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 2fs3_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 0.000 174.907 174.900 0.012 0.000 0.946 128 G CA 0.000 45.103 45.100 0.005 0.000 0.502 129 L N 1.370 122.596 121.223 0.006 0.000 2.556 129 L HA 0.533 4.873 4.340 0.000 0.000 0.226 129 L C 1.491 178.374 176.870 0.021 0.000 1.089 129 L CA 0.743 55.590 54.840 0.011 0.000 0.864 129 L CB -0.490 41.572 42.059 0.004 0.000 1.067 129 L HN 0.727 nan 8.230 nan 0.000 0.477 130 R N -0.754 119.764 120.500 0.031 0.000 3.819 130 R HA -0.271 4.069 4.340 0.000 0.000 0.488 130 R C 0.330 176.656 176.300 0.042 0.000 0.241 130 R CA 1.856 57.995 56.100 0.065 0.000 1.530 130 R CB -0.990 29.358 30.300 0.080 0.000 1.019 130 R HN 0.477 nan 8.270 nan 0.000 0.557 131 R N -1.311 119.213 120.500 0.040 0.000 2.994 131 R HA 0.641 4.981 4.340 0.000 0.000 0.106 131 R C -0.729 175.558 176.300 -0.021 0.000 0.654 131 R CA -1.044 55.059 56.100 0.006 0.000 0.423 131 R CB 0.580 30.880 30.300 0.001 0.000 0.572 131 R HN 0.288 nan 8.270 nan 0.000 0.333 132 L N 2.108 123.299 121.223 -0.054 0.000 2.296 132 L HA 0.490 4.830 4.340 0.000 0.000 0.286 132 L C -0.889 175.924 176.870 -0.095 0.000 1.023 132 L CA -0.767 54.026 54.840 -0.079 0.000 0.812 132 L CB 2.187 44.180 42.059 -0.110 0.000 1.223 132 L HN 0.614 nan 8.230 nan 0.000 0.421 133 T N 3.551 118.050 114.554 -0.093 0.000 2.795 133 T HA 0.362 4.712 4.350 0.000 0.000 0.282 133 T C 1.547 176.166 174.700 -0.136 0.000 0.980 133 T CA -0.500 61.534 62.100 -0.110 0.000 1.012 133 T CB 1.843 70.656 68.868 -0.091 0.000 0.936 133 T HN 0.405 nan 8.240 nan 0.000 0.457 134 I N 1.621 122.096 120.570 -0.157 0.000 2.493 134 I HA -0.136 4.034 4.170 0.000 0.000 0.254 134 I C 2.790 178.811 176.117 -0.161 0.000 1.160 134 I CA 1.049 62.232 61.300 -0.195 0.000 1.445 134 I CB -0.232 37.656 38.000 -0.187 0.000 1.086 134 I HN 0.642 nan 8.210 nan 0.000 0.433 135 R N 1.170 121.594 120.500 -0.126 0.000 2.096 135 R HA -0.192 4.148 4.340 0.000 0.000 0.235 135 R C 1.526 177.769 176.300 -0.096 0.000 1.127 135 R CA 1.721 57.758 56.100 -0.105 0.000 0.968 135 R CB -0.160 30.084 30.300 -0.092 0.000 0.861 135 R HN 0.313 nan 8.270 nan 0.000 0.440 136 D N 0.607 120.952 120.400 -0.091 0.000 2.348 136 D HA -0.082 4.558 4.640 0.000 0.000 0.216 136 D C 1.544 177.801 176.300 -0.071 0.000 0.970 136 D CA 0.624 54.580 54.000 -0.072 0.000 0.889 136 D CB 0.152 40.915 40.800 -0.062 0.000 0.912 136 D HN 0.341 nan 8.370 nan 0.000 0.524 137 L N 0.236 121.399 121.223 -0.099 0.000 2.610 137 L HA 0.093 4.433 4.340 0.000 0.000 0.232 137 L C 0.616 177.482 176.870 -0.006 0.000 1.149 137 L CA 0.335 55.122 54.840 -0.088 0.000 0.872 137 L CB 0.061 41.974 42.059 -0.243 0.000 0.992 137 L HN -0.142 nan 8.230 nan 0.000 0.447 138 L N -1.071 120.132 121.223 -0.034 0.000 2.341 138 L HA 0.621 4.961 4.340 0.000 0.000 0.267 138 L C 0.201 177.025 176.870 -0.078 0.000 1.009 138 L CA -0.946 53.874 54.840 -0.033 0.000 0.819 138 L CB 1.562 43.576 42.059 -0.074 0.000 1.323 138 L HN -0.220 nan 8.230 nan 0.000 0.425 139 A N 1.531 124.294 122.820 -0.094 0.000 2.492 139 A HA 0.268 4.588 4.320 0.000 0.000 0.254 139 A C -0.219 177.245 177.584 -0.200 0.000 1.091 139 A CA 0.036 52.005 52.037 -0.113 0.000 0.768 139 A CB -0.057 18.884 19.000 -0.098 0.000 1.028 139 A HN 0.738 nan 8.150 nan 0.000 0.498 140 Q N 1.537 121.260 119.800 -0.128 0.000 2.340 140 Q HA 0.522 4.862 4.340 0.000 0.000 0.259 140 Q C 0.414 176.386 176.000 -0.046 0.000 0.964 140 Q CA -0.162 55.568 55.803 -0.122 0.000 0.900 140 Q CB 1.893 30.591 28.738 -0.066 0.000 1.228 140 Q HN 0.882 nan 8.270 nan 0.000 0.449 141 G N 2.085 110.875 108.800 -0.017 0.000 3.013 141 G HA2 0.713 4.673 3.960 0.000 0.000 0.278 141 G HA3 0.713 4.673 3.960 0.000 0.000 0.278 141 G C -0.785 174.279 174.900 0.273 0.000 1.353 141 G CA -0.646 44.586 45.100 0.219 0.000 1.043 141 G HN 0.446 nan 8.290 nan 0.000 0.523 142 R N -1.417 119.256 120.500 0.288 0.000 2.888 142 R HA 0.792 5.132 4.340 0.000 0.000 0.266 142 R C -1.016 175.388 176.300 0.173 0.000 1.020 142 R CA -0.661 55.562 56.100 0.204 0.000 0.963 142 R CB 2.320 32.691 30.300 0.118 0.000 1.197 142 R HN 0.587 nan 8.270 nan 0.000 0.481 143 T N -1.266 113.354 114.554 0.110 0.000 2.792 143 T HA 0.334 4.684 4.350 0.000 0.000 0.303 143 T C -0.949 173.765 174.700 0.023 0.000 1.310 143 T CA -0.415 61.705 62.100 0.033 0.000 1.007 143 T CB 1.607 70.468 68.868 -0.011 0.000 1.335 143 T HN 0.407 nan 8.240 nan 0.000 0.504 144 S N 1.321 117.019 115.700 -0.003 0.000 2.901 144 S HA 0.491 4.961 4.470 0.000 0.000 0.248 144 S C -0.547 174.047 174.600 -0.010 0.000 1.021 144 S CA -0.420 57.780 58.200 0.001 0.000 1.090 144 S CB 0.405 63.605 63.200 0.001 0.000 1.039 144 S HN 0.570 nan 8.310 nan 0.000 0.514 145 S N 1.158 116.848 115.700 -0.016 0.000 2.704 145 S HA 0.398 4.868 4.470 0.000 0.000 0.296 145 S C 0.623 175.217 174.600 -0.009 0.000 1.138 145 S CA -0.775 57.412 58.200 -0.021 0.000 0.875 145 S CB 1.419 64.592 63.200 -0.045 0.000 1.151 145 S HN 0.353 nan 8.310 nan 0.000 0.500 146 N N -0.041 118.654 118.700 -0.008 0.000 2.299 146 N HA 0.465 5.205 4.740 0.000 0.000 0.187 146 N C -0.234 175.279 175.510 0.004 0.000 1.099 146 N CA 0.601 53.652 53.050 0.002 0.000 0.867 146 N CB 0.296 38.784 38.487 0.003 0.000 0.974 146 N HN 0.731 nan 8.380 nan 0.000 0.477 147 A N -0.632 122.181 122.820 -0.011 0.000 2.361 147 A HA 0.532 4.852 4.320 0.000 0.000 0.297 147 A C -2.189 175.370 177.584 -0.042 0.000 1.036 147 A CA -0.685 51.346 52.037 -0.010 0.000 0.589 147 A CB 0.362 19.366 19.000 0.007 0.000 1.418 147 A HN 0.072 nan 8.150 nan 0.000 0.539 148 L N 0.497 121.701 121.223 -0.031 0.000 2.666 148 L HA 0.376 4.716 4.340 0.000 0.000 0.259 148 L C -0.739 176.134 176.870 0.004 0.000 0.919 148 L CA -0.454 54.354 54.840 -0.053 0.000 0.927 148 L CB 2.006 43.973 42.059 -0.153 0.000 1.423 148 L HN 1.020 nan 8.230 nan 0.000 0.426 149 E N 3.414 123.602 120.200 -0.020 0.000 2.257 149 E HA 0.278 4.628 4.350 0.000 0.000 0.278 149 E C -1.301 175.306 176.600 0.012 0.000 1.049 149 E CA -0.458 55.912 56.400 -0.051 0.000 0.876 149 E CB 0.657 30.313 29.700 -0.073 0.000 1.035 149 E HN 0.419 nan 8.360 nan 0.000 0.419 150 Y N 1.521 121.843 120.300 0.036 0.000 2.654 150 Y HA 0.670 5.220 4.550 0.000 0.000 0.328 150 Y C -0.429 175.546 175.900 0.126 0.000 1.174 150 Y CA -1.475 56.682 58.100 0.095 0.000 1.293 150 Y CB 0.609 39.120 38.460 0.086 0.000 1.464 150 Y HN 0.350 nan 8.280 nan 0.000 0.559 151 V N -0.080 120.150 119.914 0.528 0.000 2.760 151 V HA 0.890 5.010 4.120 0.000 0.000 0.309 151 V C -0.994 175.440 176.094 0.567 0.000 1.077 151 V CA -1.041 61.511 62.300 0.419 0.000 0.910 151 V CB 1.549 33.569 31.823 0.329 0.000 1.008 151 V HN 1.218 nan 8.190 nan 0.000 0.424 152 R N 1.813 122.577 120.500 0.440 0.000 2.774 152 R HA 0.766 5.106 4.340 0.000 0.000 0.272 152 R C -0.901 175.333 176.300 -0.110 0.000 1.000 152 R CA -0.827 55.415 56.100 0.237 0.000 0.906 152 R CB 2.340 32.809 30.300 0.283 0.000 1.227 152 R HN 0.723 nan 8.270 nan 0.000 0.468 153 E N 0.335 120.315 120.200 -0.368 0.000 2.280 153 E HA 0.204 4.554 4.350 0.000 0.000 0.264 153 E C -0.307 176.086 176.600 -0.345 0.000 1.064 153 E CA -0.683 55.288 56.400 -0.715 0.000 0.900 153 E CB 1.207 30.538 29.700 -0.614 0.000 1.123 153 E HN 0.604 nan 8.360 nan 0.000 0.418 154 E N -0.186 119.796 120.200 -0.364 0.000 3.760 154 E HA 0.109 4.459 4.350 0.000 0.000 0.260 154 E C -0.227 175.983 176.600 -0.650 0.000 1.261 154 E CA 0.171 56.370 56.400 -0.336 0.000 1.765 154 E CB 0.358 29.938 29.700 -0.199 0.000 1.932 154 E HN 0.234 nan 8.360 nan 0.000 0.787 155 V N 3.555 123.142 119.914 -0.545 0.000 2.834 155 V HA 0.279 4.399 4.120 0.000 0.000 0.301 155 V C -0.205 175.518 176.094 -0.619 0.000 1.066 155 V CA -0.063 61.800 62.300 -0.728 0.000 1.052 155 V CB 0.197 31.847 31.823 -0.287 0.000 1.021 155 V HN 0.133 nan 8.190 nan 0.000 0.480 156 F N 0.320 120.275 119.950 0.008 0.000 2.577 156 F HA 0.911 5.438 4.527 0.000 0.000 0.318 156 F C -0.081 175.730 175.800 0.018 0.000 1.065 156 F CA -1.310 56.697 58.000 0.012 0.000 0.929 156 F CB 1.665 40.663 39.000 -0.004 0.000 1.237 156 F HN 0.371 nan 8.300 nan 0.000 0.468 157 T N 1.283 115.978 114.554 0.234 0.000 3.087 157 T HA 0.450 4.800 4.350 0.000 0.000 0.351 157 T C -1.569 173.192 174.700 0.102 0.000 1.520 157 T CA -0.865 61.319 62.100 0.141 0.000 1.111 157 T CB 2.226 71.156 68.868 0.104 0.000 1.353 157 T HN 0.888 nan 8.240 nan 0.000 0.481 173 D N 1.754 122.191 120.400 0.062 0.000 2.163 173 D HA 0.493 5.133 4.640 0.000 0.000 0.248 173 D C -0.376 175.982 176.300 0.097 0.000 1.035 173 D CA -0.250 53.793 54.000 0.071 0.000 0.872 173 D CB 1.179 42.011 40.800 0.053 0.000 1.183 173 D HN 0.159 nan 8.370 nan 0.000 0.445 174 I N 0.934 121.581 120.570 0.129 0.000 2.910 174 I HA 0.329 4.499 4.170 0.000 0.000 0.310 174 I C 0.554 176.790 176.117 0.199 0.000 1.043 174 I CA -0.501 60.896 61.300 0.162 0.000 1.053 174 I CB 1.960 40.083 38.000 0.206 0.000 1.242 174 I HN 0.245 nan 8.210 nan 0.000 0.452 175 T N 2.042 116.695 114.554 0.166 0.000 2.924 175 T HA 0.710 5.060 4.350 0.000 0.000 0.291 175 T C -0.527 174.357 174.700 0.307 0.000 1.045 175 T CA -0.292 61.932 62.100 0.207 0.000 1.015 175 T CB 1.999 70.895 68.868 0.047 0.000 1.103 175 T HN 0.166 nan 8.240 nan 0.000 0.496 176 F N 0.350 120.279 119.950 -0.035 0.000 2.914 176 F HA 0.835 5.362 4.527 0.000 0.000 0.379 176 F C 0.591 176.378 175.800 -0.021 0.000 1.324 176 F CA -1.285 56.705 58.000 -0.016 0.000 1.112 176 F CB 1.218 40.226 39.000 0.012 0.000 1.574 176 F HN 0.576 nan 8.300 nan 0.000 0.483 177 S N 0.852 116.691 115.700 0.231 0.000 2.581 177 S HA 0.293 4.763 4.470 0.000 0.000 0.306 177 S C -1.838 172.835 174.600 0.121 0.000 1.080 177 S CA -0.807 57.461 58.200 0.114 0.000 0.925 177 S CB 0.620 63.851 63.200 0.052 0.000 1.128 177 S HN 0.535 nan 8.310 nan 0.000 0.451 178 K N 3.971 124.399 120.400 0.046 0.000 2.324 178 K HA 0.609 4.929 4.320 0.000 0.000 0.253 178 K C -0.830 175.658 176.600 -0.185 0.000 0.932 178 K CA -0.408 55.844 56.287 -0.059 0.000 0.799 178 K CB 1.546 34.031 32.500 -0.025 0.000 1.154 178 K HN 0.902 nan 8.250 nan 0.000 0.425 179 Q N 1.147 120.664 119.800 -0.471 0.000 2.832 179 Q HA 0.414 4.754 4.340 0.000 0.000 0.331 179 Q C -0.872 174.718 176.000 -0.684 0.000 0.833 179 Q CA -0.886 54.660 55.803 -0.428 0.000 0.794 179 Q CB 0.707 29.325 28.738 -0.199 0.000 1.387 179 Q HN 0.459 nan 8.270 nan 0.000 0.508 180 T N 0.369 114.746 114.554 -0.296 0.000 2.948 180 T HA 0.794 5.144 4.350 0.000 0.000 0.285 180 T C -0.787 174.004 174.700 0.150 0.000 1.019 180 T CA -0.376 61.652 62.100 -0.120 0.000 1.013 180 T CB 1.456 70.296 68.868 -0.046 0.000 1.117 180 T HN 0.685 nan 8.240 nan 0.000 0.533 181 A N 2.073 125.018 122.820 0.208 0.000 2.375 181 A HA 0.596 4.916 4.320 0.000 0.000 0.291 181 A C -0.331 177.317 177.584 0.108 0.000 1.160 181 A CA -0.802 51.364 52.037 0.215 0.000 0.747 181 A CB 0.489 19.634 19.000 0.243 0.000 1.170 181 A HN 0.667 nan 8.150 nan 0.000 0.458 182 N N 1.071 119.821 118.700 0.084 0.000 2.509 182 N HA 0.420 5.160 4.740 0.000 0.000 0.287 182 N C -0.533 175.009 175.510 0.053 0.000 1.121 182 N CA -0.110 52.974 53.050 0.055 0.000 0.977 182 N CB 1.884 40.398 38.487 0.045 0.000 1.167 182 N HN 0.347 nan 8.380 nan 0.000 0.476 183 V N 3.737 123.677 119.914 0.044 0.000 2.461 183 V HA 0.222 4.342 4.120 0.000 0.000 0.275 183 V C 0.620 176.737 176.094 0.038 0.000 1.047 183 V CA -0.147 62.181 62.300 0.046 0.000 0.955 183 V CB 0.923 32.772 31.823 0.042 0.000 0.988 183 V HN 0.537 nan 8.190 nan 0.000 0.471 184 K N 2.828 123.251 120.400 0.038 0.000 2.270 184 K HA 0.776 5.096 4.320 0.000 0.000 0.248 184 K C -0.463 176.157 176.600 0.033 0.000 1.076 184 K CA -0.666 55.641 56.287 0.034 0.000 0.957 184 K CB 1.553 34.073 32.500 0.033 0.000 1.400 184 K HN 0.617 nan 8.250 nan 0.000 0.573 185 T N 0.329 114.903 114.554 0.033 0.000 2.894 185 T HA 0.647 4.997 4.350 0.000 0.000 0.309 185 T C -0.382 174.341 174.700 0.038 0.000 1.208 185 T CA -0.679 61.442 62.100 0.035 0.000 1.016 185 T CB 1.460 70.350 68.868 0.036 0.000 1.192 185 T HN 0.366 nan 8.240 nan 0.000 0.491 186 I N 1.095 121.688 120.570 0.039 0.000 2.686 186 I HA 0.846 5.016 4.170 0.000 0.000 0.295 186 I C -0.240 175.917 176.117 0.066 0.000 1.114 186 I CA -0.850 60.478 61.300 0.046 0.000 1.038 186 I CB 1.964 39.979 38.000 0.026 0.000 1.238 186 I HN 0.984 nan 8.210 nan 0.000 0.420 187 A N 3.770 126.650 122.820 0.100 0.000 2.361 187 A HA 0.708 5.028 4.320 0.000 0.000 0.297 187 A C -1.933 175.784 177.584 0.223 0.000 1.036 187 A CA -0.602 51.521 52.037 0.144 0.000 0.589 187 A CB 1.444 20.494 19.000 0.083 0.000 1.418 187 A HN 0.932 nan 8.150 nan 0.000 0.539 188 H N -1.703 117.378 119.070 0.018 0.000 3.112 188 H HA 0.514 5.070 4.556 0.000 0.000 0.347 188 H C -1.272 174.061 175.328 0.009 0.000 1.188 188 H CA -0.303 55.717 56.048 -0.047 0.000 1.240 188 H CB -0.050 29.582 29.762 -0.218 0.000 1.920 188 H HN 1.470 nan 8.280 nan 0.000 0.535 189 W N 2.532 123.807 121.300 -0.042 0.000 2.237 189 W HA 0.585 5.245 4.660 0.000 0.000 0.335 189 W C -1.323 175.156 176.519 -0.068 0.000 1.230 189 W CA -0.999 56.294 57.345 -0.087 0.000 1.253 189 W CB 0.735 30.175 29.460 -0.032 0.000 1.129 189 W HN 0.312 nan 8.180 nan 0.000 0.590 190 V N 3.559 123.516 119.914 0.073 0.000 2.439 190 V HA 0.137 4.257 4.120 0.000 0.000 0.277 190 V C -0.342 175.815 176.094 0.106 0.000 1.008 190 V CA -0.849 61.459 62.300 0.013 0.000 0.846 190 V CB 0.578 32.363 31.823 -0.064 0.000 1.031 190 V HN 0.737 nan 8.190 nan 0.000 0.441 191 Q N 2.933 122.841 119.800 0.180 0.000 2.323 191 Q HA 0.676 5.016 4.340 0.000 0.000 0.257 191 Q C -0.052 175.995 176.000 0.078 0.000 1.022 191 Q CA 0.034 55.923 55.803 0.142 0.000 0.919 191 Q CB 1.158 30.006 28.738 0.184 0.000 1.220 191 Q HN 0.954 nan 8.270 nan 0.000 0.427 192 A N 2.453 125.305 122.820 0.053 0.000 2.485 192 A HA 0.666 4.986 4.320 0.000 0.000 0.292 192 A C -0.824 176.780 177.584 0.032 0.000 1.147 192 A CA -0.754 51.306 52.037 0.038 0.000 0.750 192 A CB 1.588 20.605 19.000 0.028 0.000 1.331 192 A HN 0.728 nan 8.150 nan 0.000 0.419 193 S N 0.102 115.820 115.700 0.029 0.000 2.439 193 S HA 0.284 4.754 4.470 0.000 0.000 0.282 193 S C 0.811 175.427 174.600 0.027 0.000 1.170 193 S CA -0.381 57.835 58.200 0.027 0.000 1.054 193 S CB 0.989 64.204 63.200 0.025 0.000 0.956 193 S HN 0.827 nan 8.310 nan 0.000 0.490 194 R N 2.522 123.039 120.500 0.028 0.000 2.159 194 R HA -0.169 4.171 4.340 0.000 0.000 0.237 194 R C 1.911 178.227 176.300 0.027 0.000 1.131 194 R CA 1.658 57.775 56.100 0.029 0.000 0.982 194 R CB -0.303 30.017 30.300 0.034 0.000 0.868 194 R HN 0.872 nan 8.270 nan 0.000 0.453 195 Q N -0.425 119.391 119.800 0.026 0.000 2.045 195 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 195 Q C 2.063 178.076 176.000 0.022 0.000 0.991 195 Q CA 2.198 58.015 55.803 0.024 0.000 0.851 195 Q CB -0.103 28.648 28.738 0.022 0.000 0.911 195 Q HN 0.239 nan 8.270 nan 0.000 0.418 196 V N 0.130 120.058 119.914 0.024 0.000 2.591 196 V HA -0.169 3.951 4.120 0.000 0.000 0.249 196 V C 2.179 178.289 176.094 0.027 0.000 1.053 196 V CA 0.929 63.244 62.300 0.025 0.000 1.068 196 V CB -0.448 31.391 31.823 0.027 0.000 0.689 196 V HN 0.392 nan 8.190 nan 0.000 0.462 197 M N 0.337 119.953 119.600 0.027 0.000 2.106 197 M HA -0.187 4.293 4.480 0.000 0.000 0.259 197 M C 1.658 177.973 176.300 0.025 0.000 1.068 197 M CA 1.782 57.098 55.300 0.027 0.000 1.100 197 M CB -0.932 31.683 32.600 0.025 0.000 1.351 197 M HN 0.390 nan 8.290 nan 0.000 0.404 198 D N -0.299 120.115 120.400 0.022 0.000 2.340 198 D HA -0.040 4.600 4.640 0.000 0.000 0.220 198 D C 0.804 177.115 176.300 0.018 0.000 1.039 198 D CA 0.426 54.438 54.000 0.020 0.000 0.866 198 D CB -0.058 40.753 40.800 0.018 0.000 0.913 198 D HN 0.326 nan 8.370 nan 0.000 0.523 199 D N 0.475 120.886 120.400 0.019 0.000 2.355 199 D HA 0.116 4.756 4.640 0.000 0.000 0.218 199 D C 0.402 176.713 176.300 0.017 0.000 1.004 199 D CA 0.343 54.353 54.000 0.017 0.000 0.880 199 D CB 0.614 41.424 40.800 0.017 0.000 0.911 199 D HN 0.045 nan 8.370 nan 0.000 0.528 200 A N 0.445 123.278 122.820 0.021 0.000 2.550 200 A HA 0.442 4.762 4.320 0.000 0.000 0.282 200 A C -2.221 175.378 177.584 0.026 0.000 1.071 200 A CA -0.938 51.112 52.037 0.022 0.000 0.838 200 A CB 1.411 20.427 19.000 0.026 0.000 1.361 200 A HN -0.223 nan 8.150 nan 0.000 0.408 201 P HA -0.169 nan 4.420 nan 0.000 0.216 201 P C 1.708 179.024 177.300 0.027 0.000 1.153 201 P CA 1.568 64.682 63.100 0.022 0.000 0.848 201 P CB -0.061 31.649 31.700 0.017 0.000 0.787 202 M N -2.457 117.160 119.600 0.028 0.000 2.659 202 M HA 0.071 4.551 4.480 0.000 0.000 0.243 202 M C 1.575 177.908 176.300 0.055 0.000 1.111 202 M CA 1.171 56.492 55.300 0.035 0.000 1.070 202 M CB -0.820 31.795 32.600 0.025 0.000 1.525 202 M HN -0.096 nan 8.290 nan 0.000 0.517 203 L N 1.533 122.791 121.223 0.058 0.000 2.044 203 L HA -0.087 4.253 4.340 0.000 0.000 0.205 203 L C 2.593 179.524 176.870 0.102 0.000 1.075 203 L CA 1.978 56.871 54.840 0.088 0.000 0.747 203 L CB -0.959 41.142 42.059 0.070 0.000 0.903 203 L HN 0.495 nan 8.230 nan 0.000 0.435 204 Q N -1.073 118.762 119.800 0.059 0.000 2.297 204 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 204 Q C 2.270 178.289 176.000 0.032 0.000 0.981 204 Q CA 1.547 57.370 55.803 0.034 0.000 0.876 204 Q CB -0.128 28.623 28.738 0.021 0.000 0.921 204 Q HN 0.653 nan 8.270 nan 0.000 0.446 205 S N -0.735 114.999 115.700 0.058 0.000 2.370 205 S HA -0.210 4.260 4.470 0.000 0.000 0.226 205 S C 1.622 176.276 174.600 0.090 0.000 1.033 205 S CA 1.372 59.609 58.200 0.061 0.000 1.011 205 S CB -0.409 62.830 63.200 0.065 0.000 0.852 205 S HN 0.707 nan 8.310 nan 0.000 0.457 206 Y N 1.905 122.206 120.300 0.002 0.000 2.176 206 Y HA 0.086 4.636 4.550 0.000 0.000 0.291 206 Y C 1.860 177.763 175.900 0.005 0.000 1.122 206 Y CA 1.319 59.419 58.100 -0.000 0.000 1.128 206 Y CB -0.767 37.690 38.460 -0.006 0.000 1.005 206 Y HN 0.270 nan 8.280 nan 0.000 0.509 207 I N 0.802 121.194 120.570 -0.296 0.000 2.185 207 I HA -0.423 3.747 4.170 0.000 0.000 0.246 207 I C 2.000 177.964 176.117 -0.255 0.000 1.088 207 I CA 1.975 63.059 61.300 -0.359 0.000 1.347 207 I CB -0.663 37.263 38.000 -0.123 0.000 1.041 207 I HN 0.293 nan 8.210 nan 0.000 0.415 208 N N 0.981 119.600 118.700 -0.135 0.000 2.084 208 N HA -0.163 4.577 4.740 0.000 0.000 0.190 208 N C 1.604 177.070 175.510 -0.075 0.000 1.030 208 N CA 1.319 54.322 53.050 -0.079 0.000 0.849 208 N CB -0.250 38.218 38.487 -0.032 0.000 1.012 208 N HN 0.296 nan 8.380 nan 0.000 0.423 209 N N 0.207 118.862 118.700 -0.075 0.000 2.188 209 N HA -0.132 4.608 4.740 0.000 0.000 0.184 209 N C 1.650 177.132 175.510 -0.047 0.000 1.018 209 N CA 0.563 53.596 53.050 -0.027 0.000 0.858 209 N CB -0.156 38.346 38.487 0.026 0.000 0.989 209 N HN 0.161 nan 8.380 nan 0.000 0.426 210 R N 1.490 121.862 120.500 -0.214 0.000 2.127 210 R HA 0.032 4.372 4.340 0.000 0.000 0.238 210 R C 2.012 178.300 176.300 -0.020 0.000 1.134 210 R CA 0.930 56.914 56.100 -0.193 0.000 0.975 210 R CB -0.426 29.587 30.300 -0.478 0.000 0.865 210 R HN 0.256 nan 8.270 nan 0.000 0.447 211 L N -1.014 120.200 121.223 -0.016 0.000 2.127 211 L HA -0.014 4.326 4.340 0.000 0.000 0.203 211 L C 2.226 179.173 176.870 0.129 0.000 1.080 211 L CA 0.544 55.440 54.840 0.093 0.000 0.768 211 L CB -0.485 41.565 42.059 -0.015 0.000 0.924 211 L HN 0.130 nan 8.230 nan 0.000 0.444 212 M N -0.713 118.931 119.600 0.073 0.000 2.195 212 M HA -0.268 4.212 4.480 0.000 0.000 0.260 212 M C 2.347 178.701 176.300 0.091 0.000 1.066 212 M CA 2.032 57.375 55.300 0.071 0.000 1.089 212 M CB -0.941 31.693 32.600 0.057 0.000 1.377 212 M HN 0.247 nan 8.290 nan 0.000 0.411 213 Y N 0.530 120.826 120.300 -0.007 0.000 2.269 213 Y HA 0.046 4.596 4.550 0.000 0.000 0.294 213 Y C 2.411 178.286 175.900 -0.041 0.000 1.120 213 Y CA 1.612 59.699 58.100 -0.022 0.000 1.159 213 Y CB -0.590 37.857 38.460 -0.021 0.000 1.024 213 Y HN 0.217 nan 8.280 nan 0.000 0.532 214 G N 0.180 109.036 108.800 0.094 0.000 2.470 214 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 214 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 214 G C 1.527 176.306 174.900 -0.201 0.000 1.121 214 G CA 1.026 46.072 45.100 -0.090 0.000 0.766 214 G HN 0.423 nan 8.290 nan 0.000 0.553 215 L N 1.170 122.372 121.223 -0.035 0.000 2.027 215 L HA 0.238 4.578 4.340 0.000 0.000 0.206 215 L C 2.995 179.804 176.870 -0.101 0.000 1.074 215 L CA 2.116 56.953 54.840 -0.005 0.000 0.745 215 L CB -0.673 41.427 42.059 0.067 0.000 0.898 215 L HN 0.189 nan 8.230 nan 0.000 0.433 216 A N -0.879 121.840 122.820 -0.168 0.000 1.930 216 A HA -0.152 4.168 4.320 0.000 0.000 0.217 216 A C 2.209 179.637 177.584 -0.258 0.000 1.175 216 A CA 1.659 53.563 52.037 -0.221 0.000 0.627 216 A CB -0.902 17.921 19.000 -0.295 0.000 0.815 216 A HN 0.458 nan 8.150 nan 0.000 0.443 217 L N -0.572 120.457 121.223 -0.323 0.000 2.046 217 L HA -0.093 4.247 4.340 0.000 0.000 0.208 217 L C 2.125 178.888 176.870 -0.179 0.000 1.077 217 L CA 1.939 56.621 54.840 -0.263 0.000 0.747 217 L CB -0.330 41.585 42.059 -0.239 0.000 0.896 217 L HN 0.122 nan 8.230 nan 0.000 0.432 218 K N -0.263 120.032 120.400 -0.176 0.000 2.217 218 K HA -0.158 4.162 4.320 0.000 0.000 0.202 218 K C 1.990 178.532 176.600 -0.095 0.000 1.051 218 K CA 1.084 57.290 56.287 -0.136 0.000 0.952 218 K CB 0.048 32.456 32.500 -0.154 0.000 0.736 218 K HN 0.570 nan 8.250 nan 0.000 0.453 219 E N 1.195 121.335 120.200 -0.100 0.000 2.031 219 E HA -0.179 4.171 4.350 0.000 0.000 0.193 219 E C 1.282 177.836 176.600 -0.076 0.000 0.994 219 E CA 1.244 57.598 56.400 -0.077 0.000 0.800 219 E CB 0.097 29.746 29.700 -0.085 0.000 0.752 219 E HN 0.290 nan 8.360 nan 0.000 0.447 220 E N -0.574 119.566 120.200 -0.099 0.000 2.338 220 E HA -0.088 4.262 4.350 0.000 0.000 0.197 220 E C 1.781 178.341 176.600 -0.067 0.000 1.007 220 E CA 0.479 56.826 56.400 -0.089 0.000 0.849 220 E CB 0.012 29.644 29.700 -0.114 0.000 0.774 220 E HN 0.427 nan 8.360 nan 0.000 0.506 221 G N 0.619 109.378 108.800 -0.069 0.000 2.511 221 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 221 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 221 G C 1.359 176.240 174.900 -0.032 0.000 1.133 221 G CA 0.188 45.256 45.100 -0.052 0.000 0.792 221 G HN 0.171 nan 8.290 nan 0.000 0.539 222 Q N -0.834 118.950 119.800 -0.028 0.000 2.353 222 Q HA 0.322 4.662 4.340 0.000 0.000 0.240 222 Q C 2.348 178.349 176.000 0.002 0.000 0.868 222 Q CA -0.304 55.494 55.803 -0.009 0.000 0.944 222 Q CB 0.268 29.003 28.738 -0.006 0.000 1.104 222 Q HN 0.363 nan 8.270 nan 0.000 0.531 223 L N 0.505 121.723 121.223 -0.008 0.000 2.083 223 L HA -0.182 4.158 4.340 0.000 0.000 0.209 223 L C 2.167 179.057 176.870 0.032 0.000 1.083 223 L CA 0.893 55.737 54.840 0.007 0.000 0.752 223 L CB -0.222 41.826 42.059 -0.018 0.000 0.899 223 L HN 0.241 nan 8.230 nan 0.000 0.433 224 L N -0.973 120.260 121.223 0.017 0.000 2.202 224 L HA 0.134 4.474 4.340 0.000 0.000 0.205 224 L C 0.500 177.383 176.870 0.022 0.000 1.083 224 L CA 1.284 56.141 54.840 0.027 0.000 0.790 224 L CB 0.005 42.073 42.059 0.015 0.000 0.942 224 L HN 0.201 nan 8.230 nan 0.000 0.452 225 N N 0.770 119.477 118.700 0.013 0.000 2.573 225 N HA 0.533 5.273 4.740 0.000 0.000 0.262 225 N C -0.667 174.850 175.510 0.012 0.000 1.029 225 N CA 0.050 53.106 53.050 0.010 0.000 0.882 225 N CB 1.619 40.108 38.487 0.003 0.000 1.204 225 N HN 0.216 nan 8.380 nan 0.000 0.519 226 G N 0.544 109.355 108.800 0.019 0.000 2.687 226 G HA2 0.194 4.154 3.960 0.000 0.000 0.301 226 G HA3 0.194 4.154 3.960 0.000 0.000 0.301 226 G C 0.233 175.146 174.900 0.022 0.000 1.416 226 G CA -0.373 44.741 45.100 0.023 0.000 1.005 226 G HN 0.206 nan 8.290 nan 0.000 0.509 227 D N 1.522 121.934 120.400 0.020 0.000 2.084 227 D HA 0.015 4.655 4.640 0.000 0.000 0.196 227 D C 1.926 178.240 176.300 0.024 0.000 0.985 227 D CA 2.229 56.240 54.000 0.019 0.000 0.826 227 D CB 0.279 41.090 40.800 0.018 0.000 0.978 227 D HN 1.008 nan 8.370 nan 0.000 0.456 228 G N 0.159 108.977 108.800 0.029 0.000 2.151 228 G HA2 -0.176 3.784 3.960 0.000 0.000 0.140 228 G HA3 -0.176 3.784 3.960 0.000 0.000 0.140 228 G C 0.407 175.326 174.900 0.032 0.000 1.020 228 G CA 0.417 45.538 45.100 0.036 0.000 0.688 228 G HN 0.445 nan 8.290 nan 0.000 0.500 229 T N -0.773 113.797 114.554 0.028 0.000 2.810 229 T HA 0.535 4.885 4.350 0.000 0.000 0.277 229 T C 2.041 176.757 174.700 0.027 0.000 0.973 229 T CA 0.961 63.076 62.100 0.025 0.000 0.949 229 T CB 0.670 69.551 68.868 0.022 0.000 1.075 229 T HN 0.906 nan 8.240 nan 0.000 0.537 230 G N 0.291 109.106 108.800 0.025 0.000 2.501 230 G HA2 -0.124 3.836 3.960 0.000 0.000 0.220 230 G HA3 -0.124 3.836 3.960 0.000 0.000 0.220 230 G C 1.060 175.977 174.900 0.028 0.000 1.114 230 G CA 0.722 45.837 45.100 0.025 0.000 0.757 230 G HN 0.742 nan 8.290 nan 0.000 0.559 231 D N -0.116 120.301 120.400 0.029 0.000 2.369 231 D HA 0.019 4.659 4.640 0.000 0.000 0.231 231 D C 0.963 177.282 176.300 0.031 0.000 0.967 231 D CA 0.059 54.078 54.000 0.032 0.000 0.905 231 D CB 0.084 40.905 40.800 0.035 0.000 1.044 231 D HN 0.138 nan 8.370 nan 0.000 0.487 232 N N 0.830 119.547 118.700 0.029 0.000 2.366 232 N HA 0.346 5.086 4.740 0.000 0.000 0.277 232 N C 0.219 175.748 175.510 0.032 0.000 1.275 232 N CA -0.046 53.021 53.050 0.028 0.000 0.964 232 N CB 1.145 39.647 38.487 0.026 0.000 1.167 232 N HN 0.019 nan 8.380 nan 0.000 0.568 233 L N -0.372 120.872 121.223 0.035 0.000 2.250 233 L HA 0.340 4.680 4.340 0.000 0.000 0.252 233 L C 0.169 177.077 176.870 0.063 0.000 1.054 233 L CA -0.755 54.113 54.840 0.046 0.000 0.856 233 L CB 1.526 43.608 42.059 0.038 0.000 1.443 233 L HN 0.460 nan 8.230 nan 0.000 0.427 234 E N 0.298 120.556 120.200 0.097 0.000 2.003 234 E HA 0.270 4.620 4.350 0.000 0.000 0.279 234 E C 0.034 176.724 176.600 0.151 0.000 1.132 234 E CA -0.275 56.197 56.400 0.121 0.000 0.888 234 E CB 0.734 30.542 29.700 0.180 0.000 1.056 234 E HN 0.627 nan 8.360 nan 0.000 0.399 235 G N 3.147 111.989 108.800 0.069 0.000 2.699 235 G HA2 -0.007 3.953 3.960 0.000 0.000 0.246 235 G HA3 -0.007 3.953 3.960 0.000 0.000 0.246 235 G C 0.832 175.739 174.900 0.011 0.000 1.219 235 G CA -0.462 44.670 45.100 0.054 0.000 0.866 235 G HN 0.645 nan 8.290 nan 0.000 0.572 236 L N 0.263 121.504 121.223 0.030 0.000 2.095 236 L HA -0.050 4.290 4.340 0.000 0.000 0.204 236 L C 2.436 179.288 176.870 -0.030 0.000 1.080 236 L CA 0.597 55.439 54.840 0.003 0.000 0.759 236 L CB -0.286 41.823 42.059 0.082 0.000 0.914 236 L HN 0.443 nan 8.230 nan 0.000 0.439 237 N N 0.401 119.095 118.700 -0.010 0.000 2.443 237 N HA -0.175 4.565 4.740 0.000 0.000 0.184 237 N C 1.718 177.209 175.510 -0.032 0.000 1.037 237 N CA 0.913 53.954 53.050 -0.016 0.000 0.896 237 N CB -0.005 38.477 38.487 -0.008 0.000 0.959 237 N HN 0.228 nan 8.380 nan 0.000 0.442 238 K N 1.113 121.485 120.400 -0.047 0.000 2.128 238 K HA 0.027 4.347 4.320 0.000 0.000 0.202 238 K C 1.180 177.726 176.600 -0.090 0.000 1.050 238 K CA 0.501 56.756 56.287 -0.054 0.000 0.966 238 K CB 0.040 32.514 32.500 -0.044 0.000 0.759 238 K HN 0.038 nan 8.250 nan 0.000 0.454 239 V N -1.000 118.817 119.914 -0.160 0.000 3.110 239 V HA 0.600 4.720 4.120 0.000 0.000 0.368 239 V C 0.293 176.292 176.094 -0.158 0.000 1.332 239 V CA -0.341 61.828 62.300 -0.217 0.000 1.287 239 V CB -0.592 30.940 31.823 -0.485 0.000 1.277 239 V HN 0.212 nan 8.190 nan 0.000 0.502 240 A N 0.121 122.888 122.820 -0.089 0.000 2.263 240 A HA 0.890 5.210 4.320 0.000 0.000 0.318 240 A C 0.208 177.779 177.584 -0.021 0.000 1.111 240 A CA -0.509 51.498 52.037 -0.050 0.000 0.901 240 A CB 1.276 20.263 19.000 -0.022 0.000 1.280 240 A HN 0.420 nan 8.150 nan 0.000 0.503 241 T N 1.276 115.832 114.554 0.003 0.000 2.864 241 T HA 0.574 4.924 4.350 0.000 0.000 0.299 241 T C 0.093 174.821 174.700 0.047 0.000 1.011 241 T CA 0.248 62.364 62.100 0.026 0.000 0.975 241 T CB 0.946 69.835 68.868 0.035 0.000 0.962 241 T HN 1.175 nan 8.240 nan 0.000 0.448 242 A N 3.042 125.888 122.820 0.043 0.000 2.555 242 A HA 0.262 4.582 4.320 0.000 0.000 0.233 242 A C 0.004 177.652 177.584 0.107 0.000 1.060 242 A CA -0.072 52.004 52.037 0.065 0.000 0.759 242 A CB -0.243 18.779 19.000 0.036 0.000 0.995 242 A HN 0.820 nan 8.150 nan 0.000 0.506 243 Y N 1.279 121.597 120.300 0.030 0.000 2.610 243 Y HA 0.183 4.733 4.550 0.000 0.000 0.332 243 Y C 0.334 176.252 175.900 0.031 0.000 1.201 243 Y CA 0.047 58.181 58.100 0.056 0.000 1.465 243 Y CB 0.389 38.914 38.460 0.109 0.000 1.283 243 Y HN 0.714 nan 8.280 nan 0.000 0.563 244 D N 4.447 124.515 120.400 -0.554 0.000 2.483 244 D HA 0.122 4.762 4.640 0.000 0.000 0.220 244 D C 0.822 176.500 176.300 -1.037 0.000 1.173 244 D CA 0.218 53.879 54.000 -0.566 0.000 0.964 244 D CB 0.510 41.149 40.800 -0.269 0.000 1.046 244 D HN 0.762 nan 8.370 nan 0.000 0.517 245 T N 0.634 114.646 114.554 -0.903 0.000 2.778 245 T HA -0.239 4.111 4.350 0.000 0.000 0.269 245 T C 2.029 176.531 174.700 -0.331 0.000 1.050 245 T CA 1.578 63.309 62.100 -0.616 0.000 1.137 245 T CB -0.265 68.476 68.868 -0.211 0.000 0.860 245 T HN 0.541 nan 8.240 nan 0.000 0.468 246 S N 1.641 117.185 115.700 -0.260 0.000 2.488 246 S HA -0.024 4.446 4.470 0.000 0.000 0.246 246 S C 1.484 175.996 174.600 -0.146 0.000 0.992 246 S CA 0.672 58.778 58.200 -0.158 0.000 0.963 246 S CB -0.851 62.278 63.200 -0.119 0.000 0.754 246 S HN 0.520 nan 8.310 nan 0.000 0.519 247 L N 1.450 122.560 121.223 -0.188 0.000 2.715 247 L HA 0.276 4.616 4.340 0.000 0.000 0.238 247 L C 0.372 177.057 176.870 -0.309 0.000 1.212 247 L CA -0.312 54.443 54.840 -0.143 0.000 1.017 247 L CB -0.681 41.369 42.059 -0.015 0.000 1.269 247 L HN 0.225 nan 8.230 nan 0.000 0.452 248 N N 0.731 119.278 118.700 -0.255 0.000 2.489 248 N HA 0.667 5.407 4.740 0.000 0.000 0.284 248 N C -0.413 175.001 175.510 -0.160 0.000 1.158 248 N CA -0.092 52.781 53.050 -0.296 0.000 0.965 248 N CB 2.211 40.624 38.487 -0.123 0.000 1.195 248 N HN 0.079 nan 8.380 nan 0.000 0.506 249 A N 0.077 122.846 122.820 -0.086 0.000 2.423 249 A HA 0.604 4.924 4.320 0.000 0.000 0.304 249 A C -0.389 177.202 177.584 0.011 0.000 1.104 249 A CA -0.598 51.432 52.037 -0.012 0.000 0.757 249 A CB 0.730 19.751 19.000 0.036 0.000 1.313 249 A HN 0.481 nan 8.150 nan 0.000 0.423 250 T N 0.931 115.489 114.554 0.006 0.000 2.851 250 T HA 0.478 4.828 4.350 0.000 0.000 0.298 250 T C 1.092 175.802 174.700 0.016 0.000 0.977 250 T CA 1.283 63.389 62.100 0.009 0.000 1.126 250 T CB 0.696 69.566 68.868 0.002 0.000 0.916 250 T HN 2.158 nan 8.240 nan 0.000 0.529 251 G N 3.163 111.975 108.800 0.019 0.000 2.171 251 G HA2 -0.163 3.797 3.960 0.000 0.000 0.238 251 G HA3 -0.163 3.797 3.960 0.000 0.000 0.238 251 G C -0.288 174.628 174.900 0.026 0.000 1.039 251 G CA -0.129 44.982 45.100 0.018 0.000 0.759 251 G HN 0.910 nan 8.290 nan 0.000 0.501 252 D N -0.025 120.400 120.400 0.041 0.000 2.326 252 D HA 0.778 5.418 4.640 0.000 0.000 0.251 252 D C 0.748 177.073 176.300 0.042 0.000 1.023 252 D CA 0.185 54.220 54.000 0.058 0.000 0.966 252 D CB 1.332 42.209 40.800 0.128 0.000 1.156 252 D HN 0.580 nan 8.370 nan 0.000 0.494 253 T N -2.935 111.639 114.554 0.033 0.000 2.718 253 T HA 0.431 4.781 4.350 0.000 0.000 0.267 253 T C 1.103 175.812 174.700 0.014 0.000 0.957 253 T CA -0.861 61.255 62.100 0.026 0.000 1.025 253 T CB 1.291 70.171 68.868 0.019 0.000 1.355 253 T HN 0.306 nan 8.240 nan 0.000 0.572 254 R N -0.186 120.333 120.500 0.031 0.000 2.115 254 R HA 0.106 4.446 4.340 0.000 0.000 0.230 254 R C 2.606 178.904 176.300 -0.002 0.000 1.111 254 R CA 1.182 57.286 56.100 0.007 0.000 0.976 254 R CB -0.755 29.677 30.300 0.221 0.000 0.870 254 R HN 0.732 nan 8.270 nan 0.000 0.445 255 A N 1.171 124.015 122.820 0.041 0.000 2.014 255 A HA -0.142 4.178 4.320 0.000 0.000 0.218 255 A C 1.174 178.788 177.584 0.050 0.000 1.163 255 A CA 1.593 53.668 52.037 0.063 0.000 0.652 255 A CB -0.149 18.865 19.000 0.022 0.000 0.808 255 A HN 0.182 nan 8.150 nan 0.000 0.449 256 D N -0.005 120.380 120.400 -0.025 0.000 2.120 256 D HA -0.017 4.623 4.640 0.000 0.000 0.202 256 D C 1.684 177.834 176.300 -0.250 0.000 0.972 256 D CA 0.915 54.825 54.000 -0.151 0.000 0.837 256 D CB -0.252 40.492 40.800 -0.093 0.000 0.989 256 D HN 0.459 nan 8.370 nan 0.000 0.469 257 I N 1.465 122.012 120.570 -0.039 0.000 2.423 257 I HA -0.199 3.971 4.170 0.000 0.000 0.254 257 I C 2.239 178.234 176.117 -0.203 0.000 1.151 257 I CA 0.852 62.168 61.300 0.027 0.000 1.421 257 I CB -0.519 37.409 38.000 -0.120 0.000 1.079 257 I HN 0.147 nan 8.210 nan 0.000 0.431 258 I N -1.258 119.166 120.570 -0.244 0.000 2.617 258 I HA 0.005 4.175 4.170 0.000 0.000 0.256 258 I C 2.519 178.569 176.117 -0.111 0.000 1.167 258 I CA 1.150 62.292 61.300 -0.263 0.000 1.469 258 I CB -0.486 37.415 38.000 -0.165 0.000 1.098 258 I HN 0.014 nan 8.210 nan 0.000 0.436 259 A N 0.724 123.462 122.820 -0.137 0.000 2.021 259 A HA -0.080 4.240 4.320 0.000 0.000 0.216 259 A C 2.112 179.576 177.584 -0.200 0.000 1.163 259 A CA 0.755 52.628 52.037 -0.273 0.000 0.676 259 A CB -0.912 17.760 19.000 -0.547 0.000 0.818 259 A HN 0.481 nan 8.150 nan 0.000 0.453 260 H N -0.020 118.999 119.070 -0.085 0.000 2.387 260 H HA -0.036 4.520 4.556 0.000 0.000 0.299 260 H C 2.447 177.845 175.328 0.117 0.000 1.090 260 H CA 1.291 57.356 56.048 0.028 0.000 1.332 260 H CB -0.378 29.429 29.762 0.075 0.000 1.386 260 H HN 0.511 nan 8.280 nan 0.000 0.516 261 A N 0.828 123.718 122.820 0.117 0.000 2.067 261 A HA -0.071 4.249 4.320 0.000 0.000 0.219 261 A C 2.585 180.248 177.584 0.132 0.000 1.158 261 A CA 0.742 52.852 52.037 0.122 0.000 0.661 261 A CB -0.657 18.343 19.000 0.001 0.000 0.801 261 A HN 0.308 nan 8.150 nan 0.000 0.452 262 I N -2.075 118.548 120.570 0.088 0.000 2.315 262 I HA -0.224 3.946 4.170 0.000 0.000 0.248 262 I C 2.383 178.569 176.117 0.115 0.000 1.117 262 I CA 1.300 62.645 61.300 0.075 0.000 1.404 262 I CB -0.392 37.610 38.000 0.003 0.000 1.071 262 I HN 0.483 nan 8.210 nan 0.000 0.419 263 Y N 1.723 122.034 120.300 0.019 0.000 2.274 263 Y HA -0.251 4.299 4.550 0.000 0.000 0.290 263 Y C 2.530 178.450 175.900 0.032 0.000 1.145 263 Y CA 1.502 59.614 58.100 0.020 0.000 1.203 263 Y CB -0.409 38.071 38.460 0.032 0.000 0.984 263 Y HN 0.186 nan 8.280 nan 0.000 0.533 264 Q N -0.819 118.974 119.800 -0.012 0.000 2.437 264 Q HA -0.087 4.253 4.340 0.000 0.000 0.210 264 Q C 1.856 177.792 176.000 -0.106 0.000 0.972 264 Q CA 1.003 56.751 55.803 -0.092 0.000 0.903 264 Q CB 0.070 28.847 28.738 0.066 0.000 0.967 264 Q HN 0.413 nan 8.270 nan 0.000 0.486 265 V N -0.393 119.485 119.914 -0.060 0.000 2.871 265 V HA -0.153 3.967 4.120 0.000 0.000 0.256 265 V C 1.920 177.983 176.094 -0.050 0.000 1.082 265 V CA 1.759 64.038 62.300 -0.034 0.000 1.105 265 V CB -0.321 31.509 31.823 0.013 0.000 0.713 265 V HN 0.373 nan 8.190 nan 0.000 0.473 266 T N -0.026 114.444 114.554 -0.139 0.000 2.812 266 T HA -0.130 4.220 4.350 0.000 0.000 0.264 266 T C 1.406 176.005 174.700 -0.169 0.000 1.042 266 T CA 0.978 62.987 62.100 -0.151 0.000 1.140 266 T CB -0.232 68.489 68.868 -0.245 0.000 0.870 266 T HN 0.560 nan 8.240 nan 0.000 0.445 267 E N 1.752 121.794 120.200 -0.263 0.000 2.428 267 E HA 0.012 4.362 4.350 0.000 0.000 0.199 267 E C 1.096 177.611 176.600 -0.141 0.000 1.172 267 E CA 0.241 56.500 56.400 -0.235 0.000 0.941 267 E CB -0.185 29.327 29.700 -0.314 0.000 1.001 267 E HN 0.543 nan 8.360 nan 0.000 0.501 268 S N -1.014 114.665 115.700 -0.035 0.000 2.900 268 S HA 0.114 4.584 4.470 0.000 0.000 0.253 268 S C 0.254 174.985 174.600 0.219 0.000 1.029 268 S CA -0.566 57.684 58.200 0.084 0.000 1.096 268 S CB 0.202 63.443 63.200 0.069 0.000 1.067 268 S HN 0.239 nan 8.310 nan 0.000 0.610 269 E N 0.046 120.304 120.200 0.096 0.000 2.586 269 E HA -0.191 4.159 4.350 0.000 0.000 0.259 269 E C -0.980 175.572 176.600 -0.079 0.000 1.107 269 E CA 0.690 57.099 56.400 0.016 0.000 0.754 269 E CB -1.518 28.177 29.700 -0.008 0.000 1.335 269 E HN 0.649 nan 8.360 nan 0.000 0.411 270 F N -1.021 118.907 119.950 -0.037 0.000 2.640 270 F HA 0.441 4.968 4.527 0.000 0.000 0.324 270 F C 0.681 176.465 175.800 -0.026 0.000 1.077 270 F CA -0.635 57.347 58.000 -0.030 0.000 0.965 270 F CB 1.828 40.806 39.000 -0.037 0.000 1.351 270 F HN -0.267 nan 8.300 nan 0.000 0.487 271 S N 0.250 116.075 115.700 0.209 0.000 2.687 271 S HA 0.785 5.255 4.470 0.000 0.000 0.283 271 S C -0.354 174.323 174.600 0.129 0.000 1.170 271 S CA -0.678 57.596 58.200 0.123 0.000 1.008 271 S CB 1.544 64.798 63.200 0.090 0.000 1.026 271 S HN 0.724 nan 8.310 nan 0.000 0.541 272 A N 0.728 123.609 122.820 0.101 0.000 2.287 272 A HA 0.693 5.013 4.320 0.000 0.000 0.273 272 A C 0.926 178.591 177.584 0.136 0.000 1.091 272 A CA -0.189 51.911 52.037 0.106 0.000 0.817 272 A CB 0.804 19.868 19.000 0.107 0.000 1.069 272 A HN 0.723 nan 8.150 nan 0.000 0.492 273 S N -0.542 115.272 115.700 0.190 0.000 3.952 273 S HA 0.493 4.963 4.470 0.000 0.000 0.211 273 S C 0.706 175.448 174.600 0.236 0.000 1.098 273 S CA 0.818 59.156 58.200 0.230 0.000 0.954 273 S CB -0.225 63.159 63.200 0.306 0.000 1.222 273 S HN 1.543 nan 8.310 nan 0.000 0.585 274 G N 0.681 109.705 108.800 0.373 0.000 2.816 274 G HA2 0.740 4.700 3.960 0.000 0.000 0.288 274 G HA3 0.740 4.700 3.960 0.000 0.000 0.288 274 G C -1.646 173.381 174.900 0.211 0.000 1.334 274 G CA -0.688 44.499 45.100 0.146 0.000 0.978 274 G HN 0.448 nan 8.290 nan 0.000 0.493 275 I N -0.312 120.292 120.570 0.057 0.000 2.656 275 I HA 0.450 4.620 4.170 0.000 0.000 0.292 275 I C -0.964 175.158 176.117 0.007 0.000 1.144 275 I CA -1.008 60.354 61.300 0.103 0.000 1.038 275 I CB 2.541 40.619 38.000 0.130 0.000 1.244 275 I HN 0.146 nan 8.210 nan 0.000 0.420 276 V N 6.511 126.467 119.914 0.070 0.000 2.588 276 V HA 0.630 4.750 4.120 0.000 0.000 0.304 276 V C -0.463 175.709 176.094 0.130 0.000 1.042 276 V CA -0.406 61.913 62.300 0.031 0.000 0.877 276 V CB 1.979 33.803 31.823 0.001 0.000 0.996 276 V HN 0.471 nan 8.190 nan 0.000 0.425 277 L N 2.466 123.744 121.223 0.092 0.000 2.510 277 L HA 0.572 4.912 4.340 0.000 0.000 0.252 277 L C -0.133 176.800 176.870 0.105 0.000 1.091 277 L CA -0.570 54.374 54.840 0.175 0.000 0.888 277 L CB 1.448 43.660 42.059 0.254 0.000 1.507 277 L HN 0.579 nan 8.230 nan 0.000 0.407 278 N N 0.618 119.395 118.700 0.128 0.000 2.472 278 N HA 0.223 4.963 4.740 0.000 0.000 0.277 278 N C -2.106 173.469 175.510 0.108 0.000 1.081 278 N CA -1.454 51.644 53.050 0.079 0.000 0.973 278 N CB 2.155 40.677 38.487 0.057 0.000 1.105 278 N HN 0.271 nan 8.380 nan 0.000 0.470 279 P HA -0.161 nan 4.420 nan 0.000 0.216 279 P C 1.146 178.557 177.300 0.184 0.000 1.154 279 P CA 1.354 64.530 63.100 0.126 0.000 0.865 279 P CB 0.248 31.979 31.700 0.051 0.000 0.789 280 R N 0.116 120.673 120.500 0.096 0.000 2.073 280 R HA -0.115 4.225 4.340 0.000 0.000 0.234 280 R C 1.913 178.267 176.300 0.091 0.000 1.134 280 R CA 1.840 57.984 56.100 0.074 0.000 0.952 280 R CB -1.455 28.855 30.300 0.016 0.000 0.850 280 R HN 0.139 nan 8.270 nan 0.000 0.433 281 D N -0.563 119.861 120.400 0.041 0.000 2.097 281 D HA -0.238 4.402 4.640 0.000 0.000 0.195 281 D C 1.668 178.012 176.300 0.074 0.000 0.989 281 D CA 1.329 55.290 54.000 -0.064 0.000 0.827 281 D CB -0.538 40.158 40.800 -0.173 0.000 0.966 281 D HN 0.430 nan 8.370 nan 0.000 0.456 282 W N 1.915 123.223 121.300 0.013 0.000 2.350 282 W HA -0.236 4.424 4.660 0.000 0.000 0.289 282 W C 1.968 178.518 176.519 0.051 0.000 1.215 282 W CA 1.237 58.609 57.345 0.045 0.000 1.236 282 W CB -0.532 28.958 29.460 0.050 0.000 1.130 282 W HN 0.130 nan 8.180 nan 0.000 0.541 283 H N 1.288 120.346 119.070 -0.021 0.000 2.387 283 H HA -0.143 4.413 4.556 0.000 0.000 0.299 283 H C 1.997 177.212 175.328 -0.189 0.000 1.090 283 H CA 2.531 58.498 56.048 -0.136 0.000 1.332 283 H CB -0.483 29.275 29.762 -0.008 0.000 1.386 283 H HN 0.058 nan 8.280 nan 0.000 0.516 284 N N 0.098 118.723 118.700 -0.125 0.000 2.216 284 N HA -0.096 4.644 4.740 0.000 0.000 0.183 284 N C 2.102 177.526 175.510 -0.143 0.000 1.017 284 N CA 1.236 54.205 53.050 -0.136 0.000 0.861 284 N CB -0.029 38.426 38.487 -0.053 0.000 0.986 284 N HN 0.424 nan 8.380 nan 0.000 0.428 285 I N 1.711 122.188 120.570 -0.155 0.000 2.069 285 I HA -0.288 3.882 4.170 0.000 0.000 0.237 285 I C 2.464 178.487 176.117 -0.158 0.000 1.053 285 I CA 1.411 62.660 61.300 -0.085 0.000 1.311 285 I CB -0.539 37.382 38.000 -0.133 0.000 1.030 285 I HN 0.055 nan 8.210 nan 0.000 0.398 286 A N 0.676 123.076 122.820 -0.701 0.000 1.986 286 A HA -0.130 4.190 4.320 0.000 0.000 0.220 286 A C 1.893 179.277 177.584 -0.334 0.000 1.171 286 A CA 1.387 52.826 52.037 -0.997 0.000 0.640 286 A CB -0.856 17.570 19.000 -0.956 0.000 0.811 286 A HN 0.472 nan 8.150 nan 0.000 0.451 287 L N 0.407 121.517 121.223 -0.187 0.000 3.001 287 L HA 0.297 4.637 4.340 0.000 0.000 0.234 287 L C -0.603 176.240 176.870 -0.044 0.000 1.321 287 L CA -0.351 54.487 54.840 -0.003 0.000 1.138 287 L CB -0.284 41.681 42.059 -0.156 0.000 1.503 287 L HN 0.248 nan 8.230 nan 0.000 0.487 288 L N 0.537 121.816 121.223 0.094 0.000 2.322 288 L HA 0.494 4.834 4.340 0.000 0.000 0.279 288 L C -0.058 176.723 176.870 -0.148 0.000 1.036 288 L CA -0.417 54.419 54.840 -0.007 0.000 0.807 288 L CB 1.698 43.804 42.059 0.079 0.000 1.226 288 L HN 0.228 nan 8.230 nan 0.000 0.433 289 K N 0.419 120.699 120.400 -0.199 0.000 2.409 289 K HA 0.427 4.747 4.320 0.000 0.000 0.252 289 K C -1.271 175.256 176.600 -0.122 0.000 1.036 289 K CA -0.941 55.214 56.287 -0.220 0.000 0.871 289 K CB 1.832 34.147 32.500 -0.308 0.000 1.374 289 K HN 0.615 nan 8.250 nan 0.000 0.459 290 D N -1.067 119.275 120.400 -0.097 0.000 2.507 290 D HA 0.114 4.754 4.640 0.000 0.000 0.280 290 D C 0.509 176.776 176.300 -0.054 0.000 1.219 290 D CA -0.535 53.427 54.000 -0.063 0.000 1.085 290 D CB 0.306 41.078 40.800 -0.048 0.000 1.134 290 D HN 0.274 nan 8.370 nan 0.000 0.583 291 N N -0.348 118.331 118.700 -0.037 0.000 2.381 291 N HA -0.106 4.634 4.740 0.000 0.000 0.182 291 N C 0.899 176.391 175.510 -0.029 0.000 1.025 291 N CA 0.743 53.776 53.050 -0.029 0.000 0.888 291 N CB -0.026 38.450 38.487 -0.020 0.000 0.965 291 N HN 0.455 nan 8.380 nan 0.000 0.438 292 E N -0.328 119.854 120.200 -0.031 0.000 2.400 292 E HA 0.113 4.463 4.350 0.000 0.000 0.195 292 E C 0.929 177.509 176.600 -0.034 0.000 1.012 292 E CA 0.220 56.604 56.400 -0.026 0.000 0.875 292 E CB 0.158 29.847 29.700 -0.018 0.000 0.859 292 E HN 0.315 nan 8.360 nan 0.000 0.498 293 G N 1.648 110.415 108.800 -0.054 0.000 2.288 293 G HA2 -0.173 3.787 3.960 0.000 0.000 0.205 293 G HA3 -0.173 3.787 3.960 0.000 0.000 0.205 293 G C -0.213 174.638 174.900 -0.081 0.000 1.071 293 G CA -0.447 44.606 45.100 -0.079 0.000 0.788 293 G HN -0.051 nan 8.290 nan 0.000 0.491 294 R N -0.651 119.801 120.500 -0.080 0.000 2.599 294 R HA 0.518 4.858 4.340 0.000 0.000 0.295 294 R C -0.035 176.237 176.300 -0.048 0.000 0.963 294 R CA -0.894 55.191 56.100 -0.026 0.000 0.883 294 R CB 0.882 31.189 30.300 0.011 0.000 1.171 294 R HN 0.214 nan 8.270 nan 0.000 0.450 295 Y N 1.975 122.277 120.300 0.004 0.000 2.511 295 Y HA -0.053 4.497 4.550 0.000 0.000 0.347 295 Y C 1.985 177.866 175.900 -0.033 0.000 1.257 295 Y CA 0.542 58.659 58.100 0.028 0.000 1.469 295 Y CB 0.565 39.074 38.460 0.081 0.000 1.353 295 Y HN 0.522 nan 8.280 nan 0.000 0.617 296 I N 0.092 120.692 120.570 0.050 0.000 2.364 296 I HA -0.178 3.992 4.170 0.000 0.000 0.241 296 I C 1.330 177.266 176.117 -0.302 0.000 1.082 296 I CA 0.575 61.705 61.300 -0.283 0.000 1.401 296 I CB -0.244 37.343 38.000 -0.689 0.000 1.126 296 I HN 0.504 nan 8.210 nan 0.000 0.429 297 F N 1.786 121.733 119.950 -0.005 0.000 2.546 297 F HA 0.252 4.779 4.527 0.000 0.000 0.298 297 F C 1.423 177.209 175.800 -0.023 0.000 1.120 297 F CA 0.445 58.410 58.000 -0.059 0.000 1.456 297 F CB -1.300 37.663 39.000 -0.063 0.000 1.088 297 F HN 0.210 nan 8.300 nan 0.000 0.572 298 G N -0.526 108.389 108.800 0.192 0.000 2.566 298 G HA2 0.192 4.152 3.960 0.000 0.000 0.599 298 G HA3 0.192 4.152 3.960 0.000 0.000 0.599 298 G C 0.108 175.020 174.900 0.021 0.000 1.292 298 G CA -0.945 44.217 45.100 0.102 0.000 0.922 298 G HN 0.565 nan 8.290 nan 0.000 0.514 299 G N -0.567 108.214 108.800 -0.032 0.000 2.651 299 G HA2 0.531 4.491 3.960 0.000 0.000 0.260 299 G HA3 0.531 4.491 3.960 0.000 0.000 0.260 299 G C -0.590 174.229 174.900 -0.134 0.000 1.216 299 G CA 0.107 45.122 45.100 -0.141 0.000 0.913 299 G HN 0.583 nan 8.290 nan 0.000 0.535 300 P HA -0.140 nan 4.420 nan 0.000 0.217 300 P C 1.989 179.255 177.300 -0.056 0.000 1.148 300 P CA 0.927 63.931 63.100 -0.161 0.000 0.828 300 P CB 0.229 31.825 31.700 -0.173 0.000 0.783 301 Q N -0.343 119.437 119.800 -0.034 0.000 2.030 301 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 301 Q C 1.114 177.140 176.000 0.043 0.000 0.986 301 Q CA 1.323 57.127 55.803 0.001 0.000 0.843 301 Q CB -1.058 27.678 28.738 -0.003 0.000 0.904 301 Q HN 0.169 nan 8.270 nan 0.000 0.420 302 A N 0.549 123.400 122.820 0.051 0.000 2.539 302 A HA 0.411 4.731 4.320 0.000 0.000 0.306 302 A C -0.851 176.832 177.584 0.166 0.000 1.392 302 A CA 0.035 52.116 52.037 0.073 0.000 1.060 302 A CB -0.775 18.254 19.000 0.047 0.000 1.134 302 A HN 0.245 nan 8.150 nan 0.000 0.542 303 F N 1.737 121.668 119.950 -0.031 0.000 2.660 303 F HA 0.293 4.820 4.527 0.000 0.000 0.320 303 F C 0.870 176.660 175.800 -0.016 0.000 1.099 303 F CA 0.193 58.173 58.000 -0.032 0.000 1.061 303 F CB 1.167 40.131 39.000 -0.061 0.000 1.300 303 F HN 0.529 nan 8.300 nan 0.000 0.479 304 T N 0.490 114.875 114.554 -0.282 0.000 3.234 304 T HA 0.489 4.839 4.350 0.000 0.000 0.235 304 T C 0.669 175.354 174.700 -0.025 0.000 0.971 304 T CA 0.858 62.897 62.100 -0.101 0.000 1.292 304 T CB 0.562 69.347 68.868 -0.138 0.000 0.994 304 T HN 0.599 nan 8.240 nan 0.000 0.412 305 S N -0.069 115.488 115.700 -0.237 0.000 4.438 305 S HA 0.270 4.740 4.470 0.000 0.000 0.233 305 S C -1.530 173.039 174.600 -0.051 0.000 1.080 305 S CA -0.613 57.600 58.200 0.022 0.000 1.101 305 S CB -0.186 63.032 63.200 0.030 0.000 1.989 305 S HN 0.383 nan 8.310 nan 0.000 0.546 306 N N 2.120 120.805 118.700 -0.024 0.000 2.949 306 N HA 0.484 5.224 4.740 0.000 0.000 0.243 306 N C -0.967 174.491 175.510 -0.086 0.000 1.113 306 N CA 0.114 53.121 53.050 -0.070 0.000 0.980 306 N CB 0.509 38.879 38.487 -0.196 0.000 1.256 306 N HN 0.545 nan 8.380 nan 0.000 0.508 307 I N 0.774 121.320 120.570 -0.040 0.000 2.913 307 I HA 0.519 4.689 4.170 0.000 0.000 0.302 307 I C -1.665 174.462 176.117 0.016 0.000 1.246 307 I CA -0.898 60.385 61.300 -0.029 0.000 1.010 307 I CB 2.573 40.532 38.000 -0.068 0.000 1.259 307 I HN 0.192 nan 8.210 nan 0.000 0.434 308 M N 6.801 126.414 119.600 0.022 0.000 2.296 308 M HA 0.232 4.712 4.480 0.000 0.000 0.268 308 M C -1.774 174.543 176.300 0.030 0.000 1.048 308 M CA -0.122 55.134 55.300 -0.073 0.000 0.966 308 M CB 1.220 33.838 32.600 0.030 0.000 1.912 308 M HN 0.825 nan 8.290 nan 0.000 0.484 309 W N 3.363 124.703 121.300 0.067 0.000 4.435 309 W HA -0.180 4.480 4.660 0.000 0.000 0.351 309 W C 1.083 177.623 176.519 0.035 0.000 1.319 309 W CA 0.878 58.246 57.345 0.038 0.000 0.791 309 W CB -2.047 27.434 29.460 0.035 0.000 2.419 309 W HN 1.280 nan 8.180 nan 0.000 1.406 310 G N -0.538 108.371 108.800 0.181 0.000 2.155 310 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 310 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 310 G C -0.162 174.805 174.900 0.111 0.000 0.983 310 G CA 0.226 45.398 45.100 0.121 0.000 0.676 310 G HN 0.418 nan 8.290 nan 0.000 0.528 311 L N -0.138 121.161 121.223 0.127 0.000 2.381 311 L HA 0.478 4.818 4.340 0.000 0.000 0.268 311 L C -2.241 174.667 176.870 0.064 0.000 0.997 311 L CA -2.526 52.380 54.840 0.110 0.000 0.818 311 L CB 2.380 44.534 42.059 0.159 0.000 1.310 311 L HN -0.178 nan 8.230 nan 0.000 0.416 312 P HA 0.081 nan 4.420 nan 0.000 0.268 312 P C -1.152 176.112 177.300 -0.060 0.000 1.208 312 P CA -0.124 62.957 63.100 -0.031 0.000 0.777 312 P CB 0.747 32.420 31.700 -0.043 0.000 0.875 313 V N 2.658 122.483 119.914 -0.149 0.000 2.577 313 V HA 0.278 4.398 4.120 0.000 0.000 0.303 313 V C -0.322 175.565 176.094 -0.345 0.000 1.042 313 V CA -0.542 61.603 62.300 -0.258 0.000 0.872 313 V CB 2.324 33.883 31.823 -0.440 0.000 0.998 313 V HN 0.152 nan 8.190 nan 0.000 0.423 314 V N 6.128 125.866 119.914 -0.293 0.000 2.276 314 V HA 0.326 4.446 4.120 0.000 0.000 0.268 314 V C -2.578 173.364 176.094 -0.253 0.000 1.032 314 V CA -1.635 60.504 62.300 -0.269 0.000 0.810 314 V CB 1.457 33.154 31.823 -0.211 0.000 1.060 314 V HN 0.729 nan 8.190 nan 0.000 0.446 315 P HA 0.233 nan 4.420 nan 0.000 0.263 315 P C 0.097 177.319 177.300 -0.130 0.000 1.601 315 P CA 0.360 63.317 63.100 -0.238 0.000 1.161 315 P CB 0.115 31.582 31.700 -0.388 0.000 1.730 316 T N 2.443 116.943 114.554 -0.089 0.000 2.909 316 T HA 0.180 4.530 4.350 0.000 0.000 0.286 316 T C 1.350 176.029 174.700 -0.036 0.000 1.002 316 T CA -0.627 61.433 62.100 -0.067 0.000 1.074 316 T CB 1.349 70.170 68.868 -0.078 0.000 0.984 316 T HN 0.232 nan 8.240 nan 0.000 0.495 317 K N 1.243 121.624 120.400 -0.033 0.000 2.504 317 K HA 0.055 4.375 4.320 0.000 0.000 0.195 317 K C 2.134 178.721 176.600 -0.021 0.000 1.036 317 K CA 0.403 56.678 56.287 -0.020 0.000 0.984 317 K CB -0.031 32.456 32.500 -0.021 0.000 0.788 317 K HN 0.589 nan 8.250 nan 0.000 0.488 318 A N 1.171 123.973 122.820 -0.030 0.000 1.968 318 A HA -0.115 4.205 4.320 0.000 0.000 0.217 318 A C 1.289 178.867 177.584 -0.010 0.000 1.169 318 A CA 0.627 52.647 52.037 -0.027 0.000 0.638 318 A CB -0.109 18.868 19.000 -0.038 0.000 0.812 318 A HN 0.200 nan 8.150 nan 0.000 0.446 319 Q N 0.529 120.329 119.800 0.001 0.000 2.297 319 Q HA 0.519 4.859 4.340 0.000 0.000 0.267 319 Q C 0.025 176.040 176.000 0.024 0.000 1.006 319 Q CA 0.400 56.216 55.803 0.022 0.000 0.896 319 Q CB 0.610 29.377 28.738 0.048 0.000 1.186 319 Q HN 0.487 nan 8.270 nan 0.000 0.392 320 A N 3.561 126.394 122.820 0.020 0.000 2.448 320 A HA 0.509 4.829 4.320 0.000 0.000 0.239 320 A C -0.143 177.459 177.584 0.029 0.000 1.080 320 A CA 0.149 52.196 52.037 0.017 0.000 0.779 320 A CB -0.092 18.914 19.000 0.010 0.000 1.026 320 A HN 0.967 nan 8.150 nan 0.000 0.499 321 A N 0.438 123.269 122.820 0.019 0.000 2.491 321 A HA 0.493 4.813 4.320 0.000 0.000 0.261 321 A C 1.527 179.128 177.584 0.030 0.000 1.101 321 A CA 0.712 52.757 52.037 0.012 0.000 0.772 321 A CB -1.006 17.993 19.000 -0.000 0.000 1.043 321 A HN 2.746 nan 8.150 nan 0.000 0.501 322 G N 2.451 111.273 108.800 0.036 0.000 2.175 322 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 322 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 322 G C 0.338 175.387 174.900 0.247 0.000 0.982 322 G CA 0.443 45.635 45.100 0.153 0.000 0.641 322 G HN 1.184 nan 8.290 nan 0.000 0.527 323 T N 0.471 115.110 114.554 0.141 0.000 2.945 323 T HA 0.793 5.143 4.350 0.000 0.000 0.286 323 T C -0.480 174.304 174.700 0.140 0.000 1.025 323 T CA 0.293 62.380 62.100 -0.023 0.000 1.039 323 T CB 1.792 70.641 68.868 -0.032 0.000 1.068 323 T HN 1.177 nan 8.240 nan 0.000 0.497 324 F N -1.713 118.325 119.950 0.147 0.000 2.703 324 F HA 0.718 5.245 4.527 0.000 0.000 0.308 324 F C -1.002 174.868 175.800 0.116 0.000 1.126 324 F CA -1.011 57.074 58.000 0.142 0.000 0.959 324 F CB 0.890 40.004 39.000 0.189 0.000 1.297 324 F HN 0.456 nan 8.300 nan 0.000 0.441 325 T N 1.931 116.704 114.554 0.365 0.000 2.912 325 T HA 0.785 5.135 4.350 0.000 0.000 0.299 325 T C -1.181 173.726 174.700 0.344 0.000 1.052 325 T CA -0.729 61.548 62.100 0.295 0.000 0.996 325 T CB 2.193 71.194 68.868 0.221 0.000 1.070 325 T HN 0.676 nan 8.240 nan 0.000 0.465 326 V N 0.444 120.545 119.914 0.311 0.000 3.130 326 V HA 1.052 5.172 4.120 0.000 0.000 0.310 326 V C 0.314 176.473 176.094 0.107 0.000 1.158 326 V CA -0.573 61.912 62.300 0.309 0.000 1.029 326 V CB 2.099 34.052 31.823 0.216 0.000 1.057 326 V HN 1.297 nan 8.190 nan 0.000 0.436 327 G N 0.265 109.072 108.800 0.010 0.000 2.315 327 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 327 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 327 G C -0.362 174.311 174.900 -0.379 0.000 1.300 327 G CA -0.012 44.808 45.100 -0.467 0.000 0.843 327 G HN 1.237 nan 8.290 nan 0.000 0.527 328 G N -0.315 108.243 108.800 -0.402 0.000 4.420 328 G HA2 0.483 4.443 3.960 0.000 0.000 0.299 328 G HA3 0.483 4.443 3.960 0.000 0.000 0.299 328 G C 0.897 175.719 174.900 -0.130 0.000 1.343 328 G CA -0.173 44.856 45.100 -0.118 0.000 1.272 328 G HN 0.398 nan 8.290 nan 0.000 0.610 329 F N 1.618 121.563 119.950 -0.009 0.000 2.085 329 F HA -0.286 4.241 4.527 0.000 0.000 0.299 329 F C 2.678 178.466 175.800 -0.021 0.000 1.096 329 F CA 1.658 59.644 58.000 -0.023 0.000 1.227 329 F CB -0.187 38.801 39.000 -0.020 0.000 0.983 329 F HN 0.442 nan 8.300 nan 0.000 0.482 330 D N 0.064 120.587 120.400 0.204 0.000 2.271 330 D HA -0.242 4.398 4.640 0.000 0.000 0.207 330 D C 1.656 178.004 176.300 0.080 0.000 0.983 330 D CA 1.840 55.907 54.000 0.111 0.000 0.878 330 D CB -0.474 40.386 40.800 0.101 0.000 0.920 330 D HN 0.420 nan 8.370 nan 0.000 0.479 331 M N -0.924 118.725 119.600 0.082 0.000 2.251 331 M HA 0.339 4.819 4.480 0.000 0.000 0.308 331 M C 1.852 178.139 176.300 -0.021 0.000 0.967 331 M CA 0.035 55.392 55.300 0.095 0.000 1.103 331 M CB 1.045 33.800 32.600 0.258 0.000 1.815 331 M HN 0.038 nan 8.290 nan 0.000 0.623 332 A N 0.771 123.517 122.820 -0.124 0.000 2.099 332 A HA 0.181 4.501 4.320 0.000 0.000 0.206 332 A C 0.888 178.500 177.584 0.047 0.000 1.464 332 A CA 0.711 52.611 52.037 -0.228 0.000 0.603 332 A CB -0.561 18.241 19.000 -0.330 0.000 1.056 332 A HN 0.298 nan 8.150 nan 0.000 0.492 333 S N 0.227 115.951 115.700 0.039 0.000 2.489 333 S HA 0.513 4.983 4.470 0.000 0.000 0.291 333 S C -0.262 174.320 174.600 -0.031 0.000 1.151 333 S CA -0.575 57.650 58.200 0.042 0.000 1.082 333 S CB 1.226 64.401 63.200 -0.041 0.000 1.019 333 S HN 0.624 nan 8.310 nan 0.000 0.492 334 Q N 0.846 120.573 119.800 -0.122 0.000 2.572 334 Q HA 0.861 5.201 4.340 0.000 0.000 0.284 334 Q C -1.422 174.202 176.000 -0.627 0.000 1.091 334 Q CA -1.018 54.589 55.803 -0.327 0.000 0.840 334 Q CB 1.112 29.627 28.738 -0.372 0.000 1.433 334 Q HN 0.383 nan 8.270 nan 0.000 0.471 335 V N 0.315 119.808 119.914 -0.701 0.000 2.735 335 V HA 0.519 4.639 4.120 0.000 0.000 0.310 335 V C -1.555 174.097 176.094 -0.737 0.000 1.061 335 V CA -0.699 61.193 62.300 -0.680 0.000 0.913 335 V CB 1.534 33.177 31.823 -0.301 0.000 1.005 335 V HN 0.775 nan 8.190 nan 0.000 0.428 336 W N 1.399 122.690 121.300 -0.016 0.000 2.587 336 W HA 0.652 5.312 4.660 0.000 0.000 0.324 336 W C -0.655 175.861 176.519 -0.004 0.000 1.040 336 W CA -0.740 56.606 57.345 0.001 0.000 1.222 336 W CB 0.804 30.270 29.460 0.009 0.000 1.381 336 W HN 0.373 nan 8.180 nan 0.000 0.483 337 D N 2.470 122.983 120.400 0.189 0.000 2.280 337 D HA 0.176 4.816 4.640 0.000 0.000 0.236 337 D C 0.999 177.364 176.300 0.108 0.000 1.082 337 D CA -0.591 53.476 54.000 0.112 0.000 0.834 337 D CB 2.193 43.030 40.800 0.062 0.000 1.100 337 D HN 0.331 nan 8.370 nan 0.000 0.486 338 R N 2.558 123.110 120.500 0.087 0.000 2.057 338 R HA 0.161 4.501 4.340 0.000 0.000 0.224 338 R C 0.374 176.702 176.300 0.047 0.000 1.136 338 R CA 0.942 57.080 56.100 0.064 0.000 0.968 338 R CB 0.206 30.538 30.300 0.053 0.000 0.863 338 R HN 0.490 nan 8.270 nan 0.000 0.433 339 M N 1.327 120.952 119.600 0.041 0.000 2.259 339 M HA 0.295 4.775 4.480 0.000 0.000 0.304 339 M C -1.352 174.965 176.300 0.029 0.000 1.019 339 M CA -0.864 54.455 55.300 0.032 0.000 0.922 339 M CB 1.684 34.300 32.600 0.027 0.000 1.600 339 M HN 0.084 nan 8.290 nan 0.000 0.433 340 D N 2.716 123.132 120.400 0.025 0.000 2.352 340 D HA 0.134 4.774 4.640 0.000 0.000 0.238 340 D C -0.016 176.294 176.300 0.017 0.000 1.286 340 D CA 0.200 54.212 54.000 0.020 0.000 0.923 340 D CB 0.712 41.523 40.800 0.019 0.000 1.146 340 D HN 0.750 nan 8.370 nan 0.000 0.471 341 A N 1.031 123.858 122.820 0.013 0.000 2.785 341 A HA 0.296 4.616 4.320 0.000 0.000 0.294 341 A C 0.065 177.655 177.584 0.011 0.000 1.597 341 A CA 0.071 52.115 52.037 0.012 0.000 1.283 341 A CB -0.619 18.387 19.000 0.009 0.000 1.088 341 A HN 0.313 nan 8.150 nan 0.000 0.568 342 T N 1.617 116.177 114.554 0.010 0.000 2.856 342 T HA 0.512 4.862 4.350 0.000 0.000 0.283 342 T C -0.132 174.570 174.700 0.003 0.000 1.008 342 T CA -0.412 61.693 62.100 0.008 0.000 0.997 342 T CB 1.611 70.485 68.868 0.010 0.000 0.992 342 T HN 0.264 nan 8.240 nan 0.000 0.454 343 V N 2.979 122.892 119.914 -0.001 0.000 2.532 343 V HA 0.503 4.623 4.120 0.000 0.000 0.295 343 V C -0.083 176.008 176.094 -0.004 0.000 1.041 343 V CA -0.715 61.579 62.300 -0.009 0.000 0.926 343 V CB 1.598 33.410 31.823 -0.018 0.000 0.992 343 V HN 0.871 nan 8.190 nan 0.000 0.457 344 E N 2.575 122.772 120.200 -0.004 0.000 2.260 344 E HA 0.502 4.852 4.350 0.000 0.000 0.266 344 E C -1.421 175.180 176.600 0.002 0.000 0.887 344 E CA -0.500 55.901 56.400 0.001 0.000 0.777 344 E CB 2.569 32.273 29.700 0.005 0.000 1.205 344 E HN 0.425 nan 8.360 nan 0.000 0.414 345 V N 2.219 122.136 119.914 0.004 0.000 2.644 345 V HA 0.434 4.554 4.120 0.000 0.000 0.295 345 V C -0.020 176.082 176.094 0.014 0.000 1.053 345 V CA -0.304 62.000 62.300 0.008 0.000 0.987 345 V CB 1.678 33.505 31.823 0.008 0.000 1.006 345 V HN 0.770 nan 8.190 nan 0.000 0.472 346 S N 3.820 119.530 115.700 0.018 0.000 2.571 346 S HA 0.517 4.987 4.470 0.000 0.000 0.284 346 S C -0.109 174.510 174.600 0.033 0.000 1.128 346 S CA -0.922 57.292 58.200 0.023 0.000 0.970 346 S CB 1.661 64.872 63.200 0.019 0.000 1.039 346 S HN 0.618 nan 8.310 nan 0.000 0.485 347 R N 1.015 121.542 120.500 0.046 0.000 2.335 347 R HA 0.261 4.601 4.340 0.000 0.000 0.223 347 R C -0.417 175.944 176.300 0.102 0.000 0.940 347 R CA 0.262 56.404 56.100 0.070 0.000 1.086 347 R CB 0.063 30.407 30.300 0.074 0.000 1.073 347 R HN 0.682 nan 8.270 nan 0.000 0.504 348 E N 0.990 121.232 120.200 0.070 0.000 2.278 348 E HA 0.162 4.512 4.350 0.000 0.000 0.272 348 E C -1.722 174.887 176.600 0.016 0.000 0.890 348 E CA -0.796 55.646 56.400 0.070 0.000 0.770 348 E CB 1.906 31.666 29.700 0.099 0.000 1.212 348 E HN 0.182 nan 8.360 nan 0.000 0.415 349 D N 2.563 122.950 120.400 -0.021 0.000 2.104 349 D HA 0.048 4.688 4.640 0.000 0.000 0.144 349 D C 0.457 176.702 176.300 -0.093 0.000 1.137 349 D CA -0.649 53.319 54.000 -0.054 0.000 1.014 349 D CB 0.396 41.163 40.800 -0.054 0.000 2.540 349 D HN 0.595 nan 8.370 nan 0.000 0.548 350 R N 1.550 121.988 120.500 -0.103 0.000 3.738 350 R HA -0.343 3.997 4.340 0.000 0.000 0.392 350 R C -0.823 175.361 176.300 -0.192 0.000 0.449 350 R CA 1.954 57.974 56.100 -0.132 0.000 0.983 350 R CB -1.975 28.251 30.300 -0.122 0.000 0.754 350 R HN 0.447 nan 8.270 nan 0.000 0.469 351 D N 1.950 122.250 120.400 -0.166 0.000 2.499 351 D HA 0.367 5.007 4.640 0.000 0.000 0.225 351 D C -0.078 176.128 176.300 -0.158 0.000 1.124 351 D CA -0.282 53.605 54.000 -0.188 0.000 0.938 351 D CB 0.754 41.478 40.800 -0.125 0.000 1.014 351 D HN 0.299 nan 8.370 nan 0.000 0.517 352 N N 0.492 119.060 118.700 -0.221 0.000 3.039 352 N HA -0.004 4.736 4.740 0.000 0.000 0.231 352 N C 1.239 176.721 175.510 -0.046 0.000 1.053 352 N CA 0.014 53.013 53.050 -0.086 0.000 1.191 352 N CB -0.033 38.457 38.487 0.004 0.000 1.597 352 N HN 0.285 nan 8.380 nan 0.000 0.585 353 F N 1.397 121.346 119.950 -0.002 0.000 2.772 353 F HA 0.279 4.806 4.527 0.000 0.000 0.302 353 F C 1.031 176.830 175.800 -0.001 0.000 1.225 353 F CA -0.089 57.911 58.000 -0.001 0.000 1.429 353 F CB -0.518 38.481 39.000 -0.002 0.000 1.104 353 F HN -0.206 nan 8.300 nan 0.000 0.550 354 V N -0.124 119.651 119.914 -0.233 0.000 3.523 354 V HA 0.146 4.266 4.120 0.000 0.000 0.255 354 V C 1.297 177.351 176.094 -0.066 0.000 1.226 354 V CA 0.572 62.766 62.300 -0.177 0.000 1.092 354 V CB -0.130 31.520 31.823 -0.288 0.000 0.817 354 V HN 0.379 nan 8.190 nan 0.000 0.458 355 K N -0.618 119.754 120.400 -0.047 0.000 2.608 355 K HA 0.291 4.611 4.320 0.000 0.000 0.209 355 K C 0.135 176.739 176.600 0.007 0.000 1.369 355 K CA 0.075 56.352 56.287 -0.016 0.000 1.029 355 K CB 0.489 32.973 32.500 -0.026 0.000 1.139 355 K HN 0.264 nan 8.250 nan 0.000 0.623 356 N N 0.970 119.683 118.700 0.023 0.000 2.741 356 N HA -0.140 4.600 4.740 0.000 0.000 0.251 356 N C -0.821 174.706 175.510 0.029 0.000 1.112 356 N CA 0.446 53.520 53.050 0.040 0.000 0.750 356 N CB -0.287 38.223 38.487 0.039 0.000 1.119 356 N HN 0.071 nan 8.380 nan 0.000 0.561 357 M N 1.445 121.053 119.600 0.014 0.000 2.261 357 M HA 0.232 4.712 4.480 0.000 0.000 0.349 357 M C -0.030 176.281 176.300 0.019 0.000 1.305 357 M CA -0.101 55.208 55.300 0.015 0.000 1.240 357 M CB 0.088 32.692 32.600 0.006 0.000 1.394 357 M HN 0.192 nan 8.290 nan 0.000 0.438 358 L N 4.882 126.122 121.223 0.028 0.000 2.278 358 L HA 0.301 4.641 4.340 0.000 0.000 0.287 358 L C 0.442 177.331 176.870 0.032 0.000 1.072 358 L CA -0.190 54.668 54.840 0.030 0.000 0.819 358 L CB 0.731 42.808 42.059 0.031 0.000 1.176 358 L HN 0.752 nan 8.230 nan 0.000 0.435 359 T N 3.408 117.982 114.554 0.034 0.000 2.806 359 T HA 0.520 4.870 4.350 0.000 0.000 0.290 359 T C -0.094 174.628 174.700 0.037 0.000 0.966 359 T CA -0.632 61.499 62.100 0.052 0.000 1.060 359 T CB 0.961 69.869 68.868 0.067 0.000 0.927 359 T HN 0.436 nan 8.240 nan 0.000 0.485 360 I N 3.102 123.688 120.570 0.026 0.000 2.460 360 I HA 0.506 4.676 4.170 0.000 0.000 0.298 360 I C -0.723 175.378 176.117 -0.027 0.000 0.989 360 I CA -1.246 60.049 61.300 -0.007 0.000 1.173 360 I CB 1.819 39.800 38.000 -0.031 0.000 1.338 360 I HN 0.484 nan 8.210 nan 0.000 0.456 361 L N 6.925 128.127 121.223 -0.035 0.000 2.404 361 L HA 0.418 4.758 4.340 0.000 0.000 0.272 361 L C -0.951 175.875 176.870 -0.073 0.000 0.980 361 L CA -0.182 54.625 54.840 -0.055 0.000 0.836 361 L CB 1.385 43.448 42.059 0.007 0.000 1.238 361 L HN 0.723 nan 8.230 nan 0.000 0.408 362 C N 6.294 125.510 119.300 -0.140 0.000 2.203 362 C HA 0.655 5.115 4.460 0.000 0.000 0.325 362 C C 0.205 175.176 174.990 -0.032 0.000 1.156 362 C CA -0.347 58.622 59.018 -0.081 0.000 1.597 362 C CB -1.023 26.665 27.740 -0.087 0.000 2.148 362 C HN 0.941 nan 8.230 nan 0.000 0.472 363 E N 4.233 124.431 120.200 -0.004 0.000 2.281 363 E HA 0.826 5.176 4.350 0.000 0.000 0.257 363 E C -1.225 175.388 176.600 0.021 0.000 0.971 363 E CA -0.609 55.803 56.400 0.019 0.000 0.839 363 E CB 1.446 31.160 29.700 0.023 0.000 1.238 363 E HN 0.768 nan 8.360 nan 0.000 0.412 364 E N 0.136 120.351 120.200 0.026 0.000 2.748 364 E HA 0.210 4.560 4.350 0.000 0.000 0.320 364 E C -1.292 175.324 176.600 0.026 0.000 0.996 364 E CA -1.091 55.322 56.400 0.023 0.000 0.835 364 E CB 0.945 30.655 29.700 0.017 0.000 1.265 364 E HN 0.601 nan 8.360 nan 0.000 0.420 365 R N 2.937 123.454 120.500 0.028 0.000 2.387 365 R HA 0.677 5.017 4.340 0.000 0.000 0.314 365 R C -0.699 175.625 176.300 0.039 0.000 0.958 365 R CA -0.747 55.372 56.100 0.032 0.000 0.846 365 R CB 1.100 31.420 30.300 0.032 0.000 1.147 365 R HN 0.523 nan 8.270 nan 0.000 0.447 366 L N -0.562 120.685 121.223 0.041 0.000 2.161 366 L HA 1.015 5.355 4.340 0.000 0.000 0.248 366 L C -0.835 176.079 176.870 0.074 0.000 1.088 366 L CA -1.387 53.487 54.840 0.056 0.000 0.987 366 L CB 0.742 42.819 42.059 0.029 0.000 1.563 366 L HN 0.782 nan 8.230 nan 0.000 0.472 367 A N 0.391 123.273 122.820 0.104 0.000 2.513 367 A HA 0.701 5.021 4.320 0.000 0.000 0.296 367 A C -1.946 175.698 177.584 0.100 0.000 1.052 367 A CA -0.267 51.853 52.037 0.139 0.000 0.714 367 A CB 1.313 20.452 19.000 0.232 0.000 1.279 367 A HN 0.897 nan 8.150 nan 0.000 0.397 368 L N 2.596 123.815 121.223 -0.007 0.000 2.272 368 L HA 0.820 5.160 4.340 0.000 0.000 0.289 368 L C 0.168 176.884 176.870 -0.257 0.000 1.032 368 L CA -0.133 54.597 54.840 -0.182 0.000 0.810 368 L CB 1.094 43.014 42.059 -0.232 0.000 1.205 368 L HN 1.035 nan 8.230 nan 0.000 0.422 369 A N 4.614 127.238 122.820 -0.325 0.000 2.288 369 A HA 0.584 4.904 4.320 0.000 0.000 0.320 369 A C -0.894 176.155 177.584 -0.890 0.000 1.217 369 A CA -0.534 51.239 52.037 -0.441 0.000 0.840 369 A CB 0.210 19.225 19.000 0.025 0.000 1.179 369 A HN 0.779 nan 8.150 nan 0.000 0.504 370 H N 2.226 120.809 119.070 -0.811 0.000 2.467 370 H HA 0.374 4.930 4.556 0.000 0.000 0.326 370 H C -0.524 174.285 175.328 -0.864 0.000 1.094 370 H CA 0.201 55.830 56.048 -0.698 0.000 1.253 370 H CB 1.228 30.728 29.762 -0.437 0.000 1.439 370 H HN 0.780 nan 8.280 nan 0.000 0.479 371 Y N 1.238 121.454 120.300 -0.140 0.000 2.609 371 Y HA 0.142 4.692 4.550 0.000 0.000 0.281 371 Y C 1.072 176.903 175.900 -0.115 0.000 1.132 371 Y CA 0.005 58.038 58.100 -0.112 0.000 1.264 371 Y CB 0.799 39.214 38.460 -0.076 0.000 1.325 371 Y HN 0.245 nan 8.280 nan 0.000 0.514 372 R N 0.953 121.448 120.500 -0.008 0.000 2.468 372 R HA 0.406 4.746 4.340 0.000 0.000 0.302 372 R C -2.787 173.437 176.300 -0.127 0.000 1.041 372 R CA -2.342 53.693 56.100 -0.108 0.000 0.899 372 R CB 0.994 31.146 30.300 -0.247 0.000 1.167 372 R HN -0.120 nan 8.270 nan 0.000 0.483 373 P HA 0.039 nan 4.420 nan 0.000 0.229 373 P C 0.290 177.549 177.300 -0.068 0.000 1.160 373 P CA 0.782 63.817 63.100 -0.107 0.000 0.777 373 P CB 0.581 32.226 31.700 -0.092 0.000 0.814 374 T N -0.871 113.662 114.554 -0.035 0.000 3.014 374 T HA 0.046 4.396 4.350 0.000 0.000 0.263 374 T C 1.719 176.390 174.700 -0.047 0.000 1.078 374 T CA 0.989 63.103 62.100 0.023 0.000 1.135 374 T CB -0.490 68.469 68.868 0.151 0.000 0.895 374 T HN 0.024 nan 8.240 nan 0.000 0.480 375 A N 0.965 123.706 122.820 -0.131 0.000 2.255 375 A HA 0.244 4.564 4.320 0.000 0.000 0.206 375 A C 0.493 177.942 177.584 -0.226 0.000 1.193 375 A CA 0.335 52.252 52.037 -0.202 0.000 0.794 375 A CB -0.417 18.363 19.000 -0.367 0.000 0.794 375 A HN 0.341 nan 8.150 nan 0.000 0.481 376 I N -0.213 120.262 120.570 -0.158 0.000 2.530 376 I HA 0.547 4.717 4.170 0.000 0.000 0.297 376 I C -0.713 175.385 176.117 -0.031 0.000 1.011 376 I CA -1.090 60.132 61.300 -0.131 0.000 1.107 376 I CB 1.413 39.341 38.000 -0.121 0.000 1.285 376 I HN -0.007 nan 8.210 nan 0.000 0.436 377 I N 5.236 125.823 120.570 0.028 0.000 2.571 377 I HA 0.257 4.427 4.170 0.000 0.000 0.286 377 I C -0.516 175.679 176.117 0.130 0.000 1.134 377 I CA -0.564 60.790 61.300 0.090 0.000 1.052 377 I CB 2.022 40.102 38.000 0.134 0.000 1.237 377 I HN 0.555 nan 8.210 nan 0.000 0.435 378 K N 4.592 125.041 120.400 0.083 0.000 2.207 378 K HA 0.960 5.280 4.320 0.000 0.000 0.255 378 K C -0.338 176.221 176.600 -0.068 0.000 0.941 378 K CA -0.680 55.614 56.287 0.012 0.000 0.825 378 K CB 2.643 35.131 32.500 -0.021 0.000 1.119 378 K HN 0.625 nan 8.250 nan 0.000 0.430 379 G N 0.406 108.950 108.800 -0.428 0.000 2.870 379 G HA2 0.670 4.630 3.960 0.000 0.000 0.299 379 G HA3 0.670 4.630 3.960 0.000 0.000 0.299 379 G C -1.260 173.071 174.900 -0.948 0.000 1.324 379 G CA -0.690 44.074 45.100 -0.561 0.000 0.808 379 G HN 0.824 nan 8.290 nan 0.000 0.535 380 T N -2.839 111.387 114.554 -0.547 0.000 2.883 380 T HA 0.625 4.975 4.350 0.000 0.000 0.301 380 T C -1.472 173.337 174.700 0.183 0.000 1.158 380 T CA -0.628 61.353 62.100 -0.199 0.000 1.007 380 T CB 1.958 70.809 68.868 -0.029 0.000 1.186 380 T HN 0.262 nan 8.240 nan 0.000 0.499 381 F N 2.197 122.260 119.950 0.188 0.000 2.405 381 F HA 0.473 5.000 4.527 0.000 0.000 0.358 381 F C 0.675 176.561 175.800 0.144 0.000 1.151 381 F CA -0.120 58.024 58.000 0.240 0.000 1.161 381 F CB 0.606 39.736 39.000 0.216 0.000 1.245 381 F HN 0.550 nan 8.300 nan 0.000 0.545 382 S N 3.025 118.819 115.700 0.157 0.000 2.422 382 S HA 0.616 5.086 4.470 0.000 0.000 0.298 382 S C -0.162 174.514 174.600 0.127 0.000 1.118 382 S CA -0.412 57.867 58.200 0.131 0.000 1.083 382 S CB 1.369 64.625 63.200 0.094 0.000 0.971 382 S HN 0.607 nan 8.310 nan 0.000 0.478 383 S N 0.000 115.783 115.700 0.138 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 0.122 0.000 1.107 383 S CB 0.000 63.304 63.200 0.173 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517