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 1vr0_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXKIDLIISA DDIKEEKVKN KTAVVIDXLR ATSVITTALN NGCKRVVPVL DATA SEQUENCE TVEEALKKVK EYGKDAILGG ERKGLKIEGF DFSNSPXEYT EDVVKGKTLI DATA SEQUENCE XTTTNGTRAI KGSETARDIL IGSVLNGEAV AEKIVELNND VVIVNAGTYG DATA SEQUENCE EFSIDDFICS GYIINCVXDR XKKLELTDAA TTAQYVYKTN EDIKGFVKYA DATA SEQUENCE KHYKRIXELG LKKDFEYCCK KDIVKLVPQY TNGEIL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.323 175.328 -0.008 0.000 0.993 0 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 0 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 3 I N 1.578 122.144 120.570 -0.006 0.000 2.466 3 I HA 0.331 4.501 4.170 0.000 0.000 0.289 3 I C -0.800 175.314 176.117 -0.005 0.000 1.026 3 I CA -0.623 60.667 61.300 -0.016 0.000 1.078 3 I CB 1.822 39.801 38.000 -0.035 0.000 1.249 3 I HN 0.557 nan 8.210 nan 0.000 0.429 4 D N 5.476 125.875 120.400 -0.002 0.000 2.497 4 D HA 0.723 5.363 4.640 0.000 0.000 0.243 4 D C -1.505 174.800 176.300 0.008 0.000 1.039 4 D CA -0.415 53.593 54.000 0.012 0.000 1.052 4 D CB 2.636 43.448 40.800 0.019 0.000 1.344 4 D HN 0.415 nan 8.370 nan 0.000 0.553 5 L N 1.254 122.497 121.223 0.032 0.000 2.455 5 L HA 0.575 4.915 4.340 0.000 0.000 0.264 5 L C -1.429 175.479 176.870 0.065 0.000 0.968 5 L CA -0.565 54.298 54.840 0.038 0.000 0.827 5 L CB 1.569 43.659 42.059 0.052 0.000 1.317 5 L HN 0.391 nan 8.230 nan 0.000 0.407 6 I N 5.166 125.764 120.570 0.046 0.000 2.404 6 I HA 0.293 4.463 4.170 0.000 0.000 0.293 6 I C 1.005 177.147 176.117 0.042 0.000 0.992 6 I CA -0.553 60.776 61.300 0.049 0.000 1.149 6 I CB 2.132 40.149 38.000 0.028 0.000 1.315 6 I HN 0.707 nan 8.210 nan 0.000 0.446 7 I N 2.314 122.919 120.570 0.058 0.000 3.419 7 I HA 0.185 4.355 4.170 0.000 0.000 0.286 7 I C 0.639 176.747 176.117 -0.015 0.000 1.268 7 I CA 0.233 61.541 61.300 0.012 0.000 1.414 7 I CB 0.055 38.138 38.000 0.138 0.000 1.074 7 I HN 0.539 nan 8.210 nan 0.000 0.457 8 S N -0.416 115.291 115.700 0.012 0.000 2.597 8 S HA 0.635 5.105 4.470 0.000 0.000 0.274 8 S C 0.499 175.100 174.600 0.001 0.000 1.132 8 S CA -0.309 57.893 58.200 0.003 0.000 0.835 8 S CB 1.109 64.330 63.200 0.034 0.000 1.092 8 S HN 0.185 nan 8.310 nan 0.000 0.457 9 A N 1.117 123.929 122.820 -0.014 0.000 1.986 9 A HA -0.034 4.286 4.320 0.000 0.000 0.220 9 A C 1.382 178.968 177.584 0.003 0.000 1.171 9 A CA 2.037 54.065 52.037 -0.015 0.000 0.640 9 A CB -0.876 18.104 19.000 -0.033 0.000 0.811 9 A HN 0.825 nan 8.150 nan 0.000 0.451 10 D N -0.282 120.127 120.400 0.016 0.000 2.340 10 D HA 0.018 4.658 4.640 0.000 0.000 0.220 10 D C 0.131 176.449 176.300 0.031 0.000 1.039 10 D CA 0.416 54.432 54.000 0.026 0.000 0.866 10 D CB 0.072 40.895 40.800 0.038 0.000 0.913 10 D HN 0.425 nan 8.370 nan 0.000 0.523 11 D N 0.108 120.527 120.400 0.031 0.000 2.479 11 D HA 0.136 4.776 4.640 0.000 0.000 0.218 11 D C 0.652 176.970 176.300 0.031 0.000 1.177 11 D CA -0.194 53.828 54.000 0.037 0.000 0.830 11 D CB 1.473 42.304 40.800 0.052 0.000 1.014 11 D HN 0.203 nan 8.370 nan 0.000 0.503 12 I N 1.416 121.999 120.570 0.022 0.000 2.556 12 I HA 0.030 4.200 4.170 0.000 0.000 0.284 12 I C 0.366 176.495 176.117 0.020 0.000 1.114 12 I CA 0.446 61.757 61.300 0.018 0.000 1.418 12 I CB 0.535 38.541 38.000 0.011 0.000 1.394 12 I HN -0.455 nan 8.210 nan 0.000 0.552 13 K N 5.435 125.848 120.400 0.022 0.000 2.345 13 K HA 0.249 4.569 4.320 0.000 0.000 0.255 13 K C 0.495 177.107 176.600 0.020 0.000 0.934 13 K CA -0.672 55.628 56.287 0.021 0.000 0.801 13 K CB 2.101 34.615 32.500 0.022 0.000 1.137 13 K HN 0.452 nan 8.250 nan 0.000 0.424 14 E N 2.172 122.383 120.200 0.019 0.000 2.108 14 E HA -0.295 4.055 4.350 0.000 0.000 0.203 14 E C 1.423 178.033 176.600 0.018 0.000 1.022 14 E CA 1.876 58.288 56.400 0.019 0.000 0.823 14 E CB 0.289 30.000 29.700 0.019 0.000 0.744 14 E HN 0.645 nan 8.360 nan 0.000 0.456 15 E N 0.836 121.046 120.200 0.017 0.000 2.265 15 E HA -0.206 4.144 4.350 0.000 0.000 0.196 15 E C 1.366 177.976 176.600 0.017 0.000 0.996 15 E CA 1.110 57.520 56.400 0.016 0.000 0.832 15 E CB -0.197 29.512 29.700 0.016 0.000 0.756 15 E HN 0.194 nan 8.360 nan 0.000 0.491 16 K N 0.304 120.715 120.400 0.018 0.000 2.400 16 K HA 0.112 4.432 4.320 0.000 0.000 0.194 16 K C 1.718 178.328 176.600 0.017 0.000 1.033 16 K CA 0.293 56.592 56.287 0.019 0.000 1.021 16 K CB 0.685 33.199 32.500 0.022 0.000 0.808 16 K HN -0.026 nan 8.250 nan 0.000 0.505 17 V N 1.356 121.280 119.914 0.017 0.000 3.151 17 V HA -0.051 4.069 4.120 0.000 0.000 0.241 17 V C 0.091 176.195 176.094 0.017 0.000 1.173 17 V CA 0.087 62.397 62.300 0.016 0.000 1.154 17 V CB 0.383 32.217 31.823 0.018 0.000 0.898 17 V HN 0.259 nan 8.190 nan 0.000 0.473 18 K N 1.522 121.932 120.400 0.017 0.000 2.489 18 K HA 0.028 4.348 4.320 0.000 0.000 0.278 18 K C 0.419 177.027 176.600 0.014 0.000 1.000 18 K CA 0.559 56.856 56.287 0.017 0.000 1.012 18 K CB -0.072 32.438 32.500 0.016 0.000 0.903 18 K HN 0.279 nan 8.250 nan 0.000 0.485 19 N N -0.217 118.490 118.700 0.013 0.000 2.815 19 N HA -0.199 4.541 4.740 0.000 0.000 0.247 19 N C -0.914 174.601 175.510 0.008 0.000 1.030 19 N CA 1.431 54.486 53.050 0.009 0.000 0.881 19 N CB -1.083 37.409 38.487 0.008 0.000 1.134 19 N HN 0.721 nan 8.380 nan 0.000 0.582 20 K N 0.360 120.766 120.400 0.009 0.000 2.177 20 K HA 0.396 4.716 4.320 0.000 0.000 0.238 20 K C 0.242 176.844 176.600 0.004 0.000 1.015 20 K CA -0.346 55.944 56.287 0.006 0.000 0.922 20 K CB 0.627 33.131 32.500 0.006 0.000 1.127 20 K HN -0.150 nan 8.250 nan 0.000 0.469 21 T N 1.587 116.140 114.554 -0.002 0.000 2.723 21 T HA 0.267 4.617 4.350 0.000 0.000 0.297 21 T C -0.432 174.264 174.700 -0.005 0.000 0.925 21 T CA -0.427 61.670 62.100 -0.005 0.000 1.030 21 T CB 0.477 69.336 68.868 -0.014 0.000 0.905 21 T HN 0.546 nan 8.240 nan 0.000 0.502 22 A N 3.811 126.632 122.820 0.003 0.000 2.290 22 A HA 0.661 4.981 4.320 0.000 0.000 0.310 22 A C -0.192 177.387 177.584 -0.007 0.000 1.202 22 A CA -0.613 51.424 52.037 -0.000 0.000 0.837 22 A CB 0.663 19.670 19.000 0.011 0.000 1.139 22 A HN 0.653 nan 8.150 nan 0.000 0.509 23 V N 4.060 123.962 119.914 -0.021 0.000 2.350 23 V HA 0.290 4.410 4.120 0.000 0.000 0.285 23 V C -0.156 175.918 176.094 -0.033 0.000 1.014 23 V CA -0.501 61.781 62.300 -0.030 0.000 0.831 23 V CB 1.296 33.091 31.823 -0.047 0.000 1.000 23 V HN 0.638 nan 8.190 nan 0.000 0.433 24 V N 6.858 126.752 119.914 -0.033 0.000 2.465 24 V HA 0.485 4.605 4.120 0.000 0.000 0.279 24 V C -0.054 176.015 176.094 -0.041 0.000 1.045 24 V CA -0.243 62.032 62.300 -0.042 0.000 0.938 24 V CB 1.542 33.331 31.823 -0.058 0.000 0.986 24 V HN 0.674 nan 8.190 nan 0.000 0.467 25 I N 4.335 124.881 120.570 -0.040 0.000 2.447 25 I HA 0.531 4.701 4.170 0.000 0.000 0.287 25 I C -0.608 175.489 176.117 -0.032 0.000 1.023 25 I CA -0.101 61.180 61.300 -0.031 0.000 1.083 25 I CB 1.913 39.897 38.000 -0.027 0.000 1.245 25 I HN 0.639 nan 8.210 nan 0.000 0.434 29 R N -0.266 120.326 120.500 0.154 0.000 2.551 29 R HA 0.297 4.637 4.340 0.000 0.000 0.316 29 R C 1.748 178.089 176.300 0.068 0.000 0.934 29 R CA 0.599 56.773 56.100 0.123 0.000 1.117 29 R CB 0.890 31.271 30.300 0.136 0.000 1.626 29 R HN 0.515 nan 8.270 nan 0.000 0.513 30 A N 1.307 124.149 122.820 0.036 0.000 1.892 30 A HA -0.219 4.101 4.320 0.000 0.000 0.218 30 A C 2.136 179.705 177.584 -0.025 0.000 1.188 30 A CA 2.455 54.489 52.037 -0.005 0.000 0.631 30 A CB -0.840 18.146 19.000 -0.023 0.000 0.822 30 A HN 0.378 nan 8.150 nan 0.000 0.447 31 T N -3.531 111.014 114.554 -0.015 0.000 3.023 31 T HA 0.017 4.367 4.350 0.000 0.000 0.266 31 T C 1.860 176.557 174.700 -0.005 0.000 1.093 31 T CA 1.380 63.467 62.100 -0.022 0.000 1.129 31 T CB -0.218 68.637 68.868 -0.021 0.000 0.899 31 T HN 0.264 nan 8.240 nan 0.000 0.491 32 S N 0.981 116.696 115.700 0.024 0.000 2.387 32 S HA 0.019 4.489 4.470 0.000 0.000 0.226 32 S C 2.148 176.783 174.600 0.060 0.000 1.026 32 S CA 0.717 58.955 58.200 0.062 0.000 0.972 32 S CB -0.423 62.846 63.200 0.114 0.000 0.814 32 S HN 0.371 nan 8.310 nan 0.000 0.477 33 V N 2.129 122.042 119.914 -0.001 0.000 2.244 33 V HA -0.157 3.963 4.120 0.000 0.000 0.244 33 V C 2.079 178.060 176.094 -0.189 0.000 1.042 33 V CA 1.610 63.836 62.300 -0.122 0.000 1.006 33 V CB -0.604 31.095 31.823 -0.207 0.000 0.641 33 V HN 0.411 nan 8.190 nan 0.000 0.446 34 I N -0.055 120.426 120.570 -0.147 0.000 2.151 34 I HA -0.300 3.870 4.170 0.000 0.000 0.243 34 I C 2.555 178.623 176.117 -0.081 0.000 1.080 34 I CA 2.131 63.353 61.300 -0.129 0.000 1.339 34 I CB -0.705 37.243 38.000 -0.086 0.000 1.039 34 I HN 0.322 nan 8.210 nan 0.000 0.409 35 T N -0.235 114.294 114.554 -0.042 0.000 2.684 35 T HA -0.186 4.164 4.350 0.000 0.000 0.267 35 T C 1.911 176.612 174.700 0.001 0.000 1.036 35 T CA 2.114 64.205 62.100 -0.015 0.000 1.148 35 T CB -0.376 68.491 68.868 -0.001 0.000 0.863 35 T HN 0.392 nan 8.240 nan 0.000 0.436 36 T N 1.859 116.426 114.554 0.022 0.000 2.737 36 T HA 0.023 4.373 4.350 0.000 0.000 0.265 36 T C 2.414 177.120 174.700 0.010 0.000 1.038 36 T CA 1.129 63.265 62.100 0.060 0.000 1.144 36 T CB -0.580 68.364 68.868 0.127 0.000 0.866 36 T HN 0.417 nan 8.240 nan 0.000 0.434 37 A N 1.206 123.993 122.820 -0.054 0.000 1.883 37 A HA -0.029 4.291 4.320 0.000 0.000 0.217 37 A C 2.310 179.875 177.584 -0.031 0.000 1.186 37 A CA 1.375 53.377 52.037 -0.059 0.000 0.624 37 A CB -0.959 17.925 19.000 -0.194 0.000 0.822 37 A HN 0.456 nan 8.150 nan 0.000 0.444 38 L N -0.598 120.601 121.223 -0.040 0.000 2.083 38 L HA -0.189 4.151 4.340 0.000 0.000 0.209 38 L C 2.453 179.317 176.870 -0.010 0.000 1.083 38 L CA 1.542 56.367 54.840 -0.024 0.000 0.752 38 L CB -0.500 41.543 42.059 -0.026 0.000 0.899 38 L HN 0.515 nan 8.230 nan 0.000 0.433 39 N N 0.165 118.863 118.700 -0.002 0.000 2.223 39 N HA -0.180 4.560 4.740 0.000 0.000 0.185 39 N C 1.184 176.699 175.510 0.010 0.000 1.016 39 N CA 1.044 54.098 53.050 0.007 0.000 0.863 39 N CB -0.013 38.485 38.487 0.019 0.000 0.983 39 N HN 0.202 nan 8.380 nan 0.000 0.429 40 N N -0.498 118.207 118.700 0.010 0.000 2.313 40 N HA 0.176 4.916 4.740 0.000 0.000 0.207 40 N C 0.533 176.045 175.510 0.003 0.000 1.141 40 N CA 0.753 53.808 53.050 0.008 0.000 0.830 40 N CB 0.412 38.905 38.487 0.010 0.000 1.008 40 N HN 0.374 nan 8.380 nan 0.000 0.481 41 G N -0.020 108.780 108.800 0.001 0.000 2.159 41 G HA2 -0.269 3.691 3.960 0.000 0.000 0.227 41 G HA3 -0.269 3.691 3.960 0.000 0.000 0.227 41 G C 0.350 175.250 174.900 -0.000 0.000 0.986 41 G CA -0.067 45.033 45.100 0.000 0.000 0.651 41 G HN 0.487 nan 8.290 nan 0.000 0.523 42 C N 0.763 120.061 119.300 -0.003 0.000 2.611 42 C HA 0.467 4.927 4.460 0.000 0.000 0.416 42 C C 2.301 177.283 174.990 -0.013 0.000 1.366 42 C CA 1.221 60.235 59.018 -0.006 0.000 1.761 42 C CB 0.600 28.330 27.740 -0.016 0.000 2.619 42 C HN 0.665 nan 8.230 nan 0.000 0.606 43 K N 3.347 123.738 120.400 -0.015 0.000 2.031 43 K HA 0.012 4.332 4.320 0.000 0.000 0.205 43 K C 0.768 177.350 176.600 -0.030 0.000 1.049 43 K CA 1.167 57.444 56.287 -0.016 0.000 0.939 43 K CB 0.081 32.575 32.500 -0.010 0.000 0.717 43 K HN 0.894 nan 8.250 nan 0.000 0.438 44 R N -1.325 119.142 120.500 -0.056 0.000 2.692 44 R HA 0.401 4.741 4.340 0.000 0.000 0.269 44 R C -1.749 174.493 176.300 -0.096 0.000 1.030 44 R CA -1.068 54.989 56.100 -0.071 0.000 0.882 44 R CB 1.580 31.826 30.300 -0.090 0.000 1.250 44 R HN -0.139 nan 8.270 nan 0.000 0.465 45 V N 1.868 121.737 119.914 -0.074 0.000 2.459 45 V HA 0.446 4.566 4.120 0.000 0.000 0.295 45 V C -0.566 175.495 176.094 -0.056 0.000 1.029 45 V CA -0.810 61.444 62.300 -0.077 0.000 0.874 45 V CB 1.843 33.629 31.823 -0.062 0.000 0.985 45 V HN 0.569 nan 8.190 nan 0.000 0.438 46 V N 7.227 127.090 119.914 -0.084 0.000 2.293 46 V HA 0.358 4.478 4.120 0.000 0.000 0.275 46 V C -2.184 173.917 176.094 0.012 0.000 1.021 46 V CA -1.608 60.675 62.300 -0.028 0.000 0.815 46 V CB 1.523 33.286 31.823 -0.099 0.000 1.025 46 V HN 0.751 nan 8.190 nan 0.000 0.448 47 P HA 0.395 nan 4.420 nan 0.000 0.281 47 P C -0.628 176.692 177.300 0.033 0.000 1.252 47 P CA 0.010 63.114 63.100 0.006 0.000 0.778 47 P CB 1.863 33.520 31.700 -0.071 0.000 0.895 48 V N 1.260 121.198 119.914 0.040 0.000 3.141 48 V HA 0.400 4.520 4.120 0.000 0.000 0.312 48 V C 0.922 177.044 176.094 0.047 0.000 1.157 48 V CA -0.808 61.525 62.300 0.055 0.000 1.041 48 V CB 1.809 33.678 31.823 0.077 0.000 1.071 48 V HN 0.323 nan 8.190 nan 0.000 0.441 49 L N 0.859 122.110 121.223 0.046 0.000 2.354 49 L HA 0.256 4.596 4.340 0.000 0.000 0.212 49 L C 1.208 178.108 176.870 0.049 0.000 1.091 49 L CA 1.285 56.146 54.840 0.036 0.000 0.828 49 L CB 0.227 42.303 42.059 0.027 0.000 0.973 49 L HN 1.041 nan 8.230 nan 0.000 0.461 50 T N -5.090 109.504 114.554 0.066 0.000 2.916 50 T HA 0.373 4.723 4.350 0.000 0.000 0.292 50 T C 0.932 175.699 174.700 0.111 0.000 1.055 50 T CA -0.635 61.508 62.100 0.072 0.000 1.009 50 T CB 2.417 71.320 68.868 0.058 0.000 1.118 50 T HN -0.254 nan 8.240 nan 0.000 0.497 51 V N 1.164 121.145 119.914 0.113 0.000 2.392 51 V HA -0.126 3.994 4.120 0.000 0.000 0.249 51 V C 2.796 178.989 176.094 0.165 0.000 1.059 51 V CA 2.250 64.659 62.300 0.183 0.000 1.051 51 V CB -0.865 31.018 31.823 0.101 0.000 0.658 51 V HN 1.055 nan 8.190 nan 0.000 0.455 52 E N 0.127 120.389 120.200 0.104 0.000 2.077 52 E HA -0.300 4.050 4.350 0.000 0.000 0.193 52 E C 2.231 178.880 176.600 0.081 0.000 0.989 52 E CA 1.638 58.088 56.400 0.084 0.000 0.800 52 E CB 0.032 29.768 29.700 0.060 0.000 0.746 52 E HN 0.709 nan 8.360 nan 0.000 0.452 53 E N 0.462 120.710 120.200 0.080 0.000 2.150 53 E HA -0.137 4.213 4.350 0.000 0.000 0.193 53 E C 1.710 178.360 176.600 0.083 0.000 0.985 53 E CA 1.353 57.798 56.400 0.075 0.000 0.814 53 E CB -0.226 29.516 29.700 0.071 0.000 0.752 53 E HN 0.286 nan 8.360 nan 0.000 0.466 54 A N 0.650 123.532 122.820 0.103 0.000 1.902 54 A HA -0.112 4.208 4.320 0.000 0.000 0.217 54 A C 2.254 179.858 177.584 0.032 0.000 1.181 54 A CA 1.468 53.552 52.037 0.078 0.000 0.623 54 A CB -0.704 18.382 19.000 0.143 0.000 0.818 54 A HN 0.360 nan 8.150 nan 0.000 0.443 55 L N -0.786 120.474 121.223 0.062 0.000 2.156 55 L HA -0.126 4.214 4.340 0.000 0.000 0.208 55 L C 2.591 179.482 176.870 0.035 0.000 1.095 55 L CA 1.535 56.398 54.840 0.038 0.000 0.770 55 L CB -0.374 41.726 42.059 0.069 0.000 0.914 55 L HN 0.429 nan 8.230 nan 0.000 0.439 56 K N 0.305 120.733 120.400 0.047 0.000 2.062 56 K HA -0.151 4.169 4.320 0.000 0.000 0.205 56 K C 2.122 178.752 176.600 0.051 0.000 1.051 56 K CA 0.938 57.250 56.287 0.041 0.000 0.941 56 K CB 0.206 32.732 32.500 0.042 0.000 0.719 56 K HN 0.030 nan 8.250 nan 0.000 0.440 57 K N 0.899 121.346 120.400 0.078 0.000 2.147 57 K HA -0.081 4.239 4.320 0.000 0.000 0.205 57 K C 2.112 178.823 176.600 0.184 0.000 1.049 57 K CA 0.684 57.058 56.287 0.145 0.000 0.936 57 K CB -0.583 32.020 32.500 0.172 0.000 0.722 57 K HN 0.028 nan 8.250 nan 0.000 0.446 58 V N 2.012 121.983 119.914 0.094 0.000 2.282 58 V HA -0.332 3.788 4.120 0.000 0.000 0.249 58 V C 2.841 178.980 176.094 0.075 0.000 1.057 58 V CA 2.882 65.226 62.300 0.074 0.000 1.032 58 V CB -0.823 31.001 31.823 0.002 0.000 0.645 58 V HN 0.484 nan 8.190 nan 0.000 0.447 59 K N -0.467 119.957 120.400 0.040 0.000 2.152 59 K HA -0.254 4.066 4.320 0.000 0.000 0.206 59 K C 1.916 178.510 176.600 -0.009 0.000 1.048 59 K CA 1.955 58.252 56.287 0.015 0.000 0.933 59 K CB -0.701 31.802 32.500 0.005 0.000 0.721 59 K HN 0.705 nan 8.250 nan 0.000 0.447 60 E N -1.363 118.818 120.200 -0.032 0.000 2.106 60 E HA -0.070 4.280 4.350 0.000 0.000 0.192 60 E C 1.351 177.783 176.600 -0.280 0.000 0.984 60 E CA 1.196 57.487 56.400 -0.181 0.000 0.806 60 E CB -0.063 29.460 29.700 -0.296 0.000 0.750 60 E HN 0.810 nan 8.360 nan 0.000 0.458 61 Y N -0.213 120.086 120.300 -0.003 0.000 2.457 61 Y HA 0.216 4.766 4.550 -0.000 0.000 0.263 61 Y C 1.237 177.136 175.900 -0.002 0.000 1.164 61 Y CA 0.196 58.295 58.100 -0.001 0.000 1.274 61 Y CB 0.675 39.135 38.460 0.000 0.000 1.097 61 Y HN 0.061 nan 8.280 nan 0.000 0.523 62 G N 0.719 109.577 108.800 0.096 0.000 2.569 62 G HA2 -0.391 3.569 3.960 0.000 0.000 0.259 62 G HA3 -0.391 3.569 3.960 0.000 0.000 0.259 62 G C 0.937 175.872 174.900 0.058 0.000 1.263 62 G CA 0.285 45.419 45.100 0.056 0.000 0.928 62 G HN 0.293 nan 8.290 nan 0.000 0.572 63 K N -0.110 120.315 120.400 0.041 0.000 2.160 63 K HA -0.105 4.215 4.320 0.000 0.000 0.206 63 K C 1.638 178.262 176.600 0.039 0.000 1.047 63 K CA 1.871 58.178 56.287 0.033 0.000 0.930 63 K CB -0.116 32.400 32.500 0.027 0.000 0.720 63 K HN 0.449 nan 8.250 nan 0.000 0.450 64 D N -0.126 120.306 120.400 0.054 0.000 2.340 64 D HA 0.041 4.681 4.640 0.000 0.000 0.220 64 D C -0.158 176.170 176.300 0.047 0.000 1.039 64 D CA 0.214 54.245 54.000 0.051 0.000 0.866 64 D CB 0.291 41.124 40.800 0.056 0.000 0.913 64 D HN 0.158 nan 8.370 nan 0.000 0.523 65 A N 1.220 124.071 122.820 0.052 0.000 2.327 65 A HA 0.591 4.911 4.320 0.000 0.000 0.283 65 A C 0.275 177.868 177.584 0.015 0.000 1.127 65 A CA -0.501 51.553 52.037 0.028 0.000 0.810 65 A CB 0.357 19.392 19.000 0.059 0.000 1.066 65 A HN 0.242 nan 8.150 nan 0.000 0.492 66 I N -0.788 119.790 120.570 0.014 0.000 2.785 66 I HA 0.682 4.852 4.170 0.000 0.000 0.302 66 I C -1.227 174.868 176.117 -0.037 0.000 1.069 66 I CA -1.082 60.236 61.300 0.029 0.000 1.045 66 I CB 2.008 40.118 38.000 0.183 0.000 1.236 66 I HN 0.424 nan 8.210 nan 0.000 0.429 67 L N 3.905 125.044 121.223 -0.141 0.000 2.287 67 L HA 0.816 5.156 4.340 0.000 0.000 0.287 67 L C 0.275 177.077 176.870 -0.114 0.000 1.022 67 L CA -0.145 54.449 54.840 -0.410 0.000 0.814 67 L CB 1.457 42.943 42.059 -0.954 0.000 1.217 67 L HN 0.952 nan 8.230 nan 0.000 0.420 68 G N 1.007 109.879 108.800 0.119 0.000 2.798 68 G HA2 0.833 4.793 3.960 0.000 0.000 0.286 68 G HA3 0.833 4.793 3.960 0.000 0.000 0.286 68 G C -0.530 174.675 174.900 0.509 0.000 1.389 68 G CA -0.194 45.194 45.100 0.480 0.000 0.894 68 G HN 0.908 nan 8.290 nan 0.000 0.488 69 G N -0.718 108.335 108.800 0.422 0.000 2.306 69 G HA2 0.536 4.496 3.960 0.000 0.000 0.262 69 G HA3 0.536 4.496 3.960 0.000 0.000 0.262 69 G C -0.870 174.130 174.900 0.168 0.000 1.263 69 G CA 0.748 46.004 45.100 0.260 0.000 1.088 69 G HN 1.929 nan 8.290 nan 0.000 0.489 70 E N -1.173 119.069 120.200 0.071 0.000 2.416 70 E HA 0.791 5.141 4.350 0.000 0.000 0.280 70 E C -1.136 175.446 176.600 -0.029 0.000 1.055 70 E CA -1.089 55.314 56.400 0.005 0.000 0.825 70 E CB 1.010 30.737 29.700 0.044 0.000 1.312 70 E HN 0.557 nan 8.360 nan 0.000 0.452 71 R N 1.177 121.652 120.500 -0.043 0.000 2.561 71 R HA 0.462 4.802 4.340 0.000 0.000 0.297 71 R C -0.628 175.690 176.300 0.031 0.000 0.969 71 R CA -0.926 55.168 56.100 -0.010 0.000 0.879 71 R CB 1.227 31.506 30.300 -0.034 0.000 1.178 71 R HN 0.827 nan 8.270 nan 0.000 0.445 72 K N 0.949 121.402 120.400 0.087 0.000 3.088 72 K HA -0.272 4.048 4.320 0.000 0.000 0.273 72 K C 0.694 177.351 176.600 0.095 0.000 1.111 72 K CA 0.922 57.293 56.287 0.140 0.000 0.803 72 K CB -1.242 31.322 32.500 0.107 0.000 1.226 72 K HN 1.156 nan 8.250 nan 0.000 0.485 73 G N -0.504 108.340 108.800 0.075 0.000 2.205 73 G HA2 -0.328 3.632 3.960 0.000 0.000 0.261 73 G HA3 -0.328 3.632 3.960 0.000 0.000 0.261 73 G C 0.182 175.106 174.900 0.041 0.000 0.980 73 G CA 0.631 45.767 45.100 0.061 0.000 0.632 73 G HN 0.232 nan 8.290 nan 0.000 0.533 74 L N 0.255 121.493 121.223 0.025 0.000 2.360 74 L HA 0.475 4.815 4.340 0.000 0.000 0.271 74 L C 1.074 177.941 176.870 -0.006 0.000 1.057 74 L CA -0.962 53.883 54.840 0.009 0.000 0.803 74 L CB 1.141 43.198 42.059 -0.004 0.000 1.207 74 L HN 0.081 nan 8.230 nan 0.000 0.445 75 K N 1.708 122.108 120.400 -0.000 0.000 2.448 75 K HA 0.211 4.531 4.320 0.000 0.000 0.278 75 K C -0.619 175.924 176.600 -0.095 0.000 1.009 75 K CA -0.125 56.156 56.287 -0.009 0.000 0.995 75 K CB 0.430 32.941 32.500 0.019 0.000 0.917 75 K HN 0.377 nan 8.250 nan 0.000 0.481 76 I N 2.305 122.736 120.570 -0.232 0.000 2.428 76 I HA -0.024 4.146 4.170 0.000 0.000 0.289 76 I C 0.568 176.522 176.117 -0.271 0.000 1.019 76 I CA -0.291 60.753 61.300 -0.427 0.000 1.351 76 I CB 1.569 38.927 38.000 -1.069 0.000 1.412 76 I HN 0.533 nan 8.210 nan 0.000 0.513 77 E N 3.945 124.049 120.200 -0.161 0.000 2.465 77 E HA 0.209 4.559 4.350 0.000 0.000 0.260 77 E C 1.067 177.691 176.600 0.039 0.000 0.980 77 E CA 0.826 57.199 56.400 -0.045 0.000 0.927 77 E CB 0.599 30.281 29.700 -0.031 0.000 0.934 77 E HN 0.984 nan 8.360 nan 0.000 0.459 78 G N 2.934 111.785 108.800 0.085 0.000 2.179 78 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 78 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 78 G C 0.141 175.195 174.900 0.257 0.000 0.977 78 G CA 0.211 45.397 45.100 0.143 0.000 0.641 78 G HN 0.518 nan 8.290 nan 0.000 0.533 79 F N 1.125 121.047 119.950 -0.047 0.000 2.375 79 F HA 0.493 5.020 4.527 0.000 0.000 0.313 79 F C 1.517 177.223 175.800 -0.157 0.000 1.176 79 F CA -0.847 57.117 58.000 -0.060 0.000 1.142 79 F CB 0.608 39.601 39.000 -0.011 0.000 1.275 79 F HN -0.072 nan 8.300 nan 0.000 0.544 80 D N -0.002 120.320 120.400 -0.130 0.000 2.201 80 D HA 0.015 4.655 4.640 0.000 0.000 0.209 80 D C -0.043 175.688 176.300 -0.948 0.000 0.961 80 D CA 1.424 55.079 54.000 -0.576 0.000 0.861 80 D CB 0.240 40.647 40.800 -0.654 0.000 0.997 80 D HN 0.118 nan 8.370 nan 0.000 0.486 81 F N -0.621 119.370 119.950 0.068 0.000 2.650 81 F HA 0.323 4.850 4.527 -0.000 0.000 0.320 81 F C 0.752 176.635 175.800 0.138 0.000 1.091 81 F CA -1.072 56.926 58.000 -0.003 0.000 0.962 81 F CB 1.395 40.239 39.000 -0.260 0.000 1.363 81 F HN -0.348 nan 8.300 nan 0.000 0.482 82 S N 0.099 115.988 115.700 0.316 0.000 2.496 82 S HA 0.332 4.802 4.470 0.000 0.000 0.260 82 S C 0.083 174.883 174.600 0.332 0.000 1.122 82 S CA -0.088 58.260 58.200 0.247 0.000 1.019 82 S CB 0.620 63.908 63.200 0.147 0.000 1.226 82 S HN 0.631 nan 8.310 nan 0.000 0.502 83 N N 0.501 119.348 118.700 0.245 0.000 2.338 83 N HA 0.295 5.035 4.740 0.000 0.000 0.251 83 N C -1.093 174.547 175.510 0.217 0.000 1.199 83 N CA -0.114 53.083 53.050 0.245 0.000 0.879 83 N CB 0.611 39.189 38.487 0.152 0.000 1.159 83 N HN 0.357 nan 8.380 nan 0.000 0.514 84 S N 0.812 116.648 115.700 0.227 0.000 2.452 84 S HA 0.469 4.939 4.470 0.000 0.000 0.284 84 S C -2.361 172.358 174.600 0.199 0.000 1.171 84 S CA -1.404 56.885 58.200 0.148 0.000 1.064 84 S CB 0.616 63.856 63.200 0.067 0.000 0.967 84 S HN 0.091 nan 8.310 nan 0.000 0.484 88 Y N 3.752 123.848 120.300 -0.339 0.000 2.880 88 Y HA 0.257 4.807 4.550 0.000 0.000 0.386 88 Y C 0.832 176.596 175.900 -0.226 0.000 1.172 88 Y CA 0.272 58.171 58.100 -0.335 0.000 1.770 88 Y CB 0.247 38.572 38.460 -0.225 0.000 1.809 88 Y HN 0.084 nan 8.280 nan 0.000 0.472 89 T N -3.926 110.529 114.554 -0.165 0.000 2.813 89 T HA -0.005 4.345 4.350 0.000 0.000 0.297 89 T C 1.349 176.009 174.700 -0.066 0.000 1.036 89 T CA -0.485 61.557 62.100 -0.098 0.000 1.044 89 T CB 1.243 70.047 68.868 -0.106 0.000 0.993 89 T HN 0.628 nan 8.240 nan 0.000 0.535 90 E N 0.174 120.352 120.200 -0.035 0.000 2.118 90 E HA -0.252 4.098 4.350 0.000 0.000 0.195 90 E C 1.493 178.080 176.600 -0.021 0.000 0.992 90 E CA 1.439 57.827 56.400 -0.019 0.000 0.804 90 E CB -0.144 29.550 29.700 -0.010 0.000 0.741 90 E HN 0.781 nan 8.360 nan 0.000 0.458 91 D N -0.353 120.030 120.400 -0.028 0.000 2.144 91 D HA -0.124 4.516 4.640 0.000 0.000 0.199 91 D C 1.882 178.171 176.300 -0.018 0.000 0.984 91 D CA 0.779 54.767 54.000 -0.019 0.000 0.834 91 D CB 0.147 40.934 40.800 -0.021 0.000 0.955 91 D HN 0.088 nan 8.370 nan 0.000 0.465 92 V N 0.036 119.918 119.914 -0.054 0.000 2.535 92 V HA -0.108 4.012 4.120 0.000 0.000 0.246 92 V C 2.326 178.403 176.094 -0.029 0.000 1.045 92 V CA 1.498 63.760 62.300 -0.065 0.000 1.058 92 V CB 0.403 32.066 31.823 -0.267 0.000 0.689 92 V HN 0.260 nan 8.190 nan 0.000 0.461 93 V N -3.198 116.696 119.914 -0.032 0.000 3.661 93 V HA 0.292 4.412 4.120 0.000 0.000 0.271 93 V C 1.028 177.132 176.094 0.017 0.000 1.315 93 V CA -0.028 62.281 62.300 0.014 0.000 1.072 93 V CB -0.281 31.564 31.823 0.038 0.000 0.830 93 V HN 0.292 nan 8.190 nan 0.000 0.443 94 K N 1.641 122.046 120.400 0.008 0.000 2.436 94 K HA 0.327 4.647 4.320 0.000 0.000 0.282 94 K C 1.325 177.932 176.600 0.013 0.000 1.044 94 K CA 1.104 57.396 56.287 0.008 0.000 1.028 94 K CB 0.127 32.630 32.500 0.005 0.000 0.919 94 K HN 0.796 nan 8.250 nan 0.000 0.474 95 G N 3.344 112.150 108.800 0.011 0.000 2.205 95 G HA2 -0.291 3.669 3.960 0.000 0.000 0.261 95 G HA3 -0.291 3.669 3.960 0.000 0.000 0.261 95 G C -0.010 174.899 174.900 0.015 0.000 0.980 95 G CA 0.373 45.481 45.100 0.013 0.000 0.632 95 G HN 0.598 nan 8.290 nan 0.000 0.533 96 K N 0.219 120.629 120.400 0.017 0.000 2.098 96 K HA 0.570 4.890 4.320 0.000 0.000 0.244 96 K C -0.184 176.410 176.600 -0.010 0.000 1.014 96 K CA -0.056 56.243 56.287 0.020 0.000 0.917 96 K CB 0.780 33.308 32.500 0.046 0.000 1.072 96 K HN 0.044 nan 8.250 nan 0.000 0.477 97 T N 2.162 116.696 114.554 -0.033 0.000 2.756 97 T HA 0.227 4.577 4.350 0.000 0.000 0.290 97 T C -1.046 173.589 174.700 -0.107 0.000 0.985 97 T CA -0.584 61.440 62.100 -0.127 0.000 0.955 97 T CB 0.384 69.104 68.868 -0.247 0.000 0.930 97 T HN 0.179 nan 8.240 nan 0.000 0.451 98 L N 7.060 128.227 121.223 -0.094 0.000 2.259 98 L HA 0.448 4.788 4.340 0.000 0.000 0.288 98 L C -0.362 176.459 176.870 -0.081 0.000 1.051 98 L CA -0.407 54.411 54.840 -0.036 0.000 0.824 98 L CB -0.354 41.697 42.059 -0.014 0.000 1.206 98 L HN 0.432 nan 8.230 nan 0.000 0.429 102 T N 0.983 115.560 114.554 0.037 0.000 2.864 102 T HA 0.555 4.905 4.350 0.000 0.000 0.289 102 T C 1.263 175.946 174.700 -0.029 0.000 1.082 102 T CA -0.056 62.050 62.100 0.010 0.000 1.009 102 T CB 1.309 70.179 68.868 0.003 0.000 1.234 102 T HN 0.400 nan 8.240 nan 0.000 0.526 103 T N 1.233 115.750 114.554 -0.062 0.000 2.746 103 T HA -0.036 4.314 4.350 0.000 0.000 0.267 103 T C 1.343 175.941 174.700 -0.170 0.000 1.039 103 T CA 1.476 63.498 62.100 -0.129 0.000 1.142 103 T CB -0.306 68.431 68.868 -0.218 0.000 0.866 103 T HN 0.642 nan 8.240 nan 0.000 0.444 104 N N -0.404 118.198 118.700 -0.163 0.000 2.782 104 N HA 0.148 4.888 4.740 0.000 0.000 0.244 104 N C 2.183 177.630 175.510 -0.105 0.000 1.029 104 N CA 0.821 53.777 53.050 -0.157 0.000 0.999 104 N CB -0.921 37.439 38.487 -0.212 0.000 1.634 104 N HN 0.349 nan 8.380 nan 0.000 0.478 105 G N 1.402 110.147 108.800 -0.091 0.000 2.513 105 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 105 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 105 G C 1.596 176.442 174.900 -0.090 0.000 1.160 105 G CA 2.518 47.570 45.100 -0.079 0.000 0.767 105 G HN 0.501 nan 8.290 nan 0.000 0.571 106 T N -0.887 113.620 114.554 -0.079 0.000 2.867 106 T HA -0.027 4.323 4.350 0.000 0.000 0.268 106 T C 2.318 176.960 174.700 -0.098 0.000 1.057 106 T CA 1.177 63.224 62.100 -0.090 0.000 1.136 106 T CB -0.256 68.584 68.868 -0.046 0.000 0.874 106 T HN 0.388 nan 8.240 nan 0.000 0.466 107 R N 1.427 121.883 120.500 -0.073 0.000 2.073 107 R HA 0.157 4.497 4.340 0.000 0.000 0.234 107 R C 3.040 179.297 176.300 -0.072 0.000 1.134 107 R CA 1.320 57.384 56.100 -0.060 0.000 0.952 107 R CB -0.779 29.494 30.300 -0.046 0.000 0.850 107 R HN 0.519 nan 8.270 nan 0.000 0.433 108 A N 1.285 124.057 122.820 -0.080 0.000 1.933 108 A HA -0.139 4.181 4.320 0.000 0.000 0.218 108 A C 2.162 179.680 177.584 -0.109 0.000 1.175 108 A CA 1.227 53.218 52.037 -0.077 0.000 0.628 108 A CB -0.470 18.486 19.000 -0.072 0.000 0.814 108 A HN 0.178 nan 8.150 nan 0.000 0.444 109 I N -0.516 119.951 120.570 -0.172 0.000 2.133 109 I HA -0.236 3.934 4.170 0.000 0.000 0.238 109 I C 2.330 178.240 176.117 -0.345 0.000 1.074 109 I CA 1.275 62.391 61.300 -0.307 0.000 1.342 109 I CB -0.251 37.483 38.000 -0.443 0.000 1.053 109 I HN 0.120 nan 8.210 nan 0.000 0.404 110 K N 0.974 121.207 120.400 -0.278 0.000 2.113 110 K HA -0.138 4.182 4.320 0.000 0.000 0.208 110 K C 2.027 178.604 176.600 -0.038 0.000 1.047 110 K CA 1.592 57.801 56.287 -0.130 0.000 0.928 110 K CB -1.124 31.339 32.500 -0.063 0.000 0.716 110 K HN 0.472 nan 8.250 nan 0.000 0.446 111 G N 0.410 109.182 108.800 -0.046 0.000 2.559 111 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 111 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 111 G C 1.143 176.044 174.900 0.002 0.000 1.126 111 G CA 0.499 45.591 45.100 -0.013 0.000 0.778 111 G HN 0.250 nan 8.290 nan 0.000 0.543 112 S N 0.335 116.034 115.700 -0.003 0.000 2.577 112 S HA 0.128 4.598 4.470 0.000 0.000 0.219 112 S C 1.605 176.248 174.600 0.072 0.000 0.962 112 S CA -0.270 57.944 58.200 0.024 0.000 0.921 112 S CB 0.243 63.448 63.200 0.008 0.000 0.789 112 S HN 0.474 nan 8.310 nan 0.000 0.497 113 E N 1.761 122.021 120.200 0.101 0.000 2.208 113 E HA -0.200 4.150 4.350 0.000 0.000 0.202 113 E C 1.821 178.473 176.600 0.086 0.000 1.014 113 E CA 1.808 58.295 56.400 0.146 0.000 0.819 113 E CB -0.485 29.295 29.700 0.133 0.000 0.735 113 E HN 0.710 nan 8.360 nan 0.000 0.469 114 T N -1.418 113.171 114.554 0.058 0.000 3.148 114 T HA 0.319 4.669 4.350 0.000 0.000 0.253 114 T C 0.752 175.472 174.700 0.033 0.000 1.134 114 T CA 0.255 62.378 62.100 0.039 0.000 1.051 114 T CB 0.114 69.000 68.868 0.030 0.000 0.959 114 T HN 0.141 nan 8.240 nan 0.000 0.525 115 A N 1.459 124.303 122.820 0.040 0.000 2.366 115 A HA 0.466 4.786 4.320 0.000 0.000 0.249 115 A C 1.641 179.240 177.584 0.025 0.000 1.084 115 A CA -0.494 51.562 52.037 0.031 0.000 0.794 115 A CB 0.197 19.218 19.000 0.035 0.000 1.034 115 A HN 0.399 nan 8.150 nan 0.000 0.491 116 R N -0.225 120.284 120.500 0.015 0.000 2.075 116 R HA -0.077 4.263 4.340 0.000 0.000 0.232 116 R C -0.691 175.613 176.300 0.008 0.000 1.126 116 R CA 1.653 57.758 56.100 0.008 0.000 0.963 116 R CB 0.091 30.393 30.300 0.004 0.000 0.858 116 R HN 0.822 nan 8.270 nan 0.000 0.435 117 D N -0.051 120.357 120.400 0.013 0.000 2.863 117 D HA 0.235 4.875 4.640 0.000 0.000 0.245 117 D C -1.203 175.116 176.300 0.031 0.000 1.211 117 D CA -0.491 53.518 54.000 0.015 0.000 0.888 117 D CB 2.159 42.961 40.800 0.004 0.000 1.483 117 D HN 0.001 nan 8.370 nan 0.000 0.533 118 I N 2.756 123.362 120.570 0.060 0.000 2.307 118 I HA 0.219 4.389 4.170 0.000 0.000 0.289 118 I C 0.094 176.250 176.117 0.065 0.000 1.021 118 I CA -0.237 61.113 61.300 0.083 0.000 1.224 118 I CB 0.887 38.997 38.000 0.183 0.000 1.376 118 I HN 0.108 nan 8.210 nan 0.000 0.470 119 L N 5.949 127.188 121.223 0.027 0.000 2.360 119 L HA 0.556 4.896 4.340 0.000 0.000 0.271 119 L C -0.418 176.452 176.870 -0.000 0.000 1.057 119 L CA -0.922 53.924 54.840 0.010 0.000 0.803 119 L CB 1.292 43.344 42.059 -0.012 0.000 1.207 119 L HN 0.316 nan 8.230 nan 0.000 0.445 120 I N 1.644 122.211 120.570 -0.005 0.000 2.339 120 I HA 0.490 4.660 4.170 0.000 0.000 0.290 120 I C 0.488 176.591 176.117 -0.024 0.000 0.994 120 I CA -0.120 61.170 61.300 -0.017 0.000 1.191 120 I CB 0.982 38.974 38.000 -0.014 0.000 1.343 120 I HN 0.606 nan 8.210 nan 0.000 0.458 121 G N 3.942 112.725 108.800 -0.030 0.000 2.533 121 G HA2 0.800 4.760 3.960 0.000 0.000 0.304 121 G HA3 0.800 4.760 3.960 0.000 0.000 0.304 121 G C -0.888 174.000 174.900 -0.019 0.000 1.263 121 G CA -0.373 44.708 45.100 -0.032 0.000 0.964 121 G HN 0.697 nan 8.290 nan 0.000 0.479 122 S N -1.122 114.573 115.700 -0.008 0.000 2.636 122 S HA 0.365 4.835 4.470 0.000 0.000 0.268 122 S C 0.668 175.292 174.600 0.040 0.000 1.159 122 S CA -0.072 58.133 58.200 0.009 0.000 0.815 122 S CB 1.057 64.258 63.200 0.001 0.000 1.130 122 S HN 0.680 nan 8.310 nan 0.000 0.471 123 V N 1.260 121.195 119.914 0.035 0.000 2.407 123 V HA -0.144 3.976 4.120 0.000 0.000 0.248 123 V C 2.359 178.476 176.094 0.039 0.000 1.055 123 V CA 2.155 64.486 62.300 0.051 0.000 1.049 123 V CB -1.342 30.420 31.823 -0.101 0.000 0.662 123 V HN 0.735 nan 8.190 nan 0.000 0.455 124 L N 1.594 122.790 121.223 -0.044 0.000 2.083 124 L HA -0.134 4.206 4.340 0.000 0.000 0.209 124 L C 1.805 178.663 176.870 -0.020 0.000 1.083 124 L CA 1.823 56.615 54.840 -0.080 0.000 0.752 124 L CB -0.563 41.428 42.059 -0.115 0.000 0.899 124 L HN 0.643 nan 8.230 nan 0.000 0.433 125 N N -0.569 118.130 118.700 -0.002 0.000 2.282 125 N HA 0.054 4.794 4.740 0.000 0.000 0.240 125 N C 1.236 176.728 175.510 -0.029 0.000 1.182 125 N CA 0.435 53.479 53.050 -0.011 0.000 0.874 125 N CB -0.107 38.368 38.487 -0.020 0.000 1.126 125 N HN 0.055 nan 8.380 nan 0.000 0.516 126 G N 1.425 110.227 108.800 0.003 0.000 2.491 126 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 126 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 126 G C 1.307 176.041 174.900 -0.276 0.000 1.180 126 G CA 0.650 45.655 45.100 -0.158 0.000 0.774 126 G HN 0.291 nan 8.290 nan 0.000 0.562 127 E N 0.846 120.927 120.200 -0.198 0.000 2.058 127 E HA -0.133 4.217 4.350 0.000 0.000 0.194 127 E C 2.970 179.496 176.600 -0.123 0.000 0.997 127 E CA 1.162 57.459 56.400 -0.173 0.000 0.801 127 E CB -0.534 29.119 29.700 -0.078 0.000 0.746 127 E HN 0.385 nan 8.360 nan 0.000 0.450 128 A N 1.071 123.842 122.820 -0.083 0.000 1.972 128 A HA -0.111 4.209 4.320 0.000 0.000 0.219 128 A C 2.600 180.140 177.584 -0.074 0.000 1.169 128 A CA 1.186 53.184 52.037 -0.064 0.000 0.635 128 A CB -0.547 18.427 19.000 -0.043 0.000 0.810 128 A HN 0.122 nan 8.150 nan 0.000 0.446 129 V N -0.176 119.683 119.914 -0.091 0.000 2.343 129 V HA -0.244 3.876 4.120 0.000 0.000 0.247 129 V C 3.030 179.059 176.094 -0.107 0.000 1.051 129 V CA 1.875 64.120 62.300 -0.092 0.000 1.036 129 V CB -1.175 30.586 31.823 -0.102 0.000 0.654 129 V HN 0.608 nan 8.190 nan 0.000 0.451 130 A N -0.256 122.477 122.820 -0.144 0.000 1.933 130 A HA -0.268 4.052 4.320 0.000 0.000 0.218 130 A C 2.273 179.795 177.584 -0.104 0.000 1.175 130 A CA 1.956 53.905 52.037 -0.146 0.000 0.628 130 A CB -0.484 18.399 19.000 -0.195 0.000 0.814 130 A HN 0.636 nan 8.150 nan 0.000 0.444 131 E N -0.334 119.811 120.200 -0.091 0.000 2.077 131 E HA -0.257 4.093 4.350 0.000 0.000 0.193 131 E C 1.983 178.550 176.600 -0.056 0.000 0.989 131 E CA 1.603 57.963 56.400 -0.067 0.000 0.800 131 E CB -0.069 29.596 29.700 -0.058 0.000 0.746 131 E HN 0.421 nan 8.360 nan 0.000 0.452 132 K N 0.755 121.123 120.400 -0.055 0.000 2.097 132 K HA -0.069 4.251 4.320 0.000 0.000 0.205 132 K C 1.871 178.445 176.600 -0.043 0.000 1.050 132 K CA 1.176 57.437 56.287 -0.043 0.000 0.938 132 K CB -0.316 32.161 32.500 -0.039 0.000 0.718 132 K HN 0.211 nan 8.250 nan 0.000 0.442 133 I N -0.139 120.398 120.570 -0.054 0.000 2.163 133 I HA -0.312 3.858 4.170 0.000 0.000 0.243 133 I C 1.967 178.055 176.117 -0.047 0.000 1.085 133 I CA 1.163 62.431 61.300 -0.053 0.000 1.347 133 I CB -0.219 37.740 38.000 -0.069 0.000 1.044 133 I HN -0.040 nan 8.210 nan 0.000 0.408 134 V N 0.388 120.270 119.914 -0.052 0.000 2.307 134 V HA -0.276 3.844 4.120 0.000 0.000 0.245 134 V C 2.514 178.586 176.094 -0.035 0.000 1.045 134 V CA 1.955 64.227 62.300 -0.046 0.000 1.024 134 V CB -0.676 31.116 31.823 -0.051 0.000 0.651 134 V HN 0.481 nan 8.190 nan 0.000 0.449 135 E N 0.176 120.356 120.200 -0.033 0.000 2.085 135 E HA -0.223 4.127 4.350 0.000 0.000 0.194 135 E C 2.199 178.786 176.600 -0.022 0.000 0.994 135 E CA 1.440 57.824 56.400 -0.026 0.000 0.801 135 E CB -0.122 29.562 29.700 -0.025 0.000 0.743 135 E HN 0.558 nan 8.360 nan 0.000 0.453 136 L N 0.482 121.691 121.223 -0.023 0.000 2.275 136 L HA -0.140 4.200 4.340 0.000 0.000 0.215 136 L C 1.014 177.875 176.870 -0.016 0.000 1.119 136 L CA 0.681 55.510 54.840 -0.018 0.000 0.790 136 L CB -0.399 41.649 42.059 -0.019 0.000 0.919 136 L HN 0.240 nan 8.230 nan 0.000 0.443 137 N N 0.780 119.469 118.700 -0.019 0.000 2.727 137 N HA -0.232 4.508 4.740 0.000 0.000 0.249 137 N C -0.445 175.059 175.510 -0.009 0.000 1.048 137 N CA 0.504 53.545 53.050 -0.015 0.000 0.714 137 N CB -1.033 37.447 38.487 -0.011 0.000 0.959 137 N HN 0.448 nan 8.380 nan 0.000 0.544 138 N N -0.253 118.441 118.700 -0.011 0.000 2.405 138 N HA 0.368 5.108 4.740 0.000 0.000 0.285 138 N C -1.330 174.176 175.510 -0.007 0.000 1.262 138 N CA -0.610 52.436 53.050 -0.006 0.000 0.773 138 N CB 1.084 39.568 38.487 -0.006 0.000 1.490 138 N HN 0.021 nan 8.380 nan 0.000 0.486 139 D N -0.021 120.378 120.400 -0.001 0.000 2.400 139 D HA 0.151 4.791 4.640 0.000 0.000 0.238 139 D C -0.296 176.000 176.300 -0.007 0.000 1.157 139 D CA 0.346 54.345 54.000 -0.001 0.000 0.889 139 D CB 0.810 41.614 40.800 0.006 0.000 1.199 139 D HN 0.120 nan 8.370 nan 0.000 0.436 140 V N 1.332 121.240 119.914 -0.011 0.000 2.680 140 V HA 0.417 4.537 4.120 0.000 0.000 0.309 140 V C -0.217 175.870 176.094 -0.013 0.000 1.052 140 V CA -0.855 61.435 62.300 -0.017 0.000 0.908 140 V CB 2.331 34.135 31.823 -0.032 0.000 1.001 140 V HN 0.297 nan 8.190 nan 0.000 0.431 141 V N 6.160 126.067 119.914 -0.012 0.000 2.531 141 V HA 0.599 4.719 4.120 0.000 0.000 0.301 141 V C -0.669 175.415 176.094 -0.018 0.000 1.034 141 V CA -0.404 61.891 62.300 -0.008 0.000 0.865 141 V CB 1.764 33.589 31.823 0.002 0.000 0.995 141 V HN 0.764 nan 8.190 nan 0.000 0.424 142 I N 7.169 127.725 120.570 -0.024 0.000 2.297 142 I HA 0.337 4.507 4.170 0.000 0.000 0.291 142 I C -0.325 175.778 176.117 -0.023 0.000 1.033 142 I CA -0.532 60.747 61.300 -0.035 0.000 1.253 142 I CB 1.651 39.616 38.000 -0.059 0.000 1.396 142 I HN 0.334 nan 8.210 nan 0.000 0.476 143 V N 6.523 126.423 119.914 -0.024 0.000 2.320 143 V HA 0.183 4.303 4.120 0.000 0.000 0.265 143 V C 0.080 176.156 176.094 -0.029 0.000 1.048 143 V CA -0.755 61.534 62.300 -0.020 0.000 0.865 143 V CB 0.264 32.075 31.823 -0.020 0.000 1.043 143 V HN 0.622 nan 8.190 nan 0.000 0.474 144 N N 3.426 122.109 118.700 -0.028 0.000 2.497 144 N HA 0.300 5.040 4.740 0.000 0.000 0.268 144 N C 1.128 176.609 175.510 -0.048 0.000 1.171 144 N CA 0.365 53.391 53.050 -0.041 0.000 0.948 144 N CB 1.623 40.076 38.487 -0.057 0.000 1.069 144 N HN 0.680 nan 8.380 nan 0.000 0.460 145 A N 2.138 124.923 122.820 -0.058 0.000 1.968 145 A HA 0.266 4.586 4.320 0.000 0.000 0.217 145 A C 1.256 178.792 177.584 -0.078 0.000 1.169 145 A CA 1.256 53.251 52.037 -0.070 0.000 0.638 145 A CB -1.092 17.857 19.000 -0.085 0.000 0.812 145 A HN 0.928 nan 8.150 nan 0.000 0.446 146 G N -1.854 106.894 108.800 -0.087 0.000 2.645 146 G HA2 -0.002 3.958 3.960 0.000 0.000 0.246 146 G HA3 -0.002 3.958 3.960 0.000 0.000 0.246 146 G C 0.101 174.913 174.900 -0.146 0.000 1.322 146 G CA 0.355 45.404 45.100 -0.084 0.000 0.898 146 G HN 1.517 nan 8.290 nan 0.000 0.573 147 T N -1.628 112.859 114.554 -0.111 0.000 2.879 147 T HA 0.540 4.890 4.350 0.000 0.000 0.290 147 T C -0.018 174.683 174.700 0.001 0.000 0.993 147 T CA 0.727 62.708 62.100 -0.197 0.000 0.975 147 T CB 0.543 69.251 68.868 -0.266 0.000 0.981 147 T HN 1.775 nan 8.240 nan 0.000 0.439 148 Y N 2.368 122.658 120.300 -0.017 0.000 3.305 148 Y HA -0.207 4.343 4.550 0.000 0.000 0.212 148 Y C 1.476 177.384 175.900 0.012 0.000 1.248 148 Y CA 1.453 59.557 58.100 0.006 0.000 1.359 148 Y CB -1.892 36.581 38.460 0.021 0.000 1.407 148 Y HN 1.447 nan 8.280 nan 0.000 0.572 149 G N -0.305 108.545 108.800 0.084 0.000 2.198 149 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 149 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 149 G C -0.107 174.846 174.900 0.089 0.000 1.025 149 G CA 0.406 45.550 45.100 0.073 0.000 0.769 149 G HN 0.535 nan 8.290 nan 0.000 0.507 150 E N -1.070 119.190 120.200 0.100 0.000 2.317 150 E HA 0.447 4.797 4.350 0.000 0.000 0.270 150 E C -0.357 176.336 176.600 0.156 0.000 0.885 150 E CA -1.338 55.142 56.400 0.133 0.000 0.760 150 E CB 1.643 31.429 29.700 0.144 0.000 1.227 150 E HN 0.139 nan 8.360 nan 0.000 0.434 151 F N 2.039 121.995 119.950 0.009 0.000 2.579 151 F HA -0.082 4.445 4.527 0.000 0.000 0.397 151 F C 0.080 175.887 175.800 0.011 0.000 1.027 151 F CA 0.857 58.851 58.000 -0.009 0.000 1.217 151 F CB 0.372 39.333 39.000 -0.065 0.000 0.986 151 F HN 0.165 nan 8.300 nan 0.000 0.551 152 S N 6.800 122.505 115.700 0.009 0.000 2.594 152 S HA 0.437 4.907 4.470 0.000 0.000 0.296 152 S C 1.072 175.736 174.600 0.108 0.000 1.124 152 S CA -0.862 57.410 58.200 0.120 0.000 1.011 152 S CB 0.901 64.121 63.200 0.033 0.000 1.016 152 S HN 0.703 nan 8.310 nan 0.000 0.485 153 I N 2.756 123.503 120.570 0.295 0.000 2.264 153 I HA -0.227 3.943 4.170 0.000 0.000 0.248 153 I C 2.073 178.405 176.117 0.358 0.000 1.111 153 I CA 1.514 63.056 61.300 0.404 0.000 1.382 153 I CB -0.154 38.102 38.000 0.426 0.000 1.060 153 I HN 0.748 nan 8.210 nan 0.000 0.418 154 D N 0.595 121.160 120.400 0.275 0.000 2.092 154 D HA -0.248 4.392 4.640 0.000 0.000 0.193 154 D C 1.574 177.980 176.300 0.177 0.000 0.994 154 D CA 1.585 55.732 54.000 0.245 0.000 0.828 154 D CB -0.882 40.075 40.800 0.262 0.000 0.963 154 D HN 0.271 nan 8.370 nan 0.000 0.450 155 D N -0.638 119.830 120.400 0.115 0.000 2.178 155 D HA -0.093 4.547 4.640 0.000 0.000 0.202 155 D C 1.761 178.105 176.300 0.074 0.000 0.974 155 D CA 0.394 54.428 54.000 0.056 0.000 0.841 155 D CB -0.500 40.295 40.800 -0.008 0.000 0.953 155 D HN 0.200 nan 8.370 nan 0.000 0.478 156 F N 1.180 121.076 119.950 -0.090 0.000 2.128 156 F HA -0.014 4.513 4.527 0.000 0.000 0.295 156 F C 2.188 178.003 175.800 0.024 0.000 1.100 156 F CA 0.667 58.604 58.000 -0.106 0.000 1.260 156 F CB -0.230 38.654 39.000 -0.193 0.000 1.009 156 F HN -0.157 nan 8.300 nan 0.000 0.476 157 I N -1.019 119.669 120.570 0.197 0.000 2.394 157 I HA -0.293 3.877 4.170 0.000 0.000 0.251 157 I C 2.557 178.716 176.117 0.071 0.000 1.136 157 I CA 1.310 62.684 61.300 0.123 0.000 1.425 157 I CB -0.345 37.791 38.000 0.227 0.000 1.079 157 I HN 0.405 nan 8.210 nan 0.000 0.425 158 C N 0.207 119.549 119.300 0.070 0.000 2.429 158 C HA -0.134 4.326 4.460 0.000 0.000 0.277 158 C C 3.094 178.072 174.990 -0.020 0.000 1.262 158 C CA 1.611 60.662 59.018 0.054 0.000 1.733 158 C CB -1.057 26.717 27.740 0.056 0.000 2.010 158 C HN 0.603 nan 8.230 nan 0.000 0.483 159 S N 0.573 116.222 115.700 -0.085 0.000 2.359 159 S HA -0.087 4.383 4.470 0.000 0.000 0.224 159 S C 2.021 176.496 174.600 -0.208 0.000 1.035 159 S CA 1.651 59.757 58.200 -0.157 0.000 1.018 159 S CB -0.926 62.149 63.200 -0.209 0.000 0.876 159 S HN 0.840 nan 8.310 nan 0.000 0.448 160 G N 0.389 109.050 108.800 -0.231 0.000 2.440 160 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 160 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 160 G C 1.281 176.013 174.900 -0.281 0.000 1.154 160 G CA 1.052 46.040 45.100 -0.187 0.000 0.767 160 G HN 0.554 nan 8.290 nan 0.000 0.552 161 Y N 1.408 121.335 120.300 -0.622 0.000 2.165 161 Y HA -0.067 4.483 4.550 -0.000 0.000 0.286 161 Y C 2.494 178.030 175.900 -0.607 0.000 1.155 161 Y CA 1.177 58.585 58.100 -1.153 0.000 1.164 161 Y CB -0.311 37.653 38.460 -0.826 0.000 0.978 161 Y HN 0.213 nan 8.280 nan 0.000 0.513 162 I N -0.415 119.834 120.570 -0.534 0.000 2.252 162 I HA -0.294 3.876 4.170 0.000 0.000 0.245 162 I C 2.357 178.253 176.117 -0.369 0.000 1.102 162 I CA 1.421 62.411 61.300 -0.517 0.000 1.385 162 I CB -0.387 37.430 38.000 -0.305 0.000 1.064 162 I HN 0.199 nan 8.210 nan 0.000 0.414 163 I N 0.714 121.120 120.570 -0.275 0.000 2.208 163 I HA -0.348 3.822 4.170 0.000 0.000 0.245 163 I C 2.464 178.471 176.117 -0.183 0.000 1.097 163 I CA 1.418 62.603 61.300 -0.191 0.000 1.363 163 I CB -0.594 37.317 38.000 -0.147 0.000 1.051 163 I HN 0.361 nan 8.210 nan 0.000 0.413 164 N N 0.598 119.168 118.700 -0.216 0.000 2.104 164 N HA -0.198 4.543 4.740 0.000 0.000 0.190 164 N C 1.970 177.379 175.510 -0.168 0.000 1.024 164 N CA 1.765 54.731 53.050 -0.140 0.000 0.853 164 N CB -0.014 38.420 38.487 -0.088 0.000 1.008 164 N HN 0.389 nan 8.380 nan 0.000 0.424 165 C N 0.420 119.538 119.300 -0.303 0.000 2.435 165 C HA 0.074 4.534 4.460 0.000 0.000 0.279 165 C C 1.728 176.605 174.990 -0.188 0.000 1.321 165 C CA -0.346 58.507 59.018 -0.275 0.000 1.752 165 C CB -0.692 26.782 27.740 -0.444 0.000 1.959 165 C HN 0.098 nan 8.230 nan 0.000 0.500 172 K N 2.602 122.834 120.400 -0.281 0.000 2.686 172 K HA 0.229 4.549 4.320 0.000 0.000 0.244 172 K C -0.375 175.879 176.600 -0.577 0.000 1.262 172 K CA 0.412 56.314 56.287 -0.642 0.000 1.199 172 K CB -0.226 32.036 32.500 -0.396 0.000 1.428 172 K HN 0.079 nan 8.250 nan 0.000 0.247 173 L N 0.515 121.489 121.223 -0.416 0.000 2.341 173 L HA 0.401 4.741 4.340 0.000 0.000 0.267 173 L C -0.346 176.477 176.870 -0.079 0.000 1.009 173 L CA -0.808 53.920 54.840 -0.186 0.000 0.819 173 L CB 2.133 44.123 42.059 -0.115 0.000 1.323 173 L HN 0.314 nan 8.230 nan 0.000 0.425 174 E N 2.934 123.131 120.200 -0.004 0.000 2.279 174 E HA 0.413 4.763 4.350 0.000 0.000 0.252 174 E C -1.601 175.010 176.600 0.018 0.000 0.894 174 E CA -0.531 55.893 56.400 0.040 0.000 0.785 174 E CB 1.287 31.038 29.700 0.084 0.000 1.237 174 E HN 0.467 nan 8.360 nan 0.000 0.418 175 L N 3.461 124.691 121.223 0.013 0.000 2.350 175 L HA 0.372 4.712 4.340 0.000 0.000 0.275 175 L C 1.020 177.903 176.870 0.022 0.000 1.099 175 L CA -0.787 54.059 54.840 0.010 0.000 0.808 175 L CB 1.133 43.195 42.059 0.005 0.000 1.149 175 L HN 0.635 nan 8.230 nan 0.000 0.442 176 T N -2.736 111.833 114.554 0.026 0.000 2.813 176 T HA 0.052 4.402 4.350 0.000 0.000 0.297 176 T C 0.695 175.424 174.700 0.048 0.000 1.036 176 T CA -0.634 61.489 62.100 0.037 0.000 1.044 176 T CB 1.065 69.959 68.868 0.043 0.000 0.993 176 T HN 0.509 nan 8.240 nan 0.000 0.535 177 D N 0.977 121.410 120.400 0.056 0.000 2.149 177 D HA -0.037 4.603 4.640 0.000 0.000 0.198 177 D C 2.295 178.663 176.300 0.113 0.000 0.990 177 D CA 1.680 55.721 54.000 0.069 0.000 0.839 177 D CB -0.698 40.139 40.800 0.061 0.000 0.948 177 D HN 0.747 nan 8.370 nan 0.000 0.460 178 A N 0.637 123.538 122.820 0.135 0.000 1.902 178 A HA -0.028 4.292 4.320 0.000 0.000 0.217 178 A C 2.267 179.953 177.584 0.170 0.000 1.181 178 A CA 2.124 54.294 52.037 0.221 0.000 0.623 178 A CB -0.706 18.422 19.000 0.214 0.000 0.818 178 A HN 0.242 nan 8.150 nan 0.000 0.443 179 A N -1.148 121.714 122.820 0.069 0.000 1.872 179 A HA -0.035 4.285 4.320 0.000 0.000 0.214 179 A C 2.292 179.868 177.584 -0.013 0.000 1.187 179 A CA 2.157 54.186 52.037 -0.013 0.000 0.614 179 A CB -1.323 17.668 19.000 -0.014 0.000 0.826 179 A HN 0.403 nan 8.150 nan 0.000 0.442 180 T N 0.228 114.801 114.554 0.033 0.000 2.665 180 T HA -0.167 4.183 4.350 0.000 0.000 0.268 180 T C 1.987 176.746 174.700 0.098 0.000 1.035 180 T CA 2.178 64.309 62.100 0.052 0.000 1.151 180 T CB -0.624 68.273 68.868 0.049 0.000 0.862 180 T HN 0.586 nan 8.240 nan 0.000 0.438 181 T N 1.794 116.434 114.554 0.143 0.000 2.777 181 T HA 0.028 4.378 4.350 0.000 0.000 0.266 181 T C 2.410 177.242 174.700 0.220 0.000 1.040 181 T CA 1.076 63.336 62.100 0.266 0.000 1.141 181 T CB -0.565 68.536 68.868 0.390 0.000 0.868 181 T HN 0.441 nan 8.240 nan 0.000 0.444 182 A N 1.605 124.314 122.820 -0.185 0.000 1.883 182 A HA -0.185 4.135 4.320 0.000 0.000 0.217 182 A C 2.350 179.791 177.584 -0.238 0.000 1.186 182 A CA 1.638 53.209 52.037 -0.777 0.000 0.624 182 A CB -0.769 17.571 19.000 -1.101 0.000 0.822 182 A HN 0.386 nan 8.150 nan 0.000 0.444 183 Q N -1.447 118.297 119.800 -0.094 0.000 2.135 183 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 183 Q C 1.900 177.961 176.000 0.101 0.000 0.981 183 Q CA 2.248 58.067 55.803 0.025 0.000 0.856 183 Q CB -0.414 28.338 28.738 0.024 0.000 0.902 183 Q HN 0.786 nan 8.270 nan 0.000 0.425 184 Y N 0.559 120.861 120.300 0.002 0.000 2.145 184 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 184 Y C 2.159 178.035 175.900 -0.039 0.000 1.145 184 Y CA 1.629 59.730 58.100 0.002 0.000 1.148 184 Y CB -0.401 38.072 38.460 0.023 0.000 0.981 184 Y HN -0.087 nan 8.280 nan 0.000 0.507 185 V N 0.004 119.834 119.914 -0.140 0.000 2.343 185 V HA -0.311 3.809 4.120 0.000 0.000 0.247 185 V C 2.120 177.974 176.094 -0.399 0.000 1.051 185 V CA 2.243 64.338 62.300 -0.342 0.000 1.036 185 V CB -1.191 30.572 31.823 -0.100 0.000 0.654 185 V HN 0.627 nan 8.190 nan 0.000 0.451 186 Y N 1.396 121.535 120.300 -0.269 0.000 2.114 186 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 186 Y C 2.661 178.449 175.900 -0.186 0.000 1.143 186 Y CA 2.327 60.313 58.100 -0.190 0.000 1.135 186 Y CB -0.401 38.007 38.460 -0.088 0.000 0.980 186 Y HN 0.099 nan 8.280 nan 0.000 0.499 187 K N -0.386 119.816 120.400 -0.331 0.000 2.160 187 K HA -0.174 4.146 4.320 0.000 0.000 0.206 187 K C 1.408 177.749 176.600 -0.431 0.000 1.047 187 K CA 1.917 57.997 56.287 -0.344 0.000 0.930 187 K CB -0.413 32.042 32.500 -0.075 0.000 0.720 187 K HN 0.587 nan 8.250 nan 0.000 0.450 188 T N -1.789 112.466 114.554 -0.498 0.000 3.188 188 T HA 0.156 4.506 4.350 0.000 0.000 0.250 188 T C 0.343 174.834 174.700 -0.349 0.000 1.077 188 T CA -0.315 61.530 62.100 -0.425 0.000 0.967 188 T CB 0.012 68.546 68.868 -0.557 0.000 1.006 188 T HN 0.092 nan 8.240 nan 0.000 0.552 189 N N 0.844 119.292 118.700 -0.420 0.000 2.605 189 N HA 0.105 4.845 4.740 0.000 0.000 0.265 189 N C 0.072 175.344 175.510 -0.397 0.000 1.625 189 N CA -0.055 52.817 53.050 -0.297 0.000 0.862 189 N CB 0.976 39.307 38.487 -0.259 0.000 1.415 189 N HN 0.367 nan 8.380 nan 0.000 0.513 190 E N 0.699 120.596 120.200 -0.506 0.000 2.160 190 E HA -0.191 4.159 4.350 0.000 0.000 0.195 190 E C 1.318 177.778 176.600 -0.233 0.000 0.991 190 E CA 1.323 57.355 56.400 -0.613 0.000 0.810 190 E CB 0.190 29.654 29.700 -0.393 0.000 0.742 190 E HN 0.458 nan 8.360 nan 0.000 0.466 191 D N 0.203 120.510 120.400 -0.154 0.000 2.312 191 D HA -0.164 4.476 4.640 0.000 0.000 0.211 191 D C 1.512 177.770 176.300 -0.071 0.000 0.964 191 D CA 0.719 54.664 54.000 -0.092 0.000 0.877 191 D CB 0.037 40.799 40.800 -0.064 0.000 0.924 191 D HN 0.334 nan 8.370 nan 0.000 0.515 192 I N -0.145 120.402 120.570 -0.039 0.000 4.624 192 I HA -0.521 3.649 4.170 0.000 0.000 0.049 192 I C 2.114 178.270 176.117 0.066 0.000 0.621 192 I CA 2.152 63.470 61.300 0.029 0.000 0.836 192 I CB -1.143 36.843 38.000 -0.022 0.000 0.765 192 I HN -0.007 nan 8.210 nan 0.000 0.159 193 K N 0.683 121.084 120.400 0.001 0.000 2.071 193 K HA -0.275 4.045 4.320 0.000 0.000 0.217 193 K C 1.858 178.519 176.600 0.103 0.000 1.054 193 K CA 2.522 58.844 56.287 0.058 0.000 0.937 193 K CB -0.589 31.911 32.500 0.001 0.000 0.719 193 K HN 0.722 nan 8.250 nan 0.000 0.454 194 G N 0.085 108.908 108.800 0.039 0.000 2.446 194 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 194 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 194 G C 1.335 176.163 174.900 -0.121 0.000 1.168 194 G CA 0.756 45.835 45.100 -0.035 0.000 0.771 194 G HN 0.323 nan 8.290 nan 0.000 0.551 195 F N 0.726 120.628 119.950 -0.081 0.000 2.416 195 F HA 0.116 4.643 4.527 -0.000 0.000 0.296 195 F C 2.561 178.350 175.800 -0.019 0.000 1.099 195 F CA 0.442 58.452 58.000 0.017 0.000 1.427 195 F CB 0.221 39.303 39.000 0.136 0.000 1.079 195 F HN -0.020 nan 8.300 nan 0.000 0.536 196 V N 0.618 120.589 119.914 0.096 0.000 2.490 196 V HA -0.312 3.808 4.120 0.000 0.000 0.250 196 V C 2.096 177.994 176.094 -0.326 0.000 1.061 196 V CA 1.822 64.154 62.300 0.053 0.000 1.064 196 V CB -0.723 31.243 31.823 0.239 0.000 0.670 196 V HN 0.263 nan 8.190 nan 0.000 0.461 197 K N -0.776 119.193 120.400 -0.719 0.000 2.360 197 K HA -0.174 4.146 4.320 0.000 0.000 0.201 197 K C 1.768 177.947 176.600 -0.702 0.000 1.046 197 K CA 1.354 56.929 56.287 -1.187 0.000 0.940 197 K CB -0.240 31.601 32.500 -1.098 0.000 0.748 197 K HN 0.538 nan 8.250 nan 0.000 0.465 198 Y N 0.460 120.548 120.300 -0.352 0.000 2.544 198 Y HA 0.139 4.689 4.550 0.000 0.000 0.286 198 Y C 1.092 176.920 175.900 -0.121 0.000 1.141 198 Y CA -0.571 57.366 58.100 -0.273 0.000 1.299 198 Y CB -0.346 37.826 38.460 -0.481 0.000 1.030 198 Y HN -0.084 nan 8.280 nan 0.000 0.543 199 A N 0.461 123.319 122.820 0.064 0.000 2.477 199 A HA 0.148 4.468 4.320 0.000 0.000 0.246 199 A C 1.732 179.432 177.584 0.193 0.000 1.078 199 A CA 0.080 52.220 52.037 0.171 0.000 0.770 199 A CB 0.443 19.583 19.000 0.234 0.000 1.011 199 A HN 0.172 nan 8.150 nan 0.000 0.494 200 K N 0.993 121.506 120.400 0.188 0.000 2.063 200 K HA -0.212 4.108 4.320 0.000 0.000 0.208 200 K C 1.891 178.616 176.600 0.208 0.000 1.048 200 K CA 2.455 58.844 56.287 0.170 0.000 0.928 200 K CB -0.917 31.674 32.500 0.152 0.000 0.713 200 K HN 0.994 nan 8.250 nan 0.000 0.442 201 H N -1.383 117.774 119.070 0.145 0.000 2.421 201 H HA -0.073 4.483 4.556 0.000 0.000 0.298 201 H C 1.777 177.176 175.328 0.119 0.000 1.087 201 H CA 2.127 58.256 56.048 0.136 0.000 1.330 201 H CB -0.510 29.339 29.762 0.144 0.000 1.388 201 H HN 0.547 nan 8.280 nan 0.000 0.526 202 Y N 1.617 121.915 120.300 -0.004 0.000 2.207 202 Y HA -0.219 4.331 4.550 0.000 0.000 0.287 202 Y C 2.005 177.799 175.900 -0.176 0.000 1.156 202 Y CA 1.922 59.932 58.100 -0.148 0.000 1.182 202 Y CB -0.054 38.309 38.460 -0.162 0.000 0.979 202 Y HN 0.183 nan 8.280 nan 0.000 0.521 203 K N -0.571 119.780 120.400 -0.082 0.000 2.097 203 K HA -0.204 4.116 4.320 0.000 0.000 0.206 203 K C 2.179 178.657 176.600 -0.202 0.000 1.049 203 K CA 1.316 57.509 56.287 -0.156 0.000 0.933 203 K CB -0.200 32.281 32.500 -0.032 0.000 0.717 203 K HN 0.096 nan 8.250 nan 0.000 0.442 204 R N 1.439 121.841 120.500 -0.163 0.000 2.066 204 R HA -0.038 4.302 4.340 0.000 0.000 0.232 204 R C 1.088 177.247 176.300 -0.234 0.000 1.131 204 R CA 1.001 57.010 56.100 -0.151 0.000 0.955 204 R CB -0.447 29.808 30.300 -0.076 0.000 0.851 204 R HN -0.027 nan 8.270 nan 0.000 0.432 208 L N 1.496 122.662 121.223 -0.095 0.000 2.591 208 L HA 0.362 4.702 4.340 0.000 0.000 0.228 208 L C 1.281 178.119 176.870 -0.053 0.000 1.133 208 L CA 0.686 55.490 54.840 -0.061 0.000 0.880 208 L CB 0.282 42.311 42.059 -0.051 0.000 1.033 208 L HN 0.499 nan 8.230 nan 0.000 0.450 209 G N 0.818 109.575 108.800 -0.072 0.000 2.198 209 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 209 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 209 G C 0.395 175.276 174.900 -0.032 0.000 1.042 209 G CA 0.017 45.086 45.100 -0.052 0.000 0.791 209 G HN 0.350 nan 8.290 nan 0.000 0.502 210 L N -0.398 120.799 121.223 -0.044 0.000 2.851 210 L HA 0.273 4.613 4.340 0.000 0.000 0.237 210 L C 2.210 179.115 176.870 0.058 0.000 1.257 210 L CA 0.159 55.003 54.840 0.006 0.000 1.061 210 L CB 0.161 42.223 42.059 0.005 0.000 1.372 210 L HN 0.292 nan 8.230 nan 0.000 0.493 211 K N 0.983 121.409 120.400 0.044 0.000 2.089 211 K HA -0.209 4.111 4.320 0.000 0.000 0.210 211 K C 1.851 178.572 176.600 0.202 0.000 1.048 211 K CA 1.440 57.807 56.287 0.132 0.000 0.926 211 K CB 0.234 32.782 32.500 0.080 0.000 0.714 211 K HN 0.291 nan 8.250 nan 0.000 0.448 212 K N 0.609 121.083 120.400 0.123 0.000 2.032 212 K HA -0.163 4.157 4.320 0.000 0.000 0.209 212 K C 1.783 178.468 176.600 0.143 0.000 1.048 212 K CA 1.607 57.960 56.287 0.110 0.000 0.927 212 K CB -0.337 32.197 32.500 0.056 0.000 0.712 212 K HN 0.281 nan 8.250 nan 0.000 0.441 213 D N 0.511 120.995 120.400 0.140 0.000 2.117 213 D HA -0.144 4.496 4.640 0.000 0.000 0.197 213 D C 1.721 178.161 176.300 0.234 0.000 0.987 213 D CA 0.709 54.812 54.000 0.171 0.000 0.829 213 D CB -0.367 40.517 40.800 0.139 0.000 0.961 213 D HN 0.101 nan 8.370 nan 0.000 0.460 214 F N 2.302 122.318 119.950 0.111 0.000 2.095 214 F HA -0.180 4.347 4.527 0.000 0.000 0.298 214 F C 2.056 177.929 175.800 0.122 0.000 1.104 214 F CA 1.459 59.535 58.000 0.126 0.000 1.232 214 F CB -0.067 39.016 39.000 0.139 0.000 0.987 214 F HN -0.134 nan 8.300 nan 0.000 0.475 215 E N -0.785 119.349 120.200 -0.110 0.000 2.106 215 E HA -0.261 4.089 4.350 0.000 0.000 0.192 215 E C 2.100 178.614 176.600 -0.144 0.000 0.984 215 E CA 1.507 57.770 56.400 -0.228 0.000 0.806 215 E CB -0.968 28.733 29.700 0.001 0.000 0.750 215 E HN 0.646 nan 8.360 nan 0.000 0.458 216 Y N 1.357 121.593 120.300 -0.107 0.000 2.163 216 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 216 Y C 2.366 178.213 175.900 -0.089 0.000 1.136 216 Y CA 1.330 59.388 58.100 -0.070 0.000 1.147 216 Y CB -0.448 38.000 38.460 -0.020 0.000 0.987 216 Y HN -0.017 nan 8.280 nan 0.000 0.509 217 C N -0.485 118.773 119.300 -0.070 0.000 2.449 217 C HA -0.122 4.338 4.460 0.000 0.000 0.283 217 C C 2.584 177.443 174.990 -0.218 0.000 1.453 217 C CA 0.896 59.838 59.018 -0.127 0.000 1.779 217 C CB -2.083 25.688 27.740 0.051 0.000 1.779 217 C HN 0.732 nan 8.230 nan 0.000 0.546 218 C N 0.689 119.803 119.300 -0.309 0.000 2.626 218 C HA 0.066 4.526 4.460 0.000 0.000 0.266 218 C C 1.039 175.861 174.990 -0.281 0.000 1.317 218 C CA -0.153 58.679 59.018 -0.309 0.000 1.716 218 C CB -1.328 26.151 27.740 -0.435 0.000 1.819 218 C HN 0.535 nan 8.230 nan 0.000 0.578 219 K N 2.335 122.550 120.400 -0.307 0.000 2.379 219 K HA 0.167 4.487 4.320 0.000 0.000 0.284 219 K C -0.159 176.304 176.600 -0.227 0.000 1.044 219 K CA 0.342 56.470 56.287 -0.265 0.000 0.974 219 K CB 0.725 33.044 32.500 -0.302 0.000 0.962 219 K HN 0.455 nan 8.250 nan 0.000 0.474 220 K N 1.870 122.162 120.400 -0.180 0.000 2.249 220 K HA -0.030 4.290 4.320 0.000 0.000 0.280 220 K C -0.047 176.530 176.600 -0.038 0.000 1.033 220 K CA -0.055 56.160 56.287 -0.120 0.000 0.946 220 K CB 0.403 32.827 32.500 -0.127 0.000 1.005 220 K HN 0.602 nan 8.250 nan 0.000 0.469 221 D N 2.044 122.460 120.400 0.027 0.000 2.723 221 D HA -0.177 4.463 4.640 0.000 0.000 0.236 221 D C 0.340 176.632 176.300 -0.013 0.000 1.138 221 D CA 0.865 54.881 54.000 0.025 0.000 0.676 221 D CB -0.928 39.903 40.800 0.051 0.000 1.069 221 D HN 0.645 nan 8.370 nan 0.000 0.430 222 I N -3.925 116.621 120.570 -0.041 0.000 3.783 222 I HA 0.226 4.396 4.170 0.000 0.000 0.310 222 I C 0.143 176.249 176.117 -0.018 0.000 1.274 222 I CA -0.316 60.962 61.300 -0.038 0.000 1.294 222 I CB 0.419 38.380 38.000 -0.064 0.000 1.051 222 I HN -0.059 nan 8.210 nan 0.000 0.435 223 V N 2.837 122.740 119.914 -0.019 0.000 2.448 223 V HA 0.378 4.498 4.120 0.000 0.000 0.295 223 V C 0.393 176.481 176.094 -0.010 0.000 1.025 223 V CA -0.645 61.651 62.300 -0.007 0.000 0.859 223 V CB 1.749 33.571 31.823 -0.001 0.000 0.988 223 V HN 0.145 nan 8.190 nan 0.000 0.431 224 K N 2.948 123.342 120.400 -0.009 0.000 2.387 224 K HA 0.331 4.651 4.320 0.000 0.000 0.198 224 K C -0.264 176.327 176.600 -0.015 0.000 1.022 224 K CA -0.076 56.203 56.287 -0.014 0.000 1.128 224 K CB 0.226 32.719 32.500 -0.011 0.000 0.853 224 K HN 0.395 nan 8.250 nan 0.000 0.523 225 L N 0.678 121.893 121.223 -0.013 0.000 2.325 225 L HA 0.261 4.601 4.340 0.000 0.000 0.279 225 L C -0.598 176.262 176.870 -0.017 0.000 1.054 225 L CA -0.593 54.239 54.840 -0.013 0.000 0.804 225 L CB 1.833 43.887 42.059 -0.008 0.000 1.200 225 L HN -0.249 nan 8.230 nan 0.000 0.436 226 V N 5.610 125.513 119.914 -0.017 0.000 2.266 226 V HA 0.361 4.481 4.120 0.000 0.000 0.271 226 V C -2.104 173.983 176.094 -0.011 0.000 1.032 226 V CA -1.499 60.789 62.300 -0.019 0.000 0.806 226 V CB 0.794 32.602 31.823 -0.024 0.000 1.052 226 V HN 0.691 nan 8.190 nan 0.000 0.449 227 P HA 0.245 nan 4.420 nan 0.000 0.269 227 P C -0.655 176.654 177.300 0.014 0.000 1.215 227 P CA -0.062 63.039 63.100 0.001 0.000 0.780 227 P CB 0.614 32.312 31.700 -0.003 0.000 0.898 228 Q N 1.067 120.884 119.800 0.028 0.000 2.285 228 Q HA 0.347 4.687 4.340 0.000 0.000 0.269 228 Q C -1.796 174.255 176.000 0.084 0.000 1.030 228 Q CA -0.850 54.980 55.803 0.045 0.000 0.788 228 Q CB 1.194 29.942 28.738 0.016 0.000 1.266 228 Q HN 0.395 nan 8.270 nan 0.000 0.438 229 Y N 2.570 122.859 120.300 -0.018 0.000 2.336 229 Y HA 0.507 5.057 4.550 0.000 0.000 0.335 229 Y C -1.132 174.763 175.900 -0.007 0.000 1.046 229 Y CA 0.354 58.446 58.100 -0.014 0.000 1.198 229 Y CB 1.279 39.731 38.460 -0.013 0.000 1.182 229 Y HN 0.525 nan 8.280 nan 0.000 0.502 230 T N 6.517 120.784 114.554 -0.479 0.000 3.237 230 T HA 0.183 4.533 4.350 0.000 0.000 0.319 230 T C -1.079 173.366 174.700 -0.425 0.000 1.037 230 T CA -1.052 60.822 62.100 -0.376 0.000 1.048 230 T CB 0.572 69.344 68.868 -0.160 0.000 1.081 230 T HN 0.703 nan 8.240 nan 0.000 0.455 231 N N 1.949 120.411 118.700 -0.398 0.000 2.725 231 N HA -0.225 4.515 4.740 0.000 0.000 0.251 231 N C 1.126 176.493 175.510 -0.238 0.000 1.031 231 N CA 1.673 54.576 53.050 -0.245 0.000 0.720 231 N CB -1.290 37.122 38.487 -0.125 0.000 0.930 231 N HN 1.454 nan 8.380 nan 0.000 0.543 232 G N -1.149 107.397 108.800 -0.424 0.000 2.162 232 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 232 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 232 G C -0.151 174.798 174.900 0.081 0.000 0.976 232 G CA 0.825 45.897 45.100 -0.047 0.000 0.655 232 G HN 0.590 nan 8.290 nan 0.000 0.533 233 E N -0.864 119.282 120.200 -0.090 0.000 2.317 233 E HA 0.658 5.008 4.350 0.000 0.000 0.270 233 E C -0.465 176.170 176.600 0.058 0.000 0.885 233 E CA -0.959 55.457 56.400 0.026 0.000 0.760 233 E CB 1.810 31.503 29.700 -0.012 0.000 1.227 233 E HN 0.235 nan 8.360 nan 0.000 0.434 234 I N 4.189 124.815 120.570 0.093 0.000 2.362 234 I HA 0.377 4.547 4.170 0.000 0.000 0.289 234 I C -0.500 175.626 176.117 0.015 0.000 0.994 234 I CA -0.413 60.935 61.300 0.080 0.000 1.158 234 I CB 0.687 38.740 38.000 0.089 0.000 1.315 234 I HN 0.241 nan 8.210 nan 0.000 0.451 235 L N 0.000 121.227 121.223 0.007 0.000 2.949 235 L HA 0.000 4.340 4.340 0.000 0.000 0.249 235 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 235 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502