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 2h39_1_A DATA FIRST_RESID 22 DATA SEQUENCE SPELRKDPVT NRWVIFSPAR AKRPTDFXXX XXXXXXXXXX SCPFCIGREQ DATA SEQUENCE ECAPELFRVP DHDPNWKLRV IENLYPALSR NLETQSXXXX XXXXRTIVGF DATA SEQUENCE GFHDVVIESP VHSIQLSDID PVGIGDILIA YKKRINQIAQ HDSINYIQVF DATA SEQUENCE KNQGASAGAS MSHSGSQMMA LPVVPPTVSS RLDGTKDYFE ETGKCCLCEA DATA SEQUENCE KSKHFVIDES SHFVSVAPFA ATYPFEIWII PKDHSSHFHH LDDVKAVDLG DATA SEQUENCE GLLKLMLQKI AKQLNDPPYN YMIHTSPLKV TESQLPYTHW FLQIVPQLSG DATA SEQUENCE VGGFEIGTGC YINPVFPEDV AKVMREVSL 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 0.000 174.714 174.600 0.190 0.000 1.055 22 S CA 0.000 58.266 58.200 0.110 0.000 1.107 22 S CB 0.000 63.231 63.200 0.051 0.000 0.593 23 P HA 0.641 nan 4.420 nan 0.000 0.276 23 P C -0.952 176.454 177.300 0.176 0.000 1.244 23 P CA -0.221 62.969 63.100 0.150 0.000 0.801 23 P CB 0.762 32.493 31.700 0.052 0.000 1.006 24 E N 0.307 120.636 120.200 0.215 0.000 2.375 24 E HA 0.462 4.350 4.350 -0.770 0.000 0.280 24 E C -1.735 175.002 176.600 0.229 0.000 0.972 24 E CA -0.688 55.851 56.400 0.232 0.000 0.782 24 E CB 1.143 31.061 29.700 0.363 0.000 1.229 24 E HN 0.199 nan 8.360 nan 0.000 0.439 25 L N 3.177 124.505 121.223 0.174 0.000 2.317 25 L HA 0.628 4.507 4.340 -0.770 0.000 0.281 25 L C -0.095 177.085 176.870 0.516 0.000 1.024 25 L CA -0.341 54.641 54.840 0.236 0.000 0.810 25 L CB 1.529 43.562 42.059 -0.043 0.000 1.240 25 L HN 0.418 nan 8.230 nan 0.000 0.427 26 R N 2.258 123.147 120.500 0.648 0.000 2.744 26 R HA 0.649 4.527 4.340 -0.770 0.000 0.279 26 R C -1.104 175.459 176.300 0.439 0.000 0.977 26 R CA -1.061 55.400 56.100 0.602 0.000 0.906 26 R CB 2.890 33.375 30.300 0.308 0.000 1.197 26 R HN 0.445 nan 8.270 nan 0.000 0.463 27 K N 0.957 121.449 120.400 0.153 0.000 2.395 27 K HA 0.382 4.240 4.320 -0.770 0.000 0.247 27 K C -1.789 174.801 176.600 -0.016 0.000 0.973 27 K CA -0.617 55.524 56.287 -0.244 0.000 0.828 27 K CB 2.226 34.070 32.500 -1.092 0.000 1.272 27 K HN 0.585 nan 8.250 nan 0.000 0.439 28 D N 1.740 122.113 120.400 -0.045 0.000 2.859 28 D HA 0.322 4.500 4.640 -0.770 0.000 0.223 28 D C -2.163 174.116 176.300 -0.034 0.000 1.218 28 D CA -1.970 52.041 54.000 0.019 0.000 0.850 28 D CB 2.162 43.066 40.800 0.172 0.000 1.656 28 D HN 0.133 nan 8.370 nan 0.000 0.484 29 P HA -0.145 nan 4.420 nan 0.000 0.218 29 P C 1.323 178.619 177.300 -0.006 0.000 1.148 29 P CA 0.566 63.632 63.100 -0.056 0.000 0.822 29 P CB 0.263 31.885 31.700 -0.129 0.000 0.784 30 V N -0.046 119.877 119.914 0.015 0.000 2.307 30 V HA -0.221 3.437 4.120 -0.770 0.000 0.245 30 V C 2.558 178.676 176.094 0.039 0.000 1.045 30 V CA 2.676 64.983 62.300 0.012 0.000 1.024 30 V CB -1.951 29.805 31.823 -0.112 0.000 0.651 30 V HN 0.302 nan 8.190 nan 0.000 0.449 31 T N -3.082 111.521 114.554 0.083 0.000 3.014 31 T HA -0.058 3.830 4.350 -0.770 0.000 0.263 31 T C 1.249 175.963 174.700 0.023 0.000 1.078 31 T CA 0.778 62.919 62.100 0.067 0.000 1.135 31 T CB -0.423 68.501 68.868 0.093 0.000 0.895 31 T HN 0.385 nan 8.240 nan 0.000 0.480 32 N N 2.002 120.698 118.700 -0.007 0.000 2.721 32 N HA -0.192 4.086 4.740 -0.770 0.000 0.249 32 N C -0.212 175.250 175.510 -0.080 0.000 1.072 32 N CA 1.109 54.130 53.050 -0.049 0.000 0.710 32 N CB -1.107 37.370 38.487 -0.016 0.000 0.993 32 N HN 0.989 nan 8.380 nan 0.000 0.547 33 R N -1.547 118.891 120.500 -0.104 0.000 2.680 33 R HA 0.430 4.308 4.340 -0.770 0.000 0.269 33 R C -0.972 175.261 176.300 -0.111 0.000 1.026 33 R CA -0.933 55.115 56.100 -0.085 0.000 0.889 33 R CB 0.388 30.709 30.300 0.036 0.000 1.241 33 R HN 0.046 nan 8.270 nan 0.000 0.463 34 W N 1.775 123.119 121.300 0.074 0.000 2.190 34 W HA 0.413 4.613 4.660 -0.767 0.000 0.330 34 W C 0.244 176.790 176.519 0.044 0.000 1.299 34 W CA -0.162 57.228 57.345 0.074 0.000 1.215 34 W CB 1.111 30.615 29.460 0.074 0.000 1.147 34 W HN 0.289 nan 8.180 nan 0.000 0.563 35 V N 5.151 125.225 119.914 0.267 0.000 2.769 35 V HA 0.553 4.211 4.120 -0.770 0.000 0.312 35 V C -0.621 175.468 176.094 -0.009 0.000 1.061 35 V CA -1.292 61.038 62.300 0.048 0.000 0.931 35 V CB 1.733 33.446 31.823 -0.185 0.000 1.010 35 V HN 0.383 nan 8.190 nan 0.000 0.433 36 I N 5.915 126.424 120.570 -0.100 0.000 2.304 36 I HA 0.354 4.062 4.170 -0.770 0.000 0.291 36 I C -0.936 174.982 176.117 -0.332 0.000 1.018 36 I CA -0.111 61.125 61.300 -0.107 0.000 1.260 36 I CB 0.995 38.955 38.000 -0.067 0.000 1.390 36 I HN 0.449 nan 8.210 nan 0.000 0.475 37 F N 4.614 124.467 119.950 -0.162 0.000 2.420 37 F HA 0.306 4.371 4.527 -0.771 0.000 0.352 37 F C 0.825 176.432 175.800 -0.321 0.000 1.108 37 F CA -0.018 57.738 58.000 -0.406 0.000 1.162 37 F CB 1.311 39.781 39.000 -0.885 0.000 1.118 37 F HN 0.317 nan 8.300 nan 0.000 0.510 38 S N 5.544 121.168 115.700 -0.127 0.000 2.381 38 S HA 0.354 4.362 4.470 -0.770 0.000 0.193 38 S C -2.128 172.446 174.600 -0.044 0.000 1.287 38 S CA -1.182 56.981 58.200 -0.061 0.000 1.199 38 S CB 0.660 63.824 63.200 -0.060 0.000 1.214 38 S HN 0.235 nan 8.310 nan 0.000 0.444 39 P HA -0.024 nan 4.420 nan 0.000 0.219 39 P C 1.473 178.793 177.300 0.033 0.000 1.146 39 P CA 1.177 64.294 63.100 0.028 0.000 0.808 39 P CB 0.118 31.879 31.700 0.102 0.000 0.779 40 A N -0.058 122.779 122.820 0.029 0.000 2.076 40 A HA -0.214 3.644 4.320 -0.770 0.000 0.220 40 A C 2.201 179.792 177.584 0.011 0.000 1.160 40 A CA 1.217 53.267 52.037 0.020 0.000 0.653 40 A CB -0.869 18.139 19.000 0.014 0.000 0.801 40 A HN 0.060 nan 8.150 nan 0.000 0.455 41 R N -0.592 119.909 120.500 0.002 0.000 2.120 41 R HA -0.073 3.806 4.340 -0.770 0.000 0.234 41 R C 2.209 178.519 176.300 0.017 0.000 1.123 41 R CA 1.142 57.240 56.100 -0.002 0.000 0.975 41 R CB -0.579 29.711 30.300 -0.018 0.000 0.866 41 R HN 0.520 nan 8.270 nan 0.000 0.446 42 A N 1.330 124.166 122.820 0.027 0.000 2.216 42 A HA -0.092 3.767 4.320 -0.770 0.000 0.214 42 A C 1.584 179.190 177.584 0.036 0.000 1.160 42 A CA 1.028 53.089 52.037 0.040 0.000 0.725 42 A CB -0.037 18.995 19.000 0.054 0.000 0.784 42 A HN 0.081 nan 8.150 nan 0.000 0.472 43 K N 0.390 120.807 120.400 0.028 0.000 2.356 43 K HA 0.013 3.871 4.320 -0.770 0.000 0.195 43 K C 0.826 177.439 176.600 0.021 0.000 1.037 43 K CA 0.076 56.378 56.287 0.024 0.000 1.014 43 K CB -0.187 32.325 32.500 0.020 0.000 0.815 43 K HN 0.782 nan 8.250 nan 0.000 0.507 44 R N 3.196 123.708 120.500 0.021 0.000 2.698 44 R HA 0.099 3.978 4.340 -0.770 0.000 0.266 44 R C -2.157 174.158 176.300 0.025 0.000 1.026 44 R CA -0.872 55.240 56.100 0.019 0.000 1.102 44 R CB -0.794 29.518 30.300 0.019 0.000 0.978 44 R HN -0.146 nan 8.270 nan 0.000 0.436 45 P HA 0.136 nan 4.420 nan 0.000 0.278 45 P C -0.912 176.408 177.300 0.034 0.000 1.258 45 P CA -0.430 62.682 63.100 0.020 0.000 0.811 45 P CB 1.405 33.108 31.700 0.005 0.000 1.063 46 T N -0.584 113.992 114.554 0.036 0.000 2.876 46 T HA 0.243 4.131 4.350 -0.770 0.000 0.289 46 T C 0.278 174.964 174.700 -0.024 0.000 1.014 46 T CA -0.526 61.610 62.100 0.060 0.000 0.986 46 T CB 0.602 69.550 68.868 0.133 0.000 1.021 46 T HN 0.131 nan 8.240 nan 0.000 0.458 47 D N 2.659 122.968 120.400 -0.151 0.000 2.363 47 D HA 0.191 4.369 4.640 -0.770 0.000 0.220 47 D C 0.112 176.101 176.300 -0.519 0.000 0.994 47 D CA 0.801 54.554 54.000 -0.411 0.000 0.890 47 D CB 0.043 40.433 40.800 -0.684 0.000 0.906 47 D HN 0.462 nan 8.370 nan 0.000 0.530 63 C N 1.506 120.717 119.300 -0.147 0.000 3.320 63 C HA 0.750 4.748 4.460 -0.770 0.000 0.335 63 C C -2.325 172.622 174.990 -0.071 0.000 1.430 63 C CA -1.225 57.727 59.018 -0.111 0.000 1.271 63 C CB 0.345 28.069 27.740 -0.027 0.000 1.609 63 C HN 0.610 nan 8.230 nan 0.000 0.457 64 P HA 0.007 nan 4.420 nan 0.000 0.226 64 P C 0.869 178.191 177.300 0.037 0.000 1.146 64 P CA 1.313 64.351 63.100 -0.103 0.000 0.773 64 P CB -0.151 31.437 31.700 -0.185 0.000 0.772 65 F N -2.100 117.766 119.950 -0.141 0.000 2.754 65 F HA 0.091 4.161 4.527 -0.763 0.000 0.297 65 F C 1.407 177.096 175.800 -0.186 0.000 1.122 65 F CA -1.333 56.502 58.000 -0.275 0.000 1.400 65 F CB -1.291 37.380 39.000 -0.549 0.000 1.117 65 F HN -0.164 nan 8.300 nan 0.000 0.587 66 C N 1.365 120.731 119.300 0.112 0.000 2.689 66 C HA 0.200 4.198 4.460 -0.770 0.000 0.409 66 C C 1.234 176.401 174.990 0.295 0.000 1.293 66 C CA -1.246 57.918 59.018 0.243 0.000 2.136 66 C CB -0.164 27.702 27.740 0.209 0.000 2.719 66 C HN 0.261 nan 8.230 nan 0.000 0.644 67 I N 2.397 123.115 120.570 0.246 0.000 2.683 67 I HA 0.372 4.081 4.170 -0.770 0.000 0.286 67 I C 1.282 177.508 176.117 0.182 0.000 1.175 67 I CA 1.989 63.432 61.300 0.238 0.000 1.429 67 I CB 0.219 38.048 38.000 -0.284 0.000 1.371 67 I HN 1.006 nan 8.210 nan 0.000 0.569 68 G N 6.455 115.403 108.800 0.246 0.000 2.258 68 G HA2 -0.296 3.202 3.960 -0.770 0.000 0.233 68 G HA3 -0.296 3.202 3.960 -0.770 0.000 0.233 68 G C 1.010 175.977 174.900 0.113 0.000 1.006 68 G CA 0.271 45.456 45.100 0.143 0.000 0.620 68 G HN 0.652 nan 8.290 nan 0.000 0.511 69 R N 0.644 121.220 120.500 0.126 0.000 2.334 69 R HA 0.272 4.150 4.340 -0.770 0.000 0.220 69 R C 1.643 177.988 176.300 0.074 0.000 0.917 69 R CA 0.571 56.720 56.100 0.083 0.000 1.073 69 R CB -0.008 30.333 30.300 0.068 0.000 1.056 69 R HN 0.431 nan 8.270 nan 0.000 0.506 70 E N 0.878 121.129 120.200 0.086 0.000 2.284 70 E HA -0.225 3.663 4.350 -0.770 0.000 0.200 70 E C 1.637 178.240 176.600 0.005 0.000 1.008 70 E CA 1.012 57.429 56.400 0.029 0.000 0.829 70 E CB 0.006 29.710 29.700 0.006 0.000 0.744 70 E HN 0.166 nan 8.360 nan 0.000 0.491 71 Q N 0.258 120.068 119.800 0.016 0.000 2.230 71 Q HA -0.086 3.793 4.340 -0.770 0.000 0.202 71 Q C 1.272 177.271 176.000 -0.002 0.000 0.963 71 Q CA 0.918 56.722 55.803 0.003 0.000 0.866 71 Q CB 0.072 28.815 28.738 0.007 0.000 0.931 71 Q HN 0.502 nan 8.270 nan 0.000 0.452 72 E N -0.776 119.428 120.200 0.007 0.000 2.516 72 E HA -0.025 3.864 4.350 -0.770 0.000 0.199 72 E C 0.020 176.622 176.600 0.004 0.000 1.069 72 E CA -0.203 56.196 56.400 -0.001 0.000 0.876 72 E CB 0.153 29.851 29.700 -0.004 0.000 0.843 72 E HN 0.146 nan 8.360 nan 0.000 0.530 73 C N 0.475 119.781 119.300 0.011 0.000 2.470 73 C HA 0.684 4.682 4.460 -0.770 0.000 0.341 73 C C 0.837 175.805 174.990 -0.037 0.000 1.190 73 C CA -1.101 57.932 59.018 0.025 0.000 1.904 73 C CB 1.156 28.916 27.740 0.032 0.000 2.354 73 C HN 0.380 nan 8.230 nan 0.000 0.509 74 A N 2.257 125.041 122.820 -0.059 0.000 2.386 74 A HA 0.495 4.353 4.320 -0.770 0.000 0.246 74 A C -2.425 175.099 177.584 -0.101 0.000 1.089 74 A CA -0.542 51.438 52.037 -0.094 0.000 0.790 74 A CB -0.780 18.146 19.000 -0.122 0.000 1.042 74 A HN 0.729 nan 8.150 nan 0.000 0.497 75 P HA 0.038 nan 4.420 nan 0.000 0.261 75 P C -0.151 177.072 177.300 -0.128 0.000 1.183 75 P CA 0.296 63.342 63.100 -0.089 0.000 0.761 75 P CB 0.237 31.900 31.700 -0.061 0.000 0.785 76 E N 2.417 122.530 120.200 -0.143 0.000 2.442 76 E HA -0.018 3.870 4.350 -0.770 0.000 0.262 76 E C 0.414 176.917 176.600 -0.161 0.000 1.004 76 E CA -0.012 56.270 56.400 -0.197 0.000 0.928 76 E CB 0.307 29.893 29.700 -0.191 0.000 0.937 76 E HN 0.396 nan 8.360 nan 0.000 0.446 77 L N 4.272 125.357 121.223 -0.229 0.000 2.349 77 L HA 0.221 4.100 4.340 -0.770 0.000 0.200 77 L C 0.237 177.092 176.870 -0.024 0.000 1.064 77 L CA 0.156 54.910 54.840 -0.144 0.000 0.821 77 L CB 0.126 42.060 42.059 -0.208 0.000 1.027 77 L HN 0.567 nan 8.230 nan 0.000 0.476 78 F N -1.285 118.547 119.950 -0.195 0.000 2.877 78 F HA 0.599 4.654 4.527 -0.787 0.000 0.319 78 F C -0.976 174.676 175.800 -0.246 0.000 1.174 78 F CA -1.626 56.237 58.000 -0.229 0.000 0.903 78 F CB 0.926 39.802 39.000 -0.207 0.000 1.357 78 F HN -0.163 nan 8.300 nan 0.000 0.472 79 R N 0.477 120.997 120.500 0.035 0.000 2.855 79 R HA 0.948 4.826 4.340 -0.770 0.000 0.266 79 R C -2.336 174.047 176.300 0.137 0.000 1.034 79 R CA -1.239 54.836 56.100 -0.042 0.000 0.944 79 R CB 2.137 32.366 30.300 -0.118 0.000 1.219 79 R HN 0.607 nan 8.270 nan 0.000 0.474 80 V N 1.441 121.432 119.914 0.128 0.000 2.623 80 V HA 0.397 4.055 4.120 -0.770 0.000 0.304 80 V C -2.428 173.763 176.094 0.162 0.000 1.054 80 V CA -2.153 60.227 62.300 0.134 0.000 0.882 80 V CB 2.163 34.063 31.823 0.127 0.000 1.002 80 V HN 0.729 nan 8.190 nan 0.000 0.424 81 P HA 0.113 nan 4.420 nan 0.000 0.270 81 P C -0.643 176.702 177.300 0.075 0.000 1.223 81 P CA -0.241 62.909 63.100 0.083 0.000 0.785 81 P CB 0.470 32.212 31.700 0.071 0.000 0.923 82 D N 1.390 121.813 120.400 0.038 0.000 2.368 82 D HA -0.049 4.130 4.640 -0.770 0.000 0.268 82 D C 0.267 176.604 176.300 0.062 0.000 1.298 82 D CA 0.803 54.792 54.000 -0.018 0.000 0.938 82 D CB -0.495 40.280 40.800 -0.041 0.000 1.101 82 D HN 0.425 nan 8.370 nan 0.000 0.509 83 H N 1.424 120.531 119.070 0.062 0.000 3.257 83 H HA -0.188 3.908 4.556 -0.766 0.000 0.222 83 H C -0.513 174.854 175.328 0.065 0.000 1.143 83 H CA 0.911 56.989 56.048 0.051 0.000 1.152 83 H CB -1.302 28.479 29.762 0.031 0.000 1.188 83 H HN 0.539 nan 8.280 nan 0.000 0.315 84 D N 1.970 122.469 120.400 0.164 0.000 2.277 84 D HA 0.090 4.268 4.640 -0.770 0.000 0.249 84 D C -0.954 175.457 176.300 0.184 0.000 1.134 84 D CA -1.495 52.593 54.000 0.147 0.000 0.863 84 D CB 1.451 42.327 40.800 0.127 0.000 1.143 84 D HN 0.121 nan 8.370 nan 0.000 0.458 85 P HA -0.113 nan 4.420 nan 0.000 0.220 85 P C 0.526 177.911 177.300 0.142 0.000 1.148 85 P CA 0.512 63.714 63.100 0.170 0.000 0.803 85 P CB 0.317 32.079 31.700 0.103 0.000 0.782 86 N N 0.857 119.603 118.700 0.075 0.000 3.303 86 N HA 0.013 4.291 4.740 -0.770 0.000 0.304 86 N C 0.129 175.646 175.510 0.012 0.000 1.302 86 N CA -0.529 52.510 53.050 -0.018 0.000 1.213 86 N CB -0.042 38.433 38.487 -0.020 0.000 1.481 86 N HN 0.204 nan 8.380 nan 0.000 0.546 87 W N 1.700 123.008 121.300 0.013 0.000 2.150 87 W HA 0.240 4.438 4.660 -0.771 0.000 0.341 87 W C 0.333 176.856 176.519 0.006 0.000 1.276 87 W CA -0.567 56.781 57.345 0.006 0.000 1.238 87 W CB 0.803 30.259 29.460 -0.006 0.000 1.128 87 W HN 0.087 nan 8.180 nan 0.000 0.581 88 K N 1.038 121.647 120.400 0.348 0.000 2.350 88 K HA 0.086 3.944 4.320 -0.770 0.000 0.196 88 K C -0.141 176.713 176.600 0.423 0.000 1.084 88 K CA 0.377 56.778 56.287 0.190 0.000 0.967 88 K CB 0.292 32.858 32.500 0.111 0.000 0.950 88 K HN 0.509 nan 8.250 nan 0.000 0.512 89 L N -1.802 119.740 121.223 0.532 0.000 2.518 89 L HA 0.566 4.445 4.340 -0.770 0.000 0.257 89 L C -1.680 175.172 176.870 -0.030 0.000 0.980 89 L CA -0.903 54.121 54.840 0.307 0.000 0.837 89 L CB 1.927 44.043 42.059 0.095 0.000 1.410 89 L HN -0.199 nan 8.230 nan 0.000 0.410 90 R N 1.200 121.456 120.500 -0.406 0.000 2.744 90 R HA 0.867 4.745 4.340 -0.770 0.000 0.279 90 R C -1.599 174.350 176.300 -0.584 0.000 0.977 90 R CA -1.108 54.617 56.100 -0.623 0.000 0.906 90 R CB 2.766 32.483 30.300 -0.972 0.000 1.197 90 R HN 0.523 nan 8.270 nan 0.000 0.463 91 V N 4.551 124.033 119.914 -0.720 0.000 2.384 91 V HA 0.527 4.186 4.120 -0.770 0.000 0.287 91 V C 0.168 175.912 176.094 -0.582 0.000 1.020 91 V CA -0.594 61.287 62.300 -0.699 0.000 0.850 91 V CB 1.369 32.564 31.823 -1.046 0.000 0.987 91 V HN 0.663 nan 8.190 nan 0.000 0.436 92 I N 0.649 120.949 120.570 -0.451 0.000 3.145 92 I HA 0.710 4.418 4.170 -0.770 0.000 0.313 92 I C -0.200 175.759 176.117 -0.264 0.000 1.122 92 I CA -1.049 60.043 61.300 -0.346 0.000 0.987 92 I CB 2.338 40.131 38.000 -0.345 0.000 1.236 92 I HN 0.483 nan 8.210 nan 0.000 0.453 93 E N 2.497 122.581 120.200 -0.193 0.000 2.398 93 E HA 0.065 3.953 4.350 -0.770 0.000 0.263 93 E C -0.542 175.956 176.600 -0.170 0.000 1.046 93 E CA -0.332 55.981 56.400 -0.145 0.000 0.908 93 E CB 0.416 30.056 29.700 -0.100 0.000 0.963 93 E HN 0.421 nan 8.360 nan 0.000 0.431 94 N N 2.341 120.922 118.700 -0.198 0.000 2.497 94 N HA -0.035 4.244 4.740 -0.770 0.000 0.271 94 N C 0.444 175.821 175.510 -0.222 0.000 1.142 94 N CA -0.071 52.820 53.050 -0.264 0.000 0.965 94 N CB 1.096 39.220 38.487 -0.604 0.000 1.077 94 N HN 0.361 nan 8.380 nan 0.000 0.462 95 L N 5.145 126.230 121.223 -0.229 0.000 2.093 95 L HA 0.009 3.887 4.340 -0.770 0.000 0.208 95 L C -0.094 176.400 176.870 -0.627 0.000 1.085 95 L CA 1.651 56.222 54.840 -0.448 0.000 0.755 95 L CB -0.486 41.218 42.059 -0.592 0.000 0.904 95 L HN 0.553 nan 8.230 nan 0.000 0.435 96 Y N 1.135 121.395 120.300 -0.067 0.000 2.960 96 Y HA 0.431 4.519 4.550 -0.771 0.000 0.343 96 Y C -2.052 173.830 175.900 -0.030 0.000 1.106 96 Y CA -2.959 55.119 58.100 -0.036 0.000 1.221 96 Y CB -0.529 37.919 38.460 -0.019 0.000 1.232 96 Y HN 0.143 nan 8.280 nan 0.000 0.577 97 P HA 0.201 nan 4.420 nan 0.000 0.279 97 P C 0.467 177.914 177.300 0.245 0.000 1.239 97 P CA -0.123 63.057 63.100 0.133 0.000 0.789 97 P CB 1.944 33.681 31.700 0.062 0.000 0.933 98 A N 3.548 126.631 122.820 0.438 0.000 1.968 98 A HA 0.062 3.920 4.320 -0.770 0.000 0.217 98 A C 0.941 178.555 177.584 0.049 0.000 1.169 98 A CA 1.128 53.258 52.037 0.155 0.000 0.638 98 A CB -0.459 18.543 19.000 0.004 0.000 0.812 98 A HN 0.544 nan 8.150 nan 0.000 0.446 99 L N -1.004 120.238 121.223 0.032 0.000 2.422 99 L HA 0.377 4.255 4.340 -0.770 0.000 0.264 99 L C -0.359 176.470 176.870 -0.070 0.000 0.984 99 L CA -0.600 54.200 54.840 -0.065 0.000 0.819 99 L CB 2.311 44.262 42.059 -0.181 0.000 1.330 99 L HN 0.072 nan 8.230 nan 0.000 0.410 100 S N 1.830 117.490 115.700 -0.067 0.000 2.430 100 S HA 0.208 4.216 4.470 -0.770 0.000 0.289 100 S C 1.137 175.710 174.600 -0.045 0.000 1.143 100 S CA -0.715 57.470 58.200 -0.026 0.000 1.067 100 S CB 0.574 63.791 63.200 0.028 0.000 0.964 100 S HN 0.730 nan 8.310 nan 0.000 0.485 101 R N 3.942 124.415 120.500 -0.044 0.000 2.357 101 R HA 0.065 3.943 4.340 -0.770 0.000 0.202 101 R C 0.036 176.464 176.300 0.212 0.000 1.047 101 R CA 0.790 56.899 56.100 0.015 0.000 1.034 101 R CB -0.384 30.051 30.300 0.225 0.000 0.875 101 R HN 0.443 nan 8.270 nan 0.000 0.473 102 N N 0.718 119.507 118.700 0.149 0.000 2.270 102 N HA 0.113 4.392 4.740 -0.770 0.000 0.198 102 N C 0.372 175.936 175.510 0.091 0.000 1.117 102 N CA 0.283 53.403 53.050 0.117 0.000 0.845 102 N CB 0.657 39.187 38.487 0.071 0.000 0.980 102 N HN 0.305 nan 8.380 nan 0.000 0.486 103 L N 0.008 121.323 121.223 0.153 0.000 2.965 103 L HA 0.264 4.142 4.340 -0.770 0.000 0.254 103 L C 1.718 178.488 176.870 -0.166 0.000 1.220 103 L CA 0.019 54.895 54.840 0.060 0.000 1.023 103 L CB 0.315 42.446 42.059 0.120 0.000 1.355 103 L HN 0.030 nan 8.230 nan 0.000 0.545 104 E N 1.046 120.998 120.200 -0.414 0.000 2.072 104 E HA -0.212 3.677 4.350 -0.770 0.000 0.191 104 E C 2.091 178.355 176.600 -0.561 0.000 0.985 104 E CA 2.024 57.761 56.400 -1.104 0.000 0.801 104 E CB 0.289 29.499 29.700 -0.817 0.000 0.750 104 E HN 0.520 nan 8.360 nan 0.000 0.452 105 T N -1.649 112.741 114.554 -0.273 0.000 2.867 105 T HA -0.142 3.746 4.350 -0.770 0.000 0.268 105 T C 1.721 176.335 174.700 -0.143 0.000 1.057 105 T CA 1.158 63.157 62.100 -0.168 0.000 1.136 105 T CB -0.234 68.578 68.868 -0.093 0.000 0.874 105 T HN 0.154 nan 8.240 nan 0.000 0.466 106 Q N 0.873 120.594 119.800 -0.131 0.000 2.436 106 Q HA 0.302 4.181 4.340 -0.770 0.000 0.209 106 Q C 0.243 176.187 176.000 -0.093 0.000 0.965 106 Q CA 0.241 55.993 55.803 -0.085 0.000 0.910 106 Q CB 0.041 28.750 28.738 -0.047 0.000 0.980 106 Q HN 0.537 nan 8.270 nan 0.000 0.491 117 T N 3.163 117.722 114.554 0.009 0.000 2.916 117 T HA 0.665 4.553 4.350 -0.770 0.000 0.298 117 T C -0.213 174.495 174.700 0.013 0.000 1.031 117 T CA -0.640 61.465 62.100 0.010 0.000 0.993 117 T CB 2.207 71.080 68.868 0.009 0.000 1.045 117 T HN 0.329 nan 8.240 nan 0.000 0.454 118 I N -0.572 120.008 120.570 0.017 0.000 2.785 118 I HA 0.821 4.529 4.170 -0.770 0.000 0.302 118 I C 0.163 176.298 176.117 0.030 0.000 1.069 118 I CA -1.758 59.556 61.300 0.024 0.000 1.045 118 I CB 1.873 39.893 38.000 0.032 0.000 1.236 118 I HN 0.537 nan 8.210 nan 0.000 0.429 119 V N 1.051 120.987 119.914 0.037 0.000 2.872 119 V HA 0.326 3.985 4.120 -0.770 0.000 0.307 119 V C 1.058 177.192 176.094 0.067 0.000 1.072 119 V CA 0.268 62.596 62.300 0.046 0.000 1.148 119 V CB 0.501 32.352 31.823 0.046 0.000 0.954 119 V HN 1.029 nan 8.190 nan 0.000 0.490 120 G N 3.822 112.653 108.800 0.051 0.000 3.284 120 G HA2 0.234 3.732 3.960 -0.770 0.000 0.251 120 G HA3 0.234 3.732 3.960 -0.770 0.000 0.251 120 G C -0.306 174.615 174.900 0.035 0.000 0.913 120 G CA -0.272 44.845 45.100 0.028 0.000 1.947 120 G HN 0.833 nan 8.290 nan 0.000 0.635 121 F N 1.781 121.678 119.950 -0.088 0.000 2.412 121 F HA 0.675 4.741 4.527 -0.768 0.000 0.348 121 F C 0.548 176.218 175.800 -0.216 0.000 1.102 121 F CA -0.013 57.896 58.000 -0.152 0.000 1.196 121 F CB 1.365 40.279 39.000 -0.143 0.000 1.144 121 F HN 0.364 nan 8.300 nan 0.000 0.541 122 G N 3.828 111.745 108.800 -1.470 0.000 2.320 122 G HA2 0.392 3.890 3.960 -0.770 0.000 0.296 122 G HA3 0.392 3.890 3.960 -0.770 0.000 0.296 122 G C -2.287 171.852 174.900 -1.269 0.000 1.306 122 G CA -1.016 43.207 45.100 -1.461 0.000 0.836 122 G HN 0.488 nan 8.290 nan 0.000 0.517 123 F N 0.479 120.178 119.950 -0.418 0.000 2.482 123 F HA 0.593 4.659 4.527 -0.768 0.000 0.331 123 F C 0.165 175.915 175.800 -0.083 0.000 1.115 123 F CA -0.634 57.234 58.000 -0.220 0.000 0.955 123 F CB 2.267 41.137 39.000 -0.217 0.000 1.136 123 F HN 0.552 nan 8.300 nan 0.000 0.452 124 H N 3.165 122.247 119.070 0.022 0.000 2.762 124 H HA 0.367 4.460 4.556 -0.772 0.000 0.310 124 H C -1.525 173.783 175.328 -0.033 0.000 1.004 124 H CA -0.875 55.168 56.048 -0.009 0.000 1.267 124 H CB 0.642 30.397 29.762 -0.011 0.000 1.437 124 H HN 0.602 nan 8.280 nan 0.000 0.498 125 D N 4.159 124.625 120.400 0.111 0.000 2.457 125 D HA 0.253 4.431 4.640 -0.770 0.000 0.240 125 D C -0.441 175.774 176.300 -0.143 0.000 1.041 125 D CA -0.565 53.388 54.000 -0.078 0.000 0.861 125 D CB 2.999 43.731 40.800 -0.113 0.000 1.394 125 D HN 0.180 nan 8.370 nan 0.000 0.473 126 V N 1.063 120.834 119.914 -0.237 0.000 2.581 126 V HA 0.384 4.042 4.120 -0.770 0.000 0.303 126 V C 0.029 175.919 176.094 -0.341 0.000 1.041 126 V CA -0.823 61.301 62.300 -0.294 0.000 0.907 126 V CB 2.075 33.688 31.823 -0.351 0.000 0.994 126 V HN 0.291 nan 8.190 nan 0.000 0.442 127 V N 5.918 125.663 119.914 -0.282 0.000 2.313 127 V HA 0.431 4.090 4.120 -0.770 0.000 0.278 127 V C -0.062 175.882 176.094 -0.250 0.000 1.017 127 V CA -0.312 61.846 62.300 -0.236 0.000 0.823 127 V CB 1.231 33.039 31.823 -0.025 0.000 1.010 127 V HN 0.662 nan 8.190 nan 0.000 0.443 128 I N 4.161 124.523 120.570 -0.348 0.000 2.396 128 I HA 0.246 3.954 4.170 -0.770 0.000 0.289 128 I C 1.092 177.212 176.117 0.005 0.000 1.056 128 I CA 0.189 61.348 61.300 -0.236 0.000 1.365 128 I CB 1.040 38.783 38.000 -0.427 0.000 1.407 128 I HN 0.655 nan 8.210 nan 0.000 0.509 129 E N 2.906 123.172 120.200 0.111 0.000 2.472 129 E HA 0.122 4.010 4.350 -0.770 0.000 0.196 129 E C 0.065 176.754 176.600 0.150 0.000 1.033 129 E CA 0.058 56.512 56.400 0.090 0.000 0.886 129 E CB 0.669 30.395 29.700 0.043 0.000 0.944 129 E HN 0.516 nan 8.360 nan 0.000 0.492 130 S N -0.476 115.391 115.700 0.279 0.000 2.535 130 S HA 0.239 4.247 4.470 -0.770 0.000 0.272 130 S C -2.448 172.333 174.600 0.302 0.000 1.149 130 S CA -1.376 56.939 58.200 0.192 0.000 0.888 130 S CB 1.207 64.410 63.200 0.006 0.000 1.110 130 S HN -0.241 nan 8.310 nan 0.000 0.463 131 P HA 0.070 nan 4.420 nan 0.000 0.223 131 P C -0.176 177.091 177.300 -0.055 0.000 1.151 131 P CA 0.558 63.290 63.100 -0.613 0.000 0.787 131 P CB 0.148 31.345 31.700 -0.838 0.000 0.788 132 V N -0.888 119.044 119.914 0.031 0.000 2.547 132 V HA 0.145 3.803 4.120 -0.770 0.000 0.299 132 V C 1.487 177.637 176.094 0.094 0.000 1.040 132 V CA -0.298 62.049 62.300 0.078 0.000 0.913 132 V CB 1.310 33.127 31.823 -0.010 0.000 0.992 132 V HN -0.030 nan 8.190 nan 0.000 0.449 133 H N 2.685 121.806 119.070 0.085 0.000 2.395 133 H HA -0.103 3.992 4.556 -0.768 0.000 0.299 133 H C 2.167 177.433 175.328 -0.104 0.000 1.070 133 H CA 2.097 58.165 56.048 0.033 0.000 1.356 133 H CB 0.404 30.272 29.762 0.175 0.000 1.401 133 H HN 0.740 nan 8.280 nan 0.000 0.524 134 S N -0.425 115.275 115.700 0.000 0.000 2.496 134 S HA 0.051 4.060 4.470 -0.770 0.000 0.224 134 S C 0.924 175.475 174.600 -0.081 0.000 0.996 134 S CA -0.218 57.966 58.200 -0.028 0.000 0.927 134 S CB -0.193 63.026 63.200 0.032 0.000 0.774 134 S HN 0.267 nan 8.310 nan 0.000 0.524 135 I N 2.476 122.983 120.570 -0.105 0.000 2.618 135 I HA 0.094 3.803 4.170 -0.770 0.000 0.284 135 I C 0.205 176.250 176.117 -0.120 0.000 1.146 135 I CA 0.116 61.363 61.300 -0.087 0.000 1.425 135 I CB 0.789 38.747 38.000 -0.069 0.000 1.383 135 I HN 0.407 nan 8.210 nan 0.000 0.562 136 Q N 5.039 124.804 119.800 -0.059 0.000 2.306 136 Q HA 0.195 4.074 4.340 -0.770 0.000 0.265 136 Q C 0.704 176.716 176.000 0.020 0.000 1.022 136 Q CA -0.869 54.915 55.803 -0.033 0.000 0.853 136 Q CB 2.342 31.083 28.738 0.005 0.000 1.327 136 Q HN 0.524 nan 8.270 nan 0.000 0.449 137 L N 2.273 123.529 121.223 0.055 0.000 2.058 137 L HA -0.361 3.517 4.340 -0.770 0.000 0.226 137 L C 2.123 179.054 176.870 0.101 0.000 1.089 137 L CA 2.925 57.825 54.840 0.102 0.000 0.799 137 L CB -0.756 41.417 42.059 0.191 0.000 0.900 137 L HN 0.898 nan 8.230 nan 0.000 0.442 138 S N -2.221 113.552 115.700 0.123 0.000 2.500 138 S HA -0.126 3.882 4.470 -0.770 0.000 0.239 138 S C 1.461 176.094 174.600 0.055 0.000 0.989 138 S CA 1.028 59.281 58.200 0.088 0.000 0.951 138 S CB -0.673 62.582 63.200 0.092 0.000 0.759 138 S HN 0.599 nan 8.310 nan 0.000 0.523 139 D N 1.095 121.521 120.400 0.044 0.000 2.333 139 D HA 0.285 4.464 4.640 -0.770 0.000 0.208 139 D C 0.670 176.982 176.300 0.021 0.000 0.984 139 D CA 0.083 54.099 54.000 0.026 0.000 0.873 139 D CB -0.045 40.764 40.800 0.014 0.000 0.935 139 D HN 0.467 nan 8.370 nan 0.000 0.521 140 I N 2.868 123.453 120.570 0.024 0.000 2.836 140 I HA -0.043 3.665 4.170 -0.770 0.000 0.285 140 I C 1.006 177.135 176.117 0.020 0.000 1.174 140 I CA -0.364 60.948 61.300 0.019 0.000 1.405 140 I CB 0.530 38.543 38.000 0.021 0.000 1.385 140 I HN -0.055 nan 8.210 nan 0.000 0.594 141 D N 5.174 125.584 120.400 0.016 0.000 2.344 141 D HA 0.097 4.276 4.640 -0.770 0.000 0.244 141 D C -2.182 174.130 176.300 0.019 0.000 1.134 141 D CA -1.582 52.429 54.000 0.018 0.000 0.930 141 D CB 0.753 41.562 40.800 0.015 0.000 1.175 141 D HN 0.181 nan 8.370 nan 0.000 0.437 142 P HA -0.186 nan 4.420 nan 0.000 0.217 142 P C 1.701 179.014 177.300 0.022 0.000 1.151 142 P CA 0.817 63.931 63.100 0.023 0.000 0.849 142 P CB 0.169 31.887 31.700 0.030 0.000 0.787 143 V N -0.363 119.564 119.914 0.022 0.000 2.295 143 V HA -0.181 3.477 4.120 -0.770 0.000 0.246 143 V C 2.579 178.682 176.094 0.014 0.000 1.049 143 V CA 2.532 64.844 62.300 0.020 0.000 1.024 143 V CB -1.844 29.991 31.823 0.020 0.000 0.648 143 V HN 0.189 nan 8.190 nan 0.000 0.447 144 G N -0.368 108.439 108.800 0.013 0.000 2.403 144 G HA2 -0.155 3.343 3.960 -0.770 0.000 0.216 144 G HA3 -0.155 3.343 3.960 -0.770 0.000 0.216 144 G C 1.564 176.465 174.900 0.002 0.000 1.154 144 G CA 0.735 45.842 45.100 0.010 0.000 0.784 144 G HN 0.472 nan 8.290 nan 0.000 0.538 145 I N 1.374 121.946 120.570 0.004 0.000 2.226 145 I HA -0.120 3.588 4.170 -0.770 0.000 0.245 145 I C 3.075 179.177 176.117 -0.026 0.000 1.100 145 I CA 1.044 62.341 61.300 -0.004 0.000 1.374 145 I CB -0.566 37.441 38.000 0.012 0.000 1.057 145 I HN 0.251 nan 8.210 nan 0.000 0.413 146 G N 0.621 109.416 108.800 -0.009 0.000 2.442 146 G HA2 -0.253 3.245 3.960 -0.770 0.000 0.219 146 G HA3 -0.253 3.245 3.960 -0.770 0.000 0.219 146 G C 1.269 176.155 174.900 -0.023 0.000 1.141 146 G CA 0.913 46.009 45.100 -0.007 0.000 0.763 146 G HN 0.303 nan 8.290 nan 0.000 0.554 147 D N 0.750 121.137 120.400 -0.021 0.000 2.097 147 D HA -0.093 4.085 4.640 -0.770 0.000 0.195 147 D C 2.592 178.855 176.300 -0.062 0.000 0.989 147 D CA 0.612 54.600 54.000 -0.020 0.000 0.827 147 D CB -0.223 40.580 40.800 0.004 0.000 0.966 147 D HN 0.388 nan 8.370 nan 0.000 0.456 148 I N 0.828 121.329 120.570 -0.115 0.000 2.151 148 I HA -0.283 3.426 4.170 -0.770 0.000 0.243 148 I C 2.496 178.305 176.117 -0.513 0.000 1.080 148 I CA 0.886 62.014 61.300 -0.287 0.000 1.339 148 I CB -0.313 37.531 38.000 -0.261 0.000 1.039 148 I HN -0.020 nan 8.210 nan 0.000 0.409 149 L N 0.091 121.135 121.223 -0.298 0.000 2.046 149 L HA -0.225 3.653 4.340 -0.770 0.000 0.208 149 L C 2.554 179.467 176.870 0.072 0.000 1.077 149 L CA 1.044 55.843 54.840 -0.068 0.000 0.747 149 L CB -0.576 41.548 42.059 0.109 0.000 0.896 149 L HN 0.249 nan 8.230 nan 0.000 0.432 150 I N 0.377 120.941 120.570 -0.010 0.000 2.286 150 I HA -0.241 3.467 4.170 -0.770 0.000 0.248 150 I C 2.882 179.022 176.117 0.038 0.000 1.115 150 I CA 1.510 62.807 61.300 -0.006 0.000 1.392 150 I CB -1.523 36.460 38.000 -0.028 0.000 1.065 150 I HN 0.184 nan 8.210 nan 0.000 0.418 151 A N 0.567 123.416 122.820 0.049 0.000 1.892 151 A HA -0.257 3.602 4.320 -0.770 0.000 0.218 151 A C 2.230 179.993 177.584 0.298 0.000 1.188 151 A CA 1.621 53.783 52.037 0.207 0.000 0.631 151 A CB -1.027 18.053 19.000 0.134 0.000 0.822 151 A HN 0.337 nan 8.150 nan 0.000 0.447 152 Y N 0.260 120.656 120.300 0.160 0.000 2.128 152 Y HA -0.230 3.816 4.550 -0.839 0.000 0.284 152 Y C 2.422 178.431 175.900 0.182 0.000 1.154 152 Y CA 1.384 59.563 58.100 0.131 0.000 1.149 152 Y CB -0.788 37.738 38.460 0.110 0.000 0.976 152 Y HN 0.463 nan 8.280 nan 0.000 0.505 153 K N 0.946 121.588 120.400 0.404 0.000 2.063 153 K HA -0.252 3.607 4.320 -0.770 0.000 0.208 153 K C 2.263 178.880 176.600 0.029 0.000 1.048 153 K CA 1.913 58.304 56.287 0.173 0.000 0.928 153 K CB -0.217 32.268 32.500 -0.025 0.000 0.713 153 K HN 0.261 nan 8.250 nan 0.000 0.442 154 K N 0.384 120.790 120.400 0.008 0.000 2.026 154 K HA -0.202 3.656 4.320 -0.770 0.000 0.208 154 K C 2.371 178.935 176.600 -0.061 0.000 1.048 154 K CA 1.337 57.544 56.287 -0.133 0.000 0.929 154 K CB -0.132 32.153 32.500 -0.359 0.000 0.713 154 K HN -0.038 nan 8.250 nan 0.000 0.439 155 R N 1.379 121.979 120.500 0.166 0.000 2.081 155 R HA -0.038 3.840 4.340 -0.770 0.000 0.235 155 R C 2.056 178.350 176.300 -0.009 0.000 1.131 155 R CA 1.495 57.697 56.100 0.170 0.000 0.960 155 R CB -0.789 29.630 30.300 0.200 0.000 0.856 155 R HN 0.340 nan 8.270 nan 0.000 0.436 156 I N 0.446 121.009 120.570 -0.013 0.000 2.118 156 I HA -0.370 3.338 4.170 -0.770 0.000 0.241 156 I C 1.733 177.738 176.117 -0.186 0.000 1.070 156 I CA 2.185 63.429 61.300 -0.093 0.000 1.327 156 I CB -0.383 37.593 38.000 -0.041 0.000 1.034 156 I HN 0.350 nan 8.210 nan 0.000 0.405 157 N N -0.285 118.276 118.700 -0.232 0.000 2.244 157 N HA -0.193 4.085 4.740 -0.770 0.000 0.183 157 N C 1.805 177.208 175.510 -0.178 0.000 1.016 157 N CA 0.693 53.573 53.050 -0.283 0.000 0.866 157 N CB -0.019 38.293 38.487 -0.291 0.000 0.980 157 N HN 0.427 nan 8.380 nan 0.000 0.430 158 Q N 0.771 120.489 119.800 -0.137 0.000 2.002 158 Q HA -0.134 3.744 4.340 -0.770 0.000 0.204 158 Q C 2.059 178.012 176.000 -0.078 0.000 0.988 158 Q CA 1.198 56.941 55.803 -0.101 0.000 0.843 158 Q CB -0.157 28.527 28.738 -0.090 0.000 0.908 158 Q HN 0.450 nan 8.270 nan 0.000 0.420 159 I N 0.815 121.299 120.570 -0.144 0.000 2.208 159 I HA -0.271 3.437 4.170 -0.770 0.000 0.245 159 I C 2.279 178.419 176.117 0.038 0.000 1.097 159 I CA 0.929 62.141 61.300 -0.147 0.000 1.363 159 I CB -0.436 37.443 38.000 -0.202 0.000 1.051 159 I HN 0.164 nan 8.210 nan 0.000 0.413 160 A N 0.044 122.842 122.820 -0.036 0.000 2.225 160 A HA -0.202 3.656 4.320 -0.770 0.000 0.215 160 A C 2.091 179.684 177.584 0.016 0.000 1.164 160 A CA 1.136 53.158 52.037 -0.026 0.000 0.710 160 A CB -0.566 18.341 19.000 -0.155 0.000 0.780 160 A HN 0.536 nan 8.150 nan 0.000 0.473 161 Q N -0.414 119.410 119.800 0.040 0.000 2.472 161 Q HA -0.021 3.857 4.340 -0.770 0.000 0.208 161 Q C -0.327 175.663 176.000 -0.016 0.000 0.958 161 Q CA 0.344 56.148 55.803 0.001 0.000 0.932 161 Q CB 0.025 28.738 28.738 -0.041 0.000 1.007 161 Q HN 0.766 nan 8.270 nan 0.000 0.508 162 H N 0.300 119.412 119.070 0.070 0.000 2.597 162 H HA 0.016 4.108 4.556 -0.772 0.000 0.303 162 H C 0.010 175.417 175.328 0.132 0.000 1.057 162 H CA -0.363 55.775 56.048 0.150 0.000 1.261 162 H CB 1.368 31.328 29.762 0.331 0.000 1.397 162 H HN 0.121 nan 8.280 nan 0.000 0.461 163 D N 2.123 122.613 120.400 0.149 0.000 2.218 163 D HA -0.162 4.016 4.640 -0.770 0.000 0.204 163 D C 1.881 178.270 176.300 0.149 0.000 0.976 163 D CA 1.422 55.490 54.000 0.112 0.000 0.853 163 D CB 0.390 41.222 40.800 0.053 0.000 0.939 163 D HN 0.538 nan 8.370 nan 0.000 0.481 164 S N -0.682 115.143 115.700 0.208 0.000 2.474 164 S HA -0.043 3.965 4.470 -0.770 0.000 0.235 164 S C 0.976 175.761 174.600 0.309 0.000 0.997 164 S CA 0.122 58.463 58.200 0.236 0.000 0.949 164 S CB -0.001 63.342 63.200 0.238 0.000 0.766 164 S HN 0.126 nan 8.310 nan 0.000 0.517 165 I N 2.938 123.690 120.570 0.303 0.000 2.353 165 I HA 0.348 4.056 4.170 -0.770 0.000 0.293 165 I C 0.365 176.581 176.117 0.165 0.000 0.992 165 I CA -0.310 61.126 61.300 0.227 0.000 1.268 165 I CB 1.256 39.408 38.000 0.252 0.000 1.387 165 I HN 0.162 nan 8.210 nan 0.000 0.478 166 N N 4.419 123.206 118.700 0.146 0.000 2.332 166 N HA 0.058 4.336 4.740 -0.770 0.000 0.190 166 N C -0.590 175.056 175.510 0.226 0.000 1.117 166 N CA 0.398 53.544 53.050 0.160 0.000 0.883 166 N CB 1.273 39.845 38.487 0.141 0.000 1.089 166 N HN 0.614 nan 8.380 nan 0.000 0.480 167 Y N -0.044 120.282 120.300 0.043 0.000 2.558 167 Y HA 0.467 4.571 4.550 -0.743 0.000 0.333 167 Y C -1.756 174.149 175.900 0.008 0.000 1.125 167 Y CA -0.909 57.208 58.100 0.029 0.000 1.039 167 Y CB 1.453 39.921 38.460 0.013 0.000 1.331 167 Y HN -0.252 nan 8.280 nan 0.000 0.456 168 I N 4.814 124.910 120.570 -0.790 0.000 2.439 168 I HA 0.274 3.983 4.170 -0.770 0.000 0.285 168 I C -1.181 174.537 176.117 -0.665 0.000 1.021 168 I CA -0.824 60.178 61.300 -0.497 0.000 1.091 168 I CB 1.946 39.765 38.000 -0.301 0.000 1.242 168 I HN 0.476 nan 8.210 nan 0.000 0.439 169 Q N 6.153 125.785 119.800 -0.281 0.000 2.390 169 Q HA 0.402 4.280 4.340 -0.770 0.000 0.249 169 Q C -1.301 174.646 176.000 -0.087 0.000 0.996 169 Q CA -0.391 55.337 55.803 -0.124 0.000 0.899 169 Q CB 1.264 30.046 28.738 0.073 0.000 1.216 169 Q HN 0.505 nan 8.270 nan 0.000 0.465 170 V N 6.825 126.583 119.914 -0.261 0.000 2.461 170 V HA 0.582 4.240 4.120 -0.770 0.000 0.275 170 V C -0.232 175.772 176.094 -0.151 0.000 1.047 170 V CA -0.307 61.754 62.300 -0.399 0.000 0.955 170 V CB -0.303 31.035 31.823 -0.809 0.000 0.988 170 V HN 0.707 nan 8.190 nan 0.000 0.471 171 F N 2.274 122.057 119.950 -0.278 0.000 2.668 171 F HA 0.822 4.886 4.527 -0.773 0.000 0.309 171 F C -0.953 174.695 175.800 -0.253 0.000 1.117 171 F CA -1.284 56.608 58.000 -0.181 0.000 0.951 171 F CB 2.038 40.950 39.000 -0.146 0.000 1.323 171 F HN 0.385 nan 8.300 nan 0.000 0.451 172 K N 1.680 121.926 120.400 -0.258 0.000 2.422 172 K HA 0.511 4.369 4.320 -0.770 0.000 0.251 172 K C -1.815 174.670 176.600 -0.192 0.000 0.933 172 K CA -0.866 55.159 56.287 -0.437 0.000 0.798 172 K CB 1.606 33.519 32.500 -0.979 0.000 1.238 172 K HN 0.809 nan 8.250 nan 0.000 0.428 173 N N 3.278 121.886 118.700 -0.153 0.000 2.407 173 N HA 0.162 4.440 4.740 -0.770 0.000 0.277 173 N C -1.465 173.866 175.510 -0.299 0.000 0.995 173 N CA -0.484 52.473 53.050 -0.154 0.000 0.903 173 N CB 1.977 40.452 38.487 -0.019 0.000 1.218 173 N HN 0.558 nan 8.380 nan 0.000 0.487 174 Q N 1.244 120.737 119.800 -0.512 0.000 2.325 174 Q HA 0.563 4.441 4.340 -0.770 0.000 0.270 174 Q C -0.510 175.293 176.000 -0.328 0.000 1.020 174 Q CA -0.634 54.858 55.803 -0.517 0.000 0.785 174 Q CB 1.083 29.277 28.738 -0.907 0.000 1.259 174 Q HN 0.806 nan 8.270 nan 0.000 0.452 175 G N 1.704 110.396 108.800 -0.181 0.000 2.788 175 G HA2 -0.051 3.447 3.960 -0.770 0.000 0.686 175 G HA3 -0.051 3.447 3.960 -0.770 0.000 0.686 175 G C 0.301 175.157 174.900 -0.073 0.000 1.147 175 G CA -0.304 44.733 45.100 -0.105 0.000 0.755 175 G HN 0.848 nan 8.290 nan 0.000 0.634 176 A N 1.242 124.035 122.820 -0.044 0.000 1.940 176 A HA 0.105 3.963 4.320 -0.770 0.000 0.219 176 A C 2.791 180.357 177.584 -0.030 0.000 1.176 176 A CA 3.169 55.187 52.037 -0.032 0.000 0.631 176 A CB -0.622 18.365 19.000 -0.021 0.000 0.814 176 A HN 2.433 nan 8.150 nan 0.000 0.446 177 S N -0.589 115.094 115.700 -0.028 0.000 2.489 177 S HA 0.306 4.315 4.470 -0.770 0.000 0.228 177 S C 1.595 176.179 174.600 -0.027 0.000 0.995 177 S CA 0.860 59.047 58.200 -0.022 0.000 0.934 177 S CB -0.299 62.894 63.200 -0.012 0.000 0.771 177 S HN 0.880 nan 8.310 nan 0.000 0.522 178 A N 0.433 123.227 122.820 -0.044 0.000 2.259 178 A HA 0.586 4.444 4.320 -0.770 0.000 0.208 178 A C 1.670 179.227 177.584 -0.045 0.000 1.201 178 A CA 0.412 52.417 52.037 -0.054 0.000 0.824 178 A CB -1.195 17.751 19.000 -0.090 0.000 0.838 178 A HN 1.484 nan 8.150 nan 0.000 0.485 179 G N -1.859 106.922 108.800 -0.033 0.000 2.194 179 G HA2 0.078 3.576 3.960 -0.770 0.000 0.236 179 G HA3 0.078 3.576 3.960 -0.770 0.000 0.236 179 G C 0.541 175.437 174.900 -0.007 0.000 0.987 179 G CA 0.126 45.216 45.100 -0.017 0.000 0.635 179 G HN 1.667 nan 8.290 nan 0.000 0.520 180 A N 0.580 123.385 122.820 -0.024 0.000 2.565 180 A HA 0.587 4.446 4.320 -0.770 0.000 0.237 180 A C 1.597 179.178 177.584 -0.005 0.000 1.053 180 A CA 1.616 53.644 52.037 -0.014 0.000 0.755 180 A CB 0.301 19.275 19.000 -0.043 0.000 0.980 180 A HN 1.740 nan 8.150 nan 0.000 0.506 181 S N 2.054 117.759 115.700 0.008 0.000 2.527 181 S HA 0.220 4.228 4.470 -0.770 0.000 0.227 181 S C 0.611 175.208 174.600 -0.006 0.000 1.059 181 S CA -0.080 58.116 58.200 -0.007 0.000 0.919 181 S CB 0.080 63.269 63.200 -0.018 0.000 0.805 181 S HN 0.575 nan 8.310 nan 0.000 0.500 182 M N 3.487 123.100 119.600 0.021 0.000 2.157 182 M HA 0.390 4.409 4.480 -0.770 0.000 0.354 182 M C 1.008 177.347 176.300 0.066 0.000 1.170 182 M CA -0.237 55.078 55.300 0.025 0.000 1.060 182 M CB 0.943 33.570 32.600 0.046 0.000 1.615 182 M HN 0.474 nan 8.290 nan 0.000 0.460 183 S N 1.218 116.969 115.700 0.084 0.000 2.522 183 S HA -0.049 3.959 4.470 -0.770 0.000 0.227 183 S C 0.628 175.181 174.600 -0.078 0.000 0.986 183 S CA 0.265 58.495 58.200 0.049 0.000 0.929 183 S CB -0.479 62.803 63.200 0.138 0.000 0.769 183 S HN 0.770 nan 8.310 nan 0.000 0.529 184 H N 1.751 120.734 119.070 -0.144 0.000 2.615 184 H HA 0.493 4.586 4.556 -0.772 0.000 0.363 184 H C -0.054 175.244 175.328 -0.051 0.000 1.148 184 H CA 0.218 56.114 56.048 -0.254 0.000 1.401 184 H CB 0.886 30.698 29.762 0.082 0.000 1.461 184 H HN 0.172 nan 8.280 nan 0.000 0.588 185 S N 2.055 117.598 115.700 -0.261 0.000 2.474 185 S HA 0.525 4.533 4.470 -0.770 0.000 0.276 185 S C -0.235 174.405 174.600 0.066 0.000 1.227 185 S CA 0.181 58.324 58.200 -0.095 0.000 1.050 185 S CB -0.384 62.728 63.200 -0.146 0.000 0.939 185 S HN 0.898 nan 8.310 nan 0.000 0.490 186 G N 2.518 111.335 108.800 0.029 0.000 2.646 186 G HA2 0.615 4.113 3.960 -0.770 0.000 0.291 186 G HA3 0.615 4.113 3.960 -0.770 0.000 0.291 186 G C -1.209 173.643 174.900 -0.079 0.000 1.445 186 G CA -0.440 44.656 45.100 -0.006 0.000 0.814 186 G HN 0.951 nan 8.290 nan 0.000 0.495 187 S N -0.670 114.957 115.700 -0.121 0.000 2.720 187 S HA 0.848 4.857 4.470 -0.770 0.000 0.287 187 S C -0.903 173.491 174.600 -0.344 0.000 1.168 187 S CA -0.915 57.145 58.200 -0.234 0.000 0.832 187 S CB 2.292 65.426 63.200 -0.110 0.000 1.166 187 S HN 0.736 nan 8.310 nan 0.000 0.493 188 Q N -0.435 118.969 119.800 -0.658 0.000 2.456 188 Q HA 0.624 4.502 4.340 -0.770 0.000 0.283 188 Q C -1.611 173.984 176.000 -0.675 0.000 1.084 188 Q CA -0.649 54.736 55.803 -0.696 0.000 0.801 188 Q CB 2.616 30.767 28.738 -0.977 0.000 1.434 188 Q HN 0.682 nan 8.270 nan 0.000 0.419 189 M N 1.931 121.337 119.600 -0.324 0.000 2.263 189 M HA 0.507 4.525 4.480 -0.770 0.000 0.295 189 M C -1.272 175.008 176.300 -0.033 0.000 1.028 189 M CA -0.513 54.665 55.300 -0.204 0.000 0.921 189 M CB 1.944 34.435 32.600 -0.182 0.000 1.601 189 M HN 0.320 nan 8.290 nan 0.000 0.440 190 M N 2.618 122.215 119.600 -0.005 0.000 2.078 190 M HA 0.535 4.553 4.480 -0.770 0.000 0.320 190 M C -0.766 175.502 176.300 -0.053 0.000 0.969 190 M CA -0.433 54.843 55.300 -0.040 0.000 0.929 190 M CB 1.635 34.206 32.600 -0.047 0.000 1.504 190 M HN 0.793 nan 8.290 nan 0.000 0.419 191 A N 6.074 128.868 122.820 -0.045 0.000 2.260 191 A HA 0.791 4.650 4.320 -0.770 0.000 0.314 191 A C -0.592 176.920 177.584 -0.121 0.000 1.257 191 A CA -0.519 51.499 52.037 -0.032 0.000 0.871 191 A CB 0.511 19.589 19.000 0.130 0.000 1.166 191 A HN 0.882 nan 8.150 nan 0.000 0.522 192 L N 4.335 125.529 121.223 -0.048 0.000 2.331 192 L HA 0.472 4.351 4.340 -0.770 0.000 0.275 192 L C -1.401 175.467 176.870 -0.003 0.000 1.022 192 L CA -2.043 52.769 54.840 -0.047 0.000 0.812 192 L CB 2.387 44.468 42.059 0.037 0.000 1.257 192 L HN 0.526 nan 8.230 nan 0.000 0.435 193 P HA 0.003 nan 4.420 nan 0.000 0.236 193 P C 0.007 177.358 177.300 0.084 0.000 1.177 193 P CA 0.610 63.761 63.100 0.084 0.000 0.773 193 P CB 0.586 32.362 31.700 0.126 0.000 0.878 194 V N -0.027 119.925 119.914 0.063 0.000 2.823 194 V HA 0.220 3.878 4.120 -0.770 0.000 0.312 194 V C 0.308 176.437 176.094 0.058 0.000 1.072 194 V CA -1.228 61.107 62.300 0.058 0.000 0.937 194 V CB 2.543 34.386 31.823 0.035 0.000 1.013 194 V HN -0.344 nan 8.190 nan 0.000 0.430 195 V N 6.158 126.099 119.914 0.045 0.000 2.493 195 V HA 0.143 3.801 4.120 -0.770 0.000 0.292 195 V C -1.492 174.556 176.094 -0.076 0.000 1.016 195 V CA -0.431 61.857 62.300 -0.019 0.000 1.097 195 V CB 0.618 32.434 31.823 -0.011 0.000 0.947 195 V HN 0.812 nan 8.190 nan 0.000 0.479 196 P HA 0.336 nan 4.420 nan 0.000 0.278 196 P C -2.321 174.909 177.300 -0.115 0.000 1.266 196 P CA -1.969 61.060 63.100 -0.118 0.000 0.807 196 P CB 0.636 32.263 31.700 -0.123 0.000 1.094 197 P HA -0.197 nan 4.420 nan 0.000 0.217 197 P C 1.587 178.867 177.300 -0.033 0.000 1.151 197 P CA 2.350 65.428 63.100 -0.036 0.000 0.849 197 P CB -0.570 31.123 31.700 -0.012 0.000 0.787 198 T N -3.899 110.633 114.554 -0.038 0.000 2.904 198 T HA -0.053 3.836 4.350 -0.770 0.000 0.267 198 T C 1.781 176.462 174.700 -0.030 0.000 1.059 198 T CA 0.912 63.011 62.100 -0.001 0.000 1.137 198 T CB -1.371 67.536 68.868 0.065 0.000 0.879 198 T HN -0.108 nan 8.240 nan 0.000 0.467 199 V N 1.884 121.714 119.914 -0.140 0.000 2.358 199 V HA -0.145 3.513 4.120 -0.770 0.000 0.246 199 V C 3.056 179.113 176.094 -0.062 0.000 1.047 199 V CA 1.981 64.177 62.300 -0.173 0.000 1.035 199 V CB -1.022 30.512 31.823 -0.481 0.000 0.658 199 V HN 0.505 nan 8.190 nan 0.000 0.452 200 S N 0.263 115.929 115.700 -0.056 0.000 2.368 200 S HA -0.180 3.829 4.470 -0.770 0.000 0.225 200 S C 2.233 176.843 174.600 0.015 0.000 1.030 200 S CA 1.721 59.917 58.200 -0.008 0.000 0.999 200 S CB -0.313 62.882 63.200 -0.009 0.000 0.844 200 S HN 0.614 nan 8.310 nan 0.000 0.459 201 S N 1.076 116.782 115.700 0.011 0.000 2.382 201 S HA -0.092 3.916 4.470 -0.770 0.000 0.228 201 S C 1.878 176.498 174.600 0.034 0.000 1.027 201 S CA 1.082 59.295 58.200 0.021 0.000 0.991 201 S CB -0.206 63.007 63.200 0.021 0.000 0.823 201 S HN 0.493 nan 8.310 nan 0.000 0.469 202 R N 1.007 121.532 120.500 0.043 0.000 2.073 202 R HA 0.078 3.957 4.340 -0.770 0.000 0.229 202 R C 2.136 178.500 176.300 0.106 0.000 1.120 202 R CA 0.880 57.022 56.100 0.070 0.000 0.967 202 R CB -0.364 29.986 30.300 0.084 0.000 0.862 202 R HN 0.313 nan 8.270 nan 0.000 0.436 203 L N 0.979 122.271 121.223 0.116 0.000 2.012 203 L HA -0.230 3.649 4.340 -0.770 0.000 0.210 203 L C 1.984 178.940 176.870 0.144 0.000 1.073 203 L CA 1.516 56.467 54.840 0.186 0.000 0.748 203 L CB -0.509 41.644 42.059 0.156 0.000 0.891 203 L HN 0.256 nan 8.230 nan 0.000 0.431 204 D N -0.153 120.292 120.400 0.075 0.000 2.123 204 D HA -0.154 4.024 4.640 -0.770 0.000 0.196 204 D C 2.071 178.373 176.300 0.003 0.000 0.992 204 D CA 1.645 55.663 54.000 0.030 0.000 0.833 204 D CB -0.336 40.479 40.800 0.026 0.000 0.954 204 D HN 0.393 nan 8.370 nan 0.000 0.455 205 G N 0.013 108.826 108.800 0.021 0.000 2.426 205 G HA2 -0.163 3.335 3.960 -0.770 0.000 0.214 205 G HA3 -0.163 3.335 3.960 -0.770 0.000 0.214 205 G C 1.698 176.616 174.900 0.031 0.000 1.156 205 G CA 1.393 46.501 45.100 0.014 0.000 0.802 205 G HN 0.398 nan 8.290 nan 0.000 0.534 206 T N -0.634 113.952 114.554 0.054 0.000 2.867 206 T HA -0.012 3.876 4.350 -0.770 0.000 0.268 206 T C 2.114 176.751 174.700 -0.105 0.000 1.057 206 T CA 1.570 63.731 62.100 0.102 0.000 1.136 206 T CB -0.114 68.903 68.868 0.249 0.000 0.874 206 T HN 0.334 nan 8.240 nan 0.000 0.466 207 K N 1.102 121.244 120.400 -0.429 0.000 2.002 207 K HA -0.172 3.686 4.320 -0.770 0.000 0.209 207 K C 1.942 178.361 176.600 -0.303 0.000 1.048 207 K CA 1.875 57.628 56.287 -0.890 0.000 0.930 207 K CB -0.287 31.860 32.500 -0.589 0.000 0.714 207 K HN 0.219 nan 8.250 nan 0.000 0.438 208 D N -0.298 120.030 120.400 -0.119 0.000 2.123 208 D HA -0.206 3.973 4.640 -0.770 0.000 0.196 208 D C 1.721 178.021 176.300 -0.001 0.000 0.992 208 D CA 1.169 55.145 54.000 -0.040 0.000 0.833 208 D CB -0.391 40.405 40.800 -0.007 0.000 0.954 208 D HN 0.313 nan 8.370 nan 0.000 0.455 209 Y N -0.016 120.246 120.300 -0.064 0.000 2.181 209 Y HA -0.208 3.880 4.550 -0.769 0.000 0.288 209 Y C 2.198 178.093 175.900 -0.008 0.000 1.146 209 Y CA 1.245 59.324 58.100 -0.035 0.000 1.164 209 Y CB -0.389 38.063 38.460 -0.012 0.000 0.982 209 Y HN -0.069 nan 8.280 nan 0.000 0.515 210 F N 0.982 120.905 119.950 -0.045 0.000 2.134 210 F HA -0.178 3.890 4.527 -0.765 0.000 0.299 210 F C 2.145 177.866 175.800 -0.132 0.000 1.097 210 F CA 2.072 60.030 58.000 -0.069 0.000 1.264 210 F CB -0.239 38.746 39.000 -0.026 0.000 1.001 210 F HN 0.069 nan 8.300 nan 0.000 0.479 211 E N -0.099 120.052 120.200 -0.082 0.000 2.153 211 E HA -0.218 3.670 4.350 -0.770 0.000 0.194 211 E C 2.011 178.481 176.600 -0.216 0.000 0.988 211 E CA 1.516 57.834 56.400 -0.136 0.000 0.811 211 E CB -0.137 29.534 29.700 -0.050 0.000 0.746 211 E HN 0.591 nan 8.360 nan 0.000 0.466 212 E N -0.632 119.421 120.200 -0.245 0.000 2.112 212 E HA -0.095 3.794 4.350 -0.770 0.000 0.190 212 E C 1.868 178.261 176.600 -0.345 0.000 0.979 212 E CA 1.594 57.836 56.400 -0.265 0.000 0.814 212 E CB 0.245 29.791 29.700 -0.257 0.000 0.762 212 E HN 0.286 nan 8.360 nan 0.000 0.460 213 T N -4.643 109.620 114.554 -0.484 0.000 2.958 213 T HA 0.295 4.184 4.350 -0.770 0.000 0.256 213 T C 1.549 175.996 174.700 -0.421 0.000 0.983 213 T CA 0.315 62.135 62.100 -0.468 0.000 0.924 213 T CB 0.958 69.427 68.868 -0.666 0.000 1.136 213 T HN 0.221 nan 8.240 nan 0.000 0.506 214 G N 1.771 110.212 108.800 -0.598 0.000 2.168 214 G HA2 -0.272 3.226 3.960 -0.770 0.000 0.263 214 G HA3 -0.272 3.226 3.960 -0.770 0.000 0.263 214 G C -0.082 174.515 174.900 -0.506 0.000 0.977 214 G CA 0.548 45.183 45.100 -0.775 0.000 0.659 214 G HN 0.688 nan 8.290 nan 0.000 0.533 215 K N -0.539 119.722 120.400 -0.232 0.000 2.156 215 K HA 0.549 4.408 4.320 -0.770 0.000 0.254 215 K C 0.192 177.082 176.600 0.484 0.000 0.950 215 K CA -0.539 55.832 56.287 0.140 0.000 0.849 215 K CB 2.039 34.608 32.500 0.114 0.000 1.100 215 K HN 0.279 nan 8.250 nan 0.000 0.434 216 C N 3.820 123.360 119.300 0.400 0.000 2.394 216 C HA 0.146 4.144 4.460 -0.770 0.000 0.362 216 C C 2.115 177.252 174.990 0.245 0.000 1.268 216 C CA -0.723 58.510 59.018 0.358 0.000 1.828 216 C CB -1.566 26.300 27.740 0.210 0.000 2.442 216 C HN 1.079 nan 8.230 nan 0.000 0.549 217 C N 4.345 123.740 119.300 0.158 0.000 2.432 217 C HA -0.008 3.990 4.460 -0.770 0.000 0.280 217 C C 2.079 177.002 174.990 -0.111 0.000 1.353 217 C CA 0.612 59.549 59.018 -0.136 0.000 1.766 217 C CB -1.708 25.682 27.740 -0.584 0.000 1.924 217 C HN 0.897 nan 8.230 nan 0.000 0.509 218 L N -0.030 121.121 121.223 -0.119 0.000 2.375 218 L HA 0.011 3.889 4.340 -0.770 0.000 0.215 218 L C 2.657 179.320 176.870 -0.345 0.000 1.108 218 L CA 0.612 55.264 54.840 -0.313 0.000 0.830 218 L CB -0.483 41.193 42.059 -0.638 0.000 0.959 218 L HN 0.392 nan 8.230 nan 0.000 0.457 219 C N 0.250 119.498 119.300 -0.086 0.000 2.419 219 C HA -0.127 3.871 4.460 -0.770 0.000 0.283 219 C C 2.005 177.013 174.990 0.030 0.000 1.373 219 C CA 0.671 59.742 59.018 0.090 0.000 1.781 219 C CB -0.793 27.056 27.740 0.181 0.000 1.886 219 C HN 0.433 nan 8.230 nan 0.000 0.520 220 E N 0.280 120.477 120.200 -0.006 0.000 2.394 220 E HA 0.188 4.076 4.350 -0.770 0.000 0.191 220 E C 1.765 178.322 176.600 -0.072 0.000 1.044 220 E CA 0.049 56.429 56.400 -0.033 0.000 0.939 220 E CB 0.124 29.805 29.700 -0.032 0.000 1.089 220 E HN 0.618 nan 8.360 nan 0.000 0.456 221 A N 1.611 124.410 122.820 -0.035 0.000 1.917 221 A HA -0.278 3.581 4.320 -0.770 0.000 0.219 221 A C 1.974 179.548 177.584 -0.017 0.000 1.182 221 A CA 1.511 53.572 52.037 0.041 0.000 0.633 221 A CB -0.166 18.861 19.000 0.046 0.000 0.819 221 A HN 0.117 nan 8.150 nan 0.000 0.448 222 K N -0.117 120.259 120.400 -0.039 0.000 2.211 222 K HA -0.071 3.787 4.320 -0.770 0.000 0.203 222 K C 2.061 178.592 176.600 -0.116 0.000 1.050 222 K CA 1.418 57.672 56.287 -0.054 0.000 0.945 222 K CB -0.073 32.410 32.500 -0.028 0.000 0.732 222 K HN 0.685 nan 8.250 nan 0.000 0.451 223 S N -0.256 115.357 115.700 -0.145 0.000 2.511 223 S HA 0.135 4.143 4.470 -0.770 0.000 0.214 223 S C 1.579 175.985 174.600 -0.323 0.000 0.997 223 S CA -0.065 58.019 58.200 -0.194 0.000 0.908 223 S CB 0.357 63.477 63.200 -0.135 0.000 0.803 223 S HN 0.082 nan 8.310 nan 0.000 0.504 224 K N 0.072 120.229 120.400 -0.404 0.000 2.308 224 K HA 0.235 4.093 4.320 -0.770 0.000 0.197 224 K C 0.339 176.336 176.600 -1.005 0.000 1.049 224 K CA 0.450 56.322 56.287 -0.693 0.000 0.991 224 K CB 0.201 32.285 32.500 -0.694 0.000 0.836 224 K HN 0.494 nan 8.250 nan 0.000 0.500 225 H N -1.602 117.220 119.070 -0.413 0.000 2.896 225 H HA 0.243 4.338 4.556 -0.768 0.000 0.318 225 H C -0.858 174.070 175.328 -0.665 0.000 1.409 225 H CA -0.836 54.922 56.048 -0.483 0.000 1.328 225 H CB 0.697 30.308 29.762 -0.252 0.000 1.940 225 H HN -0.197 nan 8.280 nan 0.000 0.665 226 F N 0.881 120.893 119.950 0.103 0.000 2.313 226 F HA 0.201 4.266 4.527 -0.770 0.000 0.369 226 F C 0.384 176.198 175.800 0.025 0.000 1.109 226 F CA -0.705 57.315 58.000 0.034 0.000 1.132 226 F CB 0.678 39.679 39.000 0.002 0.000 1.291 226 F HN 0.003 nan 8.300 nan 0.000 0.496 227 V N 5.512 125.499 119.914 0.121 0.000 2.540 227 V HA -0.046 3.612 4.120 -0.770 0.000 0.297 227 V C 1.150 177.305 176.094 0.101 0.000 1.024 227 V CA 0.586 62.940 62.300 0.090 0.000 1.105 227 V CB 0.283 32.140 31.823 0.057 0.000 0.938 227 V HN 0.768 nan 8.190 nan 0.000 0.482 228 I N 2.079 122.704 120.570 0.090 0.000 2.726 228 I HA 0.200 3.908 4.170 -0.770 0.000 0.243 228 I C 0.665 176.825 176.117 0.073 0.000 1.082 228 I CA 0.803 62.152 61.300 0.081 0.000 1.447 228 I CB 0.250 38.299 38.000 0.082 0.000 1.250 228 I HN 0.589 nan 8.210 nan 0.000 0.453 229 D N -0.128 120.317 120.400 0.077 0.000 2.610 229 D HA 0.412 4.591 4.640 -0.770 0.000 0.271 229 D C -1.166 175.183 176.300 0.081 0.000 1.174 229 D CA -0.305 53.738 54.000 0.072 0.000 0.949 229 D CB 3.121 43.964 40.800 0.071 0.000 1.430 229 D HN 0.056 nan 8.370 nan 0.000 0.467 230 E N 0.058 120.304 120.200 0.078 0.000 2.352 230 E HA 0.463 4.351 4.350 -0.770 0.000 0.280 230 E C -1.349 175.302 176.600 0.086 0.000 0.930 230 E CA -0.529 55.922 56.400 0.085 0.000 0.765 230 E CB 1.641 31.376 29.700 0.057 0.000 1.219 230 E HN 0.423 nan 8.360 nan 0.000 0.434 231 S N 1.673 117.442 115.700 0.115 0.000 2.837 231 S HA 0.416 4.425 4.470 -0.770 0.000 0.314 231 S C 0.743 175.363 174.600 0.032 0.000 1.098 231 S CA -0.076 58.187 58.200 0.104 0.000 0.903 231 S CB 1.088 64.398 63.200 0.182 0.000 1.310 231 S HN 0.432 nan 8.310 nan 0.000 0.581 232 S N 0.849 116.534 115.700 -0.026 0.000 2.370 232 S HA -0.077 3.932 4.470 -0.770 0.000 0.226 232 S C 0.980 175.290 174.600 -0.483 0.000 1.033 232 S CA 1.252 59.283 58.200 -0.282 0.000 1.011 232 S CB -0.612 62.347 63.200 -0.401 0.000 0.852 232 S HN 0.759 nan 8.310 nan 0.000 0.457 233 H N -1.537 117.558 119.070 0.041 0.000 2.923 233 H HA 0.433 4.531 4.556 -0.763 0.000 0.268 233 H C -0.805 174.159 175.328 -0.606 0.000 1.148 233 H CA -0.099 55.801 56.048 -0.247 0.000 1.146 233 H CB 0.377 29.946 29.762 -0.322 0.000 1.607 233 H HN 0.282 nan 8.280 nan 0.000 0.566 234 F N -0.008 120.011 119.950 0.116 0.000 2.626 234 F HA 0.446 4.498 4.527 -0.793 0.000 0.311 234 F C -0.454 175.381 175.800 0.059 0.000 1.088 234 F CA -1.181 56.870 58.000 0.084 0.000 0.949 234 F CB 2.476 41.534 39.000 0.096 0.000 1.322 234 F HN -0.290 nan 8.300 nan 0.000 0.461 235 V N 1.778 121.832 119.914 0.234 0.000 2.709 235 V HA 0.751 4.409 4.120 -0.770 0.000 0.308 235 V C -1.069 175.121 176.094 0.160 0.000 1.062 235 V CA -0.424 61.967 62.300 0.150 0.000 0.901 235 V CB 2.030 33.907 31.823 0.090 0.000 1.003 235 V HN 0.851 nan 8.190 nan 0.000 0.425 236 S N 6.285 122.066 115.700 0.135 0.000 2.475 236 S HA 0.897 4.905 4.470 -0.770 0.000 0.298 236 S C -0.562 174.101 174.600 0.104 0.000 1.119 236 S CA -0.143 58.137 58.200 0.133 0.000 1.085 236 S CB 1.523 64.795 63.200 0.120 0.000 1.028 236 S HN 1.890 nan 8.310 nan 0.000 0.489 237 V N -0.893 119.075 119.914 0.090 0.000 3.078 237 V HA 0.968 4.626 4.120 -0.770 0.000 0.311 237 V C -0.260 175.820 176.094 -0.022 0.000 1.138 237 V CA -1.128 61.197 62.300 0.042 0.000 1.007 237 V CB 1.267 33.094 31.823 0.007 0.000 1.045 237 V HN 1.363 nan 8.190 nan 0.000 0.432 238 A N 3.687 126.515 122.820 0.013 0.000 2.279 238 A HA 0.840 4.698 4.320 -0.770 0.000 0.306 238 A C -2.509 175.027 177.584 -0.081 0.000 1.300 238 A CA -1.670 50.342 52.037 -0.043 0.000 0.925 238 A CB -0.116 18.886 19.000 0.003 0.000 1.152 238 A HN 0.775 nan 8.150 nan 0.000 0.544 239 P HA 0.086 nan 4.420 nan 0.000 0.271 239 P C 0.654 177.949 177.300 -0.009 0.000 1.218 239 P CA -0.296 62.413 63.100 -0.651 0.000 0.780 239 P CB 0.386 31.025 31.700 -1.768 0.000 0.901 240 F N 3.391 123.481 119.950 0.233 0.000 2.091 240 F HA -0.144 3.920 4.527 -0.771 0.000 0.299 240 F C 1.349 177.284 175.800 0.225 0.000 1.103 240 F CA 2.078 60.206 58.000 0.214 0.000 1.228 240 F CB -0.248 38.754 39.000 0.004 0.000 0.984 240 F HN 0.345 nan 8.300 nan 0.000 0.477 241 A N 0.097 123.041 122.820 0.208 0.000 3.106 241 A HA 0.709 4.567 4.320 -0.770 0.000 0.306 241 A C 0.343 177.993 177.584 0.109 0.000 1.192 241 A CA -0.010 52.158 52.037 0.219 0.000 0.994 241 A CB -1.340 17.807 19.000 0.246 0.000 1.107 241 A HN 0.395 nan 8.150 nan 0.000 0.585 242 A N -0.118 122.773 122.820 0.119 0.000 2.498 242 A HA 0.410 4.269 4.320 -0.770 0.000 0.239 242 A C 1.384 178.889 177.584 -0.133 0.000 1.068 242 A CA 0.740 52.756 52.037 -0.035 0.000 0.766 242 A CB -0.018 18.979 19.000 -0.005 0.000 1.003 242 A HN 0.493 nan 8.150 nan 0.000 0.497 243 T N 1.230 115.666 114.554 -0.196 0.000 2.812 243 T HA 0.023 3.911 4.350 -0.770 0.000 0.264 243 T C -0.033 174.299 174.700 -0.614 0.000 1.042 243 T CA 1.614 63.383 62.100 -0.552 0.000 1.140 243 T CB -0.305 68.005 68.868 -0.930 0.000 0.870 243 T HN 0.570 nan 8.240 nan 0.000 0.445 244 Y N 0.955 121.219 120.300 -0.061 0.000 2.468 244 Y HA 0.432 4.519 4.550 -0.771 0.000 0.342 244 Y C -2.455 173.476 175.900 0.052 0.000 1.021 244 Y CA -3.388 54.712 58.100 -0.000 0.000 1.079 244 Y CB 1.016 39.498 38.460 0.036 0.000 1.226 244 Y HN -0.136 nan 8.280 nan 0.000 0.460 245 P HA 0.071 nan 4.420 nan 0.000 0.271 245 P C -0.360 177.155 177.300 0.358 0.000 1.216 245 P CA 0.256 63.501 63.100 0.242 0.000 0.771 245 P CB 0.355 32.216 31.700 0.268 0.000 0.864 246 F N -1.946 118.066 119.950 0.103 0.000 2.914 246 F HA -0.215 3.849 4.527 -0.771 0.000 0.304 246 F C 0.966 176.825 175.800 0.100 0.000 0.712 246 F CA 1.006 59.058 58.000 0.086 0.000 1.211 246 F CB -1.879 37.166 39.000 0.075 0.000 1.515 246 F HN 0.358 nan 8.300 nan 0.000 0.350 247 E N 1.330 121.656 120.200 0.211 0.000 2.442 247 E HA 0.371 4.259 4.350 -0.770 0.000 0.262 247 E C -0.065 176.599 176.600 0.106 0.000 1.004 247 E CA 0.216 56.737 56.400 0.202 0.000 0.928 247 E CB 0.473 30.303 29.700 0.216 0.000 0.937 247 E HN 0.380 nan 8.360 nan 0.000 0.446 248 I N 4.047 124.725 120.570 0.180 0.000 2.582 248 I HA 0.287 3.995 4.170 -0.770 0.000 0.292 248 I C -0.983 175.361 176.117 0.378 0.000 1.066 248 I CA -0.926 60.467 61.300 0.154 0.000 1.053 248 I CB 1.206 39.298 38.000 0.153 0.000 1.241 248 I HN 0.486 nan 8.210 nan 0.000 0.421 249 W N 6.265 127.606 121.300 0.069 0.000 2.551 249 W HA 0.586 4.792 4.660 -0.756 0.000 0.330 249 W C -0.377 176.200 176.519 0.096 0.000 1.063 249 W CA -1.092 56.318 57.345 0.109 0.000 1.222 249 W CB 0.964 30.381 29.460 -0.072 0.000 1.349 249 W HN 0.136 nan 8.180 nan 0.000 0.536 250 I N 4.810 125.608 120.570 0.379 0.000 2.355 250 I HA 0.347 4.055 4.170 -0.770 0.000 0.288 250 I C -0.424 175.834 176.117 0.234 0.000 0.999 250 I CA -0.716 60.733 61.300 0.248 0.000 1.163 250 I CB 0.794 38.879 38.000 0.142 0.000 1.316 250 I HN 0.086 nan 8.210 nan 0.000 0.454 251 I N 8.410 129.110 120.570 0.216 0.000 2.418 251 I HA 0.353 4.061 4.170 -0.770 0.000 0.287 251 I C -2.294 173.894 176.117 0.118 0.000 1.008 251 I CA -2.211 59.152 61.300 0.104 0.000 1.104 251 I CB 1.986 40.006 38.000 0.034 0.000 1.264 251 I HN 0.259 nan 8.210 nan 0.000 0.438 252 P HA 0.047 nan 4.420 nan 0.000 0.265 252 P C -0.207 177.042 177.300 -0.085 0.000 1.193 252 P CA -0.026 62.864 63.100 -0.350 0.000 0.765 252 P CB 0.900 32.315 31.700 -0.476 0.000 0.823 253 K N 0.756 121.045 120.400 -0.184 0.000 2.305 253 K HA 0.034 3.893 4.320 -0.770 0.000 0.199 253 K C 0.406 177.016 176.600 0.016 0.000 1.047 253 K CA 0.555 56.828 56.287 -0.024 0.000 0.976 253 K CB 0.099 32.576 32.500 -0.038 0.000 0.765 253 K HN 0.554 nan 8.250 nan 0.000 0.474 254 D N 0.868 121.223 120.400 -0.076 0.000 2.304 254 D HA -0.008 4.171 4.640 -0.770 0.000 0.247 254 D C -0.342 175.872 176.300 -0.144 0.000 1.089 254 D CA -0.093 53.871 54.000 -0.059 0.000 0.910 254 D CB 0.869 41.616 40.800 -0.089 0.000 1.199 254 D HN 0.066 nan 8.370 nan 0.000 0.426 255 H N 0.270 119.236 119.070 -0.173 0.000 3.015 255 H HA 0.215 4.317 4.556 -0.757 0.000 0.268 255 H C -0.872 174.252 175.328 -0.341 0.000 1.113 255 H CA 0.145 55.995 56.048 -0.329 0.000 1.479 255 H CB 0.217 29.927 29.762 -0.087 0.000 1.493 255 H HN 0.044 nan 8.280 nan 0.000 0.486 256 S N 3.393 118.559 115.700 -0.890 0.000 2.707 256 S HA 0.245 4.254 4.470 -0.770 0.000 0.303 256 S C 0.614 175.024 174.600 -0.317 0.000 1.132 256 S CA -0.544 57.407 58.200 -0.415 0.000 1.046 256 S CB 1.056 64.209 63.200 -0.078 0.000 1.004 256 S HN 0.710 nan 8.310 nan 0.000 0.483 257 S N 3.176 118.693 115.700 -0.306 0.000 2.387 257 S HA 0.049 4.057 4.470 -0.770 0.000 0.226 257 S C -0.040 174.387 174.600 -0.288 0.000 1.026 257 S CA 1.054 59.059 58.200 -0.325 0.000 0.972 257 S CB -0.260 62.658 63.200 -0.471 0.000 0.814 257 S HN 0.874 nan 8.310 nan 0.000 0.477 258 H N -0.920 118.211 119.070 0.103 0.000 2.489 258 H HA 0.359 4.434 4.556 -0.800 0.000 0.343 258 H C 0.355 175.455 175.328 -0.380 0.000 1.086 258 H CA -0.900 55.084 56.048 -0.107 0.000 1.198 258 H CB 0.713 30.191 29.762 -0.473 0.000 1.490 258 H HN 0.040 nan 8.280 nan 0.000 0.504 259 F N 3.074 122.541 119.950 -0.805 0.000 2.120 259 F HA -0.296 4.130 4.527 -0.169 0.000 0.300 259 F C 2.455 177.857 175.800 -0.664 0.000 1.095 259 F CA 2.102 59.234 58.000 -1.447 0.000 1.249 259 F CB -0.067 38.237 39.000 -1.161 0.000 0.995 259 F HN 0.795 nan 8.300 nan 0.000 0.480 260 H N -2.150 116.647 119.070 -0.455 0.000 2.559 260 H HA -0.077 3.941 4.556 -0.896 0.000 0.273 260 H C 1.229 176.264 175.328 -0.489 0.000 1.000 260 H CA 1.349 57.102 56.048 -0.492 0.000 1.195 260 H CB -1.250 28.352 29.762 -0.267 0.000 1.368 260 H HN 0.496 nan 8.280 nan 0.000 0.592 261 H N 0.347 119.097 119.070 -0.534 0.000 2.555 261 H HA 0.085 4.201 4.556 -0.734 0.000 0.269 261 H C 0.667 175.866 175.328 -0.216 0.000 0.988 261 H CA -0.181 55.696 56.048 -0.284 0.000 1.178 261 H CB 0.106 29.739 29.762 -0.215 0.000 1.373 261 H HN 0.130 nan 8.280 nan 0.000 0.588 262 L N 2.837 123.904 121.223 -0.260 0.000 2.693 262 L HA -0.120 3.758 4.340 -0.770 0.000 0.292 262 L C 0.282 177.081 176.870 -0.118 0.000 1.243 262 L CA 0.352 55.068 54.840 -0.206 0.000 0.903 262 L CB 0.232 41.986 42.059 -0.508 0.000 1.160 262 L HN 0.347 nan 8.230 nan 0.000 0.496 263 D N 1.716 122.087 120.400 -0.047 0.000 2.592 263 D HA 0.228 4.406 4.640 -0.770 0.000 0.259 263 D C 0.335 176.626 176.300 -0.015 0.000 1.144 263 D CA -0.440 53.539 54.000 -0.036 0.000 1.080 263 D CB 0.392 41.173 40.800 -0.031 0.000 1.225 263 D HN 0.461 nan 8.370 nan 0.000 0.619 264 D N -0.615 119.780 120.400 -0.009 0.000 2.144 264 D HA -0.091 4.088 4.640 -0.770 0.000 0.199 264 D C 2.019 178.340 176.300 0.035 0.000 0.984 264 D CA 0.779 54.783 54.000 0.007 0.000 0.834 264 D CB -0.110 40.692 40.800 0.005 0.000 0.955 264 D HN 0.182 nan 8.370 nan 0.000 0.465 265 V N 1.032 120.969 119.914 0.039 0.000 2.270 265 V HA -0.227 3.431 4.120 -0.770 0.000 0.245 265 V C 2.333 178.513 176.094 0.144 0.000 1.043 265 V CA 1.605 63.953 62.300 0.081 0.000 1.014 265 V CB -0.262 31.607 31.823 0.075 0.000 0.645 265 V HN 0.156 nan 8.190 nan 0.000 0.447 266 K N -0.065 120.410 120.400 0.124 0.000 2.147 266 K HA -0.137 3.722 4.320 -0.770 0.000 0.205 266 K C 2.249 179.018 176.600 0.282 0.000 1.049 266 K CA 1.338 57.801 56.287 0.294 0.000 0.936 266 K CB -0.396 32.243 32.500 0.231 0.000 0.722 266 K HN 0.488 nan 8.250 nan 0.000 0.446 267 A N 0.987 123.887 122.820 0.134 0.000 1.908 267 A HA -0.148 3.710 4.320 -0.770 0.000 0.218 267 A C 2.347 179.967 177.584 0.061 0.000 1.181 267 A CA 1.648 53.726 52.037 0.069 0.000 0.627 267 A CB -0.615 18.399 19.000 0.023 0.000 0.818 267 A HN 0.081 nan 8.150 nan 0.000 0.445 268 V N 0.130 120.093 119.914 0.081 0.000 2.379 268 V HA -0.205 3.454 4.120 -0.770 0.000 0.245 268 V C 2.280 178.428 176.094 0.091 0.000 1.044 268 V CA 2.228 64.570 62.300 0.070 0.000 1.036 268 V CB -0.897 30.967 31.823 0.068 0.000 0.664 268 V HN 0.679 nan 8.190 nan 0.000 0.453 269 D N 0.154 120.653 120.400 0.166 0.000 2.116 269 D HA -0.220 3.958 4.640 -0.770 0.000 0.193 269 D C 1.964 178.348 176.300 0.141 0.000 0.998 269 D CA 1.495 55.631 54.000 0.227 0.000 0.836 269 D CB -0.137 40.923 40.800 0.434 0.000 0.951 269 D HN 0.278 nan 8.370 nan 0.000 0.449 270 L N 0.119 121.330 121.223 -0.020 0.000 2.046 270 L HA 0.097 3.975 4.340 -0.770 0.000 0.208 270 L C 2.267 179.040 176.870 -0.161 0.000 1.077 270 L CA 2.256 56.850 54.840 -0.410 0.000 0.747 270 L CB -1.131 40.505 42.059 -0.705 0.000 0.896 270 L HN 0.164 nan 8.230 nan 0.000 0.432 271 G N -0.820 107.944 108.800 -0.059 0.000 2.513 271 G HA2 -0.307 3.191 3.960 -0.770 0.000 0.219 271 G HA3 -0.307 3.191 3.960 -0.770 0.000 0.219 271 G C 1.498 176.393 174.900 -0.008 0.000 1.160 271 G CA 0.777 45.864 45.100 -0.022 0.000 0.767 271 G HN 0.606 nan 8.290 nan 0.000 0.571 272 G N 0.341 109.148 108.800 0.012 0.000 2.402 272 G HA2 -0.055 3.443 3.960 -0.770 0.000 0.216 272 G HA3 -0.055 3.443 3.960 -0.770 0.000 0.216 272 G C 1.725 176.639 174.900 0.023 0.000 1.162 272 G CA 0.911 46.027 45.100 0.026 0.000 0.777 272 G HN 0.377 nan 8.290 nan 0.000 0.539 273 L N 0.190 121.425 121.223 0.019 0.000 2.093 273 L HA 0.110 3.988 4.340 -0.770 0.000 0.208 273 L C 2.499 179.369 176.870 -0.001 0.000 1.085 273 L CA 1.300 56.155 54.840 0.025 0.000 0.755 273 L CB -0.512 41.580 42.059 0.055 0.000 0.904 273 L HN 0.217 nan 8.230 nan 0.000 0.435 274 L N -0.319 120.880 121.223 -0.040 0.000 2.027 274 L HA -0.185 3.693 4.340 -0.770 0.000 0.206 274 L C 2.532 179.390 176.870 -0.021 0.000 1.074 274 L CA 1.945 56.754 54.840 -0.053 0.000 0.745 274 L CB -0.930 41.069 42.059 -0.101 0.000 0.898 274 L HN 0.311 nan 8.230 nan 0.000 0.433 275 K N -0.737 119.663 120.400 -0.001 0.000 2.044 275 K HA -0.260 3.599 4.320 -0.770 0.000 0.210 275 K C 2.200 178.809 176.600 0.015 0.000 1.049 275 K CA 2.195 58.492 56.287 0.016 0.000 0.927 275 K CB -0.449 32.065 32.500 0.022 0.000 0.713 275 K HN 0.339 nan 8.250 nan 0.000 0.443 276 L N 1.047 122.281 121.223 0.019 0.000 2.012 276 L HA -0.205 3.674 4.340 -0.770 0.000 0.210 276 L C 2.252 179.136 176.870 0.024 0.000 1.073 276 L CA 1.734 56.590 54.840 0.026 0.000 0.748 276 L CB -0.392 41.688 42.059 0.035 0.000 0.891 276 L HN 0.267 nan 8.230 nan 0.000 0.431 277 M N -1.127 118.485 119.600 0.020 0.000 2.132 277 M HA -0.166 3.852 4.480 -0.770 0.000 0.263 277 M C 2.397 178.690 176.300 -0.012 0.000 1.065 277 M CA 1.628 56.940 55.300 0.020 0.000 1.122 277 M CB -1.255 31.361 32.600 0.028 0.000 1.365 277 M HN 0.297 nan 8.290 nan 0.000 0.411 278 L N -0.225 120.969 121.223 -0.049 0.000 2.046 278 L HA -0.253 3.625 4.340 -0.770 0.000 0.208 278 L C 2.654 179.508 176.870 -0.026 0.000 1.077 278 L CA 1.343 56.122 54.840 -0.101 0.000 0.747 278 L CB -0.628 41.366 42.059 -0.109 0.000 0.896 278 L HN 0.412 nan 8.230 nan 0.000 0.432 279 Q N -0.298 119.505 119.800 0.005 0.000 2.119 279 Q HA -0.189 3.689 4.340 -0.770 0.000 0.201 279 Q C 2.230 178.244 176.000 0.023 0.000 0.972 279 Q CA 1.138 56.954 55.803 0.022 0.000 0.847 279 Q CB 0.006 28.760 28.738 0.026 0.000 0.903 279 Q HN 0.455 nan 8.270 nan 0.000 0.433 280 K N 0.571 120.987 120.400 0.026 0.000 2.057 280 K HA -0.115 3.744 4.320 -0.770 0.000 0.207 280 K C 2.068 178.688 176.600 0.033 0.000 1.049 280 K CA 0.980 57.289 56.287 0.037 0.000 0.931 280 K CB -0.110 32.422 32.500 0.053 0.000 0.714 280 K HN 0.175 nan 8.250 nan 0.000 0.440 281 I N 1.098 121.685 120.570 0.027 0.000 2.127 281 I HA -0.320 3.388 4.170 -0.770 0.000 0.241 281 I C 2.515 178.631 176.117 -0.001 0.000 1.075 281 I CA 1.355 62.663 61.300 0.013 0.000 1.334 281 I CB -0.390 37.614 38.000 0.008 0.000 1.040 281 I HN 0.152 nan 8.210 nan 0.000 0.405 282 A N 0.392 123.223 122.820 0.019 0.000 1.908 282 A HA -0.282 3.576 4.320 -0.770 0.000 0.218 282 A C 2.338 179.928 177.584 0.012 0.000 1.181 282 A CA 2.165 54.219 52.037 0.029 0.000 0.627 282 A CB -0.516 18.513 19.000 0.048 0.000 0.818 282 A HN 0.375 nan 8.150 nan 0.000 0.445 283 K N -1.079 119.328 120.400 0.011 0.000 1.991 283 K HA -0.181 3.677 4.320 -0.770 0.000 0.207 283 K C 2.357 178.952 176.600 -0.008 0.000 1.045 283 K CA 1.594 57.885 56.287 0.007 0.000 0.937 283 K CB -0.226 32.283 32.500 0.015 0.000 0.720 283 K HN 0.343 nan 8.250 nan 0.000 0.438 284 Q N 0.640 120.431 119.800 -0.014 0.000 2.124 284 Q HA -0.053 3.825 4.340 -0.770 0.000 0.202 284 Q C 1.264 177.202 176.000 -0.103 0.000 0.977 284 Q CA 1.658 57.436 55.803 -0.041 0.000 0.850 284 Q CB 0.109 28.832 28.738 -0.025 0.000 0.901 284 Q HN 0.434 nan 8.270 nan 0.000 0.429 285 L N 0.010 121.163 121.223 -0.117 0.000 2.857 285 L HA 0.254 4.132 4.340 -0.770 0.000 0.249 285 L C -0.417 176.405 176.870 -0.080 0.000 1.172 285 L CA -0.247 54.496 54.840 -0.162 0.000 0.980 285 L CB 0.104 42.026 42.059 -0.228 0.000 1.299 285 L HN 0.177 nan 8.230 nan 0.000 0.535 286 N N 1.356 120.030 118.700 -0.044 0.000 2.771 286 N HA -0.221 4.057 4.740 -0.770 0.000 0.249 286 N C -0.126 175.382 175.510 -0.003 0.000 1.069 286 N CA 0.983 54.022 53.050 -0.019 0.000 0.688 286 N CB -1.295 37.178 38.487 -0.022 0.000 0.928 286 N HN 0.382 nan 8.380 nan 0.000 0.551 287 D N -1.483 118.923 120.400 0.010 0.000 2.735 287 D HA -0.125 4.053 4.640 -0.770 0.000 0.235 287 D C -1.851 174.475 176.300 0.044 0.000 1.175 287 D CA 0.643 54.665 54.000 0.036 0.000 0.683 287 D CB 0.092 40.912 40.800 0.033 0.000 1.008 287 D HN 0.440 nan 8.370 nan 0.000 0.416 288 P HA 0.328 nan 4.420 nan 0.000 0.274 288 P C -2.561 174.792 177.300 0.089 0.000 1.246 288 P CA -1.072 62.057 63.100 0.050 0.000 0.795 288 P CB 0.224 31.945 31.700 0.036 0.000 1.006 289 P HA 0.181 nan 4.420 nan 0.000 0.272 289 P C -0.944 176.405 177.300 0.081 0.000 1.230 289 P CA 0.262 63.358 63.100 -0.006 0.000 0.788 289 P CB 0.050 31.726 31.700 -0.040 0.000 0.949 290 Y N -1.737 118.564 120.300 0.002 0.000 2.655 290 Y HA 0.680 4.766 4.550 -0.774 0.000 0.336 290 Y C -1.295 174.602 175.900 -0.006 0.000 1.154 290 Y CA -1.326 56.781 58.100 0.011 0.000 1.055 290 Y CB 1.136 39.629 38.460 0.054 0.000 1.295 290 Y HN 0.213 nan 8.280 nan 0.000 0.465 291 N N 0.420 119.275 118.700 0.258 0.000 2.240 291 N HA 0.489 4.767 4.740 -0.770 0.000 0.302 291 N C -1.946 173.793 175.510 0.381 0.000 1.106 291 N CA -0.830 52.336 53.050 0.192 0.000 0.778 291 N CB 2.048 40.571 38.487 0.059 0.000 1.431 291 N HN 0.697 nan 8.380 nan 0.000 0.479 292 Y N -0.369 120.122 120.300 0.319 0.000 2.524 292 Y HA 0.884 4.971 4.550 -0.771 0.000 0.344 292 Y C -1.561 174.420 175.900 0.135 0.000 1.012 292 Y CA -1.541 56.688 58.100 0.215 0.000 1.068 292 Y CB 1.221 39.797 38.460 0.194 0.000 1.249 292 Y HN 0.339 nan 8.280 nan 0.000 0.468 293 M N 4.302 124.132 119.600 0.383 0.000 2.224 293 M HA 0.440 4.458 4.480 -0.770 0.000 0.281 293 M C -1.490 174.757 176.300 -0.089 0.000 1.025 293 M CA -0.429 54.929 55.300 0.096 0.000 0.954 293 M CB 2.123 34.707 32.600 -0.028 0.000 1.639 293 M HN 0.640 nan 8.290 nan 0.000 0.461 294 I N 3.854 124.301 120.570 -0.206 0.000 2.396 294 I HA 0.184 3.893 4.170 -0.770 0.000 0.289 294 I C -0.013 175.846 176.117 -0.430 0.000 1.056 294 I CA -0.304 60.817 61.300 -0.298 0.000 1.365 294 I CB 0.365 38.070 38.000 -0.492 0.000 1.407 294 I HN 0.497 nan 8.210 nan 0.000 0.509 295 H N 4.788 123.655 119.070 -0.337 0.000 2.552 295 H HA 0.373 4.468 4.556 -0.768 0.000 0.311 295 H C -0.022 175.298 175.328 -0.013 0.000 1.071 295 H CA -0.108 55.767 56.048 -0.288 0.000 1.307 295 H CB 1.835 31.083 29.762 -0.856 0.000 1.416 295 H HN 0.527 nan 8.280 nan 0.000 0.464 296 T N 1.037 115.733 114.554 0.236 0.000 2.654 296 T HA 0.297 4.185 4.350 -0.770 0.000 0.289 296 T C -0.456 174.437 174.700 0.322 0.000 1.062 296 T CA -0.685 61.557 62.100 0.237 0.000 1.041 296 T CB 1.373 70.269 68.868 0.047 0.000 1.417 296 T HN 0.591 nan 8.240 nan 0.000 0.510 297 S N 1.382 117.209 115.700 0.211 0.000 2.617 297 S HA 0.725 4.733 4.470 -0.770 0.000 0.283 297 S C -2.739 172.054 174.600 0.321 0.000 1.189 297 S CA -1.110 57.202 58.200 0.186 0.000 1.036 297 S CB 0.845 63.985 63.200 -0.099 0.000 1.014 297 S HN 0.463 nan 8.310 nan 0.000 0.522 298 P HA 0.163 nan 4.420 nan 0.000 0.270 298 P C 0.819 178.276 177.300 0.261 0.000 1.223 298 P CA -0.442 62.868 63.100 0.351 0.000 0.785 298 P CB 0.345 32.180 31.700 0.225 0.000 0.923 299 L N 0.902 122.253 121.223 0.214 0.000 2.191 299 L HA -0.135 3.743 4.340 -0.770 0.000 0.212 299 L C 1.390 178.352 176.870 0.154 0.000 1.103 299 L CA 1.668 56.608 54.840 0.165 0.000 0.769 299 L CB -0.491 41.633 42.059 0.108 0.000 0.908 299 L HN 0.426 nan 8.230 nan 0.000 0.438 300 K N -0.132 120.355 120.400 0.145 0.000 2.570 300 K HA 0.162 4.020 4.320 -0.770 0.000 0.210 300 K C 0.022 176.691 176.600 0.115 0.000 1.048 300 K CA -0.276 56.081 56.287 0.116 0.000 1.167 300 K CB 0.809 33.368 32.500 0.098 0.000 0.892 300 K HN -0.036 nan 8.250 nan 0.000 0.480 301 V N 2.801 122.800 119.914 0.143 0.000 2.694 301 V HA -0.062 3.597 4.120 -0.770 0.000 0.306 301 V C 0.520 176.662 176.094 0.080 0.000 1.054 301 V CA 0.399 62.764 62.300 0.107 0.000 1.161 301 V CB 0.650 32.539 31.823 0.109 0.000 0.916 301 V HN 0.528 nan 8.190 nan 0.000 0.490 302 T N 2.275 116.856 114.554 0.045 0.000 2.899 302 T HA 0.268 4.156 4.350 -0.770 0.000 0.284 302 T C 1.027 175.730 174.700 0.005 0.000 1.004 302 T CA 0.248 62.368 62.100 0.034 0.000 1.043 302 T CB 1.152 70.042 68.868 0.036 0.000 1.013 302 T HN 0.850 nan 8.240 nan 0.000 0.518 303 E N 0.679 120.886 120.200 0.012 0.000 2.118 303 E HA -0.199 3.689 4.350 -0.770 0.000 0.195 303 E C 1.989 178.565 176.600 -0.041 0.000 0.992 303 E CA 1.545 57.943 56.400 -0.004 0.000 0.804 303 E CB -0.293 29.415 29.700 0.013 0.000 0.741 303 E HN 0.806 nan 8.360 nan 0.000 0.458 304 S N -0.555 115.132 115.700 -0.022 0.000 2.515 304 S HA -0.083 3.926 4.470 -0.770 0.000 0.231 304 S C 1.695 176.222 174.600 -0.122 0.000 0.987 304 S CA 0.596 58.785 58.200 -0.018 0.000 0.936 304 S CB 0.051 63.280 63.200 0.050 0.000 0.766 304 S HN 0.316 nan 8.310 nan 0.000 0.528 305 Q N 0.345 120.018 119.800 -0.211 0.000 2.398 305 Q HA 0.297 4.175 4.340 -0.770 0.000 0.204 305 Q C 1.895 177.420 176.000 -0.791 0.000 0.932 305 Q CA 0.392 55.865 55.803 -0.550 0.000 0.916 305 Q CB -0.253 28.341 28.738 -0.240 0.000 1.024 305 Q HN 0.542 nan 8.270 nan 0.000 0.504 306 L N 0.842 121.826 121.223 -0.398 0.000 2.013 306 L HA -0.182 3.696 4.340 -0.770 0.000 0.212 306 L C -0.686 176.041 176.870 -0.238 0.000 1.073 306 L CA 1.378 56.065 54.840 -0.255 0.000 0.753 306 L CB -1.666 40.334 42.059 -0.099 0.000 0.890 306 L HN 0.144 nan 8.230 nan 0.000 0.432 307 P HA -0.187 nan 4.420 nan 0.000 0.221 307 P C 0.533 177.578 177.300 -0.426 0.000 1.145 307 P CA 1.402 64.252 63.100 -0.415 0.000 0.795 307 P CB -0.090 31.236 31.700 -0.623 0.000 0.775 308 Y N -4.711 115.391 120.300 -0.330 0.000 2.612 308 Y HA 0.495 4.585 4.550 -0.766 0.000 0.250 308 Y C -0.168 175.813 175.900 0.136 0.000 1.175 308 Y CA -0.693 57.354 58.100 -0.088 0.000 1.205 308 Y CB -0.773 37.599 38.460 -0.147 0.000 1.201 308 Y HN -0.357 nan 8.280 nan 0.000 0.532 309 T N 1.662 116.256 114.554 0.066 0.000 2.758 309 T HA 0.311 4.200 4.350 -0.770 0.000 0.285 309 T C -1.609 173.130 174.700 0.065 0.000 0.981 309 T CA -0.298 61.839 62.100 0.062 0.000 0.965 309 T CB 0.544 69.340 68.868 -0.121 0.000 0.927 309 T HN 0.529 nan 8.240 nan 0.000 0.448 310 H N 2.749 121.845 119.070 0.044 0.000 3.181 310 H HA 0.341 4.436 4.556 -0.768 0.000 0.331 310 H C -0.498 174.917 175.328 0.145 0.000 0.988 310 H CA -1.113 54.928 56.048 -0.012 0.000 1.449 310 H CB 0.829 30.636 29.762 0.075 0.000 1.749 310 H HN 0.740 nan 8.280 nan 0.000 0.501 311 W N 6.598 128.028 121.300 0.217 0.000 2.126 311 W HA 0.385 4.774 4.660 -0.451 0.000 0.346 311 W C -1.616 175.161 176.519 0.431 0.000 1.279 311 W CA -0.560 56.932 57.345 0.245 0.000 1.259 311 W CB -0.014 29.541 29.460 0.159 0.000 1.133 311 W HN 0.486 nan 8.180 nan 0.000 0.592 312 F N 1.092 121.220 119.950 0.297 0.000 2.713 312 F HA 0.678 4.751 4.527 -0.756 0.000 0.311 312 F C -2.369 173.600 175.800 0.282 0.000 1.141 312 F CA -1.860 56.133 58.000 -0.012 0.000 0.939 312 F CB 0.842 39.715 39.000 -0.212 0.000 1.325 312 F HN 0.373 nan 8.300 nan 0.000 0.453 313 L N 2.733 124.109 121.223 0.255 0.000 2.296 313 L HA 0.504 4.382 4.340 -0.770 0.000 0.286 313 L C -0.727 176.294 176.870 0.252 0.000 1.023 313 L CA -0.444 54.501 54.840 0.174 0.000 0.812 313 L CB 1.532 43.688 42.059 0.163 0.000 1.223 313 L HN 0.881 nan 8.230 nan 0.000 0.421 314 Q N 5.527 125.465 119.800 0.231 0.000 2.271 314 Q HA 0.535 4.413 4.340 -0.770 0.000 0.258 314 Q C -1.510 174.717 176.000 0.378 0.000 0.936 314 Q CA -0.623 55.429 55.803 0.416 0.000 0.909 314 Q CB 1.574 30.575 28.738 0.438 0.000 1.253 314 Q HN 0.677 nan 8.270 nan 0.000 0.440 315 I N 3.683 124.483 120.570 0.384 0.000 2.436 315 I HA 0.350 4.058 4.170 -0.770 0.000 0.289 315 I C -0.886 175.393 176.117 0.269 0.000 1.010 315 I CA -1.055 60.420 61.300 0.291 0.000 1.098 315 I CB 2.036 40.141 38.000 0.174 0.000 1.266 315 I HN 0.331 nan 8.210 nan 0.000 0.434 316 V N 7.853 127.899 119.914 0.221 0.000 2.325 316 V HA 0.311 3.969 4.120 -0.770 0.000 0.280 316 V C -2.190 173.978 176.094 0.123 0.000 1.016 316 V CA -1.697 60.674 62.300 0.118 0.000 0.818 316 V CB 1.449 33.198 31.823 -0.124 0.000 1.019 316 V HN 0.553 nan 8.190 nan 0.000 0.434 317 P HA 0.090 nan 4.420 nan 0.000 0.271 317 P C -0.604 176.746 177.300 0.083 0.000 1.216 317 P CA -0.238 62.952 63.100 0.149 0.000 0.776 317 P CB 0.790 32.567 31.700 0.129 0.000 0.881 318 Q N 3.020 122.863 119.800 0.071 0.000 2.423 318 Q HA 0.200 4.078 4.340 -0.770 0.000 0.235 318 Q C 0.169 176.191 176.000 0.036 0.000 1.100 318 Q CA 0.077 55.894 55.803 0.023 0.000 0.908 318 Q CB -0.130 28.613 28.738 0.007 0.000 1.312 318 Q HN 0.513 nan 8.270 nan 0.000 0.497 319 L N 0.736 121.992 121.223 0.055 0.000 2.609 319 L HA 0.212 4.090 4.340 -0.770 0.000 0.230 319 L C 0.587 177.500 176.870 0.071 0.000 1.064 319 L CA 0.107 54.985 54.840 0.063 0.000 0.873 319 L CB 0.449 42.562 42.059 0.090 0.000 1.139 319 L HN 0.418 nan 8.230 nan 0.000 0.490 320 S N -1.224 114.529 115.700 0.089 0.000 2.607 320 S HA 0.757 4.766 4.470 -0.770 0.000 0.273 320 S C -0.375 174.285 174.600 0.100 0.000 1.148 320 S CA -0.401 57.856 58.200 0.095 0.000 0.833 320 S CB 1.918 65.191 63.200 0.122 0.000 1.130 320 S HN 0.023 nan 8.310 nan 0.000 0.470 321 G N -0.268 108.584 108.800 0.087 0.000 2.613 321 G HA2 0.736 4.234 3.960 -0.770 0.000 0.303 321 G HA3 0.736 4.234 3.960 -0.770 0.000 0.303 321 G C -0.120 174.852 174.900 0.120 0.000 1.312 321 G CA -0.446 44.708 45.100 0.090 0.000 1.036 321 G HN 1.575 nan 8.290 nan 0.000 0.513 322 V N -2.596 117.385 119.914 0.111 0.000 3.193 322 V HA 1.018 4.676 4.120 -0.770 0.000 0.320 322 V C 0.594 176.718 176.094 0.050 0.000 1.112 322 V CA 0.050 62.410 62.300 0.100 0.000 1.026 322 V CB 1.215 33.096 31.823 0.097 0.000 1.128 322 V HN 1.215 nan 8.190 nan 0.000 0.452 323 G N -0.489 108.336 108.800 0.042 0.000 3.222 323 G HA2 0.545 4.043 3.960 -0.770 0.000 0.263 323 G HA3 0.545 4.043 3.960 -0.770 0.000 0.263 323 G C 0.661 175.573 174.900 0.019 0.000 1.312 323 G CA -0.246 44.872 45.100 0.030 0.000 0.934 323 G HN 1.247 nan 8.290 nan 0.000 0.577 324 G N -0.680 108.138 108.800 0.030 0.000 2.471 324 G HA2 -0.050 3.448 3.960 -0.770 0.000 0.219 324 G HA3 -0.050 3.448 3.960 -0.770 0.000 0.219 324 G C 1.416 176.330 174.900 0.022 0.000 1.125 324 G CA 1.161 46.270 45.100 0.015 0.000 0.775 324 G HN 0.335 nan 8.290 nan 0.000 0.548 325 F N 1.707 121.613 119.950 -0.073 0.000 2.113 325 F HA 0.028 4.093 4.527 -0.770 0.000 0.297 325 F C 2.487 178.200 175.800 -0.145 0.000 1.103 325 F CA 1.778 59.724 58.000 -0.091 0.000 1.248 325 F CB -0.023 38.928 39.000 -0.082 0.000 0.999 325 F HN 0.179 nan 8.300 nan 0.000 0.475 326 E N 0.818 120.869 120.200 -0.249 0.000 2.047 326 E HA -0.132 3.756 4.350 -0.770 0.000 0.191 326 E C 2.221 178.567 176.600 -0.424 0.000 0.987 326 E CA 1.807 57.898 56.400 -0.516 0.000 0.799 326 E CB -0.465 28.945 29.700 -0.483 0.000 0.752 326 E HN 0.493 nan 8.360 nan 0.000 0.449 327 I N 0.579 121.010 120.570 -0.233 0.000 2.208 327 I HA -0.220 3.488 4.170 -0.770 0.000 0.245 327 I C 2.390 178.402 176.117 -0.175 0.000 1.097 327 I CA 1.415 62.620 61.300 -0.158 0.000 1.363 327 I CB -0.649 37.301 38.000 -0.084 0.000 1.051 327 I HN 0.195 nan 8.210 nan 0.000 0.413 328 G N 0.260 108.942 108.800 -0.198 0.000 2.421 328 G HA2 -0.257 3.241 3.960 -0.770 0.000 0.216 328 G HA3 -0.257 3.241 3.960 -0.770 0.000 0.216 328 G C 1.741 176.499 174.900 -0.237 0.000 1.171 328 G CA 1.649 46.639 45.100 -0.182 0.000 0.775 328 G HN 0.472 nan 8.290 nan 0.000 0.543 329 T N -3.759 110.551 114.554 -0.406 0.000 3.034 329 T HA 0.379 4.267 4.350 -0.770 0.000 0.248 329 T C 1.952 176.463 174.700 -0.316 0.000 1.040 329 T CA 1.023 62.880 62.100 -0.406 0.000 1.107 329 T CB 0.153 68.609 68.868 -0.687 0.000 0.932 329 T HN 1.449 nan 8.240 nan 0.000 0.474 330 G N 0.790 109.365 108.800 -0.374 0.000 2.143 330 G HA2 -0.250 3.248 3.960 -0.770 0.000 0.248 330 G HA3 -0.250 3.248 3.960 -0.770 0.000 0.248 330 G C 0.216 174.983 174.900 -0.221 0.000 0.991 330 G CA 0.028 44.976 45.100 -0.253 0.000 0.689 330 G HN 0.954 nan 8.290 nan 0.000 0.522 331 C N 0.660 119.724 119.300 -0.394 0.000 2.329 331 C HA 0.844 4.843 4.460 -0.770 0.000 0.329 331 C C 0.487 175.333 174.990 -0.240 0.000 1.275 331 C CA -1.264 57.649 59.018 -0.175 0.000 1.726 331 C CB -0.151 27.536 27.740 -0.089 0.000 2.291 331 C HN 0.317 nan 8.230 nan 0.000 0.514 332 Y N 4.152 124.447 120.300 -0.010 0.000 2.488 332 Y HA 0.681 4.771 4.550 -0.767 0.000 0.325 332 Y C 0.544 176.438 175.900 -0.010 0.000 1.204 332 Y CA -0.774 57.312 58.100 -0.023 0.000 1.229 332 Y CB 0.927 39.261 38.460 -0.210 0.000 1.274 332 Y HN 0.441 nan 8.280 nan 0.000 0.493 333 I N 2.191 122.833 120.570 0.120 0.000 2.418 333 I HA 0.243 3.951 4.170 -0.770 0.000 0.287 333 I C -0.870 175.192 176.117 -0.093 0.000 1.008 333 I CA -0.734 60.546 61.300 -0.034 0.000 1.104 333 I CB 1.399 39.376 38.000 -0.038 0.000 1.264 333 I HN 0.531 nan 8.210 nan 0.000 0.438 334 N N 8.653 127.193 118.700 -0.266 0.000 2.479 334 N HA 0.377 4.655 4.740 -0.770 0.000 0.261 334 N C -2.129 173.297 175.510 -0.140 0.000 0.979 334 N CA -2.164 50.726 53.050 -0.267 0.000 0.930 334 N CB 2.420 40.545 38.487 -0.604 0.000 1.172 334 N HN 0.243 nan 8.380 nan 0.000 0.499 335 P HA 0.052 nan 4.420 nan 0.000 0.245 335 P C -0.397 176.903 177.300 0.000 0.000 1.212 335 P CA 0.364 63.459 63.100 -0.008 0.000 0.774 335 P CB 0.563 32.286 31.700 0.038 0.000 0.999 336 V N 0.874 120.802 119.914 0.024 0.000 2.447 336 V HA 0.294 3.952 4.120 -0.770 0.000 0.292 336 V C 0.028 176.059 176.094 -0.104 0.000 1.021 336 V CA -0.913 61.371 62.300 -0.026 0.000 0.850 336 V CB 0.880 32.681 31.823 -0.036 0.000 1.005 336 V HN -0.143 nan 8.190 nan 0.000 0.426 337 F N 6.923 126.755 119.950 -0.196 0.000 2.607 337 F HA 0.143 4.208 4.527 -0.770 0.000 0.374 337 F C -0.523 174.974 175.800 -0.506 0.000 1.104 337 F CA -0.844 56.825 58.000 -0.552 0.000 1.296 337 F CB 0.750 39.421 39.000 -0.548 0.000 1.085 337 F HN 0.374 nan 8.300 nan 0.000 0.584 338 P HA -0.167 nan 4.420 nan 0.000 0.218 338 P C 0.965 177.940 177.300 -0.542 0.000 1.149 338 P CA 1.407 64.320 63.100 -0.312 0.000 0.817 338 P CB 0.197 31.844 31.700 -0.088 0.000 0.785 339 E N 0.444 120.055 120.200 -0.981 0.000 2.086 339 E HA -0.210 3.679 4.350 -0.770 0.000 0.200 339 E C 1.824 178.152 176.600 -0.453 0.000 1.012 339 E CA 1.864 57.672 56.400 -0.987 0.000 0.812 339 E CB -0.692 28.522 29.700 -0.809 0.000 0.743 339 E HN 0.341 nan 8.360 nan 0.000 0.453 340 D N -0.368 119.835 120.400 -0.327 0.000 2.149 340 D HA -0.081 4.097 4.640 -0.770 0.000 0.201 340 D C 2.055 178.216 176.300 -0.232 0.000 0.972 340 D CA 0.756 54.632 54.000 -0.208 0.000 0.835 340 D CB -0.217 40.508 40.800 -0.124 0.000 0.966 340 D HN 0.058 nan 8.370 nan 0.000 0.476 341 V N 1.673 121.368 119.914 -0.366 0.000 2.407 341 V HA -0.218 3.441 4.120 -0.770 0.000 0.248 341 V C 2.548 178.534 176.094 -0.179 0.000 1.055 341 V CA 1.811 63.823 62.300 -0.481 0.000 1.049 341 V CB -0.707 30.736 31.823 -0.635 0.000 0.662 341 V HN 0.175 nan 8.190 nan 0.000 0.455 342 A N -0.565 122.177 122.820 -0.132 0.000 1.897 342 A HA -0.182 3.677 4.320 -0.770 0.000 0.215 342 A C 2.359 179.943 177.584 0.000 0.000 1.181 342 A CA 1.774 53.801 52.037 -0.018 0.000 0.620 342 A CB -0.420 18.614 19.000 0.056 0.000 0.821 342 A HN 0.462 nan 8.150 nan 0.000 0.443 343 K N -0.113 120.265 120.400 -0.037 0.000 2.026 343 K HA -0.103 3.755 4.320 -0.770 0.000 0.208 343 K C 1.878 178.490 176.600 0.021 0.000 1.048 343 K CA 1.654 57.935 56.287 -0.011 0.000 0.929 343 K CB -0.289 32.188 32.500 -0.038 0.000 0.713 343 K HN 0.233 nan 8.250 nan 0.000 0.439 344 V N 1.425 121.360 119.914 0.034 0.000 2.343 344 V HA -0.275 3.383 4.120 -0.770 0.000 0.247 344 V C 2.439 178.598 176.094 0.109 0.000 1.051 344 V CA 1.539 63.895 62.300 0.094 0.000 1.036 344 V CB -0.272 31.660 31.823 0.182 0.000 0.654 344 V HN 0.406 nan 8.190 nan 0.000 0.451 345 M N -1.029 118.639 119.600 0.114 0.000 2.288 345 M HA -0.039 3.980 4.480 -0.770 0.000 0.266 345 M C 2.229 178.577 176.300 0.080 0.000 1.072 345 M CA 1.316 56.686 55.300 0.116 0.000 1.132 345 M CB -1.198 31.482 32.600 0.132 0.000 1.386 345 M HN 0.266 nan 8.290 nan 0.000 0.432 346 R N 0.401 120.940 120.500 0.065 0.000 2.105 346 R HA -0.135 3.743 4.340 -0.770 0.000 0.239 346 R C 1.550 177.879 176.300 0.048 0.000 1.135 346 R CA 0.977 57.109 56.100 0.054 0.000 0.967 346 R CB -0.060 30.267 30.300 0.046 0.000 0.861 346 R HN 0.333 nan 8.270 nan 0.000 0.442 347 E N 0.170 120.399 120.200 0.048 0.000 2.489 347 E HA 0.038 3.927 4.350 -0.770 0.000 0.193 347 E C -0.054 176.572 176.600 0.043 0.000 1.057 347 E CA 0.115 56.540 56.400 0.042 0.000 0.866 347 E CB 0.315 30.038 29.700 0.037 0.000 0.916 347 E HN 0.019 nan 8.360 nan 0.000 0.500 348 V N 2.788 122.733 119.914 0.051 0.000 2.521 348 V HA 0.038 3.696 4.120 -0.770 0.000 0.286 348 V C 0.535 176.651 176.094 0.038 0.000 1.034 348 V CA -0.128 62.200 62.300 0.046 0.000 1.045 348 V CB 0.741 32.596 31.823 0.054 0.000 0.974 348 V HN 0.128 nan 8.190 nan 0.000 0.480 349 S N 6.170 121.890 115.700 0.032 0.000 2.454 349 S HA 0.792 4.800 4.470 -0.770 0.000 0.306 349 S C -0.664 173.952 174.600 0.026 0.000 1.100 349 S CA -0.863 57.353 58.200 0.028 0.000 1.087 349 S CB 1.448 64.663 63.200 0.024 0.000 1.019 349 S HN 0.429 nan 8.310 nan 0.000 0.480 350 L N 0.000 121.238 121.223 0.025 0.000 2.949 350 L HA 0.000 3.878 4.340 -0.770 0.000 0.249 350 L CA 0.000 54.854 54.840 0.023 0.000 0.813 350 L CB 0.000 42.074 42.059 0.025 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502