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 1y7p_1_A DATA FIRST_RESID 2 DATA SEQUENCE LRGLRIIAEN KIGVLRDLTT IIAXXXXNIT FAQTFLIKHG EHEGKALIYF DATA SEQUENCE EIEGGDFEKI LERVKTFDYI IEIEEEESFE RVFGKRVIIL GGGALVSQVA DATA SEQUENCE IGAISEADRH NLRGERISVD TMPVVGEEEI AEAVKAVSRL HRAEVLVLAG DATA SEQUENCE GIMGGKITEE VKKLRKSGIR VISLSMFGSV PDVADVVISD PVMAGTLAVM DATA SEQUENCE HISEKAKFDL DRVKGR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.783 176.870 -0.145 0.000 1.165 2 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 2 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 3 R N 2.374 122.737 120.500 -0.228 0.000 2.651 3 R HA 0.670 5.011 4.340 0.001 0.000 0.278 3 R C -0.164 175.942 176.300 -0.323 0.000 1.010 3 R CA -0.587 55.282 56.100 -0.384 0.000 0.896 3 R CB 2.184 31.989 30.300 -0.825 0.000 1.211 3 R HN 0.772 nan 8.270 nan 0.000 0.456 4 G N 1.246 109.929 108.800 -0.194 0.000 2.395 4 G HA2 0.491 4.451 3.960 0.001 0.000 0.283 4 G HA3 0.491 4.451 3.960 0.001 0.000 0.283 4 G C -1.034 173.907 174.900 0.069 0.000 1.178 4 G CA -0.273 44.793 45.100 -0.056 0.000 0.837 4 G HN 0.314 nan 8.290 nan 0.000 0.518 5 L N 1.902 123.145 121.223 0.034 0.000 2.518 5 L HA 0.471 4.812 4.340 0.001 0.000 0.262 5 L C 0.057 177.083 176.870 0.260 0.000 0.982 5 L CA -0.676 54.334 54.840 0.283 0.000 0.873 5 L CB 1.465 43.789 42.059 0.443 0.000 1.198 5 L HN 0.554 nan 8.230 nan 0.000 0.427 6 R N 4.707 125.401 120.500 0.323 0.000 2.357 6 R HA 0.738 5.079 4.340 0.001 0.000 0.296 6 R C -1.173 175.205 176.300 0.129 0.000 1.052 6 R CA -0.305 55.960 56.100 0.275 0.000 0.988 6 R CB 0.776 31.188 30.300 0.187 0.000 1.025 6 R HN 0.707 nan 8.270 nan 0.000 0.469 7 I N 5.102 125.708 120.570 0.059 0.000 2.752 7 I HA 0.349 4.520 4.170 0.001 0.000 0.295 7 I C -0.795 175.287 176.117 -0.058 0.000 1.219 7 I CA -0.776 60.526 61.300 0.003 0.000 1.030 7 I CB 2.503 40.506 38.000 0.005 0.000 1.259 7 I HN 0.510 nan 8.210 nan 0.000 0.423 8 I N 4.465 124.995 120.570 -0.067 0.000 2.509 8 I HA 0.831 5.002 4.170 0.001 0.000 0.293 8 I C -0.179 175.874 176.117 -0.107 0.000 1.020 8 I CA -0.332 60.889 61.300 -0.130 0.000 1.088 8 I CB 1.998 39.880 38.000 -0.197 0.000 1.267 8 I HN 0.674 nan 8.210 nan 0.000 0.430 9 A N 4.503 127.263 122.820 -0.101 0.000 2.568 9 A HA 0.601 4.922 4.320 0.001 0.000 0.291 9 A C -1.254 176.302 177.584 -0.045 0.000 1.159 9 A CA -0.737 51.289 52.037 -0.017 0.000 0.679 9 A CB 1.152 20.196 19.000 0.074 0.000 1.285 9 A HN 0.669 nan 8.150 nan 0.000 0.428 10 E N 1.023 121.228 120.200 0.008 0.000 2.344 10 E HA 0.068 4.419 4.350 0.001 0.000 0.270 10 E C -0.146 176.397 176.600 -0.095 0.000 1.021 10 E CA -0.189 56.197 56.400 -0.023 0.000 0.887 10 E CB 0.581 30.303 29.700 0.037 0.000 0.997 10 E HN 0.555 nan 8.360 nan 0.000 0.429 11 N N 3.859 122.515 118.700 -0.073 0.000 2.543 11 N HA -0.045 4.696 4.740 0.001 0.000 0.289 11 N C -0.915 174.538 175.510 -0.094 0.000 1.223 11 N CA 0.162 53.161 53.050 -0.085 0.000 1.080 11 N CB 0.114 38.572 38.487 -0.050 0.000 1.450 11 N HN 0.261 nan 8.380 nan 0.000 0.501 12 K N 2.049 122.356 120.400 -0.156 0.000 2.350 12 K HA 0.473 4.794 4.320 0.001 0.000 0.241 12 K C -0.251 176.254 176.600 -0.159 0.000 0.994 12 K CA -0.822 55.375 56.287 -0.150 0.000 0.839 12 K CB 1.999 34.383 32.500 -0.192 0.000 1.244 12 K HN 0.202 nan 8.250 nan 0.000 0.443 13 I N 0.982 121.487 120.570 -0.108 0.000 2.581 13 I HA 0.101 4.272 4.170 0.001 0.000 0.288 13 I C 1.291 177.349 176.117 -0.098 0.000 1.047 13 I CA 0.666 61.915 61.300 -0.086 0.000 1.374 13 I CB 0.913 38.885 38.000 -0.047 0.000 1.423 13 I HN 1.021 nan 8.210 nan 0.000 0.549 14 G N 3.467 112.219 108.800 -0.080 0.000 2.267 14 G HA2 -0.291 3.669 3.960 0.001 0.000 0.257 14 G HA3 -0.291 3.669 3.960 0.001 0.000 0.257 14 G C 0.851 175.689 174.900 -0.102 0.000 0.998 14 G CA 0.499 45.564 45.100 -0.058 0.000 0.620 14 G HN 0.448 nan 8.290 nan 0.000 0.529 15 V N 0.493 120.261 119.914 -0.244 0.000 2.324 15 V HA -0.206 3.914 4.120 0.001 0.000 0.250 15 V C 2.721 178.698 176.094 -0.194 0.000 1.060 15 V CA 2.518 64.554 62.300 -0.441 0.000 1.042 15 V CB -0.495 30.925 31.823 -0.671 0.000 0.650 15 V HN 0.464 nan 8.190 nan 0.000 0.450 16 L N 0.144 121.295 121.223 -0.120 0.000 2.027 16 L HA -0.113 4.227 4.340 0.001 0.000 0.206 16 L C 2.612 179.478 176.870 -0.007 0.000 1.074 16 L CA 2.051 56.875 54.840 -0.026 0.000 0.745 16 L CB -0.881 41.169 42.059 -0.015 0.000 0.898 16 L HN 0.233 nan 8.230 nan 0.000 0.433 17 R N -0.436 120.051 120.500 -0.023 0.000 2.117 17 R HA -0.195 4.145 4.340 0.001 0.000 0.243 17 R C 1.719 178.012 176.300 -0.013 0.000 1.143 17 R CA 1.993 58.086 56.100 -0.013 0.000 0.968 17 R CB -0.457 29.839 30.300 -0.006 0.000 0.863 17 R HN 0.476 nan 8.270 nan 0.000 0.444 18 D N 0.650 121.045 120.400 -0.009 0.000 2.144 18 D HA -0.142 4.498 4.640 0.001 0.000 0.200 18 D C 2.090 178.321 176.300 -0.116 0.000 0.978 18 D CA 1.078 55.078 54.000 -0.000 0.000 0.833 18 D CB -0.143 40.697 40.800 0.067 0.000 0.961 18 D HN 0.320 nan 8.370 nan 0.000 0.470 19 L N 0.900 122.039 121.223 -0.139 0.000 2.027 19 L HA -0.108 4.232 4.340 0.001 0.000 0.206 19 L C 2.579 179.339 176.870 -0.184 0.000 1.074 19 L CA 1.545 56.297 54.840 -0.147 0.000 0.745 19 L CB -0.947 41.128 42.059 0.027 0.000 0.898 19 L HN 0.093 nan 8.230 nan 0.000 0.433 20 T N -5.056 109.418 114.554 -0.133 0.000 3.113 20 T HA -0.059 4.292 4.350 0.001 0.000 0.263 20 T C 1.526 176.145 174.700 -0.134 0.000 1.143 20 T CA 1.179 63.169 62.100 -0.182 0.000 1.090 20 T CB -0.254 68.564 68.868 -0.084 0.000 0.922 20 T HN 0.201 nan 8.240 nan 0.000 0.521 21 T N 1.545 116.044 114.554 -0.092 0.000 3.004 21 T HA 0.340 4.691 4.350 0.001 0.000 0.243 21 T C 1.829 176.499 174.700 -0.050 0.000 1.020 21 T CA 0.154 62.224 62.100 -0.050 0.000 1.145 21 T CB -0.179 68.686 68.868 -0.006 0.000 0.876 21 T HN 0.319 nan 8.240 nan 0.000 0.449 22 I N 1.462 121.999 120.570 -0.055 0.000 2.423 22 I HA -0.063 4.108 4.170 0.001 0.000 0.254 22 I C 0.954 177.026 176.117 -0.074 0.000 1.151 22 I CA 1.244 62.522 61.300 -0.038 0.000 1.421 22 I CB -0.374 37.605 38.000 -0.034 0.000 1.079 22 I HN 0.228 nan 8.210 nan 0.000 0.431 23 I N 1.424 121.916 120.570 -0.129 0.000 3.425 23 I HA 0.161 4.331 4.170 0.001 0.000 0.298 23 I C 0.560 176.618 176.117 -0.097 0.000 1.278 23 I CA -0.233 60.981 61.300 -0.144 0.000 1.475 23 I CB -0.719 37.122 38.000 -0.265 0.000 1.283 23 I HN 0.110 nan 8.210 nan 0.000 0.540 30 I N 3.296 123.845 120.570 -0.035 0.000 2.406 30 I HA 0.078 4.248 4.170 0.001 0.000 0.293 30 I C 1.016 177.158 176.117 0.042 0.000 1.101 30 I CA 0.152 61.445 61.300 -0.013 0.000 1.334 30 I CB 0.572 38.535 38.000 -0.062 0.000 1.421 30 I HN 0.610 nan 8.210 nan 0.000 0.513 31 T N 5.754 120.359 114.554 0.085 0.000 2.937 31 T HA 0.037 4.388 4.350 0.001 0.000 0.260 31 T C 0.058 174.889 174.700 0.219 0.000 1.051 31 T CA 0.961 63.140 62.100 0.132 0.000 1.141 31 T CB 0.067 69.016 68.868 0.137 0.000 0.879 31 T HN 0.382 nan 8.240 nan 0.000 0.459 32 F N 0.811 120.801 119.950 0.066 0.000 2.588 32 F HA 0.671 5.198 4.527 0.001 0.000 0.310 32 F C -1.577 174.283 175.800 0.101 0.000 1.082 32 F CA -1.394 56.641 58.000 0.059 0.000 0.929 32 F CB 1.433 40.476 39.000 0.072 0.000 1.254 32 F HN 0.011 nan 8.300 nan 0.000 0.455 33 A N 4.777 127.021 122.820 -0.959 0.000 2.540 33 A HA 0.661 4.981 4.320 0.001 0.000 0.297 33 A C -1.851 175.235 177.584 -0.830 0.000 1.056 33 A CA -0.535 51.147 52.037 -0.593 0.000 0.700 33 A CB 1.855 20.853 19.000 -0.004 0.000 1.280 33 A HN 0.848 nan 8.150 nan 0.000 0.398 34 Q N 0.523 120.026 119.800 -0.495 0.000 2.391 34 Q HA 0.740 5.081 4.340 0.001 0.000 0.279 34 Q C -1.677 174.236 176.000 -0.145 0.000 1.028 34 Q CA -0.373 55.305 55.803 -0.210 0.000 0.836 34 Q CB 2.457 31.255 28.738 0.101 0.000 1.414 34 Q HN 0.738 nan 8.270 nan 0.000 0.397 35 T N 3.055 117.577 114.554 -0.053 0.000 2.982 35 T HA 0.724 5.075 4.350 0.001 0.000 0.321 35 T C -1.697 173.040 174.700 0.062 0.000 1.229 35 T CA -0.424 61.605 62.100 -0.119 0.000 1.044 35 T CB 0.716 69.484 68.868 -0.167 0.000 1.184 35 T HN 0.496 nan 8.240 nan 0.000 0.477 36 F N 0.501 120.425 119.950 -0.043 0.000 2.741 36 F HA 0.736 5.263 4.527 0.001 0.000 0.311 36 F C -2.251 173.530 175.800 -0.030 0.000 1.149 36 F CA -1.640 56.340 58.000 -0.034 0.000 0.930 36 F CB 0.795 39.782 39.000 -0.021 0.000 1.312 36 F HN 0.373 nan 8.300 nan 0.000 0.450 37 L N 3.303 124.658 121.223 0.221 0.000 2.290 37 L HA 0.435 4.775 4.340 0.001 0.000 0.284 37 L C 0.038 177.033 176.870 0.209 0.000 1.078 37 L CA -0.731 54.175 54.840 0.108 0.000 0.815 37 L CB 1.072 43.166 42.059 0.060 0.000 1.162 37 L HN 0.539 nan 8.230 nan 0.000 0.435 38 I N 3.973 124.612 120.570 0.115 0.000 2.668 38 I HA -0.075 4.095 4.170 0.001 0.000 0.285 38 I C 1.272 177.432 176.117 0.071 0.000 1.168 38 I CA 0.423 61.815 61.300 0.152 0.000 1.424 38 I CB 0.467 38.539 38.000 0.120 0.000 1.377 38 I HN 0.718 nan 8.210 nan 0.000 0.560 39 K N 4.483 124.877 120.400 -0.010 0.000 2.323 39 K HA 0.098 4.418 4.320 0.001 0.000 0.197 39 K C 0.370 176.785 176.600 -0.309 0.000 1.043 39 K CA 0.517 56.675 56.287 -0.216 0.000 0.997 39 K CB 0.346 32.605 32.500 -0.402 0.000 0.807 39 K HN 0.580 nan 8.250 nan 0.000 0.497 40 H N -1.755 117.360 119.070 0.074 0.000 3.048 40 H HA 0.390 4.946 4.556 0.001 0.000 0.296 40 H C 0.410 175.771 175.328 0.055 0.000 1.508 40 H CA -0.015 56.065 56.048 0.053 0.000 1.250 40 H CB 0.781 30.567 29.762 0.040 0.000 1.896 40 H HN 0.248 nan 8.280 nan 0.000 0.604 41 G N 0.337 109.251 108.800 0.190 0.000 2.698 41 G HA2 -0.279 3.682 3.960 0.001 0.000 0.233 41 G HA3 -0.279 3.682 3.960 0.001 0.000 0.233 41 G C 1.054 175.976 174.900 0.038 0.000 1.352 41 G CA 0.589 45.740 45.100 0.085 0.000 0.879 41 G HN 0.819 nan 8.290 nan 0.000 0.567 42 E N -1.137 119.032 120.200 -0.051 0.000 2.204 42 E HA -0.136 4.215 4.350 0.001 0.000 0.195 42 E C 1.322 177.865 176.600 -0.096 0.000 0.990 42 E CA 1.770 58.089 56.400 -0.135 0.000 0.821 42 E CB -0.141 29.381 29.700 -0.297 0.000 0.750 42 E HN 0.784 nan 8.360 nan 0.000 0.477 43 H N 0.621 119.721 119.070 0.050 0.000 2.481 43 H HA 0.203 4.759 4.556 0.001 0.000 0.273 43 H C -0.684 174.669 175.328 0.040 0.000 1.145 43 H CA -0.578 55.493 56.048 0.039 0.000 0.964 43 H CB 0.428 30.209 29.762 0.031 0.000 1.722 43 H HN 0.190 nan 8.280 nan 0.000 0.573 44 E N 0.691 120.980 120.200 0.148 0.000 2.366 44 E HA 0.155 4.505 4.350 0.001 0.000 0.266 44 E C 0.842 177.488 176.600 0.077 0.000 1.015 44 E CA 0.630 57.092 56.400 0.102 0.000 0.906 44 E CB 0.387 30.145 29.700 0.097 0.000 0.979 44 E HN 0.690 nan 8.360 nan 0.000 0.443 45 G N 3.874 112.705 108.800 0.053 0.000 2.176 45 G HA2 -0.259 3.702 3.960 0.001 0.000 0.232 45 G HA3 -0.259 3.702 3.960 0.001 0.000 0.232 45 G C 0.226 175.137 174.900 0.018 0.000 0.986 45 G CA 0.275 45.394 45.100 0.032 0.000 0.643 45 G HN 0.546 nan 8.290 nan 0.000 0.522 46 K N 0.386 120.798 120.400 0.019 0.000 2.168 46 K HA 0.793 5.113 4.320 0.001 0.000 0.239 46 K C 0.309 176.873 176.600 -0.061 0.000 0.999 46 K CA 0.032 56.302 56.287 -0.027 0.000 0.900 46 K CB 1.410 33.877 32.500 -0.055 0.000 1.111 46 K HN 0.503 nan 8.250 nan 0.000 0.452 47 A N 2.229 124.985 122.820 -0.107 0.000 2.292 47 A HA 0.364 4.685 4.320 0.001 0.000 0.319 47 A C -1.131 176.308 177.584 -0.240 0.000 1.206 47 A CA -0.640 51.300 52.037 -0.163 0.000 0.835 47 A CB 0.518 19.429 19.000 -0.148 0.000 1.164 47 A HN 0.557 nan 8.150 nan 0.000 0.505 48 L N 4.731 125.700 121.223 -0.423 0.000 2.257 48 L HA 0.547 4.888 4.340 0.001 0.000 0.290 48 L C -1.072 175.516 176.870 -0.470 0.000 1.044 48 L CA -0.072 54.466 54.840 -0.503 0.000 0.810 48 L CB 0.157 41.683 42.059 -0.889 0.000 1.193 48 L HN 0.627 nan 8.230 nan 0.000 0.425 49 I N 6.437 126.835 120.570 -0.287 0.000 2.382 49 I HA 0.244 4.414 4.170 0.001 0.000 0.286 49 I C -1.348 174.619 176.117 -0.249 0.000 1.002 49 I CA -0.710 60.397 61.300 -0.323 0.000 1.135 49 I CB 1.771 39.586 38.000 -0.309 0.000 1.288 49 I HN 0.512 nan 8.210 nan 0.000 0.448 50 Y N 7.597 127.634 120.300 -0.438 0.000 2.331 50 Y HA 0.613 5.163 4.550 0.001 0.000 0.334 50 Y C -1.610 174.080 175.900 -0.349 0.000 0.960 50 Y CA -0.989 56.968 58.100 -0.238 0.000 1.130 50 Y CB 1.115 39.607 38.460 0.053 0.000 1.164 50 Y HN 0.296 nan 8.280 nan 0.000 0.458 51 F N 3.367 123.043 119.950 -0.457 0.000 2.532 51 F HA 0.484 5.012 4.527 0.001 0.000 0.321 51 F C -0.327 175.161 175.800 -0.520 0.000 1.089 51 F CA -1.120 56.658 58.000 -0.370 0.000 0.926 51 F CB 2.089 40.997 39.000 -0.154 0.000 1.168 51 F HN 0.400 nan 8.300 nan 0.000 0.459 52 E N 3.689 123.862 120.200 -0.045 0.000 2.207 52 E HA 0.463 4.813 4.350 0.001 0.000 0.250 52 E C -1.091 175.524 176.600 0.025 0.000 0.890 52 E CA -0.185 56.188 56.400 -0.046 0.000 0.749 52 E CB 1.336 31.108 29.700 0.121 0.000 1.193 52 E HN 0.431 nan 8.360 nan 0.000 0.423 53 I N 3.207 123.763 120.570 -0.023 0.000 2.404 53 I HA 0.208 4.379 4.170 0.001 0.000 0.293 53 I C 0.097 176.181 176.117 -0.055 0.000 0.992 53 I CA -0.773 60.518 61.300 -0.016 0.000 1.149 53 I CB 1.565 39.579 38.000 0.023 0.000 1.315 53 I HN 0.413 nan 8.210 nan 0.000 0.446 54 E N 5.339 125.524 120.200 -0.025 0.000 2.166 54 E HA 0.686 5.036 4.350 0.001 0.000 0.275 54 E C -0.084 176.507 176.600 -0.015 0.000 0.941 54 E CA -0.852 55.530 56.400 -0.030 0.000 0.784 54 E CB 1.877 31.571 29.700 -0.011 0.000 1.115 54 E HN 0.843 nan 8.360 nan 0.000 0.399 55 G N 1.431 110.222 108.800 -0.015 0.000 2.750 55 G HA2 0.276 4.236 3.960 0.001 0.000 0.686 55 G HA3 0.276 4.236 3.960 0.001 0.000 0.686 55 G C 0.373 175.282 174.900 0.014 0.000 1.395 55 G CA -0.287 44.813 45.100 -0.000 0.000 0.918 55 G HN 1.633 nan 8.290 nan 0.000 0.594 56 G N 0.446 109.259 108.800 0.021 0.000 2.466 56 G HA2 0.356 4.316 3.960 0.001 0.000 0.316 56 G HA3 0.356 4.316 3.960 0.001 0.000 0.316 56 G C -0.556 174.377 174.900 0.055 0.000 1.270 56 G CA 0.564 45.682 45.100 0.030 0.000 0.982 56 G HN 1.544 nan 8.290 nan 0.000 0.506 57 D N 0.201 120.634 120.400 0.055 0.000 2.505 57 D HA 0.408 5.048 4.640 0.001 0.000 0.242 57 D C 1.241 177.601 176.300 0.100 0.000 1.136 57 D CA -0.520 53.520 54.000 0.067 0.000 0.954 57 D CB 0.145 40.963 40.800 0.030 0.000 1.002 57 D HN 0.290 nan 8.370 nan 0.000 0.512 58 F N 2.762 122.702 119.950 -0.017 0.000 2.091 58 F HA -0.248 4.279 4.527 0.001 0.000 0.299 58 F C 1.667 177.463 175.800 -0.007 0.000 1.103 58 F CA 1.748 59.739 58.000 -0.016 0.000 1.228 58 F CB 0.265 39.258 39.000 -0.011 0.000 0.984 58 F HN 0.230 nan 8.300 nan 0.000 0.477 59 E N 0.347 120.583 120.200 0.061 0.000 2.097 59 E HA -0.249 4.101 4.350 0.001 0.000 0.196 59 E C 2.033 178.584 176.600 -0.082 0.000 1.000 59 E CA 1.659 58.040 56.400 -0.033 0.000 0.804 59 E CB -0.491 29.233 29.700 0.040 0.000 0.740 59 E HN 0.232 nan 8.360 nan 0.000 0.454 60 K N 1.007 121.381 120.400 -0.043 0.000 1.985 60 K HA -0.031 4.290 4.320 0.001 0.000 0.210 60 K C 1.916 178.473 176.600 -0.071 0.000 1.047 60 K CA 1.306 57.568 56.287 -0.042 0.000 0.932 60 K CB -0.591 31.898 32.500 -0.017 0.000 0.716 60 K HN 0.152 nan 8.250 nan 0.000 0.439 61 I N 0.929 121.443 120.570 -0.094 0.000 2.399 61 I HA -0.314 3.857 4.170 0.001 0.000 0.254 61 I C 1.991 178.006 176.117 -0.171 0.000 1.146 61 I CA 0.962 62.192 61.300 -0.116 0.000 1.412 61 I CB -0.311 37.611 38.000 -0.131 0.000 1.076 61 I HN 0.141 nan 8.210 nan 0.000 0.432 62 L N 0.270 121.332 121.223 -0.268 0.000 1.961 62 L HA -0.237 4.103 4.340 0.001 0.000 0.210 62 L C 2.635 179.431 176.870 -0.122 0.000 1.072 62 L CA 1.669 56.347 54.840 -0.271 0.000 0.749 62 L CB -0.760 41.117 42.059 -0.304 0.000 0.889 62 L HN 0.217 nan 8.230 nan 0.000 0.432 63 E N 0.258 120.403 120.200 -0.091 0.000 2.097 63 E HA -0.246 4.104 4.350 0.001 0.000 0.196 63 E C 2.371 178.962 176.600 -0.015 0.000 1.000 63 E CA 1.310 57.682 56.400 -0.046 0.000 0.804 63 E CB 0.099 29.775 29.700 -0.040 0.000 0.740 63 E HN 0.341 nan 8.360 nan 0.000 0.454 64 R N -0.316 120.184 120.500 -0.001 0.000 2.115 64 R HA -0.070 4.271 4.340 0.001 0.000 0.230 64 R C 2.323 178.751 176.300 0.214 0.000 1.111 64 R CA 1.081 57.220 56.100 0.065 0.000 0.976 64 R CB -0.002 30.333 30.300 0.058 0.000 0.870 64 R HN 0.142 nan 8.270 nan 0.000 0.445 65 V N 1.270 121.274 119.914 0.150 0.000 2.649 65 V HA -0.127 3.994 4.120 0.001 0.000 0.248 65 V C 1.924 178.172 176.094 0.257 0.000 1.054 65 V CA 1.295 63.721 62.300 0.209 0.000 1.073 65 V CB -0.280 31.521 31.823 -0.036 0.000 0.699 65 V HN 0.233 nan 8.190 nan 0.000 0.463 66 K N 0.978 121.433 120.400 0.092 0.000 2.113 66 K HA -0.218 4.103 4.320 0.001 0.000 0.208 66 K C 2.115 178.729 176.600 0.022 0.000 1.047 66 K CA 1.972 58.280 56.287 0.036 0.000 0.928 66 K CB -0.604 31.894 32.500 -0.004 0.000 0.716 66 K HN 0.693 nan 8.250 nan 0.000 0.446 67 T N -0.890 113.667 114.554 0.006 0.000 3.025 67 T HA -0.107 4.243 4.350 0.001 0.000 0.270 67 T C 0.481 174.995 174.700 -0.311 0.000 1.126 67 T CA 0.413 62.420 62.100 -0.155 0.000 1.105 67 T CB -0.454 68.272 68.868 -0.237 0.000 0.884 67 T HN -0.059 nan 8.240 nan 0.000 0.522 68 F N 3.070 122.872 119.950 -0.248 0.000 2.410 68 F HA 0.276 4.803 4.527 0.001 0.000 0.348 68 F C 1.570 177.109 175.800 -0.435 0.000 1.106 68 F CA -1.169 56.553 58.000 -0.462 0.000 1.163 68 F CB 0.968 39.517 39.000 -0.752 0.000 1.129 68 F HN 0.116 nan 8.300 nan 0.000 0.516 69 D N 2.557 122.798 120.400 -0.265 0.000 2.348 69 D HA -0.219 4.421 4.640 0.001 0.000 0.216 69 D C 0.940 177.219 176.300 -0.035 0.000 0.970 69 D CA 0.904 54.832 54.000 -0.120 0.000 0.889 69 D CB -0.324 40.439 40.800 -0.061 0.000 0.912 69 D HN 0.653 nan 8.370 nan 0.000 0.524 70 Y N -0.886 119.472 120.300 0.097 0.000 2.524 70 Y HA 0.456 5.007 4.550 0.001 0.000 0.266 70 Y C 0.151 176.063 175.900 0.020 0.000 1.180 70 Y CA -1.645 56.485 58.100 0.049 0.000 1.244 70 Y CB -0.622 37.867 38.460 0.049 0.000 1.125 70 Y HN -0.277 nan 8.280 nan 0.000 0.524 71 I N 1.958 122.574 120.570 0.076 0.000 2.352 71 I HA 0.085 4.256 4.170 0.001 0.000 0.290 71 I C 0.872 177.001 176.117 0.020 0.000 1.036 71 I CA -0.379 60.960 61.300 0.065 0.000 1.336 71 I CB 0.760 38.769 38.000 0.015 0.000 1.407 71 I HN 0.141 nan 8.210 nan 0.000 0.497 72 I N 4.136 124.696 120.570 -0.016 0.000 2.594 72 I HA 0.173 4.344 4.170 0.001 0.000 0.237 72 I C 0.817 176.915 176.117 -0.032 0.000 1.071 72 I CA 0.846 62.108 61.300 -0.063 0.000 1.427 72 I CB -0.675 37.185 38.000 -0.234 0.000 1.218 72 I HN 0.490 nan 8.210 nan 0.000 0.444 73 E N 0.310 120.484 120.200 -0.043 0.000 2.320 73 E HA 0.746 5.096 4.350 0.001 0.000 0.264 73 E C -1.042 175.564 176.600 0.010 0.000 0.923 73 E CA -0.559 55.845 56.400 0.006 0.000 0.796 73 E CB 3.207 32.929 29.700 0.038 0.000 1.262 73 E HN 0.057 nan 8.360 nan 0.000 0.428 74 I N 0.830 121.416 120.570 0.025 0.000 2.842 74 I HA 0.381 4.552 4.170 0.001 0.000 0.297 74 I C -1.046 175.098 176.117 0.044 0.000 1.380 74 I CA -0.489 60.827 61.300 0.026 0.000 1.018 74 I CB 2.565 40.564 38.000 -0.002 0.000 1.311 74 I HN 0.544 nan 8.210 nan 0.000 0.439 75 E N 3.302 123.545 120.200 0.071 0.000 2.500 75 E HA 0.121 4.471 4.350 0.001 0.000 0.288 75 E C -1.925 174.786 176.600 0.184 0.000 1.147 75 E CA -0.625 55.836 56.400 0.103 0.000 0.916 75 E CB 1.842 31.595 29.700 0.089 0.000 1.181 75 E HN 0.676 nan 8.360 nan 0.000 0.433 76 E N 1.837 122.174 120.200 0.228 0.000 2.318 76 E HA 0.278 4.629 4.350 0.001 0.000 0.265 76 E C -0.604 176.096 176.600 0.167 0.000 1.069 76 E CA -0.225 56.355 56.400 0.301 0.000 0.893 76 E CB 0.963 30.874 29.700 0.351 0.000 1.076 76 E HN 0.357 nan 8.360 nan 0.000 0.414 77 E N 1.242 121.524 120.200 0.138 0.000 2.433 77 E HA 0.279 4.630 4.350 0.001 0.000 0.264 77 E C -1.074 175.534 176.600 0.012 0.000 0.960 77 E CA -0.797 55.646 56.400 0.071 0.000 0.866 77 E CB 0.877 30.629 29.700 0.088 0.000 1.615 77 E HN 0.430 nan 8.360 nan 0.000 0.442 78 E N 1.358 121.527 120.200 -0.052 0.000 2.175 78 E HA 0.241 4.591 4.350 0.001 0.000 0.278 78 E C -0.430 176.107 176.600 -0.104 0.000 0.969 78 E CA -0.274 56.080 56.400 -0.077 0.000 0.796 78 E CB 1.494 31.132 29.700 -0.103 0.000 1.104 78 E HN 0.516 nan 8.360 nan 0.000 0.395 79 S N 2.152 117.828 115.700 -0.041 0.000 2.561 79 S HA -0.034 4.436 4.470 0.001 0.000 0.294 79 S C 1.089 175.661 174.600 -0.046 0.000 1.294 79 S CA -0.278 57.922 58.200 0.001 0.000 1.055 79 S CB 0.178 63.405 63.200 0.046 0.000 0.819 79 S HN 0.393 nan 8.310 nan 0.000 0.503 80 F N 1.260 121.255 119.950 0.074 0.000 2.250 80 F HA -0.029 4.499 4.527 0.001 0.000 0.301 80 F C 2.432 178.241 175.800 0.015 0.000 1.077 80 F CA 1.583 59.606 58.000 0.038 0.000 1.348 80 F CB -0.815 38.217 39.000 0.053 0.000 1.040 80 F HN 0.773 nan 8.300 nan 0.000 0.509 81 E N 0.133 120.432 120.200 0.165 0.000 2.150 81 E HA -0.139 4.212 4.350 0.001 0.000 0.193 81 E C 2.163 178.784 176.600 0.034 0.000 0.985 81 E CA 1.032 57.474 56.400 0.070 0.000 0.814 81 E CB 0.044 29.770 29.700 0.043 0.000 0.752 81 E HN 0.022 nan 8.360 nan 0.000 0.466 82 R N -0.351 120.153 120.500 0.007 0.000 2.200 82 R HA 0.089 4.430 4.340 0.001 0.000 0.208 82 R C 1.999 178.255 176.300 -0.072 0.000 1.033 82 R CA 0.696 56.779 56.100 -0.030 0.000 1.000 82 R CB -0.066 30.209 30.300 -0.042 0.000 0.906 82 R HN 0.199 nan 8.270 nan 0.000 0.462 83 V N -0.611 119.226 119.914 -0.127 0.000 2.490 83 V HA -0.002 4.119 4.120 0.001 0.000 0.238 83 V C 1.434 177.354 176.094 -0.291 0.000 1.056 83 V CA 1.162 63.276 62.300 -0.310 0.000 1.075 83 V CB -0.245 31.226 31.823 -0.587 0.000 0.746 83 V HN 0.004 nan 8.190 nan 0.000 0.479 84 F N 0.619 120.621 119.950 0.087 0.000 2.746 84 F HA 0.558 5.085 4.527 0.001 0.000 0.297 84 F C 1.706 177.515 175.800 0.014 0.000 1.113 84 F CA 0.223 58.255 58.000 0.053 0.000 1.367 84 F CB -0.762 38.276 39.000 0.063 0.000 1.111 84 F HN 0.277 nan 8.300 nan 0.000 0.590 85 G N 1.003 109.895 108.800 0.153 0.000 2.574 85 G HA2 -0.332 3.629 3.960 0.001 0.000 0.282 85 G HA3 -0.332 3.629 3.960 0.001 0.000 0.282 85 G C 0.102 175.010 174.900 0.013 0.000 1.257 85 G CA -0.295 44.842 45.100 0.062 0.000 0.956 85 G HN 0.292 nan 8.290 nan 0.000 0.560 86 K N 0.638 121.032 120.400 -0.010 0.000 2.202 86 K HA 0.517 4.837 4.320 0.001 0.000 0.264 86 K C 0.455 177.041 176.600 -0.023 0.000 1.010 86 K CA 0.062 56.327 56.287 -0.036 0.000 0.940 86 K CB 0.732 33.213 32.500 -0.033 0.000 0.983 86 K HN 0.552 nan 8.250 nan 0.000 0.475 87 R N 0.822 121.300 120.500 -0.038 0.000 2.599 87 R HA 0.396 4.736 4.340 0.001 0.000 0.295 87 R C -1.060 175.229 176.300 -0.018 0.000 0.963 87 R CA -0.905 55.176 56.100 -0.031 0.000 0.883 87 R CB 1.684 31.951 30.300 -0.055 0.000 1.171 87 R HN 0.210 nan 8.270 nan 0.000 0.450 88 V N 4.686 124.593 119.914 -0.011 0.000 2.394 88 V HA 0.351 4.471 4.120 0.001 0.000 0.282 88 V C -0.048 176.037 176.094 -0.016 0.000 1.031 88 V CA -0.634 61.664 62.300 -0.004 0.000 0.881 88 V CB 1.394 33.220 31.823 0.005 0.000 0.982 88 V HN 0.566 nan 8.190 nan 0.000 0.451 89 I N 6.239 126.800 120.570 -0.016 0.000 2.377 89 I HA 0.529 4.699 4.170 0.001 0.000 0.293 89 I C -0.158 175.949 176.117 -0.017 0.000 0.987 89 I CA -0.482 60.805 61.300 -0.022 0.000 1.185 89 I CB 1.654 39.641 38.000 -0.022 0.000 1.341 89 I HN 0.434 nan 8.210 nan 0.000 0.455 90 I N 6.740 127.298 120.570 -0.020 0.000 2.466 90 I HA 0.494 4.664 4.170 0.001 0.000 0.289 90 I C -0.647 175.460 176.117 -0.017 0.000 1.026 90 I CA -0.497 60.793 61.300 -0.016 0.000 1.078 90 I CB 2.112 40.103 38.000 -0.015 0.000 1.249 90 I HN 0.260 nan 8.210 nan 0.000 0.429 91 L N 5.260 126.474 121.223 -0.014 0.000 2.388 91 L HA 0.970 5.310 4.340 0.001 0.000 0.264 91 L C 0.299 177.163 176.870 -0.009 0.000 0.998 91 L CA -0.475 54.357 54.840 -0.013 0.000 0.817 91 L CB 2.147 44.198 42.059 -0.012 0.000 1.338 91 L HN 0.883 nan 8.230 nan 0.000 0.414 92 G N 0.833 109.628 108.800 -0.008 0.000 2.291 92 G HA2 0.241 4.201 3.960 0.001 0.000 0.249 92 G HA3 0.241 4.201 3.960 0.001 0.000 0.249 92 G C -0.629 174.269 174.900 -0.003 0.000 1.340 92 G CA -0.353 44.744 45.100 -0.004 0.000 1.017 92 G HN 0.870 nan 8.290 nan 0.000 0.470 93 G N -0.010 108.790 108.800 0.000 0.000 2.483 93 G HA2 0.546 4.506 3.960 0.001 0.000 0.248 93 G HA3 0.546 4.506 3.960 0.001 0.000 0.248 93 G C 1.403 176.302 174.900 -0.002 0.000 1.248 93 G CA 0.792 45.892 45.100 0.001 0.000 0.838 93 G HN 1.767 nan 8.290 nan 0.000 0.566 94 G N 1.595 110.393 108.800 -0.003 0.000 2.586 94 G HA2 -0.129 3.831 3.960 0.001 0.000 0.218 94 G HA3 -0.129 3.831 3.960 0.001 0.000 0.218 94 G C 2.065 176.962 174.900 -0.005 0.000 1.216 94 G CA 2.034 47.131 45.100 -0.005 0.000 0.786 94 G HN 1.059 nan 8.290 nan 0.000 0.583 95 A N 0.400 123.218 122.820 -0.003 0.000 1.865 95 A HA 0.007 4.327 4.320 0.001 0.000 0.217 95 A C 2.538 180.119 177.584 -0.005 0.000 1.191 95 A CA 1.710 53.745 52.037 -0.003 0.000 0.623 95 A CB -0.552 18.448 19.000 -0.001 0.000 0.826 95 A HN 0.383 nan 8.150 nan 0.000 0.444 96 L N -0.638 120.583 121.223 -0.004 0.000 2.083 96 L HA -0.149 4.191 4.340 0.001 0.000 0.209 96 L C 2.531 179.396 176.870 -0.009 0.000 1.083 96 L CA 0.946 55.782 54.840 -0.006 0.000 0.752 96 L CB -0.562 41.494 42.059 -0.005 0.000 0.899 96 L HN 0.253 nan 8.230 nan 0.000 0.433 97 V N -0.696 119.213 119.914 -0.008 0.000 2.343 97 V HA -0.284 3.837 4.120 0.001 0.000 0.247 97 V C 2.560 178.648 176.094 -0.010 0.000 1.051 97 V CA 2.110 64.404 62.300 -0.010 0.000 1.036 97 V CB -0.352 31.465 31.823 -0.011 0.000 0.654 97 V HN 0.406 nan 8.190 nan 0.000 0.451 98 S N -0.955 114.739 115.700 -0.009 0.000 2.383 98 S HA -0.212 4.259 4.470 0.001 0.000 0.227 98 S C 1.989 176.583 174.600 -0.009 0.000 1.026 98 S CA 1.040 59.234 58.200 -0.009 0.000 0.981 98 S CB -0.306 62.890 63.200 -0.008 0.000 0.818 98 S HN 0.535 nan 8.310 nan 0.000 0.472 99 Q N 0.894 120.688 119.800 -0.009 0.000 2.050 99 Q HA -0.044 4.297 4.340 0.001 0.000 0.202 99 Q C 2.487 178.480 176.000 -0.012 0.000 0.980 99 Q CA 1.100 56.897 55.803 -0.011 0.000 0.840 99 Q CB -0.943 27.788 28.738 -0.011 0.000 0.898 99 Q HN 0.439 nan 8.270 nan 0.000 0.424 100 V N 1.278 121.184 119.914 -0.012 0.000 2.343 100 V HA -0.261 3.860 4.120 0.001 0.000 0.247 100 V C 2.411 178.499 176.094 -0.010 0.000 1.051 100 V CA 1.737 64.029 62.300 -0.013 0.000 1.036 100 V CB -1.155 30.661 31.823 -0.013 0.000 0.654 100 V HN 0.336 nan 8.190 nan 0.000 0.451 101 A N -0.099 122.715 122.820 -0.009 0.000 1.940 101 A HA -0.209 4.111 4.320 0.001 0.000 0.219 101 A C 2.190 179.771 177.584 -0.005 0.000 1.176 101 A CA 2.018 54.050 52.037 -0.007 0.000 0.631 101 A CB -0.576 18.419 19.000 -0.009 0.000 0.814 101 A HN 0.517 nan 8.150 nan 0.000 0.446 102 I N -0.439 120.127 120.570 -0.006 0.000 2.163 102 I HA -0.255 3.916 4.170 0.001 0.000 0.243 102 I C 2.723 178.837 176.117 -0.005 0.000 1.085 102 I CA 1.343 62.639 61.300 -0.006 0.000 1.347 102 I CB -0.650 37.345 38.000 -0.008 0.000 1.044 102 I HN 0.413 nan 8.210 nan 0.000 0.408 103 G N 0.149 108.944 108.800 -0.009 0.000 2.402 103 G HA2 -0.208 3.752 3.960 0.001 0.000 0.216 103 G HA3 -0.208 3.752 3.960 0.001 0.000 0.216 103 G C 1.845 176.745 174.900 -0.000 0.000 1.162 103 G CA 0.800 45.894 45.100 -0.010 0.000 0.777 103 G HN 0.499 nan 8.290 nan 0.000 0.539 104 A N 0.755 123.577 122.820 0.003 0.000 1.877 104 A HA 0.067 4.387 4.320 0.001 0.000 0.216 104 A C 2.404 180.003 177.584 0.024 0.000 1.186 104 A CA 1.281 53.327 52.037 0.015 0.000 0.620 104 A CB -0.365 18.640 19.000 0.010 0.000 0.822 104 A HN 0.367 nan 8.150 nan 0.000 0.443 105 I N -0.501 120.079 120.570 0.016 0.000 2.226 105 I HA -0.217 3.953 4.170 0.001 0.000 0.245 105 I C 2.861 178.991 176.117 0.022 0.000 1.100 105 I CA 1.451 62.763 61.300 0.020 0.000 1.374 105 I CB -0.230 37.776 38.000 0.011 0.000 1.057 105 I HN 0.452 nan 8.210 nan 0.000 0.413 106 S N 0.668 116.376 115.700 0.013 0.000 2.348 106 S HA -0.266 4.204 4.470 0.001 0.000 0.221 106 S C 2.038 176.646 174.600 0.012 0.000 1.033 106 S CA 1.978 60.182 58.200 0.007 0.000 1.010 106 S CB -0.183 63.015 63.200 -0.003 0.000 0.891 106 S HN 0.396 nan 8.310 nan 0.000 0.442 107 E N 1.174 121.392 120.200 0.030 0.000 2.072 107 E HA 0.071 4.421 4.350 0.001 0.000 0.191 107 E C 2.062 178.747 176.600 0.142 0.000 0.985 107 E CA 1.409 57.850 56.400 0.069 0.000 0.801 107 E CB -0.752 29.006 29.700 0.097 0.000 0.750 107 E HN 0.557 nan 8.360 nan 0.000 0.452 108 A N 0.588 123.481 122.820 0.122 0.000 1.972 108 A HA -0.197 4.123 4.320 0.001 0.000 0.219 108 A C 2.048 179.691 177.584 0.098 0.000 1.169 108 A CA 1.823 53.939 52.037 0.131 0.000 0.635 108 A CB -0.743 18.305 19.000 0.079 0.000 0.810 108 A HN 0.336 nan 8.150 nan 0.000 0.446 109 D N -0.453 119.979 120.400 0.053 0.000 2.104 109 D HA -0.177 4.464 4.640 0.001 0.000 0.194 109 D C 2.137 178.442 176.300 0.009 0.000 0.994 109 D CA 1.364 55.381 54.000 0.029 0.000 0.830 109 D CB -0.230 40.578 40.800 0.013 0.000 0.959 109 D HN 0.435 nan 8.370 nan 0.000 0.452 110 R N -0.943 119.537 120.500 -0.032 0.000 2.066 110 R HA -0.126 4.214 4.340 0.001 0.000 0.232 110 R C 2.468 178.703 176.300 -0.108 0.000 1.131 110 R CA 1.150 57.190 56.100 -0.101 0.000 0.955 110 R CB -0.181 30.005 30.300 -0.190 0.000 0.851 110 R HN 0.396 nan 8.270 nan 0.000 0.432 111 H N 0.167 119.241 119.070 0.006 0.000 2.353 111 H HA -0.049 4.507 4.556 0.001 0.000 0.300 111 H C 1.801 177.134 175.328 0.008 0.000 1.090 111 H CA 1.300 57.352 56.048 0.008 0.000 1.327 111 H CB -0.130 29.639 29.762 0.011 0.000 1.383 111 H HN 0.246 nan 8.280 nan 0.000 0.508 112 N N 1.037 119.814 118.700 0.128 0.000 2.223 112 N HA -0.122 4.619 4.740 0.001 0.000 0.185 112 N C 2.115 177.653 175.510 0.046 0.000 1.016 112 N CA 0.175 53.271 53.050 0.077 0.000 0.863 112 N CB -0.442 38.084 38.487 0.065 0.000 0.983 112 N HN 0.242 nan 8.380 nan 0.000 0.429 113 L N 1.203 122.445 121.223 0.032 0.000 2.127 113 L HA -0.083 4.257 4.340 0.001 0.000 0.211 113 L C 0.439 177.318 176.870 0.015 0.000 1.089 113 L CA 1.462 56.310 54.840 0.013 0.000 0.757 113 L CB -0.331 41.726 42.059 -0.004 0.000 0.899 113 L HN 0.132 nan 8.230 nan 0.000 0.434 114 R N -0.531 119.985 120.500 0.027 0.000 4.394 114 R HA 0.208 4.549 4.340 0.001 0.000 0.257 114 R C 1.251 177.573 176.300 0.036 0.000 1.727 114 R CA 0.477 56.595 56.100 0.031 0.000 1.497 114 R CB -0.316 30.008 30.300 0.040 0.000 1.406 114 R HN 0.521 nan 8.270 nan 0.000 0.745 115 G N 0.863 109.678 108.800 0.025 0.000 4.148 115 G HA2 -0.404 3.556 3.960 0.001 0.000 0.221 115 G HA3 -0.404 3.556 3.960 0.001 0.000 0.221 115 G C 0.327 175.238 174.900 0.020 0.000 1.373 115 G CA 0.236 45.346 45.100 0.018 0.000 0.940 115 G HN 0.510 nan 8.290 nan 0.000 0.610 116 E N 0.965 121.183 120.200 0.029 0.000 2.422 116 E HA 0.452 4.802 4.350 0.001 0.000 0.260 116 E C 0.205 176.824 176.600 0.031 0.000 1.108 116 E CA -0.154 56.260 56.400 0.022 0.000 0.943 116 E CB 0.320 30.030 29.700 0.017 0.000 0.961 116 E HN 0.288 nan 8.360 nan 0.000 0.443 117 R N 2.085 122.599 120.500 0.023 0.000 2.599 117 R HA 0.569 4.909 4.340 0.001 0.000 0.295 117 R C -1.093 175.230 176.300 0.037 0.000 0.963 117 R CA -0.448 55.675 56.100 0.038 0.000 0.883 117 R CB 1.096 31.418 30.300 0.036 0.000 1.171 117 R HN 0.422 nan 8.270 nan 0.000 0.450 118 I N 1.797 122.399 120.570 0.053 0.000 2.644 118 I HA 0.359 4.529 4.170 0.001 0.000 0.291 118 I C -0.688 175.464 176.117 0.058 0.000 1.180 118 I CA -0.564 60.759 61.300 0.039 0.000 1.040 118 I CB 2.385 40.395 38.000 0.018 0.000 1.255 118 I HN 0.727 nan 8.210 nan 0.000 0.422 119 S N 4.712 120.439 115.700 0.046 0.000 2.600 119 S HA 0.805 5.275 4.470 0.001 0.000 0.300 119 S C -0.884 173.718 174.600 0.005 0.000 1.087 119 S CA -0.781 57.443 58.200 0.039 0.000 0.965 119 S CB 2.373 65.601 63.200 0.047 0.000 1.089 119 S HN 0.254 nan 8.310 nan 0.000 0.496 120 V N 2.212 122.123 119.914 -0.005 0.000 2.326 120 V HA 0.439 4.560 4.120 0.001 0.000 0.281 120 V C -1.116 174.957 176.094 -0.036 0.000 1.015 120 V CA -0.616 61.675 62.300 -0.015 0.000 0.823 120 V CB 0.983 32.804 31.823 -0.004 0.000 1.009 120 V HN 0.868 nan 8.190 nan 0.000 0.436 121 D N 3.129 123.501 120.400 -0.047 0.000 2.192 121 D HA 0.685 5.325 4.640 0.001 0.000 0.246 121 D C 0.242 176.515 176.300 -0.046 0.000 1.042 121 D CA 0.031 53.994 54.000 -0.062 0.000 0.847 121 D CB 2.405 43.155 40.800 -0.083 0.000 1.186 121 D HN 0.693 nan 8.370 nan 0.000 0.461 122 T N -1.428 113.098 114.554 -0.046 0.000 2.883 122 T HA 0.774 5.125 4.350 0.001 0.000 0.296 122 T C -0.522 174.157 174.700 -0.036 0.000 1.117 122 T CA -0.980 61.099 62.100 -0.035 0.000 1.006 122 T CB 1.874 70.725 68.868 -0.027 0.000 1.191 122 T HN 0.332 nan 8.240 nan 0.000 0.508 123 M N 2.489 122.071 119.600 -0.028 0.000 2.265 123 M HA 0.385 4.866 4.480 0.001 0.000 0.262 123 M C -3.020 173.268 176.300 -0.020 0.000 1.026 123 M CA -1.538 53.746 55.300 -0.027 0.000 0.987 123 M CB 2.471 35.053 32.600 -0.029 0.000 1.937 123 M HN 0.482 nan 8.290 nan 0.000 0.481 124 P HA 0.311 nan 4.420 nan 0.000 0.282 124 P C -1.489 175.804 177.300 -0.011 0.000 1.262 124 P CA -0.256 62.837 63.100 -0.013 0.000 0.773 124 P CB 1.584 33.278 31.700 -0.011 0.000 0.879 125 V N 4.722 124.631 119.914 -0.009 0.000 2.969 125 V HA 0.604 4.725 4.120 0.001 0.000 0.304 125 V C -0.908 175.184 176.094 -0.004 0.000 1.192 125 V CA -0.671 61.624 62.300 -0.008 0.000 0.962 125 V CB 2.315 34.132 31.823 -0.009 0.000 1.045 125 V HN 0.496 nan 8.190 nan 0.000 0.428 126 V N 2.171 122.083 119.914 -0.003 0.000 3.160 126 V HA 1.137 5.257 4.120 0.001 0.000 0.310 126 V C 0.105 176.199 176.094 0.000 0.000 1.181 126 V CA -0.390 61.911 62.300 0.001 0.000 1.047 126 V CB 1.192 33.016 31.823 0.002 0.000 1.068 126 V HN 2.754 nan 8.190 nan 0.000 0.441 127 G N 0.332 109.133 108.800 0.002 0.000 3.067 127 G HA2 -0.076 3.884 3.960 0.001 0.000 0.686 127 G HA3 -0.076 3.884 3.960 0.001 0.000 0.686 127 G C 0.027 174.929 174.900 0.002 0.000 1.119 127 G CA 0.342 45.443 45.100 0.002 0.000 0.790 127 G HN 1.414 nan 8.290 nan 0.000 0.605 128 E N 0.625 120.827 120.200 0.003 0.000 2.033 128 E HA -0.200 4.150 4.350 0.001 0.000 0.199 128 E C 2.066 178.667 176.600 0.002 0.000 1.011 128 E CA 1.932 58.335 56.400 0.004 0.000 0.815 128 E CB -0.015 29.688 29.700 0.004 0.000 0.755 128 E HN 0.768 nan 8.360 nan 0.000 0.451 129 E N -0.136 120.065 120.200 0.001 0.000 2.077 129 E HA -0.203 4.147 4.350 0.001 0.000 0.193 129 E C 2.097 178.696 176.600 -0.001 0.000 0.989 129 E CA 1.265 57.665 56.400 -0.000 0.000 0.800 129 E CB -0.025 29.674 29.700 -0.001 0.000 0.746 129 E HN 0.268 nan 8.360 nan 0.000 0.452 130 E N 0.891 121.089 120.200 -0.002 0.000 2.077 130 E HA -0.142 4.208 4.350 0.001 0.000 0.193 130 E C 2.012 178.609 176.600 -0.004 0.000 0.989 130 E CA 0.839 57.236 56.400 -0.004 0.000 0.800 130 E CB -0.143 29.555 29.700 -0.004 0.000 0.746 130 E HN 0.273 nan 8.360 nan 0.000 0.452 131 I N 0.567 121.135 120.570 -0.002 0.000 2.252 131 I HA -0.258 3.913 4.170 0.001 0.000 0.245 131 I C 2.306 178.422 176.117 -0.002 0.000 1.102 131 I CA 0.974 62.272 61.300 -0.002 0.000 1.385 131 I CB -0.372 37.628 38.000 0.000 0.000 1.064 131 I HN 0.101 nan 8.210 nan 0.000 0.414 132 A N 0.563 123.383 122.820 -0.001 0.000 1.883 132 A HA -0.290 4.031 4.320 0.001 0.000 0.217 132 A C 2.326 179.909 177.584 -0.002 0.000 1.186 132 A CA 2.113 54.149 52.037 -0.001 0.000 0.624 132 A CB -0.720 18.280 19.000 0.001 0.000 0.822 132 A HN 0.525 nan 8.150 nan 0.000 0.444 133 E N -0.141 120.057 120.200 -0.002 0.000 2.077 133 E HA -0.139 4.212 4.350 0.001 0.000 0.193 133 E C 2.074 178.671 176.600 -0.005 0.000 0.989 133 E CA 1.161 57.559 56.400 -0.003 0.000 0.800 133 E CB -0.280 29.418 29.700 -0.004 0.000 0.746 133 E HN 0.525 nan 8.360 nan 0.000 0.452 134 A N 0.481 123.297 122.820 -0.006 0.000 1.930 134 A HA -0.087 4.233 4.320 0.001 0.000 0.217 134 A C 2.373 179.952 177.584 -0.008 0.000 1.175 134 A CA 1.198 53.229 52.037 -0.009 0.000 0.627 134 A CB -0.458 18.535 19.000 -0.011 0.000 0.815 134 A HN 0.233 nan 8.150 nan 0.000 0.443 135 V N 0.227 120.137 119.914 -0.006 0.000 2.358 135 V HA -0.252 3.868 4.120 0.001 0.000 0.246 135 V C 2.514 178.606 176.094 -0.003 0.000 1.047 135 V CA 2.316 64.613 62.300 -0.005 0.000 1.035 135 V CB -0.592 31.229 31.823 -0.004 0.000 0.658 135 V HN 0.676 nan 8.190 nan 0.000 0.452 136 K N 0.445 120.844 120.400 -0.001 0.000 2.026 136 K HA -0.186 4.134 4.320 0.001 0.000 0.208 136 K C 2.177 178.778 176.600 0.003 0.000 1.048 136 K CA 1.619 57.907 56.287 0.001 0.000 0.929 136 K CB -0.376 32.125 32.500 0.001 0.000 0.713 136 K HN 0.417 nan 8.250 nan 0.000 0.439 137 A N 0.709 123.530 122.820 0.000 0.000 2.076 137 A HA -0.111 4.209 4.320 0.001 0.000 0.220 137 A C 2.115 179.701 177.584 0.003 0.000 1.160 137 A CA 1.512 53.549 52.037 0.001 0.000 0.653 137 A CB -0.544 18.453 19.000 -0.005 0.000 0.801 137 A HN 0.207 nan 8.150 nan 0.000 0.455 138 V N 0.967 120.881 119.914 0.000 0.000 2.594 138 V HA -0.244 3.876 4.120 0.001 0.000 0.253 138 V C 2.850 178.950 176.094 0.010 0.000 1.069 138 V CA 2.181 64.481 62.300 0.000 0.000 1.082 138 V CB -0.898 30.923 31.823 -0.004 0.000 0.680 138 V HN 0.836 nan 8.190 nan 0.000 0.469 139 S N 0.636 116.344 115.700 0.014 0.000 2.447 139 S HA -0.146 4.325 4.470 0.001 0.000 0.233 139 S C 1.841 176.462 174.600 0.035 0.000 1.006 139 S CA 0.905 59.119 58.200 0.022 0.000 0.957 139 S CB -0.337 62.875 63.200 0.019 0.000 0.773 139 S HN 0.639 nan 8.310 nan 0.000 0.507 140 R N 0.284 120.804 120.500 0.034 0.000 2.334 140 R HA 0.415 4.755 4.340 0.001 0.000 0.216 140 R C -0.221 176.119 176.300 0.066 0.000 0.905 140 R CA -0.085 56.044 56.100 0.048 0.000 1.064 140 R CB -0.032 30.288 30.300 0.034 0.000 1.046 140 R HN 0.365 nan 8.270 nan 0.000 0.508 141 L N 1.598 122.853 121.223 0.053 0.000 2.319 141 L HA 0.150 4.491 4.340 0.001 0.000 0.280 141 L C 0.191 177.122 176.870 0.101 0.000 1.099 141 L CA -0.697 54.178 54.840 0.059 0.000 0.828 141 L CB 0.405 42.472 42.059 0.012 0.000 1.150 141 L HN 0.120 nan 8.230 nan 0.000 0.442 142 H N 4.793 123.875 119.070 0.020 0.000 3.004 142 H HA 0.067 4.623 4.556 0.001 0.000 0.316 142 H C 0.558 175.868 175.328 -0.030 0.000 1.014 142 H CA 0.381 56.440 56.048 0.020 0.000 1.454 142 H CB 0.270 30.046 29.762 0.025 0.000 1.472 142 H HN 0.524 nan 8.280 nan 0.000 0.571 143 R N 0.867 121.140 120.500 -0.378 0.000 3.922 143 R HA -0.190 4.151 4.340 0.001 0.000 0.447 143 R C -0.171 176.047 176.300 -0.136 0.000 1.035 143 R CA 0.739 56.641 56.100 -0.330 0.000 1.289 143 R CB -1.872 28.172 30.300 -0.427 0.000 1.906 143 R HN 0.627 nan 8.270 nan 0.000 0.540 144 A N 1.313 124.088 122.820 -0.074 0.000 2.440 144 A HA 0.266 4.587 4.320 0.001 0.000 0.251 144 A C 0.970 178.544 177.584 -0.017 0.000 1.089 144 A CA 0.054 52.069 52.037 -0.037 0.000 0.779 144 A CB 0.282 19.271 19.000 -0.019 0.000 1.022 144 A HN 0.356 nan 8.150 nan 0.000 0.492 145 E N 1.089 121.286 120.200 -0.004 0.000 2.505 145 E HA 0.205 4.555 4.350 0.001 0.000 0.212 145 E C -0.781 175.839 176.600 0.034 0.000 0.825 145 E CA 0.308 56.721 56.400 0.021 0.000 1.333 145 E CB 0.977 30.696 29.700 0.031 0.000 1.319 145 E HN 0.426 nan 8.360 nan 0.000 0.658 146 V N 2.223 122.151 119.914 0.024 0.000 2.760 146 V HA 0.347 4.467 4.120 0.001 0.000 0.309 146 V C -1.290 174.803 176.094 -0.001 0.000 1.077 146 V CA -0.950 61.357 62.300 0.013 0.000 0.910 146 V CB 2.540 34.385 31.823 0.037 0.000 1.008 146 V HN 0.096 nan 8.190 nan 0.000 0.424 147 L N 5.580 126.797 121.223 -0.011 0.000 2.341 147 L HA 0.834 5.174 4.340 0.001 0.000 0.278 147 L C -0.861 176.000 176.870 -0.014 0.000 1.005 147 L CA -0.094 54.738 54.840 -0.012 0.000 0.818 147 L CB 1.937 43.988 42.059 -0.013 0.000 1.259 147 L HN 0.437 nan 8.230 nan 0.000 0.418 148 V N 6.364 126.271 119.914 -0.012 0.000 2.417 148 V HA 0.430 4.551 4.120 0.001 0.000 0.291 148 V C -0.060 176.027 176.094 -0.013 0.000 1.024 148 V CA -0.520 61.772 62.300 -0.012 0.000 0.861 148 V CB 1.496 33.313 31.823 -0.010 0.000 0.985 148 V HN 0.629 nan 8.190 nan 0.000 0.436 149 L N 4.683 125.898 121.223 -0.013 0.000 2.265 149 L HA 0.732 5.072 4.340 0.001 0.000 0.289 149 L C 0.348 177.211 176.870 -0.012 0.000 1.033 149 L CA -0.276 54.557 54.840 -0.011 0.000 0.814 149 L CB 1.382 43.435 42.059 -0.009 0.000 1.203 149 L HN 0.757 nan 8.230 nan 0.000 0.423 150 A N 3.302 126.117 122.820 -0.010 0.000 2.293 150 A HA 0.870 5.190 4.320 0.001 0.000 0.312 150 A C 0.041 177.623 177.584 -0.004 0.000 1.309 150 A CA -0.162 51.869 52.037 -0.010 0.000 0.839 150 A CB 1.014 20.008 19.000 -0.010 0.000 1.155 150 A HN 0.778 nan 8.150 nan 0.000 0.501 151 G N 0.073 108.872 108.800 -0.001 0.000 2.495 151 G HA2 0.494 4.454 3.960 0.001 0.000 0.294 151 G HA3 0.494 4.454 3.960 0.001 0.000 0.294 151 G C 0.384 175.296 174.900 0.019 0.000 1.397 151 G CA 0.251 45.358 45.100 0.011 0.000 0.790 151 G HN 1.056 nan 8.290 nan 0.000 0.486 152 G N -1.209 107.619 108.800 0.046 0.000 2.595 152 G HA2 0.440 4.400 3.960 0.001 0.000 0.213 152 G HA3 0.440 4.400 3.960 0.001 0.000 0.213 152 G C 0.419 175.410 174.900 0.152 0.000 1.141 152 G CA 0.870 46.023 45.100 0.087 0.000 0.806 152 G HN 0.983 nan 8.290 nan 0.000 0.530 153 I N -0.202 120.441 120.570 0.121 0.000 2.710 153 I HA 0.561 4.732 4.170 0.001 0.000 0.290 153 I C -1.822 174.341 176.117 0.077 0.000 1.318 153 I CA -0.950 60.437 61.300 0.145 0.000 1.045 153 I CB 1.845 39.950 38.000 0.175 0.000 1.307 153 I HN -0.069 nan 8.210 nan 0.000 0.424 154 M N 6.315 125.955 119.600 0.066 0.000 2.413 154 M HA 0.705 5.185 4.480 0.001 0.000 0.287 154 M C -0.410 175.912 176.300 0.037 0.000 1.186 154 M CA -0.489 54.834 55.300 0.039 0.000 0.927 154 M CB 2.258 34.872 32.600 0.024 0.000 1.715 154 M HN 0.765 nan 8.290 nan 0.000 0.478 155 G N 0.180 108.996 108.800 0.027 0.000 2.529 155 G HA2 0.656 4.616 3.960 0.001 0.000 0.238 155 G HA3 0.656 4.616 3.960 0.001 0.000 0.238 155 G C -0.024 174.885 174.900 0.015 0.000 1.207 155 G CA 0.403 45.517 45.100 0.023 0.000 0.928 155 G HN 1.174 nan 8.290 nan 0.000 0.495 156 G N 0.388 109.196 108.800 0.013 0.000 2.672 156 G HA2 -0.363 3.598 3.960 0.001 0.000 0.324 156 G HA3 -0.363 3.598 3.960 0.001 0.000 0.324 156 G C 1.297 176.201 174.900 0.007 0.000 1.286 156 G CA 1.510 46.615 45.100 0.009 0.000 1.004 156 G HN 1.001 nan 8.290 nan 0.000 0.548 157 K N 0.172 120.575 120.400 0.005 0.000 2.103 157 K HA -0.017 4.303 4.320 0.001 0.000 0.207 157 K C 2.646 179.248 176.600 0.004 0.000 1.048 157 K CA 1.636 57.925 56.287 0.004 0.000 0.930 157 K CB -0.208 32.294 32.500 0.003 0.000 0.716 157 K HN 0.539 nan 8.250 nan 0.000 0.444 158 I N 0.880 121.453 120.570 0.005 0.000 2.163 158 I HA -0.286 3.885 4.170 0.001 0.000 0.243 158 I C 2.217 178.336 176.117 0.003 0.000 1.085 158 I CA 1.338 62.641 61.300 0.004 0.000 1.347 158 I CB -0.692 37.312 38.000 0.006 0.000 1.044 158 I HN 0.158 nan 8.210 nan 0.000 0.408 159 T N 0.205 114.762 114.554 0.005 0.000 2.720 159 T HA -0.160 4.190 4.350 0.001 0.000 0.268 159 T C 1.840 176.542 174.700 0.003 0.000 1.037 159 T CA 1.258 63.360 62.100 0.004 0.000 1.144 159 T CB -0.180 68.693 68.868 0.007 0.000 0.864 159 T HN 0.290 nan 8.240 nan 0.000 0.444 160 E N 1.056 121.258 120.200 0.003 0.000 2.051 160 E HA -0.096 4.254 4.350 0.001 0.000 0.192 160 E C 2.404 179.005 176.600 0.001 0.000 0.991 160 E CA 0.894 57.295 56.400 0.002 0.000 0.799 160 E CB -0.247 29.455 29.700 0.003 0.000 0.748 160 E HN 0.455 nan 8.360 nan 0.000 0.449 161 E N 0.483 120.683 120.200 0.001 0.000 2.204 161 E HA -0.087 4.264 4.350 0.001 0.000 0.195 161 E C 2.280 178.880 176.600 -0.001 0.000 0.990 161 E CA 0.326 56.726 56.400 0.001 0.000 0.821 161 E CB -0.237 29.464 29.700 0.000 0.000 0.750 161 E HN 0.091 nan 8.360 nan 0.000 0.477 162 V N 1.366 121.279 119.914 -0.002 0.000 2.358 162 V HA -0.227 3.893 4.120 0.001 0.000 0.246 162 V C 2.248 178.340 176.094 -0.004 0.000 1.047 162 V CA 1.599 63.896 62.300 -0.004 0.000 1.035 162 V CB -0.326 31.494 31.823 -0.005 0.000 0.658 162 V HN 0.209 nan 8.190 nan 0.000 0.452 163 K N 0.178 120.577 120.400 -0.003 0.000 2.032 163 K HA -0.206 4.115 4.320 0.001 0.000 0.209 163 K C 2.203 178.802 176.600 -0.001 0.000 1.048 163 K CA 1.590 57.875 56.287 -0.003 0.000 0.927 163 K CB -0.238 32.262 32.500 -0.001 0.000 0.712 163 K HN 0.408 nan 8.250 nan 0.000 0.441 164 K N 0.462 120.862 120.400 0.000 0.000 2.209 164 K HA -0.120 4.200 4.320 0.001 0.000 0.204 164 K C 1.875 178.477 176.600 0.002 0.000 1.048 164 K CA 0.669 56.957 56.287 0.002 0.000 0.940 164 K CB -0.061 32.441 32.500 0.003 0.000 0.729 164 K HN -0.013 nan 8.250 nan 0.000 0.451 165 L N 1.349 122.572 121.223 0.000 0.000 2.275 165 L HA -0.103 4.237 4.340 0.001 0.000 0.215 165 L C 2.272 179.142 176.870 0.000 0.000 1.119 165 L CA 1.395 56.236 54.840 0.001 0.000 0.790 165 L CB -0.475 41.583 42.059 -0.003 0.000 0.919 165 L HN 0.080 nan 8.230 nan 0.000 0.443 166 R N 0.401 120.899 120.500 -0.002 0.000 2.152 166 R HA -0.176 4.164 4.340 0.001 0.000 0.232 166 R C 2.041 178.342 176.300 0.002 0.000 1.117 166 R CA 1.435 57.533 56.100 -0.003 0.000 0.981 166 R CB -0.102 30.195 30.300 -0.006 0.000 0.870 166 R HN 0.468 nan 8.270 nan 0.000 0.451 167 K N -0.080 120.322 120.400 0.004 0.000 2.486 167 K HA 0.010 4.331 4.320 0.001 0.000 0.194 167 K C 0.968 177.575 176.600 0.011 0.000 1.033 167 K CA 1.270 57.562 56.287 0.007 0.000 1.004 167 K CB 0.381 32.885 32.500 0.007 0.000 0.798 167 K HN 0.189 nan 8.250 nan 0.000 0.495 168 S N -0.667 115.041 115.700 0.012 0.000 2.539 168 S HA 0.286 4.757 4.470 0.001 0.000 0.221 168 S C 1.273 175.885 174.600 0.019 0.000 0.987 168 S CA 0.026 58.237 58.200 0.018 0.000 0.929 168 S CB 0.434 63.646 63.200 0.020 0.000 0.832 168 S HN 0.534 nan 8.310 nan 0.000 0.492 169 G N 1.664 110.473 108.800 0.015 0.000 2.159 169 G HA2 -0.195 3.765 3.960 0.001 0.000 0.256 169 G HA3 -0.195 3.765 3.960 0.001 0.000 0.256 169 G C -0.041 174.869 174.900 0.017 0.000 0.977 169 G CA 0.076 45.187 45.100 0.017 0.000 0.652 169 G HN 0.502 nan 8.290 nan 0.000 0.531 170 I N 1.700 122.276 120.570 0.010 0.000 2.396 170 I HA 0.336 4.506 4.170 0.001 0.000 0.289 170 I C 0.820 176.930 176.117 -0.012 0.000 1.056 170 I CA -0.651 60.652 61.300 0.005 0.000 1.365 170 I CB 0.628 38.630 38.000 0.003 0.000 1.407 170 I HN 0.023 nan 8.210 nan 0.000 0.509 171 R N 5.066 125.551 120.500 -0.026 0.000 2.531 171 R HA 0.574 4.915 4.340 0.001 0.000 0.273 171 R C -0.603 175.660 176.300 -0.062 0.000 1.070 171 R CA -0.747 55.306 56.100 -0.078 0.000 1.112 171 R CB 0.988 31.170 30.300 -0.196 0.000 1.049 171 R HN 0.341 nan 8.270 nan 0.000 0.508 172 V N 3.814 123.689 119.914 -0.065 0.000 2.577 172 V HA 0.475 4.595 4.120 0.001 0.000 0.303 172 V C 0.086 176.153 176.094 -0.044 0.000 1.042 172 V CA -0.670 61.605 62.300 -0.043 0.000 0.872 172 V CB 2.058 33.864 31.823 -0.029 0.000 0.998 172 V HN 0.548 nan 8.190 nan 0.000 0.423 173 I N 3.289 123.840 120.570 -0.031 0.000 2.433 173 I HA 0.584 4.755 4.170 0.001 0.000 0.292 173 I C 0.005 176.111 176.117 -0.019 0.000 1.001 173 I CA -0.163 61.124 61.300 -0.022 0.000 1.119 173 I CB 2.132 40.125 38.000 -0.012 0.000 1.289 173 I HN 0.652 nan 8.210 nan 0.000 0.438 174 S N 6.322 122.010 115.700 -0.019 0.000 2.536 174 S HA 0.685 5.155 4.470 0.001 0.000 0.298 174 S C -0.499 174.084 174.600 -0.027 0.000 1.083 174 S CA -0.680 57.507 58.200 -0.022 0.000 0.995 174 S CB 1.117 64.304 63.200 -0.022 0.000 1.058 174 S HN 0.448 nan 8.310 nan 0.000 0.488 175 L N 2.298 123.502 121.223 -0.032 0.000 2.468 175 L HA 0.370 4.710 4.340 0.001 0.000 0.254 175 L C 0.648 177.481 176.870 -0.062 0.000 1.171 175 L CA -0.683 54.132 54.840 -0.042 0.000 0.809 175 L CB 0.775 42.811 42.059 -0.039 0.000 1.155 175 L HN 0.624 nan 8.230 nan 0.000 0.473 176 S N 2.554 118.205 115.700 -0.081 0.000 3.900 176 S HA 0.232 4.703 4.470 0.001 0.000 0.248 176 S C 0.064 174.548 174.600 -0.193 0.000 1.310 176 S CA -0.295 57.832 58.200 -0.123 0.000 0.915 176 S CB -0.679 62.449 63.200 -0.121 0.000 1.588 176 S HN 0.387 nan 8.310 nan 0.000 0.472 177 M N 0.038 119.535 119.600 -0.172 0.000 2.679 177 M HA 0.722 5.203 4.480 0.001 0.000 0.287 177 M C -0.672 175.462 176.300 -0.277 0.000 1.202 177 M CA -0.718 54.460 55.300 -0.203 0.000 0.911 177 M CB 0.555 33.120 32.600 -0.057 0.000 1.556 177 M HN 0.078 nan 8.290 nan 0.000 0.511 178 F N 0.224 120.172 119.950 -0.003 0.000 2.362 178 F HA 0.751 5.278 4.527 0.001 0.000 0.311 178 F C 1.180 176.978 175.800 -0.003 0.000 1.161 178 F CA 0.858 58.856 58.000 -0.003 0.000 1.085 178 F CB 0.869 39.867 39.000 -0.003 0.000 1.311 178 F HN 0.969 nan 8.300 nan 0.000 0.524 179 G N 0.084 109.018 108.800 0.223 0.000 2.712 179 G HA2 -0.107 3.853 3.960 0.001 0.000 0.683 179 G HA3 -0.107 3.853 3.960 0.001 0.000 0.683 179 G C 0.309 175.249 174.900 0.067 0.000 1.320 179 G CA -0.340 44.828 45.100 0.113 0.000 0.847 179 G HN 1.099 nan 8.290 nan 0.000 0.553 180 S N -1.233 114.493 115.700 0.044 0.000 2.528 180 S HA 0.171 4.642 4.470 0.001 0.000 0.219 180 S C 2.277 176.886 174.600 0.015 0.000 0.985 180 S CA 1.460 59.676 58.200 0.027 0.000 0.914 180 S CB 0.535 63.747 63.200 0.021 0.000 0.776 180 S HN 1.315 nan 8.310 nan 0.000 0.526 181 V N 3.406 123.329 119.914 0.015 0.000 2.282 181 V HA -0.115 4.006 4.120 0.001 0.000 0.249 181 V C -0.381 175.711 176.094 -0.003 0.000 1.057 181 V CA 2.117 64.420 62.300 0.005 0.000 1.032 181 V CB -1.565 30.262 31.823 0.006 0.000 0.645 181 V HN 0.371 nan 8.190 nan 0.000 0.447 182 P HA -0.157 nan 4.420 nan 0.000 0.216 182 P C 1.223 178.515 177.300 -0.013 0.000 1.153 182 P CA 1.655 64.744 63.100 -0.018 0.000 0.858 182 P CB -0.103 31.578 31.700 -0.031 0.000 0.789 183 D N -0.862 119.534 120.400 -0.007 0.000 2.149 183 D HA -0.116 4.524 4.640 0.001 0.000 0.198 183 D C 1.737 178.034 176.300 -0.006 0.000 0.990 183 D CA 1.563 55.560 54.000 -0.005 0.000 0.839 183 D CB -0.455 40.345 40.800 0.001 0.000 0.948 183 D HN 0.186 nan 8.370 nan 0.000 0.460 184 V N -1.913 117.997 119.914 -0.006 0.000 3.608 184 V HA 0.413 4.533 4.120 0.001 0.000 0.269 184 V C 0.991 177.078 176.094 -0.012 0.000 1.245 184 V CA -0.060 62.235 62.300 -0.007 0.000 1.138 184 V CB -0.603 31.218 31.823 -0.004 0.000 0.841 184 V HN 0.036 nan 8.190 nan 0.000 0.451 185 A N 0.812 123.623 122.820 -0.014 0.000 2.366 185 A HA 0.282 4.603 4.320 0.001 0.000 0.249 185 A C 1.189 178.758 177.584 -0.024 0.000 1.084 185 A CA 0.319 52.344 52.037 -0.020 0.000 0.794 185 A CB 0.066 19.055 19.000 -0.019 0.000 1.034 185 A HN 0.365 nan 8.150 nan 0.000 0.491 186 D N -0.915 119.463 120.400 -0.035 0.000 2.178 186 D HA 0.014 4.655 4.640 0.001 0.000 0.202 186 D C 0.358 176.640 176.300 -0.030 0.000 0.974 186 D CA 1.806 55.780 54.000 -0.044 0.000 0.841 186 D CB 0.271 41.024 40.800 -0.079 0.000 0.953 186 D HN 0.243 nan 8.370 nan 0.000 0.478 187 V N -0.170 119.732 119.914 -0.020 0.000 3.204 187 V HA 0.301 4.421 4.120 0.001 0.000 0.298 187 V C -1.625 174.466 176.094 -0.005 0.000 1.328 187 V CA -0.738 61.561 62.300 -0.001 0.000 1.035 187 V CB 2.622 34.462 31.823 0.028 0.000 1.095 187 V HN -0.252 nan 8.190 nan 0.000 0.442 188 V N 5.999 125.910 119.914 -0.005 0.000 2.448 188 V HA 0.637 4.757 4.120 0.001 0.000 0.295 188 V C -0.691 175.395 176.094 -0.014 0.000 1.025 188 V CA -0.575 61.714 62.300 -0.017 0.000 0.859 188 V CB 1.617 33.424 31.823 -0.027 0.000 0.988 188 V HN 0.603 nan 8.190 nan 0.000 0.431 189 I N 2.986 123.544 120.570 -0.021 0.000 2.465 189 I HA 0.366 4.536 4.170 0.001 0.000 0.291 189 I C 1.163 177.259 176.117 -0.035 0.000 1.014 189 I CA 0.028 61.313 61.300 -0.023 0.000 1.093 189 I CB 1.883 39.869 38.000 -0.022 0.000 1.267 189 I HN 0.670 nan 8.210 nan 0.000 0.431 190 S N 3.757 119.435 115.700 -0.037 0.000 2.345 190 S HA -0.119 4.351 4.470 0.001 0.000 0.219 190 S C 0.613 175.190 174.600 -0.039 0.000 1.031 190 S CA 0.920 59.093 58.200 -0.044 0.000 0.984 190 S CB -0.044 63.131 63.200 -0.041 0.000 0.874 190 S HN 0.747 nan 8.310 nan 0.000 0.451 191 D N 1.489 121.868 120.400 -0.034 0.000 2.343 191 D HA 0.216 4.856 4.640 0.001 0.000 0.255 191 D C -1.132 175.149 176.300 -0.031 0.000 1.187 191 D CA -2.038 51.943 54.000 -0.031 0.000 0.875 191 D CB 1.425 42.207 40.800 -0.030 0.000 1.136 191 D HN 0.119 nan 8.370 nan 0.000 0.469 192 P HA -0.177 nan 4.420 nan 0.000 0.216 192 P C 1.435 178.720 177.300 -0.024 0.000 1.153 192 P CA 0.633 63.719 63.100 -0.024 0.000 0.848 192 P CB 0.242 31.930 31.700 -0.020 0.000 0.787 193 V N 0.400 120.300 119.914 -0.024 0.000 2.343 193 V HA -0.222 3.899 4.120 0.001 0.000 0.247 193 V C 2.904 178.978 176.094 -0.033 0.000 1.051 193 V CA 2.061 64.346 62.300 -0.025 0.000 1.036 193 V CB -1.138 30.672 31.823 -0.022 0.000 0.654 193 V HN 0.056 nan 8.190 nan 0.000 0.451 194 M N 0.070 119.646 119.600 -0.041 0.000 2.159 194 M HA -0.146 4.334 4.480 0.001 0.000 0.263 194 M C 2.181 178.441 176.300 -0.066 0.000 1.063 194 M CA 2.064 57.329 55.300 -0.059 0.000 1.110 194 M CB -0.284 32.279 32.600 -0.062 0.000 1.374 194 M HN 0.352 nan 8.290 nan 0.000 0.411 195 A N 0.187 122.979 122.820 -0.047 0.000 1.908 195 A HA -0.098 4.223 4.320 0.001 0.000 0.218 195 A C 2.254 179.820 177.584 -0.030 0.000 1.181 195 A CA 1.956 53.970 52.037 -0.037 0.000 0.627 195 A CB -1.665 17.319 19.000 -0.027 0.000 0.818 195 A HN 0.638 nan 8.150 nan 0.000 0.445 196 G N -0.629 108.156 108.800 -0.026 0.000 2.402 196 G HA2 -0.195 3.765 3.960 0.001 0.000 0.216 196 G HA3 -0.195 3.765 3.960 0.001 0.000 0.216 196 G C 1.788 176.680 174.900 -0.013 0.000 1.162 196 G CA 2.120 47.211 45.100 -0.014 0.000 0.777 196 G HN 0.721 nan 8.290 nan 0.000 0.539 197 T N -0.120 114.415 114.554 -0.031 0.000 2.788 197 T HA 0.018 4.368 4.350 0.001 0.000 0.268 197 T C 2.432 177.096 174.700 -0.061 0.000 1.044 197 T CA 1.106 63.187 62.100 -0.032 0.000 1.139 197 T CB -0.303 68.534 68.868 -0.052 0.000 0.867 197 T HN 0.182 nan 8.240 nan 0.000 0.454 198 L N 0.906 122.057 121.223 -0.119 0.000 2.093 198 L HA 0.104 4.444 4.340 0.001 0.000 0.208 198 L C 3.367 180.258 176.870 0.035 0.000 1.085 198 L CA 1.026 55.745 54.840 -0.203 0.000 0.755 198 L CB -0.796 41.095 42.059 -0.280 0.000 0.904 198 L HN 0.388 nan 8.230 nan 0.000 0.435 199 A N -0.211 122.638 122.820 0.049 0.000 1.908 199 A HA -0.162 4.159 4.320 0.001 0.000 0.218 199 A C 2.342 179.993 177.584 0.111 0.000 1.181 199 A CA 1.899 53.992 52.037 0.093 0.000 0.627 199 A CB -0.795 18.230 19.000 0.042 0.000 0.818 199 A HN 0.193 nan 8.150 nan 0.000 0.445 200 V N -0.243 119.708 119.914 0.063 0.000 2.358 200 V HA -0.285 3.835 4.120 0.001 0.000 0.246 200 V C 2.630 178.723 176.094 -0.001 0.000 1.047 200 V CA 2.127 64.446 62.300 0.033 0.000 1.035 200 V CB -0.650 31.209 31.823 0.059 0.000 0.658 200 V HN 0.569 nan 8.190 nan 0.000 0.452 201 M N -0.831 118.810 119.600 0.068 0.000 2.149 201 M HA -0.206 4.274 4.480 0.001 0.000 0.261 201 M C 2.312 178.746 176.300 0.224 0.000 1.064 201 M CA 1.956 57.327 55.300 0.118 0.000 1.102 201 M CB -0.728 31.925 32.600 0.089 0.000 1.369 201 M HN 0.490 nan 8.290 nan 0.000 0.408 202 H N 0.705 119.940 119.070 0.274 0.000 2.353 202 H HA -0.096 4.460 4.556 0.001 0.000 0.300 202 H C 1.910 177.264 175.328 0.043 0.000 1.090 202 H CA 1.742 57.914 56.048 0.205 0.000 1.327 202 H CB -0.013 29.864 29.762 0.192 0.000 1.383 202 H HN 0.361 nan 8.280 nan 0.000 0.508 203 I N 0.515 121.091 120.570 0.009 0.000 2.202 203 I HA -0.172 3.999 4.170 0.001 0.000 0.242 203 I C 1.373 177.398 176.117 -0.154 0.000 1.091 203 I CA 0.494 61.753 61.300 -0.068 0.000 1.368 203 I CB -0.257 37.741 38.000 -0.002 0.000 1.058 203 I HN 0.095 nan 8.210 nan 0.000 0.410 204 S N 1.175 116.751 115.700 -0.208 0.000 2.544 204 S HA -0.074 4.396 4.470 0.001 0.000 0.290 204 S C 1.020 175.510 174.600 -0.183 0.000 1.276 204 S CA -0.044 57.978 58.200 -0.296 0.000 1.075 204 S CB 0.416 63.162 63.200 -0.756 0.000 0.849 204 S HN 0.242 nan 8.310 nan 0.000 0.494 205 E N 3.332 123.460 120.200 -0.120 0.000 2.347 205 E HA -0.060 4.290 4.350 0.001 0.000 0.196 205 E C 1.619 178.201 176.600 -0.029 0.000 1.008 205 E CA 0.723 57.080 56.400 -0.071 0.000 0.852 205 E CB 0.144 29.816 29.700 -0.048 0.000 0.783 205 E HN 0.704 nan 8.360 nan 0.000 0.505 206 K N 0.467 120.865 120.400 -0.004 0.000 2.243 206 K HA 0.123 4.443 4.320 0.001 0.000 0.201 206 K C 0.763 177.436 176.600 0.122 0.000 1.051 206 K CA 0.392 56.730 56.287 0.085 0.000 0.970 206 K CB 0.339 32.959 32.500 0.201 0.000 0.755 206 K HN -0.052 nan 8.250 nan 0.000 0.465 207 A N 1.394 124.282 122.820 0.113 0.000 2.310 207 A HA 0.239 4.559 4.320 0.001 0.000 0.299 207 A C 0.193 177.833 177.584 0.093 0.000 1.147 207 A CA -0.501 51.627 52.037 0.152 0.000 0.818 207 A CB 0.770 19.889 19.000 0.197 0.000 1.096 207 A HN -0.023 nan 8.150 nan 0.000 0.495 208 K N 1.068 121.533 120.400 0.108 0.000 2.366 208 K HA 0.093 4.413 4.320 0.001 0.000 0.198 208 K C 0.184 176.835 176.600 0.085 0.000 1.044 208 K CA 0.158 56.487 56.287 0.071 0.000 0.973 208 K CB -0.252 32.287 32.500 0.064 0.000 0.767 208 K HN 0.605 nan 8.250 nan 0.000 0.475 209 F N 2.113 122.071 119.950 0.013 0.000 2.607 209 F HA 0.040 4.568 4.527 0.001 0.000 0.374 209 F C 0.071 175.886 175.800 0.025 0.000 1.104 209 F CA 0.204 58.220 58.000 0.027 0.000 1.296 209 F CB 0.402 39.429 39.000 0.045 0.000 1.085 209 F HN -0.009 nan 8.300 nan 0.000 0.584 210 D N 5.966 125.832 120.400 -0.890 0.000 2.990 210 D HA 0.134 4.774 4.640 0.001 0.000 0.227 210 D C 0.700 176.612 176.300 -0.647 0.000 1.249 210 D CA -0.442 53.247 54.000 -0.519 0.000 0.891 210 D CB 1.651 42.300 40.800 -0.252 0.000 1.647 210 D HN 0.654 nan 8.370 nan 0.000 0.530 211 L N 1.848 122.951 121.223 -0.200 0.000 2.081 211 L HA -0.166 4.175 4.340 0.001 0.000 0.212 211 L C 1.420 178.190 176.870 -0.166 0.000 1.080 211 L CA 1.144 55.837 54.840 -0.246 0.000 0.754 211 L CB -0.078 41.817 42.059 -0.273 0.000 0.893 211 L HN 0.432 nan 8.230 nan 0.000 0.433 212 D N -0.467 119.872 120.400 -0.102 0.000 2.347 212 D HA -0.066 4.574 4.640 0.001 0.000 0.215 212 D C 1.999 178.249 176.300 -0.084 0.000 0.976 212 D CA 0.643 54.601 54.000 -0.071 0.000 0.884 212 D CB 0.041 40.822 40.800 -0.031 0.000 0.915 212 D HN 0.325 nan 8.370 nan 0.000 0.526 213 R N 0.497 120.916 120.500 -0.135 0.000 2.300 213 R HA 0.055 4.395 4.340 0.001 0.000 0.199 213 R C 1.113 177.364 176.300 -0.083 0.000 0.920 213 R CA 0.196 56.233 56.100 -0.106 0.000 1.046 213 R CB 0.753 30.979 30.300 -0.123 0.000 0.984 213 R HN 0.075 nan 8.270 nan 0.000 0.493 214 V N -1.292 118.567 119.914 -0.092 0.000 2.887 214 V HA 0.324 4.444 4.120 0.001 0.000 0.370 214 V C -0.126 175.966 176.094 -0.005 0.000 1.322 214 V CA -0.701 61.586 62.300 -0.022 0.000 1.267 214 V CB -0.060 31.785 31.823 0.037 0.000 1.344 214 V HN -0.136 nan 8.190 nan 0.000 0.573 215 K N 1.238 121.627 120.400 -0.018 0.000 2.090 215 K HA 0.598 4.919 4.320 0.001 0.000 0.250 215 K C 1.198 177.797 176.600 -0.002 0.000 1.004 215 K CA 0.230 56.511 56.287 -0.010 0.000 0.919 215 K CB 0.997 33.487 32.500 -0.016 0.000 1.045 215 K HN 0.825 nan 8.250 nan 0.000 0.471 216 G N 1.726 110.526 108.800 -0.000 0.000 2.221 216 G HA2 -0.251 3.709 3.960 0.001 0.000 0.265 216 G HA3 -0.251 3.709 3.960 0.001 0.000 0.265 216 G C 0.218 175.121 174.900 0.006 0.000 1.041 216 G CA 0.187 45.288 45.100 0.002 0.000 0.807 216 G HN 0.329 nan 8.290 nan 0.000 0.502 217 R N 0.000 120.506 120.500 0.010 0.000 2.786 217 R HA 0.000 4.340 4.340 0.001 0.000 0.208 217 R CA 0.000 56.108 56.100 0.014 0.000 0.921 217 R CB 0.000 30.314 30.300 0.023 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535