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 3d2i_1_A DATA FIRST_RESID 140 DATA SEQUENCE QWTLEDFDIG RPLGKGKFGN VYLARERQSK FILALKVLFK TQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE RFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS NGELKIADFG DATA SEQUENCE WSVHAPXXXX XXXCGTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGM DATA SEQUENCE PPFEAHTYQE TYRRISRVEF TFPDFVTEGA RDLISRLLKH NASQRLTLAE DATA SEQUENCE VLEHPWIKAN 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 140 Q HA 0.000 nan 4.340 nan 0.000 0.214 140 Q C 0.000 175.794 176.000 -0.344 0.000 1.003 140 Q CA 0.000 55.633 55.803 -0.282 0.000 1.022 140 Q CB 0.000 nan 28.738 nan 0.000 1.108 141 W N 1.482 122.656 121.300 -0.209 0.000 2.148 141 W HA 0.491 5.159 4.660 0.014 0.000 0.347 141 W C 1.157 177.232 176.519 -0.741 0.000 1.288 141 W CA 1.316 58.383 57.345 -0.463 0.000 1.252 141 W CB 1.166 30.365 29.460 -0.435 0.000 1.156 141 W HN 0.708 nan 8.180 nan 0.000 0.580 142 T N 0.013 114.278 114.554 -0.482 0.000 2.906 142 T HA 0.287 4.646 4.350 0.015 0.000 0.295 142 T C 0.451 174.936 174.700 -0.359 0.000 1.075 142 T CA -1.026 60.807 62.100 -0.444 0.000 1.005 142 T CB 1.510 70.271 68.868 -0.178 0.000 1.136 142 T HN 0.522 nan 8.240 nan 0.000 0.498 143 L N 1.034 122.248 121.223 -0.014 0.000 2.081 143 L HA -0.165 4.184 4.340 0.015 0.000 0.212 143 L C 2.736 179.623 176.870 0.029 0.000 1.080 143 L CA 2.322 57.225 54.840 0.105 0.000 0.754 143 L CB -0.487 41.572 42.059 0.001 0.000 0.893 143 L HN 0.947 nan 8.230 nan 0.000 0.433 144 E N -1.272 118.904 120.200 -0.039 0.000 2.396 144 E HA -0.240 4.120 4.350 0.015 0.000 0.200 144 E C 1.032 177.563 176.600 -0.116 0.000 1.023 144 E CA 1.096 57.460 56.400 -0.059 0.000 0.857 144 E CB -0.253 29.412 29.700 -0.057 0.000 0.775 144 E HN 0.490 nan 8.360 nan 0.000 0.525 145 D N -0.123 120.142 120.400 -0.226 0.000 2.347 145 D HA 0.045 4.694 4.640 0.015 0.000 0.215 145 D C -0.462 175.508 176.300 -0.551 0.000 0.976 145 D CA 0.587 54.341 54.000 -0.411 0.000 0.884 145 D CB 0.098 40.582 40.800 -0.527 0.000 0.915 145 D HN 0.113 nan 8.370 nan 0.000 0.526 146 F N 0.795 120.709 119.950 -0.061 0.000 2.520 146 F HA 0.262 4.797 4.527 0.014 0.000 0.322 146 F C 0.363 176.129 175.800 -0.056 0.000 1.103 146 F CA -1.218 56.742 58.000 -0.067 0.000 0.926 146 F CB 1.419 40.373 39.000 -0.078 0.000 1.154 146 F HN -0.403 nan 8.300 nan 0.000 0.453 147 D N 3.739 124.231 120.400 0.153 0.000 2.339 147 D HA 0.236 4.886 4.640 0.015 0.000 0.241 147 D C -0.009 176.323 176.300 0.054 0.000 1.183 147 D CA -0.044 53.997 54.000 0.069 0.000 0.859 147 D CB 0.935 41.758 40.800 0.038 0.000 1.067 147 D HN 0.140 nan 8.370 nan 0.000 0.484 148 I N 2.680 123.257 120.570 0.013 0.000 2.396 148 I HA 0.210 4.390 4.170 0.015 0.000 0.289 148 I C 1.368 177.478 176.117 -0.013 0.000 1.056 148 I CA -0.042 61.240 61.300 -0.030 0.000 1.365 148 I CB 0.677 38.600 38.000 -0.128 0.000 1.407 148 I HN 0.278 nan 8.210 nan 0.000 0.509 149 G N 7.369 116.182 108.800 0.022 0.000 3.075 149 G HA2 0.404 4.373 3.960 0.015 0.000 0.156 149 G HA3 0.404 4.373 3.960 0.015 0.000 0.156 149 G C 0.102 175.067 174.900 0.110 0.000 1.403 149 G CA -0.606 44.517 45.100 0.038 0.000 1.033 149 G HN 0.654 nan 8.290 nan 0.000 0.589 150 R N 0.166 120.725 120.500 0.098 0.000 2.531 150 R HA 0.465 4.814 4.340 0.015 0.000 0.273 150 R C -2.773 173.629 176.300 0.170 0.000 1.070 150 R CA -1.101 55.077 56.100 0.130 0.000 1.112 150 R CB 0.706 31.047 30.300 0.069 0.000 1.049 150 R HN 0.090 nan 8.270 nan 0.000 0.508 151 P HA 0.014 nan 4.420 nan 0.000 0.267 151 P C -0.288 176.982 177.300 -0.050 0.000 1.205 151 P CA 0.041 63.096 63.100 -0.076 0.000 0.765 151 P CB 0.591 32.241 31.700 -0.082 0.000 0.828 152 L N 1.851 123.022 121.223 -0.087 0.000 2.585 152 L HA 0.404 4.753 4.340 0.015 0.000 0.226 152 L C 1.053 177.909 176.870 -0.022 0.000 1.113 152 L CA 0.384 55.223 54.840 -0.002 0.000 0.876 152 L CB -0.038 42.056 42.059 0.057 0.000 1.072 152 L HN 0.606 nan 8.230 nan 0.000 0.468 153 G N -1.067 107.679 108.800 -0.089 0.000 2.340 153 G HA2 0.169 4.138 3.960 0.015 0.000 0.300 153 G HA3 0.169 4.138 3.960 0.015 0.000 0.300 153 G C -1.752 173.087 174.900 -0.102 0.000 1.488 153 G CA -0.699 44.362 45.100 -0.065 0.000 0.878 153 G HN -0.277 nan 8.290 nan 0.000 0.618 154 K N -0.713 119.652 120.400 -0.058 0.000 2.221 154 K HA 0.892 5.222 4.320 0.015 0.000 0.258 154 K C 0.460 177.049 176.600 -0.018 0.000 0.944 154 K CA -0.088 56.174 56.287 -0.042 0.000 0.823 154 K CB 1.735 34.224 32.500 -0.019 0.000 1.113 154 K HN 1.542 nan 8.250 nan 0.000 0.431 155 G N -0.137 108.670 108.800 0.010 0.000 2.569 155 G HA2 0.496 4.465 3.960 0.015 0.000 0.300 155 G HA3 0.496 4.465 3.960 0.015 0.000 0.300 155 G C 0.878 175.820 174.900 0.070 0.000 1.269 155 G CA -0.193 44.934 45.100 0.044 0.000 0.959 155 G HN 0.659 nan 8.290 nan 0.000 0.478 156 K N -0.360 120.096 120.400 0.092 0.000 2.097 156 K HA 0.064 4.393 4.320 0.015 0.000 0.206 156 K C 1.862 178.449 176.600 -0.020 0.000 1.049 156 K CA 1.789 58.098 56.287 0.037 0.000 0.933 156 K CB -0.668 31.866 32.500 0.056 0.000 0.717 156 K HN 0.446 nan 8.250 nan 0.000 0.442 157 F N -0.691 119.289 119.950 0.049 0.000 2.698 157 F HA 0.358 4.895 4.527 0.015 0.000 0.295 157 F C 1.392 177.253 175.800 0.102 0.000 1.124 157 F CA 0.752 58.788 58.000 0.061 0.000 1.426 157 F CB 1.071 40.089 39.000 0.029 0.000 1.120 157 F HN 0.513 nan 8.300 nan 0.000 0.583 158 G N -0.903 108.038 108.800 0.235 0.000 2.315 158 G HA2 0.178 4.147 3.960 0.015 0.000 0.294 158 G HA3 0.178 4.147 3.960 0.015 0.000 0.294 158 G C -1.885 173.079 174.900 0.106 0.000 1.300 158 G CA -0.984 44.236 45.100 0.201 0.000 0.843 158 G HN -0.167 nan 8.290 nan 0.000 0.527 159 N N -0.945 117.803 118.700 0.080 0.000 2.430 159 N HA 0.673 5.422 4.740 0.015 0.000 0.298 159 N C -0.377 175.026 175.510 -0.177 0.000 1.130 159 N CA -0.420 52.574 53.050 -0.092 0.000 0.894 159 N CB 2.086 40.459 38.487 -0.190 0.000 1.209 159 N HN 0.436 nan 8.380 nan 0.000 0.503 160 V N 1.946 121.684 119.914 -0.293 0.000 2.398 160 V HA 0.449 4.579 4.120 0.015 0.000 0.286 160 V C -0.917 174.954 176.094 -0.373 0.000 1.026 160 V CA -0.601 61.585 62.300 -0.190 0.000 0.868 160 V CB 0.089 31.871 31.823 -0.069 0.000 0.982 160 V HN 0.488 nan 8.190 nan 0.000 0.443 161 Y N 3.201 123.518 120.300 0.027 0.000 2.446 161 Y HA 0.609 5.167 4.550 0.014 0.000 0.345 161 Y C -0.071 175.815 175.900 -0.023 0.000 0.984 161 Y CA -1.041 57.066 58.100 0.010 0.000 1.058 161 Y CB 1.909 40.375 38.460 0.011 0.000 1.220 161 Y HN 0.567 nan 8.280 nan 0.000 0.455 162 L N 2.885 124.166 121.223 0.097 0.000 2.453 162 L HA 0.624 4.973 4.340 0.015 0.000 0.272 162 L C -0.247 176.603 176.870 -0.033 0.000 1.182 162 L CA 0.364 55.170 54.840 -0.056 0.000 0.858 162 L CB -0.046 41.921 42.059 -0.153 0.000 1.120 162 L HN 0.754 nan 8.230 nan 0.000 0.474 163 A N 5.745 128.515 122.820 -0.085 0.000 2.566 163 A HA 0.822 5.152 4.320 0.015 0.000 0.292 163 A C -0.978 176.604 177.584 -0.002 0.000 1.112 163 A CA -0.809 51.203 52.037 -0.041 0.000 0.707 163 A CB 1.335 20.269 19.000 -0.109 0.000 1.302 163 A HN 0.701 nan 8.150 nan 0.000 0.409 164 R N 1.012 121.570 120.500 0.096 0.000 2.532 164 R HA 0.305 4.655 4.340 0.015 0.000 0.297 164 R C -1.121 175.317 176.300 0.231 0.000 0.984 164 R CA -0.506 55.667 56.100 0.121 0.000 0.884 164 R CB 1.449 31.775 30.300 0.042 0.000 1.182 164 R HN 0.787 nan 8.270 nan 0.000 0.442 165 E N 3.957 124.301 120.200 0.239 0.000 2.220 165 E HA -0.004 4.355 4.350 0.015 0.000 0.272 165 E C 0.406 177.009 176.600 0.006 0.000 1.099 165 E CA 0.292 56.731 56.400 0.065 0.000 0.907 165 E CB 0.652 30.381 29.700 0.047 0.000 1.022 165 E HN 0.567 nan 8.360 nan 0.000 0.428 166 R N 2.942 123.401 120.500 -0.068 0.000 2.117 166 R HA -0.245 4.104 4.340 0.015 0.000 0.243 166 R C 1.973 178.262 176.300 -0.018 0.000 1.143 166 R CA 1.964 58.041 56.100 -0.038 0.000 0.968 166 R CB 0.076 30.337 30.300 -0.066 0.000 0.863 166 R HN 0.497 nan 8.270 nan 0.000 0.444 167 Q N -0.440 119.349 119.800 -0.018 0.000 1.994 167 Q HA -0.084 4.265 4.340 0.015 0.000 0.198 167 Q C 2.125 178.140 176.000 0.024 0.000 0.976 167 Q CA 2.147 57.949 55.803 -0.002 0.000 0.828 167 Q CB 0.127 28.862 28.738 -0.006 0.000 0.894 167 Q HN 0.357 nan 8.270 nan 0.000 0.432 168 S N -0.683 115.049 115.700 0.054 0.000 2.527 168 S HA 0.079 4.559 4.470 0.015 0.000 0.222 168 S C 0.342 175.005 174.600 0.106 0.000 0.985 168 S CA 0.407 58.658 58.200 0.086 0.000 0.921 168 S CB 0.065 63.334 63.200 0.116 0.000 0.772 168 S HN 0.339 nan 8.310 nan 0.000 0.529 169 K N -0.404 120.049 120.400 0.087 0.000 3.209 169 K HA -0.186 4.143 4.320 0.015 0.000 0.289 169 K C -0.375 176.281 176.600 0.093 0.000 1.191 169 K CA 0.619 56.948 56.287 0.069 0.000 0.851 169 K CB -2.330 30.191 32.500 0.035 0.000 1.242 169 K HN 0.542 nan 8.250 nan 0.000 0.480 170 F N 1.585 121.535 119.950 -0.000 0.000 2.484 170 F HA 0.185 4.720 4.527 0.015 0.000 0.360 170 F C 0.750 176.549 175.800 -0.003 0.000 1.101 170 F CA -0.587 57.411 58.000 -0.003 0.000 1.251 170 F CB 0.511 39.497 39.000 -0.023 0.000 1.132 170 F HN -0.096 nan 8.300 nan 0.000 0.570 171 I N 7.765 128.088 120.570 -0.413 0.000 2.331 171 I HA 0.310 4.490 4.170 0.015 0.000 0.292 171 I C -0.173 175.885 176.117 -0.098 0.000 0.998 171 I CA -0.291 60.868 61.300 -0.236 0.000 1.267 171 I CB 0.650 38.483 38.000 -0.278 0.000 1.386 171 I HN 0.617 nan 8.210 nan 0.000 0.476 172 L N 4.208 125.442 121.223 0.020 0.000 2.357 172 L HA 1.046 5.395 4.340 0.015 0.000 0.244 172 L C -0.743 176.146 176.870 0.032 0.000 1.115 172 L CA -0.985 53.938 54.840 0.138 0.000 0.919 172 L CB 1.833 43.994 42.059 0.170 0.000 1.532 172 L HN 0.430 nan 8.230 nan 0.000 0.416 173 A N 0.738 123.618 122.820 0.100 0.000 2.355 173 A HA 0.855 5.184 4.320 0.015 0.000 0.317 173 A C -1.145 176.446 177.584 0.012 0.000 1.094 173 A CA -0.439 51.641 52.037 0.071 0.000 0.764 173 A CB 1.357 20.458 19.000 0.168 0.000 1.230 173 A HN 0.665 nan 8.150 nan 0.000 0.448 174 L N 2.457 123.682 121.223 0.004 0.000 2.319 174 L HA 0.418 4.767 4.340 0.015 0.000 0.281 174 L C 0.141 177.073 176.870 0.103 0.000 1.005 174 L CA -0.440 54.401 54.840 0.001 0.000 0.828 174 L CB 1.711 43.724 42.059 -0.077 0.000 1.227 174 L HN 0.725 nan 8.230 nan 0.000 0.415 175 K N 3.044 123.485 120.400 0.068 0.000 2.258 175 K HA 0.413 4.742 4.320 0.015 0.000 0.284 175 K C -0.997 175.631 176.600 0.047 0.000 1.051 175 K CA -0.491 55.831 56.287 0.058 0.000 0.923 175 K CB 1.409 33.920 32.500 0.019 0.000 1.046 175 K HN 0.293 nan 8.250 nan 0.000 0.474 176 V N 6.898 126.849 119.914 0.062 0.000 2.333 176 V HA 0.291 4.420 4.120 0.015 0.000 0.274 176 V C -0.096 175.874 176.094 -0.207 0.000 1.028 176 V CA -0.706 61.527 62.300 -0.111 0.000 0.851 176 V CB 0.804 32.650 31.823 0.038 0.000 1.000 176 V HN 0.644 nan 8.190 nan 0.000 0.456 177 L N 4.906 125.934 121.223 -0.325 0.000 2.325 177 L HA 0.612 4.961 4.340 0.015 0.000 0.278 177 L C -0.604 176.082 176.870 -0.307 0.000 1.023 177 L CA -0.405 54.336 54.840 -0.166 0.000 0.811 177 L CB 1.664 43.675 42.059 -0.079 0.000 1.249 177 L HN 0.389 nan 8.230 nan 0.000 0.431 178 F N 1.077 121.013 119.950 -0.023 0.000 2.404 178 F HA 0.318 4.853 4.527 0.012 0.000 0.345 178 F C 1.370 177.166 175.800 -0.008 0.000 1.110 178 F CA -0.127 57.854 58.000 -0.032 0.000 1.130 178 F CB 1.351 40.344 39.000 -0.012 0.000 1.129 178 F HN 0.631 nan 8.300 nan 0.000 0.500 179 K N 0.933 121.410 120.400 0.128 0.000 2.148 179 K HA -0.095 4.234 4.320 0.015 0.000 0.204 179 K C 1.645 178.303 176.600 0.096 0.000 1.050 179 K CA 2.074 58.404 56.287 0.072 0.000 0.942 179 K CB -1.417 31.102 32.500 0.031 0.000 0.724 179 K HN 0.743 nan 8.250 nan 0.000 0.446 180 T N 0.684 115.312 114.554 0.124 0.000 2.821 180 T HA -0.145 4.215 4.350 0.015 0.000 0.267 180 T C 2.027 176.769 174.700 0.070 0.000 1.046 180 T CA 1.011 63.159 62.100 0.080 0.000 1.139 180 T CB -0.092 68.809 68.868 0.056 0.000 0.871 180 T HN 0.432 nan 8.240 nan 0.000 0.454 181 Q N 0.471 120.332 119.800 0.101 0.000 2.119 181 Q HA 0.081 4.431 4.340 0.015 0.000 0.201 181 Q C 2.427 178.531 176.000 0.173 0.000 0.972 181 Q CA 0.926 56.773 55.803 0.073 0.000 0.847 181 Q CB -0.321 28.452 28.738 0.058 0.000 0.903 181 Q HN 0.521 nan 8.270 nan 0.000 0.433 182 L N 0.465 121.812 121.223 0.208 0.000 2.072 182 L HA -0.193 4.156 4.340 0.015 0.000 0.205 182 L C 2.330 179.265 176.870 0.108 0.000 1.079 182 L CA 1.439 56.393 54.840 0.191 0.000 0.752 182 L CB -0.364 41.745 42.059 0.083 0.000 0.906 182 L HN 0.247 nan 8.230 nan 0.000 0.436 183 E N 0.812 121.059 120.200 0.078 0.000 2.208 183 E HA -0.150 4.210 4.350 0.015 0.000 0.193 183 E C 2.167 178.805 176.600 0.063 0.000 0.988 183 E CA 1.327 57.762 56.400 0.058 0.000 0.828 183 E CB -0.259 29.468 29.700 0.044 0.000 0.763 183 E HN 0.274 nan 8.360 nan 0.000 0.478 184 K N 1.287 121.727 120.400 0.066 0.000 2.057 184 K HA 0.230 4.559 4.320 0.015 0.000 0.206 184 K C 2.222 178.864 176.600 0.070 0.000 1.050 184 K CA 1.390 57.707 56.287 0.051 0.000 0.935 184 K CB -0.973 31.541 32.500 0.024 0.000 0.715 184 K HN 0.362 nan 8.250 nan 0.000 0.439 185 A N -0.444 122.444 122.820 0.112 0.000 2.275 185 A HA 0.476 4.805 4.320 0.015 0.000 0.212 185 A C 1.728 179.391 177.584 0.131 0.000 1.201 185 A CA 0.887 53.013 52.037 0.149 0.000 0.843 185 A CB -0.760 18.399 19.000 0.266 0.000 0.873 185 A HN 1.612 nan 8.150 nan 0.000 0.492 186 G N -0.407 108.451 108.800 0.098 0.000 2.338 186 G HA2 -0.170 3.799 3.960 0.015 0.000 0.296 186 G HA3 -0.170 3.799 3.960 0.015 0.000 0.296 186 G C 0.549 175.461 174.900 0.021 0.000 1.040 186 G CA 0.708 45.863 45.100 0.092 0.000 1.004 186 G HN 1.554 nan 8.290 nan 0.000 0.509 187 V N -5.273 114.575 119.914 -0.109 0.000 3.253 187 V HA 0.731 4.860 4.120 0.015 0.000 0.320 187 V C 1.815 177.644 176.094 -0.442 0.000 1.442 187 V CA 1.408 63.467 62.300 -0.402 0.000 1.097 187 V CB -0.324 31.255 31.823 -0.407 0.000 1.008 187 V HN 0.824 nan 8.190 nan 0.000 0.463 188 E N 1.956 122.026 120.200 -0.216 0.000 2.118 188 E HA -0.292 4.068 4.350 0.015 0.000 0.195 188 E C 2.021 178.543 176.600 -0.130 0.000 0.992 188 E CA 2.086 58.411 56.400 -0.124 0.000 0.804 188 E CB -1.128 28.565 29.700 -0.012 0.000 0.741 188 E HN 1.035 nan 8.360 nan 0.000 0.458 189 H N -0.958 118.072 119.070 -0.067 0.000 2.428 189 H HA 0.070 4.635 4.556 0.015 0.000 0.296 189 H C 2.058 177.325 175.328 -0.102 0.000 1.062 189 H CA 1.177 57.188 56.048 -0.061 0.000 1.350 189 H CB -0.137 29.603 29.762 -0.036 0.000 1.403 189 H HN 0.500 nan 8.280 nan 0.000 0.533 190 Q N 0.275 119.721 119.800 -0.590 0.000 2.079 190 Q HA -0.065 4.284 4.340 0.015 0.000 0.200 190 Q C 2.505 178.293 176.000 -0.354 0.000 0.974 190 Q CA 1.131 56.670 55.803 -0.439 0.000 0.840 190 Q CB 0.078 28.426 28.738 -0.650 0.000 0.898 190 Q HN 0.284 nan 8.270 nan 0.000 0.430 191 L N 0.768 121.767 121.223 -0.374 0.000 2.046 191 L HA -0.172 4.177 4.340 0.015 0.000 0.208 191 L C 2.288 178.962 176.870 -0.326 0.000 1.077 191 L CA 1.699 56.334 54.840 -0.341 0.000 0.747 191 L CB -0.258 41.618 42.059 -0.305 0.000 0.896 191 L HN 0.028 nan 8.230 nan 0.000 0.432 192 R N -1.444 118.919 120.500 -0.228 0.000 2.148 192 R HA -0.130 4.219 4.340 0.015 0.000 0.227 192 R C 2.547 178.777 176.300 -0.117 0.000 1.103 192 R CA 1.020 57.018 56.100 -0.170 0.000 0.983 192 R CB -0.002 30.288 30.300 -0.015 0.000 0.874 192 R HN 0.232 nan 8.270 nan 0.000 0.451 193 R N 0.405 120.850 120.500 -0.092 0.000 2.093 193 R HA -0.049 4.300 4.340 0.015 0.000 0.224 193 R C 1.902 178.160 176.300 -0.071 0.000 1.101 193 R CA 1.717 57.795 56.100 -0.038 0.000 0.979 193 R CB -0.422 29.877 30.300 -0.001 0.000 0.877 193 R HN 0.514 nan 8.270 nan 0.000 0.441 194 E N -0.219 119.898 120.200 -0.137 0.000 2.051 194 E HA -0.145 4.214 4.350 0.015 0.000 0.192 194 E C 1.946 178.461 176.600 -0.141 0.000 0.991 194 E CA 1.874 58.200 56.400 -0.123 0.000 0.799 194 E CB -0.142 29.464 29.700 -0.157 0.000 0.748 194 E HN 0.362 nan 8.360 nan 0.000 0.449 195 V N 1.220 121.004 119.914 -0.216 0.000 2.332 195 V HA -0.271 3.858 4.120 0.015 0.000 0.248 195 V C 2.749 178.770 176.094 -0.121 0.000 1.055 195 V CA 2.562 64.733 62.300 -0.215 0.000 1.038 195 V CB -1.260 30.316 31.823 -0.412 0.000 0.651 195 V HN 0.534 nan 8.190 nan 0.000 0.450 196 E N 0.052 120.204 120.200 -0.080 0.000 2.051 196 E HA -0.247 4.113 4.350 0.015 0.000 0.192 196 E C 1.985 178.599 176.600 0.022 0.000 0.991 196 E CA 1.912 58.304 56.400 -0.014 0.000 0.799 196 E CB -0.670 29.060 29.700 0.051 0.000 0.748 196 E HN 0.653 nan 8.360 nan 0.000 0.449 197 I N 0.308 120.884 120.570 0.009 0.000 2.226 197 I HA -0.260 3.919 4.170 0.015 0.000 0.245 197 I C 2.761 178.808 176.117 -0.116 0.000 1.100 197 I CA 1.344 62.637 61.300 -0.012 0.000 1.374 197 I CB -0.021 37.922 38.000 -0.095 0.000 1.057 197 I HN 0.297 nan 8.210 nan 0.000 0.413 198 Q N 0.041 119.731 119.800 -0.182 0.000 2.432 198 Q HA -0.055 4.294 4.340 0.015 0.000 0.205 198 Q C 2.282 178.195 176.000 -0.144 0.000 0.945 198 Q CA 1.281 56.949 55.803 -0.224 0.000 0.924 198 Q CB 0.106 28.719 28.738 -0.209 0.000 1.016 198 Q HN 0.590 nan 8.270 nan 0.000 0.503 199 S N -1.516 114.097 115.700 -0.146 0.000 2.489 199 S HA -0.074 4.405 4.470 0.015 0.000 0.228 199 S C 1.216 175.676 174.600 -0.232 0.000 0.995 199 S CA 0.686 58.773 58.200 -0.189 0.000 0.934 199 S CB -0.134 62.918 63.200 -0.247 0.000 0.771 199 S HN 0.459 nan 8.310 nan 0.000 0.522 200 H N 0.167 119.236 119.070 -0.003 0.000 2.557 200 H HA 0.454 5.019 4.556 0.016 0.000 0.281 200 H C 0.121 175.487 175.328 0.064 0.000 0.990 200 H CA -0.195 55.869 56.048 0.026 0.000 1.278 200 H CB 0.213 29.986 29.762 0.019 0.000 1.451 200 H HN 0.243 nan 8.280 nan 0.000 0.516 201 L N 2.318 123.633 121.223 0.153 0.000 2.367 201 L HA 0.273 4.622 4.340 0.015 0.000 0.275 201 L C -0.061 176.915 176.870 0.177 0.000 1.129 201 L CA -0.112 54.880 54.840 0.254 0.000 0.839 201 L CB 0.555 42.682 42.059 0.113 0.000 1.133 201 L HN 0.130 nan 8.230 nan 0.000 0.453 202 R N 2.636 123.261 120.500 0.208 0.000 2.500 202 R HA 0.491 4.840 4.340 0.015 0.000 0.299 202 R C -1.484 174.622 176.300 -0.323 0.000 1.038 202 R CA -0.940 55.145 56.100 -0.026 0.000 0.903 202 R CB 1.806 32.127 30.300 0.035 0.000 1.177 202 R HN 0.657 nan 8.270 nan 0.000 0.455 203 H N 2.411 121.260 119.070 -0.368 0.000 3.123 203 H HA 0.244 4.809 4.556 0.015 0.000 0.346 203 H C -1.920 173.299 175.328 -0.182 0.000 1.138 203 H CA -0.974 54.824 56.048 -0.415 0.000 1.273 203 H CB 2.390 31.779 29.762 -0.622 0.000 1.926 203 H HN 0.209 nan 8.280 nan 0.000 0.524 204 P HA -0.103 nan 4.420 nan 0.000 0.222 204 P C 0.062 177.339 177.300 -0.038 0.000 1.147 204 P CA 0.973 63.959 63.100 -0.191 0.000 0.790 204 P CB 0.458 32.007 31.700 -0.251 0.000 0.780 205 N N -0.100 118.676 118.700 0.127 0.000 2.276 205 N HA 0.184 4.933 4.740 0.015 0.000 0.212 205 N C 0.249 175.863 175.510 0.172 0.000 1.127 205 N CA 0.154 53.318 53.050 0.190 0.000 0.834 205 N CB 0.638 39.276 38.487 0.251 0.000 1.014 205 N HN 0.309 nan 8.380 nan 0.000 0.491 206 I N 1.249 121.912 120.570 0.155 0.000 2.439 206 I HA 0.186 4.366 4.170 0.015 0.000 0.285 206 I C -0.365 175.807 176.117 0.093 0.000 1.021 206 I CA -0.982 60.409 61.300 0.153 0.000 1.091 206 I CB 2.283 40.388 38.000 0.176 0.000 1.242 206 I HN -0.204 nan 8.210 nan 0.000 0.439 207 L N 7.182 128.466 121.223 0.102 0.000 2.534 207 L HA 0.126 4.475 4.340 0.015 0.000 0.271 207 L C 0.602 177.473 176.870 0.001 0.000 1.178 207 L CA 0.370 55.241 54.840 0.053 0.000 0.907 207 L CB -0.100 41.998 42.059 0.066 0.000 1.164 207 L HN 0.459 nan 8.230 nan 0.000 0.482 208 R N 5.132 125.568 120.500 -0.106 0.000 2.537 208 R HA 0.209 4.559 4.340 0.015 0.000 0.280 208 R C -0.637 175.452 176.300 -0.352 0.000 1.058 208 R CA -0.205 55.708 56.100 -0.312 0.000 1.057 208 R CB 0.374 30.312 30.300 -0.603 0.000 0.973 208 R HN 0.639 nan 8.270 nan 0.000 0.438 209 L N 3.687 124.724 121.223 -0.310 0.000 2.316 209 L HA 0.244 4.593 4.340 0.015 0.000 0.280 209 L C 0.078 176.833 176.870 -0.191 0.000 1.006 209 L CA -0.421 54.304 54.840 -0.192 0.000 0.836 209 L CB 0.889 42.899 42.059 -0.082 0.000 1.221 209 L HN 0.630 nan 8.230 nan 0.000 0.418 210 Y N 3.923 124.260 120.300 0.061 0.000 2.420 210 Y HA 0.320 4.879 4.550 0.015 0.000 0.292 210 Y C 1.487 177.473 175.900 0.144 0.000 1.119 210 Y CA 0.667 58.816 58.100 0.082 0.000 1.229 210 Y CB 0.483 38.978 38.460 0.058 0.000 1.026 210 Y HN 0.673 nan 8.280 nan 0.000 0.554 211 G N -1.093 107.891 108.800 0.307 0.000 2.359 211 G HA2 0.260 4.229 3.960 0.015 0.000 0.293 211 G HA3 0.260 4.229 3.960 0.015 0.000 0.293 211 G C -1.999 173.188 174.900 0.478 0.000 1.300 211 G CA -0.604 44.723 45.100 0.379 0.000 0.888 211 G HN 0.164 nan 8.290 nan 0.000 0.541 212 Y N -1.279 119.192 120.300 0.286 0.000 2.625 212 Y HA 0.855 5.414 4.550 0.015 0.000 0.338 212 Y C -0.955 175.214 175.900 0.449 0.000 1.123 212 Y CA -1.751 56.519 58.100 0.282 0.000 1.046 212 Y CB 1.980 40.511 38.460 0.119 0.000 1.299 212 Y HN 1.372 nan 8.280 nan 0.000 0.464 213 F N -0.138 119.895 119.950 0.138 0.000 2.662 213 F HA 0.826 5.362 4.527 0.015 0.000 0.312 213 F C -1.391 174.531 175.800 0.203 0.000 1.113 213 F CA -1.094 56.940 58.000 0.056 0.000 0.951 213 F CB 1.607 40.703 39.000 0.158 0.000 1.344 213 F HN 0.874 nan 8.300 nan 0.000 0.462 214 H N -1.327 117.837 119.070 0.158 0.000 2.946 214 H HA 0.696 5.260 4.556 0.013 0.000 0.365 214 H C -1.313 174.154 175.328 0.231 0.000 1.197 214 H CA -0.449 55.663 56.048 0.106 0.000 1.131 214 H CB 2.094 31.844 29.762 -0.020 0.000 1.849 214 H HN 0.556 nan 8.280 nan 0.000 0.555 215 D N 0.805 121.350 120.400 0.241 0.000 3.206 215 D HA 0.351 5.000 4.640 0.015 0.000 0.267 215 D C 1.327 177.733 176.300 0.177 0.000 1.506 215 D CA 0.745 54.846 54.000 0.168 0.000 1.173 215 D CB -0.259 40.678 40.800 0.227 0.000 1.141 215 D HN 0.576 nan 8.370 nan 0.000 0.350 216 A N -1.155 121.774 122.820 0.182 0.000 1.704 216 A HA 0.267 4.597 4.320 0.015 0.000 0.205 216 A C 1.614 179.272 177.584 0.124 0.000 1.837 216 A CA 0.872 53.000 52.037 0.152 0.000 1.364 216 A CB 0.242 19.310 19.000 0.113 0.000 1.377 216 A HN 0.267 nan 8.150 nan 0.000 0.390 217 T N -0.944 113.673 114.554 0.105 0.000 2.975 217 T HA 0.387 4.747 4.350 0.015 0.000 0.261 217 T C 0.441 175.155 174.700 0.023 0.000 0.984 217 T CA 0.111 62.270 62.100 0.100 0.000 0.911 217 T CB 0.047 69.005 68.868 0.150 0.000 1.127 217 T HN 0.347 nan 8.240 nan 0.000 0.514 218 R N 0.342 120.774 120.500 -0.113 0.000 2.795 218 R HA 0.724 5.073 4.340 0.015 0.000 0.275 218 R C -1.645 174.367 176.300 -0.479 0.000 0.981 218 R CA -0.760 55.075 56.100 -0.442 0.000 0.917 218 R CB 2.675 32.505 30.300 -0.784 0.000 1.202 218 R HN 0.049 nan 8.270 nan 0.000 0.469 219 V N 2.483 122.062 119.914 -0.558 0.000 2.495 219 V HA 0.436 4.565 4.120 0.015 0.000 0.298 219 V C -1.222 174.495 176.094 -0.628 0.000 1.031 219 V CA -0.863 61.194 62.300 -0.405 0.000 0.871 219 V CB 1.328 33.085 31.823 -0.110 0.000 0.988 219 V HN 0.593 nan 8.190 nan 0.000 0.432 220 Y N 4.240 124.317 120.300 -0.372 0.000 2.341 220 Y HA 0.649 5.208 4.550 0.015 0.000 0.338 220 Y C -0.098 175.623 175.900 -0.298 0.000 0.965 220 Y CA -0.771 57.032 58.100 -0.496 0.000 1.108 220 Y CB 1.555 39.377 38.460 -1.063 0.000 1.180 220 Y HN 0.439 nan 8.280 nan 0.000 0.458 221 L N 5.177 126.401 121.223 0.002 0.000 2.264 221 L HA 0.471 4.820 4.340 0.015 0.000 0.289 221 L C -0.446 176.463 176.870 0.064 0.000 1.044 221 L CA -0.501 54.379 54.840 0.067 0.000 0.807 221 L CB 0.923 42.997 42.059 0.024 0.000 1.192 221 L HN 0.567 nan 8.230 nan 0.000 0.425 222 I N 5.109 125.755 120.570 0.127 0.000 2.322 222 I HA 0.232 4.412 4.170 0.015 0.000 0.292 222 I C -0.223 176.011 176.117 0.194 0.000 1.060 222 I CA 0.237 61.590 61.300 0.089 0.000 1.309 222 I CB 0.353 38.400 38.000 0.079 0.000 1.415 222 I HN 0.404 nan 8.210 nan 0.000 0.492 223 L N 5.885 127.209 121.223 0.168 0.000 2.354 223 L HA 0.429 4.778 4.340 0.015 0.000 0.269 223 L C 0.339 177.391 176.870 0.305 0.000 1.005 223 L CA -0.797 54.151 54.840 0.180 0.000 0.819 223 L CB 1.934 44.057 42.059 0.106 0.000 1.311 223 L HN 0.527 nan 8.230 nan 0.000 0.423 224 E N 1.469 121.824 120.200 0.257 0.000 2.414 224 E HA -0.055 4.304 4.350 0.015 0.000 0.263 224 E C -1.427 175.331 176.600 0.265 0.000 1.000 224 E CA -0.079 56.523 56.400 0.337 0.000 0.914 224 E CB 0.660 30.462 29.700 0.170 0.000 0.948 224 E HN 0.437 nan 8.360 nan 0.000 0.444 225 Y N 2.914 123.301 120.300 0.144 0.000 2.316 225 Y HA 0.411 4.970 4.550 0.015 0.000 0.331 225 Y C -0.690 175.240 175.900 0.051 0.000 1.083 225 Y CA -0.729 57.414 58.100 0.073 0.000 1.206 225 Y CB 0.944 39.429 38.460 0.042 0.000 1.195 225 Y HN 0.497 nan 8.280 nan 0.000 0.497 226 A N 8.741 131.317 122.820 -0.407 0.000 2.412 226 A HA 0.404 4.733 4.320 0.015 0.000 0.334 226 A C -2.221 174.921 177.584 -0.737 0.000 1.419 226 A CA -1.761 50.008 52.037 -0.446 0.000 0.930 226 A CB 0.290 19.185 19.000 -0.175 0.000 1.149 226 A HN 0.766 nan 8.150 nan 0.000 0.515 227 P HA -0.110 nan 4.420 nan 0.000 0.218 227 P C 0.637 177.797 177.300 -0.235 0.000 1.148 227 P CA 0.922 63.620 63.100 -0.671 0.000 0.822 227 P CB 0.202 31.703 31.700 -0.332 0.000 0.784 228 L N -1.523 119.593 121.223 -0.179 0.000 2.783 228 L HA 0.356 4.705 4.340 0.015 0.000 0.236 228 L C 1.379 178.218 176.870 -0.051 0.000 1.225 228 L CA 0.317 55.109 54.840 -0.079 0.000 1.026 228 L CB -1.076 40.946 42.059 -0.062 0.000 1.314 228 L HN 0.041 nan 8.230 nan 0.000 0.489 229 G N -0.150 108.615 108.800 -0.059 0.000 2.601 229 G HA2 -0.318 3.651 3.960 0.015 0.000 0.261 229 G HA3 -0.318 3.651 3.960 0.015 0.000 0.261 229 G C 0.198 175.096 174.900 -0.003 0.000 1.289 229 G CA -0.012 45.084 45.100 -0.007 0.000 0.920 229 G HN 0.451 nan 8.290 nan 0.000 0.571 230 T N -2.556 112.022 114.554 0.040 0.000 2.918 230 T HA 0.586 4.945 4.350 0.015 0.000 0.283 230 T C 1.471 176.214 174.700 0.071 0.000 1.001 230 T CA 0.225 62.359 62.100 0.057 0.000 1.041 230 T CB 1.742 70.676 68.868 0.109 0.000 1.028 230 T HN 1.209 nan 8.240 nan 0.000 0.511 231 V N 1.414 121.360 119.914 0.053 0.000 2.667 231 V HA -0.059 4.070 4.120 0.015 0.000 0.252 231 V C 2.041 178.251 176.094 0.193 0.000 1.065 231 V CA 1.434 63.776 62.300 0.070 0.000 1.083 231 V CB -1.448 30.360 31.823 -0.024 0.000 0.692 231 V HN 0.941 nan 8.190 nan 0.000 0.468 232 Y N 1.628 121.973 120.300 0.075 0.000 2.165 232 Y HA -0.316 4.244 4.550 0.017 0.000 0.286 232 Y C 2.706 178.652 175.900 0.076 0.000 1.155 232 Y CA 2.359 60.505 58.100 0.076 0.000 1.164 232 Y CB -0.080 38.408 38.460 0.047 0.000 0.978 232 Y HN 0.124 nan 8.280 nan 0.000 0.513 233 R N 0.875 121.495 120.500 0.200 0.000 2.073 233 R HA -0.105 4.244 4.340 0.015 0.000 0.229 233 R C 2.228 178.562 176.300 0.057 0.000 1.120 233 R CA 1.926 58.092 56.100 0.110 0.000 0.967 233 R CB -0.597 29.792 30.300 0.148 0.000 0.862 233 R HN 0.441 nan 8.270 nan 0.000 0.436 234 E N -0.307 119.960 120.200 0.112 0.000 2.160 234 E HA -0.187 4.172 4.350 0.015 0.000 0.195 234 E C 1.613 178.364 176.600 0.252 0.000 0.991 234 E CA 1.091 57.598 56.400 0.178 0.000 0.810 234 E CB -0.060 29.757 29.700 0.194 0.000 0.742 234 E HN 0.150 nan 8.360 nan 0.000 0.466 235 L N 1.152 122.456 121.223 0.135 0.000 2.109 235 L HA -0.158 4.191 4.340 0.015 0.000 0.207 235 L C 2.131 178.905 176.870 -0.161 0.000 1.086 235 L CA 1.647 56.401 54.840 -0.143 0.000 0.760 235 L CB -0.361 41.558 42.059 -0.234 0.000 0.910 235 L HN 0.059 nan 8.230 nan 0.000 0.437 236 Q N -0.944 118.746 119.800 -0.182 0.000 2.119 236 Q HA -0.232 4.117 4.340 0.015 0.000 0.201 236 Q C 2.205 178.168 176.000 -0.061 0.000 0.972 236 Q CA 1.436 57.144 55.803 -0.159 0.000 0.847 236 Q CB -0.053 28.564 28.738 -0.201 0.000 0.903 236 Q HN 0.425 nan 8.270 nan 0.000 0.433 237 K N 0.523 120.915 120.400 -0.013 0.000 2.097 237 K HA -0.092 4.237 4.320 0.015 0.000 0.205 237 K C 1.502 178.119 176.600 0.028 0.000 1.050 237 K CA 0.904 57.202 56.287 0.019 0.000 0.938 237 K CB 0.165 32.691 32.500 0.044 0.000 0.718 237 K HN 0.181 nan 8.250 nan 0.000 0.442 238 L N -0.131 121.125 121.223 0.056 0.000 2.640 238 L HA 0.097 4.446 4.340 0.015 0.000 0.230 238 L C 0.955 177.826 176.870 0.001 0.000 1.123 238 L CA -0.108 54.773 54.840 0.068 0.000 0.900 238 L CB 0.455 42.635 42.059 0.201 0.000 1.146 238 L HN 0.139 nan 8.230 nan 0.000 0.484 239 S N 0.288 115.957 115.700 -0.051 0.000 1.832 239 S HA -0.299 4.180 4.470 0.015 0.000 0.231 239 S C 0.675 175.189 174.600 -0.145 0.000 0.901 239 S CA 2.272 60.420 58.200 -0.087 0.000 1.687 239 S CB -0.492 62.670 63.200 -0.063 0.000 1.858 239 S HN 0.734 nan 8.310 nan 0.000 0.523 240 R N -0.053 120.370 120.500 -0.129 0.000 2.799 240 R HA 0.723 5.072 4.340 0.015 0.000 0.270 240 R C -1.463 174.818 176.300 -0.032 0.000 1.010 240 R CA -0.876 55.118 56.100 -0.176 0.000 0.916 240 R CB 0.643 30.903 30.300 -0.066 0.000 1.228 240 R HN 0.173 nan 8.270 nan 0.000 0.469 241 F N 0.834 120.821 119.950 0.061 0.000 2.403 241 F HA 0.254 4.790 4.527 0.015 0.000 0.326 241 F C 0.569 176.394 175.800 0.041 0.000 1.081 241 F CA -1.235 56.778 58.000 0.021 0.000 1.041 241 F CB 0.780 39.773 39.000 -0.012 0.000 1.234 241 F HN 0.658 nan 8.300 nan 0.000 0.503 242 D N -0.451 120.073 120.400 0.207 0.000 2.398 242 D HA 0.089 4.738 4.640 0.015 0.000 0.247 242 D C 0.547 176.937 176.300 0.150 0.000 1.227 242 D CA -0.285 53.791 54.000 0.126 0.000 0.980 242 D CB 0.440 41.263 40.800 0.039 0.000 1.106 242 D HN 0.630 nan 8.370 nan 0.000 0.493 243 E N -0.807 119.480 120.200 0.146 0.000 2.204 243 E HA -0.202 4.157 4.350 0.015 0.000 0.194 243 E C 1.735 178.279 176.600 -0.092 0.000 0.989 243 E CA 0.895 57.392 56.400 0.162 0.000 0.824 243 E CB -0.025 29.798 29.700 0.205 0.000 0.756 243 E HN 0.417 nan 8.360 nan 0.000 0.477 244 Q N 0.414 120.144 119.800 -0.117 0.000 2.079 244 Q HA -0.076 4.273 4.340 0.015 0.000 0.200 244 Q C 2.015 177.875 176.000 -0.234 0.000 0.974 244 Q CA 1.118 56.806 55.803 -0.192 0.000 0.840 244 Q CB -0.104 28.540 28.738 -0.157 0.000 0.898 244 Q HN 0.095 nan 8.270 nan 0.000 0.430 245 R N -0.494 119.861 120.500 -0.243 0.000 2.093 245 R HA -0.059 4.290 4.340 0.015 0.000 0.224 245 R C 1.744 177.770 176.300 -0.456 0.000 1.101 245 R CA 1.553 57.368 56.100 -0.474 0.000 0.979 245 R CB -0.058 29.916 30.300 -0.543 0.000 0.877 245 R HN 0.255 nan 8.270 nan 0.000 0.441 246 T N 0.844 115.361 114.554 -0.061 0.000 2.674 246 T HA -0.132 4.227 4.350 0.015 0.000 0.265 246 T C 1.854 176.696 174.700 0.238 0.000 1.039 246 T CA 1.545 63.803 62.100 0.264 0.000 1.150 246 T CB -0.365 68.815 68.868 0.521 0.000 0.864 246 T HN 0.422 nan 8.240 nan 0.000 0.427 247 A N 1.340 124.183 122.820 0.039 0.000 1.940 247 A HA -0.151 4.178 4.320 0.015 0.000 0.219 247 A C 2.545 180.113 177.584 -0.026 0.000 1.176 247 A CA 2.182 54.185 52.037 -0.057 0.000 0.631 247 A CB -1.296 17.454 19.000 -0.416 0.000 0.814 247 A HN 0.514 nan 8.150 nan 0.000 0.446 248 T N -1.084 113.394 114.554 -0.127 0.000 2.708 248 T HA -0.148 4.211 4.350 0.015 0.000 0.266 248 T C 1.766 176.467 174.700 0.001 0.000 1.037 248 T CA 1.681 63.700 62.100 -0.134 0.000 1.146 248 T CB -0.456 68.240 68.868 -0.288 0.000 0.865 248 T HN 0.501 nan 8.240 nan 0.000 0.435 249 Y N 1.179 121.477 120.300 -0.003 0.000 2.181 249 Y HA -0.026 4.534 4.550 0.016 0.000 0.288 249 Y C 2.411 178.414 175.900 0.171 0.000 1.146 249 Y CA -0.326 57.810 58.100 0.060 0.000 1.164 249 Y CB -0.749 37.719 38.460 0.013 0.000 0.982 249 Y HN 0.172 nan 8.280 nan 0.000 0.515 250 I N -0.814 119.982 120.570 0.376 0.000 2.315 250 I HA -0.235 3.944 4.170 0.015 0.000 0.248 250 I C 2.131 178.352 176.117 0.174 0.000 1.117 250 I CA 1.445 62.911 61.300 0.277 0.000 1.404 250 I CB -1.635 36.538 38.000 0.288 0.000 1.071 250 I HN 0.179 nan 8.210 nan 0.000 0.419 251 T N 0.780 115.417 114.554 0.139 0.000 2.708 251 T HA -0.178 4.181 4.350 0.015 0.000 0.266 251 T C 1.793 176.552 174.700 0.098 0.000 1.037 251 T CA 1.440 63.597 62.100 0.095 0.000 1.146 251 T CB -0.192 68.708 68.868 0.053 0.000 0.865 251 T HN 0.405 nan 8.240 nan 0.000 0.435 252 E N 0.544 120.813 120.200 0.115 0.000 2.150 252 E HA 0.009 4.368 4.350 0.015 0.000 0.193 252 E C 2.215 178.881 176.600 0.110 0.000 0.985 252 E CA 0.485 56.957 56.400 0.121 0.000 0.814 252 E CB -0.166 29.613 29.700 0.133 0.000 0.752 252 E HN 0.350 nan 8.360 nan 0.000 0.466 253 L N 0.527 121.816 121.223 0.111 0.000 2.027 253 L HA -0.151 4.199 4.340 0.015 0.000 0.206 253 L C 2.468 179.346 176.870 0.013 0.000 1.074 253 L CA 1.101 55.976 54.840 0.058 0.000 0.745 253 L CB -0.338 41.768 42.059 0.079 0.000 0.898 253 L HN 0.142 nan 8.230 nan 0.000 0.433 254 A N 0.243 123.085 122.820 0.037 0.000 1.917 254 A HA -0.270 4.059 4.320 0.015 0.000 0.219 254 A C 1.915 179.491 177.584 -0.014 0.000 1.182 254 A CA 2.114 54.157 52.037 0.011 0.000 0.633 254 A CB -0.719 18.311 19.000 0.049 0.000 0.819 254 A HN 0.545 nan 8.150 nan 0.000 0.448 255 N N 0.433 119.148 118.700 0.024 0.000 2.069 255 N HA -0.140 4.609 4.740 0.015 0.000 0.191 255 N C 1.940 177.345 175.510 -0.175 0.000 1.031 255 N CA 1.756 54.820 53.050 0.023 0.000 0.852 255 N CB -0.718 37.870 38.487 0.167 0.000 1.018 255 N HN 0.479 nan 8.380 nan 0.000 0.423 256 A N 1.283 123.993 122.820 -0.183 0.000 1.933 256 A HA -0.055 4.274 4.320 0.015 0.000 0.218 256 A C 2.407 179.897 177.584 -0.157 0.000 1.175 256 A CA 0.969 52.833 52.037 -0.289 0.000 0.628 256 A CB -0.679 18.284 19.000 -0.062 0.000 0.814 256 A HN 0.220 nan 8.150 nan 0.000 0.444 257 L N -0.964 120.160 121.223 -0.164 0.000 2.109 257 L HA -0.097 4.252 4.340 0.015 0.000 0.207 257 L C 2.800 179.437 176.870 -0.389 0.000 1.086 257 L CA 1.151 55.805 54.840 -0.310 0.000 0.760 257 L CB -0.406 41.426 42.059 -0.378 0.000 0.910 257 L HN 0.315 nan 8.230 nan 0.000 0.437 258 S N -0.883 114.699 115.700 -0.197 0.000 2.368 258 S HA -0.240 4.239 4.470 0.015 0.000 0.225 258 S C 1.879 176.478 174.600 -0.001 0.000 1.030 258 S CA 1.351 59.506 58.200 -0.075 0.000 0.999 258 S CB -0.313 62.885 63.200 -0.003 0.000 0.844 258 S HN 0.429 nan 8.310 nan 0.000 0.459 259 Y N 0.822 121.027 120.300 -0.159 0.000 2.263 259 Y HA -0.144 4.415 4.550 0.015 0.000 0.292 259 Y C 2.490 178.373 175.900 -0.028 0.000 1.130 259 Y CA 0.823 58.860 58.100 -0.106 0.000 1.179 259 Y CB -0.573 37.735 38.460 -0.254 0.000 0.998 259 Y HN 0.263 nan 8.280 nan 0.000 0.532 260 C N -0.209 119.119 119.300 0.046 0.000 2.446 260 C HA -0.147 4.322 4.460 0.015 0.000 0.277 260 C C 2.560 177.641 174.990 0.152 0.000 1.275 260 C CA 1.501 60.579 59.018 0.100 0.000 1.727 260 C CB -1.318 26.565 27.740 0.237 0.000 2.010 260 C HN 0.640 nan 8.230 nan 0.000 0.486 261 H N 0.479 119.560 119.070 0.017 0.000 2.428 261 H HA -0.107 4.458 4.556 0.015 0.000 0.296 261 H C 2.475 177.794 175.328 -0.015 0.000 1.062 261 H CA 1.401 57.459 56.048 0.018 0.000 1.350 261 H CB 0.000 29.784 29.762 0.037 0.000 1.403 261 H HN 0.586 nan 8.280 nan 0.000 0.533 262 S N 1.121 116.864 115.700 0.071 0.000 2.382 262 S HA -0.091 4.388 4.470 0.015 0.000 0.228 262 S C 1.634 176.199 174.600 -0.058 0.000 1.027 262 S CA 0.801 58.997 58.200 -0.007 0.000 0.991 262 S CB -0.001 63.172 63.200 -0.044 0.000 0.823 262 S HN 0.241 nan 8.310 nan 0.000 0.469 263 K N 0.905 121.234 120.400 -0.118 0.000 2.504 263 K HA 0.250 4.579 4.320 0.015 0.000 0.199 263 K C 1.292 177.896 176.600 0.008 0.000 1.028 263 K CA 0.606 56.829 56.287 -0.107 0.000 1.164 263 K CB -0.479 31.895 32.500 -0.210 0.000 0.877 263 K HN 0.532 nan 8.250 nan 0.000 0.508 264 R N -0.298 120.225 120.500 0.038 0.000 3.953 264 R HA -0.144 4.205 4.340 0.015 0.000 0.340 264 R C 0.161 176.515 176.300 0.089 0.000 1.195 264 R CA 1.353 57.498 56.100 0.076 0.000 0.929 264 R CB -3.159 27.197 30.300 0.093 0.000 1.402 264 R HN 0.055 nan 8.270 nan 0.000 0.540 265 V N 0.860 120.815 119.914 0.069 0.000 2.406 265 V HA 0.640 4.769 4.120 0.015 0.000 0.272 265 V C 0.735 176.927 176.094 0.165 0.000 1.043 265 V CA -0.421 61.896 62.300 0.029 0.000 0.915 265 V CB 1.637 33.480 31.823 0.034 0.000 0.988 265 V HN 0.444 nan 8.190 nan 0.000 0.466 266 I N 4.152 124.781 120.570 0.100 0.000 2.377 266 I HA 0.352 4.531 4.170 0.015 0.000 0.293 266 I C 1.264 177.497 176.117 0.194 0.000 0.987 266 I CA -0.543 60.847 61.300 0.151 0.000 1.185 266 I CB 1.366 39.397 38.000 0.051 0.000 1.341 266 I HN 0.686 nan 8.210 nan 0.000 0.455 267 H N 6.519 125.676 119.070 0.145 0.000 2.343 267 H HA 0.056 4.621 4.556 0.016 0.000 0.303 267 H C 0.976 176.315 175.328 0.019 0.000 1.068 267 H CA 1.506 57.563 56.048 0.016 0.000 1.359 267 H CB 0.480 30.175 29.762 -0.112 0.000 1.402 267 H HN 0.603 nan 8.280 nan 0.000 0.515 268 R N -0.751 119.826 120.500 0.128 0.000 3.953 268 R HA -0.191 4.158 4.340 0.015 0.000 0.448 268 R C -0.293 176.026 176.300 0.031 0.000 1.016 268 R CA 1.389 57.522 56.100 0.055 0.000 1.398 268 R CB -1.444 28.875 30.300 0.032 0.000 2.021 268 R HN 0.309 nan 8.270 nan 0.000 0.538 269 D N 0.415 120.877 120.400 0.103 0.000 2.819 269 D HA 0.206 4.855 4.640 0.015 0.000 0.326 269 D C -0.294 176.099 176.300 0.155 0.000 1.408 269 D CA -0.247 53.797 54.000 0.073 0.000 0.811 269 D CB 0.350 41.148 40.800 -0.003 0.000 1.148 269 D HN 0.088 nan 8.370 nan 0.000 0.457 270 I N 2.687 123.327 120.570 0.116 0.000 2.494 270 I HA 0.102 4.281 4.170 0.015 0.000 0.289 270 I C 0.599 176.540 176.117 -0.292 0.000 1.106 270 I CA 0.439 61.682 61.300 -0.095 0.000 1.369 270 I CB -0.568 37.384 38.000 -0.081 0.000 1.410 270 I HN 0.129 nan 8.210 nan 0.000 0.523 271 K N 6.365 126.532 120.400 -0.388 0.000 2.575 271 K HA 0.499 4.828 4.320 0.015 0.000 0.279 271 K C -2.888 173.515 176.600 -0.328 0.000 0.969 271 K CA -1.557 54.290 56.287 -0.733 0.000 0.868 271 K CB 1.494 33.367 32.500 -1.045 0.000 1.457 271 K HN -0.148 nan 8.250 nan 0.000 0.426 272 P HA -0.273 nan 4.420 nan 0.000 0.217 272 P C 0.745 178.105 177.300 0.100 0.000 1.151 272 P CA 1.579 64.732 63.100 0.089 0.000 0.849 272 P CB 0.095 31.952 31.700 0.261 0.000 0.787 273 E N -0.695 119.518 120.200 0.023 0.000 2.274 273 E HA -0.128 4.231 4.350 0.015 0.000 0.194 273 E C 0.765 177.339 176.600 -0.043 0.000 0.996 273 E CA 0.997 57.366 56.400 -0.051 0.000 0.840 273 E CB -1.214 28.362 29.700 -0.205 0.000 0.772 273 E HN 0.459 nan 8.360 nan 0.000 0.491 274 N N 0.303 118.968 118.700 -0.059 0.000 2.235 274 N HA 0.208 4.958 4.740 0.015 0.000 0.209 274 N C -0.612 174.854 175.510 -0.073 0.000 1.122 274 N CA -0.175 52.847 53.050 -0.048 0.000 0.845 274 N CB 0.469 38.944 38.487 -0.020 0.000 1.004 274 N HN -0.009 nan 8.380 nan 0.000 0.499 275 L N 1.543 122.734 121.223 -0.054 0.000 2.325 275 L HA 0.527 4.876 4.340 0.015 0.000 0.281 275 L C -0.782 176.058 176.870 -0.049 0.000 1.004 275 L CA -0.564 54.238 54.840 -0.063 0.000 0.823 275 L CB 1.688 43.715 42.059 -0.053 0.000 1.236 275 L HN -0.091 nan 8.230 nan 0.000 0.415 276 L N 3.787 124.976 121.223 -0.056 0.000 2.303 276 L HA 0.627 4.976 4.340 0.015 0.000 0.266 276 L C -0.755 176.071 176.870 -0.073 0.000 1.011 276 L CA -0.637 54.172 54.840 -0.052 0.000 0.818 276 L CB 2.271 44.310 42.059 -0.033 0.000 1.326 276 L HN 0.419 nan 8.230 nan 0.000 0.435 277 L N 0.963 122.140 121.223 -0.077 0.000 2.325 277 L HA 0.568 4.918 4.340 0.015 0.000 0.281 277 L C 0.496 177.312 176.870 -0.090 0.000 1.004 277 L CA -0.524 54.274 54.840 -0.070 0.000 0.823 277 L CB 1.565 43.590 42.059 -0.056 0.000 1.236 277 L HN 0.662 nan 8.230 nan 0.000 0.415 278 G N 0.366 109.124 108.800 -0.069 0.000 2.616 278 G HA2 0.140 4.109 3.960 0.015 0.000 0.268 278 G HA3 0.140 4.109 3.960 0.015 0.000 0.268 278 G C 0.946 175.793 174.900 -0.089 0.000 1.213 278 G CA 0.012 45.059 45.100 -0.088 0.000 0.926 278 G HN 0.633 nan 8.290 nan 0.000 0.523 279 S N -0.274 115.370 115.700 -0.093 0.000 2.389 279 S HA -0.219 4.260 4.470 0.015 0.000 0.231 279 S C 1.921 176.491 174.600 -0.050 0.000 1.052 279 S CA 2.156 60.313 58.200 -0.072 0.000 1.053 279 S CB -0.300 62.871 63.200 -0.048 0.000 0.886 279 S HN 0.564 nan 8.310 nan 0.000 0.456 280 N N 0.104 118.779 118.700 -0.042 0.000 2.314 280 N HA 0.284 5.033 4.740 0.015 0.000 0.200 280 N C 0.820 176.305 175.510 -0.041 0.000 1.135 280 N CA 0.755 53.782 53.050 -0.038 0.000 0.835 280 N CB 0.453 38.919 38.487 -0.034 0.000 0.989 280 N HN 0.514 nan 8.380 nan 0.000 0.478 281 G N 0.362 109.140 108.800 -0.037 0.000 2.141 281 G HA2 -0.274 3.695 3.960 0.015 0.000 0.242 281 G HA3 -0.274 3.695 3.960 0.015 0.000 0.242 281 G C -0.154 174.759 174.900 0.022 0.000 0.982 281 G CA 0.161 45.247 45.100 -0.023 0.000 0.662 281 G HN 0.476 nan 8.290 nan 0.000 0.527 282 E N 0.587 120.796 120.200 0.015 0.000 2.366 282 E HA 0.443 4.802 4.350 0.015 0.000 0.266 282 E C 0.378 177.019 176.600 0.068 0.000 1.051 282 E CA -0.885 55.546 56.400 0.050 0.000 0.884 282 E CB 1.771 31.481 29.700 0.017 0.000 1.006 282 E HN 0.571 nan 8.360 nan 0.000 0.417 283 L N 1.781 123.073 121.223 0.115 0.000 2.367 283 L HA 0.201 4.550 4.340 0.015 0.000 0.275 283 L C -0.393 176.489 176.870 0.020 0.000 1.129 283 L CA 0.045 54.900 54.840 0.026 0.000 0.839 283 L CB 0.276 42.362 42.059 0.044 0.000 1.133 283 L HN 0.475 nan 8.230 nan 0.000 0.453 284 K N 6.620 127.013 120.400 -0.012 0.000 2.545 284 K HA 0.390 4.720 4.320 0.015 0.000 0.252 284 K C -0.838 175.758 176.600 -0.007 0.000 0.948 284 K CA -0.558 55.735 56.287 0.010 0.000 0.827 284 K CB 2.187 34.691 32.500 0.008 0.000 1.128 284 K HN 0.591 nan 8.250 nan 0.000 0.429 285 I N 2.559 123.129 120.570 -0.001 0.000 2.529 285 I HA 0.356 4.535 4.170 0.015 0.000 0.284 285 I C -0.563 175.562 176.117 0.013 0.000 1.082 285 I CA 0.264 61.518 61.300 -0.078 0.000 1.406 285 I CB 0.653 38.540 38.000 -0.188 0.000 1.405 285 I HN 0.790 nan 8.210 nan 0.000 0.548 286 A N 5.023 127.817 122.820 -0.043 0.000 2.530 286 A HA 0.524 4.854 4.320 0.015 0.000 0.288 286 A C -0.676 176.940 177.584 0.053 0.000 1.172 286 A CA -0.389 51.693 52.037 0.076 0.000 0.733 286 A CB 1.124 20.161 19.000 0.062 0.000 1.320 286 A HN 0.769 nan 8.150 nan 0.000 0.419 287 D N -1.264 119.206 120.400 0.117 0.000 3.830 287 D HA -0.133 4.516 4.640 0.015 0.000 0.247 287 D C -0.992 175.253 176.300 -0.091 0.000 1.073 287 D CA 0.618 54.646 54.000 0.047 0.000 1.116 287 D CB -0.986 39.830 40.800 0.026 0.000 0.909 287 D HN 0.440 nan 8.370 nan 0.000 0.418 288 F N 0.572 120.492 119.950 -0.050 0.000 2.798 288 F HA 0.342 4.878 4.527 0.015 0.000 0.291 288 F C 2.075 177.737 175.800 -0.230 0.000 1.174 288 F CA 0.219 58.127 58.000 -0.153 0.000 1.392 288 F CB 0.662 39.629 39.000 -0.056 0.000 0.966 288 F HN 0.341 nan 8.300 nan 0.000 0.509 289 G N -0.559 108.127 108.800 -0.191 0.000 2.394 289 G HA2 -0.237 3.733 3.960 0.015 0.000 0.215 289 G HA3 -0.237 3.733 3.960 0.015 0.000 0.215 289 G C 0.855 175.425 174.900 -0.549 0.000 1.165 289 G CA 0.193 45.034 45.100 -0.432 0.000 0.784 289 G HN 0.506 nan 8.290 nan 0.000 0.535 290 W N 1.562 122.743 121.300 -0.197 0.000 3.325 290 W HA 0.546 5.215 4.660 0.015 0.000 0.370 290 W C 0.616 177.045 176.519 -0.150 0.000 1.169 290 W CA -0.776 56.474 57.345 -0.157 0.000 1.874 290 W CB 0.203 29.572 29.460 -0.151 0.000 1.076 290 W HN -0.088 nan 8.180 nan 0.000 0.684 291 S N 0.742 116.428 115.700 -0.025 0.000 2.565 291 S HA 0.458 4.938 4.470 0.015 0.000 0.274 291 S C 0.286 174.889 174.600 0.005 0.000 1.309 291 S CA -0.606 57.591 58.200 -0.005 0.000 1.043 291 S CB 1.084 64.338 63.200 0.090 0.000 0.939 291 S HN 0.043 nan 8.310 nan 0.000 0.504 292 V N 1.116 121.029 119.914 -0.003 0.000 3.119 292 V HA 0.672 4.801 4.120 0.015 0.000 0.311 292 V C -1.128 174.881 176.094 -0.141 0.000 1.259 292 V CA -1.054 61.234 62.300 -0.020 0.000 1.067 292 V CB 1.017 32.879 31.823 0.065 0.000 1.123 292 V HN 0.848 nan 8.190 nan 0.000 0.463 293 H N -0.008 119.080 119.070 0.029 0.000 2.533 293 H HA 0.810 5.375 4.556 0.015 0.000 0.343 293 H C 0.412 175.728 175.328 -0.021 0.000 1.160 293 H CA 0.302 56.354 56.048 0.008 0.000 1.218 293 H CB 1.663 31.424 29.762 -0.003 0.000 1.566 293 H HN 1.162 nan 8.280 nan 0.000 0.522 294 A N 3.191 126.072 122.820 0.102 0.000 2.488 294 A HA 0.284 4.614 4.320 0.015 0.000 0.249 294 A C -1.718 175.866 177.584 -0.001 0.000 1.083 294 A CA -0.864 51.180 52.037 0.012 0.000 0.768 294 A CB -0.655 18.341 19.000 -0.007 0.000 1.017 294 A HN 0.574 nan 8.150 nan 0.000 0.496 304 G N 0.870 109.661 108.800 -0.014 0.000 3.310 304 G HA2 0.547 4.517 3.960 0.015 0.000 0.174 304 G HA3 0.547 4.517 3.960 0.015 0.000 0.174 304 G C -0.039 174.894 174.900 0.056 0.000 1.097 304 G CA 0.946 46.065 45.100 0.032 0.000 0.795 304 G HN 1.126 nan 8.290 nan 0.000 0.670 305 T N -1.224 113.370 114.554 0.067 0.000 2.862 305 T HA 0.471 4.830 4.350 0.015 0.000 0.276 305 T C 0.766 175.464 174.700 -0.002 0.000 0.974 305 T CA -0.457 61.673 62.100 0.050 0.000 0.966 305 T CB 1.337 70.228 68.868 0.038 0.000 1.072 305 T HN 0.096 nan 8.240 nan 0.000 0.538 306 L N 0.633 121.795 121.223 -0.102 0.000 2.554 306 L HA 0.161 4.511 4.340 0.015 0.000 0.226 306 L C 2.150 178.930 176.870 -0.150 0.000 1.137 306 L CA 0.890 55.625 54.840 -0.176 0.000 0.863 306 L CB -1.131 40.712 42.059 -0.360 0.000 0.985 306 L HN 0.733 nan 8.230 nan 0.000 0.451 307 D N -0.462 119.838 120.400 -0.166 0.000 2.191 307 D HA -0.276 4.373 4.640 0.015 0.000 0.195 307 D C 1.188 177.246 176.300 -0.404 0.000 1.003 307 D CA 1.870 55.665 54.000 -0.342 0.000 0.867 307 D CB 0.081 40.533 40.800 -0.580 0.000 0.926 307 D HN 0.446 nan 8.370 nan 0.000 0.450 308 Y N -0.523 119.793 120.300 0.025 0.000 2.467 308 Y HA 0.290 4.849 4.550 0.015 0.000 0.250 308 Y C 0.748 176.715 175.900 0.112 0.000 1.155 308 Y CA -0.306 57.840 58.100 0.077 0.000 1.249 308 Y CB 0.420 38.894 38.460 0.022 0.000 1.146 308 Y HN -0.210 nan 8.280 nan 0.000 0.524 309 L N 4.479 125.747 121.223 0.074 0.000 2.290 309 L HA 0.303 4.653 4.340 0.015 0.000 0.284 309 L C -2.167 174.478 176.870 -0.375 0.000 1.078 309 L CA -2.113 52.656 54.840 -0.119 0.000 0.815 309 L CB 0.797 42.739 42.059 -0.194 0.000 1.162 309 L HN -0.147 nan 8.230 nan 0.000 0.435 310 P HA 0.124 nan 4.420 nan 0.000 0.272 310 P C -2.308 174.372 177.300 -1.033 0.000 1.240 310 P CA -1.452 60.792 63.100 -1.427 0.000 0.791 310 P CB 0.199 31.285 31.700 -1.024 0.000 0.978 311 P HA -0.219 nan 4.420 nan 0.000 0.215 311 P C 1.606 178.548 177.300 -0.597 0.000 1.157 311 P CA 1.828 64.408 63.100 -0.867 0.000 0.874 311 P CB -0.264 30.772 31.700 -1.107 0.000 0.790 312 E N -0.662 119.212 120.200 -0.543 0.000 2.204 312 E HA -0.170 4.190 4.350 0.015 0.000 0.195 312 E C 1.865 178.307 176.600 -0.262 0.000 0.990 312 E CA 1.290 57.504 56.400 -0.310 0.000 0.821 312 E CB -1.050 28.522 29.700 -0.213 0.000 0.750 312 E HN 0.310 nan 8.360 nan 0.000 0.477 313 M N 0.698 120.065 119.600 -0.389 0.000 2.287 313 M HA 0.080 4.569 4.480 0.015 0.000 0.266 313 M C 2.630 178.763 176.300 -0.279 0.000 1.079 313 M CA 0.862 55.918 55.300 -0.407 0.000 1.146 313 M CB -0.201 32.096 32.600 -0.506 0.000 1.374 313 M HN 0.155 nan 8.290 nan 0.000 0.435 314 I N -2.053 118.330 120.570 -0.310 0.000 2.617 314 I HA -0.102 4.077 4.170 0.015 0.000 0.256 314 I C 1.429 177.515 176.117 -0.052 0.000 1.167 314 I CA 1.432 62.606 61.300 -0.210 0.000 1.469 314 I CB -0.388 37.392 38.000 -0.366 0.000 1.098 314 I HN 0.182 nan 8.210 nan 0.000 0.436 315 E N 1.566 121.698 120.200 -0.114 0.000 2.371 315 E HA 0.135 4.494 4.350 0.015 0.000 0.194 315 E C 1.275 177.888 176.600 0.021 0.000 1.012 315 E CA 0.581 56.985 56.400 0.006 0.000 0.860 315 E CB 0.106 29.777 29.700 -0.047 0.000 0.811 315 E HN 0.727 nan 8.360 nan 0.000 0.502 316 G N 1.655 110.447 108.800 -0.015 0.000 2.204 316 G HA2 -0.288 3.681 3.960 0.015 0.000 0.244 316 G HA3 -0.288 3.681 3.960 0.015 0.000 0.244 316 G C -0.023 174.896 174.900 0.032 0.000 1.062 316 G CA 0.244 45.353 45.100 0.014 0.000 0.798 316 G HN 0.095 nan 8.290 nan 0.000 0.496 317 R N -1.617 118.899 120.500 0.028 0.000 2.981 317 R HA 0.788 5.137 4.340 0.015 0.000 0.228 317 R C 0.680 177.051 176.300 0.117 0.000 1.421 317 R CA -1.214 54.912 56.100 0.042 0.000 1.073 317 R CB 0.424 30.724 30.300 0.001 0.000 1.568 317 R HN 0.216 nan 8.270 nan 0.000 0.514 318 M N 1.931 121.563 119.600 0.053 0.000 2.243 318 M HA 0.075 4.564 4.480 0.015 0.000 0.341 318 M C -0.820 175.517 176.300 0.062 0.000 1.130 318 M CA 0.759 56.060 55.300 0.003 0.000 1.162 318 M CB 0.524 33.102 32.600 -0.036 0.000 1.497 318 M HN 0.483 nan 8.290 nan 0.000 0.456 319 H N 1.458 120.496 119.070 -0.053 0.000 3.123 319 H HA 0.441 5.006 4.556 0.015 0.000 0.346 319 H C -1.878 173.419 175.328 -0.052 0.000 1.138 319 H CA -1.006 55.002 56.048 -0.066 0.000 1.273 319 H CB 0.657 30.367 29.762 -0.086 0.000 1.926 319 H HN 0.723 nan 8.280 nan 0.000 0.524 320 D N 1.749 122.156 120.400 0.011 0.000 2.636 320 D HA 0.077 4.726 4.640 0.015 0.000 0.236 320 D C 0.551 176.820 176.300 -0.051 0.000 1.176 320 D CA -0.619 53.355 54.000 -0.045 0.000 1.081 320 D CB 0.608 41.374 40.800 -0.057 0.000 1.213 320 D HN 0.503 nan 8.370 nan 0.000 0.633 321 E N -0.408 119.697 120.200 -0.158 0.000 2.267 321 E HA -0.122 4.237 4.350 0.015 0.000 0.197 321 E C 1.571 178.091 176.600 -0.134 0.000 0.998 321 E CA 0.956 57.126 56.400 -0.385 0.000 0.830 321 E CB -0.002 29.328 29.700 -0.616 0.000 0.751 321 E HN 0.225 nan 8.360 nan 0.000 0.491 322 K N 0.406 120.796 120.400 -0.016 0.000 2.442 322 K HA -0.067 4.262 4.320 0.015 0.000 0.198 322 K C 2.032 178.695 176.600 0.104 0.000 1.042 322 K CA 0.890 57.218 56.287 0.068 0.000 0.958 322 K CB -0.181 32.353 32.500 0.057 0.000 0.766 322 K HN 0.284 nan 8.250 nan 0.000 0.474 323 V N -1.240 118.721 119.914 0.079 0.000 2.548 323 V HA -0.120 4.009 4.120 0.015 0.000 0.249 323 V C 1.374 177.562 176.094 0.157 0.000 1.055 323 V CA 1.520 63.867 62.300 0.078 0.000 1.065 323 V CB -0.282 31.547 31.823 0.011 0.000 0.681 323 V HN -0.009 nan 8.190 nan 0.000 0.462 324 D N 0.388 120.902 120.400 0.190 0.000 2.312 324 D HA 0.005 4.654 4.640 0.015 0.000 0.211 324 D C 2.043 178.461 176.300 0.198 0.000 0.964 324 D CA 0.778 54.913 54.000 0.226 0.000 0.877 324 D CB 0.096 41.114 40.800 0.363 0.000 0.924 324 D HN 0.355 nan 8.370 nan 0.000 0.515 325 L N -0.131 121.219 121.223 0.213 0.000 2.127 325 L HA -0.054 4.295 4.340 0.015 0.000 0.203 325 L C 2.222 179.190 176.870 0.163 0.000 1.080 325 L CA 0.837 55.779 54.840 0.170 0.000 0.768 325 L CB -1.019 41.142 42.059 0.168 0.000 0.924 325 L HN 0.303 nan 8.230 nan 0.000 0.444 326 W N 0.846 122.154 121.300 0.013 0.000 2.355 326 W HA -0.210 4.460 4.660 0.015 0.000 0.309 326 W C 2.353 178.866 176.519 -0.011 0.000 1.206 326 W CA 1.667 59.004 57.345 -0.014 0.000 1.284 326 W CB -0.301 29.130 29.460 -0.049 0.000 1.145 326 W HN 0.096 nan 8.180 nan 0.000 0.502 327 S N 1.426 117.299 115.700 0.288 0.000 2.370 327 S HA -0.255 4.224 4.470 0.015 0.000 0.226 327 S C 1.838 176.450 174.600 0.019 0.000 1.033 327 S CA 1.719 60.026 58.200 0.179 0.000 1.011 327 S CB -0.849 62.459 63.200 0.180 0.000 0.852 327 S HN 0.346 nan 8.310 nan 0.000 0.457 328 L N 1.663 122.892 121.223 0.009 0.000 2.042 328 L HA -0.075 4.274 4.340 0.015 0.000 0.210 328 L C 2.228 179.037 176.870 -0.101 0.000 1.076 328 L CA 2.000 56.818 54.840 -0.036 0.000 0.749 328 L CB -1.050 41.014 42.059 0.010 0.000 0.893 328 L HN 0.326 nan 8.230 nan 0.000 0.432 329 G N -1.072 107.640 108.800 -0.146 0.000 2.421 329 G HA2 -0.214 3.755 3.960 0.015 0.000 0.216 329 G HA3 -0.214 3.755 3.960 0.015 0.000 0.216 329 G C 1.495 176.202 174.900 -0.322 0.000 1.171 329 G CA 1.060 46.011 45.100 -0.248 0.000 0.775 329 G HN 0.328 nan 8.290 nan 0.000 0.543 330 V N 0.879 120.567 119.914 -0.376 0.000 2.287 330 V HA -0.148 3.981 4.120 0.015 0.000 0.248 330 V C 2.847 178.826 176.094 -0.191 0.000 1.053 330 V CA 1.436 63.535 62.300 -0.335 0.000 1.027 330 V CB -0.523 31.183 31.823 -0.196 0.000 0.646 330 V HN 0.326 nan 8.190 nan 0.000 0.447 331 L N -0.598 120.517 121.223 -0.180 0.000 2.012 331 L HA -0.299 4.051 4.340 0.015 0.000 0.210 331 L C 2.709 179.222 176.870 -0.596 0.000 1.073 331 L CA 2.251 56.833 54.840 -0.430 0.000 0.748 331 L CB -0.572 41.180 42.059 -0.513 0.000 0.891 331 L HN 0.542 nan 8.230 nan 0.000 0.431 332 C N -0.953 118.165 119.300 -0.303 0.000 2.403 332 C HA -0.275 4.194 4.460 0.015 0.000 0.277 332 C C 2.761 177.747 174.990 -0.005 0.000 1.248 332 C CA 1.053 60.026 59.018 -0.076 0.000 1.762 332 C CB -0.838 26.884 27.740 -0.031 0.000 2.014 332 C HN 0.603 nan 8.230 nan 0.000 0.486 333 Y N 1.343 121.523 120.300 -0.200 0.000 2.163 333 Y HA -0.091 4.468 4.550 0.015 0.000 0.288 333 Y C 2.460 178.294 175.900 -0.111 0.000 1.136 333 Y CA 2.357 60.353 58.100 -0.173 0.000 1.147 333 Y CB -0.696 37.556 38.460 -0.347 0.000 0.987 333 Y HN 0.459 nan 8.280 nan 0.000 0.509 334 E N -0.743 119.534 120.200 0.129 0.000 2.150 334 E HA -0.180 4.179 4.350 0.015 0.000 0.193 334 E C 1.935 178.600 176.600 0.108 0.000 0.985 334 E CA 1.069 57.526 56.400 0.096 0.000 0.814 334 E CB -0.274 29.461 29.700 0.058 0.000 0.752 334 E HN 0.415 nan 8.360 nan 0.000 0.466 335 F N 0.773 120.728 119.950 0.009 0.000 2.126 335 F HA -0.153 4.383 4.527 0.015 0.000 0.299 335 F C 2.141 177.925 175.800 -0.027 0.000 1.096 335 F CA 0.966 58.949 58.000 -0.028 0.000 1.255 335 F CB -0.680 38.491 39.000 0.285 0.000 0.997 335 F HN 0.098 nan 8.300 nan 0.000 0.479 336 L N -1.548 119.818 121.223 0.237 0.000 2.202 336 L HA -0.064 4.286 4.340 0.015 0.000 0.205 336 L C 2.124 179.110 176.870 0.194 0.000 1.083 336 L CA 0.360 55.319 54.840 0.198 0.000 0.790 336 L CB -0.338 41.804 42.059 0.139 0.000 0.942 336 L HN -0.116 nan 8.230 nan 0.000 0.452 337 V N -1.050 118.881 119.914 0.027 0.000 2.685 337 V HA 0.231 4.360 4.120 0.015 0.000 0.244 337 V C 1.676 177.833 176.094 0.105 0.000 1.054 337 V CA 1.284 63.623 62.300 0.064 0.000 1.076 337 V CB 0.244 31.863 31.823 -0.341 0.000 0.725 337 V HN 0.612 nan 8.190 nan 0.000 0.467 338 G N 0.575 109.392 108.800 0.027 0.000 2.231 338 G HA2 -0.190 3.779 3.960 0.015 0.000 0.206 338 G HA3 -0.190 3.779 3.960 0.015 0.000 0.206 338 G C 0.125 175.024 174.900 -0.002 0.000 0.996 338 G CA 0.125 45.214 45.100 -0.018 0.000 0.645 338 G HN 0.587 nan 8.290 nan 0.000 0.498 339 M N -0.688 118.939 119.600 0.045 0.000 2.484 339 M HA 0.704 5.194 4.480 0.015 0.000 0.289 339 M C -3.151 173.183 176.300 0.055 0.000 1.206 339 M CA -2.423 52.897 55.300 0.033 0.000 0.892 339 M CB 2.491 35.099 32.600 0.013 0.000 1.712 339 M HN -0.082 nan 8.290 nan 0.000 0.462 340 P HA 0.167 nan 4.420 nan 0.000 0.269 340 P C -2.172 174.842 177.300 -0.477 0.000 1.209 340 P CA -0.878 62.074 63.100 -0.247 0.000 0.776 340 P CB -0.113 31.349 31.700 -0.397 0.000 0.876 341 P HA -0.075 nan 4.420 nan 0.000 0.225 341 P C 0.277 176.865 177.300 -1.187 0.000 1.148 341 P CA 1.467 63.548 63.100 -1.698 0.000 0.779 341 P CB -0.155 30.005 31.700 -2.566 0.000 0.780 342 F N -0.714 118.987 119.950 -0.415 0.000 2.735 342 F HA 0.295 4.831 4.527 0.015 0.000 0.304 342 F C 0.981 176.654 175.800 -0.213 0.000 1.119 342 F CA -1.016 56.830 58.000 -0.256 0.000 1.280 342 F CB -0.287 38.587 39.000 -0.210 0.000 0.994 342 F HN -0.241 nan 8.300 nan 0.000 0.520 343 E N 1.905 122.032 120.200 -0.123 0.000 2.481 343 E HA 0.336 4.695 4.350 0.015 0.000 0.263 343 E C -0.012 176.535 176.600 -0.088 0.000 0.992 343 E CA 0.329 56.660 56.400 -0.116 0.000 0.938 343 E CB 0.825 30.444 29.700 -0.136 0.000 0.933 343 E HN 0.357 nan 8.360 nan 0.000 0.453 344 A N 3.334 126.095 122.820 -0.099 0.000 2.602 344 A HA 0.326 4.656 4.320 0.015 0.000 0.290 344 A C -0.195 177.319 177.584 -0.117 0.000 1.114 344 A CA -0.649 51.345 52.037 -0.072 0.000 0.683 344 A CB 1.074 20.077 19.000 0.005 0.000 1.281 344 A HN 0.761 nan 8.150 nan 0.000 0.416 345 H N 0.117 119.204 119.070 0.027 0.000 2.535 345 H HA 0.063 4.628 4.556 0.015 0.000 0.273 345 H C 0.646 176.002 175.328 0.046 0.000 0.983 345 H CA 1.811 57.879 56.048 0.033 0.000 1.238 345 H CB 0.418 30.197 29.762 0.028 0.000 1.412 345 H HN 0.769 nan 8.280 nan 0.000 0.562 346 T N -3.346 111.299 114.554 0.153 0.000 2.863 346 T HA 0.109 4.468 4.350 0.015 0.000 0.285 346 T C 0.931 175.719 174.700 0.148 0.000 1.009 346 T CA -0.916 61.269 62.100 0.141 0.000 0.989 346 T CB 1.859 70.801 68.868 0.123 0.000 1.004 346 T HN 0.170 nan 8.240 nan 0.000 0.455 347 Y N 2.601 122.920 120.300 0.032 0.000 2.102 347 Y HA -0.294 4.265 4.550 0.016 0.000 0.280 347 Y C 2.468 178.398 175.900 0.051 0.000 1.178 347 Y CA 2.018 60.136 58.100 0.030 0.000 1.146 347 Y CB -0.182 38.285 38.460 0.011 0.000 0.968 347 Y HN 0.741 nan 8.280 nan 0.000 0.504 348 Q N -0.061 119.933 119.800 0.324 0.000 2.124 348 Q HA -0.198 4.151 4.340 0.015 0.000 0.202 348 Q C 2.138 178.221 176.000 0.138 0.000 0.977 348 Q CA 1.782 57.718 55.803 0.221 0.000 0.850 348 Q CB -0.203 28.614 28.738 0.132 0.000 0.901 348 Q HN 0.559 nan 8.270 nan 0.000 0.429 349 E N -0.252 120.009 120.200 0.102 0.000 2.072 349 E HA -0.117 4.242 4.350 0.015 0.000 0.190 349 E C 1.673 178.301 176.600 0.046 0.000 0.982 349 E CA 1.781 58.226 56.400 0.075 0.000 0.803 349 E CB -0.368 29.375 29.700 0.071 0.000 0.755 349 E HN 0.254 nan 8.360 nan 0.000 0.453 350 T N -0.002 114.556 114.554 0.006 0.000 2.737 350 T HA -0.210 4.150 4.350 0.015 0.000 0.269 350 T C 1.446 176.072 174.700 -0.124 0.000 1.040 350 T CA 1.540 63.603 62.100 -0.062 0.000 1.142 350 T CB -0.654 68.139 68.868 -0.126 0.000 0.861 350 T HN 0.335 nan 8.240 nan 0.000 0.456 351 Y N 1.557 121.715 120.300 -0.237 0.000 2.181 351 Y HA -0.128 4.431 4.550 0.015 0.000 0.288 351 Y C 2.743 178.557 175.900 -0.144 0.000 1.146 351 Y CA 1.442 59.402 58.100 -0.233 0.000 1.164 351 Y CB -0.090 38.264 38.460 -0.177 0.000 0.982 351 Y HN -0.029 nan 8.280 nan 0.000 0.515 352 R N -0.152 120.413 120.500 0.107 0.000 2.075 352 R HA -0.131 4.219 4.340 0.015 0.000 0.232 352 R C 2.441 178.727 176.300 -0.023 0.000 1.126 352 R CA 1.299 57.438 56.100 0.064 0.000 0.963 352 R CB -0.051 30.300 30.300 0.085 0.000 0.858 352 R HN 0.235 nan 8.270 nan 0.000 0.435 353 R N 0.282 120.773 120.500 -0.015 0.000 2.073 353 R HA -0.116 4.233 4.340 0.015 0.000 0.234 353 R C 2.323 178.551 176.300 -0.120 0.000 1.134 353 R CA 1.425 57.553 56.100 0.048 0.000 0.952 353 R CB -0.569 29.837 30.300 0.177 0.000 0.850 353 R HN 0.328 nan 8.270 nan 0.000 0.433 354 I N 0.386 120.694 120.570 -0.438 0.000 2.226 354 I HA -0.261 3.918 4.170 0.015 0.000 0.245 354 I C 2.707 178.546 176.117 -0.463 0.000 1.100 354 I CA 1.136 61.967 61.300 -0.782 0.000 1.374 354 I CB -0.336 37.215 38.000 -0.749 0.000 1.057 354 I HN 0.138 nan 8.210 nan 0.000 0.413 355 S N 0.790 116.255 115.700 -0.391 0.000 2.359 355 S HA -0.176 4.303 4.470 0.015 0.000 0.224 355 S C 2.011 176.599 174.600 -0.020 0.000 1.035 355 S CA 1.558 59.608 58.200 -0.250 0.000 1.018 355 S CB -0.133 62.909 63.200 -0.262 0.000 0.876 355 S HN 0.332 nan 8.310 nan 0.000 0.448 356 R N 0.074 120.562 120.500 -0.020 0.000 2.317 356 R HA 0.267 4.616 4.340 0.015 0.000 0.208 356 R C 0.227 176.590 176.300 0.105 0.000 0.914 356 R CA 0.381 56.499 56.100 0.030 0.000 1.060 356 R CB 0.259 30.567 30.300 0.013 0.000 1.015 356 R HN 0.229 nan 8.270 nan 0.000 0.498 357 V N 1.922 121.936 119.914 0.166 0.000 5.691 357 V HA -0.261 3.868 4.120 0.015 0.000 0.288 357 V C -0.434 175.907 176.094 0.410 0.000 0.615 357 V CA 1.256 63.800 62.300 0.407 0.000 0.619 357 V CB -1.713 30.396 31.823 0.476 0.000 0.296 357 V HN 0.446 nan 8.190 nan 0.000 0.834 358 E N 1.461 121.888 120.200 0.378 0.000 1.993 358 E HA 0.581 4.940 4.350 0.015 0.000 0.271 358 E C -0.215 176.496 176.600 0.185 0.000 1.008 358 E CA -0.303 56.198 56.400 0.169 0.000 0.814 358 E CB 0.708 30.466 29.700 0.097 0.000 1.098 358 E HN 0.704 nan 8.360 nan 0.000 0.407 359 F N -0.411 119.451 119.950 -0.147 0.000 2.613 359 F HA 0.650 5.186 4.527 0.016 0.000 0.310 359 F C -0.561 174.994 175.800 -0.408 0.000 1.085 359 F CA -0.975 56.758 58.000 -0.444 0.000 0.945 359 F CB 1.372 39.813 39.000 -0.931 0.000 1.298 359 F HN 0.044 nan 8.300 nan 0.000 0.455 360 T N -0.860 113.543 114.554 -0.252 0.000 2.916 360 T HA 0.726 5.085 4.350 0.015 0.000 0.292 360 T C -1.263 173.312 174.700 -0.208 0.000 1.064 360 T CA -0.752 61.200 62.100 -0.247 0.000 1.011 360 T CB 1.825 70.621 68.868 -0.119 0.000 1.152 360 T HN 0.517 nan 8.240 nan 0.000 0.510 361 F N 1.952 121.935 119.950 0.056 0.000 2.443 361 F HA 0.548 5.085 4.527 0.016 0.000 0.335 361 F C -1.618 174.075 175.800 -0.179 0.000 1.104 361 F CA -2.018 55.947 58.000 -0.058 0.000 1.013 361 F CB 1.126 40.056 39.000 -0.116 0.000 1.136 361 F HN 0.453 nan 8.300 nan 0.000 0.470 362 P HA 0.030 nan 4.420 nan 0.000 0.273 362 P C 0.224 177.347 177.300 -0.295 0.000 1.250 362 P CA -0.196 62.748 63.100 -0.261 0.000 0.793 362 P CB 0.776 32.185 31.700 -0.486 0.000 1.011 363 D N 0.357 120.670 120.400 -0.145 0.000 2.263 363 D HA -0.175 4.474 4.640 0.015 0.000 0.208 363 D C 1.393 177.671 176.300 -0.036 0.000 0.971 363 D CA 1.111 55.079 54.000 -0.054 0.000 0.867 363 D CB -0.814 40.005 40.800 0.032 0.000 0.929 363 D HN 0.523 nan 8.370 nan 0.000 0.492 364 F N 0.331 120.274 119.950 -0.011 0.000 2.789 364 F HA 0.275 4.811 4.527 0.015 0.000 0.300 364 F C 0.510 176.290 175.800 -0.034 0.000 1.132 364 F CA -0.763 57.227 58.000 -0.017 0.000 1.404 364 F CB -0.425 38.568 39.000 -0.011 0.000 1.114 364 F HN -0.314 nan 8.300 nan 0.000 0.584 365 V N 3.005 122.707 119.914 -0.353 0.000 2.455 365 V HA 0.150 4.279 4.120 0.015 0.000 0.273 365 V C 0.880 176.842 176.094 -0.220 0.000 1.045 365 V CA -0.431 61.695 62.300 -0.290 0.000 0.976 365 V CB 0.381 31.940 31.823 -0.440 0.000 0.993 365 V HN 0.485 nan 8.190 nan 0.000 0.475 366 T N 1.817 116.289 114.554 -0.138 0.000 2.813 366 T HA 0.156 4.516 4.350 0.015 0.000 0.297 366 T C 1.017 175.578 174.700 -0.231 0.000 1.036 366 T CA -0.488 61.552 62.100 -0.101 0.000 1.044 366 T CB 0.940 69.840 68.868 0.053 0.000 0.993 366 T HN 0.617 nan 8.240 nan 0.000 0.535 367 E N 1.412 121.523 120.200 -0.148 0.000 2.153 367 E HA -0.039 4.320 4.350 0.015 0.000 0.194 367 E C 2.328 178.820 176.600 -0.181 0.000 0.988 367 E CA 1.404 57.703 56.400 -0.169 0.000 0.811 367 E CB -1.000 28.652 29.700 -0.081 0.000 0.746 367 E HN 0.926 nan 8.360 nan 0.000 0.466 368 G N 1.172 109.904 108.800 -0.114 0.000 2.402 368 G HA2 -0.187 3.783 3.960 0.015 0.000 0.216 368 G HA3 -0.187 3.783 3.960 0.015 0.000 0.216 368 G C 1.732 176.280 174.900 -0.587 0.000 1.162 368 G CA 1.128 46.191 45.100 -0.063 0.000 0.777 368 G HN 0.391 nan 8.290 nan 0.000 0.539 369 A N 0.625 122.764 122.820 -1.134 0.000 1.897 369 A HA 0.101 4.430 4.320 0.015 0.000 0.215 369 A C 2.404 179.516 177.584 -0.787 0.000 1.181 369 A CA 1.457 52.688 52.037 -1.343 0.000 0.620 369 A CB -0.353 17.960 19.000 -1.146 0.000 0.821 369 A HN 0.320 nan 8.150 nan 0.000 0.443 370 R N -0.237 119.818 120.500 -0.743 0.000 2.083 370 R HA -0.162 4.187 4.340 0.015 0.000 0.237 370 R C 2.097 178.137 176.300 -0.433 0.000 1.137 370 R CA 1.674 57.227 56.100 -0.912 0.000 0.951 370 R CB -0.398 29.398 30.300 -0.841 0.000 0.851 370 R HN 0.710 nan 8.270 nan 0.000 0.434 371 D N 0.645 120.886 120.400 -0.264 0.000 2.078 371 D HA -0.194 4.455 4.640 0.015 0.000 0.193 371 D C 1.956 178.217 176.300 -0.064 0.000 0.990 371 D CA 1.103 55.063 54.000 -0.068 0.000 0.827 371 D CB 0.008 40.842 40.800 0.057 0.000 0.975 371 D HN 0.141 nan 8.370 nan 0.000 0.451 372 L N 0.742 121.830 121.223 -0.226 0.000 1.978 372 L HA -0.257 4.092 4.340 0.015 0.000 0.218 372 L C 2.776 179.531 176.870 -0.193 0.000 1.075 372 L CA 1.436 56.044 54.840 -0.387 0.000 0.767 372 L CB -0.434 41.230 42.059 -0.657 0.000 0.890 372 L HN 0.155 nan 8.230 nan 0.000 0.434 373 I N -0.855 119.611 120.570 -0.174 0.000 2.208 373 I HA -0.323 3.856 4.170 0.015 0.000 0.245 373 I C 2.566 178.703 176.117 0.034 0.000 1.097 373 I CA 1.460 62.721 61.300 -0.066 0.000 1.363 373 I CB -0.308 37.748 38.000 0.093 0.000 1.051 373 I HN 0.227 nan 8.210 nan 0.000 0.413 374 S N 0.347 116.164 115.700 0.194 0.000 2.382 374 S HA -0.132 4.347 4.470 0.015 0.000 0.228 374 S C 1.985 176.680 174.600 0.158 0.000 1.027 374 S CA 1.158 59.532 58.200 0.291 0.000 0.991 374 S CB -0.274 63.087 63.200 0.269 0.000 0.823 374 S HN 0.391 nan 8.310 nan 0.000 0.469 375 R N -0.030 120.522 120.500 0.086 0.000 2.236 375 R HA 0.126 4.475 4.340 0.015 0.000 0.208 375 R C 1.381 177.719 176.300 0.064 0.000 1.036 375 R CA 0.435 56.583 56.100 0.081 0.000 1.001 375 R CB -0.145 30.204 30.300 0.082 0.000 0.896 375 R HN 0.263 nan 8.270 nan 0.000 0.464 376 L N 0.150 121.380 121.223 0.012 0.000 2.200 376 L HA 0.101 4.450 4.340 0.015 0.000 0.200 376 L C 0.900 177.744 176.870 -0.044 0.000 1.072 376 L CA 1.154 55.984 54.840 -0.017 0.000 0.787 376 L CB -0.157 41.848 42.059 -0.090 0.000 0.957 376 L HN 0.036 nan 8.230 nan 0.000 0.459 377 L N 2.047 123.164 121.223 -0.176 0.000 2.384 377 L HA 0.132 4.481 4.340 0.015 0.000 0.258 377 L C -0.221 176.750 176.870 0.169 0.000 1.266 377 L CA 0.085 54.704 54.840 -0.369 0.000 1.162 377 L CB -0.636 41.007 42.059 -0.695 0.000 1.375 377 L HN 0.043 nan 8.230 nan 0.000 0.420 378 K N 0.664 121.297 120.400 0.389 0.000 2.397 378 K HA 0.193 4.522 4.320 0.015 0.000 0.253 378 K C 0.669 177.532 176.600 0.439 0.000 0.932 378 K CA -0.768 55.752 56.287 0.387 0.000 0.795 378 K CB 2.242 34.886 32.500 0.240 0.000 1.159 378 K HN 0.225 nan 8.250 nan 0.000 0.424 379 H N 2.230 121.448 119.070 0.246 0.000 2.352 379 H HA -0.102 4.464 4.556 0.016 0.000 0.299 379 H C -0.206 175.126 175.328 0.007 0.000 1.097 379 H CA 1.474 57.556 56.048 0.058 0.000 1.311 379 H CB 0.503 30.275 29.762 0.017 0.000 1.377 379 H HN 0.577 nan 8.280 nan 0.000 0.504 380 N N 0.151 118.983 118.700 0.220 0.000 2.399 380 N HA 0.127 4.876 4.740 0.015 0.000 0.259 380 N C 0.854 176.419 175.510 0.091 0.000 1.160 380 N CA 0.268 53.400 53.050 0.137 0.000 0.946 380 N CB 0.795 39.354 38.487 0.121 0.000 1.156 380 N HN 0.300 nan 8.380 nan 0.000 0.489 381 A N 2.355 125.197 122.820 0.036 0.000 1.933 381 A HA -0.172 4.157 4.320 0.015 0.000 0.218 381 A C 2.118 179.738 177.584 0.059 0.000 1.175 381 A CA 1.833 53.893 52.037 0.037 0.000 0.628 381 A CB -0.673 18.323 19.000 -0.008 0.000 0.814 381 A HN 0.727 nan 8.150 nan 0.000 0.444 382 S N -0.909 114.822 115.700 0.051 0.000 2.515 382 S HA -0.108 4.371 4.470 0.015 0.000 0.231 382 S C 1.691 176.328 174.600 0.062 0.000 0.987 382 S CA 1.078 59.308 58.200 0.050 0.000 0.936 382 S CB -0.270 62.953 63.200 0.038 0.000 0.766 382 S HN 0.695 nan 8.310 nan 0.000 0.528 383 Q N 0.582 120.427 119.800 0.076 0.000 2.250 383 Q HA 0.175 4.524 4.340 0.015 0.000 0.200 383 Q C 0.346 176.402 176.000 0.093 0.000 0.941 383 Q CA 0.098 55.950 55.803 0.082 0.000 0.872 383 Q CB 0.092 28.884 28.738 0.090 0.000 0.965 383 Q HN 0.551 nan 8.270 nan 0.000 0.480 384 R N 1.160 121.725 120.500 0.109 0.000 2.638 384 R HA -0.031 4.318 4.340 0.015 0.000 0.268 384 R C -0.140 176.220 176.300 0.100 0.000 1.006 384 R CA -0.265 55.905 56.100 0.118 0.000 1.088 384 R CB 0.107 30.493 30.300 0.144 0.000 0.950 384 R HN 0.040 nan 8.270 nan 0.000 0.419 385 L N 1.880 123.160 121.223 0.095 0.000 2.516 385 L HA -0.060 4.290 4.340 0.015 0.000 0.288 385 L C 0.875 177.802 176.870 0.096 0.000 1.246 385 L CA 1.058 55.953 54.840 0.093 0.000 0.844 385 L CB 0.585 42.698 42.059 0.090 0.000 1.106 385 L HN 0.802 nan 8.230 nan 0.000 0.509 386 T N 0.745 115.356 114.554 0.095 0.000 2.874 386 T HA 0.306 4.666 4.350 0.015 0.000 0.281 386 T C 1.412 176.171 174.700 0.098 0.000 0.994 386 T CA -0.675 61.485 62.100 0.099 0.000 1.015 386 T CB 0.517 69.439 68.868 0.090 0.000 1.028 386 T HN 0.506 nan 8.240 nan 0.000 0.523 387 L N 1.086 122.370 121.223 0.101 0.000 2.127 387 L HA -0.039 4.310 4.340 0.015 0.000 0.211 387 L C 3.149 180.067 176.870 0.080 0.000 1.089 387 L CA 1.599 56.487 54.840 0.081 0.000 0.757 387 L CB -0.960 41.135 42.059 0.058 0.000 0.899 387 L HN 0.949 nan 8.230 nan 0.000 0.434 388 A N -0.248 122.620 122.820 0.081 0.000 1.898 388 A HA -0.202 4.127 4.320 0.015 0.000 0.216 388 A C 2.185 179.821 177.584 0.087 0.000 1.181 388 A CA 1.501 53.584 52.037 0.077 0.000 0.620 388 A CB -0.346 18.696 19.000 0.070 0.000 0.819 388 A HN 0.424 nan 8.150 nan 0.000 0.442 389 E N -0.446 119.810 120.200 0.095 0.000 2.106 389 E HA -0.093 4.266 4.350 0.015 0.000 0.192 389 E C 1.981 178.672 176.600 0.152 0.000 0.984 389 E CA 1.070 57.538 56.400 0.114 0.000 0.806 389 E CB -0.178 29.589 29.700 0.111 0.000 0.750 389 E HN 0.386 nan 8.360 nan 0.000 0.458 390 V N 1.361 121.354 119.914 0.131 0.000 2.295 390 V HA -0.266 3.863 4.120 0.015 0.000 0.246 390 V C 2.286 178.474 176.094 0.157 0.000 1.049 390 V CA 1.525 63.904 62.300 0.132 0.000 1.024 390 V CB -0.367 31.511 31.823 0.090 0.000 0.648 390 V HN 0.273 nan 8.190 nan 0.000 0.447 391 L N -0.513 120.783 121.223 0.122 0.000 2.131 391 L HA -0.148 4.201 4.340 0.015 0.000 0.210 391 L C 2.273 179.209 176.870 0.111 0.000 1.092 391 L CA 1.381 56.285 54.840 0.107 0.000 0.759 391 L CB -0.242 41.866 42.059 0.082 0.000 0.903 391 L HN 0.318 nan 8.230 nan 0.000 0.435 392 E N -1.600 118.671 120.200 0.119 0.000 2.463 392 E HA -0.027 4.333 4.350 0.015 0.000 0.193 392 E C 0.226 176.898 176.600 0.120 0.000 1.041 392 E CA -0.192 56.266 56.400 0.097 0.000 0.879 392 E CB 0.060 29.803 29.700 0.071 0.000 0.997 392 E HN 0.324 nan 8.360 nan 0.000 0.478 393 H N -0.261 118.860 119.070 0.086 0.000 2.964 393 H HA 0.017 4.583 4.556 0.016 0.000 0.328 393 H C -1.676 173.722 175.328 0.117 0.000 1.030 393 H CA -1.138 54.976 56.048 0.110 0.000 1.445 393 H CB 1.159 31.012 29.762 0.151 0.000 1.449 393 H HN -0.036 nan 8.280 nan 0.000 0.581 394 P HA -0.216 nan 4.420 nan 0.000 0.216 394 P C 1.098 178.473 177.300 0.125 0.000 1.157 394 P CA 1.552 64.610 63.100 -0.070 0.000 0.880 394 P CB -0.139 31.464 31.700 -0.161 0.000 0.791 395 W N -0.193 121.196 121.300 0.148 0.000 2.388 395 W HA -0.129 4.540 4.660 0.015 0.000 0.294 395 W C 1.857 178.479 176.519 0.172 0.000 1.212 395 W CA 1.063 58.532 57.345 0.207 0.000 1.271 395 W CB -0.514 29.113 29.460 0.277 0.000 1.126 395 W HN -0.225 nan 8.180 nan 0.000 0.535 396 I N 1.074 121.880 120.570 0.393 0.000 2.202 396 I HA -0.261 3.918 4.170 0.015 0.000 0.242 396 I C 2.220 178.312 176.117 -0.043 0.000 1.091 396 I CA 1.657 63.023 61.300 0.109 0.000 1.368 396 I CB -1.327 36.823 38.000 0.249 0.000 1.058 396 I HN 0.046 nan 8.210 nan 0.000 0.410 397 K N 0.544 120.957 120.400 0.021 0.000 2.147 397 K HA -0.115 4.214 4.320 0.015 0.000 0.205 397 K C 2.128 178.679 176.600 -0.082 0.000 1.049 397 K CA 1.404 57.678 56.287 -0.022 0.000 0.936 397 K CB -0.057 32.447 32.500 0.005 0.000 0.722 397 K HN 0.278 nan 8.250 nan 0.000 0.446 398 A N 1.697 124.447 122.820 -0.117 0.000 1.898 398 A HA -0.113 4.217 4.320 0.015 0.000 0.216 398 A C 1.647 179.095 177.584 -0.227 0.000 1.181 398 A CA 1.323 53.269 52.037 -0.150 0.000 0.620 398 A CB -0.156 18.764 19.000 -0.133 0.000 0.819 398 A HN 0.253 nan 8.150 nan 0.000 0.442 399 N N -0.634 117.840 118.700 -0.376 0.000 2.282 399 N HA 0.054 4.803 4.740 0.015 0.000 0.185 399 N C 0.441 175.768 175.510 -0.306 0.000 1.099 399 N CA 0.250 53.052 53.050 -0.413 0.000 0.878 399 N CB 0.266 38.316 38.487 -0.727 0.000 0.993 399 N HN 0.323 nan 8.380 nan 0.000 0.481 400 S N 0.279 115.831 115.700 -0.246 0.000 2.592 400 S HA 0.330 4.810 4.470 0.015 0.000 0.271 400 S C 0.382 174.904 174.600 -0.131 0.000 1.326 400 S CA -0.325 57.774 58.200 -0.169 0.000 1.024 400 S CB 0.853 63.988 63.200 -0.108 0.000 0.921 400 S HN 0.069 nan 8.310 nan 0.000 0.527 401 S N 0.000 115.629 115.700 -0.119 0.000 2.498 401 S HA 0.000 4.479 4.470 0.015 0.000 0.327 401 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 401 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517