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 1z84_1_A DATA FIRST_RESID 22 DATA SEQUENCE SPELRKDPVT NRWVIFSPXX XXRPTDFKSK SXXXXXXXPS SCPFCIGREQ DATA SEQUENCE ECAPELFRVP DHDPNWKLRV IENLYPALSR NLETQSXXXX XXXXRTIVGF DATA SEQUENCE GFHDVVIESP VHSIQLSDID PVGIGDILIA YKKRINQIAQ HDSINYIQVF DATA SEQUENCE KNQGASAGAS MSHSHSQMMA LPVVPPTVSS RLDGTKDYFE ETGKCCLCEA DATA SEQUENCE KSKHFVIDES SHFVSVAPFA ATYPFEIWII PKDHSSHFHH LDDVKAVDLG DATA SEQUENCE GLLKLMLQKI AKQLNDPPYN YMIHTSPLKV TESQLPYTHW FLQIVPQLSG DATA SEQUENCE VGGFEIGTGC YINPVFPEDV AKVMREVSLT 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.713 174.600 0.188 0.000 1.055 22 S CA 0.000 58.259 58.200 0.098 0.000 1.107 22 S CB 0.000 63.228 63.200 0.048 0.000 0.593 23 P HA 0.507 nan 4.420 nan 0.000 0.272 23 P C -0.771 176.638 177.300 0.181 0.000 1.230 23 P CA 0.053 63.249 63.100 0.159 0.000 0.788 23 P CB 0.678 32.413 31.700 0.059 0.000 0.949 24 E N 0.493 120.828 120.200 0.226 0.000 2.366 24 E HA 0.475 4.827 4.350 0.003 0.000 0.278 24 E C -1.572 175.162 176.600 0.223 0.000 0.923 24 E CA -0.768 55.765 56.400 0.223 0.000 0.761 24 E CB 1.318 31.215 29.700 0.327 0.000 1.231 24 E HN 0.196 nan 8.360 nan 0.000 0.443 25 L N 2.980 124.306 121.223 0.172 0.000 2.317 25 L HA 0.594 4.936 4.340 0.003 0.000 0.281 25 L C -0.101 177.078 176.870 0.516 0.000 1.024 25 L CA -0.233 54.759 54.840 0.253 0.000 0.810 25 L CB 1.495 43.543 42.059 -0.019 0.000 1.240 25 L HN 0.451 nan 8.230 nan 0.000 0.427 26 R N 2.042 122.942 120.500 0.667 0.000 2.807 26 R HA 0.718 5.060 4.340 0.003 0.000 0.276 26 R C -1.113 175.465 176.300 0.464 0.000 0.979 26 R CA -1.109 55.368 56.100 0.628 0.000 0.928 26 R CB 2.647 33.101 30.300 0.257 0.000 1.191 26 R HN 0.413 nan 8.270 nan 0.000 0.471 27 K N 0.818 121.302 120.400 0.140 0.000 2.477 27 K HA 0.346 4.668 4.320 0.003 0.000 0.255 27 K C -1.923 174.656 176.600 -0.035 0.000 0.952 27 K CA -0.604 55.520 56.287 -0.271 0.000 0.826 27 K CB 2.245 34.015 32.500 -1.215 0.000 1.331 27 K HN 0.572 nan 8.250 nan 0.000 0.437 28 D N 2.173 122.549 120.400 -0.040 0.000 2.756 28 D HA 0.375 5.016 4.640 0.003 0.000 0.226 28 D C -2.104 174.172 176.300 -0.041 0.000 1.186 28 D CA -2.129 51.877 54.000 0.009 0.000 0.845 28 D CB 2.173 43.074 40.800 0.168 0.000 1.610 28 D HN 0.155 nan 8.370 nan 0.000 0.465 29 P HA -0.104 nan 4.420 nan 0.000 0.220 29 P C 1.276 178.572 177.300 -0.007 0.000 1.148 29 P CA 0.460 63.524 63.100 -0.061 0.000 0.803 29 P CB 0.269 31.898 31.700 -0.119 0.000 0.782 30 V N -0.003 119.921 119.914 0.017 0.000 2.358 30 V HA -0.191 3.931 4.120 0.003 0.000 0.246 30 V C 2.518 178.639 176.094 0.045 0.000 1.047 30 V CA 2.600 64.908 62.300 0.014 0.000 1.035 30 V CB -1.784 29.975 31.823 -0.107 0.000 0.658 30 V HN 0.308 nan 8.190 nan 0.000 0.452 31 T N -3.422 111.187 114.554 0.092 0.000 3.035 31 T HA -0.004 4.348 4.350 0.003 0.000 0.259 31 T C 1.218 175.937 174.700 0.031 0.000 1.078 31 T CA 0.704 62.851 62.100 0.078 0.000 1.132 31 T CB -0.365 68.572 68.868 0.114 0.000 0.900 31 T HN 0.372 nan 8.240 nan 0.000 0.480 32 N N 1.912 120.610 118.700 -0.003 0.000 2.725 32 N HA -0.190 4.552 4.740 0.003 0.000 0.249 32 N C -0.182 175.285 175.510 -0.071 0.000 1.103 32 N CA 1.126 54.149 53.050 -0.045 0.000 0.707 32 N CB -1.081 37.398 38.487 -0.012 0.000 1.043 32 N HN 0.973 nan 8.380 nan 0.000 0.553 33 R N -2.101 118.347 120.500 -0.087 0.000 2.764 33 R HA 0.550 4.892 4.340 0.003 0.000 0.270 33 R C -1.030 175.206 176.300 -0.108 0.000 1.014 33 R CA -1.000 55.058 56.100 -0.070 0.000 0.904 33 R CB 0.473 30.802 30.300 0.049 0.000 1.236 33 R HN 0.054 nan 8.270 nan 0.000 0.466 34 W N 1.117 122.471 121.300 0.091 0.000 2.261 34 W HA 0.492 5.155 4.660 0.004 0.000 0.323 34 W C -0.024 176.543 176.519 0.079 0.000 1.243 34 W CA -0.390 57.014 57.345 0.099 0.000 1.210 34 W CB 1.643 31.158 29.460 0.092 0.000 1.149 34 W HN 0.268 nan 8.180 nan 0.000 0.562 35 V N 5.538 125.646 119.914 0.323 0.000 2.715 35 V HA 0.534 4.656 4.120 0.003 0.000 0.310 35 V C -0.467 175.675 176.094 0.081 0.000 1.054 35 V CA -1.190 61.178 62.300 0.114 0.000 0.928 35 V CB 1.503 33.261 31.823 -0.109 0.000 1.007 35 V HN 0.390 nan 8.190 nan 0.000 0.437 36 I N 6.168 126.719 120.570 -0.032 0.000 2.342 36 I HA 0.330 4.502 4.170 0.003 0.000 0.291 36 I C -0.863 175.047 176.117 -0.344 0.000 1.010 36 I CA 0.049 61.304 61.300 -0.075 0.000 1.308 36 I CB 0.915 38.882 38.000 -0.055 0.000 1.400 36 I HN 0.466 nan 8.210 nan 0.000 0.488 37 F N 4.677 124.509 119.950 -0.197 0.000 2.405 37 F HA 0.334 4.863 4.527 0.004 0.000 0.355 37 F C 0.691 176.285 175.800 -0.344 0.000 1.121 37 F CA -0.059 57.662 58.000 -0.464 0.000 1.112 37 F CB 1.405 39.816 39.000 -0.983 0.000 1.126 37 F HN 0.295 nan 8.300 nan 0.000 0.481 38 S N 5.543 121.141 115.700 -0.169 0.000 2.383 38 S HA 0.455 4.927 4.470 0.003 0.000 0.196 38 S C -2.495 172.093 174.600 -0.021 0.000 1.364 38 S CA -1.311 56.853 58.200 -0.061 0.000 1.212 38 S CB 0.174 63.333 63.200 -0.070 0.000 1.171 38 S HN 0.228 nan 8.310 nan 0.000 0.456 45 P HA -0.150 nan 4.420 nan 0.000 0.216 45 P C 0.952 178.559 177.300 0.511 0.000 1.153 45 P CA 1.368 64.702 63.100 0.390 0.000 0.858 45 P CB 0.216 32.005 31.700 0.148 0.000 0.789 46 T N -1.489 113.255 114.554 0.316 0.000 3.113 46 T HA -0.067 4.285 4.350 0.003 0.000 0.263 46 T C 0.707 175.518 174.700 0.184 0.000 1.143 46 T CA 0.861 63.104 62.100 0.239 0.000 1.090 46 T CB -0.832 68.126 68.868 0.150 0.000 0.922 46 T HN -0.027 nan 8.240 nan 0.000 0.521 47 D N 0.141 120.665 120.400 0.207 0.000 2.340 47 D HA 0.154 4.795 4.640 0.003 0.000 0.220 47 D C -0.184 176.133 176.300 0.027 0.000 1.039 47 D CA 0.011 54.063 54.000 0.086 0.000 0.866 47 D CB -0.187 40.627 40.800 0.023 0.000 0.913 47 D HN 0.429 nan 8.370 nan 0.000 0.523 48 F N 1.788 121.765 119.950 0.045 0.000 2.438 48 F HA 0.210 4.738 4.527 0.002 0.000 0.356 48 F C 1.042 176.766 175.800 -0.127 0.000 1.099 48 F CA 0.056 58.054 58.000 -0.003 0.000 1.185 48 F CB 0.700 39.762 39.000 0.102 0.000 1.115 48 F HN -0.474 nan 8.300 nan 0.000 0.526 49 K N 1.864 122.262 120.400 -0.002 0.000 2.512 49 K HA 0.238 4.560 4.320 0.003 0.000 0.263 49 K C -0.648 175.946 176.600 -0.010 0.000 0.966 49 K CA -1.006 55.261 56.287 -0.033 0.000 0.851 49 K CB 1.810 34.286 32.500 -0.039 0.000 1.395 49 K HN 0.433 nan 8.250 nan 0.000 0.440 50 S N 0.830 116.525 115.700 -0.007 0.000 2.561 50 S HA -0.099 4.373 4.470 0.003 0.000 0.294 50 S C 0.633 175.235 174.600 0.004 0.000 1.294 50 S CA 0.528 58.734 58.200 0.011 0.000 1.055 50 S CB 0.121 63.329 63.200 0.013 0.000 0.819 50 S HN 0.583 nan 8.310 nan 0.000 0.503 51 K N 2.213 122.620 120.400 0.013 0.000 2.438 51 K HA 0.344 4.666 4.320 0.003 0.000 0.205 51 K C 0.534 177.140 176.600 0.009 0.000 1.033 51 K CA -0.523 55.767 56.287 0.004 0.000 1.089 51 K CB 0.341 32.842 32.500 0.002 0.000 0.857 51 K HN 0.309 nan 8.250 nan 0.000 0.522 61 S N -1.762 113.810 115.700 -0.213 0.000 2.524 61 S HA 0.492 4.964 4.470 0.003 0.000 0.215 61 S C 0.570 174.933 174.600 -0.395 0.000 0.986 61 S CA 0.601 58.672 58.200 -0.214 0.000 0.911 61 S CB 0.167 63.317 63.200 -0.083 0.000 0.805 61 S HN 0.534 nan 8.310 nan 0.000 0.501 62 S N -0.204 115.193 115.700 -0.505 0.000 2.607 62 S HA 0.806 5.278 4.470 0.003 0.000 0.273 62 S C -1.098 173.305 174.600 -0.329 0.000 1.148 62 S CA -0.156 57.825 58.200 -0.364 0.000 0.833 62 S CB 1.436 64.558 63.200 -0.130 0.000 1.130 62 S HN 1.107 nan 8.310 nan 0.000 0.470 63 C N 0.781 120.041 119.300 -0.067 0.000 3.275 63 C HA 0.608 5.070 4.460 0.003 0.000 0.340 63 C C -2.448 172.548 174.990 0.010 0.000 1.366 63 C CA -1.158 57.842 59.018 -0.029 0.000 1.227 63 C CB 0.252 28.012 27.740 0.032 0.000 1.512 63 C HN 0.583 nan 8.230 nan 0.000 0.461 64 P HA -0.026 nan 4.420 nan 0.000 0.221 64 P C 1.159 178.554 177.300 0.157 0.000 1.145 64 P CA 1.449 64.555 63.100 0.010 0.000 0.795 64 P CB -0.123 31.549 31.700 -0.046 0.000 0.775 65 F N -1.585 118.297 119.950 -0.114 0.000 2.615 65 F HA 0.021 4.550 4.527 0.003 0.000 0.297 65 F C 1.355 177.059 175.800 -0.160 0.000 1.124 65 F CA -1.207 56.626 58.000 -0.279 0.000 1.451 65 F CB -1.569 37.042 39.000 -0.649 0.000 1.103 65 F HN -0.157 nan 8.300 nan 0.000 0.569 66 C N 1.857 121.290 119.300 0.222 0.000 2.642 66 C HA 0.123 4.585 4.460 0.003 0.000 0.420 66 C C 1.318 176.492 174.990 0.307 0.000 1.349 66 C CA -1.284 57.947 59.018 0.354 0.000 1.821 66 C CB -0.913 27.006 27.740 0.298 0.000 2.637 66 C HN 0.237 nan 8.230 nan 0.000 0.605 67 I N 3.119 123.824 120.570 0.226 0.000 2.845 67 I HA 0.306 4.478 4.170 0.003 0.000 0.296 67 I C 1.360 177.554 176.117 0.128 0.000 1.216 67 I CA 2.176 63.555 61.300 0.132 0.000 1.438 67 I CB 0.357 38.138 38.000 -0.366 0.000 1.342 67 I HN 1.013 nan 8.210 nan 0.000 0.577 68 G N 6.300 115.207 108.800 0.178 0.000 2.258 68 G HA2 -0.290 3.672 3.960 0.003 0.000 0.233 68 G HA3 -0.290 3.672 3.960 0.003 0.000 0.233 68 G C 0.835 175.804 174.900 0.115 0.000 1.006 68 G CA 0.189 45.360 45.100 0.118 0.000 0.620 68 G HN 0.635 nan 8.290 nan 0.000 0.511 69 R N 0.507 121.091 120.500 0.139 0.000 2.586 69 R HA 0.363 4.705 4.340 0.003 0.000 0.306 69 R C 1.215 177.572 176.300 0.095 0.000 1.079 69 R CA 0.138 56.298 56.100 0.100 0.000 1.083 69 R CB 0.209 30.562 30.300 0.089 0.000 1.306 69 R HN 0.360 nan 8.270 nan 0.000 0.567 70 E N 0.698 120.959 120.200 0.103 0.000 2.268 70 E HA -0.144 4.208 4.350 0.003 0.000 0.195 70 E C 1.510 178.120 176.600 0.017 0.000 0.995 70 E CA 0.822 57.254 56.400 0.054 0.000 0.836 70 E CB 0.151 29.876 29.700 0.042 0.000 0.763 70 E HN 0.172 nan 8.360 nan 0.000 0.491 71 Q N 0.273 120.088 119.800 0.025 0.000 2.369 71 Q HA -0.083 4.259 4.340 0.003 0.000 0.206 71 Q C 0.957 176.960 176.000 0.004 0.000 0.963 71 Q CA 0.754 56.562 55.803 0.009 0.000 0.894 71 Q CB 0.157 28.903 28.738 0.012 0.000 0.965 71 Q HN 0.512 nan 8.270 nan 0.000 0.475 72 E N -0.686 119.523 120.200 0.016 0.000 2.502 72 E HA 0.027 4.379 4.350 0.003 0.000 0.194 72 E C 0.037 176.647 176.600 0.016 0.000 1.062 72 E CA -0.229 56.179 56.400 0.012 0.000 0.867 72 E CB 0.336 30.046 29.700 0.017 0.000 0.888 72 E HN 0.126 nan 8.360 nan 0.000 0.510 73 C N 1.167 120.474 119.300 0.012 0.000 2.397 73 C HA 0.655 5.117 4.460 0.003 0.000 0.343 73 C C 0.978 175.938 174.990 -0.051 0.000 1.188 73 C CA -1.154 57.868 59.018 0.007 0.000 1.992 73 C CB 0.871 28.603 27.740 -0.012 0.000 2.358 73 C HN 0.403 nan 8.230 nan 0.000 0.518 74 A N 3.123 125.897 122.820 -0.077 0.000 2.521 74 A HA 0.349 4.671 4.320 0.003 0.000 0.237 74 A C -2.289 175.230 177.584 -0.109 0.000 1.087 74 A CA -0.306 51.667 52.037 -0.107 0.000 0.777 74 A CB -0.824 18.094 19.000 -0.138 0.000 1.035 74 A HN 0.750 nan 8.150 nan 0.000 0.510 75 P HA 0.026 nan 4.420 nan 0.000 0.263 75 P C -0.186 177.041 177.300 -0.122 0.000 1.175 75 P CA 0.419 63.467 63.100 -0.086 0.000 0.761 75 P CB 0.332 31.998 31.700 -0.056 0.000 0.794 76 E N 2.627 122.751 120.200 -0.128 0.000 2.354 76 E HA 0.100 4.452 4.350 0.003 0.000 0.269 76 E C 0.185 176.703 176.600 -0.137 0.000 1.036 76 E CA -0.329 55.960 56.400 -0.185 0.000 0.876 76 E CB 0.362 29.948 29.700 -0.190 0.000 1.009 76 E HN 0.345 nan 8.360 nan 0.000 0.416 77 L N 4.005 125.110 121.223 -0.197 0.000 2.269 77 L HA 0.259 4.601 4.340 0.003 0.000 0.200 77 L C 0.155 177.070 176.870 0.074 0.000 1.069 77 L CA 0.185 54.981 54.840 -0.073 0.000 0.804 77 L CB 0.051 42.045 42.059 -0.108 0.000 0.987 77 L HN 0.598 nan 8.230 nan 0.000 0.468 78 F N -1.475 118.367 119.950 -0.180 0.000 2.842 78 F HA 0.572 5.101 4.527 0.003 0.000 0.319 78 F C -1.042 174.605 175.800 -0.255 0.000 1.159 78 F CA -1.688 56.182 58.000 -0.218 0.000 0.902 78 F CB 0.862 39.751 39.000 -0.184 0.000 1.311 78 F HN -0.157 nan 8.300 nan 0.000 0.453 79 R N 0.595 121.063 120.500 -0.054 0.000 2.888 79 R HA 0.958 5.300 4.340 0.003 0.000 0.264 79 R C -2.224 174.119 176.300 0.071 0.000 1.045 79 R CA -1.251 54.776 56.100 -0.121 0.000 0.962 79 R CB 2.191 32.368 30.300 -0.206 0.000 1.210 79 R HN 0.586 nan 8.270 nan 0.000 0.479 80 V N 1.171 121.137 119.914 0.088 0.000 2.577 80 V HA 0.407 4.529 4.120 0.003 0.000 0.303 80 V C -2.420 173.765 176.094 0.150 0.000 1.042 80 V CA -2.301 60.066 62.300 0.112 0.000 0.872 80 V CB 1.905 33.792 31.823 0.108 0.000 0.998 80 V HN 0.728 nan 8.190 nan 0.000 0.423 81 P HA 0.128 nan 4.420 nan 0.000 0.272 81 P C -0.502 176.834 177.300 0.060 0.000 1.223 81 P CA -0.240 62.906 63.100 0.077 0.000 0.784 81 P CB 0.449 32.191 31.700 0.069 0.000 0.923 82 D N 0.793 121.205 120.400 0.020 0.000 2.531 82 D HA -0.096 4.546 4.640 0.003 0.000 0.239 82 D C 0.171 176.474 176.300 0.005 0.000 1.144 82 D CA 0.699 54.664 54.000 -0.058 0.000 0.869 82 D CB -0.260 40.517 40.800 -0.038 0.000 1.160 82 D HN 0.481 nan 8.370 nan 0.000 0.484 83 H N 0.727 119.836 119.070 0.064 0.000 2.845 83 H HA -0.233 4.325 4.556 0.003 0.000 0.296 83 H C -0.450 174.921 175.328 0.072 0.000 1.116 83 H CA 0.963 57.044 56.048 0.056 0.000 1.162 83 H CB -0.842 28.942 29.762 0.037 0.000 1.338 83 H HN 0.379 nan 8.280 nan 0.000 0.370 84 D N 0.675 121.169 120.400 0.156 0.000 2.295 84 D HA 0.042 4.684 4.640 0.003 0.000 0.248 84 D C -1.048 175.366 176.300 0.190 0.000 1.154 84 D CA -2.205 51.883 54.000 0.147 0.000 0.857 84 D CB 1.240 42.112 40.800 0.121 0.000 1.117 84 D HN 0.108 nan 8.370 nan 0.000 0.468 85 P HA -0.129 nan 4.420 nan 0.000 0.219 85 P C 0.348 177.738 177.300 0.151 0.000 1.146 85 P CA 0.642 63.851 63.100 0.181 0.000 0.808 85 P CB 0.298 32.063 31.700 0.108 0.000 0.779 86 N N 0.653 119.400 118.700 0.079 0.000 3.298 86 N HA 0.035 4.777 4.740 0.003 0.000 0.292 86 N C 0.119 175.625 175.510 -0.007 0.000 1.271 86 N CA -0.540 52.491 53.050 -0.031 0.000 1.184 86 N CB 0.077 38.550 38.487 -0.023 0.000 1.452 86 N HN 0.218 nan 8.380 nan 0.000 0.534 87 W N 1.379 122.687 121.300 0.013 0.000 2.184 87 W HA 0.270 4.931 4.660 0.003 0.000 0.338 87 W C 0.039 176.562 176.519 0.007 0.000 1.257 87 W CA -0.478 56.870 57.345 0.003 0.000 1.243 87 W CB 0.583 30.036 29.460 -0.012 0.000 1.122 87 W HN 0.049 nan 8.180 nan 0.000 0.585 88 K N 0.964 121.566 120.400 0.337 0.000 2.287 88 K HA 0.103 4.425 4.320 0.003 0.000 0.199 88 K C 0.192 177.028 176.600 0.394 0.000 1.061 88 K CA 0.343 56.756 56.287 0.210 0.000 0.976 88 K CB 0.206 32.776 32.500 0.116 0.000 0.898 88 K HN 0.449 nan 8.250 nan 0.000 0.492 89 L N -1.987 119.497 121.223 0.436 0.000 2.409 89 L HA 0.596 4.938 4.340 0.003 0.000 0.255 89 L C -1.437 175.373 176.870 -0.099 0.000 1.027 89 L CA -1.043 53.947 54.840 0.249 0.000 0.834 89 L CB 1.905 44.002 42.059 0.062 0.000 1.426 89 L HN -0.233 nan 8.230 nan 0.000 0.411 90 R N 0.720 120.949 120.500 -0.451 0.000 2.673 90 R HA 0.810 5.152 4.340 0.003 0.000 0.281 90 R C -1.690 174.236 176.300 -0.623 0.000 0.991 90 R CA -1.036 54.652 56.100 -0.687 0.000 0.896 90 R CB 2.704 32.377 30.300 -1.045 0.000 1.201 90 R HN 0.523 nan 8.270 nan 0.000 0.457 91 V N 4.517 123.968 119.914 -0.772 0.000 2.384 91 V HA 0.523 4.645 4.120 0.003 0.000 0.287 91 V C 0.136 175.873 176.094 -0.594 0.000 1.020 91 V CA -0.626 61.228 62.300 -0.742 0.000 0.850 91 V CB 1.287 32.433 31.823 -1.128 0.000 0.987 91 V HN 0.664 nan 8.190 nan 0.000 0.436 92 I N 0.623 120.924 120.570 -0.449 0.000 3.042 92 I HA 0.710 4.881 4.170 0.003 0.000 0.310 92 I C -0.177 175.790 176.117 -0.250 0.000 1.117 92 I CA -1.001 60.095 61.300 -0.341 0.000 1.003 92 I CB 2.183 39.968 38.000 -0.358 0.000 1.228 92 I HN 0.451 nan 8.210 nan 0.000 0.443 93 E N 2.476 122.567 120.200 -0.182 0.000 2.398 93 E HA 0.077 4.429 4.350 0.003 0.000 0.263 93 E C -0.505 175.996 176.600 -0.165 0.000 1.046 93 E CA -0.388 55.934 56.400 -0.131 0.000 0.908 93 E CB 0.439 30.090 29.700 -0.082 0.000 0.963 93 E HN 0.444 nan 8.360 nan 0.000 0.431 94 N N 2.383 120.973 118.700 -0.184 0.000 2.475 94 N HA -0.057 4.685 4.740 0.003 0.000 0.267 94 N C 0.547 175.935 175.510 -0.203 0.000 1.169 94 N CA 0.009 52.910 53.050 -0.249 0.000 0.947 94 N CB 0.939 39.100 38.487 -0.543 0.000 1.061 94 N HN 0.378 nan 8.380 nan 0.000 0.466 95 L N 5.244 126.343 121.223 -0.207 0.000 2.191 95 L HA -0.036 4.306 4.340 0.003 0.000 0.212 95 L C -0.185 176.277 176.870 -0.680 0.000 1.103 95 L CA 1.625 56.203 54.840 -0.437 0.000 0.769 95 L CB -0.357 41.392 42.059 -0.516 0.000 0.908 95 L HN 0.546 nan 8.230 nan 0.000 0.438 96 Y N 0.567 120.820 120.300 -0.079 0.000 2.638 96 Y HA 0.439 4.991 4.550 0.003 0.000 0.367 96 Y C -2.141 173.736 175.900 -0.038 0.000 1.001 96 Y CA -2.996 55.077 58.100 -0.045 0.000 1.133 96 Y CB -0.477 37.967 38.460 -0.026 0.000 1.199 96 Y HN 0.096 nan 8.280 nan 0.000 0.642 97 P HA 0.153 nan 4.420 nan 0.000 0.276 97 P C 0.576 178.015 177.300 0.232 0.000 1.230 97 P CA 0.095 63.268 63.100 0.121 0.000 0.776 97 P CB 1.996 33.728 31.700 0.053 0.000 0.888 98 A N 4.180 127.254 122.820 0.424 0.000 2.015 98 A HA 0.013 4.335 4.320 0.003 0.000 0.219 98 A C 1.065 178.679 177.584 0.049 0.000 1.163 98 A CA 1.116 53.253 52.037 0.165 0.000 0.646 98 A CB -0.502 18.536 19.000 0.063 0.000 0.806 98 A HN 0.561 nan 8.150 nan 0.000 0.448 99 L N -1.586 119.649 121.223 0.020 0.000 2.333 99 L HA 0.472 4.813 4.340 0.003 0.000 0.263 99 L C -0.171 176.647 176.870 -0.087 0.000 1.014 99 L CA -0.650 54.148 54.840 -0.070 0.000 0.820 99 L CB 2.209 44.161 42.059 -0.178 0.000 1.352 99 L HN 0.019 nan 8.230 nan 0.000 0.421 100 S N 0.219 115.860 115.700 -0.097 0.000 2.438 100 S HA 0.274 4.746 4.470 0.003 0.000 0.316 100 S C 0.936 175.485 174.600 -0.085 0.000 1.084 100 S CA -0.780 57.386 58.200 -0.058 0.000 1.107 100 S CB 0.748 63.950 63.200 0.004 0.000 0.981 100 S HN 0.706 nan 8.310 nan 0.000 0.466 101 R N 3.924 124.346 120.500 -0.130 0.000 2.285 101 R HA 0.078 4.419 4.340 0.003 0.000 0.213 101 R C 0.545 176.925 176.300 0.132 0.000 1.068 101 R CA 0.936 56.957 56.100 -0.132 0.000 1.004 101 R CB -0.370 29.889 30.300 -0.069 0.000 0.873 101 R HN 0.397 nan 8.270 nan 0.000 0.467 102 N N 0.776 119.527 118.700 0.085 0.000 2.461 102 N HA 0.058 4.800 4.740 0.003 0.000 0.188 102 N C 0.755 176.294 175.510 0.049 0.000 1.134 102 N CA 0.553 53.643 53.050 0.066 0.000 0.878 102 N CB 0.321 38.832 38.487 0.039 0.000 0.972 102 N HN 0.319 nan 8.380 nan 0.000 0.456 103 L N 0.212 121.497 121.223 0.103 0.000 2.685 103 L HA 0.169 4.511 4.340 0.003 0.000 0.233 103 L C 1.891 178.676 176.870 -0.142 0.000 1.173 103 L CA 0.035 54.903 54.840 0.047 0.000 0.961 103 L CB 0.039 42.163 42.059 0.108 0.000 1.217 103 L HN 0.092 nan 8.230 nan 0.000 0.478 104 E N 0.856 120.830 120.200 -0.377 0.000 2.058 104 E HA -0.246 4.106 4.350 0.003 0.000 0.194 104 E C 2.052 178.347 176.600 -0.508 0.000 0.997 104 E CA 2.117 57.909 56.400 -1.013 0.000 0.801 104 E CB 0.208 29.413 29.700 -0.826 0.000 0.746 104 E HN 0.525 nan 8.360 nan 0.000 0.450 105 T N -1.623 112.780 114.554 -0.252 0.000 2.915 105 T HA -0.139 4.213 4.350 0.003 0.000 0.269 105 T C 1.695 176.321 174.700 -0.123 0.000 1.071 105 T CA 1.152 63.161 62.100 -0.152 0.000 1.132 105 T CB -0.177 68.640 68.868 -0.085 0.000 0.878 105 T HN 0.218 nan 8.240 nan 0.000 0.479 106 Q N 0.697 120.427 119.800 -0.117 0.000 2.311 106 Q HA 0.271 4.613 4.340 0.003 0.000 0.203 106 Q C 0.182 176.138 176.000 -0.073 0.000 0.954 106 Q CA 0.256 56.017 55.803 -0.070 0.000 0.885 106 Q CB 0.083 28.799 28.738 -0.037 0.000 0.963 106 Q HN 0.533 nan 8.270 nan 0.000 0.471 117 T N 2.398 116.958 114.554 0.010 0.000 2.916 117 T HA 0.629 4.981 4.350 0.003 0.000 0.298 117 T C -0.631 174.078 174.700 0.015 0.000 1.031 117 T CA -0.599 61.508 62.100 0.011 0.000 0.993 117 T CB 2.223 71.097 68.868 0.010 0.000 1.045 117 T HN 0.258 nan 8.240 nan 0.000 0.454 118 I N -0.159 120.422 120.570 0.018 0.000 2.892 118 I HA 0.857 5.028 4.170 0.003 0.000 0.306 118 I C 0.206 176.341 176.117 0.030 0.000 1.078 118 I CA -1.638 59.677 61.300 0.025 0.000 1.032 118 I CB 1.718 39.738 38.000 0.034 0.000 1.229 118 I HN 0.485 nan 8.210 nan 0.000 0.435 119 V N 1.294 121.229 119.914 0.036 0.000 2.872 119 V HA 0.366 4.488 4.120 0.003 0.000 0.307 119 V C 1.041 177.173 176.094 0.063 0.000 1.072 119 V CA 0.287 62.614 62.300 0.044 0.000 1.148 119 V CB 0.638 32.486 31.823 0.042 0.000 0.954 119 V HN 1.037 nan 8.190 nan 0.000 0.490 120 G N 3.850 112.678 108.800 0.047 0.000 3.455 120 G HA2 0.199 4.161 3.960 0.003 0.000 0.250 120 G HA3 0.199 4.161 3.960 0.003 0.000 0.250 120 G C -0.205 174.711 174.900 0.026 0.000 1.071 120 G CA -0.300 44.814 45.100 0.023 0.000 1.812 120 G HN 0.840 nan 8.290 nan 0.000 0.643 121 F N 1.846 121.745 119.950 -0.085 0.000 2.443 121 F HA 0.606 5.135 4.527 0.003 0.000 0.353 121 F C 0.595 176.282 175.800 -0.188 0.000 1.101 121 F CA -0.020 57.891 58.000 -0.148 0.000 1.226 121 F CB 1.114 40.032 39.000 -0.136 0.000 1.140 121 F HN 0.306 nan 8.300 nan 0.000 0.557 122 G N 4.074 112.115 108.800 -1.263 0.000 2.427 122 G HA2 0.438 4.400 3.960 0.003 0.000 0.306 122 G HA3 0.438 4.400 3.960 0.003 0.000 0.306 122 G C -2.220 171.922 174.900 -1.263 0.000 1.280 122 G CA -0.941 43.341 45.100 -1.364 0.000 0.837 122 G HN 0.474 nan 8.290 nan 0.000 0.482 123 F N 0.172 119.869 119.950 -0.421 0.000 2.520 123 F HA 0.649 5.178 4.527 0.003 0.000 0.322 123 F C 0.079 175.835 175.800 -0.074 0.000 1.103 123 F CA -0.563 57.306 58.000 -0.218 0.000 0.926 123 F CB 2.452 41.325 39.000 -0.211 0.000 1.154 123 F HN 0.555 nan 8.300 nan 0.000 0.453 124 H N 2.572 121.668 119.070 0.043 0.000 3.013 124 H HA 0.376 4.934 4.556 0.003 0.000 0.326 124 H C -1.660 173.664 175.328 -0.007 0.000 0.973 124 H CA -0.856 55.200 56.048 0.014 0.000 1.369 124 H CB 0.855 30.622 29.762 0.008 0.000 1.598 124 H HN 0.605 nan 8.280 nan 0.000 0.518 125 D N 3.601 124.094 120.400 0.156 0.000 2.423 125 D HA 0.323 4.965 4.640 0.003 0.000 0.235 125 D C -0.602 175.637 176.300 -0.102 0.000 1.011 125 D CA -0.616 53.357 54.000 -0.045 0.000 0.963 125 D CB 2.977 43.733 40.800 -0.074 0.000 1.349 125 D HN 0.178 nan 8.370 nan 0.000 0.508 126 V N 0.876 120.669 119.914 -0.201 0.000 2.540 126 V HA 0.318 4.439 4.120 0.003 0.000 0.302 126 V C -0.140 175.780 176.094 -0.289 0.000 1.035 126 V CA -0.849 61.308 62.300 -0.237 0.000 0.873 126 V CB 1.999 33.629 31.823 -0.322 0.000 0.992 126 V HN 0.293 nan 8.190 nan 0.000 0.428 127 V N 6.237 126.033 119.914 -0.197 0.000 2.333 127 V HA 0.419 4.540 4.120 0.003 0.000 0.274 127 V C 0.066 176.050 176.094 -0.183 0.000 1.028 127 V CA -0.295 61.892 62.300 -0.187 0.000 0.851 127 V CB 1.136 32.954 31.823 -0.008 0.000 1.000 127 V HN 0.669 nan 8.190 nan 0.000 0.456 128 I N 4.385 124.768 120.570 -0.311 0.000 2.337 128 I HA 0.212 4.384 4.170 0.003 0.000 0.291 128 I C 1.154 177.284 176.117 0.022 0.000 1.046 128 I CA 0.166 61.335 61.300 -0.218 0.000 1.324 128 I CB 0.967 38.697 38.000 -0.450 0.000 1.409 128 I HN 0.673 nan 8.210 nan 0.000 0.494 129 E N 2.943 123.230 120.200 0.145 0.000 2.442 129 E HA 0.053 4.404 4.350 0.003 0.000 0.195 129 E C 0.286 177.003 176.600 0.194 0.000 1.030 129 E CA 0.145 56.625 56.400 0.134 0.000 0.869 129 E CB 0.518 30.279 29.700 0.101 0.000 0.857 129 E HN 0.520 nan 8.360 nan 0.000 0.505 130 S N -0.465 115.426 115.700 0.318 0.000 2.537 130 S HA 0.217 4.689 4.470 0.003 0.000 0.270 130 S C -2.345 172.474 174.600 0.364 0.000 1.142 130 S CA -1.521 56.826 58.200 0.244 0.000 0.870 130 S CB 1.399 64.645 63.200 0.076 0.000 1.112 130 S HN -0.224 nan 8.310 nan 0.000 0.466 131 P HA 0.049 nan 4.420 nan 0.000 0.223 131 P C 0.199 177.507 177.300 0.014 0.000 1.151 131 P CA 0.558 63.416 63.100 -0.405 0.000 0.787 131 P CB -0.047 31.151 31.700 -0.838 0.000 0.788 132 V N 0.696 120.604 119.914 -0.011 0.000 2.509 132 V HA 0.084 4.206 4.120 0.003 0.000 0.284 132 V C 1.919 177.906 176.094 -0.179 0.000 1.047 132 V CA -0.098 62.184 62.300 -0.029 0.000 0.952 132 V CB 0.691 32.482 31.823 -0.055 0.000 0.988 132 V HN 0.030 nan 8.190 nan 0.000 0.469 133 H N 3.429 122.397 119.070 -0.169 0.000 2.423 133 H HA -0.106 4.452 4.556 0.003 0.000 0.297 133 H C 2.047 177.218 175.328 -0.261 0.000 1.075 133 H CA 2.030 57.900 56.048 -0.296 0.000 1.342 133 H CB 0.415 30.178 29.762 0.002 0.000 1.395 133 H HN 0.729 nan 8.280 nan 0.000 0.530 134 S N -0.511 115.125 115.700 -0.107 0.000 2.535 134 S HA 0.168 4.639 4.470 0.003 0.000 0.214 134 S C 0.609 175.152 174.600 -0.095 0.000 0.980 134 S CA -0.392 57.764 58.200 -0.074 0.000 0.907 134 S CB 0.034 63.246 63.200 0.019 0.000 0.790 134 S HN 0.230 nan 8.310 nan 0.000 0.510 135 I N 3.388 123.885 120.570 -0.121 0.000 2.441 135 I HA 0.182 4.354 4.170 0.003 0.000 0.287 135 I C 0.509 176.586 176.117 -0.066 0.000 1.049 135 I CA -0.533 60.725 61.300 -0.070 0.000 1.381 135 I CB 0.897 38.866 38.000 -0.052 0.000 1.409 135 I HN 0.403 nan 8.210 nan 0.000 0.523 136 Q N 5.281 125.070 119.800 -0.017 0.000 2.221 136 Q HA 0.241 4.583 4.340 0.003 0.000 0.242 136 Q C 0.707 176.740 176.000 0.054 0.000 0.940 136 Q CA -0.787 55.026 55.803 0.015 0.000 0.896 136 Q CB 1.736 30.499 28.738 0.042 0.000 1.226 136 Q HN 0.584 nan 8.270 nan 0.000 0.463 137 L N 2.438 123.717 121.223 0.093 0.000 2.043 137 L HA -0.257 4.084 4.340 0.003 0.000 0.212 137 L C 2.271 179.212 176.870 0.117 0.000 1.075 137 L CA 2.864 57.779 54.840 0.125 0.000 0.752 137 L CB -0.817 41.366 42.059 0.207 0.000 0.891 137 L HN 0.969 nan 8.230 nan 0.000 0.432 138 S N -1.978 113.801 115.700 0.132 0.000 2.474 138 S HA -0.142 4.330 4.470 0.003 0.000 0.235 138 S C 1.529 176.164 174.600 0.058 0.000 0.997 138 S CA 1.010 59.263 58.200 0.089 0.000 0.949 138 S CB -0.731 62.519 63.200 0.083 0.000 0.766 138 S HN 0.564 nan 8.310 nan 0.000 0.517 139 D N 1.250 121.682 120.400 0.053 0.000 2.317 139 D HA 0.224 4.866 4.640 0.003 0.000 0.211 139 D C 0.623 176.941 176.300 0.030 0.000 0.966 139 D CA 0.222 54.243 54.000 0.034 0.000 0.876 139 D CB -0.104 40.710 40.800 0.023 0.000 0.927 139 D HN 0.485 nan 8.370 nan 0.000 0.519 140 I N 2.813 123.406 120.570 0.037 0.000 2.634 140 I HA -0.041 4.131 4.170 0.003 0.000 0.284 140 I C 0.883 177.019 176.117 0.031 0.000 1.124 140 I CA -0.594 60.726 61.300 0.033 0.000 1.417 140 I CB 0.639 38.663 38.000 0.041 0.000 1.396 140 I HN -0.079 nan 8.210 nan 0.000 0.571 141 D N 6.547 126.962 120.400 0.025 0.000 2.362 141 D HA 0.074 4.716 4.640 0.003 0.000 0.242 141 D C -2.162 174.154 176.300 0.027 0.000 1.132 141 D CA -1.721 52.294 54.000 0.025 0.000 0.907 141 D CB 0.851 41.664 40.800 0.022 0.000 1.195 141 D HN 0.173 nan 8.370 nan 0.000 0.429 142 P HA -0.178 nan 4.420 nan 0.000 0.217 142 P C 1.655 178.974 177.300 0.031 0.000 1.151 142 P CA 0.806 63.925 63.100 0.031 0.000 0.849 142 P CB 0.206 31.928 31.700 0.037 0.000 0.787 143 V N -0.415 119.518 119.914 0.030 0.000 2.427 143 V HA -0.159 3.963 4.120 0.003 0.000 0.248 143 V C 2.558 178.666 176.094 0.023 0.000 1.051 143 V CA 2.456 64.773 62.300 0.028 0.000 1.048 143 V CB -1.796 30.043 31.823 0.027 0.000 0.666 143 V HN 0.188 nan 8.190 nan 0.000 0.456 144 G N -0.152 108.661 108.800 0.023 0.000 2.408 144 G HA2 -0.186 3.776 3.960 0.003 0.000 0.217 144 G HA3 -0.186 3.776 3.960 0.003 0.000 0.217 144 G C 1.555 176.463 174.900 0.014 0.000 1.150 144 G CA 0.884 45.998 45.100 0.022 0.000 0.776 144 G HN 0.497 nan 8.290 nan 0.000 0.542 145 I N 1.281 121.861 120.570 0.017 0.000 2.252 145 I HA -0.062 4.110 4.170 0.003 0.000 0.245 145 I C 3.112 179.224 176.117 -0.008 0.000 1.102 145 I CA 0.895 62.201 61.300 0.009 0.000 1.385 145 I CB -0.592 37.422 38.000 0.023 0.000 1.064 145 I HN 0.224 nan 8.210 nan 0.000 0.414 146 G N 0.885 109.690 108.800 0.009 0.000 2.513 146 G HA2 -0.293 3.669 3.960 0.003 0.000 0.219 146 G HA3 -0.293 3.669 3.960 0.003 0.000 0.219 146 G C 1.275 176.172 174.900 -0.005 0.000 1.160 146 G CA 1.264 46.373 45.100 0.014 0.000 0.767 146 G HN 0.303 nan 8.290 nan 0.000 0.571 147 D N 0.605 121.001 120.400 -0.007 0.000 2.117 147 D HA -0.087 4.555 4.640 0.003 0.000 0.197 147 D C 2.574 178.839 176.300 -0.058 0.000 0.987 147 D CA 0.614 54.607 54.000 -0.012 0.000 0.829 147 D CB -0.235 40.571 40.800 0.010 0.000 0.961 147 D HN 0.405 nan 8.370 nan 0.000 0.460 148 I N 0.638 121.140 120.570 -0.113 0.000 2.163 148 I HA -0.271 3.901 4.170 0.003 0.000 0.243 148 I C 2.469 178.278 176.117 -0.513 0.000 1.085 148 I CA 0.804 61.925 61.300 -0.299 0.000 1.347 148 I CB -0.250 37.579 38.000 -0.285 0.000 1.044 148 I HN -0.034 nan 8.210 nan 0.000 0.408 149 L N 0.050 121.107 121.223 -0.276 0.000 2.042 149 L HA -0.240 4.102 4.340 0.003 0.000 0.210 149 L C 2.474 179.398 176.870 0.091 0.000 1.076 149 L CA 1.113 55.930 54.840 -0.038 0.000 0.749 149 L CB -0.515 41.640 42.059 0.161 0.000 0.893 149 L HN 0.252 nan 8.230 nan 0.000 0.432 150 I N 0.019 120.596 120.570 0.010 0.000 2.394 150 I HA -0.206 3.966 4.170 0.003 0.000 0.251 150 I C 2.743 178.895 176.117 0.059 0.000 1.136 150 I CA 1.411 62.724 61.300 0.021 0.000 1.425 150 I CB -1.390 36.606 38.000 -0.008 0.000 1.079 150 I HN 0.186 nan 8.210 nan 0.000 0.425 151 A N 0.079 122.931 122.820 0.053 0.000 1.930 151 A HA -0.209 4.113 4.320 0.003 0.000 0.217 151 A C 2.143 179.905 177.584 0.296 0.000 1.175 151 A CA 1.124 53.282 52.037 0.202 0.000 0.627 151 A CB -0.734 18.343 19.000 0.129 0.000 0.815 151 A HN 0.307 nan 8.150 nan 0.000 0.443 152 Y N 0.366 120.773 120.300 0.178 0.000 2.128 152 Y HA -0.211 4.341 4.550 0.004 0.000 0.284 152 Y C 2.376 178.399 175.900 0.205 0.000 1.154 152 Y CA 1.280 59.474 58.100 0.155 0.000 1.149 152 Y CB -0.808 37.738 38.460 0.144 0.000 0.976 152 Y HN 0.414 nan 8.280 nan 0.000 0.505 153 K N 0.893 121.550 120.400 0.429 0.000 2.009 153 K HA -0.272 4.050 4.320 0.003 0.000 0.210 153 K C 2.301 178.962 176.600 0.102 0.000 1.049 153 K CA 2.061 58.480 56.287 0.221 0.000 0.929 153 K CB -0.251 32.270 32.500 0.035 0.000 0.714 153 K HN 0.222 nan 8.250 nan 0.000 0.440 154 K N 0.376 120.806 120.400 0.050 0.000 2.032 154 K HA -0.238 4.084 4.320 0.003 0.000 0.209 154 K C 2.357 178.931 176.600 -0.044 0.000 1.048 154 K CA 1.698 57.926 56.287 -0.098 0.000 0.927 154 K CB -0.161 32.141 32.500 -0.331 0.000 0.712 154 K HN -0.014 nan 8.250 nan 0.000 0.441 155 R N 1.239 121.833 120.500 0.156 0.000 2.081 155 R HA -0.020 4.322 4.340 0.003 0.000 0.235 155 R C 2.032 178.338 176.300 0.011 0.000 1.131 155 R CA 1.429 57.634 56.100 0.175 0.000 0.960 155 R CB -0.640 29.814 30.300 0.257 0.000 0.856 155 R HN 0.341 nan 8.270 nan 0.000 0.436 156 I N 0.813 121.381 120.570 -0.003 0.000 2.163 156 I HA -0.333 3.839 4.170 0.003 0.000 0.243 156 I C 1.713 177.728 176.117 -0.169 0.000 1.085 156 I CA 1.552 62.780 61.300 -0.121 0.000 1.347 156 I CB -0.436 37.470 38.000 -0.156 0.000 1.044 156 I HN 0.231 nan 8.210 nan 0.000 0.408 157 N N 0.500 119.128 118.700 -0.121 0.000 2.205 157 N HA -0.209 4.533 4.740 0.003 0.000 0.186 157 N C 1.825 177.290 175.510 -0.075 0.000 1.015 157 N CA 1.231 54.225 53.050 -0.093 0.000 0.862 157 N CB -0.223 38.241 38.487 -0.038 0.000 0.986 157 N HN 0.522 nan 8.380 nan 0.000 0.429 158 Q N 0.150 119.905 119.800 -0.075 0.000 2.046 158 Q HA 0.021 4.363 4.340 0.003 0.000 0.200 158 Q C 2.089 178.068 176.000 -0.034 0.000 0.975 158 Q CA 0.889 56.656 55.803 -0.060 0.000 0.836 158 Q CB -0.012 28.688 28.738 -0.065 0.000 0.896 158 Q HN 0.394 nan 8.270 nan 0.000 0.428 159 I N 0.563 121.070 120.570 -0.105 0.000 2.439 159 I HA -0.185 3.987 4.170 0.003 0.000 0.251 159 I C 2.197 178.361 176.117 0.078 0.000 1.139 159 I CA 0.685 61.911 61.300 -0.123 0.000 1.438 159 I CB -0.246 37.627 38.000 -0.211 0.000 1.085 159 I HN 0.107 nan 8.210 nan 0.000 0.427 160 A N -0.019 122.799 122.820 -0.003 0.000 2.172 160 A HA -0.157 4.165 4.320 0.003 0.000 0.216 160 A C 2.080 179.696 177.584 0.053 0.000 1.154 160 A CA 0.985 53.028 52.037 0.010 0.000 0.701 160 A CB -0.307 18.645 19.000 -0.079 0.000 0.789 160 A HN 0.366 nan 8.150 nan 0.000 0.465 161 Q N 0.277 120.113 119.800 0.059 0.000 2.436 161 Q HA -0.035 4.307 4.340 0.003 0.000 0.209 161 Q C -0.254 175.692 176.000 -0.091 0.000 0.965 161 Q CA 0.627 56.413 55.803 -0.028 0.000 0.910 161 Q CB -0.161 28.520 28.738 -0.095 0.000 0.980 161 Q HN 0.772 nan 8.270 nan 0.000 0.491 162 H N 1.097 120.220 119.070 0.088 0.000 2.640 162 H HA 0.089 4.647 4.556 0.003 0.000 0.297 162 H C 0.247 175.664 175.328 0.148 0.000 1.073 162 H CA -0.415 55.732 56.048 0.164 0.000 1.305 162 H CB 1.138 31.113 29.762 0.354 0.000 1.404 162 H HN 0.045 nan 8.280 nan 0.000 0.459 163 D N 1.862 122.358 120.400 0.160 0.000 2.221 163 D HA -0.136 4.506 4.640 0.003 0.000 0.204 163 D C 1.807 178.200 176.300 0.155 0.000 0.982 163 D CA 1.192 55.266 54.000 0.124 0.000 0.857 163 D CB 0.221 41.060 40.800 0.065 0.000 0.934 163 D HN 0.541 nan 8.370 nan 0.000 0.475 164 S N -0.128 115.694 115.700 0.204 0.000 2.515 164 S HA -0.046 4.426 4.470 0.003 0.000 0.231 164 S C 1.044 175.838 174.600 0.323 0.000 0.987 164 S CA 0.065 58.398 58.200 0.223 0.000 0.936 164 S CB 0.224 63.501 63.200 0.128 0.000 0.766 164 S HN 0.036 nan 8.310 nan 0.000 0.528 165 I N 3.330 124.099 120.570 0.332 0.000 2.365 165 I HA 0.329 4.501 4.170 0.003 0.000 0.291 165 I C 0.448 176.671 176.117 0.176 0.000 1.004 165 I CA -0.337 61.114 61.300 0.251 0.000 1.311 165 I CB 0.928 39.081 38.000 0.254 0.000 1.401 165 I HN 0.172 nan 8.210 nan 0.000 0.491 166 N N 4.670 123.464 118.700 0.156 0.000 2.332 166 N HA 0.046 4.787 4.740 0.003 0.000 0.190 166 N C -0.554 175.091 175.510 0.225 0.000 1.117 166 N CA 0.346 53.493 53.050 0.162 0.000 0.883 166 N CB 1.300 39.872 38.487 0.141 0.000 1.089 166 N HN 0.604 nan 8.380 nan 0.000 0.480 167 Y N 0.148 120.468 120.300 0.034 0.000 2.519 167 Y HA 0.466 5.018 4.550 0.004 0.000 0.336 167 Y C -1.671 174.225 175.900 -0.008 0.000 1.089 167 Y CA -0.881 57.227 58.100 0.013 0.000 1.025 167 Y CB 1.468 39.929 38.460 0.002 0.000 1.318 167 Y HN -0.247 nan 8.280 nan 0.000 0.452 168 I N 4.916 125.057 120.570 -0.716 0.000 2.418 168 I HA 0.285 4.457 4.170 0.003 0.000 0.287 168 I C -1.028 174.730 176.117 -0.599 0.000 1.008 168 I CA -0.820 60.205 61.300 -0.458 0.000 1.104 168 I CB 1.854 39.665 38.000 -0.315 0.000 1.264 168 I HN 0.483 nan 8.210 nan 0.000 0.438 169 Q N 6.001 125.669 119.800 -0.221 0.000 2.360 169 Q HA 0.404 4.746 4.340 0.003 0.000 0.254 169 Q C -1.292 174.674 176.000 -0.057 0.000 0.975 169 Q CA -0.350 55.403 55.803 -0.084 0.000 0.912 169 Q CB 1.269 30.050 28.738 0.071 0.000 1.212 169 Q HN 0.502 nan 8.270 nan 0.000 0.452 170 V N 7.043 126.818 119.914 -0.231 0.000 2.432 170 V HA 0.605 4.727 4.120 0.003 0.000 0.275 170 V C -0.310 175.673 176.094 -0.185 0.000 1.043 170 V CA -0.332 61.730 62.300 -0.397 0.000 0.925 170 V CB -0.204 31.127 31.823 -0.820 0.000 0.985 170 V HN 0.717 nan 8.190 nan 0.000 0.466 171 F N 2.388 122.128 119.950 -0.349 0.000 2.686 171 F HA 0.836 5.366 4.527 0.005 0.000 0.311 171 F C -0.894 174.672 175.800 -0.390 0.000 1.128 171 F CA -1.358 56.463 58.000 -0.298 0.000 0.946 171 F CB 2.075 40.946 39.000 -0.215 0.000 1.336 171 F HN 0.375 nan 8.300 nan 0.000 0.457 172 K N 1.500 121.649 120.400 -0.417 0.000 2.427 172 K HA 0.530 4.852 4.320 0.003 0.000 0.252 172 K C -1.882 174.532 176.600 -0.309 0.000 0.931 172 K CA -0.808 55.129 56.287 -0.583 0.000 0.793 172 K CB 1.559 33.395 32.500 -1.107 0.000 1.211 172 K HN 0.778 nan 8.250 nan 0.000 0.426 173 N N 3.180 121.704 118.700 -0.294 0.000 2.342 173 N HA 0.185 4.927 4.740 0.003 0.000 0.293 173 N C -1.538 173.727 175.510 -0.408 0.000 1.026 173 N CA -0.538 52.366 53.050 -0.244 0.000 0.857 173 N CB 1.988 40.434 38.487 -0.069 0.000 1.256 173 N HN 0.579 nan 8.380 nan 0.000 0.484 174 Q N 1.112 120.591 119.800 -0.534 0.000 2.309 174 Q HA 0.566 4.908 4.340 0.003 0.000 0.270 174 Q C -0.743 175.071 176.000 -0.310 0.000 1.023 174 Q CA -0.654 54.832 55.803 -0.529 0.000 0.758 174 Q CB 0.974 29.142 28.738 -0.951 0.000 1.247 174 Q HN 0.813 nan 8.270 nan 0.000 0.455 175 G N 1.783 110.485 108.800 -0.164 0.000 2.906 175 G HA2 0.025 3.986 3.960 0.003 0.000 0.686 175 G HA3 0.025 3.986 3.960 0.003 0.000 0.686 175 G C 0.296 175.166 174.900 -0.051 0.000 1.170 175 G CA -0.296 44.753 45.100 -0.085 0.000 0.775 175 G HN 0.850 nan 8.290 nan 0.000 0.630 176 A N 1.578 124.384 122.820 -0.023 0.000 1.917 176 A HA 0.050 4.372 4.320 0.003 0.000 0.219 176 A C 2.792 180.371 177.584 -0.009 0.000 1.182 176 A CA 3.246 55.277 52.037 -0.010 0.000 0.633 176 A CB -0.662 18.335 19.000 -0.004 0.000 0.819 176 A HN 2.416 nan 8.150 nan 0.000 0.448 177 S N -0.976 114.719 115.700 -0.009 0.000 2.561 177 S HA 0.368 4.840 4.470 0.003 0.000 0.225 177 S C 1.317 175.912 174.600 -0.007 0.000 0.977 177 S CA 0.826 59.025 58.200 -0.002 0.000 0.926 177 S CB -0.169 63.034 63.200 0.006 0.000 0.769 177 S HN 0.965 nan 8.310 nan 0.000 0.533 178 A N 0.106 122.911 122.820 -0.025 0.000 2.465 178 A HA 0.676 4.998 4.320 0.003 0.000 0.255 178 A C 1.477 179.043 177.584 -0.030 0.000 1.274 178 A CA 0.140 52.154 52.037 -0.038 0.000 0.920 178 A CB -0.733 18.223 19.000 -0.072 0.000 1.033 178 A HN 1.412 nan 8.150 nan 0.000 0.516 179 G N -1.553 107.240 108.800 -0.011 0.000 2.175 179 G HA2 0.089 4.051 3.960 0.003 0.000 0.244 179 G HA3 0.089 4.051 3.960 0.003 0.000 0.244 179 G C 0.463 175.387 174.900 0.039 0.000 0.982 179 G CA 0.117 45.226 45.100 0.015 0.000 0.641 179 G HN 1.634 nan 8.290 nan 0.000 0.527 180 A N 0.565 123.394 122.820 0.015 0.000 2.450 180 A HA 0.708 5.030 4.320 0.003 0.000 0.255 180 A C 1.446 179.067 177.584 0.062 0.000 1.096 180 A CA 1.198 53.269 52.037 0.058 0.000 0.778 180 A CB 0.543 19.550 19.000 0.011 0.000 1.031 180 A HN 1.619 nan 8.150 nan 0.000 0.494 181 S N 2.045 117.798 115.700 0.090 0.000 2.505 181 S HA 0.268 4.740 4.470 0.003 0.000 0.216 181 S C 0.467 175.068 174.600 0.001 0.000 1.018 181 S CA -0.103 58.112 58.200 0.024 0.000 0.911 181 S CB 0.084 63.279 63.200 -0.007 0.000 0.818 181 S HN 0.571 nan 8.310 nan 0.000 0.497 182 M N 2.682 122.313 119.600 0.052 0.000 2.311 182 M HA 0.426 4.908 4.480 0.003 0.000 0.325 182 M C 0.984 177.362 176.300 0.129 0.000 1.061 182 M CA -0.254 55.037 55.300 -0.016 0.000 0.957 182 M CB 1.506 33.940 32.600 -0.277 0.000 1.646 182 M HN 0.338 nan 8.290 nan 0.000 0.434 183 S N 1.071 116.818 115.700 0.079 0.000 2.436 183 S HA -0.050 4.422 4.470 0.003 0.000 0.228 183 S C 0.734 175.306 174.600 -0.046 0.000 1.014 183 S CA 0.463 58.689 58.200 0.044 0.000 0.950 183 S CB -0.453 62.792 63.200 0.074 0.000 0.784 183 S HN 0.792 nan 8.310 nan 0.000 0.504 184 H N 2.169 121.136 119.070 -0.171 0.000 2.897 184 H HA 0.344 4.902 4.556 0.003 0.000 0.347 184 H C 0.201 175.639 175.328 0.183 0.000 1.068 184 H CA 0.542 56.492 56.048 -0.164 0.000 1.426 184 H CB 0.478 30.290 29.762 0.083 0.000 1.410 184 H HN 0.267 nan 8.280 nan 0.000 0.597 185 S N 4.180 119.984 115.700 0.174 0.000 2.516 185 S HA 0.115 4.587 4.470 0.003 0.000 0.282 185 S C -0.887 173.934 174.600 0.369 0.000 1.286 185 S CA -0.240 58.075 58.200 0.191 0.000 1.066 185 S CB -0.250 62.987 63.200 0.062 0.000 0.884 185 S HN 0.817 nan 8.310 nan 0.000 0.491 186 H N 0.501 119.625 119.070 0.090 0.000 2.987 186 H HA 0.604 5.161 4.556 0.003 0.000 0.316 186 H C -1.340 173.952 175.328 -0.061 0.000 1.380 186 H CA -0.794 55.265 56.048 0.018 0.000 1.160 186 H CB 0.613 30.390 29.762 0.025 0.000 1.865 186 H HN 0.591 nan 8.280 nan 0.000 0.521 187 S N 0.514 116.141 115.700 -0.123 0.000 2.697 187 S HA 0.648 5.120 4.470 0.003 0.000 0.289 187 S C -0.853 173.590 174.600 -0.262 0.000 1.149 187 S CA -0.991 57.047 58.200 -0.271 0.000 0.850 187 S CB 3.093 66.200 63.200 -0.156 0.000 1.151 187 S HN 0.731 nan 8.310 nan 0.000 0.491 188 Q N -0.315 119.122 119.800 -0.605 0.000 2.456 188 Q HA 0.635 4.977 4.340 0.003 0.000 0.283 188 Q C -1.519 174.088 176.000 -0.656 0.000 1.084 188 Q CA -0.702 54.732 55.803 -0.615 0.000 0.801 188 Q CB 2.578 30.823 28.738 -0.822 0.000 1.434 188 Q HN 0.686 nan 8.270 nan 0.000 0.419 189 M N 1.895 121.327 119.600 -0.280 0.000 2.263 189 M HA 0.514 4.996 4.480 0.003 0.000 0.295 189 M C -1.269 175.032 176.300 0.002 0.000 1.028 189 M CA -0.441 54.758 55.300 -0.169 0.000 0.921 189 M CB 2.054 34.566 32.600 -0.147 0.000 1.601 189 M HN 0.339 nan 8.290 nan 0.000 0.440 190 M N 2.557 122.170 119.600 0.022 0.000 2.134 190 M HA 0.565 5.047 4.480 0.003 0.000 0.310 190 M C -0.746 175.531 176.300 -0.038 0.000 0.966 190 M CA -0.438 54.843 55.300 -0.032 0.000 0.922 190 M CB 1.792 34.355 32.600 -0.062 0.000 1.537 190 M HN 0.818 nan 8.290 nan 0.000 0.424 191 A N 5.880 128.684 122.820 -0.025 0.000 2.274 191 A HA 0.818 5.140 4.320 0.003 0.000 0.309 191 A C -0.617 176.914 177.584 -0.088 0.000 1.226 191 A CA -0.540 51.486 52.037 -0.018 0.000 0.853 191 A CB 0.621 19.690 19.000 0.114 0.000 1.146 191 A HN 0.891 nan 8.150 nan 0.000 0.518 192 L N 3.988 125.194 121.223 -0.029 0.000 2.334 192 L HA 0.487 4.829 4.340 0.003 0.000 0.273 192 L C -1.569 175.315 176.870 0.023 0.000 1.013 192 L CA -2.021 52.804 54.840 -0.026 0.000 0.816 192 L CB 2.446 44.534 42.059 0.049 0.000 1.278 192 L HN 0.529 nan 8.230 nan 0.000 0.431 193 P HA 0.013 nan 4.420 nan 0.000 0.249 193 P C -0.258 177.100 177.300 0.097 0.000 1.229 193 P CA 0.417 63.585 63.100 0.114 0.000 0.788 193 P CB 0.317 32.112 31.700 0.158 0.000 1.072 194 V N -4.184 115.775 119.914 0.075 0.000 3.078 194 V HA 0.507 4.629 4.120 0.003 0.000 0.311 194 V C -0.256 175.876 176.094 0.064 0.000 1.138 194 V CA -1.359 60.978 62.300 0.061 0.000 1.007 194 V CB 2.067 33.909 31.823 0.033 0.000 1.045 194 V HN -0.361 nan 8.190 nan 0.000 0.432 195 V N 4.461 124.398 119.914 0.038 0.000 2.455 195 V HA 0.364 4.486 4.120 0.003 0.000 0.273 195 V C -1.543 174.500 176.094 -0.085 0.000 1.045 195 V CA -0.696 61.589 62.300 -0.026 0.000 0.976 195 V CB 0.722 32.535 31.823 -0.017 0.000 0.993 195 V HN 0.972 nan 8.190 nan 0.000 0.475 196 P HA 0.358 nan 4.420 nan 0.000 0.279 196 P C -2.361 174.865 177.300 -0.123 0.000 1.276 196 P CA -1.981 61.044 63.100 -0.126 0.000 0.801 196 P CB 0.584 32.209 31.700 -0.125 0.000 1.127 197 P HA -0.179 nan 4.420 nan 0.000 0.216 197 P C 1.592 178.870 177.300 -0.037 0.000 1.150 197 P CA 2.294 65.371 63.100 -0.038 0.000 0.843 197 P CB -0.596 31.096 31.700 -0.013 0.000 0.787 198 T N -3.675 110.853 114.554 -0.044 0.000 2.867 198 T HA -0.074 4.278 4.350 0.003 0.000 0.268 198 T C 1.784 176.458 174.700 -0.042 0.000 1.057 198 T CA 1.111 63.204 62.100 -0.012 0.000 1.136 198 T CB -1.386 67.508 68.868 0.043 0.000 0.874 198 T HN -0.109 nan 8.240 nan 0.000 0.466 199 V N 1.734 121.564 119.914 -0.140 0.000 2.323 199 V HA -0.123 3.999 4.120 0.003 0.000 0.244 199 V C 3.074 179.124 176.094 -0.074 0.000 1.041 199 V CA 1.870 64.062 62.300 -0.179 0.000 1.025 199 V CB -1.027 30.502 31.823 -0.491 0.000 0.656 199 V HN 0.494 nan 8.190 nan 0.000 0.451 200 S N 0.605 116.264 115.700 -0.068 0.000 2.365 200 S HA -0.233 4.239 4.470 0.003 0.000 0.225 200 S C 2.236 176.843 174.600 0.012 0.000 1.039 200 S CA 1.988 60.179 58.200 -0.014 0.000 1.033 200 S CB -0.415 62.776 63.200 -0.015 0.000 0.887 200 S HN 0.624 nan 8.310 nan 0.000 0.447 201 S N 1.081 116.785 115.700 0.006 0.000 2.368 201 S HA -0.134 4.338 4.470 0.003 0.000 0.225 201 S C 1.901 176.520 174.600 0.032 0.000 1.030 201 S CA 1.335 59.547 58.200 0.019 0.000 0.999 201 S CB -0.313 62.899 63.200 0.019 0.000 0.844 201 S HN 0.509 nan 8.310 nan 0.000 0.459 202 R N 1.190 121.712 120.500 0.037 0.000 2.073 202 R HA -0.041 4.301 4.340 0.003 0.000 0.234 202 R C 2.192 178.555 176.300 0.105 0.000 1.134 202 R CA 1.266 57.404 56.100 0.064 0.000 0.952 202 R CB -0.529 29.815 30.300 0.073 0.000 0.850 202 R HN 0.332 nan 8.270 nan 0.000 0.433 203 L N 0.793 122.084 121.223 0.114 0.000 2.013 203 L HA -0.259 4.083 4.340 0.003 0.000 0.212 203 L C 2.103 179.068 176.870 0.158 0.000 1.073 203 L CA 1.614 56.566 54.840 0.186 0.000 0.753 203 L CB -0.558 41.587 42.059 0.143 0.000 0.890 203 L HN 0.299 nan 8.230 nan 0.000 0.432 204 D N -0.180 120.270 120.400 0.083 0.000 2.097 204 D HA -0.130 4.512 4.640 0.003 0.000 0.195 204 D C 2.116 178.424 176.300 0.013 0.000 0.989 204 D CA 1.572 55.596 54.000 0.041 0.000 0.827 204 D CB -0.434 40.385 40.800 0.032 0.000 0.966 204 D HN 0.345 nan 8.370 nan 0.000 0.456 205 G N 0.159 108.974 108.800 0.024 0.000 2.402 205 G HA2 -0.223 3.739 3.960 0.003 0.000 0.216 205 G HA3 -0.223 3.739 3.960 0.003 0.000 0.216 205 G C 1.707 176.627 174.900 0.033 0.000 1.162 205 G CA 1.826 46.936 45.100 0.017 0.000 0.777 205 G HN 0.417 nan 8.290 nan 0.000 0.539 206 T N -0.691 113.897 114.554 0.057 0.000 2.821 206 T HA -0.033 4.319 4.350 0.003 0.000 0.267 206 T C 2.122 176.744 174.700 -0.129 0.000 1.046 206 T CA 1.638 63.801 62.100 0.104 0.000 1.139 206 T CB -0.168 68.856 68.868 0.260 0.000 0.871 206 T HN 0.365 nan 8.240 nan 0.000 0.454 207 K N 1.112 121.241 120.400 -0.453 0.000 2.026 207 K HA -0.188 4.134 4.320 0.003 0.000 0.208 207 K C 1.904 178.317 176.600 -0.311 0.000 1.048 207 K CA 1.951 57.680 56.287 -0.931 0.000 0.929 207 K CB -0.339 31.823 32.500 -0.564 0.000 0.713 207 K HN 0.223 nan 8.250 nan 0.000 0.439 208 D N -0.287 120.040 120.400 -0.122 0.000 2.123 208 D HA -0.195 4.447 4.640 0.003 0.000 0.196 208 D C 1.717 178.014 176.300 -0.004 0.000 0.992 208 D CA 1.126 55.102 54.000 -0.040 0.000 0.833 208 D CB -0.374 40.422 40.800 -0.006 0.000 0.954 208 D HN 0.322 nan 8.370 nan 0.000 0.455 209 Y N -0.104 120.154 120.300 -0.070 0.000 2.200 209 Y HA -0.210 4.341 4.550 0.003 0.000 0.290 209 Y C 2.195 178.084 175.900 -0.018 0.000 1.137 209 Y CA 1.258 59.333 58.100 -0.042 0.000 1.163 209 Y CB -0.343 38.105 38.460 -0.020 0.000 0.988 209 Y HN -0.066 nan 8.280 nan 0.000 0.518 210 F N 1.024 120.945 119.950 -0.047 0.000 2.134 210 F HA -0.177 4.351 4.527 0.003 0.000 0.299 210 F C 2.109 177.828 175.800 -0.135 0.000 1.097 210 F CA 2.064 60.020 58.000 -0.073 0.000 1.264 210 F CB -0.243 38.730 39.000 -0.044 0.000 1.001 210 F HN 0.078 nan 8.300 nan 0.000 0.479 211 E N -0.368 119.786 120.200 -0.077 0.000 2.150 211 E HA -0.240 4.112 4.350 0.003 0.000 0.193 211 E C 1.907 178.374 176.600 -0.221 0.000 0.985 211 E CA 1.231 57.549 56.400 -0.137 0.000 0.814 211 E CB -0.151 29.523 29.700 -0.044 0.000 0.752 211 E HN 0.386 nan 8.360 nan 0.000 0.466 212 E N -0.026 120.025 120.200 -0.248 0.000 2.107 212 E HA -0.100 4.252 4.350 0.003 0.000 0.191 212 E C 1.845 178.230 176.600 -0.359 0.000 0.982 212 E CA 1.733 57.967 56.400 -0.276 0.000 0.809 212 E CB 0.194 29.732 29.700 -0.270 0.000 0.756 212 E HN 0.295 nan 8.360 nan 0.000 0.459 213 T N -5.352 108.905 114.554 -0.494 0.000 2.975 213 T HA 0.332 4.684 4.350 0.003 0.000 0.261 213 T C 1.472 175.926 174.700 -0.409 0.000 0.984 213 T CA 0.392 62.213 62.100 -0.466 0.000 0.911 213 T CB 0.627 69.106 68.868 -0.649 0.000 1.127 213 T HN 0.249 nan 8.240 nan 0.000 0.514 214 G N 1.685 110.141 108.800 -0.574 0.000 2.162 214 G HA2 -0.239 3.722 3.960 0.003 0.000 0.260 214 G HA3 -0.239 3.722 3.960 0.003 0.000 0.260 214 G C -0.134 174.466 174.900 -0.500 0.000 0.976 214 G CA 0.443 45.102 45.100 -0.735 0.000 0.655 214 G HN 0.716 nan 8.290 nan 0.000 0.533 215 K N -0.777 119.500 120.400 -0.207 0.000 2.267 215 K HA 0.596 4.918 4.320 0.003 0.000 0.246 215 K C -0.064 176.817 176.600 0.468 0.000 0.954 215 K CA -0.591 55.787 56.287 0.152 0.000 0.824 215 K CB 2.273 34.844 32.500 0.119 0.000 1.167 215 K HN 0.274 nan 8.250 nan 0.000 0.431 216 C N 2.628 122.172 119.300 0.405 0.000 2.415 216 C HA 0.166 4.628 4.460 0.003 0.000 0.369 216 C C 2.156 177.294 174.990 0.247 0.000 1.279 216 C CA -0.648 58.602 59.018 0.385 0.000 1.886 216 C CB -1.318 26.626 27.740 0.341 0.000 2.468 216 C HN 1.079 nan 8.230 nan 0.000 0.553 217 C N 4.392 123.773 119.300 0.136 0.000 2.432 217 C HA -0.001 4.461 4.460 0.003 0.000 0.280 217 C C 2.131 177.038 174.990 -0.139 0.000 1.353 217 C CA 0.659 59.583 59.018 -0.156 0.000 1.766 217 C CB -1.734 25.687 27.740 -0.532 0.000 1.924 217 C HN 0.894 nan 8.230 nan 0.000 0.509 218 L N 0.195 121.325 121.223 -0.154 0.000 2.313 218 L HA -0.022 4.320 4.340 0.003 0.000 0.214 218 L C 2.770 179.428 176.870 -0.354 0.000 1.119 218 L CA 0.791 55.411 54.840 -0.366 0.000 0.809 218 L CB -0.587 41.021 42.059 -0.752 0.000 0.933 218 L HN 0.403 nan 8.230 nan 0.000 0.449 219 C N 0.213 119.457 119.300 -0.092 0.000 2.432 219 C HA -0.109 4.353 4.460 0.003 0.000 0.280 219 C C 2.124 177.127 174.990 0.022 0.000 1.353 219 C CA 0.569 59.641 59.018 0.090 0.000 1.766 219 C CB -0.718 27.154 27.740 0.220 0.000 1.924 219 C HN 0.452 nan 8.230 nan 0.000 0.509 220 E N 0.608 120.796 120.200 -0.019 0.000 2.403 220 E HA 0.137 4.489 4.350 0.003 0.000 0.187 220 E C 1.825 178.357 176.600 -0.113 0.000 1.073 220 E CA 0.141 56.508 56.400 -0.054 0.000 0.888 220 E CB 0.054 29.721 29.700 -0.055 0.000 1.035 220 E HN 0.645 nan 8.360 nan 0.000 0.471 221 A N 1.573 124.348 122.820 -0.076 0.000 1.940 221 A HA -0.231 4.091 4.320 0.003 0.000 0.219 221 A C 1.964 179.510 177.584 -0.064 0.000 1.176 221 A CA 1.304 53.332 52.037 -0.015 0.000 0.631 221 A CB -0.125 18.910 19.000 0.057 0.000 0.814 221 A HN 0.090 nan 8.150 nan 0.000 0.446 222 K N 0.194 120.557 120.400 -0.061 0.000 2.288 222 K HA -0.074 4.248 4.320 0.003 0.000 0.201 222 K C 2.086 178.609 176.600 -0.127 0.000 1.048 222 K CA 1.401 57.648 56.287 -0.066 0.000 0.956 222 K CB -0.064 32.416 32.500 -0.034 0.000 0.746 222 K HN 0.678 nan 8.250 nan 0.000 0.461 223 S N -0.136 115.468 115.700 -0.161 0.000 2.492 223 S HA 0.132 4.604 4.470 0.003 0.000 0.218 223 S C 1.602 176.001 174.600 -0.336 0.000 1.016 223 S CA 0.068 58.146 58.200 -0.203 0.000 0.916 223 S CB 0.271 63.382 63.200 -0.148 0.000 0.791 223 S HN 0.004 nan 8.310 nan 0.000 0.513 224 K N 0.686 120.825 120.400 -0.434 0.000 2.308 224 K HA 0.327 4.649 4.320 0.003 0.000 0.197 224 K C 0.382 176.439 176.600 -0.905 0.000 1.049 224 K CA 0.653 56.527 56.287 -0.688 0.000 0.991 224 K CB -0.078 31.967 32.500 -0.759 0.000 0.836 224 K HN 0.539 nan 8.250 nan 0.000 0.500 225 H N -1.075 117.734 119.070 -0.434 0.000 2.771 225 H HA 0.328 4.886 4.556 0.003 0.000 0.344 225 H C -0.540 174.403 175.328 -0.642 0.000 1.260 225 H CA -0.923 54.840 56.048 -0.474 0.000 1.276 225 H CB 0.534 30.148 29.762 -0.248 0.000 1.881 225 H HN -0.218 nan 8.280 nan 0.000 0.615 226 F N 0.726 120.726 119.950 0.083 0.000 2.334 226 F HA 0.206 4.735 4.527 0.003 0.000 0.367 226 F C 0.448 176.253 175.800 0.008 0.000 1.115 226 F CA -0.684 57.326 58.000 0.017 0.000 1.116 226 F CB 0.699 39.688 39.000 -0.018 0.000 1.230 226 F HN -0.003 nan 8.300 nan 0.000 0.484 227 V N 5.305 125.287 119.914 0.113 0.000 2.673 227 V HA -0.019 4.103 4.120 0.003 0.000 0.303 227 V C 0.993 177.141 176.094 0.089 0.000 1.046 227 V CA 0.655 63.004 62.300 0.081 0.000 1.126 227 V CB 0.782 32.635 31.823 0.050 0.000 0.934 227 V HN 0.787 nan 8.190 nan 0.000 0.487 228 I N 1.370 121.986 120.570 0.077 0.000 3.393 228 I HA 0.261 4.433 4.170 0.003 0.000 0.250 228 I C 0.386 176.541 176.117 0.063 0.000 1.122 228 I CA 0.504 61.846 61.300 0.070 0.000 1.484 228 I CB 0.438 38.481 38.000 0.070 0.000 1.468 228 I HN 0.579 nan 8.210 nan 0.000 0.461 229 D N 0.273 120.714 120.400 0.067 0.000 2.570 229 D HA 0.379 5.021 4.640 0.003 0.000 0.244 229 D C -1.224 175.120 176.300 0.072 0.000 1.178 229 D CA -0.303 53.735 54.000 0.063 0.000 0.881 229 D CB 3.137 43.974 40.800 0.062 0.000 1.453 229 D HN 0.031 nan 8.370 nan 0.000 0.447 230 E N 0.391 120.631 120.200 0.067 0.000 2.308 230 E HA 0.445 4.797 4.350 0.003 0.000 0.275 230 E C -0.989 175.655 176.600 0.074 0.000 0.890 230 E CA -0.476 55.968 56.400 0.073 0.000 0.754 230 E CB 1.651 31.380 29.700 0.047 0.000 1.207 230 E HN 0.449 nan 8.360 nan 0.000 0.426 231 S N 1.883 117.646 115.700 0.105 0.000 2.721 231 S HA 0.372 4.844 4.470 0.003 0.000 0.296 231 S C 0.818 175.434 174.600 0.026 0.000 1.093 231 S CA -0.226 58.033 58.200 0.099 0.000 0.959 231 S CB 1.163 64.470 63.200 0.179 0.000 1.301 231 S HN 0.386 nan 8.310 nan 0.000 0.550 232 S N 0.540 116.224 115.700 -0.027 0.000 2.383 232 S HA 0.002 4.474 4.470 0.003 0.000 0.227 232 S C 1.045 175.316 174.600 -0.548 0.000 1.026 232 S CA 0.883 58.903 58.200 -0.300 0.000 0.981 232 S CB -0.538 62.423 63.200 -0.398 0.000 0.818 232 S HN 0.734 nan 8.310 nan 0.000 0.472 233 H N -1.831 117.259 119.070 0.033 0.000 3.058 233 H HA 0.407 4.964 4.556 0.003 0.000 0.266 233 H C -0.670 174.296 175.328 -0.603 0.000 1.135 233 H CA -0.007 55.891 56.048 -0.249 0.000 1.174 233 H CB 0.502 30.087 29.762 -0.295 0.000 1.581 233 H HN 0.281 nan 8.280 nan 0.000 0.553 234 F N 0.097 120.116 119.950 0.116 0.000 2.613 234 F HA 0.456 4.985 4.527 0.003 0.000 0.314 234 F C -0.441 175.392 175.800 0.055 0.000 1.075 234 F CA -1.191 56.861 58.000 0.085 0.000 0.945 234 F CB 2.689 41.750 39.000 0.101 0.000 1.310 234 F HN -0.300 nan 8.300 nan 0.000 0.467 235 V N 1.715 121.769 119.914 0.233 0.000 2.709 235 V HA 0.735 4.857 4.120 0.003 0.000 0.308 235 V C -1.018 175.168 176.094 0.154 0.000 1.062 235 V CA -0.444 61.944 62.300 0.147 0.000 0.901 235 V CB 2.100 33.975 31.823 0.087 0.000 1.003 235 V HN 0.836 nan 8.190 nan 0.000 0.425 236 S N 6.007 121.782 115.700 0.125 0.000 2.525 236 S HA 0.907 5.379 4.470 0.003 0.000 0.290 236 S C -0.527 174.128 174.600 0.092 0.000 1.152 236 S CA -0.143 58.128 58.200 0.118 0.000 1.072 236 S CB 1.545 64.807 63.200 0.104 0.000 1.027 236 S HN 1.923 nan 8.310 nan 0.000 0.500 237 V N -1.457 118.503 119.914 0.077 0.000 3.114 237 V HA 0.942 5.064 4.120 0.003 0.000 0.308 237 V C -0.274 175.796 176.094 -0.039 0.000 1.168 237 V CA -1.158 61.161 62.300 0.032 0.000 1.015 237 V CB 1.208 33.036 31.823 0.009 0.000 1.050 237 V HN 1.370 nan 8.190 nan 0.000 0.433 238 A N 3.664 126.475 122.820 -0.015 0.000 2.310 238 A HA 0.789 5.111 4.320 0.003 0.000 0.300 238 A C -2.483 175.027 177.584 -0.123 0.000 1.269 238 A CA -1.528 50.460 52.037 -0.082 0.000 0.909 238 A CB -0.311 18.671 19.000 -0.030 0.000 1.144 238 A HN 0.774 nan 8.150 nan 0.000 0.540 239 P HA 0.045 nan 4.420 nan 0.000 0.267 239 P C 0.699 177.933 177.300 -0.109 0.000 1.205 239 P CA -0.189 62.445 63.100 -0.776 0.000 0.765 239 P CB 0.284 30.944 31.700 -1.733 0.000 0.828 240 F N 4.435 124.489 119.950 0.172 0.000 2.085 240 F HA -0.247 4.282 4.527 0.003 0.000 0.299 240 F C 1.311 177.185 175.800 0.123 0.000 1.096 240 F CA 2.299 60.416 58.000 0.195 0.000 1.227 240 F CB -0.185 38.847 39.000 0.054 0.000 0.983 240 F HN 0.346 nan 8.300 nan 0.000 0.482 241 A N -0.138 122.781 122.820 0.164 0.000 3.041 241 A HA 0.709 5.031 4.320 0.003 0.000 0.307 241 A C 0.321 177.993 177.584 0.147 0.000 1.116 241 A CA -0.001 52.162 52.037 0.210 0.000 1.001 241 A CB -1.270 17.897 19.000 0.278 0.000 1.112 241 A HN 0.440 nan 8.150 nan 0.000 0.556 242 A N -0.097 122.785 122.820 0.104 0.000 2.540 242 A HA 0.383 4.705 4.320 0.003 0.000 0.239 242 A C 1.377 178.877 177.584 -0.141 0.000 1.061 242 A CA 0.839 52.838 52.037 -0.062 0.000 0.758 242 A CB -0.043 18.912 19.000 -0.075 0.000 0.991 242 A HN 0.482 nan 8.150 nan 0.000 0.502 243 T N 1.384 115.815 114.554 -0.205 0.000 2.812 243 T HA 0.027 4.379 4.350 0.003 0.000 0.264 243 T C -0.091 174.225 174.700 -0.639 0.000 1.042 243 T CA 1.644 63.420 62.100 -0.540 0.000 1.140 243 T CB -0.290 68.056 68.868 -0.870 0.000 0.870 243 T HN 0.572 nan 8.240 nan 0.000 0.445 244 Y N 0.827 121.037 120.300 -0.150 0.000 2.485 244 Y HA 0.411 4.964 4.550 0.004 0.000 0.345 244 Y C -2.463 173.400 175.900 -0.062 0.000 0.998 244 Y CA -3.349 54.696 58.100 -0.092 0.000 1.059 244 Y CB 1.177 39.620 38.460 -0.030 0.000 1.234 244 Y HN -0.136 nan 8.280 nan 0.000 0.461 245 P HA 0.044 nan 4.420 nan 0.000 0.267 245 P C -0.341 177.073 177.300 0.191 0.000 1.205 245 P CA 0.396 63.508 63.100 0.020 0.000 0.765 245 P CB 0.250 31.931 31.700 -0.031 0.000 0.828 246 F N -1.621 118.287 119.950 -0.070 0.000 2.953 246 F HA -0.216 4.313 4.527 0.003 0.000 0.292 246 F C 0.991 176.804 175.800 0.022 0.000 0.747 246 F CA 0.939 58.922 58.000 -0.029 0.000 1.222 246 F CB -1.798 37.193 39.000 -0.017 0.000 1.457 246 F HN 0.356 nan 8.300 nan 0.000 0.383 247 E N 1.495 121.779 120.200 0.141 0.000 2.452 247 E HA 0.359 4.711 4.350 0.003 0.000 0.261 247 E C -0.027 176.610 176.600 0.061 0.000 0.987 247 E CA 0.192 56.680 56.400 0.147 0.000 0.926 247 E CB 0.498 30.293 29.700 0.160 0.000 0.934 247 E HN 0.388 nan 8.360 nan 0.000 0.452 248 I N 4.035 124.696 120.570 0.152 0.000 2.582 248 I HA 0.314 4.486 4.170 0.003 0.000 0.292 248 I C -1.055 175.276 176.117 0.356 0.000 1.066 248 I CA -0.954 60.426 61.300 0.132 0.000 1.053 248 I CB 1.334 39.413 38.000 0.132 0.000 1.241 248 I HN 0.504 nan 8.210 nan 0.000 0.421 249 W N 6.118 127.459 121.300 0.069 0.000 2.587 249 W HA 0.584 5.246 4.660 0.002 0.000 0.324 249 W C -0.520 176.052 176.519 0.087 0.000 1.040 249 W CA -1.101 56.319 57.345 0.126 0.000 1.222 249 W CB 1.191 30.652 29.460 0.000 0.000 1.381 249 W HN 0.134 nan 8.180 nan 0.000 0.483 250 I N 4.944 125.717 120.570 0.337 0.000 2.354 250 I HA 0.415 4.587 4.170 0.003 0.000 0.292 250 I C -0.249 175.976 176.117 0.181 0.000 0.989 250 I CA -0.731 60.691 61.300 0.203 0.000 1.188 250 I CB 0.945 39.000 38.000 0.092 0.000 1.342 250 I HN 0.111 nan 8.210 nan 0.000 0.457 251 I N 8.017 128.707 120.570 0.200 0.000 2.499 251 I HA 0.339 4.511 4.170 0.003 0.000 0.288 251 I C -2.396 173.819 176.117 0.164 0.000 1.048 251 I CA -2.166 59.197 61.300 0.104 0.000 1.062 251 I CB 2.326 40.354 38.000 0.046 0.000 1.238 251 I HN 0.255 nan 8.210 nan 0.000 0.426 252 P HA 0.064 nan 4.420 nan 0.000 0.265 252 P C -0.062 177.205 177.300 -0.056 0.000 1.193 252 P CA -0.048 62.893 63.100 -0.265 0.000 0.765 252 P CB 0.839 32.341 31.700 -0.330 0.000 0.823 253 K N 0.822 121.115 120.400 -0.178 0.000 2.167 253 K HA 0.002 4.324 4.320 0.003 0.000 0.203 253 K C 0.365 176.985 176.600 0.034 0.000 1.052 253 K CA 0.778 57.050 56.287 -0.024 0.000 0.956 253 K CB 0.055 32.526 32.500 -0.048 0.000 0.735 253 K HN 0.562 nan 8.250 nan 0.000 0.451 254 D N 0.587 120.963 120.400 -0.039 0.000 2.304 254 D HA 0.002 4.644 4.640 0.003 0.000 0.247 254 D C -0.349 175.912 176.300 -0.065 0.000 1.089 254 D CA -0.106 53.892 54.000 -0.003 0.000 0.910 254 D CB 0.813 41.599 40.800 -0.023 0.000 1.199 254 D HN 0.067 nan 8.370 nan 0.000 0.426 255 H N 0.220 119.238 119.070 -0.087 0.000 3.026 255 H HA 0.178 4.736 4.556 0.003 0.000 0.289 255 H C -0.862 174.305 175.328 -0.269 0.000 1.022 255 H CA 0.435 56.342 56.048 -0.236 0.000 1.477 255 H CB 0.158 29.910 29.762 -0.017 0.000 1.510 255 H HN -0.033 nan 8.280 nan 0.000 0.535 256 S N 3.509 118.716 115.700 -0.822 0.000 2.733 256 S HA 0.137 4.609 4.470 0.003 0.000 0.294 256 S C 0.629 175.048 174.600 -0.303 0.000 1.149 256 S CA -0.827 57.170 58.200 -0.337 0.000 1.034 256 S CB 1.852 65.051 63.200 -0.002 0.000 1.015 256 S HN 0.706 nan 8.310 nan 0.000 0.486 257 S N 1.616 117.169 115.700 -0.244 0.000 2.414 257 S HA 0.039 4.511 4.470 0.003 0.000 0.227 257 S C 0.341 174.785 174.600 -0.261 0.000 1.022 257 S CA 0.712 58.761 58.200 -0.251 0.000 0.958 257 S CB -0.057 62.985 63.200 -0.264 0.000 0.797 257 S HN 0.702 nan 8.310 nan 0.000 0.493 258 H N -0.311 118.654 119.070 -0.174 0.000 2.539 258 H HA 0.203 4.761 4.556 0.003 0.000 0.332 258 H C 0.414 175.463 175.328 -0.465 0.000 1.031 258 H CA -0.615 55.232 56.048 -0.334 0.000 1.206 258 H CB 1.063 30.282 29.762 -0.905 0.000 1.446 258 H HN 0.176 nan 8.280 nan 0.000 0.496 259 F N 4.623 124.214 119.950 -0.599 0.000 2.120 259 F HA -0.262 4.267 4.527 0.004 0.000 0.300 259 F C 2.446 177.931 175.800 -0.525 0.000 1.095 259 F CA 1.672 58.942 58.000 -1.216 0.000 1.249 259 F CB -0.001 38.379 39.000 -1.034 0.000 0.995 259 F HN 0.637 nan 8.300 nan 0.000 0.480 260 H N -1.895 116.912 119.070 -0.438 0.000 2.556 260 H HA 0.024 4.582 4.556 0.003 0.000 0.268 260 H C 1.029 176.265 175.328 -0.152 0.000 0.996 260 H CA 1.041 56.876 56.048 -0.355 0.000 1.157 260 H CB -1.765 27.972 29.762 -0.041 0.000 1.355 260 H HN 0.571 nan 8.280 nan 0.000 0.597 261 H N 0.072 118.783 119.070 -0.599 0.000 2.539 261 H HA 0.068 4.626 4.556 0.004 0.000 0.267 261 H C 0.470 175.627 175.328 -0.285 0.000 0.982 261 H CA -0.575 55.237 56.048 -0.393 0.000 1.146 261 H CB 0.464 30.043 29.762 -0.304 0.000 1.382 261 H HN 0.108 nan 8.280 nan 0.000 0.577 262 L N 3.492 124.544 121.223 -0.285 0.000 2.593 262 L HA -0.104 4.238 4.340 0.003 0.000 0.287 262 L C 0.332 177.117 176.870 -0.141 0.000 1.243 262 L CA 0.289 55.004 54.840 -0.207 0.000 0.890 262 L CB 0.296 42.089 42.059 -0.443 0.000 1.134 262 L HN 0.296 nan 8.230 nan 0.000 0.502 263 D N 1.854 122.209 120.400 -0.074 0.000 2.494 263 D HA 0.206 4.847 4.640 0.003 0.000 0.259 263 D C 0.350 176.627 176.300 -0.038 0.000 1.109 263 D CA -0.450 53.507 54.000 -0.071 0.000 1.040 263 D CB 0.428 41.182 40.800 -0.077 0.000 1.175 263 D HN 0.500 nan 8.370 nan 0.000 0.584 264 D N -0.410 119.971 120.400 -0.031 0.000 2.144 264 D HA -0.102 4.540 4.640 0.003 0.000 0.199 264 D C 2.040 178.351 176.300 0.019 0.000 0.984 264 D CA 0.770 54.766 54.000 -0.007 0.000 0.834 264 D CB -0.116 40.679 40.800 -0.009 0.000 0.955 264 D HN 0.181 nan 8.370 nan 0.000 0.465 265 V N 1.264 121.182 119.914 0.007 0.000 2.307 265 V HA -0.227 3.895 4.120 0.003 0.000 0.245 265 V C 2.382 178.521 176.094 0.075 0.000 1.045 265 V CA 1.575 63.896 62.300 0.034 0.000 1.024 265 V CB -0.303 31.525 31.823 0.009 0.000 0.651 265 V HN 0.150 nan 8.190 nan 0.000 0.449 266 K N 0.118 120.533 120.400 0.024 0.000 2.097 266 K HA -0.123 4.198 4.320 0.003 0.000 0.206 266 K C 2.303 179.080 176.600 0.296 0.000 1.049 266 K CA 1.381 57.790 56.287 0.202 0.000 0.933 266 K CB -0.432 32.173 32.500 0.175 0.000 0.717 266 K HN 0.469 nan 8.250 nan 0.000 0.442 267 A N 1.085 123.994 122.820 0.147 0.000 1.883 267 A HA -0.157 4.165 4.320 0.003 0.000 0.217 267 A C 2.374 180.008 177.584 0.083 0.000 1.186 267 A CA 1.677 53.773 52.037 0.098 0.000 0.624 267 A CB -0.693 18.334 19.000 0.045 0.000 0.822 267 A HN 0.088 nan 8.150 nan 0.000 0.444 268 V N 0.097 120.066 119.914 0.091 0.000 2.453 268 V HA -0.201 3.921 4.120 0.003 0.000 0.247 268 V C 2.268 178.427 176.094 0.108 0.000 1.048 268 V CA 2.288 64.636 62.300 0.081 0.000 1.049 268 V CB -0.739 31.127 31.823 0.072 0.000 0.672 268 V HN 0.719 nan 8.190 nan 0.000 0.457 269 D N 0.009 120.519 120.400 0.183 0.000 2.097 269 D HA -0.201 4.441 4.640 0.003 0.000 0.195 269 D C 1.965 178.374 176.300 0.181 0.000 0.989 269 D CA 1.350 55.501 54.000 0.251 0.000 0.827 269 D CB -0.098 40.980 40.800 0.463 0.000 0.966 269 D HN 0.283 nan 8.370 nan 0.000 0.456 270 L N 0.079 121.336 121.223 0.056 0.000 2.093 270 L HA 0.125 4.467 4.340 0.003 0.000 0.208 270 L C 2.225 179.018 176.870 -0.128 0.000 1.085 270 L CA 2.236 56.883 54.840 -0.323 0.000 0.755 270 L CB -1.108 40.598 42.059 -0.588 0.000 0.904 270 L HN 0.149 nan 8.230 nan 0.000 0.435 271 G N -0.832 107.947 108.800 -0.033 0.000 2.440 271 G HA2 -0.255 3.707 3.960 0.003 0.000 0.218 271 G HA3 -0.255 3.707 3.960 0.003 0.000 0.218 271 G C 1.493 176.394 174.900 0.001 0.000 1.154 271 G CA 0.667 45.761 45.100 -0.010 0.000 0.767 271 G HN 0.604 nan 8.290 nan 0.000 0.552 272 G N 0.487 109.302 108.800 0.024 0.000 2.402 272 G HA2 -0.071 3.891 3.960 0.003 0.000 0.216 272 G HA3 -0.071 3.891 3.960 0.003 0.000 0.216 272 G C 1.718 176.634 174.900 0.027 0.000 1.162 272 G CA 0.942 46.063 45.100 0.035 0.000 0.777 272 G HN 0.382 nan 8.290 nan 0.000 0.539 273 L N 0.141 121.379 121.223 0.025 0.000 2.093 273 L HA 0.147 4.489 4.340 0.003 0.000 0.208 273 L C 2.500 179.365 176.870 -0.008 0.000 1.085 273 L CA 1.236 56.091 54.840 0.026 0.000 0.755 273 L CB -0.548 41.544 42.059 0.054 0.000 0.904 273 L HN 0.191 nan 8.230 nan 0.000 0.435 274 L N 0.020 121.213 121.223 -0.050 0.000 2.012 274 L HA -0.240 4.102 4.340 0.003 0.000 0.210 274 L C 2.576 179.418 176.870 -0.046 0.000 1.073 274 L CA 2.200 56.993 54.840 -0.078 0.000 0.748 274 L CB -0.944 41.035 42.059 -0.132 0.000 0.891 274 L HN 0.382 nan 8.230 nan 0.000 0.431 275 K N -0.890 119.500 120.400 -0.017 0.000 2.044 275 K HA -0.267 4.055 4.320 0.003 0.000 0.210 275 K C 2.195 178.796 176.600 0.002 0.000 1.049 275 K CA 2.207 58.496 56.287 0.003 0.000 0.927 275 K CB -0.465 32.045 32.500 0.018 0.000 0.713 275 K HN 0.328 nan 8.250 nan 0.000 0.443 276 L N 0.907 122.135 121.223 0.009 0.000 2.012 276 L HA -0.194 4.148 4.340 0.003 0.000 0.210 276 L C 2.238 179.114 176.870 0.010 0.000 1.073 276 L CA 1.716 56.565 54.840 0.016 0.000 0.748 276 L CB -0.362 41.714 42.059 0.028 0.000 0.891 276 L HN 0.306 nan 8.230 nan 0.000 0.431 277 M N -1.252 118.348 119.600 0.001 0.000 2.132 277 M HA -0.152 4.330 4.480 0.003 0.000 0.263 277 M C 2.349 178.628 176.300 -0.035 0.000 1.065 277 M CA 1.605 56.906 55.300 0.001 0.000 1.122 277 M CB -1.136 31.467 32.600 0.005 0.000 1.365 277 M HN 0.291 nan 8.290 nan 0.000 0.411 278 L N -0.474 120.707 121.223 -0.071 0.000 2.056 278 L HA -0.222 4.120 4.340 0.003 0.000 0.207 278 L C 2.561 179.396 176.870 -0.059 0.000 1.078 278 L CA 1.171 55.931 54.840 -0.132 0.000 0.749 278 L CB -0.604 41.364 42.059 -0.150 0.000 0.901 278 L HN 0.385 nan 8.230 nan 0.000 0.433 279 Q N -0.133 119.657 119.800 -0.017 0.000 2.119 279 Q HA -0.186 4.156 4.340 0.003 0.000 0.201 279 Q C 2.194 178.198 176.000 0.007 0.000 0.972 279 Q CA 1.188 56.994 55.803 0.005 0.000 0.847 279 Q CB 0.046 28.793 28.738 0.015 0.000 0.903 279 Q HN 0.450 nan 8.270 nan 0.000 0.433 280 K N 0.470 120.876 120.400 0.010 0.000 2.057 280 K HA -0.086 4.236 4.320 0.003 0.000 0.206 280 K C 2.038 178.645 176.600 0.012 0.000 1.050 280 K CA 0.906 57.205 56.287 0.021 0.000 0.935 280 K CB -0.048 32.475 32.500 0.039 0.000 0.715 280 K HN 0.175 nan 8.250 nan 0.000 0.439 281 I N 1.151 121.721 120.570 -0.001 0.000 2.163 281 I HA -0.315 3.857 4.170 0.003 0.000 0.243 281 I C 2.520 178.621 176.117 -0.027 0.000 1.085 281 I CA 1.288 62.575 61.300 -0.021 0.000 1.347 281 I CB -0.365 37.610 38.000 -0.042 0.000 1.044 281 I HN 0.160 nan 8.210 nan 0.000 0.408 282 A N 0.431 123.245 122.820 -0.008 0.000 1.902 282 A HA -0.272 4.050 4.320 0.003 0.000 0.217 282 A C 2.377 179.963 177.584 0.003 0.000 1.181 282 A CA 2.028 54.073 52.037 0.015 0.000 0.623 282 A CB -0.521 18.499 19.000 0.033 0.000 0.818 282 A HN 0.378 nan 8.150 nan 0.000 0.443 283 K N -1.046 119.355 120.400 0.001 0.000 2.001 283 K HA -0.210 4.112 4.320 0.003 0.000 0.208 283 K C 2.328 178.920 176.600 -0.015 0.000 1.048 283 K CA 1.691 57.978 56.287 0.001 0.000 0.932 283 K CB -0.188 32.318 32.500 0.010 0.000 0.715 283 K HN 0.371 nan 8.250 nan 0.000 0.437 284 Q N 0.742 120.525 119.800 -0.028 0.000 2.167 284 Q HA -0.033 4.309 4.340 0.003 0.000 0.202 284 Q C 1.269 177.200 176.000 -0.115 0.000 0.970 284 Q CA 1.484 57.254 55.803 -0.056 0.000 0.855 284 Q CB 0.160 28.867 28.738 -0.052 0.000 0.911 284 Q HN 0.431 nan 8.270 nan 0.000 0.438 285 L N -0.012 121.133 121.223 -0.130 0.000 2.910 285 L HA 0.279 4.621 4.340 0.003 0.000 0.252 285 L C -0.440 176.393 176.870 -0.062 0.000 1.195 285 L CA -0.383 54.367 54.840 -0.150 0.000 1.003 285 L CB 0.023 41.955 42.059 -0.211 0.000 1.328 285 L HN 0.082 nan 8.230 nan 0.000 0.540 286 N N 1.705 120.384 118.700 -0.036 0.000 2.708 286 N HA -0.217 4.525 4.740 0.003 0.000 0.255 286 N C -0.640 174.874 175.510 0.006 0.000 1.046 286 N CA 0.995 54.038 53.050 -0.011 0.000 0.715 286 N CB -1.384 37.096 38.487 -0.012 0.000 0.895 286 N HN 0.422 nan 8.380 nan 0.000 0.545 287 D N -2.877 117.534 120.400 0.018 0.000 2.735 287 D HA -0.150 4.492 4.640 0.003 0.000 0.235 287 D C -1.845 174.492 176.300 0.061 0.000 1.175 287 D CA 0.630 54.658 54.000 0.048 0.000 0.683 287 D CB -0.407 40.419 40.800 0.044 0.000 1.008 287 D HN 0.387 nan 8.370 nan 0.000 0.416 288 P HA 0.232 nan 4.420 nan 0.000 0.274 288 P C -2.442 174.928 177.300 0.118 0.000 1.237 288 P CA -0.976 62.169 63.100 0.075 0.000 0.793 288 P CB 0.232 31.972 31.700 0.067 0.000 0.977 289 P HA 0.123 nan 4.420 nan 0.000 0.271 289 P C -0.839 176.539 177.300 0.131 0.000 1.233 289 P CA 0.453 63.571 63.100 0.030 0.000 0.789 289 P CB 0.006 31.701 31.700 -0.008 0.000 0.951 290 Y N -2.029 118.275 120.300 0.005 0.000 2.705 290 Y HA 0.664 5.216 4.550 0.003 0.000 0.332 290 Y C -1.403 174.494 175.900 -0.006 0.000 1.221 290 Y CA -1.237 56.870 58.100 0.012 0.000 1.059 290 Y CB 1.127 39.617 38.460 0.051 0.000 1.298 290 Y HN 0.243 nan 8.280 nan 0.000 0.459 291 N N 0.043 118.916 118.700 0.288 0.000 2.242 291 N HA 0.515 5.257 4.740 0.003 0.000 0.292 291 N C -2.113 173.609 175.510 0.353 0.000 1.125 291 N CA -0.827 52.323 53.050 0.167 0.000 0.783 291 N CB 2.437 40.950 38.487 0.044 0.000 1.558 291 N HN 0.696 nan 8.380 nan 0.000 0.472 292 Y N -0.227 120.220 120.300 0.244 0.000 2.545 292 Y HA 0.880 5.431 4.550 0.003 0.000 0.348 292 Y C -1.711 174.237 175.900 0.080 0.000 1.002 292 Y CA -1.325 56.873 58.100 0.163 0.000 1.039 292 Y CB 1.236 39.797 38.460 0.168 0.000 1.271 292 Y HN 0.333 nan 8.280 nan 0.000 0.467 293 M N 4.311 124.098 119.600 0.312 0.000 2.324 293 M HA 0.476 4.958 4.480 0.003 0.000 0.288 293 M C -1.451 174.752 176.300 -0.160 0.000 1.097 293 M CA -0.501 54.805 55.300 0.009 0.000 0.928 293 M CB 2.313 34.825 32.600 -0.146 0.000 1.648 293 M HN 0.659 nan 8.290 nan 0.000 0.460 294 I N 3.592 124.006 120.570 -0.261 0.000 2.342 294 I HA 0.251 4.422 4.170 0.003 0.000 0.291 294 I C -0.221 175.627 176.117 -0.448 0.000 1.010 294 I CA -0.456 60.654 61.300 -0.317 0.000 1.308 294 I CB 0.545 38.254 38.000 -0.485 0.000 1.400 294 I HN 0.501 nan 8.210 nan 0.000 0.488 295 H N 4.616 123.518 119.070 -0.279 0.000 2.541 295 H HA 0.378 4.936 4.556 0.003 0.000 0.316 295 H C -0.142 175.198 175.328 0.021 0.000 1.043 295 H CA -0.148 55.744 56.048 -0.259 0.000 1.232 295 H CB 1.930 31.179 29.762 -0.855 0.000 1.406 295 H HN 0.524 nan 8.280 nan 0.000 0.469 296 T N 1.074 115.780 114.554 0.254 0.000 2.669 296 T HA 0.247 4.599 4.350 0.003 0.000 0.283 296 T C -0.205 174.645 174.700 0.250 0.000 1.019 296 T CA -0.571 61.669 62.100 0.233 0.000 1.039 296 T CB 1.688 70.602 68.868 0.077 0.000 1.374 296 T HN 0.484 nan 8.240 nan 0.000 0.523 297 S N 1.387 117.122 115.700 0.058 0.000 2.592 297 S HA 0.543 5.015 4.470 0.003 0.000 0.271 297 S C -2.436 172.279 174.600 0.192 0.000 1.326 297 S CA -1.212 56.977 58.200 -0.019 0.000 1.024 297 S CB 0.319 63.189 63.200 -0.550 0.000 0.921 297 S HN 0.467 nan 8.310 nan 0.000 0.527 298 P HA 0.108 nan 4.420 nan 0.000 0.269 298 P C 0.628 178.057 177.300 0.215 0.000 1.209 298 P CA -0.080 63.192 63.100 0.287 0.000 0.776 298 P CB 0.308 32.115 31.700 0.179 0.000 0.876 299 L N 1.282 122.622 121.223 0.197 0.000 2.191 299 L HA -0.114 4.228 4.340 0.003 0.000 0.212 299 L C 1.415 178.384 176.870 0.165 0.000 1.103 299 L CA 1.585 56.530 54.840 0.175 0.000 0.769 299 L CB -0.618 41.507 42.059 0.109 0.000 0.908 299 L HN 0.382 nan 8.230 nan 0.000 0.438 300 K N 0.248 120.732 120.400 0.140 0.000 2.675 300 K HA 0.193 4.515 4.320 0.003 0.000 0.213 300 K C -0.033 176.627 176.600 0.101 0.000 1.074 300 K CA -0.262 56.092 56.287 0.111 0.000 1.172 300 K CB 0.746 33.302 32.500 0.093 0.000 0.927 300 K HN -0.016 nan 8.250 nan 0.000 0.471 301 V N 2.486 122.471 119.914 0.118 0.000 2.788 301 V HA -0.053 4.069 4.120 0.003 0.000 0.307 301 V C 0.511 176.641 176.094 0.059 0.000 1.069 301 V CA 0.429 62.773 62.300 0.074 0.000 1.173 301 V CB 0.802 32.654 31.823 0.048 0.000 0.925 301 V HN 0.573 nan 8.190 nan 0.000 0.492 302 T N 2.123 116.692 114.554 0.025 0.000 2.918 302 T HA 0.313 4.665 4.350 0.003 0.000 0.283 302 T C 0.977 175.674 174.700 -0.005 0.000 1.001 302 T CA 0.224 62.337 62.100 0.021 0.000 1.041 302 T CB 1.279 70.163 68.868 0.026 0.000 1.028 302 T HN 0.849 nan 8.240 nan 0.000 0.511 303 E N 0.710 120.914 120.200 0.008 0.000 2.118 303 E HA -0.208 4.144 4.350 0.003 0.000 0.195 303 E C 2.053 178.629 176.600 -0.039 0.000 0.992 303 E CA 1.684 58.082 56.400 -0.004 0.000 0.804 303 E CB -0.289 29.419 29.700 0.014 0.000 0.741 303 E HN 0.825 nan 8.360 nan 0.000 0.458 304 S N -0.119 115.568 115.700 -0.022 0.000 2.423 304 S HA -0.166 4.306 4.470 0.003 0.000 0.231 304 S C 1.812 176.334 174.600 -0.131 0.000 1.014 304 S CA 0.952 59.142 58.200 -0.016 0.000 0.965 304 S CB -0.155 63.078 63.200 0.055 0.000 0.785 304 S HN 0.327 nan 8.310 nan 0.000 0.495 305 Q N 0.580 120.239 119.800 -0.234 0.000 2.389 305 Q HA 0.263 4.605 4.340 0.003 0.000 0.204 305 Q C 1.974 177.480 176.000 -0.822 0.000 0.944 305 Q CA 0.477 55.883 55.803 -0.661 0.000 0.908 305 Q CB -0.383 28.162 28.738 -0.321 0.000 1.002 305 Q HN 0.548 nan 8.270 nan 0.000 0.493 306 L N 0.718 121.708 121.223 -0.388 0.000 2.042 306 L HA -0.168 4.174 4.340 0.003 0.000 0.210 306 L C -0.693 176.083 176.870 -0.157 0.000 1.076 306 L CA 1.248 55.961 54.840 -0.211 0.000 0.749 306 L CB -1.470 40.553 42.059 -0.059 0.000 0.893 306 L HN 0.162 nan 8.230 nan 0.000 0.432 307 P HA -0.166 nan 4.420 nan 0.000 0.223 307 P C 0.514 177.614 177.300 -0.334 0.000 1.151 307 P CA 1.253 64.117 63.100 -0.395 0.000 0.787 307 P CB -0.032 31.313 31.700 -0.593 0.000 0.788 308 Y N -4.537 115.614 120.300 -0.247 0.000 2.612 308 Y HA 0.488 5.040 4.550 0.003 0.000 0.250 308 Y C -0.194 175.803 175.900 0.161 0.000 1.175 308 Y CA -0.656 57.436 58.100 -0.013 0.000 1.205 308 Y CB -0.753 37.639 38.460 -0.112 0.000 1.201 308 Y HN -0.363 nan 8.280 nan 0.000 0.532 309 T N 1.770 116.357 114.554 0.054 0.000 2.749 309 T HA 0.301 4.653 4.350 0.003 0.000 0.287 309 T C -1.567 173.149 174.700 0.027 0.000 0.970 309 T CA -0.231 61.895 62.100 0.042 0.000 0.980 309 T CB 0.503 69.286 68.868 -0.142 0.000 0.924 309 T HN 0.534 nan 8.240 nan 0.000 0.456 310 H N 2.680 121.746 119.070 -0.006 0.000 3.017 310 H HA 0.392 4.950 4.556 0.003 0.000 0.340 310 H C -0.612 174.785 175.328 0.115 0.000 1.014 310 H CA -1.120 54.873 56.048 -0.091 0.000 1.341 310 H CB 0.917 30.659 29.762 -0.033 0.000 1.739 310 H HN 0.736 nan 8.280 nan 0.000 0.506 311 W N 6.620 128.033 121.300 0.189 0.000 2.129 311 W HA 0.448 5.110 4.660 0.003 0.000 0.349 311 W C -1.630 175.171 176.519 0.470 0.000 1.279 311 W CA -0.696 56.803 57.345 0.255 0.000 1.306 311 W CB 0.055 29.612 29.460 0.162 0.000 1.140 311 W HN 0.504 nan 8.180 nan 0.000 0.613 312 F N 0.487 120.556 119.950 0.198 0.000 2.773 312 F HA 0.701 5.229 4.527 0.002 0.000 0.314 312 F C -2.377 173.533 175.800 0.184 0.000 1.160 312 F CA -1.941 55.957 58.000 -0.169 0.000 0.920 312 F CB 0.912 39.767 39.000 -0.241 0.000 1.323 312 F HN 0.393 nan 8.300 nan 0.000 0.457 313 L N 2.375 123.696 121.223 0.163 0.000 2.333 313 L HA 0.527 4.869 4.340 0.003 0.000 0.280 313 L C -0.989 176.008 176.870 0.211 0.000 1.004 313 L CA -0.470 54.452 54.840 0.136 0.000 0.820 313 L CB 1.646 43.800 42.059 0.158 0.000 1.247 313 L HN 0.891 nan 8.230 nan 0.000 0.416 314 Q N 5.481 125.391 119.800 0.182 0.000 2.307 314 Q HA 0.541 4.883 4.340 0.003 0.000 0.262 314 Q C -1.589 174.623 176.000 0.353 0.000 0.961 314 Q CA -0.627 55.405 55.803 0.382 0.000 0.882 314 Q CB 1.725 30.696 28.738 0.387 0.000 1.264 314 Q HN 0.700 nan 8.270 nan 0.000 0.446 315 I N 3.631 124.417 120.570 0.360 0.000 2.433 315 I HA 0.392 4.564 4.170 0.003 0.000 0.292 315 I C -0.925 175.336 176.117 0.240 0.000 1.001 315 I CA -1.019 60.443 61.300 0.270 0.000 1.119 315 I CB 2.125 40.216 38.000 0.152 0.000 1.289 315 I HN 0.354 nan 8.210 nan 0.000 0.438 316 V N 7.747 127.775 119.914 0.190 0.000 2.419 316 V HA 0.344 4.466 4.120 0.003 0.000 0.287 316 V C -2.295 173.859 176.094 0.100 0.000 1.017 316 V CA -1.604 60.749 62.300 0.088 0.000 0.844 316 V CB 1.692 33.427 31.823 -0.147 0.000 1.011 316 V HN 0.542 nan 8.190 nan 0.000 0.429 317 P HA 0.175 nan 4.420 nan 0.000 0.275 317 P C -0.806 176.550 177.300 0.095 0.000 1.228 317 P CA -0.321 62.863 63.100 0.140 0.000 0.786 317 P CB 0.794 32.562 31.700 0.114 0.000 0.927 318 Q N 2.485 122.340 119.800 0.091 0.000 2.349 318 Q HA 0.257 4.599 4.340 0.003 0.000 0.254 318 Q C -0.110 175.942 176.000 0.088 0.000 0.980 318 Q CA -0.188 55.651 55.803 0.061 0.000 0.924 318 Q CB 0.079 28.839 28.738 0.037 0.000 1.209 318 Q HN 0.476 nan 8.270 nan 0.000 0.445 319 L N 1.971 123.268 121.223 0.124 0.000 2.840 319 L HA 0.275 4.617 4.340 0.003 0.000 0.249 319 L C -0.012 176.955 176.870 0.162 0.000 1.119 319 L CA -0.045 54.891 54.840 0.161 0.000 0.930 319 L CB 0.854 43.069 42.059 0.259 0.000 1.295 319 L HN 0.623 nan 8.230 nan 0.000 0.534 320 S N -1.566 114.229 115.700 0.158 0.000 2.595 320 S HA 0.711 5.183 4.470 0.003 0.000 0.270 320 S C -0.564 174.127 174.600 0.152 0.000 1.145 320 S CA -0.332 57.960 58.200 0.153 0.000 0.825 320 S CB 1.590 64.908 63.200 0.196 0.000 1.107 320 S HN 0.015 nan 8.310 nan 0.000 0.461 321 G N -0.347 108.533 108.800 0.133 0.000 3.016 321 G HA2 0.846 4.808 3.960 0.003 0.000 0.270 321 G HA3 0.846 4.808 3.960 0.003 0.000 0.270 321 G C -0.293 174.697 174.900 0.150 0.000 1.352 321 G CA -0.436 44.746 45.100 0.136 0.000 1.060 321 G HN 1.760 nan 8.290 nan 0.000 0.538 322 V N -3.003 116.992 119.914 0.134 0.000 3.166 322 V HA 1.045 5.167 4.120 0.003 0.000 0.317 322 V C 0.436 176.573 176.094 0.071 0.000 1.136 322 V CA 0.107 62.474 62.300 0.112 0.000 1.035 322 V CB 1.322 33.205 31.823 0.101 0.000 1.110 322 V HN 1.382 nan 8.190 nan 0.000 0.450 323 G N -0.328 108.509 108.800 0.060 0.000 3.183 323 G HA2 0.552 4.514 3.960 0.003 0.000 0.247 323 G HA3 0.552 4.514 3.960 0.003 0.000 0.247 323 G C 0.668 175.587 174.900 0.032 0.000 1.211 323 G CA -0.119 45.009 45.100 0.047 0.000 0.835 323 G HN 1.293 nan 8.290 nan 0.000 0.604 324 G N -0.511 108.313 108.800 0.040 0.000 2.443 324 G HA2 -0.057 3.905 3.960 0.003 0.000 0.219 324 G HA3 -0.057 3.905 3.960 0.003 0.000 0.219 324 G C 1.505 176.412 174.900 0.011 0.000 1.131 324 G CA 1.258 46.369 45.100 0.017 0.000 0.775 324 G HN 0.328 nan 8.290 nan 0.000 0.547 325 F N 1.897 121.814 119.950 -0.055 0.000 2.069 325 F HA -0.077 4.447 4.527 -0.003 0.000 0.298 325 F C 2.565 178.296 175.800 -0.116 0.000 1.113 325 F CA 2.124 60.081 58.000 -0.071 0.000 1.214 325 F CB -0.128 38.834 39.000 -0.064 0.000 0.978 325 F HN 0.211 nan 8.300 nan 0.000 0.474 326 E N 0.621 120.680 120.200 -0.235 0.000 2.072 326 E HA -0.132 4.220 4.350 0.003 0.000 0.191 326 E C 2.278 178.624 176.600 -0.422 0.000 0.985 326 E CA 1.689 57.815 56.400 -0.457 0.000 0.801 326 E CB -0.394 29.072 29.700 -0.390 0.000 0.750 326 E HN 0.497 nan 8.360 nan 0.000 0.452 327 I N 0.552 120.974 120.570 -0.245 0.000 2.226 327 I HA -0.196 3.976 4.170 0.003 0.000 0.245 327 I C 2.385 178.384 176.117 -0.196 0.000 1.100 327 I CA 1.331 62.524 61.300 -0.178 0.000 1.374 327 I CB -0.599 37.345 38.000 -0.093 0.000 1.057 327 I HN 0.201 nan 8.210 nan 0.000 0.413 328 G N 0.295 108.960 108.800 -0.225 0.000 2.408 328 G HA2 -0.234 3.728 3.960 0.003 0.000 0.217 328 G HA3 -0.234 3.728 3.960 0.003 0.000 0.217 328 G C 1.715 176.460 174.900 -0.259 0.000 1.150 328 G CA 1.523 46.501 45.100 -0.204 0.000 0.776 328 G HN 0.472 nan 8.290 nan 0.000 0.542 329 T N -3.881 110.415 114.554 -0.430 0.000 3.000 329 T HA 0.377 4.729 4.350 0.003 0.000 0.248 329 T C 1.975 176.491 174.700 -0.306 0.000 1.034 329 T CA 1.013 62.863 62.100 -0.416 0.000 1.060 329 T CB 0.199 68.640 68.868 -0.710 0.000 0.983 329 T HN 1.364 nan 8.240 nan 0.000 0.482 330 G N 0.816 109.406 108.800 -0.351 0.000 2.155 330 G HA2 -0.267 3.695 3.960 0.003 0.000 0.257 330 G HA3 -0.267 3.695 3.960 0.003 0.000 0.257 330 G C 0.269 175.042 174.900 -0.211 0.000 0.983 330 G CA 0.093 45.043 45.100 -0.250 0.000 0.676 330 G HN 0.981 nan 8.290 nan 0.000 0.528 331 C N 0.735 119.850 119.300 -0.308 0.000 2.329 331 C HA 0.841 5.303 4.460 0.003 0.000 0.329 331 C C 0.487 175.392 174.990 -0.143 0.000 1.275 331 C CA -1.331 57.635 59.018 -0.087 0.000 1.726 331 C CB -0.196 27.557 27.740 0.022 0.000 2.291 331 C HN 0.307 nan 8.230 nan 0.000 0.514 332 Y N 4.019 124.316 120.300 -0.005 0.000 2.432 332 Y HA 0.645 5.199 4.550 0.007 0.000 0.322 332 Y C 0.516 176.395 175.900 -0.036 0.000 1.246 332 Y CA -0.658 57.420 58.100 -0.036 0.000 1.268 332 Y CB 0.941 39.273 38.460 -0.214 0.000 1.276 332 Y HN 0.470 nan 8.280 nan 0.000 0.499 333 I N 2.393 123.028 120.570 0.109 0.000 2.355 333 I HA 0.211 4.383 4.170 0.003 0.000 0.288 333 I C -0.663 175.371 176.117 -0.140 0.000 0.999 333 I CA -0.597 60.670 61.300 -0.055 0.000 1.163 333 I CB 0.927 38.898 38.000 -0.048 0.000 1.316 333 I HN 0.516 nan 8.210 nan 0.000 0.454 334 N N 8.832 127.301 118.700 -0.385 0.000 2.444 334 N HA 0.357 5.099 4.740 0.003 0.000 0.262 334 N C -2.009 173.307 175.510 -0.323 0.000 0.974 334 N CA -2.212 50.576 53.050 -0.438 0.000 0.933 334 N CB 2.181 40.134 38.487 -0.890 0.000 1.137 334 N HN 0.266 nan 8.380 nan 0.000 0.498 335 P HA 0.052 nan 4.420 nan 0.000 0.249 335 P C -0.491 176.734 177.300 -0.125 0.000 1.229 335 P CA 0.300 63.379 63.100 -0.035 0.000 0.788 335 P CB 0.569 32.409 31.700 0.233 0.000 1.072 336 V N 0.724 120.485 119.914 -0.256 0.000 2.482 336 V HA 0.308 4.430 4.120 0.003 0.000 0.295 336 V C 0.019 176.010 176.094 -0.172 0.000 1.026 336 V CA -0.853 61.268 62.300 -0.298 0.000 0.856 336 V CB 1.201 32.647 31.823 -0.627 0.000 1.001 336 V HN -0.159 nan 8.190 nan 0.000 0.424 337 F N 6.472 126.326 119.950 -0.161 0.000 2.506 337 F HA 0.238 4.767 4.527 0.004 0.000 0.351 337 F C -0.578 174.945 175.800 -0.463 0.000 1.136 337 F CA -1.091 56.673 58.000 -0.393 0.000 1.298 337 F CB 0.795 39.503 39.000 -0.487 0.000 1.145 337 F HN 0.353 nan 8.300 nan 0.000 0.593 338 P HA -0.144 nan 4.420 nan 0.000 0.221 338 P C 0.860 177.825 177.300 -0.559 0.000 1.150 338 P CA 1.373 64.269 63.100 -0.341 0.000 0.800 338 P CB 0.208 31.826 31.700 -0.137 0.000 0.787 339 E N 0.437 120.072 120.200 -0.943 0.000 2.070 339 E HA -0.193 4.159 4.350 0.003 0.000 0.197 339 E C 1.821 178.152 176.600 -0.450 0.000 1.004 339 E CA 1.719 57.549 56.400 -0.950 0.000 0.805 339 E CB -0.658 28.560 29.700 -0.803 0.000 0.744 339 E HN 0.305 nan 8.360 nan 0.000 0.451 340 D N -0.531 119.665 120.400 -0.340 0.000 2.162 340 D HA -0.058 4.584 4.640 0.003 0.000 0.203 340 D C 2.032 178.181 176.300 -0.251 0.000 0.967 340 D CA 0.579 54.444 54.000 -0.225 0.000 0.840 340 D CB -0.164 40.546 40.800 -0.151 0.000 0.972 340 D HN 0.030 nan 8.370 nan 0.000 0.482 341 V N 1.685 121.357 119.914 -0.403 0.000 2.343 341 V HA -0.237 3.885 4.120 0.003 0.000 0.247 341 V C 2.554 178.528 176.094 -0.200 0.000 1.051 341 V CA 1.862 63.847 62.300 -0.525 0.000 1.036 341 V CB -0.725 30.681 31.823 -0.696 0.000 0.654 341 V HN 0.169 nan 8.190 nan 0.000 0.451 342 A N -0.528 122.198 122.820 -0.156 0.000 1.902 342 A HA -0.251 4.071 4.320 0.003 0.000 0.217 342 A C 2.342 179.918 177.584 -0.012 0.000 1.181 342 A CA 2.091 54.108 52.037 -0.034 0.000 0.623 342 A CB -0.503 18.520 19.000 0.039 0.000 0.818 342 A HN 0.498 nan 8.150 nan 0.000 0.443 343 K N -0.286 120.085 120.400 -0.048 0.000 2.020 343 K HA -0.148 4.174 4.320 0.003 0.000 0.212 343 K C 1.896 178.509 176.600 0.022 0.000 1.050 343 K CA 1.898 58.174 56.287 -0.017 0.000 0.929 343 K CB -0.347 32.128 32.500 -0.041 0.000 0.714 343 K HN 0.251 nan 8.250 nan 0.000 0.443 344 V N 1.236 121.173 119.914 0.038 0.000 2.295 344 V HA -0.283 3.839 4.120 0.003 0.000 0.246 344 V C 2.446 178.613 176.094 0.122 0.000 1.049 344 V CA 1.603 63.969 62.300 0.111 0.000 1.024 344 V CB -0.319 31.637 31.823 0.222 0.000 0.648 344 V HN 0.414 nan 8.190 nan 0.000 0.447 345 M N -0.826 118.850 119.600 0.126 0.000 2.254 345 M HA -0.047 4.435 4.480 0.003 0.000 0.265 345 M C 2.224 178.572 176.300 0.081 0.000 1.066 345 M CA 1.379 56.754 55.300 0.126 0.000 1.123 345 M CB -1.218 31.463 32.600 0.135 0.000 1.388 345 M HN 0.268 nan 8.290 nan 0.000 0.425 346 R N 0.234 120.773 120.500 0.064 0.000 2.148 346 R HA -0.109 4.233 4.340 0.003 0.000 0.227 346 R C 1.646 177.975 176.300 0.047 0.000 1.103 346 R CA 0.983 57.114 56.100 0.052 0.000 0.983 346 R CB -0.058 30.268 30.300 0.044 0.000 0.874 346 R HN 0.522 nan 8.270 nan 0.000 0.451 347 E N 0.129 120.360 120.200 0.050 0.000 2.442 347 E HA 0.020 4.372 4.350 0.003 0.000 0.195 347 E C -0.153 176.475 176.600 0.046 0.000 1.030 347 E CA -0.094 56.333 56.400 0.044 0.000 0.869 347 E CB 0.510 30.235 29.700 0.043 0.000 0.857 347 E HN -0.021 nan 8.360 nan 0.000 0.505 348 V N 1.955 121.901 119.914 0.054 0.000 2.509 348 V HA -0.055 4.067 4.120 0.003 0.000 0.297 348 V C 0.300 176.417 176.094 0.038 0.000 1.014 348 V CA 0.354 62.682 62.300 0.047 0.000 1.127 348 V CB 0.967 32.822 31.823 0.053 0.000 0.925 348 V HN 0.026 nan 8.190 nan 0.000 0.480 349 S N 4.969 120.688 115.700 0.032 0.000 2.451 349 S HA 0.560 5.032 4.470 0.003 0.000 0.301 349 S C 0.389 175.003 174.600 0.024 0.000 1.116 349 S CA -0.797 57.419 58.200 0.027 0.000 1.093 349 S CB 0.994 64.209 63.200 0.024 0.000 1.017 349 S HN 0.616 nan 8.310 nan 0.000 0.482 350 L N 3.960 125.197 121.223 0.023 0.000 2.628 350 L HA 0.195 4.537 4.340 0.003 0.000 0.229 350 L C 1.167 178.049 176.870 0.019 0.000 1.137 350 L CA -0.131 54.722 54.840 0.021 0.000 0.909 350 L CB -0.408 41.664 42.059 0.022 0.000 1.137 350 L HN 0.706 nan 8.230 nan 0.000 0.470 351 T N 0.000 114.565 114.554 0.019 0.000 3.816 351 T HA 0.000 4.352 4.350 0.003 0.000 0.228 351 T CA 0.000 62.110 62.100 0.017 0.000 1.349 351 T CB 0.000 68.878 68.868 0.016 0.000 0.612 351 T HN 0.000 nan 8.240 nan 0.000 0.658