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 3e00_1_D DATA FIRST_RESID 107 DATA SEQUENCE MAIECRVCGD KASGFHYGVH ACEGCKGFFR RTIRLKLIYD RCDLNCRIHK DATA SEQUENCE KSRNKCQYCR FQKCLAVGMS HNAIRFGRMP QAEKEKLLAE ISSDIDQLNP DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFXX XXXXXXQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL Y 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 107 M HA 0.000 nan 4.480 nan 0.000 0.227 107 M C 0.000 176.286 176.300 -0.023 0.000 1.140 107 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 107 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 108 A N 1.848 124.648 122.820 -0.032 0.000 3.410 108 A HA 0.551 4.875 4.320 0.007 0.000 0.276 108 A C -0.124 177.432 177.584 -0.046 0.000 0.995 108 A CA -0.615 51.404 52.037 -0.029 0.000 0.934 108 A CB -0.098 18.893 19.000 -0.016 0.000 1.191 108 A HN 0.402 nan 8.150 nan 0.000 0.511 109 I N 0.297 120.820 120.570 -0.078 0.000 3.176 109 I HA 0.220 4.395 4.170 0.007 0.000 0.204 109 I C 0.998 177.075 176.117 -0.068 0.000 1.334 109 I CA -0.070 61.166 61.300 -0.106 0.000 0.825 109 I CB 0.278 38.139 38.000 -0.232 0.000 1.694 109 I HN 0.736 nan 8.210 nan 0.000 0.970 110 E N -0.472 119.692 120.200 -0.061 0.000 2.450 110 E HA 0.408 4.762 4.350 0.007 0.000 0.272 110 E C -1.475 175.134 176.600 0.016 0.000 0.967 110 E CA -0.984 55.407 56.400 -0.015 0.000 0.818 110 E CB 1.467 31.160 29.700 -0.012 0.000 1.401 110 E HN 0.584 nan 8.360 nan 0.000 0.450 111 C N 0.358 119.679 119.300 0.035 0.000 2.604 111 C HA 0.332 4.796 4.460 0.007 0.000 0.396 111 C C 1.272 176.286 174.990 0.039 0.000 1.282 111 C CA -0.337 58.714 59.018 0.054 0.000 2.292 111 C CB -0.156 27.608 27.740 0.041 0.000 2.633 111 C HN 0.742 nan 8.230 nan 0.000 0.620 112 R N 2.756 123.278 120.500 0.037 0.000 2.312 112 R HA 0.089 4.433 4.340 0.007 0.000 0.205 112 R C 1.130 177.421 176.300 -0.015 0.000 0.904 112 R CA 0.489 56.597 56.100 0.013 0.000 1.052 112 R CB 0.205 30.511 30.300 0.010 0.000 1.014 112 R HN 0.733 nan 8.270 nan 0.000 0.503 113 V N -0.585 119.318 119.914 -0.018 0.000 2.908 113 V HA -0.089 4.035 4.120 0.007 0.000 0.240 113 V C 2.044 178.117 176.094 -0.035 0.000 1.117 113 V CA 1.021 63.302 62.300 -0.032 0.000 1.133 113 V CB 0.503 32.310 31.823 -0.027 0.000 0.857 113 V HN 0.483 nan 8.190 nan 0.000 0.478 114 C N -0.941 118.347 119.300 -0.019 0.000 3.545 114 C HA 0.685 5.149 4.460 0.007 0.000 0.368 114 C C 1.843 176.848 174.990 0.025 0.000 1.400 114 C CA 0.180 59.190 59.018 -0.012 0.000 1.848 114 C CB 0.376 28.103 27.740 -0.021 0.000 2.576 114 C HN 0.917 nan 8.230 nan 0.000 0.683 115 G N 1.363 110.175 108.800 0.020 0.000 2.157 115 G HA2 -0.165 3.800 3.960 0.007 0.000 0.248 115 G HA3 -0.165 3.800 3.960 0.007 0.000 0.248 115 G C -0.303 174.609 174.900 0.019 0.000 0.979 115 G CA 0.543 45.658 45.100 0.025 0.000 0.650 115 G HN 0.645 nan 8.290 nan 0.000 0.529 116 D N 0.200 120.611 120.400 0.019 0.000 2.414 116 D HA 0.493 5.138 4.640 0.007 0.000 0.251 116 D C 0.939 177.250 176.300 0.017 0.000 1.252 116 D CA -0.296 53.714 54.000 0.015 0.000 0.999 116 D CB 0.575 41.384 40.800 0.014 0.000 1.093 116 D HN 0.229 nan 8.370 nan 0.000 0.515 117 K N -0.042 120.368 120.400 0.018 0.000 2.326 117 K HA 0.429 4.753 4.320 0.007 0.000 0.275 117 K C -1.003 175.622 176.600 0.042 0.000 1.018 117 K CA -0.357 55.943 56.287 0.021 0.000 0.962 117 K CB 0.685 33.198 32.500 0.021 0.000 0.953 117 K HN 0.275 nan 8.250 nan 0.000 0.475 118 A N 3.013 125.863 122.820 0.049 0.000 2.363 118 A HA 0.266 4.590 4.320 0.007 0.000 0.270 118 A C 0.827 178.484 177.584 0.123 0.000 1.121 118 A CA 0.114 52.210 52.037 0.099 0.000 0.800 118 A CB 0.240 19.304 19.000 0.107 0.000 1.052 118 A HN 0.945 nan 8.150 nan 0.000 0.493 119 S N 1.638 117.454 115.700 0.193 0.000 2.503 119 S HA 0.485 4.959 4.470 0.007 0.000 0.217 119 S C 0.845 175.595 174.600 0.250 0.000 0.999 119 S CA 0.559 58.891 58.200 0.220 0.000 0.914 119 S CB -0.221 63.121 63.200 0.237 0.000 0.782 119 S HN 2.238 nan 8.310 nan 0.000 0.520 120 G N 0.277 109.213 108.800 0.226 0.000 2.324 120 G HA2 0.343 4.307 3.960 0.007 0.000 0.293 120 G HA3 0.343 4.307 3.960 0.007 0.000 0.293 120 G C -1.790 173.031 174.900 -0.131 0.000 1.297 120 G CA -1.047 44.044 45.100 -0.015 0.000 0.853 120 G HN 0.161 nan 8.290 nan 0.000 0.535 121 F N 3.084 122.843 119.950 -0.318 0.000 2.462 121 F HA 0.473 5.004 4.527 0.007 0.000 0.354 121 F C 0.375 175.895 175.800 -0.466 0.000 1.192 121 F CA -0.432 57.376 58.000 -0.320 0.000 1.173 121 F CB -0.048 38.797 39.000 -0.258 0.000 1.402 121 F HN 0.298 nan 8.300 nan 0.000 0.595 122 H N 4.942 123.841 119.070 -0.286 0.000 2.457 122 H HA 0.163 4.723 4.556 0.007 0.000 0.335 122 H C -0.429 174.740 175.328 -0.266 0.000 1.115 122 H CA -0.665 55.254 56.048 -0.216 0.000 1.219 122 H CB 0.678 30.477 29.762 0.061 0.000 1.471 122 H HN 0.584 nan 8.280 nan 0.000 0.491 123 Y N 0.175 120.331 120.300 -0.240 0.000 2.980 123 Y HA -0.237 4.317 4.550 0.007 0.000 0.199 123 Y C 1.461 177.118 175.900 -0.406 0.000 1.319 123 Y CA 0.726 58.669 58.100 -0.262 0.000 0.877 123 Y CB -1.828 36.496 38.460 -0.226 0.000 1.259 123 Y HN 1.151 nan 8.280 nan 0.000 0.437 124 G N -0.323 108.233 108.800 -0.407 0.000 2.395 124 G HA2 -0.009 3.955 3.960 0.007 0.000 0.292 124 G HA3 -0.009 3.955 3.960 0.007 0.000 0.292 124 G C -0.322 174.126 174.900 -0.753 0.000 0.953 124 G CA 0.519 45.330 45.100 -0.481 0.000 1.207 124 G HN 1.578 nan 8.290 nan 0.000 0.503 125 V N 1.120 120.165 119.914 -1.448 0.000 2.782 125 V HA 0.181 4.305 4.120 0.007 0.000 0.249 125 V C -0.549 175.099 176.094 -0.743 0.000 1.793 125 V CA -1.256 60.523 62.300 -0.868 0.000 0.874 125 V CB 1.024 32.606 31.823 -0.401 0.000 1.347 125 V HN 0.562 nan 8.190 nan 0.000 0.465 126 H N 4.680 123.603 119.070 -0.245 0.000 3.017 126 H HA 0.654 5.214 4.556 0.007 0.000 0.276 126 H C 0.376 175.690 175.328 -0.023 0.000 1.062 126 H CA 0.950 56.962 56.048 -0.060 0.000 1.486 126 H CB 1.097 30.886 29.762 0.046 0.000 1.507 126 H HN 0.947 nan 8.280 nan 0.000 0.508 127 A N 2.913 125.829 122.820 0.161 0.000 2.454 127 A HA 0.444 4.768 4.320 0.007 0.000 0.302 127 A C 0.232 177.915 177.584 0.166 0.000 1.079 127 A CA -0.769 51.344 52.037 0.126 0.000 0.731 127 A CB 0.850 19.886 19.000 0.060 0.000 1.299 127 A HN 0.863 nan 8.150 nan 0.000 0.413 128 C N 0.392 119.739 119.300 0.077 0.000 2.656 128 C HA 0.539 5.003 4.460 0.007 0.000 0.391 128 C C 1.385 176.375 174.990 0.000 0.000 1.300 128 C CA 0.003 59.054 59.018 0.056 0.000 2.302 128 C CB 0.145 27.903 27.740 0.029 0.000 2.655 128 C HN 1.003 nan 8.230 nan 0.000 0.656 129 E N 0.950 121.151 120.200 0.002 0.000 2.455 129 E HA 0.043 4.397 4.350 0.007 0.000 0.202 129 E C 1.836 178.414 176.600 -0.037 0.000 1.045 129 E CA 1.563 57.932 56.400 -0.052 0.000 0.872 129 E CB -0.487 29.217 29.700 0.006 0.000 0.792 129 E HN 0.988 nan 8.360 nan 0.000 0.542 130 G N -0.995 107.797 108.800 -0.013 0.000 2.437 130 G HA2 -0.162 3.802 3.960 0.007 0.000 0.212 130 G HA3 -0.162 3.802 3.960 0.007 0.000 0.212 130 G C 1.726 176.645 174.900 0.032 0.000 1.174 130 G CA 0.481 45.581 45.100 0.001 0.000 0.811 130 G HN 0.403 nan 8.290 nan 0.000 0.537 131 C N 0.571 119.889 119.300 0.030 0.000 2.453 131 C HA 0.072 4.536 4.460 0.007 0.000 0.277 131 C C 2.743 177.804 174.990 0.117 0.000 1.262 131 C CA 1.154 60.232 59.018 0.101 0.000 1.718 131 C CB -0.485 27.287 27.740 0.055 0.000 2.031 131 C HN 0.563 nan 8.230 nan 0.000 0.480 132 K N 0.935 121.333 120.400 -0.004 0.000 2.077 132 K HA -0.212 4.112 4.320 0.007 0.000 0.213 132 K C 1.971 178.581 176.600 0.016 0.000 1.051 132 K CA 2.269 58.525 56.287 -0.052 0.000 0.929 132 K CB -0.624 31.660 32.500 -0.361 0.000 0.715 132 K HN 0.543 nan 8.250 nan 0.000 0.451 133 G N 0.231 109.048 108.800 0.029 0.000 2.403 133 G HA2 -0.231 3.734 3.960 0.007 0.000 0.216 133 G HA3 -0.231 3.734 3.960 0.007 0.000 0.216 133 G C 1.303 176.254 174.900 0.086 0.000 1.154 133 G CA 0.435 45.565 45.100 0.050 0.000 0.784 133 G HN 0.402 nan 8.290 nan 0.000 0.538 134 F N 1.013 120.952 119.950 -0.018 0.000 2.095 134 F HA -0.030 4.501 4.527 0.007 0.000 0.298 134 F C 2.111 177.888 175.800 -0.038 0.000 1.104 134 F CA 1.293 59.285 58.000 -0.014 0.000 1.232 134 F CB -0.476 38.534 39.000 0.017 0.000 0.987 134 F HN 0.135 nan 8.300 nan 0.000 0.475 135 F N 1.469 121.298 119.950 -0.202 0.000 2.051 135 F HA -0.132 4.399 4.527 0.007 0.000 0.296 135 F C 2.761 178.296 175.800 -0.442 0.000 1.122 135 F CA 2.050 59.825 58.000 -0.376 0.000 1.201 135 F CB -0.773 38.047 39.000 -0.299 0.000 0.978 135 F HN -0.127 nan 8.300 nan 0.000 0.472 136 R N 0.908 121.192 120.500 -0.360 0.000 2.261 136 R HA -0.187 4.157 4.340 0.007 0.000 0.236 136 R C 2.253 178.396 176.300 -0.262 0.000 1.141 136 R CA 1.392 57.295 56.100 -0.329 0.000 1.001 136 R CB -0.591 29.680 30.300 -0.049 0.000 0.866 136 R HN 0.372 nan 8.270 nan 0.000 0.468 137 R N -0.587 119.736 120.500 -0.295 0.000 2.237 137 R HA 0.015 4.359 4.340 0.007 0.000 0.195 137 R C 1.402 177.456 176.300 -0.411 0.000 0.956 137 R CA 1.040 56.987 56.100 -0.255 0.000 1.029 137 R CB 0.188 30.402 30.300 -0.144 0.000 0.972 137 R HN 0.166 nan 8.270 nan 0.000 0.493 138 T N 1.354 115.482 114.554 -0.711 0.000 2.701 138 T HA -0.099 4.256 4.350 0.007 0.000 0.263 138 T C 1.763 176.051 174.700 -0.688 0.000 1.040 138 T CA 0.969 62.485 62.100 -0.972 0.000 1.147 138 T CB -0.153 67.540 68.868 -1.958 0.000 0.865 138 T HN 0.007 nan 8.240 nan 0.000 0.426 139 I N 1.277 121.463 120.570 -0.640 0.000 2.076 139 I HA -0.107 4.067 4.170 0.007 0.000 0.237 139 I C 2.652 178.625 176.117 -0.240 0.000 1.059 139 I CA 1.174 62.253 61.300 -0.368 0.000 1.317 139 I CB -0.643 37.160 38.000 -0.328 0.000 1.037 139 I HN 0.124 nan 8.210 nan 0.000 0.398 140 R N 0.085 120.464 120.500 -0.201 0.000 2.178 140 R HA -0.234 4.110 4.340 0.007 0.000 0.257 140 R C 1.305 177.532 176.300 -0.121 0.000 1.163 140 R CA 1.832 57.862 56.100 -0.116 0.000 0.981 140 R CB -0.177 30.072 30.300 -0.086 0.000 0.878 140 R HN 0.282 nan 8.270 nan 0.000 0.454 141 L N -0.365 120.757 121.223 -0.167 0.000 2.858 141 L HA 0.259 4.604 4.340 0.007 0.000 0.251 141 L C 0.644 177.416 176.870 -0.164 0.000 1.149 141 L CA 0.362 55.118 54.840 -0.141 0.000 0.955 141 L CB 0.545 42.528 42.059 -0.127 0.000 1.289 141 L HN 0.056 nan 8.230 nan 0.000 0.542 142 K N -1.182 119.097 120.400 -0.202 0.000 3.495 142 K HA -0.195 4.129 4.320 0.007 0.000 0.315 142 K C 0.048 176.496 176.600 -0.252 0.000 1.301 142 K CA 0.294 56.466 56.287 -0.193 0.000 0.985 142 K CB -0.975 31.453 32.500 -0.121 0.000 1.244 142 K HN 0.010 nan 8.250 nan 0.000 0.433 143 L N 1.506 122.522 121.223 -0.344 0.000 2.837 143 L HA -0.148 4.196 4.340 0.007 0.000 0.300 143 L C 0.760 177.291 176.870 -0.565 0.000 1.211 143 L CA 1.687 56.247 54.840 -0.468 0.000 0.890 143 L CB -0.696 40.960 42.059 -0.673 0.000 1.200 143 L HN 0.234 nan 8.230 nan 0.000 0.492 144 I N 1.985 122.350 120.570 -0.342 0.000 2.557 144 I HA 0.231 4.405 4.170 0.007 0.000 0.277 144 I C -0.445 175.640 176.117 -0.053 0.000 1.106 144 I CA -1.089 60.102 61.300 -0.181 0.000 1.180 144 I CB 0.189 38.153 38.000 -0.060 0.000 1.392 144 I HN 0.202 nan 8.210 nan 0.000 0.506 145 Y N 2.155 122.548 120.300 0.155 0.000 2.717 145 Y HA -0.004 4.550 4.550 0.007 0.000 0.330 145 Y C 1.096 177.077 175.900 0.136 0.000 1.217 145 Y CA -0.152 58.056 58.100 0.181 0.000 1.506 145 Y CB -0.231 38.411 38.460 0.302 0.000 1.268 145 Y HN 0.642 nan 8.280 nan 0.000 0.561 146 D N 2.250 122.782 120.400 0.220 0.000 2.474 146 D HA -0.056 4.588 4.640 0.007 0.000 0.232 146 D C 0.466 176.668 176.300 -0.163 0.000 1.177 146 D CA 0.029 54.049 54.000 0.033 0.000 0.876 146 D CB 0.605 41.424 40.800 0.032 0.000 1.208 146 D HN 0.593 nan 8.370 nan 0.000 0.464 147 R N 1.475 121.779 120.500 -0.327 0.000 2.738 147 R HA 0.475 4.819 4.340 0.007 0.000 0.275 147 R C -1.158 174.878 176.300 -0.441 0.000 1.121 147 R CA -0.476 55.208 56.100 -0.695 0.000 1.207 147 R CB 0.495 30.540 30.300 -0.424 0.000 1.141 147 R HN 0.547 nan 8.270 nan 0.000 0.571 148 C N 1.807 120.870 119.300 -0.396 0.000 3.234 148 C HA 0.155 4.619 4.460 0.007 0.000 0.439 148 C C -0.063 174.974 174.990 0.078 0.000 0.946 148 C CA -0.824 58.168 59.018 -0.044 0.000 1.193 148 C CB 0.958 28.759 27.740 0.102 0.000 1.579 148 C HN 0.990 nan 8.230 nan 0.000 0.614 149 D N 2.028 122.460 120.400 0.052 0.000 2.202 149 D HA 0.092 4.736 4.640 0.007 0.000 0.214 149 D C 0.790 177.135 176.300 0.075 0.000 0.967 149 D CA 0.890 54.933 54.000 0.072 0.000 0.871 149 D CB -0.066 40.755 40.800 0.035 0.000 1.020 149 D HN 0.645 nan 8.370 nan 0.000 0.474 150 L N 2.882 124.136 121.223 0.052 0.000 2.848 150 L HA -0.133 4.211 4.340 0.007 0.000 0.286 150 L C 0.945 177.841 176.870 0.043 0.000 1.150 150 L CA -0.047 54.817 54.840 0.039 0.000 0.958 150 L CB -0.486 41.592 42.059 0.030 0.000 1.322 150 L HN 0.039 nan 8.230 nan 0.000 0.469 151 N N 3.907 122.623 118.700 0.027 0.000 2.412 151 N HA -0.015 4.729 4.740 0.007 0.000 0.279 151 N C -0.749 174.758 175.510 -0.004 0.000 1.287 151 N CA -0.289 52.769 53.050 0.013 0.000 0.948 151 N CB 0.336 38.825 38.487 0.003 0.000 1.255 151 N HN 0.529 nan 8.380 nan 0.000 0.485 152 C N 4.456 123.750 119.300 -0.009 0.000 2.373 152 C HA 0.311 4.775 4.460 0.007 0.000 0.354 152 C C 0.653 175.589 174.990 -0.090 0.000 1.249 152 C CA -0.879 58.117 59.018 -0.036 0.000 1.784 152 C CB -0.876 26.852 27.740 -0.020 0.000 2.408 152 C HN 0.589 nan 8.230 nan 0.000 0.542 153 R N 2.571 122.996 120.500 -0.125 0.000 2.679 153 R HA 0.391 4.735 4.340 0.007 0.000 0.268 153 R C -0.330 175.748 176.300 -0.370 0.000 1.044 153 R CA 0.399 56.355 56.100 -0.240 0.000 1.105 153 R CB 0.003 30.151 30.300 -0.254 0.000 0.989 153 R HN 0.652 nan 8.270 nan 0.000 0.447 154 I N 3.947 124.271 120.570 -0.410 0.000 2.563 154 I HA 0.241 4.416 4.170 0.007 0.000 0.276 154 I C -0.712 175.232 176.117 -0.288 0.000 1.074 154 I CA -0.748 60.356 61.300 -0.327 0.000 1.124 154 I CB 0.523 38.423 38.000 -0.166 0.000 1.225 154 I HN 0.705 nan 8.210 nan 0.000 0.482 155 H N 2.545 121.594 119.070 -0.035 0.000 2.754 155 H HA 0.530 5.090 4.556 0.007 0.000 0.352 155 H C 0.675 175.980 175.328 -0.038 0.000 1.213 155 H CA -1.379 54.651 56.048 -0.030 0.000 1.244 155 H CB 0.550 30.301 29.762 -0.019 0.000 1.843 155 H HN 0.060 nan 8.280 nan 0.000 0.587 156 K N -0.233 120.247 120.400 0.132 0.000 2.128 156 K HA -0.348 3.976 4.320 0.007 0.000 0.220 156 K C 1.607 178.228 176.600 0.034 0.000 1.049 156 K CA 2.642 58.959 56.287 0.050 0.000 0.948 156 K CB -0.096 32.419 32.500 0.024 0.000 0.742 156 K HN 0.541 nan 8.250 nan 0.000 0.465 157 K N -0.207 120.229 120.400 0.060 0.000 2.276 157 K HA -0.004 4.320 4.320 0.007 0.000 0.198 157 K C 1.993 178.612 176.600 0.033 0.000 1.052 157 K CA 0.863 57.167 56.287 0.029 0.000 0.984 157 K CB 0.315 32.819 32.500 0.008 0.000 0.836 157 K HN 0.171 nan 8.250 nan 0.000 0.490 158 S N 1.186 116.946 115.700 0.101 0.000 2.481 158 S HA -0.159 4.315 4.470 0.007 0.000 0.231 158 S C 1.780 176.351 174.600 -0.048 0.000 0.996 158 S CA 0.624 58.846 58.200 0.036 0.000 0.942 158 S CB -0.396 62.838 63.200 0.057 0.000 0.768 158 S HN 0.390 nan 8.310 nan 0.000 0.520 159 R N 2.746 123.207 120.500 -0.065 0.000 2.159 159 R HA -0.171 4.173 4.340 0.007 0.000 0.249 159 R C 1.079 177.254 176.300 -0.210 0.000 1.136 159 R CA 2.086 58.101 56.100 -0.143 0.000 0.951 159 R CB -1.061 29.155 30.300 -0.139 0.000 0.876 159 R HN 0.352 nan 8.270 nan 0.000 0.440 160 N N 0.300 118.895 118.700 -0.175 0.000 2.362 160 N HA 0.024 4.768 4.740 0.007 0.000 0.204 160 N C 0.441 175.869 175.510 -0.135 0.000 1.166 160 N CA 0.262 53.196 53.050 -0.194 0.000 0.831 160 N CB 0.492 38.892 38.487 -0.146 0.000 1.008 160 N HN 0.311 nan 8.380 nan 0.000 0.472 161 K N -0.056 120.279 120.400 -0.108 0.000 2.137 161 K HA 0.072 4.396 4.320 0.007 0.000 0.202 161 K C 0.482 177.046 176.600 -0.061 0.000 1.052 161 K CA 0.348 56.594 56.287 -0.068 0.000 0.961 161 K CB 0.155 32.630 32.500 -0.043 0.000 0.741 161 K HN 0.050 nan 8.250 nan 0.000 0.452 162 C N 1.565 120.821 119.300 -0.073 0.000 2.571 162 C HA 0.272 4.736 4.460 0.007 0.000 0.343 162 C C 1.330 176.298 174.990 -0.037 0.000 1.082 162 C CA -0.697 58.306 59.018 -0.025 0.000 1.339 162 C CB 0.475 28.234 27.740 0.032 0.000 1.893 162 C HN 0.434 nan 8.230 nan 0.000 0.445 163 Q N 1.872 121.624 119.800 -0.081 0.000 2.291 163 Q HA -0.187 4.158 4.340 0.007 0.000 0.206 163 Q C 1.057 177.217 176.000 0.268 0.000 0.976 163 Q CA 1.696 57.415 55.803 -0.140 0.000 0.875 163 Q CB 0.144 28.443 28.738 -0.730 0.000 0.927 163 Q HN 0.955 nan 8.270 nan 0.000 0.450 164 Y N -0.458 119.959 120.300 0.196 0.000 2.269 164 Y HA -0.139 4.415 4.550 0.007 0.000 0.294 164 Y C 2.058 178.099 175.900 0.234 0.000 1.120 164 Y CA 0.715 59.002 58.100 0.313 0.000 1.159 164 Y CB -0.279 38.307 38.460 0.210 0.000 1.024 164 Y HN 0.059 nan 8.280 nan 0.000 0.532 165 C N 0.616 119.956 119.300 0.067 0.000 2.446 165 C HA -0.027 4.437 4.460 0.007 0.000 0.279 165 C C 2.784 177.750 174.990 -0.039 0.000 1.366 165 C CA 1.099 60.080 59.018 -0.063 0.000 1.763 165 C CB -1.164 26.581 27.740 0.008 0.000 1.929 165 C HN 0.535 nan 8.230 nan 0.000 0.509 166 R N 0.113 120.641 120.500 0.048 0.000 2.062 166 R HA -0.054 4.290 4.340 0.007 0.000 0.229 166 R C 1.975 178.483 176.300 0.347 0.000 1.128 166 R CA 1.237 57.383 56.100 0.077 0.000 0.960 166 R CB -0.536 29.670 30.300 -0.155 0.000 0.855 166 R HN 0.548 nan 8.270 nan 0.000 0.432 167 F N 1.059 121.267 119.950 0.428 0.000 2.805 167 F HA -0.100 4.431 4.527 0.007 0.000 0.301 167 F C 1.846 177.693 175.800 0.079 0.000 1.196 167 F CA 0.102 58.331 58.000 0.381 0.000 1.439 167 F CB 0.328 39.555 39.000 0.378 0.000 1.117 167 F HN 0.191 nan 8.300 nan 0.000 0.581 168 Q N 0.880 120.616 119.800 -0.106 0.000 2.377 168 Q HA 0.001 4.345 4.340 0.007 0.000 0.193 168 Q C 2.191 178.082 176.000 -0.182 0.000 0.986 168 Q CA 1.332 56.955 55.803 -0.300 0.000 0.851 168 Q CB -0.370 28.125 28.738 -0.405 0.000 0.986 168 Q HN 0.253 nan 8.270 nan 0.000 0.559 169 K N 0.013 120.342 120.400 -0.118 0.000 2.077 169 K HA -0.259 4.065 4.320 0.007 0.000 0.213 169 K C 2.175 178.721 176.600 -0.091 0.000 1.051 169 K CA 2.245 58.477 56.287 -0.091 0.000 0.929 169 K CB -0.617 31.840 32.500 -0.071 0.000 0.715 169 K HN 0.606 nan 8.250 nan 0.000 0.451 170 C N -0.011 119.250 119.300 -0.065 0.000 2.413 170 C HA -0.068 4.396 4.460 0.007 0.000 0.277 170 C C 2.454 177.330 174.990 -0.190 0.000 1.228 170 C CA 0.626 59.578 59.018 -0.111 0.000 1.731 170 C CB -1.389 26.315 27.740 -0.060 0.000 2.042 170 C HN 0.494 nan 8.230 nan 0.000 0.468 171 L N 1.470 122.576 121.223 -0.196 0.000 2.187 171 L HA -0.089 4.255 4.340 0.007 0.000 0.213 171 L C 2.877 179.652 176.870 -0.159 0.000 1.100 171 L CA 1.458 56.172 54.840 -0.209 0.000 0.765 171 L CB -0.582 41.311 42.059 -0.277 0.000 0.904 171 L HN 0.525 nan 8.230 nan 0.000 0.437 172 A N -0.427 122.308 122.820 -0.141 0.000 2.302 172 A HA 0.245 4.569 4.320 0.007 0.000 0.219 172 A C 0.889 178.421 177.584 -0.087 0.000 1.243 172 A CA 0.579 52.554 52.037 -0.104 0.000 0.856 172 A CB -0.301 18.641 19.000 -0.096 0.000 0.893 172 A HN 0.264 nan 8.150 nan 0.000 0.491 173 V N -5.292 114.560 119.914 -0.103 0.000 3.301 173 V HA 0.628 4.752 4.120 0.007 0.000 0.477 173 V C 0.494 176.520 176.094 -0.113 0.000 1.564 173 V CA -0.155 62.092 62.300 -0.087 0.000 1.946 173 V CB -0.984 30.794 31.823 -0.075 0.000 1.281 173 V HN 1.478 nan 8.190 nan 0.000 0.655 174 G N 0.484 109.215 108.800 -0.116 0.000 2.826 174 G HA2 -0.076 3.888 3.960 0.007 0.000 0.233 174 G HA3 -0.076 3.888 3.960 0.007 0.000 0.233 174 G C 0.063 174.844 174.900 -0.199 0.000 1.296 174 G CA -0.257 44.763 45.100 -0.133 0.000 1.001 174 G HN 1.190 nan 8.290 nan 0.000 0.576 175 M N 0.268 119.693 119.600 -0.292 0.000 3.797 175 M HA -0.066 4.418 4.480 0.007 0.000 0.160 175 M C 0.140 176.221 176.300 -0.364 0.000 1.488 175 M CA 1.295 56.280 55.300 -0.524 0.000 1.019 175 M CB -2.036 30.089 32.600 -0.792 0.000 1.326 175 M HN 1.804 nan 8.290 nan 0.000 0.403 176 S N 0.723 116.395 115.700 -0.047 0.000 2.538 176 S HA 0.452 4.926 4.470 0.007 0.000 0.288 176 S C 0.355 175.216 174.600 0.435 0.000 1.108 176 S CA -0.612 57.717 58.200 0.215 0.000 0.971 176 S CB 1.314 64.588 63.200 0.125 0.000 1.041 176 S HN 0.614 nan 8.310 nan 0.000 0.483 177 H N 3.600 122.951 119.070 0.469 0.000 2.612 177 H HA 0.258 4.818 4.556 0.007 0.000 0.285 177 H C 0.397 175.866 175.328 0.235 0.000 1.066 177 H CA 0.587 56.915 56.048 0.466 0.000 1.180 177 H CB -0.194 29.745 29.762 0.295 0.000 1.312 177 H HN 0.554 nan 8.280 nan 0.000 0.606 178 N N -0.546 118.333 118.700 0.298 0.000 2.905 178 N HA 0.101 4.845 4.740 0.007 0.000 0.237 178 N C 1.632 177.205 175.510 0.104 0.000 1.017 178 N CA 1.092 54.248 53.050 0.175 0.000 1.127 178 N CB -0.372 38.195 38.487 0.133 0.000 1.608 178 N HN 0.134 nan 8.380 nan 0.000 0.522 179 A N 1.566 124.434 122.820 0.079 0.000 2.292 179 A HA 0.013 4.337 4.320 0.007 0.000 0.205 179 A C 0.507 178.089 177.584 -0.003 0.000 1.243 179 A CA 0.117 52.182 52.037 0.047 0.000 0.783 179 A CB -1.670 17.359 19.000 0.048 0.000 0.760 179 A HN 0.504 nan 8.150 nan 0.000 0.498 180 I N -1.256 119.258 120.570 -0.093 0.000 2.886 180 I HA 0.039 4.213 4.170 0.007 0.000 0.293 180 I C 0.553 176.476 176.117 -0.323 0.000 1.157 180 I CA -0.057 61.041 61.300 -0.335 0.000 1.472 180 I CB -0.174 37.474 38.000 -0.587 0.000 1.492 180 I HN 0.154 nan 8.210 nan 0.000 0.652 181 R N 6.970 127.395 120.500 -0.126 0.000 2.419 181 R HA 0.279 4.623 4.340 0.007 0.000 0.305 181 R C -0.695 175.555 176.300 -0.083 0.000 1.242 181 R CA -0.456 55.616 56.100 -0.047 0.000 1.105 181 R CB 0.123 30.436 30.300 0.021 0.000 1.116 181 R HN 0.553 nan 8.270 nan 0.000 0.523 182 F N 1.995 121.949 119.950 0.007 0.000 2.380 182 F HA 0.321 4.852 4.527 0.007 0.000 0.295 182 F C 1.856 177.647 175.800 -0.015 0.000 1.292 182 F CA 1.619 59.615 58.000 -0.005 0.000 1.248 182 F CB 0.142 39.139 39.000 -0.004 0.000 1.338 182 F HN 0.785 nan 8.300 nan 0.000 0.524 183 G N 0.147 109.092 108.800 0.241 0.000 2.545 183 G HA2 -0.172 3.792 3.960 0.007 0.000 0.216 183 G HA3 -0.172 3.792 3.960 0.007 0.000 0.216 183 G C -0.957 173.976 174.900 0.055 0.000 1.314 183 G CA -0.516 44.648 45.100 0.107 0.000 0.906 183 G HN 0.782 nan 8.290 nan 0.000 0.563 184 R N -0.441 120.073 120.500 0.023 0.000 2.540 184 R HA 0.634 4.978 4.340 0.007 0.000 0.287 184 R C 0.573 176.859 176.300 -0.023 0.000 0.980 184 R CA -0.777 55.325 56.100 0.004 0.000 0.966 184 R CB 1.003 31.305 30.300 0.004 0.000 1.106 184 R HN 0.763 nan 8.270 nan 0.000 0.480 185 M N 7.306 126.885 119.600 -0.036 0.000 2.364 185 M HA 0.107 4.591 4.480 0.007 0.000 0.342 185 M C -1.479 174.789 176.300 -0.052 0.000 1.601 185 M CA -0.932 54.328 55.300 -0.067 0.000 1.156 185 M CB 1.069 33.632 32.600 -0.061 0.000 1.912 185 M HN 0.526 nan 8.290 nan 0.000 0.460 186 P HA -0.156 nan 4.420 nan 0.000 0.214 186 P C -0.190 177.086 177.300 -0.040 0.000 1.162 186 P CA 1.457 64.530 63.100 -0.044 0.000 0.874 186 P CB 0.052 31.724 31.700 -0.047 0.000 0.784 187 Q N -0.799 118.970 119.800 -0.050 0.000 2.656 187 Q HA 0.488 4.833 4.340 0.007 0.000 0.389 187 Q C 0.930 176.905 176.000 -0.041 0.000 0.883 187 Q CA -0.398 55.381 55.803 -0.039 0.000 1.056 187 Q CB -0.030 28.686 28.738 -0.036 0.000 1.391 187 Q HN 0.088 nan 8.270 nan 0.000 0.399 188 A N 1.852 124.649 122.820 -0.039 0.000 1.929 188 A HA -0.368 3.956 4.320 0.007 0.000 0.221 188 A C 1.778 179.348 177.584 -0.023 0.000 1.211 188 A CA 2.271 54.289 52.037 -0.032 0.000 0.657 188 A CB -0.569 18.418 19.000 -0.023 0.000 0.827 188 A HN 0.690 nan 8.150 nan 0.000 0.462 189 E N -1.036 119.153 120.200 -0.019 0.000 2.181 189 E HA -0.399 3.955 4.350 0.007 0.000 0.225 189 E C 2.010 178.603 176.600 -0.012 0.000 1.073 189 E CA 2.039 58.430 56.400 -0.014 0.000 0.916 189 E CB -0.300 29.392 29.700 -0.013 0.000 0.793 189 E HN 0.553 nan 8.360 nan 0.000 0.472 190 K N 0.506 120.897 120.400 -0.015 0.000 2.127 190 K HA -0.200 4.124 4.320 0.007 0.000 0.212 190 K C 0.986 177.584 176.600 -0.004 0.000 1.050 190 K CA 1.730 58.010 56.287 -0.011 0.000 0.929 190 K CB 0.147 32.637 32.500 -0.018 0.000 0.715 190 K HN 0.075 nan 8.250 nan 0.000 0.457 191 E N -0.933 119.266 120.200 -0.002 0.000 2.995 191 E HA 0.050 4.404 4.350 0.007 0.000 0.203 191 E C -0.149 176.448 176.600 -0.004 0.000 0.980 191 E CA -0.056 56.349 56.400 0.008 0.000 1.172 191 E CB 1.075 30.797 29.700 0.038 0.000 1.088 191 E HN 0.037 nan 8.360 nan 0.000 0.463 192 K N 0.759 121.153 120.400 -0.010 0.000 2.410 192 K HA 0.237 4.561 4.320 0.007 0.000 0.200 192 K C 0.642 177.234 176.600 -0.013 0.000 1.023 192 K CA 0.184 56.463 56.287 -0.014 0.000 1.149 192 K CB -0.060 32.432 32.500 -0.013 0.000 0.859 192 K HN 0.056 nan 8.250 nan 0.000 0.514 193 L N 0.941 122.158 121.223 -0.011 0.000 2.872 193 L HA 0.299 4.643 4.340 0.007 0.000 0.245 193 L C -0.077 176.785 176.870 -0.013 0.000 1.211 193 L CA -0.331 54.503 54.840 -0.010 0.000 1.013 193 L CB -0.373 41.682 42.059 -0.006 0.000 1.326 193 L HN 0.157 nan 8.230 nan 0.000 0.525 194 L N -1.810 119.401 121.223 -0.020 0.000 1.641 194 L HA -0.394 3.950 4.340 0.007 0.000 0.351 194 L C 1.615 178.472 176.870 -0.021 0.000 1.082 194 L CA 0.440 55.263 54.840 -0.028 0.000 1.226 194 L CB -0.590 41.453 42.059 -0.027 0.000 0.561 194 L HN 0.310 nan 8.230 nan 0.000 0.249 195 A N 0.033 122.837 122.820 -0.025 0.000 1.836 195 A HA -0.113 4.211 4.320 0.007 0.000 0.215 195 A C 0.678 178.258 177.584 -0.008 0.000 1.214 195 A CA 1.781 53.809 52.037 -0.014 0.000 0.636 195 A CB -0.417 18.572 19.000 -0.018 0.000 0.847 195 A HN 0.676 nan 8.150 nan 0.000 0.451 196 E N 0.437 120.630 120.200 -0.012 0.000 1.985 196 E HA 0.276 4.630 4.350 0.007 0.000 0.268 196 E C 0.468 177.063 176.600 -0.008 0.000 1.219 196 E CA 0.178 56.573 56.400 -0.009 0.000 0.942 196 E CB 0.395 30.088 29.700 -0.012 0.000 1.045 196 E HN 0.586 nan 8.360 nan 0.000 0.413 197 I N 0.723 121.291 120.570 -0.005 0.000 3.649 197 I HA -0.143 4.031 4.170 0.007 0.000 0.234 197 I C 2.038 178.153 176.117 -0.003 0.000 1.053 197 I CA 0.488 61.786 61.300 -0.004 0.000 1.538 197 I CB -0.266 37.732 38.000 -0.002 0.000 1.445 197 I HN 0.287 nan 8.210 nan 0.000 0.464 198 S N -0.624 115.075 115.700 -0.002 0.000 2.501 198 S HA 0.076 4.550 4.470 0.007 0.000 0.220 198 S C 1.600 176.198 174.600 -0.002 0.000 0.997 198 S CA 0.292 58.491 58.200 -0.002 0.000 0.919 198 S CB -0.034 63.165 63.200 -0.001 0.000 0.778 198 S HN 0.220 nan 8.310 nan 0.000 0.523 199 S N 1.499 117.198 115.700 -0.002 0.000 2.593 199 S HA 0.137 4.611 4.470 0.007 0.000 0.217 199 S C 1.020 175.617 174.600 -0.005 0.000 0.966 199 S CA 0.305 58.504 58.200 -0.003 0.000 0.914 199 S CB -0.080 63.119 63.200 -0.002 0.000 0.776 199 S HN 0.521 nan 8.310 nan 0.000 0.523 200 D N 2.525 122.922 120.400 -0.005 0.000 2.216 200 D HA 0.033 4.677 4.640 0.007 0.000 0.208 200 D C 1.509 177.805 176.300 -0.006 0.000 0.960 200 D CA 0.411 54.407 54.000 -0.007 0.000 0.861 200 D CB -0.089 40.707 40.800 -0.007 0.000 0.985 200 D HN 0.512 nan 8.370 nan 0.000 0.493 201 I N -1.910 118.657 120.570 -0.005 0.000 3.493 201 I HA 0.098 4.273 4.170 0.007 0.000 0.311 201 I C -0.053 176.061 176.117 -0.004 0.000 1.210 201 I CA 0.657 61.954 61.300 -0.004 0.000 1.210 201 I CB -0.178 37.820 38.000 -0.003 0.000 0.993 201 I HN -0.241 nan 8.210 nan 0.000 0.539 202 D N -0.117 120.280 120.400 -0.005 0.000 2.403 202 D HA 0.007 4.651 4.640 0.007 0.000 0.280 202 D C 1.970 178.266 176.300 -0.007 0.000 1.091 202 D CA 0.249 54.246 54.000 -0.006 0.000 0.884 202 D CB 0.295 41.092 40.800 -0.005 0.000 1.427 202 D HN 0.303 nan 8.370 nan 0.000 0.504 203 Q N -0.161 119.634 119.800 -0.008 0.000 2.324 203 Q HA 0.162 4.506 4.340 0.007 0.000 0.207 203 Q C 0.925 176.920 176.000 -0.010 0.000 0.928 203 Q CA 0.211 56.008 55.803 -0.010 0.000 0.890 203 Q CB 0.618 29.349 28.738 -0.012 0.000 1.001 203 Q HN 0.112 nan 8.270 nan 0.000 0.517 204 L N 1.871 123.089 121.223 -0.008 0.000 2.747 204 L HA 0.117 4.461 4.340 0.007 0.000 0.248 204 L C -0.845 176.022 176.870 -0.005 0.000 1.191 204 L CA 0.537 55.373 54.840 -0.007 0.000 1.003 204 L CB -0.622 41.434 42.059 -0.006 0.000 1.235 204 L HN 0.051 nan 8.230 nan 0.000 0.426 205 N N -1.405 117.292 118.700 -0.006 0.000 2.961 205 N HA 0.337 5.081 4.740 0.007 0.000 0.245 205 N C -2.625 172.881 175.510 -0.007 0.000 1.404 205 N CA -0.616 52.431 53.050 -0.006 0.000 0.880 205 N CB 1.630 40.114 38.487 -0.005 0.000 1.461 205 N HN -0.267 nan 8.380 nan 0.000 0.510 206 P HA 0.105 nan 4.420 nan 0.000 0.203 206 P C 0.759 178.055 177.300 -0.006 0.000 1.206 206 P CA 1.109 64.205 63.100 -0.006 0.000 0.896 206 P CB 0.875 32.571 31.700 -0.006 0.000 0.728 207 E N 0.477 120.674 120.200 -0.006 0.000 2.112 207 E HA -0.093 4.261 4.350 0.007 0.000 0.190 207 E C 2.195 178.792 176.600 -0.005 0.000 0.979 207 E CA 1.375 57.772 56.400 -0.006 0.000 0.814 207 E CB -0.814 28.883 29.700 -0.006 0.000 0.762 207 E HN 0.210 nan 8.360 nan 0.000 0.460 208 S N -0.039 115.657 115.700 -0.007 0.000 2.440 208 S HA -0.147 4.327 4.470 0.007 0.000 0.238 208 S C 2.165 176.762 174.600 -0.004 0.000 1.010 208 S CA 0.936 59.132 58.200 -0.008 0.000 0.972 208 S CB -0.409 62.784 63.200 -0.012 0.000 0.774 208 S HN 0.312 nan 8.310 nan 0.000 0.501 209 A N 2.420 125.238 122.820 -0.004 0.000 1.948 209 A HA -0.173 4.152 4.320 0.007 0.000 0.220 209 A C 1.997 179.582 177.584 0.002 0.000 1.177 209 A CA 1.796 53.831 52.037 -0.002 0.000 0.636 209 A CB -0.714 18.284 19.000 -0.002 0.000 0.815 209 A HN 0.601 nan 8.150 nan 0.000 0.449 210 D N -0.364 120.037 120.400 0.001 0.000 2.213 210 D HA -0.006 4.638 4.640 0.007 0.000 0.205 210 D C 1.969 178.276 176.300 0.011 0.000 0.961 210 D CA 0.626 54.628 54.000 0.003 0.000 0.853 210 D CB -0.199 40.600 40.800 -0.002 0.000 0.967 210 D HN 0.439 nan 8.370 nan 0.000 0.496 211 L N 0.529 121.758 121.223 0.010 0.000 2.083 211 L HA -0.161 4.184 4.340 0.007 0.000 0.209 211 L C 2.594 179.480 176.870 0.026 0.000 1.083 211 L CA 0.841 55.691 54.840 0.017 0.000 0.752 211 L CB -0.115 41.949 42.059 0.007 0.000 0.899 211 L HN -0.097 nan 8.230 nan 0.000 0.433 212 R N 0.051 120.561 120.500 0.016 0.000 2.081 212 R HA -0.127 4.218 4.340 0.007 0.000 0.235 212 R C 2.271 178.590 176.300 0.033 0.000 1.131 212 R CA 1.594 57.703 56.100 0.015 0.000 0.960 212 R CB -0.684 29.618 30.300 0.003 0.000 0.856 212 R HN 0.373 nan 8.270 nan 0.000 0.436 213 A N 0.356 123.196 122.820 0.034 0.000 1.858 213 A HA -0.165 4.159 4.320 0.007 0.000 0.216 213 A C 2.045 179.681 177.584 0.085 0.000 1.190 213 A CA 1.549 53.616 52.037 0.049 0.000 0.617 213 A CB -0.882 18.134 19.000 0.026 0.000 0.827 213 A HN 0.322 nan 8.150 nan 0.000 0.443 214 L N -0.054 121.211 121.223 0.070 0.000 2.013 214 L HA -0.170 4.174 4.340 0.007 0.000 0.212 214 L C 2.694 179.658 176.870 0.157 0.000 1.073 214 L CA 2.476 57.378 54.840 0.103 0.000 0.753 214 L CB -0.835 41.266 42.059 0.070 0.000 0.890 214 L HN 0.382 nan 8.230 nan 0.000 0.432 215 A N -0.682 122.208 122.820 0.118 0.000 1.917 215 A HA -0.308 4.016 4.320 0.007 0.000 0.219 215 A C 2.359 180.040 177.584 0.161 0.000 1.182 215 A CA 2.251 54.362 52.037 0.124 0.000 0.633 215 A CB -0.689 18.353 19.000 0.070 0.000 0.819 215 A HN 0.480 nan 8.150 nan 0.000 0.448 216 K N -0.583 119.904 120.400 0.145 0.000 2.001 216 K HA -0.173 4.152 4.320 0.007 0.000 0.208 216 K C 1.897 178.649 176.600 0.254 0.000 1.048 216 K CA 2.092 58.485 56.287 0.177 0.000 0.932 216 K CB -0.733 31.840 32.500 0.121 0.000 0.715 216 K HN 0.621 nan 8.250 nan 0.000 0.437 217 H N 0.394 119.541 119.070 0.128 0.000 2.252 217 H HA -0.143 4.417 4.556 0.006 0.000 0.292 217 H C 1.765 177.186 175.328 0.155 0.000 1.082 217 H CA 2.827 58.943 56.048 0.113 0.000 1.229 217 H CB -0.513 29.292 29.762 0.071 0.000 1.353 217 H HN 0.182 nan 8.280 nan 0.000 0.488 218 L N -0.909 120.436 121.223 0.202 0.000 2.129 218 L HA -0.242 4.102 4.340 0.007 0.000 0.212 218 L C 2.359 179.402 176.870 0.289 0.000 1.087 218 L CA 1.617 56.599 54.840 0.237 0.000 0.757 218 L CB -0.671 41.564 42.059 0.293 0.000 0.896 218 L HN 0.390 nan 8.230 nan 0.000 0.434 219 Y N 1.140 121.512 120.300 0.119 0.000 2.130 219 Y HA -0.233 4.322 4.550 0.009 0.000 0.287 219 Y C 2.320 178.277 175.900 0.095 0.000 1.124 219 Y CA 1.658 59.793 58.100 0.058 0.000 1.118 219 Y CB -0.261 38.204 38.460 0.009 0.000 0.994 219 Y HN 0.110 nan 8.280 nan 0.000 0.497 220 D N -0.580 119.866 120.400 0.077 0.000 2.228 220 D HA -0.190 4.455 4.640 0.007 0.000 0.203 220 D C 2.295 178.530 176.300 -0.110 0.000 0.988 220 D CA 1.536 55.524 54.000 -0.021 0.000 0.864 220 D CB -0.325 40.528 40.800 0.089 0.000 0.928 220 D HN 0.372 nan 8.370 nan 0.000 0.469 221 S N -1.083 114.564 115.700 -0.088 0.000 2.406 221 S HA -0.150 4.324 4.470 0.007 0.000 0.224 221 S C 1.967 176.554 174.600 -0.022 0.000 1.030 221 S CA 0.201 58.358 58.200 -0.072 0.000 0.958 221 S CB -0.305 62.831 63.200 -0.106 0.000 0.811 221 S HN 0.311 nan 8.310 nan 0.000 0.489 222 Y N 2.445 122.657 120.300 -0.147 0.000 2.224 222 Y HA -0.069 4.486 4.550 0.008 0.000 0.289 222 Y C 1.754 177.423 175.900 -0.385 0.000 1.146 222 Y CA 1.530 59.397 58.100 -0.389 0.000 1.182 222 Y CB -0.354 37.962 38.460 -0.241 0.000 0.983 222 Y HN 0.254 nan 8.280 nan 0.000 0.524 223 I N 0.253 120.764 120.570 -0.097 0.000 2.394 223 I HA -0.212 3.962 4.170 0.007 0.000 0.251 223 I C 1.805 177.821 176.117 -0.169 0.000 1.136 223 I CA 1.374 62.595 61.300 -0.132 0.000 1.425 223 I CB -1.124 36.747 38.000 -0.216 0.000 1.079 223 I HN 0.163 nan 8.210 nan 0.000 0.425 224 K N 0.404 120.684 120.400 -0.199 0.000 2.361 224 K HA 0.103 4.427 4.320 0.007 0.000 0.196 224 K C 2.203 178.639 176.600 -0.273 0.000 1.039 224 K CA 0.350 56.529 56.287 -0.180 0.000 1.001 224 K CB -0.027 32.395 32.500 -0.130 0.000 0.795 224 K HN 0.093 nan 8.250 nan 0.000 0.495 225 S N 0.056 115.458 115.700 -0.496 0.000 2.371 225 S HA 0.133 4.607 4.470 0.007 0.000 0.221 225 S C 0.071 174.224 174.600 -0.744 0.000 1.036 225 S CA 0.607 58.366 58.200 -0.735 0.000 0.965 225 S CB -0.057 62.428 63.200 -1.192 0.000 0.845 225 S HN 0.114 nan 8.310 nan 0.000 0.475 226 F N 1.280 121.050 119.950 -0.301 0.000 2.443 226 F HA 0.481 5.012 4.527 0.006 0.000 0.335 226 F C -1.902 173.775 175.800 -0.206 0.000 1.104 226 F CA -2.775 55.049 58.000 -0.294 0.000 1.013 226 F CB 0.082 38.804 39.000 -0.463 0.000 1.136 226 F HN -0.080 nan 8.300 nan 0.000 0.470 227 P HA -0.107 nan 4.420 nan 0.000 0.203 227 P C 0.262 177.581 177.300 0.031 0.000 1.202 227 P CA 0.384 63.492 63.100 0.013 0.000 0.917 227 P CB 0.173 31.884 31.700 0.017 0.000 0.750 228 L N 1.963 123.207 121.223 0.034 0.000 2.699 228 L HA 0.081 4.425 4.340 0.007 0.000 0.283 228 L C 0.347 177.246 176.870 0.048 0.000 1.166 228 L CA 0.330 55.196 54.840 0.043 0.000 1.043 228 L CB -1.643 40.439 42.059 0.038 0.000 1.369 228 L HN 0.121 nan 8.230 nan 0.000 0.462 229 T N 0.422 115.027 114.554 0.083 0.000 2.754 229 T HA 0.184 4.538 4.350 0.007 0.000 0.286 229 T C 1.136 175.925 174.700 0.148 0.000 0.997 229 T CA -0.130 62.058 62.100 0.146 0.000 0.982 229 T CB 0.903 69.898 68.868 0.211 0.000 1.027 229 T HN 0.556 nan 8.240 nan 0.000 0.529 230 K N 0.627 121.144 120.400 0.196 0.000 2.097 230 K HA -0.040 4.284 4.320 0.007 0.000 0.206 230 K C 2.386 179.065 176.600 0.130 0.000 1.049 230 K CA 1.466 57.848 56.287 0.159 0.000 0.933 230 K CB -1.054 31.552 32.500 0.177 0.000 0.717 230 K HN 0.708 nan 8.250 nan 0.000 0.442 231 A N 1.463 124.367 122.820 0.140 0.000 1.863 231 A HA -0.329 3.995 4.320 0.007 0.000 0.218 231 A C 1.950 179.589 177.584 0.092 0.000 1.233 231 A CA 2.512 54.617 52.037 0.113 0.000 0.655 231 A CB -0.806 18.270 19.000 0.126 0.000 0.839 231 A HN 0.436 nan 8.150 nan 0.000 0.454 232 K N -0.677 119.778 120.400 0.093 0.000 1.987 232 K HA -0.146 4.178 4.320 0.007 0.000 0.216 232 K C 2.339 178.984 176.600 0.075 0.000 1.051 232 K CA 1.412 57.746 56.287 0.078 0.000 0.942 232 K CB -0.562 31.984 32.500 0.075 0.000 0.722 232 K HN 0.477 nan 8.250 nan 0.000 0.444 233 A N 1.814 124.685 122.820 0.084 0.000 2.009 233 A HA -0.249 4.075 4.320 0.007 0.000 0.222 233 A C 2.067 179.699 177.584 0.080 0.000 1.175 233 A CA 1.702 53.793 52.037 0.089 0.000 0.651 233 A CB -0.463 18.598 19.000 0.102 0.000 0.815 233 A HN 0.188 nan 8.150 nan 0.000 0.459 234 R N -0.898 119.646 120.500 0.075 0.000 2.119 234 R HA 0.075 4.419 4.340 0.007 0.000 0.222 234 R C 2.447 178.772 176.300 0.042 0.000 1.088 234 R CA 1.201 57.336 56.100 0.059 0.000 0.984 234 R CB -1.081 29.254 30.300 0.058 0.000 0.884 234 R HN 0.555 nan 8.270 nan 0.000 0.447 235 A N 1.503 124.350 122.820 0.045 0.000 1.877 235 A HA -0.123 4.201 4.320 0.007 0.000 0.216 235 A C 2.269 179.868 177.584 0.025 0.000 1.186 235 A CA 1.194 53.251 52.037 0.034 0.000 0.620 235 A CB -0.496 18.529 19.000 0.041 0.000 0.822 235 A HN 0.164 nan 8.150 nan 0.000 0.443 236 I N -0.295 120.295 120.570 0.032 0.000 2.142 236 I HA -0.253 3.921 4.170 0.007 0.000 0.240 236 I C 2.101 178.211 176.117 -0.011 0.000 1.078 236 I CA 1.291 62.604 61.300 0.021 0.000 1.343 236 I CB -0.499 37.529 38.000 0.045 0.000 1.046 236 I HN 0.239 nan 8.210 nan 0.000 0.405 237 L N 0.174 121.396 121.223 -0.003 0.000 2.549 237 L HA -0.101 4.243 4.340 0.007 0.000 0.229 237 L C 1.743 178.587 176.870 -0.044 0.000 1.158 237 L CA 0.869 55.683 54.840 -0.042 0.000 0.842 237 L CB -0.711 41.354 42.059 0.011 0.000 0.952 237 L HN 0.295 nan 8.230 nan 0.000 0.452 238 T N -1.470 113.071 114.554 -0.021 0.000 3.023 238 T HA 0.204 4.558 4.350 0.007 0.000 0.253 238 T C 1.470 176.157 174.700 -0.021 0.000 1.038 238 T CA 0.572 62.661 62.100 -0.018 0.000 0.962 238 T CB 0.808 69.675 68.868 -0.002 0.000 1.018 238 T HN 0.472 nan 8.240 nan 0.000 0.521 239 G N 2.622 111.408 108.800 -0.023 0.000 2.189 239 G HA2 -0.317 3.647 3.960 0.007 0.000 0.267 239 G HA3 -0.317 3.647 3.960 0.007 0.000 0.267 239 G C 0.444 175.342 174.900 -0.004 0.000 0.975 239 G CA 0.235 45.324 45.100 -0.019 0.000 0.644 239 G HN 0.507 nan 8.290 nan 0.000 0.537 240 K N 1.087 121.488 120.400 0.002 0.000 3.277 240 K HA 0.327 4.652 4.320 0.007 0.000 0.280 240 K C 0.412 177.022 176.600 0.016 0.000 1.182 240 K CA 0.668 56.961 56.287 0.009 0.000 1.219 240 K CB 0.174 32.680 32.500 0.011 0.000 1.373 240 K HN 0.269 nan 8.250 nan 0.000 0.392 241 T N -0.800 113.764 114.554 0.016 0.000 2.909 241 T HA 0.098 4.453 4.350 0.007 0.000 0.299 241 T C 0.488 175.200 174.700 0.021 0.000 1.073 241 T CA -0.753 61.360 62.100 0.023 0.000 0.999 241 T CB 1.507 70.391 68.868 0.027 0.000 1.098 241 T HN 0.242 nan 8.240 nan 0.000 0.477 242 T N 1.013 115.582 114.554 0.024 0.000 3.500 242 T HA 0.291 4.645 4.350 0.007 0.000 0.244 242 T C -0.027 174.688 174.700 0.025 0.000 0.962 242 T CA -0.354 61.760 62.100 0.023 0.000 0.932 242 T CB -0.515 68.366 68.868 0.023 0.000 1.096 242 T HN 0.476 nan 8.240 nan 0.000 0.617 243 D N 1.056 121.472 120.400 0.026 0.000 2.392 243 D HA 0.442 5.086 4.640 0.007 0.000 0.246 243 D C -0.298 176.019 176.300 0.029 0.000 1.013 243 D CA -0.698 53.320 54.000 0.031 0.000 0.993 243 D CB 1.755 42.578 40.800 0.037 0.000 1.219 243 D HN 0.204 nan 8.370 nan 0.000 0.538 244 K N -0.043 120.377 120.400 0.034 0.000 2.218 244 K HA 0.320 4.644 4.320 0.007 0.000 0.276 244 K C -0.143 176.483 176.600 0.044 0.000 1.022 244 K CA -0.402 55.906 56.287 0.034 0.000 0.946 244 K CB 0.677 33.197 32.500 0.034 0.000 1.000 244 K HN 0.040 nan 8.250 nan 0.000 0.468 245 S N 3.928 119.653 115.700 0.041 0.000 2.546 245 S HA 0.069 4.543 4.470 0.007 0.000 0.290 245 S C -2.108 172.547 174.600 0.091 0.000 1.262 245 S CA -0.862 57.365 58.200 0.045 0.000 1.083 245 S CB -0.280 62.939 63.200 0.033 0.000 0.859 245 S HN 0.391 nan 8.310 nan 0.000 0.495 246 P HA -0.021 nan 4.420 nan 0.000 0.264 246 P C -0.307 177.143 177.300 0.250 0.000 1.183 246 P CA -0.228 62.973 63.100 0.167 0.000 0.763 246 P CB 0.215 32.017 31.700 0.171 0.000 0.807 247 F N 5.289 125.291 119.950 0.088 0.000 2.506 247 F HA 0.057 4.588 4.527 0.006 0.000 0.369 247 F C -0.122 175.756 175.800 0.131 0.000 1.114 247 F CA -0.597 57.454 58.000 0.084 0.000 1.121 247 F CB -0.364 38.661 39.000 0.041 0.000 1.104 247 F HN -0.025 nan 8.300 nan 0.000 0.564 248 V N 8.464 128.392 119.914 0.023 0.000 2.585 248 V HA 0.007 4.131 4.120 0.007 0.000 0.296 248 V C 0.646 176.482 176.094 -0.430 0.000 1.035 248 V CA 0.071 62.371 62.300 0.000 0.000 1.084 248 V CB 0.622 32.593 31.823 0.247 0.000 0.953 248 V HN 0.496 nan 8.190 nan 0.000 0.483 249 I N 6.490 126.871 120.570 -0.316 0.000 2.428 249 I HA 0.245 4.419 4.170 0.007 0.000 0.279 249 I C 0.225 176.107 176.117 -0.390 0.000 1.040 249 I CA -0.336 60.650 61.300 -0.523 0.000 1.171 249 I CB 0.478 38.237 38.000 -0.402 0.000 1.312 249 I HN 0.818 nan 8.210 nan 0.000 0.470 250 Y N 2.650 122.703 120.300 -0.412 0.000 2.444 250 Y HA 0.389 4.944 4.550 0.007 0.000 0.249 250 Y C 0.133 175.677 175.900 -0.594 0.000 1.134 250 Y CA -0.676 57.227 58.100 -0.328 0.000 1.261 250 Y CB 0.066 38.448 38.460 -0.130 0.000 1.143 250 Y HN 0.485 nan 8.280 nan 0.000 0.523 251 D N -1.973 117.692 120.400 -1.223 0.000 2.851 251 D HA 0.105 4.749 4.640 0.007 0.000 0.339 251 D C 0.805 176.594 176.300 -0.851 0.000 1.347 251 D CA -0.624 52.805 54.000 -0.952 0.000 0.888 251 D CB 0.076 40.648 40.800 -0.379 0.000 1.431 251 D HN -0.116 nan 8.370 nan 0.000 0.509 252 M N 0.130 119.482 119.600 -0.412 0.000 2.117 252 M HA -0.048 4.436 4.480 0.007 0.000 0.262 252 M C 1.241 177.403 176.300 -0.230 0.000 1.065 252 M CA 1.609 56.767 55.300 -0.237 0.000 1.114 252 M CB -1.690 30.855 32.600 -0.092 0.000 1.361 252 M HN 0.415 nan 8.290 nan 0.000 0.408 253 N N 1.021 119.583 118.700 -0.230 0.000 2.120 253 N HA -0.121 4.623 4.740 0.007 0.000 0.188 253 N C 1.858 177.263 175.510 -0.176 0.000 1.024 253 N CA 2.001 54.955 53.050 -0.159 0.000 0.852 253 N CB -0.495 37.924 38.487 -0.113 0.000 1.003 253 N HN 0.462 nan 8.380 nan 0.000 0.424 254 S N 0.318 115.793 115.700 -0.375 0.000 2.383 254 S HA -0.037 4.437 4.470 0.007 0.000 0.227 254 S C 1.828 176.242 174.600 -0.311 0.000 1.026 254 S CA 0.522 58.494 58.200 -0.379 0.000 0.981 254 S CB -0.534 62.120 63.200 -0.910 0.000 0.818 254 S HN 0.262 nan 8.310 nan 0.000 0.472 255 L N 1.791 122.792 121.223 -0.371 0.000 1.993 255 L HA 0.153 4.497 4.340 0.007 0.000 0.206 255 L C 2.378 179.190 176.870 -0.097 0.000 1.074 255 L CA 1.805 56.507 54.840 -0.230 0.000 0.746 255 L CB -1.061 40.870 42.059 -0.214 0.000 0.896 255 L HN 0.149 nan 8.230 nan 0.000 0.435 256 M N -0.896 118.649 119.600 -0.093 0.000 2.192 256 M HA -0.310 4.174 4.480 0.007 0.000 0.256 256 M C 2.283 178.575 176.300 -0.014 0.000 1.076 256 M CA 2.490 57.761 55.300 -0.048 0.000 1.075 256 M CB -1.049 31.520 32.600 -0.051 0.000 1.368 256 M HN 0.589 nan 8.290 nan 0.000 0.406 257 M N -0.636 118.980 119.600 0.026 0.000 2.257 257 M HA 0.032 4.516 4.480 0.007 0.000 0.260 257 M C 2.025 178.403 176.300 0.130 0.000 1.102 257 M CA 1.842 57.193 55.300 0.084 0.000 1.169 257 M CB -0.393 32.304 32.600 0.161 0.000 1.323 257 M HN 0.205 nan 8.290 nan 0.000 0.447 258 G N -0.592 108.385 108.800 0.295 0.000 2.534 258 G HA2 -0.163 3.801 3.960 0.007 0.000 0.217 258 G HA3 -0.163 3.801 3.960 0.007 0.000 0.217 258 G C 1.273 176.220 174.900 0.079 0.000 1.128 258 G CA 0.422 45.691 45.100 0.283 0.000 0.784 258 G HN 0.611 nan 8.290 nan 0.000 0.542 259 E N 0.150 120.363 120.200 0.021 0.000 2.401 259 E HA -0.094 4.260 4.350 0.007 0.000 0.199 259 E C 1.167 177.736 176.600 -0.051 0.000 1.023 259 E CA 0.805 57.188 56.400 -0.029 0.000 0.859 259 E CB 0.199 29.878 29.700 -0.036 0.000 0.780 259 E HN 0.390 nan 8.360 nan 0.000 0.523 260 D N -0.126 120.253 120.400 -0.034 0.000 2.490 260 D HA -0.044 4.601 4.640 0.007 0.000 0.244 260 D C 0.551 176.812 176.300 -0.064 0.000 0.979 260 D CA 0.168 54.137 54.000 -0.053 0.000 0.924 260 D CB 0.012 40.789 40.800 -0.038 0.000 1.075 260 D HN -0.062 nan 8.370 nan 0.000 0.488 261 K N 1.571 121.949 120.400 -0.037 0.000 2.315 261 K HA 0.083 4.407 4.320 0.007 0.000 0.281 261 K C -0.669 175.898 176.600 -0.056 0.000 1.086 261 K CA 0.042 56.305 56.287 -0.040 0.000 1.042 261 K CB -0.294 32.190 32.500 -0.026 0.000 0.949 261 K HN -0.054 nan 8.250 nan 0.000 0.450 262 I N 2.169 122.675 120.570 -0.106 0.000 6.421 262 I HA -0.246 3.928 4.170 0.007 0.000 0.126 262 I C -0.670 175.208 176.117 -0.398 0.000 1.825 262 I CA 1.080 62.261 61.300 -0.199 0.000 2.037 262 I CB -0.987 36.942 38.000 -0.118 0.000 3.486 262 I HN 0.707 nan 8.210 nan 0.000 0.169 263 K N 3.145 123.288 120.400 -0.429 0.000 2.395 263 K HA 0.871 5.195 4.320 0.007 0.000 0.247 263 K C -0.944 175.355 176.600 -0.501 0.000 0.973 263 K CA -0.599 55.404 56.287 -0.473 0.000 0.828 263 K CB 1.779 34.159 32.500 -0.200 0.000 1.272 263 K HN 0.008 nan 8.250 nan 0.000 0.439 274 S N 2.717 118.406 115.700 -0.018 0.000 2.503 274 S HA 0.159 4.633 4.470 0.007 0.000 0.317 274 S C 0.778 175.366 174.600 -0.021 0.000 1.162 274 S CA 0.278 58.465 58.200 -0.021 0.000 1.124 274 S CB 0.034 63.223 63.200 -0.018 0.000 1.207 274 S HN 0.322 nan 8.310 nan 0.000 0.538 275 K N 3.066 123.449 120.400 -0.028 0.000 2.344 275 K HA 0.296 4.620 4.320 0.007 0.000 0.200 275 K C 0.262 176.837 176.600 -0.042 0.000 1.132 275 K CA 0.308 56.577 56.287 -0.030 0.000 0.935 275 K CB 0.364 32.846 32.500 -0.030 0.000 1.089 275 K HN 0.789 nan 8.250 nan 0.000 0.496 276 E N -0.606 119.557 120.200 -0.061 0.000 2.790 276 E HA -0.067 4.287 4.350 0.007 0.000 0.298 276 E C -0.098 176.438 176.600 -0.107 0.000 1.166 276 E CA -0.213 56.142 56.400 -0.076 0.000 0.924 276 E CB 0.407 30.053 29.700 -0.090 0.000 1.144 276 E HN -0.181 nan 8.360 nan 0.000 0.455 277 V N 3.754 123.616 119.914 -0.086 0.000 2.231 277 V HA -0.250 3.875 4.120 0.007 0.000 0.248 277 V C 2.004 177.992 176.094 -0.176 0.000 1.054 277 V CA 3.295 65.545 62.300 -0.084 0.000 1.015 277 V CB -0.650 31.162 31.823 -0.018 0.000 0.638 277 V HN 0.781 nan 8.190 nan 0.000 0.444 278 A N -0.712 121.965 122.820 -0.238 0.000 1.972 278 A HA -0.154 4.170 4.320 0.007 0.000 0.219 278 A C 2.007 179.160 177.584 -0.718 0.000 1.169 278 A CA 2.279 54.047 52.037 -0.449 0.000 0.635 278 A CB -0.620 18.120 19.000 -0.432 0.000 0.810 278 A HN 0.584 nan 8.150 nan 0.000 0.446 279 I N -1.032 119.217 120.570 -0.534 0.000 2.716 279 I HA -0.028 4.146 4.170 0.007 0.000 0.259 279 I C 2.491 178.480 176.117 -0.213 0.000 1.172 279 I CA 0.830 61.881 61.300 -0.415 0.000 1.478 279 I CB -0.249 37.617 38.000 -0.224 0.000 1.104 279 I HN 0.199 nan 8.210 nan 0.000 0.439 280 R N -0.032 120.361 120.500 -0.177 0.000 2.062 280 R HA -0.067 4.277 4.340 0.007 0.000 0.229 280 R C 2.185 178.405 176.300 -0.133 0.000 1.128 280 R CA 1.103 57.138 56.100 -0.108 0.000 0.960 280 R CB -0.271 29.979 30.300 -0.085 0.000 0.855 280 R HN 0.164 nan 8.270 nan 0.000 0.432 281 I N 0.396 120.827 120.570 -0.232 0.000 2.091 281 I HA -0.325 3.849 4.170 0.007 0.000 0.240 281 I C 2.096 177.954 176.117 -0.432 0.000 1.046 281 I CA 1.956 63.029 61.300 -0.378 0.000 1.306 281 I CB -0.929 36.708 38.000 -0.605 0.000 1.018 281 I HN 0.078 nan 8.210 nan 0.000 0.404 282 F N 0.354 120.191 119.950 -0.187 0.000 2.387 282 F HA -0.030 4.500 4.527 0.006 0.000 0.294 282 F C 2.651 178.433 175.800 -0.030 0.000 1.093 282 F CA 0.528 58.449 58.000 -0.132 0.000 1.420 282 F CB -0.612 38.227 39.000 -0.270 0.000 1.086 282 F HN 0.095 nan 8.300 nan 0.000 0.531 283 Q N 0.081 119.950 119.800 0.115 0.000 2.079 283 Q HA -0.064 4.280 4.340 0.007 0.000 0.200 283 Q C 2.539 178.630 176.000 0.151 0.000 0.974 283 Q CA 1.476 57.353 55.803 0.122 0.000 0.840 283 Q CB -1.183 27.592 28.738 0.063 0.000 0.898 283 Q HN 0.461 nan 8.270 nan 0.000 0.430 284 G N -0.473 108.395 108.800 0.114 0.000 2.559 284 G HA2 -0.168 3.796 3.960 0.007 0.000 0.216 284 G HA3 -0.168 3.796 3.960 0.007 0.000 0.216 284 G C 1.363 176.469 174.900 0.343 0.000 1.126 284 G CA 0.606 45.815 45.100 0.182 0.000 0.778 284 G HN 0.346 nan 8.290 nan 0.000 0.543 285 C N -0.129 119.310 119.300 0.231 0.000 2.634 285 C HA 0.142 4.606 4.460 0.007 0.000 0.268 285 C C 2.643 177.715 174.990 0.137 0.000 1.322 285 C CA -0.191 58.921 59.018 0.156 0.000 1.737 285 C CB -0.263 27.527 27.740 0.083 0.000 1.976 285 C HN 0.500 nan 8.230 nan 0.000 0.547 286 Q N 1.020 120.963 119.800 0.238 0.000 2.268 286 Q HA -0.252 4.092 4.340 0.007 0.000 0.210 286 Q C 1.790 177.903 176.000 0.189 0.000 0.988 286 Q CA 1.831 57.762 55.803 0.214 0.000 0.883 286 Q CB -0.424 28.464 28.738 0.251 0.000 0.911 286 Q HN 0.937 nan 8.270 nan 0.000 0.430 287 F N -0.224 119.777 119.950 0.084 0.000 2.407 287 F HA 0.069 4.598 4.527 0.003 0.000 0.299 287 F C 1.833 177.645 175.800 0.020 0.000 1.097 287 F CA 0.455 58.487 58.000 0.054 0.000 1.422 287 F CB -0.202 38.847 39.000 0.081 0.000 1.067 287 F HN -0.160 nan 8.300 nan 0.000 0.539 288 R N 1.019 121.100 120.500 -0.697 0.000 2.075 288 R HA 0.018 4.362 4.340 0.007 0.000 0.226 288 R C 2.301 178.451 176.300 -0.250 0.000 1.114 288 R CA 1.174 56.931 56.100 -0.571 0.000 0.972 288 R CB -1.266 28.712 30.300 -0.536 0.000 0.869 288 R HN 0.353 nan 8.270 nan 0.000 0.437 289 S N 0.841 116.448 115.700 -0.154 0.000 2.359 289 S HA -0.113 4.362 4.470 0.007 0.000 0.224 289 S C 2.198 176.720 174.600 -0.130 0.000 1.035 289 S CA 1.440 59.581 58.200 -0.098 0.000 1.018 289 S CB -0.362 62.838 63.200 0.001 0.000 0.876 289 S HN 0.021 nan 8.310 nan 0.000 0.448 290 V N 1.930 121.758 119.914 -0.144 0.000 2.233 290 V HA -0.233 3.892 4.120 0.007 0.000 0.247 290 V C 2.397 178.416 176.094 -0.126 0.000 1.050 290 V CA 1.915 64.098 62.300 -0.194 0.000 1.010 290 V CB -0.760 30.885 31.823 -0.296 0.000 0.637 290 V HN 0.495 nan 8.190 nan 0.000 0.444 291 E N 0.045 120.188 120.200 -0.095 0.000 2.065 291 E HA -0.300 4.054 4.350 0.007 0.000 0.201 291 E C 2.304 178.864 176.600 -0.067 0.000 1.016 291 E CA 1.526 57.888 56.400 -0.063 0.000 0.818 291 E CB -0.474 29.188 29.700 -0.064 0.000 0.749 291 E HN 0.596 nan 8.360 nan 0.000 0.453 292 A N 1.034 123.795 122.820 -0.098 0.000 1.881 292 A HA -0.264 4.060 4.320 0.007 0.000 0.219 292 A C 2.560 180.099 177.584 -0.076 0.000 1.215 292 A CA 2.058 54.040 52.037 -0.093 0.000 0.648 292 A CB -1.176 17.736 19.000 -0.146 0.000 0.832 292 A HN 0.179 nan 8.150 nan 0.000 0.455 293 V N 0.043 119.888 119.914 -0.115 0.000 2.380 293 V HA -0.367 3.757 4.120 0.007 0.000 0.251 293 V C 2.706 178.763 176.094 -0.061 0.000 1.063 293 V CA 2.505 64.734 62.300 -0.118 0.000 1.055 293 V CB -0.861 30.869 31.823 -0.154 0.000 0.657 293 V HN 0.688 nan 8.190 nan 0.000 0.455 294 Q N -0.714 119.057 119.800 -0.048 0.000 2.079 294 Q HA -0.212 4.132 4.340 0.007 0.000 0.200 294 Q C 2.233 178.230 176.000 -0.005 0.000 0.974 294 Q CA 1.713 57.502 55.803 -0.023 0.000 0.840 294 Q CB -0.150 28.575 28.738 -0.022 0.000 0.898 294 Q HN 0.743 nan 8.270 nan 0.000 0.430 295 E N 0.920 121.130 120.200 0.017 0.000 2.015 295 E HA -0.168 4.186 4.350 0.007 0.000 0.191 295 E C 2.094 178.761 176.600 0.111 0.000 0.991 295 E CA 0.952 57.373 56.400 0.036 0.000 0.802 295 E CB -0.238 29.556 29.700 0.156 0.000 0.759 295 E HN 0.284 nan 8.360 nan 0.000 0.447 296 I N 1.530 122.240 120.570 0.233 0.000 2.091 296 I HA -0.371 3.803 4.170 0.007 0.000 0.240 296 I C 2.572 178.759 176.117 0.117 0.000 1.046 296 I CA 1.706 63.159 61.300 0.254 0.000 1.306 296 I CB -0.792 37.242 38.000 0.058 0.000 1.018 296 I HN 0.153 nan 8.210 nan 0.000 0.404 297 T N 0.124 114.695 114.554 0.029 0.000 2.653 297 T HA -0.235 4.119 4.350 0.007 0.000 0.268 297 T C 1.789 176.486 174.700 -0.005 0.000 1.035 297 T CA 1.624 63.726 62.100 0.003 0.000 1.154 297 T CB -0.278 68.601 68.868 0.018 0.000 0.862 297 T HN 0.312 nan 8.240 nan 0.000 0.441 298 E N -0.081 120.116 120.200 -0.005 0.000 2.268 298 E HA -0.043 4.311 4.350 0.007 0.000 0.195 298 E C 1.735 178.304 176.600 -0.051 0.000 0.995 298 E CA 0.588 56.971 56.400 -0.029 0.000 0.836 298 E CB -0.274 29.396 29.700 -0.051 0.000 0.763 298 E HN 0.675 nan 8.360 nan 0.000 0.491 299 Y N 1.057 121.250 120.300 -0.178 0.000 2.286 299 Y HA -0.012 4.541 4.550 0.005 0.000 0.293 299 Y C 2.168 177.966 175.900 -0.171 0.000 1.124 299 Y CA 1.079 59.061 58.100 -0.198 0.000 1.178 299 Y CB -0.442 37.916 38.460 -0.170 0.000 1.010 299 Y HN -0.015 nan 8.280 nan 0.000 0.536 300 A N 0.907 123.521 122.820 -0.343 0.000 1.892 300 A HA -0.277 4.047 4.320 0.007 0.000 0.218 300 A C 2.204 179.436 177.584 -0.586 0.000 1.188 300 A CA 2.322 53.906 52.037 -0.754 0.000 0.631 300 A CB -0.668 17.722 19.000 -1.017 0.000 0.822 300 A HN 0.546 nan 8.150 nan 0.000 0.447 301 K N 0.411 120.719 120.400 -0.153 0.000 2.209 301 K HA -0.111 4.213 4.320 0.007 0.000 0.204 301 K C 2.059 178.659 176.600 -0.000 0.000 1.048 301 K CA 1.461 57.806 56.287 0.096 0.000 0.940 301 K CB -0.214 32.339 32.500 0.089 0.000 0.729 301 K HN 0.686 nan 8.250 nan 0.000 0.451 302 S N 0.687 116.297 115.700 -0.149 0.000 2.561 302 S HA 0.037 4.511 4.470 0.007 0.000 0.225 302 S C 0.787 175.349 174.600 -0.063 0.000 0.977 302 S CA -0.036 58.100 58.200 -0.108 0.000 0.926 302 S CB -0.435 62.628 63.200 -0.228 0.000 0.769 302 S HN 0.121 nan 8.310 nan 0.000 0.533 303 I N 2.964 123.428 120.570 -0.177 0.000 2.379 303 I HA 0.280 4.454 4.170 0.007 0.000 0.290 303 I C -2.539 173.603 176.117 0.040 0.000 1.063 303 I CA -2.507 58.736 61.300 -0.096 0.000 1.351 303 I CB 0.294 38.178 38.000 -0.192 0.000 1.410 303 I HN -0.114 nan 8.210 nan 0.000 0.505 304 P HA -0.088 nan 4.420 nan 0.000 0.257 304 P C 0.900 178.230 177.300 0.051 0.000 1.162 304 P CA 1.020 64.134 63.100 0.023 0.000 0.762 304 P CB 0.312 31.999 31.700 -0.021 0.000 0.753 305 G N 2.508 111.339 108.800 0.052 0.000 2.159 305 G HA2 -0.354 3.610 3.960 0.007 0.000 0.256 305 G HA3 -0.354 3.610 3.960 0.007 0.000 0.256 305 G C 0.591 175.541 174.900 0.084 0.000 0.977 305 G CA 0.145 45.276 45.100 0.051 0.000 0.652 305 G HN 0.510 nan 8.290 nan 0.000 0.531 306 F N 1.519 121.451 119.950 -0.030 0.000 2.149 306 F HA 0.103 4.631 4.527 0.001 0.000 0.294 306 F C 2.642 178.426 175.800 -0.027 0.000 1.095 306 F CA 2.394 60.374 58.000 -0.032 0.000 1.276 306 F CB -0.397 38.574 39.000 -0.049 0.000 1.023 306 F HN 0.393 nan 8.300 nan 0.000 0.480 307 V N -0.450 119.446 119.914 -0.030 0.000 2.407 307 V HA -0.270 3.854 4.120 0.007 0.000 0.248 307 V C 1.934 177.935 176.094 -0.154 0.000 1.055 307 V CA 2.337 64.566 62.300 -0.120 0.000 1.049 307 V CB -1.385 30.440 31.823 0.004 0.000 0.662 307 V HN 0.311 nan 8.190 nan 0.000 0.455 308 N N 0.884 119.525 118.700 -0.098 0.000 2.120 308 N HA 0.022 4.766 4.740 0.007 0.000 0.188 308 N C 0.583 176.025 175.510 -0.114 0.000 1.024 308 N CA 0.875 53.875 53.050 -0.083 0.000 0.852 308 N CB -0.834 37.624 38.487 -0.047 0.000 1.003 308 N HN 0.512 nan 8.380 nan 0.000 0.424 309 L N 1.441 122.571 121.223 -0.155 0.000 2.543 309 L HA -0.079 4.266 4.340 0.007 0.000 0.285 309 L C 0.463 177.231 176.870 -0.172 0.000 1.236 309 L CA -0.074 54.672 54.840 -0.157 0.000 0.871 309 L CB -0.096 41.839 42.059 -0.206 0.000 1.121 309 L HN 0.211 nan 8.230 nan 0.000 0.501 310 D N 2.226 122.556 120.400 -0.118 0.000 2.772 310 D HA -0.160 4.484 4.640 0.007 0.000 0.227 310 D C 1.100 177.320 176.300 -0.134 0.000 1.114 310 D CA 0.212 54.152 54.000 -0.100 0.000 0.832 310 D CB 0.630 41.388 40.800 -0.070 0.000 1.154 310 D HN 0.424 nan 8.370 nan 0.000 0.514 311 L N 4.203 125.352 121.223 -0.124 0.000 2.263 311 L HA -0.206 4.138 4.340 0.007 0.000 0.216 311 L C 1.103 177.912 176.870 -0.101 0.000 1.111 311 L CA 1.729 56.489 54.840 -0.133 0.000 0.773 311 L CB -0.727 41.278 42.059 -0.090 0.000 0.906 311 L HN 0.492 nan 8.230 nan 0.000 0.439 312 N N 0.070 118.725 118.700 -0.075 0.000 2.171 312 N HA -0.144 4.600 4.740 0.007 0.000 0.184 312 N C 1.395 176.876 175.510 -0.048 0.000 1.021 312 N CA 1.435 54.456 53.050 -0.050 0.000 0.854 312 N CB 0.012 38.477 38.487 -0.037 0.000 0.994 312 N HN 0.316 nan 8.380 nan 0.000 0.426 313 D N -0.173 120.187 120.400 -0.068 0.000 2.234 313 D HA -0.095 4.549 4.640 0.007 0.000 0.205 313 D C 1.686 177.946 176.300 -0.066 0.000 0.962 313 D CA 0.357 54.323 54.000 -0.056 0.000 0.855 313 D CB -0.089 40.675 40.800 -0.061 0.000 0.951 313 D HN 0.356 nan 8.370 nan 0.000 0.500 314 Q N 0.630 120.337 119.800 -0.156 0.000 2.077 314 Q HA -0.155 4.189 4.340 0.007 0.000 0.206 314 Q C 2.035 178.026 176.000 -0.016 0.000 0.989 314 Q CA 1.458 57.092 55.803 -0.280 0.000 0.853 314 Q CB 0.136 28.609 28.738 -0.442 0.000 0.907 314 Q HN 0.068 nan 8.270 nan 0.000 0.418 315 V N 0.290 120.198 119.914 -0.010 0.000 2.358 315 V HA -0.255 3.869 4.120 0.007 0.000 0.246 315 V C 2.265 178.401 176.094 0.071 0.000 1.047 315 V CA 2.118 64.442 62.300 0.040 0.000 1.035 315 V CB -1.007 30.825 31.823 0.014 0.000 0.658 315 V HN 0.518 nan 8.190 nan 0.000 0.452 316 T N 0.759 115.350 114.554 0.062 0.000 2.652 316 T HA -0.182 4.172 4.350 0.007 0.000 0.267 316 T C 1.944 176.730 174.700 0.143 0.000 1.039 316 T CA 1.589 63.752 62.100 0.105 0.000 1.153 316 T CB -0.455 68.433 68.868 0.034 0.000 0.863 316 T HN 0.275 nan 8.240 nan 0.000 0.428 317 L N 0.235 121.524 121.223 0.110 0.000 2.137 317 L HA -0.130 4.214 4.340 0.007 0.000 0.213 317 L C 2.456 179.419 176.870 0.155 0.000 1.085 317 L CA 1.243 56.169 54.840 0.144 0.000 0.760 317 L CB -0.632 41.569 42.059 0.237 0.000 0.893 317 L HN 0.303 nan 8.230 nan 0.000 0.434 318 L N -0.847 120.469 121.223 0.155 0.000 2.130 318 L HA -0.136 4.208 4.340 0.007 0.000 0.200 318 L C 2.601 179.473 176.870 0.004 0.000 1.075 318 L CA 0.665 55.547 54.840 0.071 0.000 0.768 318 L CB -0.498 41.609 42.059 0.080 0.000 0.933 318 L HN 0.166 nan 8.230 nan 0.000 0.451 319 K N 0.214 120.628 120.400 0.023 0.000 2.090 319 K HA -0.286 4.038 4.320 0.007 0.000 0.218 319 K C 1.997 178.502 176.600 -0.159 0.000 1.055 319 K CA 2.317 58.555 56.287 -0.080 0.000 0.941 319 K CB -0.279 32.211 32.500 -0.017 0.000 0.722 319 K HN 0.198 nan 8.250 nan 0.000 0.458 320 Y N -0.713 119.539 120.300 -0.080 0.000 2.517 320 Y HA 0.124 4.677 4.550 0.005 0.000 0.281 320 Y C 2.214 178.095 175.900 -0.031 0.000 1.125 320 Y CA 0.658 58.735 58.100 -0.037 0.000 1.283 320 Y CB -0.037 38.397 38.460 -0.043 0.000 1.042 320 Y HN 0.224 nan 8.280 nan 0.000 0.547 321 G N 0.194 109.028 108.800 0.057 0.000 2.456 321 G HA2 -0.176 3.788 3.960 0.007 0.000 0.213 321 G HA3 -0.176 3.788 3.960 0.007 0.000 0.213 321 G C 1.781 176.597 174.900 -0.139 0.000 1.215 321 G CA 1.397 46.482 45.100 -0.025 0.000 0.805 321 G HN 0.254 nan 8.290 nan 0.000 0.537 322 V N -0.320 119.459 119.914 -0.225 0.000 2.257 322 V HA -0.419 3.705 4.120 0.007 0.000 0.257 322 V C 2.435 178.276 176.094 -0.422 0.000 1.077 322 V CA 2.776 64.878 62.300 -0.330 0.000 1.063 322 V CB -1.526 30.053 31.823 -0.405 0.000 0.664 322 V HN 0.452 nan 8.190 nan 0.000 0.450 323 H N 1.107 119.965 119.070 -0.353 0.000 2.265 323 H HA -0.196 4.365 4.556 0.009 0.000 0.293 323 H C 2.461 177.358 175.328 -0.718 0.000 1.089 323 H CA 2.612 58.336 56.048 -0.540 0.000 1.244 323 H CB -0.543 29.004 29.762 -0.358 0.000 1.355 323 H HN 0.648 nan 8.280 nan 0.000 0.485 324 E N 0.179 120.241 120.200 -0.230 0.000 2.110 324 E HA -0.094 4.260 4.350 0.007 0.000 0.193 324 E C 2.457 178.909 176.600 -0.247 0.000 0.988 324 E CA 0.670 56.959 56.400 -0.186 0.000 0.804 324 E CB -0.031 29.636 29.700 -0.055 0.000 0.745 324 E HN 0.405 nan 8.360 nan 0.000 0.458 325 I N 0.894 121.312 120.570 -0.255 0.000 2.394 325 I HA -0.225 3.949 4.170 0.007 0.000 0.251 325 I C 2.087 178.024 176.117 -0.300 0.000 1.136 325 I CA 0.516 61.673 61.300 -0.239 0.000 1.425 325 I CB -0.131 37.742 38.000 -0.211 0.000 1.079 325 I HN 0.177 nan 8.210 nan 0.000 0.425 326 I N 0.420 120.744 120.570 -0.409 0.000 2.179 326 I HA -0.297 3.877 4.170 0.007 0.000 0.242 326 I C 2.560 178.499 176.117 -0.296 0.000 1.088 326 I CA 2.014 63.068 61.300 -0.410 0.000 1.357 326 I CB -1.163 36.520 38.000 -0.527 0.000 1.051 326 I HN 0.209 nan 8.210 nan 0.000 0.409 327 Y N 1.016 121.183 120.300 -0.221 0.000 2.352 327 Y HA -0.105 4.451 4.550 0.010 0.000 0.292 327 Y C 2.794 178.578 175.900 -0.194 0.000 1.136 327 Y CA 0.812 58.757 58.100 -0.257 0.000 1.227 327 Y CB -1.747 36.444 38.460 -0.448 0.000 0.991 327 Y HN 0.127 nan 8.280 nan 0.000 0.545 328 T N -0.134 114.370 114.554 -0.082 0.000 2.812 328 T HA -0.121 4.233 4.350 0.007 0.000 0.264 328 T C 1.977 176.656 174.700 -0.035 0.000 1.042 328 T CA 1.281 63.305 62.100 -0.126 0.000 1.140 328 T CB -0.123 68.704 68.868 -0.069 0.000 0.870 328 T HN 0.153 nan 8.240 nan 0.000 0.445 329 M N 0.704 120.254 119.600 -0.084 0.000 2.123 329 M HA 0.153 4.637 4.480 0.007 0.000 0.263 329 M C 2.315 178.602 176.300 -0.021 0.000 1.069 329 M CA 1.023 56.264 55.300 -0.099 0.000 1.133 329 M CB -1.468 30.975 32.600 -0.261 0.000 1.356 329 M HN 0.195 nan 8.290 nan 0.000 0.415 330 L N 0.799 122.010 121.223 -0.020 0.000 2.450 330 L HA -0.117 4.227 4.340 0.007 0.000 0.225 330 L C 2.190 179.109 176.870 0.083 0.000 1.145 330 L CA 1.286 56.141 54.840 0.025 0.000 0.801 330 L CB -0.425 41.658 42.059 0.040 0.000 0.924 330 L HN 0.240 nan 8.230 nan 0.000 0.447 331 A N -2.361 120.536 122.820 0.128 0.000 1.997 331 A HA 0.007 4.331 4.320 0.007 0.000 0.212 331 A C 2.324 180.025 177.584 0.195 0.000 1.178 331 A CA 0.979 53.135 52.037 0.198 0.000 0.698 331 A CB -0.360 18.809 19.000 0.282 0.000 0.842 331 A HN 0.398 nan 8.150 nan 0.000 0.458 332 S N 0.498 116.300 115.700 0.171 0.000 2.382 332 S HA -0.117 4.357 4.470 0.007 0.000 0.228 332 S C 1.689 176.376 174.600 0.146 0.000 1.027 332 S CA 1.584 59.880 58.200 0.161 0.000 0.991 332 S CB -0.444 62.843 63.200 0.144 0.000 0.823 332 S HN 0.557 nan 8.310 nan 0.000 0.469 333 L N 0.192 121.495 121.223 0.134 0.000 2.376 333 L HA 0.092 4.436 4.340 0.007 0.000 0.219 333 L C 1.112 178.107 176.870 0.209 0.000 1.133 333 L CA 0.388 55.317 54.840 0.149 0.000 0.816 333 L CB -0.551 41.577 42.059 0.115 0.000 0.933 333 L HN 0.269 nan 8.230 nan 0.000 0.449 334 M N 0.476 120.207 119.600 0.219 0.000 2.267 334 M HA 0.264 4.748 4.480 0.007 0.000 0.303 334 M C -0.228 176.241 176.300 0.281 0.000 1.164 334 M CA -0.222 55.259 55.300 0.301 0.000 1.060 334 M CB 1.373 34.172 32.600 0.333 0.000 1.455 334 M HN 0.161 nan 8.290 nan 0.000 0.483 335 N N -0.902 117.981 118.700 0.306 0.000 3.179 335 N HA 0.211 4.955 4.740 0.007 0.000 0.250 335 N C -0.554 175.035 175.510 0.131 0.000 1.507 335 N CA -0.837 52.335 53.050 0.203 0.000 0.883 335 N CB 0.849 39.444 38.487 0.179 0.000 1.435 335 N HN 0.521 nan 8.380 nan 0.000 0.532 336 K N -1.097 119.339 120.400 0.061 0.000 2.152 336 K HA -0.079 4.245 4.320 0.007 0.000 0.206 336 K C -0.085 176.440 176.600 -0.125 0.000 1.048 336 K CA 1.790 58.062 56.287 -0.025 0.000 0.933 336 K CB -0.140 32.354 32.500 -0.010 0.000 0.721 336 K HN 0.506 nan 8.250 nan 0.000 0.447 337 D N -1.097 119.290 120.400 -0.021 0.000 2.327 337 D HA 0.067 4.712 4.640 0.007 0.000 0.205 337 D C 0.923 177.200 176.300 -0.038 0.000 0.989 337 D CA 0.745 54.745 54.000 -0.000 0.000 0.873 337 D CB 1.046 41.925 40.800 0.132 0.000 0.955 337 D HN 0.380 nan 8.370 nan 0.000 0.515 338 G N -0.369 108.425 108.800 -0.010 0.000 2.529 338 G HA2 0.422 4.386 3.960 0.007 0.000 0.238 338 G HA3 0.422 4.386 3.960 0.007 0.000 0.238 338 G C -1.865 173.020 174.900 -0.024 0.000 1.207 338 G CA -0.041 44.854 45.100 -0.341 0.000 0.928 338 G HN 0.086 nan 8.290 nan 0.000 0.495 339 V N 0.175 119.881 119.914 -0.347 0.000 2.924 339 V HA 0.587 4.712 4.120 0.007 0.000 0.300 339 V C -0.969 175.136 176.094 0.019 0.000 1.227 339 V CA -0.837 61.500 62.300 0.060 0.000 0.954 339 V CB 1.624 33.544 31.823 0.162 0.000 1.055 339 V HN 0.792 nan 8.190 nan 0.000 0.429 340 L N 6.613 127.968 121.223 0.220 0.000 2.439 340 L HA 0.582 4.926 4.340 0.007 0.000 0.269 340 L C 0.107 177.046 176.870 0.115 0.000 1.179 340 L CA -0.059 54.919 54.840 0.229 0.000 0.828 340 L CB 1.167 43.355 42.059 0.215 0.000 1.106 340 L HN 0.781 nan 8.230 nan 0.000 0.467 341 I N -2.350 118.286 120.570 0.109 0.000 3.263 341 I HA 0.369 4.543 4.170 0.007 0.000 0.314 341 I C 0.091 176.257 176.117 0.082 0.000 1.269 341 I CA -0.895 60.445 61.300 0.066 0.000 0.942 341 I CB 2.022 40.044 38.000 0.036 0.000 1.305 341 I HN 0.490 nan 8.210 nan 0.000 0.474 342 S N 2.183 117.929 115.700 0.077 0.000 3.631 342 S HA -0.147 4.327 4.470 0.007 0.000 0.366 342 S C 0.608 175.276 174.600 0.112 0.000 0.993 342 S CA 1.393 59.660 58.200 0.111 0.000 1.167 342 S CB -1.175 62.087 63.200 0.102 0.000 0.909 342 S HN 0.954 nan 8.310 nan 0.000 0.478 343 E N -3.019 117.236 120.200 0.092 0.000 4.155 343 E HA -0.248 4.106 4.350 0.007 0.000 0.367 343 E C 0.799 177.449 176.600 0.084 0.000 0.631 343 E CA 1.534 57.985 56.400 0.086 0.000 1.351 343 E CB -1.730 28.033 29.700 0.104 0.000 1.759 343 E HN 1.847 nan 8.360 nan 0.000 0.401 344 G N 0.726 109.583 108.800 0.096 0.000 2.135 344 G HA2 -0.282 3.682 3.960 0.007 0.000 0.183 344 G HA3 -0.282 3.682 3.960 0.007 0.000 0.183 344 G C 0.460 175.429 174.900 0.114 0.000 1.004 344 G CA 0.452 45.617 45.100 0.108 0.000 0.677 344 G HN 0.284 nan 8.290 nan 0.000 0.512 345 Q N -0.546 119.324 119.800 0.117 0.000 2.247 345 Q HA 0.428 4.772 4.340 0.007 0.000 0.211 345 Q C 1.250 177.341 176.000 0.153 0.000 0.861 345 Q CA 0.463 56.338 55.803 0.121 0.000 0.949 345 Q CB 1.422 30.224 28.738 0.106 0.000 1.115 345 Q HN 0.610 nan 8.270 nan 0.000 0.507 346 G N 0.288 109.183 108.800 0.159 0.000 2.569 346 G HA2 0.583 4.547 3.960 0.007 0.000 0.300 346 G HA3 0.583 4.547 3.960 0.007 0.000 0.300 346 G C -1.885 173.156 174.900 0.235 0.000 1.269 346 G CA -0.542 44.659 45.100 0.168 0.000 0.959 346 G HN 0.119 nan 8.290 nan 0.000 0.478 347 F N 1.403 121.366 119.950 0.021 0.000 3.228 347 F HA 0.499 5.030 4.527 0.007 0.000 0.385 347 F C -0.231 175.591 175.800 0.035 0.000 1.247 347 F CA -0.955 57.070 58.000 0.042 0.000 1.211 347 F CB 1.316 40.346 39.000 0.050 0.000 1.719 347 F HN 0.467 nan 8.300 nan 0.000 0.630 348 M N 4.832 124.226 119.600 -0.343 0.000 2.228 348 M HA 0.285 4.769 4.480 0.007 0.000 0.351 348 M C 0.258 176.293 176.300 -0.441 0.000 1.233 348 M CA 0.072 55.229 55.300 -0.238 0.000 1.129 348 M CB 0.897 33.461 32.600 -0.059 0.000 1.604 348 M HN 0.706 nan 8.290 nan 0.000 0.457 349 T N 1.425 115.887 114.554 -0.154 0.000 2.910 349 T HA 0.242 4.596 4.350 0.007 0.000 0.293 349 T C 0.894 175.561 174.700 -0.054 0.000 1.015 349 T CA -0.691 61.333 62.100 -0.128 0.000 1.094 349 T CB 1.186 70.103 68.868 0.082 0.000 0.968 349 T HN 0.921 nan 8.240 nan 0.000 0.521 350 R N 0.670 121.038 120.500 -0.219 0.000 2.096 350 R HA -0.117 4.227 4.340 0.007 0.000 0.235 350 R C 2.001 178.255 176.300 -0.076 0.000 1.127 350 R CA 1.249 57.129 56.100 -0.366 0.000 0.968 350 R CB -0.163 29.605 30.300 -0.887 0.000 0.861 350 R HN 0.715 nan 8.270 nan 0.000 0.440 351 E N 0.116 120.301 120.200 -0.025 0.000 2.077 351 E HA -0.206 4.148 4.350 0.007 0.000 0.193 351 E C 1.606 178.290 176.600 0.140 0.000 0.989 351 E CA 1.208 57.640 56.400 0.054 0.000 0.800 351 E CB -0.329 29.407 29.700 0.061 0.000 0.746 351 E HN 0.435 nan 8.360 nan 0.000 0.452 352 F N 0.960 120.923 119.950 0.021 0.000 2.084 352 F HA -0.182 4.349 4.527 0.007 0.000 0.296 352 F C 2.200 178.023 175.800 0.037 0.000 1.111 352 F CA 0.960 58.974 58.000 0.024 0.000 1.224 352 F CB -0.163 38.832 39.000 -0.008 0.000 0.991 352 F HN -0.070 nan 8.300 nan 0.000 0.471 353 L N 0.917 121.955 121.223 -0.308 0.000 2.013 353 L HA -0.298 4.046 4.340 0.007 0.000 0.212 353 L C 2.562 179.378 176.870 -0.090 0.000 1.073 353 L CA 1.982 56.623 54.840 -0.332 0.000 0.753 353 L CB -0.838 41.220 42.059 -0.001 0.000 0.890 353 L HN 0.179 nan 8.230 nan 0.000 0.432 354 K N -0.002 120.420 120.400 0.037 0.000 2.286 354 K HA -0.216 4.108 4.320 0.007 0.000 0.203 354 K C 2.124 178.753 176.600 0.048 0.000 1.045 354 K CA 1.572 57.905 56.287 0.078 0.000 0.935 354 K CB -0.035 32.512 32.500 0.078 0.000 0.737 354 K HN 0.387 nan 8.250 nan 0.000 0.460 355 S N 0.027 115.731 115.700 0.007 0.000 2.527 355 S HA 0.057 4.531 4.470 0.007 0.000 0.222 355 S C 0.904 175.512 174.600 0.014 0.000 0.985 355 S CA -0.366 57.856 58.200 0.037 0.000 0.921 355 S CB -0.302 62.970 63.200 0.119 0.000 0.772 355 S HN 0.174 nan 8.310 nan 0.000 0.529 356 L N 2.282 123.474 121.223 -0.051 0.000 2.473 356 L HA 0.095 4.439 4.340 0.007 0.000 0.280 356 L C 1.194 178.121 176.870 0.094 0.000 1.266 356 L CA -0.193 54.646 54.840 -0.001 0.000 0.824 356 L CB 0.111 42.185 42.059 0.025 0.000 1.091 356 L HN 0.465 nan 8.230 nan 0.000 0.534 357 R N 1.058 121.633 120.500 0.125 0.000 2.641 357 R HA 0.154 4.498 4.340 0.007 0.000 0.269 357 R C 0.661 177.073 176.300 0.186 0.000 1.074 357 R CA -0.724 55.463 56.100 0.144 0.000 1.133 357 R CB 0.637 31.013 30.300 0.127 0.000 1.029 357 R HN 0.464 nan 8.270 nan 0.000 0.488 358 K N 0.289 120.756 120.400 0.112 0.000 2.920 358 K HA -0.244 4.081 4.320 0.007 0.000 0.240 358 K C -0.859 175.758 176.600 0.027 0.000 0.695 358 K CA 2.581 58.907 56.287 0.065 0.000 1.077 358 K CB -2.196 30.337 32.500 0.054 0.000 0.714 358 K HN 0.820 nan 8.250 nan 0.000 0.771 359 P HA 0.086 nan 4.420 nan 0.000 0.257 359 P C 1.180 178.370 177.300 -0.183 0.000 1.241 359 P CA 0.736 63.734 63.100 -0.170 0.000 0.816 359 P CB 0.034 31.547 31.700 -0.312 0.000 1.150 360 F N 0.447 120.417 119.950 0.034 0.000 2.780 360 F HA 0.228 4.758 4.527 0.006 0.000 0.299 360 F C 2.423 178.289 175.800 0.109 0.000 1.146 360 F CA 0.934 58.940 58.000 0.010 0.000 1.428 360 F CB -0.753 38.245 39.000 -0.002 0.000 1.115 360 F HN -0.029 nan 8.300 nan 0.000 0.583 361 G N 0.022 108.961 108.800 0.232 0.000 2.396 361 G HA2 -0.158 3.806 3.960 0.007 0.000 0.214 361 G HA3 -0.158 3.806 3.960 0.007 0.000 0.214 361 G C 0.204 175.212 174.900 0.180 0.000 1.166 361 G CA 0.412 45.617 45.100 0.175 0.000 0.793 361 G HN 0.368 nan 8.290 nan 0.000 0.533 362 D N -0.922 119.561 120.400 0.138 0.000 3.110 362 D HA 0.337 4.981 4.640 0.007 0.000 0.254 362 D C 0.267 176.623 176.300 0.093 0.000 1.283 362 D CA -0.711 53.348 54.000 0.098 0.000 0.944 362 D CB 0.315 41.137 40.800 0.037 0.000 1.066 362 D HN 0.250 nan 8.370 nan 0.000 0.496 363 F N -0.014 119.915 119.950 -0.035 0.000 2.577 363 F HA 0.241 4.771 4.527 0.005 0.000 0.276 363 F C 1.555 177.315 175.800 -0.066 0.000 1.032 363 F CA 0.081 58.001 58.000 -0.134 0.000 1.297 363 F CB 0.498 39.291 39.000 -0.346 0.000 1.061 363 F HN -0.053 nan 8.300 nan 0.000 0.680 364 M N 0.084 119.854 119.600 0.285 0.000 2.441 364 M HA 0.082 4.566 4.480 0.007 0.000 0.244 364 M C 1.523 177.811 176.300 -0.020 0.000 1.122 364 M CA 0.478 55.837 55.300 0.099 0.000 1.041 364 M CB -0.338 32.360 32.600 0.164 0.000 1.438 364 M HN 0.057 nan 8.290 nan 0.000 0.484 365 E N 1.071 121.350 120.200 0.131 0.000 2.017 365 E HA -0.115 4.239 4.350 0.007 0.000 0.193 365 E C -0.708 175.951 176.600 0.098 0.000 0.997 365 E CA 1.538 58.057 56.400 0.199 0.000 0.804 365 E CB -1.551 28.235 29.700 0.143 0.000 0.757 365 E HN 0.218 nan 8.360 nan 0.000 0.448 366 P HA -0.167 nan 4.420 nan 0.000 0.217 366 P C 0.930 178.189 177.300 -0.069 0.000 1.148 366 P CA 1.829 64.896 63.100 -0.055 0.000 0.834 366 P CB 0.068 31.681 31.700 -0.145 0.000 0.783 367 K N -2.230 118.071 120.400 -0.165 0.000 2.167 367 K HA 0.014 4.339 4.320 0.007 0.000 0.203 367 K C 1.656 178.255 176.600 -0.002 0.000 1.052 367 K CA 1.030 57.205 56.287 -0.186 0.000 0.956 367 K CB -0.859 31.429 32.500 -0.353 0.000 0.735 367 K HN 0.090 nan 8.250 nan 0.000 0.451 368 F N 1.688 121.684 119.950 0.077 0.000 2.113 368 F HA -0.073 4.458 4.527 0.008 0.000 0.297 368 F C 1.920 177.768 175.800 0.081 0.000 1.103 368 F CA 1.148 59.198 58.000 0.084 0.000 1.248 368 F CB -0.479 38.558 39.000 0.062 0.000 0.999 368 F HN 0.086 nan 8.300 nan 0.000 0.475 369 E N -0.449 119.910 120.200 0.265 0.000 2.049 369 E HA -0.290 4.064 4.350 0.007 0.000 0.198 369 E C 2.147 178.829 176.600 0.137 0.000 1.007 369 E CA 1.792 58.289 56.400 0.161 0.000 0.809 369 E CB -0.651 29.120 29.700 0.118 0.000 0.749 369 E HN 0.400 nan 8.360 nan 0.000 0.450 370 F N 1.567 121.540 119.950 0.038 0.000 2.095 370 F HA -0.226 4.306 4.527 0.008 0.000 0.298 370 F C 2.238 178.099 175.800 0.101 0.000 1.104 370 F CA 1.588 59.608 58.000 0.033 0.000 1.232 370 F CB -0.322 38.649 39.000 -0.049 0.000 0.987 370 F HN -0.046 nan 8.300 nan 0.000 0.475 371 A N -0.018 122.888 122.820 0.145 0.000 1.877 371 A HA -0.129 4.195 4.320 0.007 0.000 0.216 371 A C 2.299 179.914 177.584 0.051 0.000 1.186 371 A CA 1.913 54.029 52.037 0.130 0.000 0.620 371 A CB -1.439 17.718 19.000 0.262 0.000 0.822 371 A HN 0.285 nan 8.150 nan 0.000 0.443 372 V N 0.452 120.410 119.914 0.074 0.000 2.392 372 V HA -0.270 3.854 4.120 0.007 0.000 0.249 372 V C 2.509 178.575 176.094 -0.048 0.000 1.059 372 V CA 2.276 64.595 62.300 0.033 0.000 1.051 372 V CB -0.573 31.279 31.823 0.047 0.000 0.658 372 V HN 0.484 nan 8.190 nan 0.000 0.455 373 K N -1.067 119.269 120.400 -0.108 0.000 2.067 373 K HA -0.038 4.286 4.320 0.007 0.000 0.203 373 K C 2.078 178.539 176.600 -0.231 0.000 1.048 373 K CA 1.090 57.281 56.287 -0.160 0.000 0.954 373 K CB -0.469 31.931 32.500 -0.168 0.000 0.737 373 K HN 0.449 nan 8.250 nan 0.000 0.444 374 F N 3.157 122.806 119.950 -0.503 0.000 2.269 374 F HA -0.115 4.416 4.527 0.008 0.000 0.301 374 F C 1.514 177.161 175.800 -0.255 0.000 1.082 374 F CA 1.129 58.841 58.000 -0.480 0.000 1.360 374 F CB -0.033 38.543 39.000 -0.707 0.000 1.041 374 F HN 0.041 nan 8.300 nan 0.000 0.512 375 N N 0.183 118.791 118.700 -0.153 0.000 2.463 375 N HA 0.039 4.783 4.740 0.007 0.000 0.181 375 N C 1.903 177.295 175.510 -0.195 0.000 1.078 375 N CA 0.857 53.826 53.050 -0.135 0.000 0.902 375 N CB -0.257 38.229 38.487 -0.002 0.000 0.970 375 N HN 0.359 nan 8.380 nan 0.000 0.451 376 A N 0.951 123.641 122.820 -0.217 0.000 1.969 376 A HA -0.001 4.324 4.320 0.007 0.000 0.218 376 A C 2.166 179.593 177.584 -0.261 0.000 1.169 376 A CA 0.632 52.552 52.037 -0.195 0.000 0.635 376 A CB -0.497 18.404 19.000 -0.164 0.000 0.810 376 A HN 0.202 nan 8.150 nan 0.000 0.445 377 L N -1.094 119.901 121.223 -0.380 0.000 2.265 377 L HA -0.113 4.231 4.340 0.007 0.000 0.215 377 L C 0.275 176.886 176.870 -0.433 0.000 1.117 377 L CA 0.954 55.532 54.840 -0.436 0.000 0.782 377 L CB -0.776 40.925 42.059 -0.596 0.000 0.914 377 L HN 0.478 nan 8.230 nan 0.000 0.441 378 E N 0.661 120.649 120.200 -0.353 0.000 2.246 378 E HA -0.188 4.166 4.350 0.007 0.000 0.211 378 E C -0.587 175.881 176.600 -0.220 0.000 1.278 378 E CA -0.024 56.230 56.400 -0.242 0.000 0.694 378 E CB -1.505 28.071 29.700 -0.207 0.000 1.166 378 E HN 0.402 nan 8.360 nan 0.000 0.370 379 L N 1.469 122.562 121.223 -0.217 0.000 2.312 379 L HA 0.321 4.665 4.340 0.007 0.000 0.281 379 L C 0.978 177.879 176.870 0.051 0.000 1.070 379 L CA -0.778 54.025 54.840 -0.062 0.000 0.805 379 L CB 0.544 42.510 42.059 -0.155 0.000 1.174 379 L HN 0.176 nan 8.230 nan 0.000 0.434 380 D N 0.269 120.736 120.400 0.110 0.000 2.529 380 D HA 0.085 4.729 4.640 0.007 0.000 0.273 380 D C 0.336 176.682 176.300 0.077 0.000 1.197 380 D CA -0.605 53.447 54.000 0.086 0.000 1.070 380 D CB 0.722 41.553 40.800 0.052 0.000 1.134 380 D HN 0.350 nan 8.370 nan 0.000 0.590 381 D N -0.396 120.054 120.400 0.085 0.000 2.117 381 D HA -0.127 4.517 4.640 0.007 0.000 0.197 381 D C 2.004 178.271 176.300 -0.055 0.000 0.987 381 D CA 1.317 55.313 54.000 -0.006 0.000 0.829 381 D CB -0.118 40.772 40.800 0.149 0.000 0.961 381 D HN 0.340 nan 8.370 nan 0.000 0.460 382 S N 1.108 116.857 115.700 0.081 0.000 2.365 382 S HA -0.168 4.307 4.470 0.007 0.000 0.225 382 S C 1.481 176.099 174.600 0.031 0.000 1.039 382 S CA 1.221 59.436 58.200 0.025 0.000 1.033 382 S CB -0.204 62.879 63.200 -0.194 0.000 0.887 382 S HN 0.261 nan 8.310 nan 0.000 0.447 383 D N 1.381 121.804 120.400 0.038 0.000 2.123 383 D HA 0.022 4.666 4.640 0.007 0.000 0.200 383 D C 1.908 178.299 176.300 0.151 0.000 0.976 383 D CA 0.703 54.764 54.000 0.101 0.000 0.831 383 D CB -0.366 40.514 40.800 0.134 0.000 0.974 383 D HN 0.297 nan 8.370 nan 0.000 0.469 384 L N 0.748 122.040 121.223 0.115 0.000 2.275 384 L HA -0.049 4.295 4.340 0.007 0.000 0.215 384 L C 2.396 179.345 176.870 0.132 0.000 1.119 384 L CA 0.600 55.568 54.840 0.212 0.000 0.790 384 L CB -0.432 41.767 42.059 0.234 0.000 0.919 384 L HN -0.029 nan 8.230 nan 0.000 0.443 385 A N 0.358 123.082 122.820 -0.160 0.000 2.015 385 A HA -0.116 4.208 4.320 0.007 0.000 0.219 385 A C 2.130 179.858 177.584 0.240 0.000 1.163 385 A CA 1.228 53.190 52.037 -0.125 0.000 0.646 385 A CB -0.291 18.543 19.000 -0.277 0.000 0.806 385 A HN 0.382 nan 8.150 nan 0.000 0.448 386 I N -2.598 118.111 120.570 0.230 0.000 2.385 386 I HA -0.027 4.147 4.170 0.007 0.000 0.244 386 I C 2.235 178.516 176.117 0.273 0.000 1.089 386 I CA 0.742 62.197 61.300 0.258 0.000 1.410 386 I CB -0.488 37.647 38.000 0.226 0.000 1.117 386 I HN 0.336 nan 8.210 nan 0.000 0.429 387 F N 2.318 122.376 119.950 0.180 0.000 2.085 387 F HA -0.309 4.224 4.527 0.009 0.000 0.299 387 F C 2.297 178.200 175.800 0.173 0.000 1.096 387 F CA 1.644 59.752 58.000 0.181 0.000 1.227 387 F CB -0.461 38.664 39.000 0.207 0.000 0.983 387 F HN -0.062 nan 8.300 nan 0.000 0.482 388 I N 0.123 120.719 120.570 0.043 0.000 2.118 388 I HA -0.394 3.780 4.170 0.007 0.000 0.241 388 I C 2.650 178.765 176.117 -0.004 0.000 1.070 388 I CA 1.571 62.842 61.300 -0.047 0.000 1.327 388 I CB -0.818 37.274 38.000 0.153 0.000 1.034 388 I HN 0.309 nan 8.210 nan 0.000 0.405 389 A N -0.091 122.833 122.820 0.173 0.000 1.986 389 A HA -0.188 4.136 4.320 0.007 0.000 0.220 389 A C 2.300 179.887 177.584 0.005 0.000 1.171 389 A CA 1.865 53.973 52.037 0.118 0.000 0.640 389 A CB -0.922 18.168 19.000 0.149 0.000 0.811 389 A HN 0.337 nan 8.150 nan 0.000 0.451 390 V N 0.255 120.151 119.914 -0.030 0.000 2.515 390 V HA -0.244 3.880 4.120 0.007 0.000 0.250 390 V C 2.353 178.382 176.094 -0.109 0.000 1.058 390 V CA 1.851 64.124 62.300 -0.046 0.000 1.064 390 V CB -0.660 31.151 31.823 -0.020 0.000 0.675 390 V HN 0.600 nan 8.190 nan 0.000 0.461 391 I N -0.231 120.205 120.570 -0.223 0.000 2.252 391 I HA -0.210 3.964 4.170 0.007 0.000 0.245 391 I C 2.277 178.345 176.117 -0.082 0.000 1.102 391 I CA 1.674 62.862 61.300 -0.187 0.000 1.385 391 I CB -0.400 37.442 38.000 -0.264 0.000 1.064 391 I HN 0.226 nan 8.210 nan 0.000 0.414 392 I N 0.852 121.377 120.570 -0.074 0.000 2.361 392 I HA -0.213 3.961 4.170 0.007 0.000 0.251 392 I C 1.213 177.338 176.117 0.015 0.000 1.133 392 I CA 1.292 62.564 61.300 -0.046 0.000 1.413 392 I CB -0.171 37.748 38.000 -0.134 0.000 1.073 392 I HN 0.171 nan 8.210 nan 0.000 0.424 393 L N 1.337 122.568 121.223 0.012 0.000 2.719 393 L HA 0.197 4.542 4.340 0.007 0.000 0.236 393 L C -0.091 176.799 176.870 0.033 0.000 1.285 393 L CA -0.106 54.766 54.840 0.052 0.000 1.222 393 L CB -0.119 41.978 42.059 0.062 0.000 1.493 393 L HN -0.010 nan 8.230 nan 0.000 0.415 394 S N 0.182 115.895 115.700 0.022 0.000 2.474 394 S HA 0.216 4.690 4.470 0.007 0.000 0.320 394 S C 1.307 175.907 174.600 -0.000 0.000 1.067 394 S CA -0.519 57.687 58.200 0.011 0.000 1.127 394 S CB 1.501 64.704 63.200 0.005 0.000 0.971 394 S HN 0.611 nan 8.310 nan 0.000 0.472 395 G N 1.963 110.766 108.800 0.005 0.000 2.653 395 G HA2 -0.139 3.825 3.960 0.007 0.000 0.212 395 G HA3 -0.139 3.825 3.960 0.007 0.000 0.212 395 G C 0.756 175.641 174.900 -0.025 0.000 1.138 395 G CA 0.306 45.401 45.100 -0.008 0.000 0.782 395 G HN 0.777 nan 8.290 nan 0.000 0.535 396 D N -0.146 120.239 120.400 -0.026 0.000 2.587 396 D HA 0.056 4.700 4.640 0.007 0.000 0.233 396 D C 0.121 176.374 176.300 -0.078 0.000 1.213 396 D CA -0.463 53.517 54.000 -0.033 0.000 0.827 396 D CB 0.187 40.983 40.800 -0.006 0.000 1.006 396 D HN -0.054 nan 8.370 nan 0.000 0.490 397 R N 2.093 122.510 120.500 -0.137 0.000 2.349 397 R HA 0.371 4.715 4.340 0.007 0.000 0.299 397 R C -2.262 173.843 176.300 -0.325 0.000 1.027 397 R CA -2.060 53.852 56.100 -0.314 0.000 0.958 397 R CB 0.672 30.760 30.300 -0.353 0.000 1.047 397 R HN 0.207 nan 8.270 nan 0.000 0.468 398 P HA 0.045 nan 4.420 nan 0.000 0.271 398 P C 0.382 177.551 177.300 -0.219 0.000 1.216 398 P CA 0.272 63.223 63.100 -0.247 0.000 0.776 398 P CB 0.723 32.312 31.700 -0.185 0.000 0.881 399 G N 1.481 110.219 108.800 -0.103 0.000 2.141 399 G HA2 -0.171 3.793 3.960 0.007 0.000 0.231 399 G HA3 -0.171 3.793 3.960 0.007 0.000 0.231 399 G C -0.240 174.625 174.900 -0.058 0.000 0.984 399 G CA -0.309 44.755 45.100 -0.059 0.000 0.660 399 G HN 0.467 nan 8.290 nan 0.000 0.525 400 L N -0.522 120.659 121.223 -0.070 0.000 2.325 400 L HA 0.756 5.100 4.340 0.007 0.000 0.278 400 L C 1.013 177.859 176.870 -0.040 0.000 1.023 400 L CA -0.975 53.832 54.840 -0.055 0.000 0.811 400 L CB 1.606 43.627 42.059 -0.063 0.000 1.249 400 L HN 0.086 nan 8.230 nan 0.000 0.431 401 L N 1.779 122.982 121.223 -0.033 0.000 3.017 401 L HA 0.262 4.606 4.340 0.007 0.000 0.265 401 L C 0.833 177.688 176.870 -0.024 0.000 1.128 401 L CA 0.850 55.674 54.840 -0.026 0.000 0.984 401 L CB 0.177 42.223 42.059 -0.023 0.000 1.464 401 L HN 0.585 nan 8.230 nan 0.000 0.556 402 N N -0.966 117.717 118.700 -0.029 0.000 2.455 402 N HA 0.089 4.834 4.740 0.007 0.000 0.258 402 N C 1.253 176.749 175.510 -0.023 0.000 1.158 402 N CA -0.126 52.907 53.050 -0.027 0.000 0.893 402 N CB 0.405 38.871 38.487 -0.036 0.000 1.173 402 N HN 0.050 nan 8.380 nan 0.000 0.503 403 V N 0.933 120.835 119.914 -0.020 0.000 2.218 403 V HA -0.383 3.741 4.120 0.007 0.000 0.251 403 V C 2.391 178.481 176.094 -0.006 0.000 1.057 403 V CA 1.805 64.096 62.300 -0.015 0.000 1.022 403 V CB -0.489 31.326 31.823 -0.014 0.000 0.645 403 V HN 0.442 nan 8.190 nan 0.000 0.451 404 K N 0.289 120.686 120.400 -0.005 0.000 2.066 404 K HA -0.253 4.072 4.320 0.007 0.000 0.221 404 K C -0.145 176.457 176.600 0.003 0.000 1.056 404 K CA 2.789 59.077 56.287 0.000 0.000 0.950 404 K CB -1.662 30.837 32.500 -0.001 0.000 0.726 404 K HN 0.424 nan 8.250 nan 0.000 0.456 405 P HA -0.195 nan 4.420 nan 0.000 0.213 405 P C 1.340 178.646 177.300 0.010 0.000 1.176 405 P CA 1.789 64.888 63.100 -0.001 0.000 0.919 405 P CB -0.063 31.629 31.700 -0.013 0.000 0.791 406 I N -0.641 119.934 120.570 0.009 0.000 2.143 406 I HA -0.319 3.855 4.170 0.007 0.000 0.245 406 I C 2.414 178.551 176.117 0.033 0.000 1.068 406 I CA 1.796 63.112 61.300 0.026 0.000 1.326 406 I CB -0.570 37.440 38.000 0.017 0.000 1.028 406 I HN 0.079 nan 8.210 nan 0.000 0.412 407 E N 0.344 120.557 120.200 0.023 0.000 2.208 407 E HA -0.196 4.158 4.350 0.007 0.000 0.193 407 E C 1.621 178.241 176.600 0.032 0.000 0.988 407 E CA 0.737 57.153 56.400 0.028 0.000 0.828 407 E CB 0.137 29.849 29.700 0.021 0.000 0.763 407 E HN 0.458 nan 8.360 nan 0.000 0.478 408 D N 0.740 121.156 120.400 0.027 0.000 2.084 408 D HA -0.180 4.465 4.640 0.007 0.000 0.194 408 D C 1.962 178.283 176.300 0.035 0.000 0.990 408 D CA 0.878 54.894 54.000 0.027 0.000 0.826 408 D CB -0.064 40.748 40.800 0.019 0.000 0.971 408 D HN 0.229 nan 8.370 nan 0.000 0.453 409 I N 1.191 121.785 120.570 0.039 0.000 2.163 409 I HA -0.253 3.921 4.170 0.007 0.000 0.243 409 I C 2.613 178.763 176.117 0.055 0.000 1.085 409 I CA 1.028 62.356 61.300 0.047 0.000 1.347 409 I CB -1.395 36.640 38.000 0.058 0.000 1.044 409 I HN 0.107 nan 8.210 nan 0.000 0.408 410 Q N 1.068 120.903 119.800 0.057 0.000 2.152 410 Q HA -0.278 4.066 4.340 0.007 0.000 0.206 410 Q C 1.809 177.857 176.000 0.079 0.000 0.985 410 Q CA 2.307 58.149 55.803 0.066 0.000 0.863 410 Q CB -0.060 28.713 28.738 0.057 0.000 0.904 410 Q HN 0.415 nan 8.270 nan 0.000 0.422 411 D N -0.044 120.396 120.400 0.066 0.000 2.104 411 D HA -0.177 4.467 4.640 0.007 0.000 0.194 411 D C 1.623 177.961 176.300 0.064 0.000 0.994 411 D CA 1.342 55.382 54.000 0.066 0.000 0.830 411 D CB -0.233 40.596 40.800 0.048 0.000 0.959 411 D HN 0.309 nan 8.370 nan 0.000 0.452 412 N N -0.131 118.601 118.700 0.053 0.000 2.250 412 N HA -0.056 4.688 4.740 0.007 0.000 0.181 412 N C 1.967 177.515 175.510 0.063 0.000 1.017 412 N CA 0.354 53.432 53.050 0.046 0.000 0.866 412 N CB 0.003 38.511 38.487 0.035 0.000 0.985 412 N HN 0.205 nan 8.380 nan 0.000 0.429 413 L N 0.884 122.154 121.223 0.077 0.000 2.017 413 L HA -0.143 4.201 4.340 0.007 0.000 0.208 413 L C 2.493 179.442 176.870 0.133 0.000 1.073 413 L CA 0.839 55.739 54.840 0.099 0.000 0.745 413 L CB -0.439 41.677 42.059 0.096 0.000 0.894 413 L HN 0.166 nan 8.230 nan 0.000 0.432 414 L N -0.645 120.670 121.223 0.154 0.000 2.042 414 L HA -0.280 4.064 4.340 0.007 0.000 0.210 414 L C 2.701 179.653 176.870 0.137 0.000 1.076 414 L CA 1.288 56.272 54.840 0.240 0.000 0.749 414 L CB -0.417 41.811 42.059 0.282 0.000 0.893 414 L HN 0.338 nan 8.230 nan 0.000 0.432 415 Q N -0.048 119.789 119.800 0.062 0.000 2.077 415 Q HA -0.264 4.080 4.340 0.007 0.000 0.206 415 Q C 2.195 178.187 176.000 -0.013 0.000 0.989 415 Q CA 2.430 58.226 55.803 -0.012 0.000 0.853 415 Q CB -0.200 28.540 28.738 0.004 0.000 0.907 415 Q HN 0.487 nan 8.270 nan 0.000 0.418 416 A N 0.199 123.042 122.820 0.039 0.000 1.858 416 A HA -0.175 4.149 4.320 0.007 0.000 0.216 416 A C 2.022 179.647 177.584 0.069 0.000 1.190 416 A CA 1.495 53.562 52.037 0.050 0.000 0.617 416 A CB -1.077 17.968 19.000 0.076 0.000 0.827 416 A HN 0.515 nan 8.150 nan 0.000 0.443 417 L N 0.252 121.554 121.223 0.133 0.000 1.978 417 L HA -0.251 4.093 4.340 0.007 0.000 0.218 417 L C 2.315 179.280 176.870 0.158 0.000 1.075 417 L CA 2.952 57.916 54.840 0.207 0.000 0.767 417 L CB -0.981 41.292 42.059 0.356 0.000 0.890 417 L HN 0.640 nan 8.230 nan 0.000 0.434 418 E N -0.923 119.285 120.200 0.013 0.000 2.065 418 E HA -0.312 4.042 4.350 0.007 0.000 0.201 418 E C 2.211 178.742 176.600 -0.116 0.000 1.016 418 E CA 2.006 58.239 56.400 -0.278 0.000 0.818 418 E CB -0.416 28.764 29.700 -0.868 0.000 0.749 418 E HN 0.465 nan 8.360 nan 0.000 0.453 419 L N 1.202 122.371 121.223 -0.090 0.000 2.131 419 L HA -0.192 4.153 4.340 0.007 0.000 0.210 419 L C 2.334 179.195 176.870 -0.015 0.000 1.092 419 L CA 2.127 56.937 54.840 -0.051 0.000 0.759 419 L CB -0.672 41.363 42.059 -0.041 0.000 0.903 419 L HN 0.189 nan 8.230 nan 0.000 0.435 420 Q N -0.411 119.397 119.800 0.014 0.000 2.119 420 Q HA -0.131 4.213 4.340 0.007 0.000 0.201 420 Q C 2.010 178.024 176.000 0.023 0.000 0.972 420 Q CA 1.940 57.753 55.803 0.018 0.000 0.847 420 Q CB -0.444 28.324 28.738 0.051 0.000 0.903 420 Q HN 0.634 nan 8.270 nan 0.000 0.433 421 L N -0.150 121.121 121.223 0.081 0.000 2.109 421 L HA -0.105 4.239 4.340 0.007 0.000 0.207 421 L C 2.383 179.306 176.870 0.088 0.000 1.086 421 L CA 1.251 56.173 54.840 0.137 0.000 0.760 421 L CB -0.364 41.811 42.059 0.193 0.000 0.910 421 L HN 0.194 nan 8.230 nan 0.000 0.437 422 K N 0.264 120.688 120.400 0.039 0.000 2.001 422 K HA -0.128 4.196 4.320 0.007 0.000 0.208 422 K C 2.105 178.704 176.600 -0.002 0.000 1.048 422 K CA 1.183 57.481 56.287 0.019 0.000 0.932 422 K CB -0.217 32.279 32.500 -0.007 0.000 0.715 422 K HN 0.190 nan 8.250 nan 0.000 0.437 423 L N 1.237 122.446 121.223 -0.024 0.000 1.976 423 L HA -0.232 4.112 4.340 0.007 0.000 0.209 423 L C 2.520 179.340 176.870 -0.084 0.000 1.071 423 L CA 1.151 55.964 54.840 -0.045 0.000 0.746 423 L CB -0.720 41.309 42.059 -0.049 0.000 0.890 423 L HN 0.301 nan 8.230 nan 0.000 0.432 424 N N -0.431 118.185 118.700 -0.140 0.000 2.058 424 N HA -0.171 4.573 4.740 0.007 0.000 0.191 424 N C 0.762 176.041 175.510 -0.385 0.000 1.037 424 N CA 1.294 54.164 53.050 -0.300 0.000 0.848 424 N CB -0.012 38.221 38.487 -0.424 0.000 1.021 424 N HN 0.336 nan 8.380 nan 0.000 0.422 425 H N 0.933 119.980 119.070 -0.038 0.000 2.556 425 H HA 0.218 4.777 4.556 0.007 0.000 0.240 425 H C -1.379 173.931 175.328 -0.031 0.000 1.543 425 H CA -1.565 54.454 56.048 -0.050 0.000 1.287 425 H CB 1.127 30.854 29.762 -0.059 0.000 1.529 425 H HN 0.386 nan 8.280 nan 0.000 0.553 426 P HA -0.195 nan 4.420 nan 0.000 0.216 426 P C -0.010 177.322 177.300 0.053 0.000 1.157 426 P CA 1.297 64.422 63.100 0.042 0.000 0.880 426 P CB 0.569 32.290 31.700 0.034 0.000 0.791 427 E N 0.422 120.658 120.200 0.061 0.000 2.173 427 E HA 0.350 4.704 4.350 0.007 0.000 0.249 427 E C -0.528 176.086 176.600 0.023 0.000 0.923 427 E CA -0.312 56.120 56.400 0.052 0.000 0.754 427 E CB 0.512 30.265 29.700 0.089 0.000 1.177 427 E HN 0.135 nan 8.360 nan 0.000 0.430 428 S N 0.811 116.519 115.700 0.013 0.000 2.357 428 S HA 0.105 4.579 4.470 0.007 0.000 0.209 428 S C -0.246 174.347 174.600 -0.011 0.000 0.981 428 S CA -0.915 57.270 58.200 -0.025 0.000 1.106 428 S CB 0.935 64.095 63.200 -0.068 0.000 1.266 428 S HN 0.261 nan 8.310 nan 0.000 0.410 429 S N 2.737 118.432 115.700 -0.009 0.000 2.561 429 S HA 0.034 4.508 4.470 0.007 0.000 0.294 429 S C 1.092 175.693 174.600 0.001 0.000 1.294 429 S CA 0.519 58.719 58.200 0.001 0.000 1.055 429 S CB -0.165 63.033 63.200 -0.003 0.000 0.819 429 S HN 0.770 nan 8.310 nan 0.000 0.503 430 Q N 1.124 120.939 119.800 0.025 0.000 2.331 430 Q HA -0.246 4.098 4.340 0.007 0.000 0.269 430 Q C 0.817 176.836 176.000 0.031 0.000 1.089 430 Q CA 0.969 56.797 55.803 0.041 0.000 0.964 430 Q CB -2.066 26.686 28.738 0.023 0.000 1.398 430 Q HN 0.795 nan 8.270 nan 0.000 0.545 431 L N -0.625 120.611 121.223 0.022 0.000 2.012 431 L HA -0.169 4.175 4.340 0.007 0.000 0.210 431 L C 1.936 178.821 176.870 0.025 0.000 1.073 431 L CA 2.290 57.118 54.840 -0.019 0.000 0.748 431 L CB -0.514 41.518 42.059 -0.044 0.000 0.891 431 L HN 0.344 nan 8.230 nan 0.000 0.431 432 F N 0.442 120.384 119.950 -0.014 0.000 2.065 432 F HA -0.300 4.230 4.527 0.006 0.000 0.298 432 F C 2.311 178.125 175.800 0.023 0.000 1.112 432 F CA 1.898 59.909 58.000 0.017 0.000 1.212 432 F CB -0.871 38.150 39.000 0.034 0.000 0.975 432 F HN 0.150 nan 8.300 nan 0.000 0.476 433 A N -0.034 122.775 122.820 -0.019 0.000 1.972 433 A HA -0.177 4.147 4.320 0.007 0.000 0.219 433 A C 2.225 179.740 177.584 -0.115 0.000 1.169 433 A CA 1.722 53.698 52.037 -0.102 0.000 0.635 433 A CB -0.633 18.384 19.000 0.028 0.000 0.810 433 A HN 0.519 nan 8.150 nan 0.000 0.446 434 K N -0.955 119.391 120.400 -0.090 0.000 2.062 434 K HA -0.027 4.297 4.320 0.007 0.000 0.205 434 K C 1.855 178.378 176.600 -0.129 0.000 1.051 434 K CA 1.212 57.441 56.287 -0.097 0.000 0.941 434 K CB -0.296 32.143 32.500 -0.103 0.000 0.719 434 K HN 0.404 nan 8.250 nan 0.000 0.440 435 L N 1.392 122.508 121.223 -0.178 0.000 2.156 435 L HA -0.049 4.295 4.340 0.007 0.000 0.208 435 L C 1.759 178.560 176.870 -0.115 0.000 1.095 435 L CA 1.347 56.051 54.840 -0.225 0.000 0.770 435 L CB -0.214 41.671 42.059 -0.290 0.000 0.914 435 L HN 0.098 nan 8.230 nan 0.000 0.439 436 L N -0.801 120.333 121.223 -0.150 0.000 2.093 436 L HA -0.181 4.163 4.340 0.007 0.000 0.208 436 L C 2.583 179.470 176.870 0.027 0.000 1.085 436 L CA 1.260 56.065 54.840 -0.057 0.000 0.755 436 L CB -0.554 41.360 42.059 -0.242 0.000 0.904 436 L HN 0.371 nan 8.230 nan 0.000 0.435 437 Q N 0.562 120.355 119.800 -0.012 0.000 2.248 437 Q HA -0.225 4.119 4.340 0.007 0.000 0.208 437 Q C 2.012 178.067 176.000 0.092 0.000 0.984 437 Q CA 1.567 57.386 55.803 0.026 0.000 0.875 437 Q CB 0.002 28.740 28.738 -0.001 0.000 0.910 437 Q HN 0.150 nan 8.270 nan 0.000 0.433 438 K N -0.186 120.293 120.400 0.132 0.000 2.148 438 K HA -0.052 4.272 4.320 0.007 0.000 0.204 438 K C 1.883 178.683 176.600 0.334 0.000 1.050 438 K CA 1.263 57.712 56.287 0.270 0.000 0.942 438 K CB -0.276 32.431 32.500 0.345 0.000 0.724 438 K HN 0.443 nan 8.250 nan 0.000 0.446 439 M N 0.111 119.897 119.600 0.309 0.000 2.267 439 M HA -0.134 4.350 4.480 0.007 0.000 0.263 439 M C 1.871 178.262 176.300 0.151 0.000 1.063 439 M CA 1.320 56.775 55.300 0.257 0.000 1.090 439 M CB -0.847 31.872 32.600 0.198 0.000 1.392 439 M HN 0.027 nan 8.290 nan 0.000 0.422 440 T N 0.381 115.012 114.554 0.128 0.000 2.942 440 T HA -0.075 4.279 4.350 0.007 0.000 0.265 440 T C 1.240 175.984 174.700 0.074 0.000 1.062 440 T CA 0.987 63.134 62.100 0.078 0.000 1.139 440 T CB -0.028 68.874 68.868 0.057 0.000 0.883 440 T HN 0.314 nan 8.240 nan 0.000 0.468 441 D N 1.188 121.672 120.400 0.139 0.000 2.149 441 D HA 0.037 4.681 4.640 0.007 0.000 0.201 441 D C 2.159 178.482 176.300 0.038 0.000 0.972 441 D CA 0.573 54.663 54.000 0.150 0.000 0.835 441 D CB -0.219 40.783 40.800 0.337 0.000 0.966 441 D HN 0.355 nan 8.370 nan 0.000 0.476 442 L N 0.705 121.944 121.223 0.027 0.000 1.989 442 L HA -0.178 4.166 4.340 0.007 0.000 0.211 442 L C 2.610 179.448 176.870 -0.053 0.000 1.071 442 L CA 1.067 55.838 54.840 -0.114 0.000 0.749 442 L CB -0.355 41.694 42.059 -0.017 0.000 0.890 442 L HN -0.049 nan 8.230 nan 0.000 0.431 443 R N 0.055 120.547 120.500 -0.014 0.000 2.096 443 R HA -0.237 4.108 4.340 0.007 0.000 0.240 443 R C 2.100 178.318 176.300 -0.138 0.000 1.139 443 R CA 1.649 57.716 56.100 -0.055 0.000 0.952 443 R CB -0.849 29.419 30.300 -0.053 0.000 0.854 443 R HN 0.521 nan 8.270 nan 0.000 0.436 444 Q N 0.472 120.207 119.800 -0.109 0.000 2.030 444 Q HA -0.118 4.226 4.340 0.007 0.000 0.204 444 Q C 2.226 178.136 176.000 -0.149 0.000 0.986 444 Q CA 1.501 57.228 55.803 -0.127 0.000 0.843 444 Q CB -0.146 28.546 28.738 -0.078 0.000 0.904 444 Q HN 0.307 nan 8.270 nan 0.000 0.420 445 I N 0.158 120.622 120.570 -0.177 0.000 2.145 445 I HA -0.346 3.828 4.170 0.007 0.000 0.244 445 I C 2.251 178.255 176.117 -0.190 0.000 1.075 445 I CA 1.302 62.434 61.300 -0.280 0.000 1.332 445 I CB -0.303 37.370 38.000 -0.544 0.000 1.033 445 I HN 0.180 nan 8.210 nan 0.000 0.410 446 V N 0.668 120.551 119.914 -0.053 0.000 2.270 446 V HA -0.290 3.835 4.120 0.007 0.000 0.245 446 V C 2.705 178.798 176.094 -0.002 0.000 1.043 446 V CA 2.489 64.829 62.300 0.066 0.000 1.014 446 V CB -1.298 30.602 31.823 0.129 0.000 0.645 446 V HN 0.651 nan 8.190 nan 0.000 0.447 447 T N -1.270 113.187 114.554 -0.162 0.000 2.720 447 T HA -0.262 4.093 4.350 0.007 0.000 0.268 447 T C 1.676 176.312 174.700 -0.108 0.000 1.037 447 T CA 1.936 63.919 62.100 -0.196 0.000 1.144 447 T CB -0.456 68.188 68.868 -0.373 0.000 0.864 447 T HN 0.603 nan 8.240 nan 0.000 0.444 448 E N 0.191 120.318 120.200 -0.123 0.000 2.051 448 E HA -0.192 4.162 4.350 0.007 0.000 0.192 448 E C 2.209 178.720 176.600 -0.149 0.000 0.991 448 E CA 1.507 57.828 56.400 -0.131 0.000 0.799 448 E CB -0.345 29.271 29.700 -0.141 0.000 0.748 448 E HN 0.720 nan 8.360 nan 0.000 0.449 449 H N 0.356 119.285 119.070 -0.235 0.000 2.457 449 H HA -0.081 4.478 4.556 0.006 0.000 0.297 449 H C 1.842 177.038 175.328 -0.220 0.000 1.092 449 H CA 1.213 57.084 56.048 -0.294 0.000 1.309 449 H CB 0.073 29.710 29.762 -0.208 0.000 1.382 449 H HN -0.064 nan 8.280 nan 0.000 0.535 450 V N 0.278 120.130 119.914 -0.103 0.000 2.488 450 V HA -0.184 3.940 4.120 0.007 0.000 0.246 450 V C 2.086 178.087 176.094 -0.156 0.000 1.046 450 V CA 1.789 64.036 62.300 -0.089 0.000 1.053 450 V CB -0.302 31.567 31.823 0.077 0.000 0.679 450 V HN 0.530 nan 8.190 nan 0.000 0.458 451 Q N -0.593 119.124 119.800 -0.139 0.000 2.291 451 Q HA -0.202 4.142 4.340 0.007 0.000 0.206 451 Q C 2.099 177.987 176.000 -0.187 0.000 0.976 451 Q CA 1.382 57.106 55.803 -0.132 0.000 0.875 451 Q CB -0.167 28.505 28.738 -0.111 0.000 0.927 451 Q HN 0.559 nan 8.270 nan 0.000 0.450 452 L N 0.139 121.192 121.223 -0.285 0.000 2.071 452 L HA -0.038 4.306 4.340 0.007 0.000 0.201 452 L C 1.915 178.584 176.870 -0.335 0.000 1.076 452 L CA 1.290 55.921 54.840 -0.348 0.000 0.755 452 L CB -0.544 41.186 42.059 -0.549 0.000 0.915 452 L HN 0.192 nan 8.230 nan 0.000 0.445 453 L N -0.539 120.426 121.223 -0.431 0.000 2.551 453 L HA -0.198 4.146 4.340 0.007 0.000 0.230 453 L C 2.170 178.897 176.870 -0.238 0.000 1.163 453 L CA 0.957 55.586 54.840 -0.353 0.000 0.826 453 L CB -0.130 41.614 42.059 -0.525 0.000 0.943 453 L HN 0.539 nan 8.230 nan 0.000 0.452 454 Q N -1.208 118.473 119.800 -0.198 0.000 2.134 454 Q HA -0.082 4.262 4.340 0.007 0.000 0.195 454 Q C 2.021 177.950 176.000 -0.118 0.000 0.958 454 Q CA 1.547 57.272 55.803 -0.131 0.000 0.840 454 Q CB -0.162 28.514 28.738 -0.102 0.000 0.918 454 Q HN 0.332 nan 8.270 nan 0.000 0.467 455 V N 0.772 120.603 119.914 -0.138 0.000 2.231 455 V HA -0.323 3.801 4.120 0.007 0.000 0.248 455 V C 2.222 178.242 176.094 -0.124 0.000 1.054 455 V CA 2.090 64.315 62.300 -0.126 0.000 1.015 455 V CB -0.572 31.161 31.823 -0.150 0.000 0.638 455 V HN 0.428 nan 8.190 nan 0.000 0.444 456 I N -0.213 120.263 120.570 -0.157 0.000 2.087 456 I HA -0.344 3.830 4.170 0.007 0.000 0.240 456 I C 2.712 178.783 176.117 -0.078 0.000 1.054 456 I CA 2.124 63.341 61.300 -0.139 0.000 1.311 456 I CB -0.578 37.336 38.000 -0.144 0.000 1.024 456 I HN 0.317 nan 8.210 nan 0.000 0.402 457 K N 1.443 121.795 120.400 -0.080 0.000 2.127 457 K HA -0.287 4.037 4.320 0.007 0.000 0.208 457 K C 2.014 178.590 176.600 -0.040 0.000 1.047 457 K CA 2.029 58.284 56.287 -0.054 0.000 0.927 457 K CB -0.148 32.315 32.500 -0.062 0.000 0.716 457 K HN 0.200 nan 8.250 nan 0.000 0.450 458 K N -0.322 120.049 120.400 -0.048 0.000 2.211 458 K HA -0.011 4.313 4.320 0.007 0.000 0.201 458 K C 1.722 178.304 176.600 -0.030 0.000 1.052 458 K CA 1.395 57.660 56.287 -0.036 0.000 0.973 458 K CB 0.179 32.655 32.500 -0.040 0.000 0.766 458 K HN 0.305 nan 8.250 nan 0.000 0.466 459 T N -2.084 112.447 114.554 -0.037 0.000 3.014 459 T HA 0.198 4.552 4.350 0.007 0.000 0.250 459 T C 0.437 175.133 174.700 -0.007 0.000 1.060 459 T CA -0.379 61.705 62.100 -0.026 0.000 1.040 459 T CB 0.137 68.982 68.868 -0.039 0.000 0.971 459 T HN -0.101 nan 8.240 nan 0.000 0.497 460 E N 2.043 122.240 120.200 -0.004 0.000 2.302 460 E HA 0.463 4.817 4.350 0.007 0.000 0.255 460 E C 0.470 177.087 176.600 0.029 0.000 1.099 460 E CA -0.082 56.338 56.400 0.033 0.000 0.929 460 E CB 1.340 31.078 29.700 0.064 0.000 1.203 460 E HN 0.403 nan 8.360 nan 0.000 0.459 461 T N -3.402 111.178 114.554 0.042 0.000 3.328 461 T HA 0.268 4.622 4.350 0.007 0.000 0.305 461 T C -0.314 174.406 174.700 0.032 0.000 0.939 461 T CA -0.383 61.734 62.100 0.029 0.000 0.950 461 T CB -0.147 68.734 68.868 0.023 0.000 1.182 461 T HN 0.131 nan 8.240 nan 0.000 0.545 462 D N 1.151 121.579 120.400 0.048 0.000 2.514 462 D HA 0.226 4.870 4.640 0.007 0.000 0.225 462 D C 2.054 178.386 176.300 0.054 0.000 1.159 462 D CA 0.131 54.157 54.000 0.044 0.000 0.823 462 D CB 0.097 40.922 40.800 0.041 0.000 1.097 462 D HN 0.433 nan 8.370 nan 0.000 0.519 463 M N 0.819 120.457 119.600 0.062 0.000 2.907 463 M HA -0.313 4.171 4.480 0.007 0.000 0.263 463 M C 0.933 177.267 176.300 0.056 0.000 1.036 463 M CA 2.148 57.484 55.300 0.060 0.000 1.047 463 M CB -1.771 30.845 32.600 0.027 0.000 1.284 463 M HN 0.050 nan 8.290 nan 0.000 0.500 464 S N 1.306 117.031 115.700 0.041 0.000 3.247 464 S HA -0.084 4.390 4.470 0.007 0.000 0.341 464 S C -0.268 174.370 174.600 0.064 0.000 0.924 464 S CA 0.382 58.607 58.200 0.042 0.000 1.323 464 S CB -2.464 60.757 63.200 0.035 0.000 0.918 464 S HN 0.448 nan 8.310 nan 0.000 0.523 465 L N 3.453 124.718 121.223 0.070 0.000 2.461 465 L HA 0.337 4.681 4.340 0.007 0.000 0.272 465 L C 1.535 178.498 176.870 0.155 0.000 1.197 465 L CA 0.151 55.062 54.840 0.118 0.000 0.836 465 L CB 0.207 42.328 42.059 0.105 0.000 1.105 465 L HN 0.640 nan 8.230 nan 0.000 0.477 466 H N 5.535 124.662 119.070 0.095 0.000 2.983 466 H HA -0.015 4.541 4.556 0.000 0.000 0.361 466 H C -1.777 173.599 175.328 0.080 0.000 1.145 466 H CA -1.152 54.949 56.048 0.089 0.000 1.404 466 H CB 0.988 30.815 29.762 0.108 0.000 1.356 466 H HN 0.421 nan 8.280 nan 0.000 0.612 467 P HA -0.131 nan 4.420 nan 0.000 0.230 467 P C 1.500 178.976 177.300 0.293 0.000 1.158 467 P CA 0.576 63.746 63.100 0.117 0.000 0.769 467 P CB 0.344 32.008 31.700 -0.060 0.000 0.807 468 L N -0.477 121.116 121.223 0.616 0.000 2.221 468 L HA 0.096 4.440 4.340 0.007 0.000 0.202 468 L C 2.380 179.330 176.870 0.133 0.000 1.074 468 L CA 1.275 56.254 54.840 0.231 0.000 0.795 468 L CB -1.295 40.787 42.059 0.039 0.000 0.960 468 L HN -0.242 nan 8.230 nan 0.000 0.458 469 L N -0.625 120.698 121.223 0.165 0.000 2.191 469 L HA -0.166 4.178 4.340 0.007 0.000 0.212 469 L C 2.628 179.696 176.870 0.330 0.000 1.103 469 L CA 0.778 55.758 54.840 0.233 0.000 0.769 469 L CB -0.873 41.371 42.059 0.307 0.000 0.908 469 L HN 0.408 nan 8.230 nan 0.000 0.438 470 Q N 0.412 120.364 119.800 0.255 0.000 2.030 470 Q HA -0.265 4.079 4.340 0.007 0.000 0.204 470 Q C 2.123 178.216 176.000 0.156 0.000 0.986 470 Q CA 2.015 57.935 55.803 0.196 0.000 0.843 470 Q CB -0.061 28.763 28.738 0.143 0.000 0.904 470 Q HN 0.454 nan 8.270 nan 0.000 0.420 471 E N 0.492 120.760 120.200 0.113 0.000 2.038 471 E HA -0.154 4.201 4.350 0.007 0.000 0.195 471 E C 2.025 178.639 176.600 0.024 0.000 1.000 471 E CA 1.249 57.685 56.400 0.059 0.000 0.803 471 E CB -0.345 29.381 29.700 0.044 0.000 0.750 471 E HN 0.316 nan 8.360 nan 0.000 0.448 472 I N -0.340 120.224 120.570 -0.010 0.000 2.118 472 I HA -0.318 3.856 4.170 0.007 0.000 0.241 472 I C 1.892 177.945 176.117 -0.107 0.000 1.070 472 I CA 1.439 62.668 61.300 -0.119 0.000 1.327 472 I CB -0.327 37.521 38.000 -0.253 0.000 1.034 472 I HN 0.252 nan 8.210 nan 0.000 0.405 473 Y N 0.797 121.125 120.300 0.046 0.000 2.403 473 Y HA -0.132 4.422 4.550 0.006 0.000 0.291 473 Y C 1.403 177.275 175.900 -0.045 0.000 1.143 473 Y CA 0.801 58.908 58.100 0.013 0.000 1.257 473 Y CB -0.370 38.112 38.460 0.037 0.000 0.984 473 Y HN 0.067 nan 8.280 nan 0.000 0.550 474 K N 1.584 122.042 120.400 0.096 0.000 2.378 474 K HA -0.050 4.275 4.320 0.007 0.000 0.288 474 K C -0.265 176.327 176.600 -0.013 0.000 1.057 474 K CA 0.431 56.744 56.287 0.044 0.000 0.971 474 K CB -0.009 32.516 32.500 0.040 0.000 0.975 474 K HN 0.278 nan 8.250 nan 0.000 0.475 475 D N 2.374 122.769 120.400 -0.008 0.000 3.041 475 D HA -0.228 4.417 4.640 0.007 0.000 0.220 475 D C 0.674 176.919 176.300 -0.092 0.000 1.157 475 D CA 0.588 54.575 54.000 -0.022 0.000 0.876 475 D CB -0.961 39.837 40.800 -0.002 0.000 1.107 475 D HN 0.427 nan 8.370 nan 0.000 0.422 476 L N -0.597 120.520 121.223 -0.177 0.000 1.925 476 L HA 0.008 4.352 4.340 0.007 0.000 0.215 476 L C 0.968 177.567 176.870 -0.453 0.000 1.082 476 L CA 1.959 56.515 54.840 -0.474 0.000 0.764 476 L CB -0.216 41.580 42.059 -0.438 0.000 0.887 476 L HN 0.207 nan 8.230 nan 0.000 0.432 477 Y N 0.000 120.292 120.300 -0.013 0.000 2.660 477 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 477 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 477 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758