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 1pbw_1_A DATA FIRST_RESID 115 DATA SEQUENCE LPDLAEQFAP PDIAPPLLIK LVEAIEKKGL ECSTLYRTQS SSNLAELRQL DATA SEQUENCE LDCDTPSVDL EMIDVHVLAD AFKRYLLDLP NPVIPAAVYS EMISLAPEVQ DATA SEQUENCE SSEEYIQLLK KLIRSPSIPH QYWLTLQYLL KHFFKLSQTS SKNLLNARVL DATA SEQUENCE SEIFSPMLFR FSAASSDNTE NLIKVIEILI STEW 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 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L C 0.000 176.837 176.870 -0.055 0.000 1.165 115 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 115 L CB 0.000 41.972 42.059 -0.144 0.000 0.961 116 P HA 0.139 nan 4.420 nan 0.000 0.273 116 P C -1.129 176.152 177.300 -0.032 0.000 1.250 116 P CA -0.268 62.821 63.100 -0.018 0.000 0.793 116 P CB 0.387 32.087 31.700 -0.000 0.000 1.011 117 D N -0.809 119.585 120.400 -0.010 0.000 2.382 117 D HA 0.007 4.649 4.640 0.004 0.000 0.240 117 D C 1.336 177.618 176.300 -0.031 0.000 1.146 117 D CA -0.037 53.963 54.000 0.001 0.000 0.897 117 D CB 0.384 41.216 40.800 0.054 0.000 1.197 117 D HN 0.201 nan 8.370 nan 0.000 0.432 118 L N 2.438 123.597 121.223 -0.107 0.000 2.079 118 L HA -0.207 4.135 4.340 0.004 0.000 0.210 118 L C 2.275 179.066 176.870 -0.131 0.000 1.081 118 L CA 1.392 56.137 54.840 -0.159 0.000 0.752 118 L CB -0.445 41.322 42.059 -0.487 0.000 0.896 118 L HN 0.569 nan 8.230 nan 0.000 0.433 119 A N -0.540 122.227 122.820 -0.088 0.000 2.067 119 A HA -0.184 4.138 4.320 0.004 0.000 0.219 119 A C 2.095 179.623 177.584 -0.094 0.000 1.158 119 A CA 1.443 53.429 52.037 -0.084 0.000 0.661 119 A CB -0.283 18.757 19.000 0.068 0.000 0.801 119 A HN 0.485 nan 8.150 nan 0.000 0.452 120 E N -0.714 119.465 120.200 -0.035 0.000 2.250 120 E HA -0.076 4.277 4.350 0.004 0.000 0.192 120 E C 2.009 178.613 176.600 0.007 0.000 0.986 120 E CA 0.455 56.845 56.400 -0.017 0.000 0.849 120 E CB -0.049 29.651 29.700 0.001 0.000 0.797 120 E HN 0.710 nan 8.360 nan 0.000 0.482 121 Q N -0.255 119.574 119.800 0.047 0.000 2.224 121 Q HA -0.050 4.292 4.340 0.004 0.000 0.203 121 Q C 0.207 176.337 176.000 0.216 0.000 0.970 121 Q CA 0.874 56.752 55.803 0.125 0.000 0.865 121 Q CB 0.064 28.904 28.738 0.170 0.000 0.922 121 Q HN 0.193 nan 8.270 nan 0.000 0.445 122 F N -2.817 117.102 119.950 -0.052 0.000 2.877 122 F HA 0.728 5.258 4.527 0.005 0.000 0.319 122 F C -2.073 173.704 175.800 -0.040 0.000 1.174 122 F CA -1.544 56.422 58.000 -0.057 0.000 0.903 122 F CB 0.667 39.612 39.000 -0.092 0.000 1.357 122 F HN -0.281 nan 8.300 nan 0.000 0.472 123 A N 1.168 123.859 122.820 -0.216 0.000 2.574 123 A HA 0.845 5.167 4.320 0.004 0.000 0.297 123 A C -3.267 174.280 177.584 -0.063 0.000 1.062 123 A CA -1.884 49.974 52.037 -0.298 0.000 0.686 123 A CB 1.180 20.108 19.000 -0.120 0.000 1.285 123 A HN 0.541 nan 8.150 nan 0.000 0.403 124 P HA 0.226 nan 4.420 nan 0.000 0.269 124 P C -1.763 175.573 177.300 0.060 0.000 1.211 124 P CA 0.895 64.031 63.100 0.060 0.000 0.781 124 P CB -0.011 31.748 31.700 0.097 0.000 0.877 125 P HA -0.238 nan 4.420 nan 0.000 0.158 125 P C -0.532 176.812 177.300 0.073 0.000 0.522 125 P CA 1.361 64.501 63.100 0.066 0.000 0.674 125 P CB -1.759 29.968 31.700 0.045 0.000 0.377 126 D N 0.237 120.707 120.400 0.116 0.000 2.389 126 D HA 0.258 4.900 4.640 0.004 0.000 0.247 126 D C 1.814 178.199 176.300 0.142 0.000 1.128 126 D CA 0.230 54.301 54.000 0.119 0.000 0.884 126 D CB 0.164 41.090 40.800 0.209 0.000 1.194 126 D HN 0.426 nan 8.370 nan 0.000 0.441 127 I N -0.372 120.144 120.570 -0.090 0.000 3.427 127 I HA 0.442 4.615 4.170 0.004 0.000 0.288 127 I C 0.514 176.311 176.117 -0.533 0.000 1.249 127 I CA 0.102 61.301 61.300 -0.169 0.000 1.421 127 I CB 0.341 38.268 38.000 -0.123 0.000 1.086 127 I HN 0.215 nan 8.210 nan 0.000 0.448 128 A N 0.662 122.843 122.820 -1.065 0.000 2.601 128 A HA 0.730 5.052 4.320 0.004 0.000 0.291 128 A C -2.988 173.627 177.584 -1.614 0.000 1.075 128 A CA -1.245 49.915 52.037 -1.462 0.000 0.671 128 A CB 0.286 18.470 19.000 -1.359 0.000 1.277 128 A HN -0.078 nan 8.150 nan 0.000 0.417 129 P HA 0.243 nan 4.420 nan 0.000 0.268 129 P C -2.006 175.025 177.300 -0.448 0.000 1.204 129 P CA -0.889 61.868 63.100 -0.571 0.000 0.768 129 P CB 0.283 31.878 31.700 -0.175 0.000 0.842 130 P HA -0.189 nan 4.420 nan 0.000 0.216 130 P C 1.433 178.611 177.300 -0.204 0.000 1.153 130 P CA 1.007 63.979 63.100 -0.214 0.000 0.858 130 P CB -0.180 31.455 31.700 -0.109 0.000 0.789 131 L N -1.318 119.806 121.223 -0.165 0.000 2.141 131 L HA -0.073 4.270 4.340 0.004 0.000 0.209 131 L C 2.137 178.824 176.870 -0.306 0.000 1.094 131 L CA 1.565 56.304 54.840 -0.168 0.000 0.763 131 L CB -1.345 40.675 42.059 -0.065 0.000 0.908 131 L HN -0.148 nan 8.230 nan 0.000 0.437 132 L N -0.889 120.064 121.223 -0.449 0.000 2.131 132 L HA -0.047 4.296 4.340 0.004 0.000 0.206 132 L C 2.251 178.928 176.870 -0.321 0.000 1.087 132 L CA 1.508 56.041 54.840 -0.512 0.000 0.767 132 L CB -0.313 41.391 42.059 -0.591 0.000 0.917 132 L HN 0.252 nan 8.230 nan 0.000 0.441 133 I N -0.624 119.710 120.570 -0.394 0.000 2.226 133 I HA -0.312 3.861 4.170 0.004 0.000 0.245 133 I C 2.370 178.402 176.117 -0.143 0.000 1.100 133 I CA 1.307 62.438 61.300 -0.282 0.000 1.374 133 I CB -0.285 37.504 38.000 -0.351 0.000 1.057 133 I HN 0.209 nan 8.210 nan 0.000 0.413 134 K N 0.631 120.937 120.400 -0.157 0.000 2.026 134 K HA -0.143 4.179 4.320 0.004 0.000 0.208 134 K C 2.114 178.653 176.600 -0.102 0.000 1.048 134 K CA 1.333 57.554 56.287 -0.110 0.000 0.929 134 K CB -0.203 32.238 32.500 -0.098 0.000 0.713 134 K HN 0.244 nan 8.250 nan 0.000 0.439 135 L N 0.465 121.618 121.223 -0.115 0.000 2.017 135 L HA -0.213 4.130 4.340 0.004 0.000 0.208 135 L C 2.355 179.138 176.870 -0.144 0.000 1.073 135 L CA 1.044 55.833 54.840 -0.085 0.000 0.745 135 L CB -0.423 41.619 42.059 -0.028 0.000 0.894 135 L HN 0.037 nan 8.230 nan 0.000 0.432 136 V N -0.213 119.583 119.914 -0.197 0.000 2.295 136 V HA -0.276 3.847 4.120 0.004 0.000 0.246 136 V C 2.366 178.321 176.094 -0.231 0.000 1.049 136 V CA 1.793 63.868 62.300 -0.374 0.000 1.024 136 V CB -0.441 31.185 31.823 -0.328 0.000 0.648 136 V HN 0.459 nan 8.190 nan 0.000 0.447 137 E N 0.009 120.137 120.200 -0.120 0.000 2.153 137 E HA -0.190 4.163 4.350 0.004 0.000 0.194 137 E C 2.281 178.833 176.600 -0.081 0.000 0.988 137 E CA 1.254 57.606 56.400 -0.081 0.000 0.811 137 E CB -0.256 29.412 29.700 -0.054 0.000 0.746 137 E HN 0.618 nan 8.360 nan 0.000 0.466 138 A N 1.106 123.873 122.820 -0.088 0.000 1.897 138 A HA -0.123 4.199 4.320 0.004 0.000 0.215 138 A C 2.142 179.671 177.584 -0.092 0.000 1.181 138 A CA 0.828 52.818 52.037 -0.078 0.000 0.620 138 A CB -0.439 18.520 19.000 -0.067 0.000 0.821 138 A HN 0.106 nan 8.150 nan 0.000 0.443 139 I N -0.355 120.144 120.570 -0.119 0.000 2.226 139 I HA -0.259 3.913 4.170 0.004 0.000 0.245 139 I C 2.520 178.581 176.117 -0.094 0.000 1.100 139 I CA 1.572 62.792 61.300 -0.132 0.000 1.374 139 I CB -0.382 37.512 38.000 -0.177 0.000 1.057 139 I HN 0.424 nan 8.210 nan 0.000 0.413 140 E N 0.743 120.907 120.200 -0.060 0.000 2.077 140 E HA -0.244 4.108 4.350 0.004 0.000 0.193 140 E C 2.185 178.754 176.600 -0.052 0.000 0.989 140 E CA 1.116 57.499 56.400 -0.028 0.000 0.800 140 E CB -0.028 29.667 29.700 -0.008 0.000 0.746 140 E HN 0.386 nan 8.360 nan 0.000 0.452 141 K N 0.656 121.022 120.400 -0.058 0.000 2.063 141 K HA -0.181 4.141 4.320 0.004 0.000 0.208 141 K C 1.832 178.394 176.600 -0.063 0.000 1.048 141 K CA 1.442 57.696 56.287 -0.055 0.000 0.928 141 K CB 0.050 32.518 32.500 -0.053 0.000 0.713 141 K HN -0.076 nan 8.250 nan 0.000 0.442 142 K N -1.763 118.589 120.400 -0.080 0.000 2.354 142 K HA 0.074 4.396 4.320 0.004 0.000 0.194 142 K C 1.227 177.757 176.600 -0.117 0.000 1.045 142 K CA 0.491 56.722 56.287 -0.093 0.000 1.026 142 K CB 1.221 33.659 32.500 -0.103 0.000 0.866 142 K HN 0.134 nan 8.250 nan 0.000 0.530 143 G N 0.038 108.762 108.800 -0.127 0.000 3.839 143 G HA2 0.088 4.050 3.960 0.004 0.000 0.286 143 G HA3 0.088 4.050 3.960 0.004 0.000 0.286 143 G C 0.898 175.729 174.900 -0.115 0.000 1.005 143 G CA -0.308 44.702 45.100 -0.150 0.000 0.824 143 G HN -0.002 nan 8.290 nan 0.000 0.489 144 L N -0.121 121.051 121.223 -0.084 0.000 2.043 144 L HA -0.072 4.270 4.340 0.004 0.000 0.212 144 L C 2.100 178.929 176.870 -0.067 0.000 1.075 144 L CA 1.453 56.250 54.840 -0.072 0.000 0.752 144 L CB 0.036 42.059 42.059 -0.061 0.000 0.891 144 L HN 0.295 nan 8.230 nan 0.000 0.432 145 E N -1.530 118.633 120.200 -0.061 0.000 2.451 145 E HA 0.026 4.378 4.350 0.004 0.000 0.194 145 E C 0.074 176.649 176.600 -0.042 0.000 1.027 145 E CA -0.391 55.980 56.400 -0.047 0.000 0.914 145 E CB 0.334 30.010 29.700 -0.039 0.000 1.054 145 E HN 0.262 nan 8.360 nan 0.000 0.461 146 C N 2.008 121.274 119.300 -0.056 0.000 2.442 146 C HA 0.146 4.609 4.460 0.004 0.000 0.362 146 C C 1.899 176.881 174.990 -0.012 0.000 1.242 146 C CA -0.184 58.810 59.018 -0.040 0.000 1.741 146 C CB -0.832 26.854 27.740 -0.089 0.000 2.378 146 C HN 0.459 nan 8.230 nan 0.000 0.549 147 S N 2.783 118.488 115.700 0.009 0.000 2.720 147 S HA -0.039 4.433 4.470 0.004 0.000 0.222 147 S C 1.030 175.652 174.600 0.036 0.000 0.958 147 S CA 0.758 58.968 58.200 0.017 0.000 0.943 147 S CB -0.477 62.728 63.200 0.010 0.000 0.779 147 S HN 1.001 nan 8.310 nan 0.000 0.526 148 T N -1.777 112.819 114.554 0.070 0.000 3.043 148 T HA 0.357 4.710 4.350 0.004 0.000 0.272 148 T C 0.172 174.951 174.700 0.132 0.000 0.990 148 T CA -0.530 61.620 62.100 0.084 0.000 0.897 148 T CB -0.355 68.545 68.868 0.052 0.000 1.111 148 T HN 0.258 nan 8.240 nan 0.000 0.529 149 L N 2.953 124.229 121.223 0.088 0.000 2.601 149 L HA 0.174 4.516 4.340 0.004 0.000 0.277 149 L C 0.191 177.069 176.870 0.013 0.000 1.219 149 L CA 0.818 55.627 54.840 -0.052 0.000 0.915 149 L CB -0.876 41.027 42.059 -0.260 0.000 1.160 149 L HN 0.452 nan 8.230 nan 0.000 0.494 150 Y N 2.481 122.897 120.300 0.193 0.000 4.894 150 Y HA -0.280 4.276 4.550 0.009 0.000 0.270 150 Y C 1.369 177.305 175.900 0.059 0.000 0.930 150 Y CA 1.287 59.491 58.100 0.173 0.000 1.814 150 Y CB -1.420 37.193 38.460 0.255 0.000 1.235 150 Y HN 0.716 nan 8.280 nan 0.000 0.480 151 R N 0.168 120.770 120.500 0.170 0.000 2.543 151 R HA 0.361 4.703 4.340 0.004 0.000 0.323 151 R C 0.225 176.543 176.300 0.029 0.000 1.002 151 R CA 0.852 56.998 56.100 0.076 0.000 1.106 151 R CB 1.001 31.334 30.300 0.056 0.000 1.280 151 R HN 0.327 nan 8.270 nan 0.000 0.549 152 T N -1.994 112.574 114.554 0.022 0.000 2.865 152 T HA 0.294 4.646 4.350 0.004 0.000 0.294 152 T C -0.745 173.948 174.700 -0.012 0.000 1.119 152 T CA -0.847 61.220 62.100 -0.055 0.000 1.007 152 T CB 2.771 71.505 68.868 -0.224 0.000 1.225 152 T HN -0.194 nan 8.240 nan 0.000 0.515 153 Q N 0.996 120.779 119.800 -0.029 0.000 2.266 153 Q HA 0.546 4.888 4.340 0.004 0.000 0.261 153 Q C -0.050 175.949 176.000 -0.000 0.000 0.985 153 Q CA -0.526 55.286 55.803 0.014 0.000 0.873 153 Q CB 2.169 30.918 28.738 0.018 0.000 1.306 153 Q HN 0.972 nan 8.270 nan 0.000 0.447 154 S N 0.722 116.450 115.700 0.047 0.000 2.646 154 S HA 0.183 4.655 4.470 0.004 0.000 0.273 154 S C 0.849 175.470 174.600 0.035 0.000 1.168 154 S CA 0.018 58.251 58.200 0.055 0.000 1.013 154 S CB 1.098 64.357 63.200 0.099 0.000 1.098 154 S HN 0.612 nan 8.310 nan 0.000 0.544 155 S N -0.291 115.431 115.700 0.036 0.000 2.528 155 S HA 0.205 4.678 4.470 0.004 0.000 0.219 155 S C 0.608 175.226 174.600 0.031 0.000 0.985 155 S CA -0.231 57.984 58.200 0.026 0.000 0.914 155 S CB -0.779 62.434 63.200 0.021 0.000 0.776 155 S HN 0.670 nan 8.310 nan 0.000 0.526 156 S N 2.284 118.009 115.700 0.041 0.000 2.576 156 S HA 0.176 4.649 4.470 0.004 0.000 0.272 156 S C -0.029 174.594 174.600 0.038 0.000 1.352 156 S CA -0.366 57.857 58.200 0.040 0.000 1.021 156 S CB 0.453 63.682 63.200 0.049 0.000 0.887 156 S HN 0.610 nan 8.310 nan 0.000 0.542 157 N N -0.066 118.654 118.700 0.033 0.000 2.531 157 N HA 0.424 5.166 4.740 0.004 0.000 0.290 157 N C -0.745 174.785 175.510 0.033 0.000 1.257 157 N CA -0.736 52.332 53.050 0.030 0.000 0.863 157 N CB 0.707 39.208 38.487 0.023 0.000 1.320 157 N HN 0.420 nan 8.380 nan 0.000 0.538 158 L N 1.208 122.449 121.223 0.030 0.000 2.499 158 L HA 0.182 4.524 4.340 0.004 0.000 0.281 158 L C 1.386 178.273 176.870 0.027 0.000 1.234 158 L CA 0.396 55.254 54.840 0.031 0.000 0.839 158 L CB 0.157 42.230 42.059 0.024 0.000 1.104 158 L HN 0.930 nan 8.230 nan 0.000 0.500 159 A N 0.719 123.555 122.820 0.027 0.000 1.303 159 A HA -0.194 4.129 4.320 0.004 0.000 0.208 159 A C 1.709 179.309 177.584 0.026 0.000 0.554 159 A CA 0.567 52.617 52.037 0.023 0.000 1.109 159 A CB -1.455 17.556 19.000 0.019 0.000 1.465 159 A HN 0.750 nan 8.150 nan 0.000 0.722 160 E N 0.331 120.548 120.200 0.027 0.000 2.051 160 E HA -0.141 4.211 4.350 0.004 0.000 0.192 160 E C 2.075 178.697 176.600 0.037 0.000 0.991 160 E CA 1.587 58.005 56.400 0.030 0.000 0.799 160 E CB -0.225 29.493 29.700 0.031 0.000 0.748 160 E HN 0.761 nan 8.360 nan 0.000 0.449 161 L N 0.507 121.756 121.223 0.045 0.000 2.046 161 L HA -0.155 4.187 4.340 0.004 0.000 0.208 161 L C 2.621 179.524 176.870 0.055 0.000 1.077 161 L CA 1.138 56.012 54.840 0.057 0.000 0.747 161 L CB -0.393 41.706 42.059 0.067 0.000 0.896 161 L HN 0.024 nan 8.230 nan 0.000 0.432 162 R N -0.486 120.040 120.500 0.044 0.000 2.189 162 R HA -0.167 4.175 4.340 0.004 0.000 0.223 162 R C 2.231 178.553 176.300 0.036 0.000 1.092 162 R CA 0.751 56.875 56.100 0.040 0.000 0.989 162 R CB -0.196 30.120 30.300 0.028 0.000 0.876 162 R HN 0.277 nan 8.270 nan 0.000 0.457 163 Q N 0.785 120.604 119.800 0.032 0.000 2.123 163 Q HA 0.005 4.347 4.340 0.004 0.000 0.199 163 Q C 1.874 177.891 176.000 0.029 0.000 0.966 163 Q CA 1.124 56.943 55.803 0.027 0.000 0.845 163 Q CB -0.018 28.734 28.738 0.023 0.000 0.907 163 Q HN 0.315 nan 8.270 nan 0.000 0.439 164 L N -0.440 120.805 121.223 0.036 0.000 2.217 164 L HA -0.034 4.309 4.340 0.004 0.000 0.211 164 L C 0.101 176.999 176.870 0.046 0.000 1.107 164 L CA 0.021 54.883 54.840 0.037 0.000 0.783 164 L CB 0.038 42.124 42.059 0.044 0.000 0.919 164 L HN 0.183 nan 8.230 nan 0.000 0.442 165 L N 1.679 122.939 121.223 0.061 0.000 2.450 165 L HA -0.022 4.321 4.340 0.004 0.000 0.256 165 L C -0.241 176.668 176.870 0.064 0.000 1.374 165 L CA 0.288 55.179 54.840 0.084 0.000 1.210 165 L CB -1.701 40.426 42.059 0.114 0.000 1.394 165 L HN 0.055 nan 8.230 nan 0.000 0.438 166 D N 0.876 121.304 120.400 0.046 0.000 5.758 166 D HA -0.142 4.501 4.640 0.004 0.000 0.222 166 D C 0.713 177.029 176.300 0.027 0.000 1.450 166 D CA 0.508 54.525 54.000 0.027 0.000 0.892 166 D CB -0.012 40.794 40.800 0.010 0.000 1.395 166 D HN 0.577 nan 8.370 nan 0.000 0.804 167 C N 2.044 121.358 119.300 0.023 0.000 2.924 167 C HA 0.428 4.891 4.460 0.004 0.000 0.399 167 C C 0.109 175.106 174.990 0.012 0.000 1.795 167 C CA -0.960 58.069 59.018 0.019 0.000 1.685 167 C CB 1.789 29.541 27.740 0.020 0.000 2.218 167 C HN 0.583 nan 8.230 nan 0.000 0.474 168 D N 2.218 122.624 120.400 0.010 0.000 2.348 168 D HA 0.270 4.913 4.640 0.004 0.000 0.259 168 D C 0.161 176.466 176.300 0.007 0.000 1.296 168 D CA 1.182 55.187 54.000 0.007 0.000 0.931 168 D CB -0.072 40.731 40.800 0.006 0.000 1.067 168 D HN 1.061 nan 8.370 nan 0.000 0.503 169 T N 1.937 116.495 114.554 0.007 0.000 0.541 169 T HA -0.154 4.199 4.350 0.004 0.000 0.774 169 T C -2.562 172.144 174.700 0.010 0.000 0.992 169 T CA -0.350 61.755 62.100 0.007 0.000 4.077 169 T CB -0.694 68.177 68.868 0.005 0.000 2.303 169 T HN 0.448 nan 8.240 nan 0.000 0.398 170 P HA 0.378 nan 4.420 nan 0.000 0.530 170 P C -0.792 176.513 177.300 0.009 0.000 1.056 170 P CA 1.562 64.667 63.100 0.010 0.000 2.477 170 P CB 0.257 31.964 31.700 0.012 0.000 1.158 171 S N -0.353 115.354 115.700 0.012 0.000 3.564 171 S HA -0.027 4.445 4.470 0.004 0.000 0.823 171 S C 0.124 174.727 174.600 0.005 0.000 1.040 171 S CA 0.105 58.311 58.200 0.010 0.000 1.205 171 S CB -2.253 60.952 63.200 0.010 0.000 1.330 171 S HN 0.312 nan 8.310 nan 0.000 0.379 172 V N 0.203 120.120 119.914 0.004 0.000 3.613 172 V HA 0.669 4.791 4.120 0.004 0.000 0.283 172 V C 0.934 177.025 176.094 -0.005 0.000 1.052 172 V CA -0.278 62.022 62.300 0.000 0.000 0.937 172 V CB 0.504 32.327 31.823 0.001 0.000 1.241 172 V HN 1.004 nan 8.190 nan 0.000 0.429 173 D N 0.304 120.699 120.400 -0.008 0.000 2.343 173 D HA 0.105 4.747 4.640 0.004 0.000 0.255 173 D C 0.933 177.224 176.300 -0.015 0.000 1.187 173 D CA -0.319 53.673 54.000 -0.014 0.000 0.875 173 D CB 1.335 42.126 40.800 -0.014 0.000 1.136 173 D HN 0.373 nan 8.370 nan 0.000 0.469 174 L N 3.603 124.814 121.223 -0.019 0.000 2.265 174 L HA -0.097 4.246 4.340 0.004 0.000 0.215 174 L C 2.064 178.918 176.870 -0.026 0.000 1.117 174 L CA 1.054 55.882 54.840 -0.020 0.000 0.782 174 L CB -1.055 40.989 42.059 -0.026 0.000 0.914 174 L HN 0.595 nan 8.230 nan 0.000 0.441 175 E N -0.419 119.764 120.200 -0.029 0.000 2.265 175 E HA -0.143 4.209 4.350 0.004 0.000 0.196 175 E C 2.078 178.661 176.600 -0.027 0.000 0.996 175 E CA 0.730 57.111 56.400 -0.032 0.000 0.832 175 E CB 0.077 29.759 29.700 -0.031 0.000 0.756 175 E HN 0.522 nan 8.360 nan 0.000 0.491 176 M N 0.137 119.725 119.600 -0.020 0.000 2.558 176 M HA 0.022 4.505 4.480 0.004 0.000 0.255 176 M C 0.500 176.792 176.300 -0.013 0.000 1.113 176 M CA 0.307 55.598 55.300 -0.015 0.000 1.097 176 M CB 0.421 33.014 32.600 -0.010 0.000 1.426 176 M HN -0.136 nan 8.290 nan 0.000 0.488 177 I N 0.808 121.370 120.570 -0.014 0.000 2.532 177 I HA 0.067 4.240 4.170 0.004 0.000 0.292 177 I C 0.124 176.231 176.117 -0.017 0.000 1.014 177 I CA -0.543 60.753 61.300 -0.007 0.000 1.340 177 I CB 0.427 38.428 38.000 0.001 0.000 1.422 177 I HN 0.039 nan 8.210 nan 0.000 0.528 178 D N 3.109 123.505 120.400 -0.006 0.000 2.472 178 D HA 0.065 4.707 4.640 0.004 0.000 0.237 178 D C 1.371 177.641 176.300 -0.051 0.000 1.141 178 D CA -0.206 53.784 54.000 -0.016 0.000 0.875 178 D CB 1.270 42.084 40.800 0.024 0.000 1.192 178 D HN 0.361 nan 8.370 nan 0.000 0.450 179 V N 2.008 121.838 119.914 -0.140 0.000 2.282 179 V HA -0.315 3.807 4.120 0.004 0.000 0.249 179 V C 1.806 177.763 176.094 -0.228 0.000 1.057 179 V CA 1.880 64.035 62.300 -0.242 0.000 1.032 179 V CB -1.426 30.136 31.823 -0.435 0.000 0.645 179 V HN 0.698 nan 8.190 nan 0.000 0.447 180 H N -0.164 118.896 119.070 -0.017 0.000 2.456 180 H HA -0.011 4.540 4.556 -0.008 0.000 0.296 180 H C 2.248 177.599 175.328 0.039 0.000 1.079 180 H CA 1.478 57.529 56.048 0.004 0.000 1.322 180 H CB -0.045 29.720 29.762 0.005 0.000 1.388 180 H HN 0.338 nan 8.280 nan 0.000 0.538 181 V N 0.543 120.534 119.914 0.128 0.000 2.488 181 V HA -0.173 3.949 4.120 0.004 0.000 0.246 181 V C 2.196 178.353 176.094 0.104 0.000 1.046 181 V CA 1.198 63.561 62.300 0.105 0.000 1.053 181 V CB -0.292 31.575 31.823 0.073 0.000 0.679 181 V HN 0.376 nan 8.190 nan 0.000 0.458 182 L N 0.127 121.392 121.223 0.070 0.000 2.093 182 L HA -0.111 4.231 4.340 0.004 0.000 0.208 182 L C 2.734 179.709 176.870 0.175 0.000 1.085 182 L CA 1.443 56.331 54.840 0.080 0.000 0.755 182 L CB -0.777 41.286 42.059 0.006 0.000 0.904 182 L HN 0.353 nan 8.230 nan 0.000 0.435 183 A N -0.089 122.837 122.820 0.176 0.000 1.902 183 A HA -0.232 4.090 4.320 0.004 0.000 0.217 183 A C 1.930 179.794 177.584 0.467 0.000 1.181 183 A CA 2.040 54.283 52.037 0.344 0.000 0.623 183 A CB -0.474 18.646 19.000 0.200 0.000 0.818 183 A HN 0.325 nan 8.150 nan 0.000 0.443 184 D N -0.225 120.356 120.400 0.302 0.000 2.149 184 D HA 0.036 4.678 4.640 0.004 0.000 0.201 184 D C 2.219 178.659 176.300 0.233 0.000 0.972 184 D CA 1.369 55.516 54.000 0.246 0.000 0.835 184 D CB -0.348 40.552 40.800 0.166 0.000 0.966 184 D HN 0.400 nan 8.370 nan 0.000 0.476 185 A N 0.168 123.122 122.820 0.224 0.000 1.930 185 A HA -0.144 4.178 4.320 0.004 0.000 0.217 185 A C 2.058 179.803 177.584 0.268 0.000 1.175 185 A CA 0.801 52.958 52.037 0.200 0.000 0.627 185 A CB -0.875 18.217 19.000 0.154 0.000 0.815 185 A HN 0.252 nan 8.150 nan 0.000 0.443 186 F N 1.080 121.141 119.950 0.185 0.000 2.102 186 F HA -0.147 4.383 4.527 0.005 0.000 0.298 186 F C 2.124 178.083 175.800 0.264 0.000 1.105 186 F CA 2.155 60.273 58.000 0.197 0.000 1.239 186 F CB -0.213 38.944 39.000 0.261 0.000 0.991 186 F HN 0.132 nan 8.300 nan 0.000 0.474 187 K N -0.426 120.146 120.400 0.288 0.000 2.147 187 K HA -0.196 4.126 4.320 0.004 0.000 0.205 187 K C 2.209 178.855 176.600 0.077 0.000 1.049 187 K CA 1.113 57.498 56.287 0.164 0.000 0.936 187 K CB -0.293 32.331 32.500 0.207 0.000 0.722 187 K HN 0.058 nan 8.250 nan 0.000 0.446 188 R N 0.911 121.478 120.500 0.110 0.000 2.090 188 R HA -0.112 4.230 4.340 0.004 0.000 0.228 188 R C 1.916 178.242 176.300 0.044 0.000 1.110 188 R CA 1.230 57.372 56.100 0.071 0.000 0.973 188 R CB -0.843 29.512 30.300 0.092 0.000 0.869 188 R HN 0.335 nan 8.270 nan 0.000 0.440 189 Y N 0.538 120.805 120.300 -0.055 0.000 2.181 189 Y HA -0.155 4.397 4.550 0.004 0.000 0.288 189 Y C 1.856 177.677 175.900 -0.132 0.000 1.146 189 Y CA 1.889 59.935 58.100 -0.091 0.000 1.164 189 Y CB -0.209 38.184 38.460 -0.113 0.000 0.982 189 Y HN 0.009 nan 8.280 nan 0.000 0.515 190 L N -0.489 120.682 121.223 -0.086 0.000 2.093 190 L HA -0.214 4.128 4.340 0.004 0.000 0.208 190 L C 2.313 179.097 176.870 -0.144 0.000 1.085 190 L CA 1.109 55.862 54.840 -0.146 0.000 0.755 190 L CB -0.566 41.428 42.059 -0.108 0.000 0.904 190 L HN 0.284 nan 8.230 nan 0.000 0.435 191 L N -0.691 120.475 121.223 -0.095 0.000 2.217 191 L HA -0.135 4.207 4.340 0.004 0.000 0.211 191 L C 1.283 178.100 176.870 -0.088 0.000 1.107 191 L CA 0.719 55.516 54.840 -0.072 0.000 0.783 191 L CB -0.343 41.696 42.059 -0.034 0.000 0.919 191 L HN 0.194 nan 8.230 nan 0.000 0.442 192 D N -0.264 120.061 120.400 -0.126 0.000 2.328 192 D HA 0.194 4.836 4.640 0.004 0.000 0.221 192 D C 0.532 176.726 176.300 -0.176 0.000 1.072 192 D CA 0.191 54.116 54.000 -0.125 0.000 0.850 192 D CB 0.189 40.925 40.800 -0.108 0.000 0.922 192 D HN 0.143 nan 8.370 nan 0.000 0.516 193 L N 1.798 122.884 121.223 -0.228 0.000 2.397 193 L HA 0.144 4.486 4.340 0.004 0.000 0.271 193 L C -0.768 176.041 176.870 -0.101 0.000 1.148 193 L CA -1.318 53.389 54.840 -0.222 0.000 0.825 193 L CB 0.790 42.701 42.059 -0.248 0.000 1.117 193 L HN -0.121 nan 8.230 nan 0.000 0.456 194 P HA -0.117 nan 4.420 nan 0.000 0.215 194 P C -0.174 177.136 177.300 0.018 0.000 1.157 194 P CA 1.337 64.428 63.100 -0.015 0.000 0.868 194 P CB 0.219 31.917 31.700 -0.002 0.000 0.788 195 N N -0.192 118.546 118.700 0.065 0.000 2.321 195 N HA 0.296 5.039 4.740 0.004 0.000 0.299 195 N C -2.553 173.031 175.510 0.124 0.000 1.048 195 N CA -1.865 51.250 53.050 0.109 0.000 0.836 195 N CB 1.496 40.086 38.487 0.173 0.000 1.269 195 N HN 0.028 nan 8.380 nan 0.000 0.486 196 P HA 0.012 nan 4.420 nan 0.000 0.271 196 P C 1.127 178.490 177.300 0.105 0.000 1.244 196 P CA -0.319 62.803 63.100 0.035 0.000 0.793 196 P CB 0.944 32.637 31.700 -0.012 0.000 0.984 197 V N 0.436 120.358 119.914 0.013 0.000 2.392 197 V HA -0.186 3.936 4.120 0.004 0.000 0.249 197 V C 1.407 177.581 176.094 0.134 0.000 1.059 197 V CA 1.746 64.071 62.300 0.041 0.000 1.051 197 V CB -0.801 30.994 31.823 -0.046 0.000 0.658 197 V HN 0.410 nan 8.190 nan 0.000 0.455 198 I N 1.515 122.082 120.570 -0.006 0.000 2.337 198 I HA 0.300 4.473 4.170 0.004 0.000 0.285 198 I C -2.406 173.763 176.117 0.087 0.000 1.041 198 I CA -2.059 59.237 61.300 -0.007 0.000 1.199 198 I CB 1.230 39.043 38.000 -0.311 0.000 1.370 198 I HN 0.087 nan 8.210 nan 0.000 0.470 199 P HA -0.065 nan 4.420 nan 0.000 0.267 199 P C 0.664 178.041 177.300 0.128 0.000 1.201 199 P CA 0.126 63.253 63.100 0.045 0.000 0.775 199 P CB 0.832 32.462 31.700 -0.117 0.000 0.854 200 A N 2.996 125.892 122.820 0.126 0.000 1.972 200 A HA -0.161 4.161 4.320 0.004 0.000 0.219 200 A C 2.121 179.824 177.584 0.199 0.000 1.169 200 A CA 2.091 54.253 52.037 0.209 0.000 0.635 200 A CB -1.534 17.556 19.000 0.149 0.000 0.810 200 A HN 0.567 nan 8.150 nan 0.000 0.446 201 A N -0.620 122.262 122.820 0.104 0.000 1.930 201 A HA 0.044 4.366 4.320 0.004 0.000 0.217 201 A C 2.217 179.848 177.584 0.079 0.000 1.175 201 A CA 1.667 53.744 52.037 0.068 0.000 0.627 201 A CB -0.783 18.230 19.000 0.020 0.000 0.815 201 A HN 0.349 nan 8.150 nan 0.000 0.443 202 V N -1.233 118.745 119.914 0.106 0.000 2.270 202 V HA -0.272 3.851 4.120 0.004 0.000 0.245 202 V C 2.378 178.585 176.094 0.188 0.000 1.043 202 V CA 2.106 64.481 62.300 0.125 0.000 1.014 202 V CB -1.064 30.842 31.823 0.138 0.000 0.645 202 V HN 0.735 nan 8.190 nan 0.000 0.447 203 Y N 0.950 121.356 120.300 0.177 0.000 2.165 203 Y HA -0.277 4.276 4.550 0.005 0.000 0.286 203 Y C 2.862 178.838 175.900 0.128 0.000 1.155 203 Y CA 1.896 60.131 58.100 0.224 0.000 1.164 203 Y CB -0.652 37.989 38.460 0.303 0.000 0.978 203 Y HN 0.203 nan 8.280 nan 0.000 0.513 204 S N -0.195 115.444 115.700 -0.100 0.000 2.356 204 S HA -0.205 4.267 4.470 0.004 0.000 0.223 204 S C 1.962 176.486 174.600 -0.127 0.000 1.032 204 S CA 1.651 59.748 58.200 -0.173 0.000 1.005 204 S CB -0.387 62.811 63.200 -0.002 0.000 0.867 204 S HN 0.681 nan 8.310 nan 0.000 0.449 205 E N 0.162 120.335 120.200 -0.044 0.000 2.150 205 E HA -0.084 4.269 4.350 0.004 0.000 0.193 205 E C 2.152 178.747 176.600 -0.009 0.000 0.985 205 E CA 0.894 57.283 56.400 -0.018 0.000 0.814 205 E CB -0.148 29.556 29.700 0.006 0.000 0.752 205 E HN 0.499 nan 8.360 nan 0.000 0.466 206 M N 0.417 120.004 119.600 -0.021 0.000 2.159 206 M HA -0.148 4.334 4.480 0.004 0.000 0.263 206 M C 2.265 178.605 176.300 0.067 0.000 1.063 206 M CA 1.054 56.363 55.300 0.015 0.000 1.110 206 M CB -0.585 31.979 32.600 -0.059 0.000 1.374 206 M HN 0.121 nan 8.290 nan 0.000 0.411 207 I N 0.123 120.629 120.570 -0.106 0.000 2.252 207 I HA -0.187 3.986 4.170 0.004 0.000 0.245 207 I C 2.543 178.633 176.117 -0.045 0.000 1.102 207 I CA 1.744 62.981 61.300 -0.106 0.000 1.385 207 I CB -1.524 36.315 38.000 -0.269 0.000 1.064 207 I HN 0.322 nan 8.210 nan 0.000 0.414 208 S N 0.034 115.707 115.700 -0.045 0.000 2.501 208 S HA 0.011 4.483 4.470 0.004 0.000 0.220 208 S C 1.684 176.284 174.600 -0.000 0.000 0.997 208 S CA 0.188 58.373 58.200 -0.026 0.000 0.919 208 S CB -0.182 62.999 63.200 -0.031 0.000 0.778 208 S HN 0.244 nan 8.310 nan 0.000 0.523 209 L N 1.198 122.441 121.223 0.033 0.000 2.585 209 L HA 0.542 4.884 4.340 0.004 0.000 0.226 209 L C 2.419 179.329 176.870 0.067 0.000 1.113 209 L CA 0.277 55.148 54.840 0.052 0.000 0.876 209 L CB -0.935 41.167 42.059 0.073 0.000 1.072 209 L HN 0.369 nan 8.230 nan 0.000 0.468 210 A N 0.951 123.810 122.820 0.065 0.000 1.892 210 A HA -0.153 4.169 4.320 0.004 0.000 0.218 210 A C -0.065 177.451 177.584 -0.113 0.000 1.188 210 A CA 1.976 53.974 52.037 -0.065 0.000 0.631 210 A CB -1.853 17.073 19.000 -0.124 0.000 0.822 210 A HN 0.361 nan 8.150 nan 0.000 0.447 211 P HA -0.118 nan 4.420 nan 0.000 0.219 211 P C 0.876 178.149 177.300 -0.044 0.000 1.146 211 P CA 1.319 64.382 63.100 -0.062 0.000 0.808 211 P CB -0.080 31.593 31.700 -0.045 0.000 0.779 212 E N -1.033 119.153 120.200 -0.023 0.000 2.481 212 E HA 0.042 4.394 4.350 0.004 0.000 0.195 212 E C 0.064 176.661 176.600 -0.006 0.000 1.047 212 E CA 0.047 56.441 56.400 -0.010 0.000 0.867 212 E CB 0.142 29.846 29.700 0.006 0.000 0.858 212 E HN 0.073 nan 8.360 nan 0.000 0.513 213 V N 2.240 122.145 119.914 -0.016 0.000 2.432 213 V HA -0.024 4.098 4.120 0.004 0.000 0.275 213 V C 0.625 176.693 176.094 -0.043 0.000 1.043 213 V CA -0.086 62.211 62.300 -0.006 0.000 0.925 213 V CB 1.483 33.327 31.823 0.035 0.000 0.985 213 V HN 0.109 nan 8.190 nan 0.000 0.466 214 Q N 2.867 122.659 119.800 -0.014 0.000 2.212 214 Q HA 0.098 4.440 4.340 0.004 0.000 0.199 214 Q C 0.816 176.808 176.000 -0.014 0.000 0.950 214 Q CA 0.712 56.506 55.803 -0.016 0.000 0.863 214 Q CB 0.025 28.762 28.738 -0.000 0.000 0.944 214 Q HN 0.862 nan 8.270 nan 0.000 0.465 215 S N -2.232 113.470 115.700 0.004 0.000 2.651 215 S HA 0.465 4.937 4.470 0.004 0.000 0.279 215 S C 0.571 175.195 174.600 0.040 0.000 1.148 215 S CA -0.292 57.916 58.200 0.013 0.000 0.837 215 S CB 1.269 64.484 63.200 0.025 0.000 1.138 215 S HN -0.040 nan 8.310 nan 0.000 0.478 216 S N 0.124 115.852 115.700 0.047 0.000 2.368 216 S HA -0.171 4.301 4.470 0.004 0.000 0.225 216 S C 1.664 176.342 174.600 0.131 0.000 1.030 216 S CA 2.088 60.343 58.200 0.093 0.000 0.999 216 S CB -0.787 62.455 63.200 0.069 0.000 0.844 216 S HN 0.811 nan 8.310 nan 0.000 0.459 217 E N 1.075 121.331 120.200 0.093 0.000 2.110 217 E HA -0.134 4.218 4.350 0.004 0.000 0.193 217 E C 1.878 178.542 176.600 0.108 0.000 0.988 217 E CA 1.736 58.192 56.400 0.094 0.000 0.804 217 E CB -0.327 29.413 29.700 0.067 0.000 0.745 217 E HN 0.720 nan 8.360 nan 0.000 0.458 218 E N -1.064 119.199 120.200 0.106 0.000 2.150 218 E HA -0.185 4.168 4.350 0.004 0.000 0.193 218 E C 1.649 178.361 176.600 0.187 0.000 0.985 218 E CA 0.813 57.280 56.400 0.112 0.000 0.814 218 E CB -0.249 29.502 29.700 0.085 0.000 0.752 218 E HN 0.320 nan 8.360 nan 0.000 0.466 219 Y N 1.185 121.510 120.300 0.042 0.000 2.242 219 Y HA -0.148 4.404 4.550 0.004 0.000 0.291 219 Y C 1.904 177.853 175.900 0.080 0.000 1.137 219 Y CA 0.803 58.935 58.100 0.054 0.000 1.181 219 Y CB -0.156 38.335 38.460 0.051 0.000 0.989 219 Y HN -0.031 nan 8.280 nan 0.000 0.527 220 I N -0.375 120.295 120.570 0.168 0.000 2.179 220 I HA -0.340 3.833 4.170 0.004 0.000 0.242 220 I C 2.257 178.417 176.117 0.072 0.000 1.088 220 I CA 1.292 62.654 61.300 0.104 0.000 1.357 220 I CB -0.393 37.683 38.000 0.127 0.000 1.051 220 I HN 0.156 nan 8.210 nan 0.000 0.409 221 Q N 0.067 119.911 119.800 0.073 0.000 2.224 221 Q HA -0.170 4.172 4.340 0.004 0.000 0.203 221 Q C 2.228 178.236 176.000 0.012 0.000 0.970 221 Q CA 1.221 57.047 55.803 0.039 0.000 0.865 221 Q CB -0.549 28.212 28.738 0.037 0.000 0.922 221 Q HN 0.411 nan 8.270 nan 0.000 0.445 222 L N 0.609 121.847 121.223 0.025 0.000 2.046 222 L HA -0.133 4.210 4.340 0.004 0.000 0.208 222 L C 2.113 178.967 176.870 -0.027 0.000 1.077 222 L CA 1.193 56.037 54.840 0.007 0.000 0.747 222 L CB -0.823 41.265 42.059 0.048 0.000 0.896 222 L HN 0.197 nan 8.230 nan 0.000 0.432 223 L N -0.231 120.966 121.223 -0.043 0.000 1.989 223 L HA -0.244 4.098 4.340 0.004 0.000 0.211 223 L C 2.468 179.345 176.870 0.011 0.000 1.071 223 L CA 1.930 56.773 54.840 0.005 0.000 0.749 223 L CB -0.735 41.356 42.059 0.053 0.000 0.890 223 L HN 0.238 nan 8.230 nan 0.000 0.431 224 K N -0.413 119.971 120.400 -0.027 0.000 2.103 224 K HA -0.249 4.073 4.320 0.004 0.000 0.207 224 K C 2.204 178.652 176.600 -0.254 0.000 1.048 224 K CA 1.785 57.955 56.287 -0.195 0.000 0.930 224 K CB -0.237 32.136 32.500 -0.211 0.000 0.716 224 K HN 0.399 nan 8.250 nan 0.000 0.444 225 K N 0.875 121.190 120.400 -0.141 0.000 2.001 225 K HA -0.143 4.180 4.320 0.004 0.000 0.208 225 K C 2.105 178.649 176.600 -0.094 0.000 1.048 225 K CA 0.850 57.065 56.287 -0.120 0.000 0.932 225 K CB 0.005 32.466 32.500 -0.065 0.000 0.715 225 K HN -0.085 nan 8.250 nan 0.000 0.437 226 L N 1.635 122.826 121.223 -0.053 0.000 2.017 226 L HA -0.114 4.228 4.340 0.004 0.000 0.208 226 L C 2.323 179.184 176.870 -0.016 0.000 1.073 226 L CA 1.432 56.258 54.840 -0.023 0.000 0.745 226 L CB -0.623 41.439 42.059 0.005 0.000 0.894 226 L HN 0.308 nan 8.230 nan 0.000 0.432 227 I N -0.965 119.607 120.570 0.003 0.000 2.614 227 I HA -0.254 3.918 4.170 0.004 0.000 0.258 227 I C 1.754 177.886 176.117 0.026 0.000 1.189 227 I CA 0.913 62.250 61.300 0.061 0.000 1.462 227 I CB -0.017 38.094 38.000 0.184 0.000 1.092 227 I HN 0.191 nan 8.210 nan 0.000 0.442 228 R N 0.288 120.728 120.500 -0.099 0.000 2.391 228 R HA 0.121 4.463 4.340 0.004 0.000 0.249 228 R C 0.842 177.085 176.300 -0.095 0.000 0.957 228 R CA -0.020 55.998 56.100 -0.136 0.000 1.093 228 R CB -0.004 30.098 30.300 -0.331 0.000 1.156 228 R HN 0.304 nan 8.270 nan 0.000 0.526 229 S N 1.094 116.756 115.700 -0.062 0.000 2.566 229 S HA 0.050 4.523 4.470 0.004 0.000 0.280 229 S C -1.389 173.180 174.600 -0.051 0.000 1.343 229 S CA -1.136 57.031 58.200 -0.055 0.000 1.036 229 S CB 0.744 63.920 63.200 -0.041 0.000 0.866 229 S HN -0.048 nan 8.310 nan 0.000 0.526 230 P HA 0.048 nan 4.420 nan 0.000 0.225 230 P C 0.718 177.997 177.300 -0.035 0.000 1.148 230 P CA 0.795 63.868 63.100 -0.045 0.000 0.779 230 P CB -0.046 31.630 31.700 -0.041 0.000 0.780 231 S N -1.014 114.664 115.700 -0.037 0.000 2.605 231 S HA 0.151 4.623 4.470 0.004 0.000 0.217 231 S C 0.686 175.252 174.600 -0.057 0.000 0.958 231 S CA 0.079 58.255 58.200 -0.039 0.000 0.919 231 S CB -0.113 63.064 63.200 -0.038 0.000 0.780 231 S HN 0.011 nan 8.310 nan 0.000 0.507 232 I N 3.315 123.852 120.570 -0.056 0.000 2.355 232 I HA 0.383 4.555 4.170 0.004 0.000 0.288 232 I C -2.722 173.402 176.117 0.010 0.000 0.999 232 I CA -3.060 58.184 61.300 -0.094 0.000 1.163 232 I CB 0.811 38.749 38.000 -0.103 0.000 1.316 232 I HN -0.162 nan 8.210 nan 0.000 0.454 233 P HA 0.007 nan 4.420 nan 0.000 0.267 233 P C 0.862 178.340 177.300 0.297 0.000 1.200 233 P CA 0.096 63.295 63.100 0.165 0.000 0.772 233 P CB 0.634 32.446 31.700 0.188 0.000 0.855 234 H N 1.843 120.981 119.070 0.113 0.000 2.457 234 H HA -0.149 4.410 4.556 0.004 0.000 0.297 234 H C 1.424 176.855 175.328 0.173 0.000 1.092 234 H CA 1.853 57.992 56.048 0.151 0.000 1.309 234 H CB -0.194 29.626 29.762 0.097 0.000 1.382 234 H HN 0.396 nan 8.280 nan 0.000 0.535 235 Q N -1.029 118.815 119.800 0.074 0.000 2.181 235 Q HA -0.163 4.179 4.340 0.004 0.000 0.205 235 Q C 1.840 177.880 176.000 0.066 0.000 0.980 235 Q CA 1.653 57.390 55.803 -0.110 0.000 0.862 235 Q CB -0.336 28.127 28.738 -0.458 0.000 0.905 235 Q HN 0.574 nan 8.270 nan 0.000 0.429 236 Y N -1.091 119.290 120.300 0.135 0.000 2.133 236 Y HA -0.248 4.305 4.550 0.004 0.000 0.287 236 Y C 2.011 178.029 175.900 0.197 0.000 1.134 236 Y CA 1.333 59.522 58.100 0.148 0.000 1.133 236 Y CB -0.593 37.947 38.460 0.134 0.000 0.987 236 Y HN 0.328 nan 8.280 nan 0.000 0.502 237 W N 0.659 122.100 121.300 0.235 0.000 2.355 237 W HA -0.209 4.454 4.660 0.005 0.000 0.309 237 W C 1.600 178.172 176.519 0.088 0.000 1.206 237 W CA 1.448 58.891 57.345 0.164 0.000 1.284 237 W CB -0.519 29.080 29.460 0.232 0.000 1.145 237 W HN 0.122 nan 8.180 nan 0.000 0.502 238 L N 0.715 121.855 121.223 -0.137 0.000 2.042 238 L HA -0.268 4.075 4.340 0.004 0.000 0.210 238 L C 2.538 179.296 176.870 -0.187 0.000 1.076 238 L CA 2.054 56.751 54.840 -0.240 0.000 0.749 238 L CB -1.289 40.721 42.059 -0.081 0.000 0.893 238 L HN -0.092 nan 8.230 nan 0.000 0.432 239 T N -0.011 114.499 114.554 -0.074 0.000 2.737 239 T HA -0.173 4.179 4.350 0.004 0.000 0.265 239 T C 1.821 176.444 174.700 -0.128 0.000 1.038 239 T CA 1.214 63.256 62.100 -0.096 0.000 1.144 239 T CB -0.256 68.576 68.868 -0.060 0.000 0.866 239 T HN 0.117 nan 8.240 nan 0.000 0.434 240 L N 1.231 122.361 121.223 -0.155 0.000 2.042 240 L HA -0.084 4.259 4.340 0.004 0.000 0.210 240 L C 2.446 179.117 176.870 -0.333 0.000 1.076 240 L CA 1.748 56.472 54.840 -0.193 0.000 0.749 240 L CB -0.721 41.276 42.059 -0.104 0.000 0.893 240 L HN 0.091 nan 8.230 nan 0.000 0.432 241 Q N -1.387 118.089 119.800 -0.540 0.000 2.084 241 Q HA -0.260 4.083 4.340 0.004 0.000 0.202 241 Q C 2.236 178.063 176.000 -0.288 0.000 0.978 241 Q CA 2.095 57.587 55.803 -0.519 0.000 0.844 241 Q CB -0.663 27.693 28.738 -0.637 0.000 0.898 241 Q HN 0.679 nan 8.270 nan 0.000 0.426 242 Y N 0.968 121.065 120.300 -0.338 0.000 2.181 242 Y HA -0.210 4.343 4.550 0.004 0.000 0.288 242 Y C 2.079 177.798 175.900 -0.302 0.000 1.146 242 Y CA 1.384 59.313 58.100 -0.285 0.000 1.164 242 Y CB -0.196 38.089 38.460 -0.292 0.000 0.982 242 Y HN 0.026 nan 8.280 nan 0.000 0.515 243 L N -0.774 120.267 121.223 -0.303 0.000 2.056 243 L HA -0.221 4.122 4.340 0.004 0.000 0.207 243 L C 2.408 178.790 176.870 -0.812 0.000 1.078 243 L CA 0.987 55.469 54.840 -0.598 0.000 0.749 243 L CB -0.635 41.118 42.059 -0.510 0.000 0.901 243 L HN 0.259 nan 8.230 nan 0.000 0.433 244 L N -0.205 120.772 121.223 -0.409 0.000 2.042 244 L HA -0.243 4.100 4.340 0.004 0.000 0.210 244 L C 2.657 179.453 176.870 -0.122 0.000 1.076 244 L CA 1.469 56.214 54.840 -0.158 0.000 0.749 244 L CB -0.482 41.532 42.059 -0.074 0.000 0.893 244 L HN 0.240 nan 8.230 nan 0.000 0.432 245 K N -1.037 119.240 120.400 -0.205 0.000 2.097 245 K HA -0.245 4.077 4.320 0.004 0.000 0.206 245 K C 2.095 178.623 176.600 -0.121 0.000 1.049 245 K CA 1.576 57.783 56.287 -0.135 0.000 0.933 245 K CB -0.293 32.071 32.500 -0.227 0.000 0.717 245 K HN 0.326 nan 8.250 nan 0.000 0.442 246 H N 0.315 119.135 119.070 -0.417 0.000 2.326 246 H HA -0.096 4.461 4.556 0.003 0.000 0.301 246 H C 1.620 176.875 175.328 -0.122 0.000 1.081 246 H CA 1.663 57.486 56.048 -0.374 0.000 1.334 246 H CB -0.126 29.303 29.762 -0.554 0.000 1.385 246 H HN 0.032 nan 8.280 nan 0.000 0.504 247 F N -0.486 119.325 119.950 -0.232 0.000 2.171 247 F HA -0.058 4.472 4.527 0.004 0.000 0.300 247 F C 2.341 178.091 175.800 -0.083 0.000 1.090 247 F CA 0.811 58.684 58.000 -0.213 0.000 1.293 247 F CB -1.412 37.532 39.000 -0.092 0.000 1.013 247 F HN 0.234 nan 8.300 nan 0.000 0.486 248 F N 1.291 121.266 119.950 0.041 0.000 2.113 248 F HA -0.151 4.381 4.527 0.008 0.000 0.297 248 F C 2.444 178.239 175.800 -0.009 0.000 1.103 248 F CA 1.834 59.852 58.000 0.030 0.000 1.248 248 F CB -0.547 38.469 39.000 0.026 0.000 0.999 248 F HN -0.094 nan 8.300 nan 0.000 0.475 249 K N 0.470 120.829 120.400 -0.068 0.000 2.032 249 K HA -0.199 4.123 4.320 0.004 0.000 0.209 249 K C 2.141 178.615 176.600 -0.210 0.000 1.048 249 K CA 2.108 58.301 56.287 -0.156 0.000 0.927 249 K CB -0.451 32.009 32.500 -0.067 0.000 0.712 249 K HN 0.399 nan 8.250 nan 0.000 0.441 250 L N 0.974 122.080 121.223 -0.195 0.000 2.042 250 L HA -0.191 4.151 4.340 0.004 0.000 0.210 250 L C 2.625 179.411 176.870 -0.140 0.000 1.076 250 L CA 1.635 56.381 54.840 -0.157 0.000 0.749 250 L CB -0.667 41.314 42.059 -0.131 0.000 0.893 250 L HN 0.374 nan 8.230 nan 0.000 0.432 251 S N -1.286 114.314 115.700 -0.167 0.000 2.447 251 S HA -0.155 4.318 4.470 0.004 0.000 0.233 251 S C 1.876 176.340 174.600 -0.228 0.000 1.006 251 S CA 0.467 58.572 58.200 -0.158 0.000 0.957 251 S CB -0.202 62.925 63.200 -0.121 0.000 0.773 251 S HN 0.371 nan 8.310 nan 0.000 0.507 252 Q N 1.328 120.927 119.800 -0.335 0.000 2.224 252 Q HA 0.047 4.390 4.340 0.004 0.000 0.203 252 Q C 0.983 176.893 176.000 -0.150 0.000 0.970 252 Q CA 1.290 56.924 55.803 -0.281 0.000 0.865 252 Q CB -0.924 27.633 28.738 -0.302 0.000 0.922 252 Q HN 0.638 nan 8.270 nan 0.000 0.445 253 T N -0.403 114.077 114.554 -0.124 0.000 3.248 253 T HA 0.137 4.489 4.350 0.004 0.000 0.271 253 T C 1.338 176.001 174.700 -0.062 0.000 1.005 253 T CA -0.028 62.024 62.100 -0.080 0.000 0.902 253 T CB 0.236 69.061 68.868 -0.072 0.000 1.102 253 T HN 0.066 nan 8.240 nan 0.000 0.548 254 S N 2.028 117.689 115.700 -0.065 0.000 2.400 254 S HA -0.156 4.317 4.470 0.004 0.000 0.232 254 S C 2.404 176.987 174.600 -0.029 0.000 1.025 254 S CA 1.793 59.967 58.200 -0.044 0.000 0.993 254 S CB -0.232 62.940 63.200 -0.047 0.000 0.808 254 S HN 0.767 nan 8.310 nan 0.000 0.478 255 S N 1.288 116.970 115.700 -0.030 0.000 2.359 255 S HA -0.160 4.312 4.470 0.004 0.000 0.223 255 S C 1.766 176.355 174.600 -0.018 0.000 1.039 255 S CA 1.150 59.338 58.200 -0.021 0.000 1.042 255 S CB -0.447 62.740 63.200 -0.021 0.000 0.915 255 S HN 0.532 nan 8.310 nan 0.000 0.439 256 K N 2.042 122.428 120.400 -0.023 0.000 1.991 256 K HA 0.000 4.323 4.320 0.004 0.000 0.208 256 K C 2.156 178.745 176.600 -0.018 0.000 1.038 256 K CA 1.380 57.654 56.287 -0.021 0.000 0.943 256 K CB -0.411 32.073 32.500 -0.027 0.000 0.736 256 K HN 0.586 nan 8.250 nan 0.000 0.440 257 N N 1.510 120.196 118.700 -0.023 0.000 2.512 257 N HA -0.113 4.630 4.740 0.004 0.000 0.183 257 N C 0.459 175.968 175.510 -0.002 0.000 1.073 257 N CA 0.785 53.825 53.050 -0.017 0.000 0.911 257 N CB -0.400 38.071 38.487 -0.028 0.000 0.964 257 N HN 0.277 nan 8.380 nan 0.000 0.447 258 L N -2.230 118.990 121.223 -0.005 0.000 4.696 258 L HA -0.211 4.131 4.340 0.004 0.000 0.425 258 L C -0.750 176.126 176.870 0.011 0.000 1.115 258 L CA 0.290 55.132 54.840 0.003 0.000 0.996 258 L CB -2.118 39.946 42.059 0.008 0.000 2.077 258 L HN 0.250 nan 8.230 nan 0.000 0.792 259 L N 2.335 123.565 121.223 0.011 0.000 2.315 259 L HA 0.263 4.605 4.340 0.004 0.000 0.278 259 L C 0.724 177.597 176.870 0.004 0.000 1.088 259 L CA -0.343 54.512 54.840 0.025 0.000 0.899 259 L CB 0.408 42.499 42.059 0.054 0.000 1.277 259 L HN 0.253 nan 8.230 nan 0.000 0.431 260 N N 1.684 120.388 118.700 0.006 0.000 2.434 260 N HA 0.304 5.047 4.740 0.004 0.000 0.266 260 N C 0.996 176.517 175.510 0.018 0.000 1.223 260 N CA -0.139 52.914 53.050 0.004 0.000 0.972 260 N CB 0.994 39.485 38.487 0.007 0.000 1.207 260 N HN 0.309 nan 8.380 nan 0.000 0.525 261 A N 0.096 122.938 122.820 0.038 0.000 1.986 261 A HA -0.251 4.071 4.320 0.004 0.000 0.220 261 A C 2.163 179.777 177.584 0.051 0.000 1.171 261 A CA 1.849 53.926 52.037 0.066 0.000 0.640 261 A CB -0.753 18.312 19.000 0.108 0.000 0.811 261 A HN 0.712 nan 8.150 nan 0.000 0.451 262 R N -0.196 120.330 120.500 0.043 0.000 2.066 262 R HA -0.034 4.309 4.340 0.004 0.000 0.232 262 R C 1.887 178.205 176.300 0.029 0.000 1.131 262 R CA 2.026 58.152 56.100 0.042 0.000 0.955 262 R CB -1.273 29.048 30.300 0.036 0.000 0.851 262 R HN 0.233 nan 8.270 nan 0.000 0.432 263 V N 0.892 120.817 119.914 0.018 0.000 2.295 263 V HA -0.224 3.899 4.120 0.004 0.000 0.246 263 V C 2.360 178.450 176.094 -0.008 0.000 1.049 263 V CA 1.937 64.242 62.300 0.009 0.000 1.024 263 V CB -0.435 31.397 31.823 0.015 0.000 0.648 263 V HN 0.296 nan 8.190 nan 0.000 0.447 264 L N -0.388 120.824 121.223 -0.017 0.000 2.131 264 L HA -0.165 4.178 4.340 0.004 0.000 0.210 264 L C 2.661 179.478 176.870 -0.090 0.000 1.092 264 L CA 1.793 56.587 54.840 -0.076 0.000 0.759 264 L CB -0.513 41.423 42.059 -0.203 0.000 0.903 264 L HN 0.379 nan 8.230 nan 0.000 0.435 265 S N -0.378 115.308 115.700 -0.023 0.000 2.371 265 S HA -0.164 4.308 4.470 0.004 0.000 0.224 265 S C 1.818 176.456 174.600 0.062 0.000 1.029 265 S CA 1.069 59.299 58.200 0.049 0.000 0.978 265 S CB -0.041 63.225 63.200 0.110 0.000 0.833 265 S HN 0.414 nan 8.310 nan 0.000 0.466 266 E N 0.359 120.582 120.200 0.038 0.000 2.118 266 E HA -0.117 4.235 4.350 0.004 0.000 0.195 266 E C 1.904 178.485 176.600 -0.032 0.000 0.992 266 E CA 1.476 57.897 56.400 0.035 0.000 0.804 266 E CB -0.183 29.530 29.700 0.022 0.000 0.741 266 E HN 0.585 nan 8.360 nan 0.000 0.458 267 I N -0.467 120.018 120.570 -0.142 0.000 2.235 267 I HA -0.190 3.982 4.170 0.004 0.000 0.241 267 I C 1.623 177.434 176.117 -0.509 0.000 1.085 267 I CA 0.993 62.069 61.300 -0.372 0.000 1.378 267 I CB -0.049 37.580 38.000 -0.618 0.000 1.076 267 I HN 0.031 nan 8.210 nan 0.000 0.415 268 F N 0.075 119.933 119.950 -0.154 0.000 2.698 268 F HA 0.045 4.572 4.527 0.001 0.000 0.295 268 F C 2.598 178.348 175.800 -0.082 0.000 1.124 268 F CA 0.329 58.250 58.000 -0.132 0.000 1.426 268 F CB -0.487 38.385 39.000 -0.214 0.000 1.120 268 F HN -0.117 nan 8.300 nan 0.000 0.583 269 S N 0.989 116.751 115.700 0.102 0.000 2.359 269 S HA -0.130 4.342 4.470 0.004 0.000 0.224 269 S C -0.490 173.952 174.600 -0.263 0.000 1.035 269 S CA 1.547 59.808 58.200 0.100 0.000 1.018 269 S CB -1.206 62.173 63.200 0.299 0.000 0.876 269 S HN 0.207 nan 8.310 nan 0.000 0.448 270 P HA -0.068 nan 4.420 nan 0.000 0.218 270 P C 1.216 178.314 177.300 -0.336 0.000 1.148 270 P CA 1.283 64.097 63.100 -0.476 0.000 0.822 270 P CB -0.126 31.567 31.700 -0.010 0.000 0.784 271 M N -2.055 117.444 119.600 -0.168 0.000 2.334 271 M HA 0.012 4.494 4.480 0.004 0.000 0.266 271 M C 1.976 178.207 176.300 -0.116 0.000 1.082 271 M CA 1.220 56.459 55.300 -0.101 0.000 1.141 271 M CB -0.558 32.038 32.600 -0.007 0.000 1.380 271 M HN -0.105 nan 8.290 nan 0.000 0.440 272 L N -1.279 119.862 121.223 -0.137 0.000 2.131 272 L HA -0.066 4.276 4.340 0.004 0.000 0.206 272 L C 1.795 178.469 176.870 -0.327 0.000 1.087 272 L CA 1.081 55.793 54.840 -0.213 0.000 0.767 272 L CB -0.311 41.586 42.059 -0.271 0.000 0.917 272 L HN 0.195 nan 8.230 nan 0.000 0.441 273 F N -0.952 118.804 119.950 -0.323 0.000 2.656 273 F HA 0.207 4.736 4.527 0.003 0.000 0.291 273 F C 0.909 176.454 175.800 -0.425 0.000 1.122 273 F CA -0.217 57.567 58.000 -0.361 0.000 1.427 273 F CB 0.192 38.864 39.000 -0.548 0.000 1.125 273 F HN -0.131 nan 8.300 nan 0.000 0.583 274 R N 0.495 120.851 120.500 -0.239 0.000 3.261 274 R HA -0.173 4.169 4.340 0.004 0.000 0.257 274 R C -1.148 175.082 176.300 -0.117 0.000 1.014 274 R CA -0.199 55.806 56.100 -0.158 0.000 0.681 274 R CB -2.221 28.030 30.300 -0.081 0.000 1.155 274 R HN -0.007 nan 8.270 nan 0.000 0.424 275 F N 0.010 119.882 119.950 -0.130 0.000 2.569 275 F HA -0.063 4.466 4.527 0.003 0.000 0.395 275 F C 1.835 177.589 175.800 -0.076 0.000 1.028 275 F CA 0.526 58.426 58.000 -0.167 0.000 1.158 275 F CB 0.694 39.653 39.000 -0.068 0.000 1.023 275 F HN 0.057 nan 8.300 nan 0.000 0.547 276 S N 2.338 118.119 115.700 0.134 0.000 2.338 276 S HA 0.381 4.853 4.470 0.004 0.000 0.197 276 S C 1.001 175.661 174.600 0.100 0.000 0.990 276 S CA 0.607 58.867 58.200 0.101 0.000 0.920 276 S CB 0.055 63.308 63.200 0.088 0.000 0.903 276 S HN 0.594 nan 8.310 nan 0.000 0.542 277 A N 1.030 123.912 122.820 0.104 0.000 3.248 277 A HA 0.768 5.090 4.320 0.004 0.000 0.315 277 A C -0.058 177.558 177.584 0.054 0.000 0.974 277 A CA -0.503 51.573 52.037 0.065 0.000 0.939 277 A CB -0.162 18.869 19.000 0.052 0.000 1.061 277 A HN 0.463 nan 8.150 nan 0.000 0.481 278 A N 1.073 123.907 122.820 0.023 0.000 2.371 278 A HA 0.619 4.941 4.320 0.004 0.000 0.257 278 A C 0.962 178.483 177.584 -0.105 0.000 1.089 278 A CA 0.348 52.360 52.037 -0.041 0.000 0.794 278 A CB 0.112 18.986 19.000 -0.211 0.000 1.029 278 A HN 1.527 nan 8.150 nan 0.000 0.488 279 S N 1.783 117.430 115.700 -0.089 0.000 2.603 279 S HA 0.220 4.692 4.470 0.004 0.000 0.268 279 S C 1.119 175.647 174.600 -0.120 0.000 1.317 279 S CA 0.121 58.270 58.200 -0.084 0.000 1.012 279 S CB 1.007 64.171 63.200 -0.061 0.000 0.926 279 S HN 0.684 nan 8.310 nan 0.000 0.539 280 S N 1.405 117.051 115.700 -0.091 0.000 2.370 280 S HA -0.136 4.336 4.470 0.004 0.000 0.226 280 S C 1.367 175.916 174.600 -0.085 0.000 1.033 280 S CA 1.652 59.800 58.200 -0.087 0.000 1.011 280 S CB -0.614 62.553 63.200 -0.056 0.000 0.852 280 S HN 0.862 nan 8.310 nan 0.000 0.457 281 D N 1.038 121.395 120.400 -0.072 0.000 2.194 281 D HA -0.006 4.636 4.640 0.004 0.000 0.204 281 D C 1.423 177.680 176.300 -0.072 0.000 0.964 281 D CA 0.683 54.645 54.000 -0.063 0.000 0.846 281 D CB -0.640 40.125 40.800 -0.058 0.000 0.962 281 D HN 0.420 nan 8.370 nan 0.000 0.490 282 N N 0.372 119.018 118.700 -0.090 0.000 2.142 282 N HA -0.094 4.649 4.740 0.004 0.000 0.186 282 N C 1.764 177.193 175.510 -0.134 0.000 1.023 282 N CA 1.377 54.377 53.050 -0.082 0.000 0.852 282 N CB -0.032 38.402 38.487 -0.087 0.000 0.998 282 N HN -0.004 nan 8.380 nan 0.000 0.424 283 T N 0.504 114.907 114.554 -0.252 0.000 2.652 283 T HA -0.197 4.156 4.350 0.004 0.000 0.267 283 T C 1.744 176.357 174.700 -0.145 0.000 1.039 283 T CA 1.423 63.273 62.100 -0.416 0.000 1.153 283 T CB -0.350 68.255 68.868 -0.437 0.000 0.863 283 T HN 0.252 nan 8.240 nan 0.000 0.428 284 E N 1.686 121.842 120.200 -0.074 0.000 2.085 284 E HA -0.145 4.208 4.350 0.004 0.000 0.194 284 E C 2.016 178.642 176.600 0.043 0.000 0.994 284 E CA 1.386 57.785 56.400 -0.003 0.000 0.801 284 E CB -0.470 29.225 29.700 -0.008 0.000 0.743 284 E HN 0.348 nan 8.360 nan 0.000 0.453 285 N N -0.091 118.635 118.700 0.043 0.000 2.244 285 N HA -0.098 4.644 4.740 0.004 0.000 0.183 285 N C 1.839 177.478 175.510 0.215 0.000 1.016 285 N CA 0.983 54.111 53.050 0.129 0.000 0.866 285 N CB -0.185 38.380 38.487 0.130 0.000 0.980 285 N HN 0.275 nan 8.380 nan 0.000 0.430 286 L N 0.324 121.630 121.223 0.138 0.000 2.179 286 L HA 0.067 4.409 4.340 0.004 0.000 0.208 286 L C 2.068 179.087 176.870 0.249 0.000 1.096 286 L CA 0.423 55.327 54.840 0.107 0.000 0.779 286 L CB -0.173 41.778 42.059 -0.181 0.000 0.922 286 L HN 0.053 nan 8.230 nan 0.000 0.443 287 I N 0.046 120.760 120.570 0.240 0.000 2.252 287 I HA -0.278 3.894 4.170 0.004 0.000 0.245 287 I C 2.635 178.872 176.117 0.201 0.000 1.102 287 I CA 1.002 62.453 61.300 0.251 0.000 1.385 287 I CB -0.109 38.007 38.000 0.193 0.000 1.064 287 I HN 0.161 nan 8.210 nan 0.000 0.414 288 K N 1.082 121.582 120.400 0.167 0.000 2.057 288 K HA -0.136 4.186 4.320 0.004 0.000 0.207 288 K C 1.869 178.573 176.600 0.173 0.000 1.049 288 K CA 1.566 57.941 56.287 0.148 0.000 0.931 288 K CB -0.567 32.008 32.500 0.124 0.000 0.714 288 K HN 0.094 nan 8.250 nan 0.000 0.440 289 V N 1.174 121.216 119.914 0.213 0.000 2.255 289 V HA -0.277 3.846 4.120 0.004 0.000 0.247 289 V C 2.315 178.541 176.094 0.221 0.000 1.051 289 V CA 1.832 64.262 62.300 0.215 0.000 1.018 289 V CB -0.453 31.497 31.823 0.211 0.000 0.641 289 V HN 0.302 nan 8.190 nan 0.000 0.445 290 I N 0.006 120.737 120.570 0.269 0.000 2.252 290 I HA -0.213 3.959 4.170 0.004 0.000 0.245 290 I C 2.578 178.816 176.117 0.202 0.000 1.102 290 I CA 1.842 63.293 61.300 0.253 0.000 1.385 290 I CB -1.207 36.971 38.000 0.296 0.000 1.064 290 I HN 0.562 nan 8.210 nan 0.000 0.414 291 E N 1.255 121.560 120.200 0.176 0.000 2.085 291 E HA -0.242 4.110 4.350 0.004 0.000 0.194 291 E C 2.168 178.848 176.600 0.133 0.000 0.994 291 E CA 1.504 57.988 56.400 0.139 0.000 0.801 291 E CB 0.122 29.890 29.700 0.114 0.000 0.743 291 E HN 0.261 nan 8.360 nan 0.000 0.453 292 I N 1.090 121.738 120.570 0.128 0.000 2.353 292 I HA -0.178 3.995 4.170 0.004 0.000 0.248 292 I C 2.496 178.684 176.117 0.117 0.000 1.119 292 I CA 0.795 62.159 61.300 0.106 0.000 1.417 292 I CB -1.064 36.993 38.000 0.095 0.000 1.078 292 I HN 0.253 nan 8.210 nan 0.000 0.421 293 L N 0.167 121.477 121.223 0.145 0.000 2.131 293 L HA -0.190 4.153 4.340 0.004 0.000 0.210 293 L C 2.541 179.492 176.870 0.135 0.000 1.092 293 L CA 1.198 56.125 54.840 0.145 0.000 0.759 293 L CB -0.320 41.842 42.059 0.171 0.000 0.903 293 L HN 0.143 nan 8.230 nan 0.000 0.435 294 I N -0.590 120.084 120.570 0.174 0.000 2.163 294 I HA -0.300 3.873 4.170 0.004 0.000 0.240 294 I C 2.789 179.055 176.117 0.248 0.000 1.081 294 I CA 1.575 63.013 61.300 0.229 0.000 1.353 294 I CB -0.324 37.839 38.000 0.271 0.000 1.054 294 I HN 0.336 nan 8.210 nan 0.000 0.407 295 S N 0.107 115.934 115.700 0.212 0.000 2.400 295 S HA -0.197 4.276 4.470 0.004 0.000 0.232 295 S C 1.817 176.448 174.600 0.051 0.000 1.025 295 S CA 1.660 59.981 58.200 0.201 0.000 0.993 295 S CB -1.164 62.098 63.200 0.104 0.000 0.808 295 S HN 0.590 nan 8.310 nan 0.000 0.478 296 T N -1.361 113.202 114.554 0.016 0.000 3.272 296 T HA 0.310 4.662 4.350 0.004 0.000 0.250 296 T C 0.908 175.653 174.700 0.075 0.000 1.082 296 T CA -0.186 61.948 62.100 0.057 0.000 0.968 296 T CB -0.021 68.897 68.868 0.085 0.000 1.015 296 T HN 0.234 nan 8.240 nan 0.000 0.563 297 E N 1.125 121.167 120.200 -0.263 0.000 2.489 297 E HA 0.062 4.414 4.350 0.004 0.000 0.193 297 E C 1.121 177.265 176.600 -0.761 0.000 1.057 297 E CA -0.267 55.847 56.400 -0.477 0.000 0.866 297 E CB -0.109 29.265 29.700 -0.544 0.000 0.916 297 E HN 0.793 nan 8.360 nan 0.000 0.500 298 W N 0.000 120.731 121.300 -0.949 0.000 2.388 298 W HA 0.000 4.662 4.660 0.003 0.000 0.303 298 W CA 0.000 57.053 57.345 -0.487 0.000 1.226 298 W CB 0.000 29.393 29.460 -0.112 0.000 1.126 298 W HN 0.000 nan 8.180 nan 0.000 0.535