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 1y4q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FAESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 H N 2.365 121.410 119.070 -0.042 0.000 2.432 2 H HA 0.474 5.028 4.556 -0.003 0.000 0.226 2 H C -1.312 173.988 175.328 -0.047 0.000 1.634 2 H CA -0.350 55.675 56.048 -0.039 0.000 1.253 2 H CB 0.527 30.271 29.762 -0.029 0.000 1.584 2 H HN 0.463 nan 8.280 nan 0.000 0.545 3 L N 3.523 124.590 121.223 -0.260 0.000 2.260 3 L HA 0.091 4.429 4.340 -0.003 0.000 0.289 3 L C 1.000 177.664 176.870 -0.343 0.000 1.057 3 L CA -0.220 54.461 54.840 -0.266 0.000 0.811 3 L CB 1.430 43.378 42.059 -0.184 0.000 1.184 3 L HN 0.489 nan 8.230 nan 0.000 0.429 4 T N 1.464 115.809 114.554 -0.347 0.000 2.860 4 T HA 0.227 4.575 4.350 -0.003 0.000 0.299 4 T C -1.719 172.880 174.700 -0.169 0.000 1.045 4 T CA -1.371 60.569 62.100 -0.266 0.000 1.071 4 T CB 0.970 69.722 68.868 -0.193 0.000 0.985 4 T HN 0.379 nan 8.240 nan 0.000 0.537 5 P HA -0.187 nan 4.420 nan 0.000 0.216 5 P C 1.647 178.895 177.300 -0.087 0.000 1.157 5 P CA 1.347 64.390 63.100 -0.096 0.000 0.880 5 P CB -0.008 31.649 31.700 -0.071 0.000 0.791 6 E N 0.216 120.369 120.200 -0.079 0.000 2.204 6 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 6 E C 1.692 178.245 176.600 -0.078 0.000 0.989 6 E CA 1.177 57.537 56.400 -0.066 0.000 0.824 6 E CB -0.906 28.763 29.700 -0.051 0.000 0.756 6 E HN 0.424 nan 8.360 nan 0.000 0.477 7 E N 1.017 121.155 120.200 -0.103 0.000 2.112 7 E HA -0.095 4.253 4.350 -0.003 0.000 0.190 7 E C 2.050 178.564 176.600 -0.142 0.000 0.979 7 E CA 0.821 57.149 56.400 -0.119 0.000 0.814 7 E CB 0.027 29.646 29.700 -0.136 0.000 0.762 7 E HN 0.137 nan 8.360 nan 0.000 0.460 8 K N 0.900 121.216 120.400 -0.140 0.000 2.097 8 K HA -0.114 4.204 4.320 -0.003 0.000 0.205 8 K C 2.246 178.778 176.600 -0.113 0.000 1.050 8 K CA 1.444 57.644 56.287 -0.145 0.000 0.938 8 K CB -0.041 32.378 32.500 -0.134 0.000 0.718 8 K HN 0.028 nan 8.250 nan 0.000 0.442 9 S N -0.190 115.460 115.700 -0.084 0.000 2.406 9 S HA -0.027 4.441 4.470 -0.003 0.000 0.228 9 S C 2.107 176.685 174.600 -0.037 0.000 1.020 9 S CA 0.801 58.969 58.200 -0.053 0.000 0.965 9 S CB -0.215 62.961 63.200 -0.041 0.000 0.798 9 S HN 0.371 nan 8.310 nan 0.000 0.488 10 A N 1.144 123.934 122.820 -0.050 0.000 1.930 10 A HA 0.121 4.439 4.320 -0.003 0.000 0.217 10 A C 2.393 179.975 177.584 -0.004 0.000 1.175 10 A CA 1.520 53.541 52.037 -0.027 0.000 0.627 10 A CB -1.045 17.928 19.000 -0.044 0.000 0.815 10 A HN 0.464 nan 8.150 nan 0.000 0.443 11 V N -0.721 119.127 119.914 -0.111 0.000 2.307 11 V HA -0.206 3.912 4.120 -0.003 0.000 0.245 11 V C 2.760 178.877 176.094 0.039 0.000 1.045 11 V CA 2.505 64.660 62.300 -0.241 0.000 1.024 11 V CB -0.992 30.542 31.823 -0.481 0.000 0.651 11 V HN 0.579 nan 8.190 nan 0.000 0.449 12 T N -0.115 114.443 114.554 0.006 0.000 2.821 12 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 12 T C 1.986 176.759 174.700 0.121 0.000 1.046 12 T CA 1.521 63.664 62.100 0.071 0.000 1.139 12 T CB -0.296 68.566 68.868 -0.009 0.000 0.871 12 T HN 0.556 nan 8.240 nan 0.000 0.454 13 A N 0.824 123.691 122.820 0.079 0.000 1.877 13 A HA 0.018 4.336 4.320 -0.003 0.000 0.216 13 A C 2.211 179.845 177.584 0.083 0.000 1.186 13 A CA 1.248 53.327 52.037 0.069 0.000 0.620 13 A CB -0.790 18.233 19.000 0.038 0.000 0.822 13 A HN 0.439 nan 8.150 nan 0.000 0.443 14 L N -1.533 119.750 121.223 0.101 0.000 2.056 14 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 14 L C 2.272 179.192 176.870 0.083 0.000 1.078 14 L CA 1.355 56.186 54.840 -0.015 0.000 0.749 14 L CB -0.358 41.679 42.059 -0.036 0.000 0.901 14 L HN 0.690 nan 8.230 nan 0.000 0.433 15 W N 0.252 121.617 121.300 0.107 0.000 2.468 15 W HA -0.126 4.532 4.660 -0.004 0.000 0.262 15 W C 1.805 178.393 176.519 0.114 0.000 1.241 15 W CA 1.018 58.456 57.345 0.155 0.000 1.232 15 W CB -0.193 29.390 29.460 0.204 0.000 1.124 15 W HN 0.382 nan 8.180 nan 0.000 0.597 16 G N 0.681 109.583 108.800 0.170 0.000 2.422 16 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.218 16 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.218 16 G C 1.477 176.406 174.900 0.049 0.000 1.140 16 G CA 0.640 45.799 45.100 0.098 0.000 0.775 16 G HN 0.262 nan 8.290 nan 0.000 0.545 17 K N -0.046 120.398 120.400 0.073 0.000 2.426 17 K HA 0.216 4.534 4.320 -0.003 0.000 0.193 17 K C 0.234 176.933 176.600 0.165 0.000 1.028 17 K CA -0.265 56.123 56.287 0.169 0.000 1.047 17 K CB 0.692 33.419 32.500 0.377 0.000 0.821 17 K HN 0.134 nan 8.250 nan 0.000 0.513 18 V N 2.899 122.799 119.914 -0.024 0.000 2.686 18 V HA -0.002 4.116 4.120 -0.003 0.000 0.295 18 V C 0.186 176.149 176.094 -0.218 0.000 1.055 18 V CA -0.676 61.503 62.300 -0.202 0.000 1.050 18 V CB 1.002 32.371 31.823 -0.756 0.000 0.984 18 V HN 0.239 nan 8.190 nan 0.000 0.482 19 N N 3.955 122.559 118.700 -0.160 0.000 2.678 19 N HA 0.081 4.819 4.740 -0.003 0.000 0.231 19 N C 0.743 176.180 175.510 -0.122 0.000 1.038 19 N CA -0.001 52.986 53.050 -0.105 0.000 0.932 19 N CB 1.282 39.734 38.487 -0.058 0.000 1.176 19 N HN 0.521 nan 8.380 nan 0.000 0.511 20 V N 2.040 121.883 119.914 -0.119 0.000 2.546 20 V HA -0.200 3.918 4.120 -0.003 0.000 0.254 20 V C 1.255 177.342 176.094 -0.012 0.000 1.076 20 V CA 1.912 64.179 62.300 -0.055 0.000 1.087 20 V CB -0.255 31.608 31.823 0.066 0.000 0.674 20 V HN 0.452 nan 8.190 nan 0.000 0.470 21 D N 0.244 120.639 120.400 -0.008 0.000 2.092 21 D HA -0.228 4.410 4.640 -0.003 0.000 0.193 21 D C 2.054 178.352 176.300 -0.004 0.000 0.994 21 D CA 2.179 56.181 54.000 0.003 0.000 0.828 21 D CB -0.176 40.626 40.800 0.002 0.000 0.963 21 D HN 0.811 nan 8.370 nan 0.000 0.450 22 E N 0.595 120.788 120.200 -0.013 0.000 2.017 22 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 22 E C 2.231 178.821 176.600 -0.017 0.000 0.997 22 E CA 0.927 57.326 56.400 -0.001 0.000 0.804 22 E CB 0.053 29.760 29.700 0.010 0.000 0.757 22 E HN -0.049 nan 8.360 nan 0.000 0.448 23 V N 0.848 120.713 119.914 -0.082 0.000 2.407 23 V HA -0.212 3.906 4.120 -0.003 0.000 0.248 23 V C 2.376 178.416 176.094 -0.090 0.000 1.055 23 V CA 1.916 64.116 62.300 -0.166 0.000 1.049 23 V CB -0.957 30.699 31.823 -0.279 0.000 0.662 23 V HN 0.559 nan 8.190 nan 0.000 0.455 24 G N -0.014 108.762 108.800 -0.040 0.000 2.440 24 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.218 24 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.218 24 G C 1.619 176.523 174.900 0.006 0.000 1.154 24 G CA 0.967 46.063 45.100 -0.007 0.000 0.767 24 G HN 0.583 nan 8.290 nan 0.000 0.552 25 G N 0.144 108.951 108.800 0.011 0.000 2.402 25 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.216 25 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.216 25 G C 1.633 176.549 174.900 0.026 0.000 1.162 25 G CA 0.983 46.100 45.100 0.029 0.000 0.777 25 G HN 0.410 nan 8.290 nan 0.000 0.539 26 E N 0.574 120.781 120.200 0.012 0.000 2.051 26 E HA -0.088 4.260 4.350 -0.003 0.000 0.192 26 E C 2.996 179.590 176.600 -0.010 0.000 0.991 26 E CA 0.982 57.388 56.400 0.010 0.000 0.799 26 E CB -0.228 29.489 29.700 0.029 0.000 0.748 26 E HN 0.341 nan 8.360 nan 0.000 0.449 27 A N 1.181 123.983 122.820 -0.030 0.000 1.877 27 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 27 A C 2.216 179.803 177.584 0.005 0.000 1.186 27 A CA 1.203 53.220 52.037 -0.033 0.000 0.620 27 A CB -0.670 18.291 19.000 -0.065 0.000 0.822 27 A HN 0.224 nan 8.150 nan 0.000 0.443 28 L N -0.147 121.096 121.223 0.033 0.000 2.027 28 L HA 0.019 4.357 4.340 -0.003 0.000 0.206 28 L C 2.506 179.421 176.870 0.075 0.000 1.074 28 L CA 2.148 57.037 54.840 0.080 0.000 0.745 28 L CB -0.949 41.193 42.059 0.139 0.000 0.898 28 L HN 0.341 nan 8.230 nan 0.000 0.433 29 G N -0.808 108.029 108.800 0.061 0.000 2.480 29 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.216 29 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.216 29 G C 1.735 176.639 174.900 0.006 0.000 1.200 29 G CA 0.898 46.024 45.100 0.045 0.000 0.782 29 G HN 0.358 nan 8.290 nan 0.000 0.554 30 R N -0.451 120.039 120.500 -0.016 0.000 2.127 30 R HA -0.048 4.290 4.340 -0.003 0.000 0.238 30 R C 2.537 178.802 176.300 -0.060 0.000 1.134 30 R CA 1.188 57.256 56.100 -0.053 0.000 0.975 30 R CB -0.475 29.787 30.300 -0.062 0.000 0.865 30 R HN 0.403 nan 8.270 nan 0.000 0.447 31 L N 1.012 122.234 121.223 -0.002 0.000 2.017 31 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 31 L C 1.907 178.764 176.870 -0.022 0.000 1.073 31 L CA 1.671 56.538 54.840 0.045 0.000 0.745 31 L CB -0.219 41.884 42.059 0.072 0.000 0.894 31 L HN 0.124 nan 8.230 nan 0.000 0.432 32 L N -1.643 119.567 121.223 -0.022 0.000 2.275 32 L HA -0.138 4.200 4.340 -0.003 0.000 0.215 32 L C 2.199 179.017 176.870 -0.087 0.000 1.119 32 L CA 0.549 55.364 54.840 -0.042 0.000 0.790 32 L CB -0.554 41.510 42.059 0.010 0.000 0.919 32 L HN 0.181 nan 8.230 nan 0.000 0.443 33 V N -1.292 118.558 119.914 -0.107 0.000 2.492 33 V HA -0.101 4.017 4.120 -0.003 0.000 0.241 33 V C 2.292 178.248 176.094 -0.230 0.000 1.041 33 V CA 0.854 63.077 62.300 -0.129 0.000 1.057 33 V CB 0.325 32.090 31.823 -0.096 0.000 0.711 33 V HN 0.119 nan 8.190 nan 0.000 0.468 34 V N -1.140 118.557 119.914 -0.361 0.000 2.427 34 V HA -0.133 3.985 4.120 -0.003 0.000 0.248 34 V C 0.825 176.357 176.094 -0.937 0.000 1.051 34 V CA 1.422 63.325 62.300 -0.663 0.000 1.048 34 V CB -0.645 30.683 31.823 -0.825 0.000 0.666 34 V HN 0.625 nan 8.190 nan 0.000 0.456 35 Y N 0.033 120.079 120.300 -0.424 0.000 2.747 35 Y HA 0.407 4.955 4.550 -0.004 0.000 0.362 35 Y C -1.749 173.684 175.900 -0.779 0.000 1.026 35 Y CA -3.112 54.401 58.100 -0.978 0.000 1.135 35 Y CB 0.225 37.923 38.460 -1.270 0.000 1.175 35 Y HN 0.146 nan 8.280 nan 0.000 0.643 36 P HA -0.204 nan 4.420 nan 0.000 0.220 36 P C 1.198 178.493 177.300 -0.008 0.000 1.144 36 P CA 1.575 64.621 63.100 -0.091 0.000 0.800 36 P CB -0.077 31.628 31.700 0.008 0.000 0.772 37 W N 0.888 122.219 121.300 0.052 0.000 2.392 37 W HA -0.110 4.547 4.660 -0.004 0.000 0.279 37 W C 1.703 178.214 176.519 -0.014 0.000 1.225 37 W CA 1.587 58.935 57.345 0.005 0.000 1.233 37 W CB -2.535 26.931 29.460 0.009 0.000 1.122 37 W HN -0.043 nan 8.180 nan 0.000 0.561 38 T N -1.196 113.244 114.554 -0.190 0.000 3.025 38 T HA -0.185 4.163 4.350 -0.003 0.000 0.270 38 T C 1.450 176.160 174.700 0.017 0.000 1.126 38 T CA 1.488 63.572 62.100 -0.026 0.000 1.105 38 T CB -0.587 68.236 68.868 -0.076 0.000 0.884 38 T HN 0.498 nan 8.240 nan 0.000 0.522 39 Q N 0.902 120.674 119.800 -0.048 0.000 2.515 39 Q HA 0.006 4.344 4.340 -0.003 0.000 0.212 39 Q C 2.407 178.322 176.000 -0.141 0.000 0.970 39 Q CA 0.534 56.296 55.803 -0.068 0.000 0.941 39 Q CB -0.231 28.478 28.738 -0.048 0.000 0.998 39 Q HN 0.767 nan 8.270 nan 0.000 0.518 40 R N -0.342 120.009 120.500 -0.249 0.000 2.193 40 R HA -0.116 4.222 4.340 -0.003 0.000 0.229 40 R C 0.999 176.995 176.300 -0.507 0.000 1.110 40 R CA 1.277 57.125 56.100 -0.420 0.000 0.988 40 R CB -0.390 29.548 30.300 -0.604 0.000 0.871 40 R HN 0.217 nan 8.270 nan 0.000 0.458 41 F N 0.937 120.828 119.950 -0.099 0.000 2.743 41 F HA 0.287 4.813 4.527 -0.001 0.000 0.297 41 F C 1.636 177.262 175.800 -0.291 0.000 1.131 41 F CA 0.224 58.138 58.000 -0.144 0.000 1.426 41 F CB 0.451 39.383 39.000 -0.112 0.000 1.116 41 F HN 0.082 nan 8.300 nan 0.000 0.583 42 A N 0.640 123.307 122.820 -0.256 0.000 2.965 42 A HA 0.180 4.499 4.320 -0.003 0.000 0.304 42 A C 1.389 178.817 177.584 -0.261 0.000 1.214 42 A CA -0.367 51.332 52.037 -0.563 0.000 0.977 42 A CB -0.885 17.612 19.000 -0.839 0.000 1.127 42 A HN 0.453 nan 8.150 nan 0.000 0.572 43 E N -0.051 120.072 120.200 -0.127 0.000 2.418 43 E HA -0.125 4.223 4.350 -0.003 0.000 0.197 43 E C 1.206 177.823 176.600 0.029 0.000 1.026 43 E CA 1.301 57.678 56.400 -0.038 0.000 0.862 43 E CB -0.201 29.478 29.700 -0.034 0.000 0.799 43 E HN 0.574 nan 8.360 nan 0.000 0.518 44 S N -0.454 115.285 115.700 0.065 0.000 2.556 44 S HA 0.142 4.610 4.470 -0.003 0.000 0.216 44 S C 1.292 176.074 174.600 0.303 0.000 0.970 44 S CA -0.555 57.737 58.200 0.154 0.000 0.912 44 S CB -0.622 62.665 63.200 0.145 0.000 0.790 44 S HN 0.315 nan 8.310 nan 0.000 0.504 45 F N 2.272 122.224 119.950 0.002 0.000 2.710 45 F HA 0.306 4.831 4.527 -0.003 0.000 0.298 45 F C 1.966 177.771 175.800 0.008 0.000 1.137 45 F CA 0.083 58.086 58.000 0.005 0.000 1.444 45 F CB 0.111 39.115 39.000 0.007 0.000 1.111 45 F HN 0.573 nan 8.300 nan 0.000 0.580 46 G N 0.809 109.721 108.800 0.186 0.000 2.481 46 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.230 46 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.230 46 G C -0.938 174.015 174.900 0.088 0.000 1.210 46 G CA -0.284 44.878 45.100 0.102 0.000 0.936 46 G HN 0.196 nan 8.290 nan 0.000 0.583 47 D N 1.191 121.629 120.400 0.065 0.000 2.346 47 D HA 0.458 5.096 4.640 -0.003 0.000 0.260 47 D C 1.250 177.583 176.300 0.055 0.000 1.252 47 D CA 0.224 54.253 54.000 0.048 0.000 0.895 47 D CB 0.024 40.844 40.800 0.033 0.000 1.097 47 D HN 0.483 nan 8.370 nan 0.000 0.489 48 L N 2.974 124.225 121.223 0.047 0.000 3.229 48 L HA 0.092 4.430 4.340 -0.003 0.000 0.286 48 L C 1.973 178.855 176.870 0.021 0.000 1.239 48 L CA -0.151 54.714 54.840 0.042 0.000 1.035 48 L CB 0.123 42.209 42.059 0.046 0.000 1.408 48 L HN 0.391 nan 8.230 nan 0.000 0.593 49 S N -0.762 114.949 115.700 0.018 0.000 2.419 49 S HA -0.087 4.381 4.470 -0.003 0.000 0.235 49 S C 1.050 175.653 174.600 0.005 0.000 1.019 49 S CA 1.194 59.400 58.200 0.010 0.000 0.982 49 S CB -0.536 62.669 63.200 0.010 0.000 0.789 49 S HN 0.536 nan 8.310 nan 0.000 0.490 50 T N -3.915 110.642 114.554 0.004 0.000 2.841 50 T HA 0.597 4.945 4.350 -0.003 0.000 0.296 50 T C -2.770 171.927 174.700 -0.005 0.000 1.166 50 T CA -1.701 60.398 62.100 -0.003 0.000 1.007 50 T CB 1.373 70.239 68.868 -0.003 0.000 1.253 50 T HN -0.193 nan 8.240 nan 0.000 0.511 51 P HA -0.067 nan 4.420 nan 0.000 0.215 51 P C 1.046 178.340 177.300 -0.009 0.000 1.157 51 P CA 1.192 64.281 63.100 -0.019 0.000 0.874 51 P CB -0.012 31.671 31.700 -0.029 0.000 0.790 52 D N -0.581 119.815 120.400 -0.007 0.000 2.144 52 D HA -0.100 4.538 4.640 -0.003 0.000 0.200 52 D C 1.966 178.268 176.300 0.005 0.000 0.978 52 D CA 1.470 55.469 54.000 -0.003 0.000 0.833 52 D CB -0.526 40.271 40.800 -0.004 0.000 0.961 52 D HN 0.092 nan 8.370 nan 0.000 0.470 53 A N 0.853 123.678 122.820 0.008 0.000 1.972 53 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 53 A C 2.507 180.108 177.584 0.028 0.000 1.169 53 A CA 1.017 53.064 52.037 0.017 0.000 0.635 53 A CB -0.451 18.560 19.000 0.018 0.000 0.810 53 A HN 0.127 nan 8.150 nan 0.000 0.446 54 V N -0.435 119.496 119.914 0.027 0.000 2.300 54 V HA -0.171 3.947 4.120 -0.003 0.000 0.241 54 V C 2.568 178.688 176.094 0.042 0.000 1.034 54 V CA 1.662 63.988 62.300 0.044 0.000 1.021 54 V CB -0.569 31.271 31.823 0.028 0.000 0.662 54 V HN 0.460 nan 8.190 nan 0.000 0.458 55 M N 0.725 120.338 119.600 0.021 0.000 2.202 55 M HA -0.089 4.389 4.480 -0.003 0.000 0.262 55 M C 2.049 178.360 176.300 0.019 0.000 1.063 55 M CA 2.020 57.330 55.300 0.018 0.000 1.097 55 M CB -1.637 30.965 32.600 0.003 0.000 1.382 55 M HN 0.454 nan 8.290 nan 0.000 0.413 56 G N -0.491 108.318 108.800 0.015 0.000 2.887 56 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.211 56 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.211 56 G C 0.660 175.565 174.900 0.008 0.000 1.152 56 G CA -0.280 44.825 45.100 0.009 0.000 0.769 56 G HN 0.399 nan 8.290 nan 0.000 0.541 57 N N 1.796 120.507 118.700 0.018 0.000 2.411 57 N HA 0.037 4.776 4.740 -0.003 0.000 0.265 57 N C -0.932 174.566 175.510 -0.021 0.000 1.266 57 N CA -1.296 51.759 53.050 0.009 0.000 0.889 57 N CB 1.916 40.430 38.487 0.045 0.000 1.069 57 N HN 0.002 nan 8.380 nan 0.000 0.476 58 P HA -0.161 nan 4.420 nan 0.000 0.216 58 P C 0.706 177.934 177.300 -0.120 0.000 1.150 58 P CA 1.511 64.575 63.100 -0.060 0.000 0.837 58 P CB 0.391 32.060 31.700 -0.052 0.000 0.786 59 K N -0.377 119.895 120.400 -0.214 0.000 2.097 59 K HA -0.043 4.275 4.320 -0.003 0.000 0.205 59 K C 2.146 178.436 176.600 -0.516 0.000 1.050 59 K CA 1.043 57.031 56.287 -0.499 0.000 0.938 59 K CB -0.612 31.405 32.500 -0.805 0.000 0.718 59 K HN 0.003 nan 8.250 nan 0.000 0.442 60 V N 2.079 121.881 119.914 -0.188 0.000 2.427 60 V HA -0.218 3.900 4.120 -0.003 0.000 0.248 60 V C 2.038 178.189 176.094 0.096 0.000 1.051 60 V CA 1.605 63.975 62.300 0.118 0.000 1.048 60 V CB -0.338 31.609 31.823 0.207 0.000 0.666 60 V HN 0.283 nan 8.190 nan 0.000 0.456 61 K N 0.463 120.877 120.400 0.023 0.000 2.057 61 K HA -0.105 4.213 4.320 -0.003 0.000 0.207 61 K C 2.317 178.932 176.600 0.025 0.000 1.049 61 K CA 1.513 57.815 56.287 0.025 0.000 0.931 61 K CB -0.407 32.096 32.500 0.004 0.000 0.714 61 K HN 0.463 nan 8.250 nan 0.000 0.440 62 A N 1.076 123.895 122.820 -0.001 0.000 1.898 62 A HA -0.205 4.113 4.320 -0.003 0.000 0.216 62 A C 1.988 179.609 177.584 0.062 0.000 1.181 62 A CA 1.670 53.712 52.037 0.008 0.000 0.620 62 A CB -0.688 18.289 19.000 -0.039 0.000 0.819 62 A HN 0.327 nan 8.150 nan 0.000 0.442 63 H N -0.397 118.673 119.070 0.001 0.000 2.357 63 H HA 0.017 4.572 4.556 -0.003 0.000 0.301 63 H C 2.230 177.636 175.328 0.129 0.000 1.082 63 H CA 1.691 57.808 56.048 0.114 0.000 1.342 63 H CB -0.584 29.352 29.762 0.290 0.000 1.389 63 H HN 0.349 nan 8.280 nan 0.000 0.511 64 G N 0.742 109.605 108.800 0.104 0.000 2.469 64 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.219 64 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.219 64 G C 1.702 176.602 174.900 0.000 0.000 1.150 64 G CA 1.025 46.150 45.100 0.042 0.000 0.763 64 G HN 0.474 nan 8.290 nan 0.000 0.561 65 K N 0.713 121.120 120.400 0.011 0.000 2.097 65 K HA -0.084 4.234 4.320 -0.003 0.000 0.206 65 K C 2.366 178.980 176.600 0.024 0.000 1.049 65 K CA 1.546 57.847 56.287 0.023 0.000 0.933 65 K CB -0.265 32.249 32.500 0.025 0.000 0.717 65 K HN 0.316 nan 8.250 nan 0.000 0.442 66 K N 0.548 120.936 120.400 -0.019 0.000 1.985 66 K HA -0.114 4.204 4.320 -0.003 0.000 0.210 66 K C 2.072 178.663 176.600 -0.015 0.000 1.047 66 K CA 1.579 57.850 56.287 -0.026 0.000 0.932 66 K CB -0.121 32.328 32.500 -0.085 0.000 0.716 66 K HN -0.000 nan 8.250 nan 0.000 0.439 67 V N 1.832 121.681 119.914 -0.108 0.000 2.282 67 V HA -0.287 3.831 4.120 -0.003 0.000 0.249 67 V C 2.334 178.492 176.094 0.106 0.000 1.057 67 V CA 1.692 63.981 62.300 -0.018 0.000 1.032 67 V CB -0.333 31.444 31.823 -0.076 0.000 0.645 67 V HN 0.428 nan 8.190 nan 0.000 0.447 68 L N -0.116 121.168 121.223 0.102 0.000 2.291 68 L HA -0.037 4.301 4.340 -0.003 0.000 0.214 68 L C 2.414 179.473 176.870 0.313 0.000 1.120 68 L CA 1.447 56.412 54.840 0.210 0.000 0.799 68 L CB -1.035 41.120 42.059 0.160 0.000 0.925 68 L HN 0.504 nan 8.230 nan 0.000 0.446 69 G N -0.359 108.565 108.800 0.206 0.000 2.433 69 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.216 69 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.216 69 G C 1.719 176.749 174.900 0.217 0.000 1.186 69 G CA 0.798 46.014 45.100 0.193 0.000 0.779 69 G HN 0.476 nan 8.290 nan 0.000 0.543 70 A N 0.245 123.194 122.820 0.215 0.000 1.902 70 A HA 0.032 4.350 4.320 -0.003 0.000 0.217 70 A C 2.216 180.017 177.584 0.361 0.000 1.181 70 A CA 1.637 53.821 52.037 0.245 0.000 0.623 70 A CB -0.584 18.577 19.000 0.268 0.000 0.818 70 A HN 0.442 nan 8.150 nan 0.000 0.443 71 F N 1.072 121.158 119.950 0.227 0.000 2.134 71 F HA -0.158 4.368 4.527 -0.003 0.000 0.299 71 F C 2.534 178.391 175.800 0.095 0.000 1.097 71 F CA 1.833 59.951 58.000 0.196 0.000 1.264 71 F CB -0.108 38.945 39.000 0.089 0.000 1.001 71 F HN 0.203 nan 8.300 nan 0.000 0.479 72 S N 0.256 116.178 115.700 0.369 0.000 2.368 72 S HA -0.209 4.259 4.470 -0.003 0.000 0.225 72 S C 1.471 176.102 174.600 0.052 0.000 1.030 72 S CA 1.527 59.882 58.200 0.259 0.000 0.999 72 S CB -0.474 63.020 63.200 0.491 0.000 0.844 72 S HN 0.442 nan 8.310 nan 0.000 0.459 73 D N 1.186 121.630 120.400 0.073 0.000 2.144 73 D HA -0.036 4.602 4.640 -0.003 0.000 0.199 73 D C 2.109 178.381 176.300 -0.047 0.000 0.984 73 D CA 1.169 55.179 54.000 0.018 0.000 0.834 73 D CB -0.830 39.967 40.800 -0.005 0.000 0.955 73 D HN 0.453 nan 8.370 nan 0.000 0.465 74 G N 0.621 109.336 108.800 -0.141 0.000 2.422 74 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.218 74 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.218 74 G C 1.518 176.285 174.900 -0.221 0.000 1.146 74 G CA 0.093 45.076 45.100 -0.195 0.000 0.769 74 G HN 0.262 nan 8.290 nan 0.000 0.547 75 L N 0.557 121.575 121.223 -0.341 0.000 2.456 75 L HA 0.030 4.368 4.340 -0.003 0.000 0.224 75 L C 2.810 179.510 176.870 -0.283 0.000 1.148 75 L CA 1.010 55.613 54.840 -0.396 0.000 0.825 75 L CB -0.296 41.410 42.059 -0.588 0.000 0.937 75 L HN 0.377 nan 8.230 nan 0.000 0.450 76 A N -1.898 120.758 122.820 -0.274 0.000 2.308 76 A HA 0.034 4.352 4.320 -0.003 0.000 0.217 76 A C 0.492 177.618 177.584 -0.763 0.000 1.216 76 A CA 0.064 51.839 52.037 -0.436 0.000 0.864 76 A CB -0.307 18.440 19.000 -0.422 0.000 0.902 76 A HN 0.508 nan 8.150 nan 0.000 0.499 77 H N -1.382 117.590 119.070 -0.163 0.000 2.790 77 H HA 0.277 4.831 4.556 -0.003 0.000 0.232 77 H C 0.573 175.812 175.328 -0.150 0.000 1.313 77 H CA -0.480 55.476 56.048 -0.153 0.000 1.011 77 H CB 0.424 30.077 29.762 -0.181 0.000 2.105 77 H HN 0.171 nan 8.280 nan 0.000 0.580 78 L N 0.545 121.703 121.223 -0.107 0.000 2.349 78 L HA -0.133 4.205 4.340 -0.003 0.000 0.220 78 L C 1.277 178.098 176.870 -0.082 0.000 1.130 78 L CA 1.536 56.306 54.840 -0.118 0.000 0.791 78 L CB -0.134 41.829 42.059 -0.161 0.000 0.918 78 L HN 0.434 nan 8.230 nan 0.000 0.444 79 D N -1.566 118.797 120.400 -0.061 0.000 2.271 79 D HA -0.019 4.619 4.640 -0.003 0.000 0.206 79 D C 0.655 176.933 176.300 -0.037 0.000 0.967 79 D CA 0.509 54.481 54.000 -0.047 0.000 0.867 79 D CB 0.176 40.951 40.800 -0.042 0.000 0.960 79 D HN 0.153 nan 8.370 nan 0.000 0.509 80 N N 0.069 118.752 118.700 -0.028 0.000 2.687 80 N HA 0.148 4.886 4.740 -0.003 0.000 0.275 80 N C 0.501 175.972 175.510 -0.065 0.000 1.789 80 N CA -0.023 52.998 53.050 -0.049 0.000 0.806 80 N CB 0.097 38.554 38.487 -0.050 0.000 1.256 80 N HN -0.074 nan 8.380 nan 0.000 0.500 81 L N 0.396 121.595 121.223 -0.040 0.000 2.056 81 L HA -0.059 4.279 4.340 -0.003 0.000 0.207 81 L C 2.046 178.932 176.870 0.028 0.000 1.078 81 L CA 0.972 55.834 54.840 0.037 0.000 0.749 81 L CB -0.147 41.956 42.059 0.073 0.000 0.901 81 L HN 0.327 nan 8.230 nan 0.000 0.433 82 K N 0.197 120.533 120.400 -0.108 0.000 2.063 82 K HA -0.143 4.175 4.320 -0.003 0.000 0.208 82 K C 2.133 178.603 176.600 -0.216 0.000 1.048 82 K CA 1.501 57.593 56.287 -0.324 0.000 0.928 82 K CB -0.591 31.581 32.500 -0.548 0.000 0.713 82 K HN 0.414 nan 8.250 nan 0.000 0.442 83 G N 1.121 109.833 108.800 -0.146 0.000 2.433 83 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.216 83 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.216 83 G C 1.535 176.354 174.900 -0.134 0.000 1.186 83 G CA 1.346 46.383 45.100 -0.105 0.000 0.779 83 G HN 0.206 nan 8.290 nan 0.000 0.543 84 T N 1.026 115.443 114.554 -0.227 0.000 2.635 84 T HA -0.150 4.198 4.350 -0.003 0.000 0.267 84 T C 1.865 176.298 174.700 -0.445 0.000 1.040 84 T CA 1.326 63.168 62.100 -0.429 0.000 1.156 84 T CB -0.372 68.140 68.868 -0.594 0.000 0.863 84 T HN 0.264 nan 8.240 nan 0.000 0.430 85 F N 0.680 120.587 119.950 -0.072 0.000 2.732 85 F HA 0.423 4.948 4.527 -0.003 0.000 0.303 85 F C 2.179 178.013 175.800 0.057 0.000 1.110 85 F CA -0.306 57.676 58.000 -0.029 0.000 1.355 85 F CB -0.239 38.720 39.000 -0.069 0.000 1.081 85 F HN 0.112 nan 8.300 nan 0.000 0.565 86 A N 0.356 123.306 122.820 0.217 0.000 1.902 86 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 86 A C 2.325 180.002 177.584 0.154 0.000 1.181 86 A CA 2.326 54.535 52.037 0.286 0.000 0.623 86 A CB -1.200 17.975 19.000 0.293 0.000 0.818 86 A HN 0.387 nan 8.150 nan 0.000 0.443 87 T N -2.067 112.545 114.554 0.097 0.000 2.904 87 T HA -0.031 4.317 4.350 -0.003 0.000 0.267 87 T C 1.667 176.429 174.700 0.103 0.000 1.059 87 T CA 1.218 63.359 62.100 0.068 0.000 1.137 87 T CB -0.278 68.611 68.868 0.036 0.000 0.879 87 T HN 0.101 nan 8.240 nan 0.000 0.467 88 L N 1.710 123.029 121.223 0.159 0.000 2.056 88 L HA 0.105 4.443 4.340 -0.003 0.000 0.207 88 L C 2.923 179.957 176.870 0.273 0.000 1.078 88 L CA 1.417 56.404 54.840 0.245 0.000 0.749 88 L CB -1.262 40.974 42.059 0.295 0.000 0.901 88 L HN 0.393 nan 8.230 nan 0.000 0.433 89 S N -0.771 115.047 115.700 0.196 0.000 2.370 89 S HA -0.230 4.238 4.470 -0.003 0.000 0.226 89 S C 1.871 176.515 174.600 0.074 0.000 1.033 89 S CA 1.655 59.961 58.200 0.177 0.000 1.011 89 S CB -0.171 63.141 63.200 0.186 0.000 0.852 89 S HN 0.563 nan 8.310 nan 0.000 0.457 90 E N 0.244 120.461 120.200 0.029 0.000 2.077 90 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 90 E C 2.116 178.686 176.600 -0.050 0.000 0.989 90 E CA 1.305 57.684 56.400 -0.036 0.000 0.800 90 E CB -0.299 29.393 29.700 -0.014 0.000 0.746 90 E HN 0.465 nan 8.360 nan 0.000 0.452 91 L N 0.513 121.744 121.223 0.012 0.000 1.994 91 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 91 L C 2.086 178.898 176.870 -0.097 0.000 1.071 91 L CA 1.949 56.768 54.840 -0.036 0.000 0.745 91 L CB -0.301 41.753 42.059 -0.008 0.000 0.892 91 L HN 0.091 nan 8.230 nan 0.000 0.431 92 H N -1.959 117.101 119.070 -0.017 0.000 2.387 92 H HA -0.211 4.343 4.556 -0.004 0.000 0.299 92 H C 2.349 177.615 175.328 -0.102 0.000 1.099 92 H CA 1.906 57.985 56.048 0.052 0.000 1.315 92 H CB -0.538 29.439 29.762 0.358 0.000 1.380 92 H HN 0.588 nan 8.280 nan 0.000 0.513 93 C N 0.452 119.548 119.300 -0.339 0.000 2.610 93 C HA -0.108 4.350 4.460 -0.003 0.000 0.285 93 C C 2.321 177.128 174.990 -0.305 0.000 1.267 93 C CA 1.194 59.788 59.018 -0.706 0.000 1.716 93 C CB -0.544 26.493 27.740 -1.172 0.000 2.117 93 C HN 0.556 nan 8.230 nan 0.000 0.481 94 D N 0.061 120.322 120.400 -0.231 0.000 2.178 94 D HA -0.061 4.577 4.640 -0.003 0.000 0.202 94 D C 2.120 178.272 176.300 -0.246 0.000 0.974 94 D CA 1.329 55.255 54.000 -0.124 0.000 0.841 94 D CB -0.226 40.568 40.800 -0.010 0.000 0.953 94 D HN 0.509 nan 8.370 nan 0.000 0.478 95 K N -0.605 119.605 120.400 -0.316 0.000 2.286 95 K HA 0.269 4.588 4.320 -0.003 0.000 0.203 95 K C 2.043 178.327 176.600 -0.526 0.000 1.078 95 K CA 0.064 56.146 56.287 -0.341 0.000 0.957 95 K CB 0.341 32.738 32.500 -0.172 0.000 1.018 95 K HN -0.030 nan 8.250 nan 0.000 0.484 96 L N 0.147 121.120 121.223 -0.416 0.000 2.270 96 L HA 0.061 4.399 4.340 -0.003 0.000 0.210 96 L C -0.273 176.499 176.870 -0.164 0.000 1.104 96 L CA 0.229 54.911 54.840 -0.263 0.000 0.804 96 L CB -0.483 41.428 42.059 -0.248 0.000 0.937 96 L HN 0.403 nan 8.230 nan 0.000 0.450 97 H N -0.808 118.299 119.070 0.062 0.000 2.756 97 H HA -0.098 4.456 4.556 -0.003 0.000 0.315 97 H C -0.354 175.094 175.328 0.200 0.000 1.210 97 H CA 0.104 56.227 56.048 0.126 0.000 1.150 97 H CB -2.155 27.686 29.762 0.132 0.000 1.463 97 H HN 0.077 nan 8.280 nan 0.000 0.427 98 V N 1.611 121.632 119.914 0.177 0.000 2.385 98 V HA 0.030 4.148 4.120 -0.003 0.000 0.269 98 V C 1.008 177.100 176.094 -0.004 0.000 1.043 98 V CA -0.520 61.719 62.300 -0.102 0.000 0.906 98 V CB 1.659 33.290 31.823 -0.319 0.000 0.995 98 V HN 0.319 nan 8.190 nan 0.000 0.467 99 D N 7.934 128.341 120.400 0.013 0.000 2.472 99 D HA 0.072 4.710 4.640 -0.003 0.000 0.248 99 D C -1.454 174.573 176.300 -0.455 0.000 1.174 99 D CA -1.647 52.294 54.000 -0.099 0.000 0.883 99 D CB 1.753 42.576 40.800 0.039 0.000 1.149 99 D HN 0.231 nan 8.370 nan 0.000 0.488 100 P HA -0.156 nan 4.420 nan 0.000 0.220 100 P C 0.962 177.967 177.300 -0.492 0.000 1.144 100 P CA 0.830 63.471 63.100 -0.765 0.000 0.800 100 P CB 0.272 31.660 31.700 -0.520 0.000 0.772 101 E N 0.399 120.418 120.200 -0.301 0.000 2.209 101 E HA -0.210 4.138 4.350 -0.003 0.000 0.196 101 E C 1.546 178.035 176.600 -0.186 0.000 0.993 101 E CA 1.549 57.851 56.400 -0.164 0.000 0.819 101 E CB -1.145 28.510 29.700 -0.076 0.000 0.745 101 E HN 0.280 nan 8.360 nan 0.000 0.477 102 N N -1.054 117.466 118.700 -0.299 0.000 2.149 102 N HA -0.157 4.581 4.740 -0.003 0.000 0.188 102 N C 1.203 176.594 175.510 -0.198 0.000 1.019 102 N CA 1.432 54.321 53.050 -0.268 0.000 0.857 102 N CB -0.238 38.043 38.487 -0.343 0.000 0.997 102 N HN 0.169 nan 8.380 nan 0.000 0.426 103 F N 1.227 121.115 119.950 -0.104 0.000 2.234 103 F HA -0.025 4.501 4.527 -0.002 0.000 0.299 103 F C 2.115 177.865 175.800 -0.084 0.000 1.087 103 F CA 0.758 58.690 58.000 -0.113 0.000 1.340 103 F CB -0.507 38.400 39.000 -0.154 0.000 1.031 103 F HN 0.057 nan 8.300 nan 0.000 0.500 104 R N 0.386 120.916 120.500 0.050 0.000 2.093 104 R HA 0.016 4.354 4.340 -0.003 0.000 0.224 104 R C 2.137 178.423 176.300 -0.023 0.000 1.101 104 R CA 0.955 57.067 56.100 0.020 0.000 0.979 104 R CB -1.003 29.298 30.300 0.001 0.000 0.877 104 R HN 0.322 nan 8.270 nan 0.000 0.441 105 L N 1.041 122.206 121.223 -0.097 0.000 2.017 105 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 105 L C 2.535 179.369 176.870 -0.061 0.000 1.073 105 L CA 0.869 55.589 54.840 -0.200 0.000 0.745 105 L CB -0.533 41.266 42.059 -0.433 0.000 0.894 105 L HN 0.119 nan 8.230 nan 0.000 0.432 106 L N 0.383 121.596 121.223 -0.017 0.000 2.079 106 L HA -0.112 4.226 4.340 -0.003 0.000 0.210 106 L C 2.329 179.204 176.870 0.009 0.000 1.081 106 L CA 2.090 56.940 54.840 0.017 0.000 0.752 106 L CB -1.017 41.066 42.059 0.040 0.000 0.896 106 L HN 0.157 nan 8.230 nan 0.000 0.433 107 G N -0.912 107.906 108.800 0.030 0.000 2.418 107 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.217 107 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.217 107 G C 1.439 176.375 174.900 0.060 0.000 1.158 107 G CA 0.802 45.932 45.100 0.052 0.000 0.771 107 G HN 0.449 nan 8.290 nan 0.000 0.545 108 N N 0.322 119.056 118.700 0.058 0.000 2.142 108 N HA -0.076 4.662 4.740 -0.003 0.000 0.186 108 N C 2.341 177.895 175.510 0.072 0.000 1.023 108 N CA 0.936 54.033 53.050 0.078 0.000 0.852 108 N CB -0.507 38.027 38.487 0.079 0.000 0.998 108 N HN 0.181 nan 8.380 nan 0.000 0.424 109 V N 1.569 121.526 119.914 0.072 0.000 2.295 109 V HA -0.179 3.939 4.120 -0.003 0.000 0.246 109 V C 2.397 178.483 176.094 -0.014 0.000 1.049 109 V CA 1.063 63.392 62.300 0.049 0.000 1.024 109 V CB -0.554 31.314 31.823 0.075 0.000 0.648 109 V HN 0.196 nan 8.190 nan 0.000 0.447 110 L N -0.001 121.204 121.223 -0.031 0.000 2.012 110 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 110 L C 2.354 179.169 176.870 -0.092 0.000 1.073 110 L CA 1.946 56.736 54.840 -0.083 0.000 0.748 110 L CB -0.538 41.439 42.059 -0.138 0.000 0.891 110 L HN 0.124 nan 8.230 nan 0.000 0.431 111 V N -1.068 118.833 119.914 -0.021 0.000 2.392 111 V HA -0.361 3.757 4.120 -0.003 0.000 0.249 111 V C 2.611 178.618 176.094 -0.145 0.000 1.059 111 V CA 1.921 64.208 62.300 -0.022 0.000 1.051 111 V CB -0.779 31.147 31.823 0.172 0.000 0.658 111 V HN 0.682 nan 8.190 nan 0.000 0.455 112 C N -0.927 118.338 119.300 -0.058 0.000 2.440 112 C HA -0.082 4.376 4.460 -0.003 0.000 0.278 112 C C 2.724 177.658 174.990 -0.093 0.000 1.295 112 C CA 0.650 59.635 59.018 -0.055 0.000 1.738 112 C CB -0.797 26.933 27.740 -0.017 0.000 1.987 112 C HN 0.444 nan 8.230 nan 0.000 0.492 113 V N 1.089 120.930 119.914 -0.121 0.000 2.295 113 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 113 V C 2.336 178.309 176.094 -0.203 0.000 1.049 113 V CA 1.863 64.089 62.300 -0.124 0.000 1.024 113 V CB -0.579 31.134 31.823 -0.183 0.000 0.648 113 V HN 0.552 nan 8.190 nan 0.000 0.447 114 L N -0.005 121.001 121.223 -0.362 0.000 2.083 114 L HA -0.139 4.199 4.340 -0.003 0.000 0.209 114 L C 2.724 179.285 176.870 -0.515 0.000 1.083 114 L CA 1.476 56.041 54.840 -0.459 0.000 0.752 114 L CB -0.843 40.751 42.059 -0.775 0.000 0.899 114 L HN 0.359 nan 8.230 nan 0.000 0.433 115 A N -0.906 121.513 122.820 -0.669 0.000 1.877 115 A HA -0.275 4.043 4.320 -0.003 0.000 0.216 115 A C 2.262 179.852 177.584 0.011 0.000 1.186 115 A CA 1.639 53.499 52.037 -0.295 0.000 0.620 115 A CB -1.000 17.957 19.000 -0.073 0.000 0.822 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 H N -1.292 117.746 119.070 -0.054 0.000 2.319 116 H HA -0.199 4.355 4.556 -0.003 0.000 0.297 116 H C 2.049 177.384 175.328 0.011 0.000 1.097 116 H CA 2.114 58.172 56.048 0.018 0.000 1.285 116 H CB -0.134 29.678 29.762 0.083 0.000 1.368 116 H HN 0.737 nan 8.280 nan 0.000 0.495 117 H N -1.447 117.480 119.070 -0.239 0.000 2.343 117 H HA -0.078 4.476 4.556 -0.003 0.000 0.303 117 H C 1.712 176.721 175.328 -0.531 0.000 1.068 117 H CA 1.004 56.775 56.048 -0.462 0.000 1.359 117 H CB -0.001 29.429 29.762 -0.554 0.000 1.402 117 H HN 0.331 nan 8.280 nan 0.000 0.515 118 F N 0.697 120.648 119.950 0.003 0.000 2.776 118 F HA 0.137 4.662 4.527 -0.003 0.000 0.300 118 F C 1.907 177.734 175.800 0.045 0.000 1.116 118 F CA 0.357 58.374 58.000 0.029 0.000 1.375 118 F CB 0.141 39.189 39.000 0.080 0.000 1.109 118 F HN 0.244 nan 8.300 nan 0.000 0.585 119 G N 1.599 110.481 108.800 0.136 0.000 2.634 119 G HA2 -0.483 3.475 3.960 -0.003 0.000 0.309 119 G HA3 -0.483 3.475 3.960 -0.003 0.000 0.309 119 G C 1.469 176.477 174.900 0.181 0.000 1.265 119 G CA 0.680 45.846 45.100 0.110 0.000 0.998 119 G HN 0.317 nan 8.290 nan 0.000 0.551 120 K N 1.597 122.076 120.400 0.131 0.000 2.286 120 K HA -0.125 4.193 4.320 -0.003 0.000 0.203 120 K C 2.125 178.812 176.600 0.145 0.000 1.045 120 K CA 2.544 58.904 56.287 0.122 0.000 0.935 120 K CB -0.367 32.181 32.500 0.080 0.000 0.737 120 K HN 0.742 nan 8.250 nan 0.000 0.460 121 E N -0.615 119.701 120.200 0.193 0.000 2.274 121 E HA -0.089 4.259 4.350 -0.003 0.000 0.194 121 E C -0.271 176.455 176.600 0.210 0.000 0.996 121 E CA 0.071 56.587 56.400 0.192 0.000 0.840 121 E CB -0.006 29.849 29.700 0.258 0.000 0.772 121 E HN 0.235 nan 8.360 nan 0.000 0.491 122 F N 2.403 122.412 119.950 0.100 0.000 2.573 122 F HA 0.085 4.610 4.527 -0.003 0.000 0.349 122 F C 0.252 176.093 175.800 0.068 0.000 1.213 122 F CA -0.439 57.603 58.000 0.070 0.000 1.300 122 F CB -0.222 38.831 39.000 0.088 0.000 1.661 122 F HN -0.210 nan 8.300 nan 0.000 0.616 123 T N 1.991 116.512 114.554 -0.055 0.000 2.856 123 T HA 0.175 4.523 4.350 -0.003 0.000 0.306 123 T C -1.572 173.045 174.700 -0.139 0.000 1.062 123 T CA -1.404 60.662 62.100 -0.056 0.000 1.083 123 T CB 1.100 69.948 68.868 -0.033 0.000 0.984 123 T HN 0.186 nan 8.240 nan 0.000 0.542 124 P HA -0.084 nan 4.420 nan 0.000 0.215 124 P C -1.414 175.833 177.300 -0.089 0.000 1.163 124 P CA 1.547 64.616 63.100 -0.052 0.000 0.894 124 P CB -1.230 30.464 31.700 -0.011 0.000 0.791 125 P HA -0.072 nan 4.420 nan 0.000 0.220 125 P C 1.562 178.792 177.300 -0.118 0.000 1.148 125 P CA 0.956 64.011 63.100 -0.076 0.000 0.803 125 P CB -0.388 31.280 31.700 -0.053 0.000 0.782 126 V N -0.120 119.677 119.914 -0.196 0.000 2.488 126 V HA -0.203 3.915 4.120 -0.003 0.000 0.246 126 V C 2.735 178.623 176.094 -0.342 0.000 1.046 126 V CA 1.585 63.743 62.300 -0.236 0.000 1.053 126 V CB -1.093 30.568 31.823 -0.271 0.000 0.679 126 V HN 0.174 nan 8.190 nan 0.000 0.458 127 Q N 0.404 119.857 119.800 -0.578 0.000 2.050 127 Q HA -0.229 4.109 4.340 -0.003 0.000 0.202 127 Q C 2.245 178.222 176.000 -0.038 0.000 0.980 127 Q CA 2.143 57.693 55.803 -0.423 0.000 0.840 127 Q CB -0.277 28.336 28.738 -0.208 0.000 0.898 127 Q HN 0.601 nan 8.270 nan 0.000 0.424 128 A N 0.778 123.568 122.820 -0.049 0.000 1.940 128 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 128 A C 2.262 179.848 177.584 0.003 0.000 1.176 128 A CA 1.751 53.788 52.037 0.000 0.000 0.631 128 A CB -0.897 18.097 19.000 -0.010 0.000 0.814 128 A HN 0.587 nan 8.150 nan 0.000 0.446 129 A N -1.484 121.317 122.820 -0.032 0.000 1.873 129 A HA -0.063 4.255 4.320 -0.003 0.000 0.215 129 A C 2.080 179.614 177.584 -0.084 0.000 1.186 129 A CA 1.497 53.483 52.037 -0.085 0.000 0.616 129 A CB -0.832 18.082 19.000 -0.144 0.000 0.823 129 A HN 0.551 nan 8.150 nan 0.000 0.442 130 Y N 0.383 120.693 120.300 0.017 0.000 2.274 130 Y HA -0.214 4.335 4.550 -0.003 0.000 0.290 130 Y C 2.848 178.819 175.900 0.119 0.000 1.145 130 Y CA 1.696 59.868 58.100 0.121 0.000 1.203 130 Y CB -0.049 38.584 38.460 0.288 0.000 0.984 130 Y HN 0.325 nan 8.280 nan 0.000 0.533 131 Q N 0.443 120.372 119.800 0.216 0.000 2.050 131 Q HA -0.199 4.139 4.340 -0.003 0.000 0.202 131 Q C 2.093 178.148 176.000 0.093 0.000 0.980 131 Q CA 1.480 57.375 55.803 0.153 0.000 0.840 131 Q CB -0.369 28.438 28.738 0.115 0.000 0.898 131 Q HN 0.473 nan 8.270 nan 0.000 0.424 132 K N -0.029 120.399 120.400 0.047 0.000 2.097 132 K HA -0.093 4.225 4.320 -0.003 0.000 0.206 132 K C 2.193 178.788 176.600 -0.008 0.000 1.049 132 K CA 1.151 57.445 56.287 0.012 0.000 0.933 132 K CB -0.032 32.457 32.500 -0.018 0.000 0.717 132 K HN -0.019 nan 8.250 nan 0.000 0.442 133 V N 1.066 120.966 119.914 -0.024 0.000 2.307 133 V HA -0.215 3.903 4.120 -0.003 0.000 0.245 133 V C 2.304 178.410 176.094 0.019 0.000 1.045 133 V CA 1.858 64.120 62.300 -0.063 0.000 1.024 133 V CB -0.442 31.273 31.823 -0.180 0.000 0.651 133 V HN 0.262 nan 8.190 nan 0.000 0.449 134 V N -0.757 119.244 119.914 0.146 0.000 2.515 134 V HA -0.077 4.041 4.120 -0.003 0.000 0.250 134 V C 2.408 178.555 176.094 0.089 0.000 1.058 134 V CA 1.806 64.225 62.300 0.197 0.000 1.064 134 V CB -1.165 30.798 31.823 0.234 0.000 0.675 134 V HN 0.368 nan 8.190 nan 0.000 0.461 135 A N 1.442 124.298 122.820 0.060 0.000 1.898 135 A HA 0.122 4.440 4.320 -0.003 0.000 0.216 135 A C 2.414 179.996 177.584 -0.002 0.000 1.181 135 A CA 1.758 53.814 52.037 0.032 0.000 0.620 135 A CB -1.513 17.507 19.000 0.034 0.000 0.819 135 A HN 0.684 nan 8.150 nan 0.000 0.442 136 G N -0.416 108.372 108.800 -0.019 0.000 2.440 136 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.218 136 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.218 136 G C 1.505 176.355 174.900 -0.085 0.000 1.154 136 G CA 1.369 46.441 45.100 -0.046 0.000 0.767 136 G HN 0.321 nan 8.290 nan 0.000 0.552 137 V N 1.448 121.287 119.914 -0.125 0.000 2.358 137 V HA -0.089 4.029 4.120 -0.003 0.000 0.246 137 V C 3.312 179.213 176.094 -0.321 0.000 1.047 137 V CA 1.932 64.061 62.300 -0.285 0.000 1.035 137 V CB -0.811 30.821 31.823 -0.319 0.000 0.658 137 V HN 0.480 nan 8.190 nan 0.000 0.452 138 A N 0.420 123.151 122.820 -0.148 0.000 1.902 138 A HA -0.275 4.043 4.320 -0.003 0.000 0.217 138 A C 2.042 179.596 177.584 -0.049 0.000 1.181 138 A CA 2.321 54.312 52.037 -0.076 0.000 0.623 138 A CB -0.864 18.169 19.000 0.055 0.000 0.818 138 A HN 0.698 nan 8.150 nan 0.000 0.443 139 N N 0.062 118.742 118.700 -0.033 0.000 2.120 139 N HA -0.076 4.662 4.740 -0.003 0.000 0.188 139 N C 1.963 177.485 175.510 0.020 0.000 1.024 139 N CA 1.045 54.098 53.050 0.006 0.000 0.852 139 N CB -0.260 38.231 38.487 0.007 0.000 1.003 139 N HN 0.499 nan 8.380 nan 0.000 0.424 140 A N 1.150 123.942 122.820 -0.047 0.000 1.933 140 A HA -0.065 4.253 4.320 -0.003 0.000 0.218 140 A C 2.071 179.692 177.584 0.062 0.000 1.175 140 A CA 1.003 53.036 52.037 -0.006 0.000 0.628 140 A CB -0.625 18.379 19.000 0.006 0.000 0.814 140 A HN 0.209 nan 8.150 nan 0.000 0.444 141 L N -1.258 119.838 121.223 -0.213 0.000 2.376 141 L HA -0.066 4.272 4.340 -0.003 0.000 0.219 141 L C 2.525 179.434 176.870 0.066 0.000 1.133 141 L CA 0.715 55.362 54.840 -0.320 0.000 0.816 141 L CB -0.124 41.250 42.059 -1.141 0.000 0.933 141 L HN 0.456 nan 8.230 nan 0.000 0.449 142 A N -1.337 121.571 122.820 0.148 0.000 2.303 142 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 142 A C 1.846 179.605 177.584 0.292 0.000 1.205 142 A CA 0.321 52.477 52.037 0.198 0.000 0.875 142 A CB -0.582 18.428 19.000 0.017 0.000 0.910 142 A HN 0.610 nan 8.150 nan 0.000 0.501 143 H N -0.036 119.134 119.070 0.167 0.000 2.426 143 H HA -0.012 4.542 4.556 -0.003 0.000 0.298 143 H C 1.086 176.527 175.328 0.187 0.000 1.107 143 H CA 1.943 58.076 56.048 0.142 0.000 1.298 143 H CB 0.102 29.918 29.762 0.089 0.000 1.377 143 H HN 0.154 nan 8.280 nan 0.000 0.519 144 K N 0.543 120.770 120.400 -0.289 0.000 2.417 144 K HA 0.043 4.361 4.320 -0.003 0.000 0.196 144 K C -0.629 176.027 176.600 0.093 0.000 1.023 144 K CA -0.184 55.968 56.287 -0.225 0.000 1.122 144 K CB -0.019 32.296 32.500 -0.309 0.000 0.850 144 K HN 0.398 nan 8.250 nan 0.000 0.521 145 Y N 1.275 121.607 120.300 0.053 0.000 2.379 145 Y HA -0.002 4.546 4.550 -0.004 0.000 0.337 145 Y C 1.135 177.111 175.900 0.128 0.000 1.238 145 Y CA 0.175 58.324 58.100 0.081 0.000 1.405 145 Y CB 0.593 39.086 38.460 0.055 0.000 1.310 145 Y HN 0.293 nan 8.280 nan 0.000 0.569 146 H N 0.000 119.149 119.070 0.132 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.096 56.048 0.080 0.000 1.023 146 H CB 0.000 29.779 29.762 0.029 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496