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_G DATA FIRST_RESID 128 DATA SEQUENCE GLRRLTIRDL LAQGRTSSNA LEYVREEVFT NXXXXXXXXX XXXXSDITFS 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 0.000 174.861 174.900 -0.065 0.000 0.946 128 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 129 L N 1.551 122.718 121.223 -0.093 0.000 2.615 129 L HA 0.225 4.565 4.340 0.000 0.000 0.271 129 L C 0.767 177.617 176.870 -0.034 0.000 1.183 129 L CA 0.466 55.247 54.840 -0.097 0.000 0.933 129 L CB -0.147 41.835 42.059 -0.128 0.000 1.199 129 L HN 0.361 nan 8.230 nan 0.000 0.487 130 R N 5.937 126.417 120.500 -0.034 0.000 2.878 130 R HA 0.169 4.509 4.340 0.000 0.000 0.239 130 R C -0.073 176.219 176.300 -0.013 0.000 1.515 130 R CA 0.008 56.097 56.100 -0.017 0.000 1.210 130 R CB 0.023 30.315 30.300 -0.012 0.000 1.209 130 R HN 0.470 nan 8.270 nan 0.000 0.610 131 R N 2.544 123.037 120.500 -0.013 0.000 2.561 131 R HA 0.202 4.542 4.340 0.000 0.000 0.266 131 R C -1.193 175.085 176.300 -0.037 0.000 1.091 131 R CA -0.714 55.371 56.100 -0.026 0.000 0.927 131 R CB 1.172 31.464 30.300 -0.012 0.000 1.240 131 R HN 0.267 nan 8.270 nan 0.000 0.449 132 L N 2.756 123.939 121.223 -0.066 0.000 2.456 132 L HA 0.296 4.636 4.340 0.000 0.000 0.272 132 L C 0.150 176.964 176.870 -0.093 0.000 1.189 132 L CA 0.150 54.944 54.840 -0.077 0.000 0.846 132 L CB 1.161 43.163 42.059 -0.094 0.000 1.111 132 L HN 0.647 nan 8.230 nan 0.000 0.475 133 T N 2.425 116.923 114.554 -0.094 0.000 2.888 133 T HA 0.388 4.738 4.350 0.000 0.000 0.284 133 T C 1.451 176.059 174.700 -0.154 0.000 1.017 133 T CA -0.623 61.410 62.100 -0.112 0.000 1.022 133 T CB 1.870 70.685 68.868 -0.088 0.000 1.013 133 T HN 0.403 nan 8.240 nan 0.000 0.465 134 I N 1.037 121.495 120.570 -0.185 0.000 2.423 134 I HA -0.162 4.008 4.170 0.000 0.000 0.254 134 I C 2.758 178.738 176.117 -0.228 0.000 1.151 134 I CA 1.177 62.323 61.300 -0.257 0.000 1.421 134 I CB -0.221 37.629 38.000 -0.251 0.000 1.079 134 I HN 0.619 nan 8.210 nan 0.000 0.431 135 R N 1.050 121.452 120.500 -0.162 0.000 2.092 135 R HA -0.173 4.167 4.340 0.000 0.000 0.231 135 R C 1.677 177.902 176.300 -0.125 0.000 1.119 135 R CA 1.669 57.690 56.100 -0.132 0.000 0.970 135 R CB -0.071 30.168 30.300 -0.101 0.000 0.864 135 R HN 0.328 nan 8.270 nan 0.000 0.440 136 D N 0.609 120.939 120.400 -0.116 0.000 2.183 136 D HA -0.118 4.522 4.640 0.000 0.000 0.203 136 D C 1.983 178.226 176.300 -0.095 0.000 0.969 136 D CA 0.812 54.755 54.000 -0.094 0.000 0.842 136 D CB 0.008 40.763 40.800 -0.076 0.000 0.957 136 D HN 0.307 nan 8.370 nan 0.000 0.484 137 L N 0.408 121.550 121.223 -0.136 0.000 2.083 137 L HA -0.084 4.256 4.340 0.000 0.000 0.209 137 L C 1.252 178.095 176.870 -0.044 0.000 1.083 137 L CA 0.700 55.470 54.840 -0.118 0.000 0.752 137 L CB -0.330 41.533 42.059 -0.326 0.000 0.899 137 L HN -0.047 nan 8.230 nan 0.000 0.433 138 L N -0.640 120.523 121.223 -0.100 0.000 2.439 138 L HA 0.419 4.759 4.340 0.000 0.000 0.259 138 L C 0.522 177.324 176.870 -0.114 0.000 1.129 138 L CA -0.736 54.054 54.840 -0.084 0.000 0.803 138 L CB 0.582 42.560 42.059 -0.134 0.000 1.161 138 L HN -0.070 nan 8.230 nan 0.000 0.462 139 A N 1.267 123.998 122.820 -0.148 0.000 2.401 139 A HA 0.349 4.669 4.320 0.000 0.000 0.259 139 A C -0.396 177.025 177.584 -0.272 0.000 1.103 139 A CA -0.242 51.684 52.037 -0.185 0.000 0.789 139 A CB 0.137 19.023 19.000 -0.190 0.000 1.035 139 A HN 0.733 nan 8.150 nan 0.000 0.491 140 Q N 1.019 120.671 119.800 -0.246 0.000 2.333 140 Q HA 0.560 4.900 4.340 0.000 0.000 0.265 140 Q C 0.159 175.964 176.000 -0.326 0.000 0.989 140 Q CA -0.301 55.344 55.803 -0.264 0.000 0.842 140 Q CB 2.110 30.754 28.738 -0.157 0.000 1.262 140 Q HN 0.890 nan 8.270 nan 0.000 0.451 141 G N 1.837 110.359 108.800 -0.464 0.000 2.730 141 G HA2 0.705 4.665 3.960 0.000 0.000 0.289 141 G HA3 0.705 4.665 3.960 0.000 0.000 0.289 141 G C -1.139 173.699 174.900 -0.102 0.000 1.341 141 G CA -0.695 44.142 45.100 -0.438 0.000 0.932 141 G HN 0.394 nan 8.290 nan 0.000 0.481 142 R N -1.007 119.555 120.500 0.102 0.000 2.720 142 R HA 0.807 5.147 4.340 0.000 0.000 0.272 142 R C -0.274 176.253 176.300 0.377 0.000 0.991 142 R CA -0.379 55.846 56.100 0.208 0.000 1.010 142 R CB 2.150 32.520 30.300 0.117 0.000 1.141 142 R HN 0.630 nan 8.270 nan 0.000 0.494 143 T N -1.132 113.572 114.554 0.251 0.000 2.792 143 T HA 0.480 4.830 4.350 0.000 0.000 0.303 143 T C -1.156 173.598 174.700 0.090 0.000 1.310 143 T CA -0.548 61.655 62.100 0.171 0.000 1.007 143 T CB 1.304 70.251 68.868 0.133 0.000 1.335 143 T HN 0.359 nan 8.240 nan 0.000 0.504 144 S N 1.648 117.375 115.700 0.046 0.000 2.569 144 S HA 0.552 5.022 4.470 0.000 0.000 0.215 144 S C -0.889 173.718 174.600 0.010 0.000 1.096 144 S CA -0.442 57.776 58.200 0.031 0.000 1.183 144 S CB 0.489 63.707 63.200 0.031 0.000 1.324 144 S HN 0.597 nan 8.310 nan 0.000 0.421 145 S N 0.887 116.589 115.700 0.003 0.000 2.607 145 S HA 0.374 4.844 4.470 0.000 0.000 0.273 145 S C 0.860 175.458 174.600 -0.004 0.000 1.148 145 S CA -0.789 57.406 58.200 -0.009 0.000 0.833 145 S CB 1.639 64.820 63.200 -0.031 0.000 1.130 145 S HN 0.422 nan 8.310 nan 0.000 0.470 146 N N 0.959 119.657 118.700 -0.004 0.000 2.084 146 N HA 0.078 4.818 4.740 0.000 0.000 0.190 146 N C 0.202 175.713 175.510 0.002 0.000 1.030 146 N CA 1.724 54.774 53.050 0.002 0.000 0.849 146 N CB -0.016 38.471 38.487 0.001 0.000 1.012 146 N HN 0.721 nan 8.380 nan 0.000 0.423 147 A N -1.281 121.536 122.820 -0.006 0.000 2.533 147 A HA 0.682 5.002 4.320 0.000 0.000 0.293 147 A C -1.794 175.776 177.584 -0.023 0.000 1.228 147 A CA -0.713 51.323 52.037 -0.002 0.000 0.689 147 A CB 0.794 19.802 19.000 0.012 0.000 1.303 147 A HN 0.091 nan 8.150 nan 0.000 0.444 148 L N 0.019 121.240 121.223 -0.004 0.000 2.401 148 L HA 0.488 4.828 4.340 0.000 0.000 0.266 148 L C -0.811 176.104 176.870 0.075 0.000 0.991 148 L CA -0.399 54.431 54.840 -0.017 0.000 0.818 148 L CB 2.376 44.367 42.059 -0.113 0.000 1.321 148 L HN 0.819 nan 8.230 nan 0.000 0.413 149 E N 2.799 123.023 120.200 0.041 0.000 2.167 149 E HA 0.248 4.598 4.350 0.000 0.000 0.247 149 E C -1.361 175.282 176.600 0.072 0.000 0.961 149 E CA -0.336 56.087 56.400 0.038 0.000 0.797 149 E CB 0.662 30.356 29.700 -0.011 0.000 1.182 149 E HN 0.404 nan 8.360 nan 0.000 0.437 150 Y N -0.818 119.470 120.300 -0.020 0.000 2.618 150 Y HA 0.732 5.282 4.550 0.000 0.000 0.326 150 Y C -0.498 175.415 175.900 0.021 0.000 1.168 150 Y CA -1.325 56.770 58.100 -0.009 0.000 1.269 150 Y CB 0.816 39.314 38.460 0.062 0.000 1.388 150 Y HN -0.079 nan 8.280 nan 0.000 0.528 151 V N 2.669 122.543 119.914 -0.067 0.000 2.540 151 V HA 0.495 4.615 4.120 0.000 0.000 0.302 151 V C -0.028 176.111 176.094 0.075 0.000 1.035 151 V CA -1.028 61.213 62.300 -0.098 0.000 0.873 151 V CB 1.331 33.164 31.823 0.017 0.000 0.992 151 V HN 0.872 nan 8.190 nan 0.000 0.428 152 R N 1.814 122.320 120.500 0.010 0.000 2.568 152 R HA 0.591 4.931 4.340 0.000 0.000 0.206 152 R C -0.395 175.956 176.300 0.085 0.000 1.178 152 R CA -0.659 55.522 56.100 0.135 0.000 1.040 152 R CB 0.473 30.808 30.300 0.058 0.000 1.562 152 R HN 0.633 nan 8.270 nan 0.000 0.512 153 E N 0.381 120.536 120.200 -0.074 0.000 2.415 153 E HA 0.064 4.414 4.350 0.000 0.000 0.302 153 E C -0.727 175.735 176.600 -0.231 0.000 0.907 153 E CA -0.039 56.118 56.400 -0.405 0.000 0.798 153 E CB 1.371 30.827 29.700 -0.408 0.000 1.315 153 E HN 0.452 nan 8.360 nan 0.000 0.396 154 E N 1.382 121.440 120.200 -0.237 0.000 2.081 154 E HA 0.134 4.484 4.350 0.000 0.000 0.213 154 E C 1.057 177.612 176.600 -0.074 0.000 0.921 154 E CA 0.828 57.165 56.400 -0.104 0.000 0.936 154 E CB -0.166 29.498 29.700 -0.060 0.000 0.981 154 E HN 0.460 nan 8.360 nan 0.000 0.502 155 V N -2.272 117.616 119.914 -0.043 0.000 3.204 155 V HA 0.699 4.819 4.120 0.000 0.000 0.316 155 V C -0.973 175.196 176.094 0.126 0.000 1.160 155 V CA -0.877 61.439 62.300 0.027 0.000 1.044 155 V CB 2.063 33.902 31.823 0.026 0.000 1.136 155 V HN 0.243 nan 8.190 nan 0.000 0.455 156 F N 0.255 120.179 119.950 -0.043 0.000 2.991 156 F HA 0.596 5.123 4.527 0.000 0.000 0.355 156 F C -0.454 175.341 175.800 -0.009 0.000 1.262 156 F CA -0.474 57.513 58.000 -0.021 0.000 1.127 156 F CB 1.258 40.246 39.000 -0.020 0.000 1.447 156 F HN 0.619 nan 8.300 nan 0.000 0.584 157 T N 5.256 119.634 114.554 -0.293 0.000 3.162 157 T HA 0.183 4.533 4.350 0.000 0.000 0.316 157 T C 0.165 174.486 174.700 -0.631 0.000 1.182 157 T CA -0.171 61.706 62.100 -0.372 0.000 1.015 157 T CB -0.355 68.423 68.868 -0.150 0.000 1.089 157 T HN 0.601 nan 8.240 nan 0.000 0.646 173 D N 1.347 121.858 120.400 0.185 0.000 2.319 173 D HA 0.462 5.102 4.640 0.000 0.000 0.237 173 D C -1.015 175.453 176.300 0.279 0.000 1.353 173 D CA -0.164 53.945 54.000 0.182 0.000 0.992 173 D CB 0.568 41.426 40.800 0.097 0.000 1.368 173 D HN 0.453 nan 8.370 nan 0.000 0.564 174 I N 0.906 121.670 120.570 0.323 0.000 2.577 174 I HA 0.435 4.605 4.170 0.000 0.000 0.300 174 I C 0.464 176.717 176.117 0.226 0.000 0.990 174 I CA -0.449 61.035 61.300 0.307 0.000 1.283 174 I CB 1.638 39.788 38.000 0.250 0.000 1.411 174 I HN 0.100 nan 8.210 nan 0.000 0.515 175 T N 4.347 118.938 114.554 0.062 0.000 2.829 175 T HA 0.658 5.008 4.350 0.000 0.000 0.280 175 T C -0.780 173.803 174.700 -0.196 0.000 0.999 175 T CA -0.372 61.750 62.100 0.036 0.000 0.983 175 T CB 1.056 69.927 68.868 0.005 0.000 0.968 175 T HN 0.182 nan 8.240 nan 0.000 0.446 176 F N 1.165 121.123 119.950 0.013 0.000 2.599 176 F HA 0.673 5.200 4.527 0.000 0.000 0.311 176 F C 0.112 175.900 175.800 -0.021 0.000 1.076 176 F CA -0.808 57.191 58.000 -0.002 0.000 0.937 176 F CB 2.352 41.345 39.000 -0.012 0.000 1.282 176 F HN 0.583 nan 8.300 nan 0.000 0.460 177 S N 0.790 116.568 115.700 0.130 0.000 2.572 177 S HA 0.406 4.876 4.470 0.000 0.000 0.274 177 S C -1.236 173.331 174.600 -0.056 0.000 1.150 177 S CA -1.117 57.097 58.200 0.023 0.000 0.944 177 S CB 1.754 64.943 63.200 -0.017 0.000 1.071 177 S HN 0.664 nan 8.310 nan 0.000 0.479 178 K N 2.668 123.022 120.400 -0.077 0.000 2.220 178 K HA 0.166 4.486 4.320 0.000 0.000 0.283 178 K C -0.213 176.254 176.600 -0.221 0.000 1.098 178 K CA -0.196 56.002 56.287 -0.149 0.000 0.928 178 K CB 0.205 32.652 32.500 -0.089 0.000 1.214 178 K HN 0.571 nan 8.250 nan 0.000 0.442 179 Q N 1.383 120.914 119.800 -0.449 0.000 2.169 179 Q HA 0.304 4.644 4.340 0.000 0.000 0.234 179 Q C -0.401 175.408 176.000 -0.318 0.000 0.980 179 Q CA -0.319 55.221 55.803 -0.437 0.000 0.941 179 Q CB 1.870 30.277 28.738 -0.551 0.000 1.199 179 Q HN 0.498 nan 8.270 nan 0.000 0.496 180 T N 0.629 115.156 114.554 -0.045 0.000 2.829 180 T HA 0.633 4.983 4.350 0.000 0.000 0.280 180 T C -0.924 173.924 174.700 0.246 0.000 0.999 180 T CA -0.606 61.558 62.100 0.107 0.000 0.983 180 T CB 1.342 70.234 68.868 0.040 0.000 0.968 180 T HN 0.541 nan 8.240 nan 0.000 0.446 181 A N 4.000 126.976 122.820 0.260 0.000 2.399 181 A HA 0.529 4.849 4.320 0.000 0.000 0.327 181 A C 0.150 177.779 177.584 0.075 0.000 1.367 181 A CA -0.879 51.256 52.037 0.162 0.000 0.842 181 A CB 0.067 19.111 19.000 0.074 0.000 1.142 181 A HN 0.739 nan 8.150 nan 0.000 0.495 182 N N 1.010 119.746 118.700 0.061 0.000 2.530 182 N HA 0.195 4.935 4.740 0.000 0.000 0.273 182 N C -0.289 175.244 175.510 0.038 0.000 1.173 182 N CA -0.017 53.057 53.050 0.040 0.000 0.967 182 N CB 1.702 40.209 38.487 0.033 0.000 1.109 182 N HN 0.288 nan 8.380 nan 0.000 0.453 183 V N 3.309 123.242 119.914 0.032 0.000 2.299 183 V HA 0.124 4.244 4.120 0.000 0.000 0.255 183 V C 0.648 176.762 176.094 0.032 0.000 1.100 183 V CA -0.295 62.027 62.300 0.036 0.000 0.938 183 V CB -0.588 31.256 31.823 0.034 0.000 1.139 183 V HN 0.406 nan 8.190 nan 0.000 0.490 184 K N 2.320 122.740 120.400 0.034 0.000 2.098 184 K HA 0.588 4.908 4.320 0.000 0.000 0.261 184 K C 0.145 176.764 176.600 0.031 0.000 0.987 184 K CA -0.541 55.764 56.287 0.030 0.000 0.916 184 K CB 1.406 33.924 32.500 0.029 0.000 1.039 184 K HN 0.484 nan 8.250 nan 0.000 0.455 185 T N 2.325 116.897 114.554 0.030 0.000 2.928 185 T HA 0.562 4.912 4.350 0.000 0.000 0.284 185 T C 0.134 174.856 174.700 0.037 0.000 1.008 185 T CA -0.741 61.378 62.100 0.032 0.000 1.057 185 T CB 0.420 69.307 68.868 0.030 0.000 1.018 185 T HN 0.556 nan 8.240 nan 0.000 0.493 186 I N -1.249 119.344 120.570 0.038 0.000 2.802 186 I HA 0.946 5.116 4.170 0.000 0.000 0.298 186 I C -0.828 175.322 176.117 0.055 0.000 1.176 186 I CA -1.318 60.010 61.300 0.046 0.000 1.025 186 I CB 1.976 39.993 38.000 0.028 0.000 1.243 186 I HN 0.861 nan 8.210 nan 0.000 0.424 187 A N 2.772 125.644 122.820 0.086 0.000 2.481 187 A HA 0.712 5.032 4.320 0.000 0.000 0.295 187 A C -2.150 175.544 177.584 0.184 0.000 0.986 187 A CA -0.521 51.578 52.037 0.103 0.000 0.617 187 A CB 1.102 20.155 19.000 0.088 0.000 1.364 187 A HN 0.972 nan 8.150 nan 0.000 0.452 188 H N 0.847 119.935 119.070 0.030 0.000 3.018 188 H HA 0.547 5.104 4.556 0.000 0.000 0.334 188 H C -0.617 174.684 175.328 -0.046 0.000 0.983 188 H CA -0.304 55.724 56.048 -0.032 0.000 1.363 188 H CB 0.725 30.395 29.762 -0.154 0.000 1.668 188 H HN 0.843 nan 8.280 nan 0.000 0.513 189 W N 4.564 125.712 121.300 -0.253 0.000 2.170 189 W HA 0.534 5.194 4.660 0.000 0.000 0.336 189 W C -1.518 174.955 176.519 -0.077 0.000 1.283 189 W CA -0.748 56.512 57.345 -0.141 0.000 1.224 189 W CB -0.253 29.110 29.460 -0.160 0.000 1.132 189 W HN 0.294 nan 8.180 nan 0.000 0.571 190 V N 3.763 123.730 119.914 0.089 0.000 2.610 190 V HA 0.179 4.299 4.120 0.000 0.000 0.298 190 V C -0.334 175.840 176.094 0.132 0.000 1.067 190 V CA -0.838 61.471 62.300 0.017 0.000 0.894 190 V CB 1.443 33.259 31.823 -0.012 0.000 1.015 190 V HN 0.578 nan 8.190 nan 0.000 0.432 191 Q N 4.344 124.245 119.800 0.168 0.000 2.333 191 Q HA 0.927 5.267 4.340 0.000 0.000 0.267 191 Q C -0.337 175.727 176.000 0.107 0.000 1.012 191 Q CA -0.560 55.336 55.803 0.156 0.000 0.824 191 Q CB 2.973 31.833 28.738 0.203 0.000 1.290 191 Q HN 0.691 nan 8.270 nan 0.000 0.449 192 A N 2.701 125.572 122.820 0.085 0.000 3.324 192 A HA 0.811 5.131 4.320 0.000 0.000 0.196 192 A C -0.367 177.252 177.584 0.058 0.000 1.506 192 A CA 0.192 52.269 52.037 0.066 0.000 1.687 192 A CB 0.438 19.474 19.000 0.060 0.000 1.570 192 A HN 0.960 nan 8.150 nan 0.000 0.533 193 S N -1.790 113.939 115.700 0.048 0.000 2.546 193 S HA 0.549 5.019 4.470 0.000 0.000 0.274 193 S C 0.018 174.640 174.600 0.037 0.000 1.121 193 S CA -0.447 57.776 58.200 0.039 0.000 0.887 193 S CB 1.857 65.074 63.200 0.028 0.000 1.094 193 S HN 0.621 nan 8.310 nan 0.000 0.474 194 R N 0.261 120.781 120.500 0.034 0.000 2.189 194 R HA -0.014 4.326 4.340 0.000 0.000 0.218 194 R C 1.506 177.820 176.300 0.024 0.000 1.074 194 R CA 1.149 57.269 56.100 0.033 0.000 0.991 194 R CB -0.222 30.100 30.300 0.036 0.000 0.883 194 R HN 0.777 nan 8.270 nan 0.000 0.457 195 Q N -0.879 118.931 119.800 0.017 0.000 2.224 195 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 195 Q C 1.774 177.780 176.000 0.011 0.000 0.970 195 Q CA 1.212 57.021 55.803 0.010 0.000 0.865 195 Q CB 0.304 29.046 28.738 0.005 0.000 0.922 195 Q HN 0.146 nan 8.270 nan 0.000 0.445 196 V N -0.722 119.201 119.914 0.015 0.000 2.575 196 V HA -0.076 4.044 4.120 0.000 0.000 0.242 196 V C 1.873 177.978 176.094 0.019 0.000 1.045 196 V CA 0.840 63.148 62.300 0.013 0.000 1.065 196 V CB -0.239 31.593 31.823 0.015 0.000 0.717 196 V HN 0.374 nan 8.190 nan 0.000 0.467 197 M N 0.248 119.865 119.600 0.028 0.000 2.213 197 M HA -0.135 4.345 4.480 0.000 0.000 0.263 197 M C 1.598 177.915 176.300 0.029 0.000 1.062 197 M CA 1.585 56.906 55.300 0.034 0.000 1.105 197 M CB -1.038 31.588 32.600 0.043 0.000 1.385 197 M HN 0.343 nan 8.290 nan 0.000 0.417 198 D N 0.038 120.452 120.400 0.024 0.000 2.289 198 D HA -0.051 4.589 4.640 0.000 0.000 0.207 198 D C 0.757 177.066 176.300 0.014 0.000 0.966 198 D CA 0.732 54.744 54.000 0.020 0.000 0.868 198 D CB -0.054 40.758 40.800 0.020 0.000 0.943 198 D HN 0.251 nan 8.370 nan 0.000 0.514 199 D N -0.054 120.353 120.400 0.011 0.000 2.325 199 D HA 0.330 4.970 4.640 0.000 0.000 0.225 199 D C -0.195 176.106 176.300 0.002 0.000 1.096 199 D CA 0.122 54.125 54.000 0.005 0.000 0.844 199 D CB 0.453 41.254 40.800 0.001 0.000 0.925 199 D HN 0.025 nan 8.370 nan 0.000 0.513 200 A N 0.664 123.488 122.820 0.006 0.000 2.538 200 A HA 0.420 4.740 4.320 0.000 0.000 0.293 200 A C -2.335 175.258 177.584 0.015 0.000 1.065 200 A CA -0.837 51.202 52.037 0.003 0.000 0.936 200 A CB 1.167 20.162 19.000 -0.009 0.000 1.481 200 A HN -0.186 nan 8.150 nan 0.000 0.394 201 P HA -0.057 nan 4.420 nan 0.000 0.220 201 P C 1.713 179.032 177.300 0.031 0.000 1.152 201 P CA 0.822 63.936 63.100 0.023 0.000 0.812 201 P CB 0.114 31.824 31.700 0.018 0.000 0.792 202 M N -1.368 118.246 119.600 0.023 0.000 2.175 202 M HA -0.075 4.405 4.480 0.000 0.000 0.264 202 M C 2.072 178.409 176.300 0.061 0.000 1.063 202 M CA 1.455 56.774 55.300 0.032 0.000 1.119 202 M CB -0.829 31.775 32.600 0.008 0.000 1.377 202 M HN -0.015 nan 8.290 nan 0.000 0.415 203 L N 0.257 121.504 121.223 0.039 0.000 2.291 203 L HA -0.200 4.140 4.340 0.000 0.000 0.214 203 L C 2.432 179.393 176.870 0.152 0.000 1.120 203 L CA 1.146 56.028 54.840 0.070 0.000 0.799 203 L CB -0.215 41.841 42.059 -0.004 0.000 0.925 203 L HN 0.234 nan 8.230 nan 0.000 0.446 204 Q N -0.168 119.690 119.800 0.096 0.000 1.975 204 Q HA -0.263 4.077 4.340 0.000 0.000 0.205 204 Q C 2.413 178.468 176.000 0.091 0.000 0.990 204 Q CA 2.675 58.528 55.803 0.084 0.000 0.845 204 Q CB -0.726 28.045 28.738 0.055 0.000 0.913 204 Q HN 0.470 nan 8.270 nan 0.000 0.420 205 S N -1.153 114.597 115.700 0.083 0.000 2.419 205 S HA -0.178 4.292 4.470 0.000 0.000 0.233 205 S C 1.767 176.411 174.600 0.074 0.000 1.016 205 S CA 1.101 59.340 58.200 0.064 0.000 0.974 205 S CB -0.665 62.568 63.200 0.054 0.000 0.786 205 S HN 0.603 nan 8.310 nan 0.000 0.492 206 Y N 2.156 122.459 120.300 0.005 0.000 2.070 206 Y HA -0.167 4.383 4.550 0.000 0.000 0.280 206 Y C 1.809 177.713 175.900 0.007 0.000 1.148 206 Y CA 2.114 60.215 58.100 0.002 0.000 1.125 206 Y CB -0.564 37.896 38.460 -0.001 0.000 0.975 206 Y HN 0.301 nan 8.280 nan 0.000 0.492 207 I N 0.575 121.144 120.570 -0.002 0.000 2.264 207 I HA -0.358 3.812 4.170 0.000 0.000 0.248 207 I C 1.820 177.867 176.117 -0.117 0.000 1.111 207 I CA 1.692 62.938 61.300 -0.091 0.000 1.382 207 I CB -0.687 37.361 38.000 0.080 0.000 1.060 207 I HN 0.299 nan 8.210 nan 0.000 0.418 208 N N 1.231 119.899 118.700 -0.054 0.000 2.094 208 N HA -0.180 4.560 4.740 0.000 0.000 0.191 208 N C 1.550 177.019 175.510 -0.069 0.000 1.023 208 N CA 1.354 54.381 53.050 -0.037 0.000 0.857 208 N CB -0.374 38.108 38.487 -0.009 0.000 1.013 208 N HN 0.378 nan 8.380 nan 0.000 0.426 209 N N 0.052 118.679 118.700 -0.122 0.000 2.250 209 N HA -0.068 4.672 4.740 0.000 0.000 0.181 209 N C 1.657 177.076 175.510 -0.153 0.000 1.017 209 N CA 0.481 53.456 53.050 -0.125 0.000 0.866 209 N CB -0.118 38.286 38.487 -0.139 0.000 0.985 209 N HN 0.142 nan 8.380 nan 0.000 0.429 210 R N 1.431 121.759 120.500 -0.286 0.000 2.148 210 R HA 0.109 4.449 4.340 0.000 0.000 0.227 210 R C 1.927 178.187 176.300 -0.067 0.000 1.103 210 R CA 0.811 56.768 56.100 -0.238 0.000 0.983 210 R CB -0.414 29.641 30.300 -0.408 0.000 0.874 210 R HN 0.228 nan 8.270 nan 0.000 0.451 211 L N -0.924 120.261 121.223 -0.063 0.000 2.249 211 L HA 0.007 4.347 4.340 0.000 0.000 0.207 211 L C 2.028 178.893 176.870 -0.007 0.000 1.090 211 L CA 0.359 55.185 54.840 -0.023 0.000 0.802 211 L CB -0.391 41.659 42.059 -0.015 0.000 0.947 211 L HN 0.157 nan 8.230 nan 0.000 0.453 212 M N -0.659 118.940 119.600 -0.002 0.000 2.149 212 M HA -0.253 4.227 4.480 0.000 0.000 0.261 212 M C 2.354 178.671 176.300 0.027 0.000 1.064 212 M CA 1.918 57.222 55.300 0.008 0.000 1.102 212 M CB -1.001 31.604 32.600 0.008 0.000 1.369 212 M HN 0.218 nan 8.290 nan 0.000 0.408 213 Y N 0.715 120.969 120.300 -0.076 0.000 2.184 213 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 213 Y C 2.330 178.185 175.900 -0.074 0.000 1.129 213 Y CA 1.708 59.763 58.100 -0.075 0.000 1.144 213 Y CB -0.813 37.597 38.460 -0.084 0.000 0.995 213 Y HN 0.225 nan 8.280 nan 0.000 0.513 214 G N 0.578 109.333 108.800 -0.076 0.000 2.462 214 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 214 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 214 G C 1.707 176.497 174.900 -0.184 0.000 1.121 214 G CA 1.044 46.048 45.100 -0.160 0.000 0.758 214 G HN 0.519 nan 8.290 nan 0.000 0.559 215 L N 0.355 121.503 121.223 -0.125 0.000 2.023 215 L HA 0.194 4.534 4.340 0.000 0.000 0.205 215 L C 3.163 179.951 176.870 -0.136 0.000 1.073 215 L CA 1.572 56.355 54.840 -0.094 0.000 0.745 215 L CB -0.343 41.691 42.059 -0.042 0.000 0.900 215 L HN 0.226 nan 8.230 nan 0.000 0.435 216 A N 0.222 122.941 122.820 -0.169 0.000 1.948 216 A HA -0.233 4.087 4.320 0.000 0.000 0.220 216 A C 2.190 179.635 177.584 -0.231 0.000 1.177 216 A CA 2.062 53.989 52.037 -0.183 0.000 0.636 216 A CB -1.014 17.877 19.000 -0.181 0.000 0.815 216 A HN 0.555 nan 8.150 nan 0.000 0.449 217 L N -1.158 119.865 121.223 -0.334 0.000 2.141 217 L HA -0.161 4.179 4.340 0.000 0.000 0.209 217 L C 2.390 179.140 176.870 -0.201 0.000 1.094 217 L CA 1.184 55.841 54.840 -0.306 0.000 0.763 217 L CB -0.383 41.445 42.059 -0.385 0.000 0.908 217 L HN 0.259 nan 8.230 nan 0.000 0.437 218 K N -0.108 120.186 120.400 -0.177 0.000 2.137 218 K HA -0.102 4.218 4.320 0.000 0.000 0.202 218 K C 1.841 178.386 176.600 -0.091 0.000 1.052 218 K CA 0.706 56.916 56.287 -0.128 0.000 0.961 218 K CB -0.116 32.313 32.500 -0.117 0.000 0.741 218 K HN 0.318 nan 8.250 nan 0.000 0.452 219 E N 1.612 121.756 120.200 -0.092 0.000 2.110 219 E HA -0.209 4.141 4.350 0.000 0.000 0.193 219 E C 1.678 178.231 176.600 -0.079 0.000 0.988 219 E CA 1.098 57.456 56.400 -0.070 0.000 0.804 219 E CB 0.137 29.794 29.700 -0.071 0.000 0.745 219 E HN 0.296 nan 8.360 nan 0.000 0.458 220 E N -0.780 119.356 120.200 -0.106 0.000 2.153 220 E HA -0.127 4.223 4.350 0.000 0.000 0.194 220 E C 1.849 178.395 176.600 -0.090 0.000 0.988 220 E CA 0.955 57.288 56.400 -0.111 0.000 0.811 220 E CB -0.152 29.466 29.700 -0.136 0.000 0.746 220 E HN 0.407 nan 8.360 nan 0.000 0.466 221 G N 0.047 108.798 108.800 -0.081 0.000 2.403 221 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 221 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 221 G C 1.463 176.341 174.900 -0.037 0.000 1.154 221 G CA 0.143 45.206 45.100 -0.061 0.000 0.784 221 G HN 0.123 nan 8.290 nan 0.000 0.538 222 Q N 0.002 119.783 119.800 -0.032 0.000 2.230 222 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 222 Q C 2.669 178.669 176.000 0.000 0.000 0.963 222 Q CA 0.554 56.351 55.803 -0.010 0.000 0.866 222 Q CB -0.144 28.591 28.738 -0.005 0.000 0.931 222 Q HN 0.496 nan 8.270 nan 0.000 0.452 223 L N -0.467 120.744 121.223 -0.020 0.000 2.068 223 L HA -0.126 4.214 4.340 0.000 0.000 0.204 223 L C 2.151 179.015 176.870 -0.009 0.000 1.076 223 L CA 0.422 55.251 54.840 -0.018 0.000 0.753 223 L CB -0.477 41.542 42.059 -0.066 0.000 0.910 223 L HN 0.173 nan 8.230 nan 0.000 0.439 224 L N 0.046 121.250 121.223 -0.033 0.000 1.932 224 L HA -0.051 4.289 4.340 0.000 0.000 0.213 224 L C 1.665 178.539 176.870 0.007 0.000 1.108 224 L CA 1.732 56.559 54.840 -0.022 0.000 0.778 224 L CB -0.722 41.309 42.059 -0.047 0.000 0.891 224 L HN 0.158 nan 8.230 nan 0.000 0.436 225 N N 0.726 119.423 118.700 -0.005 0.000 2.471 225 N HA 0.035 4.775 4.740 0.000 0.000 0.205 225 N C 0.084 175.599 175.510 0.009 0.000 1.251 225 N CA 0.619 53.670 53.050 0.002 0.000 0.843 225 N CB -0.535 37.947 38.487 -0.009 0.000 1.044 225 N HN 0.502 nan 8.380 nan 0.000 0.461 226 G N 0.688 109.499 108.800 0.018 0.000 2.202 226 G HA2 -0.139 3.821 3.960 0.000 0.000 0.251 226 G HA3 -0.139 3.821 3.960 0.000 0.000 0.251 226 G C 0.916 175.830 174.900 0.022 0.000 1.219 226 G CA -0.262 44.851 45.100 0.022 0.000 0.943 226 G HN 0.151 nan 8.290 nan 0.000 0.465 227 D N 2.587 122.997 120.400 0.015 0.000 2.097 227 D HA -0.088 4.552 4.640 0.000 0.000 0.195 227 D C 2.211 178.518 176.300 0.011 0.000 0.989 227 D CA 1.863 55.871 54.000 0.013 0.000 0.827 227 D CB -0.247 40.560 40.800 0.012 0.000 0.966 227 D HN 0.886 nan 8.370 nan 0.000 0.456 228 G N 0.048 108.855 108.800 0.012 0.000 2.147 228 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 228 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 228 G C 0.743 175.647 174.900 0.006 0.000 1.005 228 G CA 1.384 46.487 45.100 0.006 0.000 0.713 228 G HN 0.555 nan 8.290 nan 0.000 0.515 229 T N -1.427 113.132 114.554 0.009 0.000 3.412 229 T HA 0.504 4.854 4.350 0.000 0.000 0.193 229 T C 2.379 177.085 174.700 0.011 0.000 0.810 229 T CA 1.833 63.938 62.100 0.009 0.000 1.910 229 T CB -0.472 68.401 68.868 0.009 0.000 1.974 229 T HN 0.900 nan 8.240 nan 0.000 0.443 230 G N 0.441 109.249 108.800 0.012 0.000 2.752 230 G HA2 -0.028 3.932 3.960 0.000 0.000 0.209 230 G HA3 -0.028 3.932 3.960 0.000 0.000 0.209 230 G C 0.752 175.661 174.900 0.016 0.000 1.392 230 G CA 0.771 45.879 45.100 0.013 0.000 0.873 230 G HN 0.635 nan 8.290 nan 0.000 0.586 231 D N 1.078 121.490 120.400 0.019 0.000 2.491 231 D HA 0.154 4.794 4.640 0.000 0.000 0.228 231 D C -0.186 176.128 176.300 0.024 0.000 1.183 231 D CA -0.110 53.904 54.000 0.022 0.000 0.827 231 D CB -0.003 40.812 40.800 0.025 0.000 0.989 231 D HN 0.097 nan 8.370 nan 0.000 0.494 232 N N 0.621 119.333 118.700 0.021 0.000 2.417 232 N HA 0.329 5.069 4.740 0.000 0.000 0.300 232 N C 0.202 175.725 175.510 0.022 0.000 1.102 232 N CA -0.438 52.624 53.050 0.021 0.000 0.886 232 N CB 2.317 40.815 38.487 0.018 0.000 1.203 232 N HN 0.012 nan 8.380 nan 0.000 0.496 233 L N 0.611 121.849 121.223 0.026 0.000 2.439 233 L HA 0.178 4.518 4.340 0.000 0.000 0.261 233 L C 0.964 177.852 176.870 0.029 0.000 1.153 233 L CA -0.573 54.287 54.840 0.033 0.000 0.808 233 L CB 0.377 42.463 42.059 0.045 0.000 1.126 233 L HN 0.458 nan 8.230 nan 0.000 0.460 234 E N 1.401 121.608 120.200 0.013 0.000 2.168 234 E HA 0.106 4.456 4.350 0.000 0.000 0.254 234 E C 0.241 176.865 176.600 0.040 0.000 1.228 234 E CA 0.019 56.383 56.400 -0.059 0.000 0.956 234 E CB 0.191 29.752 29.700 -0.232 0.000 1.031 234 E HN 0.569 nan 8.360 nan 0.000 0.441 235 G N 3.395 112.236 108.800 0.068 0.000 2.636 235 G HA2 0.074 4.034 3.960 0.000 0.000 0.246 235 G HA3 0.074 4.034 3.960 0.000 0.000 0.246 235 G C 0.777 175.819 174.900 0.238 0.000 1.216 235 G CA -0.498 44.679 45.100 0.128 0.000 0.854 235 G HN 0.619 nan 8.290 nan 0.000 0.572 236 L N 0.551 121.887 121.223 0.188 0.000 2.068 236 L HA -0.040 4.300 4.340 0.000 0.000 0.204 236 L C 2.568 179.514 176.870 0.127 0.000 1.076 236 L CA 0.551 55.496 54.840 0.175 0.000 0.753 236 L CB -0.349 41.772 42.059 0.103 0.000 0.910 236 L HN 0.450 nan 8.230 nan 0.000 0.439 237 N N 0.590 119.338 118.700 0.081 0.000 2.348 237 N HA -0.212 4.528 4.740 0.000 0.000 0.185 237 N C 1.752 177.292 175.510 0.050 0.000 1.019 237 N CA 1.160 54.241 53.050 0.051 0.000 0.880 237 N CB -0.101 38.400 38.487 0.023 0.000 0.965 237 N HN 0.222 nan 8.380 nan 0.000 0.437 238 K N 0.902 121.338 120.400 0.061 0.000 2.076 238 K HA 0.085 4.405 4.320 0.000 0.000 0.204 238 K C 1.644 178.278 176.600 0.057 0.000 1.051 238 K CA 0.704 57.019 56.287 0.046 0.000 0.949 238 K CB -0.079 32.441 32.500 0.035 0.000 0.726 238 K HN -0.107 nan 8.250 nan 0.000 0.443 239 V N 1.105 121.076 119.914 0.096 0.000 3.052 239 V HA 0.244 4.364 4.120 0.000 0.000 0.254 239 V C 0.930 177.090 176.094 0.110 0.000 1.100 239 V CA 0.482 62.852 62.300 0.118 0.000 1.112 239 V CB -0.535 31.427 31.823 0.231 0.000 0.738 239 V HN 0.374 nan 8.190 nan 0.000 0.469 240 A N 0.680 123.562 122.820 0.103 0.000 2.498 240 A HA 0.328 4.648 4.320 0.000 0.000 0.239 240 A C 0.653 178.274 177.584 0.061 0.000 1.068 240 A CA 0.315 52.400 52.037 0.079 0.000 0.766 240 A CB -0.194 18.854 19.000 0.081 0.000 1.003 240 A HN 0.359 nan 8.150 nan 0.000 0.497 241 T N 2.214 116.801 114.554 0.056 0.000 2.869 241 T HA 0.481 4.831 4.350 0.000 0.000 0.295 241 T C 0.831 175.572 174.700 0.070 0.000 0.987 241 T CA 0.392 62.522 62.100 0.050 0.000 1.109 241 T CB 0.983 69.874 68.868 0.039 0.000 0.932 241 T HN 1.086 nan 8.240 nan 0.000 0.518 242 A N 2.683 125.540 122.820 0.062 0.000 2.429 242 A HA 0.318 4.638 4.320 0.000 0.000 0.242 242 A C -0.155 177.514 177.584 0.141 0.000 1.088 242 A CA -0.328 51.760 52.037 0.086 0.000 0.784 242 A CB -0.173 18.863 19.000 0.059 0.000 1.038 242 A HN 0.808 nan 8.150 nan 0.000 0.501 243 Y N 0.193 120.532 120.300 0.064 0.000 2.336 243 Y HA 0.320 4.870 4.550 0.000 0.000 0.331 243 Y C 0.081 176.037 175.900 0.094 0.000 1.211 243 Y CA -0.327 57.847 58.100 0.125 0.000 1.346 243 Y CB 0.680 39.268 38.460 0.214 0.000 1.271 243 Y HN 0.685 nan 8.280 nan 0.000 0.538 244 D N 3.251 123.198 120.400 -0.754 0.000 2.441 244 D HA 0.164 4.804 4.640 0.000 0.000 0.221 244 D C 0.614 176.423 176.300 -0.818 0.000 1.156 244 D CA 0.138 53.787 54.000 -0.586 0.000 0.896 244 D CB 0.776 41.364 40.800 -0.354 0.000 1.028 244 D HN 0.728 nan 8.370 nan 0.000 0.509 245 T N 0.540 114.859 114.554 -0.392 0.000 2.897 245 T HA -0.173 4.177 4.350 0.000 0.000 0.271 245 T C 1.811 176.437 174.700 -0.125 0.000 1.084 245 T CA 1.330 63.345 62.100 -0.140 0.000 1.123 245 T CB -0.137 68.737 68.868 0.011 0.000 0.865 245 T HN 0.479 nan 8.240 nan 0.000 0.496 246 S N 0.981 116.588 115.700 -0.156 0.000 2.660 246 S HA 0.141 4.611 4.470 0.000 0.000 0.228 246 S C 1.406 175.922 174.600 -0.141 0.000 0.966 246 S CA 0.245 58.377 58.200 -0.113 0.000 0.940 246 S CB -0.667 62.479 63.200 -0.090 0.000 0.773 246 S HN 0.486 nan 8.310 nan 0.000 0.535 247 L N 0.539 121.638 121.223 -0.207 0.000 2.693 247 L HA 0.313 4.653 4.340 0.000 0.000 0.235 247 L C -0.009 176.604 176.870 -0.429 0.000 1.127 247 L CA -0.298 54.370 54.840 -0.288 0.000 0.914 247 L CB -0.221 41.677 42.059 -0.268 0.000 1.193 247 L HN 0.206 nan 8.230 nan 0.000 0.502 248 N N 1.794 120.388 118.700 -0.177 0.000 2.444 248 N HA 0.396 5.136 4.740 0.000 0.000 0.271 248 N C -0.201 175.281 175.510 -0.047 0.000 1.069 248 N CA 0.041 53.051 53.050 -0.066 0.000 0.965 248 N CB 2.059 40.591 38.487 0.076 0.000 1.092 248 N HN -0.004 nan 8.380 nan 0.000 0.476 249 A N 1.790 124.614 122.820 0.006 0.000 2.276 249 A HA 0.356 4.676 4.320 0.000 0.000 0.316 249 A C 0.224 177.829 177.584 0.036 0.000 1.229 249 A CA -0.626 51.422 52.037 0.018 0.000 0.851 249 A CB 0.221 19.246 19.000 0.041 0.000 1.165 249 A HN 0.512 nan 8.150 nan 0.000 0.513 250 T N 2.134 116.700 114.554 0.019 0.000 2.759 250 T HA 0.430 4.780 4.350 0.000 0.000 0.273 250 T C 1.266 175.979 174.700 0.021 0.000 0.938 250 T CA 1.372 63.483 62.100 0.018 0.000 1.197 250 T CB -0.036 68.838 68.868 0.009 0.000 0.887 250 T HN 1.780 nan 8.240 nan 0.000 0.540 251 G N 3.303 112.118 108.800 0.026 0.000 2.273 251 G HA2 -0.123 3.837 3.960 0.000 0.000 0.162 251 G HA3 -0.123 3.837 3.960 0.000 0.000 0.162 251 G C -0.166 174.754 174.900 0.034 0.000 1.006 251 G CA -0.222 44.893 45.100 0.025 0.000 0.704 251 G HN 0.757 nan 8.290 nan 0.000 0.487 252 D N 0.799 121.228 120.400 0.049 0.000 2.506 252 D HA 0.678 5.318 4.640 0.000 0.000 0.272 252 D C 1.032 177.360 176.300 0.046 0.000 1.214 252 D CA 0.308 54.344 54.000 0.060 0.000 1.067 252 D CB 0.210 41.072 40.800 0.104 0.000 1.117 252 D HN 0.419 nan 8.370 nan 0.000 0.578 253 T N -3.683 110.902 114.554 0.052 0.000 2.892 253 T HA 0.396 4.746 4.350 0.000 0.000 0.280 253 T C 1.059 175.783 174.700 0.040 0.000 1.004 253 T CA -0.784 61.343 62.100 0.045 0.000 0.950 253 T CB 0.987 69.891 68.868 0.060 0.000 1.309 253 T HN 0.337 nan 8.240 nan 0.000 0.592 254 R N -0.289 120.250 120.500 0.064 0.000 2.115 254 R HA 0.129 4.469 4.340 0.000 0.000 0.226 254 R C 2.657 179.063 176.300 0.178 0.000 1.100 254 R CA 1.121 57.287 56.100 0.111 0.000 0.980 254 R CB -0.703 29.806 30.300 0.348 0.000 0.875 254 R HN 0.750 nan 8.270 nan 0.000 0.445 255 A N 1.090 124.007 122.820 0.162 0.000 1.970 255 A HA -0.126 4.194 4.320 0.000 0.000 0.216 255 A C 1.313 179.015 177.584 0.195 0.000 1.170 255 A CA 1.434 53.593 52.037 0.203 0.000 0.645 255 A CB -0.218 18.917 19.000 0.224 0.000 0.816 255 A HN 0.141 nan 8.150 nan 0.000 0.447 256 D N 0.334 120.795 120.400 0.101 0.000 2.149 256 D HA -0.163 4.477 4.640 0.000 0.000 0.198 256 D C 1.678 177.790 176.300 -0.312 0.000 0.990 256 D CA 1.399 55.347 54.000 -0.087 0.000 0.839 256 D CB -0.305 40.471 40.800 -0.041 0.000 0.948 256 D HN 0.549 nan 8.370 nan 0.000 0.460 257 I N 0.404 120.930 120.570 -0.073 0.000 2.264 257 I HA -0.250 3.920 4.170 0.000 0.000 0.248 257 I C 2.140 178.151 176.117 -0.176 0.000 1.111 257 I CA 0.852 62.143 61.300 -0.015 0.000 1.382 257 I CB -0.337 37.576 38.000 -0.145 0.000 1.060 257 I HN 0.068 nan 8.210 nan 0.000 0.418 258 I N 0.984 121.447 120.570 -0.179 0.000 2.226 258 I HA -0.266 3.904 4.170 0.000 0.000 0.245 258 I C 2.863 178.959 176.117 -0.035 0.000 1.100 258 I CA 1.326 62.542 61.300 -0.139 0.000 1.374 258 I CB -0.576 37.462 38.000 0.063 0.000 1.057 258 I HN 0.181 nan 8.210 nan 0.000 0.413 259 A N 0.378 123.124 122.820 -0.124 0.000 1.933 259 A HA -0.231 4.089 4.320 0.000 0.000 0.218 259 A C 2.171 179.641 177.584 -0.190 0.000 1.175 259 A CA 1.553 53.343 52.037 -0.412 0.000 0.628 259 A CB -0.877 17.635 19.000 -0.813 0.000 0.814 259 A HN 0.416 nan 8.150 nan 0.000 0.444 260 H N -0.167 118.916 119.070 0.020 0.000 2.353 260 H HA -0.048 4.508 4.556 0.000 0.000 0.300 260 H C 2.519 178.017 175.328 0.284 0.000 1.090 260 H CA 1.372 57.519 56.048 0.164 0.000 1.327 260 H CB -0.733 29.193 29.762 0.274 0.000 1.383 260 H HN 0.525 nan 8.280 nan 0.000 0.508 261 A N 1.095 124.151 122.820 0.393 0.000 1.930 261 A HA -0.090 4.230 4.320 0.000 0.000 0.217 261 A C 2.633 180.351 177.584 0.223 0.000 1.175 261 A CA 1.104 53.363 52.037 0.369 0.000 0.627 261 A CB -0.781 18.387 19.000 0.280 0.000 0.815 261 A HN 0.322 nan 8.150 nan 0.000 0.443 262 I N -1.723 118.937 120.570 0.150 0.000 2.335 262 I HA -0.264 3.906 4.170 0.000 0.000 0.251 262 I C 2.431 178.625 176.117 0.129 0.000 1.129 262 I CA 1.568 62.930 61.300 0.104 0.000 1.402 262 I CB -0.410 37.613 38.000 0.038 0.000 1.069 262 I HN 0.543 nan 8.210 nan 0.000 0.424 263 Y N 1.940 122.263 120.300 0.038 0.000 2.220 263 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 263 Y C 2.511 178.443 175.900 0.054 0.000 1.129 263 Y CA 1.390 59.511 58.100 0.035 0.000 1.161 263 Y CB -0.483 38.001 38.460 0.041 0.000 0.997 263 Y HN 0.155 nan 8.280 nan 0.000 0.522 264 Q N -0.566 119.181 119.800 -0.088 0.000 2.368 264 Q HA -0.149 4.191 4.340 0.000 0.000 0.210 264 Q C 2.177 178.104 176.000 -0.120 0.000 0.982 264 Q CA 1.464 57.167 55.803 -0.166 0.000 0.884 264 Q CB -0.136 28.612 28.738 0.016 0.000 0.933 264 Q HN 0.418 nan 8.270 nan 0.000 0.460 265 V N 0.082 119.963 119.914 -0.055 0.000 2.427 265 V HA -0.223 3.897 4.120 0.000 0.000 0.248 265 V C 2.062 178.147 176.094 -0.015 0.000 1.051 265 V CA 2.076 64.362 62.300 -0.022 0.000 1.048 265 V CB -0.744 31.078 31.823 -0.001 0.000 0.666 265 V HN 0.393 nan 8.190 nan 0.000 0.456 266 T N -0.240 114.271 114.554 -0.071 0.000 2.915 266 T HA -0.146 4.204 4.350 0.000 0.000 0.269 266 T C 1.283 175.930 174.700 -0.088 0.000 1.071 266 T CA 0.916 62.981 62.100 -0.057 0.000 1.132 266 T CB -0.290 68.547 68.868 -0.051 0.000 0.878 266 T HN 0.583 nan 8.240 nan 0.000 0.479 267 E N 1.690 121.782 120.200 -0.181 0.000 2.352 267 E HA 0.055 4.405 4.350 0.000 0.000 0.197 267 E C 1.007 177.600 176.600 -0.013 0.000 1.224 267 E CA 0.106 56.429 56.400 -0.129 0.000 1.118 267 E CB -0.185 29.389 29.700 -0.211 0.000 1.198 267 E HN 0.571 nan 8.360 nan 0.000 0.454 268 S N -1.292 114.433 115.700 0.042 0.000 2.904 268 S HA 0.071 4.541 4.470 0.000 0.000 0.260 268 S C 0.148 174.848 174.600 0.167 0.000 1.000 268 S CA -0.582 57.697 58.200 0.131 0.000 1.274 268 S CB 0.158 63.455 63.200 0.161 0.000 1.196 268 S HN 0.265 nan 8.310 nan 0.000 0.678 269 E N 0.112 120.338 120.200 0.043 0.000 2.416 269 E HA -0.165 4.185 4.350 0.000 0.000 0.249 269 E C -1.136 175.285 176.600 -0.299 0.000 1.124 269 E CA 0.645 56.982 56.400 -0.106 0.000 0.732 269 E CB -1.692 27.912 29.700 -0.161 0.000 1.286 269 E HN 0.689 nan 8.360 nan 0.000 0.394 270 F N -0.763 119.175 119.950 -0.020 0.000 2.626 270 F HA 0.395 4.922 4.527 0.000 0.000 0.311 270 F C 0.371 176.155 175.800 -0.026 0.000 1.088 270 F CA -0.760 57.227 58.000 -0.022 0.000 0.949 270 F CB 2.048 41.028 39.000 -0.034 0.000 1.322 270 F HN -0.120 nan 8.300 nan 0.000 0.461 271 S N 1.452 117.284 115.700 0.220 0.000 2.508 271 S HA 0.763 5.233 4.470 0.000 0.000 0.284 271 S C -0.246 174.404 174.600 0.083 0.000 1.192 271 S CA -0.555 57.715 58.200 0.116 0.000 1.070 271 S CB 0.794 64.048 63.200 0.091 0.000 1.004 271 S HN 0.803 nan 8.310 nan 0.000 0.493 272 A N 3.385 126.235 122.820 0.050 0.000 2.466 272 A HA 0.449 4.769 4.320 0.000 0.000 0.238 272 A C 1.136 178.739 177.584 0.032 0.000 1.074 272 A CA 0.188 52.234 52.037 0.014 0.000 0.774 272 A CB 0.257 19.284 19.000 0.045 0.000 1.015 272 A HN 0.927 nan 8.150 nan 0.000 0.498 273 S N 0.083 115.795 115.700 0.021 0.000 3.148 273 S HA 0.528 4.998 4.470 0.000 0.000 0.246 273 S C 0.712 175.438 174.600 0.210 0.000 1.041 273 S CA 0.908 59.181 58.200 0.122 0.000 0.813 273 S CB 0.035 63.337 63.200 0.170 0.000 0.813 273 S HN 1.706 nan 8.310 nan 0.000 0.546 274 G N 0.357 109.365 108.800 0.347 0.000 2.645 274 G HA2 0.630 4.590 3.960 0.000 0.000 0.292 274 G HA3 0.630 4.590 3.960 0.000 0.000 0.292 274 G C -1.933 173.174 174.900 0.346 0.000 1.415 274 G CA -0.713 44.566 45.100 0.299 0.000 0.785 274 G HN 0.345 nan 8.290 nan 0.000 0.483 275 I N 0.022 120.705 120.570 0.187 0.000 2.545 275 I HA 0.500 4.670 4.170 0.000 0.000 0.292 275 I C -0.702 175.446 176.117 0.051 0.000 1.040 275 I CA -1.143 60.257 61.300 0.167 0.000 1.068 275 I CB 2.403 40.497 38.000 0.157 0.000 1.251 275 I HN 0.129 nan 8.210 nan 0.000 0.424 276 V N 6.976 126.936 119.914 0.076 0.000 2.409 276 V HA 0.561 4.681 4.120 0.000 0.000 0.291 276 V C -0.106 176.016 176.094 0.047 0.000 1.020 276 V CA -0.363 61.932 62.300 -0.007 0.000 0.848 276 V CB 1.567 33.363 31.823 -0.045 0.000 0.990 276 V HN 0.503 nan 8.190 nan 0.000 0.430 277 L N 2.953 124.174 121.223 -0.003 0.000 2.322 277 L HA 0.627 4.967 4.340 0.000 0.000 0.252 277 L C -0.158 176.716 176.870 0.007 0.000 1.055 277 L CA -0.807 54.058 54.840 0.042 0.000 0.849 277 L CB 2.065 44.182 42.059 0.097 0.000 1.446 277 L HN 0.536 nan 8.230 nan 0.000 0.416 278 N N 0.782 119.496 118.700 0.023 0.000 2.472 278 N HA 0.189 4.929 4.740 0.000 0.000 0.277 278 N C -2.139 173.406 175.510 0.057 0.000 1.081 278 N CA -1.438 51.619 53.050 0.012 0.000 0.973 278 N CB 2.229 40.715 38.487 -0.002 0.000 1.105 278 N HN 0.247 nan 8.380 nan 0.000 0.470 279 P HA -0.185 nan 4.420 nan 0.000 0.215 279 P C 1.191 178.579 177.300 0.147 0.000 1.163 279 P CA 1.600 64.767 63.100 0.111 0.000 0.894 279 P CB 0.188 31.912 31.700 0.039 0.000 0.791 280 R N 0.146 120.682 120.500 0.059 0.000 2.091 280 R HA -0.146 4.194 4.340 0.000 0.000 0.238 280 R C 1.933 178.267 176.300 0.057 0.000 1.136 280 R CA 1.988 58.113 56.100 0.042 0.000 0.959 280 R CB -1.504 28.798 30.300 0.004 0.000 0.856 280 R HN 0.158 nan 8.270 nan 0.000 0.437 281 D N -0.563 119.845 120.400 0.013 0.000 2.078 281 D HA -0.230 4.410 4.640 0.000 0.000 0.193 281 D C 1.673 177.944 176.300 -0.048 0.000 0.990 281 D CA 1.460 55.405 54.000 -0.092 0.000 0.827 281 D CB -0.610 40.074 40.800 -0.195 0.000 0.975 281 D HN 0.431 nan 8.370 nan 0.000 0.451 282 W N 1.965 123.193 121.300 -0.121 0.000 2.331 282 W HA -0.266 4.394 4.660 0.000 0.000 0.291 282 W C 2.034 178.497 176.519 -0.093 0.000 1.214 282 W CA 1.479 58.757 57.345 -0.111 0.000 1.228 282 W CB -0.536 28.881 29.460 -0.072 0.000 1.135 282 W HN 0.149 nan 8.180 nan 0.000 0.537 283 H N 1.165 120.117 119.070 -0.197 0.000 2.293 283 H HA -0.159 4.397 4.556 0.000 0.000 0.300 283 H C 2.107 177.240 175.328 -0.326 0.000 1.082 283 H CA 2.742 58.617 56.048 -0.288 0.000 1.308 283 H CB -0.678 29.028 29.762 -0.094 0.000 1.375 283 H HN -0.002 nan 8.280 nan 0.000 0.495 284 N N 0.228 118.806 118.700 -0.204 0.000 2.205 284 N HA -0.130 4.610 4.740 0.000 0.000 0.186 284 N C 2.062 177.394 175.510 -0.295 0.000 1.015 284 N CA 1.445 54.362 53.050 -0.221 0.000 0.862 284 N CB -0.044 38.394 38.487 -0.082 0.000 0.986 284 N HN 0.479 nan 8.380 nan 0.000 0.429 285 I N 1.089 121.443 120.570 -0.361 0.000 2.202 285 I HA -0.169 4.001 4.170 0.000 0.000 0.242 285 I C 2.393 178.148 176.117 -0.603 0.000 1.091 285 I CA 0.813 61.881 61.300 -0.387 0.000 1.368 285 I CB -0.332 37.448 38.000 -0.367 0.000 1.058 285 I HN 0.026 nan 8.210 nan 0.000 0.410 286 A N 0.763 123.024 122.820 -0.931 0.000 1.972 286 A HA -0.048 4.272 4.320 0.000 0.000 0.219 286 A C 1.649 178.927 177.584 -0.510 0.000 1.169 286 A CA 1.016 52.462 52.037 -0.984 0.000 0.635 286 A CB -0.653 17.735 19.000 -1.021 0.000 0.810 286 A HN 0.389 nan 8.150 nan 0.000 0.446 287 L N 1.139 122.066 121.223 -0.495 0.000 2.598 287 L HA 0.347 4.687 4.340 0.000 0.000 0.241 287 L C -0.911 175.722 176.870 -0.395 0.000 1.244 287 L CA -0.199 54.395 54.840 -0.410 0.000 1.198 287 L CB -0.125 41.686 42.059 -0.413 0.000 1.448 287 L HN 0.253 nan 8.230 nan 0.000 0.406 288 L N 1.360 122.350 121.223 -0.388 0.000 2.342 288 L HA 0.594 4.934 4.340 0.000 0.000 0.271 288 L C -0.304 176.345 176.870 -0.368 0.000 1.008 288 L CA -0.683 53.984 54.840 -0.289 0.000 0.818 288 L CB 2.259 44.232 42.059 -0.143 0.000 1.296 288 L HN 0.334 nan 8.230 nan 0.000 0.427 289 K N 0.282 120.529 120.400 -0.255 0.000 2.466 289 K HA 0.459 4.779 4.320 0.000 0.000 0.260 289 K C -1.469 175.080 176.600 -0.086 0.000 1.011 289 K CA -0.972 55.197 56.287 -0.196 0.000 0.871 289 K CB 2.070 34.447 32.500 -0.203 0.000 1.404 289 K HN 0.606 nan 8.250 nan 0.000 0.450 290 D N -1.045 119.330 120.400 -0.042 0.000 2.539 290 D HA 0.141 4.781 4.640 0.000 0.000 0.276 290 D C 0.453 176.745 176.300 -0.014 0.000 1.206 290 D CA -0.615 53.374 54.000 -0.017 0.000 1.081 290 D CB 0.351 41.151 40.800 0.001 0.000 1.142 290 D HN 0.273 nan 8.370 nan 0.000 0.595 291 N N -0.431 118.267 118.700 -0.004 0.000 2.453 291 N HA -0.100 4.640 4.740 0.000 0.000 0.183 291 N C 0.863 176.373 175.510 0.001 0.000 1.041 291 N CA 0.701 53.749 53.050 -0.002 0.000 0.900 291 N CB 0.089 38.576 38.487 0.001 0.000 0.961 291 N HN 0.424 nan 8.380 nan 0.000 0.443 292 E N -0.835 119.368 120.200 0.005 0.000 2.162 292 E HA 0.128 4.478 4.350 0.000 0.000 0.193 292 E C 1.463 178.072 176.600 0.015 0.000 0.953 292 E CA 0.790 57.197 56.400 0.010 0.000 0.849 292 E CB 0.347 30.055 29.700 0.014 0.000 0.810 292 E HN 0.405 nan 8.360 nan 0.000 0.470 293 G N 0.220 109.030 108.800 0.017 0.000 3.302 293 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 293 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 293 G C 0.475 175.414 174.900 0.065 0.000 1.008 293 G CA -0.539 44.580 45.100 0.030 0.000 0.852 293 G HN -0.041 nan 8.290 nan 0.000 0.485 294 R N 0.336 120.879 120.500 0.070 0.000 2.698 294 R HA 0.212 4.552 4.340 0.000 0.000 0.266 294 R C -0.475 175.913 176.300 0.146 0.000 1.026 294 R CA -0.263 55.908 56.100 0.118 0.000 1.102 294 R CB -0.185 30.161 30.300 0.076 0.000 0.978 294 R HN 0.216 nan 8.270 nan 0.000 0.436 295 Y N 3.598 123.903 120.300 0.008 0.000 2.544 295 Y HA -0.080 4.470 4.550 0.000 0.000 0.330 295 Y C 1.741 177.653 175.900 0.019 0.000 1.136 295 Y CA 0.065 58.175 58.100 0.017 0.000 1.417 295 Y CB 0.419 38.899 38.460 0.033 0.000 1.229 295 Y HN 0.433 nan 8.280 nan 0.000 0.532 296 I N 2.747 123.337 120.570 0.033 0.000 2.133 296 I HA -0.312 3.858 4.170 0.000 0.000 0.238 296 I C 2.098 178.257 176.117 0.070 0.000 1.074 296 I CA 1.433 62.755 61.300 0.036 0.000 1.342 296 I CB -1.004 36.998 38.000 0.003 0.000 1.053 296 I HN 0.621 nan 8.210 nan 0.000 0.404 297 F N 0.851 120.769 119.950 -0.052 0.000 2.060 297 F HA 0.190 4.717 4.527 0.000 0.000 0.295 297 F C 1.286 177.067 175.800 -0.032 0.000 1.120 297 F CA 1.461 59.409 58.000 -0.086 0.000 1.205 297 F CB -0.201 38.743 39.000 -0.092 0.000 0.986 297 F HN 0.176 nan 8.300 nan 0.000 0.470 298 G N -1.509 107.475 108.800 0.306 0.000 2.368 298 G HA2 0.377 4.337 3.960 0.000 0.000 0.303 298 G HA3 0.377 4.337 3.960 0.000 0.000 0.303 298 G C -0.616 174.417 174.900 0.222 0.000 1.590 298 G CA -0.605 44.595 45.100 0.167 0.000 0.938 298 G HN 0.462 nan 8.290 nan 0.000 0.675 299 G N 0.176 108.995 108.800 0.032 0.000 2.614 299 G HA2 0.469 4.429 3.960 0.000 0.000 0.239 299 G HA3 0.469 4.429 3.960 0.000 0.000 0.239 299 G C -0.750 174.183 174.900 0.056 0.000 1.240 299 G CA -0.435 44.585 45.100 -0.132 0.000 0.842 299 G HN 0.460 nan 8.290 nan 0.000 0.584 300 P HA -0.094 nan 4.420 nan 0.000 0.222 300 P C 1.892 179.245 177.300 0.088 0.000 1.147 300 P CA 0.514 63.643 63.100 0.049 0.000 0.790 300 P CB 0.249 31.886 31.700 -0.106 0.000 0.780 301 Q N 0.177 119.992 119.800 0.025 0.000 1.935 301 Q HA -0.177 4.163 4.340 0.000 0.000 0.212 301 Q C 1.360 177.393 176.000 0.055 0.000 1.008 301 Q CA 2.096 57.911 55.803 0.020 0.000 0.868 301 Q CB -1.004 27.728 28.738 -0.009 0.000 0.946 301 Q HN 0.176 nan 8.270 nan 0.000 0.418 302 A N -0.175 122.676 122.820 0.053 0.000 3.163 302 A HA 0.270 4.590 4.320 0.000 0.000 0.283 302 A C -0.293 177.326 177.584 0.057 0.000 1.412 302 A CA -0.417 51.644 52.037 0.039 0.000 1.053 302 A CB -0.707 18.289 19.000 -0.006 0.000 1.082 302 A HN 0.233 nan 8.150 nan 0.000 0.639 303 F N 0.557 120.512 119.950 0.007 0.000 2.378 303 F HA 0.493 5.020 4.527 0.000 0.000 0.325 303 F C 1.297 177.121 175.800 0.041 0.000 1.097 303 F CA 0.986 59.008 58.000 0.036 0.000 1.079 303 F CB 1.499 40.520 39.000 0.035 0.000 1.240 303 F HN 0.385 nan 8.300 nan 0.000 0.519 304 T N -1.087 113.613 114.554 0.245 0.000 2.213 304 T HA 0.434 4.784 4.350 0.000 0.000 0.184 304 T C 0.089 175.006 174.700 0.362 0.000 0.716 304 T CA -0.312 61.925 62.100 0.228 0.000 1.296 304 T CB 0.396 69.297 68.868 0.055 0.000 2.422 304 T HN 0.444 nan 8.240 nan 0.000 0.446 305 S N 1.074 116.905 115.700 0.219 0.000 2.496 305 S HA 0.455 4.925 4.470 0.000 0.000 0.260 305 S C -0.177 174.592 174.600 0.281 0.000 1.122 305 S CA -0.774 57.564 58.200 0.230 0.000 1.019 305 S CB -0.212 63.058 63.200 0.118 0.000 1.226 305 S HN 0.592 nan 8.310 nan 0.000 0.502 306 N N 2.427 121.224 118.700 0.161 0.000 2.767 306 N HA 0.415 5.155 4.740 0.000 0.000 0.238 306 N C -0.834 174.703 175.510 0.045 0.000 1.083 306 N CA 0.069 53.173 53.050 0.090 0.000 0.964 306 N CB -0.329 38.066 38.487 -0.154 0.000 1.252 306 N HN 0.452 nan 8.380 nan 0.000 0.512 307 I N -1.915 118.762 120.570 0.179 0.000 2.994 307 I HA 0.631 4.801 4.170 0.000 0.000 0.306 307 I C -0.736 175.539 176.117 0.264 0.000 1.195 307 I CA -1.078 60.309 61.300 0.144 0.000 1.001 307 I CB 2.700 40.748 38.000 0.080 0.000 1.244 307 I HN 0.037 nan 8.210 nan 0.000 0.437 308 M N 4.766 124.478 119.600 0.186 0.000 2.265 308 M HA 0.274 4.754 4.480 0.000 0.000 0.262 308 M C -1.800 174.557 176.300 0.095 0.000 1.026 308 M CA 0.024 55.386 55.300 0.105 0.000 0.987 308 M CB 1.314 34.076 32.600 0.271 0.000 1.937 308 M HN 0.921 nan 8.290 nan 0.000 0.481 309 W N 3.012 124.341 121.300 0.048 0.000 4.141 309 W HA -0.202 4.458 4.660 0.000 0.000 0.336 309 W C 1.045 177.578 176.519 0.023 0.000 1.258 309 W CA 0.906 58.258 57.345 0.012 0.000 0.747 309 W CB -2.077 27.401 29.460 0.030 0.000 2.338 309 W HN 1.227 nan 8.180 nan 0.000 1.410 310 G N -0.249 108.652 108.800 0.168 0.000 2.160 310 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 310 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 310 G C -0.317 174.658 174.900 0.125 0.000 1.022 310 G CA -0.008 45.163 45.100 0.119 0.000 0.741 310 G HN 0.408 nan 8.290 nan 0.000 0.508 311 L N -0.511 120.800 121.223 0.146 0.000 2.381 311 L HA 0.477 4.817 4.340 0.000 0.000 0.268 311 L C -2.349 174.577 176.870 0.093 0.000 0.997 311 L CA -2.527 52.392 54.840 0.131 0.000 0.818 311 L CB 2.526 44.690 42.059 0.175 0.000 1.310 311 L HN -0.172 nan 8.230 nan 0.000 0.416 312 P HA 0.063 nan 4.420 nan 0.000 0.268 312 P C -1.003 176.269 177.300 -0.046 0.000 1.204 312 P CA -0.055 63.045 63.100 0.001 0.000 0.768 312 P CB 0.753 32.453 31.700 0.000 0.000 0.842 313 V N 4.919 124.737 119.914 -0.160 0.000 2.448 313 V HA 0.250 4.370 4.120 0.000 0.000 0.295 313 V C 0.045 175.918 176.094 -0.368 0.000 1.025 313 V CA -0.577 61.534 62.300 -0.316 0.000 0.859 313 V CB 2.124 33.540 31.823 -0.679 0.000 0.988 313 V HN 0.181 nan 8.190 nan 0.000 0.431 314 V N 7.012 126.751 119.914 -0.292 0.000 2.275 314 V HA 0.315 4.435 4.120 0.000 0.000 0.272 314 V C -2.487 173.454 176.094 -0.255 0.000 1.028 314 V CA -1.793 60.354 62.300 -0.255 0.000 0.810 314 V CB 1.347 33.050 31.823 -0.200 0.000 1.043 314 V HN 0.744 nan 8.190 nan 0.000 0.453 315 P HA 0.258 nan 4.420 nan 0.000 0.268 315 P C -0.125 177.102 177.300 -0.123 0.000 1.541 315 P CA 0.293 63.257 63.100 -0.227 0.000 1.093 315 P CB 0.184 31.711 31.700 -0.288 0.000 1.551 316 T N 2.467 116.962 114.554 -0.099 0.000 2.859 316 T HA 0.246 4.596 4.350 0.000 0.000 0.281 316 T C 1.191 175.855 174.700 -0.061 0.000 1.005 316 T CA -0.646 61.403 62.100 -0.085 0.000 1.025 316 T CB 1.928 70.735 68.868 -0.101 0.000 0.977 316 T HN 0.178 nan 8.240 nan 0.000 0.458 317 K N 1.243 121.607 120.400 -0.061 0.000 2.439 317 K HA 0.071 4.391 4.320 0.000 0.000 0.197 317 K C 2.129 178.697 176.600 -0.053 0.000 1.041 317 K CA 0.337 56.594 56.287 -0.050 0.000 0.970 317 K CB -0.067 32.402 32.500 -0.052 0.000 0.773 317 K HN 0.662 nan 8.250 nan 0.000 0.479 318 A N 0.725 123.505 122.820 -0.066 0.000 2.067 318 A HA -0.108 4.212 4.320 0.000 0.000 0.219 318 A C 1.113 178.670 177.584 -0.044 0.000 1.158 318 A CA 0.635 52.635 52.037 -0.061 0.000 0.661 318 A CB -0.089 18.866 19.000 -0.076 0.000 0.801 318 A HN 0.203 nan 8.150 nan 0.000 0.452 319 Q N 0.485 120.262 119.800 -0.039 0.000 2.288 319 Q HA 0.553 4.893 4.340 0.000 0.000 0.258 319 Q C 0.018 176.009 176.000 -0.015 0.000 0.957 319 Q CA 0.291 56.081 55.803 -0.023 0.000 0.919 319 Q CB 0.737 29.466 28.738 -0.014 0.000 1.185 319 Q HN 0.457 nan 8.270 nan 0.000 0.408 320 A N 3.585 126.398 122.820 -0.011 0.000 2.507 320 A HA 0.424 4.744 4.320 0.000 0.000 0.235 320 A C -0.018 177.568 177.584 0.003 0.000 1.070 320 A CA 0.298 52.332 52.037 -0.005 0.000 0.768 320 A CB -0.104 18.894 19.000 -0.004 0.000 1.011 320 A HN 0.958 nan 8.150 nan 0.000 0.502 321 A N 1.377 124.201 122.820 0.007 0.000 2.541 321 A HA 0.500 4.820 4.320 0.000 0.000 0.293 321 A C 1.305 178.912 177.584 0.038 0.000 1.307 321 A CA 0.606 52.651 52.037 0.013 0.000 0.978 321 A CB -1.435 17.574 19.000 0.015 0.000 1.111 321 A HN 2.716 nan 8.150 nan 0.000 0.535 322 G N 2.213 111.035 108.800 0.038 0.000 2.237 322 G HA2 -0.013 3.947 3.960 0.000 0.000 0.153 322 G HA3 -0.013 3.947 3.960 0.000 0.000 0.153 322 G C -0.078 174.913 174.900 0.153 0.000 1.039 322 G CA -0.048 45.130 45.100 0.130 0.000 0.719 322 G HN 1.179 nan 8.290 nan 0.000 0.491 323 T N -0.220 114.383 114.554 0.082 0.000 2.900 323 T HA 0.788 5.138 4.350 0.000 0.000 0.303 323 T C -0.665 174.080 174.700 0.075 0.000 1.142 323 T CA -0.196 61.897 62.100 -0.010 0.000 1.007 323 T CB 2.240 71.078 68.868 -0.051 0.000 1.156 323 T HN 1.229 nan 8.240 nan 0.000 0.490 324 F N -1.276 118.716 119.950 0.070 0.000 2.643 324 F HA 0.910 5.437 4.527 0.000 0.000 0.314 324 F C -0.869 174.981 175.800 0.083 0.000 1.096 324 F CA -1.012 57.028 58.000 0.067 0.000 0.953 324 F CB 1.409 40.461 39.000 0.088 0.000 1.345 324 F HN 0.473 nan 8.300 nan 0.000 0.468 325 T N 1.455 116.232 114.554 0.371 0.000 2.993 325 T HA 0.668 5.018 4.350 0.000 0.000 0.312 325 T C -1.575 173.340 174.700 0.359 0.000 1.115 325 T CA -0.667 61.615 62.100 0.303 0.000 1.027 325 T CB 1.911 70.901 68.868 0.202 0.000 1.116 325 T HN 0.673 nan 8.240 nan 0.000 0.464 326 V N 1.319 121.429 119.914 0.328 0.000 2.841 326 V HA 1.010 5.130 4.120 0.000 0.000 0.310 326 V C 0.225 176.322 176.094 0.004 0.000 1.090 326 V CA -0.491 61.961 62.300 0.252 0.000 0.930 326 V CB 2.061 34.008 31.823 0.206 0.000 1.014 326 V HN 1.245 nan 8.190 nan 0.000 0.425 327 G N 1.476 110.051 108.800 -0.374 0.000 2.506 327 G HA2 0.536 4.496 3.960 0.000 0.000 0.292 327 G HA3 0.536 4.496 3.960 0.000 0.000 0.292 327 G C -0.267 174.026 174.900 -1.012 0.000 1.425 327 G CA 0.013 44.591 45.100 -0.869 0.000 0.788 327 G HN 1.070 nan 8.290 nan 0.000 0.490 328 G N -0.251 108.121 108.800 -0.714 0.000 3.943 328 G HA2 0.435 4.395 3.960 0.000 0.000 0.275 328 G HA3 0.435 4.395 3.960 0.000 0.000 0.275 328 G C 0.837 175.511 174.900 -0.378 0.000 1.234 328 G CA -0.345 44.517 45.100 -0.397 0.000 1.522 328 G HN 0.419 nan 8.290 nan 0.000 0.636 329 F N 1.250 121.141 119.950 -0.098 0.000 2.147 329 F HA -0.271 4.256 4.527 0.000 0.000 0.301 329 F C 2.670 178.399 175.800 -0.119 0.000 1.084 329 F CA 1.376 59.296 58.000 -0.133 0.000 1.268 329 F CB -0.058 38.874 39.000 -0.113 0.000 1.009 329 F HN 0.422 nan 8.300 nan 0.000 0.486 330 D N 0.479 120.936 120.400 0.095 0.000 2.158 330 D HA -0.246 4.394 4.640 0.000 0.000 0.197 330 D C 1.689 178.003 176.300 0.024 0.000 0.995 330 D CA 1.885 55.916 54.000 0.050 0.000 0.846 330 D CB -0.452 40.384 40.800 0.060 0.000 0.941 330 D HN 0.409 nan 8.370 nan 0.000 0.456 331 M N -0.984 118.630 119.600 0.023 0.000 2.268 331 M HA 0.366 4.846 4.480 0.000 0.000 0.355 331 M C 1.515 177.818 176.300 0.005 0.000 0.938 331 M CA -0.156 55.190 55.300 0.076 0.000 1.025 331 M CB 1.502 34.223 32.600 0.202 0.000 1.773 331 M HN 0.057 nan 8.290 nan 0.000 0.613 332 A N 0.688 123.390 122.820 -0.197 0.000 2.172 332 A HA 0.282 4.602 4.320 0.000 0.000 0.215 332 A C 0.849 178.237 177.584 -0.326 0.000 1.610 332 A CA 0.483 52.292 52.037 -0.379 0.000 0.606 332 A CB -0.413 18.269 19.000 -0.529 0.000 1.182 332 A HN 0.268 nan 8.150 nan 0.000 0.499 333 S N 0.495 115.979 115.700 -0.360 0.000 2.480 333 S HA 0.506 4.976 4.470 0.000 0.000 0.286 333 S C -0.310 174.041 174.600 -0.416 0.000 1.180 333 S CA -0.518 57.383 58.200 -0.498 0.000 1.075 333 S CB 1.066 63.986 63.200 -0.466 0.000 0.996 333 S HN 0.611 nan 8.310 nan 0.000 0.487 334 Q N 0.907 120.393 119.800 -0.525 0.000 2.458 334 Q HA 0.816 5.156 4.340 0.000 0.000 0.282 334 Q C -1.551 174.308 176.000 -0.235 0.000 1.106 334 Q CA -1.022 54.571 55.803 -0.351 0.000 0.814 334 Q CB 1.191 29.695 28.738 -0.391 0.000 1.425 334 Q HN 0.370 nan 8.270 nan 0.000 0.437 335 V N 1.085 120.857 119.914 -0.237 0.000 2.513 335 V HA 0.449 4.569 4.120 0.000 0.000 0.299 335 V C -1.301 174.679 176.094 -0.190 0.000 1.035 335 V CA -0.586 61.657 62.300 -0.095 0.000 0.889 335 V CB 1.099 32.877 31.823 -0.074 0.000 0.988 335 V HN 0.729 nan 8.190 nan 0.000 0.440 336 W N 2.078 123.354 121.300 -0.039 0.000 2.417 336 W HA 0.497 5.157 4.660 0.000 0.000 0.315 336 W C -0.237 176.276 176.519 -0.010 0.000 1.045 336 W CA -0.733 56.603 57.345 -0.014 0.000 1.221 336 W CB 0.875 30.336 29.460 0.002 0.000 1.309 336 W HN 0.441 nan 8.180 nan 0.000 0.453 337 D N 3.011 123.503 120.400 0.153 0.000 2.316 337 D HA 0.084 4.724 4.640 0.000 0.000 0.245 337 D C 1.265 177.631 176.300 0.110 0.000 1.171 337 D CA -0.188 53.870 54.000 0.097 0.000 0.856 337 D CB 1.667 42.490 40.800 0.038 0.000 1.090 337 D HN 0.303 nan 8.370 nan 0.000 0.476 338 R N 3.054 123.610 120.500 0.093 0.000 2.057 338 R HA 0.128 4.468 4.340 0.000 0.000 0.224 338 R C 0.398 176.730 176.300 0.053 0.000 1.136 338 R CA 0.989 57.134 56.100 0.075 0.000 0.968 338 R CB 0.243 30.579 30.300 0.061 0.000 0.863 338 R HN 0.468 nan 8.270 nan 0.000 0.433 339 M N 1.132 120.758 119.600 0.043 0.000 2.267 339 M HA 0.283 4.763 4.480 0.000 0.000 0.289 339 M C -1.445 174.870 176.300 0.026 0.000 1.043 339 M CA -0.814 54.505 55.300 0.032 0.000 0.928 339 M CB 1.812 34.429 32.600 0.027 0.000 1.613 339 M HN 0.080 nan 8.290 nan 0.000 0.450 340 D N 2.427 122.839 120.400 0.021 0.000 2.363 340 D HA 0.229 4.869 4.640 0.000 0.000 0.240 340 D C -0.144 176.163 176.300 0.013 0.000 1.236 340 D CA 0.212 54.220 54.000 0.014 0.000 0.927 340 D CB 0.951 41.758 40.800 0.011 0.000 1.150 340 D HN 0.742 nan 8.370 nan 0.000 0.458 341 A N 1.089 123.914 122.820 0.008 0.000 2.444 341 A HA 0.355 4.675 4.320 0.000 0.000 0.287 341 A C 0.181 177.771 177.584 0.010 0.000 1.195 341 A CA 0.077 52.119 52.037 0.009 0.000 0.858 341 A CB -0.204 18.797 19.000 0.003 0.000 1.117 341 A HN 0.356 nan 8.150 nan 0.000 0.521 342 T N 1.377 115.939 114.554 0.014 0.000 2.942 342 T HA 0.622 4.972 4.350 0.000 0.000 0.289 342 T C -0.416 174.295 174.700 0.018 0.000 1.044 342 T CA -0.465 61.644 62.100 0.015 0.000 1.023 342 T CB 1.686 70.563 68.868 0.015 0.000 1.123 342 T HN 0.409 nan 8.240 nan 0.000 0.512 343 V N 1.870 121.795 119.914 0.018 0.000 2.638 343 V HA 0.565 4.685 4.120 0.000 0.000 0.306 343 V C -0.607 175.501 176.094 0.023 0.000 1.052 343 V CA -0.855 61.458 62.300 0.022 0.000 0.885 343 V CB 1.860 33.696 31.823 0.021 0.000 0.999 343 V HN 0.911 nan 8.190 nan 0.000 0.424 344 E N 2.267 122.482 120.200 0.026 0.000 2.392 344 E HA 0.832 5.182 4.350 0.000 0.000 0.269 344 E C -1.301 175.317 176.600 0.029 0.000 0.924 344 E CA -0.894 55.520 56.400 0.023 0.000 0.784 344 E CB 2.943 32.654 29.700 0.018 0.000 1.292 344 E HN 0.601 nan 8.360 nan 0.000 0.447 345 V N -2.107 117.823 119.914 0.027 0.000 3.102 345 V HA 0.909 5.029 4.120 0.000 0.000 0.312 345 V C -0.767 175.341 176.094 0.024 0.000 1.135 345 V CA -0.668 61.652 62.300 0.032 0.000 1.022 345 V CB 1.961 33.806 31.823 0.038 0.000 1.056 345 V HN 0.571 nan 8.190 nan 0.000 0.436 346 S N 0.630 116.346 115.700 0.028 0.000 2.649 346 S HA 0.495 4.965 4.470 0.000 0.000 0.274 346 S C 0.436 175.057 174.600 0.034 0.000 1.176 346 S CA -0.684 57.525 58.200 0.016 0.000 0.988 346 S CB 1.871 65.070 63.200 -0.002 0.000 1.071 346 S HN 0.856 nan 8.310 nan 0.000 0.478 347 R N 1.849 122.375 120.500 0.043 0.000 2.090 347 R HA 0.019 4.359 4.340 0.000 0.000 0.228 347 R C 0.333 176.704 176.300 0.118 0.000 1.110 347 R CA 0.899 57.060 56.100 0.102 0.000 0.973 347 R CB -0.023 30.366 30.300 0.148 0.000 0.869 347 R HN 0.738 nan 8.270 nan 0.000 0.440 348 E N 1.315 121.518 120.200 0.005 0.000 2.167 348 E HA 0.170 4.520 4.350 0.000 0.000 0.284 348 E C -0.694 175.892 176.600 -0.023 0.000 1.016 348 E CA -0.269 56.101 56.400 -0.049 0.000 0.817 348 E CB 1.658 31.209 29.700 -0.247 0.000 1.080 348 E HN 0.014 nan 8.360 nan 0.000 0.397 349 D N 2.050 122.455 120.400 0.009 0.000 4.449 349 D HA 0.077 4.717 4.640 0.000 0.000 0.298 349 D C 1.149 177.435 176.300 -0.023 0.000 1.684 349 D CA -0.408 53.580 54.000 -0.019 0.000 0.981 349 D CB 0.599 41.388 40.800 -0.019 0.000 1.459 349 D HN 0.423 nan 8.370 nan 0.000 0.673 350 R N 0.663 121.136 120.500 -0.046 0.000 2.075 350 R HA -0.010 4.330 4.340 0.000 0.000 0.232 350 R C 0.596 176.888 176.300 -0.014 0.000 1.126 350 R CA 1.376 57.444 56.100 -0.054 0.000 0.963 350 R CB 0.049 30.288 30.300 -0.102 0.000 0.858 350 R HN 0.312 nan 8.270 nan 0.000 0.435 351 D N -1.311 119.094 120.400 0.008 0.000 2.957 351 D HA 0.096 4.736 4.640 0.000 0.000 0.175 351 D C 0.613 176.957 176.300 0.073 0.000 1.502 351 D CA 0.044 54.065 54.000 0.034 0.000 1.524 351 D CB -0.430 40.383 40.800 0.022 0.000 1.300 351 D HN -0.097 nan 8.370 nan 0.000 0.241 352 N N 0.823 119.561 118.700 0.064 0.000 2.411 352 N HA -0.332 4.408 4.740 0.000 0.000 0.149 352 N C 1.231 176.820 175.510 0.131 0.000 0.205 352 N CA 2.189 55.293 53.050 0.090 0.000 1.692 352 N CB -1.359 37.183 38.487 0.091 0.000 1.169 352 N HN 0.174 nan 8.380 nan 0.000 0.436 353 F N 1.101 121.051 119.950 -0.001 0.000 2.147 353 F HA -0.166 4.361 4.527 0.000 0.000 0.301 353 F C 2.047 177.847 175.800 0.001 0.000 1.084 353 F CA 1.626 59.625 58.000 -0.000 0.000 1.268 353 F CB -0.333 38.665 39.000 -0.004 0.000 1.009 353 F HN 0.095 nan 8.300 nan 0.000 0.486 354 V N -0.501 119.403 119.914 -0.017 0.000 3.052 354 V HA -0.103 4.017 4.120 0.000 0.000 0.254 354 V C 1.964 178.010 176.094 -0.081 0.000 1.100 354 V CA 1.251 63.485 62.300 -0.110 0.000 1.112 354 V CB -0.397 31.412 31.823 -0.022 0.000 0.738 354 V HN 0.163 nan 8.190 nan 0.000 0.469 355 K N -0.200 120.182 120.400 -0.030 0.000 2.367 355 K HA 0.186 4.506 4.320 0.000 0.000 0.194 355 K C 0.419 177.008 176.600 -0.018 0.000 1.027 355 K CA -0.085 56.192 56.287 -0.016 0.000 1.075 355 K CB 0.091 32.598 32.500 0.012 0.000 0.845 355 K HN 0.412 nan 8.250 nan 0.000 0.529 356 N N 0.744 119.425 118.700 -0.032 0.000 2.800 356 N HA -0.172 4.568 4.740 0.000 0.000 0.250 356 N C -0.311 175.212 175.510 0.022 0.000 1.078 356 N CA 0.922 53.960 53.050 -0.019 0.000 0.804 356 N CB -0.994 37.472 38.487 -0.035 0.000 1.135 356 N HN 0.281 nan 8.380 nan 0.000 0.565 357 M N 0.727 120.350 119.600 0.039 0.000 2.359 357 M HA 0.437 4.918 4.480 0.000 0.000 0.322 357 M C 0.351 176.693 176.300 0.069 0.000 1.166 357 M CA -0.126 55.206 55.300 0.053 0.000 1.067 357 M CB 1.674 34.309 32.600 0.057 0.000 1.523 357 M HN 0.074 nan 8.290 nan 0.000 0.467 358 L N 0.360 121.625 121.223 0.070 0.000 2.386 358 L HA 0.494 4.834 4.340 0.000 0.000 0.271 358 L C -0.583 176.336 176.870 0.081 0.000 0.993 358 L CA -0.281 54.602 54.840 0.073 0.000 0.819 358 L CB 2.285 44.383 42.059 0.065 0.000 1.294 358 L HN 0.636 nan 8.230 nan 0.000 0.414 359 T N 5.115 119.717 114.554 0.079 0.000 2.795 359 T HA 0.614 4.964 4.350 0.000 0.000 0.282 359 T C -0.467 174.287 174.700 0.089 0.000 0.980 359 T CA -0.346 61.813 62.100 0.099 0.000 1.012 359 T CB 0.361 69.281 68.868 0.087 0.000 0.936 359 T HN 0.384 nan 8.240 nan 0.000 0.457 360 I N 4.949 125.581 120.570 0.105 0.000 2.441 360 I HA 0.610 4.780 4.170 0.000 0.000 0.295 360 I C -0.942 175.234 176.117 0.098 0.000 0.994 360 I CA -1.095 60.255 61.300 0.083 0.000 1.144 360 I CB 1.914 39.955 38.000 0.068 0.000 1.314 360 I HN 0.404 nan 8.210 nan 0.000 0.445 361 L N 6.241 127.510 121.223 0.077 0.000 2.455 361 L HA 0.506 4.846 4.340 0.000 0.000 0.264 361 L C -1.351 175.553 176.870 0.056 0.000 0.968 361 L CA -0.071 54.819 54.840 0.083 0.000 0.827 361 L CB 1.860 43.972 42.059 0.089 0.000 1.317 361 L HN 0.660 nan 8.230 nan 0.000 0.407 362 C N 3.878 123.211 119.300 0.055 0.000 2.248 362 C HA 0.486 4.946 4.460 0.000 0.000 0.320 362 C C -0.099 174.916 174.990 0.040 0.000 1.065 362 C CA -0.777 58.264 59.018 0.038 0.000 1.558 362 C CB -0.685 27.071 27.740 0.026 0.000 1.787 362 C HN 0.782 nan 8.230 nan 0.000 0.426 363 E N 1.693 121.915 120.200 0.037 0.000 2.283 363 E HA 0.526 4.876 4.350 0.000 0.000 0.278 363 E C -0.565 176.051 176.600 0.027 0.000 1.027 363 E CA -0.209 56.212 56.400 0.036 0.000 0.843 363 E CB 1.525 31.245 29.700 0.033 0.000 1.062 363 E HN 0.714 nan 8.360 nan 0.000 0.401 364 E N 3.416 123.632 120.200 0.026 0.000 2.287 364 E HA 0.178 4.528 4.350 0.000 0.000 0.274 364 E C -1.355 175.259 176.600 0.024 0.000 0.896 364 E CA -0.913 55.499 56.400 0.021 0.000 0.788 364 E CB 1.248 30.956 29.700 0.013 0.000 1.244 364 E HN 0.706 nan 8.360 nan 0.000 0.408 365 R N 3.884 124.400 120.500 0.027 0.000 2.480 365 R HA 0.651 4.991 4.340 0.000 0.000 0.306 365 R C -0.743 175.581 176.300 0.040 0.000 0.958 365 R CA -0.776 55.343 56.100 0.032 0.000 0.861 365 R CB 0.895 31.213 30.300 0.031 0.000 1.171 365 R HN 0.290 nan 8.270 nan 0.000 0.445 366 L N -0.901 120.349 121.223 0.044 0.000 2.389 366 L HA 0.985 5.325 4.340 0.000 0.000 0.249 366 L C -1.109 175.804 176.870 0.072 0.000 1.083 366 L CA -1.338 53.539 54.840 0.063 0.000 0.876 366 L CB 1.351 43.440 42.059 0.050 0.000 1.489 366 L HN 0.785 nan 8.230 nan 0.000 0.412 367 A N 0.753 123.638 122.820 0.108 0.000 2.393 367 A HA 0.823 5.143 4.320 0.000 0.000 0.306 367 A C -1.672 175.993 177.584 0.136 0.000 1.050 367 A CA -0.405 51.696 52.037 0.107 0.000 0.724 367 A CB 1.508 20.563 19.000 0.092 0.000 1.248 367 A HN 0.864 nan 8.150 nan 0.000 0.424 368 L N 2.440 123.725 121.223 0.104 0.000 2.287 368 L HA 0.813 5.153 4.340 0.000 0.000 0.287 368 L C 0.078 177.019 176.870 0.119 0.000 1.022 368 L CA -0.218 54.692 54.840 0.116 0.000 0.814 368 L CB 1.048 43.191 42.059 0.141 0.000 1.217 368 L HN 0.936 nan 8.230 nan 0.000 0.420 369 A N 3.559 126.403 122.820 0.039 0.000 2.337 369 A HA 0.729 5.049 4.320 0.000 0.000 0.329 369 A C -1.321 176.244 177.584 -0.031 0.000 1.146 369 A CA -0.516 51.397 52.037 -0.207 0.000 0.800 369 A CB 0.527 19.266 19.000 -0.436 0.000 1.220 369 A HN 0.785 nan 8.150 nan 0.000 0.472 370 H N 1.981 120.916 119.070 -0.225 0.000 2.718 370 H HA 0.320 4.876 4.556 0.000 0.000 0.295 370 H C -0.087 175.441 175.328 0.333 0.000 1.051 370 H CA -0.581 55.477 56.048 0.017 0.000 1.260 370 H CB 0.033 29.863 29.762 0.112 0.000 1.403 370 H HN 0.736 nan 8.280 nan 0.000 0.488 371 Y N 1.205 121.609 120.300 0.173 0.000 2.220 371 Y HA -0.001 4.549 4.550 0.000 0.000 0.291 371 Y C 1.064 177.036 175.900 0.120 0.000 1.129 371 Y CA 0.217 58.438 58.100 0.202 0.000 1.161 371 Y CB 0.560 39.098 38.460 0.129 0.000 0.997 371 Y HN 0.103 nan 8.280 nan 0.000 0.522 372 R N 0.386 120.966 120.500 0.133 0.000 2.415 372 R HA 0.268 4.608 4.340 0.000 0.000 0.292 372 R C -2.534 173.748 176.300 -0.031 0.000 1.295 372 R CA -2.249 53.851 56.100 -0.000 0.000 1.137 372 R CB 0.775 30.945 30.300 -0.216 0.000 1.135 372 R HN -0.125 nan 8.270 nan 0.000 0.560 373 P HA -0.032 nan 4.420 nan 0.000 0.230 373 P C 0.336 177.643 177.300 0.013 0.000 1.158 373 P CA 0.987 64.122 63.100 0.058 0.000 0.769 373 P CB 0.555 32.305 31.700 0.085 0.000 0.807 374 T N -1.157 113.393 114.554 -0.006 0.000 3.014 374 T HA 0.043 4.393 4.350 0.000 0.000 0.263 374 T C 1.767 176.450 174.700 -0.028 0.000 1.078 374 T CA 0.990 63.090 62.100 -0.000 0.000 1.135 374 T CB -0.497 68.386 68.868 0.024 0.000 0.895 374 T HN 0.036 nan 8.240 nan 0.000 0.480 375 A N 0.754 123.515 122.820 -0.100 0.000 2.239 375 A HA 0.333 4.653 4.320 0.000 0.000 0.209 375 A C 0.735 178.194 177.584 -0.209 0.000 1.171 375 A CA 0.317 52.244 52.037 -0.183 0.000 0.768 375 A CB -0.512 18.222 19.000 -0.442 0.000 0.790 375 A HN 0.509 nan 8.150 nan 0.000 0.478 376 I N -0.255 120.238 120.570 -0.128 0.000 2.545 376 I HA 0.485 4.655 4.170 0.000 0.000 0.292 376 I C -1.259 174.866 176.117 0.013 0.000 1.040 376 I CA -0.793 60.450 61.300 -0.095 0.000 1.068 376 I CB 2.169 40.133 38.000 -0.060 0.000 1.251 376 I HN -0.039 nan 8.210 nan 0.000 0.424 377 I N 5.560 126.171 120.570 0.069 0.000 2.534 377 I HA 0.303 4.473 4.170 0.000 0.000 0.288 377 I C -0.621 175.598 176.117 0.170 0.000 1.077 377 I CA -0.479 60.903 61.300 0.136 0.000 1.051 377 I CB 2.037 40.156 38.000 0.198 0.000 1.234 377 I HN 0.514 nan 8.210 nan 0.000 0.425 378 K N 4.659 125.122 120.400 0.106 0.000 2.207 378 K HA 0.953 5.273 4.320 0.000 0.000 0.255 378 K C -0.542 175.986 176.600 -0.120 0.000 0.941 378 K CA -0.570 55.714 56.287 -0.005 0.000 0.825 378 K CB 2.265 34.753 32.500 -0.019 0.000 1.119 378 K HN 0.694 nan 8.250 nan 0.000 0.430 379 G N 0.830 109.261 108.800 -0.615 0.000 2.690 379 G HA2 0.397 4.357 3.960 0.000 0.000 0.293 379 G HA3 0.397 4.357 3.960 0.000 0.000 0.293 379 G C -1.344 172.929 174.900 -1.045 0.000 1.399 379 G CA -0.847 43.823 45.100 -0.717 0.000 0.890 379 G HN 0.493 nan 8.290 nan 0.000 0.485 380 T N 1.342 115.683 114.554 -0.354 0.000 2.749 380 T HA 0.245 4.595 4.350 0.000 0.000 0.295 380 T C -0.396 174.383 174.700 0.131 0.000 0.936 380 T CA 0.017 62.043 62.100 -0.123 0.000 1.060 380 T CB 0.663 69.530 68.868 -0.002 0.000 0.904 380 T HN 0.307 nan 8.240 nan 0.000 0.500 381 F N 4.085 124.111 119.950 0.127 0.000 2.490 381 F HA 0.207 4.734 4.527 0.000 0.000 0.357 381 F C 0.969 176.861 175.800 0.154 0.000 1.166 381 F CA -0.272 57.905 58.000 0.296 0.000 1.116 381 F CB 0.057 39.227 39.000 0.284 0.000 1.171 381 F HN 0.411 nan 8.300 nan 0.000 0.576 382 S N 4.922 120.567 115.700 -0.091 0.000 2.430 382 S HA 0.480 4.950 4.470 0.000 0.000 0.282 382 S C -0.093 174.413 174.600 -0.156 0.000 1.186 382 S CA 0.063 58.221 58.200 -0.071 0.000 1.060 382 S CB -0.109 63.073 63.200 -0.030 0.000 0.966 382 S HN 0.782 nan 8.310 nan 0.000 0.501 383 S N 0.000 115.688 115.700 -0.020 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.206 58.200 0.011 0.000 1.107 383 S CB 0.000 63.233 63.200 0.055 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517