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 2cwh_1_A DATA FIRST_RESID 10 DATA SEQUENCE TQTVSYPQLI DLLRRIFVVH GTSPEVADVL AENCASAQRD GSHSHGIFRI DATA SEQUENCE PGYLSSLASG WVDGKAVPVV EDVGAAFVRV DACNGFAQPA LAAARSLLID DATA SEQUENCE KARSAGVAIL AIRGSHHFAA LWPDVEPFAE QGLVALSMVN SMTCVVPHGA DATA SEQUENCE RQPLFGTNPI AFGAPRAGGE PIVFDLATSA IAHGDVQIAA REGRLLPAGM DATA SEQUENCE GVDRDGLPTQ EPRAILDGGA LLPFGGHKGS ALSMMVELLA AGLTGGNFSF DATA SEQUENCE EFDWSKHPGA QTPWTGQLLI VIDPDKGAGQ HFAQRSEELV RQLHGVGQER DATA SEQUENCE LPGDRRYLER ARSMAHGIVI AQADLERLQE LA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.711 174.700 0.019 0.000 1.109 10 T CA 0.000 62.109 62.100 0.015 0.000 1.349 10 T CB 0.000 68.878 68.868 0.016 0.000 0.612 11 Q N -1.160 118.656 119.800 0.026 0.000 2.943 11 Q HA 0.808 5.147 4.340 -0.000 0.000 0.328 11 Q C -1.757 174.266 176.000 0.038 0.000 0.934 11 Q CA -0.505 55.315 55.803 0.029 0.000 0.782 11 Q CB 2.422 31.176 28.738 0.028 0.000 1.470 11 Q HN 0.954 nan 8.270 nan 0.000 0.503 12 T N 0.355 114.934 114.554 0.042 0.000 2.991 12 T HA 0.605 4.955 4.350 -0.000 0.000 0.303 12 T C -1.844 172.889 174.700 0.055 0.000 1.015 12 T CA -0.465 61.668 62.100 0.054 0.000 1.007 12 T CB 1.325 70.228 68.868 0.058 0.000 1.034 12 T HN 0.379 nan 8.240 nan 0.000 0.446 13 V N 4.032 123.985 119.914 0.065 0.000 2.656 13 V HA 0.782 4.902 4.120 -0.000 0.000 0.307 13 V C 0.176 176.320 176.094 0.082 0.000 1.051 13 V CA -0.584 61.753 62.300 0.062 0.000 0.893 13 V CB 2.038 33.894 31.823 0.055 0.000 0.999 13 V HN 1.050 nan 8.190 nan 0.000 0.426 14 S N 5.557 121.302 115.700 0.074 0.000 2.593 14 S HA 0.136 4.605 4.470 -0.000 0.000 0.269 14 S C 0.843 175.524 174.600 0.135 0.000 1.334 14 S CA 0.388 58.648 58.200 0.100 0.000 1.015 14 S CB 0.576 63.820 63.200 0.074 0.000 0.912 14 S HN 0.970 nan 8.310 nan 0.000 0.541 15 Y N 3.716 124.036 120.300 0.034 0.000 2.081 15 Y HA -0.006 4.544 4.550 -0.000 0.000 0.280 15 Y C -0.805 175.114 175.900 0.032 0.000 1.163 15 Y CA 1.929 60.053 58.100 0.038 0.000 1.135 15 Y CB -1.616 36.868 38.460 0.040 0.000 0.970 15 Y HN 0.595 nan 8.280 nan 0.000 0.498 16 P HA -0.189 nan 4.420 nan 0.000 0.218 16 P C 1.018 178.244 177.300 -0.124 0.000 1.149 16 P CA 1.962 64.954 63.100 -0.181 0.000 0.817 16 P CB -0.123 31.546 31.700 -0.053 0.000 0.785 17 Q N -0.814 118.955 119.800 -0.052 0.000 2.123 17 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 17 Q C 2.277 178.253 176.000 -0.040 0.000 0.966 17 Q CA 0.752 56.536 55.803 -0.032 0.000 0.845 17 Q CB -0.600 28.139 28.738 0.001 0.000 0.907 17 Q HN 0.148 nan 8.270 nan 0.000 0.439 18 L N 0.870 122.071 121.223 -0.037 0.000 2.093 18 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 18 L C 1.918 178.749 176.870 -0.065 0.000 1.085 18 L CA 1.507 56.333 54.840 -0.022 0.000 0.755 18 L CB -0.300 41.781 42.059 0.038 0.000 0.904 18 L HN 0.189 nan 8.230 nan 0.000 0.435 19 I N -0.447 120.028 120.570 -0.158 0.000 2.179 19 I HA -0.290 3.879 4.170 -0.000 0.000 0.242 19 I C 2.029 178.094 176.117 -0.087 0.000 1.088 19 I CA 1.438 62.641 61.300 -0.162 0.000 1.357 19 I CB -0.598 37.226 38.000 -0.292 0.000 1.051 19 I HN 0.288 nan 8.210 nan 0.000 0.409 20 D N 0.738 121.088 120.400 -0.083 0.000 2.117 20 D HA -0.172 4.467 4.640 -0.000 0.000 0.197 20 D C 2.072 178.352 176.300 -0.034 0.000 0.987 20 D CA 1.144 55.114 54.000 -0.050 0.000 0.829 20 D CB -0.269 40.504 40.800 -0.044 0.000 0.961 20 D HN 0.182 nan 8.370 nan 0.000 0.460 21 L N 0.883 122.084 121.223 -0.037 0.000 2.017 21 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 21 L C 2.292 179.129 176.870 -0.055 0.000 1.073 21 L CA 1.365 56.183 54.840 -0.036 0.000 0.745 21 L CB -0.567 41.474 42.059 -0.030 0.000 0.894 21 L HN -0.005 nan 8.230 nan 0.000 0.432 22 L N -0.980 120.210 121.223 -0.056 0.000 2.093 22 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 22 L C 2.728 179.590 176.870 -0.012 0.000 1.085 22 L CA 1.207 55.989 54.840 -0.097 0.000 0.755 22 L CB -0.642 41.404 42.059 -0.022 0.000 0.904 22 L HN 0.322 nan 8.230 nan 0.000 0.435 23 R N 0.660 121.192 120.500 0.054 0.000 2.081 23 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 23 R C 2.487 178.832 176.300 0.075 0.000 1.131 23 R CA 1.474 57.636 56.100 0.104 0.000 0.960 23 R CB -0.161 30.157 30.300 0.029 0.000 0.856 23 R HN 0.225 nan 8.270 nan 0.000 0.436 24 R N 0.494 121.004 120.500 0.016 0.000 2.081 24 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 24 R C 2.322 178.632 176.300 0.015 0.000 1.131 24 R CA 1.727 57.834 56.100 0.011 0.000 0.960 24 R CB -0.282 30.013 30.300 -0.007 0.000 0.856 24 R HN 0.295 nan 8.270 nan 0.000 0.436 25 I N 0.210 120.749 120.570 -0.051 0.000 2.163 25 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 25 I C 1.932 178.036 176.117 -0.023 0.000 1.085 25 I CA 1.422 62.670 61.300 -0.087 0.000 1.347 25 I CB -0.350 37.447 38.000 -0.339 0.000 1.044 25 I HN 0.116 nan 8.210 nan 0.000 0.408 26 F N 0.311 120.257 119.950 -0.007 0.000 2.134 26 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 26 F C 2.465 178.283 175.800 0.031 0.000 1.097 26 F CA 1.205 59.189 58.000 -0.027 0.000 1.264 26 F CB -1.116 37.803 39.000 -0.135 0.000 1.001 26 F HN -0.182 nan 8.300 nan 0.000 0.479 27 V N -0.701 119.327 119.914 0.189 0.000 2.295 27 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 27 V C 2.346 178.481 176.094 0.069 0.000 1.049 27 V CA 1.489 63.850 62.300 0.102 0.000 1.024 27 V CB -0.760 31.096 31.823 0.056 0.000 0.648 27 V HN 0.157 nan 8.190 nan 0.000 0.447 28 V N -0.322 119.627 119.914 0.058 0.000 2.469 28 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 28 V C 1.726 177.717 176.094 -0.171 0.000 1.064 28 V CA 1.921 64.189 62.300 -0.053 0.000 1.066 28 V CB -0.916 30.865 31.823 -0.069 0.000 0.667 28 V HN 0.689 nan 8.190 nan 0.000 0.461 29 H N -0.449 118.630 119.070 0.016 0.000 2.568 29 H HA 0.455 5.011 4.556 -0.000 0.000 0.302 29 H C 1.485 176.848 175.328 0.059 0.000 1.065 29 H CA 0.492 56.559 56.048 0.032 0.000 1.140 29 H CB 0.027 29.804 29.762 0.025 0.000 1.474 29 H HN 0.388 nan 8.280 nan 0.000 0.545 30 G N 0.442 109.302 108.800 0.100 0.000 2.175 30 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 30 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 30 G C 0.824 175.773 174.900 0.083 0.000 0.982 30 G CA 0.305 45.451 45.100 0.077 0.000 0.641 30 G HN 0.627 nan 8.290 nan 0.000 0.527 31 T N -0.156 114.469 114.554 0.118 0.000 2.882 31 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 31 T C 1.029 175.752 174.700 0.039 0.000 1.014 31 T CA 0.685 62.834 62.100 0.082 0.000 1.049 31 T CB 1.515 70.424 68.868 0.068 0.000 1.001 31 T HN 1.567 nan 8.240 nan 0.000 0.525 32 S N 1.578 117.285 115.700 0.012 0.000 2.600 32 S HA 0.263 4.733 4.470 -0.000 0.000 0.265 32 S C -1.850 172.744 174.600 -0.010 0.000 1.325 32 S CA -1.123 57.075 58.200 -0.002 0.000 1.002 32 S CB 0.333 63.525 63.200 -0.012 0.000 0.921 32 S HN 0.560 nan 8.310 nan 0.000 0.554 33 P HA -0.054 nan 4.420 nan 0.000 0.217 33 P C 1.008 178.287 177.300 -0.035 0.000 1.150 33 P CA 1.142 64.233 63.100 -0.015 0.000 0.832 33 P CB 0.001 31.694 31.700 -0.013 0.000 0.787 34 E N -0.704 119.474 120.200 -0.037 0.000 2.077 34 E HA -0.115 4.234 4.350 -0.000 0.000 0.193 34 E C 2.032 178.585 176.600 -0.078 0.000 0.989 34 E CA 0.944 57.315 56.400 -0.049 0.000 0.800 34 E CB -1.460 28.218 29.700 -0.037 0.000 0.746 34 E HN 0.029 nan 8.360 nan 0.000 0.452 35 V N 0.964 120.828 119.914 -0.083 0.000 2.427 35 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 35 V C 2.189 178.120 176.094 -0.272 0.000 1.051 35 V CA 1.690 63.905 62.300 -0.142 0.000 1.048 35 V CB -0.822 30.953 31.823 -0.080 0.000 0.666 35 V HN 0.346 nan 8.190 nan 0.000 0.456 36 A N -0.117 122.587 122.820 -0.193 0.000 1.933 36 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 36 A C 2.003 179.492 177.584 -0.158 0.000 1.175 36 A CA 2.002 53.930 52.037 -0.181 0.000 0.628 36 A CB -0.571 18.439 19.000 0.016 0.000 0.814 36 A HN 0.539 nan 8.150 nan 0.000 0.444 37 D N -0.239 120.092 120.400 -0.115 0.000 2.097 37 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 37 D C 2.120 178.340 176.300 -0.132 0.000 0.989 37 D CA 1.526 55.469 54.000 -0.095 0.000 0.827 37 D CB -0.471 40.286 40.800 -0.071 0.000 0.966 37 D HN 0.224 nan 8.370 nan 0.000 0.456 38 V N 1.209 121.021 119.914 -0.170 0.000 2.295 38 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 38 V C 2.650 178.588 176.094 -0.260 0.000 1.049 38 V CA 1.160 63.350 62.300 -0.182 0.000 1.024 38 V CB -0.442 31.280 31.823 -0.168 0.000 0.648 38 V HN 0.187 nan 8.190 nan 0.000 0.447 39 L N -0.079 120.869 121.223 -0.458 0.000 2.093 39 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 39 L C 2.726 179.401 176.870 -0.324 0.000 1.085 39 L CA 1.345 55.795 54.840 -0.650 0.000 0.755 39 L CB -0.836 40.291 42.059 -1.554 0.000 0.904 39 L HN 0.355 nan 8.230 nan 0.000 0.435 40 A N 0.116 122.837 122.820 -0.166 0.000 1.877 40 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 40 A C 2.294 179.872 177.584 -0.011 0.000 1.186 40 A CA 1.878 53.947 52.037 0.054 0.000 0.620 40 A CB -0.506 18.531 19.000 0.062 0.000 0.822 40 A HN 0.477 nan 8.150 nan 0.000 0.443 41 E N -0.106 120.059 120.200 -0.058 0.000 2.077 41 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 41 E C 2.057 178.675 176.600 0.031 0.000 0.989 41 E CA 1.184 57.567 56.400 -0.029 0.000 0.800 41 E CB -0.255 29.426 29.700 -0.032 0.000 0.746 41 E HN 0.647 nan 8.360 nan 0.000 0.452 42 N N 0.698 119.377 118.700 -0.035 0.000 2.058 42 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 42 N C 2.114 177.631 175.510 0.012 0.000 1.037 42 N CA 1.540 54.557 53.050 -0.054 0.000 0.848 42 N CB -0.693 37.722 38.487 -0.120 0.000 1.021 42 N HN 0.302 nan 8.380 nan 0.000 0.422 43 C N 1.060 120.395 119.300 0.058 0.000 2.429 43 C HA 0.092 4.552 4.460 -0.000 0.000 0.277 43 C C 2.983 178.071 174.990 0.162 0.000 1.262 43 C CA 1.312 60.415 59.018 0.142 0.000 1.733 43 C CB -1.466 26.392 27.740 0.196 0.000 2.010 43 C HN 0.557 nan 8.230 nan 0.000 0.483 44 A N -0.278 122.636 122.820 0.157 0.000 1.933 44 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 44 A C 2.347 180.168 177.584 0.395 0.000 1.175 44 A CA 2.275 54.446 52.037 0.223 0.000 0.628 44 A CB -0.884 18.175 19.000 0.097 0.000 0.814 44 A HN 0.631 nan 8.150 nan 0.000 0.444 45 S N -0.145 115.793 115.700 0.398 0.000 2.382 45 S HA -0.041 4.428 4.470 -0.000 0.000 0.228 45 S C 2.286 177.113 174.600 0.378 0.000 1.027 45 S CA 1.152 59.584 58.200 0.387 0.000 0.991 45 S CB -0.420 62.958 63.200 0.298 0.000 0.823 45 S HN 0.796 nan 8.310 nan 0.000 0.469 46 A N 1.005 123.994 122.820 0.282 0.000 1.898 46 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 46 A C 2.115 179.853 177.584 0.257 0.000 1.181 46 A CA 1.715 53.963 52.037 0.351 0.000 0.620 46 A CB -0.667 18.457 19.000 0.208 0.000 0.819 46 A HN 0.404 nan 8.150 nan 0.000 0.442 47 Q N -0.108 119.818 119.800 0.209 0.000 2.079 47 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 47 Q C 2.192 178.267 176.000 0.126 0.000 0.974 47 Q CA 1.915 57.814 55.803 0.161 0.000 0.840 47 Q CB -0.366 28.479 28.738 0.179 0.000 0.898 47 Q HN 0.651 nan 8.270 nan 0.000 0.430 48 R N -0.027 120.564 120.500 0.153 0.000 2.091 48 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 48 R C 0.556 176.855 176.300 -0.001 0.000 1.136 48 R CA 1.912 58.049 56.100 0.062 0.000 0.959 48 R CB -0.185 30.073 30.300 -0.070 0.000 0.856 48 R HN 0.237 nan 8.270 nan 0.000 0.437 49 D N -1.339 119.073 120.400 0.019 0.000 2.349 49 D HA 0.118 4.758 4.640 -0.000 0.000 0.224 49 D C 0.763 176.983 176.300 -0.134 0.000 1.029 49 D CA 1.055 54.995 54.000 -0.100 0.000 0.879 49 D CB 0.568 41.244 40.800 -0.207 0.000 0.906 49 D HN 0.556 nan 8.370 nan 0.000 0.528 50 G N 0.135 108.857 108.800 -0.130 0.000 2.136 50 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 50 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 50 G C 0.414 174.981 174.900 -0.555 0.000 0.989 50 G CA 0.198 45.069 45.100 -0.382 0.000 0.682 50 G HN 0.256 nan 8.290 nan 0.000 0.522 51 S N 1.381 116.977 115.700 -0.172 0.000 4.139 51 S HA 0.269 4.738 4.470 -0.000 0.000 0.215 51 S C 1.655 176.265 174.600 0.017 0.000 1.390 51 S CA -0.355 57.853 58.200 0.013 0.000 0.885 51 S CB -0.090 63.310 63.200 0.333 0.000 1.560 51 S HN 0.447 nan 8.310 nan 0.000 0.449 52 H N 1.848 120.980 119.070 0.102 0.000 2.321 52 H HA -0.124 4.432 4.556 -0.000 0.000 0.295 52 H C 2.410 177.729 175.328 -0.015 0.000 1.102 52 H CA 1.964 58.034 56.048 0.036 0.000 1.266 52 H CB -0.718 29.022 29.762 -0.037 0.000 1.363 52 H HN 0.664 nan 8.280 nan 0.000 0.492 53 S N 0.212 115.953 115.700 0.070 0.000 2.507 53 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 53 S C 0.863 175.297 174.600 -0.277 0.000 0.988 53 S CA 0.894 59.019 58.200 -0.125 0.000 0.944 53 S CB -0.219 62.927 63.200 -0.091 0.000 0.762 53 S HN 0.524 nan 8.310 nan 0.000 0.526 54 H N 0.030 119.190 119.070 0.151 0.000 2.649 54 H HA 0.510 5.066 4.556 -0.000 0.000 0.258 54 H C 1.158 176.564 175.328 0.130 0.000 1.165 54 H CA -0.053 56.054 56.048 0.100 0.000 1.006 54 H CB 0.410 30.201 29.762 0.049 0.000 1.743 54 H HN 0.406 nan 8.280 nan 0.000 0.609 55 G N 0.449 109.378 108.800 0.216 0.000 3.075 55 G HA2 0.151 4.110 3.960 -0.000 0.000 0.156 55 G HA3 0.151 4.110 3.960 -0.000 0.000 0.156 55 G C 1.341 176.369 174.900 0.212 0.000 1.403 55 G CA -0.189 45.038 45.100 0.212 0.000 1.033 55 G HN 0.338 nan 8.290 nan 0.000 0.589 56 I N -1.822 118.864 120.570 0.195 0.000 2.700 56 I HA -0.010 4.160 4.170 -0.000 0.000 0.261 56 I C 2.270 178.485 176.117 0.162 0.000 1.219 56 I CA 1.191 62.584 61.300 0.155 0.000 1.463 56 I CB -0.349 37.721 38.000 0.118 0.000 1.092 56 I HN 0.221 nan 8.210 nan 0.000 0.452 57 F N 2.961 122.939 119.950 0.047 0.000 2.192 57 F HA -0.148 4.379 4.527 -0.000 0.000 0.301 57 F C 2.328 178.129 175.800 0.001 0.000 1.079 57 F CA 1.532 59.538 58.000 0.011 0.000 1.303 57 F CB -0.255 38.734 39.000 -0.018 0.000 1.024 57 F HN -0.046 nan 8.300 nan 0.000 0.494 58 R N 0.272 120.706 120.500 -0.109 0.000 2.299 58 R HA 0.054 4.394 4.340 -0.000 0.000 0.197 58 R C 2.172 178.554 176.300 0.137 0.000 0.971 58 R CA 0.233 56.227 56.100 -0.177 0.000 1.030 58 R CB -0.668 29.474 30.300 -0.263 0.000 0.932 58 R HN 0.348 nan 8.270 nan 0.000 0.477 59 I N 1.545 122.193 120.570 0.130 0.000 2.163 59 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 59 I C -0.674 175.470 176.117 0.044 0.000 1.085 59 I CA 1.430 62.803 61.300 0.122 0.000 1.347 59 I CB -2.033 35.934 38.000 -0.055 0.000 1.044 59 I HN -0.023 nan 8.210 nan 0.000 0.408 60 P HA -0.117 nan 4.420 nan 0.000 0.215 60 P C 1.716 178.998 177.300 -0.030 0.000 1.153 60 P CA 1.759 64.819 63.100 -0.067 0.000 0.853 60 P CB -0.222 31.417 31.700 -0.101 0.000 0.788 61 G N -2.013 106.795 108.800 0.013 0.000 2.408 61 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 61 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 61 G C 1.399 176.260 174.900 -0.065 0.000 1.150 61 G CA 0.406 45.509 45.100 0.006 0.000 0.776 61 G HN 0.247 nan 8.290 nan 0.000 0.542 62 Y N 0.542 120.892 120.300 0.084 0.000 2.145 62 Y HA -0.070 4.480 4.550 -0.000 0.000 0.286 62 Y C 2.838 178.775 175.900 0.063 0.000 1.145 62 Y CA 0.918 59.079 58.100 0.102 0.000 1.148 62 Y CB -0.050 38.574 38.460 0.273 0.000 0.981 62 Y HN 0.060 nan 8.280 nan 0.000 0.507 63 L N -0.724 120.588 121.223 0.149 0.000 2.056 63 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 63 L C 2.577 179.468 176.870 0.034 0.000 1.078 63 L CA 1.509 56.358 54.840 0.015 0.000 0.749 63 L CB -0.912 41.018 42.059 -0.215 0.000 0.901 63 L HN 0.276 nan 8.230 nan 0.000 0.433 64 S N -1.114 114.581 115.700 -0.009 0.000 2.383 64 S HA -0.135 4.334 4.470 -0.000 0.000 0.227 64 S C 2.086 176.668 174.600 -0.030 0.000 1.026 64 S CA 1.263 59.445 58.200 -0.030 0.000 0.981 64 S CB -0.376 62.775 63.200 -0.081 0.000 0.818 64 S HN 0.306 nan 8.310 nan 0.000 0.472 65 S N 2.153 117.823 115.700 -0.050 0.000 2.383 65 S HA 0.146 4.616 4.470 -0.000 0.000 0.227 65 S C 1.795 176.451 174.600 0.092 0.000 1.026 65 S CA 1.193 59.384 58.200 -0.014 0.000 0.981 65 S CB -0.538 62.628 63.200 -0.056 0.000 0.818 65 S HN 0.429 nan 8.310 nan 0.000 0.472 66 L N 1.141 122.436 121.223 0.119 0.000 2.093 66 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 66 L C 2.772 179.701 176.870 0.098 0.000 1.085 66 L CA 0.988 55.900 54.840 0.119 0.000 0.755 66 L CB -0.674 41.505 42.059 0.200 0.000 0.904 66 L HN 0.312 nan 8.230 nan 0.000 0.435 67 A N 0.168 123.048 122.820 0.099 0.000 1.917 67 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 67 A C 2.465 180.096 177.584 0.079 0.000 1.182 67 A CA 2.339 54.427 52.037 0.085 0.000 0.633 67 A CB -0.736 18.308 19.000 0.073 0.000 0.819 67 A HN 0.537 nan 8.150 nan 0.000 0.448 68 S N -2.377 113.387 115.700 0.107 0.000 2.527 68 S HA 0.361 4.831 4.470 -0.000 0.000 0.222 68 S C 1.497 176.215 174.600 0.196 0.000 0.985 68 S CA 1.143 59.434 58.200 0.150 0.000 0.921 68 S CB -0.170 63.166 63.200 0.227 0.000 0.772 68 S HN 2.008 nan 8.310 nan 0.000 0.529 69 G N 0.722 109.606 108.800 0.139 0.000 2.176 69 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 69 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 69 G C 0.548 175.468 174.900 0.033 0.000 0.979 69 G CA 0.185 45.323 45.100 0.064 0.000 0.641 69 G HN 0.531 nan 8.290 nan 0.000 0.530 70 W N 0.090 121.350 121.300 -0.066 0.000 2.321 70 W HA 0.080 4.739 4.660 -0.000 0.000 0.306 70 W C 0.626 176.888 176.519 -0.427 0.000 1.217 70 W CA 1.966 59.139 57.345 -0.287 0.000 1.257 70 W CB -0.065 29.258 29.460 -0.229 0.000 1.145 70 W HN 0.519 nan 8.180 nan 0.000 0.509 71 V N 2.616 122.204 119.914 -0.544 0.000 2.555 71 V HA 0.225 4.345 4.120 -0.000 0.000 0.302 71 V C -0.922 174.795 176.094 -0.628 0.000 1.038 71 V CA -0.671 60.992 62.300 -1.063 0.000 0.887 71 V CB 1.621 32.659 31.823 -1.308 0.000 0.991 71 V HN -0.056 nan 8.190 nan 0.000 0.434 72 D N 4.359 124.391 120.400 -0.613 0.000 2.380 72 D HA 0.353 4.993 4.640 -0.000 0.000 0.230 72 D C 1.062 177.209 176.300 -0.255 0.000 1.154 72 D CA 0.480 54.278 54.000 -0.338 0.000 0.859 72 D CB 1.500 42.135 40.800 -0.276 0.000 1.045 72 D HN 0.712 nan 8.370 nan 0.000 0.495 73 G N 3.283 112.023 108.800 -0.099 0.000 2.776 73 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.209 73 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.209 73 G C 1.016 175.928 174.900 0.020 0.000 1.145 73 G CA 0.187 45.321 45.100 0.056 0.000 0.791 73 G HN 0.447 nan 8.290 nan 0.000 0.530 74 K N 0.123 120.505 120.400 -0.029 0.000 2.438 74 K HA 0.406 4.726 4.320 -0.000 0.000 0.205 74 K C 0.759 177.334 176.600 -0.042 0.000 1.033 74 K CA -0.325 55.947 56.287 -0.026 0.000 1.089 74 K CB 1.268 33.754 32.500 -0.024 0.000 0.857 74 K HN 0.200 nan 8.250 nan 0.000 0.522 75 A N 1.194 123.976 122.820 -0.064 0.000 2.498 75 A HA 0.182 4.502 4.320 -0.000 0.000 0.239 75 A C 0.195 177.756 177.584 -0.038 0.000 1.068 75 A CA 0.074 52.070 52.037 -0.068 0.000 0.766 75 A CB 0.343 19.282 19.000 -0.102 0.000 1.003 75 A HN 0.044 nan 8.150 nan 0.000 0.497 76 V N 5.542 125.437 119.914 -0.032 0.000 2.313 76 V HA 0.268 4.388 4.120 -0.000 0.000 0.278 76 V C -2.160 173.926 176.094 -0.013 0.000 1.017 76 V CA -1.293 60.996 62.300 -0.019 0.000 0.823 76 V CB 0.995 32.807 31.823 -0.018 0.000 1.010 76 V HN 0.817 nan 8.190 nan 0.000 0.443 77 P HA 0.109 nan 4.420 nan 0.000 0.266 77 P C -0.647 176.656 177.300 0.004 0.000 1.195 77 P CA 0.077 63.179 63.100 0.003 0.000 0.768 77 P CB 0.584 32.290 31.700 0.010 0.000 0.838 78 V N 4.518 124.437 119.914 0.008 0.000 2.334 78 V HA 0.151 4.271 4.120 -0.000 0.000 0.281 78 V C 0.174 176.278 176.094 0.016 0.000 1.016 78 V CA -0.626 61.679 62.300 0.009 0.000 0.832 78 V CB 1.605 33.432 31.823 0.007 0.000 0.999 78 V HN 0.240 nan 8.190 nan 0.000 0.439 79 V N 5.188 125.112 119.914 0.018 0.000 2.498 79 V HA 0.332 4.452 4.120 -0.000 0.000 0.279 79 V C 0.226 176.337 176.094 0.027 0.000 1.048 79 V CA -0.413 61.902 62.300 0.025 0.000 0.967 79 V CB 1.209 33.047 31.823 0.024 0.000 0.988 79 V HN 0.910 nan 8.190 nan 0.000 0.473 80 E N 2.911 123.134 120.200 0.038 0.000 2.182 80 E HA 0.245 4.595 4.350 -0.000 0.000 0.258 80 E C -1.090 175.544 176.600 0.056 0.000 0.879 80 E CA -0.595 55.828 56.400 0.039 0.000 0.754 80 E CB 1.694 31.416 29.700 0.036 0.000 1.162 80 E HN 0.566 nan 8.360 nan 0.000 0.419 81 D N 3.715 124.141 120.400 0.043 0.000 2.422 81 D HA 0.043 4.683 4.640 -0.000 0.000 0.227 81 D C 0.606 176.933 176.300 0.045 0.000 1.190 81 D CA -0.248 53.783 54.000 0.051 0.000 0.905 81 D CB 1.142 41.963 40.800 0.035 0.000 1.034 81 D HN 0.341 nan 8.370 nan 0.000 0.507 82 V N 1.626 121.580 119.914 0.067 0.000 3.578 82 V HA 0.600 4.720 4.120 -0.000 0.000 0.290 82 V C 0.698 176.794 176.094 0.005 0.000 1.376 82 V CA 0.387 62.695 62.300 0.013 0.000 1.083 82 V CB 0.265 32.061 31.823 -0.045 0.000 0.911 82 V HN 0.452 nan 8.190 nan 0.000 0.433 83 G N -1.555 107.287 108.800 0.071 0.000 2.547 83 G HA2 0.547 4.507 3.960 -0.000 0.000 0.291 83 G HA3 0.547 4.507 3.960 -0.000 0.000 0.291 83 G C 0.372 175.323 174.900 0.084 0.000 1.471 83 G CA -0.044 45.098 45.100 0.071 0.000 0.798 83 G HN 0.474 nan 8.290 nan 0.000 0.504 84 A N -0.369 122.487 122.820 0.059 0.000 2.024 84 A HA 0.342 4.662 4.320 -0.000 0.000 0.220 84 A C 1.907 179.523 177.584 0.052 0.000 1.164 84 A CA 2.872 54.936 52.037 0.045 0.000 0.643 84 A CB -0.163 18.856 19.000 0.031 0.000 0.806 84 A HN 2.033 nan 8.150 nan 0.000 0.451 85 A N -2.618 120.252 122.820 0.083 0.000 2.594 85 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 85 A C -0.366 177.275 177.584 0.096 0.000 1.026 85 A CA -0.310 51.763 52.037 0.060 0.000 0.983 85 A CB 0.140 19.162 19.000 0.038 0.000 1.233 85 A HN 0.362 nan 8.150 nan 0.000 0.519 86 F N 0.100 120.039 119.950 -0.019 0.000 2.557 86 F HA 0.590 5.117 4.527 -0.000 0.000 0.316 86 F C -1.072 174.718 175.800 -0.015 0.000 1.141 86 F CA -0.658 57.331 58.000 -0.020 0.000 0.922 86 F CB 2.034 41.023 39.000 -0.018 0.000 1.194 86 F HN -0.089 nan 8.300 nan 0.000 0.443 87 V N 5.919 125.923 119.914 0.151 0.000 2.588 87 V HA 0.597 4.716 4.120 -0.000 0.000 0.304 87 V C -0.565 175.623 176.094 0.157 0.000 1.042 87 V CA -0.806 61.580 62.300 0.143 0.000 0.877 87 V CB 2.185 34.030 31.823 0.036 0.000 0.996 87 V HN 0.703 nan 8.190 nan 0.000 0.425 88 R N 1.935 122.541 120.500 0.176 0.000 2.711 88 R HA 0.869 5.209 4.340 -0.000 0.000 0.284 88 R C -1.550 174.794 176.300 0.073 0.000 0.968 88 R CA -0.778 55.407 56.100 0.141 0.000 0.924 88 R CB 2.542 32.935 30.300 0.154 0.000 1.162 88 R HN 0.484 nan 8.270 nan 0.000 0.465 89 V N 2.139 122.084 119.914 0.052 0.000 2.668 89 V HA 0.214 4.333 4.120 -0.000 0.000 0.304 89 V C -1.542 174.570 176.094 0.030 0.000 1.071 89 V CA -0.717 61.606 62.300 0.037 0.000 0.894 89 V CB 2.038 33.882 31.823 0.034 0.000 1.008 89 V HN 0.714 nan 8.190 nan 0.000 0.425 90 D N 5.271 125.686 120.400 0.025 0.000 2.316 90 D HA 0.484 5.124 4.640 -0.000 0.000 0.245 90 D C 0.835 177.149 176.300 0.024 0.000 1.171 90 D CA 0.403 54.416 54.000 0.023 0.000 0.856 90 D CB 2.046 42.856 40.800 0.017 0.000 1.090 90 D HN 0.734 nan 8.370 nan 0.000 0.476 91 A N 2.780 125.620 122.820 0.034 0.000 2.168 91 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 91 A C 1.426 179.016 177.584 0.010 0.000 1.152 91 A CA 0.186 52.243 52.037 0.033 0.000 0.716 91 A CB -0.592 18.444 19.000 0.060 0.000 0.794 91 A HN 0.817 nan 8.150 nan 0.000 0.465 92 C N -0.806 118.503 119.300 0.015 0.000 4.167 92 C HA -0.186 4.274 4.460 -0.000 0.000 0.302 92 C C 0.952 175.895 174.990 -0.079 0.000 1.384 92 C CA 0.846 59.853 59.018 -0.018 0.000 2.041 92 C CB -3.051 24.669 27.740 -0.033 0.000 1.303 92 C HN 0.952 nan 8.230 nan 0.000 0.718 93 N N -1.378 117.292 118.700 -0.049 0.000 2.753 93 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 93 N C 0.264 175.569 175.510 -0.341 0.000 1.097 93 N CA 1.852 54.777 53.050 -0.208 0.000 0.786 93 N CB -0.922 37.302 38.487 -0.438 0.000 1.137 93 N HN 1.117 nan 8.380 nan 0.000 0.566 94 G N -1.494 107.180 108.800 -0.209 0.000 2.642 94 G HA2 0.584 4.544 3.960 -0.000 0.000 0.291 94 G HA3 0.584 4.544 3.960 -0.000 0.000 0.291 94 G C -0.278 174.464 174.900 -0.264 0.000 1.345 94 G CA -0.729 44.175 45.100 -0.327 0.000 1.043 94 G HN 0.108 nan 8.290 nan 0.000 0.528 95 F N -0.273 119.653 119.950 -0.040 0.000 2.444 95 F HA 0.400 4.927 4.527 -0.000 0.000 0.331 95 F C 1.747 177.561 175.800 0.024 0.000 1.167 95 F CA 0.320 58.334 58.000 0.024 0.000 1.262 95 F CB 1.235 40.219 39.000 -0.026 0.000 1.196 95 F HN 0.457 nan 8.300 nan 0.000 0.583 96 A N 1.196 124.159 122.820 0.239 0.000 1.898 96 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 96 A C 1.961 179.589 177.584 0.074 0.000 1.181 96 A CA 1.178 53.300 52.037 0.143 0.000 0.620 96 A CB -0.627 18.490 19.000 0.196 0.000 0.819 96 A HN 0.809 nan 8.150 nan 0.000 0.442 97 Q N -0.101 119.703 119.800 0.007 0.000 2.096 97 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 97 Q C -0.547 175.445 176.000 -0.013 0.000 0.982 97 Q CA 2.438 58.219 55.803 -0.038 0.000 0.850 97 Q CB -1.443 27.223 28.738 -0.120 0.000 0.901 97 Q HN 0.509 nan 8.270 nan 0.000 0.422 98 P HA -0.098 nan 4.420 nan 0.000 0.218 98 P C 0.570 177.878 177.300 0.014 0.000 1.149 98 P CA 1.703 64.801 63.100 -0.003 0.000 0.817 98 P CB -0.054 31.653 31.700 0.012 0.000 0.785 99 A N -0.437 122.404 122.820 0.035 0.000 1.898 99 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 99 A C 2.075 179.683 177.584 0.039 0.000 1.181 99 A CA 1.316 53.375 52.037 0.037 0.000 0.620 99 A CB -1.608 17.421 19.000 0.050 0.000 0.819 99 A HN 0.162 nan 8.150 nan 0.000 0.442 100 L N -0.042 121.209 121.223 0.048 0.000 2.017 100 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 100 L C 2.582 179.481 176.870 0.047 0.000 1.073 100 L CA 2.307 57.186 54.840 0.065 0.000 0.745 100 L CB -0.951 41.157 42.059 0.083 0.000 0.894 100 L HN 0.318 nan 8.230 nan 0.000 0.432 101 A N -0.239 122.590 122.820 0.015 0.000 1.908 101 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 101 A C 2.455 180.040 177.584 0.002 0.000 1.181 101 A CA 1.960 53.992 52.037 -0.007 0.000 0.627 101 A CB -1.245 17.738 19.000 -0.028 0.000 0.818 101 A HN 0.626 nan 8.150 nan 0.000 0.445 102 A N -0.825 122.000 122.820 0.009 0.000 1.969 102 A HA 0.264 4.584 4.320 -0.000 0.000 0.218 102 A C 2.172 179.768 177.584 0.020 0.000 1.169 102 A CA 1.874 53.917 52.037 0.010 0.000 0.635 102 A CB -0.526 18.480 19.000 0.010 0.000 0.810 102 A HN 1.129 nan 8.150 nan 0.000 0.445 103 A N -1.426 121.413 122.820 0.033 0.000 2.390 103 A HA 0.290 4.610 4.320 -0.000 0.000 0.232 103 A C 1.849 179.469 177.584 0.060 0.000 1.233 103 A CA 0.586 52.648 52.037 0.041 0.000 0.907 103 A CB -0.289 18.735 19.000 0.040 0.000 0.967 103 A HN 0.466 nan 8.150 nan 0.000 0.512 104 R N 1.073 121.615 120.500 0.069 0.000 2.096 104 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 104 R C 2.456 178.812 176.300 0.092 0.000 1.139 104 R CA 2.405 58.570 56.100 0.107 0.000 0.952 104 R CB -0.231 30.090 30.300 0.035 0.000 0.854 104 R HN 0.620 nan 8.270 nan 0.000 0.436 105 S N 0.475 116.201 115.700 0.045 0.000 2.368 105 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 105 S C 1.974 176.601 174.600 0.044 0.000 1.030 105 S CA 1.252 59.474 58.200 0.036 0.000 0.999 105 S CB -0.550 62.660 63.200 0.017 0.000 0.844 105 S HN 0.362 nan 8.310 nan 0.000 0.459 106 L N 0.964 122.211 121.223 0.040 0.000 2.046 106 L HA 0.144 4.484 4.340 -0.000 0.000 0.208 106 L C 2.311 179.203 176.870 0.037 0.000 1.077 106 L CA 1.487 56.347 54.840 0.034 0.000 0.747 106 L CB -0.933 41.144 42.059 0.031 0.000 0.896 106 L HN 0.406 nan 8.230 nan 0.000 0.432 107 L N -0.451 120.802 121.223 0.050 0.000 2.012 107 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 107 L C 2.344 179.240 176.870 0.042 0.000 1.073 107 L CA 1.922 56.782 54.840 0.033 0.000 0.748 107 L CB -0.514 41.577 42.059 0.052 0.000 0.891 107 L HN 0.303 nan 8.230 nan 0.000 0.431 108 I N -0.593 120.040 120.570 0.104 0.000 2.315 108 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 108 I C 2.004 178.150 176.117 0.049 0.000 1.117 108 I CA 1.155 62.518 61.300 0.105 0.000 1.404 108 I CB -0.541 37.541 38.000 0.136 0.000 1.071 108 I HN 0.295 nan 8.210 nan 0.000 0.419 109 D N 1.218 121.641 120.400 0.039 0.000 2.097 109 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 109 D C 2.173 178.483 176.300 0.015 0.000 0.989 109 D CA 1.315 55.330 54.000 0.024 0.000 0.827 109 D CB -0.154 40.660 40.800 0.022 0.000 0.966 109 D HN 0.316 nan 8.370 nan 0.000 0.456 110 K N 0.622 121.030 120.400 0.012 0.000 2.057 110 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 110 K C 2.183 178.776 176.600 -0.010 0.000 1.050 110 K CA 1.037 57.326 56.287 0.003 0.000 0.935 110 K CB -0.077 32.424 32.500 0.002 0.000 0.715 110 K HN 0.011 nan 8.250 nan 0.000 0.439 111 A N 1.783 124.590 122.820 -0.022 0.000 1.908 111 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 111 A C 2.078 179.647 177.584 -0.025 0.000 1.181 111 A CA 1.408 53.420 52.037 -0.041 0.000 0.627 111 A CB -0.399 18.563 19.000 -0.063 0.000 0.818 111 A HN 0.214 nan 8.150 nan 0.000 0.445 112 R N -0.973 119.524 120.500 -0.006 0.000 2.092 112 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 112 R C 2.616 178.914 176.300 -0.002 0.000 1.119 112 R CA 1.342 57.441 56.100 -0.001 0.000 0.970 112 R CB -0.324 29.982 30.300 0.011 0.000 0.864 112 R HN 0.561 nan 8.270 nan 0.000 0.440 113 S N 0.342 116.042 115.700 0.000 0.000 2.336 113 S HA -0.022 4.448 4.470 -0.000 0.000 0.216 113 S C 1.978 176.577 174.600 -0.001 0.000 1.032 113 S CA 1.021 59.222 58.200 0.002 0.000 0.973 113 S CB -0.020 63.183 63.200 0.005 0.000 0.888 113 S HN 0.395 nan 8.310 nan 0.000 0.455 114 A N -0.486 122.332 122.820 -0.003 0.000 2.067 114 A HA 0.457 4.777 4.320 -0.000 0.000 0.217 114 A C 1.830 179.407 177.584 -0.011 0.000 1.156 114 A CA 1.411 53.446 52.037 -0.004 0.000 0.683 114 A CB -0.886 18.115 19.000 0.001 0.000 0.808 114 A HN 1.331 nan 8.150 nan 0.000 0.455 115 G N -2.567 106.221 108.800 -0.020 0.000 2.307 115 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.210 115 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.210 115 G C 0.272 175.144 174.900 -0.046 0.000 1.005 115 G CA 0.430 45.513 45.100 -0.029 0.000 0.634 115 G HN 1.666 nan 8.290 nan 0.000 0.496 116 V N -0.029 119.856 119.914 -0.048 0.000 3.147 116 V HA 0.929 5.049 4.120 -0.000 0.000 0.299 116 V C -1.137 174.911 176.094 -0.076 0.000 1.302 116 V CA 0.464 62.721 62.300 -0.072 0.000 1.015 116 V CB 1.922 33.706 31.823 -0.066 0.000 1.086 116 V HN 2.152 nan 8.190 nan 0.000 0.437 117 A N 5.324 128.072 122.820 -0.119 0.000 2.604 117 A HA 0.874 5.194 4.320 -0.000 0.000 0.295 117 A C -1.650 175.800 177.584 -0.225 0.000 1.067 117 A CA -0.493 51.462 52.037 -0.136 0.000 0.683 117 A CB 1.649 20.587 19.000 -0.103 0.000 1.281 117 A HN 0.898 nan 8.150 nan 0.000 0.407 118 I N 1.208 121.583 120.570 -0.326 0.000 2.493 118 I HA 0.488 4.658 4.170 -0.000 0.000 0.298 118 I C -1.202 174.635 176.117 -0.466 0.000 0.998 118 I CA -0.941 60.074 61.300 -0.475 0.000 1.137 118 I CB 1.953 39.479 38.000 -0.789 0.000 1.310 118 I HN 0.595 nan 8.210 nan 0.000 0.445 119 L N 6.587 127.607 121.223 -0.337 0.000 2.343 119 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 119 L C -0.593 176.171 176.870 -0.177 0.000 0.996 119 L CA -0.243 54.474 54.840 -0.205 0.000 0.831 119 L CB 1.351 43.346 42.059 -0.106 0.000 1.232 119 L HN 0.597 nan 8.230 nan 0.000 0.413 120 A N 7.016 129.765 122.820 -0.118 0.000 2.316 120 A HA 0.677 4.997 4.320 -0.000 0.000 0.324 120 A C -0.513 177.078 177.584 0.011 0.000 1.375 120 A CA -0.396 51.619 52.037 -0.036 0.000 0.882 120 A CB -0.141 18.902 19.000 0.072 0.000 1.152 120 A HN 0.692 nan 8.150 nan 0.000 0.512 121 I N 3.269 123.841 120.570 0.002 0.000 2.365 121 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 121 I C 0.634 176.749 176.117 -0.002 0.000 1.004 121 I CA -0.391 60.919 61.300 0.017 0.000 1.311 121 I CB 1.189 39.211 38.000 0.037 0.000 1.401 121 I HN 0.823 nan 8.210 nan 0.000 0.491 122 R N 3.732 124.229 120.500 -0.005 0.000 2.807 122 R HA 0.723 5.062 4.340 -0.000 0.000 0.276 122 R C 0.324 176.616 176.300 -0.014 0.000 0.979 122 R CA -0.577 55.497 56.100 -0.043 0.000 0.928 122 R CB 1.594 31.861 30.300 -0.056 0.000 1.191 122 R HN 0.760 nan 8.270 nan 0.000 0.471 123 G N 0.976 109.742 108.800 -0.057 0.000 2.221 123 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 123 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 123 G C -0.259 174.764 174.900 0.205 0.000 1.041 123 G CA 0.536 45.707 45.100 0.118 0.000 0.807 123 G HN 0.956 nan 8.290 nan 0.000 0.502 124 S N -0.589 115.167 115.700 0.094 0.000 2.621 124 S HA 0.771 5.241 4.470 -0.000 0.000 0.302 124 S C -0.392 174.273 174.600 0.108 0.000 1.093 124 S CA -1.000 57.288 58.200 0.146 0.000 1.017 124 S CB 1.730 65.001 63.200 0.119 0.000 1.077 124 S HN 0.377 nan 8.310 nan 0.000 0.517 125 H N 1.370 120.469 119.070 0.048 0.000 2.587 125 H HA 0.325 4.881 4.556 -0.000 0.000 0.325 125 H C -0.892 174.623 175.328 0.311 0.000 1.012 125 H CA -0.420 55.693 56.048 0.107 0.000 1.213 125 H CB 1.017 30.705 29.762 -0.123 0.000 1.431 125 H HN 0.653 nan 8.280 nan 0.000 0.492 126 H N 3.985 123.261 119.070 0.343 0.000 2.587 126 H HA 0.081 4.637 4.556 -0.000 0.000 0.325 126 H C -1.186 174.406 175.328 0.439 0.000 1.012 126 H CA -0.676 55.580 56.048 0.346 0.000 1.213 126 H CB 0.562 30.448 29.762 0.207 0.000 1.431 126 H HN 0.519 nan 8.280 nan 0.000 0.492 127 F N 4.101 124.238 119.950 0.312 0.000 2.881 127 F HA 0.554 5.081 4.527 -0.000 0.000 0.343 127 F C -0.548 175.388 175.800 0.226 0.000 1.233 127 F CA -0.229 57.877 58.000 0.176 0.000 1.262 127 F CB -0.180 38.691 39.000 -0.215 0.000 0.980 127 F HN 0.615 nan 8.300 nan 0.000 0.506 128 A N -0.045 123.024 122.820 0.414 0.000 2.533 128 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 128 A C -0.835 176.794 177.584 0.075 0.000 1.228 128 A CA -0.348 51.846 52.037 0.262 0.000 0.689 128 A CB 0.165 19.233 19.000 0.113 0.000 1.303 128 A HN 0.323 nan 8.150 nan 0.000 0.444 129 A N -1.058 121.680 122.820 -0.137 0.000 2.346 129 A HA 0.543 4.863 4.320 -0.000 0.000 0.252 129 A C 0.341 177.798 177.584 -0.210 0.000 1.089 129 A CA -0.025 51.820 52.037 -0.319 0.000 0.797 129 A CB -0.074 18.659 19.000 -0.445 0.000 1.047 129 A HN 0.974 nan 8.150 nan 0.000 0.494 130 L N 0.228 121.345 121.223 -0.177 0.000 2.463 130 L HA 0.055 4.395 4.340 -0.000 0.000 0.219 130 L C 2.213 179.059 176.870 -0.040 0.000 1.088 130 L CA 0.545 55.342 54.840 -0.072 0.000 0.849 130 L CB -0.465 41.561 42.059 -0.055 0.000 1.012 130 L HN 0.983 nan 8.230 nan 0.000 0.468 131 W N -0.099 121.210 121.300 0.016 0.000 2.364 131 W HA -0.075 4.585 4.660 -0.000 0.000 0.281 131 W C -1.030 175.503 176.519 0.023 0.000 1.219 131 W CA 0.550 57.896 57.345 0.001 0.000 1.220 131 W CB -2.213 27.230 29.460 -0.028 0.000 1.127 131 W HN 0.231 nan 8.180 nan 0.000 0.556 132 P HA -0.094 nan 4.420 nan 0.000 0.223 132 P C 1.098 178.365 177.300 -0.056 0.000 1.151 132 P CA 1.921 64.847 63.100 -0.289 0.000 0.787 132 P CB -0.109 31.233 31.700 -0.597 0.000 0.788 133 D N -1.150 119.247 120.400 -0.005 0.000 2.213 133 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 133 D C 1.858 178.281 176.300 0.205 0.000 0.961 133 D CA 1.153 55.209 54.000 0.093 0.000 0.853 133 D CB -0.284 40.598 40.800 0.138 0.000 0.967 133 D HN 0.163 nan 8.370 nan 0.000 0.496 134 V N -1.210 118.814 119.914 0.183 0.000 3.125 134 V HA 0.086 4.206 4.120 -0.000 0.000 0.249 134 V C 2.140 178.348 176.094 0.191 0.000 1.113 134 V CA 0.662 63.099 62.300 0.230 0.000 1.106 134 V CB -0.245 31.614 31.823 0.059 0.000 0.768 134 V HN -0.050 nan 8.190 nan 0.000 0.468 135 E N 1.777 122.077 120.200 0.167 0.000 2.085 135 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 135 E C -0.147 176.496 176.600 0.072 0.000 0.994 135 E CA 2.106 58.596 56.400 0.150 0.000 0.801 135 E CB -0.983 28.872 29.700 0.257 0.000 0.743 135 E HN 0.526 nan 8.360 nan 0.000 0.453 136 P HA -0.142 nan 4.420 nan 0.000 0.218 136 P C 0.670 177.851 177.300 -0.199 0.000 1.148 136 P CA 1.219 64.226 63.100 -0.154 0.000 0.822 136 P CB -0.108 31.415 31.700 -0.296 0.000 0.784 137 F N -0.103 119.835 119.950 -0.021 0.000 2.146 137 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 137 F C 2.455 178.221 175.800 -0.056 0.000 1.096 137 F CA 1.317 59.290 58.000 -0.046 0.000 1.275 137 F CB -1.447 37.511 39.000 -0.072 0.000 1.008 137 F HN -0.118 nan 8.300 nan 0.000 0.480 138 A N -0.165 122.723 122.820 0.113 0.000 1.969 138 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 138 A C 2.057 179.661 177.584 0.034 0.000 1.169 138 A CA 1.353 53.413 52.037 0.037 0.000 0.635 138 A CB -0.672 18.326 19.000 -0.003 0.000 0.810 138 A HN 0.427 nan 8.150 nan 0.000 0.445 139 E N -0.158 120.056 120.200 0.023 0.000 2.204 139 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 139 E C 1.299 177.903 176.600 0.007 0.000 0.990 139 E CA 1.016 57.420 56.400 0.007 0.000 0.821 139 E CB -0.119 29.578 29.700 -0.005 0.000 0.750 139 E HN 0.731 nan 8.360 nan 0.000 0.477 140 Q N -0.556 119.252 119.800 0.014 0.000 2.222 140 Q HA 0.140 4.480 4.340 -0.000 0.000 0.206 140 Q C 0.648 176.671 176.000 0.038 0.000 0.877 140 Q CA 0.282 56.097 55.803 0.020 0.000 0.958 140 Q CB 1.072 29.820 28.738 0.016 0.000 1.075 140 Q HN 0.364 nan 8.270 nan 0.000 0.483 141 G N 0.815 109.641 108.800 0.043 0.000 2.143 141 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.249 141 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.249 141 G C -0.034 174.879 174.900 0.023 0.000 0.981 141 G CA -0.038 45.093 45.100 0.052 0.000 0.665 141 G HN 0.273 nan 8.290 nan 0.000 0.528 142 L N -0.149 121.084 121.223 0.017 0.000 2.334 142 L HA 0.756 5.095 4.340 -0.000 0.000 0.270 142 L C 0.526 177.327 176.870 -0.115 0.000 1.018 142 L CA -1.427 53.390 54.840 -0.038 0.000 0.811 142 L CB 1.968 44.046 42.059 0.031 0.000 1.271 142 L HN -0.087 nan 8.230 nan 0.000 0.443 143 V N 1.284 121.062 119.914 -0.226 0.000 2.427 143 V HA 0.725 4.844 4.120 -0.000 0.000 0.286 143 V C 0.063 175.991 176.094 -0.276 0.000 1.034 143 V CA -0.365 61.746 62.300 -0.315 0.000 0.893 143 V CB 1.426 33.025 31.823 -0.373 0.000 0.982 143 V HN 0.853 nan 8.190 nan 0.000 0.452 144 A N 5.126 127.751 122.820 -0.325 0.000 2.393 144 A HA 0.891 5.211 4.320 -0.000 0.000 0.306 144 A C -1.486 175.978 177.584 -0.200 0.000 1.050 144 A CA -0.526 51.340 52.037 -0.285 0.000 0.724 144 A CB 1.604 20.442 19.000 -0.270 0.000 1.248 144 A HN 0.777 nan 8.150 nan 0.000 0.424 145 L N 1.614 122.772 121.223 -0.107 0.000 2.385 145 L HA 0.845 5.185 4.340 -0.000 0.000 0.273 145 L C -0.308 176.532 176.870 -0.050 0.000 0.990 145 L CA 0.138 54.980 54.840 0.003 0.000 0.821 145 L CB 2.009 44.117 42.059 0.082 0.000 1.279 145 L HN 0.715 nan 8.230 nan 0.000 0.412 146 S N 4.404 120.088 115.700 -0.027 0.000 2.549 146 S HA 0.922 5.392 4.470 -0.000 0.000 0.280 146 S C -1.146 173.450 174.600 -0.007 0.000 1.109 146 S CA -0.556 57.628 58.200 -0.027 0.000 0.905 146 S CB 1.229 64.419 63.200 -0.017 0.000 1.081 146 S HN 0.575 nan 8.310 nan 0.000 0.477 147 M N 2.896 122.487 119.600 -0.015 0.000 2.446 147 M HA 0.632 5.112 4.480 -0.000 0.000 0.294 147 M C -1.459 174.823 176.300 -0.029 0.000 1.158 147 M CA -0.472 54.823 55.300 -0.009 0.000 0.899 147 M CB 2.193 34.794 32.600 0.003 0.000 1.687 147 M HN 0.307 nan 8.290 nan 0.000 0.455 148 V N 2.871 122.758 119.914 -0.044 0.000 2.686 148 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 148 V C -1.107 174.981 176.094 -0.010 0.000 1.065 148 V CA -1.012 61.254 62.300 -0.057 0.000 0.894 148 V CB 2.292 34.001 31.823 -0.191 0.000 1.004 148 V HN 0.973 nan 8.190 nan 0.000 0.424 149 N N 2.878 121.592 118.700 0.023 0.000 2.473 149 N HA 0.475 5.214 4.740 -0.000 0.000 0.291 149 N C 0.053 175.633 175.510 0.117 0.000 1.083 149 N CA -0.245 52.847 53.050 0.070 0.000 0.951 149 N CB 2.306 40.843 38.487 0.083 0.000 1.164 149 N HN 0.636 nan 8.380 nan 0.000 0.480 150 S N 1.166 116.969 115.700 0.172 0.000 4.213 150 S HA 0.468 4.938 4.470 -0.000 0.000 0.198 150 S C 0.685 175.493 174.600 0.348 0.000 0.970 150 S CA -0.499 57.853 58.200 0.253 0.000 1.707 150 S CB -0.034 63.316 63.200 0.250 0.000 0.685 150 S HN 0.750 nan 8.310 nan 0.000 0.736 151 M N 1.456 121.247 119.600 0.318 0.000 2.436 151 M HA 0.516 4.996 4.480 -0.000 0.000 0.331 151 M C -1.032 175.306 176.300 0.062 0.000 1.135 151 M CA -0.266 55.154 55.300 0.200 0.000 0.987 151 M CB 0.401 33.117 32.600 0.194 0.000 1.687 151 M HN 0.395 nan 8.290 nan 0.000 0.445 152 T N 3.214 117.729 114.554 -0.066 0.000 2.822 152 T HA 0.236 4.586 4.350 -0.000 0.000 0.288 152 T C 0.835 175.551 174.700 0.026 0.000 0.991 152 T CA 0.724 62.831 62.100 0.012 0.000 1.176 152 T CB -0.648 68.201 68.868 -0.032 0.000 0.951 152 T HN 0.964 nan 8.240 nan 0.000 0.526 153 C N 1.384 120.737 119.300 0.088 0.000 4.214 153 C HA 0.322 4.782 4.460 -0.000 0.000 0.336 153 C C -0.292 174.771 174.990 0.122 0.000 2.348 153 C CA -0.679 58.403 59.018 0.107 0.000 1.505 153 C CB -0.839 26.997 27.740 0.159 0.000 2.638 153 C HN 0.519 nan 8.230 nan 0.000 0.514 154 V N 2.564 122.558 119.914 0.132 0.000 2.417 154 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 154 V C 0.111 176.225 176.094 0.033 0.000 1.024 154 V CA -0.212 62.170 62.300 0.138 0.000 0.861 154 V CB 1.732 33.703 31.823 0.246 0.000 0.985 154 V HN 0.255 nan 8.190 nan 0.000 0.436 155 V N 7.968 127.885 119.914 0.006 0.000 2.427 155 V HA 0.211 4.331 4.120 -0.000 0.000 0.268 155 V C -2.068 173.968 176.094 -0.097 0.000 1.046 155 V CA -1.534 60.717 62.300 -0.083 0.000 0.970 155 V CB 0.913 32.705 31.823 -0.052 0.000 1.001 155 V HN 0.750 nan 8.190 nan 0.000 0.476 156 P HA 0.017 nan 4.420 nan 0.000 0.267 156 P C -0.161 177.124 177.300 -0.024 0.000 1.200 156 P CA -0.076 62.894 63.100 -0.217 0.000 0.772 156 P CB 0.223 31.610 31.700 -0.523 0.000 0.855 157 H N 2.004 121.087 119.070 0.022 0.000 3.125 157 H HA 0.216 4.772 4.556 -0.000 0.000 0.310 157 H C 1.627 176.951 175.328 -0.007 0.000 0.980 157 H CA 2.168 58.230 56.048 0.024 0.000 1.422 157 H CB -0.593 29.210 29.762 0.069 0.000 1.432 157 H HN 0.731 nan 8.280 nan 0.000 0.577 158 G N 2.308 110.805 108.800 -0.505 0.000 2.176 158 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 158 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 158 G C 0.483 175.272 174.900 -0.186 0.000 0.979 158 G CA 0.311 45.207 45.100 -0.340 0.000 0.641 158 G HN 0.971 nan 8.290 nan 0.000 0.530 159 A N -0.158 122.564 122.820 -0.164 0.000 2.240 159 A HA 0.839 5.159 4.320 -0.000 0.000 0.292 159 A C 1.339 178.846 177.584 -0.128 0.000 1.121 159 A CA 0.602 52.551 52.037 -0.146 0.000 0.851 159 A CB 0.448 19.340 19.000 -0.180 0.000 1.167 159 A HN 1.030 nan 8.150 nan 0.000 0.503 160 R N -1.467 118.963 120.500 -0.118 0.000 2.344 160 R HA 0.260 4.600 4.340 -0.000 0.000 0.209 160 R C -0.382 175.864 176.300 -0.090 0.000 0.886 160 R CA -0.041 56.002 56.100 -0.094 0.000 1.040 160 R CB 0.297 30.548 30.300 -0.081 0.000 1.114 160 R HN 0.536 nan 8.270 nan 0.000 0.547 161 Q N 1.369 121.100 119.800 -0.114 0.000 2.423 161 Q HA 0.473 4.812 4.340 -0.000 0.000 0.278 161 Q C -2.720 173.198 176.000 -0.136 0.000 1.097 161 Q CA -2.539 53.198 55.803 -0.109 0.000 0.809 161 Q CB 2.507 31.177 28.738 -0.113 0.000 1.391 161 Q HN -0.010 nan 8.270 nan 0.000 0.428 162 P HA 0.152 nan 4.420 nan 0.000 0.272 162 P C -0.241 176.970 177.300 -0.149 0.000 1.223 162 P CA -0.123 62.918 63.100 -0.098 0.000 0.784 162 P CB 1.366 33.048 31.700 -0.028 0.000 0.923 163 L N 1.268 122.389 121.223 -0.170 0.000 2.249 163 L HA 0.341 4.681 4.340 -0.000 0.000 0.204 163 L C 0.141 177.097 176.870 0.144 0.000 1.135 163 L CA 0.483 55.227 54.840 -0.161 0.000 1.070 163 L CB -0.128 41.659 42.059 -0.453 0.000 2.194 163 L HN 0.019 nan 8.230 nan 0.000 0.504 164 F N 1.026 121.037 119.950 0.101 0.000 2.440 164 F HA 0.560 5.087 4.527 -0.000 0.000 0.323 164 F C 1.469 177.342 175.800 0.122 0.000 1.192 164 F CA -0.513 57.565 58.000 0.131 0.000 1.252 164 F CB -0.404 38.657 39.000 0.101 0.000 1.214 164 F HN 0.114 nan 8.300 nan 0.000 0.578 165 G N -0.531 108.473 108.800 0.340 0.000 2.537 165 G HA2 0.383 4.343 3.960 -0.000 0.000 0.297 165 G HA3 0.383 4.343 3.960 -0.000 0.000 0.297 165 G C 0.586 175.624 174.900 0.230 0.000 1.310 165 G CA -0.049 45.194 45.100 0.239 0.000 1.027 165 G HN 0.683 nan 8.290 nan 0.000 0.505 166 T N -1.473 113.206 114.554 0.208 0.000 3.051 166 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 166 T C 0.763 175.556 174.700 0.155 0.000 1.127 166 T CA 0.419 62.637 62.100 0.197 0.000 1.107 166 T CB -0.398 68.597 68.868 0.212 0.000 0.898 166 T HN 0.486 nan 8.240 nan 0.000 0.517 167 N N 2.481 121.260 118.700 0.131 0.000 2.717 167 N HA -0.099 4.641 4.740 -0.000 0.000 0.298 167 N C -2.594 172.955 175.510 0.065 0.000 1.128 167 N CA 0.659 53.757 53.050 0.080 0.000 0.778 167 N CB -0.493 38.021 38.487 0.046 0.000 0.972 167 N HN 0.451 nan 8.380 nan 0.000 0.573 168 P HA 0.333 nan 4.420 nan 0.000 0.276 168 P C 0.023 177.354 177.300 0.051 0.000 1.244 168 P CA -0.280 62.843 63.100 0.039 0.000 0.801 168 P CB 1.208 32.904 31.700 -0.007 0.000 1.006 169 I N 0.594 121.233 120.570 0.115 0.000 2.533 169 I HA 0.588 4.758 4.170 -0.000 0.000 0.290 169 I C -0.233 176.022 176.117 0.230 0.000 1.056 169 I CA -0.882 60.518 61.300 0.165 0.000 1.057 169 I CB 2.151 40.298 38.000 0.245 0.000 1.240 169 I HN 0.356 nan 8.210 nan 0.000 0.423 170 A N 5.643 128.505 122.820 0.071 0.000 2.401 170 A HA 0.874 5.194 4.320 -0.000 0.000 0.310 170 A C -1.662 175.755 177.584 -0.277 0.000 1.075 170 A CA -0.427 51.563 52.037 -0.078 0.000 0.746 170 A CB 1.698 20.702 19.000 0.006 0.000 1.277 170 A HN 0.580 nan 8.150 nan 0.000 0.425 171 F N 1.003 120.453 119.950 -0.832 0.000 2.574 171 F HA 0.691 5.218 4.527 -0.000 0.000 0.313 171 F C 0.029 175.609 175.800 -0.366 0.000 1.130 171 F CA -0.208 57.374 58.000 -0.696 0.000 0.936 171 F CB 2.060 40.364 39.000 -1.161 0.000 1.219 171 F HN 0.844 nan 8.300 nan 0.000 0.445 172 G N 3.332 111.583 108.800 -0.914 0.000 2.643 172 G HA2 0.777 4.736 3.960 -0.000 0.000 0.305 172 G HA3 0.777 4.736 3.960 -0.000 0.000 0.305 172 G C -2.117 172.327 174.900 -0.760 0.000 1.387 172 G CA -0.586 44.152 45.100 -0.603 0.000 0.982 172 G HN 1.073 nan 8.290 nan 0.000 0.501 173 A N 3.696 126.256 122.820 -0.433 0.000 2.486 173 A HA 0.956 5.276 4.320 -0.000 0.000 0.300 173 A C -2.914 174.724 177.584 0.091 0.000 1.048 173 A CA -1.487 50.456 52.037 -0.158 0.000 0.696 173 A CB 2.556 21.599 19.000 0.072 0.000 1.278 173 A HN 0.530 nan 8.150 nan 0.000 0.405 174 P HA 0.488 nan 4.420 nan 0.000 0.276 174 P C -1.111 176.293 177.300 0.173 0.000 1.244 174 P CA -0.208 62.988 63.100 0.159 0.000 0.801 174 P CB 0.882 32.673 31.700 0.152 0.000 1.006 175 R N 0.192 120.728 120.500 0.060 0.000 2.604 175 R HA 0.690 5.030 4.340 -0.000 0.000 0.281 175 R C 0.554 176.843 176.300 -0.018 0.000 1.020 175 R CA -0.946 55.151 56.100 -0.006 0.000 0.899 175 R CB 1.009 31.293 30.300 -0.027 0.000 1.205 175 R HN 0.263 nan 8.270 nan 0.000 0.450 176 A N 2.360 125.159 122.820 -0.034 0.000 1.933 176 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 176 A C 1.574 179.132 177.584 -0.043 0.000 1.175 176 A CA 1.603 53.618 52.037 -0.036 0.000 0.628 176 A CB -0.579 18.391 19.000 -0.050 0.000 0.814 176 A HN 0.885 nan 8.150 nan 0.000 0.444 177 G N -1.566 107.205 108.800 -0.047 0.000 3.609 177 G HA2 0.500 4.460 3.960 -0.000 0.000 0.280 177 G HA3 0.500 4.460 3.960 -0.000 0.000 0.280 177 G C 0.329 175.198 174.900 -0.052 0.000 1.155 177 G CA 0.656 45.729 45.100 -0.044 0.000 0.876 177 G HN 1.101 nan 8.290 nan 0.000 0.535 178 G N -0.551 108.208 108.800 -0.068 0.000 2.341 178 G HA2 0.396 4.356 3.960 -0.000 0.000 0.299 178 G HA3 0.396 4.356 3.960 -0.000 0.000 0.299 178 G C -1.129 173.679 174.900 -0.154 0.000 1.274 178 G CA -0.924 44.111 45.100 -0.107 0.000 0.853 178 G HN 0.177 nan 8.290 nan 0.000 0.493 179 E N 0.686 120.714 120.200 -0.286 0.000 2.408 179 E HA 0.325 4.675 4.350 -0.000 0.000 0.259 179 E C -2.167 174.287 176.600 -0.243 0.000 1.110 179 E CA -1.033 55.116 56.400 -0.420 0.000 0.929 179 E CB 0.504 29.560 29.700 -1.074 0.000 0.971 179 E HN 0.132 nan 8.360 nan 0.000 0.438 180 P HA -0.062 nan 4.420 nan 0.000 0.265 180 P C -0.675 176.699 177.300 0.122 0.000 1.187 180 P CA 0.565 63.685 63.100 0.033 0.000 0.766 180 P CB 0.332 32.074 31.700 0.070 0.000 0.820 181 I N 2.954 123.587 120.570 0.105 0.000 2.379 181 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 181 I C -0.065 176.128 176.117 0.127 0.000 1.063 181 I CA 0.071 61.464 61.300 0.155 0.000 1.351 181 I CB 0.371 38.475 38.000 0.174 0.000 1.410 181 I HN -0.003 nan 8.210 nan 0.000 0.505 182 V N 7.522 127.532 119.914 0.159 0.000 2.760 182 V HA 0.461 4.581 4.120 -0.000 0.000 0.309 182 V C -0.612 175.589 176.094 0.179 0.000 1.077 182 V CA -0.690 61.666 62.300 0.094 0.000 0.910 182 V CB 1.852 33.712 31.823 0.060 0.000 1.008 182 V HN 0.528 nan 8.190 nan 0.000 0.424 183 F N 1.592 121.644 119.950 0.169 0.000 2.577 183 F HA 0.966 5.492 4.527 -0.000 0.000 0.318 183 F C -0.958 174.920 175.800 0.131 0.000 1.065 183 F CA -1.571 56.499 58.000 0.117 0.000 0.929 183 F CB 1.960 41.030 39.000 0.118 0.000 1.237 183 F HN 0.473 nan 8.300 nan 0.000 0.468 184 D N 3.783 124.478 120.400 0.491 0.000 2.470 184 D HA 0.494 5.134 4.640 -0.000 0.000 0.233 184 D C -1.956 174.497 176.300 0.255 0.000 1.372 184 D CA -0.204 54.005 54.000 0.349 0.000 0.994 184 D CB 1.410 42.401 40.800 0.318 0.000 1.377 184 D HN 0.833 nan 8.370 nan 0.000 0.586 185 L N 0.832 122.189 121.223 0.222 0.000 2.422 185 L HA 1.035 5.375 4.340 -0.000 0.000 0.264 185 L C -0.369 176.506 176.870 0.009 0.000 0.984 185 L CA -1.273 53.587 54.840 0.032 0.000 0.819 185 L CB 1.564 43.534 42.059 -0.149 0.000 1.330 185 L HN 0.261 nan 8.230 nan 0.000 0.410 186 A N 0.834 123.645 122.820 -0.015 0.000 2.371 186 A HA 0.547 4.867 4.320 -0.000 0.000 0.257 186 A C 1.077 178.676 177.584 0.025 0.000 1.089 186 A CA 0.245 52.303 52.037 0.034 0.000 0.794 186 A CB 0.304 19.348 19.000 0.072 0.000 1.029 186 A HN 1.031 nan 8.150 nan 0.000 0.488 187 T N -0.688 113.945 114.554 0.132 0.000 3.129 187 T HA 0.112 4.461 4.350 -0.000 0.000 0.251 187 T C 0.848 175.778 174.700 0.383 0.000 1.117 187 T CA 0.513 62.797 62.100 0.307 0.000 1.034 187 T CB -0.727 68.296 68.868 0.258 0.000 0.968 187 T HN 0.845 nan 8.240 nan 0.000 0.526 188 S N 0.690 116.537 115.700 0.245 0.000 2.632 188 S HA 0.691 5.160 4.470 -0.000 0.000 0.267 188 S C 1.673 176.409 174.600 0.227 0.000 1.276 188 S CA -0.432 57.910 58.200 0.236 0.000 0.998 188 S CB 1.206 64.527 63.200 0.202 0.000 0.953 188 S HN 0.312 nan 8.310 nan 0.000 0.547 189 A N 1.021 123.968 122.820 0.211 0.000 2.070 189 A HA 0.272 4.591 4.320 -0.000 0.000 0.220 189 A C 0.817 178.469 177.584 0.114 0.000 1.159 189 A CA 0.889 53.036 52.037 0.183 0.000 0.656 189 A CB -0.650 18.440 19.000 0.151 0.000 0.800 189 A HN 0.906 nan 8.150 nan 0.000 0.453 190 I N -2.709 117.928 120.570 0.111 0.000 2.918 190 I HA 0.564 4.733 4.170 -0.000 0.000 0.301 190 I C -0.627 175.561 176.117 0.119 0.000 1.312 190 I CA -1.117 60.235 61.300 0.088 0.000 1.007 190 I CB 1.833 39.874 38.000 0.068 0.000 1.281 190 I HN 0.087 nan 8.210 nan 0.000 0.440 191 A N 4.664 127.557 122.820 0.123 0.000 2.388 191 A HA 0.201 4.521 4.320 -0.000 0.000 0.257 191 A C 0.919 178.622 177.584 0.199 0.000 1.095 191 A CA -0.074 52.074 52.037 0.185 0.000 0.791 191 A CB 0.134 19.265 19.000 0.219 0.000 1.029 191 A HN 0.982 nan 8.150 nan 0.000 0.489 192 H N 2.331 121.503 119.070 0.168 0.000 2.387 192 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 192 H C 2.044 177.463 175.328 0.152 0.000 1.099 192 H CA 2.305 58.452 56.048 0.165 0.000 1.315 192 H CB -0.178 29.708 29.762 0.205 0.000 1.380 192 H HN 0.790 nan 8.280 nan 0.000 0.513 193 G N 0.488 109.450 108.800 0.270 0.000 2.442 193 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 193 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 193 G C 1.405 176.306 174.900 0.003 0.000 1.141 193 G CA 0.869 46.081 45.100 0.187 0.000 0.763 193 G HN 0.450 nan 8.290 nan 0.000 0.554 194 D N 0.044 120.441 120.400 -0.005 0.000 2.277 194 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 194 D C 2.646 178.904 176.300 -0.069 0.000 0.962 194 D CA 0.325 54.286 54.000 -0.065 0.000 0.865 194 D CB 0.231 41.026 40.800 -0.008 0.000 0.939 194 D HN 0.238 nan 8.370 nan 0.000 0.510 195 V N 1.238 121.109 119.914 -0.072 0.000 2.453 195 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 195 V C 2.472 178.507 176.094 -0.099 0.000 1.048 195 V CA 1.367 63.608 62.300 -0.097 0.000 1.049 195 V CB -0.401 31.325 31.823 -0.161 0.000 0.672 195 V HN 0.153 nan 8.190 nan 0.000 0.457 196 Q N -0.399 119.342 119.800 -0.097 0.000 2.084 196 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 196 Q C 2.290 178.292 176.000 0.004 0.000 0.978 196 Q CA 1.672 57.479 55.803 0.006 0.000 0.844 196 Q CB -0.202 28.640 28.738 0.173 0.000 0.898 196 Q HN 0.568 nan 8.270 nan 0.000 0.426 197 I N 0.622 121.130 120.570 -0.104 0.000 2.252 197 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 197 I C 2.422 178.482 176.117 -0.095 0.000 1.102 197 I CA 0.847 62.040 61.300 -0.177 0.000 1.385 197 I CB -0.388 37.402 38.000 -0.350 0.000 1.064 197 I HN 0.147 nan 8.210 nan 0.000 0.414 198 A N 0.812 123.586 122.820 -0.077 0.000 1.933 198 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 198 A C 2.541 180.107 177.584 -0.030 0.000 1.175 198 A CA 1.853 53.861 52.037 -0.049 0.000 0.628 198 A CB -0.745 18.231 19.000 -0.039 0.000 0.814 198 A HN 0.433 nan 8.150 nan 0.000 0.444 199 A N -0.398 122.409 122.820 -0.022 0.000 1.898 199 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 199 A C 2.259 179.844 177.584 0.003 0.000 1.181 199 A CA 1.661 53.695 52.037 -0.004 0.000 0.620 199 A CB -0.488 18.514 19.000 0.004 0.000 0.819 199 A HN 0.547 nan 8.150 nan 0.000 0.442 200 R N 0.046 120.550 120.500 0.007 0.000 2.096 200 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 200 R C 1.499 177.798 176.300 -0.001 0.000 1.127 200 R CA 1.687 57.797 56.100 0.016 0.000 0.968 200 R CB -0.198 30.122 30.300 0.034 0.000 0.861 200 R HN 0.660 nan 8.270 nan 0.000 0.440 201 E N -0.982 119.206 120.200 -0.019 0.000 2.502 201 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 201 E C 0.589 177.180 176.600 -0.016 0.000 1.062 201 E CA 0.417 56.803 56.400 -0.023 0.000 0.867 201 E CB 0.465 30.140 29.700 -0.041 0.000 0.888 201 E HN 0.611 nan 8.360 nan 0.000 0.510 202 G N 2.366 111.160 108.800 -0.010 0.000 2.221 202 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 202 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 202 G C 0.031 174.925 174.900 -0.009 0.000 1.041 202 G CA -0.002 45.094 45.100 -0.006 0.000 0.807 202 G HN 0.002 nan 8.290 nan 0.000 0.502 203 R N -0.699 119.793 120.500 -0.013 0.000 2.486 203 R HA 0.639 4.978 4.340 -0.000 0.000 0.286 203 R C 0.796 177.090 176.300 -0.009 0.000 0.999 203 R CA -0.740 55.353 56.100 -0.013 0.000 0.993 203 R CB 1.047 31.336 30.300 -0.019 0.000 1.084 203 R HN 0.280 nan 8.270 nan 0.000 0.487 204 L N 2.900 124.120 121.223 -0.005 0.000 2.379 204 L HA 0.452 4.792 4.340 -0.000 0.000 0.269 204 L C 0.261 177.131 176.870 -0.000 0.000 1.084 204 L CA -0.659 54.181 54.840 -0.001 0.000 0.802 204 L CB 0.708 42.768 42.059 0.002 0.000 1.175 204 L HN 0.248 nan 8.230 nan 0.000 0.448 205 L N 2.714 123.940 121.223 0.004 0.000 2.344 205 L HA 0.504 4.844 4.340 -0.000 0.000 0.272 205 L C -2.052 174.826 176.870 0.012 0.000 1.035 205 L CA -1.926 52.919 54.840 0.008 0.000 0.807 205 L CB 1.388 43.454 42.059 0.011 0.000 1.237 205 L HN 0.381 nan 8.230 nan 0.000 0.442 206 P HA 0.094 nan 4.420 nan 0.000 0.272 206 P C -0.746 176.568 177.300 0.023 0.000 1.240 206 P CA -0.432 62.679 63.100 0.018 0.000 0.791 206 P CB 0.672 32.384 31.700 0.019 0.000 0.978 207 A N 0.321 123.155 122.820 0.023 0.000 2.466 207 A HA 0.428 4.748 4.320 -0.000 0.000 0.238 207 A C 1.414 179.019 177.584 0.035 0.000 1.074 207 A CA 0.714 52.767 52.037 0.027 0.000 0.774 207 A CB -1.406 17.608 19.000 0.023 0.000 1.015 207 A HN 0.906 nan 8.150 nan 0.000 0.498 208 G N 0.236 109.060 108.800 0.039 0.000 2.176 208 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.253 208 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.253 208 G C 0.681 175.618 174.900 0.063 0.000 0.979 208 G CA 0.653 45.784 45.100 0.051 0.000 0.641 208 G HN 0.519 nan 8.290 nan 0.000 0.530 209 M N -0.066 119.568 119.600 0.056 0.000 2.357 209 M HA 0.333 4.813 4.480 -0.000 0.000 0.266 209 M C 1.433 177.774 176.300 0.069 0.000 1.095 209 M CA 1.860 57.199 55.300 0.066 0.000 1.156 209 M CB -0.703 31.928 32.600 0.052 0.000 1.365 209 M HN 0.936 nan 8.290 nan 0.000 0.447 210 G N -0.380 108.453 108.800 0.054 0.000 2.554 210 G HA2 0.554 4.514 3.960 -0.000 0.000 0.306 210 G HA3 0.554 4.514 3.960 -0.000 0.000 0.306 210 G C -1.619 173.304 174.900 0.039 0.000 1.320 210 G CA -0.225 44.907 45.100 0.053 0.000 0.800 210 G HN 0.179 nan 8.290 nan 0.000 0.481 211 V N -1.876 118.059 119.914 0.035 0.000 3.102 211 V HA 0.858 4.978 4.120 -0.000 0.000 0.312 211 V C -0.495 175.614 176.094 0.025 0.000 1.135 211 V CA -0.538 61.776 62.300 0.023 0.000 1.022 211 V CB 1.712 33.544 31.823 0.014 0.000 1.056 211 V HN 1.046 nan 8.190 nan 0.000 0.436 212 D N 1.090 121.500 120.400 0.018 0.000 2.478 212 D HA 0.258 4.897 4.640 -0.000 0.000 0.269 212 D C 1.196 177.506 176.300 0.016 0.000 1.232 212 D CA -0.291 53.720 54.000 0.019 0.000 1.059 212 D CB 0.421 41.230 40.800 0.015 0.000 1.104 212 D HN 0.750 nan 8.370 nan 0.000 0.566 213 R N -0.981 119.529 120.500 0.017 0.000 2.293 213 R HA -0.070 4.270 4.340 -0.000 0.000 0.219 213 R C -0.058 176.244 176.300 0.003 0.000 1.091 213 R CA 1.098 57.205 56.100 0.013 0.000 1.004 213 R CB -0.453 29.856 30.300 0.016 0.000 0.865 213 R HN 0.316 nan 8.270 nan 0.000 0.469 214 D N -0.040 120.361 120.400 0.002 0.000 2.349 214 D HA 0.111 4.751 4.640 -0.000 0.000 0.214 214 D C 0.919 177.214 176.300 -0.009 0.000 1.063 214 D CA 0.817 54.815 54.000 -0.004 0.000 0.847 214 D CB 0.977 41.775 40.800 -0.003 0.000 0.933 214 D HN 0.511 nan 8.370 nan 0.000 0.513 215 G N 1.197 109.992 108.800 -0.007 0.000 2.159 215 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 215 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 215 G C 0.264 175.158 174.900 -0.009 0.000 0.977 215 G CA -0.097 44.996 45.100 -0.012 0.000 0.652 215 G HN 0.310 nan 8.290 nan 0.000 0.531 216 L N 0.888 122.108 121.223 -0.004 0.000 2.350 216 L HA 0.416 4.755 4.340 -0.000 0.000 0.275 216 L C -1.801 175.072 176.870 0.005 0.000 1.099 216 L CA -2.227 52.612 54.840 -0.001 0.000 0.808 216 L CB 1.029 43.087 42.059 -0.000 0.000 1.149 216 L HN -0.143 nan 8.230 nan 0.000 0.442 217 P HA 0.027 nan 4.420 nan 0.000 0.266 217 P C -0.543 176.765 177.300 0.013 0.000 1.195 217 P CA 0.280 63.387 63.100 0.012 0.000 0.768 217 P CB 0.747 32.454 31.700 0.012 0.000 0.838 218 T N 1.404 115.969 114.554 0.017 0.000 2.868 218 T HA 0.250 4.600 4.350 -0.000 0.000 0.306 218 T C -0.138 174.573 174.700 0.018 0.000 1.224 218 T CA -0.407 61.702 62.100 0.016 0.000 1.012 218 T CB 1.180 70.057 68.868 0.016 0.000 1.221 218 T HN 0.293 nan 8.240 nan 0.000 0.499 219 Q N 0.574 120.382 119.800 0.014 0.000 2.217 219 Q HA 0.215 4.554 4.340 -0.000 0.000 0.217 219 Q C -0.339 175.667 176.000 0.010 0.000 0.844 219 Q CA -0.122 55.689 55.803 0.013 0.000 0.957 219 Q CB 0.788 29.532 28.738 0.011 0.000 1.127 219 Q HN 0.529 nan 8.270 nan 0.000 0.503 220 E N 2.550 122.756 120.200 0.011 0.000 2.105 220 E HA 0.060 4.410 4.350 -0.000 0.000 0.285 220 E C -1.818 174.787 176.600 0.009 0.000 1.055 220 E CA -1.720 54.685 56.400 0.009 0.000 0.843 220 E CB 1.231 30.938 29.700 0.010 0.000 1.067 220 E HN 0.090 nan 8.360 nan 0.000 0.398 221 P HA -0.158 nan 4.420 nan 0.000 0.218 221 P C 1.051 178.352 177.300 0.002 0.000 1.148 221 P CA 0.861 63.958 63.100 -0.004 0.000 0.822 221 P CB 0.439 32.130 31.700 -0.015 0.000 0.784 222 R N 0.239 120.744 120.500 0.009 0.000 2.096 222 R HA -0.008 4.332 4.340 -0.000 0.000 0.235 222 R C 2.453 178.767 176.300 0.024 0.000 1.127 222 R CA 1.564 57.674 56.100 0.018 0.000 0.968 222 R CB -1.843 28.467 30.300 0.018 0.000 0.861 222 R HN 0.194 nan 8.270 nan 0.000 0.440 223 A N 0.914 123.747 122.820 0.021 0.000 1.933 223 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 223 A C 2.310 179.913 177.584 0.033 0.000 1.175 223 A CA 1.080 53.132 52.037 0.025 0.000 0.628 223 A CB -0.427 18.585 19.000 0.020 0.000 0.814 223 A HN 0.198 nan 8.150 nan 0.000 0.444 224 I N -0.478 120.111 120.570 0.032 0.000 2.252 224 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 224 I C 2.234 178.391 176.117 0.066 0.000 1.102 224 I CA 1.038 62.364 61.300 0.045 0.000 1.385 224 I CB -0.293 37.728 38.000 0.035 0.000 1.064 224 I HN 0.270 nan 8.210 nan 0.000 0.414 225 L N 0.042 121.298 121.223 0.054 0.000 2.217 225 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 225 L C 0.292 177.222 176.870 0.100 0.000 1.107 225 L CA 0.804 55.697 54.840 0.090 0.000 0.783 225 L CB -0.401 41.692 42.059 0.057 0.000 0.919 225 L HN 0.197 nan 8.230 nan 0.000 0.442 226 D N 0.783 121.224 120.400 0.069 0.000 2.741 226 D HA 0.276 4.916 4.640 -0.000 0.000 0.233 226 D C 1.176 177.509 176.300 0.055 0.000 1.160 226 D CA 0.621 54.658 54.000 0.062 0.000 1.003 226 D CB 0.510 41.338 40.800 0.046 0.000 1.064 226 D HN 0.304 nan 8.370 nan 0.000 0.503 227 G N 0.414 109.253 108.800 0.066 0.000 2.176 227 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 227 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 227 G C 0.798 175.725 174.900 0.045 0.000 0.979 227 G CA -0.094 45.036 45.100 0.050 0.000 0.641 227 G HN 0.660 nan 8.290 nan 0.000 0.530 228 G N -0.445 108.389 108.800 0.055 0.000 2.531 228 G HA2 0.919 4.879 3.960 -0.000 0.000 0.253 228 G HA3 0.919 4.879 3.960 -0.000 0.000 0.253 228 G C 0.112 175.050 174.900 0.063 0.000 1.439 228 G CA 0.736 45.865 45.100 0.049 0.000 1.056 228 G HN 1.752 nan 8.290 nan 0.000 0.555 229 A N -2.069 120.789 122.820 0.063 0.000 2.599 229 A HA 0.687 5.007 4.320 -0.000 0.000 0.290 229 A C -1.138 176.497 177.584 0.086 0.000 1.101 229 A CA -0.624 51.461 52.037 0.079 0.000 0.674 229 A CB 0.643 19.671 19.000 0.047 0.000 1.277 229 A HN 0.628 nan 8.150 nan 0.000 0.419 230 L N 0.121 121.410 121.223 0.110 0.000 2.332 230 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 230 L C -0.628 176.307 176.870 0.107 0.000 1.016 230 L CA -0.754 54.156 54.840 0.116 0.000 0.809 230 L CB 1.389 43.542 42.059 0.156 0.000 1.280 230 L HN 0.613 nan 8.230 nan 0.000 0.447 231 L N 1.720 123.010 121.223 0.112 0.000 2.322 231 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 231 L C -2.311 174.651 176.870 0.152 0.000 1.012 231 L CA -1.909 53.001 54.840 0.115 0.000 0.815 231 L CB 2.071 44.188 42.059 0.096 0.000 1.295 231 L HN 0.317 nan 8.230 nan 0.000 0.438 232 P HA 0.090 nan 4.420 nan 0.000 0.274 232 P C -0.817 176.568 177.300 0.142 0.000 1.231 232 P CA -0.330 62.874 63.100 0.174 0.000 0.790 232 P CB 0.591 32.381 31.700 0.150 0.000 0.951 233 F N -0.259 119.720 119.950 0.048 0.000 2.410 233 F HA 0.520 5.047 4.527 -0.000 0.000 0.334 233 F C 1.196 176.984 175.800 -0.020 0.000 1.134 233 F CA 0.264 58.273 58.000 0.015 0.000 1.227 233 F CB -0.404 38.597 39.000 0.002 0.000 1.194 233 F HN 0.658 nan 8.300 nan 0.000 0.571 234 G N 2.303 110.962 108.800 -0.235 0.000 2.305 234 G HA2 0.105 4.065 3.960 -0.000 0.000 0.287 234 G HA3 0.105 4.065 3.960 -0.000 0.000 0.287 234 G C 0.931 175.572 174.900 -0.431 0.000 1.036 234 G CA 0.554 45.407 45.100 -0.411 0.000 0.887 234 G HN 2.318 nan 8.290 nan 0.000 0.505 235 G N 0.675 109.336 108.800 -0.233 0.000 2.672 235 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.324 235 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.324 235 G C 1.215 175.860 174.900 -0.425 0.000 1.286 235 G CA 1.869 46.840 45.100 -0.215 0.000 1.004 235 G HN 2.003 nan 8.290 nan 0.000 0.548 236 H N 1.337 119.924 119.070 -0.805 0.000 2.456 236 H HA 0.062 4.618 4.556 -0.000 0.000 0.296 236 H C 2.281 177.432 175.328 -0.294 0.000 1.079 236 H CA 1.725 57.407 56.048 -0.610 0.000 1.322 236 H CB -0.331 29.084 29.762 -0.580 0.000 1.388 236 H HN 0.628 nan 8.280 nan 0.000 0.538 237 K N 0.591 120.505 120.400 -0.809 0.000 2.031 237 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 237 K C 2.657 178.984 176.600 -0.456 0.000 1.049 237 K CA 0.892 56.843 56.287 -0.560 0.000 0.939 237 K CB -0.124 32.015 32.500 -0.602 0.000 0.717 237 K HN 0.383 nan 8.250 nan 0.000 0.438 238 G N 0.568 108.963 108.800 -0.675 0.000 2.422 238 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 238 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 238 G C 1.531 176.310 174.900 -0.201 0.000 1.140 238 G CA 0.843 45.522 45.100 -0.703 0.000 0.775 238 G HN 0.259 nan 8.290 nan 0.000 0.545 239 S N 0.602 116.235 115.700 -0.112 0.000 2.368 239 S HA 0.041 4.510 4.470 -0.000 0.000 0.225 239 S C 2.734 177.377 174.600 0.071 0.000 1.030 239 S CA 1.572 59.839 58.200 0.113 0.000 0.999 239 S CB -0.398 62.928 63.200 0.210 0.000 0.844 239 S HN 0.519 nan 8.310 nan 0.000 0.459 240 A N 1.262 124.078 122.820 -0.006 0.000 1.902 240 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 240 A C 2.167 179.714 177.584 -0.062 0.000 1.181 240 A CA 1.329 53.359 52.037 -0.012 0.000 0.623 240 A CB -0.742 18.248 19.000 -0.017 0.000 0.818 240 A HN 0.567 nan 8.150 nan 0.000 0.443 241 L N -0.851 120.332 121.223 -0.067 0.000 2.093 241 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 241 L C 2.893 179.713 176.870 -0.083 0.000 1.085 241 L CA 1.422 56.240 54.840 -0.036 0.000 0.755 241 L CB -0.383 41.699 42.059 0.038 0.000 0.904 241 L HN 0.482 nan 8.230 nan 0.000 0.435 242 S N -0.203 115.412 115.700 -0.141 0.000 2.383 242 S HA -0.235 4.234 4.470 -0.000 0.000 0.227 242 S C 2.060 176.251 174.600 -0.681 0.000 1.026 242 S CA 1.360 59.376 58.200 -0.308 0.000 0.981 242 S CB -0.155 62.900 63.200 -0.240 0.000 0.818 242 S HN 0.371 nan 8.310 nan 0.000 0.472 243 M N 0.598 119.741 119.600 -0.761 0.000 2.117 243 M HA -0.109 4.370 4.480 -0.000 0.000 0.262 243 M C 2.221 178.361 176.300 -0.266 0.000 1.065 243 M CA 1.940 56.849 55.300 -0.651 0.000 1.114 243 M CB -0.286 32.203 32.600 -0.185 0.000 1.361 243 M HN 0.527 nan 8.290 nan 0.000 0.408 244 M N -0.133 119.372 119.600 -0.158 0.000 2.159 244 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 244 M C 1.654 177.927 176.300 -0.044 0.000 1.063 244 M CA 1.621 56.885 55.300 -0.060 0.000 1.110 244 M CB -0.166 32.415 32.600 -0.031 0.000 1.374 244 M HN 0.227 nan 8.290 nan 0.000 0.411 245 V N 0.979 120.846 119.914 -0.078 0.000 2.343 245 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 245 V C 2.388 178.481 176.094 -0.002 0.000 1.051 245 V CA 1.818 64.097 62.300 -0.035 0.000 1.036 245 V CB -0.872 30.929 31.823 -0.036 0.000 0.654 245 V HN 0.487 nan 8.190 nan 0.000 0.451 246 E N 0.179 120.363 120.200 -0.026 0.000 2.058 246 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 246 E C 2.243 179.015 176.600 0.287 0.000 0.997 246 E CA 1.303 57.791 56.400 0.147 0.000 0.801 246 E CB -0.374 29.380 29.700 0.091 0.000 0.746 246 E HN 0.516 nan 8.360 nan 0.000 0.450 247 L N 0.326 121.665 121.223 0.194 0.000 2.083 247 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 247 L C 2.563 179.501 176.870 0.113 0.000 1.083 247 L CA 0.869 55.837 54.840 0.214 0.000 0.752 247 L CB -0.331 41.803 42.059 0.124 0.000 0.899 247 L HN 0.095 nan 8.230 nan 0.000 0.433 248 L N -1.012 120.248 121.223 0.061 0.000 2.127 248 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 248 L C 2.662 179.534 176.870 0.004 0.000 1.080 248 L CA 0.808 55.664 54.840 0.027 0.000 0.768 248 L CB -0.525 41.542 42.059 0.013 0.000 0.924 248 L HN 0.151 nan 8.230 nan 0.000 0.444 249 A N -0.608 122.214 122.820 0.003 0.000 2.123 249 A HA 0.255 4.575 4.320 -0.000 0.000 0.214 249 A C 2.075 179.621 177.584 -0.063 0.000 1.152 249 A CA 1.356 53.380 52.037 -0.021 0.000 0.728 249 A CB -0.151 18.843 19.000 -0.010 0.000 0.814 249 A HN 0.388 nan 8.150 nan 0.000 0.464 250 A N -1.525 121.243 122.820 -0.086 0.000 1.989 250 A HA 0.466 4.785 4.320 -0.000 0.000 0.201 250 A C 2.229 179.592 177.584 -0.368 0.000 1.720 250 A CA 1.109 52.988 52.037 -0.263 0.000 0.956 250 A CB -1.094 17.696 19.000 -0.350 0.000 1.094 250 A HN 0.614 nan 8.150 nan 0.000 0.561 251 G N 0.381 109.004 108.800 -0.295 0.000 2.469 251 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 251 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 251 G C 1.575 176.418 174.900 -0.094 0.000 1.150 251 G CA 1.373 46.353 45.100 -0.200 0.000 0.763 251 G HN 0.496 nan 8.290 nan 0.000 0.561 252 L N 0.746 121.951 121.223 -0.030 0.000 2.162 252 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 252 L C 3.182 180.062 176.870 0.017 0.000 1.086 252 L CA 2.019 56.869 54.840 0.018 0.000 0.778 252 L CB -0.333 41.761 42.059 0.059 0.000 0.928 252 L HN 0.395 nan 8.230 nan 0.000 0.446 253 T N -3.701 110.837 114.554 -0.026 0.000 2.904 253 T HA 0.102 4.452 4.350 -0.000 0.000 0.267 253 T C 1.497 176.160 174.700 -0.061 0.000 1.059 253 T CA 0.856 62.944 62.100 -0.020 0.000 1.137 253 T CB 0.016 68.856 68.868 -0.047 0.000 0.879 253 T HN 0.576 nan 8.240 nan 0.000 0.467 254 G N 0.396 109.115 108.800 -0.135 0.000 2.184 254 G HA2 0.017 3.977 3.960 -0.000 0.000 0.206 254 G HA3 0.017 3.977 3.960 -0.000 0.000 0.206 254 G C 0.428 175.185 174.900 -0.238 0.000 0.995 254 G CA -0.073 44.929 45.100 -0.163 0.000 0.651 254 G HN 0.978 nan 8.290 nan 0.000 0.511 255 G N -0.209 108.429 108.800 -0.270 0.000 2.616 255 G HA2 0.463 4.422 3.960 -0.000 0.000 0.268 255 G HA3 0.463 4.422 3.960 -0.000 0.000 0.268 255 G C 0.081 174.686 174.900 -0.491 0.000 1.213 255 G CA -0.301 44.583 45.100 -0.362 0.000 0.926 255 G HN 0.280 nan 8.290 nan 0.000 0.523 256 N N -0.566 117.783 118.700 -0.584 0.000 2.492 256 N HA 0.136 4.876 4.740 -0.000 0.000 0.260 256 N C -0.203 175.067 175.510 -0.400 0.000 1.215 256 N CA 0.053 52.788 53.050 -0.525 0.000 0.923 256 N CB 0.609 38.787 38.487 -0.516 0.000 1.092 256 N HN 0.166 nan 8.380 nan 0.000 0.448 257 F N 0.358 120.054 119.950 -0.424 0.000 2.435 257 F HA 0.019 4.546 4.527 -0.000 0.000 0.316 257 F C 2.114 177.605 175.800 -0.514 0.000 1.220 257 F CA -0.249 57.410 58.000 -0.569 0.000 1.241 257 F CB 0.166 38.476 39.000 -1.149 0.000 1.234 257 F HN 0.397 nan 8.300 nan 0.000 0.569 258 S N 0.667 116.299 115.700 -0.113 0.000 2.440 258 S HA -0.197 4.273 4.470 -0.000 0.000 0.238 258 S C 1.220 175.677 174.600 -0.239 0.000 1.010 258 S CA 1.198 59.406 58.200 0.014 0.000 0.972 258 S CB -0.641 62.655 63.200 0.159 0.000 0.774 258 S HN 0.581 nan 8.310 nan 0.000 0.501 259 F N 0.533 120.438 119.950 -0.074 0.000 2.664 259 F HA 0.484 5.011 4.527 -0.000 0.000 0.303 259 F C 0.758 176.454 175.800 -0.173 0.000 1.092 259 F CA -0.687 57.190 58.000 -0.206 0.000 1.305 259 F CB -0.375 38.559 39.000 -0.110 0.000 1.054 259 F HN 0.024 nan 8.300 nan 0.000 0.565 260 E N 1.657 121.692 120.200 -0.275 0.000 2.411 260 E HA 0.219 4.569 4.350 -0.000 0.000 0.204 260 E C -0.881 175.757 176.600 0.062 0.000 1.059 260 E CA -0.277 56.080 56.400 -0.072 0.000 1.112 260 E CB 0.058 29.675 29.700 -0.137 0.000 1.168 260 E HN 0.504 nan 8.360 nan 0.000 0.445 261 F N -0.704 119.242 119.950 -0.007 0.000 2.741 261 F HA 0.510 5.036 4.527 -0.000 0.000 0.311 261 F C -1.885 173.923 175.800 0.014 0.000 1.149 261 F CA -1.520 56.561 58.000 0.135 0.000 0.930 261 F CB 1.154 40.326 39.000 0.286 0.000 1.312 261 F HN -0.132 nan 8.300 nan 0.000 0.450 262 D N -0.523 120.020 120.400 0.239 0.000 2.609 262 D HA 0.313 4.953 4.640 -0.000 0.000 0.239 262 D C -1.198 175.070 176.300 -0.053 0.000 1.229 262 D CA -0.698 53.217 54.000 -0.142 0.000 0.808 262 D CB 1.189 41.939 40.800 -0.083 0.000 1.448 262 D HN 0.570 nan 8.370 nan 0.000 0.433 263 W N 0.965 122.205 121.300 -0.100 0.000 3.316 263 W HA 0.215 4.875 4.660 -0.000 0.000 0.327 263 W C 1.812 178.287 176.519 -0.073 0.000 1.232 263 W CA -0.402 56.755 57.345 -0.314 0.000 1.805 263 W CB -0.505 28.722 29.460 -0.390 0.000 1.090 263 W HN 0.548 nan 8.180 nan 0.000 0.654 264 S N 1.286 117.096 115.700 0.184 0.000 2.407 264 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 264 S C 1.621 176.306 174.600 0.141 0.000 1.036 264 S CA 1.539 59.825 58.200 0.144 0.000 1.013 264 S CB 0.059 63.324 63.200 0.108 0.000 0.820 264 S HN 0.286 nan 8.310 nan 0.000 0.476 265 K N -0.374 120.152 120.400 0.210 0.000 2.374 265 K HA 0.122 4.441 4.320 -0.000 0.000 0.196 265 K C -0.559 175.991 176.600 -0.083 0.000 1.023 265 K CA 0.123 56.464 56.287 0.090 0.000 1.103 265 K CB 0.292 32.849 32.500 0.093 0.000 0.848 265 K HN 0.400 nan 8.250 nan 0.000 0.528 266 H N 0.519 119.632 119.070 0.073 0.000 2.791 266 H HA 0.241 4.797 4.556 -0.000 0.000 0.272 266 H C -2.732 172.572 175.328 -0.041 0.000 1.188 266 H CA -2.333 53.740 56.048 0.042 0.000 1.436 266 H CB 0.676 30.490 29.762 0.087 0.000 1.467 266 H HN -0.105 nan 8.280 nan 0.000 0.500 267 P HA 0.032 nan 4.420 nan 0.000 0.261 267 P C 1.117 178.393 177.300 -0.041 0.000 1.183 267 P CA 1.264 64.363 63.100 -0.002 0.000 0.761 267 P CB 0.678 32.377 31.700 -0.002 0.000 0.785 268 G N 2.206 110.949 108.800 -0.094 0.000 2.179 268 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 268 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 268 G C 0.471 175.187 174.900 -0.306 0.000 0.977 268 G CA -0.017 44.991 45.100 -0.154 0.000 0.641 268 G HN 0.861 nan 8.290 nan 0.000 0.533 269 A N -0.319 122.238 122.820 -0.439 0.000 2.477 269 A HA 0.629 4.949 4.320 -0.000 0.000 0.246 269 A C 1.021 177.745 177.584 -1.434 0.000 1.078 269 A CA 1.322 52.843 52.037 -0.860 0.000 0.770 269 A CB 0.292 18.582 19.000 -1.184 0.000 1.011 269 A HN 0.549 nan 8.150 nan 0.000 0.494 270 Q N 0.197 119.263 119.800 -1.223 0.000 2.143 270 Q HA 0.056 4.396 4.340 -0.000 0.000 0.242 270 Q C 0.015 175.634 176.000 -0.636 0.000 0.790 270 Q CA 0.494 55.577 55.803 -1.200 0.000 0.954 270 Q CB 0.721 29.112 28.738 -0.578 0.000 1.155 270 Q HN 0.941 nan 8.270 nan 0.000 0.474 271 T N 0.038 114.401 114.554 -0.318 0.000 2.856 271 T HA 0.444 4.794 4.350 -0.000 0.000 0.292 271 T C -2.732 172.415 174.700 0.745 0.000 0.980 271 T CA -1.936 60.285 62.100 0.202 0.000 1.091 271 T CB 1.463 70.479 68.868 0.247 0.000 0.936 271 T HN -0.230 nan 8.240 nan 0.000 0.503 272 P HA 0.197 nan 4.420 nan 0.000 0.275 272 P C -1.264 175.846 177.300 -0.318 0.000 1.228 272 P CA -0.413 62.814 63.100 0.212 0.000 0.786 272 P CB 0.361 32.262 31.700 0.335 0.000 0.927 273 W N 5.184 125.725 121.300 -1.265 0.000 2.351 273 W HA 0.394 5.053 4.660 -0.000 0.000 0.320 273 W C -0.312 175.741 176.519 -0.776 0.000 0.947 273 W CA -0.229 56.346 57.345 -1.284 0.000 1.565 273 W CB -0.058 28.627 29.460 -1.291 0.000 1.409 273 W HN 0.472 nan 8.180 nan 0.000 0.399 274 T N 1.228 115.483 114.554 -0.499 0.000 1.832 274 T HA 0.881 5.231 4.350 -0.000 0.000 0.171 274 T C 0.428 174.976 174.700 -0.253 0.000 0.718 274 T CA 0.303 62.178 62.100 -0.375 0.000 0.980 274 T CB 1.008 69.790 68.868 -0.142 0.000 3.173 274 T HN 0.562 nan 8.240 nan 0.000 0.399 275 G N -0.280 108.449 108.800 -0.119 0.000 2.548 275 G HA2 0.565 4.525 3.960 -0.000 0.000 0.301 275 G HA3 0.565 4.525 3.960 -0.000 0.000 0.301 275 G C -2.238 172.658 174.900 -0.008 0.000 1.349 275 G CA -0.539 44.522 45.100 -0.066 0.000 0.792 275 G HN 0.797 nan 8.290 nan 0.000 0.481 276 Q N -0.940 118.862 119.800 0.003 0.000 2.352 276 Q HA 0.614 4.954 4.340 -0.000 0.000 0.270 276 Q C -2.281 173.714 176.000 -0.008 0.000 1.006 276 Q CA -0.766 55.047 55.803 0.016 0.000 0.880 276 Q CB 2.613 31.399 28.738 0.081 0.000 1.392 276 Q HN 0.711 nan 8.270 nan 0.000 0.401 277 L N 3.787 124.996 121.223 -0.025 0.000 2.346 277 L HA 0.692 5.032 4.340 -0.000 0.000 0.276 277 L C -2.060 174.768 176.870 -0.070 0.000 1.006 277 L CA -0.417 54.389 54.840 -0.056 0.000 0.817 277 L CB 1.799 43.825 42.059 -0.055 0.000 1.272 277 L HN 0.735 nan 8.230 nan 0.000 0.421 278 L N 5.794 126.948 121.223 -0.116 0.000 2.410 278 L HA 0.579 4.918 4.340 -0.000 0.000 0.270 278 L C -0.912 175.825 176.870 -0.222 0.000 0.983 278 L CA -0.053 54.695 54.840 -0.154 0.000 0.822 278 L CB 2.015 43.980 42.059 -0.156 0.000 1.285 278 L HN 0.457 nan 8.230 nan 0.000 0.409 279 I N 3.379 123.817 120.570 -0.220 0.000 2.389 279 I HA 0.538 4.708 4.170 -0.000 0.000 0.288 279 I C -0.887 175.058 176.117 -0.286 0.000 0.999 279 I CA -0.829 60.336 61.300 -0.224 0.000 1.129 279 I CB 1.935 39.850 38.000 -0.141 0.000 1.288 279 I HN 0.177 nan 8.210 nan 0.000 0.444 280 V N 7.532 127.251 119.914 -0.326 0.000 2.448 280 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 280 V C -0.155 175.801 176.094 -0.229 0.000 1.025 280 V CA -0.457 61.617 62.300 -0.377 0.000 0.859 280 V CB 2.039 33.526 31.823 -0.560 0.000 0.988 280 V HN 0.480 nan 8.190 nan 0.000 0.431 281 I N 2.988 123.439 120.570 -0.198 0.000 2.608 281 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 281 I C -0.833 175.198 176.117 -0.143 0.000 1.049 281 I CA -0.621 60.589 61.300 -0.149 0.000 1.063 281 I CB 2.300 40.215 38.000 -0.141 0.000 1.248 281 I HN 0.526 nan 8.210 nan 0.000 0.424 282 D N 7.952 128.290 120.400 -0.104 0.000 2.411 282 D HA 0.209 4.849 4.640 -0.000 0.000 0.225 282 D C -1.430 174.806 176.300 -0.106 0.000 1.156 282 D CA -2.389 51.560 54.000 -0.085 0.000 0.874 282 D CB 1.224 41.997 40.800 -0.045 0.000 1.034 282 D HN 0.222 nan 8.370 nan 0.000 0.502 283 P HA -0.096 nan 4.420 nan 0.000 0.221 283 P C 0.041 177.313 177.300 -0.047 0.000 1.145 283 P CA 0.776 63.751 63.100 -0.208 0.000 0.795 283 P CB 0.507 31.860 31.700 -0.578 0.000 0.775 284 D N -0.639 119.752 120.400 -0.015 0.000 2.363 284 D HA 0.045 4.685 4.640 -0.000 0.000 0.214 284 D C 0.548 176.837 176.300 -0.018 0.000 1.093 284 D CA 0.055 54.056 54.000 0.003 0.000 0.837 284 D CB -0.226 40.582 40.800 0.013 0.000 0.948 284 D HN 0.085 nan 8.370 nan 0.000 0.507 285 K N 0.728 121.115 120.400 -0.021 0.000 2.430 285 K HA 0.214 4.534 4.320 -0.000 0.000 0.280 285 K C 1.113 177.703 176.600 -0.016 0.000 1.063 285 K CA 0.542 56.818 56.287 -0.019 0.000 1.071 285 K CB -0.211 32.276 32.500 -0.022 0.000 0.899 285 K HN 0.144 nan 8.250 nan 0.000 0.473 286 G N 2.590 111.380 108.800 -0.017 0.000 2.258 286 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.274 286 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.274 286 G C 0.082 174.970 174.900 -0.019 0.000 1.021 286 G CA 0.375 45.465 45.100 -0.016 0.000 0.798 286 G HN 0.870 nan 8.290 nan 0.000 0.507 287 A N -0.409 122.393 122.820 -0.030 0.000 2.301 287 A HA 0.764 5.083 4.320 -0.000 0.000 0.312 287 A C 1.168 178.714 177.584 -0.063 0.000 1.182 287 A CA 0.500 52.517 52.037 -0.034 0.000 0.826 287 A CB 1.312 20.298 19.000 -0.023 0.000 1.134 287 A HN 1.504 nan 8.150 nan 0.000 0.501 288 G N 1.076 109.849 108.800 -0.045 0.000 3.562 288 G HA2 0.455 4.415 3.960 -0.000 0.000 0.279 288 G HA3 0.455 4.415 3.960 -0.000 0.000 0.279 288 G C 0.133 174.995 174.900 -0.063 0.000 1.314 288 G CA 0.293 45.363 45.100 -0.051 0.000 1.189 288 G HN 0.967 nan 8.290 nan 0.000 0.562 289 Q N -1.411 118.321 119.800 -0.114 0.000 2.832 289 Q HA 0.377 4.717 4.340 -0.000 0.000 0.322 289 Q C -1.611 174.247 176.000 -0.237 0.000 0.842 289 Q CA -1.087 54.656 55.803 -0.100 0.000 0.780 289 Q CB 1.249 29.988 28.738 0.000 0.000 1.411 289 Q HN 0.145 nan 8.270 nan 0.000 0.490 290 H N 0.542 119.641 119.070 0.048 0.000 2.708 290 H HA 0.231 4.787 4.556 -0.000 0.000 0.320 290 H C -0.494 174.883 175.328 0.080 0.000 0.991 290 H CA -0.557 55.532 56.048 0.067 0.000 1.243 290 H CB 1.188 30.971 29.762 0.035 0.000 1.446 290 H HN 0.707 nan 8.280 nan 0.000 0.502 291 F N 3.828 123.830 119.950 0.088 0.000 2.120 291 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 291 F C 2.179 178.021 175.800 0.070 0.000 1.095 291 F CA 1.919 59.958 58.000 0.066 0.000 1.249 291 F CB 0.012 39.042 39.000 0.049 0.000 0.995 291 F HN 0.613 nan 8.300 nan 0.000 0.480 292 A N -0.365 122.530 122.820 0.125 0.000 2.024 292 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 292 A C 2.110 179.632 177.584 -0.102 0.000 1.164 292 A CA 1.905 53.944 52.037 0.004 0.000 0.643 292 A CB -0.741 18.320 19.000 0.102 0.000 0.806 292 A HN 0.659 nan 8.150 nan 0.000 0.451 293 Q N -1.275 118.491 119.800 -0.056 0.000 2.212 293 Q HA -0.037 4.303 4.340 -0.000 0.000 0.199 293 Q C 2.278 178.207 176.000 -0.119 0.000 0.950 293 Q CA 0.589 56.353 55.803 -0.064 0.000 0.863 293 Q CB -0.011 28.725 28.738 -0.003 0.000 0.944 293 Q HN 0.439 nan 8.270 nan 0.000 0.465 294 R N 0.352 120.743 120.500 -0.182 0.000 2.066 294 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 294 R C 2.501 178.631 176.300 -0.284 0.000 1.131 294 R CA 1.751 57.723 56.100 -0.213 0.000 0.955 294 R CB -1.040 29.121 30.300 -0.232 0.000 0.851 294 R HN 0.323 nan 8.270 nan 0.000 0.432 295 S N 0.885 116.291 115.700 -0.489 0.000 2.382 295 S HA -0.160 4.309 4.470 -0.000 0.000 0.228 295 S C 1.954 176.436 174.600 -0.196 0.000 1.027 295 S CA 1.340 59.313 58.200 -0.378 0.000 0.991 295 S CB -0.126 62.783 63.200 -0.484 0.000 0.823 295 S HN 0.214 nan 8.310 nan 0.000 0.469 296 E N 1.845 121.943 120.200 -0.171 0.000 2.106 296 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 296 E C 1.973 178.505 176.600 -0.112 0.000 0.984 296 E CA 1.490 57.820 56.400 -0.117 0.000 0.806 296 E CB -0.451 29.195 29.700 -0.090 0.000 0.750 296 E HN 0.657 nan 8.360 nan 0.000 0.458 297 E N -0.294 119.840 120.200 -0.109 0.000 2.106 297 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 297 E C 1.897 178.441 176.600 -0.093 0.000 0.984 297 E CA 0.902 57.250 56.400 -0.086 0.000 0.806 297 E CB -0.461 29.197 29.700 -0.071 0.000 0.750 297 E HN 0.335 nan 8.360 nan 0.000 0.458 298 L N -0.327 120.835 121.223 -0.103 0.000 2.046 298 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 298 L C 2.177 178.976 176.870 -0.118 0.000 1.077 298 L CA 1.365 56.154 54.840 -0.086 0.000 0.747 298 L CB -0.479 41.540 42.059 -0.068 0.000 0.896 298 L HN 0.107 nan 8.230 nan 0.000 0.432 299 V N -0.080 119.739 119.914 -0.159 0.000 2.343 299 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 299 V C 2.765 178.594 176.094 -0.442 0.000 1.051 299 V CA 2.087 64.214 62.300 -0.288 0.000 1.036 299 V CB -0.766 30.901 31.823 -0.260 0.000 0.654 299 V HN 0.522 nan 8.190 nan 0.000 0.451 300 R N -0.359 119.989 120.500 -0.253 0.000 2.091 300 R HA -0.189 4.150 4.340 -0.000 0.000 0.238 300 R C 2.410 178.656 176.300 -0.090 0.000 1.136 300 R CA 1.561 57.571 56.100 -0.152 0.000 0.959 300 R CB -0.154 30.107 30.300 -0.065 0.000 0.856 300 R HN 0.483 nan 8.270 nan 0.000 0.437 301 Q N 0.372 120.122 119.800 -0.083 0.000 2.119 301 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 301 Q C 2.270 178.254 176.000 -0.026 0.000 0.972 301 Q CA 1.098 56.878 55.803 -0.039 0.000 0.847 301 Q CB -0.093 28.624 28.738 -0.036 0.000 0.903 301 Q HN 0.424 nan 8.270 nan 0.000 0.433 302 L N -0.483 120.700 121.223 -0.067 0.000 2.046 302 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 302 L C 2.282 179.195 176.870 0.072 0.000 1.077 302 L CA 1.279 56.106 54.840 -0.021 0.000 0.747 302 L CB -0.461 41.567 42.059 -0.051 0.000 0.896 302 L HN 0.366 nan 8.230 nan 0.000 0.432 303 H N -1.228 117.844 119.070 0.004 0.000 2.387 303 H HA -0.117 4.438 4.556 -0.000 0.000 0.299 303 H C 2.256 177.585 175.328 0.001 0.000 1.090 303 H CA 0.543 56.592 56.048 0.002 0.000 1.332 303 H CB -0.112 29.650 29.762 -0.000 0.000 1.386 303 H HN 0.416 nan 8.280 nan 0.000 0.516 304 G N 0.660 109.533 108.800 0.121 0.000 2.432 304 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 304 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 304 G C 1.614 176.540 174.900 0.045 0.000 1.135 304 G CA 1.303 46.441 45.100 0.064 0.000 0.767 304 G HN 0.410 nan 8.290 nan 0.000 0.550 305 V N -2.778 117.162 119.914 0.043 0.000 3.647 305 V HA 0.602 4.722 4.120 -0.000 0.000 0.279 305 V C 1.570 177.684 176.094 0.033 0.000 1.314 305 V CA 0.518 62.836 62.300 0.030 0.000 1.125 305 V CB -0.416 31.420 31.823 0.021 0.000 0.907 305 V HN 1.029 nan 8.190 nan 0.000 0.434 306 G N 0.099 108.927 108.800 0.047 0.000 2.163 306 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.213 306 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.213 306 G C 0.140 175.067 174.900 0.045 0.000 0.991 306 G CA 0.233 45.355 45.100 0.037 0.000 0.653 306 G HN 0.727 nan 8.290 nan 0.000 0.518 307 Q N 0.693 120.537 119.800 0.072 0.000 2.389 307 Q HA 0.431 4.771 4.340 -0.000 0.000 0.244 307 Q C 1.273 177.340 176.000 0.113 0.000 1.056 307 Q CA -0.107 55.743 55.803 0.078 0.000 0.908 307 Q CB 0.258 29.043 28.738 0.078 0.000 1.273 307 Q HN 0.631 nan 8.270 nan 0.000 0.471 308 E N 2.907 123.136 120.200 0.049 0.000 2.112 308 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 308 E C 0.362 176.980 176.600 0.030 0.000 0.979 308 E CA 0.530 56.931 56.400 0.002 0.000 0.814 308 E CB 0.323 30.008 29.700 -0.025 0.000 0.762 308 E HN 0.365 nan 8.360 nan 0.000 0.460 309 R N 1.323 121.850 120.500 0.045 0.000 2.246 309 R HA 0.270 4.610 4.340 -0.000 0.000 0.332 309 R C -1.242 175.098 176.300 0.067 0.000 0.974 309 R CA -0.428 55.701 56.100 0.048 0.000 0.837 309 R CB 0.417 30.729 30.300 0.020 0.000 1.145 309 R HN -0.097 nan 8.270 nan 0.000 0.467 310 L N 5.825 127.105 121.223 0.095 0.000 2.375 310 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 310 L C -2.049 174.867 176.870 0.077 0.000 1.058 310 L CA -2.323 52.574 54.840 0.094 0.000 0.803 310 L CB 1.242 43.373 42.059 0.119 0.000 1.212 310 L HN 0.590 nan 8.230 nan 0.000 0.451 311 P HA 0.183 nan 4.420 nan 0.000 0.262 311 P C 0.611 177.939 177.300 0.047 0.000 1.182 311 P CA 1.087 64.233 63.100 0.076 0.000 0.761 311 P CB 0.571 32.373 31.700 0.170 0.000 0.795 312 G N 3.293 112.041 108.800 -0.086 0.000 2.308 312 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.221 312 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.221 312 G C 1.138 175.859 174.900 -0.298 0.000 1.032 312 G CA 0.348 45.266 45.100 -0.305 0.000 0.623 312 G HN 0.428 nan 8.290 nan 0.000 0.506 313 D N 0.481 120.883 120.400 0.003 0.000 2.133 313 D HA -0.109 4.531 4.640 -0.000 0.000 0.192 313 D C 2.251 178.539 176.300 -0.021 0.000 1.001 313 D CA 1.524 55.577 54.000 0.087 0.000 0.844 313 D CB -0.299 40.552 40.800 0.086 0.000 0.944 313 D HN 0.564 nan 8.370 nan 0.000 0.447 314 R N 0.701 121.151 120.500 -0.083 0.000 2.096 314 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 314 R C 2.236 178.439 176.300 -0.163 0.000 1.139 314 R CA 1.340 57.382 56.100 -0.096 0.000 0.952 314 R CB 0.010 30.255 30.300 -0.092 0.000 0.854 314 R HN 0.158 nan 8.270 nan 0.000 0.436 315 R N -1.010 119.297 120.500 -0.321 0.000 2.092 315 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 315 R C 2.202 178.288 176.300 -0.358 0.000 1.119 315 R CA 1.500 57.334 56.100 -0.443 0.000 0.970 315 R CB -0.329 29.497 30.300 -0.791 0.000 0.864 315 R HN 0.304 nan 8.270 nan 0.000 0.440 316 Y N 0.942 121.129 120.300 -0.189 0.000 2.293 316 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 316 Y C 2.135 177.973 175.900 -0.102 0.000 1.137 316 Y CA 0.766 58.779 58.100 -0.146 0.000 1.202 316 Y CB -0.432 37.960 38.460 -0.112 0.000 0.990 316 Y HN -0.002 nan 8.280 nan 0.000 0.537 317 L N -0.663 120.594 121.223 0.056 0.000 2.056 317 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 317 L C 2.439 179.311 176.870 0.005 0.000 1.078 317 L CA 1.529 56.385 54.840 0.027 0.000 0.749 317 L CB -0.365 41.703 42.059 0.015 0.000 0.901 317 L HN 0.081 nan 8.230 nan 0.000 0.433 318 E N 0.501 120.685 120.200 -0.028 0.000 2.106 318 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 318 E C 2.214 178.797 176.600 -0.030 0.000 0.984 318 E CA 1.093 57.477 56.400 -0.026 0.000 0.806 318 E CB -0.035 29.630 29.700 -0.059 0.000 0.750 318 E HN 0.163 nan 8.360 nan 0.000 0.458 319 R N -0.227 120.240 120.500 -0.054 0.000 2.073 319 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 319 R C 2.160 178.432 176.300 -0.048 0.000 1.134 319 R CA 1.516 57.577 56.100 -0.065 0.000 0.952 319 R CB -0.418 29.851 30.300 -0.052 0.000 0.850 319 R HN 0.225 nan 8.270 nan 0.000 0.433 320 A N 1.315 124.122 122.820 -0.021 0.000 1.902 320 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 320 A C 2.127 179.688 177.584 -0.039 0.000 1.181 320 A CA 1.215 53.233 52.037 -0.031 0.000 0.623 320 A CB -0.422 18.570 19.000 -0.014 0.000 0.818 320 A HN 0.258 nan 8.150 nan 0.000 0.443 321 R N 0.072 120.575 120.500 0.005 0.000 2.073 321 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 321 R C 2.421 178.746 176.300 0.042 0.000 1.134 321 R CA 1.587 57.727 56.100 0.066 0.000 0.952 321 R CB -1.238 29.129 30.300 0.112 0.000 0.850 321 R HN 0.533 nan 8.270 nan 0.000 0.433 322 S N 0.883 116.596 115.700 0.022 0.000 2.382 322 S HA -0.068 4.401 4.470 -0.000 0.000 0.228 322 S C 1.931 176.533 174.600 0.003 0.000 1.027 322 S CA 1.144 59.361 58.200 0.028 0.000 0.991 322 S CB -0.050 63.154 63.200 0.008 0.000 0.823 322 S HN 0.175 nan 8.310 nan 0.000 0.469 323 M N 0.731 120.303 119.600 -0.045 0.000 2.319 323 M HA 0.156 4.636 4.480 -0.000 0.000 0.265 323 M C 2.217 178.468 176.300 -0.083 0.000 1.068 323 M CA 0.793 56.065 55.300 -0.046 0.000 1.118 323 M CB -1.460 31.102 32.600 -0.063 0.000 1.395 323 M HN 0.365 nan 8.290 nan 0.000 0.435 324 A N -1.136 121.575 122.820 -0.182 0.000 1.956 324 A HA -0.030 4.290 4.320 -0.000 0.000 0.212 324 A C 1.617 178.933 177.584 -0.446 0.000 1.188 324 A CA 0.794 52.610 52.037 -0.369 0.000 0.675 324 A CB -0.336 18.316 19.000 -0.580 0.000 0.845 324 A HN 0.502 nan 8.150 nan 0.000 0.455 325 H N -1.082 118.002 119.070 0.022 0.000 2.893 325 H HA 0.375 4.931 4.556 -0.000 0.000 0.270 325 H C 1.015 176.363 175.328 0.034 0.000 1.095 325 H CA 0.426 56.489 56.048 0.025 0.000 1.186 325 H CB 0.284 30.059 29.762 0.021 0.000 1.562 325 H HN 0.649 nan 8.280 nan 0.000 0.536 326 G N 1.421 110.287 108.800 0.109 0.000 2.707 326 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 326 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 326 G C -0.581 174.385 174.900 0.109 0.000 1.315 326 G CA -0.638 44.524 45.100 0.103 0.000 0.832 326 G HN 0.178 nan 8.290 nan 0.000 0.573 327 I N 0.527 121.163 120.570 0.110 0.000 2.352 327 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 327 I C 1.195 177.372 176.117 0.098 0.000 1.036 327 I CA -0.600 60.767 61.300 0.111 0.000 1.336 327 I CB 1.370 39.450 38.000 0.133 0.000 1.407 327 I HN 0.500 nan 8.210 nan 0.000 0.497 328 V N 8.967 128.938 119.914 0.095 0.000 2.521 328 V HA 0.323 4.443 4.120 -0.000 0.000 0.286 328 V C -0.211 175.932 176.094 0.082 0.000 1.034 328 V CA 0.188 62.535 62.300 0.079 0.000 1.045 328 V CB 0.889 32.754 31.823 0.070 0.000 0.974 328 V HN 0.618 nan 8.190 nan 0.000 0.480 329 I N 6.335 126.944 120.570 0.066 0.000 2.656 329 I HA 0.719 4.889 4.170 -0.000 0.000 0.292 329 I C 0.269 176.412 176.117 0.044 0.000 1.144 329 I CA -0.775 60.563 61.300 0.063 0.000 1.038 329 I CB 1.842 39.882 38.000 0.067 0.000 1.244 329 I HN 0.786 nan 8.210 nan 0.000 0.420 330 A N 5.707 128.549 122.820 0.037 0.000 2.546 330 A HA 0.038 4.358 4.320 -0.000 0.000 0.243 330 A C 1.069 178.668 177.584 0.026 0.000 1.063 330 A CA 0.394 52.446 52.037 0.025 0.000 0.757 330 A CB 0.543 19.556 19.000 0.021 0.000 0.991 330 A HN 0.965 nan 8.150 nan 0.000 0.503 331 Q N 2.581 122.393 119.800 0.020 0.000 2.152 331 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 331 Q C 2.046 178.057 176.000 0.017 0.000 0.985 331 Q CA 2.168 57.982 55.803 0.018 0.000 0.863 331 Q CB -0.247 28.500 28.738 0.015 0.000 0.904 331 Q HN 0.958 nan 8.270 nan 0.000 0.422 332 A N 0.951 123.781 122.820 0.016 0.000 1.902 332 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 332 A C 1.715 179.309 177.584 0.018 0.000 1.181 332 A CA 1.828 53.874 52.037 0.016 0.000 0.623 332 A CB -0.612 18.397 19.000 0.015 0.000 0.818 332 A HN 0.480 nan 8.150 nan 0.000 0.443 333 D N -0.504 119.910 120.400 0.024 0.000 2.144 333 D HA -0.114 4.525 4.640 -0.000 0.000 0.200 333 D C 1.864 178.177 176.300 0.022 0.000 0.978 333 D CA 1.256 55.273 54.000 0.028 0.000 0.833 333 D CB -0.358 40.469 40.800 0.044 0.000 0.961 333 D HN 0.355 nan 8.370 nan 0.000 0.470 334 L N 1.638 122.875 121.223 0.023 0.000 2.017 334 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 334 L C 1.919 178.795 176.870 0.010 0.000 1.073 334 L CA 1.762 56.613 54.840 0.018 0.000 0.745 334 L CB -0.520 41.552 42.059 0.022 0.000 0.894 334 L HN -0.042 nan 8.230 nan 0.000 0.432 335 E N -0.670 119.536 120.200 0.010 0.000 2.077 335 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 335 E C 2.252 178.854 176.600 0.003 0.000 0.989 335 E CA 1.252 57.656 56.400 0.006 0.000 0.800 335 E CB -0.209 29.496 29.700 0.007 0.000 0.746 335 E HN 0.517 nan 8.360 nan 0.000 0.452 336 R N 0.599 121.101 120.500 0.003 0.000 2.081 336 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 336 R C 2.533 178.826 176.300 -0.013 0.000 1.131 336 R CA 1.051 57.150 56.100 -0.002 0.000 0.960 336 R CB -0.412 29.888 30.300 -0.001 0.000 0.856 336 R HN 0.195 nan 8.270 nan 0.000 0.436 337 L N 0.759 121.973 121.223 -0.016 0.000 2.083 337 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 337 L C 2.535 179.389 176.870 -0.026 0.000 1.083 337 L CA 1.431 56.251 54.840 -0.033 0.000 0.752 337 L CB -0.451 41.591 42.059 -0.028 0.000 0.899 337 L HN 0.271 nan 8.230 nan 0.000 0.433 338 Q N -0.433 119.359 119.800 -0.012 0.000 2.124 338 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 338 Q C 2.127 178.125 176.000 -0.004 0.000 0.977 338 Q CA 1.083 56.881 55.803 -0.008 0.000 0.850 338 Q CB -0.025 28.712 28.738 -0.003 0.000 0.901 338 Q HN 0.448 nan 8.270 nan 0.000 0.429 339 E N 0.827 121.026 120.200 -0.001 0.000 2.106 339 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 339 E C 2.104 178.713 176.600 0.015 0.000 0.984 339 E CA 0.740 57.143 56.400 0.005 0.000 0.806 339 E CB -0.115 29.589 29.700 0.005 0.000 0.750 339 E HN 0.378 nan 8.360 nan 0.000 0.458 340 L N 0.812 122.044 121.223 0.015 0.000 2.131 340 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 340 L C 1.523 178.438 176.870 0.075 0.000 1.092 340 L CA 0.493 55.366 54.840 0.054 0.000 0.759 340 L CB -0.384 41.662 42.059 -0.022 0.000 0.903 340 L HN -0.041 nan 8.230 nan 0.000 0.435 341 A N 0.000 122.829 122.820 0.016 0.000 2.254 341 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 341 A CA 0.000 52.040 52.037 0.006 0.000 0.836 341 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 341 A HN 0.000 nan 8.150 nan 0.000 0.486