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 1q1j_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLRL TcVASGFTFS DVWLNWVRQA PGKGLEWVGR DATA SEQUENCE ITDGGTTDYA ASVKGRFTIS RDDSKNTLYL QLKTEDTAVY ScTTDGFIMM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPCSRS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYTcNV NHKPSNTKVD KRVXXEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.656 176.600 0.093 0.000 1.382 1 E CA 0.000 56.434 56.400 0.056 0.000 0.976 1 E CB 0.000 29.725 29.700 0.042 0.000 0.812 2 V N 2.453 122.432 119.914 0.108 0.000 2.581 2 V HA 0.599 4.719 4.120 0.000 0.000 0.303 2 V C -0.079 176.108 176.094 0.155 0.000 1.041 2 V CA -0.195 62.218 62.300 0.187 0.000 0.907 2 V CB 1.618 33.534 31.823 0.155 0.000 0.994 2 V HN 0.683 nan 8.190 nan 0.000 0.442 3 Q N 4.134 124.058 119.800 0.206 0.000 2.575 3 Q HA 0.758 5.099 4.340 0.000 0.000 0.290 3 Q C -2.261 173.841 176.000 0.171 0.000 0.963 3 Q CA -1.022 54.871 55.803 0.150 0.000 0.783 3 Q CB 2.542 31.336 28.738 0.093 0.000 1.467 3 Q HN 0.541 nan 8.270 nan 0.000 0.402 4 L N 1.393 122.688 121.223 0.121 0.000 2.439 4 L HA 0.623 4.963 4.340 0.000 0.000 0.270 4 L C -1.246 175.659 176.870 0.058 0.000 0.972 4 L CA -1.013 53.881 54.840 0.090 0.000 0.836 4 L CB 2.387 44.492 42.059 0.076 0.000 1.255 4 L HN 0.495 nan 8.230 nan 0.000 0.404 5 V N 3.312 123.245 119.914 0.033 0.000 2.350 5 V HA 0.354 4.474 4.120 0.000 0.000 0.285 5 V C -0.063 176.057 176.094 0.043 0.000 1.014 5 V CA -0.660 61.663 62.300 0.039 0.000 0.831 5 V CB 1.526 33.365 31.823 0.026 0.000 1.000 5 V HN 0.725 nan 8.190 nan 0.000 0.433 6 E N 4.073 124.322 120.200 0.081 0.000 2.232 6 E HA 0.831 5.181 4.350 0.000 0.000 0.265 6 E C -0.481 176.194 176.600 0.124 0.000 1.001 6 E CA -0.586 55.893 56.400 0.132 0.000 0.870 6 E CB 2.332 32.170 29.700 0.229 0.000 1.175 6 E HN 0.611 nan 8.360 nan 0.000 0.407 7 S N -1.790 113.989 115.700 0.131 0.000 2.672 7 S HA 0.678 5.148 4.470 0.000 0.000 0.271 7 S C 0.515 175.162 174.600 0.079 0.000 1.171 7 S CA -0.345 57.910 58.200 0.092 0.000 0.817 7 S CB 1.143 64.380 63.200 0.063 0.000 1.150 7 S HN 1.228 nan 8.310 nan 0.000 0.478 8 G N -0.627 108.201 108.800 0.047 0.000 2.201 8 G HA2 0.088 4.048 3.960 0.000 0.000 0.212 8 G HA3 0.088 4.048 3.960 0.000 0.000 0.212 8 G C 0.657 175.550 174.900 -0.013 0.000 0.994 8 G CA 0.126 45.233 45.100 0.013 0.000 0.644 8 G HN 1.585 nan 8.290 nan 0.000 0.508 9 G N -0.133 108.675 108.800 0.014 0.000 2.594 9 G HA2 0.714 4.674 3.960 0.000 0.000 0.243 9 G HA3 0.714 4.674 3.960 0.000 0.000 0.243 9 G C 0.594 175.506 174.900 0.020 0.000 1.229 9 G CA 0.949 46.056 45.100 0.012 0.000 0.843 9 G HN 1.659 nan 8.290 nan 0.000 0.578 10 G N -0.918 107.898 108.800 0.026 0.000 2.325 10 G HA2 0.473 4.433 3.960 0.000 0.000 0.295 10 G HA3 0.473 4.433 3.960 0.000 0.000 0.295 10 G C -1.769 173.167 174.900 0.060 0.000 1.274 10 G CA -0.639 44.487 45.100 0.044 0.000 0.857 10 G HN 1.105 nan 8.290 nan 0.000 0.499 11 L N 0.589 121.858 121.223 0.076 0.000 2.289 11 L HA 0.810 5.150 4.340 0.000 0.000 0.285 11 L C -0.390 176.505 176.870 0.041 0.000 1.049 11 L CA -0.501 54.395 54.840 0.093 0.000 0.804 11 L CB 1.468 43.618 42.059 0.151 0.000 1.195 11 L HN 0.519 nan 8.230 nan 0.000 0.428 12 V N 4.209 124.137 119.914 0.024 0.000 2.841 12 V HA 0.522 4.642 4.120 0.000 0.000 0.310 12 V C -0.298 175.792 176.094 -0.008 0.000 1.090 12 V CA -1.193 61.104 62.300 -0.005 0.000 0.930 12 V CB 1.896 33.701 31.823 -0.030 0.000 1.014 12 V HN 0.594 nan 8.190 nan 0.000 0.425 13 K N 2.421 122.811 120.400 -0.017 0.000 2.168 13 K HA 0.381 4.701 4.320 0.000 0.000 0.258 13 K C -2.576 174.013 176.600 -0.019 0.000 1.010 13 K CA -1.745 54.529 56.287 -0.022 0.000 0.929 13 K CB 0.700 33.186 32.500 -0.023 0.000 0.998 13 K HN 0.352 nan 8.250 nan 0.000 0.479 14 P HA 0.008 nan 4.420 nan 0.000 0.268 14 P C 0.632 177.925 177.300 -0.012 0.000 1.204 14 P CA 0.786 63.880 63.100 -0.009 0.000 0.768 14 P CB 0.481 32.174 31.700 -0.010 0.000 0.842 15 G N 1.776 110.571 108.800 -0.008 0.000 2.258 15 G HA2 -0.174 3.786 3.960 0.000 0.000 0.233 15 G HA3 -0.174 3.786 3.960 0.000 0.000 0.233 15 G C 0.720 175.606 174.900 -0.024 0.000 1.006 15 G CA -0.102 44.991 45.100 -0.012 0.000 0.620 15 G HN 0.867 nan 8.290 nan 0.000 0.511 16 G N -0.079 108.703 108.800 -0.030 0.000 2.583 16 G HA2 0.535 4.495 3.960 0.000 0.000 0.275 16 G HA3 0.535 4.495 3.960 0.000 0.000 0.275 16 G C 0.162 175.022 174.900 -0.066 0.000 1.342 16 G CA 0.934 46.008 45.100 -0.044 0.000 1.030 16 G HN 1.065 nan 8.290 nan 0.000 0.520 17 S N -1.607 114.043 115.700 -0.083 0.000 2.599 17 S HA 0.725 5.195 4.470 0.000 0.000 0.294 17 S C -1.245 173.270 174.600 -0.142 0.000 1.094 17 S CA -0.401 57.726 58.200 -0.122 0.000 0.931 17 S CB 1.876 65.010 63.200 -0.111 0.000 1.093 17 S HN 0.579 nan 8.310 nan 0.000 0.488 18 L N 1.565 122.667 121.223 -0.203 0.000 2.545 18 L HA 0.597 4.937 4.340 0.000 0.000 0.258 18 L C -1.277 175.438 176.870 -0.259 0.000 0.942 18 L CA -0.284 54.429 54.840 -0.211 0.000 0.855 18 L CB 2.052 43.966 42.059 -0.242 0.000 1.374 18 L HN 0.732 nan 8.230 nan 0.000 0.411 19 R N 4.005 124.388 120.500 -0.194 0.000 2.435 19 R HA 0.761 5.102 4.340 0.000 0.000 0.308 19 R C -1.695 174.530 176.300 -0.125 0.000 0.975 19 R CA -0.463 55.535 56.100 -0.171 0.000 0.867 19 R CB 0.894 31.132 30.300 -0.103 0.000 1.171 19 R HN 0.693 nan 8.270 nan 0.000 0.470 20 L N 3.251 124.355 121.223 -0.198 0.000 2.343 20 L HA 0.592 4.932 4.340 0.000 0.000 0.275 20 L C 0.260 177.191 176.870 0.102 0.000 1.056 20 L CA -0.829 53.945 54.840 -0.111 0.000 0.804 20 L CB 1.864 43.727 42.059 -0.327 0.000 1.203 20 L HN 0.725 nan 8.230 nan 0.000 0.440 21 T N -1.386 113.284 114.554 0.193 0.000 2.907 21 T HA 0.537 4.887 4.350 0.000 0.000 0.292 21 T C -0.895 173.917 174.700 0.187 0.000 1.043 21 T CA -0.777 61.420 62.100 0.162 0.000 1.003 21 T CB 1.848 70.764 68.868 0.080 0.000 1.084 21 T HN 0.705 nan 8.240 nan 0.000 0.483 22 c N 2.964 121.600 118.600 0.060 0.000 2.481 22 c HA 0.768 5.338 4.570 0.000 0.000 0.324 22 c C -0.895 173.119 174.090 -0.127 0.000 1.170 22 c CA -0.245 56.080 56.329 -0.006 0.000 1.361 22 c CB 0.076 42.516 42.510 -0.117 0.000 1.977 22 c HN 0.923 nan 8.230 nan 0.000 0.459 23 V N 5.804 125.651 119.914 -0.111 0.000 2.435 23 V HA 0.818 4.938 4.120 0.000 0.000 0.290 23 V C 0.683 176.694 176.094 -0.139 0.000 1.030 23 V CA -0.004 62.187 62.300 -0.181 0.000 0.881 23 V CB 1.423 33.162 31.823 -0.139 0.000 0.983 23 V HN 1.161 nan 8.190 nan 0.000 0.445 24 A N 3.882 126.562 122.820 -0.234 0.000 2.322 24 A HA 1.012 5.332 4.320 0.000 0.000 0.327 24 A C -0.112 177.329 177.584 -0.238 0.000 1.134 24 A CA -0.299 51.657 52.037 -0.134 0.000 0.831 24 A CB 1.684 20.671 19.000 -0.022 0.000 1.288 24 A HN 1.268 nan 8.150 nan 0.000 0.472 25 S N -1.185 114.416 115.700 -0.165 0.000 2.543 25 S HA 0.652 5.122 4.470 0.000 0.000 0.274 25 S C 0.153 174.736 174.600 -0.028 0.000 1.149 25 S CA 0.207 58.312 58.200 -0.158 0.000 0.866 25 S CB 1.016 64.176 63.200 -0.068 0.000 1.111 25 S HN 2.683 nan 8.310 nan 0.000 0.457 26 G N 0.547 109.325 108.800 -0.038 0.000 2.179 26 G HA2 0.029 3.989 3.960 0.000 0.000 0.220 26 G HA3 0.029 3.989 3.960 0.000 0.000 0.220 26 G C -0.260 174.795 174.900 0.259 0.000 0.990 26 G CA 0.377 45.555 45.100 0.129 0.000 0.646 26 G HN 2.050 nan 8.290 nan 0.000 0.517 27 F N -2.132 117.845 119.950 0.044 0.000 2.773 27 F HA 0.688 5.216 4.527 0.000 0.000 0.314 27 F C -0.124 175.727 175.800 0.084 0.000 1.160 27 F CA -0.908 57.121 58.000 0.049 0.000 0.920 27 F CB 0.366 39.388 39.000 0.037 0.000 1.323 27 F HN 0.018 nan 8.300 nan 0.000 0.457 28 T N 2.951 117.634 114.554 0.214 0.000 2.978 28 T HA 0.074 4.424 4.350 0.000 0.000 0.278 28 T C 0.771 175.591 174.700 0.200 0.000 0.945 28 T CA 0.034 62.214 62.100 0.134 0.000 1.070 28 T CB -0.579 68.374 68.868 0.141 0.000 0.948 28 T HN 0.586 nan 8.240 nan 0.000 0.617 29 F N 3.693 123.553 119.950 -0.151 0.000 2.087 29 F HA -0.265 4.262 4.527 0.000 0.000 0.299 29 F C 2.544 178.398 175.800 0.090 0.000 1.100 29 F CA 2.249 60.203 58.000 -0.076 0.000 1.226 29 F CB -0.521 38.354 39.000 -0.208 0.000 0.983 29 F HN 0.578 nan 8.300 nan 0.000 0.479 30 S N -0.807 114.951 115.700 0.096 0.000 2.440 30 S HA -0.218 4.253 4.470 0.000 0.000 0.238 30 S C 1.566 176.167 174.600 0.002 0.000 1.010 30 S CA 1.542 59.750 58.200 0.014 0.000 0.972 30 S CB -0.699 62.560 63.200 0.097 0.000 0.774 30 S HN 0.525 nan 8.310 nan 0.000 0.501 31 D N 1.395 121.830 120.400 0.059 0.000 2.348 31 D HA 0.139 4.779 4.640 0.000 0.000 0.211 31 D C 0.953 177.318 176.300 0.109 0.000 0.998 31 D CA 0.521 54.576 54.000 0.092 0.000 0.873 31 D CB 0.456 41.323 40.800 0.112 0.000 0.925 31 D HN 0.569 nan 8.370 nan 0.000 0.524 32 V N -2.416 117.544 119.914 0.077 0.000 2.834 32 V HA 0.517 4.637 4.120 0.000 0.000 0.313 32 V C -0.546 175.660 176.094 0.187 0.000 1.060 32 V CA -1.029 61.332 62.300 0.102 0.000 0.989 32 V CB 1.578 33.436 31.823 0.058 0.000 1.041 32 V HN -0.166 nan 8.190 nan 0.000 0.459 33 W N 2.478 123.725 121.300 -0.089 0.000 2.316 33 W HA 0.773 5.433 4.660 0.000 0.000 0.321 33 W C -0.308 176.148 176.519 -0.105 0.000 1.203 33 W CA -1.029 56.267 57.345 -0.082 0.000 1.214 33 W CB 0.770 30.207 29.460 -0.038 0.000 1.169 33 W HN 0.561 nan 8.180 nan 0.000 0.561 34 L N 4.131 125.397 121.223 0.073 0.000 2.342 34 L HA 0.507 4.848 4.340 0.000 0.000 0.271 34 L C -0.007 176.856 176.870 -0.013 0.000 1.008 34 L CA -0.863 53.960 54.840 -0.028 0.000 0.818 34 L CB 1.399 43.402 42.059 -0.093 0.000 1.296 34 L HN 0.328 nan 8.230 nan 0.000 0.427 35 N N 0.952 119.598 118.700 -0.090 0.000 2.265 35 N HA 0.435 5.175 4.740 0.000 0.000 0.300 35 N C -1.761 173.622 175.510 -0.211 0.000 1.148 35 N CA -0.515 52.521 53.050 -0.024 0.000 0.772 35 N CB 2.387 40.950 38.487 0.127 0.000 1.434 35 N HN 0.430 nan 8.380 nan 0.000 0.481 36 W N 1.098 122.340 121.300 -0.097 0.000 2.587 36 W HA 0.523 5.184 4.660 0.000 0.000 0.324 36 W C 0.074 176.537 176.519 -0.093 0.000 1.040 36 W CA -0.603 56.723 57.345 -0.033 0.000 1.222 36 W CB 1.396 30.877 29.460 0.036 0.000 1.381 36 W HN 0.180 nan 8.180 nan 0.000 0.483 37 V N 1.542 121.592 119.914 0.228 0.000 3.074 37 V HA 0.861 4.981 4.120 0.000 0.000 0.314 37 V C -0.712 175.426 176.094 0.074 0.000 1.117 37 V CA -1.537 60.844 62.300 0.134 0.000 1.014 37 V CB 2.044 33.953 31.823 0.143 0.000 1.057 37 V HN 0.676 nan 8.190 nan 0.000 0.438 38 R N 1.419 121.897 120.500 -0.037 0.000 2.668 38 R HA 0.741 5.081 4.340 0.000 0.000 0.272 38 R C -1.435 174.814 176.300 -0.084 0.000 1.019 38 R CA -0.792 55.167 56.100 -0.235 0.000 0.894 38 R CB 2.127 31.989 30.300 -0.730 0.000 1.228 38 R HN 0.851 nan 8.270 nan 0.000 0.460 39 Q N 2.321 122.083 119.800 -0.063 0.000 2.337 39 Q HA 0.532 4.872 4.340 0.000 0.000 0.260 39 Q C -1.380 174.626 176.000 0.010 0.000 0.982 39 Q CA -0.514 55.294 55.803 0.008 0.000 0.734 39 Q CB 2.152 30.924 28.738 0.057 0.000 1.272 39 Q HN 0.845 nan 8.270 nan 0.000 0.461 40 A N 4.546 127.374 122.820 0.013 0.000 2.313 40 A HA 0.603 4.923 4.320 0.000 0.000 0.261 40 A C -2.325 175.287 177.584 0.047 0.000 1.090 40 A CA -1.260 50.798 52.037 0.036 0.000 0.807 40 A CB -0.098 18.922 19.000 0.034 0.000 1.055 40 A HN 0.625 nan 8.150 nan 0.000 0.492 41 P HA 0.243 nan 4.420 nan 0.000 0.263 41 P C 1.089 178.416 177.300 0.045 0.000 1.195 41 P CA 1.907 65.042 63.100 0.057 0.000 0.762 41 P CB 0.561 32.298 31.700 0.061 0.000 0.799 42 G N 2.929 111.756 108.800 0.045 0.000 2.550 42 G HA2 -0.296 3.664 3.960 0.000 0.000 0.233 42 G HA3 -0.296 3.664 3.960 0.000 0.000 0.233 42 G C 0.468 175.389 174.900 0.035 0.000 1.170 42 G CA 0.111 45.234 45.100 0.038 0.000 0.693 42 G HN 0.540 nan 8.290 nan 0.000 0.512 43 K N 1.070 121.491 120.400 0.035 0.000 2.143 43 K HA 0.481 4.802 4.320 0.000 0.000 0.239 43 K C 1.060 177.683 176.600 0.039 0.000 1.048 43 K CA 0.110 56.418 56.287 0.034 0.000 0.867 43 K CB 0.117 32.636 32.500 0.032 0.000 1.088 43 K HN 0.441 nan 8.250 nan 0.000 0.510 44 G N 0.027 108.853 108.800 0.043 0.000 2.491 44 G HA2 0.354 4.314 3.960 0.000 0.000 0.327 44 G HA3 0.354 4.314 3.960 0.000 0.000 0.327 44 G C -0.588 174.352 174.900 0.067 0.000 1.189 44 G CA -0.875 44.257 45.100 0.053 0.000 0.956 44 G HN 0.407 nan 8.290 nan 0.000 0.491 45 L N 0.282 121.559 121.223 0.091 0.000 2.525 45 L HA 0.133 4.473 4.340 0.000 0.000 0.278 45 L C 0.506 177.452 176.870 0.127 0.000 1.218 45 L CA 0.488 55.403 54.840 0.125 0.000 0.878 45 L CB 0.738 42.910 42.059 0.188 0.000 1.127 45 L HN 0.646 nan 8.230 nan 0.000 0.492 46 E N 4.375 124.647 120.200 0.121 0.000 2.234 46 E HA 0.125 4.475 4.350 0.000 0.000 0.266 46 E C -1.462 175.260 176.600 0.205 0.000 0.877 46 E CA -0.861 55.625 56.400 0.144 0.000 0.758 46 E CB 1.145 30.894 29.700 0.082 0.000 1.170 46 E HN 0.496 nan 8.360 nan 0.000 0.415 47 W N 5.805 127.138 121.300 0.056 0.000 2.266 47 W HA 0.246 4.906 4.660 0.000 0.000 0.317 47 W C -0.283 176.293 176.519 0.094 0.000 1.310 47 W CA -0.209 57.179 57.345 0.072 0.000 1.207 47 W CB 1.108 30.602 29.460 0.055 0.000 1.199 47 W HN 0.417 nan 8.180 nan 0.000 0.544 48 V N 5.707 125.348 119.914 -0.456 0.000 2.672 48 V HA 0.457 4.577 4.120 0.000 0.000 0.242 48 V C 1.125 176.670 176.094 -0.915 0.000 1.059 48 V CA 1.120 63.173 62.300 -0.412 0.000 1.081 48 V CB -0.646 31.171 31.823 -0.011 0.000 0.752 48 V HN 0.872 nan 8.190 nan 0.000 0.472 49 G N 0.259 108.118 108.800 -1.569 0.000 2.315 49 G HA2 0.537 4.497 3.960 0.000 0.000 0.294 49 G HA3 0.537 4.497 3.960 0.000 0.000 0.294 49 G C -1.430 173.136 174.900 -0.557 0.000 1.300 49 G CA -0.439 43.819 45.100 -1.404 0.000 0.843 49 G HN 0.463 nan 8.290 nan 0.000 0.527 50 R N -1.309 119.111 120.500 -0.133 0.000 2.752 50 R HA 0.866 5.206 4.340 0.000 0.000 0.271 50 R C -1.394 174.852 176.300 -0.091 0.000 1.026 50 R CA -0.968 55.165 56.100 0.056 0.000 0.901 50 R CB 1.780 32.259 30.300 0.300 0.000 1.243 50 R HN 0.950 nan 8.270 nan 0.000 0.463 51 I N -0.647 119.862 120.570 -0.102 0.000 3.457 51 I HA 0.300 4.470 4.170 0.000 0.000 0.307 51 I C 0.359 176.267 176.117 -0.349 0.000 1.138 51 I CA -0.628 60.565 61.300 -0.179 0.000 0.974 51 I CB 2.454 40.427 38.000 -0.045 0.000 1.324 51 I HN 0.944 nan 8.210 nan 0.000 0.485 52 T N 0.291 114.884 114.554 0.065 0.000 9.127 52 T HA -0.289 4.061 4.350 0.000 0.000 0.416 52 T C 0.641 175.393 174.700 0.086 0.000 1.437 52 T CA 2.289 64.432 62.100 0.072 0.000 2.459 52 T CB -0.905 68.012 68.868 0.082 0.000 2.981 52 T HN 0.685 nan 8.240 nan 0.000 1.250 53 D N 0.494 120.965 120.400 0.118 0.000 2.388 53 D HA 0.408 5.048 4.640 0.000 0.000 0.221 53 D C 1.590 177.908 176.300 0.029 0.000 1.133 53 D CA 0.903 54.984 54.000 0.135 0.000 0.831 53 D CB 0.269 41.278 40.800 0.347 0.000 0.962 53 D HN 0.709 nan 8.370 nan 0.000 0.502 54 G N 0.427 109.230 108.800 0.005 0.000 2.213 54 G HA2 -0.271 3.689 3.960 0.000 0.000 0.226 54 G HA3 -0.271 3.689 3.960 0.000 0.000 0.226 54 G C 1.149 176.019 174.900 -0.051 0.000 0.992 54 G CA 0.069 45.156 45.100 -0.022 0.000 0.632 54 G HN 0.640 nan 8.290 nan 0.000 0.511 55 G N -0.271 108.476 108.800 -0.088 0.000 2.212 55 G HA2 0.014 3.974 3.960 0.000 0.000 0.267 55 G HA3 0.014 3.974 3.960 0.000 0.000 0.267 55 G C 0.810 175.642 174.900 -0.115 0.000 1.002 55 G CA 1.882 46.923 45.100 -0.098 0.000 0.729 55 G HN 2.312 nan 8.290 nan 0.000 0.517 56 T N -1.132 113.330 114.554 -0.153 0.000 2.868 56 T HA 0.601 4.951 4.350 0.000 0.000 0.292 56 T C 0.501 175.082 174.700 -0.198 0.000 1.028 56 T CA 0.418 62.436 62.100 -0.136 0.000 1.059 56 T CB 1.807 70.605 68.868 -0.117 0.000 0.991 56 T HN 1.198 nan 8.240 nan 0.000 0.531 57 T N -0.933 113.517 114.554 -0.173 0.000 2.885 57 T HA 0.611 4.962 4.350 0.000 0.000 0.285 57 T C -1.394 173.077 174.700 -0.381 0.000 1.019 57 T CA -1.009 60.910 62.100 -0.302 0.000 1.010 57 T CB 1.673 70.345 68.868 -0.327 0.000 1.022 57 T HN 0.598 nan 8.240 nan 0.000 0.466 58 D N 0.853 120.992 120.400 -0.436 0.000 2.457 58 D HA 0.496 5.136 4.640 0.000 0.000 0.240 58 D C -1.235 174.807 176.300 -0.430 0.000 1.041 58 D CA -0.176 53.701 54.000 -0.206 0.000 0.861 58 D CB 1.797 42.704 40.800 0.179 0.000 1.394 58 D HN 0.579 nan 8.370 nan 0.000 0.473 59 Y N -0.043 120.348 120.300 0.152 0.000 2.477 59 Y HA 0.520 5.070 4.550 0.000 0.000 0.347 59 Y C 0.423 176.391 175.900 0.114 0.000 0.981 59 Y CA -1.220 56.875 58.100 -0.009 0.000 1.033 59 Y CB 1.625 40.068 38.460 -0.028 0.000 1.245 59 Y HN 0.386 nan 8.280 nan 0.000 0.455 60 A N 1.294 124.222 122.820 0.181 0.000 2.483 60 A HA 0.466 4.786 4.320 0.000 0.000 0.238 60 A C 1.384 179.046 177.584 0.130 0.000 1.070 60 A CA 0.307 52.504 52.037 0.266 0.000 0.770 60 A CB -0.032 19.073 19.000 0.176 0.000 1.008 60 A HN 1.136 nan 8.150 nan 0.000 0.497 61 A N 1.644 124.537 122.820 0.122 0.000 1.986 61 A HA -0.123 4.197 4.320 0.000 0.000 0.220 61 A C 2.269 179.849 177.584 -0.007 0.000 1.171 61 A CA 2.402 54.474 52.037 0.058 0.000 0.640 61 A CB -0.997 18.037 19.000 0.056 0.000 0.811 61 A HN 1.713 nan 8.150 nan 0.000 0.451 62 S N -0.766 114.917 115.700 -0.028 0.000 2.515 62 S HA 0.046 4.516 4.470 0.000 0.000 0.231 62 S C 1.175 175.645 174.600 -0.217 0.000 0.987 62 S CA 1.097 59.243 58.200 -0.089 0.000 0.936 62 S CB -0.351 62.808 63.200 -0.067 0.000 0.766 62 S HN 1.252 nan 8.310 nan 0.000 0.528 63 V N -3.262 116.477 119.914 -0.292 0.000 3.382 63 V HA 0.455 4.575 4.120 0.000 0.000 0.296 63 V C 0.194 176.058 176.094 -0.384 0.000 1.529 63 V CA -0.658 61.293 62.300 -0.582 0.000 1.048 63 V CB -0.533 30.579 31.823 -1.184 0.000 0.878 63 V HN 0.235 nan 8.190 nan 0.000 0.442 64 K N 1.268 121.549 120.400 -0.198 0.000 2.448 64 K HA 0.446 4.766 4.320 0.000 0.000 0.278 64 K C 1.355 177.859 176.600 -0.160 0.000 1.009 64 K CA 1.359 57.542 56.287 -0.173 0.000 0.995 64 K CB 0.447 32.940 32.500 -0.013 0.000 0.917 64 K HN 0.779 nan 8.250 nan 0.000 0.481 65 G N 3.867 112.548 108.800 -0.198 0.000 2.317 65 G HA2 -0.289 3.671 3.960 0.000 0.000 0.227 65 G HA3 -0.289 3.671 3.960 0.000 0.000 0.227 65 G C 0.930 175.777 174.900 -0.089 0.000 1.042 65 G CA 0.310 45.340 45.100 -0.116 0.000 0.623 65 G HN 0.691 nan 8.290 nan 0.000 0.509 66 R N -0.987 119.477 120.500 -0.059 0.000 2.250 66 R HA 0.405 4.745 4.340 0.000 0.000 0.194 66 R C 0.200 176.633 176.300 0.222 0.000 0.927 66 R CA 0.241 56.389 56.100 0.081 0.000 1.052 66 R CB 0.328 30.723 30.300 0.158 0.000 1.055 66 R HN 0.273 nan 8.270 nan 0.000 0.537 67 F N 0.781 120.555 119.950 -0.292 0.000 2.458 67 F HA 0.425 4.952 4.527 0.000 0.000 0.330 67 F C 0.208 175.754 175.800 -0.423 0.000 1.082 67 F CA -0.948 56.870 58.000 -0.304 0.000 0.995 67 F CB 1.996 40.850 39.000 -0.243 0.000 1.170 67 F HN -0.298 nan 8.300 nan 0.000 0.478 68 T N 3.816 118.329 114.554 -0.069 0.000 2.991 68 T HA 0.632 4.982 4.350 0.000 0.000 0.303 68 T C -0.533 174.264 174.700 0.161 0.000 1.015 68 T CA -0.438 61.682 62.100 0.032 0.000 1.007 68 T CB 1.376 70.239 68.868 -0.008 0.000 1.034 68 T HN 0.254 nan 8.240 nan 0.000 0.446 69 I N 2.738 123.525 120.570 0.362 0.000 2.525 69 I HA 0.733 4.904 4.170 0.000 0.000 0.301 69 I C 0.261 176.528 176.117 0.251 0.000 0.992 69 I CA -0.532 60.947 61.300 0.297 0.000 1.162 69 I CB 1.930 40.129 38.000 0.332 0.000 1.332 69 I HN 0.787 nan 8.210 nan 0.000 0.458 70 S N 4.730 120.605 115.700 0.291 0.000 2.588 70 S HA 0.757 5.227 4.470 0.000 0.000 0.269 70 S C -1.071 173.735 174.600 0.342 0.000 1.157 70 S CA -1.161 57.195 58.200 0.259 0.000 0.824 70 S CB 2.331 65.658 63.200 0.210 0.000 1.126 70 S HN 0.781 nan 8.310 nan 0.000 0.464 71 R N 0.100 120.772 120.500 0.288 0.000 2.771 71 R HA 0.709 5.050 4.340 0.000 0.000 0.274 71 R C -1.964 174.523 176.300 0.312 0.000 0.987 71 R CA -0.759 55.536 56.100 0.324 0.000 0.908 71 R CB 1.618 32.082 30.300 0.273 0.000 1.213 71 R HN 0.592 nan 8.270 nan 0.000 0.468 72 D N 1.262 121.848 120.400 0.310 0.000 2.412 72 D HA 0.120 4.760 4.640 0.000 0.000 0.276 72 D C -0.307 176.107 176.300 0.189 0.000 1.196 72 D CA -0.289 53.849 54.000 0.230 0.000 0.905 72 D CB 1.008 41.957 40.800 0.248 0.000 1.081 72 D HN 0.497 nan 8.370 nan 0.000 0.502 73 D N 0.415 120.986 120.400 0.286 0.000 2.228 73 D HA -0.187 4.453 4.640 0.000 0.000 0.203 73 D C 1.790 178.168 176.300 0.129 0.000 0.988 73 D CA 0.680 54.889 54.000 0.347 0.000 0.864 73 D CB 0.156 41.124 40.800 0.280 0.000 0.928 73 D HN 0.337 nan 8.370 nan 0.000 0.469 74 S N 0.729 116.478 115.700 0.081 0.000 2.402 74 S HA -0.204 4.267 4.470 0.000 0.000 0.233 74 S C 1.292 175.877 174.600 -0.025 0.000 1.030 74 S CA 1.469 59.689 58.200 0.032 0.000 1.003 74 S CB -0.049 63.176 63.200 0.041 0.000 0.813 74 S HN 0.477 nan 8.310 nan 0.000 0.477 75 K N -0.479 119.874 120.400 -0.078 0.000 2.826 75 K HA 0.328 4.648 4.320 0.000 0.000 0.206 75 K C -0.322 176.081 176.600 -0.330 0.000 1.116 75 K CA -0.354 55.845 56.287 -0.147 0.000 1.045 75 K CB -0.267 32.182 32.500 -0.084 0.000 0.758 75 K HN 0.050 nan 8.250 nan 0.000 0.465 76 N N 0.925 119.295 118.700 -0.550 0.000 2.714 76 N HA -0.136 4.604 4.740 0.000 0.000 0.252 76 N C -1.370 173.430 175.510 -1.184 0.000 1.014 76 N CA 1.542 53.853 53.050 -1.231 0.000 0.735 76 N CB -1.306 36.736 38.487 -0.742 0.000 0.924 76 N HN 0.534 nan 8.380 nan 0.000 0.540 77 T N 0.300 114.316 114.554 -0.897 0.000 2.861 77 T HA 0.595 4.945 4.350 0.000 0.000 0.287 77 T C -0.261 174.254 174.700 -0.309 0.000 1.003 77 T CA -0.632 61.136 62.100 -0.552 0.000 0.977 77 T CB 2.224 70.810 68.868 -0.471 0.000 0.996 77 T HN 0.183 nan 8.240 nan 0.000 0.448 78 L N 3.543 124.635 121.223 -0.219 0.000 2.329 78 L HA 0.725 5.065 4.340 0.000 0.000 0.279 78 L C -1.802 175.059 176.870 -0.015 0.000 1.014 78 L CA -0.557 54.315 54.840 0.053 0.000 0.814 78 L CB 0.833 42.963 42.059 0.119 0.000 1.257 78 L HN 0.593 nan 8.230 nan 0.000 0.424 79 Y N 4.678 125.226 120.300 0.413 0.000 2.485 79 Y HA 0.701 5.251 4.550 0.000 0.000 0.345 79 Y C -0.841 175.165 175.900 0.176 0.000 0.998 79 Y CA -0.836 57.436 58.100 0.287 0.000 1.059 79 Y CB 2.046 40.580 38.460 0.123 0.000 1.234 79 Y HN 0.500 nan 8.280 nan 0.000 0.461 80 L N 3.393 124.599 121.223 -0.028 0.000 2.471 80 L HA 0.491 4.832 4.340 0.000 0.000 0.263 80 L C -1.069 175.551 176.870 -0.416 0.000 0.985 80 L CA -0.655 53.877 54.840 -0.514 0.000 0.868 80 L CB 1.249 42.399 42.059 -1.514 0.000 1.203 80 L HN 0.678 nan 8.230 nan 0.000 0.429 81 Q N 4.218 123.840 119.800 -0.296 0.000 2.230 81 Q HA 0.869 5.209 4.340 0.000 0.000 0.248 81 Q C -1.805 173.913 176.000 -0.471 0.000 0.915 81 Q CA -0.066 55.554 55.803 -0.305 0.000 0.900 81 Q CB 1.426 30.053 28.738 -0.184 0.000 1.229 81 Q HN 0.737 nan 8.270 nan 0.000 0.439 82 L N 2.420 123.660 121.223 0.028 0.000 2.643 82 L HA 0.450 4.790 4.340 0.000 0.000 0.257 82 L C -1.198 175.705 176.870 0.054 0.000 0.922 82 L CA -0.695 54.181 54.840 0.060 0.000 0.909 82 L CB 2.347 44.409 42.059 0.005 0.000 1.424 82 L HN 0.593 nan 8.230 nan 0.000 0.422 83 K N -0.451 119.996 120.400 0.078 0.000 2.267 83 K HA 0.453 4.773 4.320 0.000 0.000 0.246 83 K C 0.853 177.487 176.600 0.056 0.000 0.954 83 K CA -0.398 55.919 56.287 0.051 0.000 0.824 83 K CB 1.948 34.473 32.500 0.043 0.000 1.167 83 K HN 0.690 nan 8.250 nan 0.000 0.431 84 T N -1.837 112.738 114.554 0.034 0.000 2.822 84 T HA -0.226 4.124 4.350 0.000 0.000 0.270 84 T C 1.259 175.989 174.700 0.050 0.000 1.064 84 T CA 1.630 63.750 62.100 0.034 0.000 1.131 84 T CB -0.323 68.551 68.868 0.010 0.000 0.858 84 T HN 0.791 nan 8.240 nan 0.000 0.483 85 E N 1.185 121.413 120.200 0.047 0.000 2.478 85 E HA -0.106 4.244 4.350 0.000 0.000 0.198 85 E C 0.817 177.467 176.600 0.083 0.000 1.046 85 E CA 0.784 57.214 56.400 0.050 0.000 0.870 85 E CB -0.236 29.482 29.700 0.030 0.000 0.818 85 E HN 0.478 nan 8.360 nan 0.000 0.527 86 D N 1.407 121.884 120.400 0.128 0.000 2.349 86 D HA 0.003 4.643 4.640 0.000 0.000 0.215 86 D C -0.027 176.438 176.300 0.275 0.000 1.016 86 D CA 0.347 54.486 54.000 0.232 0.000 0.870 86 D CB 0.241 41.231 40.800 0.318 0.000 0.917 86 D HN 0.025 nan 8.370 nan 0.000 0.524 87 T N 1.589 116.251 114.554 0.181 0.000 2.831 87 T HA 0.382 4.732 4.350 0.000 0.000 0.291 87 T C 0.210 175.020 174.700 0.183 0.000 0.981 87 T CA 0.194 62.403 62.100 0.183 0.000 1.174 87 T CB 0.576 69.514 68.868 0.117 0.000 0.929 87 T HN 0.179 nan 8.240 nan 0.000 0.532 88 A N 3.307 126.277 122.820 0.251 0.000 2.452 88 A HA 0.549 4.869 4.320 0.000 0.000 0.294 88 A C -1.135 176.575 177.584 0.211 0.000 1.010 88 A CA -0.803 51.319 52.037 0.142 0.000 0.613 88 A CB 0.672 19.646 19.000 -0.043 0.000 1.363 88 A HN 0.539 nan 8.150 nan 0.000 0.463 89 V N 1.315 121.294 119.914 0.109 0.000 2.432 89 V HA 0.417 4.537 4.120 0.000 0.000 0.271 89 V C -1.032 175.133 176.094 0.119 0.000 1.046 89 V CA 0.182 62.588 62.300 0.176 0.000 0.945 89 V CB 0.327 32.230 31.823 0.135 0.000 0.992 89 V HN 0.625 nan 8.190 nan 0.000 0.471 90 Y N 3.165 123.578 120.300 0.188 0.000 2.341 90 Y HA 0.610 5.160 4.550 0.000 0.000 0.337 90 Y C 0.585 176.685 175.900 0.333 0.000 1.014 90 Y CA -0.412 57.849 58.100 0.269 0.000 1.111 90 Y CB 2.048 40.651 38.460 0.237 0.000 1.194 90 Y HN 0.708 nan 8.280 nan 0.000 0.462 91 S N 1.255 117.221 115.700 0.444 0.000 2.569 91 S HA 0.786 5.256 4.470 0.000 0.000 0.280 91 S C -0.811 173.843 174.600 0.090 0.000 1.111 91 S CA -1.038 57.335 58.200 0.287 0.000 0.887 91 S CB 0.673 64.016 63.200 0.238 0.000 1.095 91 S HN 0.768 nan 8.310 nan 0.000 0.476 92 c N 1.193 119.666 118.600 -0.212 0.000 2.365 92 c HA 1.003 5.573 4.570 0.000 0.000 0.349 92 c C 0.526 174.433 174.090 -0.305 0.000 1.191 92 c CA -0.249 55.748 56.329 -0.553 0.000 2.114 92 c CB 0.161 42.167 42.510 -0.840 0.000 2.367 92 c HN 1.161 nan 8.230 nan 0.000 0.530 93 T N -1.014 113.327 114.554 -0.354 0.000 2.883 93 T HA 0.796 5.146 4.350 0.000 0.000 0.301 93 T C -0.493 174.038 174.700 -0.282 0.000 1.158 93 T CA -0.199 61.663 62.100 -0.396 0.000 1.007 93 T CB 1.453 69.886 68.868 -0.725 0.000 1.186 93 T HN 1.130 nan 8.240 nan 0.000 0.499 94 T N -0.503 113.891 114.554 -0.267 0.000 2.918 94 T HA 0.608 4.958 4.350 0.000 0.000 0.286 94 T C -1.037 173.562 174.700 -0.169 0.000 1.026 94 T CA -0.819 61.175 62.100 -0.176 0.000 1.031 94 T CB 1.225 69.953 68.868 -0.233 0.000 1.046 94 T HN 0.538 nan 8.240 nan 0.000 0.479 95 D N 1.370 121.729 120.400 -0.068 0.000 2.313 95 D HA 0.536 5.176 4.640 0.000 0.000 0.239 95 D C 0.636 176.881 176.300 -0.092 0.000 1.142 95 D CA 0.169 54.132 54.000 -0.062 0.000 0.847 95 D CB 1.094 41.894 40.800 0.000 0.000 1.082 95 D HN 0.820 nan 8.370 nan 0.000 0.480 96 G N 0.933 109.668 108.800 -0.108 0.000 2.671 96 G HA2 0.726 4.686 3.960 0.000 0.000 0.275 96 G HA3 0.726 4.686 3.960 0.000 0.000 0.275 96 G C -0.946 173.946 174.900 -0.013 0.000 1.368 96 G CA -0.681 44.330 45.100 -0.148 0.000 1.044 96 G HN 0.398 nan 8.290 nan 0.000 0.543 97 F N -2.242 117.638 119.950 -0.116 0.000 2.703 97 F HA 0.636 5.163 4.527 0.000 0.000 0.308 97 F C -1.571 174.184 175.800 -0.075 0.000 1.126 97 F CA -1.767 56.171 58.000 -0.104 0.000 0.959 97 F CB 1.187 40.109 39.000 -0.131 0.000 1.297 97 F HN 0.297 nan 8.300 nan 0.000 0.441 98 I N 4.719 125.405 120.570 0.194 0.000 2.339 98 I HA 0.293 4.463 4.170 0.000 0.000 0.290 98 I C 0.002 176.252 176.117 0.222 0.000 0.994 98 I CA -0.415 60.957 61.300 0.121 0.000 1.191 98 I CB 1.841 39.868 38.000 0.045 0.000 1.343 98 I HN 0.890 nan 8.210 nan 0.000 0.458 99 M N 7.468 127.212 119.600 0.240 0.000 2.859 99 M HA 0.255 4.735 4.480 0.000 0.000 0.297 99 M C -0.091 176.251 176.300 0.070 0.000 1.268 99 M CA -0.401 54.994 55.300 0.160 0.000 1.003 99 M CB -0.138 32.587 32.600 0.207 0.000 1.308 99 M HN 0.464 nan 8.290 nan 0.000 0.502 100 M N 1.496 121.071 119.600 -0.043 0.000 2.504 100 M HA -0.146 4.334 4.480 0.000 0.000 0.378 100 M C 0.811 177.068 176.300 -0.072 0.000 1.706 100 M CA 0.608 55.779 55.300 -0.215 0.000 1.036 100 M CB -0.114 32.194 32.600 -0.487 0.000 2.129 100 M HN 0.235 nan 8.290 nan 0.000 0.474 101 D N 3.338 123.661 120.400 -0.130 0.000 2.255 101 D HA 0.048 4.688 4.640 0.000 0.000 0.224 101 D C -0.073 176.277 176.300 0.083 0.000 0.997 101 D CA 0.841 54.831 54.000 -0.018 0.000 0.906 101 D CB 0.529 41.248 40.800 -0.136 0.000 1.047 101 D HN 0.346 nan 8.370 nan 0.000 0.458 102 V N 0.902 120.771 119.914 -0.075 0.000 2.509 102 V HA 0.359 4.479 4.120 0.000 0.000 0.284 102 V C -0.829 175.289 176.094 0.041 0.000 1.047 102 V CA -0.519 61.805 62.300 0.040 0.000 0.952 102 V CB 1.137 32.908 31.823 -0.087 0.000 0.988 102 V HN 0.190 nan 8.190 nan 0.000 0.469 103 W N 1.858 123.143 121.300 -0.025 0.000 2.785 103 W HA 0.725 5.385 4.660 0.000 0.000 0.333 103 W C 0.465 176.988 176.519 0.006 0.000 1.062 103 W CA -0.690 56.651 57.345 -0.007 0.000 1.233 103 W CB 1.624 31.086 29.460 0.004 0.000 1.413 103 W HN 0.785 nan 8.180 nan 0.000 0.489 104 G N 1.266 110.199 108.800 0.222 0.000 2.504 104 G HA2 0.271 4.231 3.960 0.000 0.000 0.288 104 G HA3 0.271 4.231 3.960 0.000 0.000 0.288 104 G C 0.306 175.312 174.900 0.177 0.000 1.182 104 G CA -0.643 44.549 45.100 0.154 0.000 0.894 104 G HN 0.560 nan 8.290 nan 0.000 0.521 105 K N -0.070 120.409 120.400 0.132 0.000 2.439 105 K HA 0.225 4.545 4.320 0.000 0.000 0.197 105 K C 1.313 177.995 176.600 0.136 0.000 1.041 105 K CA 0.782 57.140 56.287 0.117 0.000 0.970 105 K CB -0.072 32.480 32.500 0.086 0.000 0.773 105 K HN 0.990 nan 8.250 nan 0.000 0.479 106 G N 0.365 109.261 108.800 0.160 0.000 2.746 106 G HA2 -0.201 3.759 3.960 0.000 0.000 0.685 106 G HA3 -0.201 3.759 3.960 0.000 0.000 0.685 106 G C -0.782 174.229 174.900 0.185 0.000 1.350 106 G CA -0.436 44.783 45.100 0.197 0.000 0.837 106 G HN 0.060 nan 8.290 nan 0.000 0.564 107 T N -0.086 114.605 114.554 0.229 0.000 2.921 107 T HA 0.663 5.013 4.350 0.000 0.000 0.297 107 T C 0.235 175.063 174.700 0.214 0.000 1.013 107 T CA 0.505 62.719 62.100 0.190 0.000 0.990 107 T CB 1.208 70.182 68.868 0.178 0.000 1.023 107 T HN 1.037 nan 8.240 nan 0.000 0.447 108 T N 3.888 118.541 114.554 0.166 0.000 2.814 108 T HA 0.443 4.794 4.350 0.000 0.000 0.297 108 T C -0.216 174.581 174.700 0.162 0.000 0.956 108 T CA -0.294 61.913 62.100 0.177 0.000 1.123 108 T CB 0.658 69.610 68.868 0.140 0.000 0.902 108 T HN 0.442 nan 8.240 nan 0.000 0.528 109 V N 4.738 124.778 119.914 0.211 0.000 2.350 109 V HA 0.332 4.453 4.120 0.000 0.000 0.285 109 V C 0.203 176.392 176.094 0.160 0.000 1.014 109 V CA -0.689 61.691 62.300 0.133 0.000 0.831 109 V CB 1.630 33.474 31.823 0.035 0.000 1.000 109 V HN 0.963 nan 8.190 nan 0.000 0.433 110 T N 4.770 119.402 114.554 0.131 0.000 2.758 110 T HA 0.452 4.802 4.350 0.000 0.000 0.285 110 T C -0.175 174.584 174.700 0.098 0.000 0.981 110 T CA -0.330 61.856 62.100 0.144 0.000 0.965 110 T CB 1.430 70.420 68.868 0.204 0.000 0.927 110 T HN 0.281 nan 8.240 nan 0.000 0.448 111 V N 3.628 123.591 119.914 0.081 0.000 2.277 111 V HA 0.639 4.759 4.120 0.000 0.000 0.269 111 V C 0.121 176.228 176.094 0.021 0.000 1.036 111 V CA -0.347 61.979 62.300 0.044 0.000 0.821 111 V CB 0.684 32.536 31.823 0.048 0.000 1.052 111 V HN 0.907 nan 8.190 nan 0.000 0.462 112 S N 2.538 118.235 115.700 -0.005 0.000 2.550 112 S HA 0.408 4.879 4.470 0.000 0.000 0.270 112 S C 0.825 175.372 174.600 -0.089 0.000 1.145 112 S CA 0.124 58.291 58.200 -0.056 0.000 0.852 112 S CB 2.248 65.395 63.200 -0.088 0.000 1.119 112 S HN 0.786 nan 8.310 nan 0.000 0.465 113 S N 2.073 117.713 115.700 -0.101 0.000 2.593 113 S HA 0.398 4.869 4.470 0.000 0.000 0.217 113 S C 0.858 175.365 174.600 -0.156 0.000 0.966 113 S CA 0.180 58.321 58.200 -0.098 0.000 0.914 113 S CB -0.288 62.870 63.200 -0.071 0.000 0.776 113 S HN 1.063 nan 8.310 nan 0.000 0.523 114 A N 2.074 124.739 122.820 -0.258 0.000 2.445 114 A HA 0.616 4.936 4.320 0.000 0.000 0.242 114 A C 0.601 177.876 177.584 -0.516 0.000 1.075 114 A CA -0.031 51.752 52.037 -0.423 0.000 0.777 114 A CB 0.222 18.835 19.000 -0.644 0.000 1.013 114 A HN 0.798 nan 8.150 nan 0.000 0.493 115 S N 0.047 115.514 115.700 -0.387 0.000 2.685 115 S HA 0.642 5.112 4.470 0.000 0.000 0.282 115 S C -0.198 174.459 174.600 0.094 0.000 1.159 115 S CA -0.518 57.595 58.200 -0.145 0.000 0.833 115 S CB 0.518 63.700 63.200 -0.030 0.000 1.151 115 S HN 0.796 nan 8.310 nan 0.000 0.485 116 T N 1.938 116.664 114.554 0.286 0.000 2.819 116 T HA 0.186 4.536 4.350 0.000 0.000 0.282 116 T C -0.168 174.693 174.700 0.267 0.000 1.013 116 T CA 0.760 63.075 62.100 0.359 0.000 1.159 116 T CB -0.566 68.444 68.868 0.237 0.000 1.007 116 T HN 0.663 nan 8.240 nan 0.000 0.514 117 K N 1.739 122.339 120.400 0.334 0.000 2.561 117 K HA 0.488 4.808 4.320 0.000 0.000 0.254 117 K C 0.081 176.801 176.600 0.200 0.000 0.942 117 K CA -0.703 55.719 56.287 0.225 0.000 0.818 117 K CB 1.448 34.050 32.500 0.170 0.000 1.306 117 K HN 0.710 nan 8.250 nan 0.000 0.435 118 G N 3.203 112.088 108.800 0.140 0.000 2.606 118 G HA2 0.378 4.338 3.960 0.000 0.000 0.252 118 G HA3 0.378 4.338 3.960 0.000 0.000 0.252 118 G C -2.445 172.450 174.900 -0.009 0.000 1.206 118 G CA -0.898 44.234 45.100 0.054 0.000 0.861 118 G HN 0.439 nan 8.290 nan 0.000 0.561 119 P HA 0.311 nan 4.420 nan 0.000 0.281 119 P C -0.664 176.607 177.300 -0.048 0.000 1.264 119 P CA -0.498 62.596 63.100 -0.010 0.000 0.824 119 P CB 1.750 33.392 31.700 -0.097 0.000 1.092 120 S N 0.128 115.808 115.700 -0.034 0.000 2.480 120 S HA 0.387 4.857 4.470 0.000 0.000 0.286 120 S C -0.081 174.329 174.600 -0.318 0.000 1.180 120 S CA -0.555 57.522 58.200 -0.205 0.000 1.075 120 S CB 0.600 63.739 63.200 -0.101 0.000 0.996 120 S HN 0.188 nan 8.310 nan 0.000 0.487 121 V N 4.620 124.246 119.914 -0.480 0.000 2.384 121 V HA 0.528 4.648 4.120 0.000 0.000 0.287 121 V C -1.021 174.750 176.094 -0.538 0.000 1.020 121 V CA -0.556 61.534 62.300 -0.350 0.000 0.850 121 V CB 0.500 32.197 31.823 -0.211 0.000 0.987 121 V HN 0.735 nan 8.190 nan 0.000 0.436 122 F N 6.039 126.009 119.950 0.033 0.000 2.508 122 F HA 0.641 5.168 4.527 0.000 0.000 0.325 122 F C -2.103 173.729 175.800 0.054 0.000 1.090 122 F CA -2.678 55.346 58.000 0.039 0.000 0.945 122 F CB 2.229 41.252 39.000 0.038 0.000 1.156 122 F HN 0.289 nan 8.300 nan 0.000 0.463 123 P HA 0.250 nan 4.420 nan 0.000 0.279 123 P C -1.018 176.385 177.300 0.173 0.000 1.239 123 P CA -0.165 63.046 63.100 0.186 0.000 0.789 123 P CB 1.491 33.284 31.700 0.154 0.000 0.933 124 L N 2.392 123.710 121.223 0.158 0.000 2.337 124 L HA 0.520 4.860 4.340 0.000 0.000 0.269 124 L C 0.487 177.404 176.870 0.079 0.000 1.018 124 L CA -0.674 54.231 54.840 0.108 0.000 0.876 124 L CB 1.103 43.224 42.059 0.103 0.000 1.236 124 L HN 0.392 nan 8.230 nan 0.000 0.436 125 A N 5.079 127.936 122.820 0.061 0.000 2.312 125 A HA 0.810 5.130 4.320 0.000 0.000 0.328 125 A C -2.230 175.364 177.584 0.017 0.000 1.158 125 A CA -1.372 50.689 52.037 0.040 0.000 0.821 125 A CB 0.370 19.399 19.000 0.048 0.000 1.170 125 A HN 0.446 nan 8.150 nan 0.000 0.490 126 P HA 0.012 nan 4.420 nan 0.000 0.264 126 P C 0.994 178.293 177.300 -0.003 0.000 1.193 126 P CA -0.177 62.917 63.100 -0.009 0.000 0.763 126 P CB 0.581 32.270 31.700 -0.018 0.000 0.810 127 C N 3.161 122.457 119.300 -0.007 0.000 2.440 127 C HA -0.090 4.370 4.460 0.000 0.000 0.282 127 C C 1.788 176.776 174.990 -0.004 0.000 1.223 127 C CA 1.517 60.532 59.018 -0.005 0.000 1.744 127 C CB -0.921 26.813 27.740 -0.010 0.000 2.061 127 C HN 0.764 nan 8.230 nan 0.000 0.456 128 S N 0.255 115.951 115.700 -0.007 0.000 2.564 128 S HA 0.202 4.672 4.470 0.000 0.000 0.278 128 S C 0.118 174.716 174.600 -0.004 0.000 1.333 128 S CA -0.403 57.794 58.200 -0.005 0.000 1.048 128 S CB 0.124 63.319 63.200 -0.007 0.000 0.900 128 S HN 0.575 nan 8.310 nan 0.000 0.505 129 R N 3.487 123.987 120.500 -0.001 0.000 2.543 129 R HA 0.047 4.387 4.340 0.000 0.000 0.348 129 R C 0.170 176.469 176.300 -0.002 0.000 0.981 129 R CA 0.045 56.146 56.100 0.002 0.000 1.019 129 R CB -0.458 29.844 30.300 0.004 0.000 0.944 129 R HN 0.618 nan 8.270 nan 0.000 0.425 134 S N 1.935 117.631 115.700 -0.005 0.000 2.362 134 S HA 0.401 4.871 4.470 0.000 0.000 0.221 134 S C 1.507 176.102 174.600 -0.008 0.000 1.032 134 S CA 0.583 58.780 58.200 -0.006 0.000 0.973 134 S CB -1.070 62.126 63.200 -0.006 0.000 0.849 134 S HN 0.970 nan 8.310 nan 0.000 0.465 135 G N 0.036 108.829 108.800 -0.012 0.000 2.569 135 G HA2 0.464 4.424 3.960 0.000 0.000 0.249 135 G HA3 0.464 4.424 3.960 0.000 0.000 0.249 135 G C 0.953 175.844 174.900 -0.015 0.000 1.216 135 G CA -0.302 44.789 45.100 -0.015 0.000 0.845 135 G HN 0.393 nan 8.290 nan 0.000 0.568 136 G N -0.356 108.434 108.800 -0.015 0.000 2.418 136 G HA2 0.126 4.086 3.960 0.000 0.000 0.217 136 G HA3 0.126 4.086 3.960 0.000 0.000 0.217 136 G C 0.960 175.848 174.900 -0.020 0.000 1.158 136 G CA 1.501 46.592 45.100 -0.015 0.000 0.771 136 G HN 1.033 nan 8.290 nan 0.000 0.545 137 T N -2.146 112.391 114.554 -0.029 0.000 2.885 137 T HA 0.758 5.108 4.350 0.000 0.000 0.285 137 T C -0.486 174.183 174.700 -0.053 0.000 1.019 137 T CA -0.277 61.797 62.100 -0.042 0.000 1.010 137 T CB 2.393 71.233 68.868 -0.047 0.000 1.022 137 T HN 0.451 nan 8.240 nan 0.000 0.466 138 A N 1.438 124.215 122.820 -0.073 0.000 2.337 138 A HA 0.922 5.242 4.320 0.000 0.000 0.331 138 A C -0.065 177.446 177.584 -0.122 0.000 1.137 138 A CA -0.972 51.015 52.037 -0.083 0.000 0.807 138 A CB 0.994 19.948 19.000 -0.077 0.000 1.250 138 A HN 1.489 nan 8.150 nan 0.000 0.468 139 A N 1.468 124.223 122.820 -0.108 0.000 2.318 139 A HA 0.717 5.037 4.320 0.000 0.000 0.317 139 A C -0.781 176.726 177.584 -0.128 0.000 1.159 139 A CA -0.322 51.639 52.037 -0.127 0.000 0.799 139 A CB 0.398 19.348 19.000 -0.082 0.000 1.194 139 A HN 0.782 nan 8.150 nan 0.000 0.479 140 L N 1.870 122.975 121.223 -0.196 0.000 2.341 140 L HA 0.895 5.235 4.340 0.000 0.000 0.267 140 L C 0.610 177.419 176.870 -0.103 0.000 1.009 140 L CA -0.458 54.292 54.840 -0.150 0.000 0.819 140 L CB 2.633 44.537 42.059 -0.258 0.000 1.323 140 L HN 0.906 nan 8.230 nan 0.000 0.425 141 G N -0.066 108.786 108.800 0.087 0.000 2.606 141 G HA2 0.572 4.532 3.960 0.000 0.000 0.300 141 G HA3 0.572 4.532 3.960 0.000 0.000 0.300 141 G C -2.200 172.931 174.900 0.383 0.000 1.360 141 G CA -0.349 44.903 45.100 0.254 0.000 0.783 141 G HN 0.577 nan 8.290 nan 0.000 0.484 142 c N -0.324 118.510 118.600 0.390 0.000 2.482 142 c HA 0.661 5.231 4.570 0.000 0.000 0.317 142 c C -0.559 173.650 174.090 0.198 0.000 1.197 142 c CA -0.572 55.906 56.329 0.248 0.000 1.432 142 c CB 0.749 43.334 42.510 0.126 0.000 2.062 142 c HN 0.755 nan 8.230 nan 0.000 0.471 143 L N 5.012 126.346 121.223 0.185 0.000 2.262 143 L HA 0.619 4.959 4.340 0.000 0.000 0.288 143 L C -0.463 176.515 176.870 0.179 0.000 1.035 143 L CA 0.238 55.196 54.840 0.197 0.000 0.820 143 L CB 1.024 43.227 42.059 0.240 0.000 1.204 143 L HN 0.519 nan 8.230 nan 0.000 0.424 144 V N 6.053 126.064 119.914 0.162 0.000 2.247 144 V HA 0.355 4.475 4.120 0.000 0.000 0.262 144 V C 0.454 176.711 176.094 0.271 0.000 1.096 144 V CA -0.647 61.730 62.300 0.129 0.000 0.895 144 V CB -0.115 31.729 31.823 0.035 0.000 1.141 144 V HN 0.694 nan 8.190 nan 0.000 0.478 145 K N 1.916 122.469 120.400 0.254 0.000 2.090 145 K HA 0.309 4.629 4.320 0.000 0.000 0.249 145 K C 0.027 176.783 176.600 0.259 0.000 0.995 145 K CA -0.775 55.673 56.287 0.267 0.000 0.914 145 K CB 0.534 33.207 32.500 0.288 0.000 1.057 145 K HN 0.614 nan 8.250 nan 0.000 0.462 146 D N 1.748 122.247 120.400 0.165 0.000 2.982 146 D HA -0.225 4.415 4.640 0.000 0.000 0.207 146 D C -0.710 175.679 176.300 0.149 0.000 1.258 146 D CA 1.270 55.331 54.000 0.102 0.000 0.758 146 D CB -1.294 39.564 40.800 0.096 0.000 0.886 146 D HN 0.414 nan 8.370 nan 0.000 0.389 147 Y N -1.180 119.177 120.300 0.095 0.000 2.630 147 Y HA 0.810 5.360 4.550 0.000 0.000 0.337 147 Y C -0.807 175.245 175.900 0.254 0.000 1.051 147 Y CA -1.901 56.205 58.100 0.010 0.000 1.121 147 Y CB 1.579 39.862 38.460 -0.294 0.000 1.299 147 Y HN -0.002 nan 8.280 nan 0.000 0.498 148 F N 2.258 122.333 119.950 0.209 0.000 2.680 148 F HA 0.561 5.088 4.527 0.000 0.000 0.315 148 F C -3.147 172.860 175.800 0.344 0.000 1.099 148 F CA -1.740 56.417 58.000 0.262 0.000 1.033 148 F CB 1.939 41.053 39.000 0.191 0.000 1.285 148 F HN 0.473 nan 8.300 nan 0.000 0.457 149 P HA 0.287 nan 4.420 nan 0.000 0.332 149 P C -0.933 176.198 177.300 -0.281 0.000 1.298 149 P CA -0.179 62.314 63.100 -1.012 0.000 0.755 149 P CB 1.241 32.220 31.700 -1.202 0.000 1.465 150 E N 0.072 119.972 120.200 -0.500 0.000 2.392 150 E HA 0.268 4.618 4.350 0.000 0.000 0.256 150 E C -1.757 174.767 176.600 -0.126 0.000 1.145 150 E CA -0.939 55.311 56.400 -0.249 0.000 0.929 150 E CB -0.182 29.274 29.700 -0.405 0.000 0.998 150 E HN 0.440 nan 8.360 nan 0.000 0.442 151 P HA 0.370 nan 4.420 nan 0.000 0.290 151 P C -1.040 176.274 177.300 0.023 0.000 1.307 151 P CA -0.677 62.417 63.100 -0.009 0.000 0.948 151 P CB 1.566 33.240 31.700 -0.043 0.000 1.312 152 V N 0.274 120.148 119.914 -0.067 0.000 2.495 152 V HA 0.400 4.520 4.120 0.000 0.000 0.298 152 V C 0.098 176.123 176.094 -0.115 0.000 1.031 152 V CA -0.126 62.058 62.300 -0.193 0.000 0.871 152 V CB 1.855 33.300 31.823 -0.631 0.000 0.988 152 V HN 0.602 nan 8.190 nan 0.000 0.432 153 T N 4.600 119.094 114.554 -0.099 0.000 2.824 153 T HA 0.731 5.081 4.350 0.000 0.000 0.280 153 T C -0.384 174.260 174.700 -0.092 0.000 0.995 153 T CA -0.233 61.822 62.100 -0.074 0.000 1.009 153 T CB 1.577 70.407 68.868 -0.063 0.000 0.955 153 T HN 0.402 nan 8.240 nan 0.000 0.452 163 S N -0.448 115.271 115.700 0.033 0.000 3.521 163 S HA -0.189 4.281 4.470 0.000 0.000 0.328 163 S C 1.310 175.927 174.600 0.028 0.000 1.165 163 S CA 1.881 60.088 58.200 0.012 0.000 0.941 163 S CB -1.348 61.854 63.200 0.003 0.000 0.951 163 S HN 1.149 nan 8.310 nan 0.000 0.539 164 G N -0.505 108.331 108.800 0.061 0.000 2.194 164 G HA2 -0.098 3.862 3.960 0.000 0.000 0.236 164 G HA3 -0.098 3.862 3.960 0.000 0.000 0.236 164 G C 0.847 175.789 174.900 0.070 0.000 0.987 164 G CA 0.853 45.991 45.100 0.064 0.000 0.635 164 G HN 1.653 nan 8.290 nan 0.000 0.520 165 A N -0.490 122.374 122.820 0.072 0.000 2.014 165 A HA 0.516 4.836 4.320 0.000 0.000 0.218 165 A C 1.249 178.882 177.584 0.082 0.000 1.163 165 A CA 1.286 53.360 52.037 0.062 0.000 0.652 165 A CB 0.051 19.079 19.000 0.047 0.000 0.808 165 A HN 0.924 nan 8.150 nan 0.000 0.449 166 L N -0.354 120.948 121.223 0.131 0.000 2.280 166 L HA 0.358 4.698 4.340 0.000 0.000 0.287 166 L C 0.802 177.756 176.870 0.140 0.000 1.023 166 L CA -0.002 54.926 54.840 0.147 0.000 0.819 166 L CB 1.750 43.947 42.059 0.229 0.000 1.212 166 L HN 0.238 nan 8.230 nan 0.000 0.420 167 T N 0.397 115.002 114.554 0.085 0.000 2.992 167 T HA 0.152 4.502 4.350 0.000 0.000 0.255 167 T C 0.570 175.289 174.700 0.032 0.000 0.938 167 T CA 0.043 62.182 62.100 0.066 0.000 0.895 167 T CB 0.345 69.243 68.868 0.050 0.000 1.221 167 T HN 0.498 nan 8.240 nan 0.000 0.512 168 S N 1.555 117.271 115.700 0.026 0.000 2.523 168 S HA 0.583 5.053 4.470 0.000 0.000 0.275 168 S C 0.659 175.256 174.600 -0.006 0.000 1.281 168 S CA 0.203 58.410 58.200 0.012 0.000 1.050 168 S CB 0.669 63.879 63.200 0.016 0.000 0.937 168 S HN 0.938 nan 8.310 nan 0.000 0.492 172 H N 1.357 120.416 119.070 -0.018 0.000 3.078 172 H HA 0.622 5.178 4.556 0.000 0.000 0.319 172 H C -0.400 174.954 175.328 0.044 0.000 0.995 172 H CA -0.088 55.922 56.048 -0.063 0.000 1.417 172 H CB 1.836 31.532 29.762 -0.109 0.000 1.598 172 H HN 0.619 nan 8.280 nan 0.000 0.515 173 T N 5.181 119.746 114.554 0.018 0.000 2.743 173 T HA 0.258 4.608 4.350 0.000 0.000 0.292 173 T C -0.210 174.523 174.700 0.055 0.000 0.972 173 T CA -0.479 61.715 62.100 0.157 0.000 0.967 173 T CB -0.107 68.837 68.868 0.126 0.000 0.926 173 T HN 0.203 nan 8.240 nan 0.000 0.459 174 F N 3.855 123.887 119.950 0.137 0.000 2.389 174 F HA 0.389 4.916 4.527 0.000 0.000 0.337 174 F C -1.617 174.251 175.800 0.114 0.000 1.112 174 F CA -2.334 55.741 58.000 0.126 0.000 1.192 174 F CB -0.058 39.019 39.000 0.128 0.000 1.185 174 F HN 0.346 nan 8.300 nan 0.000 0.552 175 P HA 0.159 nan 4.420 nan 0.000 0.268 175 P C -0.924 176.517 177.300 0.234 0.000 1.208 175 P CA -0.224 62.991 63.100 0.192 0.000 0.777 175 P CB 0.478 32.268 31.700 0.149 0.000 0.875 176 A N 2.207 125.166 122.820 0.233 0.000 2.386 176 A HA 0.367 4.687 4.320 0.000 0.000 0.248 176 A C -0.184 177.539 177.584 0.232 0.000 1.082 176 A CA -0.273 51.927 52.037 0.273 0.000 0.789 176 A CB 0.234 19.445 19.000 0.352 0.000 1.025 176 A HN 0.439 nan 8.150 nan 0.000 0.490 177 V N 2.937 122.960 119.914 0.181 0.000 2.483 177 V HA 0.568 4.688 4.120 0.000 0.000 0.295 177 V C -0.709 175.393 176.094 0.014 0.000 1.035 177 V CA -0.782 61.577 62.300 0.098 0.000 0.896 177 V CB 1.382 33.243 31.823 0.063 0.000 0.986 177 V HN 0.888 nan 8.190 nan 0.000 0.447 178 L N 6.450 127.630 121.223 -0.072 0.000 2.275 178 L HA 0.525 4.865 4.340 0.000 0.000 0.288 178 L C 0.091 176.837 176.870 -0.207 0.000 1.046 178 L CA 0.472 55.126 54.840 -0.310 0.000 0.805 178 L CB 1.375 43.256 42.059 -0.297 0.000 1.193 178 L HN 0.804 nan 8.230 nan 0.000 0.426 179 Q N 2.015 121.669 119.800 -0.244 0.000 2.193 179 Q HA 0.479 4.819 4.340 0.000 0.000 0.246 179 Q C 0.169 176.094 176.000 -0.125 0.000 0.959 179 Q CA -0.813 54.906 55.803 -0.141 0.000 0.904 179 Q CB 1.330 29.999 28.738 -0.114 0.000 1.238 179 Q HN 0.787 nan 8.270 nan 0.000 0.469 183 G N 1.627 110.345 108.800 -0.138 0.000 2.179 183 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 183 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 183 G C -0.143 174.689 174.900 -0.113 0.000 0.990 183 G CA 0.050 45.064 45.100 -0.144 0.000 0.646 183 G HN 0.669 nan 8.290 nan 0.000 0.517 184 L N 0.271 121.418 121.223 -0.127 0.000 2.379 184 L HA 0.700 5.040 4.340 0.000 0.000 0.269 184 L C 0.517 177.239 176.870 -0.247 0.000 1.084 184 L CA -1.285 53.537 54.840 -0.029 0.000 0.802 184 L CB 0.665 42.716 42.059 -0.014 0.000 1.175 184 L HN 0.080 nan 8.230 nan 0.000 0.448 185 Y N -0.173 119.923 120.300 -0.341 0.000 2.488 185 Y HA 0.557 5.107 4.550 0.000 0.000 0.325 185 Y C 0.230 175.790 175.900 -0.567 0.000 1.204 185 Y CA -0.697 57.095 58.100 -0.512 0.000 1.229 185 Y CB 1.941 39.952 38.460 -0.750 0.000 1.274 185 Y HN 0.425 nan 8.280 nan 0.000 0.493 186 S N 1.561 117.247 115.700 -0.024 0.000 2.543 186 S HA 0.742 5.212 4.470 0.000 0.000 0.271 186 S C -1.735 173.033 174.600 0.280 0.000 1.148 186 S CA -0.745 57.570 58.200 0.191 0.000 0.914 186 S CB 1.565 64.839 63.200 0.124 0.000 1.096 186 S HN 0.546 nan 8.310 nan 0.000 0.471 187 L N -0.416 121.018 121.223 0.353 0.000 2.397 187 L HA 1.009 5.349 4.340 0.000 0.000 0.251 187 L C -0.608 176.399 176.870 0.228 0.000 1.064 187 L CA -0.542 54.467 54.840 0.281 0.000 0.859 187 L CB 1.303 43.550 42.059 0.313 0.000 1.468 187 L HN 0.473 nan 8.230 nan 0.000 0.411 188 S N -0.366 115.470 115.700 0.228 0.000 2.570 188 S HA 0.842 5.312 4.470 0.000 0.000 0.286 188 S C -1.093 173.707 174.600 0.333 0.000 1.099 188 S CA -0.607 57.720 58.200 0.212 0.000 0.913 188 S CB 1.710 64.962 63.200 0.087 0.000 1.085 188 S HN 0.867 nan 8.310 nan 0.000 0.480 189 S N 1.496 117.405 115.700 0.348 0.000 2.614 189 S HA 0.727 5.197 4.470 0.000 0.000 0.288 189 S C -1.037 173.831 174.600 0.447 0.000 1.137 189 S CA -0.589 57.885 58.200 0.457 0.000 0.992 189 S CB 0.556 64.046 63.200 0.484 0.000 1.026 189 S HN 0.769 nan 8.310 nan 0.000 0.486 190 V N 2.325 122.444 119.914 0.342 0.000 2.914 190 V HA 0.972 5.092 4.120 0.000 0.000 0.314 190 V C -0.509 175.520 176.094 -0.107 0.000 1.084 190 V CA -0.812 61.552 62.300 0.106 0.000 0.963 190 V CB 1.445 33.341 31.823 0.122 0.000 1.025 190 V HN 0.707 nan 8.190 nan 0.000 0.432 191 V N 3.086 122.766 119.914 -0.390 0.000 2.709 191 V HA 0.839 4.959 4.120 0.000 0.000 0.308 191 V C 0.027 175.903 176.094 -0.362 0.000 1.062 191 V CA 0.507 62.521 62.300 -0.477 0.000 0.901 191 V CB 2.395 33.665 31.823 -0.923 0.000 1.003 191 V HN 1.412 nan 8.190 nan 0.000 0.425 192 T N 4.327 118.737 114.554 -0.240 0.000 2.771 192 T HA 0.763 5.113 4.350 0.000 0.000 0.281 192 T C -0.384 174.201 174.700 -0.192 0.000 0.982 192 T CA -0.226 61.760 62.100 -0.191 0.000 0.978 192 T CB 1.178 69.978 68.868 -0.114 0.000 0.930 192 T HN 1.473 nan 8.240 nan 0.000 0.447 193 V N -0.076 119.714 119.914 -0.206 0.000 3.046 193 V HA 0.836 4.956 4.120 0.000 0.000 0.316 193 V C -3.177 172.870 176.094 -0.078 0.000 1.104 193 V CA -3.471 58.740 62.300 -0.148 0.000 1.006 193 V CB 1.604 33.289 31.823 -0.229 0.000 1.058 193 V HN 0.614 nan 8.190 nan 0.000 0.440 194 P HA 0.276 nan 4.420 nan 0.000 0.271 194 P C 0.720 178.013 177.300 -0.011 0.000 1.233 194 P CA 0.330 63.422 63.100 -0.014 0.000 0.764 194 P CB 1.049 32.752 31.700 0.006 0.000 0.825 195 S N 1.749 117.439 115.700 -0.018 0.000 2.387 195 S HA -0.171 4.299 4.470 0.000 0.000 0.230 195 S C 1.852 176.454 174.600 0.004 0.000 1.035 195 S CA 1.620 59.812 58.200 -0.012 0.000 1.014 195 S CB -0.615 62.577 63.200 -0.014 0.000 0.836 195 S HN 0.522 nan 8.310 nan 0.000 0.466 196 S N 0.969 116.672 115.700 0.006 0.000 2.595 196 S HA 0.001 4.471 4.470 0.000 0.000 0.235 196 S C 1.698 176.311 174.600 0.022 0.000 0.974 196 S CA 0.866 59.073 58.200 0.012 0.000 0.942 196 S CB -0.295 62.910 63.200 0.008 0.000 0.766 196 S HN 0.651 nan 8.310 nan 0.000 0.536 197 S N -0.093 115.626 115.700 0.032 0.000 2.524 197 S HA 0.330 4.800 4.470 0.000 0.000 0.222 197 S C 0.420 175.064 174.600 0.074 0.000 1.040 197 S CA -0.446 57.784 58.200 0.051 0.000 0.915 197 S CB -0.483 62.756 63.200 0.064 0.000 0.831 197 S HN 0.384 nan 8.310 nan 0.000 0.492 198 L N 2.595 123.863 121.223 0.075 0.000 2.667 198 L HA 0.293 4.633 4.340 0.000 0.000 0.278 198 L C 1.571 178.488 176.870 0.078 0.000 1.217 198 L CA 1.209 56.108 54.840 0.100 0.000 0.935 198 L CB -0.113 41.985 42.059 0.067 0.000 1.193 198 L HN 0.672 nan 8.230 nan 0.000 0.493 199 G N 1.186 110.038 108.800 0.087 0.000 2.481 199 G HA2 -0.232 3.728 3.960 0.000 0.000 0.200 199 G HA3 -0.232 3.728 3.960 0.000 0.000 0.200 199 G C 0.354 175.274 174.900 0.032 0.000 1.012 199 G CA -0.056 45.075 45.100 0.053 0.000 0.676 199 G HN 0.648 nan 8.290 nan 0.000 0.488 206 Y N 0.173 120.559 120.300 0.144 0.000 2.327 206 Y HA 0.619 5.169 4.550 0.000 0.000 0.325 206 Y C 0.152 176.253 175.900 0.334 0.000 0.999 206 Y CA -0.656 57.604 58.100 0.266 0.000 1.195 206 Y CB 2.361 40.958 38.460 0.229 0.000 1.132 206 Y HN 0.845 nan 8.280 nan 0.000 0.455 207 T N 2.959 117.739 114.554 0.377 0.000 2.792 207 T HA 0.375 4.726 4.350 0.000 0.000 0.280 207 T C -0.475 174.139 174.700 -0.143 0.000 0.990 207 T CA -0.663 61.514 62.100 0.128 0.000 0.960 207 T CB 0.211 69.099 68.868 0.034 0.000 0.939 207 T HN 0.746 nan 8.240 nan 0.000 0.439 208 c N 3.363 121.634 118.600 -0.548 0.000 2.347 208 c HA 0.616 5.186 4.570 0.000 0.000 0.353 208 c C 0.138 173.899 174.090 -0.549 0.000 1.273 208 c CA -1.293 54.353 56.329 -1.137 0.000 1.861 208 c CB -1.377 40.215 42.510 -1.531 0.000 2.420 208 c HN 0.864 nan 8.230 nan 0.000 0.542 209 N N 2.363 120.783 118.700 -0.466 0.000 2.485 209 N HA 0.474 5.214 4.740 0.000 0.000 0.243 209 N C -0.854 174.509 175.510 -0.245 0.000 0.987 209 N CA -0.431 52.461 53.050 -0.263 0.000 0.940 209 N CB 1.441 39.822 38.487 -0.177 0.000 1.122 209 N HN 0.645 nan 8.380 nan 0.000 0.509 210 V N 2.454 122.243 119.914 -0.207 0.000 2.348 210 V HA 0.242 4.362 4.120 0.000 0.000 0.270 210 V C -0.013 176.007 176.094 -0.124 0.000 1.037 210 V CA -0.735 61.459 62.300 -0.176 0.000 0.872 210 V CB 0.673 32.387 31.823 -0.181 0.000 1.002 210 V HN 0.697 nan 8.190 nan 0.000 0.464 211 N N 3.714 122.350 118.700 -0.106 0.000 2.417 211 N HA 0.229 4.970 4.740 0.000 0.000 0.274 211 N C -0.855 174.635 175.510 -0.034 0.000 0.987 211 N CA -0.369 52.640 53.050 -0.068 0.000 0.912 211 N CB 1.055 39.499 38.487 -0.071 0.000 1.177 211 N HN 0.861 nan 8.380 nan 0.000 0.490 212 H N 4.411 123.403 119.070 -0.129 0.000 2.530 212 H HA 0.191 4.747 4.556 0.000 0.000 0.246 212 H C 0.499 175.780 175.328 -0.078 0.000 1.346 212 H CA -0.281 55.688 56.048 -0.131 0.000 1.424 212 H CB 0.702 30.381 29.762 -0.139 0.000 1.445 212 H HN 0.579 nan 8.280 nan 0.000 0.511 213 K N 2.229 122.475 120.400 -0.258 0.000 2.059 213 K HA -0.150 4.170 4.320 0.000 0.000 0.212 213 K C -0.965 175.444 176.600 -0.318 0.000 1.050 213 K CA 1.677 57.824 56.287 -0.234 0.000 0.927 213 K CB -0.822 31.580 32.500 -0.164 0.000 0.714 213 K HN 0.448 nan 8.250 nan 0.000 0.447 214 P HA -0.200 nan 4.420 nan 0.000 0.218 214 P C 1.047 178.211 177.300 -0.228 0.000 1.150 214 P CA 1.799 64.673 63.100 -0.377 0.000 0.841 214 P CB 0.041 31.474 31.700 -0.445 0.000 0.784 215 S N -3.664 111.887 115.700 -0.248 0.000 2.650 215 S HA 0.178 4.649 4.470 0.000 0.000 0.240 215 S C 0.270 174.877 174.600 0.012 0.000 1.007 215 S CA -0.436 57.775 58.200 0.018 0.000 0.984 215 S CB -1.144 62.199 63.200 0.239 0.000 0.910 215 S HN 0.028 nan 8.310 nan 0.000 0.509 216 N N 1.135 119.803 118.700 -0.054 0.000 2.696 216 N HA -0.130 4.611 4.740 0.000 0.000 0.256 216 N C -1.131 174.380 175.510 0.002 0.000 1.031 216 N CA 1.194 54.225 53.050 -0.032 0.000 0.730 216 N CB -1.568 36.906 38.487 -0.022 0.000 0.894 216 N HN 0.459 nan 8.380 nan 0.000 0.544 217 T N 0.684 115.253 114.554 0.025 0.000 2.824 217 T HA 0.469 4.819 4.350 0.000 0.000 0.282 217 T C -0.051 174.653 174.700 0.006 0.000 0.993 217 T CA -0.665 61.456 62.100 0.034 0.000 0.967 217 T CB 1.900 70.816 68.868 0.080 0.000 0.960 217 T HN 0.048 nan 8.240 nan 0.000 0.441 218 K N 2.146 122.535 120.400 -0.019 0.000 2.397 218 K HA 0.721 5.041 4.320 0.000 0.000 0.253 218 K C -1.375 175.192 176.600 -0.055 0.000 0.932 218 K CA -0.795 55.467 56.287 -0.042 0.000 0.795 218 K CB 2.396 34.870 32.500 -0.043 0.000 1.159 218 K HN 0.287 nan 8.250 nan 0.000 0.424 219 V N 2.846 122.712 119.914 -0.079 0.000 2.531 219 V HA 0.266 4.386 4.120 0.000 0.000 0.301 219 V C -1.045 174.981 176.094 -0.113 0.000 1.034 219 V CA -0.896 61.348 62.300 -0.093 0.000 0.865 219 V CB 1.959 33.716 31.823 -0.111 0.000 0.995 219 V HN 0.728 nan 8.190 nan 0.000 0.424 220 D N 3.973 124.315 120.400 -0.098 0.000 2.425 220 D HA 0.457 5.097 4.640 0.000 0.000 0.240 220 D C -0.521 175.724 176.300 -0.091 0.000 1.080 220 D CA -0.494 53.443 54.000 -0.105 0.000 0.836 220 D CB 2.494 43.248 40.800 -0.076 0.000 1.125 220 D HN 0.413 nan 8.370 nan 0.000 0.525 221 K N 1.969 122.303 120.400 -0.109 0.000 2.463 221 K HA 0.256 4.576 4.320 0.000 0.000 0.255 221 K C -0.676 175.914 176.600 -0.016 0.000 0.942 221 K CA -0.735 55.514 56.287 -0.063 0.000 0.814 221 K CB 1.533 33.988 32.500 -0.074 0.000 1.122 221 K HN 0.163 nan 8.250 nan 0.000 0.425 222 R N 3.861 124.378 120.500 0.029 0.000 2.340 222 R HA 0.324 4.664 4.340 0.000 0.000 0.300 222 R C -0.676 175.703 176.300 0.132 0.000 1.069 222 R CA -0.410 55.745 56.100 0.091 0.000 0.984 222 R CB 0.613 30.956 30.300 0.072 0.000 1.003 222 R HN 0.474 nan 8.270 nan 0.000 0.459 227 L N 0.000 121.270 121.223 0.078 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.873 54.840 0.055 0.000 0.813 227 L CB 0.000 42.085 42.059 0.044 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502