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 2wpw_1_B DATA FIRST_RESID 6 DATA SEQUENCE GELEFVPLAA NDDETVGQWL DLXALAAETG PRAAPPCNVD XVGSLRFAPP DATA SEQUENCE ATALDDWVVR SGGRVVGALR LALPDGAPTA RVDQLLVHPG RRRRGIGRAL DATA SEQUENCE WAHARELARK HDRTTLTATV VESLPSGPAQ DPGPAAFAAA XGAHRSDIPA DATA SEQUENCE GTHQWLDLDR HDPLADGVPA VPAGYSLVTW GTITPDEYAV PVSELELXXX DATA SEQUENCE XXXXXRAAQE VRTSYARQFE TXRVGRGRRA YHTGAVHDAT GALAGYTSVS DATA SEQUENCE KTTGNPAYAL QGXTVVHREH RGHALGTLLK LANLEYVLRH EPEVRLVETA DATA SEQUENCE NAEDNHPXIA VNAALGFEPY DRWVFWTAEA GPSD 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.903 174.900 0.005 0.000 0.946 6 G CA 0.000 45.110 45.100 0.017 0.000 0.502 7 E N 0.032 120.231 120.200 -0.002 0.000 2.306 7 E HA 0.252 4.602 4.350 0.000 0.000 0.201 7 E C 0.247 176.818 176.600 -0.049 0.000 0.874 7 E CA -0.245 56.142 56.400 -0.021 0.000 0.972 7 E CB 0.226 29.914 29.700 -0.021 0.000 0.957 7 E HN 0.295 nan 8.360 nan 0.000 0.492 8 L N 2.734 123.919 121.223 -0.065 0.000 2.319 8 L HA 0.295 4.635 4.340 0.000 0.000 0.280 8 L C 0.106 176.868 176.870 -0.180 0.000 1.099 8 L CA -0.073 54.667 54.840 -0.166 0.000 0.828 8 L CB 1.080 43.002 42.059 -0.228 0.000 1.150 8 L HN 0.172 nan 8.230 nan 0.000 0.442 9 E N 3.142 123.209 120.200 -0.221 0.000 2.151 9 E HA 0.346 4.696 4.350 0.000 0.000 0.275 9 E C -1.400 175.053 176.600 -0.246 0.000 0.936 9 E CA -0.735 55.586 56.400 -0.131 0.000 0.777 9 E CB 0.998 30.669 29.700 -0.049 0.000 1.108 9 E HN 0.288 nan 8.360 nan 0.000 0.401 10 F N 3.709 123.661 119.950 0.003 0.000 2.404 10 F HA 0.284 4.812 4.527 0.001 0.000 0.358 10 F C -0.206 175.740 175.800 0.243 0.000 1.120 10 F CA -0.474 57.547 58.000 0.034 0.000 1.144 10 F CB 1.265 40.108 39.000 -0.260 0.000 1.133 10 F HN 0.140 nan 8.300 nan 0.000 0.495 11 V N 5.322 125.459 119.914 0.373 0.000 2.540 11 V HA 0.404 4.524 4.120 0.000 0.000 0.302 11 V C -2.290 173.809 176.094 0.009 0.000 1.035 11 V CA -2.518 59.897 62.300 0.191 0.000 0.873 11 V CB 2.006 33.857 31.823 0.047 0.000 0.992 11 V HN 0.465 nan 8.190 nan 0.000 0.428 12 P HA 0.075 nan 4.420 nan 0.000 0.265 12 P C -0.760 176.279 177.300 -0.434 0.000 1.187 12 P CA -0.088 62.496 63.100 -0.860 0.000 0.766 12 P CB 0.432 31.650 31.700 -0.804 0.000 0.820 13 L N 3.547 124.512 121.223 -0.430 0.000 2.264 13 L HA 0.634 4.974 4.340 0.000 0.000 0.289 13 L C -0.541 176.128 176.870 -0.334 0.000 1.044 13 L CA -0.285 54.341 54.840 -0.356 0.000 0.807 13 L CB 0.104 41.883 42.059 -0.467 0.000 1.192 13 L HN 0.383 nan 8.230 nan 0.000 0.425 14 A N 4.187 126.854 122.820 -0.256 0.000 2.343 14 A HA 0.715 5.035 4.320 0.000 0.000 0.308 14 A C 0.837 178.327 177.584 -0.156 0.000 1.092 14 A CA -0.085 51.829 52.037 -0.205 0.000 0.751 14 A CB 1.344 20.240 19.000 -0.174 0.000 1.203 14 A HN 1.102 nan 8.150 nan 0.000 0.452 15 A N 2.319 125.055 122.820 -0.141 0.000 1.997 15 A HA -0.215 4.105 4.320 0.000 0.000 0.221 15 A C 1.585 179.135 177.584 -0.056 0.000 1.172 15 A CA 2.307 54.291 52.037 -0.088 0.000 0.645 15 A CB -0.565 18.381 19.000 -0.090 0.000 0.813 15 A HN 1.154 nan 8.150 nan 0.000 0.454 16 N N -0.560 118.099 118.700 -0.068 0.000 2.336 16 N HA -0.004 4.736 4.740 0.000 0.000 0.189 16 N C -0.441 175.045 175.510 -0.039 0.000 1.113 16 N CA 0.524 53.545 53.050 -0.047 0.000 0.858 16 N CB -0.200 38.255 38.487 -0.053 0.000 0.970 16 N HN 0.277 nan 8.380 nan 0.000 0.471 17 D N 0.708 121.080 120.400 -0.048 0.000 2.479 17 D HA 0.142 4.783 4.640 0.000 0.000 0.218 17 D C -0.104 176.190 176.300 -0.011 0.000 1.131 17 D CA -0.366 53.612 54.000 -0.037 0.000 0.916 17 D CB 0.775 41.540 40.800 -0.058 0.000 1.022 17 D HN -0.098 nan 8.370 nan 0.000 0.515 18 D N 2.150 122.551 120.400 0.002 0.000 2.097 18 D HA -0.160 4.480 4.640 0.000 0.000 0.195 18 D C 1.534 177.854 176.300 0.034 0.000 0.989 18 D CA 0.943 54.956 54.000 0.022 0.000 0.827 18 D CB 0.193 41.003 40.800 0.018 0.000 0.966 18 D HN 0.602 nan 8.370 nan 0.000 0.456 19 E N -0.364 119.851 120.200 0.024 0.000 2.051 19 E HA -0.154 4.196 4.350 0.000 0.000 0.192 19 E C 1.745 178.374 176.600 0.048 0.000 0.991 19 E CA 1.425 57.844 56.400 0.031 0.000 0.799 19 E CB 0.126 29.837 29.700 0.020 0.000 0.748 19 E HN 0.206 nan 8.360 nan 0.000 0.449 20 T N 0.630 115.206 114.554 0.036 0.000 2.643 20 T HA -0.145 4.205 4.350 0.000 0.000 0.264 20 T C 2.020 176.786 174.700 0.110 0.000 1.045 20 T CA 1.444 63.573 62.100 0.048 0.000 1.155 20 T CB -0.434 68.432 68.868 -0.003 0.000 0.863 20 T HN 0.016 nan 8.240 nan 0.000 0.420 21 V N 1.629 121.602 119.914 0.099 0.000 2.317 21 V HA -0.218 3.902 4.120 0.000 0.000 0.251 21 V C 2.839 179.106 176.094 0.288 0.000 1.065 21 V CA 2.126 64.558 62.300 0.219 0.000 1.049 21 V CB -1.407 30.507 31.823 0.152 0.000 0.651 21 V HN 0.662 nan 8.190 nan 0.000 0.450 22 G N -1.546 107.351 108.800 0.161 0.000 2.408 22 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 22 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 22 G C 1.481 176.448 174.900 0.112 0.000 1.150 22 G CA 0.628 45.799 45.100 0.118 0.000 0.776 22 G HN 0.568 nan 8.290 nan 0.000 0.542 23 Q N -1.168 118.711 119.800 0.130 0.000 2.123 23 Q HA -0.095 4.245 4.340 0.000 0.000 0.199 23 Q C 2.189 178.292 176.000 0.171 0.000 0.966 23 Q CA 0.993 56.869 55.803 0.121 0.000 0.845 23 Q CB -0.218 28.584 28.738 0.107 0.000 0.907 23 Q HN 0.632 nan 8.270 nan 0.000 0.439 24 W N 1.886 123.196 121.300 0.017 0.000 2.318 24 W HA -0.224 4.436 4.660 0.000 0.000 0.313 24 W C 1.559 178.085 176.519 0.012 0.000 1.221 24 W CA 1.479 58.835 57.345 0.018 0.000 1.266 24 W CB -0.455 29.017 29.460 0.019 0.000 1.150 24 W HN 0.024 nan 8.180 nan 0.000 0.496 25 L N 0.394 121.551 121.223 -0.111 0.000 2.013 25 L HA -0.295 4.045 4.340 0.000 0.000 0.212 25 L C 2.371 179.111 176.870 -0.216 0.000 1.073 25 L CA 1.966 56.622 54.840 -0.307 0.000 0.753 25 L CB -1.074 40.913 42.059 -0.121 0.000 0.890 25 L HN -0.027 nan 8.230 nan 0.000 0.432 26 D N -0.024 120.322 120.400 -0.089 0.000 2.097 26 D HA -0.084 4.556 4.640 0.000 0.000 0.197 26 D C 1.245 177.488 176.300 -0.095 0.000 0.984 26 D CA 0.509 54.468 54.000 -0.069 0.000 0.826 26 D CB -0.357 40.437 40.800 -0.011 0.000 0.973 26 D HN 0.046 nan 8.370 nan 0.000 0.460 30 L N 1.277 122.415 121.223 -0.142 0.000 2.017 30 L HA 0.151 4.491 4.340 0.000 0.000 0.208 30 L C 2.600 179.375 176.870 -0.159 0.000 1.073 30 L CA 2.946 57.691 54.840 -0.157 0.000 0.745 30 L CB -0.794 41.126 42.059 -0.231 0.000 0.894 30 L HN 0.571 nan 8.230 nan 0.000 0.432 31 A N -0.541 122.177 122.820 -0.170 0.000 1.902 31 A HA -0.138 4.182 4.320 0.000 0.000 0.217 31 A C 2.444 179.971 177.584 -0.095 0.000 1.181 31 A CA 1.783 53.738 52.037 -0.137 0.000 0.623 31 A CB -1.189 17.738 19.000 -0.122 0.000 0.818 31 A HN 0.562 nan 8.150 nan 0.000 0.443 32 A N -0.117 122.647 122.820 -0.094 0.000 2.032 32 A HA -0.228 4.092 4.320 0.000 0.000 0.221 32 A C 1.839 179.390 177.584 -0.055 0.000 1.165 32 A CA 1.769 53.764 52.037 -0.069 0.000 0.645 32 A CB -0.564 18.387 19.000 -0.083 0.000 0.807 32 A HN 0.690 nan 8.150 nan 0.000 0.453 33 E N -0.754 119.408 120.200 -0.064 0.000 2.110 33 E HA -0.131 4.219 4.350 0.000 0.000 0.193 33 E C 1.375 177.954 176.600 -0.035 0.000 0.988 33 E CA 1.537 57.907 56.400 -0.050 0.000 0.804 33 E CB -0.193 29.474 29.700 -0.054 0.000 0.745 33 E HN 0.802 nan 8.360 nan 0.000 0.458 34 T N -2.198 112.333 114.554 -0.037 0.000 3.248 34 T HA 0.382 4.732 4.350 0.000 0.000 0.271 34 T C 0.374 175.069 174.700 -0.009 0.000 1.005 34 T CA -0.270 61.817 62.100 -0.021 0.000 0.902 34 T CB 0.810 69.662 68.868 -0.026 0.000 1.102 34 T HN 0.088 nan 8.240 nan 0.000 0.548 35 G N 1.776 110.573 108.800 -0.003 0.000 2.795 35 G HA2 0.689 4.649 3.960 0.000 0.000 0.267 35 G HA3 0.689 4.649 3.960 0.000 0.000 0.267 35 G C -2.491 172.446 174.900 0.062 0.000 1.362 35 G CA -1.678 43.432 45.100 0.017 0.000 1.048 35 G HN 0.230 nan 8.290 nan 0.000 0.547 36 P HA 0.212 nan 4.420 nan 0.000 0.270 36 P C -0.061 177.346 177.300 0.179 0.000 1.227 36 P CA -0.364 62.852 63.100 0.193 0.000 0.788 36 P CB 0.358 32.212 31.700 0.258 0.000 0.926 37 R N 1.121 121.748 120.500 0.211 0.000 2.484 37 R HA 0.474 4.815 4.340 0.000 0.000 0.293 37 R C -0.842 175.571 176.300 0.189 0.000 1.023 37 R CA 0.296 56.411 56.100 0.025 0.000 1.037 37 R CB -0.426 29.670 30.300 -0.340 0.000 0.951 37 R HN 0.553 nan 8.270 nan 0.000 0.418 38 A N 3.205 126.091 122.820 0.111 0.000 2.597 38 A HA 0.617 4.937 4.320 0.000 0.000 0.292 38 A C -1.231 176.365 177.584 0.019 0.000 1.057 38 A CA -0.524 51.687 52.037 0.290 0.000 0.674 38 A CB 0.909 20.053 19.000 0.239 0.000 1.278 38 A HN 1.010 nan 8.150 nan 0.000 0.416 39 A N 1.672 124.479 122.820 -0.020 0.000 2.477 39 A HA 0.610 4.930 4.320 0.000 0.000 0.246 39 A C -2.293 175.049 177.584 -0.402 0.000 1.078 39 A CA -0.758 50.837 52.037 -0.736 0.000 0.770 39 A CB -0.820 17.901 19.000 -0.465 0.000 1.011 39 A HN 0.505 nan 8.150 nan 0.000 0.494 40 P HA 0.225 nan 4.420 nan 0.000 0.269 40 P C -2.408 174.793 177.300 -0.164 0.000 1.209 40 P CA -0.673 62.294 63.100 -0.222 0.000 0.776 40 P CB -0.254 31.336 31.700 -0.184 0.000 0.876 41 P HA -0.076 nan 4.420 nan 0.000 0.264 41 P C -0.429 176.808 177.300 -0.106 0.000 1.179 41 P CA 0.159 63.184 63.100 -0.124 0.000 0.763 41 P CB 0.197 31.793 31.700 -0.174 0.000 0.806 42 C N 4.268 123.524 119.300 -0.074 0.000 2.264 42 C HA 0.265 4.725 4.460 0.000 0.000 0.324 42 C C 1.673 176.641 174.990 -0.037 0.000 1.267 42 C CA -0.535 58.458 59.018 -0.042 0.000 1.618 42 C CB -1.125 26.610 27.740 -0.008 0.000 2.278 42 C HN 0.490 nan 8.230 nan 0.000 0.499 43 N N 3.090 121.767 118.700 -0.038 0.000 2.149 43 N HA -0.121 4.619 4.740 0.000 0.000 0.188 43 N C 1.760 177.290 175.510 0.032 0.000 1.019 43 N CA 1.317 54.353 53.050 -0.024 0.000 0.857 43 N CB -0.161 38.315 38.487 -0.019 0.000 0.997 43 N HN 0.667 nan 8.380 nan 0.000 0.426 44 V N 0.991 120.927 119.914 0.035 0.000 2.295 44 V HA -0.183 3.937 4.120 0.000 0.000 0.246 44 V C 1.211 177.351 176.094 0.076 0.000 1.049 44 V CA 1.172 63.507 62.300 0.058 0.000 1.024 44 V CB -0.601 31.248 31.823 0.044 0.000 0.648 44 V HN 0.275 nan 8.190 nan 0.000 0.447 48 G N 1.038 109.975 108.800 0.227 0.000 2.442 48 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 48 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 48 G C 1.613 176.706 174.900 0.321 0.000 1.141 48 G CA 1.767 47.058 45.100 0.319 0.000 0.763 48 G HN 0.834 nan 8.290 nan 0.000 0.554 49 S N -0.102 115.744 115.700 0.244 0.000 2.603 49 S HA 0.176 4.646 4.470 0.000 0.000 0.229 49 S C 1.938 176.619 174.600 0.135 0.000 0.972 49 S CA 0.432 58.755 58.200 0.206 0.000 0.935 49 S CB -0.168 63.163 63.200 0.218 0.000 0.769 49 S HN 0.309 nan 8.310 nan 0.000 0.536 50 L N -0.253 121.029 121.223 0.098 0.000 2.616 50 L HA 0.349 4.689 4.340 0.000 0.000 0.229 50 L C 2.544 179.359 176.870 -0.092 0.000 1.110 50 L CA -0.037 54.785 54.840 -0.030 0.000 0.884 50 L CB -0.033 41.980 42.059 -0.077 0.000 1.115 50 L HN 0.233 nan 8.230 nan 0.000 0.481 51 R N -0.618 119.818 120.500 -0.107 0.000 2.287 51 R HA 0.228 4.568 4.340 0.000 0.000 0.197 51 R C -0.381 175.539 176.300 -0.634 0.000 0.900 51 R CA 0.290 56.149 56.100 -0.401 0.000 1.052 51 R CB 0.638 30.619 30.300 -0.533 0.000 1.117 51 R HN 0.072 nan 8.270 nan 0.000 0.568 52 F N 1.057 120.996 119.950 -0.019 0.000 2.496 52 F HA 0.527 5.054 4.527 -0.000 0.000 0.341 52 F C 0.114 175.883 175.800 -0.051 0.000 1.134 52 F CA -1.021 56.958 58.000 -0.035 0.000 0.968 52 F CB 1.678 40.667 39.000 -0.018 0.000 1.205 52 F HN -0.108 nan 8.300 nan 0.000 0.436 53 A N 4.366 127.212 122.820 0.043 0.000 2.294 53 A HA 0.902 5.222 4.320 0.000 0.000 0.330 53 A C -2.392 175.121 177.584 -0.119 0.000 1.133 53 A CA -1.667 50.353 52.037 -0.028 0.000 0.836 53 A CB 0.503 19.464 19.000 -0.065 0.000 1.190 53 A HN 0.435 nan 8.150 nan 0.000 0.492 54 P HA 0.324 nan 4.420 nan 0.000 0.274 54 P C -2.713 174.298 177.300 -0.482 0.000 1.246 54 P CA -1.202 61.599 63.100 -0.499 0.000 0.795 54 P CB -0.412 31.043 31.700 -0.408 0.000 1.006 55 P HA 0.047 nan 4.420 nan 0.000 0.272 55 P C -0.145 177.006 177.300 -0.249 0.000 1.223 55 P CA 0.290 63.087 63.100 -0.504 0.000 0.784 55 P CB -0.027 31.172 31.700 -0.836 0.000 0.923 56 A N 0.550 123.310 122.820 -0.101 0.000 2.640 56 A HA -0.117 4.203 4.320 0.000 0.000 0.300 56 A C 0.083 177.664 177.584 -0.005 0.000 1.499 56 A CA 1.271 53.314 52.037 0.010 0.000 0.759 56 A CB -2.649 16.444 19.000 0.155 0.000 1.048 56 A HN 0.587 nan 8.150 nan 0.000 0.450 57 T N -0.729 113.794 114.554 -0.052 0.000 3.295 57 T HA 0.635 4.985 4.350 0.000 0.000 0.331 57 T C -0.224 174.437 174.700 -0.065 0.000 1.142 57 T CA 0.161 62.231 62.100 -0.049 0.000 1.078 57 T CB 1.567 70.406 68.868 -0.049 0.000 1.150 57 T HN 1.830 nan 8.240 nan 0.000 0.465 58 A N 3.658 126.435 122.820 -0.073 0.000 2.301 58 A HA 0.854 5.174 4.320 0.000 0.000 0.312 58 A C -0.386 177.148 177.584 -0.084 0.000 1.182 58 A CA -0.663 51.321 52.037 -0.088 0.000 0.826 58 A CB 0.444 19.374 19.000 -0.117 0.000 1.134 58 A HN 0.827 nan 8.150 nan 0.000 0.501 59 L N 2.048 123.231 121.223 -0.068 0.000 2.295 59 L HA 0.403 4.743 4.340 0.000 0.000 0.285 59 L C -0.691 176.157 176.870 -0.037 0.000 1.035 59 L CA -0.600 54.214 54.840 -0.044 0.000 0.806 59 L CB 1.601 43.634 42.059 -0.043 0.000 1.214 59 L HN 0.654 nan 8.230 nan 0.000 0.426 60 D N 2.763 123.172 120.400 0.016 0.000 2.446 60 D HA 0.258 4.898 4.640 0.000 0.000 0.251 60 D C -1.238 175.178 176.300 0.193 0.000 1.137 60 D CA -0.315 53.749 54.000 0.107 0.000 0.890 60 D CB 1.112 42.031 40.800 0.198 0.000 1.071 60 D HN 0.391 nan 8.370 nan 0.000 0.528 61 D N 2.906 123.312 120.400 0.011 0.000 2.256 61 D HA 0.438 5.078 4.640 0.000 0.000 0.246 61 D C -0.290 175.904 176.300 -0.176 0.000 1.042 61 D CA -0.244 53.754 54.000 -0.004 0.000 0.841 61 D CB 1.332 42.031 40.800 -0.169 0.000 1.223 61 D HN 0.305 nan 8.370 nan 0.000 0.470 62 W N 0.458 121.747 121.300 -0.018 0.000 3.062 62 W HA 0.605 5.265 4.660 0.000 0.000 0.336 62 W C -0.808 175.712 176.519 0.002 0.000 1.224 62 W CA -0.741 56.627 57.345 0.037 0.000 1.159 62 W CB 1.394 30.966 29.460 0.188 0.000 1.454 62 W HN 0.011 nan 8.180 nan 0.000 0.569 63 V N 1.614 121.695 119.914 0.279 0.000 2.925 63 V HA 0.683 4.803 4.120 0.000 0.000 0.311 63 V C -1.395 174.755 176.094 0.093 0.000 1.104 63 V CA -1.140 61.242 62.300 0.138 0.000 0.954 63 V CB 2.417 34.261 31.823 0.035 0.000 1.022 63 V HN 0.316 nan 8.190 nan 0.000 0.427 64 V N 5.615 125.509 119.914 -0.033 0.000 2.680 64 V HA 0.798 4.918 4.120 0.000 0.000 0.309 64 V C -0.649 175.339 176.094 -0.176 0.000 1.052 64 V CA -0.515 61.610 62.300 -0.292 0.000 0.908 64 V CB 2.082 33.568 31.823 -0.562 0.000 1.001 64 V HN 1.010 nan 8.190 nan 0.000 0.431 65 R N 3.245 123.622 120.500 -0.205 0.000 2.795 65 R HA 0.764 5.104 4.340 0.000 0.000 0.275 65 R C -1.061 175.167 176.300 -0.120 0.000 0.981 65 R CA -0.610 55.420 56.100 -0.116 0.000 0.917 65 R CB 1.926 32.189 30.300 -0.062 0.000 1.202 65 R HN 0.492 nan 8.270 nan 0.000 0.469 66 S N 0.812 116.460 115.700 -0.087 0.000 2.566 66 S HA 0.482 4.952 4.470 0.000 0.000 0.324 66 S C 0.416 174.984 174.600 -0.055 0.000 1.081 66 S CA 0.169 58.324 58.200 -0.075 0.000 1.105 66 S CB 0.849 64.003 63.200 -0.077 0.000 0.981 66 S HN 1.080 nan 8.310 nan 0.000 0.464 67 G N 3.361 112.135 108.800 -0.044 0.000 2.371 67 G HA2 -0.045 3.915 3.960 0.000 0.000 0.299 67 G HA3 -0.045 3.915 3.960 0.000 0.000 0.299 67 G C 1.040 175.924 174.900 -0.027 0.000 1.014 67 G CA 0.363 45.445 45.100 -0.031 0.000 1.097 67 G HN 2.039 nan 8.290 nan 0.000 0.512 68 G N -1.209 107.575 108.800 -0.027 0.000 2.249 68 G HA2 -0.146 3.814 3.960 0.000 0.000 0.273 68 G HA3 -0.146 3.814 3.960 0.000 0.000 0.273 68 G C 0.214 175.106 174.900 -0.015 0.000 1.036 68 G CA 1.249 46.338 45.100 -0.018 0.000 0.824 68 G HN 1.620 nan 8.290 nan 0.000 0.504 69 R N -0.717 119.769 120.500 -0.022 0.000 2.533 69 R HA 0.507 4.847 4.340 0.000 0.000 0.288 69 R C -0.004 176.290 176.300 -0.011 0.000 1.039 69 R CA -0.773 55.319 56.100 -0.013 0.000 0.909 69 R CB 1.588 31.874 30.300 -0.023 0.000 1.195 69 R HN 0.184 nan 8.270 nan 0.000 0.438 70 V N 5.983 125.911 119.914 0.023 0.000 2.458 70 V HA -0.015 4.106 4.120 0.000 0.000 0.287 70 V C 1.096 177.225 176.094 0.058 0.000 1.009 70 V CA 0.503 62.832 62.300 0.048 0.000 1.091 70 V CB 0.913 32.797 31.823 0.102 0.000 0.960 70 V HN 0.731 nan 8.190 nan 0.000 0.476 71 V N 1.926 121.855 119.914 0.025 0.000 3.477 71 V HA 0.786 4.906 4.120 0.000 0.000 0.297 71 V C 0.671 176.808 176.094 0.071 0.000 1.433 71 V CA 0.666 62.987 62.300 0.035 0.000 1.052 71 V CB 0.037 31.832 31.823 -0.047 0.000 0.895 71 V HN 0.951 nan 8.190 nan 0.000 0.438 72 G N -0.842 108.000 108.800 0.070 0.000 2.488 72 G HA2 0.817 4.777 3.960 0.000 0.000 0.301 72 G HA3 0.817 4.777 3.960 0.000 0.000 0.301 72 G C -1.619 173.365 174.900 0.139 0.000 1.339 72 G CA -0.043 45.114 45.100 0.096 0.000 0.803 72 G HN 1.216 nan 8.290 nan 0.000 0.482 73 A N -1.034 121.892 122.820 0.176 0.000 2.566 73 A HA 0.796 5.117 4.320 0.000 0.000 0.297 73 A C -2.033 175.694 177.584 0.238 0.000 1.059 73 A CA -0.433 51.744 52.037 0.233 0.000 0.691 73 A CB 1.899 21.119 19.000 0.367 0.000 1.282 73 A HN 2.085 nan 8.150 nan 0.000 0.401 74 L N 1.421 122.802 121.223 0.264 0.000 2.438 74 L HA 0.790 5.130 4.340 0.000 0.000 0.270 74 L C -0.724 176.301 176.870 0.258 0.000 0.972 74 L CA -0.114 54.885 54.840 0.264 0.000 0.831 74 L CB 1.698 43.931 42.059 0.291 0.000 1.273 74 L HN 0.745 nan 8.230 nan 0.000 0.405 75 R N 5.910 126.534 120.500 0.206 0.000 2.480 75 R HA 0.742 5.082 4.340 0.000 0.000 0.306 75 R C -1.434 174.950 176.300 0.140 0.000 0.958 75 R CA -0.790 55.410 56.100 0.168 0.000 0.861 75 R CB 1.910 32.297 30.300 0.144 0.000 1.171 75 R HN 0.582 nan 8.270 nan 0.000 0.445 76 L N 1.366 122.665 121.223 0.126 0.000 2.333 76 L HA 0.811 5.151 4.340 0.000 0.000 0.269 76 L C -0.339 176.558 176.870 0.045 0.000 1.010 76 L CA -1.183 53.703 54.840 0.078 0.000 0.818 76 L CB 2.138 44.232 42.059 0.059 0.000 1.306 76 L HN 0.663 nan 8.230 nan 0.000 0.430 77 A N 2.947 125.784 122.820 0.027 0.000 2.332 77 A HA 0.691 5.011 4.320 0.000 0.000 0.300 77 A C -1.130 176.446 177.584 -0.015 0.000 1.153 77 A CA -0.442 51.601 52.037 0.010 0.000 0.764 77 A CB 0.970 19.994 19.000 0.040 0.000 1.174 77 A HN 0.426 nan 8.150 nan 0.000 0.467 78 L N 4.521 125.709 121.223 -0.059 0.000 2.297 78 L HA 0.380 4.720 4.340 0.000 0.000 0.277 78 L C -2.380 174.465 176.870 -0.042 0.000 1.040 78 L CA -2.049 52.744 54.840 -0.077 0.000 0.867 78 L CB 0.393 42.338 42.059 -0.191 0.000 1.244 78 L HN 0.392 nan 8.230 nan 0.000 0.433 79 P HA 0.056 nan 4.420 nan 0.000 0.267 79 P C -0.359 176.946 177.300 0.008 0.000 1.205 79 P CA -0.290 62.820 63.100 0.018 0.000 0.765 79 P CB 0.762 32.488 31.700 0.043 0.000 0.828 80 D N 1.918 122.326 120.400 0.014 0.000 2.506 80 D HA 0.169 4.809 4.640 0.000 0.000 0.234 80 D C 1.750 178.062 176.300 0.021 0.000 1.143 80 D CA 1.750 55.758 54.000 0.014 0.000 0.871 80 D CB -0.030 40.783 40.800 0.022 0.000 1.190 80 D HN 0.675 nan 8.370 nan 0.000 0.459 81 G N 0.961 109.771 108.800 0.015 0.000 2.550 81 G HA2 -0.260 3.700 3.960 0.000 0.000 0.233 81 G HA3 -0.260 3.700 3.960 0.000 0.000 0.233 81 G C 0.560 175.469 174.900 0.014 0.000 1.170 81 G CA 0.526 45.635 45.100 0.015 0.000 0.693 81 G HN 0.935 nan 8.290 nan 0.000 0.512 82 A N 1.348 124.177 122.820 0.015 0.000 2.304 82 A HA 0.695 5.015 4.320 0.000 0.000 0.271 82 A C -0.847 176.745 177.584 0.014 0.000 1.091 82 A CA -0.257 51.789 52.037 0.015 0.000 0.812 82 A CB 0.684 19.695 19.000 0.019 0.000 1.056 82 A HN 0.320 nan 8.150 nan 0.000 0.489 83 P HA 0.173 nan 4.420 nan 0.000 0.254 83 P C -0.311 176.999 177.300 0.017 0.000 1.620 83 P CA 0.287 63.395 63.100 0.015 0.000 1.050 83 P CB 0.212 31.920 31.700 0.013 0.000 1.539 84 T N 0.464 115.028 114.554 0.017 0.000 2.912 84 T HA 0.669 5.019 4.350 0.000 0.000 0.288 84 T C -0.574 174.135 174.700 0.014 0.000 1.030 84 T CA -0.430 61.683 62.100 0.022 0.000 1.020 84 T CB 2.007 70.892 68.868 0.028 0.000 1.056 84 T HN -0.035 nan 8.240 nan 0.000 0.480 85 A N 2.368 125.196 122.820 0.014 0.000 2.311 85 A HA 0.664 4.984 4.320 0.000 0.000 0.306 85 A C -0.133 177.468 177.584 0.028 0.000 1.189 85 A CA -0.723 51.317 52.037 0.005 0.000 0.791 85 A CB 0.768 19.758 19.000 -0.017 0.000 1.172 85 A HN 0.704 nan 8.150 nan 0.000 0.481 86 R N 2.758 123.282 120.500 0.040 0.000 2.265 86 R HA 0.415 4.756 4.340 0.000 0.000 0.314 86 R C -1.052 175.295 176.300 0.078 0.000 1.053 86 R CA -0.276 55.866 56.100 0.070 0.000 0.931 86 R CB 0.842 31.183 30.300 0.069 0.000 1.024 86 R HN 0.472 nan 8.270 nan 0.000 0.457 87 V N 6.231 126.211 119.914 0.110 0.000 2.326 87 V HA -0.004 4.116 4.120 0.000 0.000 0.249 87 V C 0.624 176.789 176.094 0.119 0.000 1.114 87 V CA 0.069 62.444 62.300 0.125 0.000 1.028 87 V CB 0.768 32.704 31.823 0.188 0.000 1.170 87 V HN 0.782 nan 8.190 nan 0.000 0.494 88 D N 2.754 123.218 120.400 0.106 0.000 2.224 88 D HA -0.037 4.603 4.640 0.000 0.000 0.205 88 D C 0.908 177.271 176.300 0.105 0.000 0.965 88 D CA 1.040 55.099 54.000 0.097 0.000 0.852 88 D CB 0.471 41.331 40.800 0.099 0.000 0.947 88 D HN 0.686 nan 8.370 nan 0.000 0.494 89 Q N -0.187 119.693 119.800 0.133 0.000 2.352 89 Q HA 0.456 4.796 4.340 0.000 0.000 0.270 89 Q C -2.127 173.971 176.000 0.164 0.000 1.006 89 Q CA -0.532 55.358 55.803 0.144 0.000 0.880 89 Q CB 1.666 30.521 28.738 0.195 0.000 1.392 89 Q HN 0.058 nan 8.270 nan 0.000 0.401 90 L N 4.988 126.293 121.223 0.137 0.000 2.617 90 L HA 0.547 4.887 4.340 0.000 0.000 0.259 90 L C -2.350 174.555 176.870 0.057 0.000 0.995 90 L CA -0.540 54.388 54.840 0.147 0.000 0.899 90 L CB 1.479 43.671 42.059 0.222 0.000 1.181 90 L HN 0.682 nan 8.230 nan 0.000 0.437 91 L N 5.279 126.542 121.223 0.067 0.000 2.409 91 L HA 0.747 5.087 4.340 0.000 0.000 0.272 91 L C -1.473 175.408 176.870 0.020 0.000 0.980 91 L CA -0.373 54.477 54.840 0.016 0.000 0.826 91 L CB 2.211 44.295 42.059 0.042 0.000 1.268 91 L HN 0.249 nan 8.230 nan 0.000 0.407 92 V N 4.221 124.117 119.914 -0.030 0.000 2.448 92 V HA 0.315 4.435 4.120 0.000 0.000 0.295 92 V C -0.151 175.964 176.094 0.036 0.000 1.025 92 V CA -0.829 61.475 62.300 0.006 0.000 0.859 92 V CB 1.308 33.111 31.823 -0.033 0.000 0.988 92 V HN 0.895 nan 8.190 nan 0.000 0.431 93 H N 8.179 127.236 119.070 -0.023 0.000 3.212 93 H HA -0.069 4.487 4.556 -0.000 0.000 0.292 93 H C -1.415 173.894 175.328 -0.033 0.000 0.922 93 H CA -0.248 55.786 56.048 -0.024 0.000 1.389 93 H CB 1.032 30.784 29.762 -0.017 0.000 1.321 93 H HN 0.429 nan 8.280 nan 0.000 0.563 94 P HA -0.079 nan 4.420 nan 0.000 0.225 94 P C 1.064 178.452 177.300 0.146 0.000 1.148 94 P CA 1.578 64.672 63.100 -0.010 0.000 0.779 94 P CB 0.188 31.823 31.700 -0.110 0.000 0.780 95 G N -0.537 108.553 108.800 0.483 0.000 3.042 95 G HA2 -0.034 3.926 3.960 0.000 0.000 0.212 95 G HA3 -0.034 3.926 3.960 0.000 0.000 0.212 95 G C 1.282 176.251 174.900 0.114 0.000 1.166 95 G CA -0.113 45.144 45.100 0.261 0.000 0.767 95 G HN 0.184 nan 8.290 nan 0.000 0.546 96 R N 0.415 120.996 120.500 0.135 0.000 2.668 96 R HA 0.193 4.533 4.340 0.000 0.000 0.435 96 R C 0.015 176.328 176.300 0.021 0.000 1.059 96 R CA -0.361 55.751 56.100 0.021 0.000 1.073 96 R CB 0.664 30.929 30.300 -0.057 0.000 1.401 96 R HN 0.195 nan 8.270 nan 0.000 0.590 97 R N 0.939 121.453 120.500 0.023 0.000 2.543 97 R HA 0.338 4.678 4.340 0.000 0.000 0.268 97 R C 0.400 176.701 176.300 0.001 0.000 1.067 97 R CA -0.695 55.403 56.100 -0.004 0.000 1.142 97 R CB 0.647 30.933 30.300 -0.024 0.000 1.110 97 R HN -0.040 nan 8.270 nan 0.000 0.549 98 R N 0.237 120.739 120.500 0.003 0.000 3.774 98 R HA -0.151 4.189 4.340 0.000 0.000 0.320 98 R C 0.222 176.536 176.300 0.023 0.000 1.175 98 R CA 0.877 56.989 56.100 0.019 0.000 0.849 98 R CB -1.585 28.723 30.300 0.013 0.000 1.365 98 R HN 0.773 nan 8.270 nan 0.000 0.502 99 R N -0.793 119.720 120.500 0.023 0.000 2.476 99 R HA 0.264 4.604 4.340 0.000 0.000 0.276 99 R C 1.205 177.527 176.300 0.037 0.000 0.941 99 R CA 0.587 56.700 56.100 0.022 0.000 1.088 99 R CB 1.055 31.360 30.300 0.008 0.000 1.216 99 R HN 0.332 nan 8.270 nan 0.000 0.533 100 G N 1.028 109.863 108.800 0.058 0.000 2.192 100 G HA2 -0.226 3.734 3.960 0.000 0.000 0.193 100 G HA3 -0.226 3.734 3.960 0.000 0.000 0.193 100 G C 0.782 175.746 174.900 0.107 0.000 0.999 100 G CA -0.070 45.083 45.100 0.088 0.000 0.659 100 G HN 0.160 nan 8.290 nan 0.000 0.503 101 I N 1.398 122.012 120.570 0.074 0.000 2.127 101 I HA -0.031 4.139 4.170 0.000 0.000 0.241 101 I C 3.073 179.273 176.117 0.139 0.000 1.075 101 I CA 1.841 63.185 61.300 0.073 0.000 1.334 101 I CB -0.641 37.370 38.000 0.018 0.000 1.040 101 I HN 0.259 nan 8.210 nan 0.000 0.405 102 G N 0.759 109.625 108.800 0.111 0.000 2.553 102 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 102 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 102 G C 1.751 176.952 174.900 0.503 0.000 1.195 102 G CA 1.293 46.498 45.100 0.175 0.000 0.779 102 G HN 0.291 nan 8.290 nan 0.000 0.577 103 R N 0.543 121.315 120.500 0.453 0.000 2.112 103 R HA -0.120 4.220 4.340 0.000 0.000 0.242 103 R C 2.952 179.455 176.300 0.338 0.000 1.137 103 R CA 1.892 58.198 56.100 0.343 0.000 0.944 103 R CB -0.519 29.902 30.300 0.201 0.000 0.857 103 R HN 0.336 nan 8.270 nan 0.000 0.435 104 A N 0.965 123.957 122.820 0.286 0.000 1.877 104 A HA -0.154 4.166 4.320 0.000 0.000 0.216 104 A C 2.256 180.068 177.584 0.379 0.000 1.186 104 A CA 1.430 53.653 52.037 0.309 0.000 0.620 104 A CB -0.660 18.537 19.000 0.328 0.000 0.822 104 A HN 0.371 nan 8.150 nan 0.000 0.443 105 L N -1.570 119.902 121.223 0.415 0.000 2.043 105 L HA -0.249 4.092 4.340 0.000 0.000 0.212 105 L C 2.662 179.731 176.870 0.331 0.000 1.075 105 L CA 1.838 56.918 54.840 0.401 0.000 0.752 105 L CB -0.534 41.732 42.059 0.345 0.000 0.891 105 L HN 0.830 nan 8.230 nan 0.000 0.432 106 W N 0.852 122.268 121.300 0.194 0.000 2.436 106 W HA -0.143 4.517 4.660 -0.000 0.000 0.284 106 W C 2.340 178.884 176.519 0.043 0.000 1.225 106 W CA 1.260 58.681 57.345 0.127 0.000 1.271 106 W CB 0.040 29.564 29.460 0.105 0.000 1.114 106 W HN 0.163 nan 8.180 nan 0.000 0.559 107 A N -0.070 122.829 122.820 0.131 0.000 1.902 107 A HA -0.279 4.041 4.320 0.000 0.000 0.217 107 A C 2.029 179.493 177.584 -0.200 0.000 1.181 107 A CA 1.791 53.805 52.037 -0.039 0.000 0.623 107 A CB -1.636 17.394 19.000 0.050 0.000 0.818 107 A HN 0.536 nan 8.150 nan 0.000 0.443 108 H N -0.196 118.672 119.070 -0.337 0.000 2.321 108 H HA -0.108 4.448 4.556 0.000 0.000 0.300 108 H C 2.418 177.464 175.328 -0.470 0.000 1.087 108 H CA 1.500 57.219 56.048 -0.549 0.000 1.319 108 H CB -0.090 29.180 29.762 -0.819 0.000 1.379 108 H HN 0.443 nan 8.280 nan 0.000 0.501 109 A N 1.588 124.195 122.820 -0.355 0.000 1.869 109 A HA -0.266 4.054 4.320 0.000 0.000 0.218 109 A C 2.537 179.835 177.584 -0.476 0.000 1.203 109 A CA 2.110 53.904 52.037 -0.404 0.000 0.638 109 A CB -0.708 18.038 19.000 -0.423 0.000 0.831 109 A HN 0.486 nan 8.150 nan 0.000 0.450 110 R N -0.881 119.268 120.500 -0.585 0.000 2.105 110 R HA -0.167 4.173 4.340 0.000 0.000 0.239 110 R C 2.297 178.404 176.300 -0.323 0.000 1.135 110 R CA 1.581 57.412 56.100 -0.448 0.000 0.967 110 R CB -0.304 29.739 30.300 -0.427 0.000 0.861 110 R HN 0.807 nan 8.270 nan 0.000 0.442 111 E N 0.923 120.907 120.200 -0.361 0.000 2.106 111 E HA -0.131 4.219 4.350 0.000 0.000 0.192 111 E C 1.882 178.261 176.600 -0.369 0.000 0.984 111 E CA 0.743 56.939 56.400 -0.341 0.000 0.806 111 E CB 0.065 29.531 29.700 -0.391 0.000 0.750 111 E HN 0.249 nan 8.360 nan 0.000 0.458 112 L N 0.277 121.226 121.223 -0.456 0.000 2.056 112 L HA -0.133 4.207 4.340 0.000 0.000 0.207 112 L C 2.648 179.447 176.870 -0.119 0.000 1.078 112 L CA 1.058 55.706 54.840 -0.320 0.000 0.749 112 L CB -0.516 41.360 42.059 -0.305 0.000 0.901 112 L HN 0.199 nan 8.230 nan 0.000 0.433 113 A N 0.090 122.830 122.820 -0.134 0.000 1.908 113 A HA -0.253 4.067 4.320 0.000 0.000 0.218 113 A C 2.414 179.964 177.584 -0.057 0.000 1.181 113 A CA 1.870 53.873 52.037 -0.057 0.000 0.627 113 A CB -0.540 18.395 19.000 -0.109 0.000 0.818 113 A HN 0.288 nan 8.150 nan 0.000 0.445 114 R N -0.502 119.924 120.500 -0.123 0.000 2.075 114 R HA -0.102 4.238 4.340 0.000 0.000 0.232 114 R C 2.344 178.573 176.300 -0.118 0.000 1.126 114 R CA 1.653 57.689 56.100 -0.107 0.000 0.963 114 R CB -0.199 30.028 30.300 -0.122 0.000 0.858 114 R HN 0.592 nan 8.270 nan 0.000 0.435 115 K N -0.455 119.827 120.400 -0.195 0.000 2.147 115 K HA -0.159 4.161 4.320 0.000 0.000 0.205 115 K C 0.699 177.150 176.600 -0.247 0.000 1.049 115 K CA 1.275 57.405 56.287 -0.260 0.000 0.936 115 K CB 0.080 32.349 32.500 -0.386 0.000 0.722 115 K HN 0.341 nan 8.250 nan 0.000 0.446 116 H N 1.065 120.099 119.070 -0.061 0.000 2.519 116 H HA 0.063 4.619 4.556 0.000 0.000 0.289 116 H C -0.480 174.828 175.328 -0.033 0.000 1.040 116 H CA 0.224 56.248 56.048 -0.039 0.000 1.165 116 H CB 0.257 29.997 29.762 -0.037 0.000 1.462 116 H HN 0.280 nan 8.280 nan 0.000 0.555 117 D N 0.751 121.179 120.400 0.046 0.000 2.723 117 D HA -0.188 4.452 4.640 0.000 0.000 0.236 117 D C -0.153 176.163 176.300 0.026 0.000 1.138 117 D CA 0.599 54.614 54.000 0.024 0.000 0.676 117 D CB -0.886 39.929 40.800 0.025 0.000 1.069 117 D HN 0.345 nan 8.370 nan 0.000 0.430 118 R N -0.651 119.863 120.500 0.024 0.000 2.445 118 R HA 0.474 4.814 4.340 0.000 0.000 0.308 118 R C 1.771 178.070 176.300 -0.002 0.000 0.961 118 R CA -0.175 55.933 56.100 0.013 0.000 0.862 118 R CB 1.103 31.413 30.300 0.017 0.000 1.144 118 R HN 0.092 nan 8.270 nan 0.000 0.447 119 T N -2.607 111.950 114.554 0.005 0.000 3.035 119 T HA 0.016 4.366 4.350 0.000 0.000 0.259 119 T C 0.838 175.548 174.700 0.015 0.000 1.078 119 T CA 0.668 62.771 62.100 0.006 0.000 1.132 119 T CB 0.089 68.963 68.868 0.010 0.000 0.900 119 T HN 0.596 nan 8.240 nan 0.000 0.480 120 T N 0.021 114.589 114.554 0.023 0.000 2.906 120 T HA 0.729 5.079 4.350 0.000 0.000 0.295 120 T C -1.143 173.584 174.700 0.045 0.000 1.061 120 T CA -1.024 61.105 62.100 0.048 0.000 1.000 120 T CB 1.812 70.722 68.868 0.070 0.000 1.103 120 T HN 0.066 nan 8.240 nan 0.000 0.486 121 L N 2.331 123.600 121.223 0.076 0.000 2.334 121 L HA 0.779 5.119 4.340 0.000 0.000 0.273 121 L C 0.635 177.617 176.870 0.186 0.000 1.013 121 L CA -0.397 54.492 54.840 0.080 0.000 0.816 121 L CB 2.305 44.351 42.059 -0.021 0.000 1.278 121 L HN 1.105 nan 8.230 nan 0.000 0.431 122 T N -0.321 114.341 114.554 0.179 0.000 2.893 122 T HA 0.964 5.315 4.350 0.000 0.000 0.291 122 T C -0.711 174.139 174.700 0.251 0.000 1.028 122 T CA -0.728 61.509 62.100 0.228 0.000 0.995 122 T CB 2.032 70.998 68.868 0.164 0.000 1.051 122 T HN 0.829 nan 8.240 nan 0.000 0.470 123 A N 1.608 124.615 122.820 0.312 0.000 2.572 123 A HA 0.758 5.078 4.320 0.000 0.000 0.295 123 A C -0.295 177.464 177.584 0.293 0.000 1.072 123 A CA -0.962 51.230 52.037 0.259 0.000 0.691 123 A CB 1.603 20.738 19.000 0.226 0.000 1.291 123 A HN 0.835 nan 8.150 nan 0.000 0.404 124 T N 1.580 116.244 114.554 0.184 0.000 2.749 124 T HA 0.530 4.880 4.350 0.000 0.000 0.287 124 T C -0.448 174.230 174.700 -0.035 0.000 0.970 124 T CA -0.163 62.004 62.100 0.111 0.000 0.980 124 T CB 0.742 69.614 68.868 0.008 0.000 0.924 124 T HN 0.526 nan 8.240 nan 0.000 0.456 125 V N 4.294 124.209 119.914 0.001 0.000 2.459 125 V HA 0.356 4.476 4.120 0.000 0.000 0.295 125 V C 0.172 176.279 176.094 0.022 0.000 1.029 125 V CA -0.904 61.353 62.300 -0.071 0.000 0.874 125 V CB 1.953 33.618 31.823 -0.263 0.000 0.985 125 V HN 0.662 nan 8.190 nan 0.000 0.438 126 V N 5.457 125.382 119.914 0.018 0.000 2.455 126 V HA 0.337 4.457 4.120 0.000 0.000 0.273 126 V C 0.287 176.471 176.094 0.149 0.000 1.045 126 V CA 0.061 62.449 62.300 0.148 0.000 0.976 126 V CB 0.453 32.384 31.823 0.179 0.000 0.993 126 V HN 0.969 nan 8.190 nan 0.000 0.475 127 E N 2.365 122.676 120.200 0.186 0.000 2.431 127 E HA 0.505 4.855 4.350 0.000 0.000 0.268 127 E C -0.843 175.829 176.600 0.121 0.000 0.953 127 E CA -0.912 55.575 56.400 0.146 0.000 0.810 127 E CB 1.923 31.723 29.700 0.167 0.000 1.369 127 E HN 0.519 nan 8.360 nan 0.000 0.440 128 S N 0.493 116.239 115.700 0.077 0.000 2.603 128 S HA 0.285 4.755 4.470 0.000 0.000 0.268 128 S C -0.595 174.020 174.600 0.025 0.000 1.317 128 S CA -0.474 57.745 58.200 0.031 0.000 1.012 128 S CB 0.349 63.556 63.200 0.013 0.000 0.926 128 S HN 0.243 nan 8.310 nan 0.000 0.539 129 L N 4.039 125.256 121.223 -0.010 0.000 2.325 129 L HA 0.437 4.777 4.340 0.000 0.000 0.281 129 L C -1.872 174.984 176.870 -0.025 0.000 1.004 129 L CA -2.037 52.794 54.840 -0.014 0.000 0.823 129 L CB 1.157 43.197 42.059 -0.033 0.000 1.236 129 L HN 0.355 nan 8.230 nan 0.000 0.415 130 P HA -0.343 nan 4.420 nan 0.000 0.233 130 P C 1.159 178.445 177.300 -0.023 0.000 1.141 130 P CA 2.459 65.551 63.100 -0.013 0.000 0.951 130 P CB 0.197 31.890 31.700 -0.011 0.000 0.778 131 S N -2.752 112.929 115.700 -0.033 0.000 2.502 131 S HA 0.228 4.698 4.470 0.000 0.000 0.228 131 S C 1.299 175.867 174.600 -0.053 0.000 1.061 131 S CA 0.263 58.441 58.200 -0.036 0.000 0.935 131 S CB -0.919 62.260 63.200 -0.035 0.000 0.809 131 S HN 0.239 nan 8.310 nan 0.000 0.510 132 G N 3.071 111.826 108.800 -0.075 0.000 2.651 132 G HA2 0.498 4.458 3.960 0.000 0.000 0.260 132 G HA3 0.498 4.458 3.960 0.000 0.000 0.260 132 G C -2.616 172.186 174.900 -0.163 0.000 1.216 132 G CA -1.392 43.632 45.100 -0.128 0.000 0.913 132 G HN 0.355 nan 8.290 nan 0.000 0.535 133 P HA 0.217 nan 4.420 nan 0.000 0.265 133 P C 0.151 177.352 177.300 -0.164 0.000 1.193 133 P CA 0.040 63.015 63.100 -0.208 0.000 0.765 133 P CB 0.551 32.076 31.700 -0.290 0.000 0.823 134 A N 4.122 126.892 122.820 -0.084 0.000 2.565 134 A HA 0.047 4.367 4.320 0.000 0.000 0.237 134 A C 0.556 178.121 177.584 -0.030 0.000 1.053 134 A CA 0.273 52.284 52.037 -0.044 0.000 0.755 134 A CB -0.293 18.695 19.000 -0.021 0.000 0.980 134 A HN 0.509 nan 8.150 nan 0.000 0.506 135 Q N 0.919 120.718 119.800 -0.002 0.000 2.248 135 Q HA 0.221 4.561 4.340 0.000 0.000 0.263 135 Q C -0.578 175.443 176.000 0.036 0.000 1.007 135 Q CA -0.781 55.040 55.803 0.030 0.000 0.877 135 Q CB 1.379 30.155 28.738 0.062 0.000 1.315 135 Q HN 0.842 nan 8.270 nan 0.000 0.454 136 D N 2.854 123.279 120.400 0.042 0.000 2.472 136 D HA -0.021 4.619 4.640 0.000 0.000 0.248 136 D C -1.523 174.794 176.300 0.028 0.000 1.174 136 D CA -0.793 53.224 54.000 0.029 0.000 0.883 136 D CB 0.850 41.665 40.800 0.024 0.000 1.149 136 D HN 0.206 nan 8.370 nan 0.000 0.488 137 P HA 0.119 nan 4.420 nan 0.000 0.255 137 P C 1.219 178.529 177.300 0.017 0.000 1.248 137 P CA -0.029 63.089 63.100 0.031 0.000 0.807 137 P CB 0.385 32.105 31.700 0.034 0.000 1.150 138 G N 2.490 111.293 108.800 0.005 0.000 2.446 138 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 138 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 138 G C -0.699 174.191 174.900 -0.017 0.000 1.168 138 G CA 0.783 45.880 45.100 -0.004 0.000 0.771 138 G HN 0.268 nan 8.290 nan 0.000 0.551 139 P HA -0.019 nan 4.420 nan 0.000 0.217 139 P C 2.186 179.395 177.300 -0.152 0.000 1.150 139 P CA 1.825 64.875 63.100 -0.083 0.000 0.832 139 P CB -0.189 31.450 31.700 -0.101 0.000 0.787 140 A N 0.502 123.232 122.820 -0.150 0.000 1.865 140 A HA -0.140 4.180 4.320 0.000 0.000 0.217 140 A C 2.408 179.869 177.584 -0.204 0.000 1.191 140 A CA 2.434 54.330 52.037 -0.236 0.000 0.623 140 A CB -1.607 17.428 19.000 0.058 0.000 0.826 140 A HN 0.199 nan 8.150 nan 0.000 0.444 141 A N -1.322 121.466 122.820 -0.053 0.000 1.902 141 A HA -0.057 4.263 4.320 0.000 0.000 0.217 141 A C 2.073 179.615 177.584 -0.071 0.000 1.181 141 A CA 1.673 53.695 52.037 -0.025 0.000 0.623 141 A CB -0.749 18.258 19.000 0.011 0.000 0.818 141 A HN 0.741 nan 8.150 nan 0.000 0.443 142 F N 1.080 120.905 119.950 -0.209 0.000 2.102 142 F HA -0.093 4.434 4.527 0.000 0.000 0.298 142 F C 2.482 178.048 175.800 -0.391 0.000 1.105 142 F CA 1.267 59.117 58.000 -0.250 0.000 1.239 142 F CB -0.478 38.390 39.000 -0.220 0.000 0.991 142 F HN 0.251 nan 8.300 nan 0.000 0.474 143 A N 0.586 123.090 122.820 -0.527 0.000 1.877 143 A HA -0.084 4.236 4.320 0.000 0.000 0.216 143 A C 2.433 179.658 177.584 -0.599 0.000 1.186 143 A CA 1.980 53.528 52.037 -0.814 0.000 0.620 143 A CB -1.656 16.558 19.000 -1.309 0.000 0.822 143 A HN 0.533 nan 8.150 nan 0.000 0.443 144 A N -0.230 122.392 122.820 -0.331 0.000 1.933 144 A HA 0.344 4.665 4.320 0.000 0.000 0.218 144 A C 1.726 179.162 177.584 -0.248 0.000 1.175 144 A CA 1.461 53.445 52.037 -0.089 0.000 0.628 144 A CB -1.061 17.980 19.000 0.067 0.000 0.814 144 A HN 1.088 nan 8.150 nan 0.000 0.444 148 A N 0.650 123.354 122.820 -0.193 0.000 2.257 148 A HA 0.865 5.185 4.320 0.000 0.000 0.289 148 A C -0.178 177.378 177.584 -0.046 0.000 1.095 148 A CA -0.314 51.767 52.037 0.074 0.000 0.836 148 A CB 0.603 19.704 19.000 0.167 0.000 1.111 148 A HN 0.427 nan 8.150 nan 0.000 0.497 149 H N 0.079 119.320 119.070 0.285 0.000 2.930 149 H HA 0.285 4.842 4.556 0.000 0.000 0.371 149 H C -0.774 174.319 175.328 -0.391 0.000 1.169 149 H CA -0.870 55.133 56.048 -0.076 0.000 1.157 149 H CB 1.240 30.962 29.762 -0.067 0.000 1.789 149 H HN 0.685 nan 8.280 nan 0.000 0.547 150 R N 1.517 121.473 120.500 -0.908 0.000 2.502 150 R HA 0.064 4.404 4.340 0.000 0.000 0.292 150 R C 0.678 176.802 176.300 -0.293 0.000 0.998 150 R CA 0.033 55.593 56.100 -0.901 0.000 1.056 150 R CB 0.416 30.206 30.300 -0.850 0.000 0.939 150 R HN 0.645 nan 8.270 nan 0.000 0.411 151 S N 0.814 116.443 115.700 -0.118 0.000 2.641 151 S HA 0.023 4.493 4.470 0.000 0.000 0.261 151 S C 0.667 175.270 174.600 0.005 0.000 1.257 151 S CA -0.401 57.805 58.200 0.010 0.000 0.983 151 S CB 1.074 64.341 63.200 0.112 0.000 0.990 151 S HN 0.696 nan 8.310 nan 0.000 0.572 152 D N -0.866 119.549 120.400 0.024 0.000 2.340 152 D HA 0.144 4.784 4.640 0.000 0.000 0.217 152 D C 0.334 176.669 176.300 0.059 0.000 1.081 152 D CA -0.344 53.669 54.000 0.022 0.000 0.842 152 D CB -0.707 40.096 40.800 0.005 0.000 0.934 152 D HN 0.567 nan 8.370 nan 0.000 0.511 153 I N 1.918 122.550 120.570 0.104 0.000 2.648 153 I HA 0.122 4.292 4.170 0.000 0.000 0.284 153 I C -1.709 174.534 176.117 0.210 0.000 1.153 153 I CA -1.750 59.638 61.300 0.145 0.000 1.426 153 I CB 0.187 38.279 38.000 0.154 0.000 1.381 153 I HN -0.129 nan 8.210 nan 0.000 0.571 154 P HA 0.104 nan 4.420 nan 0.000 0.269 154 P C -0.381 177.077 177.300 0.263 0.000 1.209 154 P CA -0.284 62.915 63.100 0.165 0.000 0.776 154 P CB 0.611 32.385 31.700 0.122 0.000 0.876 155 A N 2.724 125.628 122.820 0.140 0.000 2.310 155 A HA 0.555 4.875 4.320 0.000 0.000 0.260 155 A C 0.770 178.405 177.584 0.086 0.000 1.112 155 A CA 0.150 52.197 52.037 0.017 0.000 0.804 155 A CB -0.464 18.507 19.000 -0.049 0.000 1.081 155 A HN 0.607 nan 8.150 nan 0.000 0.499 156 G N -0.802 108.011 108.800 0.022 0.000 2.367 156 G HA2 0.506 4.466 3.960 0.000 0.000 0.314 156 G HA3 0.506 4.466 3.960 0.000 0.000 0.314 156 G C -0.450 174.419 174.900 -0.053 0.000 1.130 156 G CA -0.200 44.941 45.100 0.068 0.000 0.864 156 G HN 0.617 nan 8.290 nan 0.000 0.486 157 T N 1.902 116.399 114.554 -0.096 0.000 2.738 157 T HA 0.197 4.547 4.350 0.000 0.000 0.298 157 T C -0.094 174.462 174.700 -0.239 0.000 0.962 157 T CA -0.063 61.958 62.100 -0.131 0.000 0.972 157 T CB 0.008 68.816 68.868 -0.100 0.000 0.928 157 T HN 0.554 nan 8.240 nan 0.000 0.474 158 H N 3.814 122.595 119.070 -0.482 0.000 2.604 158 H HA 0.330 4.886 4.556 0.000 0.000 0.306 158 H C -0.287 174.833 175.328 -0.347 0.000 1.075 158 H CA -0.698 54.930 56.048 -0.699 0.000 1.357 158 H CB 0.681 29.773 29.762 -1.118 0.000 1.426 158 H HN 0.580 nan 8.280 nan 0.000 0.470 159 Q N 4.031 123.556 119.800 -0.459 0.000 2.387 159 Q HA 0.272 4.612 4.340 0.000 0.000 0.273 159 Q C -1.422 174.345 176.000 -0.387 0.000 1.089 159 Q CA -0.731 54.923 55.803 -0.248 0.000 0.824 159 Q CB 2.510 31.196 28.738 -0.087 0.000 1.367 159 Q HN 0.546 nan 8.270 nan 0.000 0.443 160 W N 1.589 122.901 121.300 0.020 0.000 2.785 160 W HA 0.533 5.194 4.660 0.000 0.000 0.333 160 W C -1.263 175.255 176.519 -0.003 0.000 1.062 160 W CA -0.720 56.625 57.345 0.000 0.000 1.233 160 W CB 1.434 30.798 29.460 -0.161 0.000 1.413 160 W HN 0.389 nan 8.180 nan 0.000 0.489 161 L N 4.230 125.509 121.223 0.094 0.000 2.287 161 L HA 0.459 4.799 4.340 0.000 0.000 0.287 161 L C -0.694 176.125 176.870 -0.086 0.000 1.022 161 L CA -0.148 54.525 54.840 -0.278 0.000 0.814 161 L CB 0.824 42.315 42.059 -0.946 0.000 1.217 161 L HN 0.274 nan 8.230 nan 0.000 0.420 162 D N 4.408 124.764 120.400 -0.073 0.000 2.427 162 D HA 0.161 4.801 4.640 0.000 0.000 0.226 162 D C 0.780 177.029 176.300 -0.086 0.000 1.076 162 D CA -0.387 53.569 54.000 -0.073 0.000 0.849 162 D CB 1.144 41.903 40.800 -0.069 0.000 1.052 162 D HN 0.468 nan 8.370 nan 0.000 0.515 163 L N 2.974 124.133 121.223 -0.106 0.000 2.362 163 L HA -0.040 4.300 4.340 0.000 0.000 0.219 163 L C 1.526 178.339 176.870 -0.094 0.000 1.134 163 L CA 1.135 55.908 54.840 -0.111 0.000 0.807 163 L CB -0.421 41.569 42.059 -0.116 0.000 0.927 163 L HN 0.433 nan 8.230 nan 0.000 0.447 164 D N -0.926 119.423 120.400 -0.086 0.000 2.355 164 D HA -0.022 4.618 4.640 0.000 0.000 0.218 164 D C 1.988 178.258 176.300 -0.051 0.000 1.004 164 D CA 0.456 54.413 54.000 -0.072 0.000 0.880 164 D CB 0.376 41.132 40.800 -0.074 0.000 0.911 164 D HN 0.387 nan 8.370 nan 0.000 0.528 165 R N -1.120 119.359 120.500 -0.035 0.000 2.287 165 R HA 0.140 4.480 4.340 0.000 0.000 0.197 165 R C 0.385 176.720 176.300 0.058 0.000 0.900 165 R CA -0.054 56.045 56.100 -0.000 0.000 1.052 165 R CB 0.766 31.064 30.300 -0.002 0.000 1.117 165 R HN 0.058 nan 8.270 nan 0.000 0.568 166 H N 0.083 119.107 119.070 -0.077 0.000 2.974 166 H HA 0.252 4.808 4.556 0.000 0.000 0.366 166 H C -1.929 173.344 175.328 -0.091 0.000 1.155 166 H CA -1.144 54.858 56.048 -0.077 0.000 1.186 166 H CB 1.906 31.621 29.762 -0.079 0.000 1.799 166 H HN -0.158 nan 8.280 nan 0.000 0.541 167 D N 5.719 125.689 120.400 -0.716 0.000 2.404 167 D HA 0.238 4.878 4.640 0.000 0.000 0.267 167 D C -1.967 174.002 176.300 -0.552 0.000 1.194 167 D CA -2.368 51.348 54.000 -0.473 0.000 0.910 167 D CB 1.524 42.159 40.800 -0.274 0.000 1.090 167 D HN 0.360 nan 8.370 nan 0.000 0.511 168 P HA -0.098 nan 4.420 nan 0.000 0.228 168 P C 1.039 178.263 177.300 -0.126 0.000 1.151 168 P CA 0.166 63.147 63.100 -0.198 0.000 0.770 168 P CB 0.536 32.202 31.700 -0.058 0.000 0.786 169 L N -0.906 120.232 121.223 -0.141 0.000 2.592 169 L HA 0.277 4.617 4.340 0.000 0.000 0.227 169 L C 2.425 179.241 176.870 -0.091 0.000 1.127 169 L CA -0.062 54.722 54.840 -0.092 0.000 0.884 169 L CB -1.667 40.342 42.059 -0.083 0.000 1.065 169 L HN -0.106 nan 8.230 nan 0.000 0.457 170 A N -0.384 122.362 122.820 -0.123 0.000 1.927 170 A HA -0.237 4.083 4.320 0.000 0.000 0.220 170 A C 1.691 179.241 177.584 -0.056 0.000 1.185 170 A CA 2.173 54.154 52.037 -0.094 0.000 0.639 170 A CB -0.382 18.552 19.000 -0.109 0.000 0.820 170 A HN 0.398 nan 8.150 nan 0.000 0.451 171 D N -0.882 119.491 120.400 -0.045 0.000 2.328 171 D HA 0.379 5.019 4.640 0.000 0.000 0.221 171 D C 1.117 177.405 176.300 -0.021 0.000 1.072 171 D CA 1.187 55.172 54.000 -0.025 0.000 0.850 171 D CB -0.150 40.642 40.800 -0.013 0.000 0.922 171 D HN 0.709 nan 8.370 nan 0.000 0.516 172 G N -0.057 108.727 108.800 -0.027 0.000 2.796 172 G HA2 -0.233 3.727 3.960 0.000 0.000 0.571 172 G HA3 -0.233 3.727 3.960 0.000 0.000 0.571 172 G C -0.264 174.627 174.900 -0.014 0.000 1.370 172 G CA -0.612 44.475 45.100 -0.020 0.000 0.856 172 G HN 0.110 nan 8.290 nan 0.000 0.538 173 V N 2.597 122.506 119.914 -0.008 0.000 2.583 173 V HA 0.447 4.567 4.120 0.000 0.000 0.287 173 V C -0.886 175.209 176.094 0.002 0.000 1.051 173 V CA -0.481 61.818 62.300 -0.002 0.000 1.010 173 V CB 1.023 32.846 31.823 0.001 0.000 0.988 173 V HN 0.802 nan 8.190 nan 0.000 0.478 174 P HA 0.343 nan 4.420 nan 0.000 0.273 174 P C -0.470 176.837 177.300 0.011 0.000 1.250 174 P CA -0.383 62.722 63.100 0.008 0.000 0.793 174 P CB 0.403 32.109 31.700 0.010 0.000 1.011 175 A N 0.651 123.480 122.820 0.015 0.000 2.445 175 A HA 0.285 4.605 4.320 0.000 0.000 0.242 175 A C -0.024 177.574 177.584 0.023 0.000 1.075 175 A CA -0.351 51.697 52.037 0.020 0.000 0.777 175 A CB -0.194 18.819 19.000 0.023 0.000 1.013 175 A HN 0.356 nan 8.150 nan 0.000 0.493 176 V N 4.665 124.596 119.914 0.029 0.000 2.530 176 V HA 0.277 4.397 4.120 0.000 0.000 0.282 176 V C -1.548 174.580 176.094 0.057 0.000 1.048 176 V CA -0.879 61.444 62.300 0.038 0.000 0.997 176 V CB 0.709 32.562 31.823 0.050 0.000 0.987 176 V HN 0.919 nan 8.190 nan 0.000 0.477 177 P HA 0.329 nan 4.420 nan 0.000 0.276 177 P C -0.391 177.002 177.300 0.156 0.000 1.244 177 P CA -0.383 62.768 63.100 0.085 0.000 0.801 177 P CB 0.758 32.482 31.700 0.040 0.000 1.006 178 A N 1.010 123.901 122.820 0.118 0.000 2.587 178 A HA 0.364 4.685 4.320 0.000 0.000 0.235 178 A C 1.481 179.129 177.584 0.107 0.000 1.044 178 A CA 0.946 53.038 52.037 0.091 0.000 0.754 178 A CB -1.426 17.610 19.000 0.060 0.000 0.968 178 A HN 0.994 nan 8.150 nan 0.000 0.509 179 G N 0.485 109.277 108.800 -0.013 0.000 2.217 179 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 179 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 179 G C -0.023 174.645 174.900 -0.388 0.000 0.990 179 G CA 0.640 45.602 45.100 -0.230 0.000 0.627 179 G HN 0.923 nan 8.290 nan 0.000 0.522 180 Y N 0.912 121.183 120.300 -0.049 0.000 2.549 180 Y HA 0.747 5.297 4.550 0.000 0.000 0.339 180 Y C 0.630 176.516 175.900 -0.023 0.000 1.053 180 Y CA -0.341 57.742 58.100 -0.027 0.000 1.105 180 Y CB 2.356 40.812 38.460 -0.006 0.000 1.258 180 Y HN 0.168 nan 8.280 nan 0.000 0.478 181 S N 1.241 117.025 115.700 0.139 0.000 2.627 181 S HA 0.681 5.151 4.470 0.000 0.000 0.283 181 S C -1.361 173.292 174.600 0.088 0.000 1.127 181 S CA -0.953 57.298 58.200 0.086 0.000 0.863 181 S CB 1.535 64.764 63.200 0.047 0.000 1.121 181 S HN 0.416 nan 8.310 nan 0.000 0.479 182 L N 2.010 123.267 121.223 0.057 0.000 2.325 182 L HA 0.799 5.139 4.340 0.000 0.000 0.278 182 L C -0.485 176.409 176.870 0.039 0.000 1.023 182 L CA -0.893 53.970 54.840 0.038 0.000 0.811 182 L CB 1.625 43.691 42.059 0.012 0.000 1.249 182 L HN 0.578 nan 8.230 nan 0.000 0.431 183 V N -0.759 119.182 119.914 0.045 0.000 3.074 183 V HA 0.915 5.035 4.120 0.000 0.000 0.314 183 V C -0.278 175.835 176.094 0.031 0.000 1.117 183 V CA -0.484 61.869 62.300 0.088 0.000 1.014 183 V CB 1.945 33.898 31.823 0.216 0.000 1.057 183 V HN 0.852 nan 8.190 nan 0.000 0.438 184 T N -0.994 113.594 114.554 0.056 0.000 2.883 184 T HA 0.924 5.274 4.350 0.000 0.000 0.296 184 T C -1.069 173.802 174.700 0.286 0.000 1.117 184 T CA -0.277 61.797 62.100 -0.043 0.000 1.006 184 T CB 2.128 70.735 68.868 -0.434 0.000 1.191 184 T HN 2.087 nan 8.240 nan 0.000 0.508 185 W N -0.938 120.483 121.300 0.202 0.000 2.937 185 W HA 0.787 5.447 4.660 0.000 0.000 0.360 185 W C -0.147 176.551 176.519 0.297 0.000 1.215 185 W CA -0.752 56.710 57.345 0.195 0.000 1.183 185 W CB 0.489 30.019 29.460 0.117 0.000 1.458 185 W HN 0.961 nan 8.180 nan 0.000 0.574 186 G N -0.121 108.975 108.800 0.492 0.000 3.392 186 G HA2 0.359 4.319 3.960 0.000 0.000 0.188 186 G HA3 0.359 4.319 3.960 0.000 0.000 0.188 186 G C 0.852 175.953 174.900 0.335 0.000 1.485 186 G CA 0.358 45.609 45.100 0.252 0.000 0.943 186 G HN 1.021 nan 8.290 nan 0.000 0.627 187 T N -1.113 113.525 114.554 0.139 0.000 2.881 187 T HA 0.047 4.397 4.350 0.000 0.000 0.270 187 T C 0.938 175.732 174.700 0.156 0.000 1.068 187 T CA 0.771 62.957 62.100 0.144 0.000 1.131 187 T CB -0.114 68.776 68.868 0.037 0.000 0.871 187 T HN 0.044 nan 8.240 nan 0.000 0.479 188 I N 2.430 123.073 120.570 0.122 0.000 2.362 188 I HA 0.287 4.458 4.170 0.000 0.000 0.289 188 I C 0.031 176.084 176.117 -0.107 0.000 0.994 188 I CA -0.874 60.437 61.300 0.019 0.000 1.158 188 I CB 0.968 38.963 38.000 -0.009 0.000 1.315 188 I HN 0.053 nan 8.210 nan 0.000 0.451 189 T N 8.460 122.869 114.554 -0.242 0.000 2.867 189 T HA 0.141 4.491 4.350 0.000 0.000 0.297 189 T C -2.170 172.226 174.700 -0.506 0.000 0.989 189 T CA -0.491 61.242 62.100 -0.612 0.000 1.159 189 T CB -0.060 68.541 68.868 -0.445 0.000 0.928 189 T HN 0.328 nan 8.240 nan 0.000 0.538 190 P HA 0.137 nan 4.420 nan 0.000 0.269 190 P C 0.555 177.633 177.300 -0.370 0.000 1.209 190 P CA -0.340 62.527 63.100 -0.388 0.000 0.776 190 P CB 0.548 32.022 31.700 -0.378 0.000 0.876 191 D N 1.761 121.999 120.400 -0.270 0.000 2.172 191 D HA -0.225 4.415 4.640 0.000 0.000 0.196 191 D C 1.421 177.554 176.300 -0.278 0.000 0.999 191 D CA 1.669 55.535 54.000 -0.223 0.000 0.856 191 D CB -0.338 40.362 40.800 -0.166 0.000 0.934 191 D HN 0.666 nan 8.370 nan 0.000 0.453 192 E N -0.790 119.158 120.200 -0.420 0.000 2.482 192 E HA -0.108 4.242 4.350 0.000 0.000 0.196 192 E C 1.038 177.378 176.600 -0.434 0.000 1.047 192 E CA 0.483 56.618 56.400 -0.442 0.000 0.869 192 E CB -0.343 29.035 29.700 -0.537 0.000 0.836 192 E HN 0.464 nan 8.360 nan 0.000 0.520 193 Y N -0.214 119.917 120.300 -0.281 0.000 2.467 193 Y HA 0.406 4.956 4.550 0.000 0.000 0.250 193 Y C 2.277 177.998 175.900 -0.298 0.000 1.155 193 Y CA -0.236 57.666 58.100 -0.330 0.000 1.249 193 Y CB 0.656 38.749 38.460 -0.611 0.000 1.146 193 Y HN 0.188 nan 8.280 nan 0.000 0.524 194 A N -0.055 122.684 122.820 -0.134 0.000 1.872 194 A HA -0.087 4.233 4.320 0.000 0.000 0.214 194 A C 2.151 179.708 177.584 -0.045 0.000 1.187 194 A CA 1.459 53.428 52.037 -0.113 0.000 0.614 194 A CB -0.888 18.046 19.000 -0.109 0.000 0.826 194 A HN 0.193 nan 8.150 nan 0.000 0.442 195 V N 0.629 120.525 119.914 -0.030 0.000 2.261 195 V HA -0.147 3.973 4.120 0.000 0.000 0.246 195 V C -0.135 175.977 176.094 0.029 0.000 1.047 195 V CA 2.491 64.793 62.300 0.003 0.000 1.015 195 V CB -1.547 30.277 31.823 0.002 0.000 0.642 195 V HN 0.349 nan 8.190 nan 0.000 0.446 196 P HA -0.153 nan 4.420 nan 0.000 0.216 196 P C 1.945 179.289 177.300 0.073 0.000 1.157 196 P CA 1.524 64.674 63.100 0.082 0.000 0.880 196 P CB -0.109 31.664 31.700 0.122 0.000 0.791 197 V N 0.361 120.276 119.914 0.002 0.000 2.261 197 V HA -0.265 3.855 4.120 0.000 0.000 0.246 197 V C 2.583 178.716 176.094 0.064 0.000 1.047 197 V CA 2.629 64.900 62.300 -0.048 0.000 1.015 197 V CB -1.687 30.013 31.823 -0.205 0.000 0.642 197 V HN 0.287 nan 8.190 nan 0.000 0.446 198 S N -0.313 115.416 115.700 0.048 0.000 2.419 198 S HA -0.179 4.291 4.470 0.000 0.000 0.233 198 S C 1.591 176.235 174.600 0.075 0.000 1.016 198 S CA 1.563 59.806 58.200 0.072 0.000 0.974 198 S CB -0.389 62.845 63.200 0.057 0.000 0.786 198 S HN 0.757 nan 8.310 nan 0.000 0.492 199 E N 0.091 120.338 120.200 0.078 0.000 2.474 199 E HA 0.218 4.568 4.350 0.000 0.000 0.195 199 E C 0.898 177.558 176.600 0.100 0.000 1.039 199 E CA -0.261 56.185 56.400 0.077 0.000 0.881 199 E CB -0.006 29.739 29.700 0.074 0.000 0.970 199 E HN 0.283 nan 8.360 nan 0.000 0.486 200 L N 1.180 122.485 121.223 0.136 0.000 2.551 200 L HA -0.140 4.200 4.340 0.000 0.000 0.230 200 L C 0.565 177.487 176.870 0.087 0.000 1.163 200 L CA 1.258 56.196 54.840 0.165 0.000 0.826 200 L CB -0.727 41.487 42.059 0.257 0.000 0.943 200 L HN 0.076 nan 8.230 nan 0.000 0.452 201 E N -1.216 119.025 120.200 0.067 0.000 2.365 201 E HA -0.243 4.107 4.350 0.000 0.000 0.237 201 E C -0.605 176.005 176.600 0.016 0.000 1.238 201 E CA 0.631 57.048 56.400 0.029 0.000 0.718 201 E CB -1.058 28.644 29.700 0.004 0.000 1.218 201 E HN 0.294 nan 8.360 nan 0.000 0.387 212 A N 0.166 122.989 122.820 0.005 0.000 2.238 212 A HA 0.450 4.771 4.320 0.000 0.000 0.210 212 A C 1.441 179.029 177.584 0.007 0.000 1.179 212 A CA 0.659 52.699 52.037 0.005 0.000 0.827 212 A CB -0.638 18.364 19.000 0.003 0.000 0.856 212 A HN 0.917 nan 8.150 nan 0.000 0.488 213 A N -0.319 122.505 122.820 0.007 0.000 2.292 213 A HA -0.130 4.190 4.320 0.000 0.000 0.205 213 A C 1.736 179.326 177.584 0.011 0.000 1.243 213 A CA 1.149 53.191 52.037 0.008 0.000 0.783 213 A CB -0.597 18.405 19.000 0.004 0.000 0.760 213 A HN 0.686 nan 8.150 nan 0.000 0.498 214 Q N -0.594 119.213 119.800 0.011 0.000 2.123 214 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 214 Q C 1.489 177.501 176.000 0.020 0.000 0.966 214 Q CA 1.311 57.122 55.803 0.014 0.000 0.845 214 Q CB -0.011 28.733 28.738 0.010 0.000 0.907 214 Q HN 0.690 nan 8.270 nan 0.000 0.439 215 E N -0.135 120.076 120.200 0.018 0.000 2.274 215 E HA -0.100 4.250 4.350 0.000 0.000 0.194 215 E C 2.034 178.659 176.600 0.041 0.000 0.996 215 E CA 0.623 57.037 56.400 0.023 0.000 0.840 215 E CB 0.081 29.790 29.700 0.015 0.000 0.772 215 E HN 0.195 nan 8.360 nan 0.000 0.491 216 V N 1.531 121.470 119.914 0.041 0.000 2.323 216 V HA -0.203 3.917 4.120 0.000 0.000 0.244 216 V C 2.414 178.561 176.094 0.090 0.000 1.041 216 V CA 1.536 63.872 62.300 0.060 0.000 1.025 216 V CB -0.409 31.436 31.823 0.037 0.000 0.656 216 V HN 0.171 nan 8.190 nan 0.000 0.451 217 R N -0.234 120.299 120.500 0.055 0.000 2.073 217 R HA -0.152 4.188 4.340 0.000 0.000 0.234 217 R C 2.425 178.802 176.300 0.129 0.000 1.134 217 R CA 1.977 58.117 56.100 0.066 0.000 0.952 217 R CB -0.866 29.451 30.300 0.029 0.000 0.850 217 R HN 0.431 nan 8.270 nan 0.000 0.433 218 T N 0.227 114.830 114.554 0.083 0.000 2.788 218 T HA -0.154 4.196 4.350 0.000 0.000 0.268 218 T C 1.903 176.657 174.700 0.090 0.000 1.044 218 T CA 1.753 63.894 62.100 0.069 0.000 1.139 218 T CB -0.162 68.723 68.868 0.027 0.000 0.867 218 T HN 0.245 nan 8.240 nan 0.000 0.454 219 S N -0.521 115.239 115.700 0.101 0.000 2.395 219 S HA -0.045 4.425 4.470 0.000 0.000 0.225 219 S C 1.762 176.434 174.600 0.119 0.000 1.027 219 S CA 0.481 58.733 58.200 0.087 0.000 0.965 219 S CB -0.441 62.800 63.200 0.069 0.000 0.812 219 S HN 0.579 nan 8.310 nan 0.000 0.482 220 Y N 2.351 122.681 120.300 0.050 0.000 2.030 220 Y HA -0.168 4.382 4.550 0.000 0.000 0.274 220 Y C 2.535 178.519 175.900 0.141 0.000 1.153 220 Y CA 1.836 59.984 58.100 0.080 0.000 1.115 220 Y CB -1.055 37.465 38.460 0.100 0.000 0.969 220 Y HN 0.313 nan 8.280 nan 0.000 0.488 221 A N 0.556 123.599 122.820 0.372 0.000 1.903 221 A HA -0.342 3.978 4.320 0.000 0.000 0.219 221 A C 2.375 180.059 177.584 0.166 0.000 1.191 221 A CA 2.357 54.566 52.037 0.286 0.000 0.638 221 A CB -1.039 18.080 19.000 0.200 0.000 0.823 221 A HN 0.609 nan 8.150 nan 0.000 0.451 222 R N -0.550 120.006 120.500 0.093 0.000 2.120 222 R HA -0.181 4.159 4.340 0.000 0.000 0.234 222 R C 2.306 178.621 176.300 0.025 0.000 1.123 222 R CA 1.800 57.927 56.100 0.046 0.000 0.975 222 R CB -0.269 30.043 30.300 0.021 0.000 0.866 222 R HN 0.752 nan 8.270 nan 0.000 0.446 223 Q N -0.816 118.969 119.800 -0.026 0.000 2.083 223 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 223 Q C 1.893 177.821 176.000 -0.121 0.000 0.969 223 Q CA 1.322 57.060 55.803 -0.107 0.000 0.838 223 Q CB -0.098 28.508 28.738 -0.219 0.000 0.900 223 Q HN 0.264 nan 8.270 nan 0.000 0.436 224 F N 1.716 121.595 119.950 -0.119 0.000 2.120 224 F HA -0.218 4.309 4.527 0.000 0.000 0.300 224 F C 2.065 177.857 175.800 -0.014 0.000 1.095 224 F CA 1.555 59.518 58.000 -0.061 0.000 1.249 224 F CB -0.126 38.856 39.000 -0.030 0.000 0.995 224 F HN 0.108 nan 8.300 nan 0.000 0.480 225 E N -0.868 119.446 120.200 0.191 0.000 2.072 225 E HA -0.116 4.235 4.350 0.000 0.000 0.191 225 E C 1.280 177.909 176.600 0.048 0.000 0.985 225 E CA 1.295 57.770 56.400 0.124 0.000 0.801 225 E CB -0.328 29.426 29.700 0.089 0.000 0.750 225 E HN 0.404 nan 8.360 nan 0.000 0.452 229 V N 1.163 121.003 119.914 -0.123 0.000 2.407 229 V HA -0.137 3.984 4.120 0.000 0.000 0.248 229 V C 2.222 178.135 176.094 -0.301 0.000 1.055 229 V CA 2.491 64.695 62.300 -0.159 0.000 1.049 229 V CB -0.603 31.143 31.823 -0.129 0.000 0.662 229 V HN 0.612 nan 8.190 nan 0.000 0.455 230 G N -0.221 108.214 108.800 -0.608 0.000 2.432 230 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 230 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 230 G C 1.606 176.138 174.900 -0.614 0.000 1.135 230 G CA 0.251 44.589 45.100 -1.270 0.000 0.767 230 G HN 0.460 nan 8.290 nan 0.000 0.550 231 R N -0.012 120.312 120.500 -0.293 0.000 2.335 231 R HA 0.256 4.596 4.340 0.000 0.000 0.223 231 R C 1.557 177.842 176.300 -0.025 0.000 0.940 231 R CA 0.391 56.464 56.100 -0.046 0.000 1.086 231 R CB 0.082 30.400 30.300 0.030 0.000 1.073 231 R HN 0.326 nan 8.270 nan 0.000 0.504 232 G N 1.687 110.446 108.800 -0.068 0.000 2.160 232 G HA2 -0.338 3.622 3.960 0.000 0.000 0.251 232 G HA3 -0.338 3.622 3.960 0.000 0.000 0.251 232 G C -0.145 174.747 174.900 -0.014 0.000 1.008 232 G CA -0.086 44.996 45.100 -0.030 0.000 0.724 232 G HN 0.297 nan 8.290 nan 0.000 0.514 233 R N -0.410 120.077 120.500 -0.021 0.000 2.349 233 R HA 0.617 4.957 4.340 0.000 0.000 0.299 233 R C 0.770 177.049 176.300 -0.035 0.000 1.027 233 R CA -0.674 55.422 56.100 -0.006 0.000 0.958 233 R CB 0.860 31.169 30.300 0.014 0.000 1.047 233 R HN 0.251 nan 8.270 nan 0.000 0.468 234 R N 0.809 121.280 120.500 -0.049 0.000 2.543 234 R HA 0.631 4.971 4.340 0.000 0.000 0.268 234 R C -0.854 175.319 176.300 -0.212 0.000 1.067 234 R CA -0.015 55.995 56.100 -0.151 0.000 1.142 234 R CB 1.498 31.708 30.300 -0.150 0.000 1.110 234 R HN 0.735 nan 8.270 nan 0.000 0.549 235 A N 1.082 123.642 122.820 -0.433 0.000 2.594 235 A HA 0.589 4.909 4.320 0.000 0.000 0.295 235 A C -1.926 175.204 177.584 -0.755 0.000 1.071 235 A CA -0.576 51.228 52.037 -0.388 0.000 0.685 235 A CB 1.117 20.072 19.000 -0.074 0.000 1.285 235 A HN 0.622 nan 8.150 nan 0.000 0.405 236 Y N 0.620 120.730 120.300 -0.315 0.000 2.346 236 Y HA 0.583 5.133 4.550 -0.000 0.000 0.332 236 Y C -0.181 175.465 175.900 -0.423 0.000 0.985 236 Y CA -0.272 57.633 58.100 -0.325 0.000 1.112 236 Y CB 1.999 40.150 38.460 -0.515 0.000 1.170 236 Y HN 0.790 nan 8.280 nan 0.000 0.447 237 H N 0.383 119.393 119.070 -0.100 0.000 2.524 237 H HA 0.697 5.253 4.556 0.000 0.000 0.353 237 H C -0.686 174.398 175.328 -0.407 0.000 1.136 237 H CA -0.844 54.929 56.048 -0.458 0.000 1.193 237 H CB 1.911 30.853 29.762 -1.366 0.000 1.558 237 H HN 0.497 nan 8.280 nan 0.000 0.515 238 T N 1.694 116.117 114.554 -0.218 0.000 2.861 238 T HA 0.604 4.954 4.350 0.000 0.000 0.287 238 T C 0.204 174.801 174.700 -0.172 0.000 1.003 238 T CA -0.891 61.094 62.100 -0.191 0.000 0.977 238 T CB 1.532 70.373 68.868 -0.046 0.000 0.996 238 T HN 0.784 nan 8.240 nan 0.000 0.448 239 G N 0.753 109.474 108.800 -0.131 0.000 2.481 239 G HA2 0.691 4.651 3.960 0.000 0.000 0.315 239 G HA3 0.691 4.651 3.960 0.000 0.000 0.315 239 G C -1.153 173.765 174.900 0.030 0.000 1.231 239 G CA -0.899 44.207 45.100 0.010 0.000 0.968 239 G HN 0.931 nan 8.290 nan 0.000 0.482 240 A N 0.822 123.677 122.820 0.059 0.000 2.271 240 A HA 0.697 5.017 4.320 0.000 0.000 0.317 240 A C -0.475 177.182 177.584 0.121 0.000 1.245 240 A CA -0.472 51.617 52.037 0.086 0.000 0.857 240 A CB 1.254 20.285 19.000 0.051 0.000 1.175 240 A HN 0.807 nan 8.150 nan 0.000 0.512 241 V N 3.509 123.509 119.914 0.142 0.000 2.513 241 V HA 0.239 4.359 4.120 0.000 0.000 0.299 241 V C 0.204 176.344 176.094 0.076 0.000 1.035 241 V CA -0.576 61.785 62.300 0.102 0.000 0.889 241 V CB 1.593 33.468 31.823 0.086 0.000 0.988 241 V HN 0.934 nan 8.190 nan 0.000 0.440 242 H N 4.521 123.500 119.070 -0.152 0.000 2.872 242 H HA 0.146 4.702 4.556 0.000 0.000 0.273 242 H C 0.397 175.574 175.328 -0.252 0.000 1.205 242 H CA -0.546 55.254 56.048 -0.413 0.000 1.342 242 H CB 0.782 30.312 29.762 -0.387 0.000 1.469 242 H HN 0.763 nan 8.280 nan 0.000 0.487 243 D N 4.302 124.411 120.400 -0.486 0.000 2.133 243 D HA -0.195 4.445 4.640 0.000 0.000 0.192 243 D C 1.973 178.087 176.300 -0.309 0.000 1.001 243 D CA 1.589 55.404 54.000 -0.309 0.000 0.844 243 D CB -0.130 40.517 40.800 -0.255 0.000 0.944 243 D HN 0.714 nan 8.370 nan 0.000 0.447 244 A N 0.305 122.827 122.820 -0.496 0.000 2.070 244 A HA -0.123 4.197 4.320 0.000 0.000 0.220 244 A C 2.158 179.678 177.584 -0.106 0.000 1.159 244 A CA 2.301 54.174 52.037 -0.274 0.000 0.656 244 A CB -0.415 18.423 19.000 -0.270 0.000 0.800 244 A HN 0.411 nan 8.150 nan 0.000 0.453 245 T N -6.195 108.343 114.554 -0.026 0.000 3.003 245 T HA 0.432 4.782 4.350 0.000 0.000 0.261 245 T C 1.414 176.148 174.700 0.055 0.000 1.003 245 T CA 1.013 63.164 62.100 0.085 0.000 0.917 245 T CB 0.334 69.326 68.868 0.206 0.000 1.084 245 T HN 1.611 nan 8.240 nan 0.000 0.522 246 G N 1.739 110.553 108.800 0.022 0.000 2.189 246 G HA2 -0.134 3.826 3.960 0.000 0.000 0.267 246 G HA3 -0.134 3.826 3.960 0.000 0.000 0.267 246 G C 0.415 175.362 174.900 0.078 0.000 0.975 246 G CA 0.081 45.206 45.100 0.041 0.000 0.644 246 G HN 1.270 nan 8.290 nan 0.000 0.537 247 A N -0.350 122.515 122.820 0.076 0.000 2.407 247 A HA 0.659 4.979 4.320 0.000 0.000 0.248 247 A C 0.383 177.976 177.584 0.015 0.000 1.082 247 A CA 0.137 52.201 52.037 0.044 0.000 0.785 247 A CB 0.713 19.717 19.000 0.006 0.000 1.020 247 A HN 1.443 nan 8.150 nan 0.000 0.489 248 L N 2.955 124.201 121.223 0.039 0.000 2.295 248 L HA 0.502 4.842 4.340 0.000 0.000 0.288 248 L C 1.109 177.981 176.870 0.003 0.000 1.079 248 L CA 0.705 55.561 54.840 0.027 0.000 0.830 248 L CB 0.479 42.563 42.059 0.041 0.000 1.200 248 L HN 0.753 nan 8.230 nan 0.000 0.438 249 A N 3.815 126.597 122.820 -0.063 0.000 2.016 249 A HA 0.569 4.889 4.320 0.000 0.000 0.217 249 A C 0.982 178.638 177.584 0.120 0.000 1.162 249 A CA 0.912 52.871 52.037 -0.130 0.000 0.662 249 A CB -0.431 18.448 19.000 -0.203 0.000 0.812 249 A HN 0.881 nan 8.150 nan 0.000 0.450 250 G N -2.339 106.544 108.800 0.139 0.000 2.519 250 G HA2 0.507 4.467 3.960 0.000 0.000 0.292 250 G HA3 0.507 4.467 3.960 0.000 0.000 0.292 250 G C -1.052 174.006 174.900 0.263 0.000 1.507 250 G CA -0.059 45.154 45.100 0.189 0.000 0.806 250 G HN 0.929 nan 8.290 nan 0.000 0.523 251 Y N -1.719 118.616 120.300 0.059 0.000 2.728 251 Y HA 0.901 5.451 4.550 0.000 0.000 0.330 251 Y C -0.508 175.404 175.900 0.019 0.000 1.234 251 Y CA -1.127 56.986 58.100 0.023 0.000 1.070 251 Y CB 1.604 40.111 38.460 0.078 0.000 1.300 251 Y HN 0.880 nan 8.280 nan 0.000 0.467 252 T N 0.855 115.321 114.554 -0.147 0.000 2.853 252 T HA 0.704 5.054 4.350 0.000 0.000 0.311 252 T C -1.511 173.153 174.700 -0.059 0.000 1.307 252 T CA -0.064 61.915 62.100 -0.201 0.000 1.019 252 T CB 1.112 69.909 68.868 -0.119 0.000 1.264 252 T HN 1.399 nan 8.240 nan 0.000 0.497 253 S N 0.903 116.540 115.700 -0.104 0.000 2.651 253 S HA 0.896 5.367 4.470 0.000 0.000 0.279 253 S C -1.653 172.855 174.600 -0.153 0.000 1.148 253 S CA -0.654 57.408 58.200 -0.230 0.000 0.837 253 S CB 1.707 64.724 63.200 -0.306 0.000 1.138 253 S HN 0.658 nan 8.310 nan 0.000 0.478 254 V N 1.100 120.915 119.914 -0.164 0.000 2.733 254 V HA 0.716 4.836 4.120 0.000 0.000 0.306 254 V C -0.386 175.699 176.094 -0.015 0.000 1.084 254 V CA -0.552 61.724 62.300 -0.040 0.000 0.905 254 V CB 1.951 33.782 31.823 0.013 0.000 1.010 254 V HN 1.005 nan 8.190 nan 0.000 0.424 255 S N 3.754 119.465 115.700 0.018 0.000 2.509 255 S HA 0.661 5.131 4.470 0.000 0.000 0.297 255 S C -0.740 173.905 174.600 0.076 0.000 1.118 255 S CA -0.615 57.602 58.200 0.028 0.000 1.074 255 S CB 1.060 64.282 63.200 0.037 0.000 1.038 255 S HN 0.615 nan 8.310 nan 0.000 0.498 256 K N 3.057 123.501 120.400 0.073 0.000 2.463 256 K HA 0.317 4.638 4.320 0.000 0.000 0.255 256 K C -0.427 176.220 176.600 0.079 0.000 0.942 256 K CA -0.412 55.939 56.287 0.108 0.000 0.814 256 K CB 1.486 34.088 32.500 0.170 0.000 1.122 256 K HN 0.881 nan 8.250 nan 0.000 0.425 257 T N 0.118 114.725 114.554 0.088 0.000 2.882 257 T HA 0.100 4.450 4.350 0.000 0.000 0.287 257 T C 1.399 176.136 174.700 0.061 0.000 1.014 257 T CA -0.239 61.900 62.100 0.065 0.000 1.049 257 T CB 0.919 69.825 68.868 0.062 0.000 1.001 257 T HN 0.467 nan 8.240 nan 0.000 0.525 258 T N 1.857 116.438 114.554 0.044 0.000 2.699 258 T HA 0.072 4.422 4.350 0.000 0.000 0.268 258 T C 1.240 175.968 174.700 0.047 0.000 1.036 258 T CA 1.625 63.750 62.100 0.042 0.000 1.147 258 T CB -0.800 68.087 68.868 0.032 0.000 0.862 258 T HN 0.918 nan 8.240 nan 0.000 0.446 259 G N 0.057 108.883 108.800 0.042 0.000 2.557 259 G HA2 0.439 4.399 3.960 0.000 0.000 0.292 259 G HA3 0.439 4.399 3.960 0.000 0.000 0.292 259 G C -0.450 174.489 174.900 0.065 0.000 1.237 259 G CA -0.831 44.292 45.100 0.039 0.000 0.978 259 G HN 0.526 nan 8.290 nan 0.000 0.498 260 N N -0.248 118.495 118.700 0.072 0.000 2.608 260 N HA -0.159 4.581 4.740 0.000 0.000 0.273 260 N C -2.201 173.435 175.510 0.210 0.000 1.133 260 N CA 0.184 53.327 53.050 0.155 0.000 0.726 260 N CB -0.407 38.146 38.487 0.110 0.000 0.890 260 N HN 0.288 nan 8.380 nan 0.000 0.548 261 P HA -0.275 nan 4.420 nan 0.000 0.217 261 P C 1.219 178.569 177.300 0.084 0.000 1.151 261 P CA 1.898 65.056 63.100 0.096 0.000 0.849 261 P CB 0.155 31.892 31.700 0.062 0.000 0.787 262 A N -3.191 119.682 122.820 0.089 0.000 2.167 262 A HA -0.026 4.294 4.320 0.000 0.000 0.214 262 A C 0.407 177.912 177.584 -0.132 0.000 1.151 262 A CA 0.544 52.546 52.037 -0.059 0.000 0.735 262 A CB -0.956 17.941 19.000 -0.172 0.000 0.802 262 A HN 0.152 nan 8.150 nan 0.000 0.467 263 Y N -0.891 119.448 120.300 0.064 0.000 2.360 263 Y HA 0.608 5.158 4.550 -0.000 0.000 0.337 263 Y C 0.401 176.369 175.900 0.113 0.000 1.039 263 Y CA -0.172 58.000 58.100 0.121 0.000 1.109 263 Y CB 1.606 40.153 38.460 0.146 0.000 1.201 263 Y HN 0.201 nan 8.280 nan 0.000 0.458 264 A N 2.579 125.553 122.820 0.257 0.000 2.566 264 A HA 0.775 5.095 4.320 0.000 0.000 0.292 264 A C -2.313 175.367 177.584 0.160 0.000 1.112 264 A CA -0.711 51.429 52.037 0.173 0.000 0.707 264 A CB 1.672 20.732 19.000 0.101 0.000 1.302 264 A HN 0.638 nan 8.150 nan 0.000 0.409 265 L N 0.513 121.804 121.223 0.113 0.000 2.333 265 L HA 0.698 5.038 4.340 0.000 0.000 0.280 265 L C -0.263 176.632 176.870 0.041 0.000 1.004 265 L CA -0.273 54.611 54.840 0.074 0.000 0.820 265 L CB 1.826 43.932 42.059 0.078 0.000 1.247 265 L HN 0.778 nan 8.230 nan 0.000 0.416 266 Q N 3.528 123.341 119.800 0.022 0.000 2.349 266 Q HA 0.606 4.946 4.340 0.000 0.000 0.254 266 Q C 0.083 176.050 176.000 -0.054 0.000 0.980 266 Q CA 0.012 55.816 55.803 0.001 0.000 0.924 266 Q CB 1.211 29.970 28.738 0.035 0.000 1.209 266 Q HN 0.871 nan 8.270 nan 0.000 0.445 270 V N 3.097 122.839 119.914 -0.286 0.000 2.513 270 V HA 0.813 4.934 4.120 0.000 0.000 0.299 270 V C -0.348 175.730 176.094 -0.027 0.000 1.035 270 V CA -0.780 61.436 62.300 -0.141 0.000 0.889 270 V CB 1.994 33.748 31.823 -0.115 0.000 0.988 270 V HN 0.715 nan 8.190 nan 0.000 0.440 271 V N 3.620 123.552 119.914 0.029 0.000 2.482 271 V HA 0.339 4.459 4.120 0.000 0.000 0.295 271 V C 0.024 176.208 176.094 0.151 0.000 1.026 271 V CA -0.716 61.639 62.300 0.092 0.000 0.856 271 V CB 1.450 33.310 31.823 0.061 0.000 1.001 271 V HN 0.965 nan 8.190 nan 0.000 0.424 272 H N 4.594 123.746 119.070 0.136 0.000 3.092 272 H HA 0.048 4.604 4.556 0.000 0.000 0.332 272 H C 1.389 176.804 175.328 0.145 0.000 1.029 272 H CA 1.035 57.184 56.048 0.168 0.000 1.376 272 H CB 0.842 30.759 29.762 0.257 0.000 1.329 272 H HN 0.616 nan 8.280 nan 0.000 0.598 273 R N 2.769 123.088 120.500 -0.301 0.000 2.103 273 R HA -0.168 4.172 4.340 0.000 0.000 0.242 273 R C 1.582 177.957 176.300 0.125 0.000 1.142 273 R CA 2.070 58.105 56.100 -0.109 0.000 0.960 273 R CB 0.017 30.184 30.300 -0.221 0.000 0.858 273 R HN 0.726 nan 8.270 nan 0.000 0.439 274 E N -0.658 119.825 120.200 0.472 0.000 2.476 274 E HA -0.028 4.322 4.350 0.000 0.000 0.191 274 E C 0.202 176.661 176.600 -0.236 0.000 1.064 274 E CA 0.195 56.654 56.400 0.099 0.000 0.866 274 E CB 0.340 30.037 29.700 -0.006 0.000 0.952 274 E HN 0.438 nan 8.360 nan 0.000 0.492 275 H N -0.425 118.805 119.070 0.267 0.000 2.750 275 H HA 0.243 4.799 4.556 0.000 0.000 0.252 275 H C -0.092 175.340 175.328 0.174 0.000 1.176 275 H CA -0.279 55.915 56.048 0.244 0.000 0.987 275 H CB 0.505 30.407 29.762 0.233 0.000 1.810 275 H HN -0.107 nan 8.280 nan 0.000 0.630 276 R N -0.093 120.489 120.500 0.138 0.000 2.539 276 R HA 0.339 4.679 4.340 0.000 0.000 0.275 276 R C 1.212 177.438 176.300 -0.124 0.000 1.077 276 R CA 1.216 57.330 56.100 0.023 0.000 1.097 276 R CB 0.445 30.746 30.300 0.001 0.000 1.018 276 R HN 0.488 nan 8.270 nan 0.000 0.483 277 G N 0.797 109.495 108.800 -0.171 0.000 2.184 277 G HA2 -0.240 3.721 3.960 0.000 0.000 0.206 277 G HA3 -0.240 3.721 3.960 0.000 0.000 0.206 277 G C 0.018 174.661 174.900 -0.428 0.000 0.995 277 G CA 0.064 44.981 45.100 -0.305 0.000 0.651 277 G HN 0.747 nan 8.290 nan 0.000 0.511 278 H N -0.278 118.769 119.070 -0.038 0.000 2.512 278 H HA 0.574 5.130 4.556 0.000 0.000 0.276 278 H C 1.546 176.824 175.328 -0.083 0.000 1.126 278 H CA 0.478 56.485 56.048 -0.068 0.000 1.060 278 H CB 0.831 30.499 29.762 -0.157 0.000 1.646 278 H HN 1.301 nan 8.280 nan 0.000 0.571 279 A N 0.425 123.250 122.820 0.007 0.000 2.847 279 A HA -0.251 4.069 4.320 0.000 0.000 0.263 279 A C 1.196 178.773 177.584 -0.013 0.000 1.391 279 A CA 0.723 52.759 52.037 -0.001 0.000 0.866 279 A CB -2.134 16.872 19.000 0.010 0.000 1.057 279 A HN 0.332 nan 8.150 nan 0.000 0.673 280 L N -0.662 120.544 121.223 -0.029 0.000 2.141 280 L HA 0.016 4.356 4.340 0.000 0.000 0.209 280 L C 2.580 179.433 176.870 -0.029 0.000 1.094 280 L CA 2.491 57.298 54.840 -0.054 0.000 0.763 280 L CB -1.483 40.522 42.059 -0.089 0.000 0.908 280 L HN 0.631 nan 8.230 nan 0.000 0.437 281 G N -1.373 107.415 108.800 -0.020 0.000 2.545 281 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 281 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 281 G C 1.535 176.427 174.900 -0.014 0.000 1.218 281 G CA 1.479 46.566 45.100 -0.021 0.000 0.787 281 G HN 0.369 nan 8.290 nan 0.000 0.571 282 T N 1.140 115.691 114.554 -0.005 0.000 2.821 282 T HA -0.103 4.247 4.350 0.000 0.000 0.267 282 T C 2.249 176.953 174.700 0.006 0.000 1.046 282 T CA 1.110 63.215 62.100 0.008 0.000 1.139 282 T CB -0.251 68.626 68.868 0.014 0.000 0.871 282 T HN 0.138 nan 8.240 nan 0.000 0.454 283 L N 1.006 122.228 121.223 -0.003 0.000 2.043 283 L HA -0.073 4.267 4.340 0.000 0.000 0.212 283 L C 1.967 178.835 176.870 -0.003 0.000 1.075 283 L CA 1.684 56.522 54.840 -0.004 0.000 0.752 283 L CB -0.786 41.265 42.059 -0.014 0.000 0.891 283 L HN 0.147 nan 8.230 nan 0.000 0.432 284 L N -0.654 120.563 121.223 -0.009 0.000 2.068 284 L HA -0.124 4.216 4.340 0.000 0.000 0.204 284 L C 2.546 179.414 176.870 -0.004 0.000 1.076 284 L CA 1.546 56.379 54.840 -0.011 0.000 0.753 284 L CB -1.260 40.785 42.059 -0.024 0.000 0.910 284 L HN 0.302 nan 8.230 nan 0.000 0.439 285 K N -0.371 120.028 120.400 -0.001 0.000 2.044 285 K HA -0.199 4.122 4.320 0.000 0.000 0.210 285 K C 2.131 178.746 176.600 0.025 0.000 1.049 285 K CA 1.385 57.683 56.287 0.018 0.000 0.927 285 K CB -0.226 32.300 32.500 0.043 0.000 0.713 285 K HN 0.186 nan 8.250 nan 0.000 0.443 286 L N -0.154 121.081 121.223 0.020 0.000 2.023 286 L HA -0.137 4.203 4.340 0.000 0.000 0.205 286 L C 2.563 179.441 176.870 0.013 0.000 1.073 286 L CA 1.130 55.978 54.840 0.013 0.000 0.745 286 L CB -0.613 41.451 42.059 0.008 0.000 0.900 286 L HN 0.242 nan 8.230 nan 0.000 0.435 287 A N 0.012 122.842 122.820 0.017 0.000 1.917 287 A HA -0.289 4.031 4.320 0.000 0.000 0.219 287 A C 2.109 179.729 177.584 0.060 0.000 1.182 287 A CA 2.281 54.334 52.037 0.026 0.000 0.633 287 A CB -0.912 18.096 19.000 0.013 0.000 0.819 287 A HN 0.553 nan 8.150 nan 0.000 0.448 288 N N -0.642 118.092 118.700 0.057 0.000 2.270 288 N HA -0.118 4.622 4.740 0.000 0.000 0.181 288 N C 1.761 177.305 175.510 0.058 0.000 1.016 288 N CA 1.358 54.470 53.050 0.103 0.000 0.870 288 N CB -0.105 38.415 38.487 0.055 0.000 0.979 288 N HN 0.391 nan 8.380 nan 0.000 0.431 289 L N 2.005 123.236 121.223 0.012 0.000 2.093 289 L HA -0.071 4.269 4.340 0.000 0.000 0.208 289 L C 2.269 179.112 176.870 -0.045 0.000 1.085 289 L CA 1.631 56.451 54.840 -0.034 0.000 0.755 289 L CB -0.666 41.376 42.059 -0.028 0.000 0.904 289 L HN 0.157 nan 8.230 nan 0.000 0.435 290 E N -1.497 118.703 120.200 -0.001 0.000 2.085 290 E HA -0.319 4.032 4.350 0.000 0.000 0.194 290 E C 2.179 178.810 176.600 0.051 0.000 0.994 290 E CA 1.574 57.979 56.400 0.009 0.000 0.801 290 E CB -0.378 29.335 29.700 0.023 0.000 0.743 290 E HN 0.635 nan 8.360 nan 0.000 0.453 291 Y N 0.990 121.253 120.300 -0.062 0.000 2.145 291 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 291 Y C 2.079 177.876 175.900 -0.171 0.000 1.145 291 Y CA 1.201 59.277 58.100 -0.040 0.000 1.148 291 Y CB -0.669 37.793 38.460 0.003 0.000 0.981 291 Y HN -0.107 nan 8.280 nan 0.000 0.507 292 V N 0.054 119.674 119.914 -0.491 0.000 2.324 292 V HA -0.315 3.806 4.120 0.000 0.000 0.250 292 V C 2.478 178.284 176.094 -0.480 0.000 1.060 292 V CA 1.820 63.605 62.300 -0.859 0.000 1.042 292 V CB -0.863 30.653 31.823 -0.512 0.000 0.650 292 V HN 0.345 nan 8.190 nan 0.000 0.450 293 L N -0.540 120.540 121.223 -0.239 0.000 2.093 293 L HA -0.062 4.278 4.340 0.000 0.000 0.208 293 L C 2.456 179.255 176.870 -0.119 0.000 1.085 293 L CA 1.619 56.369 54.840 -0.150 0.000 0.755 293 L CB -1.283 40.713 42.059 -0.104 0.000 0.904 293 L HN 0.251 nan 8.230 nan 0.000 0.435 294 R N -1.396 119.046 120.500 -0.096 0.000 2.170 294 R HA -0.177 4.163 4.340 0.000 0.000 0.242 294 R C 1.549 177.712 176.300 -0.229 0.000 1.145 294 R CA 1.307 57.328 56.100 -0.131 0.000 0.984 294 R CB -0.008 30.240 30.300 -0.088 0.000 0.869 294 R HN 0.530 nan 8.270 nan 0.000 0.455 295 H N -2.700 116.287 119.070 -0.137 0.000 2.986 295 H HA 0.153 4.709 4.556 0.000 0.000 0.267 295 H C -0.113 175.166 175.328 -0.082 0.000 1.072 295 H CA 0.145 56.147 56.048 -0.076 0.000 1.202 295 H CB 1.196 30.929 29.762 -0.048 0.000 1.535 295 H HN 0.014 nan 8.280 nan 0.000 0.522 296 E N 1.365 121.539 120.200 -0.043 0.000 3.909 296 E HA 0.153 4.503 4.350 0.000 0.000 0.236 296 E C -1.944 174.622 176.600 -0.056 0.000 1.222 296 E CA -1.554 54.823 56.400 -0.040 0.000 1.205 296 E CB 0.894 30.535 29.700 -0.099 0.000 1.249 296 E HN 0.121 nan 8.360 nan 0.000 0.411 297 P HA -0.108 nan 4.420 nan 0.000 0.223 297 P C 0.623 177.896 177.300 -0.045 0.000 1.151 297 P CA 0.840 63.910 63.100 -0.050 0.000 0.787 297 P CB 0.506 32.181 31.700 -0.041 0.000 0.788 298 E N -0.391 119.791 120.200 -0.031 0.000 2.358 298 E HA 0.016 4.366 4.350 0.000 0.000 0.195 298 E C 0.430 177.002 176.600 -0.047 0.000 1.010 298 E CA -0.084 56.298 56.400 -0.031 0.000 0.856 298 E CB -0.065 29.629 29.700 -0.010 0.000 0.795 298 E HN 0.025 nan 8.360 nan 0.000 0.504 299 V N 1.383 121.269 119.914 -0.047 0.000 2.720 299 V HA -0.128 3.992 4.120 0.000 0.000 0.307 299 V C 0.995 177.036 176.094 -0.088 0.000 1.071 299 V CA 1.066 63.331 62.300 -0.058 0.000 1.199 299 V CB 0.873 32.667 31.823 -0.049 0.000 0.900 299 V HN 0.198 nan 8.190 nan 0.000 0.494 300 R N 2.785 123.212 120.500 -0.122 0.000 2.650 300 R HA 0.430 4.770 4.340 0.000 0.000 0.212 300 R C -0.529 175.689 176.300 -0.137 0.000 0.904 300 R CA 0.116 56.133 56.100 -0.138 0.000 1.021 300 R CB 0.419 30.617 30.300 -0.170 0.000 1.519 300 R HN 0.609 nan 8.270 nan 0.000 0.639 301 L N 1.580 122.706 121.223 -0.161 0.000 2.316 301 L HA 0.570 4.910 4.340 0.000 0.000 0.280 301 L C -1.041 175.936 176.870 0.179 0.000 1.006 301 L CA -0.921 53.886 54.840 -0.054 0.000 0.836 301 L CB 2.097 43.930 42.059 -0.377 0.000 1.221 301 L HN -0.259 nan 8.230 nan 0.000 0.418 302 V N 2.911 122.950 119.914 0.209 0.000 2.409 302 V HA 0.317 4.437 4.120 0.000 0.000 0.291 302 V C 0.027 176.212 176.094 0.152 0.000 1.020 302 V CA -0.684 61.723 62.300 0.179 0.000 0.848 302 V CB 1.808 33.685 31.823 0.090 0.000 0.990 302 V HN 0.806 nan 8.190 nan 0.000 0.430 303 E N 2.807 122.929 120.200 -0.129 0.000 2.227 303 E HA 0.779 5.129 4.350 0.000 0.000 0.268 303 E C -0.731 175.725 176.600 -0.241 0.000 0.990 303 E CA -0.600 55.439 56.400 -0.602 0.000 0.856 303 E CB 2.376 31.321 29.700 -1.259 0.000 1.159 303 E HN 0.481 nan 8.360 nan 0.000 0.401 304 T N -0.325 114.022 114.554 -0.344 0.000 2.821 304 T HA 0.639 4.989 4.350 0.000 0.000 0.306 304 T C -1.937 172.550 174.700 -0.354 0.000 1.313 304 T CA -0.311 61.580 62.100 -0.348 0.000 1.012 304 T CB 1.613 70.149 68.868 -0.553 0.000 1.298 304 T HN 0.736 nan 8.240 nan 0.000 0.502 305 A N 2.739 125.367 122.820 -0.320 0.000 2.393 305 A HA 0.841 5.161 4.320 0.000 0.000 0.306 305 A C -0.795 176.667 177.584 -0.203 0.000 1.050 305 A CA -0.755 51.080 52.037 -0.337 0.000 0.724 305 A CB 1.145 19.859 19.000 -0.476 0.000 1.248 305 A HN 0.757 nan 8.150 nan 0.000 0.424 306 N N 0.478 119.078 118.700 -0.167 0.000 2.328 306 N HA 0.588 5.328 4.740 0.000 0.000 0.299 306 N C -0.219 175.284 175.510 -0.012 0.000 1.179 306 N CA -0.440 52.560 53.050 -0.083 0.000 0.793 306 N CB 2.153 40.579 38.487 -0.101 0.000 1.366 306 N HN 0.854 nan 8.380 nan 0.000 0.493 307 A N 0.714 123.555 122.820 0.035 0.000 2.567 307 A HA -0.026 4.295 4.320 0.000 0.000 0.240 307 A C 1.411 179.032 177.584 0.062 0.000 1.053 307 A CA 0.125 52.211 52.037 0.081 0.000 0.755 307 A CB -0.198 18.850 19.000 0.080 0.000 0.978 307 A HN 0.815 nan 8.150 nan 0.000 0.507 308 E N 1.947 122.191 120.200 0.073 0.000 2.204 308 E HA -0.226 4.124 4.350 0.000 0.000 0.195 308 E C 0.217 176.892 176.600 0.125 0.000 0.990 308 E CA 1.359 57.794 56.400 0.058 0.000 0.821 308 E CB -0.213 29.515 29.700 0.047 0.000 0.750 308 E HN 0.780 nan 8.360 nan 0.000 0.477 309 D N 0.625 121.106 120.400 0.135 0.000 2.328 309 D HA -0.045 4.595 4.640 0.000 0.000 0.221 309 D C -0.171 176.219 176.300 0.151 0.000 1.072 309 D CA -0.240 53.857 54.000 0.161 0.000 0.850 309 D CB -0.470 40.372 40.800 0.071 0.000 0.922 309 D HN 0.164 nan 8.370 nan 0.000 0.516 310 N N -0.079 118.725 118.700 0.174 0.000 2.817 310 N HA 0.089 4.829 4.740 0.000 0.000 0.234 310 N C 0.280 175.910 175.510 0.200 0.000 1.066 310 N CA -0.359 52.770 53.050 0.131 0.000 0.926 310 N CB 0.288 38.807 38.487 0.053 0.000 1.176 310 N HN -0.133 nan 8.380 nan 0.000 0.506 311 H N 0.868 119.928 119.070 -0.017 0.000 2.326 311 H HA 0.077 4.633 4.556 0.000 0.000 0.301 311 H C -1.327 173.988 175.328 -0.022 0.000 1.081 311 H CA 0.386 56.423 56.048 -0.018 0.000 1.334 311 H CB -1.440 28.314 29.762 -0.014 0.000 1.385 311 H HN 0.549 nan 8.280 nan 0.000 0.504 315 A N 0.836 123.639 122.820 -0.029 0.000 1.969 315 A HA -0.065 4.255 4.320 0.000 0.000 0.218 315 A C 2.132 179.717 177.584 0.002 0.000 1.169 315 A CA 1.941 53.969 52.037 -0.014 0.000 0.635 315 A CB -0.555 18.445 19.000 -0.001 0.000 0.810 315 A HN 0.212 nan 8.150 nan 0.000 0.445 316 V N 0.679 120.592 119.914 -0.002 0.000 2.490 316 V HA -0.289 3.832 4.120 0.000 0.000 0.250 316 V C 2.113 178.229 176.094 0.037 0.000 1.061 316 V CA 2.252 64.558 62.300 0.010 0.000 1.064 316 V CB -1.051 30.769 31.823 -0.005 0.000 0.670 316 V HN 0.655 nan 8.190 nan 0.000 0.461 317 N N -0.011 118.700 118.700 0.018 0.000 2.216 317 N HA -0.058 4.683 4.740 0.000 0.000 0.183 317 N C 1.938 177.599 175.510 0.252 0.000 1.017 317 N CA 1.001 54.111 53.050 0.101 0.000 0.861 317 N CB -0.224 38.146 38.487 -0.194 0.000 0.986 317 N HN 0.467 nan 8.380 nan 0.000 0.428 318 A N 1.160 124.048 122.820 0.113 0.000 1.972 318 A HA 0.012 4.332 4.320 0.000 0.000 0.219 318 A C 2.244 179.850 177.584 0.036 0.000 1.169 318 A CA 1.529 53.613 52.037 0.078 0.000 0.635 318 A CB -0.628 18.382 19.000 0.017 0.000 0.810 318 A HN 0.338 nan 8.150 nan 0.000 0.446 319 A N -1.064 121.781 122.820 0.041 0.000 2.067 319 A HA 0.114 4.434 4.320 0.000 0.000 0.219 319 A C 1.580 179.198 177.584 0.057 0.000 1.158 319 A CA 1.229 53.280 52.037 0.024 0.000 0.661 319 A CB -0.287 18.731 19.000 0.030 0.000 0.801 319 A HN 0.368 nan 8.150 nan 0.000 0.452 320 L N -1.327 119.965 121.223 0.115 0.000 2.592 320 L HA 0.292 4.632 4.340 0.000 0.000 0.227 320 L C 1.658 178.603 176.870 0.125 0.000 1.127 320 L CA 0.930 55.859 54.840 0.148 0.000 0.884 320 L CB -0.479 41.688 42.059 0.181 0.000 1.065 320 L HN 0.585 nan 8.230 nan 0.000 0.457 321 G N -1.617 107.184 108.800 0.001 0.000 2.157 321 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 321 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 321 G C 0.285 175.125 174.900 -0.100 0.000 0.982 321 G CA -0.489 44.550 45.100 -0.102 0.000 0.650 321 G HN 0.177 nan 8.290 nan 0.000 0.527 322 F N 2.099 122.048 119.950 -0.001 0.000 2.495 322 F HA 0.427 4.954 4.527 0.000 0.000 0.365 322 F C 1.095 176.886 175.800 -0.015 0.000 1.090 322 F CA 0.246 58.240 58.000 -0.011 0.000 1.235 322 F CB 0.619 39.591 39.000 -0.047 0.000 1.119 322 F HN 0.127 nan 8.300 nan 0.000 0.562 323 E N 5.188 125.505 120.200 0.195 0.000 2.166 323 E HA 0.307 4.657 4.350 0.000 0.000 0.275 323 E C -2.526 174.163 176.600 0.147 0.000 0.941 323 E CA -2.354 54.128 56.400 0.136 0.000 0.784 323 E CB 1.213 30.984 29.700 0.119 0.000 1.115 323 E HN 0.210 nan 8.360 nan 0.000 0.399 324 P HA -0.021 nan 4.420 nan 0.000 0.271 324 P C -0.947 176.432 177.300 0.132 0.000 1.216 324 P CA 0.381 63.514 63.100 0.055 0.000 0.771 324 P CB 0.407 32.103 31.700 -0.006 0.000 0.864 325 Y N 2.564 122.870 120.300 0.010 0.000 2.846 325 Y HA 0.145 4.695 4.550 0.000 0.000 0.258 325 Y C -0.219 175.725 175.900 0.073 0.000 1.077 325 Y CA 0.371 58.514 58.100 0.072 0.000 1.270 325 Y CB 0.702 39.285 38.460 0.205 0.000 1.476 325 Y HN 0.358 nan 8.280 nan 0.000 0.460 326 D N -0.352 120.159 120.400 0.185 0.000 2.610 326 D HA 0.312 4.952 4.640 0.000 0.000 0.271 326 D C -1.438 174.947 176.300 0.141 0.000 1.174 326 D CA -0.914 53.183 54.000 0.161 0.000 0.949 326 D CB 1.466 42.474 40.800 0.347 0.000 1.430 326 D HN 0.105 nan 8.370 nan 0.000 0.467 327 R N -0.089 120.522 120.500 0.185 0.000 2.480 327 R HA 0.415 4.755 4.340 0.000 0.000 0.306 327 R C -1.337 175.146 176.300 0.306 0.000 0.958 327 R CA -0.785 55.399 56.100 0.140 0.000 0.861 327 R CB 0.896 31.248 30.300 0.087 0.000 1.171 327 R HN 0.416 nan 8.270 nan 0.000 0.445 328 W N 5.024 126.286 121.300 -0.063 0.000 2.292 328 W HA 0.273 4.933 4.660 -0.000 0.000 0.352 328 W C -0.539 175.711 176.519 -0.448 0.000 0.962 328 W CA -0.784 56.450 57.345 -0.185 0.000 1.496 328 W CB 0.808 30.155 29.460 -0.188 0.000 1.381 328 W HN 0.176 nan 8.180 nan 0.000 0.363 329 V N 5.075 124.948 119.914 -0.069 0.000 2.498 329 V HA 0.237 4.357 4.120 0.000 0.000 0.279 329 V C -0.050 175.992 176.094 -0.085 0.000 1.048 329 V CA -0.631 61.621 62.300 -0.080 0.000 0.967 329 V CB 0.271 32.233 31.823 0.231 0.000 0.988 329 V HN 0.016 nan 8.190 nan 0.000 0.473 330 F N 3.687 123.789 119.950 0.253 0.000 2.411 330 F HA 0.516 5.044 4.527 0.000 0.000 0.355 330 F C -0.109 175.841 175.800 0.249 0.000 1.117 330 F CA -0.713 57.439 58.000 0.254 0.000 1.139 330 F CB 0.523 39.617 39.000 0.156 0.000 1.120 330 F HN 0.421 nan 8.300 nan 0.000 0.493 331 W N 1.096 122.542 121.300 0.243 0.000 2.655 331 W HA 0.694 5.354 4.660 0.000 0.000 0.358 331 W C -0.068 176.572 176.519 0.202 0.000 1.100 331 W CA -0.920 56.535 57.345 0.183 0.000 1.195 331 W CB 1.698 31.229 29.460 0.119 0.000 1.403 331 W HN 0.334 nan 8.180 nan 0.000 0.589 332 T N 0.467 115.283 114.554 0.436 0.000 2.923 332 T HA 0.794 5.145 4.350 0.000 0.000 0.311 332 T C -1.535 173.384 174.700 0.365 0.000 1.183 332 T CA -0.424 61.872 62.100 0.326 0.000 1.020 332 T CB 0.874 69.872 68.868 0.217 0.000 1.165 332 T HN 0.725 nan 8.240 nan 0.000 0.482 333 A N 2.979 126.002 122.820 0.338 0.000 2.572 333 A HA 0.753 5.074 4.320 0.000 0.000 0.295 333 A C -0.948 176.775 177.584 0.231 0.000 1.072 333 A CA -0.791 51.459 52.037 0.356 0.000 0.691 333 A CB 1.384 20.721 19.000 0.563 0.000 1.291 333 A HN 0.791 nan 8.150 nan 0.000 0.404 334 E N 0.834 121.154 120.200 0.199 0.000 2.313 334 E HA 0.386 4.736 4.350 0.000 0.000 0.276 334 E C 1.166 177.812 176.600 0.076 0.000 1.031 334 E CA 0.218 56.687 56.400 0.115 0.000 0.857 334 E CB 1.523 31.284 29.700 0.100 0.000 1.040 334 E HN 0.745 nan 8.360 nan 0.000 0.408 335 A N 3.696 126.525 122.820 0.015 0.000 1.933 335 A HA 0.038 4.358 4.320 0.000 0.000 0.218 335 A C 1.164 178.726 177.584 -0.037 0.000 1.175 335 A CA 1.478 53.486 52.037 -0.048 0.000 0.628 335 A CB -0.782 18.185 19.000 -0.056 0.000 0.814 335 A HN 0.917 nan 8.150 nan 0.000 0.444 336 G N -1.894 106.906 108.800 -0.001 0.000 2.660 336 G HA2 0.078 4.038 3.960 0.000 0.000 0.247 336 G HA3 0.078 4.038 3.960 0.000 0.000 0.247 336 G C -3.094 171.798 174.900 -0.013 0.000 1.328 336 G CA -0.391 44.712 45.100 0.005 0.000 0.884 336 G HN 0.493 nan 8.290 nan 0.000 0.531 337 P HA 0.646 nan 4.420 nan 0.000 0.285 337 P C 0.341 177.623 177.300 -0.030 0.000 1.269 337 P CA -0.271 62.819 63.100 -0.017 0.000 0.844 337 P CB 1.804 33.500 31.700 -0.007 0.000 1.094 338 S N -1.052 114.628 115.700 -0.033 0.000 2.483 338 S HA 0.117 4.587 4.470 0.000 0.000 0.221 338 S C 0.267 174.847 174.600 -0.033 0.000 1.030 338 S CA 0.524 58.698 58.200 -0.043 0.000 0.925 338 S CB -0.093 63.078 63.200 -0.048 0.000 0.795 338 S HN 0.519 nan 8.310 nan 0.000 0.511 339 D N 0.000 120.386 120.400 -0.024 0.000 6.856 339 D HA 0.000 4.640 4.640 0.000 0.000 0.175 339 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 339 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 339 D HN 0.000 nan 8.370 nan 0.000 0.683