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 2fsy_1_F DATA FIRST_RESID 128 DATA SEQUENCE GLRRLTIRDL LAQGRTSSNA LEYVREEVFT NNADVVAEKA LKPESDITFS DATA SEQUENCE KQTANVKTIA HWVQASRQVM DDAPMLQSYI NNRLMYGLAL KEEGQLLNGD DATA SEQUENCE GTGDNLEGLN KVATAYDTSL NATGDTRADI IAHAIYQVTE SEFSASGIVL DATA SEQUENCE NPRDWHNIAL LKDNEGRYIF GGPQAFTSNI MWGLPVVPTK AQAAGTFTVG DATA SEQUENCE GFDMASQVWD RMDATVEVSR EDRDNFVKNM LTILCEERLA LAHYRPTAII DATA SEQUENCE KGTFSS 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G C 0.000 174.897 174.900 -0.005 0.000 0.946 128 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 129 L N 1.913 123.130 121.223 -0.011 0.000 2.719 129 L HA 0.513 4.853 4.340 0.000 0.000 0.236 129 L C 0.958 177.826 176.870 -0.003 0.000 1.285 129 L CA -0.606 54.226 54.840 -0.014 0.000 1.222 129 L CB -0.207 41.838 42.059 -0.024 0.000 1.493 129 L HN 0.415 nan 8.230 nan 0.000 0.415 130 R N 1.225 121.724 120.500 -0.002 0.000 2.325 130 R HA 0.113 4.453 4.340 0.000 0.000 0.323 130 R C 0.989 177.282 176.300 -0.010 0.000 1.177 130 R CA -0.104 55.994 56.100 -0.003 0.000 1.018 130 R CB 0.119 30.417 30.300 -0.003 0.000 1.070 130 R HN 0.461 nan 8.270 nan 0.000 0.495 131 R N 3.836 124.330 120.500 -0.009 0.000 2.389 131 R HA -0.065 4.275 4.340 0.000 0.000 0.210 131 R C -0.174 176.095 176.300 -0.051 0.000 1.157 131 R CA 0.079 56.165 56.100 -0.023 0.000 1.169 131 R CB -0.278 30.021 30.300 -0.002 0.000 1.004 131 R HN 0.549 nan 8.270 nan 0.000 0.482 132 L N 0.912 122.107 121.223 -0.047 0.000 3.634 132 L HA -0.204 4.136 4.340 0.000 0.000 0.647 132 L C -0.608 176.214 176.870 -0.080 0.000 1.199 132 L CA 0.990 55.791 54.840 -0.066 0.000 1.027 132 L CB -1.832 40.172 42.059 -0.090 0.000 1.511 132 L HN 0.211 nan 8.230 nan 0.000 0.855 133 T N 3.078 117.595 114.554 -0.061 0.000 2.765 133 T HA -0.048 4.302 4.350 0.000 0.000 0.275 133 T C 1.853 176.495 174.700 -0.096 0.000 1.007 133 T CA 0.871 62.931 62.100 -0.066 0.000 1.175 133 T CB 0.063 68.902 68.868 -0.048 0.000 0.993 133 T HN 0.541 nan 8.240 nan 0.000 0.510 134 I N 4.609 125.112 120.570 -0.112 0.000 2.399 134 I HA -0.210 3.960 4.170 0.000 0.000 0.254 134 I C 2.585 178.622 176.117 -0.134 0.000 1.146 134 I CA 1.551 62.760 61.300 -0.151 0.000 1.412 134 I CB -0.165 37.752 38.000 -0.138 0.000 1.076 134 I HN 0.669 nan 8.210 nan 0.000 0.432 135 R N 0.706 121.148 120.500 -0.097 0.000 2.073 135 R HA -0.211 4.129 4.340 0.000 0.000 0.234 135 R C 1.786 178.035 176.300 -0.085 0.000 1.134 135 R CA 2.078 58.127 56.100 -0.084 0.000 0.952 135 R CB -0.420 29.838 30.300 -0.070 0.000 0.850 135 R HN 0.366 nan 8.270 nan 0.000 0.433 136 D N 1.036 121.389 120.400 -0.079 0.000 2.190 136 D HA -0.178 4.462 4.640 0.000 0.000 0.200 136 D C 1.918 178.179 176.300 -0.066 0.000 0.992 136 D CA 1.073 55.033 54.000 -0.067 0.000 0.854 136 D CB -0.124 40.642 40.800 -0.057 0.000 0.936 136 D HN 0.345 nan 8.370 nan 0.000 0.462 137 L N -0.130 121.038 121.223 -0.091 0.000 2.362 137 L HA -0.025 4.315 4.340 0.000 0.000 0.219 137 L C 0.939 177.808 176.870 -0.001 0.000 1.134 137 L CA 0.422 55.214 54.840 -0.080 0.000 0.807 137 L CB -0.120 41.794 42.059 -0.241 0.000 0.927 137 L HN -0.056 nan 8.230 nan 0.000 0.447 138 L N -1.112 120.090 121.223 -0.035 0.000 2.313 138 L HA 0.579 4.919 4.340 0.000 0.000 0.268 138 L C 0.345 177.158 176.870 -0.096 0.000 1.010 138 L CA -0.883 53.934 54.840 -0.039 0.000 0.814 138 L CB 1.316 43.341 42.059 -0.057 0.000 1.304 138 L HN -0.195 nan 8.230 nan 0.000 0.441 139 A N 1.208 123.945 122.820 -0.138 0.000 2.488 139 A HA 0.313 4.633 4.320 0.000 0.000 0.249 139 A C -0.357 177.058 177.584 -0.282 0.000 1.083 139 A CA -0.024 51.903 52.037 -0.184 0.000 0.768 139 A CB -0.036 18.854 19.000 -0.184 0.000 1.017 139 A HN 0.727 nan 8.150 nan 0.000 0.496 140 Q N 1.449 121.092 119.800 -0.261 0.000 2.394 140 Q HA 0.526 4.866 4.340 0.000 0.000 0.259 140 Q C 0.177 175.956 176.000 -0.368 0.000 1.021 140 Q CA -0.208 55.422 55.803 -0.289 0.000 0.805 140 Q CB 1.953 30.591 28.738 -0.166 0.000 1.226 140 Q HN 0.865 nan 8.270 nan 0.000 0.476 141 G N 1.974 110.400 108.800 -0.623 0.000 2.498 141 G HA2 0.635 4.595 3.960 0.000 0.000 0.312 141 G HA3 0.635 4.595 3.960 0.000 0.000 0.312 141 G C -0.838 173.932 174.900 -0.217 0.000 1.230 141 G CA -0.699 44.012 45.100 -0.647 0.000 0.968 141 G HN 0.403 nan 8.290 nan 0.000 0.481 142 R N -0.306 120.244 120.500 0.084 0.000 2.604 142 R HA 0.692 5.032 4.340 0.000 0.000 0.287 142 R C -0.245 176.307 176.300 0.420 0.000 0.970 142 R CA -0.513 55.724 56.100 0.229 0.000 0.946 142 R CB 2.106 32.479 30.300 0.121 0.000 1.127 142 R HN 0.540 nan 8.270 nan 0.000 0.473 143 T N -1.181 113.562 114.554 0.315 0.000 2.724 143 T HA 0.393 4.743 4.350 0.000 0.000 0.274 143 T C -0.283 174.478 174.700 0.102 0.000 0.984 143 T CA -0.331 61.887 62.100 0.196 0.000 1.024 143 T CB 1.175 70.118 68.868 0.125 0.000 1.320 143 T HN 0.617 nan 8.240 nan 0.000 0.555 144 S N -0.185 115.543 115.700 0.048 0.000 2.967 144 S HA 0.374 4.844 4.470 0.000 0.000 0.236 144 S C -0.319 174.285 174.600 0.007 0.000 0.804 144 S CA -0.554 57.664 58.200 0.031 0.000 1.223 144 S CB -0.248 62.972 63.200 0.032 0.000 1.268 144 S HN 0.472 nan 8.310 nan 0.000 0.573 145 S N 1.593 117.288 115.700 -0.009 0.000 2.745 145 S HA 0.507 4.977 4.470 0.000 0.000 0.306 145 S C 0.829 175.414 174.600 -0.025 0.000 1.137 145 S CA -0.639 57.546 58.200 -0.025 0.000 0.900 145 S CB 1.458 64.629 63.200 -0.050 0.000 1.176 145 S HN 0.291 nan 8.310 nan 0.000 0.520 146 N N 0.597 119.280 118.700 -0.029 0.000 2.188 146 N HA 0.063 4.803 4.740 0.000 0.000 0.184 146 N C 0.067 175.557 175.510 -0.034 0.000 1.018 146 N CA 1.499 54.533 53.050 -0.025 0.000 0.858 146 N CB -0.059 38.413 38.487 -0.026 0.000 0.989 146 N HN 0.693 nan 8.380 nan 0.000 0.426 147 A N -1.326 121.459 122.820 -0.057 0.000 2.524 147 A HA 0.649 4.969 4.320 0.000 0.000 0.303 147 A C -1.854 175.655 177.584 -0.126 0.000 1.195 147 A CA -0.734 51.258 52.037 -0.075 0.000 0.651 147 A CB 0.571 19.532 19.000 -0.064 0.000 1.323 147 A HN 0.074 nan 8.150 nan 0.000 0.479 148 L N 0.172 121.306 121.223 -0.148 0.000 2.401 148 L HA 0.596 4.936 4.340 0.000 0.000 0.266 148 L C -0.840 175.921 176.870 -0.181 0.000 0.991 148 L CA -0.319 54.397 54.840 -0.207 0.000 0.818 148 L CB 2.276 44.144 42.059 -0.318 0.000 1.321 148 L HN 0.782 nan 8.230 nan 0.000 0.413 149 E N 2.546 122.643 120.200 -0.170 0.000 2.220 149 E HA 0.393 4.743 4.350 0.000 0.000 0.256 149 E C -1.743 174.793 176.600 -0.106 0.000 0.881 149 E CA -0.626 55.660 56.400 -0.191 0.000 0.766 149 E CB 1.954 31.570 29.700 -0.140 0.000 1.187 149 E HN 0.400 nan 8.360 nan 0.000 0.419 150 Y N -0.615 119.658 120.300 -0.045 0.000 2.549 150 Y HA 0.740 5.290 4.550 0.000 0.000 0.339 150 Y C -0.720 175.173 175.900 -0.013 0.000 1.053 150 Y CA -1.480 56.589 58.100 -0.052 0.000 1.105 150 Y CB 0.693 39.102 38.460 -0.084 0.000 1.258 150 Y HN 0.073 nan 8.280 nan 0.000 0.478 151 V N 3.292 123.360 119.914 0.257 0.000 2.448 151 V HA 0.622 4.742 4.120 0.000 0.000 0.295 151 V C -0.415 175.841 176.094 0.270 0.000 1.025 151 V CA -0.953 61.483 62.300 0.226 0.000 0.859 151 V CB 1.176 33.095 31.823 0.161 0.000 0.988 151 V HN 0.933 nan 8.190 nan 0.000 0.431 152 R N 2.546 123.210 120.500 0.274 0.000 2.670 152 R HA 0.622 4.962 4.340 0.000 0.000 0.289 152 R C -0.479 175.865 176.300 0.075 0.000 0.965 152 R CA -0.755 55.452 56.100 0.179 0.000 0.899 152 R CB 2.239 32.650 30.300 0.185 0.000 1.173 152 R HN 0.711 nan 8.270 nan 0.000 0.456 153 E N 2.631 122.788 120.200 -0.071 0.000 2.265 153 E HA -0.032 4.318 4.350 0.000 0.000 0.272 153 E C -0.087 176.387 176.600 -0.210 0.000 1.067 153 E CA -0.208 55.956 56.400 -0.392 0.000 0.900 153 E CB 0.819 30.330 29.700 -0.316 0.000 1.017 153 E HN 0.588 nan 8.360 nan 0.000 0.431 154 E N 3.001 123.063 120.200 -0.229 0.000 2.012 154 E HA -0.001 4.349 4.350 0.000 0.000 0.192 154 E C 0.100 176.659 176.600 -0.070 0.000 0.977 154 E CA 0.816 57.161 56.400 -0.091 0.000 0.832 154 E CB 0.178 29.849 29.700 -0.048 0.000 0.790 154 E HN 0.349 nan 8.360 nan 0.000 0.466 155 V N 2.213 122.079 119.914 -0.079 0.000 2.376 155 V HA 0.175 4.295 4.120 0.000 0.000 0.287 155 V C -0.738 175.357 176.094 0.002 0.000 1.015 155 V CA -0.640 61.650 62.300 -0.017 0.000 0.834 155 V CB 1.089 32.909 31.823 -0.005 0.000 1.001 155 V HN 0.120 nan 8.190 nan 0.000 0.428 156 F N 4.176 124.069 119.950 -0.095 0.000 2.335 156 F HA 0.433 4.960 4.527 0.000 0.000 0.365 156 F C 0.875 176.651 175.800 -0.041 0.000 1.122 156 F CA -0.461 57.493 58.000 -0.076 0.000 1.151 156 F CB 0.850 39.807 39.000 -0.073 0.000 1.282 156 F HN 0.483 nan 8.300 nan 0.000 0.513 157 T N 5.152 119.781 114.554 0.126 0.000 3.185 157 T HA 0.025 4.375 4.350 0.000 0.000 0.287 157 T C 0.059 174.903 174.700 0.239 0.000 1.051 157 T CA -0.235 61.949 62.100 0.140 0.000 1.051 157 T CB -0.823 68.060 68.868 0.025 0.000 1.034 157 T HN 0.521 nan 8.240 nan 0.000 0.685 158 N N 3.120 122.070 118.700 0.417 0.000 2.401 158 N HA 0.112 4.852 4.740 0.000 0.000 0.255 158 N C 0.621 176.233 175.510 0.170 0.000 1.110 158 N CA -0.196 53.090 53.050 0.393 0.000 0.949 158 N CB 0.346 38.949 38.487 0.194 0.000 1.110 158 N HN 0.253 nan 8.380 nan 0.000 0.490 159 N N 1.895 120.677 118.700 0.136 0.000 2.177 159 N HA 0.111 4.851 4.740 0.000 0.000 0.218 159 N C -0.637 174.910 175.510 0.062 0.000 1.182 159 N CA -0.173 52.922 53.050 0.075 0.000 0.882 159 N CB 0.633 39.151 38.487 0.051 0.000 1.052 159 N HN 0.558 nan 8.380 nan 0.000 0.519 160 A N 1.160 124.028 122.820 0.080 0.000 2.553 160 A HA 0.138 4.458 4.320 0.000 0.000 0.258 160 A C 0.050 177.656 177.584 0.036 0.000 1.069 160 A CA 0.674 52.746 52.037 0.058 0.000 0.767 160 A CB -0.090 18.950 19.000 0.067 0.000 0.997 160 A HN 0.259 nan 8.150 nan 0.000 0.512 161 D N 0.884 121.301 120.400 0.027 0.000 2.752 161 D HA 0.486 5.126 4.640 0.000 0.000 0.313 161 D C -0.738 175.571 176.300 0.014 0.000 1.225 161 D CA -0.378 53.633 54.000 0.018 0.000 0.976 161 D CB 1.521 42.331 40.800 0.017 0.000 1.443 161 D HN 0.350 nan 8.370 nan 0.000 0.515 162 V N 0.935 120.855 119.914 0.010 0.000 2.637 162 V HA 0.349 4.469 4.120 0.000 0.000 0.296 162 V C -0.031 176.068 176.094 0.009 0.000 1.046 162 V CA -0.318 61.987 62.300 0.008 0.000 1.066 162 V CB 1.041 32.867 31.823 0.006 0.000 0.968 162 V HN 0.337 nan 8.190 nan 0.000 0.483 163 V N 3.886 123.805 119.914 0.008 0.000 2.495 163 V HA 0.683 4.803 4.120 0.000 0.000 0.298 163 V C 0.510 176.608 176.094 0.006 0.000 1.031 163 V CA -0.679 61.626 62.300 0.008 0.000 0.871 163 V CB 1.534 33.362 31.823 0.009 0.000 0.988 163 V HN 1.047 nan 8.190 nan 0.000 0.432 164 A N 3.241 126.064 122.820 0.005 0.000 2.407 164 A HA 0.383 4.703 4.320 0.000 0.000 0.248 164 A C 0.371 177.958 177.584 0.004 0.000 1.082 164 A CA -0.170 51.869 52.037 0.004 0.000 0.785 164 A CB 0.155 19.157 19.000 0.004 0.000 1.020 164 A HN 0.944 nan 8.150 nan 0.000 0.489 165 E N 1.335 121.537 120.200 0.004 0.000 2.437 165 E HA 0.059 4.409 4.350 0.000 0.000 0.263 165 E C 0.305 176.907 176.600 0.003 0.000 1.030 165 E CA 0.546 56.948 56.400 0.003 0.000 0.934 165 E CB 0.179 29.880 29.700 0.003 0.000 0.943 165 E HN 0.678 nan 8.360 nan 0.000 0.444 166 K N -0.029 120.373 120.400 0.003 0.000 3.078 166 K HA -0.257 4.063 4.320 0.000 0.000 0.261 166 K C -0.998 175.604 176.600 0.003 0.000 0.947 166 K CA 1.015 57.304 56.287 0.003 0.000 0.702 166 K CB -2.215 30.287 32.500 0.003 0.000 1.318 166 K HN 0.372 nan 8.250 nan 0.000 0.473 167 A N 0.220 123.042 122.820 0.004 0.000 2.387 167 A HA 0.725 5.045 4.320 0.000 0.000 0.303 167 A C -0.571 177.016 177.584 0.004 0.000 1.145 167 A CA -0.970 51.069 52.037 0.004 0.000 0.801 167 A CB 1.094 20.096 19.000 0.004 0.000 1.342 167 A HN 0.393 nan 8.150 nan 0.000 0.440 168 L N 0.515 121.741 121.223 0.004 0.000 2.426 168 L HA 0.332 4.672 4.340 0.000 0.000 0.271 168 L C 0.245 177.119 176.870 0.006 0.000 1.169 168 L CA 0.613 55.456 54.840 0.005 0.000 0.836 168 L CB 0.146 42.207 42.059 0.004 0.000 1.112 168 L HN 0.673 nan 8.230 nan 0.000 0.465 169 K N 4.279 124.683 120.400 0.007 0.000 2.106 169 K HA 0.504 4.824 4.320 0.000 0.000 0.246 169 K C -2.248 174.359 176.600 0.010 0.000 0.987 169 K CA -1.637 54.656 56.287 0.009 0.000 0.904 169 K CB 0.297 32.803 32.500 0.010 0.000 1.071 169 K HN 0.499 nan 8.250 nan 0.000 0.453 170 P HA 0.059 nan 4.420 nan 0.000 0.276 170 P C -1.217 176.091 177.300 0.015 0.000 1.230 170 P CA -0.214 62.896 63.100 0.016 0.000 0.776 170 P CB 0.593 32.307 31.700 0.024 0.000 0.888 171 E N 2.148 122.354 120.200 0.010 0.000 2.115 171 E HA 0.314 4.664 4.350 0.000 0.000 0.282 171 E C -0.771 175.828 176.600 -0.002 0.000 0.987 171 E CA -0.382 56.019 56.400 0.002 0.000 0.797 171 E CB 0.561 30.259 29.700 -0.003 0.000 1.086 171 E HN 0.324 nan 8.360 nan 0.000 0.397 172 S N 3.420 119.112 115.700 -0.013 0.000 2.687 172 S HA 0.378 4.848 4.470 0.000 0.000 0.283 172 S C -0.706 173.835 174.600 -0.098 0.000 1.170 172 S CA -0.775 57.401 58.200 -0.040 0.000 1.008 172 S CB 1.363 64.546 63.200 -0.030 0.000 1.026 172 S HN 0.594 nan 8.310 nan 0.000 0.541 173 D N 0.308 120.616 120.400 -0.152 0.000 2.596 173 D HA 0.572 5.212 4.640 0.000 0.000 0.234 173 D C -1.373 174.765 176.300 -0.270 0.000 1.181 173 D CA -0.370 53.537 54.000 -0.154 0.000 0.856 173 D CB 1.666 42.422 40.800 -0.072 0.000 1.498 173 D HN 0.394 nan 8.370 nan 0.000 0.446 174 I N 0.892 121.349 120.570 -0.189 0.000 2.619 174 I HA 0.293 4.463 4.170 0.000 0.000 0.292 174 I C -0.312 175.777 176.117 -0.047 0.000 1.100 174 I CA -0.561 60.611 61.300 -0.213 0.000 1.043 174 I CB 2.480 40.364 38.000 -0.193 0.000 1.239 174 I HN 0.076 nan 8.210 nan 0.000 0.420 175 T N 4.661 119.120 114.554 -0.158 0.000 2.885 175 T HA 0.717 5.067 4.350 0.000 0.000 0.285 175 T C -0.819 173.737 174.700 -0.239 0.000 1.019 175 T CA -0.389 61.684 62.100 -0.045 0.000 1.010 175 T CB 1.391 70.239 68.868 -0.033 0.000 1.022 175 T HN 0.167 nan 8.240 nan 0.000 0.466 176 F N 0.764 120.717 119.950 0.005 0.000 2.664 176 F HA 0.760 5.287 4.527 0.000 0.000 0.329 176 F C 0.328 176.138 175.800 0.016 0.000 1.090 176 F CA -0.805 57.206 58.000 0.017 0.000 0.978 176 F CB 2.106 41.112 39.000 0.010 0.000 1.378 176 F HN 0.621 nan 8.300 nan 0.000 0.495 177 S N -0.032 115.805 115.700 0.227 0.000 2.537 177 S HA 0.422 4.892 4.470 0.000 0.000 0.270 177 S C -1.409 173.246 174.600 0.091 0.000 1.142 177 S CA -1.132 57.140 58.200 0.120 0.000 0.870 177 S CB 1.879 65.126 63.200 0.078 0.000 1.112 177 S HN 0.655 nan 8.310 nan 0.000 0.466 178 K N 1.963 122.378 120.400 0.025 0.000 2.231 178 K HA 0.194 4.514 4.320 0.000 0.000 0.255 178 K C -0.496 176.033 176.600 -0.118 0.000 1.108 178 K CA -0.394 55.870 56.287 -0.039 0.000 0.997 178 K CB 0.220 32.694 32.500 -0.042 0.000 1.549 178 K HN 0.545 nan 8.250 nan 0.000 0.419 179 Q N 1.777 121.450 119.800 -0.212 0.000 2.286 179 Q HA 0.150 4.490 4.340 0.000 0.000 0.257 179 Q C -0.388 175.251 176.000 -0.601 0.000 0.941 179 Q CA 0.212 55.803 55.803 -0.354 0.000 0.912 179 Q CB 1.713 30.273 28.738 -0.297 0.000 1.192 179 Q HN 0.439 nan 8.270 nan 0.000 0.410 180 T N 1.004 115.351 114.554 -0.344 0.000 2.855 180 T HA 0.674 5.024 4.350 0.000 0.000 0.281 180 T C -0.711 173.890 174.700 -0.165 0.000 1.007 180 T CA -0.663 61.273 62.100 -0.273 0.000 1.009 180 T CB 1.499 70.277 68.868 -0.151 0.000 0.983 180 T HN 0.540 nan 8.240 nan 0.000 0.455 181 A N 3.596 126.350 122.820 -0.112 0.000 2.409 181 A HA 0.550 4.870 4.320 0.000 0.000 0.300 181 A C 0.126 177.700 177.584 -0.017 0.000 1.273 181 A CA -0.914 51.123 52.037 -0.001 0.000 0.774 181 A CB 0.231 19.294 19.000 0.105 0.000 1.144 181 A HN 0.749 nan 8.150 nan 0.000 0.472 182 N N 0.626 119.321 118.700 -0.008 0.000 2.415 182 N HA 0.209 4.949 4.740 0.000 0.000 0.248 182 N C -0.335 175.180 175.510 0.007 0.000 1.271 182 N CA 0.077 53.122 53.050 -0.009 0.000 0.913 182 N CB 1.360 39.845 38.487 -0.004 0.000 1.129 182 N HN 0.300 nan 8.380 nan 0.000 0.444 183 V N 2.795 122.711 119.914 0.004 0.000 2.334 183 V HA 0.155 4.275 4.120 0.000 0.000 0.267 183 V C 0.411 176.515 176.094 0.017 0.000 1.040 183 V CA -0.505 61.806 62.300 0.017 0.000 0.866 183 V CB 0.571 32.403 31.823 0.015 0.000 1.019 183 V HN 0.414 nan 8.190 nan 0.000 0.468 184 K N 2.688 123.101 120.400 0.021 0.000 2.095 184 K HA 0.635 4.955 4.320 0.000 0.000 0.252 184 K C -0.042 176.568 176.600 0.017 0.000 0.977 184 K CA -0.484 55.813 56.287 0.017 0.000 0.900 184 K CB 1.750 34.260 32.500 0.016 0.000 1.060 184 K HN 0.556 nan 8.250 nan 0.000 0.449 185 T N 1.593 116.156 114.554 0.015 0.000 2.823 185 T HA 0.623 4.973 4.350 0.000 0.000 0.279 185 T C 0.180 174.886 174.700 0.010 0.000 0.998 185 T CA -0.596 61.513 62.100 0.016 0.000 0.994 185 T CB 0.795 69.675 68.868 0.020 0.000 0.960 185 T HN 0.312 nan 8.240 nan 0.000 0.448 186 I N 2.129 122.701 120.570 0.003 0.000 2.498 186 I HA 0.809 4.979 4.170 0.000 0.000 0.290 186 I C -0.097 176.012 176.117 -0.012 0.000 1.032 186 I CA -0.798 60.491 61.300 -0.018 0.000 1.073 186 I CB 1.807 39.779 38.000 -0.047 0.000 1.251 186 I HN 0.830 nan 8.210 nan 0.000 0.426 187 A N 4.552 127.368 122.820 -0.008 0.000 2.483 187 A HA 0.829 5.149 4.320 0.000 0.000 0.294 187 A C -1.637 176.030 177.584 0.139 0.000 1.077 187 A CA -0.572 51.500 52.037 0.059 0.000 0.633 187 A CB 1.697 20.772 19.000 0.124 0.000 1.318 187 A HN 0.984 nan 8.150 nan 0.000 0.455 188 H N -1.792 117.333 119.070 0.093 0.000 3.024 188 H HA 0.711 5.267 4.556 0.000 0.000 0.324 188 H C -1.431 173.989 175.328 0.153 0.000 1.347 188 H CA -0.964 55.128 56.048 0.074 0.000 1.182 188 H CB 1.007 30.740 29.762 -0.048 0.000 1.889 188 H HN 1.345 nan 8.280 nan 0.000 0.528 189 W N 0.976 122.277 121.300 0.001 0.000 3.029 189 W HA 0.722 5.382 4.660 0.000 0.000 0.339 189 W C -2.088 174.368 176.519 -0.106 0.000 1.198 189 W CA -1.243 56.058 57.345 -0.075 0.000 1.148 189 W CB 0.837 30.287 29.460 -0.016 0.000 1.451 189 W HN 0.517 nan 8.180 nan 0.000 0.564 190 V N 1.073 121.047 119.914 0.101 0.000 3.049 190 V HA 0.424 4.544 4.120 0.000 0.000 0.309 190 V C -0.833 175.382 176.094 0.202 0.000 1.148 190 V CA -1.079 61.203 62.300 -0.030 0.000 0.990 190 V CB 1.919 33.675 31.823 -0.112 0.000 1.039 190 V HN 0.566 nan 8.190 nan 0.000 0.430 191 Q N 1.897 121.790 119.800 0.155 0.000 2.290 191 Q HA 0.879 5.219 4.340 0.000 0.000 0.269 191 Q C -0.924 175.131 176.000 0.091 0.000 1.016 191 Q CA -0.601 55.309 55.803 0.177 0.000 0.754 191 Q CB 2.369 31.273 28.738 0.277 0.000 1.247 191 Q HN 0.984 nan 8.270 nan 0.000 0.451 192 A N 1.847 124.709 122.820 0.071 0.000 2.423 192 A HA 0.727 5.047 4.320 0.000 0.000 0.304 192 A C -0.444 177.170 177.584 0.050 0.000 1.104 192 A CA -0.781 51.285 52.037 0.049 0.000 0.757 192 A CB 2.040 21.062 19.000 0.037 0.000 1.313 192 A HN 0.671 nan 8.150 nan 0.000 0.423 193 S N -0.335 115.390 115.700 0.041 0.000 2.549 193 S HA 0.068 4.538 4.470 0.000 0.000 0.286 193 S C 1.394 176.017 174.600 0.039 0.000 1.314 193 S CA -0.178 58.045 58.200 0.038 0.000 1.062 193 S CB 0.186 63.404 63.200 0.029 0.000 0.865 193 S HN 0.713 nan 8.310 nan 0.000 0.498 194 R N 2.490 123.015 120.500 0.042 0.000 2.115 194 R HA -0.120 4.220 4.340 0.000 0.000 0.230 194 R C 2.200 178.521 176.300 0.034 0.000 1.111 194 R CA 1.849 57.975 56.100 0.043 0.000 0.976 194 R CB -0.232 30.099 30.300 0.053 0.000 0.870 194 R HN 0.929 nan 8.270 nan 0.000 0.445 195 Q N -0.722 119.095 119.800 0.029 0.000 2.508 195 Q HA -0.055 4.285 4.340 0.000 0.000 0.214 195 Q C 1.173 177.186 176.000 0.021 0.000 0.979 195 Q CA 1.208 57.025 55.803 0.022 0.000 0.911 195 Q CB 0.240 28.988 28.738 0.017 0.000 0.969 195 Q HN 0.158 nan 8.270 nan 0.000 0.504 196 V N -0.743 119.186 119.914 0.025 0.000 3.379 196 V HA 0.035 4.155 4.120 0.000 0.000 0.249 196 V C 1.893 178.004 176.094 0.029 0.000 1.184 196 V CA 0.428 62.743 62.300 0.025 0.000 1.106 196 V CB 0.131 31.970 31.823 0.027 0.000 0.826 196 V HN 0.316 nan 8.190 nan 0.000 0.465 197 M N 0.122 119.742 119.600 0.033 0.000 2.171 197 M HA 0.020 4.500 4.480 0.000 0.000 0.260 197 M C 1.816 178.134 176.300 0.031 0.000 1.087 197 M CA 1.544 56.865 55.300 0.035 0.000 1.154 197 M CB -1.131 31.492 32.600 0.037 0.000 1.331 197 M HN 0.245 nan 8.290 nan 0.000 0.431 198 D N 0.267 120.685 120.400 0.029 0.000 2.350 198 D HA -0.118 4.522 4.640 0.000 0.000 0.216 198 D C 1.217 177.530 176.300 0.022 0.000 0.968 198 D CA 0.990 55.006 54.000 0.026 0.000 0.894 198 D CB -0.042 40.775 40.800 0.028 0.000 0.909 198 D HN 0.354 nan 8.370 nan 0.000 0.520 199 D N -0.398 120.015 120.400 0.021 0.000 2.277 199 D HA 0.084 4.724 4.640 0.000 0.000 0.209 199 D C 0.122 176.430 176.300 0.015 0.000 0.970 199 D CA 0.331 54.341 54.000 0.016 0.000 0.874 199 D CB 0.387 41.197 40.800 0.015 0.000 0.982 199 D HN -0.007 nan 8.370 nan 0.000 0.504 200 A N 0.287 123.118 122.820 0.018 0.000 2.802 200 A HA 0.443 4.763 4.320 0.000 0.000 0.344 200 A C -1.927 175.671 177.584 0.024 0.000 1.215 200 A CA -1.108 50.939 52.037 0.017 0.000 0.821 200 A CB 0.922 19.932 19.000 0.016 0.000 1.099 200 A HN -0.050 nan 8.150 nan 0.000 0.479 201 P HA -0.207 nan 4.420 nan 0.000 0.216 201 P C 1.550 178.869 177.300 0.031 0.000 1.153 201 P CA 1.160 64.275 63.100 0.024 0.000 0.858 201 P CB 0.116 31.826 31.700 0.018 0.000 0.789 202 M N -1.544 118.070 119.600 0.024 0.000 2.374 202 M HA -0.016 4.464 4.480 0.000 0.000 0.264 202 M C 1.740 178.073 176.300 0.055 0.000 1.067 202 M CA 1.295 56.611 55.300 0.028 0.000 1.103 202 M CB -1.128 31.474 32.600 0.003 0.000 1.402 202 M HN -0.130 nan 8.290 nan 0.000 0.444 203 L N -0.943 120.315 121.223 0.058 0.000 2.209 203 L HA -0.121 4.219 4.340 0.000 0.000 0.207 203 L C 2.201 179.152 176.870 0.136 0.000 1.094 203 L CA 0.913 55.819 54.840 0.110 0.000 0.790 203 L CB -0.363 41.740 42.059 0.073 0.000 0.932 203 L HN 0.315 nan 8.230 nan 0.000 0.447 204 Q N 0.622 120.471 119.800 0.082 0.000 2.029 204 Q HA -0.273 4.067 4.340 0.000 0.000 0.209 204 Q C 2.160 178.199 176.000 0.065 0.000 0.999 204 Q CA 3.064 58.904 55.803 0.063 0.000 0.857 204 Q CB -0.519 28.246 28.738 0.044 0.000 0.926 204 Q HN 0.645 nan 8.270 nan 0.000 0.415 205 S N -1.056 114.688 115.700 0.073 0.000 2.481 205 S HA -0.121 4.349 4.470 0.000 0.000 0.231 205 S C 1.789 176.446 174.600 0.094 0.000 0.996 205 S CA 0.685 58.925 58.200 0.067 0.000 0.942 205 S CB -0.662 62.574 63.200 0.059 0.000 0.768 205 S HN 0.562 nan 8.310 nan 0.000 0.520 206 Y N 2.723 123.024 120.300 0.001 0.000 2.109 206 Y HA 0.069 4.619 4.550 0.000 0.000 0.285 206 Y C 1.894 177.795 175.900 0.002 0.000 1.131 206 Y CA 0.964 59.062 58.100 -0.003 0.000 1.121 206 Y CB -0.638 37.818 38.460 -0.008 0.000 0.987 206 Y HN 0.205 nan 8.280 nan 0.000 0.495 207 I N 0.518 120.995 120.570 -0.156 0.000 2.194 207 I HA -0.403 3.767 4.170 0.000 0.000 0.246 207 I C 1.865 177.874 176.117 -0.181 0.000 1.093 207 I CA 1.691 62.851 61.300 -0.233 0.000 1.355 207 I CB -0.661 37.296 38.000 -0.072 0.000 1.046 207 I HN 0.299 nan 8.210 nan 0.000 0.413 208 N N 1.359 120.007 118.700 -0.086 0.000 2.013 208 N HA -0.191 4.549 4.740 0.000 0.000 0.195 208 N C 1.535 177.016 175.510 -0.048 0.000 1.051 208 N CA 1.477 54.501 53.050 -0.043 0.000 0.851 208 N CB -0.626 37.858 38.487 -0.004 0.000 1.044 208 N HN 0.299 nan 8.380 nan 0.000 0.422 209 N N 0.507 119.174 118.700 -0.056 0.000 2.348 209 N HA -0.093 4.647 4.740 0.000 0.000 0.185 209 N C 1.364 176.839 175.510 -0.059 0.000 1.019 209 N CA 0.574 53.603 53.050 -0.036 0.000 0.880 209 N CB 0.045 38.526 38.487 -0.011 0.000 0.965 209 N HN 0.220 nan 8.380 nan 0.000 0.437 210 R N 0.702 121.095 120.500 -0.177 0.000 2.100 210 R HA 0.152 4.492 4.340 0.000 0.000 0.220 210 R C 2.269 178.573 176.300 0.007 0.000 1.091 210 R CA 0.181 56.192 56.100 -0.149 0.000 0.986 210 R CB -0.654 29.412 30.300 -0.390 0.000 0.888 210 R HN 0.285 nan 8.270 nan 0.000 0.444 211 L N 0.228 121.438 121.223 -0.022 0.000 2.141 211 L HA -0.119 4.221 4.340 0.000 0.000 0.209 211 L C 2.402 179.385 176.870 0.189 0.000 1.094 211 L CA 0.821 55.702 54.840 0.069 0.000 0.763 211 L CB -0.341 41.691 42.059 -0.046 0.000 0.908 211 L HN 0.088 nan 8.230 nan 0.000 0.437 212 M N -1.078 118.589 119.600 0.111 0.000 2.067 212 M HA -0.252 4.228 4.480 0.000 0.000 0.260 212 M C 2.424 178.784 176.300 0.100 0.000 1.069 212 M CA 1.892 57.250 55.300 0.097 0.000 1.117 212 M CB -1.185 31.459 32.600 0.074 0.000 1.334 212 M HN 0.186 nan 8.290 nan 0.000 0.407 213 Y N 1.202 121.499 120.300 -0.004 0.000 2.165 213 Y HA -0.132 4.418 4.550 0.000 0.000 0.286 213 Y C 2.326 178.221 175.900 -0.007 0.000 1.155 213 Y CA 1.894 59.986 58.100 -0.013 0.000 1.164 213 Y CB -0.902 37.544 38.460 -0.023 0.000 0.978 213 Y HN 0.241 nan 8.280 nan 0.000 0.513 214 G N 0.379 109.184 108.800 0.008 0.000 2.418 214 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 214 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 214 G C 1.742 176.550 174.900 -0.152 0.000 1.158 214 G CA 1.018 46.084 45.100 -0.057 0.000 0.771 214 G HN 0.526 nan 8.290 nan 0.000 0.545 215 L N 0.543 121.688 121.223 -0.130 0.000 2.023 215 L HA 0.166 4.506 4.340 0.000 0.000 0.205 215 L C 3.137 179.899 176.870 -0.181 0.000 1.073 215 L CA 1.759 56.450 54.840 -0.248 0.000 0.745 215 L CB -0.363 41.594 42.059 -0.170 0.000 0.900 215 L HN 0.230 nan 8.230 nan 0.000 0.435 216 A N -0.170 122.569 122.820 -0.135 0.000 2.032 216 A HA -0.247 4.073 4.320 0.000 0.000 0.221 216 A C 2.265 179.740 177.584 -0.181 0.000 1.165 216 A CA 2.041 54.003 52.037 -0.125 0.000 0.645 216 A CB -0.946 18.008 19.000 -0.076 0.000 0.807 216 A HN 0.603 nan 8.150 nan 0.000 0.453 217 L N -1.026 120.029 121.223 -0.281 0.000 2.072 217 L HA -0.098 4.242 4.340 0.000 0.000 0.205 217 L C 2.373 179.126 176.870 -0.195 0.000 1.079 217 L CA 2.160 56.817 54.840 -0.305 0.000 0.752 217 L CB -0.141 41.637 42.059 -0.469 0.000 0.906 217 L HN 0.343 nan 8.230 nan 0.000 0.436 218 K N 0.187 120.478 120.400 -0.182 0.000 2.296 218 K HA -0.188 4.132 4.320 0.000 0.000 0.200 218 K C 1.872 178.406 176.600 -0.110 0.000 1.048 218 K CA 1.253 57.457 56.287 -0.138 0.000 0.966 218 K CB -0.070 32.338 32.500 -0.152 0.000 0.754 218 K HN 0.427 nan 8.250 nan 0.000 0.466 219 E N 0.950 121.082 120.200 -0.114 0.000 2.038 219 E HA -0.254 4.096 4.350 0.000 0.000 0.195 219 E C 1.419 177.979 176.600 -0.067 0.000 1.000 219 E CA 1.699 58.049 56.400 -0.083 0.000 0.803 219 E CB -0.041 29.611 29.700 -0.080 0.000 0.750 219 E HN 0.482 nan 8.360 nan 0.000 0.448 220 E N -0.309 119.845 120.200 -0.078 0.000 2.077 220 E HA -0.162 4.188 4.350 0.000 0.000 0.193 220 E C 2.150 178.720 176.600 -0.050 0.000 0.989 220 E CA 0.758 57.118 56.400 -0.065 0.000 0.800 220 E CB -0.352 29.300 29.700 -0.080 0.000 0.746 220 E HN 0.465 nan 8.360 nan 0.000 0.452 221 G N 1.332 110.096 108.800 -0.060 0.000 2.507 221 G HA2 -0.310 3.650 3.960 0.000 0.000 0.221 221 G HA3 -0.310 3.650 3.960 0.000 0.000 0.221 221 G C 1.570 176.454 174.900 -0.026 0.000 1.119 221 G CA 0.821 45.894 45.100 -0.045 0.000 0.751 221 G HN 0.115 nan 8.290 nan 0.000 0.574 222 Q N -0.161 119.624 119.800 -0.025 0.000 2.084 222 Q HA 0.188 4.528 4.340 0.000 0.000 0.194 222 Q C 2.913 178.923 176.000 0.015 0.000 0.969 222 Q CA 0.359 56.159 55.803 -0.005 0.000 0.829 222 Q CB -0.653 28.079 28.738 -0.008 0.000 0.904 222 Q HN 0.495 nan 8.270 nan 0.000 0.464 223 L N 0.505 121.734 121.223 0.009 0.000 2.137 223 L HA -0.219 4.121 4.340 0.000 0.000 0.213 223 L C 2.391 179.295 176.870 0.057 0.000 1.085 223 L CA 1.136 55.994 54.840 0.031 0.000 0.760 223 L CB -0.391 41.669 42.059 0.001 0.000 0.893 223 L HN 0.153 nan 8.230 nan 0.000 0.434 224 L N -1.323 119.916 121.223 0.028 0.000 2.286 224 L HA 0.093 4.433 4.340 0.000 0.000 0.203 224 L C 0.991 177.877 176.870 0.027 0.000 1.068 224 L CA 0.639 55.498 54.840 0.032 0.000 0.811 224 L CB 0.249 42.311 42.059 0.005 0.000 0.989 224 L HN 0.256 nan 8.230 nan 0.000 0.467 225 N N 0.474 119.183 118.700 0.015 0.000 2.541 225 N HA 0.178 4.918 4.740 0.000 0.000 0.297 225 N C -0.006 175.512 175.510 0.012 0.000 1.503 225 N CA 0.038 53.093 53.050 0.009 0.000 0.919 225 N CB 0.979 39.466 38.487 0.001 0.000 1.305 225 N HN 0.155 nan 8.380 nan 0.000 0.501 226 G N 0.003 108.819 108.800 0.026 0.000 2.378 226 G HA2 -0.041 3.919 3.960 0.000 0.000 0.255 226 G HA3 -0.041 3.919 3.960 0.000 0.000 0.255 226 G C 0.767 175.682 174.900 0.024 0.000 1.270 226 G CA -0.169 44.949 45.100 0.029 0.000 0.876 226 G HN 0.110 nan 8.290 nan 0.000 0.521 227 D N 1.607 122.017 120.400 0.018 0.000 2.178 227 D HA -0.064 4.576 4.640 0.000 0.000 0.202 227 D C 2.259 178.571 176.300 0.019 0.000 0.974 227 D CA 1.686 55.694 54.000 0.014 0.000 0.841 227 D CB 0.057 40.863 40.800 0.011 0.000 0.953 227 D HN 0.782 nan 8.370 nan 0.000 0.478 228 G N 0.064 108.882 108.800 0.029 0.000 2.304 228 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 228 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 228 G C 0.712 175.627 174.900 0.026 0.000 1.014 228 G CA 0.921 46.043 45.100 0.036 0.000 0.619 228 G HN 0.524 nan 8.290 nan 0.000 0.525 229 T N 0.324 114.889 114.554 0.018 0.000 2.909 229 T HA 0.612 4.962 4.350 0.000 0.000 0.289 229 T C 1.663 176.370 174.700 0.013 0.000 1.005 229 T CA 1.654 63.763 62.100 0.014 0.000 1.084 229 T CB 0.589 69.464 68.868 0.010 0.000 0.975 229 T HN 2.190 nan 8.240 nan 0.000 0.509 230 G N 4.637 113.444 108.800 0.011 0.000 2.602 230 G HA2 -0.291 3.669 3.960 0.000 0.000 0.310 230 G HA3 -0.291 3.669 3.960 0.000 0.000 0.310 230 G C 0.667 175.574 174.900 0.012 0.000 1.183 230 G CA 0.773 45.879 45.100 0.010 0.000 0.979 230 G HN 0.757 nan 8.290 nan 0.000 0.545 231 D N 1.710 122.117 120.400 0.012 0.000 2.327 231 D HA 0.039 4.679 4.640 0.000 0.000 0.205 231 D C 0.718 177.026 176.300 0.014 0.000 0.989 231 D CA -0.003 54.005 54.000 0.013 0.000 0.873 231 D CB -0.123 40.684 40.800 0.012 0.000 0.955 231 D HN 0.338 nan 8.370 nan 0.000 0.515 232 N N 1.845 120.553 118.700 0.014 0.000 2.458 232 N HA 0.035 4.775 4.740 0.000 0.000 0.258 232 N C 0.511 176.037 175.510 0.026 0.000 1.219 232 N CA 0.231 53.290 53.050 0.016 0.000 0.902 232 N CB 1.383 39.878 38.487 0.014 0.000 1.076 232 N HN 0.138 nan 8.380 nan 0.000 0.455 233 L N 0.938 122.179 121.223 0.030 0.000 2.473 233 L HA 0.038 4.378 4.340 0.000 0.000 0.268 233 L C 1.323 178.235 176.870 0.070 0.000 1.215 233 L CA 0.004 54.873 54.840 0.047 0.000 0.823 233 L CB 0.317 42.402 42.059 0.043 0.000 1.099 233 L HN 0.483 nan 8.230 nan 0.000 0.483 234 E N 1.193 121.458 120.200 0.108 0.000 1.814 234 E HA 0.143 4.493 4.350 0.000 0.000 0.264 234 E C 0.225 176.961 176.600 0.226 0.000 1.179 234 E CA -0.443 56.044 56.400 0.144 0.000 0.972 234 E CB 0.329 30.142 29.700 0.188 0.000 1.077 234 E HN 0.667 nan 8.360 nan 0.000 0.417 235 G N 2.806 111.686 108.800 0.132 0.000 2.690 235 G HA2 -0.056 3.904 3.960 0.000 0.000 0.239 235 G HA3 -0.056 3.904 3.960 0.000 0.000 0.239 235 G C 1.000 175.955 174.900 0.091 0.000 1.233 235 G CA -0.492 44.688 45.100 0.133 0.000 0.847 235 G HN 0.598 nan 8.290 nan 0.000 0.588 236 L N 0.660 121.949 121.223 0.110 0.000 1.970 236 L HA -0.185 4.155 4.340 0.000 0.000 0.212 236 L C 2.747 179.583 176.870 -0.056 0.000 1.071 236 L CA 1.413 56.270 54.840 0.029 0.000 0.751 236 L CB -0.436 41.721 42.059 0.164 0.000 0.889 236 L HN 0.457 nan 8.230 nan 0.000 0.432 237 N N 0.088 118.780 118.700 -0.012 0.000 2.258 237 N HA -0.220 4.520 4.740 0.000 0.000 0.187 237 N C 1.754 177.231 175.510 -0.056 0.000 1.012 237 N CA 1.198 54.226 53.050 -0.036 0.000 0.870 237 N CB -0.242 38.232 38.487 -0.022 0.000 0.977 237 N HN 0.227 nan 8.380 nan 0.000 0.434 238 K N 0.951 121.319 120.400 -0.053 0.000 2.001 238 K HA 0.031 4.351 4.320 0.000 0.000 0.208 238 K C 1.816 178.364 176.600 -0.087 0.000 1.048 238 K CA 0.880 57.136 56.287 -0.052 0.000 0.932 238 K CB -0.430 32.054 32.500 -0.026 0.000 0.715 238 K HN -0.079 nan 8.250 nan 0.000 0.437 239 V N 1.522 121.338 119.914 -0.164 0.000 2.283 239 V HA 0.022 4.142 4.120 0.000 0.000 0.243 239 V C 1.095 177.089 176.094 -0.167 0.000 1.039 239 V CA 0.896 63.067 62.300 -0.215 0.000 1.016 239 V CB -1.105 30.424 31.823 -0.490 0.000 0.650 239 V HN 0.483 nan 8.190 nan 0.000 0.449 240 A N 0.905 123.621 122.820 -0.173 0.000 2.622 240 A HA 0.008 4.328 4.320 0.000 0.000 0.235 240 A C 0.691 178.220 177.584 -0.091 0.000 1.013 240 A CA 0.802 52.763 52.037 -0.127 0.000 0.765 240 A CB -0.500 18.439 19.000 -0.100 0.000 0.921 240 A HN 0.478 nan 8.150 nan 0.000 0.506 241 T N 2.628 117.133 114.554 -0.080 0.000 2.884 241 T HA 0.464 4.814 4.350 0.000 0.000 0.298 241 T C 0.905 175.582 174.700 -0.038 0.000 0.998 241 T CA 0.389 62.455 62.100 -0.057 0.000 1.124 241 T CB 0.845 69.679 68.868 -0.057 0.000 0.931 241 T HN 1.268 nan 8.240 nan 0.000 0.531 242 A N 3.017 125.821 122.820 -0.028 0.000 2.507 242 A HA 0.257 4.577 4.320 0.000 0.000 0.235 242 A C -0.088 177.519 177.584 0.038 0.000 1.070 242 A CA -0.258 51.778 52.037 -0.003 0.000 0.768 242 A CB -0.221 18.776 19.000 -0.005 0.000 1.011 242 A HN 0.816 nan 8.150 nan 0.000 0.502 243 Y N 0.682 120.947 120.300 -0.059 0.000 2.326 243 Y HA 0.250 4.800 4.550 0.000 0.000 0.333 243 Y C 0.323 176.225 175.900 0.004 0.000 1.240 243 Y CA -0.204 57.891 58.100 -0.009 0.000 1.365 243 Y CB 0.709 39.185 38.460 0.026 0.000 1.289 243 Y HN 0.667 nan 8.280 nan 0.000 0.548 244 D N 2.997 122.890 120.400 -0.844 0.000 2.393 244 D HA 0.104 4.744 4.640 0.000 0.000 0.232 244 D C 0.526 176.421 176.300 -0.674 0.000 1.192 244 D CA 0.152 53.788 54.000 -0.606 0.000 0.882 244 D CB 1.091 41.625 40.800 -0.443 0.000 1.038 244 D HN 0.778 nan 8.370 nan 0.000 0.499 245 T N 0.742 115.148 114.554 -0.248 0.000 2.977 245 T HA -0.156 4.194 4.350 0.000 0.000 0.271 245 T C 1.889 176.536 174.700 -0.089 0.000 1.105 245 T CA 1.364 63.428 62.100 -0.059 0.000 1.116 245 T CB 0.057 68.933 68.868 0.015 0.000 0.878 245 T HN 0.446 nan 8.240 nan 0.000 0.509 246 S N 1.460 117.070 115.700 -0.150 0.000 2.461 246 S HA 0.122 4.592 4.470 0.000 0.000 0.228 246 S C 1.946 176.446 174.600 -0.167 0.000 1.005 246 S CA 0.181 58.307 58.200 -0.123 0.000 0.942 246 S CB -0.661 62.477 63.200 -0.103 0.000 0.776 246 S HN 0.455 nan 8.310 nan 0.000 0.514 247 L N 1.444 122.508 121.223 -0.266 0.000 2.353 247 L HA 0.027 4.367 4.340 0.000 0.000 0.220 247 L C 0.249 176.833 176.870 -0.478 0.000 1.133 247 L CA 0.348 54.956 54.840 -0.386 0.000 0.798 247 L CB -0.803 40.992 42.059 -0.439 0.000 0.922 247 L HN 0.304 nan 8.230 nan 0.000 0.445 248 N N 1.749 120.327 118.700 -0.203 0.000 2.416 248 N HA 0.244 4.984 4.740 0.000 0.000 0.265 248 N C -0.004 175.479 175.510 -0.046 0.000 1.195 248 N CA 0.175 53.186 53.050 -0.065 0.000 0.943 248 N CB 1.082 39.603 38.487 0.057 0.000 1.115 248 N HN 0.077 nan 8.380 nan 0.000 0.481 249 A N 2.045 124.863 122.820 -0.003 0.000 2.282 249 A HA 0.456 4.776 4.320 0.000 0.000 0.319 249 A C 0.339 177.950 177.584 0.045 0.000 1.121 249 A CA -0.595 51.454 52.037 0.020 0.000 0.836 249 A CB 0.427 19.453 19.000 0.044 0.000 1.146 249 A HN 0.489 nan 8.150 nan 0.000 0.494 250 T N 1.281 115.855 114.554 0.032 0.000 2.829 250 T HA 0.424 4.774 4.350 0.000 0.000 0.293 250 T C 1.033 175.759 174.700 0.043 0.000 0.970 250 T CA 1.482 63.602 62.100 0.034 0.000 1.168 250 T CB -0.085 68.796 68.868 0.023 0.000 0.911 250 T HN 2.059 nan 8.240 nan 0.000 0.535 251 G N 3.449 112.277 108.800 0.048 0.000 2.341 251 G HA2 -0.153 3.807 3.960 0.000 0.000 0.278 251 G HA3 -0.153 3.807 3.960 0.000 0.000 0.278 251 G C -0.546 174.392 174.900 0.063 0.000 1.111 251 G CA -0.707 44.423 45.100 0.049 0.000 0.982 251 G HN 0.699 nan 8.290 nan 0.000 0.502 252 D N 0.134 120.582 120.400 0.080 0.000 2.228 252 D HA 0.666 5.306 4.640 0.000 0.000 0.247 252 D C 1.246 177.601 176.300 0.092 0.000 0.995 252 D CA 0.503 54.563 54.000 0.099 0.000 0.903 252 D CB 1.491 42.380 40.800 0.148 0.000 1.205 252 D HN 0.434 nan 8.370 nan 0.000 0.459 253 T N -1.589 113.023 114.554 0.096 0.000 2.788 253 T HA 0.282 4.632 4.350 0.000 0.000 0.280 253 T C 1.279 176.058 174.700 0.132 0.000 0.984 253 T CA -0.447 61.719 62.100 0.110 0.000 0.972 253 T CB 1.249 70.189 68.868 0.121 0.000 1.039 253 T HN 0.224 nan 8.240 nan 0.000 0.530 254 R N 0.050 120.659 120.500 0.182 0.000 2.090 254 R HA 0.042 4.382 4.340 0.000 0.000 0.228 254 R C 2.711 179.170 176.300 0.266 0.000 1.110 254 R CA 1.158 57.437 56.100 0.297 0.000 0.973 254 R CB -0.791 29.759 30.300 0.418 0.000 0.869 254 R HN 0.816 nan 8.270 nan 0.000 0.440 255 A N 0.947 123.934 122.820 0.278 0.000 2.067 255 A HA -0.169 4.151 4.320 0.000 0.000 0.219 255 A C 1.789 179.564 177.584 0.318 0.000 1.158 255 A CA 1.225 53.480 52.037 0.364 0.000 0.661 255 A CB -0.316 18.967 19.000 0.472 0.000 0.801 255 A HN 0.248 nan 8.150 nan 0.000 0.452 256 D N 0.234 120.743 120.400 0.181 0.000 2.117 256 D HA -0.130 4.510 4.640 0.000 0.000 0.197 256 D C 1.847 178.022 176.300 -0.208 0.000 0.987 256 D CA 1.301 55.315 54.000 0.023 0.000 0.829 256 D CB -0.039 40.783 40.800 0.036 0.000 0.961 256 D HN 0.520 nan 8.370 nan 0.000 0.460 257 I N 0.832 121.347 120.570 -0.092 0.000 2.202 257 I HA -0.255 3.915 4.170 0.000 0.000 0.242 257 I C 2.547 178.522 176.117 -0.237 0.000 1.091 257 I CA 0.653 61.891 61.300 -0.104 0.000 1.368 257 I CB -0.248 37.500 38.000 -0.421 0.000 1.058 257 I HN 0.006 nan 8.210 nan 0.000 0.410 258 I N 1.118 121.521 120.570 -0.278 0.000 2.248 258 I HA -0.321 3.849 4.170 0.000 0.000 0.248 258 I C 2.827 178.884 176.117 -0.099 0.000 1.107 258 I CA 1.361 62.557 61.300 -0.173 0.000 1.373 258 I CB -0.574 37.479 38.000 0.089 0.000 1.055 258 I HN 0.210 nan 8.210 nan 0.000 0.418 259 A N 0.354 123.030 122.820 -0.241 0.000 1.902 259 A HA -0.239 4.081 4.320 0.000 0.000 0.217 259 A C 2.199 179.598 177.584 -0.309 0.000 1.181 259 A CA 1.601 53.259 52.037 -0.631 0.000 0.623 259 A CB -0.867 17.527 19.000 -1.010 0.000 0.818 259 A HN 0.409 nan 8.150 nan 0.000 0.443 260 H N -0.163 118.869 119.070 -0.063 0.000 2.319 260 H HA -0.088 4.468 4.556 0.000 0.000 0.299 260 H C 2.593 178.060 175.328 0.232 0.000 1.092 260 H CA 1.473 57.588 56.048 0.113 0.000 1.302 260 H CB -0.806 29.084 29.762 0.214 0.000 1.373 260 H HN 0.519 nan 8.280 nan 0.000 0.497 261 A N 1.310 124.352 122.820 0.371 0.000 1.883 261 A HA -0.156 4.164 4.320 0.000 0.000 0.217 261 A C 2.700 180.402 177.584 0.196 0.000 1.186 261 A CA 1.612 53.869 52.037 0.368 0.000 0.624 261 A CB -0.966 18.250 19.000 0.360 0.000 0.822 261 A HN 0.346 nan 8.150 nan 0.000 0.444 262 I N -1.619 119.019 120.570 0.114 0.000 2.315 262 I HA -0.311 3.859 4.170 0.000 0.000 0.251 262 I C 2.493 178.653 176.117 0.072 0.000 1.125 262 I CA 1.994 63.335 61.300 0.067 0.000 1.392 262 I CB -0.479 37.510 38.000 -0.018 0.000 1.065 262 I HN 0.621 nan 8.210 nan 0.000 0.424 263 Y N 1.625 121.930 120.300 0.009 0.000 2.184 263 Y HA -0.250 4.300 4.550 0.000 0.000 0.290 263 Y C 2.612 178.529 175.900 0.028 0.000 1.129 263 Y CA 1.626 59.731 58.100 0.008 0.000 1.144 263 Y CB -0.681 37.783 38.460 0.007 0.000 0.995 263 Y HN 0.116 nan 8.280 nan 0.000 0.513 264 Q N -0.153 119.405 119.800 -0.403 0.000 2.248 264 Q HA -0.153 4.187 4.340 0.000 0.000 0.208 264 Q C 1.957 177.782 176.000 -0.291 0.000 0.984 264 Q CA 1.879 57.410 55.803 -0.454 0.000 0.875 264 Q CB -0.126 28.539 28.738 -0.120 0.000 0.910 264 Q HN 0.485 nan 8.270 nan 0.000 0.433 265 V N -0.100 119.721 119.914 -0.156 0.000 2.548 265 V HA -0.189 3.931 4.120 0.000 0.000 0.249 265 V C 1.963 178.012 176.094 -0.075 0.000 1.055 265 V CA 1.977 64.228 62.300 -0.082 0.000 1.065 265 V CB -0.532 31.279 31.823 -0.021 0.000 0.681 265 V HN 0.412 nan 8.190 nan 0.000 0.462 266 T N -0.520 113.951 114.554 -0.139 0.000 3.072 266 T HA -0.109 4.241 4.350 0.000 0.000 0.266 266 T C 1.452 176.076 174.700 -0.126 0.000 1.127 266 T CA 0.666 62.712 62.100 -0.090 0.000 1.107 266 T CB -0.240 68.611 68.868 -0.028 0.000 0.910 266 T HN 0.557 nan 8.240 nan 0.000 0.513 267 E N 1.416 121.482 120.200 -0.224 0.000 2.526 267 E HA -0.020 4.330 4.350 0.000 0.000 0.198 267 E C 1.518 178.078 176.600 -0.065 0.000 1.091 267 E CA 0.482 56.783 56.400 -0.164 0.000 0.880 267 E CB 0.014 29.584 29.700 -0.216 0.000 0.873 267 E HN 0.588 nan 8.360 nan 0.000 0.527 268 S N -0.949 114.746 115.700 -0.008 0.000 2.733 268 S HA 0.125 4.595 4.470 0.000 0.000 0.247 268 S C 0.114 174.776 174.600 0.104 0.000 1.043 268 S CA -0.421 57.838 58.200 0.098 0.000 1.066 268 S CB 0.497 63.804 63.200 0.178 0.000 1.045 268 S HN 0.040 nan 8.310 nan 0.000 0.586 269 E N -0.072 120.104 120.200 -0.040 0.000 2.442 269 E HA -0.124 4.226 4.350 0.000 0.000 0.256 269 E C -1.279 175.046 176.600 -0.457 0.000 1.095 269 E CA 0.747 57.017 56.400 -0.218 0.000 0.747 269 E CB -2.316 27.208 29.700 -0.292 0.000 1.310 269 E HN 0.726 nan 8.360 nan 0.000 0.396 270 F N -0.578 119.350 119.950 -0.036 0.000 2.561 270 F HA 0.391 4.918 4.527 0.000 0.000 0.313 270 F C 0.538 176.326 175.800 -0.020 0.000 1.126 270 F CA -0.876 57.107 58.000 -0.028 0.000 0.918 270 F CB 1.921 40.897 39.000 -0.040 0.000 1.199 270 F HN -0.258 nan 8.300 nan 0.000 0.444 271 S N 2.417 118.219 115.700 0.170 0.000 2.533 271 S HA 0.453 4.923 4.470 0.000 0.000 0.282 271 S C 0.287 174.963 174.600 0.127 0.000 1.304 271 S CA -0.660 57.611 58.200 0.118 0.000 1.063 271 S CB 0.748 64.006 63.200 0.097 0.000 0.881 271 S HN 0.728 nan 8.310 nan 0.000 0.493 272 A N 2.755 125.638 122.820 0.104 0.000 2.483 272 A HA 0.313 4.633 4.320 0.000 0.000 0.238 272 A C 1.289 178.958 177.584 0.142 0.000 1.070 272 A CA -0.083 52.018 52.037 0.106 0.000 0.770 272 A CB 0.234 19.303 19.000 0.115 0.000 1.008 272 A HN 0.782 nan 8.150 nan 0.000 0.497 273 S N 0.584 116.399 115.700 0.193 0.000 2.599 273 S HA 0.466 4.936 4.470 0.000 0.000 0.236 273 S C 0.738 175.485 174.600 0.245 0.000 1.077 273 S CA 0.896 59.231 58.200 0.224 0.000 0.906 273 S CB 0.005 63.355 63.200 0.250 0.000 0.804 273 S HN 1.646 nan 8.310 nan 0.000 0.497 274 G N 0.351 109.377 108.800 0.377 0.000 2.649 274 G HA2 0.629 4.589 3.960 0.000 0.000 0.290 274 G HA3 0.629 4.589 3.960 0.000 0.000 0.290 274 G C -1.902 173.136 174.900 0.231 0.000 1.426 274 G CA -0.715 44.495 45.100 0.183 0.000 0.794 274 G HN 0.284 nan 8.290 nan 0.000 0.483 275 I N 0.414 121.027 120.570 0.071 0.000 2.466 275 I HA 0.423 4.593 4.170 0.000 0.000 0.289 275 I C -0.621 175.488 176.117 -0.013 0.000 1.026 275 I CA -1.077 60.291 61.300 0.113 0.000 1.078 275 I CB 2.297 40.383 38.000 0.143 0.000 1.249 275 I HN 0.130 nan 8.210 nan 0.000 0.429 276 V N 7.316 127.258 119.914 0.047 0.000 2.398 276 V HA 0.593 4.713 4.120 0.000 0.000 0.286 276 V C -0.101 176.048 176.094 0.091 0.000 1.026 276 V CA -0.389 61.905 62.300 -0.009 0.000 0.868 276 V CB 1.636 33.440 31.823 -0.031 0.000 0.982 276 V HN 0.502 nan 8.190 nan 0.000 0.443 277 L N 3.012 124.254 121.223 0.033 0.000 2.469 277 L HA 0.558 4.898 4.340 0.000 0.000 0.256 277 L C -0.328 176.575 176.870 0.056 0.000 1.006 277 L CA -0.731 54.167 54.840 0.096 0.000 0.832 277 L CB 2.268 44.413 42.059 0.143 0.000 1.421 277 L HN 0.534 nan 8.230 nan 0.000 0.410 278 N N 1.528 120.267 118.700 0.065 0.000 2.470 278 N HA 0.169 4.909 4.740 0.000 0.000 0.268 278 N C -2.043 173.523 175.510 0.094 0.000 1.136 278 N CA -1.455 51.624 53.050 0.048 0.000 0.961 278 N CB 1.906 40.407 38.487 0.023 0.000 1.067 278 N HN 0.266 nan 8.380 nan 0.000 0.468 279 P HA -0.193 nan 4.420 nan 0.000 0.218 279 P C 1.342 178.734 177.300 0.154 0.000 1.154 279 P CA 1.284 64.485 63.100 0.168 0.000 0.872 279 P CB 0.291 32.041 31.700 0.084 0.000 0.790 280 R N -0.224 120.317 120.500 0.068 0.000 2.080 280 R HA -0.138 4.202 4.340 0.000 0.000 0.236 280 R C 1.847 178.170 176.300 0.039 0.000 1.137 280 R CA 1.748 57.873 56.100 0.042 0.000 0.943 280 R CB -1.417 28.887 30.300 0.008 0.000 0.846 280 R HN 0.288 nan 8.270 nan 0.000 0.431 281 D N -0.368 120.027 120.400 -0.009 0.000 2.084 281 D HA -0.237 4.403 4.640 0.000 0.000 0.194 281 D C 1.716 177.981 176.300 -0.057 0.000 0.990 281 D CA 0.933 54.864 54.000 -0.116 0.000 0.826 281 D CB -0.632 40.010 40.800 -0.264 0.000 0.971 281 D HN 0.417 nan 8.370 nan 0.000 0.453 282 W N 1.917 123.148 121.300 -0.115 0.000 2.325 282 W HA -0.298 4.362 4.660 0.000 0.000 0.299 282 W C 2.161 178.628 176.519 -0.087 0.000 1.215 282 W CA 1.656 58.944 57.345 -0.095 0.000 1.244 282 W CB -0.480 28.949 29.460 -0.052 0.000 1.140 282 W HN 0.130 nan 8.180 nan 0.000 0.523 283 H N 1.109 119.965 119.070 -0.357 0.000 2.253 283 H HA -0.188 4.368 4.556 0.000 0.000 0.296 283 H C 2.042 177.111 175.328 -0.431 0.000 1.074 283 H CA 2.714 58.492 56.048 -0.451 0.000 1.263 283 H CB -0.935 28.715 29.762 -0.186 0.000 1.363 283 H HN 0.020 nan 8.280 nan 0.000 0.489 284 N N 0.240 118.732 118.700 -0.346 0.000 2.519 284 N HA -0.119 4.621 4.740 0.000 0.000 0.186 284 N C 1.683 176.995 175.510 -0.329 0.000 1.062 284 N CA 0.846 53.699 53.050 -0.328 0.000 0.910 284 N CB 0.143 38.539 38.487 -0.152 0.000 0.958 284 N HN 0.406 nan 8.380 nan 0.000 0.445 285 I N 1.095 121.410 120.570 -0.424 0.000 2.206 285 I HA -0.118 4.052 4.170 0.000 0.000 0.239 285 I C 2.346 178.043 176.117 -0.700 0.000 1.078 285 I CA 0.581 61.632 61.300 -0.414 0.000 1.367 285 I CB -1.261 36.529 38.000 -0.351 0.000 1.078 285 I HN -0.024 nan 8.210 nan 0.000 0.413 286 A N 0.634 122.756 122.820 -1.162 0.000 2.131 286 A HA -0.103 4.217 4.320 0.000 0.000 0.220 286 A C 1.972 179.275 177.584 -0.468 0.000 1.158 286 A CA 1.035 52.337 52.037 -1.225 0.000 0.665 286 A CB -0.739 17.537 19.000 -1.207 0.000 0.795 286 A HN 0.480 nan 8.150 nan 0.000 0.460 287 L N -0.060 120.951 121.223 -0.352 0.000 2.728 287 L HA 0.256 4.596 4.340 0.000 0.000 0.235 287 L C -0.131 176.755 176.870 0.028 0.000 1.197 287 L CA -0.460 54.352 54.840 -0.047 0.000 0.992 287 L CB -0.334 41.623 42.059 -0.171 0.000 1.263 287 L HN 0.254 nan 8.230 nan 0.000 0.484 288 L N 0.893 122.140 121.223 0.040 0.000 2.439 288 L HA 0.185 4.525 4.340 0.000 0.000 0.269 288 L C 0.124 176.997 176.870 0.005 0.000 1.179 288 L CA 0.423 55.291 54.840 0.047 0.000 0.828 288 L CB 0.571 42.713 42.059 0.139 0.000 1.106 288 L HN 0.195 nan 8.230 nan 0.000 0.467 289 K N 0.630 120.983 120.400 -0.079 0.000 2.443 289 K HA 0.393 4.713 4.320 0.000 0.000 0.251 289 K C -1.380 175.166 176.600 -0.089 0.000 0.972 289 K CA -1.009 55.186 56.287 -0.154 0.000 0.833 289 K CB 1.849 34.181 32.500 -0.280 0.000 1.317 289 K HN 0.526 nan 8.250 nan 0.000 0.441 290 D N -0.396 119.950 120.400 -0.090 0.000 2.423 290 D HA 0.091 4.731 4.640 0.000 0.000 0.255 290 D C 0.378 176.642 176.300 -0.060 0.000 1.174 290 D CA -0.634 53.331 54.000 -0.059 0.000 1.008 290 D CB 0.421 41.190 40.800 -0.052 0.000 1.101 290 D HN 0.278 nan 8.370 nan 0.000 0.516 291 N N -0.329 118.347 118.700 -0.040 0.000 2.609 291 N HA -0.110 4.630 4.740 0.000 0.000 0.190 291 N C 0.719 176.205 175.510 -0.040 0.000 1.157 291 N CA 0.468 53.497 53.050 -0.036 0.000 0.918 291 N CB 0.127 38.600 38.487 -0.023 0.000 0.978 291 N HN 0.494 nan 8.380 nan 0.000 0.448 292 E N -0.631 119.541 120.200 -0.047 0.000 2.166 292 E HA 0.124 4.474 4.350 0.000 0.000 0.192 292 E C 1.328 177.893 176.600 -0.058 0.000 0.967 292 E CA 0.955 57.328 56.400 -0.044 0.000 0.840 292 E CB 0.193 29.870 29.700 -0.038 0.000 0.795 292 E HN 0.297 nan 8.360 nan 0.000 0.470 293 G N -0.382 108.365 108.800 -0.087 0.000 2.905 293 G HA2 -0.178 3.782 3.960 0.000 0.000 0.196 293 G HA3 -0.178 3.782 3.960 0.000 0.000 0.196 293 G C 0.150 174.936 174.900 -0.190 0.000 1.044 293 G CA -0.177 44.848 45.100 -0.124 0.000 0.778 293 G HN 0.114 nan 8.290 nan 0.000 0.474 294 R N -0.013 120.413 120.500 -0.122 0.000 2.784 294 R HA 0.421 4.761 4.340 0.000 0.000 0.266 294 R C -0.179 176.028 176.300 -0.155 0.000 1.044 294 R CA -0.067 55.979 56.100 -0.090 0.000 1.151 294 R CB 0.205 30.498 30.300 -0.012 0.000 1.037 294 R HN 0.311 nan 8.270 nan 0.000 0.478 295 Y N 0.903 121.193 120.300 -0.017 0.000 2.326 295 Y HA -0.007 4.543 4.550 0.000 0.000 0.333 295 Y C 1.572 177.464 175.900 -0.014 0.000 1.240 295 Y CA -0.311 57.787 58.100 -0.004 0.000 1.365 295 Y CB 0.543 39.005 38.460 0.004 0.000 1.289 295 Y HN 0.386 nan 8.280 nan 0.000 0.548 296 I N 0.391 121.058 120.570 0.163 0.000 2.494 296 I HA -0.161 4.009 4.170 0.000 0.000 0.250 296 I C 1.482 177.500 176.117 -0.165 0.000 1.112 296 I CA 1.114 62.391 61.300 -0.039 0.000 1.438 296 I CB -0.834 37.099 38.000 -0.111 0.000 1.111 296 I HN 0.578 nan 8.210 nan 0.000 0.431 297 F N 1.125 121.056 119.950 -0.031 0.000 2.569 297 F HA 0.413 4.940 4.527 0.000 0.000 0.295 297 F C 1.214 176.980 175.800 -0.057 0.000 1.115 297 F CA 0.241 58.202 58.000 -0.065 0.000 1.450 297 F CB -0.074 38.876 39.000 -0.084 0.000 1.107 297 F HN 0.088 nan 8.300 nan 0.000 0.563 298 G N -0.599 108.277 108.800 0.126 0.000 2.318 298 G HA2 0.403 4.363 3.960 0.000 0.000 0.306 298 G HA3 0.403 4.363 3.960 0.000 0.000 0.306 298 G C -0.542 174.344 174.900 -0.025 0.000 1.696 298 G CA -0.537 44.578 45.100 0.024 0.000 0.905 298 G HN 0.269 nan 8.290 nan 0.000 0.700 299 G N 1.648 110.443 108.800 -0.008 0.000 2.432 299 G HA2 0.454 4.414 3.960 0.000 0.000 0.239 299 G HA3 0.454 4.414 3.960 0.000 0.000 0.239 299 G C -0.565 174.269 174.900 -0.111 0.000 1.291 299 G CA -0.689 44.406 45.100 -0.009 0.000 0.863 299 G HN 0.413 nan 8.290 nan 0.000 0.560 300 P HA -0.235 nan 4.420 nan 0.000 0.219 300 P C 1.730 178.981 177.300 -0.082 0.000 1.149 300 P CA 1.313 64.303 63.100 -0.183 0.000 0.835 300 P CB 0.162 31.791 31.700 -0.118 0.000 0.778 301 Q N -1.215 118.554 119.800 -0.051 0.000 2.217 301 Q HA -0.069 4.271 4.340 0.000 0.000 0.209 301 Q C 0.768 176.752 176.000 -0.027 0.000 0.988 301 Q CA 1.293 57.078 55.803 -0.029 0.000 0.878 301 Q CB -0.307 28.416 28.738 -0.025 0.000 0.909 301 Q HN 0.252 nan 8.270 nan 0.000 0.424 302 A N -0.001 122.789 122.820 -0.049 0.000 2.515 302 A HA 0.541 4.861 4.320 0.000 0.000 0.298 302 A C -0.875 176.672 177.584 -0.061 0.000 1.059 302 A CA -0.963 51.036 52.037 -0.063 0.000 0.698 302 A CB 0.660 19.576 19.000 -0.139 0.000 1.289 302 A HN 0.252 nan 8.150 nan 0.000 0.404 303 F N 0.956 120.886 119.950 -0.033 0.000 2.471 303 F HA 0.571 5.098 4.527 0.000 0.000 0.353 303 F C 0.721 176.520 175.800 -0.001 0.000 1.113 303 F CA 0.065 58.047 58.000 -0.031 0.000 1.262 303 F CB 0.438 39.432 39.000 -0.010 0.000 1.146 303 F HN 0.507 nan 8.300 nan 0.000 0.578 304 T N 3.139 117.779 114.554 0.142 0.000 2.814 304 T HA 0.329 4.679 4.350 0.000 0.000 0.297 304 T C 0.012 174.875 174.700 0.273 0.000 0.956 304 T CA -0.515 61.649 62.100 0.108 0.000 1.123 304 T CB -0.384 68.544 68.868 0.100 0.000 0.902 304 T HN 0.917 nan 8.240 nan 0.000 0.528 305 S N 5.144 120.927 115.700 0.139 0.000 2.580 305 S HA 0.249 4.719 4.470 0.000 0.000 0.274 305 S C 0.409 175.187 174.600 0.296 0.000 1.329 305 S CA -1.025 57.309 58.200 0.224 0.000 1.036 305 S CB 0.407 63.651 63.200 0.074 0.000 0.919 305 S HN 0.765 nan 8.310 nan 0.000 0.515 306 N N 2.109 120.958 118.700 0.249 0.000 2.670 306 N HA 0.210 4.950 4.740 0.000 0.000 0.296 306 N C -0.726 174.787 175.510 0.005 0.000 1.216 306 N CA 0.482 53.576 53.050 0.074 0.000 1.123 306 N CB -0.724 37.689 38.487 -0.123 0.000 1.459 306 N HN 0.592 nan 8.380 nan 0.000 0.509 307 I N 0.815 121.470 120.570 0.142 0.000 2.752 307 I HA 0.365 4.535 4.170 0.000 0.000 0.295 307 I C -0.523 175.739 176.117 0.241 0.000 1.219 307 I CA -0.460 60.919 61.300 0.131 0.000 1.030 307 I CB 2.253 40.321 38.000 0.113 0.000 1.259 307 I HN -0.036 nan 8.210 nan 0.000 0.423 308 M N 4.962 124.687 119.600 0.208 0.000 2.183 308 M HA 0.221 4.701 4.480 0.000 0.000 0.277 308 M C -1.469 174.998 176.300 0.278 0.000 0.995 308 M CA -0.233 55.207 55.300 0.233 0.000 0.969 308 M CB 1.784 34.630 32.600 0.410 0.000 1.659 308 M HN 0.726 nan 8.290 nan 0.000 0.462 309 W N 2.174 123.547 121.300 0.122 0.000 4.849 309 W HA -0.208 4.452 4.660 0.000 0.000 0.358 309 W C 1.071 177.631 176.519 0.069 0.000 1.331 309 W CA 1.164 58.552 57.345 0.072 0.000 0.844 309 W CB -2.227 27.277 29.460 0.073 0.000 2.434 309 W HN 1.120 nan 8.180 nan 0.000 1.458 310 G N -1.513 107.403 108.800 0.193 0.000 2.179 310 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 310 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 310 G C 0.037 175.024 174.900 0.144 0.000 0.977 310 G CA 0.087 45.274 45.100 0.145 0.000 0.641 310 G HN 0.410 nan 8.290 nan 0.000 0.533 311 L N 0.855 122.187 121.223 0.180 0.000 2.307 311 L HA 0.474 4.814 4.340 0.000 0.000 0.284 311 L C -2.147 174.782 176.870 0.099 0.000 1.023 311 L CA -2.396 52.534 54.840 0.151 0.000 0.810 311 L CB 1.922 44.098 42.059 0.195 0.000 1.231 311 L HN -0.162 nan 8.230 nan 0.000 0.423 312 P HA 0.083 nan 4.420 nan 0.000 0.269 312 P C -0.981 176.270 177.300 -0.082 0.000 1.209 312 P CA -0.137 62.953 63.100 -0.017 0.000 0.776 312 P CB 0.881 32.567 31.700 -0.024 0.000 0.876 313 V N 3.317 123.110 119.914 -0.201 0.000 2.555 313 V HA 0.403 4.523 4.120 0.000 0.000 0.302 313 V C 0.058 175.914 176.094 -0.396 0.000 1.038 313 V CA -0.771 61.311 62.300 -0.364 0.000 0.887 313 V CB 2.026 33.394 31.823 -0.757 0.000 0.991 313 V HN 0.362 nan 8.190 nan 0.000 0.434 314 V N 2.674 122.388 119.914 -0.333 0.000 2.326 314 V HA 0.604 4.724 4.120 0.000 0.000 0.281 314 V C -2.827 173.115 176.094 -0.253 0.000 1.015 314 V CA -2.504 59.634 62.300 -0.270 0.000 0.823 314 V CB 1.145 32.840 31.823 -0.214 0.000 1.009 314 V HN 0.721 nan 8.190 nan 0.000 0.436 315 P HA 0.379 nan 4.420 nan 0.000 0.284 315 P C -0.136 177.123 177.300 -0.068 0.000 1.343 315 P CA 0.335 63.348 63.100 -0.145 0.000 0.826 315 P CB 0.777 32.418 31.700 -0.100 0.000 0.956 316 T N -0.214 114.311 114.554 -0.048 0.000 2.848 316 T HA 0.346 4.696 4.350 0.000 0.000 0.285 316 T C 0.788 175.478 174.700 -0.018 0.000 0.995 316 T CA -0.918 61.159 62.100 -0.039 0.000 0.970 316 T CB 1.493 70.327 68.868 -0.056 0.000 0.976 316 T HN 0.077 nan 8.240 nan 0.000 0.441 317 K N 1.729 122.118 120.400 -0.018 0.000 2.362 317 K HA 0.055 4.375 4.320 0.000 0.000 0.200 317 K C 2.335 178.924 176.600 -0.019 0.000 1.046 317 K CA 0.885 57.165 56.287 -0.012 0.000 0.952 317 K CB -0.230 32.263 32.500 -0.012 0.000 0.753 317 K HN 0.756 nan 8.250 nan 0.000 0.466 318 A N 1.360 124.161 122.820 -0.031 0.000 1.972 318 A HA -0.155 4.165 4.320 0.000 0.000 0.219 318 A C 1.389 178.964 177.584 -0.015 0.000 1.169 318 A CA 0.820 52.838 52.037 -0.032 0.000 0.635 318 A CB -0.204 18.768 19.000 -0.047 0.000 0.810 318 A HN 0.222 nan 8.150 nan 0.000 0.446 319 Q N 0.636 120.432 119.800 -0.007 0.000 2.296 319 Q HA 0.526 4.866 4.340 0.000 0.000 0.263 319 Q C -0.067 175.945 176.000 0.020 0.000 1.026 319 Q CA 0.333 56.144 55.803 0.012 0.000 0.912 319 Q CB 0.405 29.158 28.738 0.025 0.000 1.198 319 Q HN 0.480 nan 8.270 nan 0.000 0.407 320 A N 3.796 126.629 122.820 0.022 0.000 2.520 320 A HA 0.486 4.806 4.320 0.000 0.000 0.235 320 A C 0.056 177.662 177.584 0.036 0.000 1.065 320 A CA 0.212 52.263 52.037 0.024 0.000 0.764 320 A CB -0.103 18.910 19.000 0.023 0.000 1.002 320 A HN 0.994 nan 8.150 nan 0.000 0.502 321 A N 0.937 123.773 122.820 0.026 0.000 2.511 321 A HA 0.500 4.820 4.320 0.000 0.000 0.242 321 A C 1.634 179.245 177.584 0.045 0.000 1.069 321 A CA 0.738 52.786 52.037 0.018 0.000 0.763 321 A CB -0.630 18.373 19.000 0.006 0.000 1.001 321 A HN 2.768 nan 8.150 nan 0.000 0.498 322 G N 1.704 110.529 108.800 0.041 0.000 2.199 322 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 322 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 322 G C 0.390 175.486 174.900 0.327 0.000 0.982 322 G CA 0.595 45.790 45.100 0.159 0.000 0.632 322 G HN 1.256 nan 8.290 nan 0.000 0.529 323 T N 0.969 115.667 114.554 0.240 0.000 2.859 323 T HA 0.688 5.038 4.350 0.000 0.000 0.281 323 T C -0.475 174.430 174.700 0.342 0.000 1.005 323 T CA 0.216 62.446 62.100 0.217 0.000 1.025 323 T CB 1.560 70.472 68.868 0.074 0.000 0.977 323 T HN 1.015 nan 8.240 nan 0.000 0.458 324 F N -0.854 119.217 119.950 0.201 0.000 2.601 324 F HA 0.812 5.339 4.527 0.000 0.000 0.309 324 F C -0.795 175.085 175.800 0.133 0.000 1.089 324 F CA -0.943 57.181 58.000 0.207 0.000 0.940 324 F CB 1.405 40.628 39.000 0.371 0.000 1.273 324 F HN 0.363 nan 8.300 nan 0.000 0.450 325 T N 2.710 117.429 114.554 0.275 0.000 2.879 325 T HA 0.692 5.042 4.350 0.000 0.000 0.290 325 T C -1.190 173.742 174.700 0.387 0.000 0.993 325 T CA -0.638 61.594 62.100 0.220 0.000 0.975 325 T CB 1.689 70.675 68.868 0.196 0.000 0.981 325 T HN 0.635 nan 8.240 nan 0.000 0.439 326 V N 1.625 121.760 119.914 0.367 0.000 2.925 326 V HA 1.024 5.144 4.120 0.000 0.000 0.311 326 V C 0.327 176.506 176.094 0.142 0.000 1.104 326 V CA -0.473 62.055 62.300 0.381 0.000 0.954 326 V CB 2.044 34.061 31.823 0.323 0.000 1.022 326 V HN 1.221 nan 8.190 nan 0.000 0.427 327 G N 1.503 110.322 108.800 0.032 0.000 2.320 327 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 327 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 327 G C -0.295 174.370 174.900 -0.391 0.000 1.306 327 G CA -0.040 44.812 45.100 -0.414 0.000 0.836 327 G HN 1.119 nan 8.290 nan 0.000 0.517 328 G N -0.202 108.371 108.800 -0.378 0.000 3.860 328 G HA2 0.463 4.423 3.960 0.000 0.000 0.269 328 G HA3 0.463 4.423 3.960 0.000 0.000 0.269 328 G C 0.753 175.527 174.900 -0.210 0.000 1.112 328 G CA -0.253 44.751 45.100 -0.161 0.000 1.674 328 G HN 0.379 nan 8.290 nan 0.000 0.628 329 F N 1.252 121.183 119.950 -0.032 0.000 2.154 329 F HA -0.200 4.327 4.527 0.000 0.000 0.301 329 F C 2.657 178.418 175.800 -0.066 0.000 1.087 329 F CA 1.329 59.296 58.000 -0.054 0.000 1.274 329 F CB -0.027 38.951 39.000 -0.037 0.000 1.009 329 F HN 0.452 nan 8.300 nan 0.000 0.485 330 D N 1.549 122.037 120.400 0.147 0.000 2.203 330 D HA -0.266 4.374 4.640 0.000 0.000 0.199 330 D C 1.015 177.329 176.300 0.023 0.000 0.997 330 D CA 2.037 56.081 54.000 0.074 0.000 0.863 330 D CB -0.576 40.273 40.800 0.081 0.000 0.928 330 D HN 0.524 nan 8.370 nan 0.000 0.458 331 M N -3.926 115.666 119.600 -0.014 0.000 4.816 331 M HA 0.711 5.191 4.480 0.000 0.000 0.560 331 M C -0.337 175.869 176.300 -0.157 0.000 2.256 331 M CA -0.496 54.783 55.300 -0.035 0.000 0.410 331 M CB 1.667 34.293 32.600 0.043 0.000 1.476 331 M HN -0.080 nan 8.290 nan 0.000 0.613 332 A N -0.350 122.346 122.820 -0.205 0.000 2.295 332 A HA 0.707 5.027 4.320 0.000 0.000 0.193 332 A C 0.344 177.759 177.584 -0.282 0.000 1.512 332 A CA 0.090 51.955 52.037 -0.285 0.000 1.103 332 A CB 0.692 19.472 19.000 -0.367 0.000 1.331 332 A HN 0.471 nan 8.150 nan 0.000 0.501 333 S N -0.495 115.008 115.700 -0.328 0.000 2.533 333 S HA 0.580 5.050 4.470 0.000 0.000 0.271 333 S C -1.019 173.294 174.600 -0.478 0.000 1.143 333 S CA -0.528 57.396 58.200 -0.460 0.000 0.891 333 S CB 1.837 64.950 63.200 -0.144 0.000 1.105 333 S HN 0.484 nan 8.310 nan 0.000 0.468 334 Q N 1.590 121.023 119.800 -0.613 0.000 2.372 334 Q HA 0.709 5.049 4.340 0.000 0.000 0.273 334 Q C -1.835 173.993 176.000 -0.286 0.000 1.078 334 Q CA -0.675 54.874 55.803 -0.423 0.000 0.806 334 Q CB 1.656 30.156 28.738 -0.398 0.000 1.332 334 Q HN 0.511 nan 8.270 nan 0.000 0.435 335 V N 3.476 123.202 119.914 -0.314 0.000 2.394 335 V HA 0.394 4.514 4.120 0.000 0.000 0.282 335 V C -1.144 174.787 176.094 -0.272 0.000 1.031 335 V CA -0.394 61.801 62.300 -0.174 0.000 0.881 335 V CB 0.737 32.484 31.823 -0.128 0.000 0.982 335 V HN 0.702 nan 8.190 nan 0.000 0.451 336 W N 2.722 124.007 121.300 -0.025 0.000 2.361 336 W HA 0.468 5.128 4.660 0.000 0.000 0.314 336 W C -0.059 176.459 176.519 -0.002 0.000 1.041 336 W CA -0.640 56.706 57.345 0.001 0.000 1.241 336 W CB 0.949 30.423 29.460 0.023 0.000 1.279 336 W HN 0.459 nan 8.180 nan 0.000 0.436 337 D N 3.043 123.544 120.400 0.168 0.000 2.316 337 D HA 0.078 4.718 4.640 0.000 0.000 0.245 337 D C 1.246 177.620 176.300 0.123 0.000 1.171 337 D CA -0.166 53.897 54.000 0.106 0.000 0.856 337 D CB 1.699 42.526 40.800 0.046 0.000 1.090 337 D HN 0.313 nan 8.370 nan 0.000 0.476 338 R N 3.201 123.761 120.500 0.101 0.000 2.090 338 R HA 0.141 4.481 4.340 0.000 0.000 0.219 338 R C 0.329 176.663 176.300 0.056 0.000 1.100 338 R CA 0.858 57.006 56.100 0.080 0.000 0.991 338 R CB 0.288 30.625 30.300 0.061 0.000 0.893 338 R HN 0.484 nan 8.270 nan 0.000 0.443 339 M N 1.232 120.860 119.600 0.047 0.000 2.271 339 M HA 0.313 4.793 4.480 0.000 0.000 0.285 339 M C -1.677 174.641 176.300 0.030 0.000 1.059 339 M CA -0.762 54.559 55.300 0.035 0.000 0.940 339 M CB 1.844 34.462 32.600 0.030 0.000 1.636 339 M HN 0.006 nan 8.290 nan 0.000 0.460 340 D N 3.010 123.426 120.400 0.027 0.000 2.368 340 D HA 0.222 4.862 4.640 0.000 0.000 0.240 340 D C 0.019 176.332 176.300 0.021 0.000 1.169 340 D CA 0.183 54.195 54.000 0.021 0.000 0.906 340 D CB 1.042 41.853 40.800 0.019 0.000 1.187 340 D HN 0.775 nan 8.370 nan 0.000 0.435 341 A N 1.679 124.510 122.820 0.018 0.000 2.496 341 A HA 0.297 4.617 4.320 0.000 0.000 0.278 341 A C 0.224 177.826 177.584 0.030 0.000 1.137 341 A CA 0.215 52.266 52.037 0.023 0.000 0.805 341 A CB -0.329 18.683 19.000 0.019 0.000 1.077 341 A HN 0.382 nan 8.150 nan 0.000 0.513 342 T N 1.650 116.225 114.554 0.035 0.000 2.912 342 T HA 0.577 4.927 4.350 0.000 0.000 0.288 342 T C -0.447 174.280 174.700 0.044 0.000 1.030 342 T CA -0.463 61.658 62.100 0.035 0.000 1.020 342 T CB 1.705 70.591 68.868 0.029 0.000 1.056 342 T HN 0.377 nan 8.240 nan 0.000 0.480 343 V N 2.402 122.339 119.914 0.038 0.000 2.487 343 V HA 0.505 4.625 4.120 0.000 0.000 0.298 343 V C -0.327 175.786 176.094 0.032 0.000 1.028 343 V CA -0.748 61.577 62.300 0.041 0.000 0.860 343 V CB 1.606 33.451 31.823 0.035 0.000 0.991 343 V HN 0.863 nan 8.190 nan 0.000 0.427 344 E N 2.547 122.768 120.200 0.034 0.000 2.336 344 E HA 0.785 5.135 4.350 0.000 0.000 0.267 344 E C -1.281 175.334 176.600 0.024 0.000 0.906 344 E CA -0.870 55.544 56.400 0.023 0.000 0.781 344 E CB 3.009 32.719 29.700 0.017 0.000 1.261 344 E HN 0.577 nan 8.360 nan 0.000 0.436 345 V N -1.459 118.464 119.914 0.014 0.000 2.914 345 V HA 0.789 4.909 4.120 0.000 0.000 0.314 345 V C -0.588 175.505 176.094 -0.001 0.000 1.084 345 V CA -0.844 61.464 62.300 0.014 0.000 0.963 345 V CB 1.786 33.619 31.823 0.018 0.000 1.025 345 V HN 0.724 nan 8.190 nan 0.000 0.432 346 S N 2.937 118.635 115.700 -0.004 0.000 2.733 346 S HA 0.531 5.001 4.470 0.000 0.000 0.307 346 S C 0.456 175.045 174.600 -0.018 0.000 1.127 346 S CA -0.882 57.304 58.200 -0.024 0.000 1.097 346 S CB 1.709 64.884 63.200 -0.042 0.000 1.003 346 S HN 0.737 nan 8.310 nan 0.000 0.477 347 R N 2.230 122.711 120.500 -0.031 0.000 2.115 347 R HA -0.009 4.331 4.340 0.000 0.000 0.230 347 R C 0.586 176.858 176.300 -0.046 0.000 1.111 347 R CA 1.231 57.319 56.100 -0.021 0.000 0.976 347 R CB -0.138 30.136 30.300 -0.044 0.000 0.870 347 R HN 0.930 nan 8.270 nan 0.000 0.445 348 E N 0.631 120.761 120.200 -0.116 0.000 3.659 348 E HA 0.134 4.484 4.350 0.000 0.000 0.217 348 E C -1.196 175.355 176.600 -0.082 0.000 1.141 348 E CA -0.352 55.953 56.400 -0.159 0.000 1.340 348 E CB 0.104 29.588 29.700 -0.360 0.000 1.295 348 E HN -0.112 nan 8.360 nan 0.000 0.434 349 D N 2.104 122.480 120.400 -0.040 0.000 2.274 349 D HA 0.096 4.736 4.640 0.000 0.000 0.239 349 D C 0.996 177.278 176.300 -0.030 0.000 1.104 349 D CA -0.215 53.753 54.000 -0.054 0.000 0.840 349 D CB 0.755 41.507 40.800 -0.081 0.000 1.100 349 D HN 0.421 nan 8.370 nan 0.000 0.477 350 R N 2.900 123.380 120.500 -0.032 0.000 3.641 350 R HA -0.358 3.982 4.340 0.000 0.000 0.527 350 R C 0.489 176.806 176.300 0.028 0.000 0.241 350 R CA 1.667 57.758 56.100 -0.013 0.000 1.639 350 R CB -1.692 28.582 30.300 -0.044 0.000 0.890 350 R HN 0.424 nan 8.270 nan 0.000 0.608 351 D N 1.227 121.640 120.400 0.022 0.000 2.087 351 D HA -0.124 4.516 4.640 0.000 0.000 0.192 351 D C 1.580 177.925 176.300 0.075 0.000 0.993 351 D CA 1.898 55.923 54.000 0.043 0.000 0.828 351 D CB -0.727 40.092 40.800 0.033 0.000 0.968 351 D HN 0.442 nan 8.370 nan 0.000 0.448 352 N N 0.457 119.198 118.700 0.069 0.000 2.090 352 N HA -0.285 4.455 4.740 0.000 0.000 0.156 352 N C 1.534 177.146 175.510 0.169 0.000 0.679 352 N CA 1.448 54.556 53.050 0.096 0.000 0.868 352 N CB -1.141 37.389 38.487 0.072 0.000 0.926 352 N HN 0.311 nan 8.380 nan 0.000 1.155 353 F N 0.555 120.502 119.950 -0.005 0.000 2.126 353 F HA -0.231 4.296 4.527 0.000 0.000 0.299 353 F C 2.040 177.840 175.800 0.000 0.000 1.096 353 F CA 0.910 58.908 58.000 -0.003 0.000 1.255 353 F CB 0.058 39.054 39.000 -0.006 0.000 0.997 353 F HN -0.083 nan 8.300 nan 0.000 0.479 354 V N -0.054 119.863 119.914 0.005 0.000 2.323 354 V HA -0.266 3.854 4.120 0.000 0.000 0.244 354 V C 1.806 177.863 176.094 -0.061 0.000 1.041 354 V CA 1.803 64.040 62.300 -0.104 0.000 1.025 354 V CB -0.539 31.258 31.823 -0.044 0.000 0.656 354 V HN 0.119 nan 8.190 nan 0.000 0.451 355 K N 0.466 120.866 120.400 -0.001 0.000 2.555 355 K HA 0.044 4.365 4.320 0.000 0.000 0.193 355 K C 0.902 177.511 176.600 0.014 0.000 1.032 355 K CA 0.159 56.451 56.287 0.009 0.000 1.004 355 K CB -0.839 31.679 32.500 0.030 0.000 0.804 355 K HN 0.416 nan 8.250 nan 0.000 0.496 356 N N 0.634 119.343 118.700 0.015 0.000 2.725 356 N HA -0.230 4.510 4.740 0.000 0.000 0.251 356 N C -0.658 174.885 175.510 0.054 0.000 1.031 356 N CA 0.798 53.868 53.050 0.033 0.000 0.720 356 N CB -0.653 37.834 38.487 0.000 0.000 0.930 356 N HN 0.274 nan 8.380 nan 0.000 0.543 357 M N -0.345 119.298 119.600 0.072 0.000 2.653 357 M HA 0.608 5.088 4.480 0.000 0.000 0.262 357 M C -0.462 175.883 176.300 0.075 0.000 1.002 357 M CA -0.724 54.617 55.300 0.068 0.000 1.084 357 M CB 0.884 33.525 32.600 0.068 0.000 1.511 357 M HN 0.052 nan 8.290 nan 0.000 0.612 358 L N -0.499 120.766 121.223 0.070 0.000 2.549 358 L HA 0.420 4.760 4.340 0.000 0.000 0.259 358 L C -1.395 175.520 176.870 0.076 0.000 0.934 358 L CA 0.083 54.961 54.840 0.063 0.000 0.865 358 L CB 2.494 44.586 42.059 0.054 0.000 1.352 358 L HN 0.552 nan 8.230 nan 0.000 0.410 359 T N 5.196 119.789 114.554 0.065 0.000 2.756 359 T HA 0.617 4.967 4.350 0.000 0.000 0.290 359 T C -0.282 174.471 174.700 0.088 0.000 0.985 359 T CA -0.302 61.857 62.100 0.098 0.000 0.955 359 T CB 0.578 69.465 68.868 0.031 0.000 0.930 359 T HN 0.256 nan 8.240 nan 0.000 0.451 360 I N 4.170 124.811 120.570 0.118 0.000 2.385 360 I HA 0.493 4.663 4.170 0.000 0.000 0.294 360 I C -0.272 175.916 176.117 0.118 0.000 0.988 360 I CA -1.005 60.343 61.300 0.080 0.000 1.265 360 I CB 1.135 39.157 38.000 0.035 0.000 1.388 360 I HN 0.416 nan 8.210 nan 0.000 0.480 361 L N 7.026 128.303 121.223 0.091 0.000 2.410 361 L HA 0.509 4.849 4.340 0.000 0.000 0.270 361 L C -1.122 175.812 176.870 0.107 0.000 0.983 361 L CA -0.184 54.731 54.840 0.126 0.000 0.822 361 L CB 1.713 43.833 42.059 0.103 0.000 1.285 361 L HN 0.763 nan 8.230 nan 0.000 0.409 362 C N 6.048 125.446 119.300 0.163 0.000 2.386 362 C HA 0.697 5.157 4.460 0.000 0.000 0.318 362 C C -0.193 174.905 174.990 0.179 0.000 1.128 362 C CA -0.332 58.788 59.018 0.171 0.000 1.438 362 C CB -0.382 27.494 27.740 0.226 0.000 1.987 362 C HN 0.960 nan 8.230 nan 0.000 0.426 363 E N 3.585 123.848 120.200 0.106 0.000 2.281 363 E HA 0.782 5.132 4.350 0.000 0.000 0.257 363 E C -1.028 175.597 176.600 0.043 0.000 0.971 363 E CA -0.599 55.845 56.400 0.074 0.000 0.839 363 E CB 2.039 31.778 29.700 0.065 0.000 1.238 363 E HN 0.697 nan 8.360 nan 0.000 0.412 364 E N 0.223 120.440 120.200 0.028 0.000 2.431 364 E HA 0.223 4.573 4.350 0.000 0.000 0.287 364 E C -1.613 174.997 176.600 0.017 0.000 1.032 364 E CA -0.637 55.774 56.400 0.018 0.000 0.839 364 E CB 1.639 31.341 29.700 0.004 0.000 1.218 364 E HN 0.533 nan 8.360 nan 0.000 0.424 365 R N 3.887 124.401 120.500 0.023 0.000 2.360 365 R HA 0.528 4.868 4.340 0.000 0.000 0.318 365 R C -0.418 175.904 176.300 0.037 0.000 0.950 365 R CA -0.523 55.594 56.100 0.028 0.000 0.837 365 R CB 1.162 31.480 30.300 0.030 0.000 1.165 365 R HN 0.372 nan 8.270 nan 0.000 0.458 366 L N 1.075 122.319 121.223 0.035 0.000 2.260 366 L HA 0.910 5.250 4.340 0.000 0.000 0.265 366 L C -0.356 176.553 176.870 0.066 0.000 1.015 366 L CA -1.211 53.659 54.840 0.050 0.000 0.826 366 L CB 1.967 44.043 42.059 0.028 0.000 1.373 366 L HN 0.691 nan 8.230 nan 0.000 0.450 367 A N 1.672 124.547 122.820 0.092 0.000 2.512 367 A HA 0.496 4.816 4.320 0.000 0.000 0.290 367 A C -1.801 175.861 177.584 0.130 0.000 1.041 367 A CA -0.343 51.758 52.037 0.106 0.000 0.911 367 A CB 0.960 20.034 19.000 0.123 0.000 1.407 367 A HN 0.399 nan 8.150 nan 0.000 0.398 368 L N 2.854 124.108 121.223 0.053 0.000 2.257 368 L HA 0.823 5.163 4.340 0.000 0.000 0.290 368 L C 0.281 177.092 176.870 -0.098 0.000 1.044 368 L CA 0.062 54.874 54.840 -0.046 0.000 0.810 368 L CB 1.077 43.076 42.059 -0.101 0.000 1.193 368 L HN 1.025 nan 8.230 nan 0.000 0.425 369 A N 4.403 127.168 122.820 -0.091 0.000 2.317 369 A HA 0.613 4.933 4.320 0.000 0.000 0.327 369 A C -0.905 176.446 177.584 -0.387 0.000 1.178 369 A CA -0.508 51.534 52.037 0.008 0.000 0.817 369 A CB 0.397 19.612 19.000 0.358 0.000 1.189 369 A HN 0.762 nan 8.150 nan 0.000 0.489 370 H N 3.055 122.180 119.070 0.091 0.000 2.725 370 H HA 0.230 4.786 4.556 0.000 0.000 0.283 370 H C -0.105 175.233 175.328 0.017 0.000 1.110 370 H CA -0.067 55.962 56.048 -0.032 0.000 1.289 370 H CB 0.422 30.208 29.762 0.040 0.000 1.400 370 H HN 0.860 nan 8.280 nan 0.000 0.493 371 Y N 1.618 121.822 120.300 -0.158 0.000 2.130 371 Y HA -0.029 4.521 4.550 0.000 0.000 0.287 371 Y C 0.734 176.542 175.900 -0.153 0.000 1.124 371 Y CA 0.269 58.197 58.100 -0.286 0.000 1.118 371 Y CB 0.449 38.739 38.460 -0.282 0.000 0.994 371 Y HN 0.047 nan 8.280 nan 0.000 0.497 372 R N 0.412 120.908 120.500 -0.007 0.000 2.310 372 R HA 0.221 4.561 4.340 0.000 0.000 0.316 372 R C -2.373 173.864 176.300 -0.104 0.000 1.004 372 R CA -1.721 54.323 56.100 -0.094 0.000 0.900 372 R CB 1.041 31.177 30.300 -0.274 0.000 1.152 372 R HN 0.006 nan 8.270 nan 0.000 0.513 373 P HA -0.033 nan 4.420 nan 0.000 0.220 373 P C 0.509 177.745 177.300 -0.106 0.000 1.152 373 P CA 0.884 63.926 63.100 -0.096 0.000 0.812 373 P CB 0.497 32.163 31.700 -0.057 0.000 0.792 374 T N -0.765 113.742 114.554 -0.079 0.000 3.051 374 T HA -0.002 4.348 4.350 0.000 0.000 0.269 374 T C 1.594 176.240 174.700 -0.089 0.000 1.127 374 T CA 1.156 63.215 62.100 -0.068 0.000 1.107 374 T CB -0.542 68.306 68.868 -0.032 0.000 0.898 374 T HN 0.051 nan 8.240 nan 0.000 0.517 375 A N 0.713 123.449 122.820 -0.140 0.000 2.302 375 A HA 0.461 4.781 4.320 0.000 0.000 0.219 375 A C 0.561 177.992 177.584 -0.255 0.000 1.243 375 A CA -0.061 51.864 52.037 -0.187 0.000 0.856 375 A CB -0.252 18.561 19.000 -0.312 0.000 0.893 375 A HN 0.497 nan 8.150 nan 0.000 0.491 376 I N 0.897 121.336 120.570 -0.218 0.000 2.582 376 I HA 0.414 4.584 4.170 0.000 0.000 0.292 376 I C -1.189 174.857 176.117 -0.118 0.000 1.066 376 I CA -0.766 60.391 61.300 -0.239 0.000 1.053 376 I CB 2.092 39.934 38.000 -0.264 0.000 1.241 376 I HN -0.076 nan 8.210 nan 0.000 0.421 377 I N 4.648 125.184 120.570 -0.057 0.000 2.569 377 I HA 0.495 4.665 4.170 0.000 0.000 0.296 377 I C -0.445 175.631 176.117 -0.068 0.000 1.028 377 I CA -0.757 60.539 61.300 -0.007 0.000 1.082 377 I CB 1.865 39.931 38.000 0.109 0.000 1.264 377 I HN 0.576 nan 8.210 nan 0.000 0.429 378 K N 2.716 123.024 120.400 -0.153 0.000 2.427 378 K HA 0.785 5.105 4.320 0.000 0.000 0.252 378 K C -0.781 175.525 176.600 -0.489 0.000 0.931 378 K CA -0.418 55.666 56.287 -0.338 0.000 0.793 378 K CB 2.728 35.118 32.500 -0.184 0.000 1.211 378 K HN 0.940 nan 8.250 nan 0.000 0.426 379 G N 0.762 108.924 108.800 -1.064 0.000 2.721 379 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 379 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 379 G C -1.490 173.156 174.900 -0.423 0.000 1.383 379 G CA -0.518 44.111 45.100 -0.786 0.000 0.788 379 G HN 0.408 nan 8.290 nan 0.000 0.500 380 T N 0.685 115.254 114.554 0.025 0.000 2.812 380 T HA 0.384 4.734 4.350 0.000 0.000 0.282 380 T C -0.899 173.976 174.700 0.291 0.000 0.990 380 T CA -0.182 62.041 62.100 0.204 0.000 0.960 380 T CB 1.177 70.125 68.868 0.133 0.000 0.948 380 T HN 0.257 nan 8.240 nan 0.000 0.438 381 F N 2.765 122.855 119.950 0.232 0.000 2.613 381 F HA 0.126 4.653 4.527 0.000 0.000 0.341 381 F C 1.231 177.092 175.800 0.102 0.000 1.288 381 F CA -0.170 57.913 58.000 0.139 0.000 1.103 381 F CB -0.266 38.796 39.000 0.103 0.000 1.423 381 F HN 0.416 nan 8.300 nan 0.000 0.651 382 S N 2.505 118.312 115.700 0.177 0.000 3.024 382 S HA 0.294 4.764 4.470 0.000 0.000 0.316 382 S C 0.142 174.823 174.600 0.134 0.000 1.197 382 S CA -0.225 58.060 58.200 0.142 0.000 1.097 382 S CB -0.448 62.819 63.200 0.112 0.000 1.471 382 S HN 0.660 nan 8.310 nan 0.000 0.543 383 S N 0.000 115.787 115.700 0.145 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.273 58.200 0.121 0.000 1.107 383 S CB 0.000 63.291 63.200 0.152 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517