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 2c6e_1_B DATA FIRST_RESID 126 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADXX DATA SEQUENCE XXXXXXXXXX XXXXGTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SS 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 126 Q HA 0.000 nan 4.340 nan 0.000 0.214 126 Q C 0.000 175.807 176.000 -0.321 0.000 1.003 126 Q CA 0.000 55.589 55.803 -0.357 0.000 1.022 126 Q CB 0.000 28.604 28.738 -0.223 0.000 1.108 127 W N 0.798 121.956 121.300 -0.236 0.000 2.513 127 W HA 0.308 4.958 4.660 -0.016 0.000 0.339 127 W C 0.323 176.372 176.519 -0.784 0.000 1.257 127 W CA 0.575 57.679 57.345 -0.403 0.000 1.280 127 W CB 0.237 29.559 29.460 -0.230 0.000 1.214 127 W HN 0.669 nan 8.180 nan 0.000 0.567 128 A N 2.912 125.483 122.820 -0.414 0.000 2.566 128 A HA 0.462 4.771 4.320 -0.018 0.000 0.292 128 A C -0.015 177.367 177.584 -0.336 0.000 1.112 128 A CA -0.835 50.874 52.037 -0.546 0.000 0.707 128 A CB 1.410 20.259 19.000 -0.253 0.000 1.302 128 A HN 0.560 nan 8.150 nan 0.000 0.409 129 L N 0.929 122.047 121.223 -0.175 0.000 2.042 129 L HA -0.026 4.303 4.340 -0.018 0.000 0.210 129 L C 2.633 179.570 176.870 0.111 0.000 1.076 129 L CA 3.360 58.249 54.840 0.082 0.000 0.749 129 L CB -0.760 41.291 42.059 -0.014 0.000 0.893 129 L HN 1.008 nan 8.230 nan 0.000 0.432 130 E N -1.148 119.046 120.200 -0.010 0.000 2.396 130 E HA -0.237 4.103 4.350 -0.018 0.000 0.200 130 E C 1.627 178.174 176.600 -0.089 0.000 1.023 130 E CA 1.400 57.782 56.400 -0.030 0.000 0.857 130 E CB -0.931 28.740 29.700 -0.049 0.000 0.775 130 E HN 0.628 nan 8.360 nan 0.000 0.525 131 D N -1.370 118.908 120.400 -0.204 0.000 2.363 131 D HA 0.145 4.774 4.640 -0.018 0.000 0.220 131 D C -0.422 175.502 176.300 -0.626 0.000 0.994 131 D CA 0.280 54.018 54.000 -0.436 0.000 0.890 131 D CB -0.007 40.463 40.800 -0.551 0.000 0.906 131 D HN 0.499 nan 8.370 nan 0.000 0.530 132 F N 0.327 120.283 119.950 0.011 0.000 2.577 132 F HA 0.373 4.891 4.527 -0.014 0.000 0.318 132 F C 0.559 176.350 175.800 -0.014 0.000 1.065 132 F CA -1.101 56.897 58.000 -0.003 0.000 0.929 132 F CB 1.637 40.625 39.000 -0.020 0.000 1.237 132 F HN -0.431 nan 8.300 nan 0.000 0.468 133 E N 2.321 122.631 120.200 0.183 0.000 2.133 133 E HA 0.470 4.810 4.350 -0.018 0.000 0.274 133 E C -0.910 175.729 176.600 0.065 0.000 0.930 133 E CA -0.483 55.968 56.400 0.085 0.000 0.770 133 E CB 1.870 31.599 29.700 0.048 0.000 1.104 133 E HN 0.442 nan 8.360 nan 0.000 0.403 134 I N 2.390 122.969 120.570 0.016 0.000 2.396 134 I HA 0.303 4.462 4.170 -0.018 0.000 0.292 134 I C 0.906 177.009 176.117 -0.023 0.000 0.999 134 I CA -0.194 61.082 61.300 -0.040 0.000 1.310 134 I CB 1.413 39.317 38.000 -0.160 0.000 1.404 134 I HN 0.551 nan 8.210 nan 0.000 0.496 135 G N 5.128 113.935 108.800 0.012 0.000 3.039 135 G HA2 0.427 4.376 3.960 -0.018 0.000 0.159 135 G HA3 0.427 4.376 3.960 -0.018 0.000 0.159 135 G C -0.433 174.534 174.900 0.111 0.000 1.284 135 G CA -0.818 44.303 45.100 0.036 0.000 0.996 135 G HN 0.691 nan 8.290 nan 0.000 0.592 136 R N 0.644 121.202 120.500 0.097 0.000 2.694 136 R HA 0.300 4.629 4.340 -0.018 0.000 0.268 136 R C -2.445 173.957 176.300 0.171 0.000 1.061 136 R CA -0.857 55.319 56.100 0.127 0.000 1.133 136 R CB 0.441 30.783 30.300 0.070 0.000 1.020 136 R HN 0.213 nan 8.270 nan 0.000 0.475 137 P HA 0.030 nan 4.420 nan 0.000 0.276 137 P C -0.182 177.084 177.300 -0.056 0.000 1.230 137 P CA -0.390 62.672 63.100 -0.062 0.000 0.776 137 P CB 0.916 32.551 31.700 -0.109 0.000 0.888 138 L N 1.966 123.131 121.223 -0.098 0.000 2.416 138 L HA 0.411 4.740 4.340 -0.018 0.000 0.216 138 L C 1.350 178.191 176.870 -0.048 0.000 1.098 138 L CA 0.965 55.792 54.840 -0.022 0.000 0.840 138 L CB -0.854 41.222 42.059 0.029 0.000 0.981 138 L HN 0.675 nan 8.230 nan 0.000 0.462 139 G N -1.910 106.822 108.800 -0.112 0.000 2.519 139 G HA2 0.525 4.474 3.960 -0.018 0.000 0.292 139 G HA3 0.525 4.474 3.960 -0.018 0.000 0.292 139 G C -1.605 173.218 174.900 -0.128 0.000 1.507 139 G CA -0.073 44.973 45.100 -0.090 0.000 0.806 139 G HN -0.011 nan 8.290 nan 0.000 0.523 140 K N -0.301 120.049 120.400 -0.083 0.000 2.502 140 K HA 0.912 5.221 4.320 -0.018 0.000 0.254 140 K C 0.359 176.934 176.600 -0.042 0.000 0.947 140 K CA -0.036 56.208 56.287 -0.071 0.000 0.834 140 K CB 1.660 34.126 32.500 -0.056 0.000 1.112 140 K HN 1.846 nan 8.250 nan 0.000 0.427 141 G N -0.210 108.579 108.800 -0.019 0.000 2.795 141 G HA2 0.557 4.506 3.960 -0.018 0.000 0.267 141 G HA3 0.557 4.506 3.960 -0.018 0.000 0.267 141 G C 1.100 175.999 174.900 -0.003 0.000 1.362 141 G CA 0.439 45.545 45.100 0.011 0.000 1.048 141 G HN 0.897 nan 8.290 nan 0.000 0.547 142 K N -1.173 119.223 120.400 -0.007 0.000 2.137 142 K HA 0.250 4.559 4.320 -0.018 0.000 0.202 142 K C 1.801 178.229 176.600 -0.287 0.000 1.052 142 K CA 1.366 57.530 56.287 -0.204 0.000 0.961 142 K CB -0.597 31.681 32.500 -0.369 0.000 0.741 142 K HN 0.411 nan 8.250 nan 0.000 0.452 143 F N -0.441 119.512 119.950 0.005 0.000 2.776 143 F HA 0.424 4.940 4.527 -0.018 0.000 0.300 143 F C 1.355 177.241 175.800 0.144 0.000 1.116 143 F CA 0.234 58.263 58.000 0.049 0.000 1.375 143 F CB 0.881 39.890 39.000 0.015 0.000 1.109 143 F HN 0.474 nan 8.300 nan 0.000 0.585 144 G N -0.294 108.662 108.800 0.259 0.000 2.344 144 G HA2 0.274 4.223 3.960 -0.018 0.000 0.282 144 G HA3 0.274 4.223 3.960 -0.018 0.000 0.282 144 G C -1.918 173.048 174.900 0.111 0.000 1.281 144 G CA -1.072 44.192 45.100 0.273 0.000 0.877 144 G HN 0.083 nan 8.290 nan 0.000 0.494 145 N N -1.764 116.971 118.700 0.058 0.000 2.405 145 N HA 0.687 5.417 4.740 -0.018 0.000 0.285 145 N C -1.106 174.266 175.510 -0.229 0.000 1.262 145 N CA -0.692 52.270 53.050 -0.148 0.000 0.773 145 N CB 2.710 41.004 38.487 -0.322 0.000 1.490 145 N HN 0.476 nan 8.380 nan 0.000 0.486 146 V N 1.264 120.977 119.914 -0.335 0.000 2.495 146 V HA 0.505 4.614 4.120 -0.018 0.000 0.298 146 V C -1.212 174.662 176.094 -0.367 0.000 1.031 146 V CA -0.550 61.622 62.300 -0.214 0.000 0.871 146 V CB 0.381 32.145 31.823 -0.098 0.000 0.988 146 V HN 0.580 nan 8.190 nan 0.000 0.432 147 Y N 3.022 123.316 120.300 -0.010 0.000 2.524 147 Y HA 0.653 5.193 4.550 -0.017 0.000 0.344 147 Y C -0.078 175.796 175.900 -0.044 0.000 1.012 147 Y CA -1.084 57.007 58.100 -0.014 0.000 1.068 147 Y CB 1.781 40.233 38.460 -0.014 0.000 1.249 147 Y HN 0.559 nan 8.280 nan 0.000 0.468 148 L N 2.272 123.551 121.223 0.093 0.000 2.439 148 L HA 0.722 5.051 4.340 -0.018 0.000 0.269 148 L C -0.326 176.513 176.870 -0.052 0.000 1.179 148 L CA 0.205 54.990 54.840 -0.092 0.000 0.828 148 L CB 0.197 42.150 42.059 -0.177 0.000 1.106 148 L HN 0.760 nan 8.230 nan 0.000 0.467 149 A N 4.972 127.721 122.820 -0.118 0.000 2.609 149 A HA 0.836 5.145 4.320 -0.018 0.000 0.291 149 A C -1.170 176.390 177.584 -0.041 0.000 1.096 149 A CA -0.801 51.205 52.037 -0.051 0.000 0.684 149 A CB 1.299 20.265 19.000 -0.057 0.000 1.282 149 A HN 0.740 nan 8.150 nan 0.000 0.412 150 R N 0.763 121.295 120.500 0.054 0.000 2.574 150 R HA 0.435 4.765 4.340 -0.018 0.000 0.288 150 R C -0.932 175.473 176.300 0.175 0.000 1.004 150 R CA -0.361 55.783 56.100 0.073 0.000 0.895 150 R CB 1.585 31.896 30.300 0.018 0.000 1.191 150 R HN 0.863 nan 8.270 nan 0.000 0.444 151 E N 3.085 123.406 120.200 0.200 0.000 2.344 151 E HA 0.004 4.343 4.350 -0.018 0.000 0.270 151 E C 0.153 176.785 176.600 0.052 0.000 1.021 151 E CA 0.077 56.552 56.400 0.126 0.000 0.887 151 E CB 0.980 30.784 29.700 0.173 0.000 0.997 151 E HN 0.525 nan 8.360 nan 0.000 0.429 152 K N 2.771 123.161 120.400 -0.018 0.000 2.009 152 K HA -0.263 4.046 4.320 -0.018 0.000 0.210 152 K C 1.971 178.566 176.600 -0.007 0.000 1.049 152 K CA 1.493 57.771 56.287 -0.014 0.000 0.929 152 K CB -0.082 32.392 32.500 -0.043 0.000 0.714 152 K HN 0.376 nan 8.250 nan 0.000 0.440 153 Q N 1.484 121.271 119.800 -0.021 0.000 1.985 153 Q HA -0.119 4.210 4.340 -0.018 0.000 0.207 153 Q C 1.031 177.035 176.000 0.007 0.000 0.996 153 Q CA 2.000 57.791 55.803 -0.019 0.000 0.851 153 Q CB -0.339 28.376 28.738 -0.039 0.000 0.921 153 Q HN 0.358 nan 8.270 nan 0.000 0.418 154 S N -0.770 114.950 115.700 0.034 0.000 2.607 154 S HA 0.250 4.709 4.470 -0.018 0.000 0.272 154 S C 0.596 175.246 174.600 0.084 0.000 1.166 154 S CA -0.456 57.779 58.200 0.058 0.000 1.021 154 S CB 0.655 63.900 63.200 0.075 0.000 1.113 154 S HN 0.292 nan 8.310 nan 0.000 0.531 155 K N -0.534 119.935 120.400 0.115 0.000 2.469 155 K HA 0.219 4.528 4.320 -0.018 0.000 0.204 155 K C -0.664 176.026 176.600 0.149 0.000 1.047 155 K CA -0.590 55.758 56.287 0.102 0.000 1.072 155 K CB -0.199 32.343 32.500 0.071 0.000 0.863 155 K HN 0.566 nan 8.250 nan 0.000 0.530 156 F N 2.694 122.657 119.950 0.021 0.000 2.602 156 F HA 0.074 4.590 4.527 -0.019 0.000 0.385 156 F C 0.411 176.227 175.800 0.027 0.000 1.063 156 F CA -0.374 57.639 58.000 0.023 0.000 1.233 156 F CB 0.360 39.366 39.000 0.009 0.000 1.067 156 F HN -0.069 nan 8.300 nan 0.000 0.564 157 I N 7.514 127.764 120.570 -0.534 0.000 2.428 157 I HA 0.296 4.455 4.170 -0.018 0.000 0.289 157 I C -0.149 175.622 176.117 -0.576 0.000 1.019 157 I CA -0.431 60.602 61.300 -0.445 0.000 1.351 157 I CB 0.779 38.571 38.000 -0.347 0.000 1.412 157 I HN 0.573 nan 8.210 nan 0.000 0.513 158 L N 3.618 124.662 121.223 -0.299 0.000 2.828 158 L HA 0.979 5.308 4.340 -0.018 0.000 0.264 158 L C -0.798 176.033 176.870 -0.064 0.000 1.106 158 L CA -0.949 53.827 54.840 -0.106 0.000 0.955 158 L CB 1.413 43.479 42.059 0.011 0.000 1.558 158 L HN 0.487 nan 8.230 nan 0.000 0.386 159 A N 0.708 123.560 122.820 0.054 0.000 2.342 159 A HA 0.855 5.164 4.320 -0.018 0.000 0.323 159 A C -1.438 176.137 177.584 -0.015 0.000 1.125 159 A CA -0.407 51.659 52.037 0.049 0.000 0.785 159 A CB 1.320 20.411 19.000 0.152 0.000 1.221 159 A HN 0.859 nan 8.150 nan 0.000 0.463 160 L N 1.785 122.991 121.223 -0.028 0.000 2.325 160 L HA 0.598 4.928 4.340 -0.018 0.000 0.281 160 L C -0.190 176.697 176.870 0.029 0.000 1.004 160 L CA -0.206 54.591 54.840 -0.072 0.000 0.823 160 L CB 1.401 43.364 42.059 -0.161 0.000 1.236 160 L HN 0.679 nan 8.230 nan 0.000 0.415 161 K N 4.188 124.571 120.400 -0.027 0.000 2.235 161 K HA 0.662 4.971 4.320 -0.018 0.000 0.266 161 K C -1.616 174.920 176.600 -0.107 0.000 0.980 161 K CA -0.656 55.607 56.287 -0.040 0.000 0.849 161 K CB 1.368 33.826 32.500 -0.070 0.000 1.098 161 K HN 0.493 nan 8.250 nan 0.000 0.445 162 V N 6.456 126.312 119.914 -0.097 0.000 2.347 162 V HA 0.374 4.484 4.120 -0.018 0.000 0.280 162 V C -0.407 175.494 176.094 -0.321 0.000 1.021 162 V CA -0.830 61.269 62.300 -0.334 0.000 0.847 162 V CB 0.971 32.640 31.823 -0.256 0.000 0.990 162 V HN 0.677 nan 8.190 nan 0.000 0.444 163 L N 4.811 125.778 121.223 -0.427 0.000 2.329 163 L HA 0.614 4.944 4.340 -0.018 0.000 0.279 163 L C -0.837 175.826 176.870 -0.344 0.000 1.014 163 L CA -0.408 54.299 54.840 -0.221 0.000 0.814 163 L CB 1.717 43.692 42.059 -0.141 0.000 1.257 163 L HN 0.420 nan 8.230 nan 0.000 0.424 164 F N 1.928 121.863 119.950 -0.024 0.000 2.404 164 F HA 0.299 4.816 4.527 -0.017 0.000 0.358 164 F C 1.385 177.201 175.800 0.027 0.000 1.120 164 F CA -0.494 57.499 58.000 -0.011 0.000 1.144 164 F CB 1.013 40.013 39.000 0.001 0.000 1.133 164 F HN 0.435 nan 8.300 nan 0.000 0.495 165 K N 2.286 122.757 120.400 0.118 0.000 2.074 165 K HA -0.239 4.070 4.320 -0.018 0.000 0.209 165 K C 2.157 178.836 176.600 0.133 0.000 1.048 165 K CA 1.580 57.928 56.287 0.102 0.000 0.926 165 K CB -0.157 32.391 32.500 0.080 0.000 0.713 165 K HN 0.773 nan 8.250 nan 0.000 0.444 166 A N 1.089 123.999 122.820 0.149 0.000 1.940 166 A HA -0.269 4.040 4.320 -0.018 0.000 0.219 166 A C 2.130 179.774 177.584 0.100 0.000 1.176 166 A CA 1.886 53.989 52.037 0.110 0.000 0.631 166 A CB -0.499 18.556 19.000 0.092 0.000 0.814 166 A HN 0.325 nan 8.150 nan 0.000 0.446 167 Q N -0.044 119.833 119.800 0.129 0.000 2.123 167 Q HA 0.015 4.344 4.340 -0.018 0.000 0.199 167 Q C 1.779 177.914 176.000 0.225 0.000 0.966 167 Q CA 1.438 57.287 55.803 0.076 0.000 0.845 167 Q CB -0.519 28.217 28.738 -0.004 0.000 0.907 167 Q HN 0.633 nan 8.270 nan 0.000 0.439 168 L N 0.779 122.209 121.223 0.345 0.000 2.017 168 L HA -0.186 4.143 4.340 -0.018 0.000 0.208 168 L C 2.390 179.383 176.870 0.205 0.000 1.073 168 L CA 2.023 57.072 54.840 0.349 0.000 0.745 168 L CB -0.706 41.437 42.059 0.139 0.000 0.894 168 L HN 0.450 nan 8.230 nan 0.000 0.432 169 E N 0.130 120.409 120.200 0.132 0.000 2.358 169 E HA -0.223 4.116 4.350 -0.018 0.000 0.195 169 E C 1.922 178.571 176.600 0.083 0.000 1.010 169 E CA 0.618 57.073 56.400 0.091 0.000 0.856 169 E CB -0.110 29.632 29.700 0.070 0.000 0.795 169 E HN 0.440 nan 8.360 nan 0.000 0.504 170 K N 1.247 121.697 120.400 0.084 0.000 2.167 170 K HA 0.041 4.350 4.320 -0.018 0.000 0.203 170 K C 1.999 178.634 176.600 0.057 0.000 1.052 170 K CA 0.880 57.197 56.287 0.051 0.000 0.956 170 K CB -0.010 32.503 32.500 0.023 0.000 0.735 170 K HN 0.126 nan 8.250 nan 0.000 0.451 171 A N 0.078 122.962 122.820 0.106 0.000 2.208 171 A HA 0.194 4.503 4.320 -0.018 0.000 0.209 171 A C 0.926 178.588 177.584 0.130 0.000 1.161 171 A CA 0.834 52.949 52.037 0.131 0.000 0.782 171 A CB 0.023 19.178 19.000 0.258 0.000 0.816 171 A HN 0.473 nan 8.150 nan 0.000 0.477 172 G N -1.218 107.644 108.800 0.104 0.000 2.500 172 G HA2 0.153 4.102 3.960 -0.018 0.000 0.227 172 G HA3 0.153 4.102 3.960 -0.018 0.000 0.227 172 G C 0.046 174.981 174.900 0.059 0.000 1.157 172 G CA -0.403 44.738 45.100 0.069 0.000 0.945 172 G HN 1.032 nan 8.290 nan 0.000 0.518 173 V N -0.270 119.684 119.914 0.067 0.000 5.882 173 V HA -0.228 3.882 4.120 -0.018 0.000 0.141 173 V C 0.925 177.049 176.094 0.051 0.000 0.736 173 V CA 1.458 63.794 62.300 0.060 0.000 0.507 173 V CB -0.833 31.026 31.823 0.060 0.000 0.396 173 V HN 0.673 nan 8.190 nan 0.000 0.371 174 E N 3.188 123.399 120.200 0.017 0.000 1.909 174 E HA 0.008 4.347 4.350 -0.018 0.000 0.253 174 E C 1.239 177.831 176.600 -0.013 0.000 1.268 174 E CA 0.189 56.573 56.400 -0.026 0.000 0.999 174 E CB -0.023 29.602 29.700 -0.125 0.000 1.072 174 E HN 0.653 nan 8.360 nan 0.000 0.428 175 H N 3.291 122.326 119.070 -0.058 0.000 2.548 175 H HA -0.044 4.501 4.556 -0.017 0.000 0.268 175 H C 1.121 176.405 175.328 -0.075 0.000 0.975 175 H CA 1.092 57.108 56.048 -0.054 0.000 1.195 175 H CB 0.638 30.380 29.762 -0.034 0.000 1.397 175 H HN 0.587 nan 8.280 nan 0.000 0.572 176 Q N -0.074 119.756 119.800 0.050 0.000 2.269 176 Q HA -0.028 4.301 4.340 -0.018 0.000 0.201 176 Q C 2.206 178.142 176.000 -0.107 0.000 0.946 176 Q CA 0.338 56.134 55.803 -0.012 0.000 0.877 176 Q CB -0.133 28.590 28.738 -0.026 0.000 0.963 176 Q HN 0.232 nan 8.270 nan 0.000 0.472 177 L N 1.273 122.405 121.223 -0.153 0.000 2.141 177 L HA -0.062 4.268 4.340 -0.018 0.000 0.209 177 L C 2.043 178.771 176.870 -0.236 0.000 1.094 177 L CA 1.652 56.367 54.840 -0.208 0.000 0.763 177 L CB -0.370 41.548 42.059 -0.236 0.000 0.908 177 L HN 0.250 nan 8.230 nan 0.000 0.437 178 R N -0.533 119.823 120.500 -0.240 0.000 2.066 178 R HA -0.080 4.250 4.340 -0.018 0.000 0.232 178 R C 2.319 178.476 176.300 -0.239 0.000 1.131 178 R CA 1.230 57.158 56.100 -0.286 0.000 0.955 178 R CB -0.197 29.905 30.300 -0.329 0.000 0.851 178 R HN 0.391 nan 8.270 nan 0.000 0.432 179 R N 0.434 120.833 120.500 -0.168 0.000 2.120 179 R HA -0.136 4.193 4.340 -0.018 0.000 0.234 179 R C 2.073 178.303 176.300 -0.118 0.000 1.123 179 R CA 1.138 57.178 56.100 -0.101 0.000 0.975 179 R CB -0.154 30.135 30.300 -0.019 0.000 0.866 179 R HN 0.167 nan 8.270 nan 0.000 0.446 180 E N 0.683 120.798 120.200 -0.142 0.000 2.072 180 E HA -0.105 4.234 4.350 -0.018 0.000 0.191 180 E C 1.952 178.443 176.600 -0.181 0.000 0.985 180 E CA 0.859 57.170 56.400 -0.149 0.000 0.801 180 E CB -0.074 29.530 29.700 -0.160 0.000 0.750 180 E HN -0.003 nan 8.360 nan 0.000 0.452 181 V N 0.881 120.645 119.914 -0.251 0.000 2.343 181 V HA -0.257 3.852 4.120 -0.018 0.000 0.247 181 V C 2.414 178.336 176.094 -0.288 0.000 1.051 181 V CA 2.228 64.332 62.300 -0.327 0.000 1.036 181 V CB -0.544 30.932 31.823 -0.578 0.000 0.654 181 V HN 0.400 nan 8.190 nan 0.000 0.451 182 E N 0.116 120.164 120.200 -0.253 0.000 2.038 182 E HA -0.233 4.106 4.350 -0.018 0.000 0.195 182 E C 2.223 178.709 176.600 -0.191 0.000 1.000 182 E CA 1.944 58.225 56.400 -0.198 0.000 0.803 182 E CB -0.183 29.457 29.700 -0.100 0.000 0.750 182 E HN 0.600 nan 8.360 nan 0.000 0.448 183 I N 0.534 121.045 120.570 -0.099 0.000 2.127 183 I HA -0.290 3.870 4.170 -0.018 0.000 0.241 183 I C 2.781 178.874 176.117 -0.040 0.000 1.075 183 I CA 1.303 62.586 61.300 -0.029 0.000 1.334 183 I CB -0.371 37.611 38.000 -0.030 0.000 1.040 183 I HN 0.199 nan 8.210 nan 0.000 0.405 184 Q N 0.929 120.682 119.800 -0.078 0.000 2.112 184 Q HA -0.208 4.121 4.340 -0.018 0.000 0.206 184 Q C 2.309 178.279 176.000 -0.050 0.000 0.987 184 Q CA 2.258 58.027 55.803 -0.056 0.000 0.858 184 Q CB -0.345 28.340 28.738 -0.089 0.000 0.905 184 Q HN 0.618 nan 8.270 nan 0.000 0.420 185 S N -1.816 113.806 115.700 -0.129 0.000 2.547 185 S HA -0.134 4.325 4.470 -0.018 0.000 0.235 185 S C 0.989 175.544 174.600 -0.074 0.000 0.980 185 S CA 1.131 59.261 58.200 -0.116 0.000 0.941 185 S CB -0.385 62.724 63.200 -0.152 0.000 0.763 185 S HN 0.575 nan 8.310 nan 0.000 0.532 186 H N -0.778 118.340 119.070 0.079 0.000 2.652 186 H HA 0.415 4.960 4.556 -0.018 0.000 0.274 186 H C -0.645 174.761 175.328 0.129 0.000 1.021 186 H CA -0.780 55.324 56.048 0.093 0.000 1.187 186 H CB 0.328 30.134 29.762 0.072 0.000 1.505 186 H HN 0.234 nan 8.280 nan 0.000 0.530 187 L N 1.707 123.071 121.223 0.234 0.000 2.349 187 L HA 0.444 4.773 4.340 -0.018 0.000 0.275 187 L C 0.659 177.661 176.870 0.220 0.000 1.115 187 L CA 0.212 55.230 54.840 0.295 0.000 0.820 187 L CB 0.644 42.857 42.059 0.256 0.000 1.135 187 L HN 0.247 nan 8.230 nan 0.000 0.445 188 R N 2.863 123.501 120.500 0.230 0.000 2.539 188 R HA 0.605 4.934 4.340 -0.018 0.000 0.295 188 R C -1.389 174.824 176.300 -0.145 0.000 1.138 188 R CA -0.705 55.432 56.100 0.062 0.000 0.936 188 R CB 0.787 31.144 30.300 0.094 0.000 1.182 188 R HN 0.785 nan 8.270 nan 0.000 0.459 189 H N 4.579 123.480 119.070 -0.281 0.000 3.086 189 H HA 0.391 4.936 4.556 -0.018 0.000 0.353 189 H C -2.304 172.910 175.328 -0.190 0.000 1.134 189 H CA -1.554 54.261 56.048 -0.387 0.000 1.248 189 H CB 3.061 32.417 29.762 -0.677 0.000 1.878 189 H HN 0.348 nan 8.280 nan 0.000 0.527 190 P HA -0.103 nan 4.420 nan 0.000 0.219 190 P C 0.305 177.661 177.300 0.092 0.000 1.146 190 P CA 0.948 64.016 63.100 -0.054 0.000 0.808 190 P CB 0.560 32.171 31.700 -0.149 0.000 0.779 191 N N -0.170 118.735 118.700 0.341 0.000 2.279 191 N HA 0.213 4.942 4.740 -0.018 0.000 0.226 191 N C 0.222 175.747 175.510 0.026 0.000 1.126 191 N CA 0.104 53.235 53.050 0.134 0.000 0.846 191 N CB 0.732 39.283 38.487 0.106 0.000 1.050 191 N HN 0.311 nan 8.380 nan 0.000 0.502 192 I N 1.273 121.868 120.570 0.042 0.000 2.447 192 I HA 0.169 4.328 4.170 -0.018 0.000 0.287 192 I C -0.405 175.706 176.117 -0.009 0.000 1.023 192 I CA -1.014 60.287 61.300 0.001 0.000 1.083 192 I CB 2.424 40.429 38.000 0.008 0.000 1.245 192 I HN -0.190 nan 8.210 nan 0.000 0.434 193 L N 6.566 127.773 121.223 -0.027 0.000 2.559 193 L HA 0.076 4.405 4.340 -0.018 0.000 0.274 193 L C 0.533 177.351 176.870 -0.085 0.000 1.205 193 L CA 0.490 55.298 54.840 -0.054 0.000 0.907 193 L CB -0.002 42.024 42.059 -0.055 0.000 1.153 193 L HN 0.485 nan 8.230 nan 0.000 0.490 194 R N 4.174 124.585 120.500 -0.148 0.000 2.543 194 R HA 0.336 4.666 4.340 -0.018 0.000 0.277 194 R C -0.913 175.181 176.300 -0.344 0.000 1.074 194 R CA 0.047 55.989 56.100 -0.264 0.000 1.076 194 R CB 0.354 30.394 30.300 -0.434 0.000 0.993 194 R HN 0.723 nan 8.270 nan 0.000 0.459 195 L N 5.936 127.014 121.223 -0.242 0.000 2.295 195 L HA 0.244 4.573 4.340 -0.018 0.000 0.281 195 L C -0.286 176.538 176.870 -0.076 0.000 1.018 195 L CA -0.432 54.325 54.840 -0.138 0.000 0.841 195 L CB 0.785 42.812 42.059 -0.053 0.000 1.218 195 L HN 0.887 nan 8.230 nan 0.000 0.424 196 Y N 4.086 124.466 120.300 0.132 0.000 2.286 196 Y HA 0.154 4.694 4.550 -0.017 0.000 0.293 196 Y C 1.539 177.583 175.900 0.239 0.000 1.124 196 Y CA 0.654 58.865 58.100 0.185 0.000 1.178 196 Y CB 0.475 39.052 38.460 0.195 0.000 1.010 196 Y HN 0.659 nan 8.280 nan 0.000 0.536 197 G N -1.732 107.289 108.800 0.367 0.000 2.340 197 G HA2 0.418 4.367 3.960 -0.018 0.000 0.299 197 G HA3 0.418 4.367 3.960 -0.018 0.000 0.299 197 G C -2.116 173.028 174.900 0.407 0.000 1.291 197 G CA -0.387 44.953 45.100 0.401 0.000 0.841 197 G HN 0.097 nan 8.290 nan 0.000 0.500 198 Y N -1.846 118.624 120.300 0.283 0.000 2.713 198 Y HA 0.845 5.386 4.550 -0.016 0.000 0.335 198 Y C -1.096 175.075 175.900 0.452 0.000 1.222 198 Y CA -1.695 56.534 58.100 0.214 0.000 1.061 198 Y CB 1.363 39.857 38.460 0.056 0.000 1.314 198 Y HN 1.708 nan 8.280 nan 0.000 0.453 199 F N -1.211 118.906 119.950 0.278 0.000 2.878 199 F HA 0.756 5.275 4.527 -0.014 0.000 0.322 199 F C -1.835 174.293 175.800 0.545 0.000 1.154 199 F CA -0.826 57.348 58.000 0.291 0.000 0.896 199 F CB 1.360 40.471 39.000 0.185 0.000 1.313 199 F HN 1.077 nan 8.300 nan 0.000 0.451 200 H N -0.798 118.525 119.070 0.423 0.000 2.948 200 H HA 0.713 5.259 4.556 -0.017 0.000 0.315 200 H C -2.107 173.424 175.328 0.339 0.000 1.360 200 H CA -0.625 55.628 56.048 0.341 0.000 1.125 200 H CB 1.233 31.095 29.762 0.168 0.000 1.844 200 H HN 0.761 nan 8.280 nan 0.000 0.529 201 D N -0.579 119.985 120.400 0.275 0.000 2.784 201 D HA 0.543 5.172 4.640 -0.018 0.000 0.256 201 D C 1.234 177.575 176.300 0.068 0.000 1.129 201 D CA -0.288 53.785 54.000 0.123 0.000 1.102 201 D CB 0.118 41.038 40.800 0.200 0.000 1.330 201 D HN 0.572 nan 8.370 nan 0.000 0.626 202 A N -1.524 121.335 122.820 0.065 0.000 2.067 202 A HA 0.214 4.524 4.320 -0.018 0.000 0.219 202 A C 1.836 179.470 177.584 0.083 0.000 1.158 202 A CA 2.337 54.412 52.037 0.063 0.000 0.661 202 A CB -1.419 17.613 19.000 0.054 0.000 0.801 202 A HN 0.817 nan 8.150 nan 0.000 0.452 203 T N -1.945 112.659 114.554 0.083 0.000 3.016 203 T HA 0.430 4.769 4.350 -0.018 0.000 0.271 203 T C 0.686 175.383 174.700 -0.005 0.000 0.968 203 T CA -0.251 61.892 62.100 0.073 0.000 0.891 203 T CB 0.371 69.300 68.868 0.102 0.000 1.149 203 T HN 0.408 nan 8.240 nan 0.000 0.524 204 R N -0.279 120.185 120.500 -0.060 0.000 2.799 204 R HA 0.790 5.119 4.340 -0.018 0.000 0.270 204 R C -1.777 174.382 176.300 -0.235 0.000 1.010 204 R CA -0.968 54.950 56.100 -0.305 0.000 0.916 204 R CB 2.511 32.405 30.300 -0.677 0.000 1.228 204 R HN -0.017 nan 8.270 nan 0.000 0.469 205 V N 1.869 121.535 119.914 -0.414 0.000 2.540 205 V HA 0.432 4.542 4.120 -0.018 0.000 0.302 205 V C -1.388 174.372 176.094 -0.557 0.000 1.035 205 V CA -0.824 61.303 62.300 -0.289 0.000 0.873 205 V CB 1.415 33.105 31.823 -0.222 0.000 0.992 205 V HN 0.555 nan 8.190 nan 0.000 0.428 206 Y N 4.535 124.557 120.300 -0.464 0.000 2.335 206 Y HA 0.686 5.227 4.550 -0.015 0.000 0.338 206 Y C -0.070 175.562 175.900 -0.447 0.000 0.977 206 Y CA -0.859 56.862 58.100 -0.631 0.000 1.114 206 Y CB 1.500 39.165 38.460 -1.325 0.000 1.182 206 Y HN 0.394 nan 8.280 nan 0.000 0.463 207 L N 5.138 126.273 121.223 -0.146 0.000 2.313 207 L HA 0.565 4.894 4.340 -0.018 0.000 0.283 207 L C -0.625 176.209 176.870 -0.061 0.000 1.013 207 L CA -0.697 54.108 54.840 -0.058 0.000 0.816 207 L CB 1.618 43.631 42.059 -0.077 0.000 1.236 207 L HN 0.564 nan 8.230 nan 0.000 0.419 208 I N 4.791 125.357 120.570 -0.006 0.000 2.307 208 I HA 0.374 4.534 4.170 -0.018 0.000 0.289 208 I C -0.412 175.774 176.117 0.114 0.000 1.021 208 I CA -0.196 61.089 61.300 -0.024 0.000 1.224 208 I CB 1.020 38.962 38.000 -0.097 0.000 1.376 208 I HN 0.400 nan 8.210 nan 0.000 0.470 209 L N 5.303 126.589 121.223 0.105 0.000 2.323 209 L HA 0.452 4.781 4.340 -0.018 0.000 0.265 209 L C 0.252 177.239 176.870 0.194 0.000 1.012 209 L CA -0.783 54.107 54.840 0.083 0.000 0.820 209 L CB 1.763 43.829 42.059 0.011 0.000 1.334 209 L HN 0.525 nan 8.230 nan 0.000 0.427 210 E N 0.818 121.040 120.200 0.038 0.000 2.384 210 E HA -0.032 4.307 4.350 -0.018 0.000 0.266 210 E C -1.513 175.184 176.600 0.162 0.000 1.012 210 E CA -0.255 56.250 56.400 0.176 0.000 0.901 210 E CB 0.638 30.328 29.700 -0.017 0.000 0.967 210 E HN 0.405 nan 8.360 nan 0.000 0.435 211 Y N 3.091 123.415 120.300 0.039 0.000 2.304 211 Y HA 0.417 4.956 4.550 -0.017 0.000 0.328 211 Y C -0.627 175.265 175.900 -0.013 0.000 1.123 211 Y CA -0.849 57.242 58.100 -0.016 0.000 1.218 211 Y CB 1.315 39.734 38.460 -0.068 0.000 1.207 211 Y HN 0.499 nan 8.280 nan 0.000 0.495 212 A N 9.286 131.668 122.820 -0.729 0.000 2.511 212 A HA 0.389 4.698 4.320 -0.018 0.000 0.340 212 A C -1.889 175.170 177.584 -0.875 0.000 1.396 212 A CA -1.503 50.189 52.037 -0.574 0.000 0.887 212 A CB 0.061 18.879 19.000 -0.304 0.000 1.145 212 A HN 0.705 nan 8.150 nan 0.000 0.497 213 P HA -0.160 nan 4.420 nan 0.000 0.217 213 P C 0.776 177.961 177.300 -0.191 0.000 1.148 213 P CA 1.005 63.855 63.100 -0.416 0.000 0.828 213 P CB 0.254 31.896 31.700 -0.096 0.000 0.783 214 L N -1.540 119.585 121.223 -0.163 0.000 2.611 214 L HA 0.328 4.658 4.340 -0.018 0.000 0.229 214 L C 1.570 178.400 176.870 -0.067 0.000 1.137 214 L CA 0.804 55.594 54.840 -0.084 0.000 0.901 214 L CB -1.140 40.881 42.059 -0.064 0.000 1.098 214 L HN 0.157 nan 8.230 nan 0.000 0.456 215 G N -0.470 108.268 108.800 -0.104 0.000 2.593 215 G HA2 -0.256 3.693 3.960 -0.018 0.000 0.237 215 G HA3 -0.256 3.693 3.960 -0.018 0.000 0.237 215 G C 0.094 174.977 174.900 -0.029 0.000 1.312 215 G CA -0.201 44.869 45.100 -0.051 0.000 0.896 215 G HN 0.403 nan 8.290 nan 0.000 0.574 216 T N -2.276 112.295 114.554 0.028 0.000 2.922 216 T HA 0.595 4.934 4.350 -0.018 0.000 0.285 216 T C 1.550 176.320 174.700 0.116 0.000 1.005 216 T CA 0.328 62.467 62.100 0.065 0.000 1.061 216 T CB 1.710 70.641 68.868 0.105 0.000 1.007 216 T HN 1.326 nan 8.240 nan 0.000 0.502 217 V N 1.736 121.732 119.914 0.135 0.000 2.515 217 V HA -0.095 4.014 4.120 -0.018 0.000 0.250 217 V C 2.045 178.327 176.094 0.313 0.000 1.058 217 V CA 1.746 64.171 62.300 0.209 0.000 1.064 217 V CB -1.432 30.527 31.823 0.227 0.000 0.675 217 V HN 0.949 nan 8.190 nan 0.000 0.461 218 Y N 1.969 122.364 120.300 0.159 0.000 2.081 218 Y HA -0.369 4.170 4.550 -0.018 0.000 0.280 218 Y C 2.709 178.684 175.900 0.124 0.000 1.163 218 Y CA 3.204 61.390 58.100 0.143 0.000 1.135 218 Y CB -0.421 38.094 38.460 0.092 0.000 0.970 218 Y HN 0.173 nan 8.280 nan 0.000 0.498 219 R N 0.706 121.340 120.500 0.222 0.000 2.091 219 R HA -0.153 4.176 4.340 -0.018 0.000 0.238 219 R C 2.017 178.354 176.300 0.062 0.000 1.136 219 R CA 1.835 57.997 56.100 0.103 0.000 0.959 219 R CB -1.379 29.001 30.300 0.134 0.000 0.856 219 R HN 0.517 nan 8.270 nan 0.000 0.437 220 E N 0.297 120.573 120.200 0.126 0.000 2.077 220 E HA -0.127 4.212 4.350 -0.018 0.000 0.193 220 E C 2.126 178.865 176.600 0.231 0.000 0.989 220 E CA 1.385 57.886 56.400 0.167 0.000 0.800 220 E CB -0.269 29.545 29.700 0.189 0.000 0.746 220 E HN 0.379 nan 8.360 nan 0.000 0.452 221 L N 1.720 123.075 121.223 0.219 0.000 2.042 221 L HA -0.223 4.107 4.340 -0.018 0.000 0.210 221 L C 2.237 179.051 176.870 -0.094 0.000 1.076 221 L CA 1.782 56.617 54.840 -0.009 0.000 0.749 221 L CB -0.511 41.491 42.059 -0.096 0.000 0.893 221 L HN 0.097 nan 8.230 nan 0.000 0.432 222 Q N -0.698 119.020 119.800 -0.137 0.000 2.124 222 Q HA -0.246 4.083 4.340 -0.018 0.000 0.202 222 Q C 2.207 178.172 176.000 -0.057 0.000 0.977 222 Q CA 1.830 57.549 55.803 -0.140 0.000 0.850 222 Q CB -0.176 28.447 28.738 -0.192 0.000 0.901 222 Q HN 0.567 nan 8.270 nan 0.000 0.429 223 K N 0.496 120.889 120.400 -0.012 0.000 2.001 223 K HA -0.063 4.246 4.320 -0.018 0.000 0.208 223 K C 1.983 178.591 176.600 0.014 0.000 1.048 223 K CA 0.974 57.266 56.287 0.009 0.000 0.932 223 K CB -0.004 32.514 32.500 0.029 0.000 0.715 223 K HN 0.159 nan 8.250 nan 0.000 0.437 224 L N 0.012 121.263 121.223 0.047 0.000 2.509 224 L HA 0.041 4.371 4.340 -0.018 0.000 0.222 224 L C 1.507 178.371 176.870 -0.010 0.000 1.123 224 L CA 0.099 54.968 54.840 0.049 0.000 0.856 224 L CB 0.133 42.283 42.059 0.152 0.000 0.985 224 L HN 0.260 nan 8.230 nan 0.000 0.456 225 S N 0.107 115.775 115.700 -0.053 0.000 1.929 225 S HA -0.253 4.206 4.470 -0.018 0.000 0.234 225 S C 0.275 174.776 174.600 -0.165 0.000 1.022 225 S CA 2.159 60.303 58.200 -0.093 0.000 1.520 225 S CB -0.562 62.597 63.200 -0.068 0.000 1.942 225 S HN 0.733 nan 8.310 nan 0.000 0.555 226 K N -1.000 119.280 120.400 -0.200 0.000 2.736 226 K HA 0.580 4.889 4.320 -0.018 0.000 0.290 226 K C -1.212 175.281 176.600 -0.177 0.000 1.033 226 K CA -1.036 55.052 56.287 -0.332 0.000 0.852 226 K CB 0.146 32.549 32.500 -0.161 0.000 1.494 226 K HN 0.069 nan 8.250 nan 0.000 0.378 227 F N 1.195 121.126 119.950 -0.031 0.000 2.497 227 F HA 0.369 4.885 4.527 -0.018 0.000 0.331 227 F C 0.688 176.456 175.800 -0.053 0.000 1.060 227 F CA -1.051 56.891 58.000 -0.097 0.000 0.989 227 F CB 0.636 39.504 39.000 -0.219 0.000 1.245 227 F HN 0.651 nan 8.300 nan 0.000 0.486 228 D N -0.140 120.340 120.400 0.134 0.000 2.451 228 D HA 0.115 4.744 4.640 -0.018 0.000 0.259 228 D C 0.241 176.600 176.300 0.098 0.000 1.201 228 D CA -0.325 53.717 54.000 0.071 0.000 1.028 228 D CB 1.002 41.803 40.800 0.002 0.000 1.095 228 D HN 0.618 nan 8.370 nan 0.000 0.539 229 E N -0.623 119.643 120.200 0.110 0.000 2.106 229 E HA -0.218 4.121 4.350 -0.018 0.000 0.192 229 E C 2.006 178.535 176.600 -0.119 0.000 0.984 229 E CA 0.854 57.334 56.400 0.134 0.000 0.806 229 E CB -0.027 29.780 29.700 0.178 0.000 0.750 229 E HN 0.518 nan 8.360 nan 0.000 0.458 230 Q N 1.173 120.890 119.800 -0.139 0.000 2.020 230 Q HA -0.243 4.086 4.340 -0.018 0.000 0.202 230 Q C 2.307 178.173 176.000 -0.224 0.000 0.982 230 Q CA 1.708 57.394 55.803 -0.195 0.000 0.838 230 Q CB -0.016 28.631 28.738 -0.151 0.000 0.899 230 Q HN 0.018 nan 8.270 nan 0.000 0.423 231 R N -0.376 119.967 120.500 -0.260 0.000 2.073 231 R HA -0.098 4.232 4.340 -0.018 0.000 0.234 231 R C 2.122 178.096 176.300 -0.542 0.000 1.134 231 R CA 2.228 58.032 56.100 -0.495 0.000 0.952 231 R CB -0.617 29.297 30.300 -0.644 0.000 0.850 231 R HN 0.213 nan 8.270 nan 0.000 0.433 232 T N 0.489 114.916 114.554 -0.212 0.000 2.708 232 T HA -0.122 4.217 4.350 -0.018 0.000 0.266 232 T C 1.855 176.643 174.700 0.146 0.000 1.037 232 T CA 1.538 63.691 62.100 0.089 0.000 1.146 232 T CB -0.542 68.568 68.868 0.403 0.000 0.865 232 T HN 0.484 nan 8.240 nan 0.000 0.435 233 A N 1.272 124.066 122.820 -0.044 0.000 1.908 233 A HA -0.155 4.155 4.320 -0.018 0.000 0.218 233 A C 2.562 180.128 177.584 -0.031 0.000 1.181 233 A CA 2.204 54.149 52.037 -0.153 0.000 0.627 233 A CB -1.298 17.378 19.000 -0.539 0.000 0.818 233 A HN 0.488 nan 8.150 nan 0.000 0.445 234 T N -1.203 113.315 114.554 -0.060 0.000 2.746 234 T HA -0.125 4.214 4.350 -0.018 0.000 0.267 234 T C 1.786 176.597 174.700 0.186 0.000 1.039 234 T CA 1.560 63.670 62.100 0.017 0.000 1.142 234 T CB -0.403 68.444 68.868 -0.035 0.000 0.866 234 T HN 0.491 nan 8.240 nan 0.000 0.444 235 Y N 1.056 121.353 120.300 -0.006 0.000 2.224 235 Y HA 0.009 4.548 4.550 -0.018 0.000 0.289 235 Y C 2.352 178.345 175.900 0.155 0.000 1.146 235 Y CA -0.433 57.700 58.100 0.054 0.000 1.182 235 Y CB -0.686 37.789 38.460 0.025 0.000 0.983 235 Y HN 0.183 nan 8.280 nan 0.000 0.524 236 I N -0.863 119.920 120.570 0.354 0.000 2.394 236 I HA -0.209 3.950 4.170 -0.018 0.000 0.251 236 I C 2.104 178.314 176.117 0.155 0.000 1.136 236 I CA 1.215 62.669 61.300 0.258 0.000 1.425 236 I CB -1.622 36.536 38.000 0.264 0.000 1.079 236 I HN 0.156 nan 8.210 nan 0.000 0.425 237 T N 0.750 115.382 114.554 0.130 0.000 2.701 237 T HA -0.167 4.172 4.350 -0.018 0.000 0.263 237 T C 1.817 176.563 174.700 0.077 0.000 1.040 237 T CA 1.419 63.571 62.100 0.086 0.000 1.147 237 T CB -0.156 68.747 68.868 0.059 0.000 0.865 237 T HN 0.371 nan 8.240 nan 0.000 0.426 238 E N 0.660 120.911 120.200 0.084 0.000 2.085 238 E HA -0.069 4.270 4.350 -0.018 0.000 0.194 238 E C 2.223 178.842 176.600 0.031 0.000 0.994 238 E CA 0.830 57.268 56.400 0.063 0.000 0.801 238 E CB -0.279 29.448 29.700 0.045 0.000 0.743 238 E HN 0.369 nan 8.360 nan 0.000 0.453 239 L N 0.360 121.605 121.223 0.036 0.000 2.046 239 L HA -0.186 4.143 4.340 -0.018 0.000 0.208 239 L C 2.523 179.369 176.870 -0.041 0.000 1.077 239 L CA 1.046 55.882 54.840 -0.007 0.000 0.747 239 L CB -0.371 41.710 42.059 0.037 0.000 0.896 239 L HN 0.165 nan 8.230 nan 0.000 0.432 240 A N -0.197 122.622 122.820 -0.002 0.000 1.933 240 A HA -0.216 4.094 4.320 -0.018 0.000 0.218 240 A C 2.061 179.629 177.584 -0.028 0.000 1.175 240 A CA 1.768 53.793 52.037 -0.021 0.000 0.628 240 A CB -0.560 18.454 19.000 0.022 0.000 0.814 240 A HN 0.430 nan 8.150 nan 0.000 0.444 241 N N 0.445 119.151 118.700 0.012 0.000 2.069 241 N HA -0.145 4.584 4.740 -0.018 0.000 0.191 241 N C 1.978 177.469 175.510 -0.032 0.000 1.031 241 N CA 1.687 54.773 53.050 0.059 0.000 0.852 241 N CB -0.557 38.017 38.487 0.144 0.000 1.018 241 N HN 0.457 nan 8.380 nan 0.000 0.423 242 A N 1.426 124.122 122.820 -0.207 0.000 1.877 242 A HA -0.066 4.243 4.320 -0.018 0.000 0.216 242 A C 2.459 179.935 177.584 -0.181 0.000 1.186 242 A CA 0.996 52.767 52.037 -0.443 0.000 0.620 242 A CB -0.845 17.933 19.000 -0.369 0.000 0.822 242 A HN 0.234 nan 8.150 nan 0.000 0.443 243 L N -0.665 120.451 121.223 -0.178 0.000 2.083 243 L HA -0.172 4.157 4.340 -0.018 0.000 0.209 243 L C 2.909 179.607 176.870 -0.287 0.000 1.083 243 L CA 1.468 56.163 54.840 -0.241 0.000 0.752 243 L CB -0.509 41.362 42.059 -0.314 0.000 0.899 243 L HN 0.506 nan 8.230 nan 0.000 0.433 244 S N -0.640 114.952 115.700 -0.180 0.000 2.356 244 S HA -0.279 4.181 4.470 -0.018 0.000 0.223 244 S C 2.083 176.707 174.600 0.041 0.000 1.032 244 S CA 1.440 59.584 58.200 -0.092 0.000 1.005 244 S CB -0.399 62.800 63.200 -0.000 0.000 0.867 244 S HN 0.510 nan 8.310 nan 0.000 0.449 245 Y N 1.193 121.475 120.300 -0.030 0.000 2.165 245 Y HA -0.183 4.356 4.550 -0.018 0.000 0.286 245 Y C 2.537 178.469 175.900 0.053 0.000 1.155 245 Y CA 1.701 59.824 58.100 0.038 0.000 1.164 245 Y CB -0.885 37.621 38.460 0.077 0.000 0.978 245 Y HN 0.395 nan 8.280 nan 0.000 0.513 246 C N 0.118 119.466 119.300 0.079 0.000 2.446 246 C HA -0.166 4.284 4.460 -0.018 0.000 0.277 246 C C 2.556 177.607 174.990 0.102 0.000 1.275 246 C CA 1.447 60.502 59.018 0.062 0.000 1.727 246 C CB -1.485 26.384 27.740 0.216 0.000 2.010 246 C HN 0.662 nan 8.230 nan 0.000 0.486 247 H N 0.726 119.789 119.070 -0.012 0.000 2.422 247 H HA -0.151 4.394 4.556 -0.018 0.000 0.298 247 H C 2.461 177.762 175.328 -0.046 0.000 1.098 247 H CA 1.565 57.607 56.048 -0.010 0.000 1.315 247 H CB -0.042 29.727 29.762 0.011 0.000 1.382 247 H HN 0.613 nan 8.280 nan 0.000 0.523 248 S N 0.881 116.608 115.700 0.045 0.000 2.447 248 S HA -0.085 4.374 4.470 -0.018 0.000 0.233 248 S C 1.494 176.042 174.600 -0.087 0.000 1.006 248 S CA 0.883 59.064 58.200 -0.032 0.000 0.957 248 S CB -0.003 63.158 63.200 -0.065 0.000 0.773 248 S HN 0.312 nan 8.310 nan 0.000 0.507 249 K N 0.731 121.052 120.400 -0.132 0.000 2.570 249 K HA 0.344 4.653 4.320 -0.018 0.000 0.210 249 K C 0.694 177.261 176.600 -0.055 0.000 1.048 249 K CA 0.336 56.552 56.287 -0.119 0.000 1.167 249 K CB 0.254 32.639 32.500 -0.191 0.000 0.892 249 K HN 0.369 nan 8.250 nan 0.000 0.480 250 R N -0.079 120.399 120.500 -0.038 0.000 3.416 250 R HA -0.136 4.193 4.340 -0.018 0.000 0.263 250 R C -0.349 175.937 176.300 -0.023 0.000 1.053 250 R CA 1.239 57.317 56.100 -0.037 0.000 0.705 250 R CB -3.297 26.981 30.300 -0.038 0.000 1.124 250 R HN 0.053 nan 8.270 nan 0.000 0.444 251 V N -0.215 119.705 119.914 0.011 0.000 2.311 251 V HA 0.812 4.921 4.120 -0.018 0.000 0.275 251 V C 0.875 177.027 176.094 0.097 0.000 1.022 251 V CA -0.238 62.084 62.300 0.036 0.000 0.830 251 V CB 1.312 33.166 31.823 0.051 0.000 1.012 251 V HN 0.998 nan 8.190 nan 0.000 0.452 252 I N 2.491 123.099 120.570 0.063 0.000 2.412 252 I HA 0.716 4.875 4.170 -0.018 0.000 0.296 252 I C 0.701 176.903 176.117 0.143 0.000 0.987 252 I CA -0.480 60.895 61.300 0.126 0.000 1.180 252 I CB 0.946 38.955 38.000 0.015 0.000 1.340 252 I HN 0.809 nan 8.210 nan 0.000 0.455 253 H N 1.875 120.993 119.070 0.080 0.000 2.435 253 H HA 0.322 4.867 4.556 -0.018 0.000 0.309 253 H C 0.935 176.289 175.328 0.043 0.000 1.041 253 H CA 2.029 58.110 56.048 0.055 0.000 1.277 253 H CB -0.053 29.744 29.762 0.059 0.000 1.455 253 H HN 0.717 nan 8.280 nan 0.000 0.581 254 R N -0.016 120.612 120.500 0.214 0.000 3.701 254 R HA -0.142 4.187 4.340 -0.018 0.000 0.350 254 R C -1.273 175.077 176.300 0.083 0.000 1.134 254 R CA 0.682 56.846 56.100 0.107 0.000 0.884 254 R CB -1.919 28.412 30.300 0.053 0.000 1.505 254 R HN 0.611 nan 8.270 nan 0.000 0.500 255 D N -0.546 119.930 120.400 0.126 0.000 2.266 255 D HA 0.202 4.831 4.640 -0.018 0.000 0.174 255 D C -0.957 175.403 176.300 0.100 0.000 1.096 255 D CA -0.491 53.550 54.000 0.068 0.000 0.853 255 D CB 0.815 41.623 40.800 0.013 0.000 3.128 255 D HN 0.112 nan 8.370 nan 0.000 0.484 256 I N 3.335 123.909 120.570 0.008 0.000 2.677 256 I HA 0.169 4.329 4.170 -0.018 0.000 0.322 256 I C -0.423 175.627 176.117 -0.111 0.000 1.504 256 I CA -0.460 60.840 61.300 -0.000 0.000 0.791 256 I CB -0.050 37.952 38.000 0.003 0.000 1.924 256 I HN 0.258 nan 8.210 nan 0.000 0.595 257 K N 2.103 122.348 120.400 -0.259 0.000 2.455 257 K HA 0.053 4.363 4.320 -0.018 0.000 0.269 257 K C -1.650 174.877 176.600 -0.121 0.000 0.972 257 K CA -0.704 55.347 56.287 -0.393 0.000 0.938 257 K CB 0.242 32.470 32.500 -0.454 0.000 0.931 257 K HN 0.101 nan 8.250 nan 0.000 0.507 258 P HA -0.028 nan 4.420 nan 0.000 0.236 258 P C -0.051 177.345 177.300 0.160 0.000 1.177 258 P CA 0.889 64.097 63.100 0.181 0.000 0.773 258 P CB 0.296 32.214 31.700 0.363 0.000 0.878 259 E N -0.249 119.959 120.200 0.014 0.000 2.358 259 E HA -0.035 4.304 4.350 -0.018 0.000 0.195 259 E C 1.048 177.612 176.600 -0.060 0.000 1.010 259 E CA 0.623 56.967 56.400 -0.094 0.000 0.856 259 E CB -0.724 28.786 29.700 -0.316 0.000 0.795 259 E HN 0.268 nan 8.360 nan 0.000 0.504 260 N N 0.121 118.791 118.700 -0.050 0.000 2.230 260 N HA 0.110 4.839 4.740 -0.018 0.000 0.202 260 N C -0.509 174.992 175.510 -0.015 0.000 1.119 260 N CA 0.162 53.187 53.050 -0.042 0.000 0.851 260 N CB 0.719 39.175 38.487 -0.052 0.000 0.990 260 N HN 0.143 nan 8.380 nan 0.000 0.497 261 L N 1.276 122.504 121.223 0.010 0.000 2.305 261 L HA 0.491 4.821 4.340 -0.018 0.000 0.284 261 L C -0.175 176.685 176.870 -0.016 0.000 1.013 261 L CA -0.487 54.355 54.840 0.002 0.000 0.819 261 L CB 1.669 43.753 42.059 0.042 0.000 1.227 261 L HN -0.229 nan 8.230 nan 0.000 0.417 262 L N 3.683 124.873 121.223 -0.054 0.000 2.331 262 L HA 0.631 4.960 4.340 -0.018 0.000 0.268 262 L C -0.615 176.188 176.870 -0.111 0.000 1.015 262 L CA -0.830 53.965 54.840 -0.074 0.000 0.807 262 L CB 1.856 43.863 42.059 -0.086 0.000 1.293 262 L HN 0.425 nan 8.230 nan 0.000 0.451 263 L N 0.384 121.537 121.223 -0.117 0.000 2.356 263 L HA 0.549 4.879 4.340 -0.018 0.000 0.277 263 L C 0.404 177.199 176.870 -0.125 0.000 0.996 263 L CA -0.475 54.290 54.840 -0.125 0.000 0.822 263 L CB 1.729 43.727 42.059 -0.102 0.000 1.256 263 L HN 0.658 nan 8.230 nan 0.000 0.413 264 G N 0.142 108.879 108.800 -0.104 0.000 2.621 264 G HA2 0.145 4.094 3.960 -0.018 0.000 0.271 264 G HA3 0.145 4.094 3.960 -0.018 0.000 0.271 264 G C 0.955 175.814 174.900 -0.068 0.000 1.236 264 G CA 0.161 45.209 45.100 -0.087 0.000 0.958 264 G HN 0.622 nan 8.290 nan 0.000 0.512 265 S N -0.736 114.937 115.700 -0.044 0.000 2.387 265 S HA -0.130 4.329 4.470 -0.018 0.000 0.230 265 S C 2.201 176.790 174.600 -0.017 0.000 1.035 265 S CA 2.015 60.202 58.200 -0.022 0.000 1.014 265 S CB -0.407 62.797 63.200 0.006 0.000 0.836 265 S HN 0.990 nan 8.310 nan 0.000 0.466 266 A N -0.726 122.084 122.820 -0.017 0.000 2.337 266 A HA 0.557 4.866 4.320 -0.018 0.000 0.227 266 A C 1.448 179.019 177.584 -0.021 0.000 1.259 266 A CA 0.651 52.679 52.037 -0.015 0.000 0.870 266 A CB -0.908 18.087 19.000 -0.009 0.000 0.927 266 A HN 1.384 nan 8.150 nan 0.000 0.497 267 G N 0.025 108.806 108.800 -0.032 0.000 2.136 267 G HA2 -0.218 3.732 3.960 -0.018 0.000 0.242 267 G HA3 -0.218 3.732 3.960 -0.018 0.000 0.242 267 G C -0.344 174.533 174.900 -0.039 0.000 0.989 267 G CA 0.277 45.358 45.100 -0.032 0.000 0.682 267 G HN 0.666 nan 8.290 nan 0.000 0.522 268 E N 0.149 120.317 120.200 -0.054 0.000 2.283 268 E HA 0.664 5.003 4.350 -0.018 0.000 0.278 268 E C 0.889 177.411 176.600 -0.129 0.000 1.027 268 E CA -0.749 55.611 56.400 -0.067 0.000 0.843 268 E CB 1.154 30.832 29.700 -0.037 0.000 1.062 268 E HN 0.334 nan 8.360 nan 0.000 0.401 269 L N 2.698 123.804 121.223 -0.194 0.000 2.461 269 L HA 0.194 4.523 4.340 -0.018 0.000 0.272 269 L C 0.289 177.087 176.870 -0.120 0.000 1.197 269 L CA 0.043 54.742 54.840 -0.234 0.000 0.836 269 L CB 0.400 42.276 42.059 -0.304 0.000 1.105 269 L HN 0.388 nan 8.230 nan 0.000 0.477 270 K N 4.660 124.997 120.400 -0.105 0.000 2.507 270 K HA 0.476 4.785 4.320 -0.018 0.000 0.252 270 K C -0.860 175.710 176.600 -0.050 0.000 0.943 270 K CA -0.505 55.744 56.287 -0.063 0.000 0.808 270 K CB 2.362 34.824 32.500 -0.064 0.000 1.142 270 K HN 0.451 nan 8.250 nan 0.000 0.426 271 I N 2.408 122.960 120.570 -0.029 0.000 2.416 271 I HA 0.163 4.322 4.170 -0.018 0.000 0.288 271 I C 0.451 176.573 176.117 0.009 0.000 1.051 271 I CA -0.233 61.069 61.300 0.004 0.000 1.375 271 I CB 1.108 39.132 38.000 0.041 0.000 1.407 271 I HN 0.539 nan 8.210 nan 0.000 0.516 272 A N 5.063 127.884 122.820 0.001 0.000 2.325 272 A HA 0.745 5.055 4.320 -0.018 0.000 0.333 272 A C -0.456 177.113 177.584 -0.025 0.000 1.155 272 A CA -0.197 51.827 52.037 -0.021 0.000 0.814 272 A CB 1.089 20.067 19.000 -0.038 0.000 1.206 272 A HN 0.774 nan 8.150 nan 0.000 0.482 291 T N 0.285 114.903 114.554 0.106 0.000 2.652 291 T HA 0.390 4.729 4.350 -0.018 0.000 0.319 291 T C 1.607 176.386 174.700 0.132 0.000 1.029 291 T CA 0.450 62.614 62.100 0.107 0.000 0.990 291 T CB 0.758 69.704 68.868 0.129 0.000 1.098 291 T HN 0.608 nan 8.240 nan 0.000 0.520 292 L N 0.706 121.950 121.223 0.035 0.000 2.079 292 L HA -0.016 4.313 4.340 -0.018 0.000 0.210 292 L C 1.928 178.812 176.870 0.023 0.000 1.081 292 L CA 1.872 56.716 54.840 0.006 0.000 0.752 292 L CB -1.437 40.596 42.059 -0.043 0.000 0.896 292 L HN 0.744 nan 8.230 nan 0.000 0.433 293 D N -2.017 118.390 120.400 0.012 0.000 2.357 293 D HA -0.220 4.410 4.640 -0.018 0.000 0.216 293 D C 0.892 176.977 176.300 -0.358 0.000 0.973 293 D CA 1.309 55.206 54.000 -0.172 0.000 0.912 293 D CB -0.047 40.558 40.800 -0.325 0.000 0.900 293 D HN 0.512 nan 8.370 nan 0.000 0.501 294 Y N -0.805 119.558 120.300 0.105 0.000 2.500 294 Y HA 0.311 4.851 4.550 -0.017 0.000 0.246 294 Y C 0.401 176.400 175.900 0.166 0.000 1.146 294 Y CA -0.406 57.784 58.100 0.151 0.000 1.230 294 Y CB 0.357 38.870 38.460 0.088 0.000 1.214 294 Y HN -0.163 nan 8.280 nan 0.000 0.526 295 L N 4.122 125.429 121.223 0.139 0.000 2.350 295 L HA 0.322 4.652 4.340 -0.018 0.000 0.275 295 L C -2.123 174.550 176.870 -0.327 0.000 1.099 295 L CA -1.956 52.850 54.840 -0.056 0.000 0.808 295 L CB 0.804 42.798 42.059 -0.109 0.000 1.149 295 L HN -0.140 nan 8.230 nan 0.000 0.442 296 P HA 0.248 nan 4.420 nan 0.000 0.276 296 P C -2.444 174.301 177.300 -0.924 0.000 1.261 296 P CA -1.718 60.566 63.100 -1.361 0.000 0.800 296 P CB 0.646 31.670 31.700 -1.127 0.000 1.066 297 P HA -0.200 nan 4.420 nan 0.000 0.213 297 P C 1.556 178.572 177.300 -0.473 0.000 1.170 297 P CA 1.768 64.467 63.100 -0.669 0.000 0.902 297 P CB -0.340 30.923 31.700 -0.729 0.000 0.789 298 E N -0.491 119.439 120.200 -0.451 0.000 2.393 298 E HA -0.195 4.144 4.350 -0.018 0.000 0.201 298 E C 1.550 178.012 176.600 -0.230 0.000 1.025 298 E CA 1.314 57.550 56.400 -0.275 0.000 0.856 298 E CB -0.851 28.729 29.700 -0.201 0.000 0.771 298 E HN 0.342 nan 8.360 nan 0.000 0.526 299 M N 0.355 119.768 119.600 -0.311 0.000 2.557 299 M HA 0.143 4.613 4.480 -0.018 0.000 0.262 299 M C 2.633 178.812 176.300 -0.202 0.000 1.168 299 M CA 0.583 55.706 55.300 -0.294 0.000 1.194 299 M CB -0.103 32.275 32.600 -0.371 0.000 1.311 299 M HN 0.107 nan 8.290 nan 0.000 0.489 300 I N -1.497 118.935 120.570 -0.230 0.000 2.546 300 I HA -0.087 4.072 4.170 -0.018 0.000 0.255 300 I C 1.238 177.333 176.117 -0.037 0.000 1.163 300 I CA 1.380 62.603 61.300 -0.128 0.000 1.457 300 I CB -0.524 37.298 38.000 -0.296 0.000 1.092 300 I HN 0.256 nan 8.210 nan 0.000 0.434 301 E N 1.457 121.587 120.200 -0.116 0.000 2.481 301 E HA 0.103 4.443 4.350 -0.018 0.000 0.195 301 E C 1.710 178.303 176.600 -0.011 0.000 1.047 301 E CA 0.586 56.966 56.400 -0.033 0.000 0.867 301 E CB 0.142 29.800 29.700 -0.070 0.000 0.858 301 E HN 0.785 nan 8.360 nan 0.000 0.513 302 G N 2.009 110.789 108.800 -0.034 0.000 2.253 302 G HA2 -0.348 3.601 3.960 -0.018 0.000 0.251 302 G HA3 -0.348 3.601 3.960 -0.018 0.000 0.251 302 G C 0.546 175.438 174.900 -0.014 0.000 0.998 302 G CA 0.363 45.452 45.100 -0.018 0.000 0.621 302 G HN 0.201 nan 8.290 nan 0.000 0.524 303 R N -0.522 119.962 120.500 -0.027 0.000 3.127 303 R HA 0.423 4.752 4.340 -0.018 0.000 0.290 303 R C 1.208 177.525 176.300 0.030 0.000 1.089 303 R CA 0.164 56.256 56.100 -0.012 0.000 1.188 303 R CB 0.066 30.343 30.300 -0.038 0.000 1.175 303 R HN 0.291 nan 8.270 nan 0.000 0.550 304 M N 0.933 120.554 119.600 0.036 0.000 2.219 304 M HA 0.170 4.639 4.480 -0.018 0.000 0.280 304 M C -0.130 176.249 176.300 0.132 0.000 1.189 304 M CA 0.096 55.442 55.300 0.076 0.000 1.010 304 M CB 1.068 33.659 32.600 -0.015 0.000 1.422 304 M HN 0.744 nan 8.290 nan 0.000 0.504 305 H N -1.128 117.901 119.070 -0.068 0.000 3.014 305 H HA 0.600 5.145 4.556 -0.018 0.000 0.337 305 H C -1.784 173.508 175.328 -0.061 0.000 1.320 305 H CA -0.836 55.168 56.048 -0.074 0.000 1.128 305 H CB 1.093 30.803 29.762 -0.086 0.000 1.862 305 H HN 0.598 nan 8.280 nan 0.000 0.536 306 D N 0.243 120.621 120.400 -0.036 0.000 3.225 306 D HA 0.063 4.692 4.640 -0.018 0.000 0.294 306 D C 0.496 176.773 176.300 -0.038 0.000 1.306 306 D CA -0.480 53.463 54.000 -0.095 0.000 1.019 306 D CB 0.078 40.823 40.800 -0.091 0.000 1.344 306 D HN 0.457 nan 8.370 nan 0.000 0.615 307 E N -0.088 120.045 120.200 -0.111 0.000 2.401 307 E HA -0.081 4.258 4.350 -0.018 0.000 0.199 307 E C 1.303 177.923 176.600 0.034 0.000 1.023 307 E CA 0.838 57.129 56.400 -0.183 0.000 0.859 307 E CB -0.232 29.143 29.700 -0.542 0.000 0.780 307 E HN 0.224 nan 8.360 nan 0.000 0.523 308 K N 0.697 121.128 120.400 0.051 0.000 2.362 308 K HA -0.042 4.267 4.320 -0.018 0.000 0.200 308 K C 2.042 178.720 176.600 0.131 0.000 1.046 308 K CA 1.069 57.416 56.287 0.101 0.000 0.952 308 K CB -0.407 32.132 32.500 0.065 0.000 0.753 308 K HN 0.386 nan 8.250 nan 0.000 0.466 309 V N -0.757 119.228 119.914 0.117 0.000 2.515 309 V HA -0.183 3.926 4.120 -0.018 0.000 0.250 309 V C 1.552 177.764 176.094 0.197 0.000 1.058 309 V CA 1.702 64.076 62.300 0.123 0.000 1.064 309 V CB -0.387 31.484 31.823 0.080 0.000 0.675 309 V HN 0.026 nan 8.190 nan 0.000 0.461 310 D N 0.640 121.160 120.400 0.200 0.000 2.178 310 D HA -0.079 4.550 4.640 -0.018 0.000 0.201 310 D C 2.154 178.541 176.300 0.146 0.000 0.980 310 D CA 1.141 55.247 54.000 0.177 0.000 0.842 310 D CB -0.110 40.820 40.800 0.217 0.000 0.948 310 D HN 0.356 nan 8.370 nan 0.000 0.472 311 L N 0.098 121.424 121.223 0.172 0.000 2.093 311 L HA -0.118 4.212 4.340 -0.018 0.000 0.208 311 L C 2.224 179.186 176.870 0.155 0.000 1.085 311 L CA 0.992 55.915 54.840 0.138 0.000 0.755 311 L CB -1.104 41.042 42.059 0.145 0.000 0.904 311 L HN 0.347 nan 8.230 nan 0.000 0.435 312 W N 0.658 121.970 121.300 0.020 0.000 2.409 312 W HA -0.154 4.495 4.660 -0.018 0.000 0.299 312 W C 2.288 178.809 176.519 0.003 0.000 1.203 312 W CA 1.352 58.698 57.345 0.002 0.000 1.298 312 W CB -0.201 29.251 29.460 -0.014 0.000 1.127 312 W HN 0.100 nan 8.180 nan 0.000 0.528 313 S N 1.470 117.332 115.700 0.270 0.000 2.400 313 S HA -0.213 4.246 4.470 -0.018 0.000 0.232 313 S C 1.681 176.285 174.600 0.008 0.000 1.025 313 S CA 1.431 59.733 58.200 0.169 0.000 0.993 313 S CB -0.601 62.705 63.200 0.178 0.000 0.808 313 S HN 0.177 nan 8.310 nan 0.000 0.478 314 L N 1.642 122.857 121.223 -0.013 0.000 2.156 314 L HA 0.102 4.431 4.340 -0.018 0.000 0.208 314 L C 2.254 179.056 176.870 -0.114 0.000 1.095 314 L CA 1.460 56.272 54.840 -0.047 0.000 0.770 314 L CB -1.253 40.800 42.059 -0.010 0.000 0.914 314 L HN 0.318 nan 8.230 nan 0.000 0.439 315 G N -1.503 107.181 108.800 -0.193 0.000 2.404 315 G HA2 -0.166 3.783 3.960 -0.018 0.000 0.215 315 G HA3 -0.166 3.783 3.960 -0.018 0.000 0.215 315 G C 1.564 176.249 174.900 -0.358 0.000 1.174 315 G CA 0.913 45.836 45.100 -0.295 0.000 0.780 315 G HN 0.261 nan 8.290 nan 0.000 0.537 316 V N 0.573 120.227 119.914 -0.433 0.000 2.343 316 V HA -0.124 3.985 4.120 -0.018 0.000 0.247 316 V C 2.831 178.790 176.094 -0.224 0.000 1.051 316 V CA 1.323 63.393 62.300 -0.383 0.000 1.036 316 V CB -0.432 31.216 31.823 -0.290 0.000 0.654 316 V HN 0.236 nan 8.190 nan 0.000 0.451 317 L N -0.416 120.688 121.223 -0.199 0.000 2.017 317 L HA -0.195 4.134 4.340 -0.018 0.000 0.208 317 L C 2.589 179.129 176.870 -0.550 0.000 1.073 317 L CA 2.223 56.834 54.840 -0.383 0.000 0.745 317 L CB -1.146 40.702 42.059 -0.352 0.000 0.894 317 L HN 0.518 nan 8.230 nan 0.000 0.432 318 C N -1.595 117.551 119.300 -0.258 0.000 2.413 318 C HA -0.257 4.192 4.460 -0.018 0.000 0.276 318 C C 2.851 177.839 174.990 -0.003 0.000 1.248 318 C CA 0.870 59.857 59.018 -0.052 0.000 1.742 318 C CB -0.882 26.860 27.740 0.004 0.000 2.017 318 C HN 0.635 nan 8.230 nan 0.000 0.481 319 Y N 1.482 121.667 120.300 -0.192 0.000 2.163 319 Y HA -0.119 4.420 4.550 -0.018 0.000 0.288 319 Y C 2.444 178.275 175.900 -0.115 0.000 1.136 319 Y CA 2.424 60.425 58.100 -0.165 0.000 1.147 319 Y CB -0.736 37.531 38.460 -0.323 0.000 0.987 319 Y HN 0.483 nan 8.280 nan 0.000 0.509 320 E N -0.719 119.545 120.200 0.106 0.000 2.110 320 E HA -0.200 4.139 4.350 -0.018 0.000 0.193 320 E C 1.912 178.564 176.600 0.088 0.000 0.988 320 E CA 1.339 57.784 56.400 0.076 0.000 0.804 320 E CB -0.309 29.410 29.700 0.032 0.000 0.745 320 E HN 0.429 nan 8.360 nan 0.000 0.458 321 F N 0.603 120.563 119.950 0.017 0.000 2.134 321 F HA -0.115 4.401 4.527 -0.018 0.000 0.299 321 F C 2.107 177.842 175.800 -0.108 0.000 1.097 321 F CA 0.901 58.875 58.000 -0.044 0.000 1.264 321 F CB -0.686 38.453 39.000 0.231 0.000 1.001 321 F HN 0.090 nan 8.300 nan 0.000 0.479 322 L N -1.386 119.936 121.223 0.165 0.000 2.179 322 L HA -0.093 4.236 4.340 -0.018 0.000 0.208 322 L C 2.090 179.004 176.870 0.073 0.000 1.096 322 L CA 0.436 55.338 54.840 0.103 0.000 0.779 322 L CB -0.384 41.707 42.059 0.053 0.000 0.922 322 L HN -0.078 nan 8.230 nan 0.000 0.443 323 V N -1.230 118.634 119.914 -0.083 0.000 2.795 323 V HA 0.260 4.369 4.120 -0.018 0.000 0.243 323 V C 1.661 177.768 176.094 0.023 0.000 1.069 323 V CA 1.218 63.489 62.300 -0.049 0.000 1.089 323 V CB 0.381 31.961 31.823 -0.405 0.000 0.756 323 V HN 0.587 nan 8.190 nan 0.000 0.471 324 G N 0.998 109.787 108.800 -0.020 0.000 2.253 324 G HA2 -0.164 3.785 3.960 -0.018 0.000 0.209 324 G HA3 -0.164 3.785 3.960 -0.018 0.000 0.209 324 G C 0.186 175.091 174.900 0.009 0.000 0.997 324 G CA 0.139 45.218 45.100 -0.034 0.000 0.640 324 G HN 0.681 nan 8.290 nan 0.000 0.496 325 K N 0.078 120.512 120.400 0.056 0.000 2.536 325 K HA 0.712 5.022 4.320 -0.018 0.000 0.269 325 K C -3.322 173.337 176.600 0.099 0.000 0.965 325 K CA -2.143 54.186 56.287 0.071 0.000 0.860 325 K CB 3.115 35.650 32.500 0.060 0.000 1.423 325 K HN 0.028 nan 8.250 nan 0.000 0.438 326 P HA 0.064 nan 4.420 nan 0.000 0.272 326 P C -1.919 175.176 177.300 -0.341 0.000 1.223 326 P CA -1.157 61.840 63.100 -0.171 0.000 0.784 326 P CB 0.508 32.046 31.700 -0.270 0.000 0.923 327 P HA -0.093 nan 4.420 nan 0.000 0.220 327 P C 0.560 177.243 177.300 -1.029 0.000 1.148 327 P CA 1.569 63.809 63.100 -1.433 0.000 0.803 327 P CB -0.104 30.203 31.700 -2.323 0.000 0.782 328 F N -0.510 119.257 119.950 -0.305 0.000 2.661 328 F HA 0.296 4.812 4.527 -0.018 0.000 0.306 328 F C 1.041 176.785 175.800 -0.095 0.000 1.094 328 F CA -1.070 56.838 58.000 -0.153 0.000 1.254 328 F CB -0.506 38.430 39.000 -0.108 0.000 1.040 328 F HN -0.138 nan 8.300 nan 0.000 0.562 329 E N 2.128 122.326 120.200 -0.003 0.000 2.585 329 E HA 0.301 4.640 4.350 -0.018 0.000 0.252 329 E C -0.109 176.523 176.600 0.054 0.000 0.981 329 E CA -0.025 56.390 56.400 0.026 0.000 0.943 329 E CB 0.529 30.230 29.700 0.002 0.000 0.923 329 E HN 0.327 nan 8.360 nan 0.000 0.486 330 A N 4.103 126.973 122.820 0.083 0.000 2.437 330 A HA 0.261 4.570 4.320 -0.018 0.000 0.288 330 A C 0.454 178.089 177.584 0.085 0.000 1.201 330 A CA -0.492 51.594 52.037 0.082 0.000 0.795 330 A CB 1.233 20.292 19.000 0.099 0.000 1.359 330 A HN 0.867 nan 8.150 nan 0.000 0.435 331 N N -1.756 116.984 118.700 0.067 0.000 2.415 331 N HA 0.029 4.759 4.740 -0.018 0.000 0.176 331 N C 0.194 175.734 175.510 0.050 0.000 1.042 331 N CA 1.036 54.118 53.050 0.053 0.000 0.902 331 N CB 0.247 38.751 38.487 0.028 0.000 0.986 331 N HN 0.645 nan 8.380 nan 0.000 0.447 332 T N -1.914 112.678 114.554 0.063 0.000 2.906 332 T HA 0.230 4.569 4.350 -0.018 0.000 0.295 332 T C 0.636 175.449 174.700 0.188 0.000 1.061 332 T CA -0.684 61.434 62.100 0.031 0.000 1.000 332 T CB 0.802 69.649 68.868 -0.035 0.000 1.103 332 T HN 0.091 nan 8.240 nan 0.000 0.486 333 Y N 1.290 121.614 120.300 0.039 0.000 2.097 333 Y HA -0.257 4.283 4.550 -0.018 0.000 0.282 333 Y C 2.906 178.850 175.900 0.073 0.000 1.152 333 Y CA 1.318 59.450 58.100 0.053 0.000 1.136 333 Y CB -0.083 38.398 38.460 0.035 0.000 0.975 333 Y HN 0.736 nan 8.280 nan 0.000 0.498 334 Q N 0.868 120.783 119.800 0.192 0.000 2.181 334 Q HA -0.272 4.058 4.340 -0.018 0.000 0.205 334 Q C 1.683 177.770 176.000 0.144 0.000 0.980 334 Q CA 1.907 57.778 55.803 0.112 0.000 0.862 334 Q CB -0.315 28.440 28.738 0.028 0.000 0.905 334 Q HN 0.391 nan 8.270 nan 0.000 0.429 335 E N 1.131 121.407 120.200 0.126 0.000 2.046 335 E HA -0.083 4.257 4.350 -0.018 0.000 0.190 335 E C 1.902 178.581 176.600 0.133 0.000 0.982 335 E CA 2.031 58.498 56.400 0.111 0.000 0.800 335 E CB -0.415 29.334 29.700 0.083 0.000 0.756 335 E HN 0.415 nan 8.360 nan 0.000 0.449 336 T N 0.096 114.741 114.554 0.152 0.000 2.699 336 T HA -0.214 4.125 4.350 -0.018 0.000 0.268 336 T C 1.512 176.262 174.700 0.083 0.000 1.036 336 T CA 1.587 63.764 62.100 0.129 0.000 1.147 336 T CB -0.683 68.266 68.868 0.134 0.000 0.862 336 T HN 0.316 nan 8.240 nan 0.000 0.446 337 Y N 2.010 122.317 120.300 0.011 0.000 2.165 337 Y HA -0.196 4.343 4.550 -0.018 0.000 0.286 337 Y C 2.291 178.161 175.900 -0.049 0.000 1.155 337 Y CA 1.457 59.538 58.100 -0.031 0.000 1.164 337 Y CB -0.088 38.368 38.460 -0.007 0.000 0.978 337 Y HN 0.118 nan 8.280 nan 0.000 0.513 338 K N -0.227 120.271 120.400 0.165 0.000 2.001 338 K HA -0.159 4.151 4.320 -0.018 0.000 0.208 338 K C 2.172 178.762 176.600 -0.016 0.000 1.048 338 K CA 1.693 58.033 56.287 0.088 0.000 0.932 338 K CB -0.252 32.312 32.500 0.106 0.000 0.715 338 K HN 0.296 nan 8.250 nan 0.000 0.437 339 R N 0.738 121.247 120.500 0.015 0.000 2.105 339 R HA -0.104 4.225 4.340 -0.018 0.000 0.239 339 R C 2.372 178.584 176.300 -0.147 0.000 1.135 339 R CA 1.322 57.457 56.100 0.058 0.000 0.967 339 R CB -0.479 29.950 30.300 0.215 0.000 0.861 339 R HN 0.218 nan 8.270 nan 0.000 0.442 340 I N 0.048 120.357 120.570 -0.435 0.000 2.163 340 I HA -0.295 3.864 4.170 -0.018 0.000 0.240 340 I C 2.707 178.552 176.117 -0.454 0.000 1.081 340 I CA 1.322 62.131 61.300 -0.817 0.000 1.353 340 I CB -0.419 37.175 38.000 -0.677 0.000 1.054 340 I HN 0.167 nan 8.210 nan 0.000 0.407 341 S N 0.893 116.366 115.700 -0.379 0.000 2.374 341 S HA -0.199 4.260 4.470 -0.018 0.000 0.227 341 S C 2.013 176.574 174.600 -0.065 0.000 1.037 341 S CA 1.534 59.595 58.200 -0.232 0.000 1.024 341 S CB -0.220 62.834 63.200 -0.243 0.000 0.861 341 S HN 0.349 nan 8.310 nan 0.000 0.456 342 R N 0.128 120.592 120.500 -0.059 0.000 2.334 342 R HA 0.252 4.581 4.340 -0.018 0.000 0.220 342 R C 0.129 176.464 176.300 0.058 0.000 0.917 342 R CA 0.403 56.490 56.100 -0.021 0.000 1.073 342 R CB 0.229 30.520 30.300 -0.014 0.000 1.056 342 R HN 0.271 nan 8.270 nan 0.000 0.506 343 V N 2.173 122.159 119.914 0.121 0.000 5.915 343 V HA -0.264 3.846 4.120 -0.018 0.000 0.250 343 V C -0.493 175.818 176.094 0.363 0.000 0.647 343 V CA 1.289 63.801 62.300 0.353 0.000 0.573 343 V CB -1.743 30.316 31.823 0.392 0.000 0.266 343 V HN 0.429 nan 8.190 nan 0.000 0.580 344 E N 2.012 122.442 120.200 0.384 0.000 2.114 344 E HA 0.708 5.047 4.350 -0.018 0.000 0.266 344 E C -0.354 176.391 176.600 0.242 0.000 0.896 344 E CA -0.512 55.994 56.400 0.176 0.000 0.750 344 E CB 1.453 31.207 29.700 0.091 0.000 1.121 344 E HN 0.635 nan 8.360 nan 0.000 0.413 345 F N -0.330 119.554 119.950 -0.112 0.000 2.654 345 F HA 0.668 5.184 4.527 -0.018 0.000 0.308 345 F C -0.735 174.823 175.800 -0.403 0.000 1.108 345 F CA -0.913 56.856 58.000 -0.385 0.000 0.957 345 F CB 1.255 39.772 39.000 -0.804 0.000 1.309 345 F HN 0.196 nan 8.300 nan 0.000 0.446 346 T N -1.156 113.230 114.554 -0.279 0.000 2.864 346 T HA 0.786 5.126 4.350 -0.018 0.000 0.289 346 T C -1.458 173.084 174.700 -0.264 0.000 1.082 346 T CA -0.779 61.136 62.100 -0.308 0.000 1.009 346 T CB 1.985 70.766 68.868 -0.146 0.000 1.234 346 T HN 0.510 nan 8.240 nan 0.000 0.526 347 F N 0.826 120.800 119.950 0.039 0.000 2.495 347 F HA 0.621 5.137 4.527 -0.018 0.000 0.327 347 F C -2.265 173.417 175.800 -0.197 0.000 1.103 347 F CA -2.284 55.684 58.000 -0.052 0.000 0.949 347 F CB 1.147 40.088 39.000 -0.098 0.000 1.142 347 F HN 0.387 nan 8.300 nan 0.000 0.457 348 P HA 0.128 nan 4.420 nan 0.000 0.272 348 P C 0.225 177.301 177.300 -0.375 0.000 1.223 348 P CA -0.182 62.707 63.100 -0.350 0.000 0.784 348 P CB 0.767 32.025 31.700 -0.737 0.000 0.923 349 D N 0.963 121.248 120.400 -0.191 0.000 2.221 349 D HA -0.155 4.474 4.640 -0.018 0.000 0.204 349 D C 1.452 177.704 176.300 -0.080 0.000 0.982 349 D CA 1.332 55.275 54.000 -0.095 0.000 0.857 349 D CB -0.385 40.413 40.800 -0.003 0.000 0.934 349 D HN 0.506 nan 8.370 nan 0.000 0.475 350 F N 0.276 120.216 119.950 -0.016 0.000 2.661 350 F HA 0.111 4.628 4.527 -0.018 0.000 0.298 350 F C 0.770 176.540 175.800 -0.050 0.000 1.137 350 F CA -0.412 57.572 58.000 -0.027 0.000 1.454 350 F CB -0.874 38.113 39.000 -0.023 0.000 1.103 350 F HN -0.345 nan 8.300 nan 0.000 0.577 351 V N 2.349 122.068 119.914 -0.325 0.000 2.521 351 V HA 0.064 4.174 4.120 -0.018 0.000 0.286 351 V C 0.747 176.715 176.094 -0.211 0.000 1.034 351 V CA -0.351 61.803 62.300 -0.243 0.000 1.045 351 V CB 0.395 31.966 31.823 -0.420 0.000 0.974 351 V HN 0.292 nan 8.190 nan 0.000 0.480 352 T N 4.221 118.689 114.554 -0.143 0.000 2.856 352 T HA 0.248 4.588 4.350 -0.018 0.000 0.306 352 T C 1.555 176.097 174.700 -0.263 0.000 1.062 352 T CA 0.351 62.374 62.100 -0.128 0.000 1.083 352 T CB 1.066 69.941 68.868 0.011 0.000 0.984 352 T HN 0.988 nan 8.240 nan 0.000 0.542 353 E N 1.301 121.397 120.200 -0.173 0.000 2.150 353 E HA -0.032 4.308 4.350 -0.018 0.000 0.193 353 E C 2.404 178.888 176.600 -0.194 0.000 0.985 353 E CA 1.378 57.666 56.400 -0.187 0.000 0.814 353 E CB -1.242 28.404 29.700 -0.090 0.000 0.752 353 E HN 0.825 nan 8.360 nan 0.000 0.466 354 G N 0.373 109.093 108.800 -0.133 0.000 2.402 354 G HA2 0.047 3.996 3.960 -0.018 0.000 0.216 354 G HA3 0.047 3.996 3.960 -0.018 0.000 0.216 354 G C 2.022 176.590 174.900 -0.554 0.000 1.162 354 G CA 1.678 46.731 45.100 -0.077 0.000 0.777 354 G HN 0.870 nan 8.290 nan 0.000 0.539 355 A N 0.861 123.053 122.820 -1.046 0.000 1.930 355 A HA 0.042 4.351 4.320 -0.018 0.000 0.217 355 A C 2.445 179.551 177.584 -0.796 0.000 1.175 355 A CA 1.536 52.728 52.037 -1.408 0.000 0.627 355 A CB -0.313 17.956 19.000 -1.219 0.000 0.815 355 A HN 0.355 nan 8.150 nan 0.000 0.443 356 R N -0.535 119.545 120.500 -0.700 0.000 2.115 356 R HA -0.101 4.228 4.340 -0.018 0.000 0.230 356 R C 1.883 178.009 176.300 -0.291 0.000 1.111 356 R CA 1.427 57.082 56.100 -0.742 0.000 0.976 356 R CB -0.368 29.359 30.300 -0.954 0.000 0.870 356 R HN 0.680 nan 8.270 nan 0.000 0.445 357 D N 0.384 120.659 120.400 -0.208 0.000 2.117 357 D HA -0.153 4.477 4.640 -0.018 0.000 0.198 357 D C 1.735 178.028 176.300 -0.011 0.000 0.982 357 D CA 0.641 54.628 54.000 -0.022 0.000 0.828 357 D CB 0.095 40.955 40.800 0.100 0.000 0.967 357 D HN 0.032 nan 8.370 nan 0.000 0.464 358 L N 0.490 121.591 121.223 -0.203 0.000 2.017 358 L HA -0.067 4.263 4.340 -0.018 0.000 0.208 358 L C 2.081 178.867 176.870 -0.139 0.000 1.073 358 L CA 1.628 56.284 54.840 -0.306 0.000 0.745 358 L CB -0.562 41.145 42.059 -0.585 0.000 0.894 358 L HN 0.216 nan 8.230 nan 0.000 0.432 359 I N -1.095 119.394 120.570 -0.135 0.000 2.361 359 I HA -0.254 3.905 4.170 -0.018 0.000 0.251 359 I C 2.226 178.375 176.117 0.053 0.000 1.133 359 I CA 1.237 62.512 61.300 -0.042 0.000 1.413 359 I CB -0.398 37.652 38.000 0.083 0.000 1.073 359 I HN 0.213 nan 8.210 nan 0.000 0.424 360 S N 0.322 116.127 115.700 0.176 0.000 2.453 360 S HA -0.030 4.429 4.470 -0.018 0.000 0.231 360 S C 1.961 176.657 174.600 0.160 0.000 1.005 360 S CA 0.815 59.171 58.200 0.261 0.000 0.949 360 S CB -0.121 63.237 63.200 0.264 0.000 0.774 360 S HN 0.412 nan 8.310 nan 0.000 0.510 361 R N 0.467 121.029 120.500 0.103 0.000 2.200 361 R HA 0.223 4.552 4.340 -0.018 0.000 0.208 361 R C 1.689 178.040 176.300 0.085 0.000 1.033 361 R CA 0.549 56.709 56.100 0.101 0.000 1.000 361 R CB -0.178 30.186 30.300 0.107 0.000 0.906 361 R HN 0.345 nan 8.270 nan 0.000 0.462 362 L N 0.378 121.621 121.223 0.034 0.000 2.307 362 L HA 0.068 4.397 4.340 -0.018 0.000 0.211 362 L C 0.978 177.841 176.870 -0.011 0.000 1.099 362 L CA 0.468 55.313 54.840 0.007 0.000 0.816 362 L CB 0.143 42.163 42.059 -0.065 0.000 0.952 362 L HN 0.100 nan 8.230 nan 0.000 0.455 363 L N 1.267 122.446 121.223 -0.072 0.000 2.719 363 L HA 0.190 4.520 4.340 -0.018 0.000 0.236 363 L C -0.137 176.897 176.870 0.273 0.000 1.285 363 L CA -0.147 54.611 54.840 -0.137 0.000 1.222 363 L CB -0.233 41.544 42.059 -0.470 0.000 1.493 363 L HN -0.005 nan 8.230 nan 0.000 0.415 364 K N -0.276 120.327 120.400 0.338 0.000 2.156 364 K HA 0.116 4.425 4.320 -0.018 0.000 0.271 364 K C 0.691 177.494 176.600 0.338 0.000 0.995 364 K CA -0.444 56.029 56.287 0.310 0.000 0.890 364 K CB 1.814 34.438 32.500 0.206 0.000 1.073 364 K HN 0.161 nan 8.250 nan 0.000 0.454 365 H N 2.019 121.213 119.070 0.206 0.000 2.352 365 H HA -0.150 4.395 4.556 -0.018 0.000 0.299 365 H C 0.280 175.623 175.328 0.026 0.000 1.097 365 H CA 1.780 57.881 56.048 0.089 0.000 1.311 365 H CB 0.241 30.032 29.762 0.048 0.000 1.377 365 H HN 0.476 nan 8.280 nan 0.000 0.504 366 N N 1.088 119.834 118.700 0.077 0.000 2.437 366 N HA 0.060 4.789 4.740 -0.018 0.000 0.243 366 N C -1.777 173.747 175.510 0.023 0.000 1.041 366 N CA -2.132 50.929 53.050 0.019 0.000 0.940 366 N CB 1.146 39.691 38.487 0.097 0.000 1.133 366 N HN 0.128 nan 8.380 nan 0.000 0.506 367 P HA -0.205 nan 4.420 nan 0.000 0.218 367 P C 0.890 178.215 177.300 0.042 0.000 1.146 367 P CA 1.161 64.272 63.100 0.019 0.000 0.813 367 P CB 0.120 31.809 31.700 -0.018 0.000 0.778 368 S N -0.803 114.916 115.700 0.032 0.000 2.474 368 S HA -0.121 4.338 4.470 -0.018 0.000 0.235 368 S C 1.885 176.517 174.600 0.052 0.000 0.997 368 S CA 0.597 58.820 58.200 0.037 0.000 0.949 368 S CB -0.934 62.283 63.200 0.028 0.000 0.766 368 S HN 0.262 nan 8.310 nan 0.000 0.517 369 Q N 0.238 120.077 119.800 0.065 0.000 2.392 369 Q HA 0.224 4.553 4.340 -0.018 0.000 0.203 369 Q C 0.210 176.263 176.000 0.089 0.000 0.917 369 Q CA -0.015 55.834 55.803 0.076 0.000 0.939 369 Q CB 0.251 29.040 28.738 0.086 0.000 1.063 369 Q HN 0.545 nan 8.270 nan 0.000 0.516 370 R N 2.265 122.822 120.500 0.096 0.000 2.539 370 R HA 0.179 4.508 4.340 -0.018 0.000 0.275 370 R C -2.168 174.189 176.300 0.095 0.000 1.077 370 R CA -1.488 54.677 56.100 0.108 0.000 1.097 370 R CB 0.022 30.399 30.300 0.127 0.000 1.018 370 R HN 0.010 nan 8.270 nan 0.000 0.483 371 P HA 0.005 nan 4.420 nan 0.000 0.273 371 P C -0.562 176.792 177.300 0.090 0.000 1.250 371 P CA -0.026 63.127 63.100 0.089 0.000 0.793 371 P CB 0.708 32.466 31.700 0.096 0.000 1.011 372 M N 0.609 120.259 119.600 0.083 0.000 2.291 372 M HA 0.165 4.634 4.480 -0.018 0.000 0.324 372 M C 1.883 178.228 176.300 0.076 0.000 1.148 372 M CA -0.550 54.801 55.300 0.085 0.000 1.104 372 M CB 0.516 33.162 32.600 0.077 0.000 1.483 372 M HN 0.231 nan 8.290 nan 0.000 0.467 373 L N 1.326 122.586 121.223 0.062 0.000 2.081 373 L HA -0.305 4.025 4.340 -0.018 0.000 0.212 373 L C 3.134 180.033 176.870 0.048 0.000 1.080 373 L CA 1.994 56.854 54.840 0.033 0.000 0.754 373 L CB -0.983 41.061 42.059 -0.026 0.000 0.893 373 L HN 0.949 nan 8.230 nan 0.000 0.433 374 R N 0.389 120.922 120.500 0.055 0.000 2.148 374 R HA -0.156 4.173 4.340 -0.018 0.000 0.227 374 R C 1.862 178.203 176.300 0.068 0.000 1.103 374 R CA 1.667 57.801 56.100 0.058 0.000 0.983 374 R CB -1.137 29.196 30.300 0.055 0.000 0.874 374 R HN 0.546 nan 8.270 nan 0.000 0.451 375 E N 0.062 120.307 120.200 0.075 0.000 2.158 375 E HA -0.049 4.290 4.350 -0.018 0.000 0.191 375 E C 2.076 178.748 176.600 0.120 0.000 0.982 375 E CA 0.983 57.436 56.400 0.088 0.000 0.823 375 E CB 0.055 29.807 29.700 0.087 0.000 0.766 375 E HN 0.341 nan 8.360 nan 0.000 0.468 376 V N 1.568 121.550 119.914 0.114 0.000 2.343 376 V HA -0.238 3.871 4.120 -0.018 0.000 0.247 376 V C 2.195 178.377 176.094 0.146 0.000 1.051 376 V CA 1.422 63.802 62.300 0.134 0.000 1.036 376 V CB -0.381 31.497 31.823 0.092 0.000 0.654 376 V HN 0.288 nan 8.190 nan 0.000 0.451 377 L N -0.421 120.866 121.223 0.107 0.000 2.456 377 L HA -0.105 4.225 4.340 -0.018 0.000 0.224 377 L C 2.101 179.029 176.870 0.096 0.000 1.148 377 L CA 1.210 56.106 54.840 0.093 0.000 0.825 377 L CB -0.380 41.721 42.059 0.069 0.000 0.937 377 L HN 0.414 nan 8.230 nan 0.000 0.450 378 E N -2.139 118.127 120.200 0.109 0.000 2.498 378 E HA 0.012 4.351 4.350 -0.018 0.000 0.203 378 E C 0.422 177.088 176.600 0.110 0.000 1.013 378 E CA -0.244 56.209 56.400 0.088 0.000 0.927 378 E CB 0.379 30.116 29.700 0.062 0.000 1.012 378 E HN 0.304 nan 8.360 nan 0.000 0.482 379 H N 1.435 120.554 119.070 0.081 0.000 2.928 379 H HA -0.002 4.544 4.556 -0.018 0.000 0.338 379 H C -1.854 173.540 175.328 0.110 0.000 1.047 379 H CA -1.176 54.936 56.048 0.107 0.000 1.435 379 H CB 1.305 31.156 29.762 0.148 0.000 1.428 379 H HN -0.095 nan 8.280 nan 0.000 0.590 380 P HA -0.142 nan 4.420 nan 0.000 0.219 380 P C 1.307 178.753 177.300 0.243 0.000 1.146 380 P CA 1.118 64.248 63.100 0.049 0.000 0.808 380 P CB -0.097 31.564 31.700 -0.065 0.000 0.779 381 W N 0.025 121.554 121.300 0.380 0.000 2.409 381 W HA -0.028 4.621 4.660 -0.018 0.000 0.299 381 W C 1.922 178.526 176.519 0.142 0.000 1.203 381 W CA 1.068 58.552 57.345 0.233 0.000 1.298 381 W CB -0.686 28.890 29.460 0.193 0.000 1.127 381 W HN -0.208 nan 8.180 nan 0.000 0.528 382 I N -0.358 120.342 120.570 0.218 0.000 2.202 382 I HA -0.299 3.860 4.170 -0.018 0.000 0.242 382 I C 2.326 178.396 176.117 -0.078 0.000 1.091 382 I CA 1.753 63.036 61.300 -0.029 0.000 1.368 382 I CB -0.956 37.127 38.000 0.138 0.000 1.058 382 I HN -0.170 nan 8.210 nan 0.000 0.410 383 T N 0.571 115.134 114.554 0.014 0.000 2.833 383 T HA -0.123 4.217 4.350 -0.018 0.000 0.269 383 T C 1.862 176.529 174.700 -0.055 0.000 1.054 383 T CA 1.426 63.519 62.100 -0.010 0.000 1.135 383 T CB -0.139 68.742 68.868 0.020 0.000 0.869 383 T HN 0.469 nan 8.240 nan 0.000 0.466 384 A N 1.681 124.454 122.820 -0.079 0.000 1.975 384 A HA 0.059 4.368 4.320 -0.018 0.000 0.215 384 A C 1.843 179.324 177.584 -0.172 0.000 1.170 384 A CA 0.705 52.682 52.037 -0.100 0.000 0.656 384 A CB -0.063 18.898 19.000 -0.066 0.000 0.821 384 A HN 0.386 nan 8.150 nan 0.000 0.449 385 N N 0.320 118.839 118.700 -0.303 0.000 2.279 385 N HA 0.139 4.868 4.740 -0.018 0.000 0.226 385 N C -0.528 174.822 175.510 -0.268 0.000 1.126 385 N CA 0.795 53.635 53.050 -0.351 0.000 0.846 385 N CB 0.415 38.516 38.487 -0.645 0.000 1.050 385 N HN 0.301 nan 8.380 nan 0.000 0.502 386 S N -0.181 115.410 115.700 -0.182 0.000 2.753 386 S HA -0.132 4.327 4.470 -0.018 0.000 0.856 386 S C -0.755 173.784 174.600 -0.101 0.000 0.814 386 S CA 0.033 58.160 58.200 -0.121 0.000 1.543 386 S CB -0.913 62.217 63.200 -0.116 0.000 1.109 386 S HN 0.391 nan 8.310 nan 0.000 0.287 387 S N 0.000 115.667 115.700 -0.055 0.000 2.498 387 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 387 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 387 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 387 S HN 0.000 nan 8.310 nan 0.000 0.517