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 1iy0_1_A DATA FIRST_RESID 148 DATA SEQUENCE TEAPKVTFKD VAGAEEAKEE LKEIVEFLKN PSRFHEMGAR IPKGVLLVGP DATA SEQUENCE PGVGKTHLAR AVAGEARVPF ITASGSDFVE MFVGVGAARV RDLFETAKRH DATA SEQUENCE APCIVFIDEI DAVGRKRXXX XXXXNDEREQ TLNQLLVEMD GFEKDTAIVV DATA SEQUENCE MAATNRPDIL DPALLRPGRF DRQIAIDAPD VKGREQILRI HARGKPLAED DATA SEQUENCE VDLALLAKRT PGFVGADLEN LLNEAALLAA REGRRKITMK DLEEAS 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 148 T HA 0.000 nan 4.350 nan 0.000 0.228 148 T C 0.000 174.672 174.700 -0.047 0.000 1.109 148 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 148 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 149 E N 1.524 121.698 120.200 -0.043 0.000 2.105 149 E HA 0.775 5.126 4.350 0.000 0.000 0.285 149 E C 0.380 176.968 176.600 -0.020 0.000 1.055 149 E CA -0.187 56.197 56.400 -0.026 0.000 0.843 149 E CB 0.088 29.776 29.700 -0.021 0.000 1.067 149 E HN 1.445 nan 8.360 nan 0.000 0.398 150 A N 4.473 127.280 122.820 -0.021 0.000 2.492 150 A HA 0.483 4.803 4.320 0.000 0.000 0.236 150 A C -1.680 175.886 177.584 -0.029 0.000 1.078 150 A CA -0.598 51.428 52.037 -0.020 0.000 0.773 150 A CB -0.313 18.668 19.000 -0.033 0.000 1.023 150 A HN 0.619 nan 8.150 nan 0.000 0.504 151 P HA 0.337 nan 4.420 nan 0.000 0.278 151 P C 0.529 177.781 177.300 -0.081 0.000 1.270 151 P CA 0.729 63.777 63.100 -0.086 0.000 0.800 151 P CB 0.311 31.901 31.700 -0.184 0.000 1.142 152 K N -1.130 119.218 120.400 -0.087 0.000 2.506 152 K HA 0.404 4.725 4.320 0.000 0.000 0.204 152 K C -0.095 176.462 176.600 -0.072 0.000 1.045 152 K CA 0.052 56.300 56.287 -0.065 0.000 1.074 152 K CB -0.426 32.047 32.500 -0.044 0.000 0.842 152 K HN 0.266 nan 8.250 nan 0.000 0.514 153 V N 1.732 121.578 119.914 -0.114 0.000 2.555 153 V HA 0.739 4.859 4.120 0.000 0.000 0.302 153 V C 0.188 176.210 176.094 -0.120 0.000 1.038 153 V CA -0.224 61.997 62.300 -0.133 0.000 0.887 153 V CB 1.454 33.130 31.823 -0.245 0.000 0.991 153 V HN 0.549 nan 8.190 nan 0.000 0.434 154 T N -0.388 114.128 114.554 -0.063 0.000 2.838 154 T HA 0.535 4.885 4.350 0.000 0.000 0.292 154 T C 0.497 175.290 174.700 0.155 0.000 1.113 154 T CA -0.592 61.507 62.100 -0.002 0.000 1.008 154 T CB 1.248 70.091 68.868 -0.042 0.000 1.259 154 T HN 0.259 nan 8.240 nan 0.000 0.520 155 F N 0.568 120.464 119.950 -0.089 0.000 2.529 155 F HA 0.018 4.545 4.527 0.000 0.000 0.297 155 F C 2.801 178.576 175.800 -0.042 0.000 1.114 155 F CA 0.484 58.444 58.000 -0.066 0.000 1.467 155 F CB -0.296 38.680 39.000 -0.041 0.000 1.096 155 F HN 0.810 nan 8.300 nan 0.000 0.586 156 K N -0.209 120.274 120.400 0.137 0.000 2.243 156 K HA -0.076 4.245 4.320 0.000 0.000 0.201 156 K C 0.931 177.564 176.600 0.054 0.000 1.051 156 K CA 1.317 57.648 56.287 0.073 0.000 0.970 156 K CB -0.512 32.014 32.500 0.043 0.000 0.755 156 K HN 0.176 nan 8.250 nan 0.000 0.465 157 D N 0.057 120.490 120.400 0.055 0.000 2.358 157 D HA 0.145 4.785 4.640 0.000 0.000 0.224 157 D C -0.666 175.716 176.300 0.135 0.000 1.123 157 D CA 0.074 54.119 54.000 0.076 0.000 0.833 157 D CB 0.633 41.477 40.800 0.072 0.000 0.946 157 D HN 0.141 nan 8.370 nan 0.000 0.505 158 V N 1.399 121.352 119.914 0.065 0.000 2.284 158 V HA 0.481 4.601 4.120 0.000 0.000 0.274 158 V C 0.194 176.297 176.094 0.016 0.000 1.023 158 V CA -1.294 61.039 62.300 0.055 0.000 0.808 158 V CB 1.062 32.839 31.823 -0.077 0.000 1.035 158 V HN 0.152 nan 8.190 nan 0.000 0.445 159 A N 4.282 127.120 122.820 0.029 0.000 2.484 159 A HA 0.669 4.989 4.320 0.000 0.000 0.268 159 A C 1.118 178.698 177.584 -0.007 0.000 1.114 159 A CA 0.983 53.023 52.037 0.005 0.000 0.780 159 A CB -0.526 18.475 19.000 0.002 0.000 1.061 159 A HN 1.915 nan 8.150 nan 0.000 0.505 160 G N 1.778 110.568 108.800 -0.017 0.000 2.508 160 G HA2 0.345 4.306 3.960 0.000 0.000 0.220 160 G HA3 0.345 4.306 3.960 0.000 0.000 0.220 160 G C 0.774 175.646 174.900 -0.047 0.000 1.287 160 G CA 0.976 46.062 45.100 -0.022 0.000 0.916 160 G HN 2.574 nan 8.290 nan 0.000 0.574 161 A N -2.501 120.293 122.820 -0.043 0.000 2.745 161 A HA 0.217 4.538 4.320 0.000 0.000 0.296 161 A C 2.084 179.617 177.584 -0.086 0.000 1.500 161 A CA 2.748 54.746 52.037 -0.065 0.000 0.766 161 A CB -2.297 16.646 19.000 -0.094 0.000 1.030 161 A HN 2.762 nan 8.150 nan 0.000 0.489 162 E N -0.769 119.400 120.200 -0.051 0.000 2.007 162 E HA -0.042 4.309 4.350 0.000 0.000 0.194 162 E C 2.225 178.805 176.600 -0.032 0.000 0.999 162 E CA 2.404 58.780 56.400 -0.040 0.000 0.811 162 E CB -1.488 28.204 29.700 -0.014 0.000 0.762 162 E HN 2.180 nan 8.360 nan 0.000 0.450 163 E N 0.336 120.526 120.200 -0.016 0.000 2.208 163 E HA -0.045 4.306 4.350 0.000 0.000 0.202 163 E C 2.433 179.028 176.600 -0.008 0.000 1.014 163 E CA 2.798 59.196 56.400 -0.004 0.000 0.819 163 E CB -1.036 28.666 29.700 0.002 0.000 0.735 163 E HN 0.962 nan 8.360 nan 0.000 0.469 164 A N 0.575 123.376 122.820 -0.032 0.000 1.843 164 A HA -0.044 4.277 4.320 0.000 0.000 0.213 164 A C 2.315 179.861 177.584 -0.064 0.000 1.202 164 A CA 1.666 53.680 52.037 -0.038 0.000 0.607 164 A CB -0.200 18.765 19.000 -0.058 0.000 0.847 164 A HN 0.418 nan 8.150 nan 0.000 0.445 165 K N -0.311 119.991 120.400 -0.163 0.000 2.173 165 K HA -0.253 4.067 4.320 0.000 0.000 0.207 165 K C 2.018 178.648 176.600 0.049 0.000 1.046 165 K CA 1.798 57.936 56.287 -0.248 0.000 0.929 165 K CB -0.136 32.152 32.500 -0.352 0.000 0.720 165 K HN 0.702 nan 8.250 nan 0.000 0.453 166 E N 0.945 121.171 120.200 0.044 0.000 2.047 166 E HA -0.202 4.148 4.350 0.000 0.000 0.191 166 E C 1.880 178.538 176.600 0.098 0.000 0.987 166 E CA 1.073 57.524 56.400 0.085 0.000 0.799 166 E CB 0.132 29.864 29.700 0.054 0.000 0.752 166 E HN 0.253 nan 8.360 nan 0.000 0.449 167 E N -0.026 120.217 120.200 0.072 0.000 2.153 167 E HA -0.153 4.197 4.350 0.000 0.000 0.194 167 E C 1.798 178.460 176.600 0.104 0.000 0.988 167 E CA 0.669 57.115 56.400 0.076 0.000 0.811 167 E CB 0.091 29.825 29.700 0.057 0.000 0.746 167 E HN 0.305 nan 8.360 nan 0.000 0.466 168 L N -0.353 120.953 121.223 0.138 0.000 2.591 168 L HA 0.005 4.346 4.340 0.000 0.000 0.228 168 L C 2.568 179.581 176.870 0.239 0.000 1.133 168 L CA 0.384 55.344 54.840 0.200 0.000 0.880 168 L CB -0.296 41.921 42.059 0.263 0.000 1.033 168 L HN 0.066 nan 8.230 nan 0.000 0.450 169 K N 0.781 121.310 120.400 0.215 0.000 2.002 169 K HA -0.240 4.081 4.320 0.000 0.000 0.209 169 K C 1.890 178.563 176.600 0.122 0.000 1.048 169 K CA 1.839 58.228 56.287 0.170 0.000 0.930 169 K CB -0.802 31.787 32.500 0.147 0.000 0.714 169 K HN 0.460 nan 8.250 nan 0.000 0.438 170 E N -0.076 120.198 120.200 0.124 0.000 2.097 170 E HA -0.188 4.162 4.350 0.000 0.000 0.196 170 E C 1.993 178.620 176.600 0.045 0.000 1.000 170 E CA 1.456 57.929 56.400 0.122 0.000 0.804 170 E CB -0.108 29.659 29.700 0.112 0.000 0.740 170 E HN 0.467 nan 8.360 nan 0.000 0.454 171 I N 0.964 121.567 120.570 0.055 0.000 2.226 171 I HA -0.215 3.955 4.170 0.000 0.000 0.245 171 I C 2.538 178.681 176.117 0.044 0.000 1.100 171 I CA 0.762 62.095 61.300 0.055 0.000 1.374 171 I CB -1.010 37.048 38.000 0.097 0.000 1.057 171 I HN 0.108 nan 8.210 nan 0.000 0.413 172 V N 0.904 120.837 119.914 0.031 0.000 2.343 172 V HA -0.247 3.873 4.120 0.000 0.000 0.247 172 V C 2.385 178.456 176.094 -0.039 0.000 1.051 172 V CA 1.621 63.897 62.300 -0.040 0.000 1.036 172 V CB -0.807 30.944 31.823 -0.120 0.000 0.654 172 V HN 0.410 nan 8.190 nan 0.000 0.451 173 E N -0.392 119.822 120.200 0.023 0.000 2.110 173 E HA -0.231 4.119 4.350 0.000 0.000 0.193 173 E C 2.010 178.646 176.600 0.059 0.000 0.988 173 E CA 1.557 58.022 56.400 0.109 0.000 0.804 173 E CB -0.238 29.633 29.700 0.285 0.000 0.745 173 E HN 0.626 nan 8.360 nan 0.000 0.458 174 F N 0.893 120.610 119.950 -0.388 0.000 2.259 174 F HA -0.100 4.427 4.527 0.000 0.000 0.298 174 F C 1.648 177.296 175.800 -0.254 0.000 1.088 174 F CA 0.769 58.397 58.000 -0.619 0.000 1.358 174 F CB 0.132 38.589 39.000 -0.904 0.000 1.040 174 F HN -0.030 nan 8.300 nan 0.000 0.505 175 L N 0.164 121.153 121.223 -0.391 0.000 2.395 175 L HA -0.032 4.309 4.340 0.000 0.000 0.218 175 L C 2.063 178.772 176.870 -0.269 0.000 1.130 175 L CA 1.245 55.844 54.840 -0.403 0.000 0.826 175 L CB -1.140 40.794 42.059 -0.207 0.000 0.941 175 L HN 0.198 nan 8.230 nan 0.000 0.451 176 K N -0.049 120.246 120.400 -0.175 0.000 2.128 176 K HA 0.030 4.351 4.320 0.000 0.000 0.202 176 K C 0.101 176.655 176.600 -0.076 0.000 1.050 176 K CA 0.522 56.748 56.287 -0.102 0.000 0.966 176 K CB 0.279 32.745 32.500 -0.057 0.000 0.759 176 K HN 0.210 nan 8.250 nan 0.000 0.454 177 N N 0.889 119.566 118.700 -0.039 0.000 2.790 177 N HA 0.094 4.834 4.740 0.000 0.000 0.256 177 N C -2.303 173.245 175.510 0.064 0.000 1.409 177 N CA -1.059 52.009 53.050 0.031 0.000 0.799 177 N CB 1.582 40.136 38.487 0.112 0.000 1.170 177 N HN -0.031 nan 8.380 nan 0.000 0.507 178 P HA -0.123 nan 4.420 nan 0.000 0.223 178 P C 0.981 178.361 177.300 0.132 0.000 1.151 178 P CA 0.968 63.977 63.100 -0.153 0.000 0.787 178 P CB 0.420 31.871 31.700 -0.416 0.000 0.788 179 S N -0.332 115.417 115.700 0.081 0.000 2.395 179 S HA -0.091 4.379 4.470 0.000 0.000 0.225 179 S C 2.488 177.162 174.600 0.123 0.000 1.027 179 S CA 1.078 59.332 58.200 0.090 0.000 0.965 179 S CB -1.472 61.753 63.200 0.042 0.000 0.812 179 S HN 0.106 nan 8.310 nan 0.000 0.482 180 R N 0.838 121.423 120.500 0.142 0.000 2.073 180 R HA 0.149 4.489 4.340 0.000 0.000 0.234 180 R C 1.986 178.357 176.300 0.118 0.000 1.134 180 R CA 1.803 57.967 56.100 0.107 0.000 0.952 180 R CB -2.035 28.324 30.300 0.098 0.000 0.850 180 R HN 0.593 nan 8.270 nan 0.000 0.433 181 F N 0.369 120.391 119.950 0.120 0.000 2.451 181 F HA -0.001 4.526 4.527 0.000 0.000 0.299 181 F C 2.912 178.768 175.800 0.095 0.000 1.101 181 F CA 1.413 59.491 58.000 0.131 0.000 1.436 181 F CB -0.525 38.634 39.000 0.265 0.000 1.074 181 F HN 0.637 nan 8.300 nan 0.000 0.553 182 H N -0.627 118.603 119.070 0.267 0.000 2.294 182 H HA 0.104 4.661 4.556 0.000 0.000 0.306 182 H C 2.195 177.575 175.328 0.087 0.000 1.065 182 H CA 1.781 57.927 56.048 0.164 0.000 1.343 182 H CB -1.084 28.762 29.762 0.140 0.000 1.396 182 H HN 0.244 nan 8.280 nan 0.000 0.506 183 E N 1.078 121.316 120.200 0.064 0.000 2.048 183 E HA -0.214 4.136 4.350 0.000 0.000 0.202 183 E C 2.076 178.680 176.600 0.007 0.000 1.021 183 E CA 1.912 58.328 56.400 0.027 0.000 0.825 183 E CB -0.789 28.920 29.700 0.016 0.000 0.756 183 E HN 0.659 nan 8.360 nan 0.000 0.454 184 M N -0.739 118.850 119.600 -0.018 0.000 2.617 184 M HA 0.055 4.535 4.480 0.000 0.000 0.258 184 M C 1.990 178.273 176.300 -0.028 0.000 1.067 184 M CA 1.168 56.437 55.300 -0.050 0.000 1.057 184 M CB -1.067 31.454 32.600 -0.132 0.000 1.397 184 M HN 0.824 nan 8.290 nan 0.000 0.499 185 G N 0.448 109.250 108.800 0.004 0.000 2.179 185 G HA2 -0.178 3.782 3.960 0.000 0.000 0.257 185 G HA3 -0.178 3.782 3.960 0.000 0.000 0.257 185 G C 0.288 175.196 174.900 0.013 0.000 1.010 185 G CA 0.389 45.496 45.100 0.011 0.000 0.736 185 G HN 0.843 nan 8.290 nan 0.000 0.513 186 A N -0.841 121.994 122.820 0.025 0.000 2.293 186 A HA 1.030 5.350 4.320 0.000 0.000 0.302 186 A C 0.526 178.153 177.584 0.072 0.000 1.119 186 A CA 1.050 53.116 52.037 0.048 0.000 0.823 186 A CB 0.764 19.782 19.000 0.031 0.000 1.097 186 A HN 1.952 nan 8.150 nan 0.000 0.491 187 R N 0.629 121.147 120.500 0.029 0.000 2.854 187 R HA 0.793 5.133 4.340 0.000 0.000 0.271 187 R C -0.992 175.228 176.300 -0.134 0.000 0.996 187 R CA -0.505 55.556 56.100 -0.065 0.000 0.961 187 R CB 0.944 31.216 30.300 -0.047 0.000 1.182 187 R HN 0.702 nan 8.270 nan 0.000 0.479 188 I N 1.612 122.002 120.570 -0.299 0.000 2.730 188 I HA 0.445 4.615 4.170 0.000 0.000 0.298 188 I C -1.574 174.410 176.117 -0.221 0.000 1.089 188 I CA -2.506 58.592 61.300 -0.337 0.000 1.041 188 I CB 2.029 39.595 38.000 -0.723 0.000 1.235 188 I HN 0.538 nan 8.210 nan 0.000 0.423 189 P HA -0.163 nan 4.420 nan 0.000 0.217 189 P C 0.944 178.200 177.300 -0.073 0.000 1.148 189 P CA 2.673 65.729 63.100 -0.073 0.000 0.828 189 P CB 0.249 31.928 31.700 -0.035 0.000 0.783 190 K N -2.196 118.151 120.400 -0.088 0.000 3.363 190 K HA -0.138 4.182 4.320 0.000 0.000 0.313 190 K C 0.697 177.262 176.600 -0.058 0.000 1.259 190 K CA 1.412 57.673 56.287 -0.045 0.000 0.942 190 K CB -2.729 29.755 32.500 -0.026 0.000 1.229 190 K HN 0.657 nan 8.250 nan 0.000 0.440 191 G N -0.368 108.353 108.800 -0.130 0.000 2.738 191 G HA2 0.586 4.546 3.960 0.000 0.000 0.281 191 G HA3 0.586 4.546 3.960 0.000 0.000 0.281 191 G C -0.978 173.858 174.900 -0.107 0.000 1.527 191 G CA 0.241 45.115 45.100 -0.377 0.000 1.132 191 G HN 0.850 nan 8.290 nan 0.000 0.569 192 V N 3.282 123.238 119.914 0.071 0.000 2.378 192 V HA 0.468 4.588 4.120 0.000 0.000 0.288 192 V C -0.453 175.860 176.094 0.365 0.000 1.016 192 V CA -0.876 61.553 62.300 0.215 0.000 0.840 192 V CB 1.605 33.527 31.823 0.165 0.000 0.994 192 V HN 0.640 nan 8.190 nan 0.000 0.431 193 L N 6.702 128.122 121.223 0.329 0.000 2.262 193 L HA 0.523 4.864 4.340 0.000 0.000 0.288 193 L C -0.325 176.630 176.870 0.142 0.000 1.035 193 L CA 0.116 55.084 54.840 0.214 0.000 0.820 193 L CB 0.853 42.994 42.059 0.136 0.000 1.204 193 L HN 0.523 nan 8.230 nan 0.000 0.424 194 L N 6.136 127.445 121.223 0.145 0.000 2.361 194 L HA 0.337 4.677 4.340 0.000 0.000 0.278 194 L C -0.429 176.494 176.870 0.088 0.000 1.113 194 L CA -0.500 54.417 54.840 0.129 0.000 0.849 194 L CB 0.949 43.113 42.059 0.174 0.000 1.155 194 L HN 0.313 nan 8.230 nan 0.000 0.452 195 V N 3.025 122.979 119.914 0.067 0.000 2.398 195 V HA 0.887 5.007 4.120 0.000 0.000 0.286 195 V C 0.507 176.626 176.094 0.042 0.000 1.026 195 V CA -0.275 62.053 62.300 0.046 0.000 0.868 195 V CB 1.198 33.043 31.823 0.036 0.000 0.982 195 V HN 0.981 nan 8.190 nan 0.000 0.443 196 G N 5.505 114.327 108.800 0.038 0.000 2.451 196 G HA2 0.568 4.528 3.960 0.000 0.000 0.292 196 G HA3 0.568 4.528 3.960 0.000 0.000 0.292 196 G C -3.575 171.342 174.900 0.029 0.000 1.427 196 G CA -0.885 44.235 45.100 0.033 0.000 0.792 196 G HN 0.462 nan 8.290 nan 0.000 0.498 197 P HA 0.376 nan 4.420 nan 0.000 0.274 197 P C -2.534 174.781 177.300 0.024 0.000 1.237 197 P CA -1.227 61.883 63.100 0.017 0.000 0.793 197 P CB 0.305 32.010 31.700 0.009 0.000 0.977 198 P HA 0.141 nan 4.420 nan 0.000 0.264 198 P C 0.560 177.877 177.300 0.028 0.000 1.193 198 P CA 1.187 64.303 63.100 0.026 0.000 0.763 198 P CB -0.031 31.678 31.700 0.016 0.000 0.810 199 G N 1.868 110.691 108.800 0.040 0.000 2.203 199 G HA2 -0.167 3.793 3.960 0.000 0.000 0.231 199 G HA3 -0.167 3.793 3.960 0.000 0.000 0.231 199 G C 0.300 175.225 174.900 0.042 0.000 1.058 199 G CA -0.196 44.930 45.100 0.043 0.000 0.781 199 G HN 0.430 nan 8.290 nan 0.000 0.496 200 V N -0.519 119.419 119.914 0.041 0.000 3.477 200 V HA 0.563 4.683 4.120 0.000 0.000 0.297 200 V C 1.859 177.973 176.094 0.033 0.000 1.433 200 V CA 0.815 63.137 62.300 0.036 0.000 1.052 200 V CB 0.362 32.207 31.823 0.036 0.000 0.895 200 V HN 2.100 nan 8.190 nan 0.000 0.438 201 G N 1.686 110.507 108.800 0.036 0.000 2.291 201 G HA2 -0.247 3.713 3.960 0.000 0.000 0.271 201 G HA3 -0.247 3.713 3.960 0.000 0.000 0.271 201 G C 0.614 175.557 174.900 0.072 0.000 1.099 201 G CA 0.600 45.727 45.100 0.045 0.000 0.919 201 G HN 0.454 nan 8.290 nan 0.000 0.496 202 K N -0.847 119.597 120.400 0.074 0.000 2.116 202 K HA -0.017 4.303 4.320 0.000 0.000 0.203 202 K C 2.542 179.174 176.600 0.053 0.000 1.052 202 K CA 1.599 57.945 56.287 0.099 0.000 0.952 202 K CB -0.085 32.510 32.500 0.157 0.000 0.729 202 K HN 0.366 nan 8.250 nan 0.000 0.446 203 T N 0.138 114.673 114.554 -0.032 0.000 2.867 203 T HA -0.140 4.210 4.350 0.000 0.000 0.268 203 T C 1.614 176.154 174.700 -0.267 0.000 1.057 203 T CA 1.274 63.149 62.100 -0.375 0.000 1.136 203 T CB -0.279 68.416 68.868 -0.289 0.000 0.874 203 T HN 0.314 nan 8.240 nan 0.000 0.466 204 H N 1.096 120.044 119.070 -0.203 0.000 2.326 204 H HA 0.046 4.603 4.556 0.000 0.000 0.301 204 H C 2.041 177.257 175.328 -0.186 0.000 1.081 204 H CA 1.212 57.143 56.048 -0.195 0.000 1.334 204 H CB -0.577 29.111 29.762 -0.124 0.000 1.385 204 H HN 0.202 nan 8.280 nan 0.000 0.504 205 L N 0.326 121.463 121.223 -0.143 0.000 2.046 205 L HA -0.021 4.320 4.340 0.000 0.000 0.208 205 L C 2.431 179.240 176.870 -0.103 0.000 1.077 205 L CA 1.966 56.705 54.840 -0.169 0.000 0.747 205 L CB -1.231 40.770 42.059 -0.096 0.000 0.896 205 L HN 0.370 nan 8.230 nan 0.000 0.432 206 A N -0.214 122.568 122.820 -0.063 0.000 1.865 206 A HA -0.282 4.038 4.320 0.000 0.000 0.217 206 A C 2.559 180.088 177.584 -0.092 0.000 1.191 206 A CA 1.968 54.058 52.037 0.089 0.000 0.623 206 A CB -0.747 18.331 19.000 0.129 0.000 0.826 206 A HN 0.509 nan 8.150 nan 0.000 0.444 207 R N -0.486 119.609 120.500 -0.675 0.000 2.152 207 R HA -0.071 4.269 4.340 0.000 0.000 0.232 207 R C 2.087 178.006 176.300 -0.634 0.000 1.117 207 R CA 1.221 56.456 56.100 -1.441 0.000 0.981 207 R CB -0.326 29.199 30.300 -1.292 0.000 0.870 207 R HN 0.473 nan 8.270 nan 0.000 0.451 208 A N -0.180 122.424 122.820 -0.360 0.000 2.014 208 A HA -0.024 4.296 4.320 0.000 0.000 0.218 208 A C 2.061 179.704 177.584 0.099 0.000 1.163 208 A CA 0.955 52.917 52.037 -0.125 0.000 0.652 208 A CB -0.031 18.929 19.000 -0.066 0.000 0.808 208 A HN 0.205 nan 8.150 nan 0.000 0.449 209 V N -0.359 119.650 119.914 0.159 0.000 2.453 209 V HA -0.152 3.968 4.120 0.000 0.000 0.247 209 V C 2.968 179.071 176.094 0.014 0.000 1.048 209 V CA 1.643 64.047 62.300 0.175 0.000 1.049 209 V CB -0.969 31.009 31.823 0.259 0.000 0.672 209 V HN 0.566 nan 8.190 nan 0.000 0.457 210 A N 0.545 123.386 122.820 0.035 0.000 1.969 210 A HA -0.023 4.298 4.320 0.000 0.000 0.218 210 A C 2.328 179.882 177.584 -0.050 0.000 1.169 210 A CA 1.752 53.818 52.037 0.047 0.000 0.635 210 A CB -0.871 18.251 19.000 0.203 0.000 0.810 210 A HN 0.523 nan 8.150 nan 0.000 0.445 211 G N -0.815 107.918 108.800 -0.112 0.000 2.453 211 G HA2 -0.066 3.894 3.960 0.000 0.000 0.215 211 G HA3 -0.066 3.894 3.960 0.000 0.000 0.215 211 G C 1.346 176.157 174.900 -0.149 0.000 1.147 211 G CA 0.978 46.003 45.100 -0.125 0.000 0.802 211 G HN 0.536 nan 8.290 nan 0.000 0.535 212 E N 0.512 120.576 120.200 -0.227 0.000 2.427 212 E HA 0.250 4.600 4.350 0.000 0.000 0.196 212 E C 1.956 178.402 176.600 -0.257 0.000 1.028 212 E CA 0.841 57.039 56.400 -0.336 0.000 0.864 212 E CB -0.052 29.187 29.700 -0.768 0.000 0.813 212 E HN 0.289 nan 8.360 nan 0.000 0.514 213 A N -0.700 122.009 122.820 -0.184 0.000 2.469 213 A HA 0.513 4.833 4.320 0.000 0.000 0.245 213 A C 1.065 178.589 177.584 -0.100 0.000 1.221 213 A CA 0.446 52.401 52.037 -0.136 0.000 0.946 213 A CB -0.294 18.632 19.000 -0.123 0.000 1.049 213 A HN 0.215 nan 8.150 nan 0.000 0.529 214 R N -0.939 119.505 120.500 -0.093 0.000 3.322 214 R HA -0.061 4.280 4.340 0.000 0.000 0.253 214 R C -0.055 176.213 176.300 -0.054 0.000 0.987 214 R CA 1.215 57.274 56.100 -0.068 0.000 0.666 214 R CB -3.131 27.132 30.300 -0.062 0.000 1.072 214 R HN 1.386 nan 8.270 nan 0.000 0.447 215 V N 0.015 119.902 119.914 -0.046 0.000 2.914 215 V HA 0.796 4.916 4.120 0.000 0.000 0.314 215 V C -2.228 173.870 176.094 0.006 0.000 1.084 215 V CA -2.395 59.886 62.300 -0.032 0.000 0.963 215 V CB 2.630 34.421 31.823 -0.054 0.000 1.025 215 V HN 0.434 nan 8.190 nan 0.000 0.432 216 P HA 0.080 nan 4.420 nan 0.000 0.267 216 P C -1.277 176.091 177.300 0.113 0.000 1.200 216 P CA 0.312 63.430 63.100 0.029 0.000 0.772 216 P CB 0.137 31.816 31.700 -0.036 0.000 0.855 217 F N 4.193 124.117 119.950 -0.044 0.000 2.363 217 F HA 0.426 4.954 4.527 0.000 0.000 0.366 217 F C -0.437 175.358 175.800 -0.008 0.000 1.083 217 F CA -0.850 57.140 58.000 -0.016 0.000 1.176 217 F CB -0.180 38.803 39.000 -0.027 0.000 1.432 217 F HN 0.111 nan 8.300 nan 0.000 0.482 218 I N 4.890 125.336 120.570 -0.207 0.000 2.396 218 I HA 0.207 4.377 4.170 0.000 0.000 0.289 218 I C 0.241 176.173 176.117 -0.308 0.000 1.056 218 I CA 0.101 61.282 61.300 -0.199 0.000 1.365 218 I CB 0.803 38.722 38.000 -0.134 0.000 1.407 218 I HN 0.408 nan 8.210 nan 0.000 0.509 219 T N 5.117 119.545 114.554 -0.210 0.000 2.940 219 T HA 0.835 5.185 4.350 0.000 0.000 0.288 219 T C -0.276 174.383 174.700 -0.067 0.000 1.033 219 T CA -0.684 61.328 62.100 -0.147 0.000 1.033 219 T CB 2.090 70.923 68.868 -0.058 0.000 1.079 219 T HN 0.727 nan 8.240 nan 0.000 0.496 220 A N 0.904 123.688 122.820 -0.060 0.000 2.606 220 A HA 0.776 5.096 4.320 0.000 0.000 0.293 220 A C -0.723 176.726 177.584 -0.225 0.000 1.082 220 A CA -0.774 51.179 52.037 -0.140 0.000 0.685 220 A CB 1.733 20.704 19.000 -0.048 0.000 1.284 220 A HN 0.646 nan 8.150 nan 0.000 0.408 221 S N 0.021 115.458 115.700 -0.437 0.000 2.438 221 S HA 0.487 4.957 4.470 0.000 0.000 0.316 221 S C 1.312 175.597 174.600 -0.524 0.000 1.084 221 S CA 0.159 58.145 58.200 -0.356 0.000 1.107 221 S CB 0.771 63.825 63.200 -0.244 0.000 0.981 221 S HN 1.631 nan 8.310 nan 0.000 0.466 222 G N 3.106 111.759 108.800 -0.245 0.000 2.450 222 G HA2 -0.182 3.779 3.960 0.000 0.000 0.220 222 G HA3 -0.182 3.779 3.960 0.000 0.000 0.220 222 G C 1.617 176.488 174.900 -0.049 0.000 1.130 222 G CA 1.089 46.150 45.100 -0.064 0.000 0.760 222 G HN 0.702 nan 8.290 nan 0.000 0.557 223 S N 0.395 116.035 115.700 -0.100 0.000 2.368 223 S HA -0.100 4.370 4.470 0.000 0.000 0.224 223 S C 2.052 176.613 174.600 -0.065 0.000 1.029 223 S CA 1.794 59.960 58.200 -0.057 0.000 0.988 223 S CB -0.323 62.845 63.200 -0.054 0.000 0.838 223 S HN 0.379 nan 8.310 nan 0.000 0.462 224 D N 0.672 120.977 120.400 -0.159 0.000 2.123 224 D HA -0.055 4.585 4.640 0.000 0.000 0.196 224 D C 1.585 177.881 176.300 -0.006 0.000 0.992 224 D CA 1.315 55.235 54.000 -0.134 0.000 0.833 224 D CB -0.408 40.250 40.800 -0.237 0.000 0.954 224 D HN 0.519 nan 8.370 nan 0.000 0.455 225 F N 0.512 120.457 119.950 -0.010 0.000 2.043 225 F HA -0.234 4.293 4.527 0.000 0.000 0.297 225 F C 2.453 178.248 175.800 -0.008 0.000 1.121 225 F CA 0.434 58.432 58.000 -0.004 0.000 1.199 225 F CB -0.516 38.488 39.000 0.008 0.000 0.968 225 F HN -0.126 nan 8.300 nan 0.000 0.478 226 V N -0.335 119.704 119.914 0.208 0.000 2.688 226 V HA -0.275 3.845 4.120 0.000 0.000 0.256 226 V C 1.691 177.825 176.094 0.067 0.000 1.084 226 V CA 1.811 64.176 62.300 0.109 0.000 1.103 226 V CB -0.688 31.178 31.823 0.073 0.000 0.688 226 V HN 0.359 nan 8.190 nan 0.000 0.480 227 E N -0.792 119.436 120.200 0.046 0.000 2.478 227 E HA 0.126 4.476 4.350 0.000 0.000 0.194 227 E C 0.791 177.369 176.600 -0.037 0.000 1.045 227 E CA -0.062 56.339 56.400 0.002 0.000 0.868 227 E CB 0.146 29.832 29.700 -0.023 0.000 0.885 227 E HN 0.573 nan 8.360 nan 0.000 0.505 228 M N 0.328 119.921 119.600 -0.011 0.000 2.288 228 M HA 0.231 4.711 4.480 0.000 0.000 0.334 228 M C -0.114 176.189 176.300 0.006 0.000 1.150 228 M CA -0.482 54.766 55.300 -0.087 0.000 1.118 228 M CB 0.795 33.395 32.600 -0.000 0.000 1.501 228 M HN -0.127 nan 8.290 nan 0.000 0.462 229 F N 0.669 120.641 119.950 0.037 0.000 2.637 229 F HA -0.069 4.458 4.527 0.000 0.000 0.372 229 F C 0.648 176.460 175.800 0.020 0.000 1.107 229 F CA -0.772 57.242 58.000 0.024 0.000 1.325 229 F CB -0.071 38.940 39.000 0.019 0.000 1.016 229 F HN 0.208 nan 8.300 nan 0.000 0.593 230 V N 3.417 123.464 119.914 0.221 0.000 2.752 230 V HA 0.064 4.184 4.120 0.000 0.000 0.306 230 V C 1.136 177.286 176.094 0.094 0.000 1.099 230 V CA 1.473 63.840 62.300 0.111 0.000 1.240 230 V CB -0.034 31.829 31.823 0.068 0.000 0.887 230 V HN 1.152 nan 8.190 nan 0.000 0.499 231 G N 3.130 111.961 108.800 0.052 0.000 2.417 231 G HA2 -0.292 3.668 3.960 0.000 0.000 0.233 231 G HA3 -0.292 3.668 3.960 0.000 0.000 0.233 231 G C 0.696 175.617 174.900 0.034 0.000 1.103 231 G CA 0.400 45.519 45.100 0.031 0.000 0.647 231 G HN 0.708 nan 8.290 nan 0.000 0.512 232 V N 1.842 121.805 119.914 0.082 0.000 2.323 232 V HA 0.120 4.240 4.120 0.000 0.000 0.244 232 V C 3.159 179.269 176.094 0.028 0.000 1.041 232 V CA 2.917 65.262 62.300 0.075 0.000 1.025 232 V CB -1.263 30.633 31.823 0.123 0.000 0.656 232 V HN 0.850 nan 8.190 nan 0.000 0.451 233 G N -0.113 108.709 108.800 0.037 0.000 2.503 233 G HA2 -0.279 3.681 3.960 0.000 0.000 0.221 233 G HA3 -0.279 3.681 3.960 0.000 0.000 0.221 233 G C 1.707 176.449 174.900 -0.263 0.000 1.131 233 G CA 1.360 46.457 45.100 -0.004 0.000 0.756 233 G HN 0.626 nan 8.290 nan 0.000 0.572 234 A N 1.020 123.739 122.820 -0.168 0.000 1.874 234 A HA 0.414 4.734 4.320 0.000 0.000 0.214 234 A C 2.857 180.329 177.584 -0.187 0.000 1.189 234 A CA 1.956 53.870 52.037 -0.206 0.000 0.615 234 A CB -0.876 18.054 19.000 -0.118 0.000 0.830 234 A HN 0.868 nan 8.150 nan 0.000 0.443 235 A N -0.057 122.701 122.820 -0.102 0.000 1.927 235 A HA -0.243 4.077 4.320 0.000 0.000 0.220 235 A C 2.228 179.775 177.584 -0.060 0.000 1.185 235 A CA 1.794 53.797 52.037 -0.057 0.000 0.639 235 A CB -0.519 18.474 19.000 -0.010 0.000 0.820 235 A HN 0.433 nan 8.150 nan 0.000 0.451 236 R N -0.788 119.658 120.500 -0.092 0.000 2.115 236 R HA -0.026 4.314 4.340 0.000 0.000 0.226 236 R C 2.051 178.275 176.300 -0.127 0.000 1.100 236 R CA 1.289 57.364 56.100 -0.040 0.000 0.980 236 R CB -0.834 29.527 30.300 0.103 0.000 0.875 236 R HN 0.465 nan 8.270 nan 0.000 0.445 237 V N 0.803 120.479 119.914 -0.397 0.000 2.515 237 V HA -0.184 3.937 4.120 0.000 0.000 0.250 237 V C 2.532 178.640 176.094 0.023 0.000 1.058 237 V CA 1.432 63.574 62.300 -0.263 0.000 1.064 237 V CB -0.527 31.065 31.823 -0.385 0.000 0.675 237 V HN 0.255 nan 8.190 nan 0.000 0.461 238 R N -0.130 120.336 120.500 -0.056 0.000 2.073 238 R HA -0.167 4.173 4.340 0.000 0.000 0.234 238 R C 2.145 178.495 176.300 0.085 0.000 1.134 238 R CA 1.915 58.008 56.100 -0.011 0.000 0.952 238 R CB -0.271 30.004 30.300 -0.041 0.000 0.850 238 R HN 0.487 nan 8.270 nan 0.000 0.433 239 D N 0.505 120.951 120.400 0.075 0.000 2.078 239 D HA -0.186 4.454 4.640 0.000 0.000 0.193 239 D C 1.863 178.249 176.300 0.142 0.000 0.990 239 D CA 0.944 55.003 54.000 0.098 0.000 0.827 239 D CB -0.409 40.441 40.800 0.084 0.000 0.975 239 D HN 0.059 nan 8.370 nan 0.000 0.451 240 L N 0.232 121.558 121.223 0.171 0.000 2.011 240 L HA -0.266 4.074 4.340 0.000 0.000 0.225 240 L C 2.198 179.119 176.870 0.085 0.000 1.084 240 L CA 1.821 56.741 54.840 0.133 0.000 0.791 240 L CB -0.881 41.279 42.059 0.170 0.000 0.898 240 L HN -0.014 nan 8.230 nan 0.000 0.440 241 F N -0.448 119.539 119.950 0.062 0.000 2.365 241 F HA -0.094 4.433 4.527 0.000 0.000 0.300 241 F C 2.572 178.423 175.800 0.084 0.000 1.090 241 F CA 1.368 59.417 58.000 0.082 0.000 1.408 241 F CB -0.514 38.503 39.000 0.028 0.000 1.060 241 F HN 0.318 nan 8.300 nan 0.000 0.534 242 E N -0.371 119.964 120.200 0.225 0.000 2.216 242 E HA -0.110 4.240 4.350 0.000 0.000 0.192 242 E C 1.766 178.426 176.600 0.100 0.000 0.988 242 E CA 1.191 57.674 56.400 0.139 0.000 0.834 242 E CB 0.097 29.854 29.700 0.095 0.000 0.772 242 E HN 0.279 nan 8.360 nan 0.000 0.479 243 T N 0.123 114.743 114.554 0.109 0.000 2.894 243 T HA 0.030 4.381 4.350 0.000 0.000 0.258 243 T C 1.824 176.612 174.700 0.146 0.000 1.043 243 T CA 0.924 63.092 62.100 0.114 0.000 1.141 243 T CB -0.070 68.882 68.868 0.139 0.000 0.873 243 T HN 0.239 nan 8.240 nan 0.000 0.449 244 A N 1.711 124.602 122.820 0.118 0.000 1.933 244 A HA -0.025 4.295 4.320 0.000 0.000 0.218 244 A C 2.522 180.163 177.584 0.095 0.000 1.175 244 A CA 2.307 54.403 52.037 0.098 0.000 0.628 244 A CB -0.992 18.001 19.000 -0.012 0.000 0.814 244 A HN 0.539 nan 8.150 nan 0.000 0.444 245 K N -0.817 119.648 120.400 0.109 0.000 2.063 245 K HA -0.114 4.206 4.320 0.000 0.000 0.208 245 K C 2.268 178.869 176.600 0.000 0.000 1.048 245 K CA 2.222 58.560 56.287 0.086 0.000 0.928 245 K CB -1.536 31.034 32.500 0.117 0.000 0.713 245 K HN 0.774 nan 8.250 nan 0.000 0.442 246 R N 1.082 121.543 120.500 -0.065 0.000 2.339 246 R HA -0.000 4.340 4.340 0.000 0.000 0.199 246 R C 0.989 177.009 176.300 -0.466 0.000 1.018 246 R CA 1.117 57.072 56.100 -0.241 0.000 1.036 246 R CB -0.905 29.216 30.300 -0.298 0.000 0.899 246 R HN 0.833 nan 8.270 nan 0.000 0.473 247 H N -1.679 117.389 119.070 -0.003 0.000 2.885 247 H HA 0.441 4.997 4.556 0.000 0.000 0.237 247 H C -0.324 174.983 175.328 -0.034 0.000 1.229 247 H CA -0.267 55.771 56.048 -0.016 0.000 0.947 247 H CB 0.207 29.962 29.762 -0.013 0.000 2.223 247 H HN 0.531 nan 8.280 nan 0.000 0.628 248 A N 2.810 125.647 122.820 0.029 0.000 2.371 248 A HA 0.443 4.764 4.320 0.000 0.000 0.257 248 A C -1.680 175.873 177.584 -0.052 0.000 1.089 248 A CA -0.940 51.080 52.037 -0.028 0.000 0.794 248 A CB 0.335 19.302 19.000 -0.054 0.000 1.029 248 A HN 0.082 nan 8.150 nan 0.000 0.488 249 P HA 0.555 nan 4.420 nan 0.000 0.276 249 P C -0.456 176.790 177.300 -0.091 0.000 1.252 249 P CA -0.134 62.871 63.100 -0.157 0.000 0.802 249 P CB 0.736 32.267 31.700 -0.282 0.000 1.035 250 C N -1.010 118.239 119.300 -0.086 0.000 3.165 250 C HA 0.621 5.081 4.460 0.000 0.000 0.345 250 C C -1.222 173.759 174.990 -0.015 0.000 1.367 250 C CA -0.933 58.067 59.018 -0.031 0.000 1.205 250 C CB 0.172 27.910 27.740 -0.004 0.000 1.447 250 C HN 0.511 nan 8.230 nan 0.000 0.451 251 I N 1.451 122.035 120.570 0.024 0.000 2.433 251 I HA 0.590 4.760 4.170 0.000 0.000 0.292 251 I C -0.701 175.377 176.117 -0.066 0.000 1.001 251 I CA -0.696 60.631 61.300 0.044 0.000 1.119 251 I CB 2.026 40.139 38.000 0.187 0.000 1.289 251 I HN 0.596 nan 8.210 nan 0.000 0.438 252 V N 6.822 126.690 119.914 -0.077 0.000 2.357 252 V HA 0.271 4.391 4.120 0.000 0.000 0.284 252 V C -0.604 175.425 176.094 -0.109 0.000 1.018 252 V CA -0.556 61.640 62.300 -0.173 0.000 0.841 252 V CB 1.397 33.055 31.823 -0.274 0.000 0.991 252 V HN 0.407 nan 8.190 nan 0.000 0.437 253 F N 6.554 126.275 119.950 -0.382 0.000 2.371 253 F HA 0.564 5.091 4.527 0.000 0.000 0.363 253 F C -0.043 175.684 175.800 -0.122 0.000 1.122 253 F CA -0.811 57.041 58.000 -0.246 0.000 1.129 253 F CB 0.708 39.439 39.000 -0.448 0.000 1.173 253 F HN 0.260 nan 8.300 nan 0.000 0.489 254 I N 5.355 125.635 120.570 -0.483 0.000 2.297 254 I HA 0.122 4.292 4.170 0.000 0.000 0.291 254 I C 0.001 175.813 176.117 -0.508 0.000 1.033 254 I CA -0.389 60.738 61.300 -0.287 0.000 1.253 254 I CB 0.493 38.448 38.000 -0.075 0.000 1.396 254 I HN 0.493 nan 8.210 nan 0.000 0.476 255 D N 5.346 125.604 120.400 -0.237 0.000 2.304 255 D HA 0.108 4.748 4.640 0.000 0.000 0.247 255 D C 0.205 176.448 176.300 -0.094 0.000 1.089 255 D CA 0.195 54.150 54.000 -0.075 0.000 0.910 255 D CB 0.762 41.654 40.800 0.153 0.000 1.199 255 D HN 0.484 nan 8.370 nan 0.000 0.426 256 E N 1.431 121.600 120.200 -0.052 0.000 2.273 256 E HA -0.245 4.105 4.350 0.000 0.000 0.177 256 E C 0.582 177.132 176.600 -0.084 0.000 1.511 256 E CA -0.192 56.177 56.400 -0.052 0.000 0.675 256 E CB -0.689 28.993 29.700 -0.030 0.000 1.094 256 E HN 0.415 nan 8.360 nan 0.000 0.348 257 I N 0.577 121.066 120.570 -0.135 0.000 3.001 257 I HA -0.140 4.030 4.170 0.000 0.000 0.268 257 I C 1.419 177.468 176.117 -0.114 0.000 1.267 257 I CA 1.169 62.373 61.300 -0.159 0.000 1.472 257 I CB 0.086 37.899 38.000 -0.312 0.000 1.089 257 I HN 0.319 nan 8.210 nan 0.000 0.468 258 D N 0.686 121.034 120.400 -0.087 0.000 2.269 258 D HA -0.071 4.569 4.640 0.000 0.000 0.208 258 D C 2.112 178.391 176.300 -0.035 0.000 0.963 258 D CA 1.093 55.057 54.000 -0.059 0.000 0.864 258 D CB 0.223 40.997 40.800 -0.044 0.000 0.936 258 D HN 0.488 nan 8.370 nan 0.000 0.505 259 A N 0.684 123.487 122.820 -0.027 0.000 1.968 259 A HA -0.063 4.257 4.320 0.000 0.000 0.217 259 A C 2.402 179.991 177.584 0.008 0.000 1.169 259 A CA 0.829 52.862 52.037 -0.007 0.000 0.638 259 A CB -0.158 18.839 19.000 -0.005 0.000 0.812 259 A HN 0.119 nan 8.150 nan 0.000 0.446 260 V N -1.219 118.698 119.914 0.006 0.000 2.795 260 V HA 0.062 4.182 4.120 0.000 0.000 0.243 260 V C 2.563 178.653 176.094 -0.007 0.000 1.069 260 V CA 1.427 63.739 62.300 0.020 0.000 1.089 260 V CB -0.678 31.175 31.823 0.050 0.000 0.756 260 V HN 0.535 nan 8.190 nan 0.000 0.471 261 G N 0.213 108.992 108.800 -0.034 0.000 2.603 261 G HA2 0.115 4.076 3.960 0.000 0.000 0.214 261 G HA3 0.115 4.076 3.960 0.000 0.000 0.214 261 G C 0.914 175.796 174.900 -0.029 0.000 1.140 261 G CA 0.573 45.648 45.100 -0.041 0.000 0.800 261 G HN 0.585 nan 8.290 nan 0.000 0.533 262 R N 0.515 121.000 120.500 -0.025 0.000 2.229 262 R HA 0.702 5.042 4.340 0.000 0.000 0.328 262 R C 0.350 176.644 176.300 -0.010 0.000 1.009 262 R CA 0.016 56.105 56.100 -0.018 0.000 0.864 262 R CB -0.713 29.576 30.300 -0.020 0.000 1.085 262 R HN 0.562 nan 8.270 nan 0.000 0.453 263 K N 1.703 122.098 120.400 -0.008 0.000 2.321 263 K HA 0.388 4.708 4.320 0.000 0.000 0.266 263 K C 0.922 177.521 176.600 -0.002 0.000 1.215 263 K CA 0.869 57.153 56.287 -0.004 0.000 1.225 263 K CB -1.395 31.103 32.500 -0.004 0.000 0.827 263 K HN 1.409 nan 8.250 nan 0.000 0.478 273 D N 1.698 122.108 120.400 0.017 0.000 2.104 273 D HA -0.202 4.438 4.640 0.000 0.000 0.194 273 D C 1.139 177.452 176.300 0.021 0.000 0.994 273 D CA 2.170 56.180 54.000 0.016 0.000 0.830 273 D CB -0.424 40.388 40.800 0.019 0.000 0.959 273 D HN 0.748 nan 8.370 nan 0.000 0.452 274 E N -0.358 119.862 120.200 0.033 0.000 2.023 274 E HA -0.089 4.261 4.350 0.000 0.000 0.196 274 E C 2.302 178.921 176.600 0.031 0.000 1.003 274 E CA 1.095 57.520 56.400 0.041 0.000 0.809 274 E CB -0.228 29.507 29.700 0.058 0.000 0.755 274 E HN 0.429 nan 8.360 nan 0.000 0.449 275 R N 0.500 121.018 120.500 0.030 0.000 2.094 275 R HA -0.192 4.148 4.340 0.000 0.000 0.239 275 R C 2.075 178.381 176.300 0.009 0.000 1.137 275 R CA 1.553 57.668 56.100 0.025 0.000 0.943 275 R CB -0.096 30.216 30.300 0.019 0.000 0.850 275 R HN 0.163 nan 8.270 nan 0.000 0.433 276 E N 0.363 120.565 120.200 0.003 0.000 2.153 276 E HA -0.200 4.150 4.350 0.000 0.000 0.194 276 E C 1.980 178.570 176.600 -0.018 0.000 0.988 276 E CA 1.196 57.592 56.400 -0.007 0.000 0.811 276 E CB -0.045 29.651 29.700 -0.006 0.000 0.746 276 E HN 0.515 nan 8.360 nan 0.000 0.466 277 Q N -0.370 119.420 119.800 -0.016 0.000 2.245 277 Q HA -0.022 4.319 4.340 0.000 0.000 0.201 277 Q C 1.884 177.852 176.000 -0.055 0.000 0.955 277 Q CA 1.175 56.959 55.803 -0.031 0.000 0.870 277 Q CB 0.170 28.896 28.738 -0.020 0.000 0.945 277 Q HN 0.205 nan 8.270 nan 0.000 0.461 278 T N 1.275 115.802 114.554 -0.045 0.000 2.896 278 T HA -0.073 4.278 4.350 0.000 0.000 0.263 278 T C 1.731 176.393 174.700 -0.063 0.000 1.050 278 T CA 0.488 62.541 62.100 -0.078 0.000 1.140 278 T CB -0.097 68.759 68.868 -0.020 0.000 0.877 278 T HN 0.093 nan 8.240 nan 0.000 0.457 279 L N 2.284 123.488 121.223 -0.031 0.000 2.017 279 L HA -0.012 4.328 4.340 0.000 0.000 0.208 279 L C 1.976 178.816 176.870 -0.050 0.000 1.073 279 L CA 1.705 56.530 54.840 -0.026 0.000 0.745 279 L CB -0.953 41.097 42.059 -0.015 0.000 0.894 279 L HN 0.081 nan 8.230 nan 0.000 0.432 280 N N -0.268 118.399 118.700 -0.055 0.000 2.043 280 N HA -0.269 4.471 4.740 0.000 0.000 0.193 280 N C 1.887 177.334 175.510 -0.105 0.000 1.037 280 N CA 1.672 54.681 53.050 -0.068 0.000 0.851 280 N CB -0.373 38.079 38.487 -0.058 0.000 1.027 280 N HN 0.462 nan 8.380 nan 0.000 0.422 281 Q N 0.779 120.506 119.800 -0.122 0.000 2.135 281 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 281 Q C 1.945 177.799 176.000 -0.243 0.000 0.981 281 Q CA 0.907 56.607 55.803 -0.172 0.000 0.856 281 Q CB -0.404 28.228 28.738 -0.177 0.000 0.902 281 Q HN 0.300 nan 8.270 nan 0.000 0.425 282 L N -0.686 120.416 121.223 -0.201 0.000 2.027 282 L HA -0.123 4.217 4.340 0.000 0.000 0.206 282 L C 1.708 178.422 176.870 -0.259 0.000 1.074 282 L CA 1.529 56.232 54.840 -0.229 0.000 0.745 282 L CB -0.788 41.248 42.059 -0.039 0.000 0.898 282 L HN 0.288 nan 8.230 nan 0.000 0.433 283 L N -0.929 120.202 121.223 -0.154 0.000 2.012 283 L HA -0.182 4.158 4.340 0.000 0.000 0.210 283 L C 2.665 179.411 176.870 -0.206 0.000 1.073 283 L CA 1.516 56.277 54.840 -0.133 0.000 0.748 283 L CB -1.578 40.436 42.059 -0.076 0.000 0.891 283 L HN 0.142 nan 8.230 nan 0.000 0.431 284 V N -0.396 119.389 119.914 -0.216 0.000 2.295 284 V HA -0.241 3.879 4.120 0.000 0.000 0.246 284 V C 2.583 178.472 176.094 -0.343 0.000 1.049 284 V CA 1.428 63.594 62.300 -0.224 0.000 1.024 284 V CB -0.492 31.221 31.823 -0.183 0.000 0.648 284 V HN 0.398 nan 8.190 nan 0.000 0.447 285 E N -0.210 119.688 120.200 -0.503 0.000 2.097 285 E HA -0.225 4.125 4.350 0.000 0.000 0.196 285 E C 2.135 178.156 176.600 -0.964 0.000 1.000 285 E CA 1.496 57.414 56.400 -0.804 0.000 0.804 285 E CB -0.364 28.506 29.700 -1.384 0.000 0.740 285 E HN 0.545 nan 8.360 nan 0.000 0.454 286 M N 0.401 119.525 119.600 -0.792 0.000 2.394 286 M HA -0.091 4.390 4.480 0.000 0.000 0.264 286 M C 0.746 176.746 176.300 -0.500 0.000 1.073 286 M CA 0.883 55.748 55.300 -0.724 0.000 1.111 286 M CB -0.034 32.362 32.600 -0.339 0.000 1.401 286 M HN -0.113 nan 8.290 nan 0.000 0.448 287 D N -0.153 120.039 120.400 -0.346 0.000 2.354 287 D HA 0.063 4.703 4.640 0.000 0.000 0.209 287 D C 1.752 177.962 176.300 -0.149 0.000 1.015 287 D CA 0.499 54.395 54.000 -0.174 0.000 0.867 287 D CB -0.056 40.668 40.800 -0.126 0.000 0.933 287 D HN 0.342 nan 8.370 nan 0.000 0.520 288 G N -0.099 108.544 108.800 -0.263 0.000 3.124 288 G HA2 -0.016 3.944 3.960 0.000 0.000 0.212 288 G HA3 -0.016 3.944 3.960 0.000 0.000 0.212 288 G C 0.122 175.037 174.900 0.024 0.000 1.181 288 G CA -0.214 44.799 45.100 -0.144 0.000 0.803 288 G HN -0.021 nan 8.290 nan 0.000 0.529 289 F N 0.753 120.699 119.950 -0.006 0.000 2.375 289 F HA 0.583 5.110 4.527 0.000 0.000 0.333 289 F C 0.705 176.515 175.800 0.017 0.000 1.104 289 F CA -1.584 56.429 58.000 0.022 0.000 1.149 289 F CB 0.808 39.825 39.000 0.028 0.000 1.190 289 F HN 0.172 nan 8.300 nan 0.000 0.533 290 E N 0.775 121.112 120.200 0.228 0.000 2.239 290 E HA 0.581 4.931 4.350 0.000 0.000 0.261 290 E C 0.879 177.523 176.600 0.074 0.000 1.016 290 E CA -0.077 56.393 56.400 0.116 0.000 0.882 290 E CB 0.352 30.104 29.700 0.087 0.000 1.190 290 E HN 0.645 nan 8.360 nan 0.000 0.415 291 K N -0.773 119.659 120.400 0.055 0.000 2.211 291 K HA 0.087 4.407 4.320 0.000 0.000 0.203 291 K C 1.525 178.157 176.600 0.053 0.000 1.050 291 K CA 1.993 58.304 56.287 0.040 0.000 0.945 291 K CB -0.955 31.567 32.500 0.035 0.000 0.732 291 K HN 0.968 nan 8.250 nan 0.000 0.451 292 D N 0.744 121.177 120.400 0.056 0.000 2.587 292 D HA 0.282 4.923 4.640 0.000 0.000 0.233 292 D C 0.123 176.450 176.300 0.045 0.000 1.213 292 D CA 0.258 54.297 54.000 0.066 0.000 0.827 292 D CB -0.160 40.670 40.800 0.051 0.000 1.006 292 D HN 0.355 nan 8.370 nan 0.000 0.490 293 T N 0.921 115.488 114.554 0.022 0.000 2.929 293 T HA 0.579 4.930 4.350 0.000 0.000 0.331 293 T C 0.352 175.004 174.700 -0.081 0.000 1.120 293 T CA -0.291 61.766 62.100 -0.072 0.000 0.973 293 T CB 0.988 69.744 68.868 -0.187 0.000 1.036 293 T HN 0.526 nan 8.240 nan 0.000 0.502 294 A N 4.374 127.156 122.820 -0.063 0.000 2.395 294 A HA 0.721 5.041 4.320 0.000 0.000 0.286 294 A C 0.190 177.655 177.584 -0.198 0.000 1.193 294 A CA -0.414 51.520 52.037 -0.173 0.000 0.852 294 A CB -0.512 18.272 19.000 -0.361 0.000 1.118 294 A HN 1.029 nan 8.150 nan 0.000 0.524 295 I N 2.188 122.670 120.570 -0.148 0.000 2.710 295 I HA 0.193 4.363 4.170 0.000 0.000 0.288 295 I C -2.039 174.016 176.117 -0.104 0.000 1.683 295 I CA -0.553 60.657 61.300 -0.150 0.000 1.107 295 I CB 0.655 38.542 38.000 -0.188 0.000 1.590 295 I HN 0.293 nan 8.210 nan 0.000 0.448 296 V N 7.379 127.297 119.914 0.006 0.000 2.417 296 V HA 0.491 4.611 4.120 0.000 0.000 0.291 296 V C 0.002 176.138 176.094 0.071 0.000 1.024 296 V CA -0.654 61.678 62.300 0.054 0.000 0.861 296 V CB 1.611 33.493 31.823 0.099 0.000 0.985 296 V HN 0.462 nan 8.190 nan 0.000 0.436 297 V N 6.295 126.255 119.914 0.076 0.000 2.432 297 V HA 0.467 4.587 4.120 0.000 0.000 0.275 297 V C 0.122 176.285 176.094 0.115 0.000 1.043 297 V CA -0.160 62.188 62.300 0.079 0.000 0.925 297 V CB 1.177 33.053 31.823 0.088 0.000 0.985 297 V HN 0.820 nan 8.190 nan 0.000 0.466 298 M N 3.979 123.702 119.600 0.204 0.000 2.528 298 M HA 0.827 5.307 4.480 0.000 0.000 0.321 298 M C -0.234 176.119 176.300 0.088 0.000 1.153 298 M CA -0.348 55.124 55.300 0.287 0.000 0.951 298 M CB 2.316 35.157 32.600 0.401 0.000 1.705 298 M HN 0.753 nan 8.290 nan 0.000 0.451 299 A N 1.627 124.491 122.820 0.072 0.000 2.569 299 A HA 1.019 5.339 4.320 0.000 0.000 0.290 299 A C -1.782 175.695 177.584 -0.177 0.000 1.136 299 A CA -0.698 51.135 52.037 -0.341 0.000 0.710 299 A CB 1.701 20.423 19.000 -0.464 0.000 1.303 299 A HN 0.882 nan 8.150 nan 0.000 0.413 300 A N -0.216 122.487 122.820 -0.196 0.000 2.449 300 A HA 0.909 5.229 4.320 0.000 0.000 0.302 300 A C -0.449 177.120 177.584 -0.025 0.000 1.048 300 A CA -0.041 52.011 52.037 0.025 0.000 0.708 300 A CB 1.715 20.867 19.000 0.254 0.000 1.274 300 A HN 1.741 nan 8.150 nan 0.000 0.410 301 T N -0.204 114.350 114.554 -0.000 0.000 2.821 301 T HA 0.484 4.835 4.350 0.000 0.000 0.306 301 T C 0.007 174.711 174.700 0.007 0.000 1.313 301 T CA -0.085 62.005 62.100 -0.016 0.000 1.012 301 T CB 1.115 69.950 68.868 -0.055 0.000 1.298 301 T HN 0.719 nan 8.240 nan 0.000 0.502 302 N N 0.546 119.247 118.700 0.001 0.000 2.463 302 N HA 0.262 5.003 4.740 0.000 0.000 0.183 302 N C 0.642 176.152 175.510 0.000 0.000 1.064 302 N CA 0.054 53.108 53.050 0.006 0.000 0.879 302 N CB 0.254 38.745 38.487 0.006 0.000 1.148 302 N HN 0.605 nan 8.380 nan 0.000 0.451 303 R N 1.082 121.577 120.500 -0.007 0.000 2.494 303 R HA 0.466 4.807 4.340 0.000 0.000 0.284 303 R C -2.367 173.925 176.300 -0.014 0.000 1.525 303 R CA -1.518 54.577 56.100 -0.008 0.000 1.460 303 R CB -0.050 30.244 30.300 -0.009 0.000 1.134 303 R HN 0.090 nan 8.270 nan 0.000 0.592 304 P HA -0.145 nan 4.420 nan 0.000 0.220 304 P C 0.427 177.722 177.300 -0.009 0.000 1.148 304 P CA 1.556 64.648 63.100 -0.013 0.000 0.803 304 P CB 0.373 32.072 31.700 -0.001 0.000 0.782 305 D N 1.052 121.449 120.400 -0.004 0.000 2.104 305 D HA -0.194 4.446 4.640 0.000 0.000 0.194 305 D C 1.427 177.723 176.300 -0.006 0.000 0.994 305 D CA 1.101 55.100 54.000 -0.002 0.000 0.830 305 D CB -1.472 39.328 40.800 -0.001 0.000 0.959 305 D HN 0.314 nan 8.370 nan 0.000 0.452 306 I N -1.936 118.628 120.570 -0.010 0.000 3.837 306 I HA 0.342 4.512 4.170 0.000 0.000 0.332 306 I C -0.503 175.604 176.117 -0.017 0.000 1.484 306 I CA -0.716 60.577 61.300 -0.011 0.000 1.223 306 I CB -0.103 37.891 38.000 -0.010 0.000 1.257 306 I HN -0.099 nan 8.210 nan 0.000 0.421 307 L N 1.497 122.707 121.223 -0.021 0.000 2.317 307 L HA 0.461 4.801 4.340 0.000 0.000 0.281 307 L C 0.125 176.982 176.870 -0.021 0.000 1.024 307 L CA -0.162 54.659 54.840 -0.032 0.000 0.810 307 L CB 1.296 43.326 42.059 -0.049 0.000 1.240 307 L HN 0.162 nan 8.230 nan 0.000 0.427 308 D N 5.756 126.144 120.400 -0.020 0.000 2.570 308 D HA -0.046 4.594 4.640 0.000 0.000 0.243 308 D C -1.680 174.620 176.300 -0.001 0.000 1.171 308 D CA -0.715 53.279 54.000 -0.010 0.000 0.879 308 D CB 1.429 42.223 40.800 -0.010 0.000 1.143 308 D HN 0.386 nan 8.370 nan 0.000 0.511 309 P HA -0.192 nan 4.420 nan 0.000 0.218 309 P C 0.920 178.234 177.300 0.023 0.000 1.146 309 P CA 1.724 64.832 63.100 0.013 0.000 0.820 309 P CB 0.183 31.889 31.700 0.009 0.000 0.778 310 A N -0.945 121.887 122.820 0.019 0.000 1.933 310 A HA -0.156 4.164 4.320 0.000 0.000 0.218 310 A C 2.092 179.708 177.584 0.054 0.000 1.175 310 A CA 1.265 53.317 52.037 0.025 0.000 0.628 310 A CB -1.561 17.446 19.000 0.011 0.000 0.814 310 A HN 0.156 nan 8.150 nan 0.000 0.444 311 L N -0.891 120.370 121.223 0.063 0.000 2.265 311 L HA -0.093 4.248 4.340 0.000 0.000 0.215 311 L C 1.627 178.621 176.870 0.206 0.000 1.117 311 L CA 0.741 55.662 54.840 0.135 0.000 0.782 311 L CB -0.203 41.876 42.059 0.033 0.000 0.914 311 L HN 0.367 nan 8.230 nan 0.000 0.441 312 L N -1.437 119.858 121.223 0.120 0.000 2.640 312 L HA 0.152 4.492 4.340 0.000 0.000 0.230 312 L C 0.833 177.755 176.870 0.086 0.000 1.123 312 L CA -0.271 54.642 54.840 0.121 0.000 0.900 312 L CB -0.035 42.071 42.059 0.077 0.000 1.146 312 L HN 0.045 nan 8.230 nan 0.000 0.484 313 R N 1.727 122.267 120.500 0.067 0.000 2.594 313 R HA 0.179 4.519 4.340 0.000 0.000 0.272 313 R C -2.097 174.225 176.300 0.037 0.000 1.074 313 R CA -1.670 54.454 56.100 0.041 0.000 1.105 313 R CB 0.030 30.346 30.300 0.027 0.000 1.008 313 R HN -0.144 nan 8.270 nan 0.000 0.472 314 P HA -0.139 nan 4.420 nan 0.000 0.263 314 P C 0.410 177.716 177.300 0.010 0.000 1.175 314 P CA 0.991 64.102 63.100 0.017 0.000 0.761 314 P CB 0.620 32.328 31.700 0.013 0.000 0.794 315 G N 2.528 111.331 108.800 0.004 0.000 2.213 315 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 315 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 315 G C 0.554 175.445 174.900 -0.015 0.000 0.992 315 G CA 0.188 45.290 45.100 0.003 0.000 0.632 315 G HN 0.592 nan 8.290 nan 0.000 0.511 316 R N -1.337 119.147 120.500 -0.026 0.000 2.721 316 R HA 0.663 5.003 4.340 0.000 0.000 0.104 316 R C -0.218 175.981 176.300 -0.169 0.000 1.052 316 R CA -0.642 55.408 56.100 -0.083 0.000 0.852 316 R CB -0.208 30.117 30.300 0.043 0.000 0.799 316 R HN 0.036 nan 8.270 nan 0.000 0.373 317 F N 3.161 123.136 119.950 0.041 0.000 2.626 317 F HA 0.100 4.627 4.527 0.000 0.000 0.353 317 F C 0.417 176.237 175.800 0.033 0.000 1.230 317 F CA -0.173 57.853 58.000 0.043 0.000 1.298 317 F CB 0.079 39.098 39.000 0.031 0.000 1.670 317 F HN 0.341 nan 8.300 nan 0.000 0.633 318 D N 0.861 121.321 120.400 0.100 0.000 2.587 318 D HA 0.132 4.772 4.640 0.000 0.000 0.233 318 D C 0.176 176.517 176.300 0.067 0.000 1.213 318 D CA -0.325 53.722 54.000 0.077 0.000 0.827 318 D CB 0.148 40.972 40.800 0.041 0.000 1.006 318 D HN 0.247 nan 8.370 nan 0.000 0.490 319 R N 0.233 120.790 120.500 0.094 0.000 2.523 319 R HA 0.314 4.654 4.340 0.000 0.000 0.278 319 R C -1.782 174.583 176.300 0.110 0.000 1.150 319 R CA -0.204 55.945 56.100 0.082 0.000 0.987 319 R CB 1.161 31.499 30.300 0.063 0.000 1.232 319 R HN -0.043 nan 8.270 nan 0.000 0.424 320 Q N 4.044 123.897 119.800 0.088 0.000 2.365 320 Q HA 0.630 4.970 4.340 0.000 0.000 0.269 320 Q C -0.671 175.372 176.000 0.072 0.000 1.061 320 Q CA -0.895 54.961 55.803 0.088 0.000 0.816 320 Q CB 3.028 31.808 28.738 0.071 0.000 1.325 320 Q HN 0.535 nan 8.270 nan 0.000 0.446 321 I N 1.463 122.078 120.570 0.074 0.000 2.478 321 I HA 0.500 4.670 4.170 0.000 0.000 0.287 321 I C -0.505 175.643 176.117 0.051 0.000 1.042 321 I CA -0.881 60.455 61.300 0.059 0.000 1.067 321 I CB 1.857 39.895 38.000 0.064 0.000 1.233 321 I HN 0.618 nan 8.210 nan 0.000 0.431 322 A N 7.663 130.506 122.820 0.038 0.000 2.371 322 A HA 0.763 5.083 4.320 0.000 0.000 0.257 322 A C -0.378 177.222 177.584 0.027 0.000 1.089 322 A CA 0.019 52.075 52.037 0.032 0.000 0.794 322 A CB 0.335 19.350 19.000 0.025 0.000 1.029 322 A HN 0.702 nan 8.150 nan 0.000 0.488 323 I N 2.566 123.152 120.570 0.028 0.000 2.497 323 I HA 0.197 4.367 4.170 0.000 0.000 0.284 323 I C -0.902 175.228 176.117 0.022 0.000 1.060 323 I CA -0.601 60.712 61.300 0.022 0.000 1.071 323 I CB 1.811 39.828 38.000 0.029 0.000 1.216 323 I HN 0.706 nan 8.210 nan 0.000 0.442 324 D N 5.113 125.523 120.400 0.017 0.000 2.383 324 D HA 0.401 5.042 4.640 0.000 0.000 0.248 324 D C 0.349 176.662 176.300 0.022 0.000 1.170 324 D CA -0.472 53.539 54.000 0.019 0.000 0.977 324 D CB 1.353 42.163 40.800 0.017 0.000 1.120 324 D HN 0.506 nan 8.370 nan 0.000 0.481 325 A N 1.457 124.294 122.820 0.028 0.000 2.555 325 A HA 0.185 4.505 4.320 0.000 0.000 0.233 325 A C -1.858 175.747 177.584 0.035 0.000 1.060 325 A CA -0.689 51.371 52.037 0.038 0.000 0.759 325 A CB -0.614 18.416 19.000 0.050 0.000 0.995 325 A HN 0.397 nan 8.150 nan 0.000 0.506 326 P HA 0.133 nan 4.420 nan 0.000 0.269 326 P C -0.817 176.497 177.300 0.023 0.000 1.209 326 P CA -0.175 62.940 63.100 0.024 0.000 0.776 326 P CB 0.493 32.206 31.700 0.021 0.000 0.876 327 D N 0.801 121.207 120.400 0.011 0.000 2.383 327 D HA -0.056 4.584 4.640 0.000 0.000 0.248 327 D C 1.425 177.724 176.300 -0.001 0.000 1.170 327 D CA -0.761 53.243 54.000 0.007 0.000 0.977 327 D CB 0.001 40.802 40.800 0.002 0.000 1.120 327 D HN 0.087 nan 8.370 nan 0.000 0.481 328 V N 0.180 120.089 119.914 -0.007 0.000 2.418 328 V HA -0.361 3.759 4.120 0.000 0.000 0.258 328 V C 2.198 178.280 176.094 -0.020 0.000 1.088 328 V CA 2.905 65.194 62.300 -0.019 0.000 1.091 328 V CB -0.604 31.206 31.823 -0.021 0.000 0.669 328 V HN 0.688 nan 8.190 nan 0.000 0.461 329 K N 0.419 120.810 120.400 -0.014 0.000 2.044 329 K HA 0.103 4.423 4.320 0.000 0.000 0.204 329 K C 2.076 178.665 176.600 -0.018 0.000 1.049 329 K CA 1.701 57.979 56.287 -0.016 0.000 0.945 329 K CB -1.193 31.301 32.500 -0.010 0.000 0.724 329 K HN 0.439 nan 8.250 nan 0.000 0.440 330 G N 0.795 109.587 108.800 -0.013 0.000 2.450 330 G HA2 -0.265 3.696 3.960 0.000 0.000 0.220 330 G HA3 -0.265 3.696 3.960 0.000 0.000 0.220 330 G C 1.535 176.422 174.900 -0.020 0.000 1.130 330 G CA 0.781 45.871 45.100 -0.016 0.000 0.760 330 G HN 0.276 nan 8.290 nan 0.000 0.557 331 R N -0.126 120.367 120.500 -0.012 0.000 2.062 331 R HA 0.001 4.341 4.340 0.000 0.000 0.229 331 R C 2.430 178.715 176.300 -0.025 0.000 1.128 331 R CA 0.973 57.067 56.100 -0.011 0.000 0.960 331 R CB -0.417 29.870 30.300 -0.021 0.000 0.855 331 R HN 0.355 nan 8.270 nan 0.000 0.432 332 E N 0.832 121.013 120.200 -0.032 0.000 2.118 332 E HA -0.229 4.122 4.350 0.000 0.000 0.195 332 E C 1.850 178.427 176.600 -0.040 0.000 0.992 332 E CA 1.332 57.712 56.400 -0.035 0.000 0.804 332 E CB 0.230 29.911 29.700 -0.032 0.000 0.741 332 E HN 0.280 nan 8.360 nan 0.000 0.458 333 Q N 0.226 119.998 119.800 -0.048 0.000 2.016 333 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 333 Q C 2.537 178.476 176.000 -0.102 0.000 0.978 333 Q CA 1.059 56.819 55.803 -0.072 0.000 0.833 333 Q CB -0.397 28.292 28.738 -0.082 0.000 0.895 333 Q HN 0.424 nan 8.270 nan 0.000 0.427 334 I N 0.773 121.287 120.570 -0.094 0.000 2.208 334 I HA -0.312 3.858 4.170 0.000 0.000 0.245 334 I C 2.414 178.485 176.117 -0.076 0.000 1.097 334 I CA 0.976 62.207 61.300 -0.115 0.000 1.363 334 I CB -0.382 37.606 38.000 -0.021 0.000 1.051 334 I HN 0.124 nan 8.210 nan 0.000 0.413 335 L N 0.072 121.290 121.223 -0.008 0.000 1.989 335 L HA -0.215 4.125 4.340 0.000 0.000 0.211 335 L C 2.859 179.727 176.870 -0.004 0.000 1.071 335 L CA 1.365 56.221 54.840 0.026 0.000 0.749 335 L CB -0.580 41.481 42.059 0.004 0.000 0.890 335 L HN 0.179 nan 8.230 nan 0.000 0.431 336 R N -0.152 120.326 120.500 -0.036 0.000 2.139 336 R HA -0.168 4.172 4.340 0.000 0.000 0.243 336 R C 2.106 178.370 176.300 -0.059 0.000 1.145 336 R CA 1.450 57.526 56.100 -0.041 0.000 0.976 336 R CB -0.590 29.682 30.300 -0.046 0.000 0.866 336 R HN 0.443 nan 8.270 nan 0.000 0.449 337 I N -0.213 120.286 120.570 -0.117 0.000 2.094 337 I HA -0.276 3.894 4.170 0.000 0.000 0.234 337 I C 2.339 178.377 176.117 -0.132 0.000 1.063 337 I CA 1.188 62.382 61.300 -0.177 0.000 1.328 337 I CB -0.493 37.314 38.000 -0.321 0.000 1.058 337 I HN 0.199 nan 8.210 nan 0.000 0.400 338 H N 0.743 119.797 119.070 -0.026 0.000 2.426 338 H HA -0.137 4.419 4.556 0.000 0.000 0.298 338 H C 2.141 177.461 175.328 -0.014 0.000 1.107 338 H CA 1.455 57.492 56.048 -0.018 0.000 1.298 338 H CB -0.464 29.291 29.762 -0.012 0.000 1.377 338 H HN 0.397 nan 8.280 nan 0.000 0.519 339 A N 1.156 124.029 122.820 0.089 0.000 2.178 339 A HA -0.021 4.299 4.320 0.000 0.000 0.218 339 A C 1.856 179.455 177.584 0.026 0.000 1.157 339 A CA 0.799 52.864 52.037 0.047 0.000 0.689 339 A CB -0.884 18.130 19.000 0.023 0.000 0.787 339 A HN 0.463 nan 8.150 nan 0.000 0.465 340 R N 0.008 120.519 120.500 0.018 0.000 2.404 340 R HA 0.418 4.758 4.340 0.000 0.000 0.315 340 R C 1.352 177.661 176.300 0.014 0.000 1.032 340 R CA 0.643 56.747 56.100 0.006 0.000 0.992 340 R CB -1.492 28.803 30.300 -0.009 0.000 0.959 340 R HN 1.910 nan 8.270 nan 0.000 0.428 341 G N 1.007 109.812 108.800 0.009 0.000 2.157 341 G HA2 -0.194 3.766 3.960 0.000 0.000 0.239 341 G HA3 -0.194 3.766 3.960 0.000 0.000 0.239 341 G C 0.122 175.029 174.900 0.010 0.000 0.982 341 G CA 0.322 45.428 45.100 0.009 0.000 0.650 341 G HN 0.654 nan 8.290 nan 0.000 0.527 342 K N 1.182 121.589 120.400 0.012 0.000 2.473 342 K HA 0.381 4.701 4.320 0.000 0.000 0.246 342 K C -2.745 173.858 176.600 0.006 0.000 1.011 342 K CA -1.840 54.453 56.287 0.010 0.000 0.984 342 K CB 1.998 34.508 32.500 0.016 0.000 1.250 342 K HN -0.021 nan 8.250 nan 0.000 0.454 343 P HA -0.073 nan 4.420 nan 0.000 0.250 343 P C -0.752 176.549 177.300 0.001 0.000 1.161 343 P CA 0.537 63.638 63.100 0.001 0.000 0.863 343 P CB 0.231 31.932 31.700 0.001 0.000 0.827 344 L N 2.310 123.533 121.223 -0.000 0.000 2.360 344 L HA 0.641 4.981 4.340 0.000 0.000 0.271 344 L C 0.995 177.863 176.870 -0.003 0.000 1.057 344 L CA -1.036 53.803 54.840 -0.001 0.000 0.803 344 L CB 1.231 43.289 42.059 -0.002 0.000 1.207 344 L HN 0.273 nan 8.230 nan 0.000 0.445 345 A N 1.192 124.010 122.820 -0.003 0.000 2.249 345 A HA 0.511 4.831 4.320 0.000 0.000 0.281 345 A C 0.990 178.571 177.584 -0.005 0.000 1.127 345 A CA 0.420 52.455 52.037 -0.004 0.000 0.833 345 A CB 0.226 19.224 19.000 -0.004 0.000 1.140 345 A HN 0.879 nan 8.150 nan 0.000 0.502 346 E N -0.342 119.855 120.200 -0.005 0.000 2.347 346 E HA -0.094 4.256 4.350 0.000 0.000 0.196 346 E C 0.855 177.451 176.600 -0.007 0.000 1.008 346 E CA 1.474 57.870 56.400 -0.006 0.000 0.852 346 E CB -0.771 28.925 29.700 -0.005 0.000 0.783 346 E HN 0.804 nan 8.360 nan 0.000 0.505 347 D N -0.867 119.528 120.400 -0.007 0.000 2.340 347 D HA 0.056 4.697 4.640 0.000 0.000 0.220 347 D C 0.275 176.569 176.300 -0.010 0.000 1.039 347 D CA -0.110 53.885 54.000 -0.008 0.000 0.866 347 D CB 0.049 40.845 40.800 -0.008 0.000 0.913 347 D HN 0.238 nan 8.370 nan 0.000 0.523 348 V N 1.453 121.361 119.914 -0.010 0.000 2.415 348 V HA 0.093 4.213 4.120 0.000 0.000 0.267 348 V C 0.143 176.228 176.094 -0.015 0.000 1.042 348 V CA -0.203 62.090 62.300 -0.012 0.000 1.000 348 V CB 0.761 32.578 31.823 -0.010 0.000 1.015 348 V HN 0.133 nan 8.190 nan 0.000 0.478 349 D N 4.872 125.260 120.400 -0.019 0.000 2.485 349 D HA 0.228 4.868 4.640 0.000 0.000 0.256 349 D C 0.744 177.028 176.300 -0.027 0.000 1.141 349 D CA -0.489 53.498 54.000 -0.021 0.000 0.942 349 D CB 1.325 42.111 40.800 -0.022 0.000 1.003 349 D HN 0.276 nan 8.370 nan 0.000 0.507 350 L N 2.641 123.849 121.223 -0.025 0.000 2.127 350 L HA -0.098 4.242 4.340 0.000 0.000 0.211 350 L C 2.372 179.220 176.870 -0.036 0.000 1.089 350 L CA 1.508 56.331 54.840 -0.029 0.000 0.757 350 L CB -0.743 41.302 42.059 -0.023 0.000 0.899 350 L HN 0.449 nan 8.230 nan 0.000 0.434 351 A N -0.871 121.931 122.820 -0.031 0.000 1.877 351 A HA -0.226 4.095 4.320 0.000 0.000 0.216 351 A C 2.271 179.831 177.584 -0.039 0.000 1.186 351 A CA 1.945 53.963 52.037 -0.032 0.000 0.620 351 A CB -0.871 18.114 19.000 -0.025 0.000 0.822 351 A HN 0.353 nan 8.150 nan 0.000 0.443 352 L N -0.519 120.680 121.223 -0.039 0.000 2.056 352 L HA -0.062 4.278 4.340 0.000 0.000 0.207 352 L C 2.260 179.091 176.870 -0.064 0.000 1.078 352 L CA 1.502 56.315 54.840 -0.045 0.000 0.749 352 L CB -0.384 41.653 42.059 -0.037 0.000 0.901 352 L HN 0.450 nan 8.230 nan 0.000 0.433 353 L N -0.679 120.504 121.223 -0.067 0.000 2.013 353 L HA -0.281 4.059 4.340 0.000 0.000 0.212 353 L C 2.539 179.327 176.870 -0.136 0.000 1.073 353 L CA 1.821 56.604 54.840 -0.096 0.000 0.753 353 L CB -0.576 41.436 42.059 -0.078 0.000 0.890 353 L HN 0.450 nan 8.230 nan 0.000 0.432 354 A N -0.486 122.270 122.820 -0.107 0.000 1.902 354 A HA -0.282 4.038 4.320 0.000 0.000 0.217 354 A C 2.261 179.777 177.584 -0.113 0.000 1.181 354 A CA 1.893 53.863 52.037 -0.112 0.000 0.623 354 A CB -0.517 18.442 19.000 -0.067 0.000 0.818 354 A HN 0.391 nan 8.150 nan 0.000 0.443 355 K N -0.735 119.615 120.400 -0.084 0.000 2.442 355 K HA -0.086 4.235 4.320 0.000 0.000 0.199 355 K C 1.240 177.791 176.600 -0.082 0.000 1.044 355 K CA 1.050 57.297 56.287 -0.068 0.000 0.941 355 K CB -0.039 32.432 32.500 -0.049 0.000 0.759 355 K HN 0.470 nan 8.250 nan 0.000 0.472 356 R N -0.789 119.636 120.500 -0.125 0.000 2.535 356 R HA 0.048 4.388 4.340 0.000 0.000 0.323 356 R C 0.013 176.168 176.300 -0.241 0.000 0.979 356 R CA 0.290 56.309 56.100 -0.136 0.000 1.120 356 R CB 1.152 31.386 30.300 -0.110 0.000 1.306 356 R HN 0.049 nan 8.270 nan 0.000 0.540 357 T N 0.130 114.456 114.554 -0.379 0.000 3.377 357 T HA 0.293 4.644 4.350 0.000 0.000 0.270 357 T C -2.450 172.058 174.700 -0.320 0.000 1.586 357 T CA -1.893 59.703 62.100 -0.840 0.000 1.487 357 T CB 0.826 68.809 68.868 -1.475 0.000 0.994 357 T HN -0.094 nan 8.240 nan 0.000 0.689 358 P HA 0.398 nan 4.420 nan 0.000 0.279 358 P C 1.050 178.501 177.300 0.253 0.000 1.239 358 P CA 0.509 63.664 63.100 0.092 0.000 0.789 358 P CB 1.081 32.810 31.700 0.049 0.000 0.933 359 G N 1.474 110.396 108.800 0.203 0.000 2.199 359 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 359 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 359 G C -0.113 174.911 174.900 0.206 0.000 0.982 359 G CA -0.422 44.781 45.100 0.171 0.000 0.632 359 G HN 0.387 nan 8.290 nan 0.000 0.529 360 F N 0.809 120.760 119.950 0.002 0.000 2.418 360 F HA 0.562 5.089 4.527 0.000 0.000 0.341 360 F C 1.088 176.890 175.800 0.005 0.000 1.120 360 F CA -0.389 57.612 58.000 0.002 0.000 1.232 360 F CB 1.363 40.365 39.000 0.003 0.000 1.175 360 F HN 0.400 nan 8.300 nan 0.000 0.569 361 V N 0.267 120.256 119.914 0.125 0.000 3.096 361 V HA 0.725 4.846 4.120 0.000 0.000 0.319 361 V C 0.945 177.099 176.094 0.099 0.000 1.103 361 V CA -0.277 62.071 62.300 0.080 0.000 1.016 361 V CB 1.183 33.020 31.823 0.024 0.000 1.090 361 V HN 0.827 nan 8.190 nan 0.000 0.449 362 G N 0.220 109.070 108.800 0.084 0.000 2.516 362 G HA2 -0.143 3.817 3.960 0.000 0.000 0.221 362 G HA3 -0.143 3.817 3.960 0.000 0.000 0.221 362 G C 1.263 176.218 174.900 0.091 0.000 1.107 362 G CA 1.418 46.584 45.100 0.110 0.000 0.747 362 G HN 1.486 nan 8.290 nan 0.000 0.567 363 A N 1.202 124.048 122.820 0.043 0.000 1.855 363 A HA 0.044 4.364 4.320 0.000 0.000 0.213 363 A C 2.101 179.682 177.584 -0.006 0.000 1.195 363 A CA 1.761 53.797 52.037 -0.002 0.000 0.610 363 A CB -0.296 18.694 19.000 -0.017 0.000 0.837 363 A HN 0.251 nan 8.150 nan 0.000 0.444 364 D N 0.533 120.936 120.400 0.004 0.000 2.123 364 D HA -0.137 4.503 4.640 0.000 0.000 0.196 364 D C 1.733 178.141 176.300 0.179 0.000 0.992 364 D CA 1.101 55.109 54.000 0.015 0.000 0.833 364 D CB -0.436 40.254 40.800 -0.183 0.000 0.954 364 D HN 0.444 nan 8.370 nan 0.000 0.455 365 L N 0.142 121.495 121.223 0.216 0.000 2.478 365 L HA -0.020 4.320 4.340 0.000 0.000 0.223 365 L C 2.577 179.496 176.870 0.083 0.000 1.140 365 L CA 1.055 56.007 54.840 0.186 0.000 0.842 365 L CB -0.438 41.726 42.059 0.176 0.000 0.953 365 L HN 0.067 nan 8.230 nan 0.000 0.452 366 E N 0.160 120.343 120.200 -0.028 0.000 2.251 366 E HA -0.048 4.302 4.350 0.000 0.000 0.194 366 E C 1.944 178.451 176.600 -0.155 0.000 0.964 366 E CA 0.976 57.221 56.400 -0.259 0.000 0.868 366 E CB -1.045 28.306 29.700 -0.581 0.000 0.828 366 E HN 0.628 nan 8.360 nan 0.000 0.481 367 N N 0.639 119.295 118.700 -0.073 0.000 2.207 367 N HA 0.082 4.822 4.740 0.000 0.000 0.182 367 N C 2.109 177.614 175.510 -0.009 0.000 1.020 367 N CA 1.086 54.110 53.050 -0.044 0.000 0.858 367 N CB -0.450 38.019 38.487 -0.030 0.000 0.991 367 N HN 0.403 nan 8.380 nan 0.000 0.427 368 L N -0.191 121.050 121.223 0.030 0.000 2.051 368 L HA -0.181 4.159 4.340 0.000 0.000 0.214 368 L C 2.412 179.296 176.870 0.023 0.000 1.076 368 L CA 1.497 56.368 54.840 0.052 0.000 0.758 368 L CB -0.186 41.933 42.059 0.100 0.000 0.890 368 L HN 0.469 nan 8.230 nan 0.000 0.433 369 L N -0.354 120.876 121.223 0.012 0.000 2.023 369 L HA -0.179 4.161 4.340 0.000 0.000 0.205 369 L C 2.922 179.790 176.870 -0.004 0.000 1.073 369 L CA 1.588 56.433 54.840 0.007 0.000 0.745 369 L CB -1.381 40.689 42.059 0.017 0.000 0.900 369 L HN 0.476 nan 8.230 nan 0.000 0.435 370 N N 0.303 118.990 118.700 -0.022 0.000 2.018 370 N HA -0.294 4.446 4.740 0.000 0.000 0.196 370 N C 1.983 177.486 175.510 -0.012 0.000 1.043 370 N CA 2.536 55.572 53.050 -0.023 0.000 0.856 370 N CB -1.301 37.162 38.487 -0.041 0.000 1.042 370 N HN 0.519 nan 8.380 nan 0.000 0.423 371 E N 0.073 120.268 120.200 -0.009 0.000 2.070 371 E HA 0.097 4.447 4.350 0.000 0.000 0.197 371 E C 2.497 179.098 176.600 0.002 0.000 1.004 371 E CA 2.073 58.472 56.400 -0.002 0.000 0.805 371 E CB -1.246 28.456 29.700 0.004 0.000 0.744 371 E HN 1.153 nan 8.360 nan 0.000 0.451 372 A N 0.342 123.165 122.820 0.005 0.000 2.121 372 A HA 0.371 4.691 4.320 0.000 0.000 0.218 372 A C 2.688 180.273 177.584 0.002 0.000 1.154 372 A CA 1.843 53.883 52.037 0.005 0.000 0.679 372 A CB -0.441 18.563 19.000 0.007 0.000 0.795 372 A HN 0.927 nan 8.150 nan 0.000 0.458 373 A N -0.099 122.721 122.820 0.001 0.000 1.897 373 A HA 0.065 4.385 4.320 0.000 0.000 0.215 373 A C 2.105 179.689 177.584 -0.001 0.000 1.181 373 A CA 1.256 53.294 52.037 0.000 0.000 0.620 373 A CB -0.456 18.544 19.000 -0.001 0.000 0.821 373 A HN 0.455 nan 8.150 nan 0.000 0.443 374 L N -0.510 120.712 121.223 -0.002 0.000 2.005 374 L HA -0.188 4.152 4.340 0.000 0.000 0.207 374 L C 3.173 180.043 176.870 -0.001 0.000 1.072 374 L CA 1.278 56.117 54.840 -0.002 0.000 0.744 374 L CB -1.054 41.003 42.059 -0.003 0.000 0.895 374 L HN 0.442 nan 8.230 nan 0.000 0.433 375 L N -0.360 120.864 121.223 0.000 0.000 2.089 375 L HA -0.227 4.113 4.340 0.000 0.000 0.213 375 L C 2.685 179.555 176.870 0.000 0.000 1.079 375 L CA 2.719 57.559 54.840 0.001 0.000 0.758 375 L CB -1.997 40.063 42.059 0.002 0.000 0.891 375 L HN 0.426 nan 8.230 nan 0.000 0.433 376 A N -1.556 121.264 122.820 0.000 0.000 1.903 376 A HA 0.363 4.683 4.320 0.000 0.000 0.213 376 A C 2.784 180.368 177.584 -0.000 0.000 1.185 376 A CA 1.736 53.773 52.037 0.000 0.000 0.628 376 A CB -0.781 18.219 19.000 0.000 0.000 0.830 376 A HN 1.262 nan 8.150 nan 0.000 0.446 377 A N 0.449 123.268 122.820 -0.000 0.000 1.858 377 A HA -0.176 4.144 4.320 0.000 0.000 0.216 377 A C 2.219 179.802 177.584 -0.001 0.000 1.190 377 A CA 1.554 53.590 52.037 -0.001 0.000 0.617 377 A CB -0.571 18.429 19.000 -0.001 0.000 0.827 377 A HN 0.510 nan 8.150 nan 0.000 0.443 378 R N -0.130 120.369 120.500 -0.001 0.000 2.103 378 R HA -0.158 4.182 4.340 0.000 0.000 0.242 378 R C 1.653 177.952 176.300 -0.001 0.000 1.142 378 R CA 1.619 57.718 56.100 -0.001 0.000 0.960 378 R CB -0.384 29.916 30.300 -0.001 0.000 0.858 378 R HN 0.657 nan 8.270 nan 0.000 0.439 379 E N -0.291 119.908 120.200 -0.000 0.000 2.511 379 E HA 0.017 4.367 4.350 0.000 0.000 0.196 379 E C 0.620 177.220 176.600 -0.000 0.000 1.066 379 E CA 0.319 56.719 56.400 -0.000 0.000 0.871 379 E CB 0.292 29.992 29.700 -0.000 0.000 0.863 379 E HN 0.540 nan 8.360 nan 0.000 0.520 380 G N 2.325 111.125 108.800 -0.001 0.000 2.221 380 G HA2 -0.322 3.638 3.960 0.000 0.000 0.265 380 G HA3 -0.322 3.638 3.960 0.000 0.000 0.265 380 G C -0.075 174.824 174.900 -0.001 0.000 1.041 380 G CA 0.265 45.364 45.100 -0.001 0.000 0.807 380 G HN 0.123 nan 8.290 nan 0.000 0.502 381 R N -1.265 119.235 120.500 -0.001 0.000 2.428 381 R HA 0.738 5.078 4.340 0.000 0.000 0.294 381 R C 1.327 177.627 176.300 -0.001 0.000 1.000 381 R CA 0.228 56.328 56.100 -0.001 0.000 0.960 381 R CB 0.519 30.819 30.300 -0.001 0.000 1.076 381 R HN 0.330 nan 8.270 nan 0.000 0.475 382 R N 1.870 122.370 120.500 -0.001 0.000 2.319 382 R HA 0.121 4.461 4.340 0.000 0.000 0.204 382 R C -0.028 176.272 176.300 -0.000 0.000 0.954 382 R CA 0.910 57.009 56.100 -0.001 0.000 1.066 382 R CB -0.680 29.620 30.300 -0.001 0.000 0.991 382 R HN 0.515 nan 8.270 nan 0.000 0.486 383 K N -0.497 119.903 120.400 -0.001 0.000 2.557 383 K HA 0.463 4.783 4.320 0.000 0.000 0.257 383 K C -1.270 175.330 176.600 -0.001 0.000 0.933 383 K CA -0.689 55.598 56.287 -0.001 0.000 0.820 383 K CB 2.401 34.900 32.500 -0.001 0.000 1.330 383 K HN 0.146 nan 8.250 nan 0.000 0.432 384 I N 2.649 123.219 120.570 -0.000 0.000 2.471 384 I HA 0.106 4.276 4.170 0.000 0.000 0.286 384 I C 0.804 176.920 176.117 -0.002 0.000 1.079 384 I CA -0.073 61.227 61.300 -0.000 0.000 1.398 384 I CB 0.776 38.776 38.000 0.001 0.000 1.403 384 I HN 0.637 nan 8.210 nan 0.000 0.530 385 T N 1.851 116.403 114.554 -0.002 0.000 2.948 385 T HA 0.313 4.663 4.350 0.000 0.000 0.285 385 T C 0.647 175.344 174.700 -0.005 0.000 1.019 385 T CA -0.908 61.190 62.100 -0.004 0.000 1.013 385 T CB 1.669 70.535 68.868 -0.003 0.000 1.117 385 T HN 0.559 nan 8.240 nan 0.000 0.533 386 M N 0.464 120.059 119.600 -0.007 0.000 2.346 386 M HA 0.043 4.523 4.480 0.000 0.000 0.263 386 M C 1.827 178.122 176.300 -0.009 0.000 1.064 386 M CA 1.514 56.807 55.300 -0.010 0.000 1.083 386 M CB -0.683 31.910 32.600 -0.013 0.000 1.399 386 M HN 0.496 nan 8.290 nan 0.000 0.435 387 K N 0.297 120.694 120.400 -0.006 0.000 2.031 387 K HA -0.067 4.253 4.320 0.000 0.000 0.205 387 K C 1.626 178.225 176.600 -0.001 0.000 1.049 387 K CA 1.329 57.613 56.287 -0.004 0.000 0.939 387 K CB -0.708 31.790 32.500 -0.003 0.000 0.717 387 K HN 0.401 nan 8.250 nan 0.000 0.438 388 D N 1.152 121.552 120.400 -0.001 0.000 2.123 388 D HA -0.173 4.467 4.640 0.000 0.000 0.196 388 D C 2.094 178.396 176.300 0.003 0.000 0.992 388 D CA 0.903 54.904 54.000 0.002 0.000 0.833 388 D CB -0.090 40.711 40.800 0.001 0.000 0.954 388 D HN 0.133 nan 8.370 nan 0.000 0.455 389 L N 0.920 122.143 121.223 -0.000 0.000 2.017 389 L HA -0.187 4.154 4.340 0.000 0.000 0.208 389 L C 2.435 179.305 176.870 -0.001 0.000 1.073 389 L CA 1.283 56.122 54.840 -0.002 0.000 0.745 389 L CB -0.430 41.623 42.059 -0.011 0.000 0.894 389 L HN 0.021 nan 8.230 nan 0.000 0.432 390 E N -0.067 120.130 120.200 -0.005 0.000 2.077 390 E HA -0.225 4.126 4.350 0.000 0.000 0.193 390 E C 2.338 178.945 176.600 0.011 0.000 0.989 390 E CA 1.358 57.757 56.400 -0.002 0.000 0.800 390 E CB -0.147 29.549 29.700 -0.005 0.000 0.746 390 E HN 0.630 nan 8.360 nan 0.000 0.452 391 E N 1.414 121.620 120.200 0.011 0.000 2.072 391 E HA 0.047 4.397 4.350 0.000 0.000 0.191 391 E C 1.727 178.340 176.600 0.022 0.000 0.985 391 E CA 0.900 57.309 56.400 0.015 0.000 0.801 391 E CB -0.658 29.048 29.700 0.009 0.000 0.750 391 E HN 0.286 nan 8.360 nan 0.000 0.452 392 A N 1.970 124.803 122.820 0.022 0.000 2.855 392 A HA 0.309 4.629 4.320 0.000 0.000 0.246 392 A C 1.432 179.047 177.584 0.052 0.000 1.871 392 A CA 0.687 52.742 52.037 0.029 0.000 1.569 392 A CB -1.855 17.160 19.000 0.025 0.000 0.836 392 A HN 0.728 nan 8.150 nan 0.000 0.625 393 S N 0.000 115.740 115.700 0.066 0.000 2.498 393 S HA 0.000 4.470 4.470 0.000 0.000 0.327 393 S CA 0.000 58.227 58.200 0.045 0.000 1.107 393 S CB 0.000 63.230 63.200 0.051 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517