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 2o3t_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VQVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.287 176.300 -0.022 0.000 0.893 45 R CA 0.000 56.028 56.100 -0.120 0.000 0.921 45 R CB 0.000 30.122 30.300 -0.296 0.000 0.687 46 W N 4.020 125.322 121.300 0.003 0.000 3.278 46 W HA 0.326 4.949 4.660 -0.063 0.000 0.308 46 W C 0.145 176.664 176.519 0.001 0.000 1.253 46 W CA -0.251 57.096 57.345 0.003 0.000 1.759 46 W CB 0.341 29.802 29.460 0.002 0.000 1.093 46 W HN 0.515 nan 8.180 nan 0.000 0.648 47 R N 0.859 121.143 120.500 -0.360 0.000 2.605 47 R HA 0.233 4.534 4.340 -0.064 0.000 0.291 47 R C -0.504 175.645 176.300 -0.252 0.000 1.226 47 R CA -0.586 55.379 56.100 -0.225 0.000 0.981 47 R CB 0.900 31.091 30.300 -0.181 0.000 1.215 47 R HN -0.130 nan 8.270 nan 0.000 0.428 48 Q N 1.801 121.516 119.800 -0.143 0.000 2.317 48 Q HA 0.195 4.497 4.340 -0.064 0.000 0.229 48 Q C 0.567 176.454 176.000 -0.189 0.000 0.984 48 Q CA -0.145 55.574 55.803 -0.140 0.000 0.911 48 Q CB 1.213 29.922 28.738 -0.049 0.000 1.217 48 Q HN 0.669 nan 8.270 nan 0.000 0.501 49 T N -0.125 114.263 114.554 -0.278 0.000 2.737 49 T HA -0.100 4.212 4.350 -0.064 0.000 0.265 49 T C 0.211 174.566 174.700 -0.575 0.000 1.038 49 T CA 1.281 63.052 62.100 -0.548 0.000 1.144 49 T CB -0.051 68.336 68.868 -0.803 0.000 0.866 49 T HN 0.461 nan 8.240 nan 0.000 0.434 50 W N -0.344 120.936 121.300 -0.033 0.000 2.671 50 W HA 0.518 5.145 4.660 -0.056 0.000 0.360 50 W C 1.284 177.793 176.519 -0.016 0.000 1.128 50 W CA -0.969 56.362 57.345 -0.023 0.000 1.184 50 W CB 1.083 30.525 29.460 -0.029 0.000 1.415 50 W HN -0.275 nan 8.180 nan 0.000 0.604 51 S N 0.081 115.952 115.700 0.285 0.000 2.524 51 S HA 0.143 4.575 4.470 -0.064 0.000 0.216 51 S C 0.599 175.270 174.600 0.118 0.000 0.987 51 S CA 0.063 58.355 58.200 0.153 0.000 0.909 51 S CB -0.167 63.108 63.200 0.125 0.000 0.781 51 S HN 0.529 nan 8.310 nan 0.000 0.521 52 G N 2.279 111.152 108.800 0.122 0.000 2.451 52 G HA2 0.514 4.436 3.960 -0.064 0.000 0.303 52 G HA3 0.514 4.436 3.960 -0.064 0.000 0.303 52 G C -3.034 171.902 174.900 0.060 0.000 1.166 52 G CA -1.611 43.527 45.100 0.064 0.000 0.884 52 G HN 0.029 nan 8.290 nan 0.000 0.514 53 P HA 0.132 nan 4.420 nan 0.000 0.266 53 P C 0.785 178.101 177.300 0.027 0.000 1.193 53 P CA 0.159 63.282 63.100 0.038 0.000 0.770 53 P CB 0.665 32.383 31.700 0.030 0.000 0.836 54 G N 1.407 110.238 108.800 0.052 0.000 2.588 54 G HA2 0.240 4.162 3.960 -0.064 0.000 0.278 54 G HA3 0.240 4.162 3.960 -0.064 0.000 0.278 54 G C -0.479 174.431 174.900 0.018 0.000 1.307 54 G CA -0.358 44.770 45.100 0.046 0.000 1.016 54 G HN 0.398 nan 8.290 nan 0.000 0.503 55 T N 1.065 115.596 114.554 -0.038 0.000 2.934 55 T HA 0.206 4.518 4.350 -0.064 0.000 0.306 55 T C 0.828 175.623 174.700 0.158 0.000 1.042 55 T CA 0.340 62.383 62.100 -0.096 0.000 1.145 55 T CB 0.234 68.866 68.868 -0.394 0.000 0.982 55 T HN 0.484 nan 8.240 nan 0.000 0.544 56 T N 4.571 119.216 114.554 0.153 0.000 2.933 56 T HA 0.074 4.386 4.350 -0.064 0.000 0.306 56 T C 0.792 175.714 174.700 0.370 0.000 1.045 56 T CA -0.252 62.000 62.100 0.253 0.000 1.143 56 T CB 0.057 69.100 68.868 0.291 0.000 1.003 56 T HN 0.601 nan 8.240 nan 0.000 0.540 57 K N 3.135 123.684 120.400 0.249 0.000 2.485 57 K HA 0.091 4.372 4.320 -0.064 0.000 0.277 57 K C 0.287 176.977 176.600 0.150 0.000 0.990 57 K CA -0.321 56.051 56.287 0.143 0.000 0.994 57 K CB 0.295 32.809 32.500 0.024 0.000 0.906 57 K HN 0.592 nan 8.250 nan 0.000 0.488 58 R N 0.726 121.278 120.500 0.086 0.000 3.641 58 R HA -0.246 4.056 4.340 -0.064 0.000 0.286 58 R C 0.473 176.836 176.300 0.105 0.000 1.153 58 R CA 0.723 56.859 56.100 0.060 0.000 0.775 58 R CB -2.321 27.967 30.300 -0.020 0.000 1.215 58 R HN 0.793 nan 8.270 nan 0.000 0.474 59 F N 1.794 121.812 119.950 0.114 0.000 2.063 59 F HA -0.161 4.322 4.527 -0.073 0.000 0.298 59 F C -0.625 175.008 175.800 -0.278 0.000 1.109 59 F CA 2.089 60.085 58.000 -0.006 0.000 1.212 59 F CB -0.714 38.353 39.000 0.112 0.000 0.973 59 F HN 0.048 nan 8.300 nan 0.000 0.480 60 P HA -0.163 nan 4.420 nan 0.000 0.215 60 P C 1.288 178.009 177.300 -0.965 0.000 1.157 60 P CA 2.162 64.559 63.100 -1.171 0.000 0.868 60 P CB -0.026 31.321 31.700 -0.588 0.000 0.788 61 E N -1.205 118.698 120.200 -0.496 0.000 2.110 61 E HA -0.118 4.194 4.350 -0.064 0.000 0.193 61 E C 1.980 178.380 176.600 -0.332 0.000 0.988 61 E CA 1.555 57.742 56.400 -0.354 0.000 0.804 61 E CB -1.221 28.361 29.700 -0.197 0.000 0.745 61 E HN 0.214 nan 8.360 nan 0.000 0.458 62 T N 0.098 114.455 114.554 -0.329 0.000 2.737 62 T HA -0.117 4.195 4.350 -0.064 0.000 0.265 62 T C 2.015 176.509 174.700 -0.343 0.000 1.038 62 T CA 1.222 63.162 62.100 -0.267 0.000 1.144 62 T CB -0.310 68.445 68.868 -0.188 0.000 0.866 62 T HN -0.029 nan 8.240 nan 0.000 0.434 63 V N 1.386 120.945 119.914 -0.593 0.000 2.295 63 V HA -0.112 3.970 4.120 -0.064 0.000 0.246 63 V C 2.428 178.341 176.094 -0.303 0.000 1.049 63 V CA 1.302 63.285 62.300 -0.529 0.000 1.024 63 V CB -0.683 30.631 31.823 -0.848 0.000 0.648 63 V HN 0.293 nan 8.190 nan 0.000 0.447 64 L N 0.547 121.528 121.223 -0.405 0.000 2.012 64 L HA -0.156 4.146 4.340 -0.064 0.000 0.210 64 L C 2.456 179.261 176.870 -0.108 0.000 1.073 64 L CA 2.408 57.111 54.840 -0.228 0.000 0.748 64 L CB -0.796 41.075 42.059 -0.314 0.000 0.891 64 L HN 0.258 nan 8.230 nan 0.000 0.431 65 A N -0.865 121.881 122.820 -0.125 0.000 1.898 65 A HA -0.190 4.092 4.320 -0.064 0.000 0.216 65 A C 2.394 180.002 177.584 0.039 0.000 1.181 65 A CA 1.550 53.561 52.037 -0.045 0.000 0.620 65 A CB -0.500 18.464 19.000 -0.060 0.000 0.819 65 A HN 0.448 nan 8.150 nan 0.000 0.442 66 R N -1.195 119.331 120.500 0.043 0.000 2.091 66 R HA -0.176 4.126 4.340 -0.064 0.000 0.238 66 R C 2.356 178.841 176.300 0.308 0.000 1.136 66 R CA 1.489 57.721 56.100 0.220 0.000 0.959 66 R CB -0.884 29.472 30.300 0.092 0.000 0.856 66 R HN 0.663 nan 8.270 nan 0.000 0.437 67 c N 0.255 118.952 118.600 0.163 0.000 2.429 67 c HA -0.064 4.468 4.570 -0.064 0.000 0.277 67 c C 2.612 176.790 174.090 0.148 0.000 1.262 67 c CA 0.664 57.086 56.329 0.155 0.000 1.733 67 c CB -0.714 41.853 42.510 0.096 0.000 2.010 67 c HN 0.296 nan 8.230 nan 0.000 0.483 68 V N 1.466 121.439 119.914 0.098 0.000 2.295 68 V HA -0.182 3.900 4.120 -0.064 0.000 0.246 68 V C 2.597 178.745 176.094 0.090 0.000 1.049 68 V CA 2.407 64.752 62.300 0.075 0.000 1.024 68 V CB -0.836 31.010 31.823 0.038 0.000 0.648 68 V HN 0.537 nan 8.190 nan 0.000 0.447 69 K N -0.014 120.458 120.400 0.120 0.000 2.002 69 K HA -0.228 4.054 4.320 -0.064 0.000 0.209 69 K C 2.129 178.767 176.600 0.065 0.000 1.048 69 K CA 1.932 58.282 56.287 0.104 0.000 0.930 69 K CB -0.921 31.682 32.500 0.172 0.000 0.714 69 K HN 0.484 nan 8.250 nan 0.000 0.438 70 Y N 1.283 121.571 120.300 -0.020 0.000 2.128 70 Y HA -0.280 4.235 4.550 -0.059 0.000 0.284 70 Y C 2.173 178.103 175.900 0.049 0.000 1.154 70 Y CA 2.923 60.958 58.100 -0.107 0.000 1.149 70 Y CB -0.638 37.694 38.460 -0.213 0.000 0.976 70 Y HN 0.386 nan 8.280 nan 0.000 0.505 71 T N -2.696 111.997 114.554 0.233 0.000 2.995 71 T HA -0.125 4.187 4.350 -0.064 0.000 0.269 71 T C 1.504 176.231 174.700 0.045 0.000 1.091 71 T CA 1.442 63.638 62.100 0.160 0.000 1.128 71 T CB -0.339 68.609 68.868 0.133 0.000 0.891 71 T HN 0.495 nan 8.240 nan 0.000 0.492 72 E N 0.740 120.942 120.200 0.005 0.000 2.072 72 E HA 0.061 4.373 4.350 -0.064 0.000 0.190 72 E C 2.025 178.563 176.600 -0.103 0.000 0.982 72 E CA 1.043 57.423 56.400 -0.033 0.000 0.803 72 E CB -0.188 29.495 29.700 -0.027 0.000 0.755 72 E HN 0.564 nan 8.360 nan 0.000 0.453 73 I N -0.233 120.213 120.570 -0.206 0.000 2.400 73 I HA -0.118 4.014 4.170 -0.064 0.000 0.248 73 I C 0.373 176.187 176.117 -0.504 0.000 1.109 73 I CA 0.637 61.702 61.300 -0.392 0.000 1.425 73 I CB 0.048 37.710 38.000 -0.564 0.000 1.094 73 I HN 0.005 nan 8.210 nan 0.000 0.425 74 H N 2.022 120.910 119.070 -0.304 0.000 2.641 74 H HA 0.161 4.683 4.556 -0.057 0.000 0.295 74 H C -1.643 173.641 175.328 -0.074 0.000 1.070 74 H CA -1.839 54.065 56.048 -0.241 0.000 1.257 74 H CB 0.615 30.102 29.762 -0.458 0.000 1.393 74 H HN -0.017 nan 8.280 nan 0.000 0.464 75 P HA -0.202 nan 4.420 nan 0.000 0.220 75 P C 1.171 178.539 177.300 0.113 0.000 1.148 75 P CA 1.023 64.158 63.100 0.058 0.000 0.803 75 P CB 0.548 32.265 31.700 0.027 0.000 0.782 76 E N -0.516 119.765 120.200 0.135 0.000 2.418 76 E HA -0.093 4.219 4.350 -0.064 0.000 0.197 76 E C 1.162 177.911 176.600 0.248 0.000 1.026 76 E CA 0.893 57.385 56.400 0.152 0.000 0.862 76 E CB -0.473 29.302 29.700 0.125 0.000 0.799 76 E HN 0.223 nan 8.360 nan 0.000 0.518 77 M N 1.207 120.959 119.600 0.253 0.000 2.405 77 M HA 0.175 4.617 4.480 -0.064 0.000 0.292 77 M C 1.625 178.024 176.300 0.166 0.000 1.111 77 M CA 0.075 55.513 55.300 0.231 0.000 0.979 77 M CB 0.094 32.857 32.600 0.272 0.000 1.426 77 M HN 0.157 nan 8.290 nan 0.000 0.509 78 R N 0.785 121.418 120.500 0.221 0.000 2.328 78 R HA -0.109 4.192 4.340 -0.064 0.000 0.207 78 R C 1.323 177.710 176.300 0.146 0.000 1.056 78 R CA 1.429 57.616 56.100 0.145 0.000 1.016 78 R CB -0.647 29.718 30.300 0.108 0.000 0.872 78 R HN 0.466 nan 8.270 nan 0.000 0.471 79 H N -0.908 118.196 119.070 0.056 0.000 2.705 79 H HA 0.235 4.753 4.556 -0.063 0.000 0.269 79 H C 0.170 175.528 175.328 0.051 0.000 0.998 79 H CA -0.440 55.636 56.048 0.046 0.000 1.193 79 H CB -0.322 29.463 29.762 0.039 0.000 1.485 79 H HN -0.073 nan 8.280 nan 0.000 0.521 80 V N 3.020 122.622 119.914 -0.521 0.000 2.694 80 V HA -0.086 3.995 4.120 -0.064 0.000 0.306 80 V C 0.569 176.602 176.094 -0.103 0.000 1.054 80 V CA 0.479 62.575 62.300 -0.340 0.000 1.161 80 V CB 0.943 32.629 31.823 -0.228 0.000 0.916 80 V HN 0.383 nan 8.190 nan 0.000 0.490 81 D N 3.673 124.042 120.400 -0.052 0.000 2.359 81 D HA 0.156 4.758 4.640 -0.064 0.000 0.230 81 D C 0.708 177.024 176.300 0.027 0.000 1.118 81 D CA -0.276 53.726 54.000 0.004 0.000 0.844 81 D CB 1.298 42.109 40.800 0.018 0.000 1.059 81 D HN 0.598 nan 8.370 nan 0.000 0.493 82 c N 2.906 121.531 118.600 0.041 0.000 2.446 82 c HA -0.091 4.441 4.570 -0.064 0.000 0.279 82 c C 2.360 176.515 174.090 0.108 0.000 1.366 82 c CA 0.270 56.639 56.329 0.068 0.000 1.763 82 c CB -0.526 42.019 42.510 0.058 0.000 1.929 82 c HN 0.678 nan 8.230 nan 0.000 0.509 83 Q N 1.558 121.415 119.800 0.095 0.000 2.084 83 Q HA -0.129 4.173 4.340 -0.064 0.000 0.202 83 Q C 2.260 178.339 176.000 0.132 0.000 0.978 83 Q CA 2.203 58.085 55.803 0.132 0.000 0.844 83 Q CB -0.435 28.357 28.738 0.091 0.000 0.898 83 Q HN 0.596 nan 8.270 nan 0.000 0.426 84 S N -0.861 114.887 115.700 0.081 0.000 2.368 84 S HA -0.120 4.312 4.470 -0.064 0.000 0.225 84 S C 1.922 176.561 174.600 0.064 0.000 1.030 84 S CA 1.194 59.426 58.200 0.053 0.000 0.999 84 S CB -0.388 62.832 63.200 0.033 0.000 0.844 84 S HN 0.261 nan 8.310 nan 0.000 0.459 85 V N 1.346 121.317 119.914 0.095 0.000 2.261 85 V HA -0.194 3.888 4.120 -0.064 0.000 0.246 85 V C 1.945 178.166 176.094 0.211 0.000 1.047 85 V CA 1.700 64.075 62.300 0.125 0.000 1.015 85 V CB -0.730 31.165 31.823 0.121 0.000 0.642 85 V HN 0.737 nan 8.190 nan 0.000 0.446 86 W N 1.218 122.547 121.300 0.048 0.000 2.338 86 W HA -0.218 4.400 4.660 -0.070 0.000 0.304 86 W C 2.087 178.640 176.519 0.057 0.000 1.212 86 W CA 1.890 59.255 57.345 0.033 0.000 1.264 86 W CB -0.212 29.222 29.460 -0.043 0.000 1.142 86 W HN 0.344 nan 8.180 nan 0.000 0.512 87 D N 0.700 121.000 120.400 -0.166 0.000 2.123 87 D HA -0.159 4.443 4.640 -0.064 0.000 0.196 87 D C 2.346 178.496 176.300 -0.251 0.000 0.992 87 D CA 2.090 55.920 54.000 -0.284 0.000 0.833 87 D CB -0.756 39.986 40.800 -0.097 0.000 0.954 87 D HN 0.211 nan 8.370 nan 0.000 0.455 88 A N -0.013 122.743 122.820 -0.108 0.000 1.929 88 A HA -0.119 4.163 4.320 -0.064 0.000 0.216 88 A C 2.015 179.583 177.584 -0.026 0.000 1.176 88 A CA 0.620 52.620 52.037 -0.060 0.000 0.628 88 A CB -0.680 18.315 19.000 -0.008 0.000 0.816 88 A HN 0.156 nan 8.150 nan 0.000 0.444 89 F N 0.789 120.632 119.950 -0.179 0.000 2.084 89 F HA -0.045 4.443 4.527 -0.065 0.000 0.296 89 F C 2.152 177.815 175.800 -0.228 0.000 1.111 89 F CA 1.630 59.572 58.000 -0.097 0.000 1.224 89 F CB -0.458 38.503 39.000 -0.065 0.000 0.991 89 F HN 0.110 nan 8.300 nan 0.000 0.471 90 K N -0.312 119.789 120.400 -0.499 0.000 2.074 90 K HA -0.185 4.097 4.320 -0.064 0.000 0.209 90 K C 2.250 178.503 176.600 -0.577 0.000 1.048 90 K CA 1.391 57.176 56.287 -0.836 0.000 0.926 90 K CB -1.035 30.813 32.500 -1.088 0.000 0.713 90 K HN 0.439 nan 8.250 nan 0.000 0.444 91 G N 0.736 109.321 108.800 -0.358 0.000 2.462 91 G HA2 -0.248 3.674 3.960 -0.064 0.000 0.220 91 G HA3 -0.248 3.674 3.960 -0.064 0.000 0.220 91 G C 1.512 176.295 174.900 -0.195 0.000 1.121 91 G CA 0.949 45.900 45.100 -0.248 0.000 0.758 91 G HN 0.375 nan 8.290 nan 0.000 0.559 92 A N 0.397 123.125 122.820 -0.153 0.000 1.969 92 A HA 0.208 4.490 4.320 -0.064 0.000 0.218 92 A C 1.957 179.498 177.584 -0.072 0.000 1.169 92 A CA 1.667 53.559 52.037 -0.241 0.000 0.635 92 A CB -0.317 18.300 19.000 -0.638 0.000 0.810 92 A HN 0.896 nan 8.150 nan 0.000 0.445 93 F N -3.250 116.650 119.950 -0.083 0.000 2.856 93 F HA 0.475 4.968 4.527 -0.057 0.000 0.338 93 F C 0.058 175.873 175.800 0.025 0.000 1.005 93 F CA -1.121 56.890 58.000 0.019 0.000 1.155 93 F CB 0.260 39.372 39.000 0.186 0.000 1.010 93 F HN -0.187 nan 8.300 nan 0.000 0.587 94 I N 2.713 122.888 120.570 -0.657 0.000 2.710 94 I HA 0.025 4.157 4.170 -0.064 0.000 0.286 94 I C 1.205 177.219 176.117 -0.172 0.000 1.181 94 I CA 0.625 61.659 61.300 -0.445 0.000 1.430 94 I CB 0.147 37.845 38.000 -0.504 0.000 1.367 94 I HN 0.556 nan 8.210 nan 0.000 0.577 95 S N 2.797 118.447 115.700 -0.084 0.000 3.261 95 S HA -0.189 4.243 4.470 -0.064 0.000 0.287 95 S C 0.306 174.940 174.600 0.056 0.000 1.281 95 S CA 0.983 59.152 58.200 -0.051 0.000 1.053 95 S CB -0.980 62.163 63.200 -0.096 0.000 1.251 95 S HN 0.699 nan 8.310 nan 0.000 0.659 96 K N 0.863 121.341 120.400 0.130 0.000 2.259 96 K HA 0.396 4.678 4.320 -0.064 0.000 0.249 96 K C -0.147 176.639 176.600 0.310 0.000 0.942 96 K CA -0.877 55.561 56.287 0.252 0.000 0.816 96 K CB 0.842 33.434 32.500 0.154 0.000 1.155 96 K HN 0.238 nan 8.250 nan 0.000 0.428 97 H N 4.537 123.767 119.070 0.266 0.000 2.929 97 H HA 0.040 4.557 4.556 -0.065 0.000 0.317 97 H C -1.822 173.547 175.328 0.067 0.000 1.031 97 H CA -1.368 54.770 56.048 0.151 0.000 1.466 97 H CB 1.156 30.871 29.762 -0.078 0.000 1.482 97 H HN 0.358 nan 8.280 nan 0.000 0.561 98 P HA -0.004 nan 4.420 nan 0.000 0.242 98 P C 0.478 177.710 177.300 -0.115 0.000 1.197 98 P CA 0.356 63.411 63.100 -0.076 0.000 0.765 98 P CB -0.077 31.468 31.700 -0.259 0.000 0.936 99 c N -0.482 118.216 118.600 0.164 0.000 2.778 99 c HA 0.283 4.815 4.570 -0.064 0.000 0.294 99 c C 0.988 175.076 174.090 -0.003 0.000 1.331 99 c CA 0.068 56.404 56.329 0.012 0.000 1.741 99 c CB -1.544 40.969 42.510 0.005 0.000 2.106 99 c HN 0.160 nan 8.230 nan 0.000 0.603 100 D N 0.690 121.121 120.400 0.052 0.000 2.908 100 D HA 0.236 4.838 4.640 -0.064 0.000 0.361 100 D C -0.100 176.221 176.300 0.034 0.000 1.416 100 D CA 0.031 54.029 54.000 -0.004 0.000 0.796 100 D CB -0.027 40.740 40.800 -0.054 0.000 1.185 100 D HN 0.074 nan 8.370 nan 0.000 0.451 101 I N 1.312 121.911 120.570 0.048 0.000 2.428 101 I HA 0.364 4.496 4.170 -0.064 0.000 0.296 101 I C 1.055 177.221 176.117 0.081 0.000 0.985 101 I CA -0.357 60.990 61.300 0.078 0.000 1.260 101 I CB 1.169 39.245 38.000 0.128 0.000 1.389 101 I HN 0.100 nan 8.210 nan 0.000 0.484 102 T N 0.577 115.181 114.554 0.083 0.000 2.916 102 T HA 0.413 4.725 4.350 -0.064 0.000 0.292 102 T C 0.741 175.525 174.700 0.140 0.000 1.064 102 T CA -0.721 61.431 62.100 0.086 0.000 1.011 102 T CB 2.152 71.047 68.868 0.046 0.000 1.152 102 T HN 0.557 nan 8.240 nan 0.000 0.510 103 E N 0.408 120.683 120.200 0.126 0.000 2.118 103 E HA -0.190 4.122 4.350 -0.064 0.000 0.195 103 E C 1.676 178.352 176.600 0.127 0.000 0.992 103 E CA 1.462 57.950 56.400 0.146 0.000 0.804 103 E CB -0.082 29.663 29.700 0.075 0.000 0.741 103 E HN 0.736 nan 8.360 nan 0.000 0.458 104 E N 1.007 121.249 120.200 0.070 0.000 2.160 104 E HA -0.190 4.122 4.350 -0.064 0.000 0.195 104 E C 1.654 178.268 176.600 0.022 0.000 0.991 104 E CA 1.129 57.553 56.400 0.040 0.000 0.810 104 E CB -0.057 29.656 29.700 0.021 0.000 0.742 104 E HN 0.205 nan 8.360 nan 0.000 0.466 105 D N -0.538 119.862 120.400 -0.000 0.000 2.182 105 D HA -0.168 4.434 4.640 -0.064 0.000 0.201 105 D C 1.101 177.292 176.300 -0.183 0.000 0.986 105 D CA 1.136 55.069 54.000 -0.113 0.000 0.847 105 D CB -0.083 40.608 40.800 -0.183 0.000 0.942 105 D HN 0.376 nan 8.370 nan 0.000 0.467 106 Y N 0.525 120.848 120.300 0.039 0.000 2.466 106 Y HA 0.031 4.560 4.550 -0.035 0.000 0.272 106 Y C 2.204 178.086 175.900 -0.030 0.000 1.169 106 Y CA -0.213 57.892 58.100 0.009 0.000 1.285 106 Y CB 0.424 38.887 38.460 0.006 0.000 1.078 106 Y HN -0.192 nan 8.280 nan 0.000 0.523 107 Q N 0.308 120.162 119.800 0.091 0.000 2.096 107 Q HA -0.136 4.166 4.340 -0.064 0.000 0.204 107 Q C -0.596 175.419 176.000 0.026 0.000 0.982 107 Q CA 1.464 57.294 55.803 0.045 0.000 0.850 107 Q CB -1.814 26.940 28.738 0.027 0.000 0.901 107 Q HN 0.385 nan 8.270 nan 0.000 0.422 108 P HA -0.152 nan 4.420 nan 0.000 0.216 108 P C 1.590 178.895 177.300 0.009 0.000 1.153 108 P CA 0.842 63.944 63.100 0.003 0.000 0.858 108 P CB -0.106 31.586 31.700 -0.014 0.000 0.789 109 L N -1.693 119.542 121.223 0.021 0.000 2.056 109 L HA -0.118 4.184 4.340 -0.064 0.000 0.207 109 L C 2.120 178.985 176.870 -0.008 0.000 1.078 109 L CA 2.029 56.874 54.840 0.009 0.000 0.749 109 L CB -1.188 40.877 42.059 0.009 0.000 0.901 109 L HN -0.124 nan 8.230 nan 0.000 0.433 110 M N -0.387 119.211 119.600 -0.003 0.000 2.108 110 M HA -0.244 4.198 4.480 -0.064 0.000 0.261 110 M C 2.301 178.592 176.300 -0.014 0.000 1.066 110 M CA 1.688 56.970 55.300 -0.030 0.000 1.107 110 M CB -1.222 31.359 32.600 -0.032 0.000 1.356 110 M HN 0.338 nan 8.290 nan 0.000 0.406 111 K N 0.590 120.989 120.400 -0.000 0.000 2.026 111 K HA -0.119 4.163 4.320 -0.064 0.000 0.208 111 K C 2.025 178.631 176.600 0.010 0.000 1.048 111 K CA 1.149 57.440 56.287 0.007 0.000 0.929 111 K CB -0.124 32.382 32.500 0.010 0.000 0.713 111 K HN 0.254 nan 8.250 nan 0.000 0.439 112 L N -0.150 121.076 121.223 0.006 0.000 2.131 112 L HA -0.093 4.209 4.340 -0.064 0.000 0.210 112 L C 2.146 179.011 176.870 -0.008 0.000 1.092 112 L CA 1.218 56.060 54.840 0.003 0.000 0.759 112 L CB -0.292 41.769 42.059 0.005 0.000 0.903 112 L HN 0.390 nan 8.230 nan 0.000 0.435 113 G N -1.330 107.461 108.800 -0.015 0.000 3.141 113 G HA2 -0.008 3.914 3.960 -0.064 0.000 0.218 113 G HA3 -0.008 3.914 3.960 -0.064 0.000 0.218 113 G C 0.498 175.389 174.900 -0.015 0.000 1.170 113 G CA -0.202 44.880 45.100 -0.030 0.000 0.769 113 G HN 0.140 nan 8.290 nan 0.000 0.546 114 T N 0.886 115.445 114.554 0.007 0.000 2.849 114 T HA 0.202 4.514 4.350 -0.064 0.000 0.289 114 T C -0.086 174.639 174.700 0.042 0.000 1.010 114 T CA 0.868 62.982 62.100 0.024 0.000 1.161 114 T CB 0.629 69.517 68.868 0.034 0.000 0.989 114 T HN 0.493 nan 8.240 nan 0.000 0.523 115 Q N 2.221 122.045 119.800 0.041 0.000 2.327 115 Q HA 0.392 4.694 4.340 -0.064 0.000 0.265 115 Q C -0.623 175.403 176.000 0.043 0.000 0.993 115 Q CA -0.818 55.017 55.803 0.054 0.000 0.885 115 Q CB 1.593 30.362 28.738 0.051 0.000 1.379 115 Q HN 0.731 nan 8.270 nan 0.000 0.408 116 T N -0.275 114.297 114.554 0.029 0.000 2.856 116 T HA 0.624 4.935 4.350 -0.064 0.000 0.292 116 T C -0.448 174.229 174.700 -0.039 0.000 0.980 116 T CA -0.475 61.622 62.100 -0.005 0.000 1.091 116 T CB 1.272 70.129 68.868 -0.018 0.000 0.936 116 T HN 0.289 nan 8.240 nan 0.000 0.503 117 V N 4.731 124.597 119.914 -0.080 0.000 2.680 117 V HA 0.485 4.567 4.120 -0.064 0.000 0.309 117 V C -2.271 173.656 176.094 -0.279 0.000 1.052 117 V CA -2.410 59.758 62.300 -0.220 0.000 0.908 117 V CB 1.988 33.768 31.823 -0.073 0.000 1.001 117 V HN 0.879 nan 8.190 nan 0.000 0.431 118 P HA 0.021 nan 4.420 nan 0.000 0.258 118 P C 0.902 178.109 177.300 -0.155 0.000 1.187 118 P CA 0.062 63.012 63.100 -0.251 0.000 0.767 118 P CB 0.022 31.569 31.700 -0.255 0.000 0.770 119 c N 1.848 120.387 118.600 -0.102 0.000 2.419 119 c HA -0.085 4.446 4.570 -0.064 0.000 0.281 119 c C 1.623 175.681 174.090 -0.055 0.000 1.336 119 c CA 0.686 56.959 56.329 -0.094 0.000 1.770 119 c CB -1.430 41.035 42.510 -0.075 0.000 1.929 119 c HN 0.557 nan 8.230 nan 0.000 0.509 120 N N 0.728 119.424 118.700 -0.008 0.000 2.322 120 N HA 0.026 4.728 4.740 -0.064 0.000 0.194 120 N C 0.552 176.126 175.510 0.105 0.000 1.126 120 N CA 0.232 53.304 53.050 0.037 0.000 0.845 120 N CB -0.509 38.004 38.487 0.044 0.000 0.976 120 N HN 0.673 nan 8.380 nan 0.000 0.475 121 K N 0.499 120.978 120.400 0.133 0.000 2.676 121 K HA 0.364 4.646 4.320 -0.064 0.000 0.205 121 K C -0.354 176.437 176.600 0.318 0.000 1.084 121 K CA -0.270 56.177 56.287 0.267 0.000 1.057 121 K CB 0.978 33.717 32.500 0.398 0.000 0.791 121 K HN 0.080 nan 8.250 nan 0.000 0.484 122 I N 1.992 122.661 120.570 0.164 0.000 2.428 122 I HA 0.127 4.259 4.170 -0.064 0.000 0.289 122 I C -0.592 175.635 176.117 0.184 0.000 1.019 122 I CA -0.855 60.514 61.300 0.116 0.000 1.351 122 I CB 0.861 38.731 38.000 -0.217 0.000 1.412 122 I HN 0.000 nan 8.210 nan 0.000 0.513 123 L N 8.262 129.665 121.223 0.300 0.000 2.319 123 L HA 0.543 4.845 4.340 -0.064 0.000 0.281 123 L C -0.853 176.220 176.870 0.338 0.000 1.005 123 L CA -0.076 54.921 54.840 0.262 0.000 0.828 123 L CB 0.977 43.218 42.059 0.304 0.000 1.227 123 L HN 0.425 nan 8.230 nan 0.000 0.415 124 L N 4.679 126.002 121.223 0.167 0.000 2.365 124 L HA 0.698 5.000 4.340 -0.064 0.000 0.267 124 L C -0.707 176.162 176.870 -0.001 0.000 1.033 124 L CA -0.708 54.167 54.840 0.059 0.000 0.802 124 L CB 1.501 43.566 42.059 0.010 0.000 1.267 124 L HN 0.712 nan 8.230 nan 0.000 0.457 125 W N -0.646 120.573 121.300 -0.136 0.000 3.059 125 W HA 0.591 5.298 4.660 0.079 0.000 0.329 125 W C -1.709 174.697 176.519 -0.189 0.000 1.246 125 W CA -0.833 56.394 57.345 -0.197 0.000 1.190 125 W CB 1.469 30.866 29.460 -0.105 0.000 1.423 125 W HN 0.412 nan 8.180 nan 0.000 0.571 126 S N 1.268 117.089 115.700 0.203 0.000 2.720 126 S HA 0.503 4.935 4.470 -0.064 0.000 0.278 126 S C -0.151 174.596 174.600 0.245 0.000 1.172 126 S CA -0.416 57.885 58.200 0.167 0.000 1.019 126 S CB 0.638 63.868 63.200 0.050 0.000 1.049 126 S HN 0.635 nan 8.310 nan 0.000 0.483 127 R N 1.528 122.221 120.500 0.321 0.000 3.878 127 R HA -0.159 4.143 4.340 -0.064 0.000 0.330 127 R C -0.234 176.097 176.300 0.051 0.000 1.186 127 R CA 1.246 57.431 56.100 0.142 0.000 0.885 127 R CB -2.231 28.105 30.300 0.061 0.000 1.377 127 R HN 0.637 nan 8.270 nan 0.000 0.523 128 I N -1.085 119.501 120.570 0.027 0.000 2.772 128 I HA 0.151 4.283 4.170 -0.064 0.000 0.326 128 I C 1.117 176.970 176.117 -0.441 0.000 1.461 128 I CA -0.353 60.869 61.300 -0.130 0.000 0.815 128 I CB 0.238 38.221 38.000 -0.027 0.000 1.942 128 I HN 0.137 nan 8.210 nan 0.000 0.579 129 K N 0.400 120.258 120.400 -0.903 0.000 2.063 129 K HA -0.173 4.109 4.320 -0.064 0.000 0.208 129 K C 1.098 177.114 176.600 -0.974 0.000 1.048 129 K CA 2.121 57.430 56.287 -1.631 0.000 0.928 129 K CB 0.183 31.620 32.500 -1.770 0.000 0.713 129 K HN 0.426 nan 8.250 nan 0.000 0.442 130 D N 0.916 120.998 120.400 -0.531 0.000 2.097 130 D HA -0.189 4.413 4.640 -0.064 0.000 0.195 130 D C 1.815 178.034 176.300 -0.134 0.000 0.989 130 D CA 0.716 54.556 54.000 -0.267 0.000 0.827 130 D CB -0.157 40.558 40.800 -0.142 0.000 0.966 130 D HN 0.176 nan 8.370 nan 0.000 0.456 131 L N 0.531 121.690 121.223 -0.107 0.000 2.083 131 L HA -0.153 4.149 4.340 -0.064 0.000 0.209 131 L C 2.173 179.107 176.870 0.108 0.000 1.083 131 L CA 1.303 56.163 54.840 0.034 0.000 0.752 131 L CB -0.413 41.676 42.059 0.051 0.000 0.899 131 L HN -0.033 nan 8.230 nan 0.000 0.433 132 A N -0.815 121.988 122.820 -0.030 0.000 1.883 132 A HA -0.283 3.999 4.320 -0.064 0.000 0.217 132 A C 1.936 179.652 177.584 0.220 0.000 1.186 132 A CA 1.846 53.939 52.037 0.094 0.000 0.624 132 A CB -0.991 17.930 19.000 -0.131 0.000 0.822 132 A HN 0.624 nan 8.150 nan 0.000 0.444 133 H N -1.171 117.897 119.070 -0.004 0.000 2.357 133 H HA -0.104 4.401 4.556 -0.084 0.000 0.301 133 H C 2.449 177.804 175.328 0.044 0.000 1.082 133 H CA 1.260 57.317 56.048 0.016 0.000 1.342 133 H CB 0.032 29.774 29.762 -0.033 0.000 1.389 133 H HN 0.611 nan 8.280 nan 0.000 0.511 134 Q N 0.125 120.041 119.800 0.193 0.000 2.084 134 Q HA -0.174 4.128 4.340 -0.064 0.000 0.202 134 Q C 2.036 178.126 176.000 0.151 0.000 0.978 134 Q CA 1.623 57.506 55.803 0.134 0.000 0.844 134 Q CB -0.128 28.678 28.738 0.113 0.000 0.898 134 Q HN 0.467 nan 8.270 nan 0.000 0.426 135 F N 1.200 121.203 119.950 0.089 0.000 2.084 135 F HA -0.227 4.256 4.527 -0.073 0.000 0.296 135 F C 2.515 178.345 175.800 0.051 0.000 1.111 135 F CA 1.676 59.728 58.000 0.086 0.000 1.224 135 F CB -0.336 38.819 39.000 0.258 0.000 0.991 135 F HN 0.085 nan 8.300 nan 0.000 0.471 136 T N -1.754 112.665 114.554 -0.224 0.000 2.915 136 T HA -0.192 4.120 4.350 -0.064 0.000 0.269 136 T C 1.607 176.128 174.700 -0.298 0.000 1.071 136 T CA 1.459 63.309 62.100 -0.417 0.000 1.132 136 T CB -0.602 68.167 68.868 -0.166 0.000 0.878 136 T HN 0.508 nan 8.240 nan 0.000 0.479 137 Q N 0.422 120.133 119.800 -0.149 0.000 2.369 137 Q HA 0.077 4.379 4.340 -0.064 0.000 0.206 137 Q C 2.368 178.292 176.000 -0.127 0.000 0.963 137 Q CA 0.558 56.296 55.803 -0.109 0.000 0.894 137 Q CB -0.247 28.466 28.738 -0.042 0.000 0.965 137 Q HN 0.455 nan 8.270 nan 0.000 0.475 138 V N 1.364 121.179 119.914 -0.166 0.000 2.261 138 V HA -0.259 3.823 4.120 -0.064 0.000 0.246 138 V C 1.757 177.764 176.094 -0.144 0.000 1.047 138 V CA 2.289 64.504 62.300 -0.141 0.000 1.015 138 V CB -0.289 31.446 31.823 -0.146 0.000 0.642 138 V HN 0.588 nan 8.190 nan 0.000 0.446 139 Q N -1.636 118.043 119.800 -0.201 0.000 1.936 139 Q HA 0.258 4.560 4.340 -0.064 0.000 0.196 139 Q C 0.141 176.024 176.000 -0.195 0.000 0.792 139 Q CA -0.357 55.351 55.803 -0.158 0.000 0.972 139 Q CB 0.351 29.020 28.738 -0.116 0.000 1.235 139 Q HN 0.508 nan 8.270 nan 0.000 0.419 140 R N 0.886 121.210 120.500 -0.292 0.000 3.423 140 R HA -0.152 4.150 4.340 -0.064 0.000 0.271 140 R C -0.227 175.832 176.300 -0.402 0.000 1.093 140 R CA 0.819 56.683 56.100 -0.393 0.000 0.730 140 R CB -1.660 28.471 30.300 -0.282 0.000 1.190 140 R HN 0.386 nan 8.270 nan 0.000 0.437 141 D N -0.062 120.106 120.400 -0.386 0.000 2.178 141 D HA -0.058 4.544 4.640 -0.064 0.000 0.201 141 D C 0.942 177.165 176.300 -0.129 0.000 0.980 141 D CA 1.491 55.369 54.000 -0.203 0.000 0.842 141 D CB 0.199 40.904 40.800 -0.158 0.000 0.948 141 D HN 0.401 nan 8.370 nan 0.000 0.472 142 M N -1.440 117.987 119.600 -0.288 0.000 2.779 142 M HA 0.392 4.834 4.480 -0.064 0.000 0.277 142 M C -1.407 174.679 176.300 -0.356 0.000 1.284 142 M CA -0.720 54.543 55.300 -0.062 0.000 0.801 142 M CB 2.574 35.292 32.600 0.196 0.000 1.712 142 M HN -0.343 nan 8.290 nan 0.000 0.453 143 F N 0.048 120.123 119.950 0.208 0.000 2.529 143 F HA 0.569 5.049 4.527 -0.078 0.000 0.320 143 F C 0.429 176.494 175.800 0.442 0.000 1.118 143 F CA -0.658 57.511 58.000 0.282 0.000 0.915 143 F CB 2.079 41.248 39.000 0.282 0.000 1.161 143 F HN 0.525 nan 8.300 nan 0.000 0.445 144 T N -0.400 114.469 114.554 0.524 0.000 2.922 144 T HA 0.317 4.629 4.350 -0.064 0.000 0.281 144 T C 0.781 175.579 174.700 0.164 0.000 1.005 144 T CA -0.737 61.666 62.100 0.505 0.000 0.982 144 T CB 1.040 70.229 68.868 0.535 0.000 1.158 144 T HN 0.416 nan 8.240 nan 0.000 0.566 145 L N 0.399 121.476 121.223 -0.242 0.000 2.187 145 L HA 0.044 4.346 4.340 -0.064 0.000 0.213 145 L C 2.211 179.117 176.870 0.059 0.000 1.100 145 L CA 1.703 56.291 54.840 -0.421 0.000 0.765 145 L CB -1.630 40.270 42.059 -0.265 0.000 0.904 145 L HN 0.743 nan 8.230 nan 0.000 0.437 146 E N -0.798 119.547 120.200 0.242 0.000 2.482 146 E HA -0.093 4.219 4.350 -0.064 0.000 0.196 146 E C 1.448 178.221 176.600 0.289 0.000 1.047 146 E CA 0.385 56.953 56.400 0.279 0.000 0.869 146 E CB -0.143 29.666 29.700 0.181 0.000 0.836 146 E HN 0.444 nan 8.360 nan 0.000 0.520 147 D N 0.121 120.676 120.400 0.258 0.000 2.355 147 D HA -0.032 4.570 4.640 -0.064 0.000 0.218 147 D C 0.470 176.932 176.300 0.269 0.000 1.004 147 D CA 0.581 54.758 54.000 0.295 0.000 0.880 147 D CB 0.169 41.208 40.800 0.398 0.000 0.911 147 D HN 0.216 nan 8.370 nan 0.000 0.528 148 T N -1.732 112.914 114.554 0.153 0.000 2.929 148 T HA 0.245 4.557 4.350 -0.064 0.000 0.284 148 T C 1.180 175.658 174.700 -0.370 0.000 1.014 148 T CA -0.867 61.227 62.100 -0.010 0.000 1.051 148 T CB 2.354 71.227 68.868 0.007 0.000 1.028 148 T HN -0.204 nan 8.240 nan 0.000 0.485 149 L N 2.236 123.004 121.223 -0.759 0.000 1.990 149 L HA -0.016 4.286 4.340 -0.064 0.000 0.213 149 L C 2.234 178.904 176.870 -0.332 0.000 1.072 149 L CA 1.730 55.960 54.840 -1.017 0.000 0.755 149 L CB -1.176 40.509 42.059 -0.623 0.000 0.889 149 L HN 0.855 nan 8.230 nan 0.000 0.432 150 L N -0.860 120.269 121.223 -0.157 0.000 2.046 150 L HA -0.110 4.192 4.340 -0.064 0.000 0.208 150 L C 2.559 179.506 176.870 0.129 0.000 1.077 150 L CA 1.274 56.112 54.840 -0.003 0.000 0.747 150 L CB -1.459 40.575 42.059 -0.043 0.000 0.896 150 L HN 0.478 nan 8.230 nan 0.000 0.432 151 G N -1.126 107.751 108.800 0.129 0.000 2.418 151 G HA2 -0.341 3.581 3.960 -0.064 0.000 0.217 151 G HA3 -0.341 3.581 3.960 -0.064 0.000 0.217 151 G C 1.524 176.642 174.900 0.364 0.000 1.158 151 G CA 0.695 45.998 45.100 0.338 0.000 0.771 151 G HN 0.348 nan 8.290 nan 0.000 0.545 152 Y N 0.987 121.346 120.300 0.098 0.000 2.181 152 Y HA -0.031 4.475 4.550 -0.073 0.000 0.288 152 Y C 2.609 178.573 175.900 0.108 0.000 1.146 152 Y CA 1.266 59.433 58.100 0.111 0.000 1.164 152 Y CB -0.095 38.404 38.460 0.066 0.000 0.982 152 Y HN 0.099 nan 8.280 nan 0.000 0.515 153 L N -0.667 120.657 121.223 0.169 0.000 2.046 153 L HA -0.217 4.085 4.340 -0.064 0.000 0.208 153 L C 2.553 179.441 176.870 0.031 0.000 1.077 153 L CA 1.360 56.247 54.840 0.079 0.000 0.747 153 L CB -0.738 41.397 42.059 0.127 0.000 0.896 153 L HN 0.336 nan 8.230 nan 0.000 0.432 154 A N -1.516 121.362 122.820 0.096 0.000 2.147 154 A HA -0.055 4.227 4.320 -0.064 0.000 0.211 154 A C 0.632 178.506 177.584 0.483 0.000 1.160 154 A CA -0.158 51.954 52.037 0.126 0.000 0.781 154 A CB -0.300 18.486 19.000 -0.357 0.000 0.842 154 A HN 0.294 nan 8.150 nan 0.000 0.475 155 D N 1.139 121.811 120.400 0.452 0.000 2.520 155 D HA 0.123 4.725 4.640 -0.064 0.000 0.243 155 D C -0.151 176.332 176.300 0.304 0.000 1.160 155 D CA 1.137 55.403 54.000 0.444 0.000 0.877 155 D CB 0.065 41.026 40.800 0.268 0.000 1.150 155 D HN 0.244 nan 8.370 nan 0.000 0.494 156 D N 1.206 121.789 120.400 0.304 0.000 3.028 156 D HA -0.188 4.414 4.640 -0.064 0.000 0.207 156 D C -0.260 176.186 176.300 0.243 0.000 1.100 156 D CA 0.607 54.729 54.000 0.202 0.000 0.995 156 D CB -1.273 39.601 40.800 0.124 0.000 1.108 156 D HN 0.389 nan 8.370 nan 0.000 0.421 157 L N -0.228 121.223 121.223 0.379 0.000 2.352 157 L HA 0.603 4.905 4.340 -0.064 0.000 0.269 157 L C 0.760 177.886 176.870 0.426 0.000 1.034 157 L CA -0.291 54.812 54.840 0.438 0.000 0.806 157 L CB 1.861 44.279 42.059 0.598 0.000 1.244 157 L HN -0.207 nan 8.230 nan 0.000 0.447 158 T N 0.148 114.864 114.554 0.271 0.000 2.900 158 T HA 0.644 4.956 4.350 -0.064 0.000 0.295 158 T C -1.521 173.089 174.700 -0.151 0.000 1.044 158 T CA -0.440 61.639 62.100 -0.036 0.000 0.995 158 T CB 1.494 70.322 68.868 -0.067 0.000 1.072 158 T HN 0.634 nan 8.240 nan 0.000 0.473 159 W N 0.972 121.927 121.300 -0.574 0.000 3.363 159 W HA 0.669 5.275 4.660 -0.091 0.000 0.306 159 W C -1.316 174.792 176.519 -0.686 0.000 1.253 159 W CA -1.249 55.531 57.345 -0.941 0.000 1.195 159 W CB 0.111 28.494 29.460 -1.794 0.000 1.366 159 W HN 0.998 nan 8.180 nan 0.000 0.551 160 c N 1.051 119.442 118.600 -0.349 0.000 3.292 160 c HA 0.999 5.531 4.570 -0.064 0.000 0.338 160 c C 0.316 174.546 174.090 0.234 0.000 1.323 160 c CA 0.040 56.298 56.329 -0.119 0.000 1.232 160 c CB 1.391 43.783 42.510 -0.197 0.000 1.517 160 c HN 1.568 nan 8.230 nan 0.000 0.470 161 G N 0.087 109.109 108.800 0.370 0.000 3.122 161 G HA2 0.853 4.775 3.960 -0.064 0.000 0.180 161 G HA3 0.853 4.775 3.960 -0.064 0.000 0.180 161 G C -1.292 173.695 174.900 0.145 0.000 1.279 161 G CA -0.574 44.670 45.100 0.240 0.000 0.987 161 G HN 0.977 nan 8.290 nan 0.000 0.589 162 E N -1.128 119.138 120.200 0.111 0.000 2.356 162 E HA 0.338 4.650 4.350 -0.064 0.000 0.275 162 E C -1.734 174.947 176.600 0.136 0.000 0.904 162 E CA -0.789 55.676 56.400 0.108 0.000 0.757 162 E CB 2.794 32.541 29.700 0.079 0.000 1.232 162 E HN 0.248 nan 8.360 nan 0.000 0.442 163 F N 2.664 122.611 119.950 -0.005 0.000 2.538 163 F HA 0.066 4.555 4.527 -0.065 0.000 0.371 163 F C 0.590 176.410 175.800 0.033 0.000 1.087 163 F CA 0.183 58.209 58.000 0.044 0.000 1.250 163 F CB 0.131 39.202 39.000 0.119 0.000 1.110 163 F HN 0.548 nan 8.300 nan 0.000 0.570 164 D N 2.534 122.576 120.400 -0.597 0.000 2.983 164 D HA -0.241 4.361 4.640 -0.064 0.000 0.225 164 D C -0.023 176.143 176.300 -0.223 0.000 1.174 164 D CA 1.497 55.178 54.000 -0.532 0.000 0.831 164 D CB -1.262 39.095 40.800 -0.739 0.000 1.104 164 D HN 0.601 nan 8.370 nan 0.000 0.421 165 T N -1.838 112.642 114.554 -0.124 0.000 2.901 165 T HA 0.514 4.826 4.350 -0.064 0.000 0.293 165 T C 0.762 175.427 174.700 -0.060 0.000 1.084 165 T CA 0.106 62.163 62.100 -0.072 0.000 1.008 165 T CB 1.479 70.329 68.868 -0.030 0.000 1.170 165 T HN -0.099 nan 8.240 nan 0.000 0.509 166 S N 1.287 116.959 115.700 -0.047 0.000 2.614 166 S HA 0.337 4.769 4.470 -0.064 0.000 0.230 166 S C 0.282 174.870 174.600 -0.020 0.000 0.952 166 S CA -0.439 57.730 58.200 -0.052 0.000 0.949 166 S CB -0.400 62.767 63.200 -0.055 0.000 0.786 166 S HN 0.540 nan 8.310 nan 0.000 0.478 167 K N 1.278 121.683 120.400 0.009 0.000 2.185 167 K HA 0.415 4.697 4.320 -0.064 0.000 0.271 167 K C -0.240 176.387 176.600 0.045 0.000 1.013 167 K CA -0.413 55.903 56.287 0.048 0.000 0.943 167 K CB 0.866 33.404 32.500 0.063 0.000 0.998 167 K HN 0.291 nan 8.250 nan 0.000 0.468 168 I N 2.301 122.903 120.570 0.052 0.000 2.529 168 I HA -0.034 4.098 4.170 -0.064 0.000 0.284 168 I C 0.469 176.494 176.117 -0.153 0.000 1.082 168 I CA -0.348 60.917 61.300 -0.058 0.000 1.406 168 I CB 0.586 38.461 38.000 -0.209 0.000 1.405 168 I HN 0.528 nan 8.210 nan 0.000 0.548 169 N N 5.768 124.389 118.700 -0.131 0.000 2.469 169 N HA 0.109 4.811 4.740 -0.064 0.000 0.239 169 N C -0.102 175.324 175.510 -0.139 0.000 1.053 169 N CA 0.066 53.084 53.050 -0.053 0.000 0.937 169 N CB 0.356 38.880 38.487 0.062 0.000 1.163 169 N HN 0.375 nan 8.380 nan 0.000 0.509 170 Y N 1.034 121.382 120.300 0.080 0.000 2.466 170 Y HA 0.136 4.648 4.550 -0.063 0.000 0.272 170 Y C 1.800 177.732 175.900 0.052 0.000 1.169 170 Y CA 0.057 58.196 58.100 0.065 0.000 1.285 170 Y CB 0.630 39.129 38.460 0.065 0.000 1.078 170 Y HN 0.472 nan 8.280 nan 0.000 0.523 171 Q N -0.096 119.800 119.800 0.161 0.000 2.226 171 Q HA 0.128 4.430 4.340 -0.064 0.000 0.199 171 Q C 0.602 176.659 176.000 0.094 0.000 0.945 171 Q CA 0.917 56.785 55.803 0.109 0.000 0.861 171 Q CB 0.506 29.284 28.738 0.066 0.000 0.953 171 Q HN 0.383 nan 8.270 nan 0.000 0.490 172 S N -1.537 114.234 115.700 0.119 0.000 2.567 172 S HA 0.596 5.028 4.470 -0.064 0.000 0.270 172 S C -0.952 173.779 174.600 0.218 0.000 1.152 172 S CA -0.976 57.320 58.200 0.159 0.000 0.835 172 S CB 1.530 64.838 63.200 0.180 0.000 1.115 172 S HN 0.158 nan 8.310 nan 0.000 0.459 173 c N 1.436 120.111 118.600 0.125 0.000 2.994 173 c HA 0.763 5.295 4.570 -0.064 0.000 0.304 173 c C -2.751 171.226 174.090 -0.188 0.000 1.273 173 c CA -1.347 54.930 56.329 -0.086 0.000 1.537 173 c CB 1.677 44.072 42.510 -0.192 0.000 2.001 173 c HN 0.773 nan 8.230 nan 0.000 0.471 174 P HA 0.091 nan 4.420 nan 0.000 0.265 174 P C -0.939 176.259 177.300 -0.171 0.000 1.193 174 P CA 0.478 63.280 63.100 -0.496 0.000 0.765 174 P CB 0.329 31.558 31.700 -0.785 0.000 0.823 175 D N 2.034 122.416 120.400 -0.030 0.000 2.308 175 D HA 0.027 4.629 4.640 -0.064 0.000 0.251 175 D C 0.797 177.135 176.300 0.064 0.000 1.127 175 D CA -0.244 53.781 54.000 0.042 0.000 0.876 175 D CB 0.338 41.186 40.800 0.080 0.000 1.176 175 D HN 0.357 nan 8.370 nan 0.000 0.446 176 W N 4.690 125.948 121.300 -0.071 0.000 2.305 176 W HA -0.229 4.404 4.660 -0.045 0.000 0.308 176 W C 2.059 178.556 176.519 -0.037 0.000 1.226 176 W CA 1.430 58.740 57.345 -0.059 0.000 1.253 176 W CB 0.090 29.522 29.460 -0.046 0.000 1.146 176 W HN 0.486 nan 8.180 nan 0.000 0.507 177 R N 0.004 120.656 120.500 0.253 0.000 2.052 177 R HA -0.050 4.252 4.340 -0.064 0.000 0.224 177 R C 2.313 178.605 176.300 -0.014 0.000 1.149 177 R CA 1.404 57.580 56.100 0.127 0.000 0.962 177 R CB -0.321 30.136 30.300 0.260 0.000 0.856 177 R HN 0.062 nan 8.270 nan 0.000 0.433 178 K N -0.282 120.140 120.400 0.036 0.000 2.167 178 K HA -0.050 4.232 4.320 -0.064 0.000 0.203 178 K C 1.032 177.645 176.600 0.022 0.000 1.052 178 K CA 1.189 57.495 56.287 0.031 0.000 0.956 178 K CB 0.189 32.728 32.500 0.065 0.000 0.735 178 K HN 0.241 nan 8.250 nan 0.000 0.451 179 D N -0.593 119.811 120.400 0.006 0.000 3.012 179 D HA 0.052 4.654 4.640 -0.064 0.000 0.284 179 D C 0.745 176.996 176.300 -0.081 0.000 1.259 179 D CA 0.715 54.734 54.000 0.032 0.000 1.036 179 D CB 0.377 41.221 40.800 0.073 0.000 1.167 179 D HN 0.270 nan 8.370 nan 0.000 0.429 180 c N -0.443 118.044 118.600 -0.189 0.000 3.283 180 c HA 0.489 5.021 4.570 -0.064 0.000 0.359 180 c C 1.397 175.278 174.090 -0.347 0.000 1.160 180 c CA -0.408 55.767 56.329 -0.257 0.000 1.232 180 c CB 0.981 43.370 42.510 -0.202 0.000 1.571 180 c HN 0.255 nan 8.230 nan 0.000 0.522 181 S N 0.650 116.069 115.700 -0.468 0.000 2.436 181 S HA -0.044 4.388 4.470 -0.064 0.000 0.228 181 S C 0.529 175.065 174.600 -0.107 0.000 1.014 181 S CA 0.920 58.813 58.200 -0.513 0.000 0.950 181 S CB -0.530 62.302 63.200 -0.612 0.000 0.784 181 S HN 0.828 nan 8.310 nan 0.000 0.504 182 N N 4.004 122.641 118.700 -0.105 0.000 3.259 182 N HA 0.180 4.882 4.740 -0.064 0.000 0.308 182 N C -0.478 175.017 175.510 -0.025 0.000 1.334 182 N CA -0.098 52.938 53.050 -0.023 0.000 1.202 182 N CB -0.420 38.051 38.487 -0.027 0.000 1.485 182 N HN 0.742 nan 8.380 nan 0.000 0.549 183 N N -1.129 117.551 118.700 -0.033 0.000 2.477 183 N HA 0.355 5.057 4.740 -0.064 0.000 0.284 183 N C -2.270 173.217 175.510 -0.039 0.000 1.182 183 N CA -1.483 51.508 53.050 -0.097 0.000 0.949 183 N CB 2.020 40.389 38.487 -0.197 0.000 1.204 183 N HN -0.248 nan 8.380 nan 0.000 0.526 184 P HA -0.143 nan 4.420 nan 0.000 0.216 184 P C 1.590 178.803 177.300 -0.145 0.000 1.153 184 P CA 0.973 64.071 63.100 -0.004 0.000 0.858 184 P CB 0.257 31.786 31.700 -0.285 0.000 0.789 185 V N -0.753 118.811 119.914 -0.584 0.000 2.323 185 V HA -0.168 3.914 4.120 -0.064 0.000 0.244 185 V C 2.350 178.435 176.094 -0.016 0.000 1.041 185 V CA 2.187 64.098 62.300 -0.647 0.000 1.025 185 V CB -1.334 30.045 31.823 -0.739 0.000 0.656 185 V HN 0.130 nan 8.190 nan 0.000 0.451 186 S N 0.080 115.811 115.700 0.052 0.000 2.368 186 S HA -0.162 4.270 4.470 -0.064 0.000 0.225 186 S C 2.019 176.733 174.600 0.191 0.000 1.030 186 S CA 1.506 59.823 58.200 0.194 0.000 0.999 186 S CB -0.215 63.178 63.200 0.321 0.000 0.844 186 S HN 0.373 nan 8.310 nan 0.000 0.459 187 V N 1.340 121.355 119.914 0.168 0.000 2.427 187 V HA -0.143 3.939 4.120 -0.064 0.000 0.248 187 V C 1.846 177.958 176.094 0.029 0.000 1.051 187 V CA 1.704 64.104 62.300 0.166 0.000 1.048 187 V CB -0.754 31.228 31.823 0.264 0.000 0.666 187 V HN 0.499 nan 8.190 nan 0.000 0.456 188 F N 0.002 119.800 119.950 -0.254 0.000 2.069 188 F HA -0.220 4.258 4.527 -0.080 0.000 0.298 188 F C 2.049 177.575 175.800 -0.456 0.000 1.113 188 F CA 1.848 59.416 58.000 -0.720 0.000 1.214 188 F CB -0.422 38.185 39.000 -0.656 0.000 0.978 188 F HN 0.154 nan 8.300 nan 0.000 0.474 189 W N 0.888 122.218 121.300 0.049 0.000 2.388 189 W HA -0.110 4.453 4.660 -0.162 0.000 0.294 189 W C 2.637 179.064 176.519 -0.153 0.000 1.212 189 W CA 1.328 58.641 57.345 -0.054 0.000 1.271 189 W CB -0.436 29.066 29.460 0.070 0.000 1.126 189 W HN -0.037 nan 8.180 nan 0.000 0.535 190 K N -0.077 120.379 120.400 0.092 0.000 2.057 190 K HA -0.165 4.117 4.320 -0.064 0.000 0.207 190 K C 1.830 178.404 176.600 -0.043 0.000 1.049 190 K CA 2.065 58.376 56.287 0.040 0.000 0.931 190 K CB -0.354 32.184 32.500 0.064 0.000 0.714 190 K HN -0.031 nan 8.250 nan 0.000 0.440 191 T N 0.794 115.261 114.554 -0.145 0.000 2.701 191 T HA -0.117 4.195 4.350 -0.064 0.000 0.263 191 T C 1.857 176.419 174.700 -0.231 0.000 1.040 191 T CA 1.608 63.601 62.100 -0.179 0.000 1.147 191 T CB -0.273 68.460 68.868 -0.225 0.000 0.865 191 T HN 0.289 nan 8.240 nan 0.000 0.426 192 V N 0.323 119.974 119.914 -0.437 0.000 2.515 192 V HA -0.065 4.017 4.120 -0.064 0.000 0.250 192 V C 2.317 178.350 176.094 -0.101 0.000 1.058 192 V CA 1.716 63.789 62.300 -0.379 0.000 1.064 192 V CB -1.079 30.301 31.823 -0.739 0.000 0.675 192 V HN 0.313 nan 8.190 nan 0.000 0.461 193 S N 0.157 115.842 115.700 -0.023 0.000 2.383 193 S HA -0.092 4.340 4.470 -0.064 0.000 0.227 193 S C 2.056 176.711 174.600 0.092 0.000 1.026 193 S CA 1.724 59.972 58.200 0.079 0.000 0.981 193 S CB -0.445 62.797 63.200 0.070 0.000 0.818 193 S HN 0.703 nan 8.310 nan 0.000 0.472 194 R N 1.253 121.774 120.500 0.035 0.000 2.066 194 R HA 0.017 4.318 4.340 -0.064 0.000 0.232 194 R C 2.435 178.763 176.300 0.047 0.000 1.131 194 R CA 1.131 57.250 56.100 0.032 0.000 0.955 194 R CB -0.101 30.204 30.300 0.008 0.000 0.851 194 R HN 0.269 nan 8.270 nan 0.000 0.432 195 R N -0.662 119.860 120.500 0.036 0.000 2.091 195 R HA -0.164 4.138 4.340 -0.064 0.000 0.238 195 R C 2.204 178.579 176.300 0.125 0.000 1.136 195 R CA 1.619 57.748 56.100 0.048 0.000 0.959 195 R CB -0.456 29.850 30.300 0.010 0.000 0.856 195 R HN 0.212 nan 8.270 nan 0.000 0.437 196 F N 1.320 121.260 119.950 -0.016 0.000 2.134 196 F HA -0.144 4.409 4.527 0.043 0.000 0.299 196 F C 2.329 178.141 175.800 0.019 0.000 1.097 196 F CA 1.247 59.255 58.000 0.014 0.000 1.264 196 F CB -0.472 38.553 39.000 0.042 0.000 1.001 196 F HN -0.008 nan 8.300 nan 0.000 0.479 197 A N -0.219 122.660 122.820 0.098 0.000 1.933 197 A HA -0.197 4.085 4.320 -0.064 0.000 0.218 197 A C 2.088 179.642 177.584 -0.051 0.000 1.175 197 A CA 1.742 53.775 52.037 -0.007 0.000 0.628 197 A CB -0.834 18.185 19.000 0.031 0.000 0.814 197 A HN 0.519 nan 8.150 nan 0.000 0.444 198 E N -0.383 119.805 120.200 -0.021 0.000 2.265 198 E HA -0.064 4.248 4.350 -0.064 0.000 0.196 198 E C 1.948 178.517 176.600 -0.052 0.000 0.996 198 E CA 0.715 57.098 56.400 -0.027 0.000 0.832 198 E CB -0.189 29.506 29.700 -0.008 0.000 0.756 198 E HN 0.645 nan 8.360 nan 0.000 0.491 199 A N 1.105 123.873 122.820 -0.087 0.000 2.132 199 A HA 0.296 4.577 4.320 -0.064 0.000 0.213 199 A C 1.236 178.732 177.584 -0.146 0.000 1.154 199 A CA 0.347 52.318 52.037 -0.110 0.000 0.753 199 A CB 0.101 19.026 19.000 -0.125 0.000 0.826 199 A HN 0.202 nan 8.150 nan 0.000 0.469 200 A N -0.491 122.227 122.820 -0.170 0.000 2.386 200 A HA 0.501 4.783 4.320 -0.064 0.000 0.248 200 A C 0.442 177.973 177.584 -0.090 0.000 1.082 200 A CA 0.258 52.203 52.037 -0.154 0.000 0.789 200 A CB -0.369 18.538 19.000 -0.155 0.000 1.025 200 A HN 1.372 nan 8.150 nan 0.000 0.490 201 c N 0.197 118.755 118.600 -0.071 0.000 3.285 201 c HA 0.862 5.394 4.570 -0.064 0.000 0.320 201 c C 0.073 174.142 174.090 -0.035 0.000 1.411 201 c CA -0.015 56.286 56.329 -0.046 0.000 1.429 201 c CB 0.771 43.258 42.510 -0.037 0.000 1.812 201 c HN 1.060 nan 8.230 nan 0.000 0.454 202 D N 0.229 120.614 120.400 -0.026 0.000 3.845 202 D HA -0.211 4.391 4.640 -0.064 0.000 0.144 202 D C -0.217 176.061 176.300 -0.037 0.000 0.889 202 D CA 1.686 55.675 54.000 -0.018 0.000 1.096 202 D CB -1.447 39.355 40.800 0.003 0.000 0.515 202 D HN 0.928 nan 8.370 nan 0.000 0.525 203 V N 1.253 121.146 119.914 -0.034 0.000 2.394 203 V HA 0.495 4.577 4.120 -0.064 0.000 0.282 203 V C 0.369 176.381 176.094 -0.138 0.000 1.031 203 V CA -0.619 61.614 62.300 -0.112 0.000 0.881 203 V CB 1.595 33.349 31.823 -0.115 0.000 0.982 203 V HN 0.320 nan 8.190 nan 0.000 0.451 204 V N 4.698 124.487 119.914 -0.209 0.000 2.513 204 V HA 0.485 4.567 4.120 -0.064 0.000 0.299 204 V C -0.540 175.352 176.094 -0.337 0.000 1.035 204 V CA -0.741 61.465 62.300 -0.156 0.000 0.889 204 V CB 1.686 33.457 31.823 -0.086 0.000 0.988 204 V HN 0.914 nan 8.190 nan 0.000 0.440 205 H N 1.644 120.599 119.070 -0.192 0.000 2.499 205 H HA 0.764 5.278 4.556 -0.069 0.000 0.340 205 H C -0.601 174.518 175.328 -0.349 0.000 1.148 205 H CA -0.487 55.314 56.048 -0.412 0.000 1.215 205 H CB 2.026 31.363 29.762 -0.708 0.000 1.529 205 H HN 0.474 nan 8.280 nan 0.000 0.510 206 V N 4.091 123.807 119.914 -0.330 0.000 2.623 206 V HA 0.355 4.437 4.120 -0.064 0.000 0.304 206 V C -0.969 174.955 176.094 -0.284 0.000 1.054 206 V CA -0.677 61.424 62.300 -0.332 0.000 0.882 206 V CB 1.386 32.874 31.823 -0.559 0.000 1.002 206 V HN 0.733 nan 8.190 nan 0.000 0.424 207 M N 7.177 126.691 119.600 -0.144 0.000 2.188 207 M HA 0.543 4.985 4.480 -0.064 0.000 0.357 207 M C -1.078 175.211 176.300 -0.019 0.000 1.204 207 M CA -0.179 55.113 55.300 -0.014 0.000 1.095 207 M CB 1.323 33.971 32.600 0.081 0.000 1.604 207 M HN 0.448 nan 8.290 nan 0.000 0.464 208 L N 1.784 123.008 121.223 0.001 0.000 2.362 208 L HA 0.416 4.718 4.340 -0.064 0.000 0.271 208 L C -0.369 176.516 176.870 0.024 0.000 1.002 208 L CA -0.964 53.886 54.840 0.016 0.000 0.818 208 L CB 1.950 44.034 42.059 0.042 0.000 1.298 208 L HN 0.524 nan 8.230 nan 0.000 0.420 209 D N 1.656 122.072 120.400 0.027 0.000 2.374 209 D HA 0.128 4.730 4.640 -0.064 0.000 0.240 209 D C 1.064 177.354 176.300 -0.016 0.000 1.229 209 D CA -0.042 53.961 54.000 0.005 0.000 0.895 209 D CB 1.717 42.522 40.800 0.009 0.000 1.046 209 D HN 0.667 nan 8.370 nan 0.000 0.498 210 G N 2.202 110.969 108.800 -0.054 0.000 2.776 210 G HA2 -0.152 3.770 3.960 -0.064 0.000 0.209 210 G HA3 -0.152 3.770 3.960 -0.064 0.000 0.209 210 G C 1.246 176.076 174.900 -0.116 0.000 1.145 210 G CA 0.656 45.682 45.100 -0.122 0.000 0.791 210 G HN 0.498 nan 8.290 nan 0.000 0.530 211 S N -0.335 115.327 115.700 -0.064 0.000 2.524 211 S HA 0.257 4.689 4.470 -0.064 0.000 0.216 211 S C 1.064 175.647 174.600 -0.028 0.000 0.987 211 S CA -0.509 57.664 58.200 -0.044 0.000 0.909 211 S CB 0.372 63.557 63.200 -0.024 0.000 0.781 211 S HN 0.118 nan 8.310 nan 0.000 0.521 212 R N 2.385 122.871 120.500 -0.023 0.000 2.582 212 R HA 0.266 4.567 4.340 -0.064 0.000 0.271 212 R C 1.599 177.891 176.300 -0.014 0.000 1.078 212 R CA 0.586 56.678 56.100 -0.014 0.000 1.127 212 R CB 0.434 30.729 30.300 -0.009 0.000 1.038 212 R HN 0.508 nan 8.270 nan 0.000 0.500 213 S N 1.141 116.834 115.700 -0.012 0.000 2.423 213 S HA -0.079 4.353 4.470 -0.064 0.000 0.231 213 S C 0.288 174.885 174.600 -0.005 0.000 1.014 213 S CA 0.842 59.037 58.200 -0.008 0.000 0.965 213 S CB 0.085 63.280 63.200 -0.008 0.000 0.785 213 S HN 0.482 nan 8.310 nan 0.000 0.495 214 K N 0.777 121.171 120.400 -0.010 0.000 2.527 214 K HA 0.473 4.755 4.320 -0.064 0.000 0.240 214 K C 0.065 176.671 176.600 0.011 0.000 0.989 214 K CA -0.242 56.041 56.287 -0.007 0.000 0.985 214 K CB 1.142 33.615 32.500 -0.046 0.000 1.221 214 K HN 0.147 nan 8.250 nan 0.000 0.458 215 I N 1.305 121.903 120.570 0.047 0.000 2.179 215 I HA -0.193 3.939 4.170 -0.064 0.000 0.242 215 I C 0.777 176.992 176.117 0.163 0.000 1.088 215 I CA 1.298 62.643 61.300 0.076 0.000 1.357 215 I CB 0.037 38.076 38.000 0.066 0.000 1.051 215 I HN 0.409 nan 8.210 nan 0.000 0.409 216 F N 1.971 121.947 119.950 0.044 0.000 2.411 216 F HA 0.391 4.875 4.527 -0.072 0.000 0.352 216 F C -0.506 175.325 175.800 0.052 0.000 1.123 216 F CA -1.276 56.774 58.000 0.082 0.000 1.044 216 F CB 0.600 39.648 39.000 0.081 0.000 1.135 216 F HN -0.158 nan 8.300 nan 0.000 0.461 217 D N 5.722 125.725 120.400 -0.662 0.000 2.440 217 D HA 0.225 4.827 4.640 -0.064 0.000 0.239 217 D C 0.473 176.258 176.300 -0.858 0.000 1.084 217 D CA -0.305 53.348 54.000 -0.579 0.000 0.843 217 D CB 1.526 42.169 40.800 -0.261 0.000 1.097 217 D HN 0.681 nan 8.370 nan 0.000 0.531 218 K N 1.738 121.677 120.400 -0.769 0.000 2.360 218 K HA -0.087 4.195 4.320 -0.064 0.000 0.201 218 K C 0.367 176.815 176.600 -0.252 0.000 1.046 218 K CA 0.808 56.798 56.287 -0.495 0.000 0.945 218 K CB 0.402 32.786 32.500 -0.193 0.000 0.750 218 K HN 0.388 nan 8.250 nan 0.000 0.464 219 D N 0.444 120.710 120.400 -0.224 0.000 2.349 219 D HA -0.035 4.567 4.640 -0.064 0.000 0.215 219 D C 0.697 176.886 176.300 -0.186 0.000 1.016 219 D CA 0.302 54.215 54.000 -0.146 0.000 0.870 219 D CB 0.168 40.906 40.800 -0.104 0.000 0.917 219 D HN 0.140 nan 8.370 nan 0.000 0.524 220 S N -0.849 114.728 115.700 -0.205 0.000 2.608 220 S HA 0.114 4.545 4.470 -0.064 0.000 0.261 220 S C 1.492 176.007 174.600 -0.142 0.000 1.314 220 S CA -0.334 57.763 58.200 -0.173 0.000 0.992 220 S CB 1.395 64.531 63.200 -0.106 0.000 0.935 220 S HN -0.067 nan 8.310 nan 0.000 0.564 221 T N 0.880 115.350 114.554 -0.141 0.000 2.746 221 T HA -0.080 4.232 4.350 -0.064 0.000 0.267 221 T C 1.240 175.910 174.700 -0.048 0.000 1.039 221 T CA 1.645 63.683 62.100 -0.103 0.000 1.142 221 T CB -0.642 68.147 68.868 -0.131 0.000 0.866 221 T HN 0.608 nan 8.240 nan 0.000 0.444 222 F N 2.159 122.016 119.950 -0.154 0.000 2.095 222 F HA -0.014 4.456 4.527 -0.094 0.000 0.298 222 F C 2.327 178.141 175.800 0.024 0.000 1.104 222 F CA 1.496 59.448 58.000 -0.081 0.000 1.232 222 F CB -0.856 38.103 39.000 -0.068 0.000 0.987 222 F HN 0.155 nan 8.300 nan 0.000 0.475 223 G N -1.315 107.343 108.800 -0.237 0.000 2.430 223 G HA2 -0.124 3.798 3.960 -0.064 0.000 0.216 223 G HA3 -0.124 3.798 3.960 -0.064 0.000 0.216 223 G C 1.605 176.440 174.900 -0.107 0.000 1.146 223 G CA 0.787 45.744 45.100 -0.239 0.000 0.793 223 G HN 0.522 nan 8.290 nan 0.000 0.537 224 S N -0.824 114.836 115.700 -0.067 0.000 2.486 224 S HA 0.194 4.625 4.470 -0.064 0.000 0.220 224 S C 1.793 176.456 174.600 0.105 0.000 1.011 224 S CA 0.869 59.098 58.200 0.049 0.000 0.921 224 S CB 0.434 63.633 63.200 -0.003 0.000 0.785 224 S HN 0.065 nan 8.310 nan 0.000 0.517 225 V N 1.085 121.010 119.914 0.018 0.000 2.950 225 V HA 0.137 4.219 4.120 -0.064 0.000 0.231 225 V C 2.521 178.603 176.094 -0.020 0.000 1.205 225 V CA 0.580 62.895 62.300 0.024 0.000 1.239 225 V CB -0.723 31.105 31.823 0.009 0.000 1.050 225 V HN 0.301 nan 8.190 nan 0.000 0.498 226 Q N 0.162 119.905 119.800 -0.094 0.000 2.079 226 Q HA -0.124 4.177 4.340 -0.064 0.000 0.200 226 Q C 2.277 178.151 176.000 -0.210 0.000 0.974 226 Q CA 1.646 57.395 55.803 -0.089 0.000 0.840 226 Q CB -0.244 28.518 28.738 0.041 0.000 0.898 226 Q HN 0.466 nan 8.270 nan 0.000 0.430 227 V N 0.897 120.524 119.914 -0.478 0.000 2.469 227 V HA -0.242 3.840 4.120 -0.064 0.000 0.251 227 V C 1.687 177.498 176.094 -0.473 0.000 1.064 227 V CA 1.692 63.650 62.300 -0.569 0.000 1.066 227 V CB -0.531 30.813 31.823 -0.798 0.000 0.667 227 V HN 0.446 nan 8.190 nan 0.000 0.461 228 H N -0.791 118.205 119.070 -0.123 0.000 2.539 228 H HA 0.199 4.716 4.556 -0.065 0.000 0.269 228 H C 1.312 176.606 175.328 -0.057 0.000 0.980 228 H CA 0.342 56.343 56.048 -0.078 0.000 1.152 228 H CB 0.216 29.940 29.762 -0.064 0.000 1.407 228 H HN 0.484 nan 8.280 nan 0.000 0.564 229 N N 0.395 119.099 118.700 0.006 0.000 2.171 229 N HA 0.080 4.782 4.740 -0.064 0.000 0.212 229 N C 0.128 175.628 175.510 -0.017 0.000 1.184 229 N CA -0.030 53.023 53.050 0.006 0.000 0.888 229 N CB 1.673 40.169 38.487 0.015 0.000 1.038 229 N HN 0.155 nan 8.380 nan 0.000 0.517 230 L N 2.067 123.267 121.223 -0.038 0.000 2.490 230 L HA 0.029 4.330 4.340 -0.064 0.000 0.274 230 L C 0.579 177.430 176.870 -0.032 0.000 1.201 230 L CA 0.285 55.101 54.840 -0.040 0.000 0.869 230 L CB 0.422 42.452 42.059 -0.049 0.000 1.123 230 L HN -0.134 nan 8.230 nan 0.000 0.484 231 Q N 4.544 124.325 119.800 -0.031 0.000 2.360 231 Q HA 0.205 4.507 4.340 -0.064 0.000 0.254 231 Q C -1.750 174.237 176.000 -0.023 0.000 0.975 231 Q CA -1.820 53.969 55.803 -0.023 0.000 0.912 231 Q CB 1.422 30.146 28.738 -0.023 0.000 1.212 231 Q HN 0.353 nan 8.270 nan 0.000 0.452 232 P HA -0.203 nan 4.420 nan 0.000 0.222 232 P C 1.102 178.393 177.300 -0.015 0.000 1.147 232 P CA 1.108 64.197 63.100 -0.017 0.000 0.790 232 P CB 0.296 31.988 31.700 -0.014 0.000 0.780 233 E N 0.622 120.813 120.200 -0.014 0.000 2.268 233 E HA -0.166 4.145 4.350 -0.064 0.000 0.195 233 E C 1.271 177.862 176.600 -0.015 0.000 0.995 233 E CA 1.165 57.558 56.400 -0.013 0.000 0.836 233 E CB -0.321 29.372 29.700 -0.011 0.000 0.763 233 E HN 0.286 nan 8.360 nan 0.000 0.491 234 K N 0.351 120.739 120.400 -0.019 0.000 2.424 234 K HA 0.205 4.487 4.320 -0.064 0.000 0.198 234 K C 0.219 176.804 176.600 -0.025 0.000 1.190 234 K CA 0.068 56.342 56.287 -0.022 0.000 0.935 234 K CB 1.464 33.947 32.500 -0.027 0.000 1.087 234 K HN -0.099 nan 8.250 nan 0.000 0.524 235 V N 3.222 123.118 119.914 -0.029 0.000 2.385 235 V HA 0.070 4.152 4.120 -0.064 0.000 0.269 235 V C 1.145 177.221 176.094 -0.029 0.000 1.043 235 V CA 0.055 62.334 62.300 -0.034 0.000 0.906 235 V CB 1.289 33.089 31.823 -0.039 0.000 0.995 235 V HN 0.277 nan 8.190 nan 0.000 0.467 236 Q N 3.174 122.955 119.800 -0.031 0.000 2.089 236 Q HA 0.034 4.336 4.340 -0.064 0.000 0.195 236 Q C 0.114 176.095 176.000 -0.032 0.000 0.963 236 Q CA 1.048 56.836 55.803 -0.026 0.000 0.834 236 Q CB 0.585 29.309 28.738 -0.023 0.000 0.906 236 Q HN 0.770 nan 8.270 nan 0.000 0.452 237 T N 0.700 115.222 114.554 -0.054 0.000 2.993 237 T HA 0.406 4.718 4.350 -0.064 0.000 0.312 237 T C -1.651 172.984 174.700 -0.108 0.000 1.115 237 T CA -0.632 61.424 62.100 -0.072 0.000 1.027 237 T CB 1.820 70.628 68.868 -0.099 0.000 1.116 237 T HN 0.165 nan 8.240 nan 0.000 0.464 238 L N 2.833 124.014 121.223 -0.071 0.000 2.272 238 L HA 0.634 4.936 4.340 -0.064 0.000 0.289 238 L C -0.099 176.627 176.870 -0.240 0.000 1.032 238 L CA -0.262 54.525 54.840 -0.088 0.000 0.810 238 L CB 0.980 43.094 42.059 0.092 0.000 1.205 238 L HN 0.726 nan 8.230 nan 0.000 0.422 239 E N 4.394 124.361 120.200 -0.388 0.000 2.129 239 E HA 0.682 4.994 4.350 -0.064 0.000 0.268 239 E C -1.210 175.159 176.600 -0.384 0.000 0.900 239 E CA -0.773 55.358 56.400 -0.449 0.000 0.755 239 E CB 1.353 30.794 29.700 -0.431 0.000 1.117 239 E HN 0.831 nan 8.360 nan 0.000 0.410 240 A N 4.752 127.380 122.820 -0.321 0.000 2.309 240 A HA 0.429 4.711 4.320 -0.064 0.000 0.298 240 A C -1.338 176.283 177.584 0.061 0.000 1.165 240 A CA -0.588 51.373 52.037 -0.127 0.000 0.821 240 A CB 0.417 19.455 19.000 0.063 0.000 1.102 240 A HN 0.615 nan 8.150 nan 0.000 0.500 241 W N 2.641 123.871 121.300 -0.116 0.000 2.318 241 W HA 0.473 5.102 4.660 -0.052 0.000 0.315 241 W C -0.817 175.613 176.519 -0.148 0.000 1.033 241 W CA -1.147 56.094 57.345 -0.173 0.000 1.275 241 W CB 1.180 30.484 29.460 -0.261 0.000 1.250 241 W HN 0.343 nan 8.180 nan 0.000 0.421 242 V N 6.602 126.562 119.914 0.076 0.000 2.368 242 V HA 0.189 4.271 4.120 -0.064 0.000 0.266 242 V C 0.387 176.486 176.094 0.008 0.000 1.045 242 V CA -0.615 61.701 62.300 0.026 0.000 0.899 242 V CB 0.418 32.246 31.823 0.009 0.000 1.006 242 V HN 0.131 nan 8.190 nan 0.000 0.470 243 I N 4.899 125.469 120.570 0.001 0.000 2.337 243 I HA 0.292 4.424 4.170 -0.064 0.000 0.291 243 I C 0.465 176.604 176.117 0.036 0.000 1.046 243 I CA -0.346 60.957 61.300 0.005 0.000 1.324 243 I CB 0.143 38.136 38.000 -0.011 0.000 1.409 243 I HN 0.562 nan 8.210 nan 0.000 0.494 244 H N 3.812 122.825 119.070 -0.094 0.000 2.629 244 H HA 0.376 4.893 4.556 -0.064 0.000 0.357 244 H C 1.207 176.530 175.328 -0.009 0.000 1.121 244 H CA 0.377 56.399 56.048 -0.043 0.000 1.406 244 H CB 1.143 30.894 29.762 -0.018 0.000 1.456 244 H HN 0.761 nan 8.280 nan 0.000 0.579 245 G N 1.332 110.178 108.800 0.075 0.000 2.833 245 G HA2 0.182 4.104 3.960 -0.064 0.000 0.214 245 G HA3 0.182 4.104 3.960 -0.064 0.000 0.214 245 G C 0.952 175.889 174.900 0.061 0.000 1.075 245 G CA 0.441 45.572 45.100 0.051 0.000 0.799 245 G HN 0.780 nan 8.290 nan 0.000 0.541 246 G N 0.043 108.893 108.800 0.082 0.000 2.666 246 G HA2 0.332 4.254 3.960 -0.064 0.000 0.207 246 G HA3 0.332 4.254 3.960 -0.064 0.000 0.207 246 G C 0.909 175.859 174.900 0.083 0.000 1.481 246 G CA -0.383 44.761 45.100 0.073 0.000 1.071 246 G HN 0.122 nan 8.290 nan 0.000 0.572 247 R N -0.551 119.994 120.500 0.074 0.000 2.127 247 R HA 0.068 4.370 4.340 -0.064 0.000 0.219 247 R C 1.783 178.118 176.300 0.058 0.000 1.133 247 R CA 2.041 58.174 56.100 0.056 0.000 0.890 247 R CB -0.223 30.102 30.300 0.042 0.000 0.804 247 R HN 0.662 nan 8.270 nan 0.000 0.443 248 E N -1.143 119.089 120.200 0.055 0.000 3.423 248 E HA -0.001 4.311 4.350 -0.064 0.000 0.222 248 E C -1.012 175.595 176.600 0.011 0.000 1.236 248 E CA -0.017 56.400 56.400 0.028 0.000 1.137 248 E CB -0.034 29.667 29.700 0.001 0.000 3.049 248 E HN 0.372 nan 8.360 nan 0.000 0.608 249 D N 1.644 122.030 120.400 -0.025 0.000 2.371 249 D HA 0.315 4.917 4.640 -0.064 0.000 0.256 249 D C -0.168 176.145 176.300 0.022 0.000 1.193 249 D CA -0.114 53.846 54.000 -0.067 0.000 0.881 249 D CB 1.006 41.759 40.800 -0.078 0.000 1.143 249 D HN 0.238 nan 8.370 nan 0.000 0.473 250 S N 1.617 117.362 115.700 0.075 0.000 2.880 250 S HA 0.645 5.077 4.470 -0.064 0.000 0.308 250 S C -0.268 174.496 174.600 0.273 0.000 1.195 250 S CA -1.368 56.953 58.200 0.203 0.000 0.866 250 S CB 0.717 64.108 63.200 0.318 0.000 1.254 250 S HN 0.420 nan 8.310 nan 0.000 0.571 251 R N 0.901 121.569 120.500 0.280 0.000 2.707 251 R HA 0.434 4.736 4.340 -0.064 0.000 0.270 251 R C -0.575 175.919 176.300 0.323 0.000 1.083 251 R CA -0.319 55.916 56.100 0.225 0.000 1.182 251 R CB 0.038 30.415 30.300 0.128 0.000 1.084 251 R HN 0.652 nan 8.270 nan 0.000 0.528 252 D N 1.538 122.066 120.400 0.213 0.000 2.435 252 D HA 0.034 4.636 4.640 -0.064 0.000 0.230 252 D C 0.437 176.806 176.300 0.115 0.000 1.215 252 D CA 0.083 54.193 54.000 0.184 0.000 0.947 252 D CB 0.295 41.177 40.800 0.137 0.000 1.048 252 D HN 0.433 nan 8.370 nan 0.000 0.512 253 L N 2.248 123.529 121.223 0.096 0.000 2.551 253 L HA -0.061 4.241 4.340 -0.064 0.000 0.228 253 L C 2.078 178.974 176.870 0.043 0.000 1.153 253 L CA 0.064 54.915 54.840 0.018 0.000 0.851 253 L CB -0.088 41.901 42.059 -0.116 0.000 0.959 253 L HN 0.479 nan 8.230 nan 0.000 0.451 254 c N -0.118 118.519 118.600 0.063 0.000 2.472 254 c HA -0.057 4.474 4.570 -0.064 0.000 0.278 254 c C 2.293 176.439 174.090 0.093 0.000 1.447 254 c CA 0.244 56.626 56.329 0.089 0.000 1.773 254 c CB -0.701 41.855 42.510 0.077 0.000 1.793 254 c HN 0.536 nan 8.230 nan 0.000 0.544 255 Q N 0.433 120.276 119.800 0.072 0.000 2.319 255 Q HA 0.123 4.425 4.340 -0.064 0.000 0.202 255 Q C 0.107 176.136 176.000 0.048 0.000 0.896 255 Q CA 0.218 56.057 55.803 0.060 0.000 0.942 255 Q CB -0.295 28.477 28.738 0.055 0.000 1.083 255 Q HN 0.708 nan 8.270 nan 0.000 0.510 256 D N 1.369 121.797 120.400 0.048 0.000 2.443 256 D HA -0.015 4.587 4.640 -0.064 0.000 0.239 256 D C -1.506 174.818 176.300 0.040 0.000 1.136 256 D CA -1.348 52.676 54.000 0.040 0.000 0.879 256 D CB 1.335 42.158 40.800 0.038 0.000 1.195 256 D HN -0.136 nan 8.370 nan 0.000 0.443 257 P HA -0.173 nan 4.420 nan 0.000 0.216 257 P C 1.199 178.526 177.300 0.045 0.000 1.150 257 P CA 1.580 64.699 63.100 0.032 0.000 0.837 257 P CB -0.111 31.607 31.700 0.029 0.000 0.786 258 T N -3.358 111.241 114.554 0.076 0.000 2.867 258 T HA -0.083 4.229 4.350 -0.064 0.000 0.268 258 T C 1.770 176.551 174.700 0.135 0.000 1.057 258 T CA 0.844 63.035 62.100 0.153 0.000 1.136 258 T CB -0.931 68.049 68.868 0.186 0.000 0.874 258 T HN -0.117 nan 8.240 nan 0.000 0.466 259 I N 1.331 121.942 120.570 0.068 0.000 2.252 259 I HA -0.022 4.109 4.170 -0.064 0.000 0.245 259 I C 2.522 178.553 176.117 -0.144 0.000 1.102 259 I CA 1.097 62.393 61.300 -0.007 0.000 1.385 259 I CB -0.865 37.191 38.000 0.094 0.000 1.064 259 I HN 0.235 nan 8.210 nan 0.000 0.414 260 K N 0.824 121.184 120.400 -0.067 0.000 2.097 260 K HA -0.214 4.068 4.320 -0.064 0.000 0.206 260 K C 1.893 178.400 176.600 -0.156 0.000 1.049 260 K CA 1.129 57.359 56.287 -0.096 0.000 0.933 260 K CB -0.414 32.068 32.500 -0.030 0.000 0.717 260 K HN 0.476 nan 8.250 nan 0.000 0.442 261 E N 0.814 120.953 120.200 -0.102 0.000 2.051 261 E HA -0.191 4.121 4.350 -0.064 0.000 0.192 261 E C 2.019 178.459 176.600 -0.266 0.000 0.991 261 E CA 0.802 57.150 56.400 -0.086 0.000 0.799 261 E CB -0.050 29.693 29.700 0.072 0.000 0.748 261 E HN 0.083 nan 8.360 nan 0.000 0.449 262 L N 1.823 122.736 121.223 -0.517 0.000 2.017 262 L HA -0.194 4.108 4.340 -0.064 0.000 0.208 262 L C 2.288 178.617 176.870 -0.901 0.000 1.073 262 L CA 2.350 56.601 54.840 -0.982 0.000 0.745 262 L CB -0.717 40.601 42.059 -1.235 0.000 0.894 262 L HN 0.253 nan 8.230 nan 0.000 0.432 263 E N -1.228 118.348 120.200 -1.039 0.000 2.097 263 E HA -0.275 4.037 4.350 -0.064 0.000 0.196 263 E C 2.245 178.592 176.600 -0.422 0.000 1.000 263 E CA 1.523 57.348 56.400 -0.958 0.000 0.804 263 E CB -0.242 29.100 29.700 -0.597 0.000 0.740 263 E HN 0.579 nan 8.360 nan 0.000 0.454 264 S N -0.210 115.311 115.700 -0.299 0.000 2.356 264 S HA -0.124 4.307 4.470 -0.064 0.000 0.223 264 S C 1.971 176.482 174.600 -0.149 0.000 1.032 264 S CA 1.194 59.295 58.200 -0.165 0.000 1.005 264 S CB -0.263 62.871 63.200 -0.110 0.000 0.867 264 S HN 0.332 nan 8.310 nan 0.000 0.449 265 I N 1.408 121.865 120.570 -0.189 0.000 2.179 265 I HA -0.166 3.966 4.170 -0.064 0.000 0.242 265 I C 2.171 178.194 176.117 -0.156 0.000 1.088 265 I CA 0.941 62.157 61.300 -0.140 0.000 1.357 265 I CB -0.318 37.592 38.000 -0.151 0.000 1.051 265 I HN 0.324 nan 8.210 nan 0.000 0.409 266 I N 0.343 120.775 120.570 -0.230 0.000 2.226 266 I HA -0.247 3.885 4.170 -0.064 0.000 0.245 266 I C 2.665 178.733 176.117 -0.082 0.000 1.100 266 I CA 1.556 62.761 61.300 -0.158 0.000 1.374 266 I CB -1.057 36.858 38.000 -0.142 0.000 1.057 266 I HN 0.185 nan 8.210 nan 0.000 0.413 267 S N 0.632 116.284 115.700 -0.081 0.000 2.382 267 S HA -0.172 4.260 4.470 -0.064 0.000 0.228 267 S C 1.830 176.411 174.600 -0.032 0.000 1.027 267 S CA 1.230 59.408 58.200 -0.036 0.000 0.991 267 S CB -0.167 63.012 63.200 -0.036 0.000 0.823 267 S HN 0.427 nan 8.310 nan 0.000 0.469 268 K N 0.624 120.999 120.400 -0.042 0.000 2.439 268 K HA 0.113 4.395 4.320 -0.064 0.000 0.197 268 K C 1.697 178.287 176.600 -0.017 0.000 1.041 268 K CA 0.413 56.685 56.287 -0.025 0.000 0.970 268 K CB 0.045 32.532 32.500 -0.023 0.000 0.773 268 K HN 0.192 nan 8.250 nan 0.000 0.479 269 R N 0.731 121.217 120.500 -0.025 0.000 2.310 269 R HA 0.084 4.386 4.340 -0.064 0.000 0.202 269 R C -0.246 176.044 176.300 -0.015 0.000 0.933 269 R CA 0.026 56.116 56.100 -0.017 0.000 1.054 269 R CB 0.064 30.347 30.300 -0.028 0.000 0.985 269 R HN 0.166 nan 8.270 nan 0.000 0.489 270 N N 0.539 119.231 118.700 -0.014 0.000 2.780 270 N HA -0.168 4.534 4.740 -0.064 0.000 0.248 270 N C -0.921 174.584 175.510 -0.009 0.000 1.102 270 N CA 1.031 54.076 53.050 -0.009 0.000 0.697 270 N CB -1.420 37.062 38.487 -0.008 0.000 1.028 270 N HN 0.280 nan 8.380 nan 0.000 0.554 271 I N 0.585 121.149 120.570 -0.009 0.000 2.545 271 I HA 0.187 4.319 4.170 -0.064 0.000 0.292 271 I C 0.609 176.737 176.117 0.018 0.000 1.040 271 I CA -0.688 60.610 61.300 -0.004 0.000 1.068 271 I CB 1.974 39.966 38.000 -0.013 0.000 1.251 271 I HN -0.104 nan 8.210 nan 0.000 0.424 272 Q N 3.760 123.573 119.800 0.021 0.000 2.354 272 Q HA 0.379 4.681 4.340 -0.064 0.000 0.244 272 Q C -1.286 174.770 176.000 0.094 0.000 0.969 272 Q CA -0.178 55.651 55.803 0.042 0.000 0.885 272 Q CB 1.755 30.499 28.738 0.010 0.000 1.241 272 Q HN 0.418 nan 8.270 nan 0.000 0.461 273 F N 0.601 120.518 119.950 -0.055 0.000 2.520 273 F HA 0.480 4.965 4.527 -0.069 0.000 0.322 273 F C -0.684 175.090 175.800 -0.044 0.000 1.103 273 F CA -0.446 57.516 58.000 -0.063 0.000 0.926 273 F CB 1.910 40.866 39.000 -0.074 0.000 1.154 273 F HN 0.424 nan 8.300 nan 0.000 0.453 274 S N 5.078 120.267 115.700 -0.851 0.000 2.570 274 S HA 0.800 5.232 4.470 -0.064 0.000 0.286 274 S C -1.609 172.441 174.600 -0.917 0.000 1.099 274 S CA -0.458 57.364 58.200 -0.630 0.000 0.913 274 S CB 1.349 64.368 63.200 -0.303 0.000 1.085 274 S HN 0.983 nan 8.310 nan 0.000 0.480 275 c N 3.490 121.816 118.600 -0.457 0.000 2.783 275 c HA 0.802 5.334 4.570 -0.064 0.000 0.312 275 c C -1.658 172.393 174.090 -0.065 0.000 1.182 275 c CA -0.463 55.712 56.329 -0.257 0.000 1.432 275 c CB 0.798 43.246 42.510 -0.103 0.000 1.933 275 c HN 1.033 nan 8.230 nan 0.000 0.473 276 K N 3.677 124.083 120.400 0.010 0.000 2.464 276 K HA 0.451 4.733 4.320 -0.064 0.000 0.253 276 K C -0.972 175.568 176.600 -0.101 0.000 0.933 276 K CA -0.557 55.706 56.287 -0.040 0.000 0.801 276 K CB 1.579 34.037 32.500 -0.070 0.000 1.271 276 K HN 0.667 nan 8.250 nan 0.000 0.430 277 N N 2.361 120.936 118.700 -0.208 0.000 2.499 277 N HA 0.267 4.969 4.740 -0.064 0.000 0.281 277 N C -0.610 174.591 175.510 -0.514 0.000 1.098 277 N CA 0.009 52.813 53.050 -0.411 0.000 0.979 277 N CB 1.019 38.964 38.487 -0.903 0.000 1.121 277 N HN 0.398 nan 8.380 nan 0.000 0.466 278 I N 3.363 123.668 120.570 -0.442 0.000 2.388 278 I HA 0.117 4.249 4.170 -0.064 0.000 0.281 278 I C 0.342 176.244 176.117 -0.359 0.000 1.046 278 I CA -0.511 60.535 61.300 -0.423 0.000 1.187 278 I CB 0.390 38.077 38.000 -0.521 0.000 1.351 278 I HN 0.497 nan 8.210 nan 0.000 0.472 279 Y N 4.381 124.477 120.300 -0.340 0.000 2.263 279 Y HA 0.064 4.578 4.550 -0.060 0.000 0.292 279 Y C 1.046 176.846 175.900 -0.165 0.000 1.130 279 Y CA 0.886 58.711 58.100 -0.459 0.000 1.179 279 Y CB 0.116 38.332 38.460 -0.405 0.000 0.998 279 Y HN 0.343 nan 8.280 nan 0.000 0.532 280 R N 0.108 120.639 120.500 0.053 0.000 2.487 280 R HA 0.205 4.507 4.340 -0.064 0.000 0.288 280 R C -2.392 173.951 176.300 0.072 0.000 1.394 280 R CA -1.522 54.614 56.100 0.061 0.000 1.155 280 R CB 1.028 31.359 30.300 0.052 0.000 1.156 280 R HN -0.023 nan 8.270 nan 0.000 0.553 281 P HA -0.179 nan 4.420 nan 0.000 0.220 281 P C 0.696 178.092 177.300 0.160 0.000 1.148 281 P CA 1.098 64.275 63.100 0.128 0.000 0.803 281 P CB 0.264 32.018 31.700 0.090 0.000 0.782 282 D N 0.675 121.131 120.400 0.094 0.000 2.117 282 D HA -0.211 4.391 4.640 -0.064 0.000 0.197 282 D C 1.828 178.160 176.300 0.053 0.000 0.987 282 D CA 1.345 55.384 54.000 0.065 0.000 0.829 282 D CB -0.764 40.061 40.800 0.042 0.000 0.961 282 D HN 0.182 nan 8.370 nan 0.000 0.460 283 K N -0.426 120.011 120.400 0.061 0.000 2.057 283 K HA -0.162 4.120 4.320 -0.064 0.000 0.207 283 K C 2.221 178.853 176.600 0.054 0.000 1.049 283 K CA 0.767 57.080 56.287 0.043 0.000 0.931 283 K CB -0.426 32.098 32.500 0.040 0.000 0.714 283 K HN 0.071 nan 8.250 nan 0.000 0.440 284 F N 1.907 121.822 119.950 -0.058 0.000 2.065 284 F HA -0.232 4.254 4.527 -0.067 0.000 0.298 284 F C 1.641 177.415 175.800 -0.045 0.000 1.112 284 F CA 1.649 59.593 58.000 -0.093 0.000 1.212 284 F CB -0.444 38.465 39.000 -0.152 0.000 0.975 284 F HN -0.015 nan 8.300 nan 0.000 0.476 285 L N -0.261 120.838 121.223 -0.207 0.000 2.083 285 L HA -0.206 4.096 4.340 -0.064 0.000 0.209 285 L C 2.522 179.281 176.870 -0.186 0.000 1.083 285 L CA 1.387 56.068 54.840 -0.265 0.000 0.752 285 L CB -0.792 41.235 42.059 -0.054 0.000 0.899 285 L HN 0.228 nan 8.230 nan 0.000 0.433 286 Q N -0.317 119.420 119.800 -0.104 0.000 2.124 286 Q HA -0.186 4.116 4.340 -0.064 0.000 0.202 286 Q C 2.279 178.223 176.000 -0.094 0.000 0.977 286 Q CA 1.887 57.646 55.803 -0.075 0.000 0.850 286 Q CB -0.515 28.200 28.738 -0.038 0.000 0.901 286 Q HN 0.504 nan 8.270 nan 0.000 0.429 287 c N -1.405 117.122 118.600 -0.122 0.000 2.446 287 c HA 0.040 4.571 4.570 -0.064 0.000 0.279 287 c C 2.524 176.531 174.090 -0.140 0.000 1.366 287 c CA 0.419 56.684 56.329 -0.108 0.000 1.763 287 c CB -0.769 41.694 42.510 -0.078 0.000 1.929 287 c HN 0.322 nan 8.230 nan 0.000 0.509 288 V N 1.094 120.864 119.914 -0.240 0.000 2.358 288 V HA -0.188 3.894 4.120 -0.064 0.000 0.246 288 V C 2.399 178.427 176.094 -0.110 0.000 1.047 288 V CA 1.750 63.938 62.300 -0.186 0.000 1.035 288 V CB -0.531 31.141 31.823 -0.251 0.000 0.658 288 V HN 0.562 nan 8.190 nan 0.000 0.452 289 K N 0.329 120.664 120.400 -0.109 0.000 2.097 289 K HA -0.043 4.239 4.320 -0.064 0.000 0.205 289 K C 0.328 176.894 176.600 -0.057 0.000 1.050 289 K CA 1.347 57.589 56.287 -0.074 0.000 0.938 289 K CB -0.072 32.389 32.500 -0.065 0.000 0.718 289 K HN 0.500 nan 8.250 nan 0.000 0.442 290 N N 0.257 118.923 118.700 -0.056 0.000 2.752 290 N HA 0.087 4.789 4.740 -0.064 0.000 0.260 290 N C -2.413 173.074 175.510 -0.038 0.000 1.562 290 N CA -0.829 52.197 53.050 -0.041 0.000 0.788 290 N CB 1.676 40.142 38.487 -0.035 0.000 1.192 290 N HN -0.045 nan 8.380 nan 0.000 0.503 291 P HA -0.101 nan 4.420 nan 0.000 0.233 291 P C 0.268 177.556 177.300 -0.020 0.000 1.167 291 P CA 0.988 64.070 63.100 -0.029 0.000 0.770 291 P CB 0.461 32.148 31.700 -0.022 0.000 0.837 292 E N -0.116 120.073 120.200 -0.018 0.000 2.481 292 E HA -0.038 4.274 4.350 -0.064 0.000 0.195 292 E C 0.531 177.122 176.600 -0.014 0.000 1.047 292 E CA -0.111 56.281 56.400 -0.014 0.000 0.867 292 E CB -0.250 29.442 29.700 -0.012 0.000 0.858 292 E HN 0.238 nan 8.360 nan 0.000 0.513 293 D N 1.446 121.835 120.400 -0.018 0.000 2.531 293 D HA -0.076 4.525 4.640 -0.064 0.000 0.239 293 D C 1.274 177.565 176.300 -0.015 0.000 1.144 293 D CA 0.263 54.253 54.000 -0.017 0.000 0.869 293 D CB 1.065 41.852 40.800 -0.021 0.000 1.160 293 D HN 0.016 nan 8.370 nan 0.000 0.484 294 S N 2.257 117.949 115.700 -0.013 0.000 2.387 294 S HA -0.260 4.172 4.470 -0.064 0.000 0.230 294 S C 1.835 176.427 174.600 -0.013 0.000 1.035 294 S CA 1.478 59.671 58.200 -0.012 0.000 1.014 294 S CB -0.532 62.662 63.200 -0.011 0.000 0.836 294 S HN 0.506 nan 8.310 nan 0.000 0.466 295 S N 0.191 115.883 115.700 -0.014 0.000 2.515 295 S HA 0.121 4.553 4.470 -0.064 0.000 0.231 295 S C 1.113 175.705 174.600 -0.014 0.000 0.987 295 S CA 0.114 58.305 58.200 -0.014 0.000 0.936 295 S CB -1.268 61.924 63.200 -0.014 0.000 0.766 295 S HN 0.637 nan 8.310 nan 0.000 0.528 296 c N 0.000 118.592 118.600 -0.014 0.000 2.653 296 c HA 0.000 4.532 4.570 -0.064 0.000 0.325 296 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 296 c CB 0.000 42.499 42.510 -0.017 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568