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 2orp_1_A DATA FIRST_RESID 114 DATA SEQUENCE MNPKSLTRGP RDKPTPLEEL LPHAIEFINQ YYGSFKEAKI EEHLARLEAV DATA SEQUENCE TKEIETTGTY QLTLDELIFA TKMAWRNAPR CIGRIQWSNL QVFDARNCST DATA SEQUENCE AQEMFQHICR HILYATNNGN IRSAITVFPQ RSDGKHDFRL WNSQLIRYAG DATA SEQUENCE YQMPDGTIRG DAATLEFTQL CIDLGWKPRY GRFDVLPLVL QADGQDPEVF DATA SEQUENCE EIPPDLVLEV TMEXXXXXXX XXLGLKWYAL PAVANMLLEV GGLEFPACPF DATA SEQUENCE NGWYMGTEIG VXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXVLHSFQKQ NVTIMDHHTA SESFMKHMQN EYXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXVLSPFY YYQIEPWKTH IWQNEH 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 114 M HA 0.000 nan 4.480 nan 0.000 0.227 114 M C 0.000 176.304 176.300 0.007 0.000 1.140 114 M CA 0.000 55.304 55.300 0.007 0.000 0.988 114 M CB 0.000 32.605 32.600 0.009 0.000 1.302 115 N N -0.496 118.208 118.700 0.006 0.000 2.646 115 N HA 0.453 5.193 4.740 0.000 0.000 0.303 115 N C -2.776 172.737 175.510 0.006 0.000 1.921 115 N CA -1.053 52.001 53.050 0.006 0.000 0.872 115 N CB 0.068 38.558 38.487 0.004 0.000 1.327 115 N HN 0.291 nan 8.380 nan 0.000 0.492 116 P HA 0.043 nan 4.420 nan 0.000 0.269 116 P C -0.383 176.925 177.300 0.013 0.000 1.217 116 P CA -0.091 63.016 63.100 0.012 0.000 0.783 116 P CB 0.666 32.380 31.700 0.022 0.000 0.898 117 K N -0.548 119.858 120.400 0.009 0.000 2.090 117 K HA 0.493 4.813 4.320 0.000 0.000 0.249 117 K C 0.038 176.675 176.600 0.061 0.000 0.995 117 K CA -0.801 55.498 56.287 0.021 0.000 0.914 117 K CB 0.945 33.439 32.500 -0.011 0.000 1.057 117 K HN 0.262 nan 8.250 nan 0.000 0.462 118 S N 1.168 116.919 115.700 0.086 0.000 2.549 118 S HA 0.093 4.563 4.470 0.000 0.000 0.283 118 S C 0.762 175.508 174.600 0.244 0.000 1.320 118 S CA -0.732 57.544 58.200 0.128 0.000 1.058 118 S CB -0.081 63.176 63.200 0.096 0.000 0.882 118 S HN 0.610 nan 8.310 nan 0.000 0.498 119 L N 4.021 125.412 121.223 0.280 0.000 2.591 119 L HA 0.158 4.499 4.340 0.000 0.000 0.228 119 L C 0.588 177.794 176.870 0.560 0.000 1.133 119 L CA 0.130 55.237 54.840 0.445 0.000 0.880 119 L CB -0.196 42.118 42.059 0.425 0.000 1.033 119 L HN 0.548 nan 8.230 nan 0.000 0.450 120 T N 0.026 114.809 114.554 0.381 0.000 2.797 120 T HA 0.444 4.794 4.350 0.000 0.000 0.279 120 T C -0.392 174.369 174.700 0.101 0.000 0.991 120 T CA -0.460 61.803 62.100 0.271 0.000 0.979 120 T CB 2.092 71.046 68.868 0.144 0.000 0.943 120 T HN -0.053 nan 8.240 nan 0.000 0.444 121 R N 1.866 122.366 120.500 0.001 0.000 2.360 121 R HA 0.638 4.979 4.340 0.000 0.000 0.318 121 R C 0.299 176.534 176.300 -0.107 0.000 0.950 121 R CA -0.383 55.590 56.100 -0.212 0.000 0.837 121 R CB 0.556 30.558 30.300 -0.496 0.000 1.165 121 R HN 0.798 nan 8.270 nan 0.000 0.458 122 G N 3.508 112.247 108.800 -0.101 0.000 2.543 122 G HA2 0.454 4.414 3.960 0.000 0.000 0.290 122 G HA3 0.454 4.414 3.960 0.000 0.000 0.290 122 G C -2.107 172.747 174.900 -0.077 0.000 1.310 122 G CA -1.133 43.921 45.100 -0.077 0.000 1.025 122 G HN 0.607 nan 8.290 nan 0.000 0.502 123 P HA 0.340 nan 4.420 nan 0.000 0.274 123 P C -0.636 176.634 177.300 -0.050 0.000 1.246 123 P CA -0.280 62.785 63.100 -0.058 0.000 0.795 123 P CB 1.258 32.922 31.700 -0.059 0.000 1.006 124 R N -0.046 120.430 120.500 -0.040 0.000 2.892 124 R HA 0.333 4.674 4.340 0.000 0.000 0.265 124 R C 0.088 176.374 176.300 -0.022 0.000 1.025 124 R CA -0.577 55.504 56.100 -0.032 0.000 0.982 124 R CB 0.980 31.262 30.300 -0.030 0.000 1.185 124 R HN 0.337 nan 8.270 nan 0.000 0.484 125 D N 0.016 120.405 120.400 -0.017 0.000 2.479 125 D HA 0.053 4.693 4.640 0.000 0.000 0.216 125 D C -0.690 175.611 176.300 0.001 0.000 1.110 125 D CA 0.574 54.567 54.000 -0.012 0.000 0.841 125 D CB 0.731 41.522 40.800 -0.015 0.000 1.040 125 D HN 0.374 nan 8.370 nan 0.000 0.505 126 K N -0.077 120.325 120.400 0.002 0.000 2.508 126 K HA 0.573 4.893 4.320 0.000 0.000 0.260 126 K C -3.111 173.495 176.600 0.009 0.000 0.949 126 K CA -1.858 54.435 56.287 0.010 0.000 0.834 126 K CB 1.658 34.163 32.500 0.008 0.000 1.365 126 K HN -0.337 nan 8.250 nan 0.000 0.437 127 P HA -0.007 nan 4.420 nan 0.000 0.266 127 P C -0.616 176.690 177.300 0.009 0.000 1.193 127 P CA 0.120 63.226 63.100 0.010 0.000 0.770 127 P CB 0.243 31.952 31.700 0.016 0.000 0.836 128 T N 5.005 119.563 114.554 0.006 0.000 2.908 128 T HA 0.131 4.482 4.350 0.000 0.000 0.301 128 T C -1.936 172.783 174.700 0.031 0.000 1.019 128 T CA -0.555 61.554 62.100 0.015 0.000 1.152 128 T CB -0.606 68.272 68.868 0.018 0.000 0.966 128 T HN 0.378 nan 8.240 nan 0.000 0.540 129 P HA 0.106 nan 4.420 nan 0.000 0.268 129 P C 0.971 178.297 177.300 0.044 0.000 1.204 129 P CA -0.178 62.942 63.100 0.033 0.000 0.768 129 P CB 0.622 32.338 31.700 0.027 0.000 0.842 130 L N 2.118 123.364 121.223 0.038 0.000 2.127 130 L HA -0.201 4.139 4.340 0.000 0.000 0.211 130 L C 2.356 179.246 176.870 0.033 0.000 1.089 130 L CA 1.538 56.402 54.840 0.040 0.000 0.757 130 L CB -0.953 41.123 42.059 0.029 0.000 0.899 130 L HN 0.444 nan 8.230 nan 0.000 0.434 131 E N 0.598 120.812 120.200 0.024 0.000 2.268 131 E HA -0.270 4.080 4.350 0.000 0.000 0.195 131 E C 1.707 178.315 176.600 0.014 0.000 0.995 131 E CA 1.269 57.677 56.400 0.012 0.000 0.836 131 E CB -0.187 29.517 29.700 0.008 0.000 0.763 131 E HN 0.677 nan 8.360 nan 0.000 0.491 132 E N 0.309 120.536 120.200 0.045 0.000 2.166 132 E HA -0.041 4.309 4.350 0.000 0.000 0.192 132 E C 2.076 178.773 176.600 0.162 0.000 0.967 132 E CA -0.064 56.386 56.400 0.084 0.000 0.840 132 E CB 0.115 29.882 29.700 0.113 0.000 0.795 132 E HN 0.139 nan 8.360 nan 0.000 0.470 133 L N 1.173 122.482 121.223 0.144 0.000 2.027 133 L HA -0.099 4.241 4.340 0.000 0.000 0.206 133 L C 2.203 179.159 176.870 0.143 0.000 1.074 133 L CA 1.330 56.280 54.840 0.183 0.000 0.745 133 L CB -0.699 41.449 42.059 0.147 0.000 0.898 133 L HN 0.272 nan 8.230 nan 0.000 0.433 134 L N 0.214 121.471 121.223 0.057 0.000 2.012 134 L HA -0.082 4.258 4.340 0.000 0.000 0.210 134 L C -0.505 176.361 176.870 -0.007 0.000 1.073 134 L CA 2.057 56.898 54.840 0.002 0.000 0.748 134 L CB -1.829 40.221 42.059 -0.015 0.000 0.891 134 L HN 0.189 nan 8.230 nan 0.000 0.431 135 P HA -0.152 nan 4.420 nan 0.000 0.216 135 P C 1.302 178.565 177.300 -0.062 0.000 1.150 135 P CA 1.539 64.584 63.100 -0.092 0.000 0.837 135 P CB -0.233 31.355 31.700 -0.187 0.000 0.786 136 H N -0.719 118.394 119.070 0.071 0.000 2.389 136 H HA 0.071 4.627 4.556 0.000 0.000 0.299 136 H C 1.961 177.389 175.328 0.167 0.000 1.081 136 H CA 1.554 57.668 56.048 0.111 0.000 1.345 136 H CB -0.767 29.058 29.762 0.104 0.000 1.393 136 H HN 0.060 nan 8.280 nan 0.000 0.520 137 A N 1.235 124.203 122.820 0.246 0.000 1.873 137 A HA -0.102 4.219 4.320 0.000 0.000 0.215 137 A C 2.658 180.331 177.584 0.148 0.000 1.186 137 A CA 1.110 53.248 52.037 0.169 0.000 0.616 137 A CB -0.806 18.040 19.000 -0.257 0.000 0.823 137 A HN 0.267 nan 8.150 nan 0.000 0.442 138 I N -0.553 120.059 120.570 0.070 0.000 2.208 138 I HA -0.266 3.905 4.170 0.000 0.000 0.245 138 I C 2.590 178.784 176.117 0.129 0.000 1.097 138 I CA 1.883 63.229 61.300 0.076 0.000 1.363 138 I CB -0.268 37.753 38.000 0.034 0.000 1.051 138 I HN 0.368 nan 8.210 nan 0.000 0.413 139 E N 0.995 121.284 120.200 0.148 0.000 2.106 139 E HA -0.245 4.106 4.350 0.000 0.000 0.192 139 E C 1.937 178.666 176.600 0.215 0.000 0.984 139 E CA 1.332 57.829 56.400 0.161 0.000 0.806 139 E CB -0.368 29.427 29.700 0.158 0.000 0.750 139 E HN 0.435 nan 8.360 nan 0.000 0.458 140 F N 0.647 120.690 119.950 0.155 0.000 2.146 140 F HA -0.091 4.436 4.527 0.000 0.000 0.298 140 F C 1.804 177.707 175.800 0.171 0.000 1.096 140 F CA 1.034 59.141 58.000 0.178 0.000 1.275 140 F CB -0.273 38.851 39.000 0.207 0.000 1.008 140 F HN 0.002 nan 8.300 nan 0.000 0.480 141 I N 1.179 121.695 120.570 -0.090 0.000 2.264 141 I HA -0.346 3.825 4.170 0.000 0.000 0.248 141 I C 2.393 178.439 176.117 -0.119 0.000 1.111 141 I CA 1.566 62.787 61.300 -0.132 0.000 1.382 141 I CB -1.685 36.379 38.000 0.106 0.000 1.060 141 I HN 0.430 nan 8.210 nan 0.000 0.418 142 N N 0.905 119.591 118.700 -0.023 0.000 2.142 142 N HA -0.248 4.492 4.740 0.000 0.000 0.186 142 N C 1.928 177.379 175.510 -0.099 0.000 1.023 142 N CA 1.234 54.269 53.050 -0.024 0.000 0.852 142 N CB 0.074 38.638 38.487 0.129 0.000 0.998 142 N HN 0.484 nan 8.380 nan 0.000 0.424 143 Q N -0.515 119.239 119.800 -0.077 0.000 2.050 143 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 143 Q C 2.009 177.847 176.000 -0.270 0.000 0.980 143 Q CA 1.477 57.251 55.803 -0.048 0.000 0.840 143 Q CB -0.271 28.552 28.738 0.141 0.000 0.898 143 Q HN 0.486 nan 8.270 nan 0.000 0.424 144 Y N -0.158 119.716 120.300 -0.709 0.000 2.114 144 Y HA -0.285 4.266 4.550 0.000 0.000 0.284 144 Y C 1.557 176.896 175.900 -0.935 0.000 1.143 144 Y CA 1.985 59.352 58.100 -1.221 0.000 1.135 144 Y CB -0.555 37.162 38.460 -1.238 0.000 0.980 144 Y HN 0.195 nan 8.280 nan 0.000 0.499 145 Y N -0.154 119.806 120.300 -0.567 0.000 2.439 145 Y HA 0.025 4.575 4.550 0.000 0.000 0.292 145 Y C 2.590 178.324 175.900 -0.277 0.000 1.130 145 Y CA 1.084 58.953 58.100 -0.384 0.000 1.254 145 Y CB -0.760 37.395 38.460 -0.507 0.000 1.000 145 Y HN 0.236 nan 8.280 nan 0.000 0.554 146 G N -1.081 107.597 108.800 -0.204 0.000 2.509 146 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 146 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 146 G C 1.694 176.464 174.900 -0.218 0.000 1.124 146 G CA 0.991 46.017 45.100 -0.123 0.000 0.776 146 G HN 0.451 nan 8.290 nan 0.000 0.547 147 S N -0.391 115.013 115.700 -0.494 0.000 2.607 147 S HA 0.160 4.630 4.470 0.000 0.000 0.224 147 S C 1.472 175.674 174.600 -0.664 0.000 0.969 147 S CA 0.188 58.047 58.200 -0.568 0.000 0.927 147 S CB -0.366 62.362 63.200 -0.788 0.000 0.772 147 S HN 0.187 nan 8.310 nan 0.000 0.533 148 F N 1.051 120.862 119.950 -0.232 0.000 2.720 148 F HA 0.462 4.990 4.527 0.000 0.000 0.301 148 F C 1.495 177.244 175.800 -0.086 0.000 1.103 148 F CA -0.414 57.492 58.000 -0.157 0.000 1.291 148 F CB -0.161 38.741 39.000 -0.163 0.000 1.086 148 F HN 0.191 nan 8.300 nan 0.000 0.592 149 K N 0.671 121.107 120.400 0.060 0.000 11.112 149 K HA -0.413 3.907 4.320 0.000 0.000 0.520 149 K C 1.121 177.759 176.600 0.063 0.000 0.409 149 K CA 2.462 58.773 56.287 0.040 0.000 1.888 149 K CB -1.357 31.152 32.500 0.016 0.000 0.791 149 K HN 0.300 nan 8.250 nan 0.000 1.246 150 E N 0.551 120.785 120.200 0.057 0.000 2.460 150 E HA 0.428 4.778 4.350 0.000 0.000 0.200 150 E C 0.211 176.835 176.600 0.040 0.000 1.011 150 E CA 0.296 56.721 56.400 0.041 0.000 0.912 150 E CB 0.820 30.533 29.700 0.021 0.000 0.953 150 E HN 0.502 nan 8.360 nan 0.000 0.494 151 A N 1.521 124.375 122.820 0.057 0.000 2.282 151 A HA 0.589 4.909 4.320 0.000 0.000 0.319 151 A C -0.123 177.474 177.584 0.021 0.000 1.121 151 A CA -0.372 51.674 52.037 0.016 0.000 0.836 151 A CB 0.353 19.341 19.000 -0.020 0.000 1.146 151 A HN 0.179 nan 8.150 nan 0.000 0.494 152 K N 0.243 120.626 120.400 -0.027 0.000 3.251 152 K HA -0.132 4.188 4.320 0.000 0.000 0.282 152 K C 0.622 177.219 176.600 -0.005 0.000 1.201 152 K CA 0.559 56.829 56.287 -0.028 0.000 0.827 152 K CB -1.612 30.868 32.500 -0.033 0.000 1.286 152 K HN 0.591 nan 8.250 nan 0.000 0.503 153 I N 1.070 121.637 120.570 -0.005 0.000 2.208 153 I HA -0.246 3.924 4.170 0.000 0.000 0.245 153 I C 2.185 178.252 176.117 -0.084 0.000 1.097 153 I CA 1.789 63.075 61.300 -0.023 0.000 1.363 153 I CB -0.679 37.302 38.000 -0.032 0.000 1.051 153 I HN 0.348 nan 8.210 nan 0.000 0.413 154 E N 0.459 120.613 120.200 -0.078 0.000 2.152 154 E HA -0.174 4.176 4.350 0.000 0.000 0.192 154 E C 1.991 178.525 176.600 -0.111 0.000 0.983 154 E CA 0.780 57.127 56.400 -0.088 0.000 0.818 154 E CB -0.052 29.611 29.700 -0.062 0.000 0.758 154 E HN 0.580 nan 8.360 nan 0.000 0.467 155 E N 0.193 120.321 120.200 -0.121 0.000 2.107 155 E HA -0.175 4.175 4.350 0.000 0.000 0.191 155 E C 2.010 178.370 176.600 -0.400 0.000 0.982 155 E CA 0.641 56.954 56.400 -0.145 0.000 0.809 155 E CB -0.189 29.492 29.700 -0.032 0.000 0.756 155 E HN 0.435 nan 8.360 nan 0.000 0.459 156 H N 1.113 119.705 119.070 -0.798 0.000 2.290 156 H HA -0.124 4.433 4.556 0.000 0.000 0.298 156 H C 2.252 177.274 175.328 -0.511 0.000 1.087 156 H CA 1.192 56.562 56.048 -1.129 0.000 1.291 156 H CB 0.066 29.445 29.762 -0.639 0.000 1.369 156 H HN 0.063 nan 8.280 nan 0.000 0.492 157 L N 0.165 121.239 121.223 -0.248 0.000 2.046 157 L HA -0.146 4.194 4.340 0.000 0.000 0.208 157 L C 3.035 179.831 176.870 -0.123 0.000 1.077 157 L CA 0.823 55.533 54.840 -0.217 0.000 0.747 157 L CB -0.509 41.433 42.059 -0.194 0.000 0.896 157 L HN 0.426 nan 8.230 nan 0.000 0.432 158 A N 0.122 122.877 122.820 -0.108 0.000 1.902 158 A HA -0.253 4.067 4.320 0.000 0.000 0.217 158 A C 2.333 179.902 177.584 -0.026 0.000 1.181 158 A CA 1.817 53.820 52.037 -0.058 0.000 0.623 158 A CB -0.453 18.520 19.000 -0.044 0.000 0.818 158 A HN 0.280 nan 8.150 nan 0.000 0.443 159 R N 0.020 120.504 120.500 -0.026 0.000 2.092 159 R HA 0.040 4.380 4.340 0.000 0.000 0.231 159 R C 1.853 178.181 176.300 0.047 0.000 1.119 159 R CA 1.384 57.518 56.100 0.056 0.000 0.970 159 R CB -0.834 29.564 30.300 0.163 0.000 0.864 159 R HN 0.517 nan 8.270 nan 0.000 0.440 160 L N 0.194 121.432 121.223 0.025 0.000 2.042 160 L HA -0.181 4.159 4.340 0.000 0.000 0.210 160 L C 2.291 179.150 176.870 -0.019 0.000 1.076 160 L CA 1.803 56.649 54.840 0.011 0.000 0.749 160 L CB -0.434 41.618 42.059 -0.012 0.000 0.893 160 L HN 0.344 nan 8.230 nan 0.000 0.432 161 E N -0.173 120.012 120.200 -0.025 0.000 2.072 161 E HA -0.190 4.160 4.350 0.000 0.000 0.191 161 E C 2.294 178.889 176.600 -0.010 0.000 0.985 161 E CA 1.064 57.450 56.400 -0.023 0.000 0.801 161 E CB -0.112 29.572 29.700 -0.027 0.000 0.750 161 E HN 0.498 nan 8.360 nan 0.000 0.452 162 A N 1.090 123.913 122.820 0.005 0.000 1.877 162 A HA -0.144 4.176 4.320 0.000 0.000 0.216 162 A C 2.514 180.111 177.584 0.023 0.000 1.186 162 A CA 1.187 53.237 52.037 0.023 0.000 0.620 162 A CB -0.725 18.301 19.000 0.043 0.000 0.822 162 A HN 0.109 nan 8.150 nan 0.000 0.443 163 V N -0.205 119.712 119.914 0.005 0.000 2.343 163 V HA -0.223 3.897 4.120 0.000 0.000 0.247 163 V C 2.752 178.794 176.094 -0.086 0.000 1.051 163 V CA 2.478 64.746 62.300 -0.055 0.000 1.036 163 V CB -1.125 30.598 31.823 -0.168 0.000 0.654 163 V HN 0.627 nan 8.190 nan 0.000 0.451 164 T N -0.727 113.788 114.554 -0.065 0.000 2.777 164 T HA -0.214 4.136 4.350 0.000 0.000 0.266 164 T C 1.953 176.640 174.700 -0.021 0.000 1.040 164 T CA 1.703 63.771 62.100 -0.053 0.000 1.141 164 T CB -0.146 68.697 68.868 -0.042 0.000 0.868 164 T HN 0.422 nan 8.240 nan 0.000 0.444 165 K N 0.885 121.281 120.400 -0.007 0.000 2.155 165 K HA -0.036 4.284 4.320 0.000 0.000 0.203 165 K C 2.308 178.921 176.600 0.021 0.000 1.052 165 K CA 1.003 57.294 56.287 0.006 0.000 0.948 165 K CB 0.036 32.540 32.500 0.007 0.000 0.728 165 K HN 0.376 nan 8.250 nan 0.000 0.448 166 E N 0.595 120.816 120.200 0.034 0.000 2.072 166 E HA -0.167 4.183 4.350 0.000 0.000 0.191 166 E C 1.854 178.497 176.600 0.072 0.000 0.985 166 E CA 1.116 57.554 56.400 0.063 0.000 0.801 166 E CB -0.004 29.758 29.700 0.102 0.000 0.750 166 E HN 0.332 nan 8.360 nan 0.000 0.452 167 I N 0.967 121.574 120.570 0.063 0.000 2.226 167 I HA -0.238 3.932 4.170 0.000 0.000 0.245 167 I C 2.202 178.345 176.117 0.044 0.000 1.100 167 I CA 1.228 62.570 61.300 0.069 0.000 1.374 167 I CB -0.215 37.806 38.000 0.035 0.000 1.057 167 I HN 0.156 nan 8.210 nan 0.000 0.413 168 E N 0.130 120.346 120.200 0.025 0.000 2.150 168 E HA -0.186 4.165 4.350 0.000 0.000 0.193 168 E C 2.151 178.764 176.600 0.022 0.000 0.985 168 E CA 1.891 58.302 56.400 0.019 0.000 0.814 168 E CB -0.021 29.684 29.700 0.009 0.000 0.752 168 E HN 0.611 nan 8.360 nan 0.000 0.466 169 T N -2.192 112.378 114.554 0.026 0.000 3.009 169 T HA -0.043 4.307 4.350 0.000 0.000 0.258 169 T C 2.071 176.787 174.700 0.027 0.000 1.063 169 T CA 1.227 63.341 62.100 0.024 0.000 1.139 169 T CB -0.034 68.849 68.868 0.024 0.000 0.890 169 T HN 0.164 nan 8.240 nan 0.000 0.471 170 T N -2.900 111.676 114.554 0.037 0.000 2.985 170 T HA 0.522 4.872 4.350 0.000 0.000 0.254 170 T C 1.911 176.633 174.700 0.037 0.000 1.021 170 T CA 0.742 62.864 62.100 0.035 0.000 0.957 170 T CB 0.014 68.907 68.868 0.042 0.000 1.047 170 T HN 0.913 nan 8.240 nan 0.000 0.511 171 G N 0.241 109.068 108.800 0.045 0.000 2.199 171 G HA2 -0.197 3.763 3.960 0.000 0.000 0.254 171 G HA3 -0.197 3.763 3.960 0.000 0.000 0.254 171 G C 0.216 175.156 174.900 0.068 0.000 0.982 171 G CA 0.567 45.695 45.100 0.047 0.000 0.632 171 G HN 1.019 nan 8.290 nan 0.000 0.529 172 T N -1.375 113.234 114.554 0.092 0.000 2.648 172 T HA 0.680 5.030 4.350 0.000 0.000 0.304 172 T C -1.603 173.241 174.700 0.240 0.000 1.312 172 T CA 0.400 62.584 62.100 0.139 0.000 1.023 172 T CB 1.330 70.217 68.868 0.032 0.000 1.612 172 T HN 1.552 nan 8.240 nan 0.000 0.487 173 Y N -0.371 119.935 120.300 0.011 0.000 2.625 173 Y HA 0.816 5.366 4.550 0.000 0.000 0.338 173 Y C -1.266 174.652 175.900 0.030 0.000 1.123 173 Y CA -1.228 56.890 58.100 0.029 0.000 1.046 173 Y CB 0.925 39.417 38.460 0.053 0.000 1.299 173 Y HN 0.383 nan 8.280 nan 0.000 0.464 174 Q N 2.345 122.168 119.800 0.038 0.000 2.282 174 Q HA 0.499 4.840 4.340 0.000 0.000 0.260 174 Q C -0.819 175.204 176.000 0.037 0.000 0.964 174 Q CA -0.780 54.997 55.803 -0.043 0.000 0.880 174 Q CB 2.811 31.561 28.738 0.020 0.000 1.286 174 Q HN 0.844 nan 8.270 nan 0.000 0.445 175 L N 1.515 122.732 121.223 -0.010 0.000 2.417 175 L HA 0.259 4.599 4.340 0.000 0.000 0.268 175 L C 1.167 178.069 176.870 0.054 0.000 1.158 175 L CA -0.450 54.437 54.840 0.077 0.000 0.819 175 L CB 0.412 42.503 42.059 0.053 0.000 1.112 175 L HN 0.678 nan 8.230 nan 0.000 0.458 176 T N -1.256 113.323 114.554 0.042 0.000 2.813 176 T HA 0.099 4.450 4.350 0.000 0.000 0.297 176 T C 1.229 175.924 174.700 -0.008 0.000 1.036 176 T CA -0.599 61.509 62.100 0.013 0.000 1.044 176 T CB 0.940 69.808 68.868 0.000 0.000 0.993 176 T HN 0.549 nan 8.240 nan 0.000 0.535 177 L N 0.122 121.343 121.223 -0.004 0.000 2.046 177 L HA -0.108 4.232 4.340 0.000 0.000 0.208 177 L C 2.162 179.034 176.870 0.003 0.000 1.077 177 L CA 1.858 56.690 54.840 -0.015 0.000 0.747 177 L CB -0.527 41.524 42.059 -0.014 0.000 0.896 177 L HN 0.732 nan 8.230 nan 0.000 0.432 178 D N -0.251 120.166 120.400 0.029 0.000 2.144 178 D HA -0.186 4.454 4.640 0.000 0.000 0.200 178 D C 2.058 178.405 176.300 0.078 0.000 0.978 178 D CA 1.051 55.109 54.000 0.098 0.000 0.833 178 D CB 0.060 40.966 40.800 0.178 0.000 0.961 178 D HN 0.428 nan 8.370 nan 0.000 0.470 179 E N -0.056 120.059 120.200 -0.141 0.000 2.072 179 E HA -0.131 4.220 4.350 0.000 0.000 0.191 179 E C 2.002 178.690 176.600 0.147 0.000 0.985 179 E CA 0.227 56.511 56.400 -0.195 0.000 0.801 179 E CB -0.019 29.547 29.700 -0.224 0.000 0.750 179 E HN 0.087 nan 8.360 nan 0.000 0.452 180 L N 1.161 122.404 121.223 0.034 0.000 2.017 180 L HA -0.164 4.176 4.340 0.000 0.000 0.208 180 L C 1.982 178.841 176.870 -0.018 0.000 1.073 180 L CA 1.578 56.388 54.840 -0.050 0.000 0.745 180 L CB -0.284 41.695 42.059 -0.133 0.000 0.894 180 L HN 0.122 nan 8.230 nan 0.000 0.432 181 I N -1.353 119.240 120.570 0.037 0.000 2.179 181 I HA -0.324 3.847 4.170 0.000 0.000 0.242 181 I C 2.378 178.584 176.117 0.148 0.000 1.088 181 I CA 1.681 63.016 61.300 0.059 0.000 1.357 181 I CB -0.485 37.559 38.000 0.073 0.000 1.051 181 I HN 0.310 nan 8.210 nan 0.000 0.409 182 F N 1.872 121.885 119.950 0.105 0.000 2.126 182 F HA -0.288 4.239 4.527 0.000 0.000 0.299 182 F C 2.434 178.297 175.800 0.104 0.000 1.096 182 F CA 1.544 59.632 58.000 0.146 0.000 1.255 182 F CB -0.313 38.847 39.000 0.267 0.000 0.997 182 F HN 0.015 nan 8.300 nan 0.000 0.479 183 A N -0.083 122.827 122.820 0.151 0.000 1.902 183 A HA -0.197 4.123 4.320 0.000 0.000 0.217 183 A C 2.273 179.729 177.584 -0.214 0.000 1.181 183 A CA 2.468 54.469 52.037 -0.059 0.000 0.623 183 A CB -1.642 17.282 19.000 -0.128 0.000 0.818 183 A HN 0.544 nan 8.150 nan 0.000 0.443 184 T N -1.702 112.768 114.554 -0.141 0.000 2.788 184 T HA -0.129 4.221 4.350 0.000 0.000 0.268 184 T C 1.790 176.493 174.700 0.006 0.000 1.044 184 T CA 1.643 63.694 62.100 -0.081 0.000 1.139 184 T CB -0.298 68.549 68.868 -0.034 0.000 0.867 184 T HN 0.534 nan 8.240 nan 0.000 0.454 185 K N 0.149 120.546 120.400 -0.004 0.000 2.103 185 K HA 0.148 4.468 4.320 0.000 0.000 0.204 185 K C 2.453 178.916 176.600 -0.229 0.000 1.052 185 K CA 0.999 57.341 56.287 0.092 0.000 0.945 185 K CB -0.164 32.462 32.500 0.210 0.000 0.722 185 K HN 0.250 nan 8.250 nan 0.000 0.443 186 M N 0.374 119.673 119.600 -0.501 0.000 2.200 186 M HA -0.018 4.462 4.480 0.000 0.000 0.265 186 M C 2.387 178.462 176.300 -0.375 0.000 1.066 186 M CA 1.175 56.108 55.300 -0.611 0.000 1.127 186 M CB -0.914 31.238 32.600 -0.746 0.000 1.379 186 M HN 0.128 nan 8.290 nan 0.000 0.420 187 A N -0.574 122.035 122.820 -0.353 0.000 1.933 187 A HA -0.206 4.115 4.320 0.000 0.000 0.218 187 A C 2.013 179.484 177.584 -0.189 0.000 1.175 187 A CA 1.355 53.115 52.037 -0.461 0.000 0.628 187 A CB -1.067 17.285 19.000 -1.081 0.000 0.814 187 A HN 0.659 nan 8.150 nan 0.000 0.444 188 W N 0.959 122.151 121.300 -0.179 0.000 2.379 188 W HA -0.128 4.533 4.660 0.000 0.000 0.307 188 W C 2.320 178.739 176.519 -0.166 0.000 1.200 188 W CA 1.492 58.785 57.345 -0.088 0.000 1.297 188 W CB -0.749 28.667 29.460 -0.074 0.000 1.140 188 W HN 0.370 nan 8.180 nan 0.000 0.507 189 R N 0.397 120.783 120.500 -0.191 0.000 2.139 189 R HA -0.194 4.146 4.340 0.000 0.000 0.243 189 R C 1.517 177.694 176.300 -0.205 0.000 1.145 189 R CA 1.877 57.744 56.100 -0.388 0.000 0.976 189 R CB -0.529 29.320 30.300 -0.752 0.000 0.866 189 R HN 0.047 nan 8.270 nan 0.000 0.449 190 N N 0.104 118.720 118.700 -0.140 0.000 2.398 190 N HA 0.047 4.787 4.740 0.000 0.000 0.188 190 N C -0.656 174.862 175.510 0.013 0.000 1.122 190 N CA 0.618 53.651 53.050 -0.029 0.000 0.866 190 N CB 0.682 39.200 38.487 0.053 0.000 0.970 190 N HN 0.187 nan 8.380 nan 0.000 0.462 191 A N 1.719 124.511 122.820 -0.047 0.000 2.410 191 A HA 0.295 4.615 4.320 0.000 0.000 0.292 191 A C -1.202 176.388 177.584 0.011 0.000 1.232 191 A CA -1.008 50.985 52.037 -0.073 0.000 0.893 191 A CB 0.450 19.438 19.000 -0.019 0.000 1.131 191 A HN -0.001 nan 8.150 nan 0.000 0.530 192 P HA -0.139 nan 4.420 nan 0.000 0.215 192 P C 1.185 178.516 177.300 0.051 0.000 1.153 192 P CA 1.345 64.486 63.100 0.068 0.000 0.853 192 P CB 0.171 31.936 31.700 0.108 0.000 0.788 193 R N -2.325 118.210 120.500 0.057 0.000 2.334 193 R HA 0.153 4.493 4.340 0.000 0.000 0.216 193 R C 0.326 176.658 176.300 0.054 0.000 0.905 193 R CA -0.200 55.934 56.100 0.056 0.000 1.064 193 R CB -0.455 29.887 30.300 0.070 0.000 1.046 193 R HN 0.164 nan 8.270 nan 0.000 0.508 194 C N 1.504 120.839 119.300 0.058 0.000 2.540 194 C HA 0.204 4.664 4.460 0.000 0.000 0.377 194 C C 1.955 176.986 174.990 0.068 0.000 1.274 194 C CA -0.563 58.504 59.018 0.082 0.000 1.718 194 C CB -0.966 26.867 27.740 0.156 0.000 2.391 194 C HN 0.488 nan 8.230 nan 0.000 0.565 195 I N 4.580 125.182 120.570 0.053 0.000 2.493 195 I HA -0.025 4.145 4.170 0.000 0.000 0.254 195 I C 2.399 178.533 176.117 0.028 0.000 1.160 195 I CA 1.554 62.873 61.300 0.033 0.000 1.445 195 I CB -0.406 37.615 38.000 0.034 0.000 1.086 195 I HN 0.931 nan 8.210 nan 0.000 0.433 196 G N 1.646 110.488 108.800 0.070 0.000 2.534 196 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 196 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 196 G C 1.665 176.523 174.900 -0.070 0.000 1.128 196 G CA 0.218 45.367 45.100 0.081 0.000 0.784 196 G HN 0.490 nan 8.290 nan 0.000 0.542 197 R N 0.676 121.086 120.500 -0.150 0.000 2.285 197 R HA 0.020 4.360 4.340 0.000 0.000 0.213 197 R C 2.161 178.174 176.300 -0.478 0.000 1.068 197 R CA 1.243 56.946 56.100 -0.662 0.000 1.004 197 R CB -0.721 29.373 30.300 -0.343 0.000 0.873 197 R HN 0.475 nan 8.270 nan 0.000 0.467 198 I N -0.000 120.406 120.570 -0.273 0.000 2.614 198 I HA -0.142 4.028 4.170 0.000 0.000 0.258 198 I C 0.729 176.547 176.117 -0.498 0.000 1.189 198 I CA 0.857 62.048 61.300 -0.181 0.000 1.462 198 I CB -0.386 37.603 38.000 -0.019 0.000 1.092 198 I HN 0.209 nan 8.210 nan 0.000 0.442 199 Q N 0.859 120.276 119.800 -0.639 0.000 2.354 199 Q HA 0.155 4.495 4.340 0.000 0.000 0.372 199 Q C 0.728 176.139 176.000 -0.982 0.000 0.923 199 Q CA -0.511 54.724 55.803 -0.947 0.000 1.123 199 Q CB -0.943 27.623 28.738 -0.287 0.000 1.298 199 Q HN 0.711 nan 8.270 nan 0.000 0.419 200 W N 0.054 120.697 121.300 -1.096 0.000 2.468 200 W HA -0.129 4.531 4.660 0.000 0.000 0.262 200 W C 0.689 177.032 176.519 -0.295 0.000 1.241 200 W CA 0.949 57.602 57.345 -1.153 0.000 1.232 200 W CB -0.803 28.133 29.460 -0.874 0.000 1.124 200 W HN 0.478 nan 8.180 nan 0.000 0.597 201 S N 0.979 116.373 115.700 -0.511 0.000 2.489 201 S HA -0.087 4.383 4.470 0.000 0.000 0.228 201 S C 0.690 175.299 174.600 0.014 0.000 0.995 201 S CA 0.312 58.365 58.200 -0.245 0.000 0.934 201 S CB -0.808 62.057 63.200 -0.559 0.000 0.771 201 S HN 0.079 nan 8.310 nan 0.000 0.522 202 N N 2.194 120.934 118.700 0.066 0.000 3.124 202 N HA 0.394 5.135 4.740 0.000 0.000 0.284 202 N C -1.144 174.551 175.510 0.309 0.000 1.209 202 N CA -0.020 53.131 53.050 0.167 0.000 1.149 202 N CB 0.576 39.173 38.487 0.183 0.000 1.434 202 N HN 0.394 nan 8.380 nan 0.000 0.529 203 L N 1.164 122.538 121.223 0.252 0.000 2.438 203 L HA 0.355 4.695 4.340 0.000 0.000 0.270 203 L C -0.717 176.172 176.870 0.032 0.000 0.972 203 L CA -0.705 54.246 54.840 0.185 0.000 0.831 203 L CB 2.094 44.313 42.059 0.267 0.000 1.273 203 L HN 0.068 nan 8.230 nan 0.000 0.405 204 Q N 2.940 122.709 119.800 -0.052 0.000 2.274 204 Q HA 0.618 4.958 4.340 0.000 0.000 0.256 204 Q C -1.581 174.150 176.000 -0.448 0.000 0.927 204 Q CA -0.229 55.399 55.803 -0.293 0.000 0.939 204 Q CB 1.590 30.068 28.738 -0.433 0.000 1.201 204 Q HN 0.544 nan 8.270 nan 0.000 0.426 205 V N 5.656 125.267 119.914 -0.506 0.000 2.398 205 V HA 0.462 4.582 4.120 0.000 0.000 0.286 205 V C -0.804 174.892 176.094 -0.662 0.000 1.026 205 V CA -0.534 61.506 62.300 -0.434 0.000 0.868 205 V CB 0.793 32.467 31.823 -0.248 0.000 0.982 205 V HN 0.668 nan 8.190 nan 0.000 0.443 206 F N 2.580 122.362 119.950 -0.281 0.000 2.411 206 F HA 0.391 4.918 4.527 0.000 0.000 0.352 206 F C 0.353 175.975 175.800 -0.296 0.000 1.123 206 F CA -0.823 57.014 58.000 -0.273 0.000 1.044 206 F CB 1.265 40.096 39.000 -0.282 0.000 1.135 206 F HN 0.420 nan 8.300 nan 0.000 0.461 207 D N 3.231 123.574 120.400 -0.095 0.000 2.393 207 D HA 0.379 5.019 4.640 0.000 0.000 0.232 207 D C 0.111 176.280 176.300 -0.218 0.000 1.192 207 D CA 0.035 53.936 54.000 -0.165 0.000 0.882 207 D CB 1.195 41.927 40.800 -0.113 0.000 1.038 207 D HN 0.609 nan 8.370 nan 0.000 0.499 208 A N 4.545 127.108 122.820 -0.427 0.000 2.630 208 A HA 0.163 4.484 4.320 0.000 0.000 0.290 208 A C 1.617 179.003 177.584 -0.329 0.000 1.267 208 A CA -0.386 51.277 52.037 -0.625 0.000 0.950 208 A CB -0.014 18.143 19.000 -1.405 0.000 1.144 208 A HN 0.541 nan 8.150 nan 0.000 0.527 209 R N -0.173 120.213 120.500 -0.190 0.000 2.285 209 R HA -0.022 4.318 4.340 0.000 0.000 0.213 209 R C 0.653 176.906 176.300 -0.079 0.000 1.068 209 R CA 1.134 57.173 56.100 -0.101 0.000 1.004 209 R CB -0.160 30.126 30.300 -0.023 0.000 0.873 209 R HN 0.633 nan 8.270 nan 0.000 0.467 210 N N -0.451 118.221 118.700 -0.047 0.000 2.270 210 N HA 0.026 4.766 4.740 0.000 0.000 0.198 210 N C -0.187 175.354 175.510 0.052 0.000 1.117 210 N CA -0.526 52.529 53.050 0.008 0.000 0.845 210 N CB 0.482 38.990 38.487 0.035 0.000 0.980 210 N HN 0.072 nan 8.380 nan 0.000 0.486 211 C N 1.063 120.383 119.300 0.034 0.000 2.657 211 C HA 0.097 4.557 4.460 0.000 0.000 0.420 211 C C 1.912 177.031 174.990 0.215 0.000 1.323 211 C CA 0.227 59.343 59.018 0.164 0.000 1.894 211 C CB -0.019 27.859 27.740 0.231 0.000 2.681 211 C HN 0.517 nan 8.230 nan 0.000 0.613 212 S N 2.215 118.103 115.700 0.312 0.000 2.663 212 S HA 0.207 4.677 4.470 0.000 0.000 0.247 212 S C 0.369 175.155 174.600 0.309 0.000 1.074 212 S CA 0.463 58.876 58.200 0.354 0.000 0.955 212 S CB -0.098 63.225 63.200 0.205 0.000 0.901 212 S HN 0.977 nan 8.310 nan 0.000 0.505 213 T N -1.576 113.128 114.554 0.251 0.000 2.930 213 T HA 0.846 5.197 4.350 0.000 0.000 0.290 213 T C 1.182 175.966 174.700 0.139 0.000 1.052 213 T CA -0.249 61.941 62.100 0.151 0.000 1.017 213 T CB 1.437 70.377 68.868 0.119 0.000 1.137 213 T HN 0.224 nan 8.240 nan 0.000 0.511 214 A N 0.329 123.200 122.820 0.086 0.000 1.930 214 A HA -0.058 4.262 4.320 0.000 0.000 0.217 214 A C 2.339 179.922 177.584 -0.002 0.000 1.175 214 A CA 1.065 53.149 52.037 0.079 0.000 0.627 214 A CB -0.924 18.199 19.000 0.204 0.000 0.815 214 A HN 0.816 nan 8.150 nan 0.000 0.443 215 Q N -0.147 119.721 119.800 0.112 0.000 2.096 215 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 215 Q C 1.850 177.877 176.000 0.045 0.000 0.982 215 Q CA 1.833 57.669 55.803 0.054 0.000 0.850 215 Q CB -0.330 28.497 28.738 0.149 0.000 0.901 215 Q HN 0.816 nan 8.270 nan 0.000 0.422 216 E N 0.124 120.382 120.200 0.097 0.000 2.106 216 E HA -0.110 4.240 4.350 0.000 0.000 0.192 216 E C 2.128 178.860 176.600 0.220 0.000 0.984 216 E CA 0.746 57.225 56.400 0.130 0.000 0.806 216 E CB -0.067 29.750 29.700 0.196 0.000 0.750 216 E HN 0.314 nan 8.360 nan 0.000 0.458 217 M N -0.012 119.710 119.600 0.203 0.000 2.080 217 M HA -0.188 4.292 4.480 0.000 0.000 0.260 217 M C 2.235 178.594 176.300 0.098 0.000 1.068 217 M CA 1.430 56.837 55.300 0.177 0.000 1.109 217 M CB -0.391 32.120 32.600 -0.149 0.000 1.342 217 M HN 0.145 nan 8.290 nan 0.000 0.405 218 F N 1.468 121.235 119.950 -0.305 0.000 2.126 218 F HA -0.273 4.254 4.527 0.000 0.000 0.299 218 F C 2.531 178.221 175.800 -0.182 0.000 1.096 218 F CA 1.677 59.428 58.000 -0.414 0.000 1.255 218 F CB -0.323 38.130 39.000 -0.912 0.000 0.997 218 F HN 0.125 nan 8.300 nan 0.000 0.479 219 Q N -0.413 119.263 119.800 -0.208 0.000 2.119 219 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 219 Q C 2.296 178.122 176.000 -0.289 0.000 0.972 219 Q CA 1.532 57.158 55.803 -0.295 0.000 0.847 219 Q CB -0.915 27.718 28.738 -0.175 0.000 0.903 219 Q HN 0.595 nan 8.270 nan 0.000 0.433 220 H N 0.219 119.233 119.070 -0.093 0.000 2.353 220 H HA -0.013 4.543 4.556 0.001 0.000 0.300 220 H C 2.219 177.461 175.328 -0.144 0.000 1.090 220 H CA 1.042 57.033 56.048 -0.095 0.000 1.327 220 H CB 0.019 29.814 29.762 0.054 0.000 1.383 220 H HN 0.211 nan 8.280 nan 0.000 0.508 221 I N -0.232 120.350 120.570 0.020 0.000 2.353 221 I HA -0.253 3.918 4.170 0.000 0.000 0.248 221 I C 2.666 178.660 176.117 -0.206 0.000 1.119 221 I CA 0.488 61.745 61.300 -0.071 0.000 1.417 221 I CB -0.215 37.739 38.000 -0.077 0.000 1.078 221 I HN 0.199 nan 8.210 nan 0.000 0.421 222 C N 0.483 119.553 119.300 -0.384 0.000 2.413 222 C HA -0.199 4.261 4.460 0.000 0.000 0.276 222 C C 3.001 177.861 174.990 -0.218 0.000 1.248 222 C CA 1.143 59.944 59.018 -0.362 0.000 1.742 222 C CB -1.193 26.238 27.740 -0.514 0.000 2.017 222 C HN 0.471 nan 8.230 nan 0.000 0.481 223 R N -0.178 120.179 120.500 -0.238 0.000 2.081 223 R HA -0.181 4.159 4.340 0.000 0.000 0.235 223 R C 2.197 178.342 176.300 -0.259 0.000 1.131 223 R CA 2.065 58.013 56.100 -0.255 0.000 0.960 223 R CB -0.679 29.405 30.300 -0.360 0.000 0.856 223 R HN 0.779 nan 8.270 nan 0.000 0.436 224 H N -0.046 118.784 119.070 -0.400 0.000 2.290 224 H HA -0.101 4.456 4.556 0.000 0.000 0.298 224 H C 2.143 177.430 175.328 -0.069 0.000 1.087 224 H CA 2.229 58.098 56.048 -0.298 0.000 1.291 224 H CB -0.047 29.591 29.762 -0.206 0.000 1.369 224 H HN 0.200 nan 8.280 nan 0.000 0.492 225 I N 0.029 120.667 120.570 0.113 0.000 2.208 225 I HA -0.251 3.920 4.170 0.000 0.000 0.245 225 I C 2.403 178.559 176.117 0.066 0.000 1.097 225 I CA 0.772 62.108 61.300 0.059 0.000 1.363 225 I CB -0.162 37.808 38.000 -0.051 0.000 1.051 225 I HN 0.333 nan 8.210 nan 0.000 0.413 226 L N 0.267 121.507 121.223 0.029 0.000 1.994 226 L HA -0.271 4.070 4.340 0.000 0.000 0.208 226 L C 2.521 179.435 176.870 0.075 0.000 1.071 226 L CA 1.926 56.784 54.840 0.031 0.000 0.745 226 L CB -0.954 41.107 42.059 0.002 0.000 0.892 226 L HN 0.254 nan 8.230 nan 0.000 0.431 227 Y N 0.137 120.440 120.300 0.005 0.000 2.145 227 Y HA -0.221 4.330 4.550 0.000 0.000 0.286 227 Y C 2.331 178.290 175.900 0.099 0.000 1.145 227 Y CA 2.119 60.259 58.100 0.066 0.000 1.148 227 Y CB -0.586 37.955 38.460 0.134 0.000 0.981 227 Y HN 0.238 nan 8.280 nan 0.000 0.507 228 A N -0.808 122.113 122.820 0.168 0.000 1.930 228 A HA -0.121 4.199 4.320 0.000 0.000 0.217 228 A C 2.189 179.799 177.584 0.042 0.000 1.175 228 A CA 2.053 54.161 52.037 0.118 0.000 0.627 228 A CB -1.218 17.973 19.000 0.318 0.000 0.815 228 A HN 0.525 nan 8.150 nan 0.000 0.443 229 T N -0.461 114.125 114.554 0.052 0.000 2.770 229 T HA -0.085 4.265 4.350 0.000 0.000 0.263 229 T C 1.006 175.707 174.700 0.002 0.000 1.039 229 T CA 0.953 63.081 62.100 0.047 0.000 1.142 229 T CB -0.476 68.419 68.868 0.045 0.000 0.868 229 T HN 0.731 nan 8.240 nan 0.000 0.435 230 N N 1.331 120.007 118.700 -0.041 0.000 2.725 230 N HA -0.267 4.474 4.740 0.000 0.000 0.251 230 N C -0.767 174.725 175.510 -0.030 0.000 1.031 230 N CA 0.289 53.298 53.050 -0.068 0.000 0.720 230 N CB -0.971 37.436 38.487 -0.133 0.000 0.930 230 N HN 0.393 nan 8.380 nan 0.000 0.543 231 N N -1.731 116.963 118.700 -0.010 0.000 2.693 231 N HA -0.247 4.493 4.740 0.000 0.000 0.249 231 N C 1.079 176.587 175.510 -0.003 0.000 1.119 231 N CA 1.687 54.734 53.050 -0.005 0.000 0.717 231 N CB -1.463 37.019 38.487 -0.009 0.000 1.071 231 N HN 0.942 nan 8.380 nan 0.000 0.555 232 G N -0.225 108.581 108.800 0.011 0.000 2.307 232 G HA2 -0.288 3.672 3.960 0.000 0.000 0.210 232 G HA3 -0.288 3.672 3.960 0.000 0.000 0.210 232 G C -0.006 174.908 174.900 0.023 0.000 1.005 232 G CA 0.149 45.263 45.100 0.024 0.000 0.634 232 G HN 0.444 nan 8.290 nan 0.000 0.496 233 N N 2.233 120.930 118.700 -0.006 0.000 2.895 233 N HA 0.287 5.028 4.740 0.000 0.000 0.277 233 N C 0.718 176.217 175.510 -0.018 0.000 1.185 233 N CA -0.363 52.669 53.050 -0.029 0.000 1.106 233 N CB -0.435 38.027 38.487 -0.041 0.000 1.422 233 N HN 0.330 nan 8.380 nan 0.000 0.521 234 I N 2.137 122.728 120.570 0.035 0.000 2.710 234 I HA -0.010 4.161 4.170 0.000 0.000 0.286 234 I C 0.934 177.171 176.117 0.200 0.000 1.181 234 I CA 0.455 61.842 61.300 0.145 0.000 1.430 234 I CB 0.012 38.199 38.000 0.312 0.000 1.367 234 I HN 0.241 nan 8.210 nan 0.000 0.577 235 R N 3.685 124.266 120.500 0.135 0.000 2.562 235 R HA 0.412 4.752 4.340 0.000 0.000 0.298 235 R C -0.388 176.053 176.300 0.235 0.000 0.961 235 R CA -0.663 55.539 56.100 0.170 0.000 0.881 235 R CB 1.887 32.112 30.300 -0.126 0.000 1.159 235 R HN 0.542 nan 8.270 nan 0.000 0.450 236 S N 1.299 117.140 115.700 0.234 0.000 2.549 236 S HA 0.525 4.995 4.470 0.000 0.000 0.279 236 S C -0.393 174.276 174.600 0.116 0.000 1.321 236 S CA -0.350 57.896 58.200 0.077 0.000 1.054 236 S CB 1.334 64.478 63.200 -0.093 0.000 0.899 236 S HN 0.689 nan 8.310 nan 0.000 0.497 237 A N 2.755 125.612 122.820 0.062 0.000 2.606 237 A HA 0.822 5.142 4.320 0.000 0.000 0.293 237 A C -1.258 176.309 177.584 -0.027 0.000 1.082 237 A CA -0.657 51.360 52.037 -0.033 0.000 0.685 237 A CB 1.177 20.145 19.000 -0.053 0.000 1.284 237 A HN 0.806 nan 8.150 nan 0.000 0.408 238 I N 0.570 121.099 120.570 -0.068 0.000 2.619 238 I HA 0.631 4.802 4.170 0.000 0.000 0.292 238 I C -1.044 175.099 176.117 0.044 0.000 1.100 238 I CA -0.161 61.186 61.300 0.078 0.000 1.043 238 I CB 2.376 40.370 38.000 -0.011 0.000 1.239 238 I HN 0.597 nan 8.210 nan 0.000 0.420 239 T N 6.396 121.023 114.554 0.123 0.000 2.770 239 T HA 0.450 4.800 4.350 0.000 0.000 0.283 239 T C -0.678 173.833 174.700 -0.314 0.000 0.988 239 T CA -0.361 61.683 62.100 -0.093 0.000 0.957 239 T CB 1.488 70.293 68.868 -0.105 0.000 0.930 239 T HN 0.270 nan 8.240 nan 0.000 0.443 240 V N 5.123 124.791 119.914 -0.410 0.000 2.347 240 V HA 0.484 4.605 4.120 0.000 0.000 0.280 240 V C -0.432 175.396 176.094 -0.445 0.000 1.021 240 V CA -0.760 61.321 62.300 -0.366 0.000 0.847 240 V CB 0.137 31.716 31.823 -0.408 0.000 0.990 240 V HN 0.718 nan 8.190 nan 0.000 0.444 241 F N 5.252 125.145 119.950 -0.094 0.000 2.364 241 F HA 0.546 5.073 4.527 0.000 0.000 0.316 241 F C -1.865 173.849 175.800 -0.144 0.000 1.133 241 F CA -2.421 55.454 58.000 -0.208 0.000 1.051 241 F CB 0.332 39.210 39.000 -0.204 0.000 1.342 241 F HN 0.285 nan 8.300 nan 0.000 0.507 242 P HA 0.027 nan 4.420 nan 0.000 0.266 242 P C -1.136 176.127 177.300 -0.061 0.000 1.195 242 P CA -0.278 62.710 63.100 -0.186 0.000 0.768 242 P CB 0.228 31.663 31.700 -0.440 0.000 0.838 243 Q N 2.752 122.434 119.800 -0.196 0.000 2.454 243 Q HA 0.123 4.464 4.340 0.000 0.000 0.247 243 Q C 0.125 175.975 176.000 -0.248 0.000 1.028 243 Q CA -0.551 54.901 55.803 -0.584 0.000 0.910 243 Q CB 0.698 28.806 28.738 -1.051 0.000 1.276 243 Q HN 0.327 nan 8.270 nan 0.000 0.489 244 R N 1.115 121.482 120.500 -0.223 0.000 2.585 244 R HA -0.028 4.313 4.340 0.000 0.000 0.275 244 R C 0.214 176.463 176.300 -0.085 0.000 1.018 244 R CA 0.820 56.872 56.100 -0.079 0.000 1.072 244 R CB 0.509 30.762 30.300 -0.079 0.000 0.953 244 R HN 0.951 nan 8.270 nan 0.000 0.419 245 S N 2.429 118.127 115.700 -0.003 0.000 2.696 245 S HA -0.045 4.426 4.470 0.000 0.000 0.172 245 S C 0.894 175.506 174.600 0.020 0.000 0.767 245 S CA 0.295 58.492 58.200 -0.005 0.000 0.856 245 S CB -0.155 63.048 63.200 0.005 0.000 0.782 245 S HN 0.821 nan 8.310 nan 0.000 0.582 246 D N 0.118 120.563 120.400 0.075 0.000 2.360 246 D HA 0.300 4.940 4.640 0.000 0.000 0.210 246 D C 1.395 177.729 176.300 0.057 0.000 1.047 246 D CA 0.773 54.815 54.000 0.071 0.000 0.854 246 D CB -0.164 40.700 40.800 0.106 0.000 0.936 246 D HN 0.881 nan 8.370 nan 0.000 0.514 247 G N 0.792 109.631 108.800 0.064 0.000 2.175 247 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 247 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 247 G C 1.000 175.905 174.900 0.009 0.000 0.982 247 G CA 0.347 45.464 45.100 0.027 0.000 0.641 247 G HN 0.445 nan 8.290 nan 0.000 0.527 248 K N -0.503 119.903 120.400 0.011 0.000 2.358 248 K HA 0.274 4.594 4.320 0.000 0.000 0.197 248 K C 0.690 177.082 176.600 -0.346 0.000 1.025 248 K CA 0.345 56.540 56.287 -0.152 0.000 1.104 248 K CB 0.288 32.668 32.500 -0.201 0.000 0.855 248 K HN 0.529 nan 8.250 nan 0.000 0.531 249 H N 0.277 119.356 119.070 0.015 0.000 2.492 249 H HA 0.173 4.729 4.556 0.000 0.000 0.264 249 H C -1.002 174.346 175.328 0.033 0.000 1.150 249 H CA -0.743 55.311 56.048 0.010 0.000 0.962 249 H CB 0.211 29.999 29.762 0.044 0.000 1.766 249 H HN -0.015 nan 8.280 nan 0.000 0.589 250 D N 0.547 121.000 120.400 0.089 0.000 2.443 250 D HA -0.015 4.625 4.640 0.000 0.000 0.239 250 D C -0.045 176.301 176.300 0.077 0.000 1.136 250 D CA 0.488 54.567 54.000 0.132 0.000 0.879 250 D CB 0.452 41.297 40.800 0.076 0.000 1.195 250 D HN 0.115 nan 8.370 nan 0.000 0.443 251 F N 2.419 122.393 119.950 0.041 0.000 2.394 251 F HA 0.422 4.949 4.527 0.000 0.000 0.340 251 F C 1.012 176.822 175.800 0.017 0.000 1.105 251 F CA -0.230 57.770 58.000 -0.001 0.000 1.124 251 F CB 0.802 39.782 39.000 -0.034 0.000 1.145 251 F HN -0.112 nan 8.300 nan 0.000 0.505 252 R N 2.941 123.529 120.500 0.148 0.000 2.604 252 R HA 0.462 4.803 4.340 0.000 0.000 0.270 252 R C -1.884 174.532 176.300 0.194 0.000 1.052 252 R CA -1.090 55.110 56.100 0.168 0.000 0.902 252 R CB 2.020 32.429 30.300 0.182 0.000 1.233 252 R HN 0.437 nan 8.270 nan 0.000 0.455 253 L N 1.635 122.951 121.223 0.156 0.000 2.276 253 L HA 0.335 4.675 4.340 0.000 0.000 0.286 253 L C 0.761 177.812 176.870 0.301 0.000 1.061 253 L CA -0.044 54.904 54.840 0.179 0.000 0.807 253 L CB 0.541 42.632 42.059 0.054 0.000 1.177 253 L HN 0.584 nan 8.230 nan 0.000 0.429 254 W N 0.648 121.988 121.300 0.067 0.000 2.584 254 W HA 0.056 4.716 4.660 0.001 0.000 0.264 254 W C 0.733 177.275 176.519 0.038 0.000 1.264 254 W CA -0.477 56.989 57.345 0.203 0.000 1.306 254 W CB -0.892 28.812 29.460 0.406 0.000 1.110 254 W HN 0.501 nan 8.180 nan 0.000 0.606 255 N N -0.009 118.694 118.700 0.005 0.000 2.416 255 N HA -0.009 4.731 4.740 0.000 0.000 0.246 255 N C 1.415 176.725 175.510 -0.333 0.000 1.260 255 N CA 0.986 53.729 53.050 -0.512 0.000 0.897 255 N CB 0.667 38.980 38.487 -0.290 0.000 1.110 255 N HN -0.099 nan 8.380 nan 0.000 0.439 256 S N 0.472 115.936 115.700 -0.394 0.000 2.425 256 S HA 0.009 4.479 4.470 0.000 0.000 0.225 256 S C 0.263 174.729 174.600 -0.223 0.000 1.024 256 S CA 0.483 58.553 58.200 -0.218 0.000 0.951 256 S CB 0.074 63.187 63.200 -0.145 0.000 0.796 256 S HN 0.638 nan 8.310 nan 0.000 0.498 257 Q N -0.440 119.202 119.800 -0.264 0.000 2.423 257 Q HA 0.534 4.874 4.340 0.000 0.000 0.278 257 Q C 0.306 176.129 176.000 -0.296 0.000 1.097 257 Q CA -0.566 55.073 55.803 -0.274 0.000 0.809 257 Q CB 2.052 30.647 28.738 -0.240 0.000 1.391 257 Q HN 0.086 nan 8.270 nan 0.000 0.428 258 L N 0.518 121.558 121.223 -0.305 0.000 2.017 258 L HA -0.017 4.323 4.340 0.000 0.000 0.208 258 L C 0.535 177.223 176.870 -0.304 0.000 1.073 258 L CA 1.119 55.794 54.840 -0.275 0.000 0.745 258 L CB 0.094 41.976 42.059 -0.295 0.000 0.894 258 L HN 0.525 nan 8.230 nan 0.000 0.432 259 I N -0.045 120.268 120.570 -0.427 0.000 2.378 259 I HA 0.401 4.571 4.170 0.000 0.000 0.291 259 I C -0.158 175.352 176.117 -1.012 0.000 0.992 259 I CA -0.118 60.791 61.300 -0.651 0.000 1.154 259 I CB 1.467 39.033 38.000 -0.722 0.000 1.315 259 I HN 0.168 nan 8.210 nan 0.000 0.448 260 R N 4.219 124.218 120.500 -0.836 0.000 2.634 260 R HA 0.427 4.767 4.340 0.000 0.000 0.263 260 R C -1.800 174.250 176.300 -0.416 0.000 1.060 260 R CA -0.658 55.002 56.100 -0.733 0.000 0.898 260 R CB 1.833 31.930 30.300 -0.340 0.000 1.253 260 R HN 0.276 nan 8.270 nan 0.000 0.461 261 Y N 0.976 121.216 120.300 -0.099 0.000 2.304 261 Y HA 0.485 5.036 4.550 0.000 0.000 0.327 261 Y C 0.932 176.804 175.900 -0.047 0.000 1.209 261 Y CA -0.072 58.016 58.100 -0.021 0.000 1.299 261 Y CB 1.151 39.646 38.460 0.057 0.000 1.249 261 Y HN 0.697 nan 8.280 nan 0.000 0.519 262 A N 1.242 124.124 122.820 0.103 0.000 2.346 262 A HA 0.609 4.929 4.320 0.000 0.000 0.252 262 A C 0.497 177.905 177.584 -0.294 0.000 1.089 262 A CA 0.261 52.208 52.037 -0.150 0.000 0.797 262 A CB -0.254 18.628 19.000 -0.198 0.000 1.047 262 A HN 0.918 nan 8.150 nan 0.000 0.494 263 G N -0.427 108.118 108.800 -0.424 0.000 2.666 263 G HA2 0.575 4.535 3.960 0.000 0.000 0.303 263 G HA3 0.575 4.535 3.960 0.000 0.000 0.303 263 G C -1.420 173.236 174.900 -0.407 0.000 1.412 263 G CA -0.280 44.629 45.100 -0.318 0.000 0.979 263 G HN 0.507 nan 8.290 nan 0.000 0.507 264 Y N 0.482 120.836 120.300 0.090 0.000 2.341 264 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 264 Y C 0.480 176.439 175.900 0.098 0.000 0.965 264 Y CA -0.950 57.215 58.100 0.108 0.000 1.108 264 Y CB 2.165 40.723 38.460 0.163 0.000 1.180 264 Y HN 0.553 nan 8.280 nan 0.000 0.458 265 Q N 3.824 123.760 119.800 0.227 0.000 2.304 265 Q HA 0.341 4.681 4.340 0.000 0.000 0.260 265 Q C -0.805 175.277 176.000 0.136 0.000 0.965 265 Q CA -0.612 55.279 55.803 0.147 0.000 0.898 265 Q CB 0.648 29.450 28.738 0.107 0.000 1.196 265 Q HN 0.575 nan 8.270 nan 0.000 0.402 266 M N 4.759 124.419 119.600 0.099 0.000 2.359 266 M HA 0.253 4.733 4.480 0.000 0.000 0.322 266 M C -1.783 174.543 176.300 0.043 0.000 1.166 266 M CA -2.637 52.701 55.300 0.064 0.000 1.067 266 M CB 0.229 32.860 32.600 0.052 0.000 1.523 266 M HN 0.479 nan 8.290 nan 0.000 0.467 267 P HA -0.145 nan 4.420 nan 0.000 0.223 267 P C 0.481 177.792 177.300 0.017 0.000 1.144 267 P CA 1.233 64.343 63.100 0.015 0.000 0.783 267 P CB -0.002 31.698 31.700 0.000 0.000 0.771 268 D N -2.367 118.046 120.400 0.020 0.000 2.349 268 D HA 0.087 4.727 4.640 0.000 0.000 0.214 268 D C 1.435 177.750 176.300 0.026 0.000 1.063 268 D CA 0.648 54.659 54.000 0.020 0.000 0.847 268 D CB -0.446 40.364 40.800 0.017 0.000 0.933 268 D HN 0.215 nan 8.370 nan 0.000 0.513 269 G N 0.559 109.379 108.800 0.033 0.000 2.213 269 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 269 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 269 G C 0.537 175.464 174.900 0.044 0.000 0.991 269 G CA 0.374 45.497 45.100 0.038 0.000 0.629 269 G HN 0.749 nan 8.290 nan 0.000 0.517 270 T N -0.040 114.540 114.554 0.044 0.000 2.882 270 T HA 0.706 5.056 4.350 0.000 0.000 0.287 270 T C 0.321 175.059 174.700 0.064 0.000 1.014 270 T CA -0.624 61.505 62.100 0.049 0.000 1.049 270 T CB 1.911 70.803 68.868 0.041 0.000 1.001 270 T HN 0.344 nan 8.240 nan 0.000 0.525 271 I N 1.444 122.055 120.570 0.069 0.000 2.460 271 I HA 0.444 4.614 4.170 0.000 0.000 0.298 271 I C 0.414 176.587 176.117 0.094 0.000 0.989 271 I CA -0.930 60.422 61.300 0.088 0.000 1.173 271 I CB 1.622 39.670 38.000 0.080 0.000 1.338 271 I HN 0.808 nan 8.210 nan 0.000 0.456 272 R N 3.403 123.987 120.500 0.140 0.000 2.229 272 R HA 0.603 4.943 4.340 0.000 0.000 0.332 272 R C 0.246 176.638 176.300 0.153 0.000 0.989 272 R CA 0.402 56.591 56.100 0.148 0.000 0.842 272 R CB 0.711 31.137 30.300 0.210 0.000 1.119 272 R HN 0.951 nan 8.270 nan 0.000 0.456 273 G N 2.904 111.733 108.800 0.049 0.000 2.443 273 G HA2 -0.231 3.730 3.960 0.000 0.000 0.209 273 G HA3 -0.231 3.730 3.960 0.000 0.000 0.209 273 G C -1.364 173.588 174.900 0.087 0.000 1.176 273 G CA -0.142 44.967 45.100 0.016 0.000 1.074 273 G HN 0.621 nan 8.290 nan 0.000 0.577 274 D N 1.809 122.280 120.400 0.118 0.000 2.380 274 D HA 0.606 5.246 4.640 0.000 0.000 0.230 274 D C 1.471 177.840 176.300 0.115 0.000 1.154 274 D CA 0.707 54.816 54.000 0.183 0.000 0.859 274 D CB 0.980 41.916 40.800 0.225 0.000 1.045 274 D HN 0.890 nan 8.370 nan 0.000 0.495 275 A N 3.750 126.642 122.820 0.120 0.000 2.024 275 A HA -0.095 4.225 4.320 0.000 0.000 0.220 275 A C 1.960 179.600 177.584 0.093 0.000 1.164 275 A CA 1.681 53.773 52.037 0.093 0.000 0.643 275 A CB -0.201 18.853 19.000 0.090 0.000 0.806 275 A HN 0.604 nan 8.150 nan 0.000 0.451 276 A N -0.586 122.302 122.820 0.113 0.000 2.167 276 A HA 0.097 4.417 4.320 0.000 0.000 0.214 276 A C 1.952 179.600 177.584 0.108 0.000 1.151 276 A CA 1.791 53.894 52.037 0.110 0.000 0.735 276 A CB -0.712 18.361 19.000 0.122 0.000 0.802 276 A HN 0.758 nan 8.150 nan 0.000 0.467 277 T N -3.805 110.806 114.554 0.095 0.000 3.129 277 T HA 0.224 4.575 4.350 0.000 0.000 0.267 277 T C 1.303 176.042 174.700 0.065 0.000 1.018 277 T CA 0.203 62.363 62.100 0.099 0.000 0.903 277 T CB -0.168 68.752 68.868 0.087 0.000 1.067 277 T HN 0.034 nan 8.240 nan 0.000 0.549 278 L N 1.954 123.205 121.223 0.048 0.000 2.013 278 L HA -0.055 4.285 4.340 0.000 0.000 0.212 278 L C 2.542 179.415 176.870 0.005 0.000 1.073 278 L CA 2.136 56.987 54.840 0.019 0.000 0.753 278 L CB -0.528 41.559 42.059 0.046 0.000 0.890 278 L HN 0.469 nan 8.230 nan 0.000 0.432 279 E N -1.558 118.663 120.200 0.036 0.000 2.028 279 E HA -0.284 4.066 4.350 0.000 0.000 0.191 279 E C 2.207 178.694 176.600 -0.187 0.000 0.988 279 E CA 1.327 57.716 56.400 -0.019 0.000 0.799 279 E CB -0.356 29.407 29.700 0.105 0.000 0.755 279 E HN 0.444 nan 8.360 nan 0.000 0.447 280 F N 1.370 121.128 119.950 -0.319 0.000 2.171 280 F HA -0.177 4.350 4.527 0.000 0.000 0.300 280 F C 2.230 177.844 175.800 -0.312 0.000 1.090 280 F CA 1.856 59.574 58.000 -0.470 0.000 1.293 280 F CB -0.523 38.305 39.000 -0.285 0.000 1.013 280 F HN -0.005 nan 8.300 nan 0.000 0.486 281 T N -0.334 114.081 114.554 -0.231 0.000 2.788 281 T HA -0.250 4.100 4.350 0.000 0.000 0.268 281 T C 1.749 176.337 174.700 -0.187 0.000 1.044 281 T CA 1.584 63.525 62.100 -0.265 0.000 1.139 281 T CB -0.320 68.436 68.868 -0.186 0.000 0.867 281 T HN 0.253 nan 8.240 nan 0.000 0.454 282 Q N 0.805 120.514 119.800 -0.152 0.000 2.119 282 Q HA -0.030 4.310 4.340 0.000 0.000 0.201 282 Q C 2.103 178.005 176.000 -0.164 0.000 0.972 282 Q CA 1.088 56.835 55.803 -0.094 0.000 0.847 282 Q CB -0.708 27.991 28.738 -0.066 0.000 0.903 282 Q HN 0.433 nan 8.270 nan 0.000 0.433 283 L N -0.325 120.709 121.223 -0.315 0.000 2.046 283 L HA -0.157 4.183 4.340 0.000 0.000 0.208 283 L C 2.069 178.755 176.870 -0.308 0.000 1.077 283 L CA 1.825 56.466 54.840 -0.332 0.000 0.747 283 L CB -1.082 40.669 42.059 -0.512 0.000 0.896 283 L HN 0.383 nan 8.230 nan 0.000 0.432 284 C N -0.307 118.721 119.300 -0.453 0.000 2.432 284 C HA -0.145 4.315 4.460 0.000 0.000 0.277 284 C C 2.733 177.737 174.990 0.024 0.000 1.249 284 C CA 0.974 59.795 59.018 -0.328 0.000 1.725 284 C CB -0.935 26.447 27.740 -0.597 0.000 2.028 284 C HN 0.606 nan 8.230 nan 0.000 0.477 285 I N 1.210 121.849 120.570 0.115 0.000 2.163 285 I HA -0.234 3.937 4.170 0.000 0.000 0.243 285 I C 2.096 178.215 176.117 0.004 0.000 1.085 285 I CA 1.697 63.066 61.300 0.115 0.000 1.347 285 I CB -0.667 37.384 38.000 0.086 0.000 1.044 285 I HN 0.322 nan 8.210 nan 0.000 0.408 286 D N 0.776 121.146 120.400 -0.050 0.000 2.182 286 D HA -0.123 4.517 4.640 0.000 0.000 0.201 286 D C 2.077 178.314 176.300 -0.104 0.000 0.986 286 D CA 1.189 55.136 54.000 -0.088 0.000 0.847 286 D CB -0.167 40.562 40.800 -0.118 0.000 0.942 286 D HN 0.344 nan 8.370 nan 0.000 0.467 287 L N -0.930 120.239 121.223 -0.091 0.000 2.599 287 L HA 0.183 4.523 4.340 0.000 0.000 0.230 287 L C 1.434 178.269 176.870 -0.060 0.000 1.141 287 L CA 0.426 55.212 54.840 -0.090 0.000 0.877 287 L CB 0.087 42.085 42.059 -0.101 0.000 1.009 287 L HN 0.153 nan 8.230 nan 0.000 0.447 288 G N -1.284 107.500 108.800 -0.027 0.000 2.184 288 G HA2 -0.285 3.676 3.960 0.000 0.000 0.206 288 G HA3 -0.285 3.676 3.960 0.000 0.000 0.206 288 G C -0.197 174.716 174.900 0.022 0.000 0.995 288 G CA -0.435 44.650 45.100 -0.026 0.000 0.651 288 G HN 0.293 nan 8.290 nan 0.000 0.511 289 W N 3.398 124.618 121.300 -0.133 0.000 2.308 289 W HA 0.525 5.185 4.660 0.000 0.000 0.324 289 W C 0.853 177.314 176.519 -0.096 0.000 1.387 289 W CA -0.595 56.678 57.345 -0.121 0.000 1.250 289 W CB 0.618 29.995 29.460 -0.139 0.000 1.257 289 W HN 0.209 nan 8.180 nan 0.000 0.554 290 K N 9.625 129.639 120.400 -0.644 0.000 2.361 290 K HA 0.050 4.370 4.320 0.000 0.000 0.283 290 K C -2.054 173.873 176.600 -1.121 0.000 1.078 290 K CA -1.012 54.879 56.287 -0.660 0.000 1.041 290 K CB 0.253 32.488 32.500 -0.442 0.000 0.932 290 K HN 0.253 nan 8.250 nan 0.000 0.462 291 P HA 0.083 nan 4.420 nan 0.000 0.273 291 P C -0.746 176.058 177.300 -0.827 0.000 1.319 291 P CA 0.052 62.605 63.100 -0.912 0.000 0.885 291 P CB 0.348 31.715 31.700 -0.554 0.000 1.015 292 R N 2.424 122.482 120.500 -0.737 0.000 2.747 292 R HA 0.252 4.592 4.340 0.000 0.000 0.278 292 R C -0.072 175.739 176.300 -0.816 0.000 1.153 292 R CA 0.063 55.900 56.100 -0.438 0.000 1.206 292 R CB 0.221 30.414 30.300 -0.177 0.000 1.161 292 R HN 0.423 nan 8.270 nan 0.000 0.589 293 Y N -1.013 119.037 120.300 -0.416 0.000 2.614 293 Y HA 0.287 4.838 4.550 0.000 0.000 0.296 293 Y C 0.530 176.240 175.900 -0.317 0.000 0.942 293 Y CA -0.510 57.144 58.100 -0.743 0.000 1.111 293 Y CB 1.284 39.401 38.460 -0.572 0.000 1.182 293 Y HN 0.731 nan 8.280 nan 0.000 0.624 294 G N -0.145 108.666 108.800 0.019 0.000 2.531 294 G HA2 0.374 4.335 3.960 0.000 0.000 0.313 294 G HA3 0.374 4.335 3.960 0.000 0.000 0.313 294 G C 0.538 175.485 174.900 0.079 0.000 1.238 294 G CA -0.743 44.397 45.100 0.065 0.000 0.994 294 G HN 0.375 nan 8.290 nan 0.000 0.493 295 R N -1.277 119.119 120.500 -0.174 0.000 2.276 295 R HA 0.152 4.492 4.340 0.000 0.000 0.196 295 R C -0.170 175.602 176.300 -0.879 0.000 0.961 295 R CA 0.588 56.379 56.100 -0.516 0.000 1.024 295 R CB 0.128 29.930 30.300 -0.831 0.000 0.940 295 R HN 0.356 nan 8.270 nan 0.000 0.480 296 F N 0.422 120.247 119.950 -0.209 0.000 2.677 296 F HA 0.253 4.781 4.527 0.000 0.000 0.388 296 F C -0.779 174.933 175.800 -0.147 0.000 1.400 296 F CA -1.469 56.140 58.000 -0.652 0.000 1.162 296 F CB 0.433 39.071 39.000 -0.604 0.000 1.135 296 F HN -0.270 nan 8.300 nan 0.000 0.516 297 D N 1.343 121.880 120.400 0.229 0.000 2.317 297 D HA 0.220 4.861 4.640 0.000 0.000 0.252 297 D C 0.168 176.728 176.300 0.433 0.000 1.174 297 D CA 0.127 54.342 54.000 0.359 0.000 0.866 297 D CB 2.065 43.123 40.800 0.429 0.000 1.127 297 D HN -0.103 nan 8.370 nan 0.000 0.467 298 V N 4.020 124.157 119.914 0.372 0.000 2.470 298 V HA 0.044 4.164 4.120 0.000 0.000 0.276 298 V C 0.949 177.092 176.094 0.082 0.000 1.040 298 V CA -0.481 61.938 62.300 0.198 0.000 1.008 298 V CB 0.262 32.154 31.823 0.115 0.000 0.990 298 V HN 0.365 nan 8.190 nan 0.000 0.477 299 L N 8.492 129.671 121.223 -0.074 0.000 2.483 299 L HA 0.227 4.568 4.340 0.000 0.000 0.275 299 L C -1.642 175.079 176.870 -0.249 0.000 1.220 299 L CA -1.219 53.447 54.840 -0.290 0.000 0.833 299 L CB 0.412 42.373 42.059 -0.164 0.000 1.102 299 L HN 0.468 nan 8.230 nan 0.000 0.490 300 P HA 0.104 nan 4.420 nan 0.000 0.274 300 P C -0.869 176.398 177.300 -0.054 0.000 1.237 300 P CA -0.379 62.582 63.100 -0.232 0.000 0.793 300 P CB 0.673 32.111 31.700 -0.437 0.000 0.977 301 L N 1.311 122.586 121.223 0.086 0.000 2.367 301 L HA 0.215 4.555 4.340 0.000 0.000 0.275 301 L C 0.227 177.206 176.870 0.181 0.000 1.129 301 L CA -0.577 54.356 54.840 0.155 0.000 0.839 301 L CB 0.695 42.883 42.059 0.216 0.000 1.133 301 L HN 0.097 nan 8.230 nan 0.000 0.453 302 V N 6.029 126.057 119.914 0.190 0.000 2.334 302 V HA 0.382 4.502 4.120 0.000 0.000 0.281 302 V C 0.029 176.133 176.094 0.017 0.000 1.016 302 V CA -0.328 62.021 62.300 0.081 0.000 0.832 302 V CB 1.301 33.206 31.823 0.138 0.000 0.999 302 V HN 0.497 nan 8.190 nan 0.000 0.439 303 L N 5.109 126.320 121.223 -0.020 0.000 2.325 303 L HA 0.599 4.939 4.340 0.000 0.000 0.281 303 L C -0.225 176.545 176.870 -0.167 0.000 1.004 303 L CA -0.363 54.461 54.840 -0.028 0.000 0.823 303 L CB 1.957 44.054 42.059 0.064 0.000 1.236 303 L HN 0.629 nan 8.230 nan 0.000 0.415 304 Q N 3.076 122.765 119.800 -0.184 0.000 2.325 304 Q HA 0.731 5.071 4.340 0.000 0.000 0.262 304 Q C -1.288 174.528 176.000 -0.306 0.000 0.968 304 Q CA -0.569 55.092 55.803 -0.238 0.000 0.877 304 Q CB 2.092 30.780 28.738 -0.082 0.000 1.253 304 Q HN 0.761 nan 8.270 nan 0.000 0.448 305 A N 3.727 126.295 122.820 -0.419 0.000 2.342 305 A HA 0.417 4.738 4.320 0.000 0.000 0.323 305 A C -0.199 176.902 177.584 -0.804 0.000 1.125 305 A CA -0.222 51.298 52.037 -0.860 0.000 0.785 305 A CB 1.082 19.817 19.000 -0.440 0.000 1.221 305 A HN 1.033 nan 8.150 nan 0.000 0.463 306 D N 1.038 120.664 120.400 -1.292 0.000 2.811 306 D HA -0.156 4.484 4.640 0.000 0.000 0.231 306 D C 1.192 177.386 176.300 -0.177 0.000 1.157 306 D CA 2.918 56.671 54.000 -0.411 0.000 0.716 306 D CB -1.040 39.688 40.800 -0.120 0.000 1.077 306 D HN 2.130 nan 8.370 nan 0.000 0.428 307 G N -1.874 106.789 108.800 -0.229 0.000 2.179 307 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 307 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 307 G C 0.291 175.153 174.900 -0.064 0.000 0.977 307 G CA 0.525 45.551 45.100 -0.123 0.000 0.641 307 G HN 0.532 nan 8.290 nan 0.000 0.533 308 Q N 0.954 120.683 119.800 -0.117 0.000 2.471 308 Q HA 0.307 4.647 4.340 0.000 0.000 0.223 308 Q C 0.128 176.058 176.000 -0.117 0.000 1.045 308 Q CA -0.325 55.435 55.803 -0.071 0.000 0.956 308 Q CB 0.342 29.026 28.738 -0.089 0.000 1.249 308 Q HN 0.399 nan 8.270 nan 0.000 0.549 309 D N 2.472 122.833 120.400 -0.065 0.000 2.506 309 D HA 0.057 4.697 4.640 0.000 0.000 0.234 309 D C -2.016 174.056 176.300 -0.380 0.000 1.143 309 D CA -0.618 53.244 54.000 -0.230 0.000 0.871 309 D CB -0.077 40.759 40.800 0.060 0.000 1.190 309 D HN 0.213 nan 8.370 nan 0.000 0.459 310 P HA 0.105 nan 4.420 nan 0.000 0.271 310 P C -0.598 176.477 177.300 -0.375 0.000 1.218 310 P CA -0.138 62.549 63.100 -0.689 0.000 0.780 310 P CB 0.996 31.845 31.700 -1.418 0.000 0.901 311 E N 0.290 120.340 120.200 -0.251 0.000 2.221 311 E HA 0.441 4.791 4.350 0.000 0.000 0.268 311 E C -0.755 175.639 176.600 -0.343 0.000 0.933 311 E CA -1.233 54.997 56.400 -0.283 0.000 0.809 311 E CB 1.811 31.345 29.700 -0.277 0.000 1.190 311 E HN 0.131 nan 8.360 nan 0.000 0.406 312 V N 2.766 122.384 119.914 -0.494 0.000 2.427 312 V HA 0.367 4.487 4.120 0.000 0.000 0.286 312 V C -0.867 174.857 176.094 -0.617 0.000 1.034 312 V CA -0.458 61.621 62.300 -0.369 0.000 0.893 312 V CB 0.132 31.819 31.823 -0.228 0.000 0.982 312 V HN 0.502 nan 8.190 nan 0.000 0.452 313 F N 1.943 121.813 119.950 -0.132 0.000 2.536 313 F HA 0.472 4.999 4.527 0.000 0.000 0.322 313 F C 0.207 175.970 175.800 -0.062 0.000 1.144 313 F CA -0.807 57.068 58.000 -0.208 0.000 0.924 313 F CB 1.690 40.468 39.000 -0.370 0.000 1.181 313 F HN 0.401 nan 8.300 nan 0.000 0.438 314 E N 3.048 123.314 120.200 0.109 0.000 2.384 314 E HA 0.230 4.580 4.350 0.000 0.000 0.266 314 E C -0.456 176.306 176.600 0.269 0.000 1.012 314 E CA 0.133 56.634 56.400 0.169 0.000 0.901 314 E CB 0.557 30.352 29.700 0.157 0.000 0.967 314 E HN 0.442 nan 8.360 nan 0.000 0.435 315 I N 6.936 127.645 120.570 0.233 0.000 2.452 315 I HA 0.145 4.316 4.170 0.000 0.000 0.287 315 I C -1.823 174.403 176.117 0.181 0.000 1.079 315 I CA -2.026 59.411 61.300 0.227 0.000 1.387 315 I CB 0.699 38.757 38.000 0.097 0.000 1.404 315 I HN 0.418 nan 8.210 nan 0.000 0.522 316 P HA 0.015 nan 4.420 nan 0.000 0.260 316 P C -2.036 175.317 177.300 0.089 0.000 1.185 316 P CA -0.755 62.427 63.100 0.136 0.000 0.763 316 P CB 0.052 31.826 31.700 0.123 0.000 0.776 317 P HA -0.197 nan 4.420 nan 0.000 0.218 317 P C 0.930 178.263 177.300 0.055 0.000 1.148 317 P CA 1.387 64.532 63.100 0.075 0.000 0.822 317 P CB -0.174 31.573 31.700 0.078 0.000 0.784 318 D N -0.653 119.776 120.400 0.048 0.000 2.350 318 D HA -0.105 4.535 4.640 0.000 0.000 0.216 318 D C 1.636 177.951 176.300 0.025 0.000 0.968 318 D CA 0.726 54.747 54.000 0.034 0.000 0.894 318 D CB -0.567 40.252 40.800 0.032 0.000 0.909 318 D HN 0.267 nan 8.370 nan 0.000 0.520 319 L N 0.673 121.910 121.223 0.024 0.000 2.509 319 L HA 0.080 4.420 4.340 0.000 0.000 0.222 319 L C 0.460 177.335 176.870 0.008 0.000 1.123 319 L CA 0.072 54.916 54.840 0.007 0.000 0.856 319 L CB 0.566 42.617 42.059 -0.012 0.000 0.985 319 L HN -0.141 nan 8.230 nan 0.000 0.456 320 V N 1.910 121.836 119.914 0.019 0.000 2.318 320 V HA 0.161 4.281 4.120 0.000 0.000 0.271 320 V C -0.037 176.080 176.094 0.038 0.000 1.030 320 V CA -0.525 61.788 62.300 0.021 0.000 0.844 320 V CB 1.429 33.267 31.823 0.025 0.000 1.015 320 V HN 0.026 nan 8.190 nan 0.000 0.460 321 L N 5.885 127.133 121.223 0.042 0.000 2.290 321 L HA 0.507 4.847 4.340 0.000 0.000 0.284 321 L C 0.084 176.983 176.870 0.048 0.000 1.078 321 L CA 0.615 55.477 54.840 0.036 0.000 0.815 321 L CB 0.694 42.773 42.059 0.033 0.000 1.162 321 L HN 0.661 nan 8.230 nan 0.000 0.435 322 E N 3.530 123.739 120.200 0.014 0.000 2.256 322 E HA 0.495 4.845 4.350 0.000 0.000 0.267 322 E C -1.350 175.190 176.600 -0.100 0.000 0.892 322 E CA -1.027 55.372 56.400 -0.002 0.000 0.775 322 E CB 2.446 32.161 29.700 0.026 0.000 1.207 322 E HN 0.387 nan 8.360 nan 0.000 0.420 323 V N 2.236 122.041 119.914 -0.181 0.000 2.370 323 V HA 0.196 4.316 4.120 0.000 0.000 0.279 323 V C 0.177 176.167 176.094 -0.173 0.000 1.029 323 V CA -0.671 61.449 62.300 -0.300 0.000 0.870 323 V CB 1.131 32.514 31.823 -0.735 0.000 0.984 323 V HN 0.792 nan 8.190 nan 0.000 0.451 324 T N 4.203 118.676 114.554 -0.135 0.000 2.749 324 T HA 0.508 4.858 4.350 0.000 0.000 0.295 324 T C -0.033 174.634 174.700 -0.055 0.000 0.936 324 T CA -0.820 61.225 62.100 -0.091 0.000 1.060 324 T CB 0.638 69.466 68.868 -0.067 0.000 0.904 324 T HN 0.295 nan 8.240 nan 0.000 0.500 325 M N 2.772 122.358 119.600 -0.023 0.000 2.240 325 M HA 0.471 4.951 4.480 0.000 0.000 0.333 325 M C 0.400 176.727 176.300 0.045 0.000 1.110 325 M CA -0.125 55.190 55.300 0.025 0.000 1.173 325 M CB 0.468 33.095 32.600 0.044 0.000 1.458 325 M HN 0.924 nan 8.290 nan 0.000 0.458 337 G N 0.652 109.495 108.800 0.072 0.000 2.253 337 G HA2 -0.179 3.781 3.960 0.000 0.000 0.209 337 G HA3 -0.179 3.781 3.960 0.000 0.000 0.209 337 G C -0.038 174.953 174.900 0.152 0.000 0.997 337 G CA 0.220 45.386 45.100 0.110 0.000 0.640 337 G HN 0.109 nan 8.290 nan 0.000 0.496 338 L N 1.361 122.657 121.223 0.121 0.000 2.439 338 L HA 0.800 5.140 4.340 0.000 0.000 0.261 338 L C 0.630 177.453 176.870 -0.077 0.000 1.153 338 L CA 0.324 55.248 54.840 0.141 0.000 0.808 338 L CB 1.253 43.405 42.059 0.155 0.000 1.126 338 L HN 0.657 nan 8.230 nan 0.000 0.460 339 K N -0.502 119.758 120.400 -0.233 0.000 2.672 339 K HA 0.515 4.835 4.320 0.000 0.000 0.295 339 K C -1.970 174.677 176.600 0.079 0.000 1.042 339 K CA -1.041 55.117 56.287 -0.214 0.000 0.869 339 K CB 1.622 33.874 32.500 -0.414 0.000 1.541 339 K HN 0.541 nan 8.250 nan 0.000 0.396 340 W N 1.261 122.491 121.300 -0.117 0.000 3.066 340 W HA 0.345 5.005 4.660 0.001 0.000 0.330 340 W C -1.391 175.109 176.519 -0.031 0.000 1.253 340 W CA -0.806 56.528 57.345 -0.020 0.000 1.187 340 W CB 1.534 30.916 29.460 -0.130 0.000 1.434 340 W HN 0.669 nan 8.180 nan 0.000 0.572 341 Y N 0.958 121.156 120.300 -0.170 0.000 2.304 341 Y HA 0.541 5.091 4.550 0.000 0.000 0.327 341 Y C 0.820 176.888 175.900 0.281 0.000 1.209 341 Y CA 0.062 58.127 58.100 -0.059 0.000 1.299 341 Y CB 0.284 38.570 38.460 -0.290 0.000 1.249 341 Y HN 0.345 nan 8.280 nan 0.000 0.519 342 A N 2.653 125.683 122.820 0.351 0.000 2.016 342 A HA 0.048 4.368 4.320 0.000 0.000 0.217 342 A C 0.518 178.424 177.584 0.537 0.000 1.162 342 A CA 0.405 52.701 52.037 0.431 0.000 0.662 342 A CB -0.274 18.847 19.000 0.202 0.000 0.812 342 A HN 0.690 nan 8.150 nan 0.000 0.450 343 L N 1.823 123.290 121.223 0.407 0.000 2.262 343 L HA 0.440 4.780 4.340 0.000 0.000 0.288 343 L C -2.618 174.355 176.870 0.171 0.000 1.035 343 L CA -2.260 52.721 54.840 0.236 0.000 0.820 343 L CB 1.558 43.689 42.059 0.120 0.000 1.204 343 L HN -0.056 nan 8.230 nan 0.000 0.424 344 P HA 0.361 nan 4.420 nan 0.000 0.288 344 P C -1.420 175.767 177.300 -0.188 0.000 1.363 344 P CA -0.260 62.705 63.100 -0.224 0.000 0.837 344 P CB 1.253 32.490 31.700 -0.773 0.000 0.981 345 A N 4.211 126.908 122.820 -0.205 0.000 2.335 345 A HA 0.495 4.815 4.320 0.000 0.000 0.304 345 A C -0.431 176.893 177.584 -0.433 0.000 1.118 345 A CA -0.703 51.144 52.037 -0.316 0.000 0.757 345 A CB 1.275 20.089 19.000 -0.310 0.000 1.188 345 A HN 0.291 nan 8.150 nan 0.000 0.460 346 V N 2.530 122.011 119.914 -0.722 0.000 2.432 346 V HA 0.404 4.524 4.120 0.000 0.000 0.271 346 V C 1.208 176.861 176.094 -0.735 0.000 1.046 346 V CA 0.726 62.558 62.300 -0.779 0.000 0.945 346 V CB 1.001 32.142 31.823 -1.137 0.000 0.992 346 V HN 1.113 nan 8.190 nan 0.000 0.471 347 A N 4.327 126.893 122.820 -0.423 0.000 2.252 347 A HA 0.113 4.433 4.320 0.000 0.000 0.213 347 A C 1.304 178.782 177.584 -0.176 0.000 1.188 347 A CA 0.485 52.353 52.037 -0.283 0.000 0.863 347 A CB -0.105 18.766 19.000 -0.215 0.000 0.893 347 A HN 0.840 nan 8.150 nan 0.000 0.495 348 N N -1.064 117.531 118.700 -0.175 0.000 2.200 348 N HA 0.241 4.981 4.740 0.000 0.000 0.224 348 N C -0.033 175.455 175.510 -0.037 0.000 1.179 348 N CA -0.132 52.869 53.050 -0.081 0.000 0.877 348 N CB -0.247 38.194 38.487 -0.077 0.000 1.072 348 N HN 0.340 nan 8.380 nan 0.000 0.519 349 M N 0.385 119.956 119.600 -0.049 0.000 2.494 349 M HA 0.403 4.884 4.480 0.000 0.000 0.300 349 M C -0.584 175.782 176.300 0.111 0.000 1.189 349 M CA -0.934 54.369 55.300 0.005 0.000 0.982 349 M CB 1.980 34.558 32.600 -0.036 0.000 1.534 349 M HN 0.054 nan 8.290 nan 0.000 0.488 350 L N 2.099 123.422 121.223 0.166 0.000 2.333 350 L HA 0.542 4.882 4.340 0.000 0.000 0.280 350 L C -1.508 175.537 176.870 0.291 0.000 1.004 350 L CA -1.009 53.961 54.840 0.216 0.000 0.820 350 L CB 1.480 43.634 42.059 0.160 0.000 1.247 350 L HN 0.581 nan 8.230 nan 0.000 0.416 351 L N 4.951 126.351 121.223 0.296 0.000 2.290 351 L HA 0.437 4.777 4.340 0.000 0.000 0.284 351 L C -0.316 176.675 176.870 0.201 0.000 1.078 351 L CA 0.470 55.412 54.840 0.171 0.000 0.815 351 L CB 0.973 43.092 42.059 0.099 0.000 1.162 351 L HN 0.640 nan 8.230 nan 0.000 0.435 352 E N 4.692 124.971 120.200 0.132 0.000 2.179 352 E HA 0.535 4.886 4.350 0.000 0.000 0.275 352 E C -1.836 174.766 176.600 0.004 0.000 0.945 352 E CA -0.464 56.014 56.400 0.129 0.000 0.792 352 E CB 1.960 31.828 29.700 0.279 0.000 1.125 352 E HN 0.529 nan 8.360 nan 0.000 0.397 353 V N 2.891 122.776 119.914 -0.049 0.000 2.737 353 V HA 0.460 4.580 4.120 0.000 0.000 0.298 353 V C 0.181 176.135 176.094 -0.233 0.000 1.163 353 V CA 0.513 62.672 62.300 -0.235 0.000 0.925 353 V CB 1.201 32.778 31.823 -0.410 0.000 1.037 353 V HN 0.873 nan 8.190 nan 0.000 0.433 354 G N 4.340 113.061 108.800 -0.132 0.000 2.341 354 G HA2 0.071 4.031 3.960 0.000 0.000 0.292 354 G HA3 0.071 4.031 3.960 0.000 0.000 0.292 354 G C 1.681 176.718 174.900 0.228 0.000 1.021 354 G CA 1.387 46.593 45.100 0.176 0.000 0.905 354 G HN 2.782 nan 8.290 nan 0.000 0.508 355 G N -2.026 106.805 108.800 0.051 0.000 2.234 355 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 355 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 355 G C 0.556 175.435 174.900 -0.036 0.000 0.987 355 G CA 0.641 45.736 45.100 -0.009 0.000 0.625 355 G HN 1.308 nan 8.290 nan 0.000 0.532 356 L N 0.478 121.659 121.223 -0.070 0.000 2.418 356 L HA 0.632 4.972 4.340 0.000 0.000 0.265 356 L C 0.381 177.126 176.870 -0.208 0.000 1.143 356 L CA -0.387 54.323 54.840 -0.216 0.000 0.809 356 L CB 1.028 42.873 42.059 -0.356 0.000 1.124 356 L HN 0.199 nan 8.230 nan 0.000 0.456 357 E N 1.907 121.912 120.200 -0.324 0.000 2.224 357 E HA 0.407 4.758 4.350 0.000 0.000 0.265 357 E C -1.595 174.793 176.600 -0.353 0.000 0.878 357 E CA -0.428 55.853 56.400 -0.199 0.000 0.759 357 E CB 2.002 31.623 29.700 -0.131 0.000 1.164 357 E HN 0.255 nan 8.360 nan 0.000 0.414 358 F N 3.714 123.658 119.950 -0.010 0.000 2.359 358 F HA 0.274 4.802 4.527 0.000 0.000 0.369 358 F C -1.583 174.260 175.800 0.072 0.000 1.084 358 F CA -2.095 55.919 58.000 0.022 0.000 1.096 358 F CB 1.396 40.401 39.000 0.007 0.000 1.335 358 F HN 0.339 nan 8.300 nan 0.000 0.457 359 P HA 0.047 nan 4.420 nan 0.000 0.245 359 P C -0.047 177.366 177.300 0.188 0.000 1.212 359 P CA 0.521 63.715 63.100 0.157 0.000 0.774 359 P CB 0.517 32.277 31.700 0.100 0.000 0.999 360 A N 0.476 123.456 122.820 0.267 0.000 2.363 360 A HA 0.541 4.861 4.320 0.000 0.000 0.296 360 A C 0.018 177.835 177.584 0.389 0.000 1.237 360 A CA -0.436 51.784 52.037 0.304 0.000 0.773 360 A CB 0.214 19.390 19.000 0.294 0.000 1.153 360 A HN 0.296 nan 8.150 nan 0.000 0.473 361 C N 0.774 120.236 119.300 0.270 0.000 3.173 361 C HA 0.459 4.919 4.460 0.000 0.000 0.209 361 C C -2.855 172.211 174.990 0.127 0.000 1.229 361 C CA -1.674 57.458 59.018 0.189 0.000 1.109 361 C CB -0.446 27.404 27.740 0.183 0.000 1.833 361 C HN 0.563 nan 8.230 nan 0.000 0.626 362 P HA 0.351 nan 4.420 nan 0.000 0.266 362 P C -0.547 176.736 177.300 -0.027 0.000 1.195 362 P CA 0.918 63.949 63.100 -0.116 0.000 0.768 362 P CB 0.498 32.113 31.700 -0.142 0.000 0.838 363 F N 0.130 119.974 119.950 -0.177 0.000 2.629 363 F HA 0.695 5.222 4.527 0.000 0.000 0.316 363 F C -0.766 174.919 175.800 -0.191 0.000 1.081 363 F CA -1.184 56.723 58.000 -0.155 0.000 0.954 363 F CB 1.648 40.410 39.000 -0.397 0.000 1.337 363 F HN 0.361 nan 8.300 nan 0.000 0.474 364 N N -0.140 118.656 118.700 0.161 0.000 2.416 364 N HA 0.698 5.438 4.740 0.000 0.000 0.276 364 N C -1.216 174.253 175.510 -0.069 0.000 1.261 364 N CA -0.455 52.609 53.050 0.023 0.000 0.790 364 N CB 2.056 40.581 38.487 0.062 0.000 1.554 364 N HN 1.082 nan 8.380 nan 0.000 0.481 365 G N -0.689 108.021 108.800 -0.151 0.000 3.252 365 G HA2 0.685 4.646 3.960 0.000 0.000 0.181 365 G HA3 0.685 4.646 3.960 0.000 0.000 0.181 365 G C -1.585 173.246 174.900 -0.115 0.000 1.187 365 G CA -0.806 44.111 45.100 -0.306 0.000 0.886 365 G HN 0.703 nan 8.290 nan 0.000 0.615 366 W N -1.866 119.437 121.300 0.005 0.000 2.850 366 W HA 0.805 5.465 4.660 0.000 0.000 0.349 366 W C -1.310 175.192 176.519 -0.028 0.000 1.133 366 W CA -2.161 55.191 57.345 0.011 0.000 1.117 366 W CB 0.293 29.800 29.460 0.079 0.000 1.442 366 W HN 0.391 nan 8.180 nan 0.000 0.575 367 Y N 1.759 122.254 120.300 0.326 0.000 2.379 367 Y HA 0.086 4.636 4.550 0.000 0.000 0.337 367 Y C 1.664 177.631 175.900 0.112 0.000 1.238 367 Y CA 0.039 58.206 58.100 0.113 0.000 1.405 367 Y CB 1.027 39.432 38.460 -0.091 0.000 1.310 367 Y HN 0.498 nan 8.280 nan 0.000 0.569 368 M N 1.605 121.361 119.600 0.260 0.000 2.193 368 M HA 0.095 4.576 4.480 0.000 0.000 0.265 368 M C 1.821 178.131 176.300 0.016 0.000 1.071 368 M CA 1.810 57.188 55.300 0.131 0.000 1.140 368 M CB -0.635 32.019 32.600 0.089 0.000 1.369 368 M HN 0.963 nan 8.290 nan 0.000 0.423 369 G N -1.695 107.064 108.800 -0.069 0.000 2.258 369 G HA2 -0.339 3.621 3.960 0.000 0.000 0.233 369 G HA3 -0.339 3.621 3.960 0.000 0.000 0.233 369 G C 1.092 175.879 174.900 -0.189 0.000 1.006 369 G CA 1.123 46.074 45.100 -0.250 0.000 0.620 369 G HN 0.549 nan 8.290 nan 0.000 0.511 370 T N -1.883 112.608 114.554 -0.105 0.000 2.929 370 T HA 0.227 4.578 4.350 0.000 0.000 0.271 370 T C 0.694 175.330 174.700 -0.106 0.000 1.085 370 T CA 2.021 64.071 62.100 -0.083 0.000 1.125 370 T CB 0.333 69.175 68.868 -0.043 0.000 0.874 370 T HN 0.984 nan 8.240 nan 0.000 0.494 371 E N 0.138 120.253 120.200 -0.142 0.000 2.670 371 E HA 0.218 4.568 4.350 0.000 0.000 0.349 371 E C 0.323 176.759 176.600 -0.274 0.000 0.918 371 E CA -0.281 56.007 56.400 -0.187 0.000 0.774 371 E CB 1.005 30.638 29.700 -0.113 0.000 1.409 371 E HN 0.452 nan 8.360 nan 0.000 0.397 372 I N 0.888 121.149 120.570 -0.516 0.000 2.867 372 I HA 0.504 4.675 4.170 0.000 0.000 0.265 372 I C 1.142 176.660 176.117 -0.998 0.000 1.162 372 I CA 0.952 61.743 61.300 -0.848 0.000 1.471 372 I CB 0.664 37.847 38.000 -1.362 0.000 1.123 372 I HN 0.639 nan 8.210 nan 0.000 0.440 373 G N 1.315 109.568 108.800 -0.911 0.000 2.318 373 G HA2 -0.167 3.793 3.960 0.000 0.000 0.172 373 G HA3 -0.167 3.793 3.960 0.000 0.000 0.172 373 G C 0.145 174.604 174.900 -0.735 0.000 1.002 373 G CA 0.078 44.727 45.100 -0.752 0.000 0.697 373 G HN 0.308 nan 8.290 nan 0.000 0.483 417 L N 0.598 121.875 121.223 0.090 0.000 2.131 417 L HA -0.166 4.174 4.340 0.000 0.000 0.210 417 L C 2.347 179.301 176.870 0.140 0.000 1.092 417 L CA 2.835 57.716 54.840 0.069 0.000 0.759 417 L CB -0.204 41.871 42.059 0.027 0.000 0.903 417 L HN 0.790 nan 8.230 nan 0.000 0.435 418 H N -1.311 117.802 119.070 0.071 0.000 2.372 418 H HA -0.055 4.501 4.556 0.000 0.000 0.301 418 H C 2.178 177.554 175.328 0.080 0.000 1.065 418 H CA 1.720 57.806 56.048 0.062 0.000 1.364 418 H CB 0.027 29.811 29.762 0.038 0.000 1.406 418 H HN 0.269 nan 8.280 nan 0.000 0.521 419 S N -0.337 115.356 115.700 -0.011 0.000 2.383 419 S HA -0.070 4.400 4.470 0.000 0.000 0.227 419 S C 1.781 176.334 174.600 -0.079 0.000 1.026 419 S CA 1.039 59.182 58.200 -0.095 0.000 0.981 419 S CB -0.374 62.841 63.200 0.026 0.000 0.818 419 S HN 0.319 nan 8.310 nan 0.000 0.472 420 F N 2.077 121.981 119.950 -0.078 0.000 2.113 420 F HA -0.098 4.430 4.527 0.001 0.000 0.297 420 F C 2.684 178.446 175.800 -0.064 0.000 1.103 420 F CA 1.221 59.196 58.000 -0.042 0.000 1.248 420 F CB -0.513 38.482 39.000 -0.008 0.000 0.999 420 F HN 0.195 nan 8.300 nan 0.000 0.475 421 Q N -0.161 119.704 119.800 0.107 0.000 2.119 421 Q HA -0.221 4.120 4.340 0.000 0.000 0.201 421 Q C 2.207 178.169 176.000 -0.064 0.000 0.972 421 Q CA 1.429 57.245 55.803 0.022 0.000 0.847 421 Q CB -0.234 28.516 28.738 0.020 0.000 0.903 421 Q HN 0.357 nan 8.270 nan 0.000 0.433 422 K N 0.926 121.219 120.400 -0.179 0.000 2.097 422 K HA -0.170 4.150 4.320 0.000 0.000 0.205 422 K C 1.304 177.829 176.600 -0.125 0.000 1.050 422 K CA 1.228 57.388 56.287 -0.213 0.000 0.938 422 K CB 0.192 32.442 32.500 -0.417 0.000 0.718 422 K HN 0.137 nan 8.250 nan 0.000 0.442 423 Q N 0.513 120.241 119.800 -0.121 0.000 2.280 423 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 423 Q C -0.759 175.202 176.000 -0.065 0.000 0.903 423 Q CA -0.175 55.569 55.803 -0.097 0.000 0.948 423 Q CB 0.571 29.228 28.738 -0.135 0.000 1.058 423 Q HN 0.298 nan 8.270 nan 0.000 0.493 424 N N -0.502 118.174 118.700 -0.041 0.000 2.758 424 N HA -0.140 4.600 4.740 0.000 0.000 0.248 424 N C -1.362 174.150 175.510 0.003 0.000 1.076 424 N CA 0.540 53.581 53.050 -0.015 0.000 0.696 424 N CB -1.629 36.845 38.487 -0.021 0.000 0.979 424 N HN 0.028 nan 8.380 nan 0.000 0.550 425 V N 0.867 120.803 119.914 0.036 0.000 2.370 425 V HA 0.249 4.369 4.120 0.000 0.000 0.283 425 V C 0.924 177.141 176.094 0.204 0.000 1.023 425 V CA -0.555 61.812 62.300 0.111 0.000 0.857 425 V CB 1.897 33.763 31.823 0.071 0.000 0.985 425 V HN 0.193 nan 8.190 nan 0.000 0.443 426 T N 7.056 121.672 114.554 0.103 0.000 2.908 426 T HA 0.353 4.703 4.350 0.000 0.000 0.301 426 T C -0.051 174.667 174.700 0.030 0.000 1.019 426 T CA 0.710 62.773 62.100 -0.062 0.000 1.152 426 T CB -0.042 68.649 68.868 -0.294 0.000 0.966 426 T HN 0.380 nan 8.240 nan 0.000 0.540 427 I N 2.199 122.720 120.570 -0.081 0.000 3.042 427 I HA 0.331 4.501 4.170 0.000 0.000 0.310 427 I C -0.042 176.042 176.117 -0.055 0.000 1.117 427 I CA -1.224 60.071 61.300 -0.009 0.000 1.003 427 I CB 2.133 40.089 38.000 -0.072 0.000 1.228 427 I HN 0.471 nan 8.210 nan 0.000 0.443 428 M N 3.849 123.561 119.600 0.186 0.000 3.596 428 M HA 0.110 4.590 4.480 0.000 0.000 0.219 428 M C -0.433 175.888 176.300 0.034 0.000 1.471 428 M CA -0.446 54.987 55.300 0.222 0.000 1.644 428 M CB -1.536 31.283 32.600 0.365 0.000 1.083 428 M HN 0.435 nan 8.290 nan 0.000 0.579 429 D N -1.317 119.068 120.400 -0.024 0.000 2.478 429 D HA 0.106 4.746 4.640 0.000 0.000 0.269 429 D C 0.754 177.015 176.300 -0.066 0.000 1.232 429 D CA -0.009 53.943 54.000 -0.079 0.000 1.059 429 D CB 0.249 41.045 40.800 -0.006 0.000 1.104 429 D HN 0.504 nan 8.370 nan 0.000 0.566 430 H N -2.295 116.813 119.070 0.063 0.000 2.353 430 H HA -0.138 4.418 4.556 0.000 0.000 0.300 430 H C 1.857 177.235 175.328 0.084 0.000 1.090 430 H CA 1.908 57.992 56.048 0.062 0.000 1.327 430 H CB -0.136 29.658 29.762 0.052 0.000 1.383 430 H HN 0.531 nan 8.280 nan 0.000 0.508 431 H N 0.072 119.212 119.070 0.117 0.000 2.319 431 H HA -0.137 4.419 4.556 0.000 0.000 0.299 431 H C 1.560 176.906 175.328 0.029 0.000 1.092 431 H CA 1.841 57.924 56.048 0.059 0.000 1.302 431 H CB 0.125 29.902 29.762 0.025 0.000 1.373 431 H HN 0.295 nan 8.280 nan 0.000 0.497 432 T N 0.837 115.308 114.554 -0.140 0.000 2.777 432 T HA -0.060 4.291 4.350 0.000 0.000 0.266 432 T C 2.238 176.902 174.700 -0.060 0.000 1.040 432 T CA 1.041 62.993 62.100 -0.246 0.000 1.141 432 T CB -0.543 68.157 68.868 -0.280 0.000 0.868 432 T HN 0.515 nan 8.240 nan 0.000 0.444 433 A N 1.073 123.921 122.820 0.046 0.000 1.892 433 A HA -0.150 4.170 4.320 0.000 0.000 0.218 433 A C 2.577 180.231 177.584 0.117 0.000 1.188 433 A CA 2.303 54.411 52.037 0.118 0.000 0.631 433 A CB -1.126 17.927 19.000 0.089 0.000 0.822 433 A HN 0.454 nan 8.150 nan 0.000 0.447 434 S N -0.976 114.768 115.700 0.075 0.000 2.355 434 S HA -0.186 4.284 4.470 0.000 0.000 0.222 434 S C 2.067 176.722 174.600 0.092 0.000 1.031 434 S CA 1.623 59.881 58.200 0.096 0.000 0.993 434 S CB -0.307 62.942 63.200 0.082 0.000 0.859 434 S HN 0.697 nan 8.310 nan 0.000 0.453 435 E N 0.625 120.797 120.200 -0.045 0.000 2.072 435 E HA -0.117 4.233 4.350 0.000 0.000 0.191 435 E C 2.074 178.681 176.600 0.013 0.000 0.985 435 E CA 1.595 57.950 56.400 -0.075 0.000 0.801 435 E CB -0.271 29.262 29.700 -0.277 0.000 0.750 435 E HN 0.681 nan 8.360 nan 0.000 0.452 436 S N -0.202 115.537 115.700 0.066 0.000 2.383 436 S HA -0.161 4.309 4.470 0.000 0.000 0.227 436 S C 1.942 176.643 174.600 0.168 0.000 1.026 436 S CA 0.770 59.072 58.200 0.169 0.000 0.981 436 S CB -0.657 62.766 63.200 0.372 0.000 0.818 436 S HN 0.419 nan 8.310 nan 0.000 0.472 437 F N 1.865 121.846 119.950 0.051 0.000 2.171 437 F HA 0.065 4.592 4.527 0.000 0.000 0.300 437 F C 2.308 178.140 175.800 0.053 0.000 1.090 437 F CA 1.487 59.513 58.000 0.042 0.000 1.293 437 F CB -0.427 38.588 39.000 0.025 0.000 1.013 437 F HN 0.235 nan 8.300 nan 0.000 0.486 438 M N 0.866 120.527 119.600 0.103 0.000 2.067 438 M HA -0.197 4.283 4.480 0.000 0.000 0.260 438 M C 2.062 178.309 176.300 -0.088 0.000 1.069 438 M CA 1.937 57.237 55.300 -0.001 0.000 1.117 438 M CB -0.515 32.116 32.600 0.051 0.000 1.334 438 M HN -0.021 nan 8.290 nan 0.000 0.407 439 K N -1.437 118.937 120.400 -0.042 0.000 2.063 439 K HA -0.252 4.068 4.320 0.000 0.000 0.208 439 K C 2.134 178.663 176.600 -0.118 0.000 1.048 439 K CA 1.887 58.142 56.287 -0.054 0.000 0.928 439 K CB -0.682 31.818 32.500 -0.000 0.000 0.713 439 K HN 0.547 nan 8.250 nan 0.000 0.442 440 H N 0.683 119.597 119.070 -0.261 0.000 2.319 440 H HA -0.105 4.451 4.556 0.000 0.000 0.299 440 H C 1.981 177.035 175.328 -0.457 0.000 1.092 440 H CA 1.833 57.634 56.048 -0.411 0.000 1.302 440 H CB 0.010 29.453 29.762 -0.532 0.000 1.373 440 H HN -0.044 nan 8.280 nan 0.000 0.497 441 M N 0.594 119.831 119.600 -0.604 0.000 2.229 441 M HA -0.110 4.370 4.480 0.000 0.000 0.264 441 M C 2.050 178.139 176.300 -0.352 0.000 1.063 441 M CA 1.479 56.439 55.300 -0.568 0.000 1.114 441 M CB -0.431 31.885 32.600 -0.473 0.000 1.387 441 M HN 0.459 nan 8.290 nan 0.000 0.420 442 Q N -0.907 118.743 119.800 -0.250 0.000 2.167 442 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 442 Q C 1.599 177.523 176.000 -0.127 0.000 0.970 442 Q CA 1.351 57.068 55.803 -0.145 0.000 0.855 442 Q CB -0.363 28.318 28.738 -0.096 0.000 0.911 442 Q HN 0.654 nan 8.270 nan 0.000 0.438 443 N N 0.995 119.571 118.700 -0.206 0.000 2.443 443 N HA -0.151 4.589 4.740 0.000 0.000 0.184 443 N C 0.338 175.819 175.510 -0.048 0.000 1.037 443 N CA 0.157 53.117 53.050 -0.151 0.000 0.896 443 N CB 0.078 38.407 38.487 -0.264 0.000 0.959 443 N HN 0.220 nan 8.380 nan 0.000 0.442 444 E N 1.548 121.642 120.200 -0.176 0.000 1.842 444 E HA -0.047 4.303 4.350 0.000 0.000 0.278 444 E C -0.565 176.003 176.600 -0.053 0.000 1.171 444 E CA -0.482 55.838 56.400 -0.134 0.000 1.127 444 E CB -0.084 29.488 29.700 -0.213 0.000 1.100 444 E HN 0.259 nan 8.360 nan 0.000 0.456 479 L N 3.261 124.320 121.223 -0.273 0.000 2.380 479 L HA 0.704 5.044 4.340 0.000 0.000 0.273 479 L C 0.479 177.253 176.870 -0.161 0.000 1.138 479 L CA 0.589 55.299 54.840 -0.216 0.000 0.832 479 L CB 1.481 43.389 42.059 -0.252 0.000 1.124 479 L HN 0.750 nan 8.230 nan 0.000 0.454 480 S N 3.612 119.301 115.700 -0.018 0.000 2.543 480 S HA 0.554 5.024 4.470 0.000 0.000 0.273 480 S C -2.663 171.974 174.600 0.060 0.000 1.152 480 S CA -1.065 57.159 58.200 0.040 0.000 0.910 480 S CB 1.825 65.068 63.200 0.073 0.000 1.105 480 S HN 0.221 nan 8.310 nan 0.000 0.465 481 P HA 0.529 nan 4.420 nan 0.000 0.272 481 P C -1.302 175.963 177.300 -0.057 0.000 1.240 481 P CA -0.148 62.909 63.100 -0.072 0.000 0.791 481 P CB 0.237 31.823 31.700 -0.191 0.000 0.978 482 F N -0.007 119.717 119.950 -0.377 0.000 2.672 482 F HA 0.356 4.883 4.527 0.000 0.000 0.311 482 F C -1.675 173.795 175.800 -0.551 0.000 1.113 482 F CA -0.729 56.984 58.000 -0.479 0.000 0.996 482 F CB 0.989 39.696 39.000 -0.488 0.000 1.286 482 F HN 0.155 nan 8.300 nan 0.000 0.441 483 Y N 4.813 124.643 120.300 -0.784 0.000 2.383 483 Y HA 0.431 4.982 4.550 0.000 0.000 0.344 483 Y C -0.760 174.745 175.900 -0.658 0.000 0.986 483 Y CA -0.487 57.283 58.100 -0.550 0.000 1.175 483 Y CB 0.335 38.479 38.460 -0.526 0.000 1.152 483 Y HN 0.377 nan 8.280 nan 0.000 0.511 484 Y N 1.523 121.797 120.300 -0.043 0.000 2.419 484 Y HA 0.378 4.928 4.550 0.000 0.000 0.328 484 Y C -0.288 175.519 175.900 -0.155 0.000 1.162 484 Y CA -1.104 56.998 58.100 0.004 0.000 1.174 484 Y CB 0.825 39.363 38.460 0.131 0.000 1.228 484 Y HN 0.456 nan 8.280 nan 0.000 0.473 485 Y N 0.822 121.275 120.300 0.255 0.000 2.298 485 Y HA 0.318 4.868 4.550 0.000 0.000 0.329 485 Y C 0.206 176.162 175.900 0.094 0.000 1.293 485 Y CA -0.414 57.762 58.100 0.127 0.000 1.388 485 Y CB 0.631 39.140 38.460 0.082 0.000 1.309 485 Y HN 0.445 nan 8.280 nan 0.000 0.544 486 Q N 0.415 120.319 119.800 0.174 0.000 2.528 486 Q HA 0.525 4.865 4.340 0.000 0.000 0.289 486 Q C -1.291 174.682 176.000 -0.045 0.000 1.091 486 Q CA -1.134 54.690 55.803 0.036 0.000 0.797 486 Q CB 2.607 31.334 28.738 -0.019 0.000 1.466 486 Q HN 0.508 nan 8.270 nan 0.000 0.436 487 I N 1.548 122.048 120.570 -0.117 0.000 2.496 487 I HA 0.024 4.194 4.170 0.000 0.000 0.285 487 I C 0.209 176.105 176.117 -0.369 0.000 1.080 487 I CA 0.040 61.217 61.300 -0.206 0.000 1.404 487 I CB 0.509 38.398 38.000 -0.186 0.000 1.403 487 I HN 0.445 nan 8.210 nan 0.000 0.539 488 E N 8.448 128.328 120.200 -0.532 0.000 2.694 488 E HA -0.083 4.267 4.350 0.000 0.000 0.250 488 E C -1.410 174.560 176.600 -1.051 0.000 0.963 488 E CA -0.815 54.990 56.400 -0.991 0.000 0.949 488 E CB 0.375 29.159 29.700 -1.527 0.000 0.911 488 E HN 0.413 nan 8.360 nan 0.000 0.500 489 P HA -0.166 nan 4.420 nan 0.000 0.221 489 P C 0.754 177.476 177.300 -0.962 0.000 1.150 489 P CA 1.105 63.606 63.100 -0.998 0.000 0.800 489 P CB -0.090 30.763 31.700 -1.413 0.000 0.787 490 W N 1.011 121.808 121.300 -0.838 0.000 2.699 490 W HA 0.173 4.833 4.660 0.000 0.000 0.249 490 W C 1.447 177.962 176.519 -0.008 0.000 1.280 490 W CA 0.405 57.584 57.345 -0.276 0.000 1.345 490 W CB -1.259 28.273 29.460 0.119 0.000 1.128 490 W HN -0.140 nan 8.180 nan 0.000 0.642 491 K N 0.376 120.589 120.400 -0.312 0.000 2.361 491 K HA 0.045 4.365 4.320 0.000 0.000 0.196 491 K C 1.671 178.224 176.600 -0.078 0.000 1.039 491 K CA 1.520 57.725 56.287 -0.137 0.000 1.001 491 K CB -0.007 32.333 32.500 -0.267 0.000 0.795 491 K HN 0.330 nan 8.250 nan 0.000 0.495 492 T N -3.437 111.041 114.554 -0.127 0.000 2.975 492 T HA 0.041 4.392 4.350 0.000 0.000 0.261 492 T C 0.255 174.934 174.700 -0.036 0.000 0.984 492 T CA -0.372 61.677 62.100 -0.085 0.000 0.911 492 T CB -0.168 68.622 68.868 -0.131 0.000 1.127 492 T HN 0.057 nan 8.240 nan 0.000 0.514 493 H N 1.473 120.465 119.070 -0.130 0.000 2.764 493 H HA 0.486 5.043 4.556 0.000 0.000 0.341 493 H C -0.374 174.877 175.328 -0.129 0.000 1.072 493 H CA -0.947 55.007 56.048 -0.156 0.000 1.444 493 H CB 0.194 29.843 29.762 -0.188 0.000 1.458 493 H HN 0.285 nan 8.280 nan 0.000 0.572 494 I N 6.145 126.296 120.570 -0.698 0.000 2.291 494 I HA 0.036 4.206 4.170 0.000 0.000 0.290 494 I C -0.363 175.354 176.117 -0.667 0.000 1.050 494 I CA -0.488 60.539 61.300 -0.456 0.000 1.245 494 I CB 0.313 38.165 38.000 -0.246 0.000 1.405 494 I HN 0.540 nan 8.210 nan 0.000 0.478 495 W N 6.059 127.203 121.300 -0.261 0.000 2.303 495 W HA 0.096 4.756 4.660 0.000 0.000 0.318 495 W C 1.633 178.117 176.519 -0.057 0.000 1.362 495 W CA -0.247 57.050 57.345 -0.080 0.000 1.234 495 W CB 0.551 30.049 29.460 0.065 0.000 1.248 495 W HN 0.535 nan 8.180 nan 0.000 0.546 496 Q N 0.773 120.678 119.800 0.176 0.000 2.250 496 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 496 Q C 1.154 177.235 176.000 0.134 0.000 0.941 496 Q CA 0.899 56.764 55.803 0.104 0.000 0.872 496 Q CB -0.027 28.744 28.738 0.056 0.000 0.965 496 Q HN 0.623 nan 8.270 nan 0.000 0.480 497 N N 0.881 119.704 118.700 0.205 0.000 2.591 497 N HA -0.070 4.670 4.740 0.000 0.000 0.200 497 N C -0.455 175.125 175.510 0.117 0.000 1.040 497 N CA 0.403 53.536 53.050 0.138 0.000 0.911 497 N CB 0.603 39.163 38.487 0.123 0.000 1.259 497 N HN 0.282 nan 8.380 nan 0.000 0.438 498 E N 0.280 120.578 120.200 0.164 0.000 2.291 498 E HA -0.270 4.080 4.350 0.000 0.000 0.181 498 E C -0.743 175.809 176.600 -0.081 0.000 1.480 498 E CA 0.564 56.938 56.400 -0.044 0.000 0.674 498 E CB -1.742 27.943 29.700 -0.024 0.000 1.108 498 E HN 0.621 nan 8.360 nan 0.000 0.357 499 H N 0.000 119.021 119.070 -0.082 0.000 2.539 499 H HA 0.000 4.556 4.556 0.000 0.000 0.296 499 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 499 H CB 0.000 29.738 29.762 -0.041 0.000 1.292 499 H HN 0.000 nan 8.280 nan 0.000 0.496