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 2ztl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRT PLVEKQISAL DATA SEQUENCE AEKNGVDQET AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 1.411 122.623 121.223 -0.018 0.000 3.218 2 L HA 0.432 4.770 4.340 -0.004 0.000 0.279 2 L C 1.200 178.047 176.870 -0.039 0.000 1.287 2 L CA -0.134 54.688 54.840 -0.030 0.000 1.024 2 L CB 0.256 42.308 42.059 -0.012 0.000 1.409 2 L HN 1.036 nan 8.230 nan 0.000 0.580 3 K N 0.617 120.994 120.400 -0.038 0.000 2.472 3 K HA 0.410 4.728 4.320 -0.004 0.000 0.280 3 K C 1.272 177.841 176.600 -0.051 0.000 1.028 3 K CA 0.460 56.726 56.287 -0.035 0.000 1.045 3 K CB -0.291 32.193 32.500 -0.027 0.000 0.902 3 K HN 0.575 nan 8.250 nan 0.000 0.478 4 G N 1.221 109.996 108.800 -0.041 0.000 2.147 4 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.244 4 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.244 4 G C 0.109 174.971 174.900 -0.063 0.000 1.005 4 G CA 0.629 45.700 45.100 -0.048 0.000 0.713 4 G HN 0.761 nan 8.290 nan 0.000 0.515 5 K N -0.524 119.841 120.400 -0.057 0.000 2.208 5 K HA 0.691 5.008 4.320 -0.004 0.000 0.247 5 K C -0.376 176.215 176.600 -0.015 0.000 0.953 5 K CA -0.903 55.355 56.287 -0.050 0.000 0.837 5 K CB 2.829 35.296 32.500 -0.055 0.000 1.131 5 K HN 0.027 nan 8.250 nan 0.000 0.431 6 V N 1.518 121.433 119.914 0.002 0.000 2.448 6 V HA 0.466 4.583 4.120 -0.004 0.000 0.295 6 V C -0.587 175.520 176.094 0.023 0.000 1.025 6 V CA -0.869 61.435 62.300 0.006 0.000 0.859 6 V CB 1.396 33.215 31.823 -0.006 0.000 0.988 6 V HN 0.891 nan 8.190 nan 0.000 0.431 7 A N 4.822 127.652 122.820 0.018 0.000 2.303 7 A HA 0.804 5.122 4.320 -0.004 0.000 0.320 7 A C -0.660 176.932 177.584 0.014 0.000 1.192 7 A CA -0.516 51.533 52.037 0.021 0.000 0.821 7 A CB 1.292 20.303 19.000 0.019 0.000 1.188 7 A HN 0.657 nan 8.150 nan 0.000 0.492 8 V N 3.500 123.421 119.914 0.012 0.000 2.383 8 V HA 0.336 4.454 4.120 -0.004 0.000 0.275 8 V C -0.197 175.900 176.094 0.006 0.000 1.036 8 V CA -0.366 61.937 62.300 0.006 0.000 0.889 8 V CB 1.230 33.053 31.823 -0.000 0.000 0.985 8 V HN 0.587 nan 8.190 nan 0.000 0.459 9 V N 4.498 124.416 119.914 0.007 0.000 2.313 9 V HA 0.331 4.449 4.120 -0.004 0.000 0.278 9 V C 0.640 176.733 176.094 -0.003 0.000 1.017 9 V CA -0.566 61.737 62.300 0.006 0.000 0.823 9 V CB 1.455 33.286 31.823 0.014 0.000 1.010 9 V HN 1.003 nan 8.190 nan 0.000 0.443 10 T N 1.129 115.673 114.554 -0.016 0.000 2.918 10 T HA 0.454 4.802 4.350 -0.004 0.000 0.302 10 T C 1.148 175.824 174.700 -0.038 0.000 1.045 10 T CA 0.454 62.532 62.100 -0.036 0.000 1.114 10 T CB 1.172 70.013 68.868 -0.045 0.000 0.965 10 T HN 1.945 nan 8.240 nan 0.000 0.540 11 G N 1.991 110.751 108.800 -0.067 0.000 2.356 11 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.296 11 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.296 11 G C 0.495 175.386 174.900 -0.016 0.000 1.022 11 G CA 0.344 45.402 45.100 -0.070 0.000 0.961 11 G HN 1.685 nan 8.290 nan 0.000 0.510 12 S N -1.485 114.223 115.700 0.014 0.000 2.582 12 S HA 0.240 4.707 4.470 -0.004 0.000 0.234 12 S C 1.811 176.445 174.600 0.056 0.000 0.961 12 S CA 0.886 59.107 58.200 0.036 0.000 0.953 12 S CB 0.403 63.627 63.200 0.040 0.000 0.800 12 S HN 1.084 nan 8.310 nan 0.000 0.471 13 T N -1.701 112.891 114.554 0.063 0.000 3.088 13 T HA 0.257 4.604 4.350 -0.004 0.000 0.259 13 T C 0.678 175.401 174.700 0.039 0.000 1.122 13 T CA 0.484 62.622 62.100 0.064 0.000 1.095 13 T CB -0.023 68.903 68.868 0.096 0.000 0.930 13 T HN 0.354 nan 8.240 nan 0.000 0.508 14 S N -1.644 114.077 115.700 0.034 0.000 2.688 14 S HA 0.598 5.065 4.470 -0.004 0.000 0.275 14 S C 0.793 175.410 174.600 0.028 0.000 1.175 14 S CA 0.113 58.330 58.200 0.029 0.000 0.818 14 S CB 0.994 64.214 63.200 0.033 0.000 1.157 14 S HN 0.985 nan 8.310 nan 0.000 0.482 15 G N 2.077 110.893 108.800 0.026 0.000 2.661 15 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.327 15 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.327 15 G C 0.985 175.906 174.900 0.034 0.000 1.320 15 G CA 0.887 46.005 45.100 0.030 0.000 0.997 15 G HN 0.983 nan 8.290 nan 0.000 0.543 16 I N 1.528 122.123 120.570 0.043 0.000 2.208 16 I HA -0.106 4.061 4.170 -0.004 0.000 0.245 16 I C 3.132 179.269 176.117 0.033 0.000 1.097 16 I CA 1.809 63.135 61.300 0.044 0.000 1.363 16 I CB -0.815 37.217 38.000 0.054 0.000 1.051 16 I HN 0.600 nan 8.210 nan 0.000 0.413 17 G N 0.987 109.804 108.800 0.028 0.000 2.442 17 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.219 17 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.219 17 G C 1.640 176.555 174.900 0.025 0.000 1.141 17 G CA 0.581 45.695 45.100 0.022 0.000 0.763 17 G HN 0.248 nan 8.290 nan 0.000 0.554 18 L N 1.559 122.800 121.223 0.029 0.000 2.056 18 L HA 0.194 4.532 4.340 -0.004 0.000 0.207 18 L C 2.806 179.693 176.870 0.029 0.000 1.078 18 L CA 2.241 57.100 54.840 0.031 0.000 0.749 18 L CB -1.080 40.998 42.059 0.031 0.000 0.901 18 L HN 0.156 nan 8.230 nan 0.000 0.433 19 G N -0.199 108.618 108.800 0.029 0.000 2.440 19 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.218 19 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.218 19 G C 1.643 176.555 174.900 0.021 0.000 1.154 19 G CA 1.298 46.414 45.100 0.028 0.000 0.767 19 G HN 0.479 nan 8.290 nan 0.000 0.552 20 I N 1.154 121.736 120.570 0.021 0.000 2.233 20 I HA -0.097 4.070 4.170 -0.004 0.000 0.243 20 I C 3.302 179.421 176.117 0.004 0.000 1.093 20 I CA 0.840 62.148 61.300 0.015 0.000 1.380 20 I CB -0.253 37.757 38.000 0.018 0.000 1.067 20 I HN 0.239 nan 8.210 nan 0.000 0.413 21 A N 0.622 123.448 122.820 0.009 0.000 1.908 21 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 21 A C 2.382 179.955 177.584 -0.018 0.000 1.181 21 A CA 2.588 54.629 52.037 0.006 0.000 0.627 21 A CB -1.155 17.859 19.000 0.024 0.000 0.818 21 A HN 0.392 nan 8.150 nan 0.000 0.445 22 T N 0.451 114.998 114.554 -0.013 0.000 2.622 22 T HA -0.076 4.272 4.350 -0.004 0.000 0.266 22 T C 2.271 176.892 174.700 -0.132 0.000 1.047 22 T CA 1.961 64.034 62.100 -0.044 0.000 1.159 22 T CB -0.680 68.198 68.868 0.017 0.000 0.863 22 T HN 0.644 nan 8.240 nan 0.000 0.422 23 A N 1.097 123.877 122.820 -0.066 0.000 1.948 23 A HA -0.070 4.248 4.320 -0.004 0.000 0.220 23 A C 2.325 179.856 177.584 -0.088 0.000 1.177 23 A CA 1.463 53.461 52.037 -0.065 0.000 0.636 23 A CB -0.951 18.042 19.000 -0.013 0.000 0.815 23 A HN 0.502 nan 8.150 nan 0.000 0.449 24 L N -1.184 119.997 121.223 -0.070 0.000 2.156 24 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 24 L C 3.057 179.868 176.870 -0.098 0.000 1.095 24 L CA 0.777 55.584 54.840 -0.057 0.000 0.770 24 L CB -0.501 41.544 42.059 -0.023 0.000 0.914 24 L HN 0.429 nan 8.230 nan 0.000 0.439 25 A N 0.374 123.096 122.820 -0.163 0.000 1.858 25 A HA -0.176 4.142 4.320 -0.004 0.000 0.216 25 A C 2.463 179.836 177.584 -0.352 0.000 1.190 25 A CA 1.657 53.561 52.037 -0.221 0.000 0.617 25 A CB -0.814 18.034 19.000 -0.253 0.000 0.827 25 A HN 0.363 nan 8.150 nan 0.000 0.443 26 A N -1.518 120.928 122.820 -0.622 0.000 2.234 26 A HA -0.107 4.211 4.320 -0.004 0.000 0.216 26 A C 1.795 179.315 177.584 -0.107 0.000 1.167 26 A CA 1.454 53.240 52.037 -0.417 0.000 0.698 26 A CB -0.260 18.558 19.000 -0.305 0.000 0.779 26 A HN 0.499 nan 8.150 nan 0.000 0.475 27 Q N -1.764 117.980 119.800 -0.093 0.000 2.282 27 Q HA 0.224 4.562 4.340 -0.004 0.000 0.206 27 Q C 1.032 177.020 176.000 -0.020 0.000 0.878 27 Q CA 0.703 56.486 55.803 -0.033 0.000 0.944 27 Q CB 0.487 29.212 28.738 -0.022 0.000 1.100 27 Q HN 0.974 nan 8.270 nan 0.000 0.509 28 G N 0.749 109.536 108.800 -0.022 0.000 2.131 28 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.223 28 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.223 28 G C 0.182 175.077 174.900 -0.008 0.000 0.990 28 G CA 0.102 45.202 45.100 -0.001 0.000 0.671 28 G HN 0.505 nan 8.290 nan 0.000 0.521 29 A N 0.093 122.902 122.820 -0.018 0.000 2.310 29 A HA 0.627 4.945 4.320 -0.004 0.000 0.299 29 A C 0.151 177.733 177.584 -0.003 0.000 1.147 29 A CA -0.317 51.713 52.037 -0.012 0.000 0.818 29 A CB 0.592 19.586 19.000 -0.010 0.000 1.096 29 A HN 0.203 nan 8.150 nan 0.000 0.495 30 D N 0.926 121.327 120.400 0.001 0.000 2.382 30 D HA 0.405 5.042 4.640 -0.004 0.000 0.245 30 D C -0.265 176.041 176.300 0.011 0.000 1.120 30 D CA 0.887 54.892 54.000 0.008 0.000 0.890 30 D CB 0.873 41.675 40.800 0.003 0.000 1.201 30 D HN 0.374 nan 8.370 nan 0.000 0.433 31 I N 0.976 121.558 120.570 0.020 0.000 2.569 31 I HA 0.243 4.411 4.170 -0.004 0.000 0.296 31 I C -0.427 175.708 176.117 0.030 0.000 1.028 31 I CA -0.998 60.316 61.300 0.024 0.000 1.082 31 I CB 2.232 40.251 38.000 0.032 0.000 1.264 31 I HN -0.069 nan 8.210 nan 0.000 0.429 32 V N 6.546 126.474 119.914 0.024 0.000 2.334 32 V HA 0.396 4.513 4.120 -0.004 0.000 0.281 32 V C 0.203 176.318 176.094 0.035 0.000 1.016 32 V CA -0.550 61.764 62.300 0.023 0.000 0.832 32 V CB 1.121 32.942 31.823 -0.004 0.000 0.999 32 V HN 0.487 nan 8.190 nan 0.000 0.439 33 L N 4.282 125.555 121.223 0.084 0.000 2.475 33 L HA 0.571 4.908 4.340 -0.004 0.000 0.253 33 L C 0.459 177.379 176.870 0.083 0.000 1.198 33 L CA -0.006 54.912 54.840 0.130 0.000 0.814 33 L CB 0.616 42.819 42.059 0.240 0.000 1.134 33 L HN 0.767 nan 8.230 nan 0.000 0.478 34 N N -0.500 118.263 118.700 0.106 0.000 2.815 34 N HA 0.526 5.264 4.740 -0.004 0.000 0.253 34 N C -1.034 174.517 175.510 0.067 0.000 1.202 34 N CA 0.339 53.387 53.050 -0.002 0.000 0.925 34 N CB 2.332 40.775 38.487 -0.075 0.000 1.622 34 N HN 0.797 nan 8.380 nan 0.000 0.497 35 G N 0.750 109.580 108.800 0.050 0.000 2.357 35 G HA2 0.196 4.154 3.960 -0.004 0.000 0.289 35 G HA3 0.196 4.154 3.960 -0.004 0.000 0.289 35 G C -2.093 172.938 174.900 0.219 0.000 1.302 35 G CA -0.804 44.264 45.100 -0.054 0.000 0.936 35 G HN 0.313 nan 8.290 nan 0.000 0.513 36 F N 0.523 120.548 119.950 0.125 0.000 2.541 36 F HA 0.941 5.465 4.527 -0.004 0.000 0.331 36 F C 1.025 176.870 175.800 0.075 0.000 1.057 36 F CA -0.382 57.681 58.000 0.106 0.000 0.975 36 F CB 1.520 40.561 39.000 0.069 0.000 1.246 36 F HN 1.797 nan 8.300 nan 0.000 0.484 37 G N 0.643 109.600 108.800 0.262 0.000 2.347 37 G HA2 0.123 4.081 3.960 -0.004 0.000 0.477 37 G HA3 0.123 4.081 3.960 -0.004 0.000 0.477 37 G C -1.689 173.246 174.900 0.058 0.000 1.349 37 G CA -1.282 43.892 45.100 0.123 0.000 1.000 37 G HN 0.694 nan 8.290 nan 0.000 0.605 38 D N 0.437 120.850 120.400 0.022 0.000 2.502 38 D HA 0.416 5.054 4.640 -0.004 0.000 0.249 38 D C 1.570 177.848 176.300 -0.037 0.000 1.188 38 D CA 1.158 55.155 54.000 -0.004 0.000 0.890 38 D CB 1.028 41.824 40.800 -0.007 0.000 1.140 38 D HN 1.085 nan 8.370 nan 0.000 0.505 39 A N 4.090 126.888 122.820 -0.036 0.000 2.070 39 A HA 0.009 4.327 4.320 -0.004 0.000 0.220 39 A C 2.093 179.622 177.584 -0.091 0.000 1.159 39 A CA 1.656 53.646 52.037 -0.078 0.000 0.656 39 A CB -0.420 18.569 19.000 -0.018 0.000 0.800 39 A HN 0.664 nan 8.150 nan 0.000 0.453 40 A N 0.061 122.847 122.820 -0.056 0.000 1.872 40 A HA -0.096 4.221 4.320 -0.004 0.000 0.214 40 A C 1.880 179.429 177.584 -0.058 0.000 1.187 40 A CA 1.378 53.386 52.037 -0.047 0.000 0.614 40 A CB -0.449 18.534 19.000 -0.028 0.000 0.826 40 A HN 0.588 nan 8.150 nan 0.000 0.442 41 E N -0.164 120.003 120.200 -0.056 0.000 2.110 41 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 41 E C 1.803 178.350 176.600 -0.088 0.000 0.988 41 E CA 1.185 57.552 56.400 -0.055 0.000 0.804 41 E CB -0.303 29.375 29.700 -0.037 0.000 0.745 41 E HN 0.689 nan 8.360 nan 0.000 0.458 42 I N 0.938 121.418 120.570 -0.150 0.000 2.315 42 I HA -0.223 3.944 4.170 -0.004 0.000 0.248 42 I C 2.517 178.491 176.117 -0.239 0.000 1.117 42 I CA 0.918 62.057 61.300 -0.268 0.000 1.404 42 I CB -0.050 37.618 38.000 -0.553 0.000 1.071 42 I HN 0.047 nan 8.210 nan 0.000 0.419 43 E N 1.608 121.703 120.200 -0.175 0.000 2.072 43 E HA -0.242 4.106 4.350 -0.004 0.000 0.191 43 E C 2.081 178.646 176.600 -0.058 0.000 0.985 43 E CA 1.460 57.801 56.400 -0.098 0.000 0.801 43 E CB -0.107 29.554 29.700 -0.064 0.000 0.750 43 E HN 0.250 nan 8.360 nan 0.000 0.452 44 K N -0.219 120.148 120.400 -0.055 0.000 2.002 44 K HA -0.119 4.198 4.320 -0.004 0.000 0.209 44 K C 2.017 178.601 176.600 -0.026 0.000 1.048 44 K CA 1.602 57.869 56.287 -0.034 0.000 0.930 44 K CB -0.191 32.290 32.500 -0.030 0.000 0.714 44 K HN 0.077 nan 8.250 nan 0.000 0.438 45 V N 1.748 121.642 119.914 -0.033 0.000 2.255 45 V HA -0.261 3.856 4.120 -0.004 0.000 0.247 45 V C 2.666 178.760 176.094 -0.000 0.000 1.051 45 V CA 2.124 64.415 62.300 -0.015 0.000 1.018 45 V CB -0.632 31.180 31.823 -0.019 0.000 0.641 45 V HN 0.432 nan 8.190 nan 0.000 0.445 46 R N 0.035 120.526 120.500 -0.015 0.000 2.081 46 R HA -0.166 4.171 4.340 -0.004 0.000 0.235 46 R C 2.275 178.588 176.300 0.022 0.000 1.131 46 R CA 1.807 57.916 56.100 0.015 0.000 0.960 46 R CB -0.433 29.873 30.300 0.009 0.000 0.856 46 R HN 0.495 nan 8.270 nan 0.000 0.436 47 A N 0.275 123.098 122.820 0.005 0.000 1.855 47 A HA -0.044 4.273 4.320 -0.004 0.000 0.215 47 A C 2.403 179.989 177.584 0.004 0.000 1.191 47 A CA 1.618 53.658 52.037 0.006 0.000 0.613 47 A CB -1.306 17.692 19.000 -0.004 0.000 0.829 47 A HN 0.554 nan 8.150 nan 0.000 0.442 48 G N -0.341 108.458 108.800 -0.002 0.000 2.469 48 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.219 48 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.219 48 G C 1.493 176.390 174.900 -0.006 0.000 1.150 48 G CA 1.378 46.472 45.100 -0.010 0.000 0.763 48 G HN 0.390 nan 8.290 nan 0.000 0.561 49 L N 0.903 122.149 121.223 0.038 0.000 2.072 49 L HA 0.236 4.574 4.340 -0.004 0.000 0.205 49 L C 3.180 180.119 176.870 0.115 0.000 1.079 49 L CA 1.826 56.734 54.840 0.114 0.000 0.752 49 L CB -0.544 41.590 42.059 0.126 0.000 0.906 49 L HN 0.249 nan 8.230 nan 0.000 0.436 50 A N -0.953 121.907 122.820 0.065 0.000 1.898 50 A HA -0.091 4.226 4.320 -0.004 0.000 0.216 50 A C 2.406 180.005 177.584 0.025 0.000 1.181 50 A CA 1.653 53.722 52.037 0.055 0.000 0.620 50 A CB -0.937 18.086 19.000 0.039 0.000 0.819 50 A HN 0.459 nan 8.150 nan 0.000 0.442 51 A N -0.908 121.909 122.820 -0.005 0.000 1.855 51 A HA -0.181 4.136 4.320 -0.004 0.000 0.215 51 A C 2.217 179.758 177.584 -0.071 0.000 1.191 51 A CA 1.691 53.711 52.037 -0.029 0.000 0.613 51 A CB -0.637 18.344 19.000 -0.031 0.000 0.829 51 A HN 0.613 nan 8.150 nan 0.000 0.442 52 Q N -1.347 118.365 119.800 -0.148 0.000 2.124 52 Q HA -0.207 4.130 4.340 -0.004 0.000 0.202 52 Q C 1.339 177.107 176.000 -0.386 0.000 0.977 52 Q CA 1.606 57.222 55.803 -0.312 0.000 0.850 52 Q CB -0.099 28.350 28.738 -0.482 0.000 0.901 52 Q HN 0.827 nan 8.270 nan 0.000 0.429 53 H N -2.053 117.021 119.070 0.008 0.000 2.705 53 H HA 0.218 4.771 4.556 -0.004 0.000 0.269 53 H C 0.751 176.083 175.328 0.006 0.000 0.998 53 H CA 0.697 56.749 56.048 0.008 0.000 1.193 53 H CB 1.040 30.808 29.762 0.011 0.000 1.485 53 H HN 0.428 nan 8.280 nan 0.000 0.521 54 G N 1.933 110.775 108.800 0.071 0.000 2.272 54 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.280 54 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.280 54 G C 0.248 175.180 174.900 0.054 0.000 1.067 54 G CA 0.556 45.684 45.100 0.046 0.000 0.902 54 G HN 0.439 nan 8.290 nan 0.000 0.500 55 V N -3.689 116.265 119.914 0.067 0.000 2.962 55 V HA 0.798 4.915 4.120 -0.004 0.000 0.313 55 V C 0.339 176.459 176.094 0.043 0.000 1.099 55 V CA -1.662 60.670 62.300 0.053 0.000 0.971 55 V CB 1.989 33.849 31.823 0.062 0.000 1.028 55 V HN 0.433 nan 8.190 nan 0.000 0.430 56 K N 2.275 122.693 120.400 0.030 0.000 2.363 56 K HA 0.490 4.808 4.320 -0.004 0.000 0.289 56 K C -1.050 175.571 176.600 0.035 0.000 1.063 56 K CA -0.219 56.084 56.287 0.028 0.000 0.967 56 K CB 0.747 33.257 32.500 0.018 0.000 0.987 56 K HN 0.707 nan 8.250 nan 0.000 0.473 57 V N 7.320 127.261 119.914 0.045 0.000 2.313 57 V HA 0.261 4.379 4.120 -0.004 0.000 0.278 57 V C 0.057 176.191 176.094 0.066 0.000 1.017 57 V CA -0.787 61.546 62.300 0.056 0.000 0.823 57 V CB 0.810 32.672 31.823 0.066 0.000 1.010 57 V HN 0.716 nan 8.190 nan 0.000 0.443 58 L N 4.185 125.447 121.223 0.066 0.000 2.416 58 L HA 0.583 4.920 4.340 -0.004 0.000 0.262 58 L C -0.633 176.325 176.870 0.145 0.000 1.093 58 L CA -0.679 54.211 54.840 0.083 0.000 0.801 58 L CB 1.145 43.230 42.059 0.043 0.000 1.191 58 L HN 0.615 nan 8.230 nan 0.000 0.459 59 Y N 0.652 120.962 120.300 0.016 0.000 2.499 59 Y HA 0.497 5.044 4.550 -0.004 0.000 0.347 59 Y C -1.247 174.666 175.900 0.023 0.000 0.987 59 Y CA -0.989 57.124 58.100 0.021 0.000 1.044 59 Y CB 1.855 40.331 38.460 0.026 0.000 1.245 59 Y HN 0.472 nan 8.280 nan 0.000 0.461 60 D N 2.657 122.458 120.400 -0.999 0.000 2.613 60 D HA 0.242 4.879 4.640 -0.004 0.000 0.230 60 D C 0.041 175.799 176.300 -0.903 0.000 1.365 60 D CA -0.131 53.408 54.000 -0.767 0.000 0.976 60 D CB 1.444 42.059 40.800 -0.309 0.000 1.415 60 D HN 0.888 nan 8.370 nan 0.000 0.589 61 G N 1.959 110.325 108.800 -0.723 0.000 3.026 61 G HA2 0.327 4.284 3.960 -0.004 0.000 0.208 61 G HA3 0.327 4.284 3.960 -0.004 0.000 0.208 61 G C 0.793 175.721 174.900 0.047 0.000 1.169 61 G CA 0.333 45.325 45.100 -0.180 0.000 0.788 61 G HN 0.688 nan 8.290 nan 0.000 0.533 62 A N 0.833 123.625 122.820 -0.047 0.000 2.600 62 A HA 0.124 4.441 4.320 -0.004 0.000 0.244 62 A C 0.305 177.956 177.584 0.111 0.000 1.016 62 A CA 0.248 52.296 52.037 0.017 0.000 0.778 62 A CB 0.178 19.155 19.000 -0.039 0.000 0.920 62 A HN 0.244 nan 8.150 nan 0.000 0.513 63 D N 2.561 123.069 120.400 0.180 0.000 2.336 63 D HA 0.264 4.901 4.640 -0.004 0.000 0.249 63 D C 0.753 177.115 176.300 0.104 0.000 1.213 63 D CA -0.117 54.050 54.000 0.278 0.000 0.870 63 D CB 0.510 41.484 40.800 0.289 0.000 1.076 63 D HN 0.457 nan 8.370 nan 0.000 0.483 64 L N 2.899 124.144 121.223 0.037 0.000 2.591 64 L HA -0.043 4.294 4.340 -0.004 0.000 0.228 64 L C 2.165 179.043 176.870 0.014 0.000 1.133 64 L CA 0.133 54.969 54.840 -0.007 0.000 0.880 64 L CB -0.256 41.773 42.059 -0.050 0.000 1.033 64 L HN 0.364 nan 8.230 nan 0.000 0.450 65 S N -1.077 114.652 115.700 0.048 0.000 2.537 65 S HA -0.038 4.429 4.470 -0.004 0.000 0.240 65 S C 0.779 175.395 174.600 0.027 0.000 0.981 65 S CA 0.495 58.725 58.200 0.050 0.000 0.948 65 S CB -0.177 63.069 63.200 0.078 0.000 0.759 65 S HN 0.195 nan 8.310 nan 0.000 0.531 66 K N 1.097 121.495 120.400 -0.002 0.000 2.394 66 K HA 0.414 4.731 4.320 -0.004 0.000 0.260 66 K C 1.271 177.774 176.600 -0.161 0.000 0.967 66 K CA -0.034 56.220 56.287 -0.055 0.000 0.855 66 K CB 1.322 33.801 32.500 -0.036 0.000 1.101 66 K HN 0.147 nan 8.250 nan 0.000 0.433 67 G N 2.703 111.303 108.800 -0.335 0.000 2.529 67 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.219 67 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.219 67 G C 1.131 175.720 174.900 -0.519 0.000 1.177 67 G CA 0.903 45.465 45.100 -0.896 0.000 0.773 67 G HN 0.681 nan 8.290 nan 0.000 0.573 68 E N 0.258 120.281 120.200 -0.295 0.000 2.204 68 E HA 0.080 4.427 4.350 -0.004 0.000 0.194 68 E C 2.890 179.420 176.600 -0.117 0.000 0.989 68 E CA 0.509 56.806 56.400 -0.170 0.000 0.824 68 E CB -0.123 29.512 29.700 -0.108 0.000 0.756 68 E HN 0.435 nan 8.360 nan 0.000 0.477 69 A N 0.635 123.393 122.820 -0.103 0.000 1.933 69 A HA -0.134 4.183 4.320 -0.004 0.000 0.218 69 A C 2.401 179.946 177.584 -0.065 0.000 1.175 69 A CA 1.024 53.023 52.037 -0.064 0.000 0.628 69 A CB -0.431 18.548 19.000 -0.036 0.000 0.814 69 A HN 0.116 nan 8.150 nan 0.000 0.444 70 V N -0.207 119.655 119.914 -0.086 0.000 2.358 70 V HA -0.225 3.893 4.120 -0.004 0.000 0.246 70 V C 2.545 178.606 176.094 -0.055 0.000 1.047 70 V CA 2.133 64.397 62.300 -0.060 0.000 1.035 70 V CB -0.803 31.000 31.823 -0.035 0.000 0.658 70 V HN 0.509 nan 8.190 nan 0.000 0.452 71 R N 0.213 120.665 120.500 -0.080 0.000 2.148 71 R HA -0.058 4.280 4.340 -0.004 0.000 0.227 71 R C 2.378 178.656 176.300 -0.036 0.000 1.103 71 R CA 1.192 57.256 56.100 -0.060 0.000 0.983 71 R CB -0.601 29.650 30.300 -0.080 0.000 0.874 71 R HN 0.606 nan 8.270 nan 0.000 0.451 72 G N 1.162 109.936 108.800 -0.044 0.000 2.394 72 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.214 72 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.214 72 G C 1.307 176.191 174.900 -0.028 0.000 1.176 72 G CA 0.277 45.358 45.100 -0.031 0.000 0.786 72 G HN 0.212 nan 8.290 nan 0.000 0.533 73 L N 0.978 122.178 121.223 -0.038 0.000 2.051 73 L HA -0.122 4.215 4.340 -0.004 0.000 0.214 73 L C 2.768 179.622 176.870 -0.027 0.000 1.076 73 L CA 1.817 56.631 54.840 -0.044 0.000 0.758 73 L CB -0.578 41.449 42.059 -0.053 0.000 0.890 73 L HN 0.090 nan 8.230 nan 0.000 0.433 74 V N -0.336 119.573 119.914 -0.009 0.000 2.283 74 V HA -0.217 3.900 4.120 -0.004 0.000 0.243 74 V C 2.287 178.402 176.094 0.034 0.000 1.039 74 V CA 1.909 64.219 62.300 0.017 0.000 1.016 74 V CB -0.785 31.062 31.823 0.039 0.000 0.650 74 V HN 0.445 nan 8.190 nan 0.000 0.449 75 D N 0.243 120.675 120.400 0.052 0.000 2.144 75 D HA -0.135 4.502 4.640 -0.004 0.000 0.199 75 D C 1.969 178.276 176.300 0.013 0.000 0.984 75 D CA 1.022 55.068 54.000 0.077 0.000 0.834 75 D CB -0.299 40.545 40.800 0.074 0.000 0.955 75 D HN 0.375 nan 8.370 nan 0.000 0.465 76 N N 0.386 119.083 118.700 -0.006 0.000 2.409 76 N HA -0.020 4.717 4.740 -0.004 0.000 0.179 76 N C 1.647 177.139 175.510 -0.031 0.000 1.032 76 N CA 0.508 53.546 53.050 -0.020 0.000 0.898 76 N CB 0.194 38.665 38.487 -0.026 0.000 0.971 76 N HN 0.083 nan 8.380 nan 0.000 0.441 77 A N 0.517 123.316 122.820 -0.035 0.000 1.929 77 A HA -0.027 4.291 4.320 -0.004 0.000 0.216 77 A C 2.426 179.971 177.584 -0.064 0.000 1.176 77 A CA 0.910 52.923 52.037 -0.041 0.000 0.628 77 A CB -0.486 18.495 19.000 -0.032 0.000 0.816 77 A HN 0.074 nan 8.150 nan 0.000 0.444 78 V N -0.323 119.529 119.914 -0.103 0.000 2.379 78 V HA -0.192 3.925 4.120 -0.004 0.000 0.245 78 V C 2.603 178.624 176.094 -0.122 0.000 1.044 78 V CA 2.169 64.357 62.300 -0.188 0.000 1.036 78 V CB -0.725 30.836 31.823 -0.437 0.000 0.664 78 V HN 0.601 nan 8.190 nan 0.000 0.453 79 R N -0.519 119.936 120.500 -0.074 0.000 2.073 79 R HA -0.150 4.187 4.340 -0.004 0.000 0.234 79 R C 2.477 178.756 176.300 -0.035 0.000 1.134 79 R CA 1.444 57.519 56.100 -0.042 0.000 0.952 79 R CB -0.098 30.189 30.300 -0.021 0.000 0.850 79 R HN 0.446 nan 8.270 nan 0.000 0.433 80 Q N -0.668 119.112 119.800 -0.033 0.000 2.096 80 Q HA -0.017 4.320 4.340 -0.004 0.000 0.197 80 Q C 1.755 177.741 176.000 -0.023 0.000 0.964 80 Q CA 1.184 56.974 55.803 -0.022 0.000 0.838 80 Q CB 0.252 28.980 28.738 -0.017 0.000 0.906 80 Q HN 0.410 nan 8.270 nan 0.000 0.444 81 M N -1.507 118.073 119.600 -0.033 0.000 2.371 81 M HA 0.197 4.674 4.480 -0.004 0.000 0.246 81 M C 0.835 177.111 176.300 -0.039 0.000 1.103 81 M CA 0.717 55.999 55.300 -0.029 0.000 1.010 81 M CB 1.039 33.625 32.600 -0.024 0.000 1.457 81 M HN 0.365 nan 8.290 nan 0.000 0.486 82 G N 2.738 111.506 108.800 -0.053 0.000 2.299 82 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.237 82 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.237 82 G C 0.353 175.205 174.900 -0.079 0.000 1.027 82 G CA 0.478 45.544 45.100 -0.056 0.000 0.619 82 G HN 0.536 nan 8.290 nan 0.000 0.513 83 R N -1.019 119.430 120.500 -0.085 0.000 2.712 83 R HA 0.766 5.103 4.340 -0.004 0.000 0.272 83 R C -1.718 174.536 176.300 -0.077 0.000 1.032 83 R CA -0.928 55.116 56.100 -0.093 0.000 0.874 83 R CB 1.059 31.332 30.300 -0.045 0.000 1.256 83 R HN 0.616 nan 8.270 nan 0.000 0.468 84 I N 1.453 121.989 120.570 -0.057 0.000 2.447 84 I HA 0.310 4.478 4.170 -0.004 0.000 0.287 84 I C -0.651 175.508 176.117 0.071 0.000 1.023 84 I CA -0.589 60.711 61.300 -0.000 0.000 1.083 84 I CB 1.982 39.982 38.000 -0.000 0.000 1.245 84 I HN 0.772 nan 8.210 nan 0.000 0.434 85 D N 6.867 127.324 120.400 0.096 0.000 2.514 85 D HA 0.297 4.934 4.640 -0.004 0.000 0.249 85 D C -0.049 176.358 176.300 0.179 0.000 1.036 85 D CA 0.785 54.912 54.000 0.212 0.000 0.911 85 D CB 1.327 42.252 40.800 0.208 0.000 1.145 85 D HN 0.325 nan 8.370 nan 0.000 0.495 86 I N 1.836 122.466 120.570 0.100 0.000 2.478 86 I HA 0.213 4.381 4.170 -0.004 0.000 0.287 86 I C -1.287 174.849 176.117 0.031 0.000 1.042 86 I CA -0.818 60.516 61.300 0.057 0.000 1.067 86 I CB 2.784 40.820 38.000 0.060 0.000 1.233 86 I HN -0.199 nan 8.210 nan 0.000 0.431 87 L N 8.463 129.696 121.223 0.016 0.000 2.298 87 L HA 0.581 4.919 4.340 -0.004 0.000 0.284 87 L C -0.878 175.997 176.870 0.008 0.000 1.013 87 L CA -0.372 54.476 54.840 0.014 0.000 0.824 87 L CB 1.517 43.587 42.059 0.018 0.000 1.221 87 L HN 0.334 nan 8.230 nan 0.000 0.418 88 V N 5.156 125.074 119.914 0.007 0.000 2.333 88 V HA 0.356 4.473 4.120 -0.004 0.000 0.274 88 V C -0.029 176.065 176.094 0.000 0.000 1.028 88 V CA -0.507 61.796 62.300 0.004 0.000 0.851 88 V CB 0.871 32.697 31.823 0.005 0.000 1.000 88 V HN 0.782 nan 8.190 nan 0.000 0.456 89 N N 3.961 122.662 118.700 0.001 0.000 2.521 89 N HA 0.203 4.940 4.740 -0.004 0.000 0.236 89 N C 0.757 176.258 175.510 -0.013 0.000 1.067 89 N CA -0.254 52.792 53.050 -0.007 0.000 0.939 89 N CB 0.436 38.924 38.487 0.001 0.000 1.201 89 N HN 0.760 nan 8.380 nan 0.000 0.511 90 N N 1.879 120.569 118.700 -0.017 0.000 2.360 90 N HA 0.108 4.845 4.740 -0.004 0.000 0.211 90 N C -0.103 175.398 175.510 -0.015 0.000 1.147 90 N CA -0.241 52.802 53.050 -0.011 0.000 0.866 90 N CB 0.452 38.939 38.487 -0.001 0.000 1.206 90 N HN 0.413 nan 8.380 nan 0.000 0.478 91 A N 0.113 122.913 122.820 -0.034 0.000 2.546 91 A HA 0.531 4.849 4.320 -0.004 0.000 0.243 91 A C 0.546 178.113 177.584 -0.027 0.000 1.063 91 A CA 0.707 52.714 52.037 -0.050 0.000 0.757 91 A CB -0.547 18.392 19.000 -0.102 0.000 0.991 91 A HN 0.463 nan 8.150 nan 0.000 0.503 92 G N 0.781 109.585 108.800 0.006 0.000 2.673 92 G HA2 0.607 4.564 3.960 -0.004 0.000 0.292 92 G HA3 0.607 4.564 3.960 -0.004 0.000 0.292 92 G C -0.854 174.113 174.900 0.112 0.000 1.450 92 G CA -0.130 45.002 45.100 0.053 0.000 0.837 92 G HN 1.476 nan 8.290 nan 0.000 0.505 93 I N -2.304 118.362 120.570 0.160 0.000 3.042 93 I HA 0.937 5.104 4.170 -0.004 0.000 0.310 93 I C -0.944 175.339 176.117 0.277 0.000 1.117 93 I CA -1.318 60.090 61.300 0.181 0.000 1.003 93 I CB 2.563 40.645 38.000 0.137 0.000 1.228 93 I HN 0.549 nan 8.210 nan 0.000 0.443 94 Q N 1.740 121.665 119.800 0.209 0.000 2.423 94 Q HA 0.590 4.928 4.340 -0.004 0.000 0.278 94 Q C -1.807 174.322 176.000 0.215 0.000 1.097 94 Q CA -0.492 55.415 55.803 0.172 0.000 0.809 94 Q CB 1.832 30.548 28.738 -0.037 0.000 1.391 94 Q HN 0.851 nan 8.270 nan 0.000 0.428 95 H N -0.173 118.978 119.070 0.135 0.000 3.099 95 H HA 0.546 5.099 4.556 -0.004 0.000 0.342 95 H C -1.671 173.726 175.328 0.115 0.000 1.054 95 H CA -0.174 55.912 56.048 0.063 0.000 1.328 95 H CB 1.299 31.044 29.762 -0.028 0.000 1.876 95 H HN 0.730 nan 8.280 nan 0.000 0.495 96 T N 2.722 117.050 114.554 -0.377 0.000 2.823 96 T HA 0.900 5.247 4.350 -0.004 0.000 0.279 96 T C -0.555 174.018 174.700 -0.211 0.000 0.998 96 T CA -0.044 61.993 62.100 -0.104 0.000 0.994 96 T CB 1.375 70.219 68.868 -0.040 0.000 0.960 96 T HN 0.976 nan 8.240 nan 0.000 0.448 97 A N 3.377 126.262 122.820 0.108 0.000 2.581 97 A HA 0.547 4.864 4.320 -0.004 0.000 0.294 97 A C -0.719 177.055 177.584 0.316 0.000 1.035 97 A CA -1.054 51.057 52.037 0.123 0.000 0.684 97 A CB 0.641 19.645 19.000 0.007 0.000 1.282 97 A HN 0.987 nan 8.150 nan 0.000 0.417 98 L N 2.331 123.674 121.223 0.200 0.000 2.499 98 L HA 0.039 4.377 4.340 -0.004 0.000 0.281 98 L C 1.684 178.706 176.870 0.253 0.000 1.234 98 L CA 0.073 55.023 54.840 0.185 0.000 0.839 98 L CB 0.189 42.314 42.059 0.111 0.000 1.104 98 L HN 0.816 nan 8.230 nan 0.000 0.500 99 I N 1.242 121.915 120.570 0.173 0.000 2.151 99 I HA -0.300 3.867 4.170 -0.004 0.000 0.243 99 I C 2.403 178.597 176.117 0.128 0.000 1.080 99 I CA 1.548 62.925 61.300 0.128 0.000 1.339 99 I CB -0.283 37.729 38.000 0.020 0.000 1.039 99 I HN 0.816 nan 8.210 nan 0.000 0.409 100 E N 0.290 120.543 120.200 0.087 0.000 2.347 100 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 100 E C 0.564 177.215 176.600 0.086 0.000 1.008 100 E CA 1.124 57.560 56.400 0.061 0.000 0.852 100 E CB -0.323 29.399 29.700 0.036 0.000 0.783 100 E HN 0.526 nan 8.360 nan 0.000 0.505 101 D N -0.024 120.453 120.400 0.128 0.000 2.369 101 D HA 0.091 4.728 4.640 -0.004 0.000 0.211 101 D C -0.539 175.856 176.300 0.158 0.000 1.077 101 D CA -0.186 53.884 54.000 0.117 0.000 0.842 101 D CB -0.272 40.582 40.800 0.090 0.000 0.947 101 D HN 0.072 nan 8.370 nan 0.000 0.509 102 F N 2.710 122.713 119.950 0.090 0.000 2.471 102 F HA 0.237 4.761 4.527 -0.004 0.000 0.365 102 F C -1.876 173.980 175.800 0.094 0.000 1.095 102 F CA -1.998 56.086 58.000 0.141 0.000 1.174 102 F CB 0.767 39.873 39.000 0.177 0.000 1.105 102 F HN -0.242 nan 8.300 nan 0.000 0.535 103 P HA 0.104 nan 4.420 nan 0.000 0.271 103 P C 0.562 177.972 177.300 0.184 0.000 1.216 103 P CA -0.042 63.084 63.100 0.044 0.000 0.771 103 P CB 0.880 32.521 31.700 -0.098 0.000 0.864 104 T N 1.480 116.124 114.554 0.150 0.000 2.759 104 T HA -0.194 4.153 4.350 -0.004 0.000 0.269 104 T C 1.513 176.345 174.700 0.221 0.000 1.042 104 T CA 1.960 64.173 62.100 0.188 0.000 1.140 104 T CB -0.405 68.517 68.868 0.091 0.000 0.864 104 T HN 0.659 nan 8.240 nan 0.000 0.455 105 E N 1.294 121.564 120.200 0.118 0.000 2.058 105 E HA -0.179 4.169 4.350 -0.004 0.000 0.194 105 E C 2.151 178.804 176.600 0.088 0.000 0.997 105 E CA 0.963 57.413 56.400 0.084 0.000 0.801 105 E CB -0.152 29.564 29.700 0.026 0.000 0.746 105 E HN 0.159 nan 8.360 nan 0.000 0.450 106 K N 0.690 121.110 120.400 0.033 0.000 2.002 106 K HA -0.148 4.169 4.320 -0.004 0.000 0.209 106 K C 1.825 178.603 176.600 0.296 0.000 1.048 106 K CA 1.371 57.656 56.287 -0.003 0.000 0.930 106 K CB -0.973 31.236 32.500 -0.485 0.000 0.714 106 K HN 0.469 nan 8.250 nan 0.000 0.438 107 W N 2.994 124.505 121.300 0.352 0.000 2.302 107 W HA -0.290 4.367 4.660 -0.005 0.000 0.320 107 W C 1.004 177.599 176.519 0.126 0.000 1.241 107 W CA 2.059 59.563 57.345 0.265 0.000 1.264 107 W CB -0.357 29.204 29.460 0.169 0.000 1.154 107 W HN 0.134 nan 8.180 nan 0.000 0.483 108 D N 0.283 120.850 120.400 0.279 0.000 2.144 108 D HA -0.125 4.512 4.640 -0.004 0.000 0.199 108 D C 2.355 178.666 176.300 0.018 0.000 0.984 108 D CA 2.163 56.244 54.000 0.136 0.000 0.834 108 D CB -0.809 40.098 40.800 0.180 0.000 0.955 108 D HN 0.210 nan 8.370 nan 0.000 0.465 109 A N 0.407 123.253 122.820 0.044 0.000 1.897 109 A HA -0.064 4.254 4.320 -0.004 0.000 0.215 109 A C 2.352 179.937 177.584 0.002 0.000 1.181 109 A CA 0.627 52.684 52.037 0.033 0.000 0.620 109 A CB -0.619 18.412 19.000 0.051 0.000 0.821 109 A HN 0.159 nan 8.150 nan 0.000 0.443 110 I N 0.047 120.613 120.570 -0.006 0.000 2.163 110 I HA -0.282 3.886 4.170 -0.004 0.000 0.243 110 I C 2.380 178.397 176.117 -0.166 0.000 1.085 110 I CA 1.173 62.450 61.300 -0.039 0.000 1.347 110 I CB -0.329 37.688 38.000 0.029 0.000 1.044 110 I HN 0.297 nan 8.210 nan 0.000 0.408 111 L N 0.378 121.417 121.223 -0.307 0.000 2.046 111 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 111 L C 2.884 179.666 176.870 -0.147 0.000 1.077 111 L CA 1.533 56.193 54.840 -0.299 0.000 0.747 111 L CB -0.924 40.903 42.059 -0.387 0.000 0.896 111 L HN 0.281 nan 8.230 nan 0.000 0.432 112 A N -0.215 122.559 122.820 -0.077 0.000 1.902 112 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 112 A C 2.171 179.751 177.584 -0.006 0.000 1.181 112 A CA 1.732 53.763 52.037 -0.010 0.000 0.623 112 A CB -0.484 18.531 19.000 0.025 0.000 0.818 112 A HN 0.319 nan 8.150 nan 0.000 0.443 113 L N -0.332 120.879 121.223 -0.021 0.000 2.121 113 L HA 0.082 4.420 4.340 -0.004 0.000 0.200 113 L C 1.688 178.527 176.870 -0.051 0.000 1.077 113 L CA 1.995 56.823 54.840 -0.019 0.000 0.766 113 L CB -0.807 41.251 42.059 -0.003 0.000 0.931 113 L HN 0.291 nan 8.230 nan 0.000 0.452 114 N N -0.878 117.777 118.700 -0.074 0.000 2.309 114 N HA -0.116 4.621 4.740 -0.004 0.000 0.182 114 N C 1.409 176.830 175.510 -0.148 0.000 1.018 114 N CA 1.475 54.456 53.050 -0.115 0.000 0.876 114 N CB -0.012 38.381 38.487 -0.157 0.000 0.972 114 N HN 0.319 nan 8.380 nan 0.000 0.434 115 L N -1.002 120.128 121.223 -0.155 0.000 2.614 115 L HA 0.300 4.638 4.340 -0.004 0.000 0.185 115 L C 1.705 178.460 176.870 -0.193 0.000 1.098 115 L CA 0.970 55.699 54.840 -0.184 0.000 0.852 115 L CB -0.729 41.210 42.059 -0.200 0.000 1.213 115 L HN -0.135 nan 8.230 nan 0.000 0.491 116 S N 0.592 116.215 115.700 -0.129 0.000 2.399 116 S HA -0.073 4.395 4.470 -0.004 0.000 0.231 116 S C 2.024 176.609 174.600 -0.025 0.000 1.022 116 S CA 1.036 59.184 58.200 -0.087 0.000 0.983 116 S CB -0.559 62.658 63.200 0.027 0.000 0.803 116 S HN 0.592 nan 8.310 nan 0.000 0.480 117 A N 1.194 124.021 122.820 0.012 0.000 1.972 117 A HA -0.044 4.273 4.320 -0.004 0.000 0.219 117 A C 2.281 179.838 177.584 -0.044 0.000 1.169 117 A CA 1.344 53.401 52.037 0.033 0.000 0.635 117 A CB -0.775 18.225 19.000 0.000 0.000 0.810 117 A HN 0.361 nan 8.150 nan 0.000 0.446 118 V N -0.964 118.879 119.914 -0.119 0.000 2.358 118 V HA -0.224 3.893 4.120 -0.004 0.000 0.246 118 V C 2.263 178.227 176.094 -0.217 0.000 1.047 118 V CA 2.034 64.251 62.300 -0.139 0.000 1.035 118 V CB -1.013 30.715 31.823 -0.158 0.000 0.658 118 V HN 0.678 nan 8.190 nan 0.000 0.452 119 F N 1.448 120.994 119.950 -0.673 0.000 2.069 119 F HA -0.208 4.316 4.527 -0.004 0.000 0.298 119 F C 2.327 177.974 175.800 -0.256 0.000 1.113 119 F CA 2.201 59.770 58.000 -0.718 0.000 1.214 119 F CB -0.887 37.610 39.000 -0.838 0.000 0.978 119 F HN 0.282 nan 8.300 nan 0.000 0.474 120 H N -0.647 118.137 119.070 -0.476 0.000 2.353 120 H HA 0.011 4.564 4.556 -0.004 0.000 0.300 120 H C 2.550 177.701 175.328 -0.296 0.000 1.090 120 H CA 1.157 56.885 56.048 -0.534 0.000 1.327 120 H CB -0.864 28.726 29.762 -0.287 0.000 1.383 120 H HN 0.438 nan 8.280 nan 0.000 0.508 121 G N -0.194 108.576 108.800 -0.050 0.000 2.459 121 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.217 121 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.217 121 G C 1.734 176.627 174.900 -0.011 0.000 1.183 121 G CA 1.590 46.676 45.100 -0.023 0.000 0.776 121 G HN 0.346 nan 8.290 nan 0.000 0.552 122 T N 1.759 116.331 114.554 0.028 0.000 2.720 122 T HA -0.028 4.319 4.350 -0.004 0.000 0.268 122 T C 2.805 177.522 174.700 0.028 0.000 1.037 122 T CA 1.690 63.844 62.100 0.090 0.000 1.144 122 T CB -0.471 68.584 68.868 0.310 0.000 0.864 122 T HN 0.404 nan 8.240 nan 0.000 0.444 123 A N 1.452 124.234 122.820 -0.063 0.000 1.908 123 A HA 0.066 4.383 4.320 -0.004 0.000 0.218 123 A C 2.632 180.163 177.584 -0.090 0.000 1.181 123 A CA 1.987 53.959 52.037 -0.107 0.000 0.627 123 A CB -1.087 17.706 19.000 -0.344 0.000 0.818 123 A HN 0.531 nan 8.150 nan 0.000 0.445 124 A N -0.456 122.312 122.820 -0.087 0.000 1.898 124 A HA 0.244 4.562 4.320 -0.004 0.000 0.216 124 A C 2.474 180.036 177.584 -0.035 0.000 1.181 124 A CA 1.904 53.904 52.037 -0.061 0.000 0.620 124 A CB -0.881 18.102 19.000 -0.028 0.000 0.819 124 A HN 1.023 nan 8.150 nan 0.000 0.442 125 A N -0.371 122.458 122.820 0.015 0.000 1.929 125 A HA 0.093 4.411 4.320 -0.004 0.000 0.216 125 A C 2.128 179.732 177.584 0.033 0.000 1.176 125 A CA 1.137 53.219 52.037 0.076 0.000 0.628 125 A CB -0.537 18.499 19.000 0.060 0.000 0.816 125 A HN 0.443 nan 8.150 nan 0.000 0.444 126 L N -0.364 120.850 121.223 -0.015 0.000 1.990 126 L HA -0.169 4.168 4.340 -0.004 0.000 0.213 126 L C -0.401 176.437 176.870 -0.053 0.000 1.072 126 L CA 1.877 56.700 54.840 -0.028 0.000 0.755 126 L CB -1.489 40.553 42.059 -0.028 0.000 0.889 126 L HN 0.245 nan 8.230 nan 0.000 0.432 127 P HA -0.171 nan 4.420 nan 0.000 0.216 127 P C 1.123 178.358 177.300 -0.109 0.000 1.153 127 P CA 1.606 64.613 63.100 -0.154 0.000 0.858 127 P CB -0.060 31.481 31.700 -0.266 0.000 0.789 128 H N -1.689 117.383 119.070 0.002 0.000 2.276 128 H HA -0.025 4.529 4.556 -0.004 0.000 0.301 128 H C 2.111 177.450 175.328 0.018 0.000 1.073 128 H CA 1.317 57.371 56.048 0.010 0.000 1.311 128 H CB -0.623 29.145 29.762 0.011 0.000 1.379 128 H HN -0.008 nan 8.280 nan 0.000 0.494 129 M N 0.744 120.433 119.600 0.150 0.000 2.108 129 M HA -0.242 4.235 4.480 -0.004 0.000 0.257 129 M C 2.108 178.439 176.300 0.052 0.000 1.071 129 M CA 1.717 57.067 55.300 0.084 0.000 1.093 129 M CB -0.217 32.400 32.600 0.028 0.000 1.345 129 M HN 0.213 nan 8.290 nan 0.000 0.403 130 K N 0.650 121.065 120.400 0.025 0.000 2.057 130 K HA -0.187 4.131 4.320 -0.004 0.000 0.207 130 K C 1.947 178.563 176.600 0.027 0.000 1.049 130 K CA 1.772 58.065 56.287 0.010 0.000 0.931 130 K CB -0.172 32.322 32.500 -0.010 0.000 0.714 130 K HN 0.331 nan 8.250 nan 0.000 0.440 131 K N 1.092 121.516 120.400 0.039 0.000 2.097 131 K HA -0.156 4.162 4.320 -0.004 0.000 0.205 131 K C 1.889 178.522 176.600 0.055 0.000 1.050 131 K CA 1.426 57.739 56.287 0.044 0.000 0.938 131 K CB -0.346 32.185 32.500 0.052 0.000 0.718 131 K HN 0.104 nan 8.250 nan 0.000 0.442 132 Q N 0.147 119.993 119.800 0.077 0.000 2.170 132 Q HA 0.004 4.341 4.340 -0.004 0.000 0.203 132 Q C 0.971 177.029 176.000 0.097 0.000 0.976 132 Q CA 1.090 56.947 55.803 0.089 0.000 0.858 132 Q CB -0.240 28.573 28.738 0.124 0.000 0.907 132 Q HN 0.703 nan 8.270 nan 0.000 0.433 133 G N 0.511 109.363 108.800 0.086 0.000 2.160 133 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.251 133 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.251 133 G C -0.366 174.628 174.900 0.157 0.000 1.008 133 G CA 0.483 45.634 45.100 0.084 0.000 0.724 133 G HN 0.335 nan 8.290 nan 0.000 0.514 134 F N -0.449 119.497 119.950 -0.006 0.000 2.615 134 F HA 0.616 5.141 4.527 -0.004 0.000 0.312 134 F C 0.033 175.827 175.800 -0.009 0.000 1.119 134 F CA 0.379 58.372 58.000 -0.012 0.000 0.979 134 F CB 1.720 40.712 39.000 -0.015 0.000 1.266 134 F HN 0.657 nan 8.300 nan 0.000 0.444 135 G N 4.363 112.695 108.800 -0.781 0.000 2.579 135 G HA2 0.558 4.516 3.960 -0.004 0.000 0.292 135 G HA3 0.558 4.516 3.960 -0.004 0.000 0.292 135 G C -2.385 172.158 174.900 -0.596 0.000 1.484 135 G CA -1.106 43.693 45.100 -0.501 0.000 0.813 135 G HN 0.527 nan 8.290 nan 0.000 0.515 136 R N 0.559 120.875 120.500 -0.306 0.000 2.483 136 R HA 0.451 4.788 4.340 -0.004 0.000 0.303 136 R C -1.027 175.214 176.300 -0.098 0.000 0.987 136 R CA -0.669 55.306 56.100 -0.208 0.000 0.881 136 R CB 1.751 31.968 30.300 -0.139 0.000 1.177 136 R HN 0.482 nan 8.270 nan 0.000 0.451 137 I N 4.560 125.076 120.570 -0.089 0.000 2.339 137 I HA 0.419 4.586 4.170 -0.004 0.000 0.290 137 I C 0.122 176.218 176.117 -0.035 0.000 0.994 137 I CA -0.395 60.881 61.300 -0.041 0.000 1.191 137 I CB 1.298 39.284 38.000 -0.023 0.000 1.343 137 I HN 0.379 nan 8.210 nan 0.000 0.458 138 I N 6.393 126.953 120.570 -0.017 0.000 2.420 138 I HA 0.300 4.467 4.170 -0.004 0.000 0.282 138 I C -0.581 175.535 176.117 -0.002 0.000 1.019 138 I CA -0.394 60.898 61.300 -0.014 0.000 1.130 138 I CB 0.903 38.896 38.000 -0.013 0.000 1.262 138 I HN 0.561 nan 8.210 nan 0.000 0.454 139 N N 6.722 125.422 118.700 0.000 0.000 2.455 139 N HA 0.384 5.122 4.740 -0.004 0.000 0.280 139 N C -0.604 174.897 175.510 -0.016 0.000 1.055 139 N CA -0.704 52.348 53.050 0.002 0.000 0.961 139 N CB 1.572 40.073 38.487 0.024 0.000 1.121 139 N HN 0.385 nan 8.380 nan 0.000 0.476 140 I N 2.732 123.290 120.570 -0.019 0.000 2.256 140 I HA 0.167 4.334 4.170 -0.004 0.000 0.294 140 I C 1.060 177.146 176.117 -0.051 0.000 1.127 140 I CA -0.034 61.251 61.300 -0.025 0.000 1.247 140 I CB -0.750 37.246 38.000 -0.007 0.000 1.460 140 I HN 0.624 nan 8.210 nan 0.000 0.511 141 A N 5.010 127.786 122.820 -0.073 0.000 3.983 141 A HA 0.626 4.944 4.320 -0.004 0.000 0.161 141 A C 0.675 178.184 177.584 -0.126 0.000 1.632 141 A CA 0.293 52.260 52.037 -0.117 0.000 1.257 141 A CB 0.248 19.172 19.000 -0.127 0.000 1.295 141 A HN 0.600 nan 8.150 nan 0.000 0.522 142 S N -5.449 110.151 115.700 -0.166 0.000 2.688 142 S HA 0.435 4.903 4.470 -0.004 0.000 0.269 142 S C 0.449 174.836 174.600 -0.355 0.000 1.060 142 S CA 0.601 58.679 58.200 -0.204 0.000 0.844 142 S CB 0.299 63.455 63.200 -0.075 0.000 1.095 142 S HN 1.814 nan 8.310 nan 0.000 0.466 143 A N 1.195 123.634 122.820 -0.634 0.000 1.948 143 A HA -0.087 4.231 4.320 -0.004 0.000 0.220 143 A C 1.362 178.548 177.584 -0.664 0.000 1.177 143 A CA 2.262 53.742 52.037 -0.929 0.000 0.636 143 A CB -1.338 16.436 19.000 -2.042 0.000 0.815 143 A HN 0.916 nan 8.150 nan 0.000 0.449 144 H N -1.202 117.642 119.070 -0.377 0.000 2.563 144 H HA 0.118 4.671 4.556 -0.005 0.000 0.272 144 H C 1.958 177.255 175.328 -0.053 0.000 1.005 144 H CA 0.114 56.115 56.048 -0.079 0.000 1.171 144 H CB 0.102 29.956 29.762 0.153 0.000 1.351 144 H HN 0.527 nan 8.280 nan 0.000 0.602 145 G N -0.538 108.162 108.800 -0.167 0.000 2.880 145 G HA2 0.025 3.983 3.960 -0.004 0.000 0.209 145 G HA3 0.025 3.983 3.960 -0.004 0.000 0.209 145 G C 1.051 175.439 174.900 -0.853 0.000 1.157 145 G CA 0.127 44.992 45.100 -0.391 0.000 0.779 145 G HN 0.302 nan 8.290 nan 0.000 0.539 146 L N -0.646 120.249 121.223 -0.547 0.000 2.806 146 L HA 0.292 4.629 4.340 -0.004 0.000 0.242 146 L C 0.674 177.491 176.870 -0.089 0.000 1.068 146 L CA 0.036 54.646 54.840 -0.383 0.000 0.923 146 L CB 0.666 42.578 42.059 -0.244 0.000 1.364 146 L HN 0.113 nan 8.230 nan 0.000 0.511 147 V N -3.240 116.700 119.914 0.043 0.000 3.119 147 V HA 0.973 5.090 4.120 -0.004 0.000 0.311 147 V C -0.740 175.594 176.094 0.399 0.000 1.259 147 V CA -0.594 61.838 62.300 0.220 0.000 1.067 147 V CB 1.577 33.512 31.823 0.187 0.000 1.123 147 V HN -0.039 nan 8.190 nan 0.000 0.463 148 A N 0.014 123.057 122.820 0.371 0.000 2.430 148 A HA 0.963 5.280 4.320 -0.004 0.000 0.300 148 A C -0.372 177.437 177.584 0.376 0.000 1.124 148 A CA -0.571 51.675 52.037 0.348 0.000 0.766 148 A CB 1.805 20.895 19.000 0.150 0.000 1.328 148 A HN 1.131 nan 8.150 nan 0.000 0.424 149 S N -0.403 115.419 115.700 0.203 0.000 2.548 149 S HA 0.704 5.172 4.470 -0.004 0.000 0.286 149 S C 0.104 174.758 174.600 0.091 0.000 1.098 149 S CA -0.037 58.283 58.200 0.201 0.000 0.930 149 S CB 1.723 65.095 63.200 0.287 0.000 1.070 149 S HN 1.616 nan 8.310 nan 0.000 0.480 150 A N 2.247 125.128 122.820 0.101 0.000 2.561 150 A HA 0.362 4.680 4.320 -0.004 0.000 0.234 150 A C 0.758 178.396 177.584 0.090 0.000 1.055 150 A CA 0.155 52.242 52.037 0.083 0.000 0.756 150 A CB -0.453 18.593 19.000 0.078 0.000 0.986 150 A HN 0.999 nan 8.150 nan 0.000 0.505 151 N N -0.403 118.359 118.700 0.103 0.000 2.948 151 N HA -0.145 4.593 4.740 -0.004 0.000 0.239 151 N C -0.122 175.508 175.510 0.201 0.000 0.954 151 N CA 1.955 55.097 53.050 0.153 0.000 0.941 151 N CB -1.149 37.411 38.487 0.122 0.000 1.101 151 N HN 0.807 nan 8.380 nan 0.000 0.579 152 K N 0.360 120.830 120.400 0.117 0.000 3.010 152 K HA 0.251 4.568 4.320 -0.004 0.000 0.211 152 K C 1.219 177.845 176.600 0.043 0.000 1.146 152 K CA 0.429 56.784 56.287 0.113 0.000 1.070 152 K CB 0.445 32.928 32.500 -0.029 0.000 0.908 152 K HN 0.305 nan 8.250 nan 0.000 0.463 153 S N 0.060 115.733 115.700 -0.044 0.000 2.365 153 S HA -0.271 4.196 4.470 -0.004 0.000 0.225 153 S C 2.178 176.725 174.600 -0.089 0.000 1.039 153 S CA 1.371 59.523 58.200 -0.080 0.000 1.033 153 S CB -0.216 62.927 63.200 -0.096 0.000 0.887 153 S HN 0.366 nan 8.310 nan 0.000 0.447 154 A N 0.320 122.948 122.820 -0.320 0.000 1.929 154 A HA 0.067 4.385 4.320 -0.004 0.000 0.216 154 A C 2.058 179.487 177.584 -0.258 0.000 1.176 154 A CA 1.273 53.016 52.037 -0.491 0.000 0.628 154 A CB -1.133 17.599 19.000 -0.446 0.000 0.816 154 A HN 0.633 nan 8.150 nan 0.000 0.444 155 Y N 0.534 120.752 120.300 -0.136 0.000 2.114 155 Y HA -0.196 4.352 4.550 -0.004 0.000 0.284 155 Y C 2.415 178.280 175.900 -0.058 0.000 1.143 155 Y CA 2.142 60.206 58.100 -0.060 0.000 1.135 155 Y CB -0.212 38.261 38.460 0.021 0.000 0.980 155 Y HN 0.076 nan 8.280 nan 0.000 0.499 156 V N 0.329 120.291 119.914 0.079 0.000 2.343 156 V HA -0.356 3.761 4.120 -0.004 0.000 0.247 156 V C 2.607 178.698 176.094 -0.005 0.000 1.051 156 V CA 1.818 64.156 62.300 0.063 0.000 1.036 156 V CB -1.574 30.261 31.823 0.020 0.000 0.654 156 V HN 0.576 nan 8.190 nan 0.000 0.451 157 A N -0.006 122.752 122.820 -0.103 0.000 1.877 157 A HA -0.106 4.211 4.320 -0.004 0.000 0.216 157 A C 2.426 179.931 177.584 -0.132 0.000 1.186 157 A CA 2.128 54.093 52.037 -0.119 0.000 0.620 157 A CB -0.814 18.132 19.000 -0.090 0.000 0.822 157 A HN 0.571 nan 8.150 nan 0.000 0.443 158 A N -0.626 122.053 122.820 -0.236 0.000 1.898 158 A HA -0.110 4.207 4.320 -0.004 0.000 0.216 158 A C 2.087 179.563 177.584 -0.180 0.000 1.181 158 A CA 1.762 53.656 52.037 -0.238 0.000 0.620 158 A CB -0.299 18.521 19.000 -0.300 0.000 0.819 158 A HN 0.325 nan 8.150 nan 0.000 0.442 159 K N -0.576 119.700 120.400 -0.206 0.000 2.103 159 K HA -0.097 4.221 4.320 -0.004 0.000 0.204 159 K C 1.799 178.356 176.600 -0.071 0.000 1.052 159 K CA 1.619 57.790 56.287 -0.194 0.000 0.945 159 K CB -0.684 31.646 32.500 -0.283 0.000 0.722 159 K HN 0.671 nan 8.250 nan 0.000 0.443 160 H N -0.144 118.858 119.070 -0.113 0.000 2.352 160 H HA -0.067 4.486 4.556 -0.005 0.000 0.299 160 H C 2.052 177.348 175.328 -0.054 0.000 1.097 160 H CA 1.792 57.801 56.048 -0.066 0.000 1.311 160 H CB -0.534 29.204 29.762 -0.040 0.000 1.377 160 H HN 0.372 nan 8.280 nan 0.000 0.504 161 G N -0.212 108.622 108.800 0.056 0.000 2.422 161 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.218 161 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.218 161 G C 1.842 176.760 174.900 0.031 0.000 1.146 161 G CA 1.134 46.245 45.100 0.018 0.000 0.769 161 G HN 0.310 nan 8.290 nan 0.000 0.547 162 V N 0.533 120.440 119.914 -0.013 0.000 2.295 162 V HA -0.179 3.938 4.120 -0.004 0.000 0.246 162 V C 3.035 179.162 176.094 0.054 0.000 1.049 162 V CA 1.521 63.834 62.300 0.021 0.000 1.024 162 V CB -0.405 31.389 31.823 -0.049 0.000 0.648 162 V HN 0.257 nan 8.190 nan 0.000 0.447 163 V N 0.968 120.872 119.914 -0.017 0.000 2.287 163 V HA -0.230 3.887 4.120 -0.004 0.000 0.248 163 V C 2.654 178.745 176.094 -0.006 0.000 1.053 163 V CA 2.342 64.617 62.300 -0.041 0.000 1.027 163 V CB -1.527 30.227 31.823 -0.115 0.000 0.646 163 V HN 0.612 nan 8.190 nan 0.000 0.447 164 G N -1.055 107.758 108.800 0.021 0.000 2.446 164 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.217 164 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.217 164 G C 1.576 176.504 174.900 0.046 0.000 1.168 164 G CA 1.048 46.166 45.100 0.030 0.000 0.771 164 G HN 0.482 nan 8.290 nan 0.000 0.551 165 F N 2.105 122.026 119.950 -0.048 0.000 2.171 165 F HA -0.061 4.464 4.527 -0.003 0.000 0.300 165 F C 2.859 178.639 175.800 -0.035 0.000 1.090 165 F CA 1.978 59.953 58.000 -0.042 0.000 1.293 165 F CB -0.446 38.532 39.000 -0.037 0.000 1.013 165 F HN 0.107 nan 8.300 nan 0.000 0.486 166 T N 0.777 115.339 114.554 0.013 0.000 2.684 166 T HA -0.241 4.106 4.350 -0.004 0.000 0.267 166 T C 1.879 176.494 174.700 -0.143 0.000 1.036 166 T CA 2.030 64.090 62.100 -0.067 0.000 1.148 166 T CB -0.282 68.578 68.868 -0.012 0.000 0.863 166 T HN 0.274 nan 8.240 nan 0.000 0.436 167 K N 0.598 120.932 120.400 -0.110 0.000 2.063 167 K HA -0.071 4.247 4.320 -0.004 0.000 0.208 167 K C 2.325 178.834 176.600 -0.153 0.000 1.048 167 K CA 1.130 57.351 56.287 -0.111 0.000 0.928 167 K CB -0.550 31.905 32.500 -0.075 0.000 0.713 167 K HN 0.165 nan 8.250 nan 0.000 0.442 168 V N 1.511 121.299 119.914 -0.211 0.000 2.343 168 V HA -0.240 3.877 4.120 -0.004 0.000 0.247 168 V C 2.162 178.083 176.094 -0.289 0.000 1.051 168 V CA 2.154 64.310 62.300 -0.240 0.000 1.036 168 V CB -0.780 30.874 31.823 -0.282 0.000 0.654 168 V HN 0.409 nan 8.190 nan 0.000 0.451 169 T N 0.732 115.033 114.554 -0.422 0.000 2.665 169 T HA -0.248 4.100 4.350 -0.004 0.000 0.268 169 T C 2.088 176.669 174.700 -0.199 0.000 1.035 169 T CA 1.848 63.742 62.100 -0.345 0.000 1.151 169 T CB -0.522 68.129 68.868 -0.361 0.000 0.862 169 T HN 0.587 nan 8.240 nan 0.000 0.438 170 A N 1.209 123.927 122.820 -0.169 0.000 1.883 170 A HA -0.009 4.308 4.320 -0.004 0.000 0.217 170 A C 2.350 179.869 177.584 -0.109 0.000 1.186 170 A CA 1.327 53.290 52.037 -0.124 0.000 0.624 170 A CB -0.898 18.039 19.000 -0.105 0.000 0.822 170 A HN 0.486 nan 8.150 nan 0.000 0.444 171 L N -0.890 120.267 121.223 -0.110 0.000 2.093 171 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 171 L C 2.495 179.315 176.870 -0.082 0.000 1.085 171 L CA 1.497 56.285 54.840 -0.087 0.000 0.755 171 L CB -0.518 41.492 42.059 -0.082 0.000 0.904 171 L HN 0.461 nan 8.230 nan 0.000 0.435 172 E N -0.635 119.506 120.200 -0.098 0.000 2.274 172 E HA -0.133 4.214 4.350 -0.004 0.000 0.194 172 E C 1.667 178.223 176.600 -0.072 0.000 0.996 172 E CA 1.496 57.847 56.400 -0.082 0.000 0.840 172 E CB 0.107 29.752 29.700 -0.092 0.000 0.772 172 E HN 0.547 nan 8.360 nan 0.000 0.491 173 T N -2.150 112.354 114.554 -0.083 0.000 3.054 173 T HA 0.398 4.745 4.350 -0.004 0.000 0.255 173 T C 0.636 175.292 174.700 -0.073 0.000 1.035 173 T CA -0.180 61.874 62.100 -0.078 0.000 0.941 173 T CB 0.458 69.270 68.868 -0.093 0.000 1.026 173 T HN 0.049 nan 8.240 nan 0.000 0.533 174 A N 0.875 123.654 122.820 -0.068 0.000 2.522 174 A HA 0.531 4.849 4.320 -0.004 0.000 0.256 174 A C 1.709 179.263 177.584 -0.049 0.000 1.086 174 A CA 0.327 52.328 52.037 -0.061 0.000 0.763 174 A CB -1.138 17.830 19.000 -0.054 0.000 1.024 174 A HN 1.481 nan 8.150 nan 0.000 0.502 175 G N 1.615 110.386 108.800 -0.049 0.000 2.176 175 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.253 175 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.253 175 G C 0.540 175.421 174.900 -0.032 0.000 0.979 175 G CA 0.641 45.720 45.100 -0.036 0.000 0.641 175 G HN 0.804 nan 8.290 nan 0.000 0.530 176 Q N -0.460 119.314 119.800 -0.043 0.000 2.220 176 Q HA 0.418 4.755 4.340 -0.004 0.000 0.205 176 Q C 1.817 177.795 176.000 -0.037 0.000 0.865 176 Q CA 0.494 56.277 55.803 -0.034 0.000 0.960 176 Q CB 0.551 29.267 28.738 -0.038 0.000 1.097 176 Q HN 1.460 nan 8.270 nan 0.000 0.493 177 G N 1.272 110.041 108.800 -0.052 0.000 2.157 177 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.248 177 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.248 177 G C 0.069 174.843 174.900 -0.210 0.000 0.979 177 G CA -0.109 44.951 45.100 -0.065 0.000 0.650 177 G HN 0.325 nan 8.290 nan 0.000 0.529 178 I N 1.549 122.004 120.570 -0.193 0.000 2.474 178 I HA 0.595 4.763 4.170 -0.004 0.000 0.294 178 I C 0.555 176.548 176.117 -0.208 0.000 1.005 178 I CA -0.353 60.794 61.300 -0.255 0.000 1.113 178 I CB 2.242 40.140 38.000 -0.171 0.000 1.289 178 I HN 0.243 nan 8.210 nan 0.000 0.436 179 T N 2.364 116.777 114.554 -0.236 0.000 2.932 179 T HA 0.902 5.249 4.350 -0.004 0.000 0.289 179 T C -0.688 173.923 174.700 -0.148 0.000 1.039 179 T CA -0.839 61.158 62.100 -0.172 0.000 1.024 179 T CB 2.145 70.912 68.868 -0.168 0.000 1.090 179 T HN 0.731 nan 8.240 nan 0.000 0.496 180 A N 2.333 125.083 122.820 -0.117 0.000 2.398 180 A HA 0.794 5.112 4.320 -0.004 0.000 0.301 180 A C -0.869 176.668 177.584 -0.078 0.000 1.041 180 A CA -0.898 51.083 52.037 -0.093 0.000 0.711 180 A CB 1.070 20.011 19.000 -0.099 0.000 1.240 180 A HN 0.846 nan 8.150 nan 0.000 0.420 181 N N -0.051 118.614 118.700 -0.059 0.000 2.494 181 N HA 0.688 5.425 4.740 -0.004 0.000 0.270 181 N C -1.130 174.360 175.510 -0.033 0.000 1.285 181 N CA -0.396 52.626 53.050 -0.047 0.000 0.812 181 N CB 2.451 40.911 38.487 -0.045 0.000 1.557 181 N HN 0.882 nan 8.380 nan 0.000 0.487 182 A N 1.352 124.151 122.820 -0.035 0.000 2.291 182 A HA 0.586 4.904 4.320 -0.004 0.000 0.311 182 A C -0.139 177.419 177.584 -0.042 0.000 1.224 182 A CA -0.593 51.422 52.037 -0.037 0.000 0.821 182 A CB 0.080 19.051 19.000 -0.049 0.000 1.172 182 A HN 0.597 nan 8.150 nan 0.000 0.494 183 I N 1.647 122.198 120.570 -0.033 0.000 2.471 183 I HA 0.122 4.289 4.170 -0.004 0.000 0.286 183 I C -0.295 175.783 176.117 -0.066 0.000 1.079 183 I CA -0.044 61.236 61.300 -0.034 0.000 1.398 183 I CB 0.882 38.876 38.000 -0.009 0.000 1.403 183 I HN 0.543 nan 8.210 nan 0.000 0.530 184 C N 8.088 127.333 119.300 -0.092 0.000 2.288 184 C HA 0.352 4.809 4.460 -0.004 0.000 0.328 184 C C -2.193 172.690 174.990 -0.179 0.000 1.071 184 C CA -1.618 57.307 59.018 -0.155 0.000 1.594 184 C CB -0.611 27.011 27.740 -0.197 0.000 1.700 184 C HN 0.475 nan 8.230 nan 0.000 0.436 185 P HA 0.283 nan 4.420 nan 0.000 0.275 185 P C 0.560 177.715 177.300 -0.241 0.000 1.228 185 P CA 0.623 63.657 63.100 -0.111 0.000 0.786 185 P CB 0.757 32.448 31.700 -0.015 0.000 0.927 186 G N 0.976 109.686 108.800 -0.150 0.000 2.494 186 G HA2 0.152 4.109 3.960 -0.004 0.000 0.270 186 G HA3 0.152 4.109 3.960 -0.004 0.000 0.270 186 G C -0.983 174.004 174.900 0.145 0.000 1.423 186 G CA -0.914 44.127 45.100 -0.097 0.000 1.055 186 G HN 0.432 nan 8.290 nan 0.000 0.536 187 W N -0.796 120.756 121.300 0.420 0.000 2.264 187 W HA 0.405 5.063 4.660 -0.003 0.000 0.331 187 W C -0.227 176.559 176.519 0.444 0.000 1.364 187 W CA -0.581 57.016 57.345 0.420 0.000 1.253 187 W CB 0.560 30.259 29.460 0.398 0.000 1.215 187 W HN 0.029 nan 8.180 nan 0.000 0.561 188 V N 4.798 125.083 119.914 0.618 0.000 2.531 188 V HA 0.250 4.368 4.120 -0.004 0.000 0.301 188 V C 0.227 176.412 176.094 0.152 0.000 1.034 188 V CA -1.445 61.074 62.300 0.365 0.000 0.865 188 V CB 1.583 33.537 31.823 0.219 0.000 0.995 188 V HN 0.451 nan 8.190 nan 0.000 0.424 189 R N 3.373 123.731 120.500 -0.236 0.000 2.824 189 R HA 0.201 4.538 4.340 -0.004 0.000 0.240 189 R C 0.464 176.645 176.300 -0.198 0.000 1.548 189 R CA 0.188 55.983 56.100 -0.510 0.000 1.119 189 R CB -0.227 29.465 30.300 -1.014 0.000 1.189 189 R HN 0.952 nan 8.270 nan 0.000 0.596 190 T N -0.884 113.627 114.554 -0.071 0.000 2.938 190 T HA 0.425 4.772 4.350 -0.004 0.000 0.285 190 T C -1.697 172.988 174.700 -0.025 0.000 1.028 190 T CA -1.911 60.174 62.100 -0.025 0.000 1.005 190 T CB 1.713 70.600 68.868 0.031 0.000 1.157 190 T HN 0.095 nan 8.240 nan 0.000 0.550 191 P HA -0.097 nan 4.420 nan 0.000 0.216 191 P C 1.828 179.137 177.300 0.016 0.000 1.150 191 P CA 0.771 63.871 63.100 -0.001 0.000 0.843 191 P CB -0.084 31.625 31.700 0.014 0.000 0.787 192 L N -0.717 120.532 121.223 0.043 0.000 2.081 192 L HA -0.162 4.175 4.340 -0.004 0.000 0.212 192 L C 2.216 179.124 176.870 0.064 0.000 1.080 192 L CA 1.620 56.498 54.840 0.064 0.000 0.754 192 L CB -0.349 41.769 42.059 0.098 0.000 0.893 192 L HN -0.180 nan 8.230 nan 0.000 0.433 193 V N -1.255 118.694 119.914 0.059 0.000 2.685 193 V HA -0.110 4.008 4.120 -0.004 0.000 0.244 193 V C 2.303 178.356 176.094 -0.068 0.000 1.054 193 V CA 1.162 63.476 62.300 0.023 0.000 1.076 193 V CB 0.109 31.981 31.823 0.082 0.000 0.725 193 V HN 0.368 nan 8.190 nan 0.000 0.467 194 E N 1.063 121.223 120.200 -0.066 0.000 2.085 194 E HA -0.261 4.087 4.350 -0.004 0.000 0.194 194 E C 2.166 178.731 176.600 -0.058 0.000 0.994 194 E CA 1.650 58.003 56.400 -0.078 0.000 0.801 194 E CB -0.269 29.390 29.700 -0.068 0.000 0.743 194 E HN 0.485 nan 8.360 nan 0.000 0.453 195 K N -0.149 120.230 120.400 -0.035 0.000 2.044 195 K HA -0.270 4.047 4.320 -0.004 0.000 0.210 195 K C 2.208 178.783 176.600 -0.041 0.000 1.049 195 K CA 2.063 58.333 56.287 -0.027 0.000 0.927 195 K CB -0.083 32.413 32.500 -0.008 0.000 0.713 195 K HN 0.233 nan 8.250 nan 0.000 0.443 196 Q N 0.060 119.829 119.800 -0.051 0.000 2.119 196 Q HA -0.106 4.231 4.340 -0.004 0.000 0.201 196 Q C 2.191 178.133 176.000 -0.096 0.000 0.972 196 Q CA 1.429 57.192 55.803 -0.067 0.000 0.847 196 Q CB -0.101 28.598 28.738 -0.065 0.000 0.903 196 Q HN 0.355 nan 8.270 nan 0.000 0.433 197 I N 0.616 121.112 120.570 -0.123 0.000 2.163 197 I HA -0.317 3.850 4.170 -0.004 0.000 0.243 197 I C 2.293 178.368 176.117 -0.071 0.000 1.085 197 I CA 1.091 62.324 61.300 -0.112 0.000 1.347 197 I CB -0.301 37.636 38.000 -0.104 0.000 1.044 197 I HN 0.080 nan 8.210 nan 0.000 0.408 198 S N 0.755 116.420 115.700 -0.058 0.000 2.359 198 S HA -0.219 4.248 4.470 -0.004 0.000 0.224 198 S C 2.312 176.890 174.600 -0.037 0.000 1.035 198 S CA 1.409 59.584 58.200 -0.042 0.000 1.018 198 S CB -0.546 62.633 63.200 -0.035 0.000 0.876 198 S HN 0.562 nan 8.310 nan 0.000 0.448 199 A N 1.324 124.121 122.820 -0.039 0.000 1.917 199 A HA -0.112 4.205 4.320 -0.004 0.000 0.219 199 A C 2.149 179.714 177.584 -0.032 0.000 1.182 199 A CA 1.634 53.651 52.037 -0.034 0.000 0.633 199 A CB -0.756 18.222 19.000 -0.036 0.000 0.819 199 A HN 0.417 nan 8.150 nan 0.000 0.448 200 L N -0.482 120.717 121.223 -0.040 0.000 2.093 200 L HA 0.011 4.349 4.340 -0.004 0.000 0.208 200 L C 2.674 179.525 176.870 -0.032 0.000 1.085 200 L CA 1.985 56.802 54.840 -0.037 0.000 0.755 200 L CB -0.801 41.226 42.059 -0.053 0.000 0.904 200 L HN 0.352 nan 8.230 nan 0.000 0.435 201 A N -0.293 122.506 122.820 -0.034 0.000 1.865 201 A HA -0.233 4.084 4.320 -0.004 0.000 0.217 201 A C 2.363 179.934 177.584 -0.021 0.000 1.191 201 A CA 2.494 54.515 52.037 -0.027 0.000 0.623 201 A CB -1.274 17.709 19.000 -0.028 0.000 0.826 201 A HN 0.523 nan 8.150 nan 0.000 0.444 202 E N -0.693 119.495 120.200 -0.021 0.000 2.051 202 E HA -0.201 4.146 4.350 -0.004 0.000 0.192 202 E C 2.296 178.888 176.600 -0.014 0.000 0.991 202 E CA 2.932 59.323 56.400 -0.016 0.000 0.799 202 E CB -1.365 28.325 29.700 -0.016 0.000 0.748 202 E HN 0.898 nan 8.360 nan 0.000 0.449 203 K N 0.887 121.278 120.400 -0.015 0.000 2.063 203 K HA -0.177 4.140 4.320 -0.004 0.000 0.208 203 K C 2.063 178.657 176.600 -0.010 0.000 1.048 203 K CA 1.952 58.233 56.287 -0.012 0.000 0.928 203 K CB -0.812 31.681 32.500 -0.011 0.000 0.713 203 K HN 0.485 nan 8.250 nan 0.000 0.442 204 N N -1.311 117.382 118.700 -0.013 0.000 2.392 204 N HA 0.180 4.917 4.740 -0.004 0.000 0.177 204 N C 0.948 176.451 175.510 -0.011 0.000 1.066 204 N CA 0.908 53.951 53.050 -0.012 0.000 0.895 204 N CB 0.744 39.222 38.487 -0.015 0.000 0.988 204 N HN 0.696 nan 8.380 nan 0.000 0.457 205 G N 0.441 109.234 108.800 -0.011 0.000 2.326 205 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.286 205 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.286 205 G C -0.183 174.710 174.900 -0.011 0.000 1.096 205 G CA 0.555 45.649 45.100 -0.010 0.000 1.003 205 G HN 0.455 nan 8.290 nan 0.000 0.503 206 V N -2.917 116.989 119.914 -0.013 0.000 3.130 206 V HA 0.884 5.001 4.120 -0.004 0.000 0.310 206 V C 0.422 176.507 176.094 -0.014 0.000 1.158 206 V CA -0.826 61.466 62.300 -0.013 0.000 1.029 206 V CB 2.078 33.892 31.823 -0.015 0.000 1.057 206 V HN 0.502 nan 8.190 nan 0.000 0.436 207 D N 0.919 121.311 120.400 -0.013 0.000 2.363 207 D HA 0.019 4.657 4.640 -0.004 0.000 0.240 207 D C 0.693 176.983 176.300 -0.016 0.000 1.236 207 D CA -0.155 53.837 54.000 -0.013 0.000 0.927 207 D CB 1.418 42.213 40.800 -0.010 0.000 1.150 207 D HN 0.669 nan 8.370 nan 0.000 0.458 208 Q N -0.500 119.290 119.800 -0.016 0.000 2.226 208 Q HA -0.178 4.160 4.340 -0.004 0.000 0.204 208 Q C 1.491 177.483 176.000 -0.014 0.000 0.975 208 Q CA 1.575 57.365 55.803 -0.020 0.000 0.866 208 Q CB 0.087 28.812 28.738 -0.022 0.000 0.915 208 Q HN 0.414 nan 8.270 nan 0.000 0.440 209 E N -1.277 118.919 120.200 -0.006 0.000 2.122 209 E HA -0.025 4.322 4.350 -0.004 0.000 0.190 209 E C 1.929 178.530 176.600 0.001 0.000 0.977 209 E CA 1.233 57.637 56.400 0.006 0.000 0.820 209 E CB -0.292 29.413 29.700 0.010 0.000 0.770 209 E HN 0.310 nan 8.360 nan 0.000 0.462 210 T N 1.475 116.024 114.554 -0.008 0.000 2.788 210 T HA -0.099 4.248 4.350 -0.004 0.000 0.268 210 T C 1.919 176.604 174.700 -0.024 0.000 1.044 210 T CA 1.431 63.523 62.100 -0.015 0.000 1.139 210 T CB -0.137 68.723 68.868 -0.014 0.000 0.867 210 T HN 0.250 nan 8.240 nan 0.000 0.454 211 A N 1.292 124.096 122.820 -0.027 0.000 1.930 211 A HA 0.212 4.529 4.320 -0.004 0.000 0.217 211 A C 2.611 180.161 177.584 -0.057 0.000 1.175 211 A CA 1.716 53.727 52.037 -0.043 0.000 0.627 211 A CB -0.989 17.985 19.000 -0.043 0.000 0.815 211 A HN 0.499 nan 8.150 nan 0.000 0.443 212 A N -0.073 122.731 122.820 -0.027 0.000 1.873 212 A HA -0.128 4.190 4.320 -0.004 0.000 0.215 212 A C 2.246 179.810 177.584 -0.033 0.000 1.186 212 A CA 1.426 53.470 52.037 0.012 0.000 0.616 212 A CB -0.453 18.611 19.000 0.107 0.000 0.823 212 A HN 0.533 nan 8.150 nan 0.000 0.442 213 R N -0.607 119.875 120.500 -0.030 0.000 2.081 213 R HA -0.138 4.200 4.340 -0.004 0.000 0.235 213 R C 2.298 178.545 176.300 -0.088 0.000 1.131 213 R CA 1.461 57.523 56.100 -0.063 0.000 0.960 213 R CB -0.305 29.975 30.300 -0.034 0.000 0.856 213 R HN 0.782 nan 8.270 nan 0.000 0.436 214 E N 1.032 121.189 120.200 -0.073 0.000 2.106 214 E HA -0.195 4.153 4.350 -0.004 0.000 0.192 214 E C 2.012 178.558 176.600 -0.090 0.000 0.984 214 E CA 0.716 57.074 56.400 -0.069 0.000 0.806 214 E CB 0.027 29.697 29.700 -0.051 0.000 0.750 214 E HN 0.182 nan 8.360 nan 0.000 0.458 215 L N 0.847 121.985 121.223 -0.141 0.000 1.989 215 L HA -0.206 4.132 4.340 -0.004 0.000 0.211 215 L C 2.375 179.131 176.870 -0.190 0.000 1.071 215 L CA 1.421 56.125 54.840 -0.227 0.000 0.749 215 L CB -0.297 41.500 42.059 -0.438 0.000 0.890 215 L HN 0.220 nan 8.230 nan 0.000 0.431 216 L N -1.145 119.917 121.223 -0.268 0.000 1.989 216 L HA -0.280 4.058 4.340 -0.004 0.000 0.211 216 L C 2.805 179.628 176.870 -0.079 0.000 1.071 216 L CA 1.783 56.515 54.840 -0.180 0.000 0.749 216 L CB -0.741 41.093 42.059 -0.375 0.000 0.890 216 L HN 0.434 nan 8.230 nan 0.000 0.431 217 S N -0.578 115.064 115.700 -0.098 0.000 2.370 217 S HA -0.292 4.176 4.470 -0.004 0.000 0.226 217 S C 1.955 176.505 174.600 -0.084 0.000 1.033 217 S CA 1.882 60.033 58.200 -0.080 0.000 1.011 217 S CB -0.270 62.890 63.200 -0.066 0.000 0.852 217 S HN 0.459 nan 8.310 nan 0.000 0.457 218 E N -0.201 119.955 120.200 -0.072 0.000 2.070 218 E HA -0.208 4.139 4.350 -0.004 0.000 0.197 218 E C 1.531 178.010 176.600 -0.202 0.000 1.004 218 E CA 1.266 57.613 56.400 -0.088 0.000 0.805 218 E CB 0.016 29.696 29.700 -0.033 0.000 0.744 218 E HN 0.322 nan 8.360 nan 0.000 0.451 219 K N -0.494 119.733 120.400 -0.289 0.000 2.365 219 K HA 0.119 4.436 4.320 -0.004 0.000 0.195 219 K C 0.354 176.574 176.600 -0.635 0.000 1.079 219 K CA 0.234 56.033 56.287 -0.813 0.000 0.979 219 K CB 0.692 32.215 32.500 -1.629 0.000 0.929 219 K HN 0.066 nan 8.250 nan 0.000 0.523 220 Q N 0.907 120.552 119.800 -0.259 0.000 2.464 220 Q HA 0.212 4.550 4.340 -0.004 0.000 0.256 220 Q C -2.279 173.688 176.000 -0.055 0.000 1.020 220 Q CA -1.862 53.887 55.803 -0.089 0.000 0.716 220 Q CB 1.767 30.525 28.738 0.033 0.000 1.230 220 Q HN -0.175 nan 8.270 nan 0.000 0.494 221 P HA -0.237 nan 4.420 nan 0.000 0.217 221 P C 1.048 178.335 177.300 -0.021 0.000 1.148 221 P CA 1.625 64.707 63.100 -0.030 0.000 0.828 221 P CB 0.258 31.951 31.700 -0.011 0.000 0.783 222 S N -0.613 115.082 115.700 -0.009 0.000 2.447 222 S HA -0.103 4.365 4.470 -0.004 0.000 0.233 222 S C 1.186 175.772 174.600 -0.024 0.000 1.006 222 S CA 0.621 58.816 58.200 -0.007 0.000 0.957 222 S CB -1.348 61.858 63.200 0.010 0.000 0.773 222 S HN 0.127 nan 8.310 nan 0.000 0.507 223 L N -0.357 120.836 121.223 -0.050 0.000 3.865 223 L HA -0.219 4.119 4.340 -0.004 0.000 0.408 223 L C -0.506 176.302 176.870 -0.102 0.000 1.209 223 L CA 0.487 55.275 54.840 -0.086 0.000 0.940 223 L CB -2.430 39.593 42.059 -0.061 0.000 1.971 223 L HN 0.549 nan 8.230 nan 0.000 0.899 224 Q N -0.776 118.969 119.800 -0.093 0.000 2.331 224 Q HA 0.601 4.938 4.340 -0.004 0.000 0.272 224 Q C -0.632 175.343 176.000 -0.041 0.000 1.062 224 Q CA -0.790 54.989 55.803 -0.040 0.000 0.806 224 Q CB 2.022 30.778 28.738 0.030 0.000 1.312 224 Q HN 0.041 nan 8.270 nan 0.000 0.431 225 F N 0.734 120.745 119.950 0.102 0.000 2.459 225 F HA 0.144 4.669 4.527 -0.004 0.000 0.346 225 F C 0.592 176.462 175.800 0.118 0.000 1.128 225 F CA -0.436 57.647 58.000 0.139 0.000 1.268 225 F CB 0.622 39.690 39.000 0.114 0.000 1.161 225 F HN 0.207 nan 8.300 nan 0.000 0.583 226 V N 1.462 121.582 119.914 0.344 0.000 3.003 226 V HA 0.283 4.400 4.120 -0.004 0.000 0.305 226 V C 0.282 176.499 176.094 0.205 0.000 1.078 226 V CA -0.408 62.024 62.300 0.220 0.000 1.083 226 V CB 1.430 33.361 31.823 0.180 0.000 1.039 226 V HN 0.889 nan 8.190 nan 0.000 0.481 227 T N 0.801 115.435 114.554 0.134 0.000 2.908 227 T HA 0.458 4.805 4.350 -0.004 0.000 0.290 227 T C -2.175 172.570 174.700 0.076 0.000 1.034 227 T CA -2.125 60.035 62.100 0.100 0.000 1.010 227 T CB 2.091 71.008 68.868 0.081 0.000 1.068 227 T HN 0.375 nan 8.240 nan 0.000 0.481 228 P HA -0.063 nan 4.420 nan 0.000 0.218 228 P C 1.068 178.395 177.300 0.044 0.000 1.148 228 P CA 1.004 64.135 63.100 0.050 0.000 0.822 228 P CB 0.133 31.858 31.700 0.041 0.000 0.784 229 E N -0.211 120.016 120.200 0.044 0.000 2.031 229 E HA -0.204 4.143 4.350 -0.004 0.000 0.193 229 E C 2.176 178.800 176.600 0.040 0.000 0.994 229 E CA 1.330 57.753 56.400 0.039 0.000 0.800 229 E CB -0.993 28.731 29.700 0.040 0.000 0.752 229 E HN 0.360 nan 8.360 nan 0.000 0.447 230 Q N 0.028 119.855 119.800 0.045 0.000 2.061 230 Q HA -0.132 4.206 4.340 -0.004 0.000 0.204 230 Q C 2.294 178.321 176.000 0.044 0.000 0.984 230 Q CA 1.271 57.100 55.803 0.043 0.000 0.846 230 Q CB -0.244 28.523 28.738 0.050 0.000 0.902 230 Q HN 0.273 nan 8.270 nan 0.000 0.421 231 L N -0.336 120.915 121.223 0.047 0.000 2.083 231 L HA -0.121 4.216 4.340 -0.004 0.000 0.209 231 L C 2.376 179.271 176.870 0.042 0.000 1.083 231 L CA 0.991 55.858 54.840 0.044 0.000 0.752 231 L CB -0.799 41.287 42.059 0.045 0.000 0.899 231 L HN 0.357 nan 8.230 nan 0.000 0.433 232 G N -0.050 108.773 108.800 0.038 0.000 2.421 232 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.216 232 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.216 232 G C 1.608 176.533 174.900 0.041 0.000 1.171 232 G CA 0.737 45.856 45.100 0.032 0.000 0.775 232 G HN 0.472 nan 8.290 nan 0.000 0.543 233 G N 0.134 108.961 108.800 0.045 0.000 2.442 233 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.219 233 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.219 233 G C 1.841 176.798 174.900 0.093 0.000 1.141 233 G CA 1.797 46.932 45.100 0.058 0.000 0.763 233 G HN 0.407 nan 8.290 nan 0.000 0.554 234 T N 1.640 116.245 114.554 0.085 0.000 2.737 234 T HA 0.057 4.405 4.350 -0.004 0.000 0.265 234 T C 2.850 177.632 174.700 0.136 0.000 1.038 234 T CA 1.428 63.601 62.100 0.122 0.000 1.144 234 T CB -0.414 68.501 68.868 0.078 0.000 0.866 234 T HN 0.368 nan 8.240 nan 0.000 0.434 235 A N 1.261 124.128 122.820 0.079 0.000 1.883 235 A HA -0.095 4.223 4.320 -0.004 0.000 0.217 235 A C 2.604 180.219 177.584 0.052 0.000 1.186 235 A CA 1.623 53.691 52.037 0.052 0.000 0.624 235 A CB -1.213 17.806 19.000 0.031 0.000 0.822 235 A HN 0.342 nan 8.150 nan 0.000 0.444 236 V N -1.013 118.942 119.914 0.068 0.000 2.282 236 V HA -0.286 3.832 4.120 -0.004 0.000 0.249 236 V C 2.294 178.446 176.094 0.096 0.000 1.057 236 V CA 2.323 64.664 62.300 0.068 0.000 1.032 236 V CB -1.041 30.820 31.823 0.064 0.000 0.645 236 V HN 0.644 nan 8.190 nan 0.000 0.447 237 F N 0.577 120.532 119.950 0.009 0.000 2.095 237 F HA -0.202 4.322 4.527 -0.005 0.000 0.298 237 F C 2.072 177.879 175.800 0.012 0.000 1.104 237 F CA 1.715 59.721 58.000 0.010 0.000 1.232 237 F CB -0.482 38.521 39.000 0.005 0.000 0.987 237 F HN 0.033 nan 8.300 nan 0.000 0.475 238 L N -0.076 121.022 121.223 -0.209 0.000 2.187 238 L HA -0.195 4.143 4.340 -0.004 0.000 0.213 238 L C 2.587 179.318 176.870 -0.232 0.000 1.100 238 L CA 1.098 55.761 54.840 -0.294 0.000 0.765 238 L CB -1.075 40.928 42.059 -0.094 0.000 0.904 238 L HN 0.299 nan 8.230 nan 0.000 0.437 239 A N -0.553 122.195 122.820 -0.120 0.000 2.169 239 A HA 0.007 4.325 4.320 -0.004 0.000 0.212 239 A C 1.444 179.025 177.584 -0.005 0.000 1.153 239 A CA 0.585 52.603 52.037 -0.030 0.000 0.756 239 A CB -0.300 18.716 19.000 0.026 0.000 0.813 239 A HN 0.450 nan 8.150 nan 0.000 0.471 240 S N -0.297 115.342 115.700 -0.102 0.000 2.614 240 S HA 0.223 4.690 4.470 -0.004 0.000 0.265 240 S C 0.222 174.783 174.600 -0.066 0.000 1.303 240 S CA 0.058 58.222 58.200 -0.060 0.000 1.000 240 S CB 0.697 63.869 63.200 -0.047 0.000 0.935 240 S HN 0.230 nan 8.310 nan 0.000 0.551 241 D N 1.161 121.558 120.400 -0.004 0.000 2.264 241 D HA 0.063 4.700 4.640 -0.004 0.000 0.208 241 D C 2.039 178.325 176.300 -0.024 0.000 0.966 241 D CA 1.427 55.434 54.000 0.013 0.000 0.864 241 D CB -0.545 40.272 40.800 0.029 0.000 0.933 241 D HN 0.695 nan 8.370 nan 0.000 0.499 242 A N 0.541 123.338 122.820 -0.037 0.000 2.019 242 A HA 0.056 4.373 4.320 -0.004 0.000 0.219 242 A C 2.015 179.540 177.584 -0.097 0.000 1.164 242 A CA 1.511 53.546 52.037 -0.003 0.000 0.644 242 A CB -0.319 18.764 19.000 0.137 0.000 0.805 242 A HN 0.211 nan 8.150 nan 0.000 0.449 243 A N -0.839 121.801 122.820 -0.300 0.000 2.462 243 A HA 0.608 4.925 4.320 -0.004 0.000 0.261 243 A C 1.814 179.282 177.584 -0.194 0.000 1.323 243 A CA 0.827 52.643 52.037 -0.369 0.000 0.913 243 A CB -0.662 17.900 19.000 -0.729 0.000 1.028 243 A HN 0.773 nan 8.150 nan 0.000 0.511 244 A N -0.669 122.084 122.820 -0.112 0.000 1.972 244 A HA -0.117 4.200 4.320 -0.004 0.000 0.219 244 A C 1.793 179.332 177.584 -0.076 0.000 1.169 244 A CA 1.273 53.264 52.037 -0.077 0.000 0.635 244 A CB -0.119 18.865 19.000 -0.028 0.000 0.810 244 A HN 0.399 nan 8.150 nan 0.000 0.446 245 Q N -0.674 119.091 119.800 -0.058 0.000 2.220 245 Q HA 0.332 4.669 4.340 -0.004 0.000 0.205 245 Q C -0.367 175.606 176.000 -0.044 0.000 0.865 245 Q CA 0.092 55.868 55.803 -0.045 0.000 0.960 245 Q CB 0.261 28.986 28.738 -0.023 0.000 1.097 245 Q HN 0.675 nan 8.270 nan 0.000 0.493 246 I N 1.196 121.728 120.570 -0.063 0.000 2.294 246 I HA 0.155 4.322 4.170 -0.004 0.000 0.295 246 I C 0.067 176.140 176.117 -0.072 0.000 1.098 246 I CA 0.102 61.371 61.300 -0.052 0.000 1.277 246 I CB 0.769 38.738 38.000 -0.051 0.000 1.434 246 I HN -0.225 nan 8.210 nan 0.000 0.498 247 T N 3.700 118.218 114.554 -0.060 0.000 2.956 247 T HA 0.540 4.887 4.350 -0.004 0.000 0.312 247 T C 0.353 175.015 174.700 -0.063 0.000 1.151 247 T CA 0.224 62.280 62.100 -0.073 0.000 1.024 247 T CB 1.484 70.302 68.868 -0.085 0.000 1.140 247 T HN 0.870 nan 8.240 nan 0.000 0.473 248 G N 2.340 111.097 108.800 -0.071 0.000 2.198 248 G HA2 -0.156 3.801 3.960 -0.004 0.000 0.257 248 G HA3 -0.156 3.801 3.960 -0.004 0.000 0.257 248 G C 0.161 175.027 174.900 -0.056 0.000 1.042 248 G CA 0.652 45.710 45.100 -0.070 0.000 0.791 248 G HN 1.004 nan 8.290 nan 0.000 0.502 249 T N -0.788 113.737 114.554 -0.049 0.000 2.864 249 T HA 0.794 5.141 4.350 -0.004 0.000 0.289 249 T C 0.355 175.030 174.700 -0.042 0.000 1.082 249 T CA 0.647 62.722 62.100 -0.041 0.000 1.009 249 T CB 1.582 70.433 68.868 -0.028 0.000 1.234 249 T HN 0.987 nan 8.240 nan 0.000 0.526 250 T N -0.141 114.386 114.554 -0.045 0.000 2.895 250 T HA 0.716 5.064 4.350 -0.004 0.000 0.283 250 T C -0.717 173.962 174.700 -0.035 0.000 1.014 250 T CA -0.665 61.403 62.100 -0.053 0.000 1.037 250 T CB 1.255 70.074 68.868 -0.082 0.000 1.006 250 T HN 0.342 nan 8.240 nan 0.000 0.468 251 V N 2.753 122.649 119.914 -0.030 0.000 2.326 251 V HA 0.367 4.484 4.120 -0.004 0.000 0.281 251 V C 0.177 176.247 176.094 -0.040 0.000 1.015 251 V CA -0.799 61.494 62.300 -0.013 0.000 0.823 251 V CB 1.191 33.031 31.823 0.029 0.000 1.009 251 V HN 1.077 nan 8.190 nan 0.000 0.436 252 S N 3.997 119.665 115.700 -0.053 0.000 2.448 252 S HA 0.375 4.842 4.470 -0.004 0.000 0.279 252 S C 0.088 174.657 174.600 -0.050 0.000 1.195 252 S CA -0.338 57.815 58.200 -0.078 0.000 1.051 252 S CB 1.026 64.170 63.200 -0.092 0.000 0.948 252 S HN 0.498 nan 8.310 nan 0.000 0.493 253 V N 4.551 124.434 119.914 -0.052 0.000 2.235 253 V HA 0.324 4.442 4.120 -0.004 0.000 0.266 253 V C -0.055 176.034 176.094 -0.009 0.000 1.055 253 V CA -0.559 61.731 62.300 -0.016 0.000 0.844 253 V CB 0.505 32.329 31.823 0.001 0.000 1.097 253 V HN 0.970 nan 8.190 nan 0.000 0.453 254 D N 1.765 122.170 120.400 0.008 0.000 2.567 254 D HA 0.129 4.767 4.640 -0.004 0.000 0.268 254 D C 1.239 177.610 176.300 0.118 0.000 1.448 254 D CA 0.329 54.355 54.000 0.043 0.000 0.811 254 D CB 0.203 40.966 40.800 -0.061 0.000 1.192 254 D HN 0.628 nan 8.370 nan 0.000 0.488 255 G N 0.482 109.328 108.800 0.078 0.000 2.296 255 G HA2 -0.015 3.942 3.960 -0.004 0.000 0.282 255 G HA3 -0.015 3.942 3.960 -0.004 0.000 0.282 255 G C 1.265 176.205 174.900 0.068 0.000 1.014 255 G CA 0.982 46.123 45.100 0.068 0.000 0.812 255 G HN 1.531 nan 8.290 nan 0.000 0.508 256 G N -2.363 106.483 108.800 0.077 0.000 2.179 256 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.220 256 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.220 256 G C 1.222 176.200 174.900 0.130 0.000 0.990 256 G CA 0.895 46.039 45.100 0.073 0.000 0.646 256 G HN 1.173 nan 8.290 nan 0.000 0.517 257 W N 2.533 123.788 121.300 -0.076 0.000 2.317 257 W HA -0.189 4.469 4.660 -0.004 0.000 0.318 257 W C 2.282 178.751 176.519 -0.083 0.000 1.227 257 W CA 3.517 60.801 57.345 -0.102 0.000 1.269 257 W CB -1.104 28.249 29.460 -0.178 0.000 1.155 257 W HN 0.606 nan 8.180 nan 0.000 0.484 258 T N -1.326 113.376 114.554 0.247 0.000 3.113 258 T HA 0.258 4.606 4.350 -0.004 0.000 0.256 258 T C 1.883 176.632 174.700 0.083 0.000 1.131 258 T CA 0.900 63.075 62.100 0.126 0.000 1.074 258 T CB -0.463 68.391 68.868 -0.024 0.000 0.944 258 T HN 0.104 nan 8.240 nan 0.000 0.516 259 A N 2.162 125.026 122.820 0.074 0.000 2.066 259 A HA 0.164 4.481 4.320 -0.004 0.000 0.218 259 A C 1.514 179.122 177.584 0.041 0.000 1.157 259 A CA 0.240 52.303 52.037 0.044 0.000 0.670 259 A CB -0.332 18.688 19.000 0.033 0.000 0.804 259 A HN 0.796 nan 8.150 nan 0.000 0.453 260 R N 0.000 120.532 120.500 0.053 0.000 2.786 260 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 260 R CA 0.000 56.122 56.100 0.037 0.000 0.921 260 R CB 0.000 30.311 30.300 0.019 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535