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 3k1y_1_B DATA FIRST_RESID 2 DATA SEQUENCE RTLAVISAGL STPSSTRQIA DSISEAVTAA VSARGEALSV STIELSELIP DATA SEQUENCE DLXTAXTTRV HTTKLEEITS ALSASDGLVV ATPVFKASYT GLFKXFFDIL DATA SEQUENCE DTDALTGXPT IIAATAGSAR HSLVLDYALR PLLSYXRAVV VPTGVFAATE DATA SEQUENCE DFGGPEGAEF NKRIARAAGE LASLIVEES 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.302 176.300 0.003 0.000 0.893 2 R CA 0.000 56.101 56.100 0.002 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 T N -1.120 113.437 114.554 0.005 0.000 2.876 3 T HA 0.738 5.090 4.350 0.004 0.000 0.289 3 T C -1.203 173.502 174.700 0.009 0.000 1.014 3 T CA -0.799 61.305 62.100 0.006 0.000 0.986 3 T CB 1.653 70.525 68.868 0.007 0.000 1.021 3 T HN 0.326 nan 8.240 nan 0.000 0.458 4 L N 2.760 123.988 121.223 0.008 0.000 2.343 4 L HA 0.800 5.142 4.340 0.004 0.000 0.278 4 L C -0.074 176.803 176.870 0.012 0.000 0.996 4 L CA -0.574 54.273 54.840 0.011 0.000 0.831 4 L CB 0.881 42.944 42.059 0.008 0.000 1.232 4 L HN 1.060 nan 8.230 nan 0.000 0.413 5 A N 4.621 127.452 122.820 0.019 0.000 2.316 5 A HA 0.782 5.104 4.320 0.004 0.000 0.284 5 A C -0.919 176.674 177.584 0.015 0.000 1.115 5 A CA -0.410 51.636 52.037 0.016 0.000 0.812 5 A CB 0.952 19.970 19.000 0.029 0.000 1.064 5 A HN 0.568 nan 8.150 nan 0.000 0.489 6 V N 3.524 123.434 119.914 -0.006 0.000 2.668 6 V HA 0.346 4.469 4.120 0.004 0.000 0.304 6 V C -1.014 175.050 176.094 -0.050 0.000 1.071 6 V CA -0.433 61.864 62.300 -0.005 0.000 0.894 6 V CB 1.711 33.531 31.823 -0.005 0.000 1.008 6 V HN 0.711 nan 8.190 nan 0.000 0.425 7 I N 3.326 123.876 120.570 -0.034 0.000 2.382 7 I HA 0.457 4.629 4.170 0.004 0.000 0.285 7 I C 0.171 176.290 176.117 0.004 0.000 1.007 7 I CA 0.058 61.284 61.300 -0.122 0.000 1.142 7 I CB 1.467 39.324 38.000 -0.239 0.000 1.289 7 I HN 0.592 nan 8.210 nan 0.000 0.453 8 S N 4.089 119.769 115.700 -0.033 0.000 2.509 8 S HA 0.763 5.235 4.470 0.004 0.000 0.297 8 S C 0.469 175.078 174.600 0.015 0.000 1.118 8 S CA -0.260 57.950 58.200 0.017 0.000 1.074 8 S CB 1.593 64.790 63.200 -0.004 0.000 1.038 8 S HN 0.711 nan 8.310 nan 0.000 0.498 9 A N 3.256 126.112 122.820 0.060 0.000 2.589 9 A HA 0.566 4.888 4.320 0.004 0.000 0.283 9 A C 0.812 178.401 177.584 0.008 0.000 1.187 9 A CA -0.052 52.023 52.037 0.062 0.000 0.957 9 A CB -0.346 18.791 19.000 0.228 0.000 1.175 9 A HN 0.873 nan 8.150 nan 0.000 0.532 10 G N -0.957 107.842 108.800 -0.002 0.000 2.594 10 G HA2 0.428 4.390 3.960 0.004 0.000 0.243 10 G HA3 0.428 4.390 3.960 0.004 0.000 0.243 10 G C 0.179 175.112 174.900 0.054 0.000 1.229 10 G CA -0.176 44.932 45.100 0.013 0.000 0.843 10 G HN 0.177 nan 8.290 nan 0.000 0.578 11 L N 0.508 121.794 121.223 0.105 0.000 2.906 11 L HA 0.286 4.629 4.340 0.004 0.000 0.255 11 L C 1.128 178.047 176.870 0.082 0.000 1.166 11 L CA 0.314 55.218 54.840 0.107 0.000 0.977 11 L CB 0.392 42.550 42.059 0.165 0.000 1.313 11 L HN 0.339 nan 8.230 nan 0.000 0.549 12 S N -0.619 115.124 115.700 0.072 0.000 2.745 12 S HA 0.809 5.281 4.470 0.004 0.000 0.292 12 S C 0.128 174.749 174.600 0.035 0.000 1.133 12 S CA -0.457 57.775 58.200 0.052 0.000 0.998 12 S CB 1.694 64.926 63.200 0.054 0.000 1.087 12 S HN 0.276 nan 8.310 nan 0.000 0.551 13 T N 0.450 115.021 114.554 0.028 0.000 3.355 13 T HA 0.505 4.857 4.350 0.004 0.000 0.324 13 T C -2.741 171.970 174.700 0.019 0.000 0.932 13 T CA -1.243 60.870 62.100 0.022 0.000 1.032 13 T CB 0.451 69.329 68.868 0.018 0.000 1.027 13 T HN 0.496 nan 8.240 nan 0.000 0.456 14 P HA 0.409 nan 4.420 nan 0.000 0.275 14 P C -0.446 176.869 177.300 0.025 0.000 1.228 14 P CA -0.339 62.774 63.100 0.022 0.000 0.786 14 P CB 1.273 32.987 31.700 0.024 0.000 0.927 15 S N 0.744 116.460 115.700 0.026 0.000 2.475 15 S HA 0.195 4.667 4.470 0.004 0.000 0.281 15 S C 1.259 175.876 174.600 0.028 0.000 1.198 15 S CA -0.478 57.738 58.200 0.027 0.000 1.063 15 S CB 0.414 63.628 63.200 0.023 0.000 0.972 15 S HN 0.411 nan 8.310 nan 0.000 0.486 16 S N 3.820 119.535 115.700 0.024 0.000 2.368 16 S HA -0.097 4.376 4.470 0.004 0.000 0.225 16 S C 1.910 176.524 174.600 0.024 0.000 1.030 16 S CA 1.869 60.085 58.200 0.027 0.000 0.999 16 S CB -0.566 62.633 63.200 -0.002 0.000 0.844 16 S HN 0.894 nan 8.310 nan 0.000 0.459 17 T N 1.796 116.349 114.554 -0.001 0.000 2.759 17 T HA -0.129 4.223 4.350 0.004 0.000 0.269 17 T C 1.907 176.612 174.700 0.007 0.000 1.042 17 T CA 1.523 63.613 62.100 -0.015 0.000 1.140 17 T CB -0.236 68.609 68.868 -0.038 0.000 0.864 17 T HN 0.179 nan 8.240 nan 0.000 0.455 18 R N 1.235 121.743 120.500 0.014 0.000 2.115 18 R HA 0.051 4.393 4.340 0.004 0.000 0.226 18 R C 2.353 178.668 176.300 0.026 0.000 1.100 18 R CA 1.330 57.440 56.100 0.016 0.000 0.980 18 R CB -0.590 29.717 30.300 0.012 0.000 0.875 18 R HN 0.488 nan 8.270 nan 0.000 0.445 19 Q N -0.269 119.556 119.800 0.041 0.000 1.956 19 Q HA -0.198 4.144 4.340 0.004 0.000 0.208 19 Q C 1.984 178.021 176.000 0.062 0.000 0.998 19 Q CA 1.982 57.821 55.803 0.060 0.000 0.855 19 Q CB -0.421 28.376 28.738 0.099 0.000 0.928 19 Q HN 0.315 nan 8.270 nan 0.000 0.418 20 I N 0.804 121.426 120.570 0.087 0.000 2.264 20 I HA -0.262 3.910 4.170 0.004 0.000 0.248 20 I C 2.019 178.158 176.117 0.036 0.000 1.111 20 I CA 1.658 63.011 61.300 0.088 0.000 1.382 20 I CB -0.598 37.481 38.000 0.132 0.000 1.060 20 I HN 0.201 nan 8.210 nan 0.000 0.418 21 A N -0.108 122.729 122.820 0.029 0.000 1.908 21 A HA -0.245 4.077 4.320 0.004 0.000 0.218 21 A C 2.050 179.639 177.584 0.008 0.000 1.181 21 A CA 2.223 54.271 52.037 0.018 0.000 0.627 21 A CB -0.934 18.077 19.000 0.018 0.000 0.818 21 A HN 0.520 nan 8.150 nan 0.000 0.445 22 D N -0.351 120.054 120.400 0.008 0.000 2.149 22 D HA -0.049 4.593 4.640 0.004 0.000 0.201 22 D C 2.304 178.597 176.300 -0.012 0.000 0.972 22 D CA 1.405 55.405 54.000 -0.001 0.000 0.835 22 D CB -0.333 40.469 40.800 0.004 0.000 0.966 22 D HN 0.376 nan 8.370 nan 0.000 0.476 23 S N 0.579 116.270 115.700 -0.016 0.000 2.370 23 S HA -0.111 4.361 4.470 0.004 0.000 0.226 23 S C 2.196 176.760 174.600 -0.060 0.000 1.033 23 S CA 0.621 58.794 58.200 -0.045 0.000 1.011 23 S CB -0.115 63.048 63.200 -0.063 0.000 0.852 23 S HN 0.274 nan 8.310 nan 0.000 0.457 24 I N 1.789 122.330 120.570 -0.049 0.000 2.163 24 I HA -0.182 3.990 4.170 0.004 0.000 0.240 24 I C 2.730 178.828 176.117 -0.032 0.000 1.081 24 I CA 1.381 62.652 61.300 -0.049 0.000 1.353 24 I CB -0.637 37.346 38.000 -0.029 0.000 1.054 24 I HN 0.363 nan 8.210 nan 0.000 0.407 25 S N 0.682 116.372 115.700 -0.017 0.000 2.359 25 S HA -0.238 4.235 4.470 0.004 0.000 0.224 25 S C 1.805 176.395 174.600 -0.017 0.000 1.035 25 S CA 1.365 59.558 58.200 -0.012 0.000 1.018 25 S CB -0.705 62.492 63.200 -0.006 0.000 0.876 25 S HN 0.461 nan 8.310 nan 0.000 0.448 26 E N 2.002 122.189 120.200 -0.021 0.000 2.058 26 E HA -0.095 4.258 4.350 0.004 0.000 0.194 26 E C 2.467 179.049 176.600 -0.029 0.000 0.997 26 E CA 1.165 57.551 56.400 -0.023 0.000 0.801 26 E CB -0.516 29.169 29.700 -0.025 0.000 0.746 26 E HN 0.685 nan 8.360 nan 0.000 0.450 27 A N 0.766 123.561 122.820 -0.041 0.000 1.908 27 A HA -0.174 4.148 4.320 0.004 0.000 0.218 27 A C 2.499 180.061 177.584 -0.036 0.000 1.181 27 A CA 1.392 53.400 52.037 -0.048 0.000 0.627 27 A CB -0.708 18.250 19.000 -0.070 0.000 0.818 27 A HN 0.140 nan 8.150 nan 0.000 0.445 28 V N -0.362 119.534 119.914 -0.029 0.000 2.407 28 V HA -0.225 3.897 4.120 0.004 0.000 0.248 28 V C 2.702 178.787 176.094 -0.016 0.000 1.055 28 V CA 2.418 64.706 62.300 -0.020 0.000 1.049 28 V CB -1.304 30.511 31.823 -0.012 0.000 0.662 28 V HN 0.602 nan 8.190 nan 0.000 0.455 29 T N 0.437 114.981 114.554 -0.015 0.000 2.746 29 T HA -0.166 4.186 4.350 0.004 0.000 0.267 29 T C 2.060 176.751 174.700 -0.014 0.000 1.039 29 T CA 1.684 63.777 62.100 -0.012 0.000 1.142 29 T CB -0.387 68.473 68.868 -0.012 0.000 0.866 29 T HN 0.584 nan 8.240 nan 0.000 0.444 30 A N 1.209 124.018 122.820 -0.018 0.000 1.930 30 A HA 0.220 4.542 4.320 0.004 0.000 0.217 30 A C 2.602 180.176 177.584 -0.017 0.000 1.175 30 A CA 1.720 53.746 52.037 -0.019 0.000 0.627 30 A CB -0.964 18.022 19.000 -0.024 0.000 0.815 30 A HN 0.501 nan 8.150 nan 0.000 0.443 31 A N -0.611 122.198 122.820 -0.019 0.000 1.898 31 A HA 0.036 4.359 4.320 0.004 0.000 0.216 31 A C 2.155 179.732 177.584 -0.012 0.000 1.181 31 A CA 1.656 53.683 52.037 -0.017 0.000 0.620 31 A CB -0.829 18.160 19.000 -0.019 0.000 0.819 31 A HN 0.380 nan 8.150 nan 0.000 0.442 32 V N -0.329 119.579 119.914 -0.010 0.000 2.626 32 V HA -0.161 3.961 4.120 0.004 0.000 0.252 32 V C 2.727 178.816 176.094 -0.007 0.000 1.067 32 V CA 2.106 64.402 62.300 -0.007 0.000 1.081 32 V CB -0.436 31.383 31.823 -0.006 0.000 0.686 32 V HN 0.647 nan 8.190 nan 0.000 0.468 33 S N 0.144 115.839 115.700 -0.009 0.000 2.387 33 S HA -0.070 4.402 4.470 0.004 0.000 0.226 33 S C 2.055 176.651 174.600 -0.008 0.000 1.026 33 S CA 1.242 59.437 58.200 -0.008 0.000 0.972 33 S CB -0.202 62.992 63.200 -0.009 0.000 0.814 33 S HN 0.602 nan 8.310 nan 0.000 0.477 34 A N 0.682 123.496 122.820 -0.009 0.000 2.168 34 A HA 0.152 4.474 4.320 0.004 0.000 0.215 34 A C 1.970 179.550 177.584 -0.007 0.000 1.152 34 A CA 0.666 52.697 52.037 -0.009 0.000 0.716 34 A CB -0.262 18.731 19.000 -0.011 0.000 0.794 34 A HN 0.540 nan 8.150 nan 0.000 0.465 35 R N -1.151 119.345 120.500 -0.007 0.000 2.427 35 R HA 0.294 4.636 4.340 0.004 0.000 0.262 35 R C 0.799 177.097 176.300 -0.005 0.000 0.943 35 R CA 0.489 56.586 56.100 -0.005 0.000 1.081 35 R CB 0.180 30.477 30.300 -0.005 0.000 1.166 35 R HN 0.537 nan 8.270 nan 0.000 0.534 36 G N 1.503 110.300 108.800 -0.005 0.000 2.289 36 G HA2 -0.275 3.687 3.960 0.004 0.000 0.280 36 G HA3 -0.275 3.687 3.960 0.004 0.000 0.280 36 G C -0.499 174.398 174.900 -0.004 0.000 1.089 36 G CA 0.049 45.147 45.100 -0.004 0.000 0.939 36 G HN 0.381 nan 8.290 nan 0.000 0.499 37 E N -1.054 119.144 120.200 -0.004 0.000 2.372 37 E HA 0.623 4.975 4.350 0.004 0.000 0.279 37 E C 0.128 176.726 176.600 -0.004 0.000 0.946 37 E CA -0.500 55.898 56.400 -0.003 0.000 0.769 37 E CB 1.851 31.549 29.700 -0.003 0.000 1.230 37 E HN 0.826 nan 8.360 nan 0.000 0.442 38 A N 2.554 125.372 122.820 -0.003 0.000 2.322 38 A HA 0.566 4.889 4.320 0.004 0.000 0.269 38 A C -0.822 176.760 177.584 -0.002 0.000 1.094 38 A CA -0.384 51.651 52.037 -0.003 0.000 0.807 38 A CB 0.612 19.610 19.000 -0.003 0.000 1.047 38 A HN 0.377 nan 8.150 nan 0.000 0.487 39 L N 1.988 123.209 121.223 -0.003 0.000 2.406 39 L HA 0.469 4.811 4.340 0.004 0.000 0.272 39 L C -0.308 176.561 176.870 -0.002 0.000 0.980 39 L CA -0.056 54.783 54.840 -0.002 0.000 0.831 39 L CB 1.590 43.648 42.059 -0.003 0.000 1.253 39 L HN 0.698 nan 8.230 nan 0.000 0.406 40 S N 4.052 119.752 115.700 -0.001 0.000 2.422 40 S HA 0.437 4.909 4.470 0.004 0.000 0.298 40 S C -0.655 173.945 174.600 -0.000 0.000 1.118 40 S CA -0.292 57.908 58.200 -0.001 0.000 1.083 40 S CB 0.954 64.154 63.200 -0.000 0.000 0.971 40 S HN 0.499 nan 8.310 nan 0.000 0.478 41 V N 5.327 125.240 119.914 -0.002 0.000 2.427 41 V HA 0.730 4.852 4.120 0.004 0.000 0.286 41 V C -0.240 175.851 176.094 -0.004 0.000 1.034 41 V CA -0.211 62.088 62.300 -0.002 0.000 0.893 41 V CB 1.689 33.510 31.823 -0.004 0.000 0.982 41 V HN 0.831 nan 8.190 nan 0.000 0.452 42 S N 4.661 120.358 115.700 -0.005 0.000 2.707 42 S HA 0.557 5.030 4.470 0.004 0.000 0.312 42 S C -0.336 174.253 174.600 -0.017 0.000 1.116 42 S CA -0.433 57.761 58.200 -0.009 0.000 1.078 42 S CB 0.971 64.168 63.200 -0.007 0.000 0.997 42 S HN 0.911 nan 8.310 nan 0.000 0.477 43 T N 6.234 120.775 114.554 -0.022 0.000 2.767 43 T HA 0.452 4.804 4.350 0.004 0.000 0.288 43 T C -0.210 174.458 174.700 -0.054 0.000 0.963 43 T CA -0.478 61.601 62.100 -0.034 0.000 1.019 43 T CB 0.377 69.230 68.868 -0.024 0.000 0.923 43 T HN 0.519 nan 8.240 nan 0.000 0.468 44 I N 3.473 123.989 120.570 -0.090 0.000 2.336 44 I HA 0.274 4.446 4.170 0.004 0.000 0.292 44 I C 0.478 176.506 176.117 -0.148 0.000 0.991 44 I CA -0.674 60.546 61.300 -0.134 0.000 1.227 44 I CB 1.316 39.182 38.000 -0.224 0.000 1.366 44 I HN 0.539 nan 8.210 nan 0.000 0.466 45 E N 6.771 126.905 120.200 -0.111 0.000 2.055 45 E HA 0.239 4.591 4.350 0.004 0.000 0.274 45 E C 1.041 177.576 176.600 -0.108 0.000 0.949 45 E CA -0.416 55.931 56.400 -0.089 0.000 0.775 45 E CB 1.911 31.583 29.700 -0.046 0.000 1.097 45 E HN 0.517 nan 8.360 nan 0.000 0.404 46 L N 1.630 122.770 121.223 -0.139 0.000 2.127 46 L HA -0.247 4.095 4.340 0.004 0.000 0.211 46 L C 2.295 179.136 176.870 -0.047 0.000 1.089 46 L CA 1.505 56.267 54.840 -0.130 0.000 0.757 46 L CB -0.532 41.450 42.059 -0.128 0.000 0.899 46 L HN 0.415 nan 8.230 nan 0.000 0.434 47 S N -0.836 114.852 115.700 -0.020 0.000 2.465 47 S HA -0.202 4.270 4.470 0.004 0.000 0.241 47 S C 1.457 176.057 174.600 -0.000 0.000 1.000 47 S CA 1.077 59.282 58.200 0.007 0.000 0.964 47 S CB -0.307 62.905 63.200 0.020 0.000 0.763 47 S HN 0.526 nan 8.310 nan 0.000 0.512 48 E N 0.198 120.388 120.200 -0.017 0.000 2.465 48 E HA 0.305 4.657 4.350 0.004 0.000 0.191 48 E C 0.687 177.279 176.600 -0.014 0.000 1.053 48 E CA 0.032 56.423 56.400 -0.014 0.000 0.869 48 E CB 0.152 29.840 29.700 -0.020 0.000 0.977 48 E HN 0.536 nan 8.360 nan 0.000 0.483 49 L N 0.213 121.426 121.223 -0.016 0.000 3.069 49 L HA 0.262 4.604 4.340 0.004 0.000 0.271 49 L C 1.489 178.358 176.870 -0.001 0.000 1.201 49 L CA -0.070 54.766 54.840 -0.008 0.000 1.015 49 L CB 0.304 42.361 42.059 -0.004 0.000 1.371 49 L HN 0.150 nan 8.230 nan 0.000 0.574 50 I N 1.326 121.898 120.570 0.004 0.000 2.194 50 I HA -0.235 3.938 4.170 0.004 0.000 0.246 50 I C -0.255 175.864 176.117 0.004 0.000 1.093 50 I CA 1.744 63.050 61.300 0.011 0.000 1.355 50 I CB -1.089 36.923 38.000 0.020 0.000 1.046 50 I HN 0.282 nan 8.210 nan 0.000 0.413 51 P HA -0.111 nan 4.420 nan 0.000 0.215 51 P C 0.882 178.175 177.300 -0.011 0.000 1.157 51 P CA 1.428 64.528 63.100 -0.002 0.000 0.859 51 P CB -0.057 31.643 31.700 0.001 0.000 0.786 52 D N -1.084 119.306 120.400 -0.016 0.000 2.117 52 D HA -0.083 4.559 4.640 0.004 0.000 0.197 52 D C 0.883 177.141 176.300 -0.070 0.000 0.987 52 D CA 0.698 54.677 54.000 -0.034 0.000 0.829 52 D CB -0.751 40.032 40.800 -0.028 0.000 0.961 52 D HN -0.022 nan 8.370 nan 0.000 0.460 59 T N 1.246 115.813 114.554 0.022 0.000 2.889 59 T HA 0.685 5.037 4.350 0.004 0.000 0.278 59 T C 0.680 175.411 174.700 0.051 0.000 0.995 59 T CA -0.675 61.444 62.100 0.032 0.000 0.966 59 T CB 2.111 71.000 68.868 0.035 0.000 1.237 59 T HN 0.263 nan 8.240 nan 0.000 0.591 60 R N -0.654 119.880 120.500 0.057 0.000 2.310 60 R HA 0.349 4.691 4.340 0.004 0.000 0.199 60 R C -0.023 176.325 176.300 0.080 0.000 0.891 60 R CA 0.008 56.146 56.100 0.065 0.000 1.060 60 R CB 0.301 30.614 30.300 0.022 0.000 1.188 60 R HN 0.242 nan 8.270 nan 0.000 0.607 61 V N 2.465 122.420 119.914 0.068 0.000 2.567 61 V HA 0.184 4.306 4.120 0.004 0.000 0.289 61 V C -0.238 175.990 176.094 0.225 0.000 1.049 61 V CA -0.819 61.500 62.300 0.032 0.000 0.969 61 V CB 1.213 33.033 31.823 -0.004 0.000 0.995 61 V HN 0.197 nan 8.190 nan 0.000 0.471 62 H N 1.192 120.246 119.070 -0.027 0.000 2.482 62 H HA 0.408 4.966 4.556 0.003 0.000 0.344 62 H C 0.656 175.972 175.328 -0.019 0.000 1.151 62 H CA -0.741 55.290 56.048 -0.028 0.000 1.300 62 H CB 0.921 30.657 29.762 -0.042 0.000 1.494 62 H HN 0.814 nan 8.280 nan 0.000 0.542 63 T N -1.158 113.459 114.554 0.104 0.000 2.900 63 T HA -0.015 4.338 4.350 0.004 0.000 0.307 63 T C 1.317 176.048 174.700 0.053 0.000 1.065 63 T CA -0.118 62.014 62.100 0.053 0.000 1.105 63 T CB 0.450 69.332 68.868 0.024 0.000 0.979 63 T HN 0.552 nan 8.240 nan 0.000 0.544 64 T N 1.302 115.876 114.554 0.033 0.000 2.699 64 T HA -0.157 4.195 4.350 0.004 0.000 0.268 64 T C 1.852 176.568 174.700 0.027 0.000 1.036 64 T CA 1.818 63.933 62.100 0.026 0.000 1.147 64 T CB -0.366 68.512 68.868 0.016 0.000 0.862 64 T HN 0.786 nan 8.240 nan 0.000 0.446 65 K N 0.388 120.801 120.400 0.022 0.000 1.991 65 K HA -0.139 4.183 4.320 0.004 0.000 0.212 65 K C 2.296 178.913 176.600 0.028 0.000 1.049 65 K CA 1.443 57.742 56.287 0.020 0.000 0.932 65 K CB -0.400 32.108 32.500 0.013 0.000 0.717 65 K HN 0.198 nan 8.250 nan 0.000 0.441 66 L N 1.780 123.022 121.223 0.031 0.000 2.046 66 L HA -0.169 4.174 4.340 0.004 0.000 0.208 66 L C 2.198 179.103 176.870 0.058 0.000 1.077 66 L CA 2.023 56.885 54.840 0.035 0.000 0.747 66 L CB -0.659 41.389 42.059 -0.017 0.000 0.896 66 L HN 0.282 nan 8.230 nan 0.000 0.432 67 E N 0.102 120.345 120.200 0.072 0.000 2.077 67 E HA -0.236 4.116 4.350 0.004 0.000 0.193 67 E C 2.037 178.657 176.600 0.034 0.000 0.989 67 E CA 1.801 58.237 56.400 0.060 0.000 0.800 67 E CB -0.159 29.567 29.700 0.042 0.000 0.746 67 E HN 0.666 nan 8.360 nan 0.000 0.452 68 E N -0.502 119.716 120.200 0.030 0.000 2.072 68 E HA -0.156 4.196 4.350 0.004 0.000 0.191 68 E C 2.126 178.744 176.600 0.030 0.000 0.985 68 E CA 1.094 57.507 56.400 0.023 0.000 0.801 68 E CB -0.149 29.561 29.700 0.017 0.000 0.750 68 E HN 0.266 nan 8.360 nan 0.000 0.452 69 I N 1.306 121.902 120.570 0.043 0.000 2.179 69 I HA -0.282 3.890 4.170 0.004 0.000 0.242 69 I C 2.807 178.974 176.117 0.083 0.000 1.088 69 I CA 1.866 63.204 61.300 0.063 0.000 1.357 69 I CB -0.635 37.420 38.000 0.092 0.000 1.051 69 I HN 0.206 nan 8.210 nan 0.000 0.409 70 T N -3.333 111.263 114.554 0.070 0.000 2.867 70 T HA -0.101 4.251 4.350 0.004 0.000 0.268 70 T C 2.058 176.768 174.700 0.016 0.000 1.057 70 T CA 1.514 63.631 62.100 0.028 0.000 1.136 70 T CB -0.532 68.299 68.868 -0.061 0.000 0.874 70 T HN 0.178 nan 8.240 nan 0.000 0.466 71 S N 1.488 117.197 115.700 0.015 0.000 2.368 71 S HA 0.196 4.668 4.470 0.004 0.000 0.224 71 S C 2.574 177.183 174.600 0.014 0.000 1.029 71 S CA 0.876 59.080 58.200 0.007 0.000 0.988 71 S CB -0.716 62.486 63.200 0.004 0.000 0.838 71 S HN 0.768 nan 8.310 nan 0.000 0.462 72 A N 1.114 123.946 122.820 0.021 0.000 1.969 72 A HA 0.005 4.327 4.320 0.004 0.000 0.218 72 A C 2.069 179.669 177.584 0.027 0.000 1.169 72 A CA 1.123 53.172 52.037 0.020 0.000 0.635 72 A CB -0.581 18.430 19.000 0.019 0.000 0.810 72 A HN 0.439 nan 8.150 nan 0.000 0.445 73 L N -0.117 121.132 121.223 0.042 0.000 1.994 73 L HA -0.069 4.273 4.340 0.004 0.000 0.208 73 L C 2.206 179.102 176.870 0.044 0.000 1.071 73 L CA 2.630 57.503 54.840 0.055 0.000 0.745 73 L CB -0.667 41.451 42.059 0.099 0.000 0.892 73 L HN 0.205 nan 8.230 nan 0.000 0.431 74 S N -0.509 115.210 115.700 0.032 0.000 2.595 74 S HA 0.091 4.563 4.470 0.004 0.000 0.235 74 S C 1.619 176.229 174.600 0.017 0.000 0.974 74 S CA 0.700 58.913 58.200 0.022 0.000 0.942 74 S CB -0.336 62.869 63.200 0.008 0.000 0.766 74 S HN 0.660 nan 8.310 nan 0.000 0.536 75 A N 0.469 123.299 122.820 0.017 0.000 2.324 75 A HA 0.409 4.731 4.320 0.004 0.000 0.220 75 A C 0.954 178.547 177.584 0.014 0.000 1.209 75 A CA -0.273 51.771 52.037 0.013 0.000 0.918 75 A CB 0.233 19.238 19.000 0.009 0.000 0.959 75 A HN 0.317 nan 8.150 nan 0.000 0.507 76 S N 1.302 117.014 115.700 0.020 0.000 2.585 76 S HA 0.140 4.612 4.470 0.004 0.000 0.273 76 S C 0.192 174.804 174.600 0.020 0.000 1.339 76 S CA -0.265 57.947 58.200 0.019 0.000 1.028 76 S CB 0.707 63.922 63.200 0.025 0.000 0.906 76 S HN 0.408 nan 8.310 nan 0.000 0.528 77 D N 0.877 121.286 120.400 0.016 0.000 2.323 77 D HA 0.156 4.798 4.640 0.004 0.000 0.209 77 D C 0.889 177.200 176.300 0.019 0.000 0.973 77 D CA 0.523 54.532 54.000 0.015 0.000 0.874 77 D CB 0.203 41.009 40.800 0.010 0.000 0.930 77 D HN 0.604 nan 8.370 nan 0.000 0.521 78 G N 0.191 109.004 108.800 0.023 0.000 2.672 78 G HA2 0.535 4.498 3.960 0.004 0.000 0.292 78 G HA3 0.535 4.498 3.960 0.004 0.000 0.292 78 G C -2.016 172.907 174.900 0.038 0.000 1.375 78 G CA -0.503 44.613 45.100 0.027 0.000 0.890 78 G HN 0.053 nan 8.290 nan 0.000 0.476 79 L N 0.292 121.544 121.223 0.049 0.000 2.455 79 L HA 0.823 5.165 4.340 0.004 0.000 0.264 79 L C -1.415 175.500 176.870 0.074 0.000 0.968 79 L CA -0.790 54.090 54.840 0.068 0.000 0.827 79 L CB 2.294 44.411 42.059 0.097 0.000 1.317 79 L HN 0.452 nan 8.230 nan 0.000 0.407 80 V N 5.003 124.962 119.914 0.076 0.000 2.531 80 V HA 0.725 4.847 4.120 0.004 0.000 0.301 80 V C -0.543 175.623 176.094 0.121 0.000 1.034 80 V CA -0.433 61.916 62.300 0.082 0.000 0.865 80 V CB 2.013 33.866 31.823 0.050 0.000 0.995 80 V HN 0.720 nan 8.190 nan 0.000 0.424 81 V N 2.078 122.098 119.914 0.176 0.000 2.715 81 V HA 1.076 5.198 4.120 0.004 0.000 0.310 81 V C -0.132 176.099 176.094 0.228 0.000 1.054 81 V CA -0.654 61.822 62.300 0.293 0.000 0.928 81 V CB 1.603 33.730 31.823 0.508 0.000 1.007 81 V HN 1.183 nan 8.190 nan 0.000 0.437 82 A N 2.365 125.325 122.820 0.233 0.000 2.515 82 A HA 0.953 5.275 4.320 0.004 0.000 0.298 82 A C -0.434 177.113 177.584 -0.061 0.000 1.059 82 A CA -0.193 51.873 52.037 0.049 0.000 0.698 82 A CB 2.146 21.165 19.000 0.032 0.000 1.289 82 A HN 1.615 nan 8.150 nan 0.000 0.404 83 T N 1.851 116.259 114.554 -0.243 0.000 2.885 83 T HA 0.730 5.082 4.350 0.004 0.000 0.322 83 T C -3.179 171.346 174.700 -0.293 0.000 1.387 83 T CA -1.181 60.706 62.100 -0.355 0.000 1.041 83 T CB 2.042 70.402 68.868 -0.847 0.000 1.287 83 T HN 0.479 nan 8.240 nan 0.000 0.491 84 P HA 0.479 nan 4.420 nan 0.000 0.282 84 P C -1.029 176.089 177.300 -0.304 0.000 1.287 84 P CA -0.455 62.479 63.100 -0.278 0.000 0.792 84 P CB 0.767 32.286 31.700 -0.302 0.000 1.163 85 V N 1.252 121.103 119.914 -0.104 0.000 2.326 85 V HA 0.282 4.405 4.120 0.004 0.000 0.281 85 V C -0.431 175.838 176.094 0.292 0.000 1.015 85 V CA -0.248 62.076 62.300 0.039 0.000 0.823 85 V CB -0.152 31.780 31.823 0.182 0.000 1.009 85 V HN 0.290 nan 8.190 nan 0.000 0.436 86 F N 4.566 124.545 119.950 0.049 0.000 2.427 86 F HA 0.624 5.153 4.527 0.003 0.000 0.346 86 F C 0.918 176.728 175.800 0.016 0.000 1.120 86 F CA -1.906 56.121 58.000 0.045 0.000 1.033 86 F CB 1.645 40.678 39.000 0.056 0.000 1.126 86 F HN 0.408 nan 8.300 nan 0.000 0.462 87 K N 1.613 122.127 120.400 0.190 0.000 3.071 87 K HA -0.211 4.111 4.320 0.004 0.000 0.265 87 K C 0.477 177.048 176.600 -0.049 0.000 1.060 87 K CA 0.767 57.095 56.287 0.068 0.000 0.767 87 K CB -1.981 30.560 32.500 0.068 0.000 1.241 87 K HN 1.235 nan 8.250 nan 0.000 0.486 88 A N -1.384 121.355 122.820 -0.135 0.000 2.869 88 A HA -0.199 4.123 4.320 0.004 0.000 0.280 88 A C 0.454 177.839 177.584 -0.331 0.000 1.458 88 A CA 1.752 53.466 52.037 -0.537 0.000 0.776 88 A CB -1.580 16.976 19.000 -0.739 0.000 1.028 88 A HN 1.281 nan 8.150 nan 0.000 0.547 89 S N -2.337 113.263 115.700 -0.166 0.000 2.683 89 S HA 0.634 5.106 4.470 0.004 0.000 0.269 89 S C -0.214 174.322 174.600 -0.108 0.000 1.165 89 S CA -0.069 58.007 58.200 -0.207 0.000 0.840 89 S CB 0.293 63.315 63.200 -0.297 0.000 1.169 89 S HN 1.697 nan 8.310 nan 0.000 0.490 90 Y N 0.620 120.877 120.300 -0.072 0.000 2.385 90 Y HA 0.585 5.137 4.550 0.003 0.000 0.346 90 Y C 0.922 176.775 175.900 -0.078 0.000 1.270 90 Y CA -0.536 57.464 58.100 -0.167 0.000 1.472 90 Y CB -1.100 37.214 38.460 -0.244 0.000 1.354 90 Y HN 0.465 nan 8.280 nan 0.000 0.611 91 T N 1.588 116.205 114.554 0.106 0.000 2.926 91 T HA 0.244 4.596 4.350 0.004 0.000 0.307 91 T C 1.394 176.256 174.700 0.270 0.000 1.059 91 T CA 0.589 62.730 62.100 0.068 0.000 1.122 91 T CB 0.623 69.382 68.868 -0.181 0.000 0.972 91 T HN 0.970 nan 8.240 nan 0.000 0.545 92 G N 2.387 111.342 108.800 0.259 0.000 2.421 92 G HA2 -0.163 3.799 3.960 0.004 0.000 0.216 92 G HA3 -0.163 3.799 3.960 0.004 0.000 0.216 92 G C 1.505 176.516 174.900 0.186 0.000 1.171 92 G CA 0.753 45.991 45.100 0.230 0.000 0.775 92 G HN 0.611 nan 8.290 nan 0.000 0.543 93 L N -0.230 121.098 121.223 0.175 0.000 2.042 93 L HA 0.008 4.351 4.340 0.004 0.000 0.210 93 L C 2.455 179.412 176.870 0.144 0.000 1.076 93 L CA 1.847 56.768 54.840 0.135 0.000 0.749 93 L CB -0.717 41.415 42.059 0.122 0.000 0.893 93 L HN 0.228 nan 8.230 nan 0.000 0.432 94 F N 0.672 120.637 119.950 0.025 0.000 2.069 94 F HA -0.174 4.355 4.527 0.003 0.000 0.298 94 F C 1.839 177.713 175.800 0.122 0.000 1.113 94 F CA 1.579 59.604 58.000 0.043 0.000 1.214 94 F CB -0.317 38.667 39.000 -0.026 0.000 0.978 94 F HN 0.074 nan 8.300 nan 0.000 0.474 98 F N 1.891 121.723 119.950 -0.197 0.000 2.367 98 F HA 0.026 4.554 4.527 0.003 0.000 0.298 98 F C 1.948 177.645 175.800 -0.170 0.000 1.094 98 F CA 1.470 59.337 58.000 -0.223 0.000 1.409 98 F CB -0.424 38.464 39.000 -0.188 0.000 1.064 98 F HN -0.059 nan 8.300 nan 0.000 0.528 99 D N 0.188 120.599 120.400 0.019 0.000 2.219 99 D HA -0.084 4.558 4.640 0.004 0.000 0.205 99 D C 2.241 178.520 176.300 -0.035 0.000 0.970 99 D CA 1.117 55.123 54.000 0.011 0.000 0.851 99 D CB -0.174 40.635 40.800 0.014 0.000 0.943 99 D HN 0.286 nan 8.370 nan 0.000 0.488 100 I N 0.299 120.791 120.570 -0.130 0.000 3.226 100 I HA -0.033 4.139 4.170 0.004 0.000 0.277 100 I C 0.785 176.836 176.117 -0.110 0.000 1.243 100 I CA 0.016 61.240 61.300 -0.126 0.000 1.459 100 I CB 0.229 38.067 38.000 -0.269 0.000 1.093 100 I HN -0.149 nan 8.210 nan 0.000 0.453 101 L N 1.303 122.394 121.223 -0.219 0.000 2.439 101 L HA 0.049 4.391 4.340 0.004 0.000 0.269 101 L C 0.251 177.086 176.870 -0.058 0.000 1.179 101 L CA -0.196 54.532 54.840 -0.187 0.000 0.828 101 L CB 0.120 42.041 42.059 -0.230 0.000 1.106 101 L HN 0.076 nan 8.230 nan 0.000 0.467 102 D N 1.018 121.388 120.400 -0.050 0.000 2.378 102 D HA -0.024 4.618 4.640 0.004 0.000 0.238 102 D C 1.231 177.528 176.300 -0.005 0.000 1.180 102 D CA 0.120 54.104 54.000 -0.027 0.000 0.895 102 D CB 1.087 41.865 40.800 -0.037 0.000 1.192 102 D HN 0.586 nan 8.370 nan 0.000 0.438 103 T N 0.356 114.911 114.554 0.003 0.000 2.699 103 T HA -0.190 4.162 4.350 0.004 0.000 0.268 103 T C 1.031 175.716 174.700 -0.024 0.000 1.036 103 T CA 1.461 63.563 62.100 0.003 0.000 1.147 103 T CB -0.091 68.775 68.868 -0.004 0.000 0.862 103 T HN 0.550 nan 8.240 nan 0.000 0.446 104 D N 0.752 121.137 120.400 -0.025 0.000 2.395 104 D HA 0.350 4.993 4.640 0.004 0.000 0.226 104 D C 1.620 177.911 176.300 -0.015 0.000 1.146 104 D CA 0.175 54.159 54.000 -0.028 0.000 0.830 104 D CB 0.008 40.791 40.800 -0.027 0.000 0.958 104 D HN 0.369 nan 8.370 nan 0.000 0.501 105 A N 0.597 123.412 122.820 -0.008 0.000 1.969 105 A HA -0.007 4.316 4.320 0.004 0.000 0.218 105 A C 1.976 179.572 177.584 0.020 0.000 1.169 105 A CA 0.716 52.752 52.037 -0.002 0.000 0.635 105 A CB -0.238 18.752 19.000 -0.017 0.000 0.810 105 A HN 0.349 nan 8.150 nan 0.000 0.445 106 L N -0.372 120.871 121.223 0.034 0.000 3.229 106 L HA 0.131 4.473 4.340 0.004 0.000 0.286 106 L C -0.171 176.715 176.870 0.027 0.000 1.239 106 L CA -0.404 54.467 54.840 0.051 0.000 1.035 106 L CB 0.534 42.654 42.059 0.101 0.000 1.408 106 L HN 0.004 nan 8.230 nan 0.000 0.593 107 T N 1.803 116.359 114.554 0.003 0.000 2.778 107 T HA 0.344 4.697 4.350 0.004 0.000 0.282 107 T C 0.785 175.484 174.700 -0.002 0.000 0.983 107 T CA 1.208 63.302 62.100 -0.011 0.000 1.193 107 T CB 0.236 69.090 68.868 -0.024 0.000 0.938 107 T HN 0.646 nan 8.240 nan 0.000 0.523 111 T N 1.906 116.485 114.554 0.042 0.000 2.909 111 T HA 0.670 5.022 4.350 0.004 0.000 0.299 111 T C -0.482 174.248 174.700 0.049 0.000 1.073 111 T CA -0.522 61.612 62.100 0.056 0.000 0.999 111 T CB 1.367 70.280 68.868 0.075 0.000 1.098 111 T HN 0.241 nan 8.240 nan 0.000 0.477 112 I N 3.286 123.890 120.570 0.056 0.000 2.404 112 I HA 0.506 4.678 4.170 0.004 0.000 0.293 112 I C -0.213 175.946 176.117 0.070 0.000 0.992 112 I CA -1.078 60.252 61.300 0.049 0.000 1.149 112 I CB 1.368 39.389 38.000 0.035 0.000 1.315 112 I HN 0.558 nan 8.210 nan 0.000 0.446 113 I N 3.696 124.308 120.570 0.070 0.000 2.412 113 I HA 0.922 5.095 4.170 0.004 0.000 0.296 113 I C -0.412 175.751 176.117 0.077 0.000 0.987 113 I CA -0.375 60.975 61.300 0.084 0.000 1.180 113 I CB 1.830 39.877 38.000 0.078 0.000 1.340 113 I HN 0.559 nan 8.210 nan 0.000 0.455 114 A N 4.233 127.090 122.820 0.062 0.000 2.515 114 A HA 0.981 5.303 4.320 0.004 0.000 0.298 114 A C -0.909 176.657 177.584 -0.030 0.000 1.059 114 A CA -0.305 51.758 52.037 0.045 0.000 0.698 114 A CB 1.775 20.801 19.000 0.044 0.000 1.289 114 A HN 1.251 nan 8.150 nan 0.000 0.404 115 A N -0.041 122.734 122.820 -0.075 0.000 2.530 115 A HA 1.007 5.329 4.320 0.004 0.000 0.288 115 A C -0.374 176.905 177.584 -0.508 0.000 1.172 115 A CA -0.142 51.760 52.037 -0.224 0.000 0.733 115 A CB 1.577 20.535 19.000 -0.071 0.000 1.320 115 A HN 1.990 nan 8.150 nan 0.000 0.419 116 T N -1.557 112.657 114.554 -0.566 0.000 2.942 116 T HA 0.756 5.108 4.350 0.004 0.000 0.327 116 T C -0.992 173.470 174.700 -0.397 0.000 1.360 116 T CA 0.568 62.310 62.100 -0.597 0.000 1.055 116 T CB 1.250 69.964 68.868 -0.256 0.000 1.261 116 T HN 2.489 nan 8.240 nan 0.000 0.485 117 A N 1.830 124.461 122.820 -0.316 0.000 2.467 117 A HA 0.802 5.125 4.320 0.004 0.000 0.301 117 A C 0.972 178.517 177.584 -0.065 0.000 1.126 117 A CA 0.065 52.068 52.037 -0.056 0.000 0.632 117 A CB 0.029 19.129 19.000 0.166 0.000 1.331 117 A HN 1.236 nan 8.150 nan 0.000 0.482 118 G N 0.249 109.035 108.800 -0.024 0.000 2.556 118 G HA2 0.242 4.205 3.960 0.004 0.000 0.215 118 G HA3 0.242 4.205 3.960 0.004 0.000 0.215 118 G C 1.201 176.067 174.900 -0.057 0.000 1.258 118 G CA 1.920 46.977 45.100 -0.071 0.000 0.811 118 G HN 1.893 nan 8.290 nan 0.000 0.557 119 S N -0.713 114.977 115.700 -0.017 0.000 2.666 119 S HA 0.629 5.102 4.470 0.004 0.000 0.279 119 S C 0.905 175.557 174.600 0.087 0.000 1.149 119 S CA 0.318 58.509 58.200 -0.014 0.000 1.020 119 S CB 1.677 64.836 63.200 -0.067 0.000 1.127 119 S HN 0.864 nan 8.310 nan 0.000 0.537 120 A N -0.179 122.644 122.820 0.006 0.000 2.465 120 A HA 0.260 4.582 4.320 0.004 0.000 0.255 120 A C 1.905 179.347 177.584 -0.237 0.000 1.274 120 A CA -0.004 51.985 52.037 -0.079 0.000 0.920 120 A CB -0.580 18.380 19.000 -0.067 0.000 1.033 120 A HN 0.879 nan 8.150 nan 0.000 0.516 121 R N -0.716 119.669 120.500 -0.191 0.000 2.193 121 R HA -0.105 4.238 4.340 0.004 0.000 0.229 121 R C 0.462 176.664 176.300 -0.163 0.000 1.110 121 R CA 1.854 57.829 56.100 -0.209 0.000 0.988 121 R CB -0.631 29.518 30.300 -0.251 0.000 0.871 121 R HN 0.675 nan 8.270 nan 0.000 0.458 122 H N 0.583 119.543 119.070 -0.184 0.000 2.487 122 H HA 0.157 4.716 4.556 0.004 0.000 0.290 122 H C 1.330 176.390 175.328 -0.448 0.000 1.081 122 H CA -0.005 55.940 56.048 -0.173 0.000 1.116 122 H CB 0.822 30.595 29.762 0.019 0.000 1.560 122 H HN 0.418 nan 8.280 nan 0.000 0.548 123 S N 0.466 115.704 115.700 -0.770 0.000 2.399 123 S HA -0.134 4.338 4.470 0.004 0.000 0.231 123 S C 1.729 176.123 174.600 -0.342 0.000 1.022 123 S CA 0.647 58.142 58.200 -1.174 0.000 0.983 123 S CB -0.289 62.358 63.200 -0.921 0.000 0.803 123 S HN 0.444 nan 8.310 nan 0.000 0.480 124 L N 1.572 122.715 121.223 -0.133 0.000 2.700 124 L HA 0.062 4.404 4.340 0.004 0.000 0.240 124 L C 2.361 179.312 176.870 0.135 0.000 1.162 124 L CA 0.309 55.196 54.840 0.078 0.000 0.874 124 L CB -0.558 41.597 42.059 0.161 0.000 1.001 124 L HN 0.322 nan 8.230 nan 0.000 0.447 125 V N 0.067 120.013 119.914 0.053 0.000 2.515 125 V HA -0.251 3.872 4.120 0.004 0.000 0.250 125 V C 2.218 178.362 176.094 0.084 0.000 1.058 125 V CA 1.431 63.768 62.300 0.061 0.000 1.064 125 V CB 0.060 31.943 31.823 0.101 0.000 0.675 125 V HN 0.371 nan 8.190 nan 0.000 0.461 126 L N -0.138 121.153 121.223 0.113 0.000 1.955 126 L HA -0.155 4.187 4.340 0.004 0.000 0.213 126 L C 2.351 179.235 176.870 0.024 0.000 1.072 126 L CA 2.299 57.197 54.840 0.095 0.000 0.755 126 L CB -0.855 41.276 42.059 0.121 0.000 0.888 126 L HN 0.302 nan 8.230 nan 0.000 0.432 127 D N -1.572 118.804 120.400 -0.039 0.000 2.347 127 D HA -0.101 4.542 4.640 0.004 0.000 0.215 127 D C 1.447 177.516 176.300 -0.386 0.000 0.976 127 D CA 1.022 54.895 54.000 -0.211 0.000 0.884 127 D CB 0.192 40.808 40.800 -0.308 0.000 0.915 127 D HN 0.359 nan 8.370 nan 0.000 0.526 128 Y N -0.531 119.757 120.300 -0.020 0.000 2.467 128 Y HA 0.414 4.966 4.550 0.003 0.000 0.250 128 Y C 1.504 177.365 175.900 -0.065 0.000 1.155 128 Y CA -0.135 57.941 58.100 -0.040 0.000 1.249 128 Y CB 0.821 39.247 38.460 -0.057 0.000 1.146 128 Y HN -0.048 nan 8.280 nan 0.000 0.524 129 A N -1.505 121.337 122.820 0.035 0.000 1.728 129 A HA 0.187 4.509 4.320 0.004 0.000 0.202 129 A C 1.249 178.923 177.584 0.150 0.000 1.758 129 A CA 0.105 52.119 52.037 -0.038 0.000 1.146 129 A CB -0.558 18.262 19.000 -0.302 0.000 1.056 129 A HN 0.151 nan 8.150 nan 0.000 0.539 130 L N 0.540 121.864 121.223 0.169 0.000 2.072 130 L HA 0.108 4.451 4.340 0.004 0.000 0.205 130 L C 2.467 179.396 176.870 0.098 0.000 1.079 130 L CA 1.881 56.840 54.840 0.199 0.000 0.752 130 L CB -0.451 41.688 42.059 0.133 0.000 0.906 130 L HN 0.476 nan 8.230 nan 0.000 0.436 131 R N -0.344 120.187 120.500 0.052 0.000 2.073 131 R HA -0.134 4.208 4.340 0.004 0.000 0.234 131 R C -0.469 175.848 176.300 0.029 0.000 1.134 131 R CA 1.541 57.653 56.100 0.019 0.000 0.952 131 R CB -1.092 29.190 30.300 -0.029 0.000 0.850 131 R HN 0.238 nan 8.270 nan 0.000 0.433 132 P HA -0.136 nan 4.420 nan 0.000 0.220 132 P C 0.927 178.286 177.300 0.098 0.000 1.148 132 P CA 0.752 63.886 63.100 0.057 0.000 0.803 132 P CB 0.033 31.762 31.700 0.048 0.000 0.782 133 L N -0.618 120.666 121.223 0.103 0.000 1.973 133 L HA -0.105 4.238 4.340 0.004 0.000 0.208 133 L C 2.013 178.908 176.870 0.043 0.000 1.073 133 L CA 1.986 56.871 54.840 0.075 0.000 0.746 133 L CB -1.546 40.534 42.059 0.035 0.000 0.891 133 L HN -0.126 nan 8.230 nan 0.000 0.433 134 L N -0.681 120.534 121.223 -0.015 0.000 2.187 134 L HA -0.160 4.182 4.340 0.004 0.000 0.213 134 L C 2.528 179.423 176.870 0.042 0.000 1.100 134 L CA 1.481 56.318 54.840 -0.006 0.000 0.765 134 L CB -1.437 40.621 42.059 -0.002 0.000 0.904 134 L HN 0.375 nan 8.230 nan 0.000 0.437 135 S N -1.633 114.102 115.700 0.059 0.000 2.371 135 S HA -0.113 4.359 4.470 0.004 0.000 0.224 135 S C 0.955 175.599 174.600 0.073 0.000 1.029 135 S CA 0.151 58.383 58.200 0.054 0.000 0.978 135 S CB -0.186 63.044 63.200 0.051 0.000 0.833 135 S HN 0.342 nan 8.310 nan 0.000 0.466 139 A N 1.131 123.956 122.820 0.007 0.000 2.354 139 A HA 0.466 4.788 4.320 0.004 0.000 0.269 139 A C 0.306 177.901 177.584 0.018 0.000 1.109 139 A CA -0.318 51.733 52.037 0.023 0.000 0.800 139 A CB 0.981 20.009 19.000 0.046 0.000 1.045 139 A HN 0.107 nan 8.150 nan 0.000 0.489 140 V N 4.371 124.295 119.914 0.018 0.000 2.368 140 V HA 0.482 4.604 4.120 0.004 0.000 0.266 140 V C -0.344 175.762 176.094 0.020 0.000 1.045 140 V CA -0.263 62.045 62.300 0.014 0.000 0.899 140 V CB 0.447 32.276 31.823 0.010 0.000 1.006 140 V HN 0.579 nan 8.190 nan 0.000 0.470 141 V N 7.939 127.865 119.914 0.020 0.000 2.406 141 V HA 0.301 4.423 4.120 0.004 0.000 0.272 141 V C 0.558 176.663 176.094 0.018 0.000 1.043 141 V CA -0.171 62.144 62.300 0.024 0.000 0.915 141 V CB 1.337 33.175 31.823 0.025 0.000 0.988 141 V HN 0.986 nan 8.190 nan 0.000 0.466 142 V N 4.074 124.000 119.914 0.020 0.000 2.901 142 V HA 0.113 4.236 4.120 0.004 0.000 0.307 142 V C -1.277 174.825 176.094 0.014 0.000 1.084 142 V CA -0.561 61.748 62.300 0.014 0.000 1.184 142 V CB -0.051 31.780 31.823 0.013 0.000 0.941 142 V HN 0.682 nan 8.190 nan 0.000 0.493 143 P HA -0.059 nan 4.420 nan 0.000 0.217 143 P C 0.661 177.970 177.300 0.015 0.000 1.148 143 P CA 1.371 64.476 63.100 0.008 0.000 0.828 143 P CB -0.117 31.586 31.700 0.005 0.000 0.783 144 T N 0.903 115.468 114.554 0.018 0.000 2.863 144 T HA 0.404 4.756 4.350 0.004 0.000 0.299 144 T C 0.740 175.464 174.700 0.040 0.000 0.973 144 T CA -0.445 61.671 62.100 0.027 0.000 0.994 144 T CB 0.240 69.118 68.868 0.016 0.000 0.961 144 T HN -0.017 nan 8.240 nan 0.000 0.552 145 G N 1.729 110.565 108.800 0.059 0.000 2.444 145 G HA2 0.483 4.445 3.960 0.004 0.000 0.268 145 G HA3 0.483 4.445 3.960 0.004 0.000 0.268 145 G C -0.506 174.469 174.900 0.125 0.000 1.203 145 G CA -0.475 44.676 45.100 0.084 0.000 0.835 145 G HN 0.585 nan 8.290 nan 0.000 0.543 146 V N 2.211 122.208 119.914 0.139 0.000 2.313 146 V HA 0.296 4.419 4.120 0.004 0.000 0.278 146 V C -0.886 175.379 176.094 0.285 0.000 1.017 146 V CA -0.596 61.822 62.300 0.196 0.000 0.823 146 V CB 0.818 32.694 31.823 0.088 0.000 1.010 146 V HN 0.606 nan 8.190 nan 0.000 0.443 147 F N 4.708 124.800 119.950 0.237 0.000 2.332 147 F HA 0.716 5.245 4.527 0.003 0.000 0.368 147 F C 0.638 176.558 175.800 0.199 0.000 1.110 147 F CA -0.629 57.479 58.000 0.179 0.000 1.087 147 F CB 0.816 39.879 39.000 0.106 0.000 1.235 147 F HN 0.530 nan 8.300 nan 0.000 0.470 148 A N 5.482 128.233 122.820 -0.116 0.000 2.343 148 A HA 0.653 4.975 4.320 0.004 0.000 0.305 148 A C -0.137 177.284 177.584 -0.271 0.000 1.308 148 A CA -0.175 51.823 52.037 -0.065 0.000 0.949 148 A CB -0.408 18.771 19.000 0.298 0.000 1.148 148 A HN 0.939 nan 8.150 nan 0.000 0.545 149 A N 3.320 126.028 122.820 -0.187 0.000 2.366 149 A HA 0.492 4.814 4.320 0.004 0.000 0.322 149 A C 1.197 178.451 177.584 -0.549 0.000 1.397 149 A CA -0.132 51.801 52.037 -0.174 0.000 0.984 149 A CB -0.289 18.724 19.000 0.021 0.000 1.149 149 A HN 0.774 nan 8.150 nan 0.000 0.540 150 T N 1.369 115.462 114.554 -0.768 0.000 2.803 150 T HA -0.159 4.193 4.350 0.004 0.000 0.269 150 T C 1.441 175.637 174.700 -0.839 0.000 1.052 150 T CA 2.135 63.450 62.100 -1.308 0.000 1.136 150 T CB -0.112 68.345 68.868 -0.684 0.000 0.864 150 T HN 0.819 nan 8.240 nan 0.000 0.467 151 E N 0.730 120.675 120.200 -0.425 0.000 2.338 151 E HA -0.089 4.263 4.350 0.004 0.000 0.197 151 E C 0.453 176.961 176.600 -0.153 0.000 1.007 151 E CA 0.669 56.932 56.400 -0.227 0.000 0.849 151 E CB 0.098 29.715 29.700 -0.138 0.000 0.774 151 E HN 0.443 nan 8.360 nan 0.000 0.506 152 D N -0.227 120.078 120.400 -0.158 0.000 2.643 152 D HA 0.089 4.731 4.640 0.004 0.000 0.244 152 D C -0.548 175.890 176.300 0.229 0.000 1.257 152 D CA -0.039 53.967 54.000 0.010 0.000 0.831 152 D CB 0.024 40.825 40.800 0.001 0.000 1.043 152 D HN -0.053 nan 8.370 nan 0.000 0.488 153 F N 1.298 121.210 119.950 -0.064 0.000 2.377 153 F HA 0.579 5.108 4.527 0.004 0.000 0.328 153 F C 1.465 177.270 175.800 0.008 0.000 1.094 153 F CA -0.964 57.024 58.000 -0.020 0.000 1.093 153 F CB 0.935 39.933 39.000 -0.005 0.000 1.214 153 F HN 0.119 nan 8.300 nan 0.000 0.518 154 G N 0.668 109.585 108.800 0.194 0.000 2.777 154 G HA2 0.472 4.434 3.960 0.004 0.000 0.686 154 G HA3 0.472 4.434 3.960 0.004 0.000 0.686 154 G C -0.141 174.810 174.900 0.085 0.000 1.177 154 G CA -0.129 45.039 45.100 0.113 0.000 0.775 154 G HN 1.842 nan 8.290 nan 0.000 0.613 155 G N 1.928 110.764 108.800 0.059 0.000 2.741 155 G HA2 0.149 4.111 3.960 0.004 0.000 0.222 155 G HA3 0.149 4.111 3.960 0.004 0.000 0.222 155 G C -0.724 174.206 174.900 0.050 0.000 1.364 155 G CA 0.479 45.608 45.100 0.048 0.000 0.866 155 G HN 1.258 nan 8.290 nan 0.000 0.555 156 P HA -0.047 nan 4.420 nan 0.000 0.217 156 P C 1.642 178.979 177.300 0.061 0.000 1.151 156 P CA 1.889 65.016 63.100 0.044 0.000 0.849 156 P CB 0.017 31.738 31.700 0.036 0.000 0.787 157 E N -1.010 119.232 120.200 0.071 0.000 2.051 157 E HA -0.112 4.240 4.350 0.004 0.000 0.192 157 E C 2.278 178.960 176.600 0.136 0.000 0.991 157 E CA 1.268 57.725 56.400 0.094 0.000 0.799 157 E CB -0.799 28.951 29.700 0.084 0.000 0.748 157 E HN 0.248 nan 8.360 nan 0.000 0.449 158 G N 1.002 109.876 108.800 0.123 0.000 2.418 158 G HA2 -0.243 3.719 3.960 0.004 0.000 0.217 158 G HA3 -0.243 3.719 3.960 0.004 0.000 0.217 158 G C 1.662 176.621 174.900 0.098 0.000 1.158 158 G CA 0.890 46.063 45.100 0.123 0.000 0.771 158 G HN 0.344 nan 8.290 nan 0.000 0.545 159 A N 0.552 123.410 122.820 0.064 0.000 1.877 159 A HA -0.026 4.297 4.320 0.004 0.000 0.216 159 A C 2.242 179.851 177.584 0.042 0.000 1.186 159 A CA 1.931 53.988 52.037 0.034 0.000 0.620 159 A CB -0.350 18.666 19.000 0.027 0.000 0.822 159 A HN 0.268 nan 8.150 nan 0.000 0.443 160 E N -1.040 119.206 120.200 0.076 0.000 2.077 160 E HA -0.157 4.195 4.350 0.004 0.000 0.193 160 E C 1.749 178.422 176.600 0.122 0.000 0.989 160 E CA 0.998 57.450 56.400 0.085 0.000 0.800 160 E CB -0.420 29.339 29.700 0.098 0.000 0.746 160 E HN 0.624 nan 8.360 nan 0.000 0.452 161 F N 2.610 122.555 119.950 -0.009 0.000 2.075 161 F HA -0.138 4.391 4.527 0.003 0.000 0.297 161 F C 1.865 177.632 175.800 -0.055 0.000 1.113 161 F CA 1.264 59.252 58.000 -0.020 0.000 1.218 161 F CB -0.457 38.521 39.000 -0.037 0.000 0.984 161 F HN -0.018 nan 8.300 nan 0.000 0.472 162 N N 0.596 119.193 118.700 -0.171 0.000 2.272 162 N HA -0.187 4.556 4.740 0.004 0.000 0.185 162 N C 1.789 177.179 175.510 -0.200 0.000 1.014 162 N CA 1.047 53.938 53.050 -0.265 0.000 0.870 162 N CB -0.317 38.086 38.487 -0.140 0.000 0.975 162 N HN 0.249 nan 8.380 nan 0.000 0.433 163 K N 1.269 121.599 120.400 -0.116 0.000 2.116 163 K HA 0.063 4.386 4.320 0.004 0.000 0.203 163 K C 1.974 178.519 176.600 -0.092 0.000 1.052 163 K CA 0.662 56.903 56.287 -0.076 0.000 0.952 163 K CB 0.020 32.504 32.500 -0.027 0.000 0.729 163 K HN 0.021 nan 8.250 nan 0.000 0.446 164 R N 0.134 120.568 120.500 -0.111 0.000 2.115 164 R HA 0.036 4.378 4.340 0.004 0.000 0.226 164 R C 1.979 178.179 176.300 -0.166 0.000 1.100 164 R CA 1.079 57.123 56.100 -0.095 0.000 0.980 164 R CB -0.148 30.137 30.300 -0.023 0.000 0.875 164 R HN 0.207 nan 8.270 nan 0.000 0.445 165 I N 0.742 121.128 120.570 -0.308 0.000 2.286 165 I HA -0.238 3.934 4.170 0.004 0.000 0.248 165 I C 2.500 178.519 176.117 -0.162 0.000 1.115 165 I CA 1.192 62.317 61.300 -0.291 0.000 1.392 165 I CB -0.390 37.370 38.000 -0.400 0.000 1.065 165 I HN 0.273 nan 8.210 nan 0.000 0.418 166 A N 0.815 123.552 122.820 -0.140 0.000 1.877 166 A HA -0.259 4.063 4.320 0.004 0.000 0.216 166 A C 2.460 180.007 177.584 -0.062 0.000 1.186 166 A CA 1.772 53.757 52.037 -0.088 0.000 0.620 166 A CB -0.672 18.283 19.000 -0.075 0.000 0.822 166 A HN 0.332 nan 8.150 nan 0.000 0.443 167 R N -0.411 120.055 120.500 -0.056 0.000 2.083 167 R HA -0.137 4.205 4.340 0.004 0.000 0.237 167 R C 2.363 178.646 176.300 -0.029 0.000 1.137 167 R CA 1.567 57.647 56.100 -0.034 0.000 0.951 167 R CB -0.476 29.810 30.300 -0.024 0.000 0.851 167 R HN 0.444 nan 8.270 nan 0.000 0.434 168 A N 0.836 123.634 122.820 -0.036 0.000 1.883 168 A HA -0.173 4.149 4.320 0.004 0.000 0.217 168 A C 2.393 179.963 177.584 -0.023 0.000 1.186 168 A CA 1.990 54.012 52.037 -0.024 0.000 0.624 168 A CB -0.936 18.047 19.000 -0.029 0.000 0.822 168 A HN 0.568 nan 8.150 nan 0.000 0.444 169 A N -0.664 122.133 122.820 -0.037 0.000 1.940 169 A HA 0.099 4.421 4.320 0.004 0.000 0.219 169 A C 2.412 179.983 177.584 -0.022 0.000 1.176 169 A CA 2.034 54.052 52.037 -0.031 0.000 0.631 169 A CB -1.386 17.588 19.000 -0.043 0.000 0.814 169 A HN 0.770 nan 8.150 nan 0.000 0.446 170 G N -0.574 108.211 108.800 -0.023 0.000 2.421 170 G HA2 -0.208 3.754 3.960 0.004 0.000 0.216 170 G HA3 -0.208 3.754 3.960 0.004 0.000 0.216 170 G C 1.418 176.312 174.900 -0.011 0.000 1.171 170 G CA 1.012 46.102 45.100 -0.017 0.000 0.775 170 G HN 0.632 nan 8.290 nan 0.000 0.543 171 E N -0.433 119.762 120.200 -0.009 0.000 2.058 171 E HA -0.138 4.214 4.350 0.004 0.000 0.194 171 E C 2.369 178.968 176.600 -0.001 0.000 0.997 171 E CA 1.006 57.404 56.400 -0.004 0.000 0.801 171 E CB -0.189 29.510 29.700 -0.001 0.000 0.746 171 E HN 0.332 nan 8.360 nan 0.000 0.450 172 L N 0.664 121.887 121.223 -0.000 0.000 2.027 172 L HA -0.069 4.274 4.340 0.004 0.000 0.206 172 L C 2.174 179.045 176.870 0.002 0.000 1.074 172 L CA 1.940 56.783 54.840 0.004 0.000 0.745 172 L CB -0.707 41.355 42.059 0.006 0.000 0.898 172 L HN 0.065 nan 8.230 nan 0.000 0.433 173 A N -1.153 121.665 122.820 -0.003 0.000 1.892 173 A HA -0.267 4.056 4.320 0.004 0.000 0.218 173 A C 2.397 179.979 177.584 -0.002 0.000 1.188 173 A CA 2.361 54.396 52.037 -0.004 0.000 0.631 173 A CB -1.175 17.820 19.000 -0.008 0.000 0.822 173 A HN 0.549 nan 8.150 nan 0.000 0.447 174 S N -0.530 115.169 115.700 -0.003 0.000 2.359 174 S HA -0.149 4.323 4.470 0.004 0.000 0.224 174 S C 1.760 176.360 174.600 0.000 0.000 1.035 174 S CA 1.581 59.780 58.200 -0.002 0.000 1.018 174 S CB -0.400 62.799 63.200 -0.002 0.000 0.876 174 S HN 0.361 nan 8.310 nan 0.000 0.448 175 L N 1.151 122.375 121.223 0.002 0.000 2.201 175 L HA 0.070 4.412 4.340 0.004 0.000 0.212 175 L C 1.918 178.791 176.870 0.005 0.000 1.105 175 L CA 1.264 56.107 54.840 0.004 0.000 0.775 175 L CB -0.720 41.343 42.059 0.006 0.000 0.913 175 L HN 0.334 nan 8.230 nan 0.000 0.440 176 I N -1.269 119.304 120.570 0.004 0.000 2.333 176 I HA -0.196 3.976 4.170 0.004 0.000 0.246 176 I C 2.270 178.389 176.117 0.003 0.000 1.106 176 I CA 1.169 62.472 61.300 0.005 0.000 1.411 176 I CB -0.271 37.732 38.000 0.005 0.000 1.082 176 I HN 0.184 nan 8.210 nan 0.000 0.420 177 V N -1.141 118.774 119.914 0.001 0.000 2.809 177 V HA -0.174 3.948 4.120 0.004 0.000 0.256 177 V C 2.118 178.212 176.094 0.000 0.000 1.080 177 V CA 1.742 64.042 62.300 0.000 0.000 1.102 177 V CB -0.788 31.034 31.823 -0.001 0.000 0.705 177 V HN 0.558 nan 8.190 nan 0.000 0.475 178 E N 0.909 121.109 120.200 0.001 0.000 2.347 178 E HA -0.105 4.247 4.350 0.004 0.000 0.196 178 E C 0.837 177.437 176.600 0.001 0.000 1.008 178 E CA 0.161 56.561 56.400 0.001 0.000 0.852 178 E CB -0.069 29.631 29.700 0.001 0.000 0.783 178 E HN 0.842 nan 8.360 nan 0.000 0.505 179 E N 1.137 121.338 120.200 0.002 0.000 2.392 179 E HA 0.070 4.422 4.350 0.004 0.000 0.264 179 E C -0.548 176.052 176.600 0.001 0.000 1.024 179 E CA -0.184 56.217 56.400 0.002 0.000 0.903 179 E CB 1.428 31.130 29.700 0.003 0.000 0.963 179 E HN -0.005 nan 8.360 nan 0.000 0.432 180 S N 0.000 115.700 115.700 0.001 0.000 2.498 180 S HA 0.000 4.472 4.470 0.004 0.000 0.327 180 S CA 0.000 58.200 58.200 0.000 0.000 1.107 180 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517