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 3hvs_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVc AASVRKFNQL ATEIDNTVVL CISADLPFAQ SRFcGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAVLKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.570 174.600 -0.049 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 3 Q N -0.271 119.495 119.800 -0.057 0.000 2.458 3 Q HA 0.800 5.033 4.340 -0.179 0.000 0.282 3 Q C -1.335 174.620 176.000 -0.075 0.000 1.106 3 Q CA -0.971 54.795 55.803 -0.063 0.000 0.814 3 Q CB 2.310 31.008 28.738 -0.068 0.000 1.425 3 Q HN 0.715 nan 8.270 nan 0.000 0.437 4 T N 0.979 115.479 114.554 -0.090 0.000 2.841 4 T HA 0.562 4.804 4.350 -0.179 0.000 0.285 4 T C -0.428 174.151 174.700 -0.202 0.000 0.991 4 T CA -0.601 61.411 62.100 -0.145 0.000 0.966 4 T CB 1.067 69.853 68.868 -0.136 0.000 0.962 4 T HN 0.490 nan 8.240 nan 0.000 0.438 5 V N 1.294 121.051 119.914 -0.262 0.000 3.221 5 V HA 0.813 4.825 4.120 -0.179 0.000 0.305 5 V C -1.242 174.500 176.094 -0.587 0.000 1.263 5 V CA -0.990 61.138 62.300 -0.287 0.000 1.048 5 V CB 1.518 33.288 31.823 -0.088 0.000 1.203 5 V HN 0.913 nan 8.190 nan 0.000 0.476 6 H N -0.348 118.751 119.070 0.049 0.000 2.851 6 H HA 0.747 5.195 4.556 -0.180 0.000 0.372 6 H C -1.740 173.692 175.328 0.173 0.000 1.158 6 H CA -0.188 55.910 56.048 0.082 0.000 1.159 6 H CB 2.133 31.922 29.762 0.044 0.000 1.757 6 H HN 0.763 nan 8.280 nan 0.000 0.546 7 F N 3.699 123.711 119.950 0.104 0.000 2.539 7 F HA 0.184 4.603 4.527 -0.180 0.000 0.328 7 F C -0.137 175.701 175.800 0.062 0.000 1.148 7 F CA -1.209 56.829 58.000 0.063 0.000 0.940 7 F CB 1.079 40.099 39.000 0.033 0.000 1.194 7 F HN 0.798 nan 8.300 nan 0.000 0.438 8 Q N 3.994 123.629 119.800 -0.276 0.000 2.416 8 Q HA -0.230 4.003 4.340 -0.179 0.000 0.319 8 Q C 0.832 176.751 176.000 -0.136 0.000 1.318 8 Q CA 1.109 56.745 55.803 -0.279 0.000 0.915 8 Q CB -2.362 26.076 28.738 -0.500 0.000 1.184 8 Q HN 1.926 nan 8.270 nan 0.000 0.444 9 G N -0.446 108.343 108.800 -0.019 0.000 2.225 9 G HA2 -0.344 3.509 3.960 -0.179 0.000 0.254 9 G HA3 -0.344 3.509 3.960 -0.179 0.000 0.254 9 G C -0.023 174.932 174.900 0.090 0.000 0.988 9 G CA 0.205 45.300 45.100 -0.008 0.000 0.625 9 G HN 0.635 nan 8.290 nan 0.000 0.527 10 N N 2.634 121.392 118.700 0.097 0.000 2.499 10 N HA 0.515 5.148 4.740 -0.179 0.000 0.281 10 N C -2.371 173.246 175.510 0.178 0.000 1.098 10 N CA -1.188 51.933 53.050 0.118 0.000 0.979 10 N CB 1.701 40.220 38.487 0.054 0.000 1.121 10 N HN 0.158 nan 8.380 nan 0.000 0.466 11 P HA 0.083 nan 4.420 nan 0.000 0.275 11 P C -0.965 176.308 177.300 -0.044 0.000 1.227 11 P CA -0.092 62.980 63.100 -0.046 0.000 0.781 11 P CB 1.072 32.760 31.700 -0.020 0.000 0.906 12 V N 3.044 122.889 119.914 -0.116 0.000 2.577 12 V HA 0.243 4.256 4.120 -0.179 0.000 0.303 12 V C 0.285 176.327 176.094 -0.087 0.000 1.042 12 V CA -0.434 61.831 62.300 -0.057 0.000 0.872 12 V CB 2.053 33.860 31.823 -0.026 0.000 0.998 12 V HN 0.501 nan 8.190 nan 0.000 0.423 13 T N 4.446 118.965 114.554 -0.058 0.000 2.832 13 T HA 0.510 4.753 4.350 -0.179 0.000 0.296 13 T C -0.191 174.475 174.700 -0.057 0.000 0.968 13 T CA -0.184 61.881 62.100 -0.058 0.000 1.107 13 T CB 1.184 70.028 68.868 -0.040 0.000 0.916 13 T HN 0.394 nan 8.240 nan 0.000 0.517 14 V N 2.565 122.441 119.914 -0.063 0.000 2.487 14 V HA 0.651 4.664 4.120 -0.179 0.000 0.298 14 V C 0.468 176.527 176.094 -0.058 0.000 1.028 14 V CA -1.342 60.921 62.300 -0.061 0.000 0.860 14 V CB 1.437 33.219 31.823 -0.069 0.000 0.991 14 V HN 1.114 nan 8.190 nan 0.000 0.427 15 A N 4.676 127.464 122.820 -0.053 0.000 2.445 15 A HA 0.546 4.758 4.320 -0.179 0.000 0.242 15 A C 0.852 178.400 177.584 -0.060 0.000 1.075 15 A CA 0.209 52.215 52.037 -0.051 0.000 0.777 15 A CB -0.199 18.774 19.000 -0.045 0.000 1.013 15 A HN 1.099 nan 8.150 nan 0.000 0.493 16 N N -0.650 118.017 118.700 -0.056 0.000 1.210 16 N HA -0.195 4.437 4.740 -0.179 0.000 0.127 16 N C -0.001 175.466 175.510 -0.071 0.000 0.844 16 N CA 1.315 54.327 53.050 -0.063 0.000 0.899 16 N CB -1.169 37.274 38.487 -0.072 0.000 1.086 16 N HN 1.118 nan 8.380 nan 0.000 0.588 17 S N -0.167 115.482 115.700 -0.085 0.000 2.619 17 S HA 0.574 4.937 4.470 -0.179 0.000 0.280 17 S C -0.534 174.001 174.600 -0.109 0.000 1.150 17 S CA -0.717 57.430 58.200 -0.089 0.000 0.978 17 S CB 0.741 63.892 63.200 -0.081 0.000 1.041 17 S HN 0.516 nan 8.310 nan 0.000 0.485 18 I N 5.460 125.968 120.570 -0.104 0.000 2.815 18 I HA 0.235 4.298 4.170 -0.179 0.000 0.291 18 I C -2.047 173.995 176.117 -0.125 0.000 1.209 18 I CA -1.524 59.710 61.300 -0.109 0.000 1.431 18 I CB 0.868 38.812 38.000 -0.093 0.000 1.351 18 I HN 0.439 nan 8.210 nan 0.000 0.585 19 P HA 0.079 nan 4.420 nan 0.000 0.271 19 P C -1.298 175.940 177.300 -0.102 0.000 1.216 19 P CA -0.127 62.887 63.100 -0.143 0.000 0.771 19 P CB 0.537 32.131 31.700 -0.176 0.000 0.864 20 Q N 1.079 120.824 119.800 -0.092 0.000 2.212 20 Q HA 0.520 4.753 4.340 -0.179 0.000 0.238 20 Q C 0.056 176.019 176.000 -0.062 0.000 0.955 20 Q CA -0.811 54.939 55.803 -0.088 0.000 0.906 20 Q CB 1.096 29.789 28.738 -0.074 0.000 1.215 20 Q HN 0.487 nan 8.270 nan 0.000 0.478 21 A N 0.015 122.798 122.820 -0.061 0.000 2.546 21 A HA 0.394 4.606 4.320 -0.179 0.000 0.243 21 A C 1.144 178.723 177.584 -0.009 0.000 1.063 21 A CA 1.074 53.102 52.037 -0.016 0.000 0.757 21 A CB -0.651 18.351 19.000 0.003 0.000 0.991 21 A HN 0.961 nan 8.150 nan 0.000 0.503 22 G N 1.675 110.479 108.800 0.006 0.000 2.234 22 G HA2 -0.202 3.650 3.960 -0.179 0.000 0.235 22 G HA3 -0.202 3.650 3.960 -0.179 0.000 0.235 22 G C 0.643 175.539 174.900 -0.006 0.000 0.997 22 G CA 0.330 45.431 45.100 0.002 0.000 0.623 22 G HN 1.149 nan 8.290 nan 0.000 0.514 23 S N 0.386 116.076 115.700 -0.017 0.000 2.593 23 S HA 0.510 4.872 4.470 -0.179 0.000 0.269 23 S C 0.382 174.974 174.600 -0.014 0.000 1.334 23 S CA 0.056 58.236 58.200 -0.032 0.000 1.015 23 S CB 1.378 64.541 63.200 -0.062 0.000 0.912 23 S HN 0.528 nan 8.310 nan 0.000 0.541 24 K N 1.968 122.354 120.400 -0.022 0.000 2.276 24 K HA 0.453 4.666 4.320 -0.179 0.000 0.285 24 K C -0.355 176.239 176.600 -0.009 0.000 1.062 24 K CA -0.311 55.974 56.287 -0.004 0.000 0.918 24 K CB 0.435 32.932 32.500 -0.006 0.000 1.055 24 K HN 0.582 nan 8.250 nan 0.000 0.477 25 A N 5.353 128.202 122.820 0.048 0.000 2.484 25 A HA 0.083 4.296 4.320 -0.179 0.000 0.268 25 A C -0.228 177.431 177.584 0.126 0.000 1.114 25 A CA -0.048 52.057 52.037 0.114 0.000 0.780 25 A CB -0.213 18.934 19.000 0.245 0.000 1.061 25 A HN 0.799 nan 8.150 nan 0.000 0.505 26 Q N 1.423 121.276 119.800 0.089 0.000 2.337 26 Q HA 0.132 4.364 4.340 -0.179 0.000 0.270 26 Q C 0.655 176.862 176.000 0.344 0.000 1.002 26 Q CA 0.173 56.073 55.803 0.162 0.000 0.888 26 Q CB 0.636 29.430 28.738 0.094 0.000 1.222 26 Q HN 0.786 nan 8.270 nan 0.000 0.400 27 T N 2.069 116.735 114.554 0.186 0.000 2.903 27 T HA 0.293 4.535 4.350 -0.179 0.000 0.314 27 T C -0.705 174.148 174.700 0.256 0.000 1.078 27 T CA -0.053 62.099 62.100 0.086 0.000 1.114 27 T CB 0.079 68.953 68.868 0.009 0.000 0.987 27 T HN 0.410 nan 8.240 nan 0.000 0.548 28 F N -0.371 119.695 119.950 0.194 0.000 2.686 28 F HA 0.705 5.122 4.527 -0.184 0.000 0.311 28 F C -0.824 175.023 175.800 0.078 0.000 1.128 28 F CA -1.129 56.982 58.000 0.186 0.000 0.946 28 F CB 1.225 40.405 39.000 0.301 0.000 1.336 28 F HN 0.373 nan 8.300 nan 0.000 0.457 29 T N 2.747 117.500 114.554 0.332 0.000 2.848 29 T HA 0.769 5.011 4.350 -0.179 0.000 0.285 29 T C -0.768 174.014 174.700 0.138 0.000 0.995 29 T CA -0.483 61.722 62.100 0.175 0.000 0.970 29 T CB 1.485 70.393 68.868 0.066 0.000 0.976 29 T HN 0.649 nan 8.240 nan 0.000 0.441 30 L N 1.644 122.923 121.223 0.094 0.000 2.250 30 L HA 0.824 5.057 4.340 -0.179 0.000 0.252 30 L C -0.955 175.903 176.870 -0.021 0.000 1.054 30 L CA -1.354 53.463 54.840 -0.038 0.000 0.856 30 L CB 1.940 43.907 42.059 -0.154 0.000 1.443 30 L HN 0.292 nan 8.230 nan 0.000 0.427 31 V N 0.547 120.441 119.914 -0.033 0.000 2.448 31 V HA 0.671 4.684 4.120 -0.179 0.000 0.295 31 V C 0.168 176.276 176.094 0.024 0.000 1.025 31 V CA -0.615 61.693 62.300 0.012 0.000 0.859 31 V CB 1.458 33.316 31.823 0.058 0.000 0.988 31 V HN 0.829 nan 8.190 nan 0.000 0.431 32 A N 4.281 127.115 122.820 0.024 0.000 2.259 32 A HA 0.448 4.661 4.320 -0.179 0.000 0.278 32 A C 1.352 178.930 177.584 -0.009 0.000 1.107 32 A CA -0.106 51.941 52.037 0.016 0.000 0.828 32 A CB 0.337 19.357 19.000 0.033 0.000 1.111 32 A HN 0.995 nan 8.150 nan 0.000 0.498 33 K N -0.244 120.148 120.400 -0.012 0.000 2.218 33 K HA -0.186 4.027 4.320 -0.179 0.000 0.205 33 K C 0.047 176.634 176.600 -0.021 0.000 1.046 33 K CA 1.903 58.172 56.287 -0.031 0.000 0.933 33 K CB -0.263 32.236 32.500 -0.001 0.000 0.728 33 K HN 0.673 nan 8.250 nan 0.000 0.454 34 D N 1.227 121.629 120.400 0.004 0.000 2.358 34 D HA 0.036 4.569 4.640 -0.179 0.000 0.224 34 D C 0.700 177.015 176.300 0.025 0.000 1.123 34 D CA -0.218 53.795 54.000 0.022 0.000 0.833 34 D CB -0.194 40.622 40.800 0.027 0.000 0.946 34 D HN 0.386 nan 8.370 nan 0.000 0.505 35 L N -0.704 120.525 121.223 0.010 0.000 4.937 35 L HA -0.227 4.006 4.340 -0.179 0.000 0.422 35 L C 0.272 177.169 176.870 0.044 0.000 1.059 35 L CA 0.606 55.470 54.840 0.040 0.000 1.111 35 L CB -2.632 39.465 42.059 0.064 0.000 2.033 35 L HN 0.275 nan 8.230 nan 0.000 0.708 36 S N -0.741 114.975 115.700 0.027 0.000 2.601 36 S HA 0.471 4.834 4.470 -0.179 0.000 0.271 36 S C 0.088 174.695 174.600 0.011 0.000 1.305 36 S CA -0.857 57.353 58.200 0.017 0.000 1.022 36 S CB 1.756 64.962 63.200 0.010 0.000 0.940 36 S HN 0.128 nan 8.310 nan 0.000 0.525 37 D N 1.165 121.564 120.400 -0.001 0.000 2.351 37 D HA 0.436 4.969 4.640 -0.179 0.000 0.251 37 D C -0.565 175.732 176.300 -0.005 0.000 1.137 37 D CA -0.110 53.885 54.000 -0.008 0.000 0.879 37 D CB 1.325 42.115 40.800 -0.018 0.000 1.181 37 D HN 0.353 nan 8.370 nan 0.000 0.448 38 V N 2.196 122.120 119.914 0.017 0.000 2.540 38 V HA 0.474 4.486 4.120 -0.179 0.000 0.302 38 V C 0.401 176.519 176.094 0.039 0.000 1.035 38 V CA -0.665 61.653 62.300 0.029 0.000 0.873 38 V CB 2.002 33.894 31.823 0.115 0.000 0.992 38 V HN 0.730 nan 8.190 nan 0.000 0.428 39 T N 1.642 116.165 114.554 -0.052 0.000 2.932 39 T HA 0.500 4.742 4.350 -0.179 0.000 0.289 39 T C 0.750 175.322 174.700 -0.214 0.000 1.039 39 T CA -0.589 61.428 62.100 -0.138 0.000 1.024 39 T CB 1.702 70.484 68.868 -0.143 0.000 1.090 39 T HN 0.334 nan 8.240 nan 0.000 0.496 40 L N 2.098 122.984 121.223 -0.562 0.000 2.079 40 L HA 0.161 4.393 4.340 -0.179 0.000 0.210 40 L C 2.461 179.263 176.870 -0.113 0.000 1.081 40 L CA 2.587 57.146 54.840 -0.467 0.000 0.752 40 L CB -1.326 40.250 42.059 -0.806 0.000 0.896 40 L HN 0.984 nan 8.230 nan 0.000 0.433 41 G N -1.564 107.137 108.800 -0.164 0.000 2.470 41 G HA2 -0.260 3.593 3.960 -0.179 0.000 0.220 41 G HA3 -0.260 3.593 3.960 -0.179 0.000 0.220 41 G C 1.416 176.222 174.900 -0.157 0.000 1.121 41 G CA 0.653 45.686 45.100 -0.112 0.000 0.766 41 G HN 0.581 nan 8.290 nan 0.000 0.553 42 Q N -0.784 118.841 119.800 -0.292 0.000 2.364 42 Q HA 0.013 4.246 4.340 -0.179 0.000 0.207 42 Q C 0.829 176.429 176.000 -0.666 0.000 0.970 42 Q CA 0.583 56.089 55.803 -0.496 0.000 0.888 42 Q CB -0.070 28.274 28.738 -0.655 0.000 0.951 42 Q HN 0.614 nan 8.270 nan 0.000 0.469 43 F N -0.029 119.898 119.950 -0.038 0.000 2.668 43 F HA 0.340 4.767 4.527 -0.168 0.000 0.297 43 F C 0.660 176.455 175.800 -0.009 0.000 1.124 43 F CA -0.821 57.171 58.000 -0.013 0.000 1.353 43 F CB -0.199 38.803 39.000 0.004 0.000 0.992 43 F HN -0.146 nan 8.300 nan 0.000 0.524 44 A N 0.369 123.216 122.820 0.046 0.000 2.565 44 A HA 0.368 4.580 4.320 -0.179 0.000 0.237 44 A C 1.632 179.248 177.584 0.054 0.000 1.053 44 A CA 1.022 53.085 52.037 0.042 0.000 0.755 44 A CB -0.624 18.375 19.000 -0.000 0.000 0.980 44 A HN 1.080 nan 8.150 nan 0.000 0.506 45 G N 1.661 110.495 108.800 0.058 0.000 2.217 45 G HA2 -0.223 3.630 3.960 -0.179 0.000 0.246 45 G HA3 -0.223 3.630 3.960 -0.179 0.000 0.246 45 G C 0.340 175.277 174.900 0.063 0.000 0.990 45 G CA 0.764 45.894 45.100 0.050 0.000 0.627 45 G HN 0.877 nan 8.290 nan 0.000 0.522 46 K N -0.101 120.354 120.400 0.092 0.000 2.168 46 K HA 0.698 4.911 4.320 -0.179 0.000 0.239 46 K C 0.130 176.779 176.600 0.082 0.000 0.999 46 K CA -0.957 55.385 56.287 0.091 0.000 0.900 46 K CB 0.912 33.492 32.500 0.134 0.000 1.111 46 K HN 0.105 nan 8.250 nan 0.000 0.452 47 R N 1.162 121.698 120.500 0.061 0.000 2.404 47 R HA 0.231 4.463 4.340 -0.179 0.000 0.291 47 R C -0.920 175.403 176.300 0.038 0.000 1.025 47 R CA -0.462 55.673 56.100 0.058 0.000 0.991 47 R CB 0.657 30.985 30.300 0.047 0.000 1.053 47 R HN 0.312 nan 8.270 nan 0.000 0.479 48 K N 0.918 121.348 120.400 0.050 0.000 2.345 48 K HA 0.477 4.689 4.320 -0.179 0.000 0.255 48 K C -1.153 175.481 176.600 0.057 0.000 0.934 48 K CA -0.673 55.617 56.287 0.004 0.000 0.801 48 K CB 2.145 34.647 32.500 0.003 0.000 1.137 48 K HN 0.161 nan 8.250 nan 0.000 0.424 49 V N 4.187 124.125 119.914 0.040 0.000 2.370 49 V HA 0.359 4.371 4.120 -0.179 0.000 0.283 49 V C -0.517 175.638 176.094 0.101 0.000 1.023 49 V CA -0.890 61.483 62.300 0.122 0.000 0.857 49 V CB 0.903 32.826 31.823 0.166 0.000 0.985 49 V HN 0.585 nan 8.190 nan 0.000 0.443 50 L N 4.621 125.914 121.223 0.116 0.000 2.260 50 L HA 0.498 4.730 4.340 -0.179 0.000 0.289 50 L C 0.048 176.971 176.870 0.088 0.000 1.057 50 L CA -0.209 54.666 54.840 0.058 0.000 0.811 50 L CB 0.771 42.844 42.059 0.025 0.000 1.184 50 L HN 0.541 nan 8.230 nan 0.000 0.429 51 N N 4.970 123.729 118.700 0.099 0.000 2.558 51 N HA 0.447 5.080 4.740 -0.179 0.000 0.242 51 N C -0.998 174.489 175.510 -0.038 0.000 0.979 51 N CA -0.275 52.826 53.050 0.085 0.000 0.931 51 N CB 0.751 39.433 38.487 0.325 0.000 1.122 51 N HN 0.457 nan 8.380 nan 0.000 0.508 52 I N 3.516 123.946 120.570 -0.233 0.000 2.354 52 I HA 0.409 4.472 4.170 -0.179 0.000 0.292 52 I C -0.672 175.262 176.117 -0.305 0.000 0.989 52 I CA -0.600 60.619 61.300 -0.134 0.000 1.188 52 I CB 0.697 38.673 38.000 -0.040 0.000 1.342 52 I HN 0.245 nan 8.210 nan 0.000 0.457 53 F N 6.556 126.484 119.950 -0.037 0.000 2.551 53 F HA 0.430 4.845 4.527 -0.187 0.000 0.316 53 F C -1.733 174.032 175.800 -0.058 0.000 1.089 53 F CA -1.927 56.048 58.000 -0.042 0.000 0.915 53 F CB 1.310 40.271 39.000 -0.064 0.000 1.186 53 F HN 0.260 nan 8.300 nan 0.000 0.456 54 P HA -0.110 nan 4.420 nan 0.000 0.216 54 P C -0.123 177.193 177.300 0.026 0.000 1.153 54 P CA 1.257 64.372 63.100 0.025 0.000 0.858 54 P CB 0.332 32.002 31.700 -0.050 0.000 0.789 55 S N -1.978 113.756 115.700 0.057 0.000 2.543 55 S HA 0.401 4.763 4.470 -0.179 0.000 0.274 55 S C -0.078 174.475 174.600 -0.080 0.000 1.149 55 S CA -0.779 57.413 58.200 -0.012 0.000 0.866 55 S CB 0.378 63.568 63.200 -0.017 0.000 1.111 55 S HN 0.037 nan 8.310 nan 0.000 0.457 56 I N 0.250 120.685 120.570 -0.224 0.000 3.914 56 I HA 0.553 4.615 4.170 -0.179 0.000 0.333 56 I C 0.171 176.218 176.117 -0.116 0.000 1.449 56 I CA -0.007 61.071 61.300 -0.371 0.000 1.135 56 I CB 0.101 37.514 38.000 -0.979 0.000 1.073 56 I HN 0.430 nan 8.210 nan 0.000 0.401 57 D N 1.579 121.944 120.400 -0.060 0.000 2.957 57 D HA 0.082 4.614 4.640 -0.179 0.000 0.352 57 D C 1.373 177.681 176.300 0.013 0.000 1.352 57 D CA 0.208 54.204 54.000 -0.006 0.000 0.831 57 D CB 0.478 41.268 40.800 -0.016 0.000 1.147 57 D HN 0.318 nan 8.370 nan 0.000 0.467 58 T N -3.445 111.126 114.554 0.027 0.000 3.107 58 T HA 0.289 4.532 4.350 -0.179 0.000 0.249 58 T C 1.721 176.448 174.700 0.044 0.000 1.096 58 T CA 0.460 62.584 62.100 0.041 0.000 1.012 58 T CB 0.180 69.084 68.868 0.059 0.000 0.977 58 T HN 0.265 nan 8.240 nan 0.000 0.527 59 G N 0.391 109.215 108.800 0.039 0.000 2.184 59 G HA2 -0.210 3.643 3.960 -0.179 0.000 0.264 59 G HA3 -0.210 3.643 3.960 -0.179 0.000 0.264 59 G C 0.023 174.944 174.900 0.036 0.000 0.975 59 G CA 0.112 45.233 45.100 0.035 0.000 0.642 59 G HN 0.838 nan 8.290 nan 0.000 0.536 60 V N 0.077 120.018 119.914 0.045 0.000 2.623 60 V HA 0.500 4.513 4.120 -0.179 0.000 0.304 60 V C -0.023 176.102 176.094 0.051 0.000 1.054 60 V CA -0.682 61.645 62.300 0.045 0.000 0.882 60 V CB 2.022 33.878 31.823 0.055 0.000 1.002 60 V HN 0.358 nan 8.190 nan 0.000 0.424 61 c N 5.039 123.659 118.600 0.032 0.000 2.258 61 c HA 0.748 5.210 4.570 -0.179 0.000 0.321 61 c C 1.027 175.133 174.090 0.027 0.000 1.168 61 c CA -0.864 55.476 56.329 0.018 0.000 1.531 61 c CB 0.011 42.501 42.510 -0.034 0.000 2.095 61 c HN 0.974 nan 8.230 nan 0.000 0.449 62 A N 2.650 125.508 122.820 0.064 0.000 2.462 62 A HA 0.519 4.732 4.320 -0.179 0.000 0.243 62 A C 1.323 178.941 177.584 0.056 0.000 1.076 62 A CA 0.460 52.542 52.037 0.076 0.000 0.773 62 A CB 0.327 19.401 19.000 0.124 0.000 1.010 62 A HN 1.172 nan 8.150 nan 0.000 0.493 63 A N 1.925 124.771 122.820 0.044 0.000 2.015 63 A HA -0.043 4.170 4.320 -0.179 0.000 0.219 63 A C 2.337 179.943 177.584 0.038 0.000 1.163 63 A CA 2.011 54.061 52.037 0.022 0.000 0.646 63 A CB -0.990 18.020 19.000 0.016 0.000 0.806 63 A HN 1.649 nan 8.150 nan 0.000 0.448 64 S N -0.163 115.592 115.700 0.090 0.000 2.419 64 S HA -0.143 4.220 4.470 -0.179 0.000 0.235 64 S C 1.682 176.347 174.600 0.108 0.000 1.019 64 S CA 1.448 59.728 58.200 0.134 0.000 0.982 64 S CB -0.909 62.450 63.200 0.264 0.000 0.789 64 S HN 0.265 nan 8.310 nan 0.000 0.490 65 V N 2.176 122.184 119.914 0.156 0.000 2.244 65 V HA -0.097 3.916 4.120 -0.179 0.000 0.244 65 V C 2.915 179.051 176.094 0.070 0.000 1.042 65 V CA 2.086 64.511 62.300 0.207 0.000 1.006 65 V CB -0.774 31.205 31.823 0.260 0.000 0.641 65 V HN 0.493 nan 8.190 nan 0.000 0.446 66 R N 0.235 120.707 120.500 -0.047 0.000 2.092 66 R HA -0.189 4.043 4.340 -0.179 0.000 0.231 66 R C 2.411 178.662 176.300 -0.081 0.000 1.119 66 R CA 1.821 57.855 56.100 -0.108 0.000 0.970 66 R CB -0.224 29.983 30.300 -0.156 0.000 0.864 66 R HN 0.489 nan 8.270 nan 0.000 0.440 67 K N -0.240 120.124 120.400 -0.061 0.000 2.044 67 K HA -0.223 3.989 4.320 -0.179 0.000 0.210 67 K C 1.901 178.440 176.600 -0.102 0.000 1.049 67 K CA 1.886 58.133 56.287 -0.067 0.000 0.927 67 K CB -0.349 32.131 32.500 -0.034 0.000 0.713 67 K HN 0.148 nan 8.250 nan 0.000 0.443 68 F N 2.281 122.030 119.950 -0.334 0.000 2.102 68 F HA -0.209 4.290 4.527 -0.046 0.000 0.298 68 F C 1.740 177.407 175.800 -0.222 0.000 1.105 68 F CA 1.689 59.427 58.000 -0.437 0.000 1.239 68 F CB -0.469 37.892 39.000 -1.064 0.000 0.991 68 F HN 0.137 nan 8.300 nan 0.000 0.474 69 N N 0.522 119.085 118.700 -0.228 0.000 2.149 69 N HA -0.244 4.388 4.740 -0.179 0.000 0.188 69 N C 1.884 177.237 175.510 -0.263 0.000 1.019 69 N CA 1.595 54.497 53.050 -0.247 0.000 0.857 69 N CB -0.698 37.767 38.487 -0.036 0.000 0.997 69 N HN 0.600 nan 8.380 nan 0.000 0.426 70 Q N 0.429 120.109 119.800 -0.200 0.000 2.083 70 Q HA 0.036 4.269 4.340 -0.179 0.000 0.198 70 Q C 2.047 177.940 176.000 -0.179 0.000 0.969 70 Q CA 0.681 56.392 55.803 -0.154 0.000 0.838 70 Q CB -0.008 28.664 28.738 -0.110 0.000 0.900 70 Q HN 0.292 nan 8.270 nan 0.000 0.436 71 L N 0.436 121.531 121.223 -0.213 0.000 2.046 71 L HA -0.144 4.089 4.340 -0.179 0.000 0.208 71 L C 2.632 179.354 176.870 -0.245 0.000 1.077 71 L CA 1.006 55.733 54.840 -0.188 0.000 0.747 71 L CB -0.639 41.332 42.059 -0.147 0.000 0.896 71 L HN 0.338 nan 8.230 nan 0.000 0.432 72 A N 0.181 122.734 122.820 -0.444 0.000 1.908 72 A HA -0.220 3.993 4.320 -0.179 0.000 0.218 72 A C 2.332 179.772 177.584 -0.241 0.000 1.181 72 A CA 2.326 54.105 52.037 -0.429 0.000 0.627 72 A CB -0.956 17.584 19.000 -0.766 0.000 0.818 72 A HN 0.523 nan 8.150 nan 0.000 0.445 73 T N -2.614 111.813 114.554 -0.211 0.000 3.113 73 T HA 0.098 4.340 4.350 -0.179 0.000 0.256 73 T C 1.206 175.851 174.700 -0.092 0.000 1.131 73 T CA 1.016 63.040 62.100 -0.126 0.000 1.074 73 T CB -0.100 68.707 68.868 -0.103 0.000 0.944 73 T HN 0.601 nan 8.240 nan 0.000 0.516 74 E N 0.629 120.769 120.200 -0.101 0.000 2.427 74 E HA 0.169 4.412 4.350 -0.179 0.000 0.196 74 E C 0.057 176.623 176.600 -0.058 0.000 1.028 74 E CA 0.112 56.470 56.400 -0.071 0.000 0.864 74 E CB -0.099 29.559 29.700 -0.070 0.000 0.813 74 E HN 0.638 nan 8.360 nan 0.000 0.514 75 I N 2.017 122.547 120.570 -0.067 0.000 2.416 75 I HA 0.007 4.070 4.170 -0.179 0.000 0.288 75 I C 0.365 176.462 176.117 -0.034 0.000 1.051 75 I CA -0.674 60.597 61.300 -0.047 0.000 1.375 75 I CB 0.545 38.514 38.000 -0.052 0.000 1.407 75 I HN -0.105 nan 8.210 nan 0.000 0.516 76 D N 5.451 125.839 120.400 -0.020 0.000 2.506 76 D HA -0.133 4.399 4.640 -0.179 0.000 0.234 76 D C 0.733 177.031 176.300 -0.003 0.000 1.143 76 D CA 0.885 54.879 54.000 -0.010 0.000 0.871 76 D CB 0.309 41.106 40.800 -0.004 0.000 1.190 76 D HN 0.610 nan 8.370 nan 0.000 0.459 77 N N 1.218 119.921 118.700 0.005 0.000 2.758 77 N HA -0.186 4.446 4.740 -0.179 0.000 0.248 77 N C -1.515 174.006 175.510 0.017 0.000 1.076 77 N CA 1.255 54.316 53.050 0.018 0.000 0.696 77 N CB -1.047 37.453 38.487 0.022 0.000 0.979 77 N HN 0.346 nan 8.380 nan 0.000 0.550 78 T N -0.483 114.071 114.554 0.001 0.000 2.848 78 T HA 0.666 4.909 4.350 -0.179 0.000 0.285 78 T C -0.064 174.617 174.700 -0.031 0.000 0.995 78 T CA -0.223 61.867 62.100 -0.017 0.000 0.970 78 T CB 1.988 70.830 68.868 -0.042 0.000 0.976 78 T HN 0.396 nan 8.240 nan 0.000 0.441 79 V N 0.337 120.219 119.914 -0.055 0.000 2.769 79 V HA 0.941 4.954 4.120 -0.179 0.000 0.312 79 V C -0.756 175.264 176.094 -0.124 0.000 1.061 79 V CA -0.924 61.314 62.300 -0.104 0.000 0.931 79 V CB 1.877 33.586 31.823 -0.190 0.000 1.010 79 V HN 0.626 nan 8.190 nan 0.000 0.433 80 V N 4.817 124.669 119.914 -0.103 0.000 2.409 80 V HA 0.485 4.498 4.120 -0.179 0.000 0.291 80 V C -0.266 175.801 176.094 -0.046 0.000 1.020 80 V CA -0.407 61.867 62.300 -0.044 0.000 0.848 80 V CB 1.450 33.267 31.823 -0.011 0.000 0.990 80 V HN 0.808 nan 8.190 nan 0.000 0.430 81 L N 4.321 125.515 121.223 -0.049 0.000 2.276 81 L HA 0.463 4.695 4.340 -0.179 0.000 0.286 81 L C -0.489 176.393 176.870 0.021 0.000 1.024 81 L CA -0.250 54.552 54.840 -0.063 0.000 0.826 81 L CB 1.273 43.249 42.059 -0.138 0.000 1.211 81 L HN 0.562 nan 8.230 nan 0.000 0.422 82 C N 5.399 124.733 119.300 0.057 0.000 2.256 82 C HA 0.527 4.880 4.460 -0.179 0.000 0.333 82 C C 0.496 175.467 174.990 -0.031 0.000 1.183 82 C CA -0.463 58.621 59.018 0.110 0.000 1.692 82 C CB -0.825 26.976 27.740 0.103 0.000 2.274 82 C HN 0.566 nan 8.230 nan 0.000 0.509 83 I N 4.107 124.693 120.570 0.026 0.000 2.433 83 I HA 0.617 4.679 4.170 -0.179 0.000 0.292 83 I C 0.233 176.347 176.117 -0.004 0.000 1.001 83 I CA 0.413 61.660 61.300 -0.087 0.000 1.119 83 I CB 1.687 39.554 38.000 -0.221 0.000 1.289 83 I HN 0.746 nan 8.210 nan 0.000 0.438 84 S N 3.668 119.333 115.700 -0.059 0.000 2.643 84 S HA 0.633 4.996 4.470 -0.179 0.000 0.270 84 S C 0.130 174.718 174.600 -0.021 0.000 1.166 84 S CA -0.189 58.001 58.200 -0.016 0.000 0.815 84 S CB 1.496 64.667 63.200 -0.048 0.000 1.139 84 S HN 0.648 nan 8.310 nan 0.000 0.472 85 A N 0.329 123.151 122.820 0.004 0.000 2.167 85 A HA 0.208 4.420 4.320 -0.179 0.000 0.214 85 A C 0.482 178.074 177.584 0.013 0.000 1.151 85 A CA 0.304 52.358 52.037 0.028 0.000 0.735 85 A CB -0.913 18.106 19.000 0.032 0.000 0.802 85 A HN 0.810 nan 8.150 nan 0.000 0.467 86 D N 0.498 120.879 120.400 -0.031 0.000 2.506 86 D HA 0.130 4.663 4.640 -0.179 0.000 0.234 86 D C 0.143 176.387 176.300 -0.092 0.000 1.143 86 D CA 0.377 54.341 54.000 -0.059 0.000 0.871 86 D CB 0.725 41.474 40.800 -0.086 0.000 1.190 86 D HN 0.234 nan 8.370 nan 0.000 0.459 87 L N 2.784 123.914 121.223 -0.155 0.000 2.473 87 L HA 0.013 4.246 4.340 -0.179 0.000 0.268 87 L C -1.151 175.504 176.870 -0.359 0.000 1.215 87 L CA -1.369 53.250 54.840 -0.368 0.000 0.823 87 L CB -0.003 41.808 42.059 -0.414 0.000 1.099 87 L HN 0.145 nan 8.230 nan 0.000 0.483 88 P HA -0.183 nan 4.420 nan 0.000 0.217 88 P C 1.357 178.447 177.300 -0.350 0.000 1.148 88 P CA 1.560 64.406 63.100 -0.423 0.000 0.828 88 P CB 0.087 31.497 31.700 -0.484 0.000 0.783 89 F N -0.463 119.419 119.950 -0.112 0.000 2.154 89 F HA -0.204 4.217 4.527 -0.178 0.000 0.301 89 F C 2.327 178.091 175.800 -0.060 0.000 1.087 89 F CA 0.902 58.854 58.000 -0.080 0.000 1.274 89 F CB -1.026 37.916 39.000 -0.097 0.000 1.009 89 F HN -0.065 nan 8.300 nan 0.000 0.485 90 A N -0.591 122.265 122.820 0.060 0.000 2.030 90 A HA -0.056 4.156 4.320 -0.179 0.000 0.215 90 A C 2.005 179.589 177.584 -0.000 0.000 1.164 90 A CA 0.370 52.424 52.037 0.029 0.000 0.697 90 A CB -0.421 18.578 19.000 -0.002 0.000 0.827 90 A HN 0.381 nan 8.150 nan 0.000 0.457 91 Q N 0.453 120.230 119.800 -0.038 0.000 2.436 91 Q HA -0.097 4.136 4.340 -0.179 0.000 0.209 91 Q C 2.078 178.099 176.000 0.034 0.000 0.965 91 Q CA 1.138 56.910 55.803 -0.052 0.000 0.910 91 Q CB -0.191 28.479 28.738 -0.113 0.000 0.980 91 Q HN 0.835 nan 8.270 nan 0.000 0.491 92 S N 0.457 116.182 115.700 0.042 0.000 2.440 92 S HA -0.134 4.229 4.470 -0.179 0.000 0.238 92 S C 1.638 176.280 174.600 0.071 0.000 1.010 92 S CA 0.693 58.930 58.200 0.062 0.000 0.972 92 S CB -0.066 63.168 63.200 0.056 0.000 0.774 92 S HN 0.317 nan 8.310 nan 0.000 0.501 93 R N -0.473 120.071 120.500 0.073 0.000 2.310 93 R HA 0.335 4.568 4.340 -0.179 0.000 0.202 93 R C 0.123 176.491 176.300 0.114 0.000 0.933 93 R CA -0.290 55.851 56.100 0.068 0.000 1.054 93 R CB -0.104 30.225 30.300 0.049 0.000 0.985 93 R HN 0.525 nan 8.270 nan 0.000 0.489 94 F N -0.420 119.494 119.950 -0.060 0.000 2.572 94 F HA -0.119 4.296 4.527 -0.185 0.000 0.370 94 F C 1.081 176.842 175.800 -0.065 0.000 1.103 94 F CA -0.515 57.431 58.000 -0.090 0.000 1.286 94 F CB 0.817 39.748 39.000 -0.115 0.000 1.105 94 F HN -0.008 nan 8.300 nan 0.000 0.583 95 c N 4.037 122.395 118.600 -0.403 0.000 2.696 95 c HA 0.139 4.601 4.570 -0.179 0.000 0.264 95 c C 2.245 175.932 174.090 -0.672 0.000 1.288 95 c CA 0.577 56.658 56.329 -0.413 0.000 1.717 95 c CB -0.926 41.428 42.510 -0.260 0.000 1.893 95 c HN 1.050 nan 8.230 nan 0.000 0.577 96 G N -0.349 107.557 108.800 -1.490 0.000 3.088 96 G HA2 0.383 4.235 3.960 -0.179 0.000 0.217 96 G HA3 0.383 4.235 3.960 -0.179 0.000 0.217 96 G C 1.228 175.837 174.900 -0.486 0.000 1.159 96 G CA 0.937 45.432 45.100 -1.008 0.000 0.760 96 G HN 0.527 nan 8.290 nan 0.000 0.550 97 A N -0.555 122.082 122.820 -0.306 0.000 2.074 97 A HA 0.341 4.553 4.320 -0.179 0.000 0.200 97 A C 1.032 178.601 177.584 -0.026 0.000 1.335 97 A CA -0.024 52.005 52.037 -0.012 0.000 0.922 97 A CB 0.078 19.192 19.000 0.191 0.000 0.972 97 A HN 0.175 nan 8.150 nan 0.000 0.475 98 E N 0.768 120.937 120.200 -0.051 0.000 2.480 98 E HA 0.263 4.505 4.350 -0.179 0.000 0.258 98 E C 1.123 177.699 176.600 -0.039 0.000 0.984 98 E CA 1.114 57.496 56.400 -0.030 0.000 0.930 98 E CB 0.208 29.888 29.700 -0.034 0.000 0.936 98 E HN 0.950 nan 8.360 nan 0.000 0.466 99 G N 3.880 112.668 108.800 -0.021 0.000 2.184 99 G HA2 -0.262 3.590 3.960 -0.179 0.000 0.264 99 G HA3 -0.262 3.590 3.960 -0.179 0.000 0.264 99 G C 0.191 175.075 174.900 -0.027 0.000 0.975 99 G CA 0.437 45.523 45.100 -0.024 0.000 0.642 99 G HN 0.442 nan 8.290 nan 0.000 0.536 100 L N 0.786 121.993 121.223 -0.027 0.000 2.294 100 L HA 0.411 4.644 4.340 -0.179 0.000 0.283 100 L C 0.204 177.066 176.870 -0.013 0.000 1.015 100 L CA -1.037 53.785 54.840 -0.030 0.000 0.831 100 L CB 1.331 43.362 42.059 -0.046 0.000 1.217 100 L HN 0.045 nan 8.230 nan 0.000 0.420 101 N N 2.626 121.319 118.700 -0.012 0.000 2.479 101 N HA 0.075 4.708 4.740 -0.179 0.000 0.257 101 N C 0.524 176.032 175.510 -0.002 0.000 1.232 101 N CA 0.325 53.375 53.050 0.000 0.000 0.920 101 N CB 0.216 38.703 38.487 0.001 0.000 1.105 101 N HN 0.522 nan 8.380 nan 0.000 0.444 102 N N -1.096 117.615 118.700 0.017 0.000 2.800 102 N HA -0.167 4.466 4.740 -0.179 0.000 0.250 102 N C -1.473 174.034 175.510 -0.005 0.000 1.078 102 N CA 0.554 53.614 53.050 0.016 0.000 0.804 102 N CB -1.153 37.336 38.487 0.004 0.000 1.135 102 N HN 0.162 nan 8.380 nan 0.000 0.565 103 V N 1.497 121.416 119.914 0.010 0.000 2.407 103 V HA 0.582 4.595 4.120 -0.179 0.000 0.291 103 V C 0.459 176.587 176.094 0.057 0.000 1.018 103 V CA -0.496 61.819 62.300 0.026 0.000 0.842 103 V CB 2.096 33.938 31.823 0.031 0.000 0.996 103 V HN 0.060 nan 8.190 nan 0.000 0.426 104 I N 3.911 124.514 120.570 0.056 0.000 2.545 104 I HA 0.507 4.570 4.170 -0.179 0.000 0.292 104 I C 0.255 176.403 176.117 0.052 0.000 1.040 104 I CA -0.454 60.883 61.300 0.062 0.000 1.068 104 I CB 2.781 40.821 38.000 0.066 0.000 1.251 104 I HN 0.688 nan 8.210 nan 0.000 0.424 105 T N 4.824 119.404 114.554 0.043 0.000 2.875 105 T HA 0.789 5.032 4.350 -0.179 0.000 0.284 105 T C -0.577 174.101 174.700 -0.038 0.000 0.995 105 T CA -0.678 61.408 62.100 -0.024 0.000 1.060 105 T CB 1.363 70.200 68.868 -0.052 0.000 0.967 105 T HN 0.369 nan 8.240 nan 0.000 0.476 106 L N 1.803 122.978 121.223 -0.080 0.000 2.431 106 L HA 0.615 4.848 4.340 -0.179 0.000 0.266 106 L C -0.105 176.699 176.870 -0.110 0.000 0.978 106 L CA -1.002 53.789 54.840 -0.081 0.000 0.822 106 L CB 2.507 44.506 42.059 -0.101 0.000 1.310 106 L HN 0.782 nan 8.230 nan 0.000 0.409 107 S N -0.472 115.192 115.700 -0.059 0.000 2.509 107 S HA 0.386 4.748 4.470 -0.179 0.000 0.297 107 S C 0.725 175.315 174.600 -0.017 0.000 1.118 107 S CA -0.191 58.007 58.200 -0.003 0.000 1.074 107 S CB 1.456 64.728 63.200 0.119 0.000 1.038 107 S HN 0.748 nan 8.310 nan 0.000 0.498 108 T N 1.924 116.473 114.554 -0.009 0.000 3.144 108 T HA 0.085 4.328 4.350 -0.179 0.000 0.249 108 T C 1.332 176.037 174.700 0.008 0.000 1.089 108 T CA 0.117 62.202 62.100 -0.025 0.000 0.989 108 T CB -0.826 68.054 68.868 0.021 0.000 0.992 108 T HN 0.703 nan 8.240 nan 0.000 0.540 109 F N 2.572 122.493 119.950 -0.048 0.000 2.365 109 F HA 0.169 4.588 4.527 -0.181 0.000 0.300 109 F C 1.739 177.533 175.800 -0.011 0.000 1.090 109 F CA 0.205 58.188 58.000 -0.029 0.000 1.408 109 F CB -0.334 38.641 39.000 -0.042 0.000 1.060 109 F HN 0.227 nan 8.300 nan 0.000 0.534 110 R N 0.044 120.079 120.500 -0.775 0.000 2.629 110 R HA 0.370 4.603 4.340 -0.179 0.000 0.386 110 R C -0.991 175.146 176.300 -0.273 0.000 1.071 110 R CA -0.257 55.520 56.100 -0.538 0.000 1.104 110 R CB -0.909 28.939 30.300 -0.755 0.000 1.370 110 R HN 0.209 nan 8.270 nan 0.000 0.574 111 N N 0.300 118.897 118.700 -0.171 0.000 2.646 111 N HA 0.204 4.836 4.740 -0.179 0.000 0.296 111 N C 0.195 175.727 175.510 0.036 0.000 1.886 111 N CA -0.079 52.942 53.050 -0.049 0.000 0.855 111 N CB 1.689 40.150 38.487 -0.043 0.000 1.336 111 N HN 0.290 nan 8.380 nan 0.000 0.496 112 A N 0.930 123.765 122.820 0.025 0.000 2.070 112 A HA -0.199 4.014 4.320 -0.179 0.000 0.220 112 A C 2.132 179.761 177.584 0.075 0.000 1.159 112 A CA 1.231 53.301 52.037 0.055 0.000 0.656 112 A CB -0.217 18.802 19.000 0.032 0.000 0.800 112 A HN 0.547 nan 8.150 nan 0.000 0.453 113 E N -0.261 119.984 120.200 0.076 0.000 2.209 113 E HA -0.259 3.983 4.350 -0.179 0.000 0.196 113 E C 1.694 178.365 176.600 0.119 0.000 0.993 113 E CA 1.488 57.937 56.400 0.081 0.000 0.819 113 E CB -0.818 28.930 29.700 0.080 0.000 0.745 113 E HN 0.637 nan 8.360 nan 0.000 0.477 114 F N 1.908 121.878 119.950 0.033 0.000 2.102 114 F HA -0.098 4.319 4.527 -0.183 0.000 0.298 114 F C 2.192 178.021 175.800 0.049 0.000 1.105 114 F CA 1.394 59.416 58.000 0.036 0.000 1.239 114 F CB -0.265 38.671 39.000 -0.106 0.000 0.991 114 F HN -0.071 nan 8.300 nan 0.000 0.474 115 L N -0.009 121.184 121.223 -0.049 0.000 2.141 115 L HA -0.193 4.040 4.340 -0.179 0.000 0.209 115 L C 2.623 179.409 176.870 -0.141 0.000 1.094 115 L CA 0.843 55.598 54.840 -0.142 0.000 0.763 115 L CB -0.789 41.280 42.059 0.018 0.000 0.908 115 L HN 0.235 nan 8.230 nan 0.000 0.437 116 Q N 0.008 119.763 119.800 -0.074 0.000 2.016 116 Q HA -0.155 4.078 4.340 -0.179 0.000 0.200 116 Q C 2.472 178.419 176.000 -0.089 0.000 0.978 116 Q CA 1.787 57.552 55.803 -0.063 0.000 0.833 116 Q CB -0.398 28.324 28.738 -0.027 0.000 0.895 116 Q HN 0.517 nan 8.270 nan 0.000 0.427 117 A N -0.116 122.658 122.820 -0.076 0.000 1.933 117 A HA -0.155 4.057 4.320 -0.179 0.000 0.218 117 A C 1.497 178.948 177.584 -0.222 0.000 1.175 117 A CA 1.109 53.093 52.037 -0.088 0.000 0.628 117 A CB -0.668 18.349 19.000 0.028 0.000 0.814 117 A HN 0.379 nan 8.150 nan 0.000 0.444 118 Y N -0.655 119.407 120.300 -0.397 0.000 2.461 118 Y HA 0.334 4.776 4.550 -0.181 0.000 0.277 118 Y C 1.662 177.395 175.900 -0.279 0.000 1.182 118 Y CA 0.319 58.178 58.100 -0.402 0.000 1.276 118 Y CB 0.113 38.124 38.460 -0.748 0.000 1.087 118 Y HN 0.446 nan 8.280 nan 0.000 0.519 119 G N 0.779 109.495 108.800 -0.140 0.000 2.221 119 G HA2 -0.282 3.571 3.960 -0.179 0.000 0.265 119 G HA3 -0.282 3.571 3.960 -0.179 0.000 0.265 119 G C 0.489 175.331 174.900 -0.095 0.000 1.041 119 G CA 0.673 45.706 45.100 -0.112 0.000 0.807 119 G HN 0.605 nan 8.290 nan 0.000 0.502 120 V N -4.139 115.714 119.914 -0.103 0.000 3.346 120 V HA 0.794 4.807 4.120 -0.179 0.000 0.309 120 V C 1.082 177.138 176.094 -0.063 0.000 1.457 120 V CA 0.631 62.881 62.300 -0.082 0.000 1.069 120 V CB 0.319 32.095 31.823 -0.079 0.000 0.944 120 V HN 1.624 nan 8.190 nan 0.000 0.449 121 A N 1.584 124.367 122.820 -0.061 0.000 2.350 121 A HA 0.668 4.880 4.320 -0.179 0.000 0.293 121 A C 0.127 177.685 177.584 -0.042 0.000 1.231 121 A CA -0.322 51.690 52.037 -0.040 0.000 0.883 121 A CB -0.389 18.591 19.000 -0.034 0.000 1.133 121 A HN 0.530 nan 8.150 nan 0.000 0.533 122 I N 2.520 123.064 120.570 -0.042 0.000 2.668 122 I HA 0.047 4.110 4.170 -0.179 0.000 0.285 122 I C 1.355 177.451 176.117 -0.035 0.000 1.168 122 I CA 0.322 61.593 61.300 -0.047 0.000 1.424 122 I CB 1.140 39.103 38.000 -0.062 0.000 1.377 122 I HN 0.755 nan 8.210 nan 0.000 0.560 123 A N 4.922 127.722 122.820 -0.033 0.000 2.197 123 A HA 0.119 4.332 4.320 -0.179 0.000 0.210 123 A C 0.238 177.812 177.584 -0.017 0.000 1.180 123 A CA 0.335 52.358 52.037 -0.024 0.000 0.846 123 A CB -0.103 18.882 19.000 -0.026 0.000 0.884 123 A HN 0.806 nan 8.150 nan 0.000 0.487 124 D N -3.330 117.061 120.400 -0.016 0.000 2.610 124 D HA 0.517 5.050 4.640 -0.179 0.000 0.271 124 D C 0.330 176.631 176.300 0.003 0.000 1.174 124 D CA 0.073 54.069 54.000 -0.005 0.000 0.949 124 D CB 0.479 41.277 40.800 -0.004 0.000 1.430 124 D HN 1.115 nan 8.370 nan 0.000 0.467 125 G N -0.143 108.667 108.800 0.017 0.000 2.782 125 G HA2 -0.119 3.734 3.960 -0.179 0.000 0.228 125 G HA3 -0.119 3.734 3.960 -0.179 0.000 0.228 125 G C -1.716 173.203 174.900 0.032 0.000 1.372 125 G CA -0.230 44.892 45.100 0.037 0.000 0.862 125 G HN 0.634 nan 8.290 nan 0.000 0.547 126 P HA 0.014 nan 4.420 nan 0.000 0.223 126 P C 1.796 179.097 177.300 0.001 0.000 1.151 126 P CA 1.113 64.240 63.100 0.045 0.000 0.787 126 P CB 0.014 31.769 31.700 0.092 0.000 0.788 127 L N -0.756 120.442 121.223 -0.041 0.000 2.599 127 L HA 0.125 4.358 4.340 -0.179 0.000 0.230 127 L C 1.386 178.217 176.870 -0.065 0.000 1.141 127 L CA -0.208 54.569 54.840 -0.105 0.000 0.877 127 L CB -0.729 41.184 42.059 -0.243 0.000 1.009 127 L HN -0.063 nan 8.230 nan 0.000 0.447 128 K N 1.233 121.614 120.400 -0.032 0.000 2.530 128 K HA 0.057 4.269 4.320 -0.179 0.000 0.280 128 K C 1.224 177.814 176.600 -0.017 0.000 1.004 128 K CA 1.075 57.349 56.287 -0.021 0.000 1.071 128 K CB 0.237 32.732 32.500 -0.008 0.000 0.876 128 K HN 0.253 nan 8.250 nan 0.000 0.487 129 G N 3.018 111.810 108.800 -0.014 0.000 2.241 129 G HA2 -0.249 3.604 3.960 -0.179 0.000 0.244 129 G HA3 -0.249 3.604 3.960 -0.179 0.000 0.244 129 G C 0.082 174.981 174.900 -0.002 0.000 0.998 129 G CA 0.157 45.256 45.100 -0.001 0.000 0.621 129 G HN 0.494 nan 8.290 nan 0.000 0.519 130 L N 1.093 122.304 121.223 -0.021 0.000 2.439 130 L HA 0.718 4.951 4.340 -0.179 0.000 0.259 130 L C 1.211 178.068 176.870 -0.021 0.000 1.129 130 L CA -0.475 54.351 54.840 -0.023 0.000 0.803 130 L CB 1.213 43.239 42.059 -0.055 0.000 1.161 130 L HN 0.320 nan 8.230 nan 0.000 0.462 131 A N 1.255 124.072 122.820 -0.004 0.000 2.425 131 A HA 0.566 4.779 4.320 -0.179 0.000 0.249 131 A C 0.325 177.887 177.584 -0.036 0.000 1.084 131 A CA -0.157 51.876 52.037 -0.006 0.000 0.781 131 A CB 0.434 19.453 19.000 0.032 0.000 1.019 131 A HN 0.800 nan 8.150 nan 0.000 0.490 132 A N 1.579 124.368 122.820 -0.052 0.000 2.366 132 A HA 0.493 4.706 4.320 -0.179 0.000 0.250 132 A C 0.755 178.292 177.584 -0.078 0.000 1.099 132 A CA -0.205 51.792 52.037 -0.068 0.000 0.794 132 A CB -0.010 18.948 19.000 -0.070 0.000 1.056 132 A HN 0.907 nan 8.150 nan 0.000 0.499 133 R N -0.174 120.270 120.500 -0.093 0.000 2.347 133 R HA 0.535 4.767 4.340 -0.179 0.000 0.304 133 R C -0.355 175.847 176.300 -0.162 0.000 1.072 133 R CA 1.175 57.182 56.100 -0.156 0.000 0.980 133 R CB -0.103 30.119 30.300 -0.130 0.000 0.986 133 R HN 1.151 nan 8.270 nan 0.000 0.448 134 A N 2.884 125.582 122.820 -0.203 0.000 2.612 134 A HA 0.624 4.837 4.320 -0.179 0.000 0.293 134 A C -1.719 175.786 177.584 -0.130 0.000 1.075 134 A CA -0.708 51.245 52.037 -0.140 0.000 0.680 134 A CB 1.742 20.690 19.000 -0.087 0.000 1.279 134 A HN 0.432 nan 8.150 nan 0.000 0.411 135 V N 0.833 120.718 119.914 -0.049 0.000 2.588 135 V HA 0.655 4.667 4.120 -0.179 0.000 0.304 135 V C -0.822 175.351 176.094 0.133 0.000 1.042 135 V CA -0.516 61.819 62.300 0.059 0.000 0.877 135 V CB 1.750 33.636 31.823 0.105 0.000 0.996 135 V HN 0.812 nan 8.190 nan 0.000 0.425 136 V N 5.187 125.204 119.914 0.171 0.000 2.525 136 V HA 0.472 4.484 4.120 -0.179 0.000 0.299 136 V C -0.470 175.770 176.094 0.244 0.000 1.034 136 V CA -0.607 61.809 62.300 0.194 0.000 0.863 136 V CB 2.075 34.018 31.823 0.201 0.000 0.999 136 V HN 0.587 nan 8.190 nan 0.000 0.423 137 V N 6.586 126.670 119.914 0.284 0.000 2.370 137 V HA 0.528 4.540 4.120 -0.179 0.000 0.283 137 V C -0.143 176.071 176.094 0.201 0.000 1.023 137 V CA -0.317 62.130 62.300 0.245 0.000 0.857 137 V CB 1.617 33.598 31.823 0.263 0.000 0.985 137 V HN 0.682 nan 8.190 nan 0.000 0.443 138 I N 4.941 125.616 120.570 0.175 0.000 2.404 138 I HA 0.430 4.492 4.170 -0.179 0.000 0.293 138 I C -0.081 176.111 176.117 0.124 0.000 0.992 138 I CA -0.580 60.819 61.300 0.164 0.000 1.149 138 I CB 1.975 40.097 38.000 0.203 0.000 1.315 138 I HN 0.732 nan 8.210 nan 0.000 0.446 139 D N 3.676 124.139 120.400 0.106 0.000 2.511 139 D HA 0.135 4.668 4.640 -0.179 0.000 0.276 139 D C 0.597 176.943 176.300 0.078 0.000 1.220 139 D CA -0.381 53.669 54.000 0.084 0.000 1.077 139 D CB 0.510 41.354 40.800 0.073 0.000 1.126 139 D HN 0.439 nan 8.370 nan 0.000 0.583 140 E N -1.114 119.124 120.200 0.063 0.000 2.338 140 E HA -0.051 4.191 4.350 -0.179 0.000 0.197 140 E C 0.793 177.424 176.600 0.052 0.000 1.007 140 E CA 0.692 57.127 56.400 0.058 0.000 0.849 140 E CB -0.231 29.496 29.700 0.046 0.000 0.774 140 E HN 0.302 nan 8.360 nan 0.000 0.506 141 N N 0.914 119.644 118.700 0.050 0.000 2.322 141 N HA -0.040 4.593 4.740 -0.179 0.000 0.194 141 N C -0.530 175.010 175.510 0.051 0.000 1.126 141 N CA 0.357 53.433 53.050 0.043 0.000 0.845 141 N CB 0.458 38.968 38.487 0.038 0.000 0.976 141 N HN -0.016 nan 8.380 nan 0.000 0.475 142 D N 0.531 120.971 120.400 0.067 0.000 2.837 142 D HA -0.152 4.381 4.640 -0.179 0.000 0.230 142 D C -0.681 175.667 176.300 0.081 0.000 1.152 142 D CA 0.800 54.850 54.000 0.084 0.000 0.736 142 D CB -1.432 39.413 40.800 0.075 0.000 1.084 142 D HN 0.266 nan 8.370 nan 0.000 0.429 143 N N -0.480 118.264 118.700 0.073 0.000 2.473 143 N HA 0.333 4.965 4.740 -0.179 0.000 0.291 143 N C 0.075 175.637 175.510 0.086 0.000 1.083 143 N CA -0.408 52.681 53.050 0.065 0.000 0.951 143 N CB 1.455 39.972 38.487 0.051 0.000 1.164 143 N HN -0.148 nan 8.380 nan 0.000 0.480 144 V N 3.167 123.126 119.914 0.075 0.000 2.508 144 V HA 0.123 4.136 4.120 -0.179 0.000 0.281 144 V C 1.644 177.788 176.094 0.083 0.000 1.041 144 V CA -0.117 62.237 62.300 0.090 0.000 1.016 144 V CB 0.254 32.113 31.823 0.060 0.000 0.984 144 V HN 0.644 nan 8.190 nan 0.000 0.478 145 I N 1.525 122.168 120.570 0.121 0.000 4.181 145 I HA 0.520 4.582 4.170 -0.179 0.000 0.331 145 I C 0.089 176.330 176.117 0.207 0.000 1.312 145 I CA 0.332 61.712 61.300 0.133 0.000 1.146 145 I CB 0.542 38.615 38.000 0.123 0.000 1.074 145 I HN 0.463 nan 8.210 nan 0.000 0.402 146 F N 2.072 122.053 119.950 0.051 0.000 2.635 146 F HA 0.658 5.104 4.527 -0.135 0.000 0.314 146 F C -1.107 174.718 175.800 0.042 0.000 1.119 146 F CA -0.369 57.657 58.000 0.044 0.000 1.000 146 F CB 1.824 40.858 39.000 0.056 0.000 1.278 146 F HN 0.091 nan 8.300 nan 0.000 0.446 147 S N 5.058 120.271 115.700 -0.812 0.000 2.550 147 S HA 0.637 4.999 4.470 -0.179 0.000 0.270 147 S C -1.822 172.312 174.600 -0.777 0.000 1.145 147 S CA -0.727 57.135 58.200 -0.564 0.000 0.852 147 S CB 2.126 65.194 63.200 -0.220 0.000 1.119 147 S HN 0.981 nan 8.310 nan 0.000 0.465 148 Q N 1.364 120.917 119.800 -0.413 0.000 2.284 148 Q HA 0.561 4.794 4.340 -0.179 0.000 0.269 148 Q C -2.278 173.633 176.000 -0.148 0.000 1.026 148 Q CA -0.850 54.790 55.803 -0.272 0.000 0.831 148 Q CB 1.850 30.481 28.738 -0.178 0.000 1.322 148 Q HN 0.810 nan 8.270 nan 0.000 0.419 149 L N 4.933 126.079 121.223 -0.128 0.000 2.264 149 L HA 0.422 4.655 4.340 -0.179 0.000 0.287 149 L C -1.231 175.589 176.870 -0.082 0.000 1.039 149 L CA -0.340 54.441 54.840 -0.098 0.000 0.829 149 L CB 1.363 43.368 42.059 -0.089 0.000 1.211 149 L HN 0.492 nan 8.230 nan 0.000 0.427 150 V N 5.288 125.152 119.914 -0.084 0.000 2.529 150 V HA -0.007 4.006 4.120 -0.179 0.000 0.292 150 V C 1.226 177.307 176.094 -0.022 0.000 1.028 150 V CA 0.161 62.420 62.300 -0.069 0.000 1.074 150 V CB 0.962 32.726 31.823 -0.098 0.000 0.958 150 V HN 0.849 nan 8.190 nan 0.000 0.481 151 D N 3.052 123.457 120.400 0.007 0.000 2.123 151 D HA -0.129 4.403 4.640 -0.179 0.000 0.196 151 D C 0.918 177.306 176.300 0.147 0.000 0.992 151 D CA 1.315 55.364 54.000 0.082 0.000 0.833 151 D CB 0.323 41.175 40.800 0.086 0.000 0.954 151 D HN 0.698 nan 8.370 nan 0.000 0.455 152 E N -0.595 119.660 120.200 0.092 0.000 2.185 152 E HA 0.241 4.484 4.350 -0.179 0.000 0.261 152 E C 0.438 177.096 176.600 0.096 0.000 0.879 152 E CA -0.301 56.172 56.400 0.122 0.000 0.756 152 E CB 0.696 30.444 29.700 0.080 0.000 1.152 152 E HN 0.123 nan 8.360 nan 0.000 0.416 153 I N 2.661 123.313 120.570 0.137 0.000 2.700 153 I HA -0.194 3.868 4.170 -0.179 0.000 0.261 153 I C 1.570 177.754 176.117 0.112 0.000 1.219 153 I CA 1.676 63.031 61.300 0.091 0.000 1.463 153 I CB -0.181 37.857 38.000 0.064 0.000 1.092 153 I HN 0.633 nan 8.210 nan 0.000 0.452 154 T N -3.113 111.541 114.554 0.168 0.000 3.107 154 T HA 0.075 4.318 4.350 -0.179 0.000 0.249 154 T C 0.731 175.490 174.700 0.099 0.000 1.096 154 T CA 0.064 62.259 62.100 0.158 0.000 1.012 154 T CB -0.589 68.394 68.868 0.190 0.000 0.977 154 T HN 0.316 nan 8.240 nan 0.000 0.527 155 T N -1.028 113.561 114.554 0.058 0.000 2.942 155 T HA 0.551 4.793 4.350 -0.179 0.000 0.289 155 T C -0.588 174.093 174.700 -0.031 0.000 1.044 155 T CA -1.029 61.084 62.100 0.022 0.000 1.023 155 T CB 1.899 70.772 68.868 0.007 0.000 1.123 155 T HN 0.243 nan 8.240 nan 0.000 0.512 156 E N 2.139 122.300 120.200 -0.064 0.000 2.373 156 E HA 0.305 4.548 4.350 -0.179 0.000 0.267 156 E C -2.072 174.322 176.600 -0.343 0.000 1.032 156 E CA -1.612 54.668 56.400 -0.201 0.000 0.889 156 E CB 0.318 29.926 29.700 -0.154 0.000 0.984 156 E HN 0.482 nan 8.360 nan 0.000 0.425 157 P HA -0.050 nan 4.420 nan 0.000 0.272 157 P C -0.377 176.578 177.300 -0.574 0.000 1.254 157 P CA -0.211 62.561 63.100 -0.548 0.000 0.795 157 P CB 0.429 31.760 31.700 -0.616 0.000 1.022 158 D N -0.375 119.860 120.400 -0.275 0.000 2.551 158 D HA 0.033 4.565 4.640 -0.179 0.000 0.223 158 D C 0.598 176.814 176.300 -0.139 0.000 1.144 158 D CA 0.052 53.977 54.000 -0.125 0.000 1.025 158 D CB -0.889 39.933 40.800 0.037 0.000 1.085 158 D HN 0.276 nan 8.370 nan 0.000 0.506 159 Y N 0.694 120.885 120.300 -0.181 0.000 2.293 159 Y HA -0.126 4.326 4.550 -0.163 0.000 0.291 159 Y C 2.372 178.217 175.900 -0.093 0.000 1.137 159 Y CA 0.609 58.533 58.100 -0.294 0.000 1.202 159 Y CB 0.233 38.534 38.460 -0.265 0.000 0.990 159 Y HN 0.350 nan 8.280 nan 0.000 0.537 160 E N 0.652 120.919 120.200 0.112 0.000 2.085 160 E HA -0.270 3.973 4.350 -0.179 0.000 0.194 160 E C 2.330 178.921 176.600 -0.016 0.000 0.994 160 E CA 1.097 57.536 56.400 0.065 0.000 0.801 160 E CB -0.149 29.583 29.700 0.053 0.000 0.743 160 E HN 0.450 nan 8.360 nan 0.000 0.453 161 A N 1.132 123.905 122.820 -0.078 0.000 1.902 161 A HA -0.089 4.123 4.320 -0.179 0.000 0.217 161 A C 2.377 179.671 177.584 -0.485 0.000 1.181 161 A CA 1.808 53.738 52.037 -0.179 0.000 0.623 161 A CB -0.697 18.276 19.000 -0.044 0.000 0.818 161 A HN 0.410 nan 8.150 nan 0.000 0.443 162 A N -0.249 122.153 122.820 -0.697 0.000 1.902 162 A HA -0.044 4.169 4.320 -0.179 0.000 0.217 162 A C 2.164 179.649 177.584 -0.166 0.000 1.181 162 A CA 1.512 53.129 52.037 -0.699 0.000 0.623 162 A CB -0.621 18.181 19.000 -0.330 0.000 0.818 162 A HN 0.466 nan 8.150 nan 0.000 0.443 163 L N -0.795 120.439 121.223 0.019 0.000 2.083 163 L HA -0.185 4.047 4.340 -0.179 0.000 0.209 163 L C 3.075 179.938 176.870 -0.013 0.000 1.083 163 L CA 0.976 55.846 54.840 0.050 0.000 0.752 163 L CB -0.493 41.620 42.059 0.091 0.000 0.899 163 L HN 0.442 nan 8.230 nan 0.000 0.433 164 A N -0.424 122.374 122.820 -0.036 0.000 1.902 164 A HA -0.146 4.067 4.320 -0.179 0.000 0.217 164 A C 2.311 179.883 177.584 -0.019 0.000 1.181 164 A CA 1.693 53.716 52.037 -0.023 0.000 0.623 164 A CB -0.789 18.201 19.000 -0.017 0.000 0.818 164 A HN 0.193 nan 8.150 nan 0.000 0.443 165 V N -0.122 119.766 119.914 -0.043 0.000 2.490 165 V HA -0.208 3.805 4.120 -0.179 0.000 0.250 165 V C 2.432 178.535 176.094 0.015 0.000 1.061 165 V CA 1.745 64.046 62.300 0.002 0.000 1.064 165 V CB -0.611 31.226 31.823 0.022 0.000 0.670 165 V HN 0.554 nan 8.190 nan 0.000 0.461 166 L N -0.869 120.355 121.223 0.000 0.000 2.240 166 L HA -0.075 4.157 4.340 -0.179 0.000 0.211 166 L C 2.466 179.338 176.870 0.003 0.000 1.106 166 L CA 1.255 56.100 54.840 0.008 0.000 0.793 166 L CB -0.360 41.697 42.059 -0.004 0.000 0.927 166 L HN 0.264 nan 8.230 nan 0.000 0.446 167 K N 0.100 120.500 120.400 -0.001 0.000 2.076 167 K HA 0.073 4.286 4.320 -0.179 0.000 0.204 167 K C 1.103 177.708 176.600 0.007 0.000 1.051 167 K CA 0.690 56.977 56.287 0.000 0.000 0.949 167 K CB 0.011 32.510 32.500 -0.002 0.000 0.726 167 K HN 0.216 nan 8.250 nan 0.000 0.443 168 A N 0.000 122.827 122.820 0.012 0.000 2.254 168 A HA 0.000 4.213 4.320 -0.179 0.000 0.244 168 A CA 0.000 52.047 52.037 0.017 0.000 0.836 168 A CB 0.000 19.012 19.000 0.020 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486