -0.587 38.015 38.487 0.191 0.000 1.018 108 N HN 0.470 nan 8.380 nan 0.000 0.423 109 F N 0.557 120.518 119.950 0.018 0.000 2.102 109 F HA -0.221 4.308 4.527 0.003 0.000 0.298 109 F C 2.629 178.464 175.800 0.059 0.000 1.105 109 F CA 1.281 59.317 58.000 0.060 0.000 1.239 109 F CB -0.264 38.822 39.000 0.143 0.000 0.991 109 F HN 0.193 nan 8.300 nan 0.000 0.474 110 S N -0.061 115.688 115.700 0.082 0.000 2.419 110 S HA -0.239 4.233 4.470 0.003 0.000 0.233 110 S C 2.007 176.516 174.600 -0.152 0.000 1.016 110 S CA 1.188 59.388 58.200 0.001 0.000 0.974 110 S CB -0.605 62.631 63.200 0.060 0.000 0.786 110 S HN 0.466 nan 8.310 nan 0.000 0.492 111 K N 1.125 121.355 120.400 -0.284 0.000 2.026 111 K HA -0.165 4.157 4.320 0.003 0.000 0.208 111 K C 1.333 177.842 176.600 -0.152 0.000 1.048 111 K CA 1.849 57.946 56.287 -0.316 0.000 0.929 111 K CB -0.357 31.855 32.500 -0.480 0.000 0.713 111 K HN 0.313 nan 8.250 nan 0.000 0.439 112 D N 0.817 121.163 120.400 -0.089 0.000 2.117 112 D HA -0.127 4.515 4.640 0.003 0.000 0.198 112 D C 1.919 178.164 176.300 -0.091 0.000 0.982 112 D CA 0.749 54.723 54.000 -0.044 0.000 0.828 112 D CB -0.039 40.788 40.800 0.045 0.000 0.967 112 D HN 0.192 nan 8.370 nan 0.000 0.464 113 I N 0.967 121.422 120.570 -0.192 0.000 2.315 113 I HA -0.192 3.980 4.170 0.003 0.000 0.248 113 I C 2.037 178.087 176.117 -0.112 0.000 1.117 113 I CA 1.077 62.218 61.300 -0.264 0.000 1.404 113 I CB -0.549 37.010 38.000 -0.734 0.000 1.071 113 I HN 0.031 nan 8.210 nan 0.000 0.419 114 K N 0.828 121.167 120.400 -0.103 0.000 2.057 114 K HA -0.213 4.109 4.320 0.003 0.000 0.206 114 K C 2.106 178.647 176.600 -0.099 0.000 1.050 114 K CA 1.279 57.522 56.287 -0.074 0.000 0.935 114 K CB -0.149 32.315 32.500 -0.059 0.000 0.715 114 K HN 0.129 nan 8.250 nan 0.000 0.439 115 K N 1.083 121.431 120.400 -0.086 0.000 2.074 115 K HA -0.192 4.130 4.320 0.003 0.000 0.209 115 K C 2.046 178.591 176.600 -0.091 0.000 1.048 115 K CA 1.151 57.393 56.287 -0.075 0.000 0.926 115 K CB -0.156 32.313 32.500 -0.052 0.000 0.713 115 K HN -0.016 nan 8.250 nan 0.000 0.444 116 L N 1.018 122.189 121.223 -0.087 0.000 2.083 116 L HA -0.175 4.167 4.340 0.003 0.000 0.209 116 L C 2.244 178.958 176.870 -0.260 0.000 1.083 116 L CA 2.233 57.033 54.840 -0.066 0.000 0.752 116 L CB -0.716 41.368 42.059 0.042 0.000 0.899 116 L HN 0.403 nan 8.230 nan 0.000 0.433 117 S N -1.380 113.996 115.700 -0.540 0.000 2.419 117 S HA -0.227 4.246 4.470 0.003 0.000 0.233 117 S C 1.972 176.292 174.600 -0.467 0.000 1.016 117 S CA 1.209 58.781 58.200 -1.047 0.000 0.974 117 S CB -0.522 62.181 63.200 -0.828 0.000 0.786 117 S HN 0.538 nan 8.310 nan 0.000 0.492 118 K N 1.036 121.288 120.400 -0.246 0.000 2.103 118 K HA 0.099 4.421 4.320 0.003 0.000 0.204 118 K C 1.565 178.105 176.600 -0.100 0.000 1.052 118 K CA 1.050 57.254 56.287 -0.139 0.000 0.945 118 K CB -0.077 32.367 32.500 -0.093 0.000 0.722 118 K HN 0.318 nan 8.250 nan 0.000 0.443 119 K N 0.244 120.594 120.400 -0.082 0.000 2.446 119 K HA 0.039 4.361 4.320 0.003 0.000 0.203 119 K C -0.586 175.989 176.600 -0.041 0.000 1.027 119 K CA -0.276 55.980 56.287 -0.052 0.000 1.166 119 K CB 0.175 32.657 32.500 -0.030 0.000 0.869 119 K HN 0.054 nan 8.250 nan 0.000 0.504 120 Y N 1.316 121.486 120.300 -0.217 0.000 2.402 120 Y HA 0.004 4.556 4.550 0.003 0.000 0.333 120 Y C 0.603 176.398 175.900 -0.175 0.000 1.076 120 Y CA 0.530 58.489 58.100 -0.235 0.000 1.299 120 Y CB 0.547 38.722 38.460 -0.475 0.000 1.197 120 Y HN -0.107 nan 8.280 nan 0.000 0.517 121 K N 2.752 122.697 120.400 -0.758 0.000 2.401 121 K HA 0.245 4.567 4.320 0.003 0.000 0.230 121 K C -0.443 175.626 176.600 -0.886 0.000 1.183 121 K CA -0.138 55.793 56.287 -0.592 0.000 0.798 121 K CB 0.454 32.768 32.500 -0.310 0.000 1.455 121 K HN 0.530 nan 8.250 nan 0.000 0.430 122 Q N -0.282 119.049 119.800 -0.783 0.000 2.413 122 Q HA 0.488 4.831 4.340 0.003 0.000 0.276 122 Q C -1.419 174.279 176.000 -0.502 0.000 1.099 122 Q CA -0.616 54.844 55.803 -0.571 0.000 0.814 122 Q CB 2.156 30.754 28.738 -0.233 0.000 1.379 122 Q HN 0.330 nan 8.270 nan 0.000 0.436 123 A N 2.490 125.158 122.820 -0.254 0.000 3.048 123 A HA 0.140 4.462 4.320 0.003 0.000 0.264 123 A C -0.495 177.222 177.584 0.222 0.000 1.796 123 A CA -0.149 51.808 52.037 -0.134 0.000 1.445 123 A CB -1.063 17.933 19.000 -0.007 0.000 1.074 123 A HN 0.585 nan 8.150 nan 0.000 0.621 124 D N -1.136 119.397 120.400 0.221 0.000 2.487 124 D HA 0.266 4.908 4.640 0.003 0.000 0.262 124 D C 0.214 176.762 176.300 0.413 0.000 1.130 124 D CA -0.785 53.379 54.000 0.272 0.000 1.038 124 D CB 0.375 41.249 40.800 0.124 0.000 1.142 124 D HN 0.034 nan 8.370 nan 0.000 0.575 125 D N -0.334 120.249 120.400 0.305 0.000 2.116 125 D HA -0.212 4.430 4.640 0.003 0.000 0.193 125 D C 1.506 177.942 176.300 0.226 0.000 0.998 125 D CA 1.361 55.529 54.000 0.279 0.000 0.836 125 D CB -0.107 40.784 40.800 0.152 0.000 0.951 125 D HN 0.686 nan 8.370 nan 0.000 0.449 126 E N -0.668 119.628 120.200 0.159 0.000 2.118 126 E HA -0.191 4.161 4.350 0.003 0.000 0.195 126 E C 1.970 178.637 176.600 0.112 0.000 0.992 126 E CA 0.519 56.985 56.400 0.110 0.000 0.804 126 E CB -0.166 29.581 29.700 0.078 0.000 0.741 126 E HN 0.247 nan 8.360 nan 0.000 0.458 127 F N 0.162 120.120 119.950 0.014 0.000 2.134 127 F HA -0.181 4.347 4.527 0.003 0.000 0.299 127 F C 1.600 177.329 175.800 -0.118 0.000 1.097 127 F CA 1.422 59.383 58.000 -0.064 0.000 1.264 127 F CB -0.487 38.443 39.000 -0.117 0.000 1.001 127 F HN -0.015 nan 8.300 nan 0.000 0.479 128 F N 1.154 121.010 119.950 -0.158 0.000 2.269 128 F HA -0.140 4.390 4.527 0.004 0.000 0.301 128 F C 2.320 177.995 175.800 -0.209 0.000 1.082 128 F CA 1.644 59.489 58.000 -0.258 0.000 1.360 128 F CB -0.651 38.332 39.000 -0.028 0.000 1.041 128 F HN 0.074 nan 8.300 nan 0.000 0.512 129 E N -0.049 120.158 120.200 0.012 0.000 2.072 129 E HA -0.174 4.178 4.350 0.003 0.000 0.191 129 E C 2.126 178.683 176.600 -0.072 0.000 0.985 129 E CA 1.137 57.532 56.400 -0.007 0.000 0.801 129 E CB -0.131 29.580 29.700 0.018 0.000 0.750 129 E HN 0.358 nan 8.360 nan 0.000 0.452 130 E N 0.759 120.875 120.200 -0.139 0.000 2.072 130 E HA -0.166 4.187 4.350 0.003 0.000 0.191 130 E C 2.243 178.720 176.600 -0.206 0.000 0.985 130 E CA 0.548 56.864 56.400 -0.139 0.000 0.801 130 E CB -0.285 29.351 29.700 -0.107 0.000 0.750 130 E HN 0.168 nan 8.360 nan 0.000 0.452 131 L N 1.761 122.725 121.223 -0.431 0.000 2.046 131 L HA -0.162 4.180 4.340 0.003 0.000 0.208 131 L C 1.972 178.768 176.870 -0.123 0.000 1.077 131 L CA 1.821 56.445 54.840 -0.361 0.000 0.747 131 L CB -0.294 41.383 42.059 -0.638 0.000 0.896 131 L HN 0.011 nan 8.230 nan 0.000 0.432 132 E N -0.648 119.503 120.200 -0.081 0.000 2.110 132 E HA -0.271 4.081 4.350 0.003 0.000 0.193 132 E C 1.796 178.394 176.600 -0.004 0.000 0.988 132 E CA 1.351 57.746 56.400 -0.007 0.000 0.804 132 E CB -0.130 29.578 29.700 0.013 0.000 0.745 132 E HN 0.623 nan 8.360 nan 0.000 0.458 133 D N -0.228 120.160 120.400 -0.020 0.000 2.117 133 D HA -0.142 4.500 4.640 0.003 0.000 0.197 133 D C 1.842 178.149 176.300 0.011 0.000 0.987 133 D CA 0.879 54.876 54.000 -0.005 0.000 0.829 133 D CB 0.155 40.949 40.800 -0.010 0.000 0.961 133 D HN -0.053 nan 8.370 nan 0.000 0.460 134 V N 0.477 120.398 119.914 0.012 0.000 2.332 134 V HA -0.232 3.890 4.120 0.003 0.000 0.248 134 V C 2.579 178.730 176.094 0.095 0.000 1.055 134 V CA 1.283 63.621 62.300 0.063 0.000 1.038 134 V CB -0.501 31.362 31.823 0.068 0.000 0.651 134 V HN 0.337 nan 8.190 nan 0.000 0.450 135 L N -0.824 120.443 121.223 0.075 0.000 2.131 135 L HA -0.162 4.180 4.340 0.003 0.000 0.210 135 L C 2.344 179.221 176.870 0.012 0.000 1.092 135 L CA 1.493 56.365 54.840 0.052 0.000 0.759 135 L CB -0.489 41.604 42.059 0.056 0.000 0.903 135 L HN 0.279 nan 8.230 nan 0.000 0.435 136 I N -0.442 120.139 120.570 0.018 0.000 2.226 136 I HA -0.322 3.850 4.170 0.003 0.000 0.245 136 I C 2.437 178.559 176.117 0.009 0.000 1.100 136 I CA 1.366 62.672 61.300 0.012 0.000 1.374 136 I CB -0.223 37.785 38.000 0.013 0.000 1.057 136 I HN 0.328 nan 8.210 nan 0.000 0.413 137 Q N -0.172 119.640 119.800 0.019 0.000 2.369 137 Q HA -0.148 4.194 4.340 0.003 0.000 0.206 137 Q C 2.076 178.082 176.000 0.009 0.000 0.963 137 Q CA 1.673 57.490 55.803 0.024 0.000 0.894 137 Q CB -0.163 28.601 28.738 0.043 0.000 0.965 137 Q HN 0.633 nan 8.270 nan 0.000 0.475 138 T N -2.169 112.366 114.554 -0.032 0.000 3.072 138 T HA -0.109 4.243 4.350 0.003 0.000 0.266 138 T C 0.228 174.904 174.700 -0.040 0.000 1.127 138 T CA 0.667 62.712 62.100 -0.092 0.000 1.107 138 T CB -0.030 68.682 68.868 -0.259 0.000 0.910 138 T HN 0.168 nan 8.240 nan 0.000 0.513 139 D N 0.851 121.242 120.400 -0.014 0.000 2.837 139 D HA -0.204 4.438 4.640 0.003 0.000 0.230 139 D C 0.846 177.149 176.300 0.006 0.000 1.152 139 D CA 1.086 55.088 54.000 0.003 0.000 0.736 139 D CB -1.859 38.949 40.800 0.013 0.000 1.084 139 D HN 0.756 nan 8.370 nan 0.000 0.429 140 M N -1.766 117.832 119.600 -0.003 0.000 2.476 140 M HA 0.200 4.682 4.480 0.003 0.000 0.262 140 M C 1.116 177.424 176.300 0.014 0.000 1.079 140 M CA 1.632 56.940 55.300 0.012 0.000 1.104 140 M CB 0.259 32.865 32.600 0.010 0.000 1.409 140 M HN 0.177 nan 8.290 nan 0.000 0.467 141 G N 0.729 109.534 108.800 0.009 0.000 2.663 141 G HA2 -0.177 3.785 3.960 0.003 0.000 0.686 141 G HA3 -0.177 3.785 3.960 0.003 0.000 0.686 141 G C -0.113 174.791 174.900 0.007 0.000 1.246 141 G CA -0.217 44.888 45.100 0.007 0.000 0.795 141 G HN 0.356 nan 8.290 nan 0.000 0.627 142 M N 0.389 119.992 119.600 0.005 0.000 2.082 142 M HA -0.127 4.355 4.480 0.003 0.000 0.258 142 M C 2.694 178.996 176.300 0.003 0.000 1.069 142 M CA 2.340 57.643 55.300 0.005 0.000 1.102 142 M CB -0.429 32.173 32.600 0.002 0.000 1.336 142 M HN 0.652 nan 8.290 nan 0.000 0.404 143 K N -0.320 120.080 120.400 -0.001 0.000 2.097 143 K HA -0.070 4.252 4.320 0.003 0.000 0.205 143 K C 2.038 178.637 176.600 -0.002 0.000 1.050 143 K CA 1.074 57.358 56.287 -0.005 0.000 0.938 143 K CB -0.111 32.383 32.500 -0.012 0.000 0.718 143 K HN 0.316 nan 8.250 nan 0.000 0.442 144 M N 0.651 120.253 119.600 0.003 0.000 2.132 144 M HA -0.109 4.373 4.480 0.003 0.000 0.263 144 M C 2.354 178.668 176.300 0.024 0.000 1.065 144 M CA 1.154 56.462 55.300 0.013 0.000 1.122 144 M CB -0.660 31.953 32.600 0.022 0.000 1.365 144 M HN -0.083 nan 8.290 nan 0.000 0.411 145 V N 0.878 120.804 119.914 0.021 0.000 2.252 145 V HA -0.288 3.834 4.120 0.003 0.000 0.249 145 V C 2.507 178.619 176.094 0.029 0.000 1.056 145 V CA 1.846 64.163 62.300 0.028 0.000 1.022 145 V CB -0.972 30.863 31.823 0.021 0.000 0.641 145 V HN 0.385 nan 8.190 nan 0.000 0.445 146 L N 0.185 121.418 121.223 0.016 0.000 2.017 146 L HA -0.199 4.143 4.340 0.003 0.000 0.208 146 L C 2.481 179.354 176.870 0.006 0.000 1.073 146 L CA 2.355 57.200 54.840 0.008 0.000 0.745 146 L CB -0.679 41.379 42.059 -0.001 0.000 0.894 146 L HN 0.246 nan 8.230 nan 0.000 0.432 147 K N -1.106 119.299 120.400 0.007 0.000 2.057 147 K HA -0.139 4.183 4.320 0.003 0.000 0.207 147 K C 1.886 178.502 176.600 0.027 0.000 1.049 147 K CA 1.801 58.092 56.287 0.006 0.000 0.931 147 K CB -0.087 32.411 32.500 -0.003 0.000 0.714 147 K HN 0.310 nan 8.250 nan 0.000 0.440 148 V N 0.341 120.284 119.914 0.048 0.000 2.307 148 V HA -0.206 3.916 4.120 0.003 0.000 0.245 148 V C 2.349 178.501 176.094 0.096 0.000 1.045 148 V CA 1.981 64.330 62.300 0.082 0.000 1.024 148 V CB -0.317 31.566 31.823 0.100 0.000 0.651 148 V HN 0.426 nan 8.190 nan 0.000 0.449 149 S N 0.116 115.869 115.700 0.088 0.000 2.370 149 S HA -0.275 4.197 4.470 0.003 0.000 0.226 149 S C 1.817 176.426 174.600 0.014 0.000 1.033 149 S CA 2.435 60.703 58.200 0.113 0.000 1.011 149 S CB -0.603 62.652 63.200 0.092 0.000 0.852 149 S HN 0.746 nan 8.310 nan 0.000 0.457 150 N N 0.413 119.098 118.700 -0.025 0.000 2.120 150 N HA -0.020 4.722 4.740 0.003 0.000 0.188 150 N C 1.817 177.302 175.510 -0.041 0.000 1.024 150 N CA 1.367 54.373 53.050 -0.073 0.000 0.852 150 N CB -0.245 38.212 38.487 -0.051 0.000 1.003 150 N HN 0.316 nan 8.380 nan 0.000 0.424 151 L N 0.599 121.830 121.223 0.013 0.000 2.012 151 L HA -0.193 4.149 4.340 0.003 0.000 0.210 151 L C 2.244 179.161 176.870 0.077 0.000 1.073 151 L CA 1.012 55.878 54.840 0.043 0.000 0.748 151 L CB -0.478 41.620 42.059 0.064 0.000 0.891 151 L HN 0.081 nan 8.230 nan 0.000 0.431 152 V N -0.169 119.825 119.914 0.133 0.000 2.343 152 V HA -0.314 3.808 4.120 0.003 0.000 0.247 152 V C 2.632 178.881 176.094 0.258 0.000 1.051 152 V CA 2.123 64.565 62.300 0.237 0.000 1.036 152 V CB -0.688 31.359 31.823 0.374 0.000 0.654 152 V HN 0.475 nan 8.190 nan 0.000 0.451 153 R N 0.495 121.015 120.500 0.034 0.000 2.096 153 R HA -0.211 4.131 4.340 0.003 0.000 0.235 153 R C 2.284 178.547 176.300 -0.062 0.000 1.127 153 R CA 1.993 57.926 56.100 -0.278 0.000 0.968 153 R CB -0.261 29.527 30.300 -0.853 0.000 0.861 153 R HN 0.461 nan 8.270 nan 0.000 0.440 154 K N 0.422 120.805 120.400 -0.029 0.000 2.097 154 K HA -0.082 4.240 4.320 0.003 0.000 0.205 154 K C 1.525 178.147 176.600 0.037 0.000 1.050 154 K CA 1.489 57.776 56.287 -0.001 0.000 0.938 154 K CB 0.195 32.695 32.500 -0.001 0.000 0.718 154 K HN 0.099 nan 8.250 nan 0.000 0.442 155 K N 0.061 120.500 120.400 0.065 0.000 2.432 155 K HA -0.013 4.309 4.320 0.003 0.000 0.196 155 K C 0.259 176.908 176.600 0.082 0.000 1.038 155 K CA 0.928 57.256 56.287 0.069 0.000 0.986 155 K CB 0.426 32.972 32.500 0.077 0.000 0.782 155 K HN 0.324 nan 8.250 nan 0.000 0.485 156 T N -1.848 112.777 114.554 0.119 0.000 2.907 156 T HA 0.485 4.837 4.350 0.003 0.000 0.290 156 T C -0.617 174.164 174.700 0.136 0.000 1.066 156 T CA -1.193 60.988 62.100 0.136 0.000 1.012 156 T CB 2.284 71.278 68.868 0.211 0.000 1.184 156 T HN -0.316 nan 8.240 nan 0.000 0.522 157 K N 0.256 120.726 120.400 0.116 0.000 2.352 157 K HA 0.432 4.754 4.320 0.003 0.000 0.240 157 K C 1.549 178.218 176.600 0.115 0.000 1.017 157 K CA -1.153 55.197 56.287 0.105 0.000 0.851 157 K CB 1.829 34.367 32.500 0.064 0.000 1.261 157 K HN 0.863 nan 8.250 nan 0.000 0.451 158 R N 0.458 121.018 120.500 0.100 0.000 2.127 158 R HA -0.129 4.213 4.340 0.003 0.000 0.238 158 R C 0.598 176.906 176.300 0.013 0.000 1.134 158 R CA 2.183 58.322 56.100 0.066 0.000 0.975 158 R CB -0.275 30.054 30.300 0.049 0.000 0.865 158 R HN 0.646 nan 8.270 nan 0.000 0.447 159 D N 0.414 120.828 120.400 0.024 0.000 2.340 159 D HA -0.024 4.618 4.640 0.003 0.000 0.220 159 D C -0.290 176.035 176.300 0.041 0.000 1.039 159 D CA 0.056 54.064 54.000 0.015 0.000 0.866 159 D CB -0.089 40.718 40.800 0.012 0.000 0.913 159 D HN 0.022 nan 8.370 nan 0.000 0.523 160 T N 1.901 116.490 114.554 0.058 0.000 2.934 160 T HA 0.099 4.451 4.350 0.003 0.000 0.306 160 T C 0.739 175.497 174.700 0.096 0.000 1.042 160 T CA -0.058 62.075 62.100 0.054 0.000 1.145 160 T CB 0.963 69.854 68.868 0.038 0.000 0.982 160 T HN 0.278 nan 8.240 nan 0.000 0.544 161 S N 2.829 118.565 115.700 0.059 0.000 2.579 161 S HA 0.135 4.607 4.470 0.003 0.000 0.275 161 S C 0.979 175.583 174.600 0.008 0.000 1.345 161 S CA -0.785 57.467 58.200 0.087 0.000 1.031 161 S CB 0.108 63.332 63.200 0.039 0.000 0.892 161 S HN 0.566 nan 8.310 nan 0.000 0.529 162 F N 1.387 121.228 119.950 -0.181 0.000 2.333 162 F HA -0.046 4.483 4.527 0.004 0.000 0.300 162 F C 2.253 177.881 175.800 -0.287 0.000 1.083 162 F CA 1.521 59.212 58.000 -0.514 0.000 1.395 162 F CB -0.270 38.374 39.000 -0.594 0.000 1.056 162 F HN 0.671 nan 8.300 nan 0.000 0.529 163 E N 0.088 120.198 120.200 -0.150 0.000 2.106 163 E HA -0.180 4.173 4.350 0.003 0.000 0.192 163 E C 1.847 178.337 176.600 -0.184 0.000 0.984 163 E CA 0.905 57.215 56.400 -0.151 0.000 0.806 163 E CB -0.462 29.210 29.700 -0.046 0.000 0.750 163 E HN 0.433 nan 8.360 nan 0.000 0.458 164 N N 0.535 119.144 118.700 -0.152 0.000 2.396 164 N HA -0.049 4.693 4.740 0.003 0.000 0.180 164 N C 1.888 177.303 175.510 -0.158 0.000 1.028 164 N CA 0.353 53.334 53.050 -0.115 0.000 0.893 164 N CB -0.054 38.399 38.487 -0.056 0.000 0.967 164 N HN 0.143 nan 8.380 nan 0.000 0.440 165 I N 1.456 121.844 120.570 -0.304 0.000 2.252 165 I HA -0.202 3.970 4.170 0.003 0.000 0.245 165 I C 2.056 177.985 176.117 -0.313 0.000 1.102 165 I CA 1.122 62.225 61.300 -0.328 0.000 1.385 165 I CB 0.002 37.658 38.000 -0.573 0.000 1.064 165 I HN -0.015 nan 8.210 nan 0.000 0.414 166 K N 0.329 120.449 120.400 -0.465 0.000 2.063 166 K HA -0.203 4.119 4.320 0.003 0.000 0.208 166 K C 1.713 178.292 176.600 -0.034 0.000 1.048 166 K CA 1.670 57.800 56.287 -0.262 0.000 0.928 166 K CB -0.233 32.144 32.500 -0.204 0.000 0.713 166 K HN 0.276 nan 8.250 nan 0.000 0.442 167 D N 0.472 120.834 120.400 -0.064 0.000 2.144 167 D HA -0.109 4.533 4.640 0.003 0.000 0.200 167 D C 1.858 178.165 176.300 0.012 0.000 0.978 167 D CA 1.234 55.222 54.000 -0.019 0.000 0.833 167 D CB -0.202 40.576 40.800 -0.037 0.000 0.961 167 D HN 0.206 nan 8.370 nan 0.000 0.470 168 A N 0.920 123.742 122.820 0.003 0.000 1.883 168 A HA -0.167 4.156 4.320 0.003 0.000 0.217 168 A C 2.155 179.792 177.584 0.087 0.000 1.186 168 A CA 1.162 53.227 52.037 0.046 0.000 0.624 168 A CB -0.755 18.277 19.000 0.054 0.000 0.822 168 A HN 0.254 nan 8.150 nan 0.000 0.444 169 L N -0.031 121.240 121.223 0.080 0.000 2.046 169 L HA -0.092 4.250 4.340 0.003 0.000 0.208 169 L C 2.389 179.378 176.870 0.199 0.000 1.077 169 L CA 1.912 56.835 54.840 0.137 0.000 0.747 169 L CB -0.651 41.456 42.059 0.079 0.000 0.896 169 L HN 0.151 nan 8.230 nan 0.000 0.432 170 V N 0.030 120.058 119.914 0.191 0.000 2.287 170 V HA -0.336 3.786 4.120 0.003 0.000 0.248 170 V C 2.624 178.814 176.094 0.160 0.000 1.053 170 V CA 2.146 64.553 62.300 0.179 0.000 1.027 170 V CB -0.729 31.145 31.823 0.086 0.000 0.646 170 V HN 0.639 nan 8.190 nan 0.000 0.447 171 E N 0.055 120.327 120.200 0.119 0.000 2.110 171 E HA -0.189 4.163 4.350 0.003 0.000 0.193 171 E C 2.242 178.963 176.600 0.201 0.000 0.988 171 E CA 1.521 57.999 56.400 0.130 0.000 0.804 171 E CB -0.083 29.662 29.700 0.075 0.000 0.745 171 E HN 0.608 nan 8.360 nan 0.000 0.458 172 S N 0.493 116.296 115.700 0.171 0.000 2.428 172 S HA -0.059 4.413 4.470 0.003 0.000 0.230 172 S C 1.880 176.587 174.600 0.178 0.000 1.014 172 S CA 0.560 58.857 58.200 0.161 0.000 0.957 172 S CB -0.091 63.194 63.200 0.142 0.000 0.784 172 S HN 0.247 nan 8.310 nan 0.000 0.499 173 L N -0.173 121.180 121.223 0.216 0.000 2.005 173 L HA -0.096 4.246 4.340 0.003 0.000 0.207 173 L C 2.342 179.357 176.870 0.241 0.000 1.072 173 L CA 1.582 56.557 54.840 0.225 0.000 0.744 173 L CB -0.630 41.586 42.059 0.261 0.000 0.895 173 L HN 0.319 nan 8.230 nan 0.000 0.433 174 Y N 0.900 121.284 120.300 0.140 0.000 2.128 174 Y HA -0.331 4.221 4.550 0.002 0.000 0.284 174 Y C 2.685 178.673 175.900 0.147 0.000 1.154 174 Y CA 1.796 59.975 58.100 0.132 0.000 1.149 174 Y CB -0.250 38.261 38.460 0.085 0.000 0.976 174 Y HN 0.178 nan 8.280 nan 0.000 0.505 175 Q N -0.124 119.779 119.800 0.173 0.000 2.170 175 Q HA -0.172 4.170 4.340 0.003 0.000 0.203 175 Q C 2.507 178.494 176.000 -0.021 0.000 0.976 175 Q CA 1.172 57.002 55.803 0.044 0.000 0.858 175 Q CB -0.344 28.474 28.738 0.133 0.000 0.907 175 Q HN 0.653 nan 8.270 nan 0.000 0.433 176 A N 0.242 123.083 122.820 0.035 0.000 1.902 176 A HA -0.219 4.103 4.320 0.003 0.000 0.217 176 A C 1.859 179.424 177.584 -0.032 0.000 1.181 176 A CA 1.269 53.314 52.037 0.013 0.000 0.623 176 A CB -0.747 18.289 19.000 0.061 0.000 0.818 176 A HN 0.490 nan 8.150 nan 0.000 0.443 177 Y N 1.451 121.675 120.300 -0.127 0.000 2.184 177 Y HA -0.163 4.389 4.550 0.003 0.000 0.290 177 Y C 2.781 178.500 175.900 -0.302 0.000 1.129 177 Y CA 2.332 60.331 58.100 -0.170 0.000 1.144 177 Y CB -0.261 38.147 38.460 -0.087 0.000 0.995 177 Y HN 0.416 nan 8.280 nan 0.000 0.513 178 T N -2.293 112.169 114.554 -0.154 0.000 3.118 178 T HA -0.053 4.299 4.350 0.003 0.000 0.260 178 T C 0.492 175.028 174.700 -0.273 0.000 1.139 178 T CA 0.472 62.440 62.100 -0.221 0.000 1.085 178 T CB -0.544 68.123 68.868 -0.335 0.000 0.934 178 T HN 0.232 nan 8.240 nan 0.000 0.518 179 D N 3.272 123.513 120.400 -0.264 0.000 2.398 179 D HA 0.244 4.886 4.640 0.003 0.000 0.250 179 D C -0.142 175.937 176.300 -0.368 0.000 1.287 179 D CA -0.257 53.603 54.000 -0.234 0.000 0.992 179 D CB -0.641 40.069 40.800 -0.150 0.000 1.071 179 D HN 0.734 nan 8.370 nan 0.000 0.514 180 N N 0.452 118.902 118.700 -0.416 0.000 3.046 180 N HA 0.145 4.887 4.740 0.003 0.000 0.243 180 N C -0.443 174.853 175.510 -0.356 0.000 1.452 180 N CA -0.829 51.878 53.050 -0.572 0.000 0.882 180 N CB 0.565 38.237 38.487 -1.360 0.000 1.425 180 N HN -0.016 nan 8.380 nan 0.000 0.517 181 D N -1.550 118.706 120.400 -0.241 0.000 2.349 181 D HA -0.002 4.640 4.640 0.003 0.000 0.224 181 D C -0.432 175.949 176.300 0.136 0.000 1.029 181 D CA 0.020 54.010 54.000 -0.017 0.000 0.879 181 D CB -0.055 40.777 40.800 0.053 0.000 0.906 181 D HN 0.351 nan 8.370 nan 0.000 0.528 188 R N 2.220 122.866 120.500 0.243 0.000 2.528 188 R HA 0.538 4.880 4.340 0.003 0.000 0.271 188 R C -0.480 175.877 176.300 0.095 0.000 1.056 188 R CA -0.485 55.717 56.100 0.170 0.000 1.117 188 R CB 0.517 30.910 30.300 0.155 0.000 1.085 188 R HN -0.004 nan 8.270 nan 0.000 0.530 189 I N 2.079 122.711 120.570 0.103 0.000 2.517 189 I HA -0.013 4.159 4.170 0.003 0.000 0.285 189 I C 0.066 176.276 176.117 0.156 0.000 1.106 189 I CA -0.016 61.329 61.300 0.076 0.000 1.402 189 I CB 0.350 38.441 38.000 0.152 0.000 1.399 189 I HN 0.758 nan 8.210 nan 0.000 0.535 190 D N 7.217 127.679 120.400 0.103 0.000 2.545 190 D HA 0.076 4.718 4.640 0.003 0.000 0.227 190 D C -0.809 175.630 176.300 0.232 0.000 1.150 190 D CA 0.079 54.160 54.000 0.135 0.000 1.046 190 D CB -0.558 40.295 40.800 0.089 0.000 1.098 190 D HN 0.272 nan 8.370 nan 0.000 0.502 191 F N 3.012 123.026 119.950 0.106 0.000 2.449 191 F HA 0.392 4.921 4.527 0.003 0.000 0.342 191 F C -0.388 175.380 175.800 -0.053 0.000 1.127 191 F CA -0.823 57.188 58.000 0.019 0.000 0.975 191 F CB 0.880 39.914 39.000 0.057 0.000 1.146 191 F HN -0.184 nan 8.300 nan 0.000 0.444 192 K N 5.117 125.294 120.400 -0.372 0.000 2.318 192 K HA 0.252 4.574 4.320 0.003 0.000 0.249 192 K C 0.428 176.904 176.600 -0.206 0.000 0.942 192 K CA -0.743 55.451 56.287 -0.155 0.000 0.808 192 K CB 1.792 34.183 32.500 -0.181 0.000 1.189 192 K HN 0.596 nan 8.250 nan 0.000 0.428 193 E N 1.067 121.288 120.200 0.035 0.000 2.106 193 E HA -0.150 4.202 4.350 0.003 0.000 0.192 193 E C 0.623 177.231 176.600 0.013 0.000 0.984 193 E CA 1.345 57.816 56.400 0.117 0.000 0.806 193 E CB -0.031 29.773 29.700 0.174 0.000 0.750 193 E HN 0.566 nan 8.360 nan 0.000 0.458 194 N N 0.763 119.441 118.700 -0.036 0.000 2.327 194 N HA 0.020 4.762 4.740 0.003 0.000 0.231 194 N C 0.188 175.652 175.510 -0.076 0.000 1.130 194 N CA -0.139 52.891 53.050 -0.034 0.000 0.845 194 N CB 0.100 38.578 38.487 -0.014 0.000 1.073 194 N HN 0.100 nan 8.380 nan 0.000 0.496 195 R N -1.742 118.671 120.500 -0.145 0.000 2.766 195 R HA 0.485 4.827 4.340 0.003 0.000 0.270 195 R C -1.586 174.590 176.300 -0.207 0.000 1.035 195 R CA -1.119 54.886 56.100 -0.159 0.000 0.911 195 R CB 0.296 30.486 30.300 -0.182 0.000 1.243 195 R HN 0.008 nan 8.270 nan 0.000 0.460 196 L N 2.427 123.566 121.223 -0.140 0.000 2.312 196 L HA 0.353 4.695 4.340 0.003 0.000 0.287 196 L C -0.955 175.813 176.870 -0.170 0.000 1.091 196 L CA -0.246 54.509 54.840 -0.140 0.000 0.846 196 L CB 0.293 42.318 42.059 -0.058 0.000 1.219 196 L HN 0.498 nan 8.230 nan 0.000 0.439 197 N N 6.531 124.990 118.700 -0.403 0.000 2.520 197 N HA 0.335 5.077 4.740 0.003 0.000 0.273 197 N C -0.753 174.601 175.510 -0.260 0.000 1.155 197 N CA 0.113 52.896 53.050 -0.446 0.000 0.967 197 N CB 1.510 39.361 38.487 -1.061 0.000 1.092 197 N HN 0.552 nan 8.380 nan 0.000 0.457 198 I N 2.685 123.325 120.570 0.117 0.000 2.468 198 I HA 0.358 4.530 4.170 0.003 0.000 0.285 198 I C -0.744 175.497 176.117 0.207 0.000 1.039 198 I CA -0.470 60.803 61.300 -0.045 0.000 1.074 198 I CB 1.101 39.050 38.000 -0.086 0.000 1.228 198 I HN 0.241 nan 8.210 nan 0.000 0.436 199 F N 5.763 125.701 119.950 -0.020 0.000 2.482 199 F HA 0.588 5.117 4.527 0.003 0.000 0.331 199 F C 0.086 175.869 175.800 -0.027 0.000 1.115 199 F CA -1.077 56.913 58.000 -0.016 0.000 0.955 199 F CB 2.088 41.087 39.000 -0.001 0.000 1.136 199 F HN 0.182 nan 8.300 nan 0.000 0.452 200 M N 4.564 124.261 119.600 0.161 0.000 2.318 200 M HA 0.438 4.920 4.480 0.003 0.000 0.347 200 M C -0.924 175.404 176.300 0.047 0.000 1.175 200 M CA -0.766 54.580 55.300 0.077 0.000 1.075 200 M CB 1.875 34.499 32.600 0.040 0.000 1.614 200 M HN 0.333 nan 8.290 nan 0.000 0.456 201 L N 3.683 124.922 121.223 0.026 0.000 2.307 201 L HA 0.745 5.087 4.340 0.003 0.000 0.284 201 L C -0.214 176.635 176.870 -0.034 0.000 1.023 201 L CA -0.632 54.199 54.840 -0.015 0.000 0.810 201 L CB 1.532 43.578 42.059 -0.021 0.000 1.231 201 L HN 0.641 nan 8.230 nan 0.000 0.423 202 V N -0.159 119.707 119.914 -0.080 0.000 3.158 202 V HA 1.111 5.233 4.120 0.003 0.000 0.311 202 V C -0.174 175.680 176.094 -0.401 0.000 1.181 202 V CA -0.245 61.982 62.300 -0.123 0.000 1.054 202 V CB 1.822 33.681 31.823 0.061 0.000 1.085 202 V HN 0.972 nan 8.190 nan 0.000 0.446 203 G N -0.703 107.562 108.800 -0.891 0.000 2.351 203 G HA2 0.396 4.358 3.960 0.003 0.000 0.353 203 G HA3 0.396 4.358 3.960 0.003 0.000 0.353 203 G C -1.155 173.193 174.900 -0.920 0.000 1.358 203 G CA -0.118 44.189 45.100 -1.322 0.000 0.995 203 G HN 1.813 nan 8.290 nan 0.000 0.611 204 V N 0.655 120.198 119.914 -0.617 0.000 2.715 204 V HA 0.346 4.468 4.120 0.003 0.000 0.299 204 V C 1.060 177.067 176.094 -0.146 0.000 1.054 204 V CA -0.183 62.014 62.300 -0.172 0.000 1.077 204 V CB 0.245 32.045 31.823 -0.038 0.000 0.972 204 V HN 0.765 nan 8.190 nan 0.000 0.484 205 N N 4.548 123.195 118.700 -0.089 0.000 2.345 205 N HA 0.328 5.070 4.740 0.003 0.000 0.243 205 N C 1.048 176.527 175.510 -0.052 0.000 1.246 205 N CA 0.707 53.716 53.050 -0.069 0.000 0.863 205 N CB 0.230 38.676 38.487 -0.067 0.000 1.096 205 N HN 1.193 nan 8.380 nan 0.000 0.446 206 G N -0.192 108.589 108.800 -0.032 0.000 2.143 206 G HA2 -0.313 3.649 3.960 0.003 0.000 0.248 206 G HA3 -0.313 3.649 3.960 0.003 0.000 0.248 206 G C 0.725 175.609 174.900 -0.027 0.000 0.991 206 G CA 0.730 45.820 45.100 -0.017 0.000 0.689 206 G HN 0.722 nan 8.290 nan 0.000 0.522 207 T N -2.834 111.688 114.554 -0.053 0.000 3.044 207 T HA 0.472 4.824 4.350 0.003 0.000 0.250 207 T C 1.953 176.622 174.700 -0.052 0.000 1.081 207 T CA 1.299 63.362 62.100 -0.061 0.000 1.040 207 T CB 0.721 69.526 68.868 -0.105 0.000 0.962 207 T HN 2.123 nan 8.240 nan 0.000 0.506 208 G N 1.717 110.491 108.800 -0.042 0.000 2.151 208 G HA2 -0.193 3.769 3.960 0.003 0.000 0.156 208 G HA3 -0.193 3.769 3.960 0.003 0.000 0.156 208 G C 0.602 175.468 174.900 -0.057 0.000 1.017 208 G CA 0.095 45.176 45.100 -0.032 0.000 0.686 208 G HN 0.480 nan 8.290 nan 0.000 0.503 209 K N -0.114 120.246 120.400 -0.067 0.000 2.026 209 K HA -0.106 4.216 4.320 0.003 0.000 0.208 209 K C 2.885 179.438 176.600 -0.078 0.000 1.048 209 K CA 2.087 58.327 56.287 -0.078 0.000 0.929 209 K CB -0.355 32.098 32.500 -0.078 0.000 0.713 209 K HN 0.580 nan 8.250 nan 0.000 0.439 210 T N -1.142 113.378 114.554 -0.058 0.000 2.857 210 T HA -0.085 4.267 4.350 0.003 0.000 0.266 210 T C 2.131 176.713 174.700 -0.196 0.000 1.048 210 T CA 1.601 63.656 62.100 -0.076 0.000 1.139 210 T CB -0.578 68.289 68.868 -0.002 0.000 0.874 210 T HN 0.018 nan 8.240 nan 0.000 0.455 211 T N 2.115 116.569 114.554 -0.166 0.000 2.684 211 T HA -0.095 4.257 4.350 0.003 0.000 0.267 211 T C 2.382 176.861 174.700 -0.368 0.000 1.036 211 T CA 1.804 63.714 62.100 -0.317 0.000 1.148 211 T CB -0.695 68.146 68.868 -0.045 0.000 0.863 211 T HN 0.471 nan 8.240 nan 0.000 0.436 212 S N 1.030 116.613 115.700 -0.196 0.000 2.383 212 S HA 0.047 4.519 4.470 0.003 0.000 0.227 212 S C 1.959 176.471 174.600 -0.147 0.000 1.026 212 S CA 0.648 58.758 58.200 -0.151 0.000 0.981 212 S CB -0.404 62.737 63.200 -0.098 0.000 0.818 212 S HN 0.378 nan 8.310 nan 0.000 0.472 213 L N 1.285 122.421 121.223 -0.144 0.000 2.093 213 L HA -0.057 4.285 4.340 0.003 0.000 0.208 213 L C 2.414 179.208 176.870 -0.127 0.000 1.085 213 L CA 1.344 56.131 54.840 -0.088 0.000 0.755 213 L CB -0.549 41.471 42.059 -0.065 0.000 0.904 213 L HN 0.308 nan 8.230 nan 0.000 0.435 214 A N -0.001 122.640 122.820 -0.298 0.000 1.908 214 A HA -0.254 4.069 4.320 0.003 0.000 0.218 214 A C 2.295 179.717 177.584 -0.271 0.000 1.181 214 A CA 2.068 53.869 52.037 -0.393 0.000 0.627 214 A CB -0.464 17.931 19.000 -1.008 0.000 0.818 214 A HN 0.491 nan 8.150 nan 0.000 0.445 215 K N -1.116 119.109 120.400 -0.291 0.000 2.097 215 K HA 0.005 4.327 4.320 0.003 0.000 0.205 215 K C 2.111 178.715 176.600 0.006 0.000 1.050 215 K CA 1.413 57.625 56.287 -0.126 0.000 0.938 215 K CB -0.240 32.186 32.500 -0.122 0.000 0.718 215 K HN 0.486 nan 8.250 nan 0.000 0.442 216 M N 0.286 119.896 119.600 0.016 0.000 2.132 216 M HA -0.140 4.342 4.480 0.003 0.000 0.263 216 M C 2.410 178.880 176.300 0.282 0.000 1.065 216 M CA 1.378 56.766 55.300 0.146 0.000 1.122 216 M CB -0.303 32.402 32.600 0.174 0.000 1.365 216 M HN 0.214 nan 8.290 nan 0.000 0.411 217 A N 0.647 123.576 122.820 0.181 0.000 1.883 217 A HA -0.231 4.091 4.320 0.003 0.000 0.217 217 A C 1.899 179.609 177.584 0.211 0.000 1.186 217 A CA 2.117 54.276 52.037 0.203 0.000 0.624 217 A CB -1.263 17.806 19.000 0.114 0.000 0.822 217 A HN 0.615 nan 8.150 nan 0.000 0.444 218 N N -1.768 117.020 118.700 0.146 0.000 2.149 218 N HA -0.241 4.501 4.740 0.003 0.000 0.188 218 N C 1.750 177.329 175.510 0.116 0.000 1.019 218 N CA 1.902 55.028 53.050 0.127 0.000 0.857 218 N CB -0.279 38.273 38.487 0.108 0.000 0.997 218 N HN 0.624 nan 8.380 nan 0.000 0.426 219 Y N 0.386 120.669 120.300 -0.028 0.000 2.145 219 Y HA -0.243 4.309 4.550 0.003 0.000 0.286 219 Y C 1.699 177.446 175.900 -0.255 0.000 1.145 219 Y CA 1.793 59.789 58.100 -0.173 0.000 1.148 219 Y CB -0.477 37.814 38.460 -0.281 0.000 0.981 219 Y HN 0.123 nan 8.280 nan 0.000 0.507 220 Y N -0.823 119.605 120.300 0.214 0.000 2.286 220 Y HA -0.028 4.524 4.550 0.003 0.000 0.293 220 Y C 2.565 178.573 175.900 0.181 0.000 1.124 220 Y CA 0.780 58.974 58.100 0.157 0.000 1.178 220 Y CB -0.659 37.883 38.460 0.136 0.000 1.010 220 Y HN 0.212 nan 8.280 nan 0.000 0.536 221 A N 0.452 123.423 122.820 0.252 0.000 1.902 221 A HA -0.198 4.124 4.320 0.003 0.000 0.217 221 A C 2.008 179.629 177.584 0.061 0.000 1.181 221 A CA 1.753 53.890 52.037 0.166 0.000 0.623 221 A CB -0.503 18.582 19.000 0.141 0.000 0.818 221 A HN 0.447 nan 8.150 nan 0.000 0.443 222 E N -0.212 119.989 120.200 0.002 0.000 2.265 222 E HA -0.117 4.235 4.350 0.003 0.000 0.196 222 E C 1.387 177.916 176.600 -0.119 0.000 0.996 222 E CA 0.778 57.137 56.400 -0.067 0.000 0.832 222 E CB -0.248 29.393 29.700 -0.097 0.000 0.756 222 E HN 0.648 nan 8.360 nan 0.000 0.491 223 L N -0.265 120.886 121.223 -0.121 0.000 2.599 223 L HA 0.105 4.447 4.340 0.003 0.000 0.230 223 L C 1.341 178.025 176.870 -0.310 0.000 1.141 223 L CA 0.387 55.131 54.840 -0.160 0.000 0.877 223 L CB 0.054 42.082 42.059 -0.052 0.000 1.009 223 L HN 0.228 nan 8.230 nan 0.000 0.447 224 G N -1.418 107.252 108.800 -0.216 0.000 2.157 224 G HA2 -0.294 3.668 3.960 0.003 0.000 0.239 224 G HA3 -0.294 3.668 3.960 0.003 0.000 0.239 224 G C -0.017 174.731 174.900 -0.254 0.000 0.982 224 G CA -0.486 44.457 45.100 -0.262 0.000 0.650 224 G HN 0.275 nan 8.290 nan 0.000 0.527 225 Y N 0.268 120.618 120.300 0.083 0.000 2.307 225 Y HA 0.556 5.108 4.550 0.003 0.000 0.324 225 Y C 0.958 176.922 175.900 0.107 0.000 1.238 225 Y CA -0.448 57.733 58.100 0.135 0.000 1.280 225 Y CB 0.965 39.579 38.460 0.257 0.000 1.248 225 Y HN 0.005 nan 8.280 nan 0.000 0.508 226 K N 2.399 122.944 120.400 0.241 0.000 2.262 226 K HA 0.477 4.799 4.320 0.003 0.000 0.282 226 K C -1.614 175.151 176.600 0.275 0.000 1.066 226 K CA -0.259 56.098 56.287 0.117 0.000 0.901 226 K CB 0.367 32.796 32.500 -0.119 0.000 1.089 226 K HN 0.483 nan 8.250 nan 0.000 0.476 227 V N 5.711 125.820 119.914 0.324 0.000 2.495 227 V HA 0.415 4.538 4.120 0.003 0.000 0.298 227 V C -0.791 175.483 176.094 0.300 0.000 1.031 227 V CA -1.072 61.411 62.300 0.304 0.000 0.871 227 V CB 1.489 33.447 31.823 0.225 0.000 0.988 227 V HN 0.624 nan 8.190 nan 0.000 0.432 228 L N 5.883 127.157 121.223 0.084 0.000 2.365 228 L HA 0.705 5.047 4.340 0.003 0.000 0.273 228 L C -0.743 176.072 176.870 -0.091 0.000 1.000 228 L CA -0.020 54.729 54.840 -0.152 0.000 0.819 228 L CB 1.627 43.286 42.059 -0.666 0.000 1.284 228 L HN 0.559 nan 8.230 nan 0.000 0.418 229 I N 4.171 124.709 120.570 -0.053 0.000 2.412 229 I HA 0.649 4.821 4.170 0.003 0.000 0.296 229 I C -0.113 175.980 176.117 -0.041 0.000 0.987 229 I CA -0.584 60.698 61.300 -0.029 0.000 1.180 229 I CB 1.946 39.949 38.000 0.006 0.000 1.340 229 I HN 0.767 nan 8.210 nan 0.000 0.455 230 A N 5.152 127.953 122.820 -0.032 0.000 2.277 230 A HA 0.704 5.026 4.320 0.003 0.000 0.318 230 A C 0.311 177.896 177.584 0.002 0.000 1.339 230 A CA -0.580 51.445 52.037 -0.021 0.000 0.875 230 A CB 0.604 19.589 19.000 -0.025 0.000 1.158 230 A HN 0.814 nan 8.150 nan 0.000 0.514 231 A N 2.647 125.474 122.820 0.012 0.000 3.052 231 A HA 0.458 4.780 4.320 0.003 0.000 0.266 231 A C 1.201 178.804 177.584 0.031 0.000 1.855 231 A CA 0.463 52.516 52.037 0.025 0.000 1.473 231 A CB -0.818 18.201 19.000 0.033 0.000 1.038 231 A HN 1.629 nan 8.150 nan 0.000 0.619 232 A N 0.783 123.622 122.820 0.031 0.000 2.307 232 A HA 0.178 4.500 4.320 0.003 0.000 0.218 232 A C 0.731 178.347 177.584 0.053 0.000 1.228 232 A CA 0.077 52.138 52.037 0.039 0.000 0.857 232 A CB -0.025 18.996 19.000 0.034 0.000 0.897 232 A HN 0.532 nan 8.150 nan 0.000 0.495 233 D N 1.320 121.754 120.400 0.058 0.000 2.483 233 D HA 0.106 4.748 4.640 0.003 0.000 0.220 233 D C 1.202 177.559 176.300 0.096 0.000 1.173 233 D CA 0.671 54.721 54.000 0.083 0.000 0.964 233 D CB 0.458 41.303 40.800 0.075 0.000 1.046 233 D HN 0.283 nan 8.370 nan 0.000 0.517 234 T N -0.001 114.612 114.554 0.097 0.000 3.107 234 T HA -0.021 4.331 4.350 0.003 0.000 0.249 234 T C 1.707 176.450 174.700 0.071 0.000 1.096 234 T CA -0.360 61.781 62.100 0.067 0.000 1.012 234 T CB -0.509 68.384 68.868 0.041 0.000 0.977 234 T HN 0.248 nan 8.240 nan 0.000 0.527 235 F N 3.318 123.279 119.950 0.018 0.000 2.216 235 F HA 0.089 4.619 4.527 0.004 0.000 0.300 235 F C 0.980 176.790 175.800 0.017 0.000 1.085 235 F CA 0.538 58.549 58.000 0.018 0.000 1.326 235 F CB 0.238 39.250 39.000 0.021 0.000 1.027 235 F HN 0.178 nan 8.300 nan 0.000 0.497 236 R N -0.298 120.244 120.500 0.069 0.000 2.548 236 R HA 0.503 4.845 4.340 0.003 0.000 0.280 236 R C -0.083 176.237 176.300 0.034 0.000 1.061 236 R CA -0.146 55.953 56.100 -0.002 0.000 0.915 236 R CB 0.484 30.847 30.300 0.105 0.000 1.210 236 R HN -0.064 nan 8.270 nan 0.000 0.442 237 A N 2.128 124.950 122.820 0.002 0.000 2.248 237 A HA 0.081 4.403 4.320 0.003 0.000 0.210 237 A C 1.786 179.394 177.584 0.040 0.000 1.174 237 A CA 1.254 53.302 52.037 0.020 0.000 0.750 237 A CB -0.652 18.351 19.000 0.005 0.000 0.780 237 A HN 0.938 nan 8.150 nan 0.000 0.478 238 G N 0.144 108.973 108.800 0.049 0.000 2.469 238 G HA2 -0.115 3.847 3.960 0.003 0.000 0.219 238 G HA3 -0.115 3.847 3.960 0.003 0.000 0.219 238 G C 1.717 176.665 174.900 0.079 0.000 1.150 238 G CA 1.351 46.488 45.100 0.063 0.000 0.763 238 G HN 0.752 nan 8.290 nan 0.000 0.561 239 A N 0.107 122.978 122.820 0.084 0.000 1.902 239 A HA 0.002 4.324 4.320 0.003 0.000 0.217 239 A C 2.549 180.183 177.584 0.083 0.000 1.181 239 A CA 2.445 54.534 52.037 0.086 0.000 0.623 239 A CB -0.925 18.123 19.000 0.081 0.000 0.818 239 A HN 0.310 nan 8.150 nan 0.000 0.443 240 T N 0.399 114.995 114.554 0.070 0.000 2.708 240 T HA -0.169 4.183 4.350 0.003 0.000 0.266 240 T C 2.079 176.824 174.700 0.075 0.000 1.037 240 T CA 1.579 63.718 62.100 0.064 0.000 1.146 240 T CB -0.310 68.586 68.868 0.047 0.000 0.865 240 T HN 0.542 nan 8.240 nan 0.000 0.435 241 Q N 1.487 121.329 119.800 0.069 0.000 2.077 241 Q HA -0.173 4.169 4.340 0.003 0.000 0.206 241 Q C 2.348 178.408 176.000 0.101 0.000 0.989 241 Q CA 1.582 57.426 55.803 0.069 0.000 0.853 241 Q CB -0.646 28.123 28.738 0.052 0.000 0.907 241 Q HN 0.649 nan 8.270 nan 0.000 0.418 242 Q N 0.355 120.237 119.800 0.136 0.000 2.030 242 Q HA -0.104 4.238 4.340 0.003 0.000 0.204 242 Q C 2.427 178.633 176.000 0.344 0.000 0.986 242 Q CA 1.178 57.122 55.803 0.236 0.000 0.843 242 Q CB -0.246 28.651 28.738 0.265 0.000 0.904 242 Q HN 0.315 nan 8.270 nan 0.000 0.420 243 L N 0.585 121.948 121.223 0.232 0.000 2.043 243 L HA -0.261 4.081 4.340 0.003 0.000 0.212 243 L C 2.283 179.272 176.870 0.199 0.000 1.075 243 L CA 1.420 56.378 54.840 0.198 0.000 0.752 243 L CB -0.436 41.684 42.059 0.101 0.000 0.891 243 L HN 0.300 nan 8.230 nan 0.000 0.432 244 E N -0.375 119.910 120.200 0.142 0.000 2.058 244 E HA -0.273 4.079 4.350 0.003 0.000 0.194 244 E C 2.078 178.744 176.600 0.110 0.000 0.997 244 E CA 1.323 57.788 56.400 0.108 0.000 0.801 244 E CB -0.055 29.689 29.700 0.074 0.000 0.746 244 E HN 0.420 nan 8.360 nan 0.000 0.450 245 E N 0.112 120.375 120.200 0.105 0.000 2.013 245 E HA -0.231 4.121 4.350 0.003 0.000 0.202 245 E C 1.812 178.450 176.600 0.063 0.000 1.018 245 E CA 1.593 58.014 56.400 0.035 0.000 0.834 245 E CB -0.220 29.455 29.700 -0.040 0.000 0.770 245 E HN 0.315 nan 8.360 nan 0.000 0.459 246 W N 0.901 122.219 121.300 0.030 0.000 2.308 246 W HA -0.225 4.437 4.660 0.004 0.000 0.301 246 W C 2.272 178.814 176.519 0.038 0.000 1.220 246 W CA 0.471 57.836 57.345 0.034 0.000 1.240 246 W CB -0.231 29.252 29.460 0.039 0.000 1.142 246 W HN 0.239 nan 8.180 nan 0.000 0.521 247 I N -0.007 120.721 120.570 0.264 0.000 2.113 247 I HA -0.216 3.956 4.170 0.003 0.000 0.238 247 I C 1.250 177.440 176.117 0.121 0.000 1.070 247 I CA 1.698 63.101 61.300 0.171 0.000 1.332 247 I CB -1.129 36.949 38.000 0.131 0.000 1.044 247 I HN -0.109 nan 8.210 nan 0.000 0.402 248 K N 0.352 120.806 120.400 0.090 0.000 2.598 248 K HA 0.237 4.559 4.320 0.003 0.000 0.226 248 K C 0.243 176.861 176.600 0.030 0.000 1.156 248 K CA 0.056 56.377 56.287 0.056 0.000 1.122 248 K CB 0.807 33.334 32.500 0.045 0.000 1.739 248 K HN 0.174 nan 8.250 nan 0.000 0.472 249 T N -0.815 113.758 114.554 0.031 0.000 3.538 249 T HA 0.104 4.456 4.350 0.003 0.000 0.291 249 T C 0.783 175.483 174.700 0.000 0.000 0.851 249 T CA -0.011 62.081 62.100 -0.014 0.000 0.957 249 T CB 0.184 69.005 68.868 -0.079 0.000 1.163 249 T HN 0.391 nan 8.240 nan 0.000 0.624 250 R N -0.372 120.169 120.500 0.068 0.000 2.637 250 R HA 0.453 4.795 4.340 0.003 0.000 0.262 250 R C -0.296 176.116 176.300 0.187 0.000 0.959 250 R CA -0.061 56.112 56.100 0.122 0.000 1.061 250 R CB 1.019 31.402 30.300 0.139 0.000 1.610 250 R HN 0.212 nan 8.270 nan 0.000 0.548 251 L N 1.722 123.062 121.223 0.196 0.000 2.334 251 L HA 0.294 4.636 4.340 0.003 0.000 0.277 251 L C 0.109 177.051 176.870 0.120 0.000 1.075 251 L CA -0.763 54.182 54.840 0.176 0.000 0.804 251 L CB 1.086 43.256 42.059 0.186 0.000 1.174 251 L HN 0.061 nan 8.230 nan 0.000 0.438 252 N N 1.404 120.167 118.700 0.105 0.000 2.292 252 N HA -0.133 4.609 4.740 0.003 0.000 0.242 252 N C 0.929 176.487 175.510 0.080 0.000 1.243 252 N CA 0.214 53.312 53.050 0.080 0.000 0.851 252 N CB 0.469 39.001 38.487 0.075 0.000 1.093 252 N HN 0.480 nan 8.380 nan 0.000 0.450 253 N N 1.696 120.432 118.700 0.061 0.000 2.519 253 N HA -0.103 4.639 4.740 0.003 0.000 0.186 253 N C 0.205 175.755 175.510 0.066 0.000 1.062 253 N CA 0.876 53.960 53.050 0.058 0.000 0.910 253 N CB 0.073 38.584 38.487 0.039 0.000 0.958 253 N HN 0.570 nan 8.380 nan 0.000 0.445 254 K N 0.513 120.956 120.400 0.071 0.000 2.476 254 K HA 0.151 4.473 4.320 0.003 0.000 0.196 254 K C -0.323 176.358 176.600 0.136 0.000 1.025 254 K CA 0.051 56.386 56.287 0.081 0.000 1.138 254 K CB 0.685 33.226 32.500 0.068 0.000 0.860 254 K HN -0.089 nan 8.250 nan 0.000 0.515 255 V N 2.048 122.046 119.914 0.139 0.000 2.384 255 V HA 0.207 4.329 4.120 0.003 0.000 0.287 255 V C -0.428 175.756 176.094 0.151 0.000 1.020 255 V CA -0.907 61.489 62.300 0.160 0.000 0.850 255 V CB 1.570 33.477 31.823 0.139 0.000 0.987 255 V HN 0.064 nan 8.190 nan 0.000 0.436 256 D N 3.252 123.758 120.400 0.177 0.000 2.374 256 D HA 0.699 5.341 4.640 0.003 0.000 0.239 256 D C -0.919 175.420 176.300 0.065 0.000 0.991 256 D CA -0.417 53.666 54.000 0.138 0.000 0.960 256 D CB 2.991 43.919 40.800 0.213 0.000 1.284 256 D HN 0.377 nan 8.370 nan 0.000 0.512 257 L N 0.842 122.093 121.223 0.046 0.000 2.410 257 L HA 0.448 4.790 4.340 0.003 0.000 0.270 257 L C -1.484 175.390 176.870 0.007 0.000 0.983 257 L CA -0.596 54.258 54.840 0.023 0.000 0.822 257 L CB 1.933 44.020 42.059 0.047 0.000 1.285 257 L HN 0.118 nan 8.230 nan 0.000 0.409 258 V N 5.054 124.959 119.914 -0.015 0.000 2.483 258 V HA 0.664 4.786 4.120 0.003 0.000 0.295 258 V C -0.285 175.814 176.094 0.008 0.000 1.035 258 V CA -0.533 61.762 62.300 -0.008 0.000 0.896 258 V CB 1.660 33.463 31.823 -0.033 0.000 0.986 258 V HN 0.895 nan 8.190 nan 0.000 0.447 259 K N 3.201 123.612 120.400 0.019 0.000 2.430 259 K HA 0.933 5.255 4.320 0.003 0.000 0.268 259 K C -0.733 175.882 176.600 0.024 0.000 1.043 259 K CA -0.920 55.381 56.287 0.024 0.000 0.899 259 K CB 1.995 34.511 32.500 0.028 0.000 1.472 259 K HN 0.623 nan 8.250 nan 0.000 0.451 260 A N 1.019 123.852 122.820 0.022 0.000 2.401 260 A HA 0.182 4.504 4.320 0.003 0.000 0.259 260 A C -0.015 177.576 177.584 0.012 0.000 1.103 260 A CA -0.458 51.589 52.037 0.016 0.000 0.789 260 A CB -0.339 18.669 19.000 0.012 0.000 1.035 260 A HN 0.887 nan 8.150 nan 0.000 0.491 261 N N 0.681 119.387 118.700 0.009 0.000 2.299 261 N HA 0.117 4.859 4.740 0.003 0.000 0.187 261 N C 0.052 175.561 175.510 -0.001 0.000 1.099 261 N CA 0.212 53.266 53.050 0.006 0.000 0.867 261 N CB 0.145 38.636 38.487 0.007 0.000 0.974 261 N HN 0.491 nan 8.380 nan 0.000 0.477 262 K N 0.051 120.448 120.400 -0.005 0.000 2.238 262 K HA 0.457 4.779 4.320 0.003 0.000 0.239 262 K C -1.079 175.511 176.600 -0.017 0.000 0.987 262 K CA -1.111 55.168 56.287 -0.012 0.000 0.857 262 K CB 0.930 33.421 32.500 -0.016 0.000 1.154 262 K HN 0.043 nan 8.250 nan 0.000 0.439 263 L N 3.503 124.711 121.223 -0.025 0.000 2.367 263 L HA 0.270 4.612 4.340 0.003 0.000 0.275 263 L C -0.428 176.414 176.870 -0.046 0.000 1.129 263 L CA 0.862 55.679 54.840 -0.038 0.000 0.839 263 L CB -0.171 41.863 42.059 -0.042 0.000 1.133 263 L HN 0.840 nan 8.230 nan 0.000 0.453 264 N N 3.028 121.690 118.700 -0.063 0.000 2.714 264 N HA -0.220 4.522 4.740 0.003 0.000 0.252 264 N C -0.087 175.404 175.510 -0.031 0.000 1.014 264 N CA 0.940 53.948 53.050 -0.071 0.000 0.735 264 N CB -0.833 37.587 38.487 -0.111 0.000 0.924 264 N HN 0.817 nan 8.380 nan 0.000 0.540 265 A N 0.116 122.926 122.820 -0.016 0.000 2.406 265 A HA 0.135 4.457 4.320 0.003 0.000 0.243 265 A C 0.658 178.245 177.584 0.006 0.000 1.082 265 A CA -0.169 51.864 52.037 -0.007 0.000 0.786 265 A CB 0.384 19.381 19.000 -0.004 0.000 1.029 265 A HN 0.275 nan 8.150 nan 0.000 0.495 266 D N 1.102 121.504 120.400 0.002 0.000 2.434 266 D HA 0.118 4.760 4.640 0.003 0.000 0.252 266 D C -1.498 174.815 176.300 0.021 0.000 1.185 266 D CA -1.440 52.566 54.000 0.011 0.000 0.886 266 D CB 0.860 41.658 40.800 -0.002 0.000 1.148 266 D HN 0.096 nan 8.370 nan 0.000 0.483 267 P HA -0.176 nan 4.420 nan 0.000 0.216 267 P C 0.929 178.253 177.300 0.041 0.000 1.154 267 P CA 1.876 65.001 63.100 0.041 0.000 0.865 267 P CB 0.113 31.842 31.700 0.049 0.000 0.789 268 A N -0.139 122.704 122.820 0.039 0.000 2.019 268 A HA -0.179 4.143 4.320 0.003 0.000 0.219 268 A C 2.328 179.959 177.584 0.078 0.000 1.164 268 A CA 2.075 54.144 52.037 0.054 0.000 0.644 268 A CB -1.508 17.520 19.000 0.046 0.000 0.805 268 A HN 0.364 nan 8.150 nan 0.000 0.449 269 S N -0.448 115.280 115.700 0.046 0.000 2.406 269 S HA -0.091 4.381 4.470 0.003 0.000 0.228 269 S C 1.700 176.360 174.600 0.101 0.000 1.020 269 S CA 1.246 59.473 58.200 0.044 0.000 0.965 269 S CB -0.812 62.371 63.200 -0.027 0.000 0.798 269 S HN 0.254 nan 8.310 nan 0.000 0.488 270 V N 1.828 121.783 119.914 0.069 0.000 2.343 270 V HA -0.113 4.009 4.120 0.003 0.000 0.247 270 V C 2.669 178.804 176.094 0.068 0.000 1.051 270 V CA 1.544 63.882 62.300 0.062 0.000 1.036 270 V CB -0.884 30.963 31.823 0.039 0.000 0.654 270 V HN 0.450 nan 8.190 nan 0.000 0.451 271 V N -0.413 119.542 119.914 0.067 0.000 2.343 271 V HA -0.281 3.841 4.120 0.003 0.000 0.247 271 V C 2.163 178.296 176.094 0.065 0.000 1.051 271 V CA 2.438 64.764 62.300 0.044 0.000 1.036 271 V CB -0.781 31.062 31.823 0.034 0.000 0.654 271 V HN 0.567 nan 8.190 nan 0.000 0.451 272 F N 1.472 121.408 119.950 -0.023 0.000 2.091 272 F HA -0.282 4.247 4.527 0.004 0.000 0.299 272 F C 2.266 178.050 175.800 -0.026 0.000 1.103 272 F CA 2.306 60.293 58.000 -0.022 0.000 1.228 272 F CB -0.233 38.757 39.000 -0.016 0.000 0.984 272 F HN 0.216 nan 8.300 nan 0.000 0.477 273 D N 0.447 121.013 120.400 0.277 0.000 2.117 273 D HA -0.150 4.492 4.640 0.003 0.000 0.197 273 D C 2.367 178.656 176.300 -0.018 0.000 0.987 273 D CA 1.451 55.537 54.000 0.143 0.000 0.829 273 D CB -0.707 40.176 40.800 0.138 0.000 0.961 273 D HN 0.411 nan 8.370 nan 0.000 0.460 274 A N 1.049 123.847 122.820 -0.038 0.000 1.902 274 A HA -0.134 4.188 4.320 0.003 0.000 0.217 274 A C 2.267 179.759 177.584 -0.153 0.000 1.181 274 A CA 0.704 52.676 52.037 -0.108 0.000 0.623 274 A CB -0.555 18.388 19.000 -0.096 0.000 0.818 274 A HN 0.146 nan 8.150 nan 0.000 0.443 275 I N -0.112 120.366 120.570 -0.153 0.000 2.286 275 I HA -0.219 3.953 4.170 0.003 0.000 0.248 275 I C 2.438 178.447 176.117 -0.179 0.000 1.115 275 I CA 1.844 63.042 61.300 -0.169 0.000 1.392 275 I CB -0.697 37.199 38.000 -0.173 0.000 1.065 275 I HN 0.477 nan 8.210 nan 0.000 0.418 276 K N 1.265 121.528 120.400 -0.229 0.000 1.991 276 K HA -0.274 4.048 4.320 0.003 0.000 0.212 276 K C 2.210 178.754 176.600 -0.094 0.000 1.049 276 K CA 1.944 58.114 56.287 -0.194 0.000 0.932 276 K CB -0.150 32.208 32.500 -0.238 0.000 0.717 276 K HN 0.093 nan 8.250 nan 0.000 0.441 277 K N -0.003 120.349 120.400 -0.081 0.000 2.063 277 K HA -0.169 4.153 4.320 0.003 0.000 0.208 277 K C 1.933 178.536 176.600 0.005 0.000 1.048 277 K CA 1.491 57.759 56.287 -0.032 0.000 0.928 277 K CB -0.212 32.239 32.500 -0.082 0.000 0.713 277 K HN 0.274 nan 8.250 nan 0.000 0.442 278 A N 1.159 123.912 122.820 -0.112 0.000 1.898 278 A HA -0.165 4.157 4.320 0.003 0.000 0.216 278 A C 2.036 179.682 177.584 0.104 0.000 1.181 278 A CA 1.675 53.678 52.037 -0.056 0.000 0.620 278 A CB -0.436 18.456 19.000 -0.179 0.000 0.819 278 A HN 0.384 nan 8.150 nan 0.000 0.442 279 K N -0.203 120.204 120.400 0.011 0.000 2.057 279 K HA -0.135 4.187 4.320 0.003 0.000 0.206 279 K C 1.770 178.388 176.600 0.029 0.000 1.050 279 K CA 1.595 57.886 56.287 0.006 0.000 0.935 279 K CB -0.126 32.350 32.500 -0.040 0.000 0.715 279 K HN 0.599 nan 8.250 nan 0.000 0.439 280 E N -0.105 120.118 120.200 0.038 0.000 2.230 280 E HA -0.096 4.256 4.350 0.003 0.000 0.192 280 E C 0.986 177.620 176.600 0.057 0.000 0.987 280 E CA 0.667 57.089 56.400 0.036 0.000 0.841 280 E CB 0.349 30.064 29.700 0.025 0.000 0.783 280 E HN 0.370 nan 8.360 nan 0.000 0.481 281 Q N 0.396 120.267 119.800 0.119 0.000 2.175 281 Q HA 0.151 4.493 4.340 0.003 0.000 0.225 281 Q C -0.376 175.614 176.000 -0.018 0.000 0.837 281 Q CA -0.217 55.629 55.803 0.071 0.000 1.032 281 Q CB 0.318 29.140 28.738 0.140 0.000 1.137 281 Q HN 0.221 nan 8.270 nan 0.000 0.483 282 N N 0.391 119.114 118.700 0.039 0.000 2.735 282 N HA -0.200 4.542 4.740 0.003 0.000 0.248 282 N C -1.147 174.343 175.510 -0.033 0.000 1.083 282 N CA -0.155 52.893 53.050 -0.004 0.000 0.703 282 N CB -0.525 37.940 38.487 -0.036 0.000 1.005 282 N HN 0.284 nan 8.380 nan 0.000 0.550 283 Y N 0.490 120.785 120.300 -0.008 0.000 2.550 283 Y HA -0.020 4.532 4.550 0.003 0.000 0.343 283 Y C 1.777 177.665 175.900 -0.019 0.000 1.245 283 Y CA 0.544 58.642 58.100 -0.003 0.000 1.462 283 Y CB 0.412 38.861 38.460 -0.019 0.000 1.340 283 Y HN 0.121 nan 8.280 nan 0.000 0.604 284 D N 0.829 121.324 120.400 0.158 0.000 2.338 284 D HA 0.081 4.723 4.640 0.003 0.000 0.208 284 D C -0.528 175.701 176.300 -0.120 0.000 0.997 284 D CA 0.674 54.706 54.000 0.053 0.000 0.880 284 D CB 0.591 41.543 40.800 0.252 0.000 0.980 284 D HN 0.237 nan 8.370 nan 0.000 0.509 285 L N 0.766 121.969 121.223 -0.033 0.000 2.482 285 L HA 0.425 4.768 4.340 0.003 0.000 0.263 285 L C -2.144 174.648 176.870 -0.130 0.000 0.957 285 L CA -0.934 53.781 54.840 -0.208 0.000 0.836 285 L CB 2.374 44.295 42.059 -0.231 0.000 1.324 285 L HN -0.253 nan 8.230 nan 0.000 0.406 286 L N 5.392 126.489 121.223 -0.210 0.000 2.325 286 L HA 0.657 4.999 4.340 0.003 0.000 0.281 286 L C -1.606 175.180 176.870 -0.140 0.000 1.004 286 L CA -0.208 54.537 54.840 -0.158 0.000 0.823 286 L CB 1.388 43.359 42.059 -0.147 0.000 1.236 286 L HN 0.642 nan 8.230 nan 0.000 0.415 287 L N 6.397 127.575 121.223 -0.075 0.000 2.296 287 L HA 0.546 4.888 4.340 0.003 0.000 0.286 287 L C -0.591 176.279 176.870 -0.001 0.000 1.023 287 L CA -0.376 54.461 54.840 -0.005 0.000 0.812 287 L CB 1.602 43.681 42.059 0.034 0.000 1.223 287 L HN 0.540 nan 8.230 nan 0.000 0.421 288 I N 2.298 122.881 120.570 0.023 0.000 2.355 288 I HA 0.238 4.410 4.170 0.003 0.000 0.288 288 I C -0.430 175.699 176.117 0.021 0.000 0.999 288 I CA -0.556 60.753 61.300 0.014 0.000 1.163 288 I CB 1.704 39.711 38.000 0.012 0.000 1.316 288 I HN 0.485 nan 8.210 nan 0.000 0.454 289 D N 4.935 125.345 120.400 0.015 0.000 2.302 289 D HA 0.383 5.025 4.640 0.003 0.000 0.248 289 D C -0.323 175.992 176.300 0.025 0.000 1.094 289 D CA 0.194 54.203 54.000 0.014 0.000 0.897 289 D CB 1.272 42.080 40.800 0.013 0.000 1.200 289 D HN 0.630 nan 8.370 nan 0.000 0.429 290 T N -0.320 114.249 114.554 0.024 0.000 2.906 290 T HA 0.793 5.145 4.350 0.003 0.000 0.295 290 T C -0.342 174.384 174.700 0.043 0.000 1.075 290 T CA -0.986 61.139 62.100 0.042 0.000 1.005 290 T CB 1.447 70.348 68.868 0.054 0.000 1.136 290 T HN 0.369 nan 8.240 nan 0.000 0.498 291 A N 0.436 123.294 122.820 0.063 0.000 2.286 291 A HA 0.895 5.217 4.320 0.003 0.000 0.286 291 A C 0.516 178.139 177.584 0.065 0.000 1.097 291 A CA -0.382 51.686 52.037 0.053 0.000 0.821 291 A CB 0.306 19.354 19.000 0.080 0.000 1.076 291 A HN 1.634 nan 8.150 nan 0.000 0.490 292 G N 0.569 109.392 108.800 0.039 0.000 2.711 292 G HA2 0.579 4.541 3.960 0.003 0.000 0.288 292 G HA3 0.579 4.541 3.960 0.003 0.000 0.288 292 G C -1.084 173.869 174.900 0.089 0.000 1.451 292 G CA -0.644 44.549 45.100 0.155 0.000 1.186 292 G HN 0.696 nan 8.290 nan 0.000 0.560 293 R N 2.965 123.510 120.500 0.076 0.000 2.533 293 R HA 0.235 4.577 4.340 0.003 0.000 0.288 293 R C 0.794 177.102 176.300 0.014 0.000 1.039 293 R CA -0.962 55.148 56.100 0.016 0.000 0.909 293 R CB 2.024 32.266 30.300 -0.097 0.000 1.195 293 R HN 0.337 nan 8.270 nan 0.000 0.438 294 L N 2.079 123.316 121.223 0.023 0.000 2.089 294 L HA -0.296 4.046 4.340 0.003 0.000 0.213 294 L C 2.456 179.294 176.870 -0.053 0.000 1.079 294 L CA 1.880 56.694 54.840 -0.043 0.000 0.758 294 L CB -0.907 41.139 42.059 -0.023 0.000 0.891 294 L HN 0.803 nan 8.230 nan 0.000 0.433 295 Q N 0.479 120.256 119.800 -0.039 0.000 2.112 295 Q HA -0.226 4.116 4.340 0.003 0.000 0.206 295 Q C 0.959 176.937 176.000 -0.038 0.000 0.987 295 Q CA 1.692 57.473 55.803 -0.037 0.000 0.858 295 Q CB 0.017 28.733 28.738 -0.037 0.000 0.905 295 Q HN 0.501 nan 8.270 nan 0.000 0.420 296 N N 0.926 119.600 118.700 -0.044 0.000 2.346 296 N HA 0.005 4.747 4.740 0.003 0.000 0.225 296 N C 0.750 176.233 175.510 -0.045 0.000 1.144 296 N CA 0.103 53.133 53.050 -0.034 0.000 0.837 296 N CB 0.257 38.728 38.487 -0.028 0.000 1.069 296 N HN 0.294 nan 8.380 nan 0.000 0.487 297 K N 0.794 121.154 120.400 -0.066 0.000 2.097 297 K HA -0.250 4.072 4.320 0.003 0.000 0.214 297 K C 1.697 178.253 176.600 -0.074 0.000 1.052 297 K CA 2.270 58.501 56.287 -0.094 0.000 0.932 297 K CB -0.011 32.427 32.500 -0.103 0.000 0.716 297 K HN 0.326 nan 8.250 nan 0.000 0.455 298 T N -1.438 113.086 114.554 -0.050 0.000 2.777 298 T HA -0.141 4.211 4.350 0.003 0.000 0.266 298 T C 1.817 176.499 174.700 -0.029 0.000 1.040 298 T CA 1.473 63.550 62.100 -0.039 0.000 1.141 298 T CB -0.532 68.319 68.868 -0.028 0.000 0.868 298 T HN 0.347 nan 8.240 nan 0.000 0.444 299 N N 0.490 119.179 118.700 -0.019 0.000 2.270 299 N HA -0.069 4.673 4.740 0.003 0.000 0.181 299 N C 1.986 177.493 175.510 -0.005 0.000 1.016 299 N CA 0.923 53.971 53.050 -0.005 0.000 0.870 299 N CB -0.161 38.333 38.487 0.012 0.000 0.979 299 N HN 0.293 nan 8.380 nan 0.000 0.431 300 L N 1.594 122.807 121.223 -0.017 0.000 1.994 300 L HA -0.062 4.280 4.340 0.003 0.000 0.208 300 L C 2.397 179.251 176.870 -0.026 0.000 1.071 300 L CA 1.494 56.325 54.840 -0.014 0.000 0.745 300 L CB -0.644 41.394 42.059 -0.036 0.000 0.892 300 L HN 0.169 nan 8.230 nan 0.000 0.431 301 M N -0.850 118.718 119.600 -0.053 0.000 2.106 301 M HA -0.240 4.242 4.480 0.003 0.000 0.259 301 M C 2.289 178.572 176.300 -0.029 0.000 1.068 301 M CA 1.973 57.242 55.300 -0.051 0.000 1.100 301 M CB -0.728 31.832 32.600 -0.066 0.000 1.351 301 M HN 0.461 nan 8.290 nan 0.000 0.404 302 A N 0.024 122.831 122.820 -0.021 0.000 1.908 302 A HA -0.163 4.159 4.320 0.003 0.000 0.218 302 A C 2.071 179.653 177.584 -0.003 0.000 1.181 302 A CA 1.577 53.607 52.037 -0.012 0.000 0.627 302 A CB -0.528 18.467 19.000 -0.008 0.000 0.818 302 A HN 0.394 nan 8.150 nan 0.000 0.445 303 E N 0.045 120.247 120.200 0.004 0.000 2.072 303 E HA -0.115 4.237 4.350 0.003 0.000 0.191 303 E C 2.089 178.696 176.600 0.012 0.000 0.985 303 E CA 0.893 57.302 56.400 0.014 0.000 0.801 303 E CB -0.452 29.263 29.700 0.025 0.000 0.750 303 E HN 0.678 nan 8.360 nan 0.000 0.452 304 L N 0.670 121.897 121.223 0.007 0.000 2.083 304 L HA -0.207 4.135 4.340 0.003 0.000 0.209 304 L C 2.543 179.411 176.870 -0.003 0.000 1.083 304 L CA 1.280 56.123 54.840 0.005 0.000 0.752 304 L CB -0.300 41.759 42.059 0.000 0.000 0.899 304 L HN 0.100 nan 8.230 nan 0.000 0.433 305 E N 0.632 120.828 120.200 -0.008 0.000 2.072 305 E HA -0.174 4.178 4.350 0.003 0.000 0.190 305 E C 2.090 178.688 176.600 -0.003 0.000 0.982 305 E CA 1.211 57.605 56.400 -0.010 0.000 0.803 305 E CB 0.067 29.758 29.700 -0.015 0.000 0.755 305 E HN 0.192 nan 8.360 nan 0.000 0.453 306 K N -0.197 120.205 120.400 0.004 0.000 2.044 306 K HA -0.191 4.131 4.320 0.003 0.000 0.210 306 K C 2.262 178.873 176.600 0.018 0.000 1.049 306 K CA 2.004 58.300 56.287 0.014 0.000 0.927 306 K CB -0.238 32.273 32.500 0.018 0.000 0.713 306 K HN 0.269 nan 8.250 nan 0.000 0.443 307 M N 0.669 120.277 119.600 0.014 0.000 2.067 307 M HA -0.188 4.294 4.480 0.003 0.000 0.260 307 M C 1.829 178.125 176.300 -0.006 0.000 1.069 307 M CA 1.399 56.705 55.300 0.011 0.000 1.117 307 M CB -0.420 32.186 32.600 0.010 0.000 1.334 307 M HN 0.107 nan 8.290 nan 0.000 0.407 308 N N 0.531 119.222 118.700 -0.014 0.000 2.060 308 N HA -0.171 4.571 4.740 0.003 0.000 0.195 308 N C 1.562 177.056 175.510 -0.026 0.000 1.028 308 N CA 1.267 54.300 53.050 -0.029 0.000 0.861 308 N CB -0.381 38.090 38.487 -0.027 0.000 1.029 308 N HN 0.188 nan 8.380 nan 0.000 0.428 309 K N 0.882 121.275 120.400 -0.012 0.000 2.057 309 K HA 0.012 4.334 4.320 0.003 0.000 0.207 309 K C 2.225 178.824 176.600 -0.002 0.000 1.049 309 K CA 0.517 56.801 56.287 -0.006 0.000 0.931 309 K CB -0.579 31.924 32.500 0.005 0.000 0.714 309 K HN 0.297 nan 8.250 nan 0.000 0.440 310 I N 1.450 122.025 120.570 0.008 0.000 2.179 310 I HA -0.254 3.918 4.170 0.003 0.000 0.242 310 I C 2.297 178.391 176.117 -0.038 0.000 1.088 310 I CA 1.079 62.383 61.300 0.007 0.000 1.357 310 I CB -0.251 37.772 38.000 0.038 0.000 1.051 310 I HN 0.115 nan 8.210 nan 0.000 0.409 311 I N -1.407 119.135 120.570 -0.047 0.000 2.406 311 I HA -0.196 3.976 4.170 0.003 0.000 0.249 311 I C 2.063 178.135 176.117 -0.074 0.000 1.122 311 I CA 1.193 62.449 61.300 -0.073 0.000 1.431 311 I CB -0.690 37.260 38.000 -0.085 0.000 1.087 311 I HN 0.234 nan 8.210 nan 0.000 0.424 312 Q N 1.093 120.855 119.800 -0.063 0.000 2.364 312 Q HA -0.158 4.184 4.340 0.003 0.000 0.209 312 Q C 2.082 178.058 176.000 -0.041 0.000 0.977 312 Q CA 1.155 56.924 55.803 -0.057 0.000 0.885 312 Q CB -0.167 28.542 28.738 -0.048 0.000 0.941 312 Q HN 0.677 nan 8.270 nan 0.000 0.464 313 Q N -0.501 119.276 119.800 -0.039 0.000 2.291 313 Q HA -0.089 4.253 4.340 0.003 0.000 0.205 313 Q C 1.729 177.706 176.000 -0.039 0.000 0.970 313 Q CA 0.999 56.782 55.803 -0.033 0.000 0.876 313 Q CB 0.393 29.111 28.738 -0.033 0.000 0.935 313 Q HN 0.242 nan 8.270 nan 0.000 0.455 314 V N -0.290 119.594 119.914 -0.050 0.000 3.085 314 V HA 0.047 4.170 4.120 0.003 0.000 0.245 314 V C 0.282 176.358 176.094 -0.030 0.000 1.114 314 V CA 0.706 62.978 62.300 -0.047 0.000 1.108 314 V CB 0.520 32.304 31.823 -0.064 0.000 0.798 314 V HN 0.118 nan 8.190 nan 0.000 0.471 315 E N -0.218 119.962 120.200 -0.034 0.000 2.528 315 E HA 0.292 4.644 4.350 0.003 0.000 0.277 315 E C -0.037 176.544 176.600 -0.033 0.000 0.980 315 E CA -0.164 56.230 56.400 -0.009 0.000 0.796 315 E CB 1.810 31.513 29.700 0.005 0.000 1.427 315 E HN 0.227 nan 8.360 nan 0.000 0.394 316 K N 0.208 120.604 120.400 -0.006 0.000 2.097 316 K HA -0.113 4.209 4.320 0.003 0.000 0.206 316 K C 1.636 178.222 176.600 -0.022 0.000 1.049 316 K CA 1.755 58.034 56.287 -0.014 0.000 0.933 316 K CB 0.125 32.624 32.500 -0.000 0.000 0.717 316 K HN 0.271 nan 8.250 nan 0.000 0.442 317 S N -0.035 115.672 115.700 0.012 0.000 2.593 317 S HA 0.238 4.710 4.470 0.003 0.000 0.217 317 S C 0.656 175.168 174.600 -0.147 0.000 0.966 317 S CA -0.403 57.808 58.200 0.018 0.000 0.914 317 S CB 0.099 63.378 63.200 0.131 0.000 0.776 317 S HN 0.216 nan 8.310 nan 0.000 0.523 318 A N 3.230 125.840 122.820 -0.350 0.000 2.386 318 A HA 0.565 4.887 4.320 0.003 0.000 0.248 318 A C -2.338 175.093 177.584 -0.254 0.000 1.082 318 A CA -1.694 49.991 52.037 -0.587 0.000 0.789 318 A CB -0.233 18.452 19.000 -0.525 0.000 1.025 318 A HN 0.314 nan 8.150 nan 0.000 0.490 319 P HA 0.077 nan 4.420 nan 0.000 0.271 319 P C 0.065 177.264 177.300 -0.167 0.000 1.220 319 P CA 0.176 63.163 63.100 -0.187 0.000 0.768 319 P CB 0.335 32.002 31.700 -0.056 0.000 0.848 320 H N 0.842 119.973 119.070 0.103 0.000 2.462 320 H HA 0.088 4.646 4.556 0.003 0.000 0.292 320 H C 0.510 175.852 175.328 0.024 0.000 1.049 320 H CA 1.176 57.288 56.048 0.107 0.000 1.334 320 H CB 0.487 30.372 29.762 0.205 0.000 1.404 320 H HN 0.505 nan 8.280 nan 0.000 0.544 321 E N 0.401 120.653 120.200 0.088 0.000 2.383 321 E HA 0.388 4.740 4.350 0.003 0.000 0.275 321 E C -0.965 175.582 176.600 -0.089 0.000 0.918 321 E CA -0.725 55.566 56.400 -0.183 0.000 0.764 321 E CB 3.483 32.760 29.700 -0.705 0.000 1.252 321 E HN -0.215 nan 8.360 nan 0.000 0.449 322 V N 2.884 122.733 119.914 -0.109 0.000 2.380 322 V HA 0.359 4.481 4.120 0.003 0.000 0.286 322 V C -0.455 175.582 176.094 -0.095 0.000 1.015 322 V CA -0.537 61.725 62.300 -0.062 0.000 0.834 322 V CB 0.981 32.782 31.823 -0.036 0.000 1.009 322 V HN 0.433 nan 8.190 nan 0.000 0.428 323 L N 5.520 126.687 121.223 -0.093 0.000 2.280 323 L HA 0.550 4.892 4.340 0.003 0.000 0.287 323 L C -0.491 176.313 176.870 -0.111 0.000 1.023 323 L CA -0.656 54.111 54.840 -0.123 0.000 0.819 323 L CB 1.714 43.688 42.059 -0.142 0.000 1.212 323 L HN 0.440 nan 8.230 nan 0.000 0.420 324 L N 4.752 125.901 121.223 -0.124 0.000 2.305 324 L HA 0.417 4.760 4.340 0.003 0.000 0.281 324 L C -0.304 176.470 176.870 -0.160 0.000 1.085 324 L CA 0.036 54.783 54.840 -0.154 0.000 0.813 324 L CB 1.565 43.551 42.059 -0.121 0.000 1.157 324 L HN 0.249 nan 8.230 nan 0.000 0.436 325 V N 7.030 126.835 119.914 -0.182 0.000 2.407 325 V HA 0.400 4.522 4.120 0.003 0.000 0.278 325 V C 0.225 176.237 176.094 -0.138 0.000 1.037 325 V CA -0.297 61.916 62.300 -0.145 0.000 0.900 325 V CB 1.163 32.907 31.823 -0.131 0.000 0.983 325 V HN 0.583 nan 8.190 nan 0.000 0.459 326 I N 3.647 124.154 120.570 -0.106 0.000 2.406 326 I HA 0.324 4.496 4.170 0.003 0.000 0.290 326 I C -0.288 175.795 176.117 -0.056 0.000 0.999 326 I CA -0.595 60.656 61.300 -0.083 0.000 1.124 326 I CB 1.904 39.859 38.000 -0.075 0.000 1.289 326 I HN 0.489 nan 8.210 nan 0.000 0.441 327 D N 5.477 125.852 120.400 -0.043 0.000 2.342 327 D HA 0.172 4.814 4.640 0.003 0.000 0.260 327 D C 1.012 177.311 176.300 -0.002 0.000 1.278 327 D CA 0.123 54.112 54.000 -0.018 0.000 0.910 327 D CB 1.576 42.367 40.800 -0.015 0.000 1.079 327 D HN 0.685 nan 8.370 nan 0.000 0.496 328 A N 3.136 125.964 122.820 0.013 0.000 2.024 328 A HA -0.196 4.126 4.320 0.003 0.000 0.220 328 A C 2.071 179.676 177.584 0.035 0.000 1.164 328 A CA 2.037 54.094 52.037 0.033 0.000 0.643 328 A CB -0.770 18.267 19.000 0.063 0.000 0.806 328 A HN 0.667 nan 8.150 nan 0.000 0.451 329 T N -2.275 112.297 114.554 0.030 0.000 3.025 329 T HA -0.112 4.240 4.350 0.003 0.000 0.270 329 T C 1.488 176.202 174.700 0.023 0.000 1.126 329 T CA 1.917 64.035 62.100 0.030 0.000 1.105 329 T CB -0.995 67.890 68.868 0.027 0.000 0.884 329 T HN 0.627 nan 8.240 nan 0.000 0.522 330 T N -2.426 112.138 114.554 0.017 0.000 3.065 330 T HA 0.485 4.837 4.350 0.003 0.000 0.252 330 T C 1.645 176.354 174.700 0.015 0.000 1.099 330 T CA 0.361 62.469 62.100 0.012 0.000 1.063 330 T CB -0.639 68.231 68.868 0.004 0.000 0.948 330 T HN 0.928 nan 8.240 nan 0.000 0.506 331 G N 1.965 110.777 108.800 0.020 0.000 2.566 331 G HA2 -0.357 3.605 3.960 0.003 0.000 0.280 331 G HA3 -0.357 3.605 3.960 0.003 0.000 0.280 331 G C 0.610 175.520 174.900 0.016 0.000 1.225 331 G CA 0.422 45.536 45.100 0.023 0.000 0.966 331 G HN 0.433 nan 8.290 nan 0.000 0.560 332 Q N 0.316 120.125 119.800 0.016 0.000 2.226 332 Q HA -0.092 4.250 4.340 0.003 0.000 0.204 332 Q C 2.532 178.536 176.000 0.008 0.000 0.975 332 Q CA 1.374 57.184 55.803 0.011 0.000 0.866 332 Q CB -0.244 28.500 28.738 0.011 0.000 0.915 332 Q HN 0.614 nan 8.270 nan 0.000 0.440 333 N N 0.297 119.002 118.700 0.008 0.000 2.061 333 N HA -0.158 4.584 4.740 0.003 0.000 0.193 333 N C 1.915 177.427 175.510 0.003 0.000 1.030 333 N CA 1.479 54.533 53.050 0.006 0.000 0.856 333 N CB -0.281 38.210 38.487 0.007 0.000 1.023 333 N HN 0.310 nan 8.380 nan 0.000 0.424 334 G N 1.069 109.870 108.800 0.001 0.000 2.421 334 G HA2 -0.095 3.867 3.960 0.003 0.000 0.217 334 G HA3 -0.095 3.867 3.960 0.003 0.000 0.217 334 G C 1.779 176.673 174.900 -0.010 0.000 1.143 334 G CA 0.310 45.406 45.100 -0.007 0.000 0.784 334 G HN 0.122 nan 8.290 nan 0.000 0.541 335 V N 1.209 121.120 119.914 -0.005 0.000 2.295 335 V HA -0.158 3.964 4.120 0.003 0.000 0.246 335 V C 2.764 178.857 176.094 -0.002 0.000 1.049 335 V CA 1.566 63.862 62.300 -0.007 0.000 1.024 335 V CB -0.413 31.408 31.823 -0.003 0.000 0.648 335 V HN 0.375 nan 8.190 nan 0.000 0.447 336 I N -0.470 120.102 120.570 0.002 0.000 2.226 336 I HA -0.251 3.921 4.170 0.003 0.000 0.245 336 I C 2.753 178.878 176.117 0.013 0.000 1.100 336 I CA 1.405 62.709 61.300 0.005 0.000 1.374 336 I CB -0.455 37.547 38.000 0.005 0.000 1.057 336 I HN 0.323 nan 8.210 nan 0.000 0.413 337 Q N 0.517 120.326 119.800 0.015 0.000 2.124 337 Q HA -0.180 4.163 4.340 0.003 0.000 0.202 337 Q C 2.502 178.533 176.000 0.052 0.000 0.977 337 Q CA 1.807 57.628 55.803 0.030 0.000 0.850 337 Q CB -0.341 28.408 28.738 0.018 0.000 0.901 337 Q HN 0.599 nan 8.270 nan 0.000 0.429 338 A N 1.079 123.914 122.820 0.024 0.000 1.933 338 A HA -0.221 4.101 4.320 0.003 0.000 0.218 338 A C 2.010 179.629 177.584 0.058 0.000 1.175 338 A CA 1.741 53.794 52.037 0.028 0.000 0.628 338 A CB -0.427 18.560 19.000 -0.022 0.000 0.814 338 A HN 0.318 nan 8.150 nan 0.000 0.444 339 E N 0.587 120.804 120.200 0.028 0.000 2.118 339 E HA -0.207 4.145 4.350 0.003 0.000 0.195 339 E C 1.805 178.422 176.600 0.029 0.000 0.992 339 E CA 1.937 58.349 56.400 0.020 0.000 0.804 339 E CB -0.308 29.393 29.700 0.003 0.000 0.741 339 E HN 0.734 nan 8.360 nan 0.000 0.458 340 E N -0.993 119.231 120.200 0.041 0.000 2.150 340 E HA -0.146 4.206 4.350 0.003 0.000 0.193 340 E C 1.799 178.412 176.600 0.021 0.000 0.985 340 E CA 0.846 57.259 56.400 0.021 0.000 0.814 340 E CB -0.258 29.456 29.700 0.023 0.000 0.752 340 E HN 0.315 nan 8.360 nan 0.000 0.466 341 F N 1.634 121.559 119.950 -0.042 0.000 2.259 341 F HA -0.147 4.382 4.527 0.003 0.000 0.298 341 F C 2.449 178.219 175.800 -0.050 0.000 1.088 341 F CA 1.283 59.256 58.000 -0.046 0.000 1.358 341 F CB -0.027 38.944 39.000 -0.048 0.000 1.040 341 F HN -0.061 nan 8.300 nan 0.000 0.505 342 S N -0.457 115.312 115.700 0.116 0.000 2.528 342 S HA -0.165 4.307 4.470 0.003 0.000 0.244 342 S C 1.596 176.165 174.600 -0.052 0.000 0.982 342 S CA 0.764 58.986 58.200 0.037 0.000 0.953 342 S CB -0.504 62.704 63.200 0.013 0.000 0.754 342 S HN 0.272 nan 8.310 nan 0.000 0.529 343 K N 0.563 120.899 120.400 -0.107 0.000 2.393 343 K HA 0.341 4.664 4.320 0.003 0.000 0.193 343 K C 1.536 178.032 176.600 -0.175 0.000 1.026 343 K CA 0.303 56.517 56.287 -0.120 0.000 1.064 343 K CB -0.183 32.256 32.500 -0.103 0.000 0.833 343 K HN 0.417 nan 8.250 nan 0.000 0.521 344 V N 0.309 120.048 119.914 -0.291 0.000 3.125 344 V HA 0.226 4.348 4.120 0.003 0.000 0.249 344 V C 0.641 176.586 176.094 -0.248 0.000 1.113 344 V CA 0.605 62.688 62.300 -0.362 0.000 1.106 344 V CB 0.279 31.660 31.823 -0.737 0.000 0.768 344 V HN 0.182 nan 8.190 nan 0.000 0.468 345 A N -0.786 121.928 122.820 -0.175 0.000 2.515 345 A HA 0.596 4.919 4.320 0.003 0.000 0.298 345 A C -1.421 176.145 177.584 -0.031 0.000 1.059 345 A CA -0.575 51.431 52.037 -0.052 0.000 0.698 345 A CB 1.130 20.176 19.000 0.077 0.000 1.289 345 A HN 0.141 nan 8.150 nan 0.000 0.404 346 D N 2.220 122.602 120.400 -0.031 0.000 2.483 346 D HA 0.296 4.938 4.640 0.003 0.000 0.220 346 D C -0.199 176.076 176.300 -0.042 0.000 1.173 346 D CA 0.349 54.324 54.000 -0.041 0.000 0.964 346 D CB 0.988 41.761 40.800 -0.046 0.000 1.046 346 D HN 0.185 nan 8.370 nan 0.000 0.517 347 V N 2.173 122.061 119.914 -0.043 0.000 2.530 347 V HA 0.030 4.152 4.120 0.003 0.000 0.282 347 V C 1.575 177.601 176.094 -0.113 0.000 1.048 347 V CA 0.023 62.289 62.300 -0.057 0.000 0.997 347 V CB 1.508 33.309 31.823 -0.035 0.000 0.987 347 V HN 0.528 nan 8.190 nan 0.000 0.477 348 S N 2.357 117.975 115.700 -0.137 0.000 2.502 348 S HA 0.475 4.947 4.470 0.003 0.000 0.215 348 S C 0.621 175.077 174.600 -0.239 0.000 1.009 348 S CA 0.281 58.372 58.200 -0.182 0.000 0.908 348 S CB 0.663 63.768 63.200 -0.157 0.000 0.801 348 S HN 1.182 nan 8.310 nan 0.000 0.505 349 G N 0.593 109.260 108.800 -0.221 0.000 2.506 349 G HA2 0.542 4.504 3.960 0.003 0.000 0.292 349 G HA3 0.542 4.504 3.960 0.003 0.000 0.292 349 G C -2.002 172.777 174.900 -0.203 0.000 1.425 349 G CA -0.750 44.204 45.100 -0.243 0.000 0.788 349 G HN 0.113 nan 8.290 nan 0.000 0.490 350 I N 0.346 120.791 120.570 -0.208 0.000 2.569 350 I HA 0.514 4.686 4.170 0.003 0.000 0.296 350 I C -0.340 175.669 176.117 -0.179 0.000 1.028 350 I CA -1.070 60.118 61.300 -0.186 0.000 1.082 350 I CB 1.725 39.607 38.000 -0.196 0.000 1.264 350 I HN 0.370 nan 8.210 nan 0.000 0.429 351 I N 5.810 126.291 120.570 -0.149 0.000 2.354 351 I HA 0.244 4.416 4.170 0.003 0.000 0.286 351 I C -0.618 175.434 176.117 -0.109 0.000 1.007 351 I CA -0.803 60.424 61.300 -0.122 0.000 1.167 351 I CB 1.800 39.738 38.000 -0.103 0.000 1.320 351 I HN 0.233 nan 8.210 nan 0.000 0.458 352 L N 8.277 129.438 121.223 -0.102 0.000 2.255 352 L HA 0.422 4.764 4.340 0.003 0.000 0.289 352 L C 0.471 177.332 176.870 -0.015 0.000 1.046 352 L CA 0.261 55.060 54.840 -0.068 0.000 0.816 352 L CB 0.875 42.880 42.059 -0.090 0.000 1.197 352 L HN 0.681 nan 8.230 nan 0.000 0.427 353 T N 0.738 115.284 114.554 -0.013 0.000 2.944 353 T HA 0.479 4.831 4.350 0.003 0.000 0.284 353 T C 0.367 175.082 174.700 0.025 0.000 1.010 353 T CA -0.669 61.434 62.100 0.005 0.000 1.025 353 T CB 1.205 70.067 68.868 -0.010 0.000 1.079 353 T HN 0.590 nan 8.240 nan 0.000 0.516 354 K N -0.513 119.908 120.400 0.034 0.000 3.160 354 K HA -0.199 4.123 4.320 0.003 0.000 0.280 354 K C 0.941 177.573 176.600 0.053 0.000 1.154 354 K CA 0.587 56.898 56.287 0.041 0.000 0.822 354 K CB -1.350 31.169 32.500 0.033 0.000 1.239 354 K HN 0.587 nan 8.250 nan 0.000 0.489 355 M N 2.055 121.697 119.600 0.069 0.000 2.106 355 M HA -0.188 4.294 4.480 0.003 0.000 0.259 355 M C 1.799 178.139 176.300 0.067 0.000 1.068 355 M CA 2.498 57.853 55.300 0.091 0.000 1.100 355 M CB -0.275 32.407 32.600 0.136 0.000 1.351 355 M HN 0.357 nan 8.290 nan 0.000 0.404 356 D N -1.774 118.657 120.400 0.052 0.000 2.228 356 D HA -0.144 4.498 4.640 0.003 0.000 0.203 356 D C 1.205 177.527 176.300 0.037 0.000 0.988 356 D CA 1.784 55.806 54.000 0.038 0.000 0.864 356 D CB -0.662 40.157 40.800 0.031 0.000 0.928 356 D HN 0.434 nan 8.370 nan 0.000 0.469 357 S N -1.002 114.722 115.700 0.040 0.000 2.556 357 S HA 0.081 4.553 4.470 0.003 0.000 0.216 357 S C 0.452 175.077 174.600 0.042 0.000 0.970 357 S CA -0.264 57.958 58.200 0.036 0.000 0.912 357 S CB 0.591 63.811 63.200 0.034 0.000 0.790 357 S HN 0.227 nan 8.310 nan 0.000 0.504 358 T N 1.753 116.337 114.554 0.051 0.000 2.767 358 T HA 0.286 4.638 4.350 0.003 0.000 0.288 358 T C 0.763 175.502 174.700 0.065 0.000 0.963 358 T CA -0.323 61.811 62.100 0.058 0.000 1.019 358 T CB 1.572 70.481 68.868 0.068 0.000 0.923 358 T HN -0.020 nan 8.240 nan 0.000 0.468 359 S N 2.072 117.814 115.700 0.069 0.000 2.524 359 S HA 0.086 4.558 4.470 0.003 0.000 0.216 359 S C 0.618 175.268 174.600 0.083 0.000 0.987 359 S CA 0.183 58.438 58.200 0.090 0.000 0.909 359 S CB 0.178 63.437 63.200 0.099 0.000 0.781 359 S HN 0.368 nan 8.310 nan 0.000 0.521 360 K N 1.671 122.108 120.400 0.062 0.000 2.414 360 K HA 0.391 4.713 4.320 0.003 0.000 0.251 360 K C 0.648 177.268 176.600 0.033 0.000 1.037 360 K CA -0.369 55.942 56.287 0.040 0.000 0.980 360 K CB 0.747 33.268 32.500 0.035 0.000 1.280 360 K HN 0.137 nan 8.250 nan 0.000 0.451 361 G N 1.230 110.026 108.800 -0.007 0.000 2.956 361 G HA2 -0.070 3.892 3.960 0.003 0.000 0.207 361 G HA3 -0.070 3.892 3.960 0.003 0.000 0.207 361 G C 1.076 176.008 174.900 0.053 0.000 1.162 361 G CA 0.200 45.300 45.100 -0.001 0.000 0.796 361 G HN 0.608 nan 8.290 nan 0.000 0.527 362 G N 0.535 109.335 108.800 -0.000 0.000 2.744 362 G HA2 -0.053 3.909 3.960 0.003 0.000 0.211 362 G HA3 -0.053 3.909 3.960 0.003 0.000 0.211 362 G C 1.474 176.433 174.900 0.099 0.000 1.143 362 G CA 0.134 45.250 45.100 0.027 0.000 0.788 362 G HN 0.457 nan 8.290 nan 0.000 0.534 363 I N 1.003 121.646 120.570 0.122 0.000 2.361 363 I HA -0.089 4.083 4.170 0.003 0.000 0.251 363 I C 2.644 178.808 176.117 0.077 0.000 1.133 363 I CA 1.210 62.566 61.300 0.093 0.000 1.413 363 I CB -0.084 37.968 38.000 0.087 0.000 1.073 363 I HN 0.201 nan 8.210 nan 0.000 0.424 364 G N 0.867 109.725 108.800 0.098 0.000 2.422 364 G HA2 -0.220 3.743 3.960 0.003 0.000 0.218 364 G HA3 -0.220 3.743 3.960 0.003 0.000 0.218 364 G C 1.603 176.568 174.900 0.108 0.000 1.146 364 G CA 0.651 45.696 45.100 -0.092 0.000 0.769 364 G HN 0.409 nan 8.290 nan 0.000 0.547 365 L N 0.368 121.683 121.223 0.153 0.000 2.131 365 L HA 0.086 4.428 4.340 0.003 0.000 0.206 365 L C 3.374 180.291 176.870 0.077 0.000 1.087 365 L CA 0.716 55.654 54.840 0.164 0.000 0.767 365 L CB -0.374 41.770 42.059 0.142 0.000 0.917 365 L HN 0.291 nan 8.230 nan 0.000 0.441 366 A N 0.645 123.498 122.820 0.056 0.000 1.908 366 A HA -0.203 4.119 4.320 0.003 0.000 0.218 366 A C 2.207 179.800 177.584 0.015 0.000 1.181 366 A CA 1.587 53.640 52.037 0.027 0.000 0.627 366 A CB -0.630 18.385 19.000 0.025 0.000 0.818 366 A HN 0.323 nan 8.150 nan 0.000 0.445 367 I N -0.557 120.023 120.570 0.017 0.000 2.142 367 I HA -0.276 3.896 4.170 0.003 0.000 0.240 367 I C 2.534 178.647 176.117 -0.006 0.000 1.078 367 I CA 1.913 63.210 61.300 -0.005 0.000 1.343 367 I CB -0.226 37.756 38.000 -0.029 0.000 1.046 367 I HN 0.314 nan 8.210 nan 0.000 0.405 368 K N 1.356 121.758 120.400 0.003 0.000 2.044 368 K HA -0.286 4.036 4.320 0.003 0.000 0.210 368 K C 1.909 178.471 176.600 -0.063 0.000 1.049 368 K CA 2.096 58.333 56.287 -0.084 0.000 0.927 368 K CB -0.287 32.029 32.500 -0.307 0.000 0.713 368 K HN 0.236 nan 8.250 nan 0.000 0.443 369 E N -0.136 120.037 120.200 -0.045 0.000 2.015 369 E HA -0.113 4.239 4.350 0.003 0.000 0.191 369 E C 1.948 178.534 176.600 -0.022 0.000 0.991 369 E CA 1.394 57.771 56.400 -0.038 0.000 0.802 369 E CB -0.523 29.163 29.700 -0.024 0.000 0.759 369 E HN 0.284 nan 8.360 nan 0.000 0.447 370 L N -0.556 120.659 121.223 -0.014 0.000 2.072 370 L HA -0.002 4.340 4.340 0.003 0.000 0.205 370 L C 1.964 178.826 176.870 -0.013 0.000 1.079 370 L CA 1.370 56.203 54.840 -0.012 0.000 0.752 370 L CB -0.180 41.874 42.059 -0.009 0.000 0.906 370 L HN 0.225 nan 8.230 nan 0.000 0.436 371 L N -1.330 119.883 121.223 -0.016 0.000 2.357 371 L HA 0.147 4.489 4.340 0.003 0.000 0.211 371 L C 0.971 177.829 176.870 -0.021 0.000 1.075 371 L CA 0.499 55.323 54.840 -0.026 0.000 0.830 371 L CB -0.421 41.611 42.059 -0.046 0.000 0.996 371 L HN 0.356 nan 8.230 nan 0.000 0.467 372 N N 0.320 119.031 118.700 0.019 0.000 2.740 372 N HA -0.238 4.504 4.740 0.003 0.000 0.248 372 N C -0.790 174.729 175.510 0.015 0.000 1.062 372 N CA 0.502 53.625 53.050 0.122 0.000 0.704 372 N CB -1.122 37.429 38.487 0.106 0.000 0.968 372 N HN 0.318 nan 8.380 nan 0.000 0.547 373 I N -0.004 120.482 120.570 -0.139 0.000 2.545 373 I HA 0.443 4.615 4.170 0.003 0.000 0.292 373 I C -2.123 173.661 176.117 -0.555 0.000 1.040 373 I CA -2.170 58.872 61.300 -0.431 0.000 1.068 373 I CB 2.163 39.999 38.000 -0.273 0.000 1.251 373 I HN -0.094 nan 8.210 nan 0.000 0.424 374 P HA 0.257 nan 4.420 nan 0.000 0.271 374 P C -0.587 176.529 177.300 -0.308 0.000 1.216 374 P CA -0.110 62.602 63.100 -0.647 0.000 0.776 374 P CB 0.485 31.739 31.700 -0.744 0.000 0.881 375 I N 3.235 123.669 120.570 -0.227 0.000 2.496 375 I HA 0.073 4.245 4.170 0.003 0.000 0.285 375 I C 1.456 177.416 176.117 -0.263 0.000 1.080 375 I CA 0.359 61.394 61.300 -0.442 0.000 1.404 375 I CB 0.553 37.926 38.000 -1.045 0.000 1.403 375 I HN 0.366 nan 8.210 nan 0.000 0.539 376 K N 5.138 125.447 120.400 -0.152 0.000 2.436 376 K HA 0.362 4.684 4.320 0.003 0.000 0.198 376 K C -0.200 176.427 176.600 0.044 0.000 1.174 376 K CA 0.293 56.583 56.287 0.006 0.000 0.951 376 K CB 0.689 33.151 32.500 -0.064 0.000 1.040 376 K HN 0.469 nan 8.250 nan 0.000 0.536 377 M N 0.895 120.483 119.600 -0.021 0.000 2.501 377 M HA 0.432 4.914 4.480 0.003 0.000 0.293 377 M C -1.435 174.876 176.300 0.018 0.000 1.192 377 M CA -0.628 54.660 55.300 -0.020 0.000 0.886 377 M CB 2.502 35.032 32.600 -0.118 0.000 1.710 377 M HN -0.028 nan 8.290 nan 0.000 0.457 378 I N 0.828 121.446 120.570 0.081 0.000 2.499 378 I HA 0.656 4.828 4.170 0.003 0.000 0.288 378 I C -0.059 176.095 176.117 0.062 0.000 1.048 378 I CA -0.366 60.999 61.300 0.109 0.000 1.062 378 I CB 1.958 40.125 38.000 0.279 0.000 1.238 378 I HN 0.788 nan 8.210 nan 0.000 0.426 379 G N 5.564 114.389 108.800 0.041 0.000 2.349 379 G HA2 0.388 4.351 3.960 0.003 0.000 0.281 379 G HA3 0.388 4.351 3.960 0.003 0.000 0.281 379 G C 0.199 175.129 174.900 0.051 0.000 1.182 379 G CA -0.324 44.795 45.100 0.032 0.000 0.899 379 G HN 0.528 nan 8.290 nan 0.000 0.455 380 V N 2.194 122.135 119.914 0.045 0.000 3.643 380 V HA 0.489 4.611 4.120 0.003 0.000 0.280 380 V C 1.398 177.514 176.094 0.036 0.000 1.351 380 V CA 1.295 63.619 62.300 0.040 0.000 1.073 380 V CB -0.158 31.681 31.823 0.027 0.000 0.863 380 V HN 1.102 nan 8.190 nan 0.000 0.436 381 G N 0.439 109.266 108.800 0.045 0.000 2.325 381 G HA2 0.216 4.178 3.960 0.003 0.000 0.295 381 G HA3 0.216 4.178 3.960 0.003 0.000 0.295 381 G C -0.039 174.904 174.900 0.070 0.000 1.274 381 G CA 0.276 45.406 45.100 0.050 0.000 0.857 381 G HN 0.211 nan 8.290 nan 0.000 0.499 382 E N -0.393 119.854 120.200 0.079 0.000 2.400 382 E HA 0.202 4.554 4.350 0.003 0.000 0.195 382 E C 0.421 177.117 176.600 0.160 0.000 1.012 382 E CA 0.033 56.501 56.400 0.113 0.000 0.875 382 E CB 0.152 29.903 29.700 0.086 0.000 0.859 382 E HN 0.161 nan 8.360 nan 0.000 0.498 383 K N 1.226 121.702 120.400 0.127 0.000 2.219 383 K HA 0.056 4.378 4.320 0.003 0.000 0.258 383 K C 1.020 177.746 176.600 0.210 0.000 1.008 383 K CA -0.118 56.259 56.287 0.151 0.000 0.928 383 K CB 1.743 34.300 32.500 0.095 0.000 0.983 383 K HN -0.065 nan 8.250 nan 0.000 0.484 384 V N 1.509 121.591 119.914 0.281 0.000 2.688 384 V HA -0.204 3.918 4.120 0.003 0.000 0.256 384 V C 1.040 177.226 176.094 0.152 0.000 1.084 384 V CA 2.360 64.847 62.300 0.311 0.000 1.103 384 V CB -0.466 31.605 31.823 0.413 0.000 0.688 384 V HN 0.770 nan 8.190 nan 0.000 0.480 385 D N -1.896 118.578 120.400 0.123 0.000 2.368 385 D HA 0.025 4.667 4.640 0.003 0.000 0.218 385 D C 0.211 176.561 176.300 0.083 0.000 1.112 385 D CA -0.140 53.916 54.000 0.093 0.000 0.834 385 D CB -0.198 40.643 40.800 0.069 0.000 0.953 385 D HN 0.363 nan 8.370 nan 0.000 0.505 386 D N 1.132 121.580 120.400 0.080 0.000 2.994 386 D HA 0.228 4.870 4.640 0.003 0.000 0.240 386 D C -0.556 175.774 176.300 0.050 0.000 1.195 386 D CA -0.124 53.913 54.000 0.062 0.000 0.957 386 D CB 0.196 41.033 40.800 0.062 0.000 1.105 386 D HN 0.178 nan 8.370 nan 0.000 0.477 387 L N 0.860 122.117 121.223 0.057 0.000 2.464 387 L HA 0.450 4.792 4.340 0.003 0.000 0.266 387 L C -1.572 175.321 176.870 0.038 0.000 0.965 387 L CA -0.492 54.360 54.840 0.020 0.000 0.833 387 L CB 1.897 43.943 42.059 -0.021 0.000 1.296 387 L HN -0.072 nan 8.230 nan 0.000 0.405 388 L N 3.327 124.551 121.223 0.002 0.000 2.350 388 L HA 0.839 5.181 4.340 0.003 0.000 0.260 388 L C 0.032 176.883 176.870 -0.032 0.000 1.015 388 L CA -1.146 53.717 54.840 0.039 0.000 0.821 388 L CB 1.976 44.072 42.059 0.061 0.000 1.370 388 L HN 0.694 nan 8.230 nan 0.000 0.416 389 A N 1.088 123.905 122.820 -0.005 0.000 2.511 389 A HA 0.228 4.550 4.320 0.003 0.000 0.242 389 A C -0.656 176.992 177.584 0.106 0.000 1.069 389 A CA 0.062 52.113 52.037 0.023 0.000 0.763 389 A CB -0.095 18.952 19.000 0.078 0.000 1.001 389 A HN 0.481 nan 8.150 nan 0.000 0.498 390 F N 2.247 122.198 119.950 0.001 0.000 2.484 390 F HA 0.393 4.922 4.527 0.003 0.000 0.360 390 F C 0.174 176.009 175.800 0.059 0.000 1.101 390 F CA 0.226 58.241 58.000 0.025 0.000 1.251 390 F CB 0.743 39.748 39.000 0.009 0.000 1.132 390 F HN 0.578 nan 8.300 nan 0.000 0.570 391 D N 6.164 126.074 120.400 -0.817 0.000 2.602 391 D HA 0.092 4.735 4.640 0.003 0.000 0.245 391 D C 0.441 176.260 176.300 -0.802 0.000 1.325 391 D CA -0.419 53.280 54.000 -0.502 0.000 0.952 391 D CB 1.060 41.742 40.800 -0.196 0.000 1.317 391 D HN 0.525 nan 8.370 nan 0.000 0.577 392 I N 3.605 123.816 120.570 -0.597 0.000 2.286 392 I HA -0.119 4.053 4.170 0.003 0.000 0.248 392 I C 1.480 177.581 176.117 -0.027 0.000 1.115 392 I CA 1.586 62.633 61.300 -0.422 0.000 1.392 392 I CB -0.120 37.702 38.000 -0.296 0.000 1.065 392 I HN 0.468 nan 8.210 nan 0.000 0.418 393 D N -0.652 119.814 120.400 0.109 0.000 2.144 393 D HA -0.208 4.435 4.640 0.003 0.000 0.199 393 D C 2.072 178.384 176.300 0.021 0.000 0.984 393 D CA 1.104 55.171 54.000 0.111 0.000 0.834 393 D CB 0.039 40.822 40.800 -0.030 0.000 0.955 393 D HN 0.335 nan 8.370 nan 0.000 0.465 394 Q N -0.807 118.989 119.800 -0.007 0.000 2.079 394 Q HA -0.168 4.174 4.340 0.003 0.000 0.200 394 Q C 1.998 178.089 176.000 0.152 0.000 0.974 394 Q CA 0.919 56.768 55.803 0.076 0.000 0.840 394 Q CB -0.675 28.105 28.738 0.069 0.000 0.898 394 Q HN 0.529 nan 8.270 nan 0.000 0.430 395 Y N 1.234 121.476 120.300 -0.097 0.000 2.097 395 Y HA -0.263 4.288 4.550 0.003 0.000 0.282 395 Y C 2.037 177.962 175.900 0.043 0.000 1.152 395 Y CA 1.447 59.529 58.100 -0.030 0.000 1.136 395 Y CB -0.147 38.253 38.460 -0.100 0.000 0.975 395 Y HN 0.014 nan 8.280 nan 0.000 0.498 396 I N -0.842 119.844 120.570 0.194 0.000 2.202 396 I HA -0.242 3.930 4.170 0.003 0.000 0.242 396 I C 2.464 178.586 176.117 0.009 0.000 1.091 396 I CA 1.143 62.525 61.300 0.137 0.000 1.368 396 I CB -1.559 36.573 38.000 0.221 0.000 1.058 396 I HN 0.171 nan 8.210 nan 0.000 0.410 397 V N 0.757 120.634 119.914 -0.061 0.000 2.343 397 V HA -0.275 3.847 4.120 0.003 0.000 0.247 397 V C 2.606 178.519 176.094 -0.301 0.000 1.051 397 V CA 1.725 63.897 62.300 -0.214 0.000 1.036 397 V CB -0.881 30.772 31.823 -0.283 0.000 0.654 397 V HN 0.428 nan 8.190 nan 0.000 0.451 398 H N -1.135 117.871 119.070 -0.107 0.000 2.428 398 H HA -0.044 4.515 4.556 0.004 0.000 0.296 398 H C 2.149 177.403 175.328 -0.123 0.000 1.062 398 H CA 1.559 57.539 56.048 -0.112 0.000 1.350 398 H CB -0.028 29.679 29.762 -0.091 0.000 1.403 398 H HN 0.323 nan 8.280 nan 0.000 0.533 399 L N 0.788 121.976 121.223 -0.058 0.000 2.131 399 L HA -0.080 4.262 4.340 0.003 0.000 0.210 399 L C 1.840 178.752 176.870 0.069 0.000 1.092 399 L CA 1.464 56.289 54.840 -0.025 0.000 0.759 399 L CB -0.361 41.646 42.059 -0.087 0.000 0.903 399 L HN -0.063 nan 8.230 nan 0.000 0.435 400 S N -1.183 114.445 115.700 -0.119 0.000 2.593 400 S HA -0.005 4.467 4.470 0.003 0.000 0.217 400 S C 1.920 176.027 174.600 -0.821 0.000 0.966 400 S CA 0.624 58.460 58.200 -0.607 0.000 0.914 400 S CB -0.254 62.627 63.200 -0.531 0.000 0.776 400 S HN 0.736 nan 8.310 nan 0.000 0.523 401 S N 1.689 117.162 115.700 -0.378 0.000 2.399 401 S HA -0.062 4.410 4.470 0.003 0.000 0.231 401 S C 2.034 176.494 174.600 -0.233 0.000 1.022 401 S CA 1.099 59.133 58.200 -0.276 0.000 0.983 401 S CB -0.918 62.211 63.200 -0.117 0.000 0.803 401 S HN 0.508 nan 8.310 nan 0.000 0.480 402 G N 1.027 109.718 108.800 -0.183 0.000 2.471 402 G HA2 0.038 4.000 3.960 0.003 0.000 0.219 402 G HA3 0.038 4.000 3.960 0.003 0.000 0.219 402 G C 0.985 175.871 174.900 -0.023 0.000 1.125 402 G CA 0.749 45.816 45.100 -0.054 0.000 0.775 402 G HN 0.789 nan 8.290 nan 0.000 0.548 403 F N -2.503 117.384 119.950 -0.104 0.000 2.706 403 F HA 0.561 5.090 4.527 0.003 0.000 0.313 403 F C 1.204 176.942 175.800 -0.104 0.000 1.096 403 F CA -0.593 57.337 58.000 -0.117 0.000 1.219 403 F CB 0.460 39.347 39.000 -0.189 0.000 1.051 403 F HN -0.120 nan 8.300 nan 0.000 0.568 404 M N 1.408 120.863 119.600 -0.243 0.000 2.655 404 M HA 0.354 4.836 4.480 0.003 0.000 0.311 404 M C -0.364 175.874 176.300 -0.103 0.000 1.229 404 M CA 0.347 55.535 55.300 -0.187 0.000 0.972 404 M CB -0.606 31.794 32.600 -0.333 0.000 1.366 404 M HN 0.260 nan 8.290 nan 0.000 0.500 405 Q N 0.000 119.769 119.800 -0.052 0.000 2.315 405 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 405 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 405 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 405 Q HN 0.000 nan 8.270 nan 0.000 0.481