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 1viz_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLYDVTEWKH VFKLDPNKDL PDEQLEILCE SGTDAVIIGG XXXXTEDNVL DATA SEQUENCE RMMSKVRRFL VPCVLEVSAI EAIVPGFDLY FIPSVLNSKN ADWIVGMHQK DATA SEQUENCE AMKEYGELMS MEEIVAEGYC IANPDCKAAA LTEADADLNM DDIVAYARVS DATA SEQUENCE ELLQLPIFYL EYSGVLGDIE AVKKTKAVLE TSTLFYGGGI KDAETAKQYA DATA SEQUENCE EHADVIVVGN AVYEDFDRAL KTVAAVKGE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.583 174.600 -0.028 0.000 1.055 0 S CA 0.000 58.203 58.200 0.006 0.000 1.107 0 S CB 0.000 63.228 63.200 0.047 0.000 0.593 1 L N -0.345 120.776 121.223 -0.171 0.000 2.730 1 L HA 0.445 4.786 4.340 0.002 0.000 0.236 1 L C 0.608 177.479 176.870 0.001 0.000 1.061 1 L CA 1.167 55.832 54.840 -0.292 0.000 0.898 1 L CB -0.406 41.130 42.059 -0.872 0.000 1.270 1 L HN 0.842 nan 8.230 nan 0.000 0.500 2 Y N -1.747 118.767 120.300 0.357 0.000 2.507 2 Y HA 0.290 4.841 4.550 0.002 0.000 0.254 2 Y C 0.289 176.285 175.900 0.159 0.000 1.171 2 Y CA -0.848 57.474 58.100 0.370 0.000 1.238 2 Y CB 0.462 39.075 38.460 0.255 0.000 1.148 2 Y HN -0.053 nan 8.280 nan 0.000 0.525 3 D N 1.239 121.728 120.400 0.149 0.000 2.359 3 D HA 0.087 4.728 4.640 0.002 0.000 0.230 3 D C 1.203 177.240 176.300 -0.438 0.000 1.118 3 D CA -0.091 53.868 54.000 -0.068 0.000 0.844 3 D CB 1.735 42.544 40.800 0.015 0.000 1.059 3 D HN 0.146 nan 8.370 nan 0.000 0.493 4 V N 2.123 121.627 119.914 -0.684 0.000 2.759 4 V HA -0.110 4.011 4.120 0.002 0.000 0.256 4 V C 1.912 177.786 176.094 -0.367 0.000 1.080 4 V CA 1.532 63.219 62.300 -1.022 0.000 1.101 4 V CB -0.998 30.462 31.823 -0.606 0.000 0.698 4 V HN 0.497 nan 8.190 nan 0.000 0.477 5 T N 0.512 114.951 114.554 -0.191 0.000 2.977 5 T HA -0.078 4.273 4.350 0.002 0.000 0.271 5 T C 1.501 176.202 174.700 0.003 0.000 1.105 5 T CA 1.693 63.761 62.100 -0.053 0.000 1.116 5 T CB -0.295 68.551 68.868 -0.036 0.000 0.878 5 T HN 0.685 nan 8.240 nan 0.000 0.509 6 E N -0.722 119.494 120.200 0.027 0.000 2.498 6 E HA 0.068 4.419 4.350 0.002 0.000 0.203 6 E C -0.199 176.569 176.600 0.281 0.000 1.013 6 E CA -0.124 56.357 56.400 0.135 0.000 0.927 6 E CB 0.317 30.106 29.700 0.148 0.000 1.012 6 E HN 0.474 nan 8.360 nan 0.000 0.482 7 W N 1.050 122.357 121.300 0.011 0.000 2.253 7 W HA 0.317 4.978 4.660 0.002 0.000 0.348 7 W C 1.476 177.947 176.519 -0.081 0.000 1.229 7 W CA -0.649 56.681 57.345 -0.026 0.000 1.335 7 W CB 0.640 30.088 29.460 -0.019 0.000 1.165 7 W HN -0.181 nan 8.180 nan 0.000 0.631 8 K N -0.328 120.145 120.400 0.122 0.000 2.585 8 K HA 0.011 4.332 4.320 0.002 0.000 0.210 8 K C -0.160 176.416 176.600 -0.041 0.000 1.504 8 K CA 0.087 56.383 56.287 0.014 0.000 1.029 8 K CB 0.930 33.438 32.500 0.012 0.000 1.332 8 K HN 0.296 nan 8.250 nan 0.000 0.569 9 H N 0.812 119.768 119.070 -0.190 0.000 2.947 9 H HA 0.358 4.915 4.556 0.002 0.000 0.354 9 H C -1.684 173.429 175.328 -0.359 0.000 1.085 9 H CA -0.698 55.175 56.048 -0.291 0.000 1.253 9 H CB 1.836 31.406 29.762 -0.320 0.000 1.757 9 H HN -0.093 nan 8.280 nan 0.000 0.523 10 V N 2.464 122.048 119.914 -0.550 0.000 2.876 10 V HA 0.589 4.710 4.120 0.002 0.000 0.312 10 V C -1.021 174.789 176.094 -0.474 0.000 1.085 10 V CA -0.942 61.161 62.300 -0.329 0.000 0.945 10 V CB 1.929 33.697 31.823 -0.092 0.000 1.017 10 V HN 0.482 nan 8.190 nan 0.000 0.428 11 F N 2.156 122.100 119.950 -0.011 0.000 2.394 11 F HA 0.606 5.134 4.527 0.002 0.000 0.340 11 F C 0.542 176.370 175.800 0.047 0.000 1.105 11 F CA -0.284 57.723 58.000 0.011 0.000 1.124 11 F CB 1.599 40.618 39.000 0.032 0.000 1.145 11 F HN 0.557 nan 8.300 nan 0.000 0.505 12 K N 5.181 125.746 120.400 0.275 0.000 2.307 12 K HA 0.580 4.901 4.320 0.002 0.000 0.263 12 K C -1.429 175.322 176.600 0.252 0.000 0.973 12 K CA -0.422 56.010 56.287 0.241 0.000 0.846 12 K CB 0.827 33.474 32.500 0.245 0.000 1.100 12 K HN 0.663 nan 8.250 nan 0.000 0.438 13 L N 2.329 123.690 121.223 0.230 0.000 2.334 13 L HA 0.371 4.712 4.340 0.002 0.000 0.272 13 L C -0.335 176.680 176.870 0.243 0.000 1.020 13 L CA -1.064 53.943 54.840 0.279 0.000 0.812 13 L CB 1.562 43.755 42.059 0.223 0.000 1.264 13 L HN 0.645 nan 8.230 nan 0.000 0.439 14 D N 2.805 123.365 120.400 0.266 0.000 2.329 14 D HA 0.232 4.873 4.640 0.002 0.000 0.232 14 D C -1.763 174.593 176.300 0.093 0.000 1.088 14 D CA -2.147 51.912 54.000 0.098 0.000 0.835 14 D CB 1.897 42.666 40.800 -0.052 0.000 1.078 14 D HN 0.174 nan 8.370 nan 0.000 0.495 15 P HA -0.084 nan 4.420 nan 0.000 0.226 15 P C 0.721 178.051 177.300 0.049 0.000 1.153 15 P CA 0.555 63.707 63.100 0.086 0.000 0.777 15 P CB 0.449 32.204 31.700 0.091 0.000 0.794 16 N N -0.405 118.304 118.700 0.014 0.000 2.398 16 N HA -0.002 4.739 4.740 0.002 0.000 0.188 16 N C 0.387 175.871 175.510 -0.043 0.000 1.122 16 N CA 0.233 53.277 53.050 -0.009 0.000 0.866 16 N CB -0.037 38.440 38.487 -0.018 0.000 0.970 16 N HN 0.057 nan 8.380 nan 0.000 0.462 17 K N -0.149 120.204 120.400 -0.078 0.000 2.123 17 K HA 0.338 4.659 4.320 0.002 0.000 0.248 17 K C -0.835 175.776 176.600 0.019 0.000 0.969 17 K CA -0.308 55.889 56.287 -0.149 0.000 0.882 17 K CB 0.912 33.070 32.500 -0.571 0.000 1.080 17 K HN 0.135 nan 8.250 nan 0.000 0.441 18 D N 2.539 122.972 120.400 0.055 0.000 2.274 18 D HA 0.361 5.002 4.640 0.002 0.000 0.239 18 D C -0.579 175.851 176.300 0.218 0.000 1.104 18 D CA -0.406 53.661 54.000 0.112 0.000 0.840 18 D CB 0.699 41.534 40.800 0.057 0.000 1.100 18 D HN 0.199 nan 8.370 nan 0.000 0.477 19 L N 2.934 124.256 121.223 0.165 0.000 2.349 19 L HA 0.449 4.790 4.340 0.002 0.000 0.278 19 L C -2.285 174.576 176.870 -0.015 0.000 0.996 19 L CA -1.628 53.253 54.840 0.069 0.000 0.825 19 L CB 2.419 44.495 42.059 0.028 0.000 1.243 19 L HN 0.381 nan 8.230 nan 0.000 0.412 20 P HA 0.031 nan 4.420 nan 0.000 0.264 20 P C 0.095 177.333 177.300 -0.103 0.000 1.183 20 P CA -0.147 62.896 63.100 -0.096 0.000 0.763 20 P CB 0.703 32.312 31.700 -0.151 0.000 0.807 21 D N 1.553 121.920 120.400 -0.055 0.000 2.133 21 D HA -0.219 4.422 4.640 0.002 0.000 0.192 21 D C 1.580 177.850 176.300 -0.050 0.000 1.001 21 D CA 1.426 55.410 54.000 -0.025 0.000 0.844 21 D CB -0.156 40.643 40.800 -0.002 0.000 0.944 21 D HN 0.611 nan 8.370 nan 0.000 0.447 22 E N 0.109 120.254 120.200 -0.092 0.000 2.077 22 E HA -0.205 4.146 4.350 0.002 0.000 0.193 22 E C 2.040 178.517 176.600 -0.205 0.000 0.989 22 E CA 0.943 57.273 56.400 -0.116 0.000 0.800 22 E CB 0.094 29.719 29.700 -0.124 0.000 0.746 22 E HN 0.374 nan 8.360 nan 0.000 0.452 23 Q N 0.207 119.796 119.800 -0.351 0.000 2.079 23 Q HA -0.141 4.201 4.340 0.002 0.000 0.200 23 Q C 2.399 178.242 176.000 -0.260 0.000 0.974 23 Q CA 0.788 56.214 55.803 -0.628 0.000 0.840 23 Q CB -0.134 27.977 28.738 -1.046 0.000 0.898 23 Q HN 0.355 nan 8.270 nan 0.000 0.430 24 L N 1.283 122.400 121.223 -0.176 0.000 2.012 24 L HA -0.252 4.089 4.340 0.002 0.000 0.210 24 L C 2.281 179.041 176.870 -0.183 0.000 1.073 24 L CA 2.064 56.842 54.840 -0.103 0.000 0.748 24 L CB -0.615 41.431 42.059 -0.022 0.000 0.891 24 L HN 0.351 nan 8.230 nan 0.000 0.431 25 E N 0.185 120.277 120.200 -0.181 0.000 2.049 25 E HA -0.280 4.071 4.350 0.002 0.000 0.198 25 E C 2.242 178.581 176.600 -0.436 0.000 1.007 25 E CA 2.176 58.331 56.400 -0.408 0.000 0.809 25 E CB -0.276 29.389 29.700 -0.059 0.000 0.749 25 E HN 0.600 nan 8.360 nan 0.000 0.450 26 I N 0.869 121.325 120.570 -0.189 0.000 2.208 26 I HA -0.301 3.870 4.170 0.002 0.000 0.245 26 I C 2.547 178.609 176.117 -0.091 0.000 1.097 26 I CA 0.912 62.163 61.300 -0.080 0.000 1.363 26 I CB -0.263 37.784 38.000 0.077 0.000 1.051 26 I HN 0.274 nan 8.210 nan 0.000 0.413 27 L N -0.153 121.024 121.223 -0.077 0.000 2.012 27 L HA -0.286 4.056 4.340 0.002 0.000 0.210 27 L C 2.703 179.484 176.870 -0.149 0.000 1.073 27 L CA 1.590 56.309 54.840 -0.202 0.000 0.748 27 L CB -0.565 41.313 42.059 -0.301 0.000 0.891 27 L HN 0.438 nan 8.230 nan 0.000 0.431 28 C N -0.296 118.843 119.300 -0.269 0.000 2.419 28 C HA -0.136 4.325 4.460 0.002 0.000 0.281 28 C C 2.255 177.090 174.990 -0.259 0.000 1.336 28 C CA 0.566 59.409 59.018 -0.291 0.000 1.770 28 C CB -0.857 26.524 27.740 -0.598 0.000 1.929 28 C HN 0.480 nan 8.230 nan 0.000 0.509 29 E N 0.768 120.788 120.200 -0.301 0.000 2.474 29 E HA -0.033 4.318 4.350 0.002 0.000 0.195 29 E C 1.876 178.416 176.600 -0.099 0.000 1.039 29 E CA 0.466 56.760 56.400 -0.177 0.000 0.881 29 E CB 0.031 29.623 29.700 -0.181 0.000 0.970 29 E HN 0.784 nan 8.360 nan 0.000 0.486 30 S N -0.317 115.335 115.700 -0.079 0.000 2.474 30 S HA -0.021 4.450 4.470 0.002 0.000 0.235 30 S C 1.768 176.319 174.600 -0.082 0.000 0.997 30 S CA 0.729 58.897 58.200 -0.053 0.000 0.949 30 S CB -0.029 63.188 63.200 0.028 0.000 0.766 30 S HN 0.369 nan 8.310 nan 0.000 0.517 31 G N 0.243 108.991 108.800 -0.087 0.000 2.176 31 G HA2 -0.252 3.709 3.960 0.002 0.000 0.232 31 G HA3 -0.252 3.709 3.960 0.002 0.000 0.232 31 G C 0.232 175.034 174.900 -0.163 0.000 0.986 31 G CA 0.216 45.248 45.100 -0.114 0.000 0.643 31 G HN 0.853 nan 8.290 nan 0.000 0.522 32 T N 0.556 115.010 114.554 -0.165 0.000 2.946 32 T HA 0.301 4.652 4.350 0.002 0.000 0.312 32 T C 1.387 175.965 174.700 -0.204 0.000 1.066 32 T CA 0.901 62.886 62.100 -0.191 0.000 1.138 32 T CB 0.291 69.135 68.868 -0.040 0.000 1.014 32 T HN 0.174 nan 8.240 nan 0.000 0.544 33 D N 2.180 122.398 120.400 -0.305 0.000 2.317 33 D HA 0.250 4.891 4.640 0.002 0.000 0.211 33 D C 0.502 176.308 176.300 -0.824 0.000 0.966 33 D CA 0.754 54.403 54.000 -0.584 0.000 0.876 33 D CB 0.216 40.569 40.800 -0.745 0.000 0.927 33 D HN 0.705 nan 8.370 nan 0.000 0.519 34 A N -0.346 122.130 122.820 -0.574 0.000 2.599 34 A HA 0.454 4.775 4.320 0.002 0.000 0.294 34 A C -1.463 176.039 177.584 -0.137 0.000 1.055 34 A CA -0.620 51.150 52.037 -0.445 0.000 0.683 34 A CB 1.297 19.794 19.000 -0.837 0.000 1.278 34 A HN -0.123 nan 8.150 nan 0.000 0.412 35 V N 2.318 122.222 119.914 -0.017 0.000 2.347 35 V HA 0.421 4.542 4.120 0.002 0.000 0.280 35 V C -0.282 175.865 176.094 0.089 0.000 1.021 35 V CA -0.137 62.215 62.300 0.087 0.000 0.847 35 V CB 1.053 32.941 31.823 0.108 0.000 0.990 35 V HN 0.638 nan 8.190 nan 0.000 0.444 36 I N 5.828 126.466 120.570 0.112 0.000 2.336 36 I HA 0.375 4.546 4.170 0.002 0.000 0.292 36 I C -0.575 175.617 176.117 0.125 0.000 0.991 36 I CA -0.582 60.770 61.300 0.088 0.000 1.227 36 I CB 1.533 39.615 38.000 0.137 0.000 1.366 36 I HN 0.335 nan 8.210 nan 0.000 0.466 37 I N 5.730 126.364 120.570 0.107 0.000 2.301 37 I HA 0.549 4.720 4.170 0.002 0.000 0.292 37 I C 0.617 176.767 176.117 0.055 0.000 1.046 37 I CA -0.288 61.088 61.300 0.127 0.000 1.282 37 I CB 0.323 38.457 38.000 0.224 0.000 1.409 37 I HN 0.677 nan 8.210 nan 0.000 0.484 38 G N 3.227 112.077 108.800 0.084 0.000 2.732 38 G HA2 0.746 4.707 3.960 0.002 0.000 0.296 38 G HA3 0.746 4.707 3.960 0.002 0.000 0.296 38 G C -0.950 173.982 174.900 0.054 0.000 1.448 38 G CA -0.403 44.732 45.100 0.058 0.000 0.911 38 G HN 0.861 nan 8.290 nan 0.000 0.528 45 E N 0.692 120.921 120.200 0.049 0.000 2.130 45 E HA -0.251 4.100 4.350 0.002 0.000 0.196 45 E C 1.216 177.852 176.600 0.059 0.000 0.998 45 E CA 2.464 58.899 56.400 0.058 0.000 0.806 45 E CB -0.226 29.503 29.700 0.048 0.000 0.738 45 E HN 0.803 nan 8.360 nan 0.000 0.459 46 D N 0.270 120.697 120.400 0.045 0.000 2.097 46 D HA -0.171 4.470 4.640 0.002 0.000 0.197 46 D C 1.721 178.048 176.300 0.045 0.000 0.984 46 D CA 1.757 55.781 54.000 0.039 0.000 0.826 46 D CB -0.221 40.596 40.800 0.028 0.000 0.973 46 D HN 0.281 nan 8.370 nan 0.000 0.460 47 N N -0.216 118.513 118.700 0.047 0.000 2.331 47 N HA -0.113 4.628 4.740 0.002 0.000 0.180 47 N C 1.659 177.215 175.510 0.078 0.000 1.019 47 N CA 0.961 54.043 53.050 0.053 0.000 0.881 47 N CB -0.592 37.921 38.487 0.043 0.000 0.972 47 N HN 0.175 nan 8.380 nan 0.000 0.435 48 V N 0.606 120.578 119.914 0.098 0.000 2.307 48 V HA -0.130 3.991 4.120 0.002 0.000 0.245 48 V C 2.379 178.572 176.094 0.166 0.000 1.045 48 V CA 1.320 63.716 62.300 0.161 0.000 1.024 48 V CB -0.743 31.183 31.823 0.173 0.000 0.651 48 V HN 0.315 nan 8.190 nan 0.000 0.449 49 L N 0.128 121.419 121.223 0.114 0.000 2.012 49 L HA -0.169 4.173 4.340 0.002 0.000 0.210 49 L C 2.559 179.441 176.870 0.020 0.000 1.073 49 L CA 2.012 56.889 54.840 0.062 0.000 0.748 49 L CB -0.688 41.399 42.059 0.047 0.000 0.891 49 L HN 0.138 nan 8.230 nan 0.000 0.431 50 R N -1.159 119.360 120.500 0.031 0.000 2.073 50 R HA -0.176 4.165 4.340 0.002 0.000 0.234 50 R C 2.344 178.655 176.300 0.018 0.000 1.134 50 R CA 2.109 58.219 56.100 0.017 0.000 0.952 50 R CB -0.402 29.912 30.300 0.024 0.000 0.850 50 R HN 0.437 nan 8.270 nan 0.000 0.433 51 M N 0.088 119.715 119.600 0.045 0.000 2.175 51 M HA -0.155 4.326 4.480 0.002 0.000 0.264 51 M C 2.328 178.635 176.300 0.012 0.000 1.063 51 M CA 1.245 56.577 55.300 0.054 0.000 1.119 51 M CB 0.009 32.669 32.600 0.099 0.000 1.377 51 M HN 0.116 nan 8.290 nan 0.000 0.415 52 M N 0.126 119.700 119.600 -0.044 0.000 2.108 52 M HA -0.177 4.304 4.480 0.002 0.000 0.261 52 M C 2.212 178.384 176.300 -0.213 0.000 1.066 52 M CA 2.597 57.728 55.300 -0.281 0.000 1.107 52 M CB -0.876 31.357 32.600 -0.611 0.000 1.356 52 M HN 0.447 nan 8.290 nan 0.000 0.406 53 S N -0.216 115.404 115.700 -0.132 0.000 2.399 53 S HA -0.153 4.318 4.470 0.002 0.000 0.231 53 S C 1.881 176.433 174.600 -0.080 0.000 1.022 53 S CA 1.280 59.417 58.200 -0.105 0.000 0.983 53 S CB -0.418 62.739 63.200 -0.071 0.000 0.803 53 S HN 0.568 nan 8.310 nan 0.000 0.480 54 K N 0.793 121.170 120.400 -0.038 0.000 2.007 54 K HA 0.100 4.421 4.320 0.002 0.000 0.206 54 K C 2.116 178.754 176.600 0.063 0.000 1.047 54 K CA 1.306 57.598 56.287 0.008 0.000 0.937 54 K CB -0.470 32.063 32.500 0.055 0.000 0.718 54 K HN 0.241 nan 8.250 nan 0.000 0.438 55 V N 1.581 121.544 119.914 0.081 0.000 2.490 55 V HA -0.189 3.933 4.120 0.002 0.000 0.250 55 V C 2.105 178.264 176.094 0.108 0.000 1.061 55 V CA 1.425 63.827 62.300 0.170 0.000 1.064 55 V CB -0.460 31.417 31.823 0.089 0.000 0.670 55 V HN 0.243 nan 8.190 nan 0.000 0.461 56 R N 0.335 120.809 120.500 -0.043 0.000 2.237 56 R HA -0.010 4.331 4.340 0.002 0.000 0.219 56 R C 2.240 178.466 176.300 -0.124 0.000 1.080 56 R CA 0.638 56.691 56.100 -0.078 0.000 0.995 56 R CB -0.459 29.762 30.300 -0.131 0.000 0.875 56 R HN 0.551 nan 8.270 nan 0.000 0.462 57 R N -0.723 119.626 120.500 -0.251 0.000 2.293 57 R HA -0.029 4.312 4.340 0.002 0.000 0.219 57 R C 0.211 176.132 176.300 -0.632 0.000 1.091 57 R CA 0.735 56.543 56.100 -0.486 0.000 1.004 57 R CB -0.027 29.845 30.300 -0.712 0.000 0.865 57 R HN 0.037 nan 8.270 nan 0.000 0.469 58 F N -1.075 118.866 119.950 -0.015 0.000 2.572 58 F HA 0.249 4.777 4.527 0.002 0.000 0.342 58 F C 1.479 177.283 175.800 0.005 0.000 1.064 58 F CA -1.017 56.980 58.000 -0.005 0.000 1.008 58 F CB 0.841 39.837 39.000 -0.006 0.000 1.303 58 F HN -0.333 nan 8.300 nan 0.000 0.492 59 L N 0.624 121.979 121.223 0.219 0.000 2.270 59 L HA 0.085 4.427 4.340 0.002 0.000 0.210 59 L C 0.743 177.686 176.870 0.122 0.000 1.104 59 L CA 0.129 55.047 54.840 0.130 0.000 0.804 59 L CB -0.055 42.059 42.059 0.092 0.000 0.937 59 L HN 0.335 nan 8.230 nan 0.000 0.450 60 V N 2.242 122.224 119.914 0.113 0.000 2.681 60 V HA -0.040 4.081 4.120 0.002 0.000 0.306 60 V C -1.772 174.384 176.094 0.105 0.000 1.077 60 V CA -1.066 61.270 62.300 0.060 0.000 1.224 60 V CB 0.464 32.304 31.823 0.028 0.000 0.879 60 V HN 0.014 nan 8.190 nan 0.000 0.494 61 P HA 0.096 nan 4.420 nan 0.000 0.264 61 P C -0.822 176.553 177.300 0.125 0.000 1.183 61 P CA 0.108 63.357 63.100 0.247 0.000 0.763 61 P CB 0.042 31.936 31.700 0.322 0.000 0.807 62 C N 2.992 122.372 119.300 0.133 0.000 2.345 62 C HA 0.754 5.215 4.460 0.002 0.000 0.323 62 C C -0.460 174.646 174.990 0.194 0.000 1.276 62 C CA -0.829 58.261 59.018 0.120 0.000 1.543 62 C CB 0.173 27.929 27.740 0.028 0.000 2.211 62 C HN 0.308 nan 8.230 nan 0.000 0.493 63 V N 4.930 124.930 119.914 0.143 0.000 2.540 63 V HA 0.541 4.662 4.120 0.002 0.000 0.302 63 V C -0.310 175.585 176.094 -0.332 0.000 1.035 63 V CA -0.403 61.803 62.300 -0.157 0.000 0.873 63 V CB 1.532 33.102 31.823 -0.422 0.000 0.992 63 V HN 0.912 nan 8.190 nan 0.000 0.428 64 L N 3.884 124.569 121.223 -0.896 0.000 2.272 64 L HA 0.546 4.887 4.340 0.002 0.000 0.289 64 L C 0.045 176.655 176.870 -0.433 0.000 1.032 64 L CA 0.159 54.378 54.840 -1.036 0.000 0.810 64 L CB 1.268 42.237 42.059 -1.817 0.000 1.205 64 L HN 0.805 nan 8.230 nan 0.000 0.422 65 E N 4.045 124.119 120.200 -0.210 0.000 2.089 65 E HA 0.309 4.660 4.350 0.002 0.000 0.284 65 E C -1.232 175.358 176.600 -0.017 0.000 1.023 65 E CA -0.632 55.766 56.400 -0.002 0.000 0.819 65 E CB 0.983 30.735 29.700 0.087 0.000 1.076 65 E HN 0.548 nan 8.360 nan 0.000 0.396 66 V N 4.999 124.923 119.914 0.018 0.000 2.387 66 V HA 0.010 4.131 4.120 0.002 0.000 0.260 66 V C 0.972 177.083 176.094 0.027 0.000 1.054 66 V CA 0.358 62.662 62.300 0.007 0.000 0.967 66 V CB 0.696 32.528 31.823 0.016 0.000 1.036 66 V HN 0.789 nan 8.190 nan 0.000 0.481 67 S N 2.784 118.511 115.700 0.045 0.000 2.523 67 S HA 0.597 5.068 4.470 0.002 0.000 0.217 67 S C 0.509 175.168 174.600 0.099 0.000 0.996 67 S CA 0.275 58.551 58.200 0.127 0.000 0.921 67 S CB 0.677 63.942 63.200 0.108 0.000 0.829 67 S HN 1.026 nan 8.310 nan 0.000 0.495 68 A N 0.461 123.297 122.820 0.026 0.000 2.488 68 A HA 0.737 5.059 4.320 0.002 0.000 0.295 68 A C 0.141 177.726 177.584 0.003 0.000 1.045 68 A CA -0.679 51.353 52.037 -0.009 0.000 0.703 68 A CB 0.474 19.486 19.000 0.020 0.000 1.271 68 A HN 0.113 nan 8.150 nan 0.000 0.400 69 I N 0.968 121.531 120.570 -0.012 0.000 2.394 69 I HA -0.142 4.030 4.170 0.002 0.000 0.251 69 I C 1.901 178.104 176.117 0.143 0.000 1.136 69 I CA 1.417 62.755 61.300 0.064 0.000 1.425 69 I CB 0.045 38.058 38.000 0.021 0.000 1.079 69 I HN 0.825 nan 8.210 nan 0.000 0.425 70 E N 0.466 120.715 120.200 0.081 0.000 2.333 70 E HA -0.088 4.263 4.350 0.002 0.000 0.198 70 E C 1.624 178.272 176.600 0.081 0.000 1.007 70 E CA 1.057 57.513 56.400 0.093 0.000 0.845 70 E CB -0.306 29.423 29.700 0.048 0.000 0.766 70 E HN 0.462 nan 8.360 nan 0.000 0.507 71 A N 0.376 123.235 122.820 0.064 0.000 2.545 71 A HA 0.273 4.594 4.320 0.002 0.000 0.277 71 A C 0.242 177.857 177.584 0.051 0.000 1.301 71 A CA -0.429 51.640 52.037 0.054 0.000 0.935 71 A CB -0.185 18.843 19.000 0.047 0.000 1.093 71 A HN 0.075 nan 8.150 nan 0.000 0.519 72 I N 1.418 122.008 120.570 0.034 0.000 2.471 72 I HA 0.261 4.433 4.170 0.002 0.000 0.286 72 I C 0.037 176.157 176.117 0.004 0.000 1.079 72 I CA -0.218 61.088 61.300 0.009 0.000 1.398 72 I CB 1.491 39.439 38.000 -0.085 0.000 1.403 72 I HN 0.150 nan 8.210 nan 0.000 0.530 73 V N 6.400 126.417 119.914 0.171 0.000 2.735 73 V HA 0.681 4.802 4.120 0.002 0.000 0.310 73 V C -2.693 173.606 176.094 0.342 0.000 1.061 73 V CA -2.223 60.195 62.300 0.196 0.000 0.913 73 V CB 1.870 33.828 31.823 0.224 0.000 1.005 73 V HN 0.457 nan 8.190 nan 0.000 0.428 74 P HA 0.565 nan 4.420 nan 0.000 0.274 74 P C 0.761 178.188 177.300 0.211 0.000 1.237 74 P CA 1.205 64.428 63.100 0.204 0.000 0.793 74 P CB 1.196 32.928 31.700 0.053 0.000 0.977 75 G N -0.685 108.242 108.800 0.211 0.000 2.211 75 G HA2 -0.179 3.782 3.960 0.002 0.000 0.201 75 G HA3 -0.179 3.782 3.960 0.002 0.000 0.201 75 G C -0.191 174.647 174.900 -0.103 0.000 0.997 75 G CA -0.610 44.497 45.100 0.012 0.000 0.652 75 G HN 0.361 nan 8.290 nan 0.000 0.500 76 F N 1.726 121.655 119.950 -0.034 0.000 2.371 76 F HA 0.461 4.989 4.527 0.001 0.000 0.329 76 F C 1.488 177.164 175.800 -0.207 0.000 1.107 76 F CA -0.213 57.631 58.000 -0.260 0.000 1.137 76 F CB 0.806 39.359 39.000 -0.745 0.000 1.214 76 F HN -0.105 nan 8.300 nan 0.000 0.536 77 D N 1.245 121.634 120.400 -0.019 0.000 2.149 77 D HA 0.010 4.651 4.640 0.002 0.000 0.201 77 D C 0.198 176.446 176.300 -0.087 0.000 0.972 77 D CA 1.479 55.395 54.000 -0.140 0.000 0.835 77 D CB 0.256 40.928 40.800 -0.214 0.000 0.966 77 D HN 0.189 nan 8.370 nan 0.000 0.476 78 L N -0.515 120.667 121.223 -0.068 0.000 2.434 78 L HA 0.343 4.684 4.340 0.002 0.000 0.260 78 L C -1.444 175.272 176.870 -0.255 0.000 0.983 78 L CA -0.991 53.859 54.840 0.017 0.000 0.820 78 L CB 2.211 44.373 42.059 0.172 0.000 1.361 78 L HN -0.207 nan 8.230 nan 0.000 0.410 79 Y N 1.619 121.978 120.300 0.098 0.000 2.328 79 Y HA 0.525 5.077 4.550 0.003 0.000 0.336 79 Y C -0.587 175.487 175.900 0.289 0.000 0.960 79 Y CA -0.544 57.584 58.100 0.046 0.000 1.134 79 Y CB 1.397 39.858 38.460 0.001 0.000 1.166 79 Y HN 0.200 nan 8.280 nan 0.000 0.464 80 F N 4.489 124.471 119.950 0.053 0.000 2.385 80 F HA 0.456 4.983 4.527 0.001 0.000 0.360 80 F C -0.019 175.792 175.800 0.018 0.000 1.122 80 F CA -1.880 56.146 58.000 0.043 0.000 1.090 80 F CB 0.839 39.865 39.000 0.044 0.000 1.150 80 F HN 0.310 nan 8.300 nan 0.000 0.472 81 I N 6.417 127.068 120.570 0.135 0.000 2.328 81 I HA 0.257 4.428 4.170 0.002 0.000 0.287 81 I C -2.368 173.747 176.117 -0.004 0.000 1.012 81 I CA -2.115 59.146 61.300 -0.066 0.000 1.195 81 I CB 1.659 39.445 38.000 -0.356 0.000 1.350 81 I HN 0.242 nan 8.210 nan 0.000 0.464 82 P HA 0.117 nan 4.420 nan 0.000 0.271 82 P C -0.782 176.687 177.300 0.282 0.000 1.216 82 P CA -0.187 63.017 63.100 0.174 0.000 0.771 82 P CB 0.716 32.420 31.700 0.007 0.000 0.864 83 S N 1.869 117.751 115.700 0.304 0.000 2.448 83 S HA 0.254 4.725 4.470 0.002 0.000 0.320 83 S C 0.068 174.768 174.600 0.167 0.000 1.071 83 S CA -0.661 57.692 58.200 0.255 0.000 1.113 83 S CB 0.397 63.686 63.200 0.148 0.000 0.972 83 S HN 0.140 nan 8.310 nan 0.000 0.465 84 V N 6.020 126.006 119.914 0.119 0.000 2.326 84 V HA 0.095 4.217 4.120 0.002 0.000 0.249 84 V C 1.357 177.455 176.094 0.007 0.000 1.114 84 V CA 0.033 62.339 62.300 0.009 0.000 1.028 84 V CB -0.609 31.147 31.823 -0.113 0.000 1.170 84 V HN 0.879 nan 8.190 nan 0.000 0.494 85 L N 3.186 124.411 121.223 0.003 0.000 2.191 85 L HA -0.119 4.222 4.340 0.002 0.000 0.212 85 L C 2.055 178.884 176.870 -0.068 0.000 1.103 85 L CA 1.211 56.079 54.840 0.047 0.000 0.769 85 L CB -0.323 41.845 42.059 0.181 0.000 0.908 85 L HN 0.841 nan 8.230 nan 0.000 0.438 86 N N -1.011 117.457 118.700 -0.388 0.000 2.276 86 N HA -0.033 4.708 4.740 0.002 0.000 0.212 86 N C 0.393 175.832 175.510 -0.119 0.000 1.127 86 N CA -0.053 52.773 53.050 -0.372 0.000 0.834 86 N CB 0.182 38.243 38.487 -0.711 0.000 1.014 86 N HN 0.006 nan 8.380 nan 0.000 0.491 87 S N 0.645 116.307 115.700 -0.063 0.000 2.564 87 S HA 0.166 4.638 4.470 0.002 0.000 0.278 87 S C 0.882 175.510 174.600 0.047 0.000 1.333 87 S CA -0.408 57.782 58.200 -0.016 0.000 1.048 87 S CB 0.835 64.058 63.200 0.038 0.000 0.900 87 S HN 0.266 nan 8.310 nan 0.000 0.505 88 K N 2.327 122.754 120.400 0.045 0.000 2.444 88 K HA 0.129 4.450 4.320 0.002 0.000 0.193 88 K C 0.043 176.691 176.600 0.080 0.000 1.024 88 K CA -0.049 56.275 56.287 0.060 0.000 1.077 88 K CB 0.035 32.561 32.500 0.044 0.000 0.833 88 K HN 0.369 nan 8.250 nan 0.000 0.517 89 N N 0.597 119.371 118.700 0.123 0.000 2.479 89 N HA 0.189 4.930 4.740 0.002 0.000 0.261 89 N C 0.292 175.886 175.510 0.139 0.000 0.979 89 N CA -0.191 52.948 53.050 0.149 0.000 0.930 89 N CB 1.588 40.230 38.487 0.257 0.000 1.172 89 N HN 0.000 nan 8.380 nan 0.000 0.499 90 A N 3.191 126.053 122.820 0.071 0.000 1.986 90 A HA -0.182 4.139 4.320 0.002 0.000 0.220 90 A C 1.360 178.954 177.584 0.017 0.000 1.171 90 A CA 1.554 53.618 52.037 0.045 0.000 0.640 90 A CB -0.224 18.787 19.000 0.017 0.000 0.811 90 A HN 0.736 nan 8.150 nan 0.000 0.451 91 D N -1.594 118.778 120.400 -0.046 0.000 2.263 91 D HA -0.146 4.495 4.640 0.002 0.000 0.208 91 D C 1.173 177.297 176.300 -0.292 0.000 0.971 91 D CA 0.863 54.745 54.000 -0.197 0.000 0.867 91 D CB -0.272 40.339 40.800 -0.315 0.000 0.929 91 D HN 0.835 nan 8.370 nan 0.000 0.492 92 W N 0.179 121.474 121.300 -0.008 0.000 3.290 92 W HA 0.294 4.955 4.660 0.003 0.000 0.287 92 W C 1.943 178.469 176.519 0.013 0.000 1.288 92 W CA -0.372 56.961 57.345 -0.019 0.000 1.725 92 W CB 0.193 29.617 29.460 -0.061 0.000 1.103 92 W HN -0.092 nan 8.180 nan 0.000 0.670 93 I N -0.825 119.862 120.570 0.194 0.000 2.900 93 I HA -0.071 4.100 4.170 0.002 0.000 0.251 93 I C 1.850 178.014 176.117 0.079 0.000 1.102 93 I CA 0.847 62.227 61.300 0.134 0.000 1.457 93 I CB -0.520 37.533 38.000 0.089 0.000 1.285 93 I HN -0.172 nan 8.210 nan 0.000 0.459 94 V N -2.796 117.143 119.914 0.042 0.000 3.451 94 V HA 0.461 4.582 4.120 0.002 0.000 0.288 94 V C 1.782 177.926 176.094 0.084 0.000 1.502 94 V CA 0.464 62.760 62.300 -0.006 0.000 1.026 94 V CB -0.266 31.504 31.823 -0.089 0.000 0.840 94 V HN 0.281 nan 8.190 nan 0.000 0.437 95 G N 1.008 109.828 108.800 0.032 0.000 2.402 95 G HA2 -0.256 3.705 3.960 0.002 0.000 0.216 95 G HA3 -0.256 3.705 3.960 0.002 0.000 0.216 95 G C 1.325 176.193 174.900 -0.053 0.000 1.162 95 G CA 1.524 46.598 45.100 -0.043 0.000 0.777 95 G HN 0.418 nan 8.290 nan 0.000 0.539 96 M N 0.507 120.069 119.600 -0.063 0.000 2.108 96 M HA -0.073 4.408 4.480 0.002 0.000 0.261 96 M C 2.305 178.558 176.300 -0.078 0.000 1.066 96 M CA 1.546 56.770 55.300 -0.125 0.000 1.107 96 M CB -0.627 31.869 32.600 -0.173 0.000 1.356 96 M HN 0.417 nan 8.290 nan 0.000 0.406 97 H N -1.154 117.893 119.070 -0.038 0.000 2.321 97 H HA -0.176 4.381 4.556 0.001 0.000 0.300 97 H C 2.060 177.369 175.328 -0.031 0.000 1.087 97 H CA 1.801 57.840 56.048 -0.016 0.000 1.319 97 H CB -0.482 29.279 29.762 -0.002 0.000 1.379 97 H HN 0.517 nan 8.280 nan 0.000 0.501 98 Q N 1.733 121.591 119.800 0.098 0.000 2.084 98 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 98 Q C 2.023 178.007 176.000 -0.028 0.000 0.978 98 Q CA 1.212 57.028 55.803 0.021 0.000 0.844 98 Q CB 0.064 28.801 28.738 -0.003 0.000 0.898 98 Q HN 0.473 nan 8.270 nan 0.000 0.426 99 K N -0.121 120.246 120.400 -0.055 0.000 2.057 99 K HA -0.121 4.201 4.320 0.002 0.000 0.207 99 K C 2.123 178.655 176.600 -0.114 0.000 1.049 99 K CA 1.178 57.404 56.287 -0.102 0.000 0.931 99 K CB -0.187 32.240 32.500 -0.123 0.000 0.714 99 K HN 0.187 nan 8.250 nan 0.000 0.440 100 A N 1.491 124.276 122.820 -0.059 0.000 1.877 100 A HA -0.161 4.160 4.320 0.002 0.000 0.216 100 A C 2.156 179.738 177.584 -0.004 0.000 1.186 100 A CA 1.450 53.484 52.037 -0.005 0.000 0.620 100 A CB -0.346 18.659 19.000 0.008 0.000 0.822 100 A HN 0.126 nan 8.150 nan 0.000 0.443 101 M N -0.438 119.159 119.600 -0.007 0.000 2.175 101 M HA -0.087 4.394 4.480 0.002 0.000 0.264 101 M C 2.083 178.364 176.300 -0.032 0.000 1.063 101 M CA 1.721 57.019 55.300 -0.002 0.000 1.119 101 M CB -1.047 31.560 32.600 0.011 0.000 1.377 101 M HN 0.541 nan 8.290 nan 0.000 0.415 102 K N 0.170 120.530 120.400 -0.066 0.000 2.076 102 K HA -0.147 4.174 4.320 0.002 0.000 0.204 102 K C 1.777 178.293 176.600 -0.140 0.000 1.051 102 K CA 1.236 57.471 56.287 -0.087 0.000 0.949 102 K CB 0.247 32.694 32.500 -0.089 0.000 0.726 102 K HN 0.074 nan 8.250 nan 0.000 0.443 103 E N -0.630 119.417 120.200 -0.254 0.000 2.076 103 E HA -0.059 4.292 4.350 0.002 0.000 0.190 103 E C 0.093 176.431 176.600 -0.437 0.000 0.979 103 E CA 1.180 57.289 56.400 -0.484 0.000 0.807 103 E CB 0.221 29.390 29.700 -0.886 0.000 0.761 103 E HN 0.350 nan 8.360 nan 0.000 0.454 104 Y N -1.333 118.940 120.300 -0.045 0.000 2.634 104 Y HA 0.327 4.878 4.550 0.001 0.000 0.292 104 Y C 1.454 177.321 175.900 -0.055 0.000 0.996 104 Y CA -0.620 57.448 58.100 -0.054 0.000 1.165 104 Y CB 0.988 39.404 38.460 -0.073 0.000 1.194 104 Y HN 0.050 nan 8.280 nan 0.000 0.585 105 G N 0.570 109.413 108.800 0.071 0.000 2.440 105 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 105 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 105 G C 1.249 176.167 174.900 0.031 0.000 1.154 105 G CA 1.221 46.343 45.100 0.036 0.000 0.767 105 G HN 0.371 nan 8.290 nan 0.000 0.552 106 E N -0.217 120.005 120.200 0.038 0.000 2.072 106 E HA -0.027 4.324 4.350 0.002 0.000 0.191 106 E C 2.300 178.901 176.600 0.002 0.000 0.985 106 E CA 0.465 56.877 56.400 0.020 0.000 0.801 106 E CB -0.336 29.378 29.700 0.023 0.000 0.750 106 E HN 0.353 nan 8.360 nan 0.000 0.452 107 L N 0.107 121.330 121.223 -0.001 0.000 2.046 107 L HA -0.157 4.184 4.340 0.002 0.000 0.208 107 L C 1.918 178.728 176.870 -0.100 0.000 1.077 107 L CA 1.600 56.397 54.840 -0.073 0.000 0.747 107 L CB -0.256 41.715 42.059 -0.147 0.000 0.896 107 L HN 0.159 nan 8.230 nan 0.000 0.432 108 M N -1.215 118.350 119.600 -0.058 0.000 2.149 108 M HA -0.172 4.309 4.480 0.002 0.000 0.261 108 M C 2.385 178.665 176.300 -0.033 0.000 1.064 108 M CA 1.553 56.816 55.300 -0.063 0.000 1.102 108 M CB -1.464 31.127 32.600 -0.014 0.000 1.369 108 M HN 0.272 nan 8.290 nan 0.000 0.408 109 S N 1.077 116.769 115.700 -0.013 0.000 2.402 109 S HA -0.071 4.400 4.470 0.002 0.000 0.229 109 S C 1.799 176.400 174.600 0.001 0.000 1.021 109 S CA 1.381 59.582 58.200 0.001 0.000 0.974 109 S CB -0.288 62.916 63.200 0.007 0.000 0.800 109 S HN 0.667 nan 8.310 nan 0.000 0.484 110 M N -0.206 119.387 119.600 -0.011 0.000 2.541 110 M HA 0.259 4.740 4.480 0.002 0.000 0.252 110 M C -0.132 176.174 176.300 0.009 0.000 1.125 110 M CA 0.575 55.874 55.300 -0.001 0.000 1.091 110 M CB 0.192 32.789 32.600 -0.005 0.000 1.420 110 M HN -0.113 nan 8.290 nan 0.000 0.486 111 E N 1.623 121.818 120.200 -0.009 0.000 2.264 111 E HA 0.332 4.683 4.350 0.002 0.000 0.260 111 E C -1.172 175.481 176.600 0.087 0.000 0.961 111 E CA -0.526 55.900 56.400 0.042 0.000 0.834 111 E CB 1.463 31.114 29.700 -0.082 0.000 1.230 111 E HN 0.083 nan 8.360 nan 0.000 0.412 112 E N 1.512 121.818 120.200 0.177 0.000 2.089 112 E HA 0.212 4.563 4.350 0.002 0.000 0.284 112 E C -0.881 175.870 176.600 0.252 0.000 1.023 112 E CA -0.298 56.205 56.400 0.172 0.000 0.819 112 E CB 0.117 29.902 29.700 0.141 0.000 1.076 112 E HN 0.216 nan 8.360 nan 0.000 0.396 113 I N 4.945 125.624 120.570 0.181 0.000 2.412 113 I HA 0.364 4.536 4.170 0.002 0.000 0.296 113 I C -0.476 175.742 176.117 0.168 0.000 0.987 113 I CA -1.071 60.346 61.300 0.196 0.000 1.180 113 I CB 1.372 39.437 38.000 0.108 0.000 1.340 113 I HN 0.230 nan 8.210 nan 0.000 0.455 114 V N 4.758 124.788 119.914 0.193 0.000 2.444 114 V HA 0.574 4.695 4.120 0.002 0.000 0.294 114 V C 0.431 176.534 176.094 0.016 0.000 1.022 114 V CA -0.934 61.402 62.300 0.060 0.000 0.850 114 V CB 1.705 33.498 31.823 -0.051 0.000 0.992 114 V HN 0.880 nan 8.190 nan 0.000 0.426 115 A N 3.742 126.578 122.820 0.027 0.000 2.451 115 A HA 0.455 4.776 4.320 0.002 0.000 0.266 115 A C 0.195 177.757 177.584 -0.036 0.000 1.119 115 A CA -0.030 52.064 52.037 0.095 0.000 0.786 115 A CB 0.079 19.149 19.000 0.117 0.000 1.061 115 A HN 0.886 nan 8.150 nan 0.000 0.503 116 E N 3.246 123.444 120.200 -0.003 0.000 2.101 116 E HA 0.427 4.778 4.350 0.002 0.000 0.260 116 E C 0.451 177.069 176.600 0.030 0.000 0.897 116 E CA -0.527 55.803 56.400 -0.116 0.000 0.744 116 E CB 0.794 30.403 29.700 -0.152 0.000 1.140 116 E HN 0.820 nan 8.360 nan 0.000 0.419 117 G N 3.316 112.123 108.800 0.012 0.000 2.432 117 G HA2 0.062 4.023 3.960 0.002 0.000 0.239 117 G HA3 0.062 4.023 3.960 0.002 0.000 0.239 117 G C -1.157 173.695 174.900 -0.080 0.000 1.291 117 G CA 0.190 45.340 45.100 0.084 0.000 0.863 117 G HN 0.533 nan 8.290 nan 0.000 0.560 118 Y N 0.170 120.364 120.300 -0.176 0.000 2.421 118 Y HA 0.440 4.991 4.550 0.001 0.000 0.339 118 Y C -0.362 175.314 175.900 -0.374 0.000 0.996 118 Y CA -0.795 57.108 58.100 -0.328 0.000 1.046 118 Y CB 2.372 40.666 38.460 -0.277 0.000 1.226 118 Y HN 0.711 nan 8.280 nan 0.000 0.445 119 C N 7.680 126.760 119.300 -0.366 0.000 2.344 119 C HA 0.621 5.083 4.460 0.002 0.000 0.326 119 C C -0.638 174.212 174.990 -0.234 0.000 1.201 119 C CA -0.762 58.077 59.018 -0.297 0.000 1.410 119 C CB -1.227 26.395 27.740 -0.197 0.000 2.070 119 C HN 0.750 nan 8.230 nan 0.000 0.445 120 I N 6.123 126.562 120.570 -0.218 0.000 2.301 120 I HA 0.330 4.501 4.170 0.002 0.000 0.292 120 I C 1.071 177.026 176.117 -0.270 0.000 1.046 120 I CA 0.216 61.382 61.300 -0.223 0.000 1.282 120 I CB 1.346 39.214 38.000 -0.220 0.000 1.409 120 I HN 0.857 nan 8.210 nan 0.000 0.484 121 A N 4.876 127.451 122.820 -0.408 0.000 2.470 121 A HA 0.169 4.490 4.320 0.002 0.000 0.251 121 A C 0.526 177.909 177.584 -0.336 0.000 1.245 121 A CA -0.058 51.715 52.037 -0.440 0.000 0.932 121 A CB -0.141 18.413 19.000 -0.744 0.000 1.037 121 A HN 0.643 nan 8.150 nan 0.000 0.522 122 N N 0.905 119.465 118.700 -0.234 0.000 2.511 122 N HA 0.293 5.034 4.740 0.002 0.000 0.249 122 N C -2.093 173.393 175.510 -0.040 0.000 0.971 122 N CA -2.257 50.776 53.050 -0.028 0.000 0.938 122 N CB 1.873 40.392 38.487 0.053 0.000 1.131 122 N HN -0.052 nan 8.380 nan 0.000 0.505 123 P HA -0.036 nan 4.420 nan 0.000 0.223 123 P C 0.007 177.294 177.300 -0.021 0.000 1.151 123 P CA 0.868 63.954 63.100 -0.023 0.000 0.787 123 P CB 0.382 32.082 31.700 0.000 0.000 0.788 124 D N 0.049 120.448 120.400 -0.002 0.000 2.889 124 D HA 0.096 4.738 4.640 0.002 0.000 0.243 124 D C -0.173 176.121 176.300 -0.011 0.000 1.270 124 D CA -0.445 53.554 54.000 -0.001 0.000 0.838 124 D CB -0.766 40.044 40.800 0.017 0.000 1.040 124 D HN 0.162 nan 8.370 nan 0.000 0.480 125 C N -1.889 117.390 119.300 -0.035 0.000 2.848 125 C HA 0.563 5.025 4.460 0.002 0.000 0.317 125 C C 1.690 176.635 174.990 -0.075 0.000 1.260 125 C CA -1.046 57.945 59.018 -0.046 0.000 1.656 125 C CB 1.745 29.457 27.740 -0.046 0.000 2.174 125 C HN 0.166 nan 8.230 nan 0.000 0.479 126 K N 0.975 121.328 120.400 -0.078 0.000 2.026 126 K HA -0.046 4.275 4.320 0.002 0.000 0.208 126 K C 2.133 178.644 176.600 -0.150 0.000 1.048 126 K CA 2.015 58.245 56.287 -0.095 0.000 0.929 126 K CB -0.500 31.951 32.500 -0.082 0.000 0.713 126 K HN 0.862 nan 8.250 nan 0.000 0.439 127 A N 0.948 123.656 122.820 -0.187 0.000 1.940 127 A HA -0.155 4.166 4.320 0.002 0.000 0.219 127 A C 2.305 179.688 177.584 -0.335 0.000 1.176 127 A CA 1.956 53.815 52.037 -0.297 0.000 0.631 127 A CB -0.869 17.941 19.000 -0.317 0.000 0.814 127 A HN 0.494 nan 8.150 nan 0.000 0.446 128 A N -0.108 122.569 122.820 -0.239 0.000 1.883 128 A HA 0.108 4.429 4.320 0.002 0.000 0.217 128 A C 2.530 180.000 177.584 -0.190 0.000 1.186 128 A CA 2.304 54.216 52.037 -0.209 0.000 0.624 128 A CB -1.074 17.842 19.000 -0.140 0.000 0.822 128 A HN 1.079 nan 8.150 nan 0.000 0.444 129 A N -0.313 122.415 122.820 -0.153 0.000 1.858 129 A HA -0.031 4.290 4.320 0.002 0.000 0.216 129 A C 2.190 179.688 177.584 -0.143 0.000 1.190 129 A CA 1.515 53.481 52.037 -0.117 0.000 0.617 129 A CB -0.660 18.290 19.000 -0.083 0.000 0.827 129 A HN 0.468 nan 8.150 nan 0.000 0.443 130 L N -0.148 120.955 121.223 -0.200 0.000 2.083 130 L HA -0.126 4.215 4.340 0.002 0.000 0.209 130 L C 2.594 179.244 176.870 -0.368 0.000 1.083 130 L CA 1.764 56.477 54.840 -0.213 0.000 0.752 130 L CB -0.679 41.238 42.059 -0.238 0.000 0.899 130 L HN 0.651 nan 8.230 nan 0.000 0.433 131 T N -4.263 109.910 114.554 -0.636 0.000 3.144 131 T HA 0.081 4.432 4.350 0.002 0.000 0.249 131 T C 0.549 175.034 174.700 -0.358 0.000 1.089 131 T CA -0.295 61.233 62.100 -0.954 0.000 0.989 131 T CB -0.152 68.048 68.868 -1.113 0.000 0.992 131 T HN 0.352 nan 8.240 nan 0.000 0.540 132 E N 0.634 120.717 120.200 -0.194 0.000 2.269 132 E HA -0.180 4.171 4.350 0.002 0.000 0.223 132 E C 0.172 176.717 176.600 -0.091 0.000 1.244 132 E CA 0.019 56.368 56.400 -0.085 0.000 0.713 132 E CB -1.931 27.768 29.700 -0.001 0.000 1.178 132 E HN 0.843 nan 8.360 nan 0.000 0.370 133 A N 1.336 124.067 122.820 -0.148 0.000 2.388 133 A HA 0.167 4.488 4.320 0.002 0.000 0.257 133 A C 0.276 177.810 177.584 -0.083 0.000 1.095 133 A CA -0.294 51.660 52.037 -0.139 0.000 0.791 133 A CB 0.626 19.505 19.000 -0.202 0.000 1.029 133 A HN 0.207 nan 8.150 nan 0.000 0.489 134 D N 2.448 122.818 120.400 -0.050 0.000 2.455 134 D HA 0.393 5.034 4.640 0.002 0.000 0.234 134 D C 0.830 177.114 176.300 -0.026 0.000 1.224 134 D CA 0.694 54.691 54.000 -0.006 0.000 0.999 134 D CB 0.390 41.225 40.800 0.059 0.000 1.072 134 D HN 0.460 nan 8.370 nan 0.000 0.514 135 A N 3.238 126.033 122.820 -0.042 0.000 2.303 135 A HA 0.054 4.375 4.320 0.002 0.000 0.217 135 A C 1.040 178.611 177.584 -0.020 0.000 1.205 135 A CA -0.264 51.735 52.037 -0.065 0.000 0.875 135 A CB 0.291 19.235 19.000 -0.093 0.000 0.910 135 A HN 0.333 nan 8.150 nan 0.000 0.501 136 D N 1.081 121.488 120.400 0.012 0.000 2.619 136 D HA 0.393 5.034 4.640 0.002 0.000 0.224 136 D C -0.491 175.845 176.300 0.060 0.000 1.133 136 D CA 0.260 54.282 54.000 0.036 0.000 1.017 136 D CB -0.409 40.411 40.800 0.032 0.000 1.077 136 D HN 0.291 nan 8.370 nan 0.000 0.503 137 L N 1.798 123.065 121.223 0.073 0.000 2.334 137 L HA 0.415 4.756 4.340 0.002 0.000 0.275 137 L C 0.867 177.804 176.870 0.111 0.000 1.036 137 L CA -1.130 53.775 54.840 0.108 0.000 0.807 137 L CB 1.218 43.362 42.059 0.142 0.000 1.231 137 L HN 0.066 nan 8.230 nan 0.000 0.438 138 N N 1.236 119.998 118.700 0.103 0.000 2.444 138 N HA 0.127 4.868 4.740 0.002 0.000 0.255 138 N C 0.987 176.563 175.510 0.110 0.000 1.255 138 N CA -0.330 52.775 53.050 0.092 0.000 0.933 138 N CB 0.773 39.300 38.487 0.066 0.000 1.143 138 N HN 0.641 nan 8.380 nan 0.000 0.453 139 M N 0.766 120.426 119.600 0.099 0.000 2.113 139 M HA -0.240 4.241 4.480 0.002 0.000 0.255 139 M C 0.811 177.159 176.300 0.079 0.000 1.073 139 M CA 1.921 57.278 55.300 0.095 0.000 1.091 139 M CB -0.715 31.924 32.600 0.064 0.000 1.309 139 M HN 0.470 nan 8.290 nan 0.000 0.407 140 D N 0.248 120.680 120.400 0.053 0.000 2.117 140 D HA -0.147 4.494 4.640 0.002 0.000 0.197 140 D C 1.629 177.946 176.300 0.028 0.000 0.987 140 D CA 1.128 55.145 54.000 0.028 0.000 0.829 140 D CB -0.425 40.382 40.800 0.012 0.000 0.961 140 D HN 0.368 nan 8.370 nan 0.000 0.460 141 D N 0.414 120.848 120.400 0.056 0.000 2.104 141 D HA -0.110 4.531 4.640 0.002 0.000 0.194 141 D C 2.357 178.756 176.300 0.165 0.000 0.994 141 D CA 0.545 54.586 54.000 0.068 0.000 0.830 141 D CB -0.199 40.693 40.800 0.153 0.000 0.959 141 D HN 0.282 nan 8.370 nan 0.000 0.452 142 I N 0.684 121.390 120.570 0.227 0.000 2.179 142 I HA -0.222 3.949 4.170 0.002 0.000 0.242 142 I C 2.519 178.766 176.117 0.216 0.000 1.088 142 I CA 0.582 62.069 61.300 0.312 0.000 1.357 142 I CB -0.197 37.962 38.000 0.266 0.000 1.051 142 I HN -0.134 nan 8.210 nan 0.000 0.409 143 V N 1.144 121.120 119.914 0.103 0.000 2.392 143 V HA -0.322 3.799 4.120 0.002 0.000 0.249 143 V C 2.688 178.756 176.094 -0.044 0.000 1.059 143 V CA 2.011 64.318 62.300 0.012 0.000 1.051 143 V CB -1.117 30.706 31.823 -0.000 0.000 0.658 143 V HN 0.511 nan 8.190 nan 0.000 0.455 144 A N -1.161 121.631 122.820 -0.047 0.000 1.898 144 A HA -0.199 4.122 4.320 0.002 0.000 0.216 144 A C 2.068 179.565 177.584 -0.146 0.000 1.181 144 A CA 1.642 53.602 52.037 -0.129 0.000 0.620 144 A CB -0.710 18.172 19.000 -0.196 0.000 0.819 144 A HN 0.532 nan 8.150 nan 0.000 0.442 145 Y N 0.067 120.369 120.300 0.003 0.000 2.224 145 Y HA -0.121 4.429 4.550 0.002 0.000 0.289 145 Y C 2.909 178.724 175.900 -0.143 0.000 1.146 145 Y CA 0.758 58.891 58.100 0.055 0.000 1.182 145 Y CB -0.657 37.940 38.460 0.228 0.000 0.983 145 Y HN 0.334 nan 8.280 nan 0.000 0.524 146 A N 0.254 122.882 122.820 -0.319 0.000 1.902 146 A HA -0.211 4.110 4.320 0.002 0.000 0.217 146 A C 2.318 179.636 177.584 -0.444 0.000 1.181 146 A CA 1.728 53.189 52.037 -0.961 0.000 0.623 146 A CB -0.531 18.006 19.000 -0.771 0.000 0.818 146 A HN 0.399 nan 8.150 nan 0.000 0.443 147 R N -0.645 119.717 120.500 -0.230 0.000 2.092 147 R HA -0.066 4.275 4.340 0.002 0.000 0.231 147 R C 2.035 178.278 176.300 -0.095 0.000 1.119 147 R CA 1.315 57.331 56.100 -0.140 0.000 0.970 147 R CB -0.602 29.637 30.300 -0.102 0.000 0.864 147 R HN 0.419 nan 8.270 nan 0.000 0.440 148 V N 0.489 120.364 119.914 -0.066 0.000 2.255 148 V HA -0.290 3.831 4.120 0.002 0.000 0.247 148 V C 2.460 178.564 176.094 0.017 0.000 1.051 148 V CA 2.196 64.494 62.300 -0.003 0.000 1.018 148 V CB -0.624 31.237 31.823 0.062 0.000 0.641 148 V HN 0.367 nan 8.190 nan 0.000 0.445 149 S N -0.474 115.240 115.700 0.023 0.000 2.370 149 S HA -0.295 4.176 4.470 0.002 0.000 0.226 149 S C 2.058 176.660 174.600 0.004 0.000 1.033 149 S CA 2.216 60.454 58.200 0.063 0.000 1.011 149 S CB -0.275 63.020 63.200 0.159 0.000 0.852 149 S HN 0.683 nan 8.310 nan 0.000 0.457 150 E N 0.584 120.749 120.200 -0.058 0.000 2.106 150 E HA -0.061 4.290 4.350 0.002 0.000 0.192 150 E C 1.923 178.506 176.600 -0.027 0.000 0.984 150 E CA 1.051 57.423 56.400 -0.046 0.000 0.806 150 E CB -0.524 29.132 29.700 -0.074 0.000 0.750 150 E HN 0.510 nan 8.360 nan 0.000 0.458 151 L N 0.118 121.324 121.223 -0.028 0.000 2.046 151 L HA -0.058 4.283 4.340 0.002 0.000 0.208 151 L C 1.810 178.675 176.870 -0.008 0.000 1.077 151 L CA 1.697 56.526 54.840 -0.018 0.000 0.747 151 L CB -0.312 41.735 42.059 -0.020 0.000 0.896 151 L HN 0.240 nan 8.230 nan 0.000 0.432 152 L N -0.318 120.905 121.223 0.001 0.000 2.552 152 L HA 0.008 4.349 4.340 0.002 0.000 0.227 152 L C 0.678 177.550 176.870 0.004 0.000 1.146 152 L CA 0.051 54.894 54.840 0.004 0.000 0.858 152 L CB -0.447 41.620 42.059 0.014 0.000 0.969 152 L HN 0.400 nan 8.230 nan 0.000 0.451 153 Q N 0.393 120.194 119.800 0.002 0.000 2.453 153 Q HA -0.198 4.143 4.340 0.002 0.000 0.294 153 Q C -0.156 175.847 176.000 0.005 0.000 1.295 153 Q CA 0.770 56.574 55.803 0.002 0.000 0.853 153 Q CB -2.137 26.600 28.738 -0.001 0.000 1.193 153 Q HN 0.510 nan 8.270 nan 0.000 0.461 154 L N 0.535 121.768 121.223 0.017 0.000 2.490 154 L HA -0.013 4.328 4.340 0.002 0.000 0.274 154 L C -0.805 176.062 176.870 -0.005 0.000 1.201 154 L CA -1.197 53.651 54.840 0.013 0.000 0.869 154 L CB -0.047 42.040 42.059 0.047 0.000 1.123 154 L HN -0.059 nan 8.230 nan 0.000 0.484 155 P HA -0.045 nan 4.420 nan 0.000 0.218 155 P C 0.010 177.252 177.300 -0.097 0.000 1.149 155 P CA 1.308 64.363 63.100 -0.075 0.000 0.817 155 P CB 0.314 31.942 31.700 -0.120 0.000 0.785 156 I N -1.909 118.571 120.570 -0.151 0.000 2.545 156 I HA 0.332 4.503 4.170 0.002 0.000 0.292 156 I C -0.855 175.248 176.117 -0.024 0.000 1.040 156 I CA -1.117 60.065 61.300 -0.197 0.000 1.068 156 I CB 2.188 39.819 38.000 -0.615 0.000 1.251 156 I HN -0.267 nan 8.210 nan 0.000 0.424 157 F N 7.165 127.069 119.950 -0.077 0.000 2.427 157 F HA 0.436 4.964 4.527 0.001 0.000 0.348 157 F C -1.371 174.427 175.800 -0.003 0.000 1.125 157 F CA -0.682 57.302 58.000 -0.026 0.000 0.989 157 F CB 0.932 39.950 39.000 0.031 0.000 1.165 157 F HN 0.312 nan 8.300 nan 0.000 0.442 158 Y N 7.945 127.764 120.300 -0.803 0.000 2.402 158 Y HA 0.518 5.069 4.550 0.002 0.000 0.332 158 Y C -1.577 173.800 175.900 -0.871 0.000 0.960 158 Y CA -1.552 56.112 58.100 -0.728 0.000 1.228 158 Y CB 0.996 38.797 38.460 -1.099 0.000 1.120 158 Y HN 0.595 nan 8.280 nan 0.000 0.491 159 L N 6.418 127.512 121.223 -0.216 0.000 2.278 159 L HA 0.405 4.746 4.340 0.002 0.000 0.287 159 L C -0.855 176.018 176.870 0.004 0.000 1.072 159 L CA -0.188 54.596 54.840 -0.094 0.000 0.819 159 L CB 0.667 42.885 42.059 0.265 0.000 1.176 159 L HN 0.703 nan 8.230 nan 0.000 0.435 160 E N 3.731 123.865 120.200 -0.110 0.000 2.185 160 E HA 0.277 4.628 4.350 0.002 0.000 0.261 160 E C -1.121 175.348 176.600 -0.218 0.000 0.879 160 E CA -0.074 56.300 56.400 -0.043 0.000 0.756 160 E CB 0.743 30.458 29.700 0.024 0.000 1.152 160 E HN 0.549 nan 8.360 nan 0.000 0.416 161 Y N 3.170 123.413 120.300 -0.095 0.000 2.481 161 Y HA 0.257 4.809 4.550 0.002 0.000 0.247 161 Y C 1.622 177.500 175.900 -0.037 0.000 1.151 161 Y CA 0.475 58.554 58.100 -0.035 0.000 1.238 161 Y CB 0.525 39.000 38.460 0.025 0.000 1.179 161 Y HN 0.725 nan 8.280 nan 0.000 0.524 162 S N 0.253 115.993 115.700 0.067 0.000 4.157 162 S HA -0.333 4.138 4.470 0.002 0.000 0.552 162 S C 1.727 176.358 174.600 0.051 0.000 1.867 162 S CA 1.834 60.059 58.200 0.042 0.000 4.248 162 S CB -1.573 61.631 63.200 0.007 0.000 0.222 162 S HN 0.687 nan 8.310 nan 0.000 0.457 163 G N 1.850 110.681 108.800 0.053 0.000 3.088 163 G HA2 0.445 4.406 3.960 0.002 0.000 0.217 163 G HA3 0.445 4.406 3.960 0.002 0.000 0.217 163 G C 0.328 175.262 174.900 0.056 0.000 1.159 163 G CA 0.947 46.077 45.100 0.050 0.000 0.760 163 G HN 1.473 nan 8.290 nan 0.000 0.550 164 V N -2.445 117.518 119.914 0.081 0.000 3.046 164 V HA 0.690 4.812 4.120 0.002 0.000 0.316 164 V C -0.202 175.924 176.094 0.054 0.000 1.104 164 V CA -1.608 60.736 62.300 0.073 0.000 1.006 164 V CB 1.916 33.793 31.823 0.090 0.000 1.058 164 V HN -0.035 nan 8.190 nan 0.000 0.440 165 L N 3.065 124.291 121.223 0.006 0.000 2.361 165 L HA 0.567 4.908 4.340 0.002 0.000 0.278 165 L C 1.151 177.925 176.870 -0.159 0.000 1.113 165 L CA 0.465 55.278 54.840 -0.046 0.000 0.849 165 L CB 0.547 42.604 42.059 -0.003 0.000 1.155 165 L HN 1.030 nan 8.230 nan 0.000 0.452 166 G N 1.464 110.032 108.800 -0.388 0.000 2.507 166 G HA2 0.070 4.031 3.960 0.002 0.000 0.271 166 G HA3 0.070 4.031 3.960 0.002 0.000 0.271 166 G C -0.450 174.269 174.900 -0.303 0.000 1.189 166 G CA -0.524 43.902 45.100 -1.123 0.000 0.859 166 G HN 0.637 nan 8.290 nan 0.000 0.542 167 D N 0.689 120.954 120.400 -0.225 0.000 2.502 167 D HA -0.103 4.538 4.640 0.002 0.000 0.249 167 D C 1.514 177.770 176.300 -0.073 0.000 1.188 167 D CA -0.315 53.651 54.000 -0.056 0.000 0.890 167 D CB 0.555 41.367 40.800 0.022 0.000 1.140 167 D HN 0.142 nan 8.370 nan 0.000 0.505 168 I N 4.542 125.014 120.570 -0.163 0.000 2.315 168 I HA -0.286 3.885 4.170 0.002 0.000 0.251 168 I C 2.170 178.150 176.117 -0.227 0.000 1.125 168 I CA 2.523 63.624 61.300 -0.331 0.000 1.392 168 I CB -0.291 37.448 38.000 -0.435 0.000 1.065 168 I HN 0.585 nan 8.210 nan 0.000 0.424 169 E N 0.509 120.620 120.200 -0.148 0.000 2.106 169 E HA -0.105 4.246 4.350 0.002 0.000 0.192 169 E C 2.275 178.818 176.600 -0.095 0.000 0.984 169 E CA 1.310 57.625 56.400 -0.142 0.000 0.806 169 E CB -1.252 28.401 29.700 -0.079 0.000 0.750 169 E HN 0.721 nan 8.360 nan 0.000 0.458 170 A N 0.461 123.277 122.820 -0.005 0.000 1.930 170 A HA 0.055 4.376 4.320 0.002 0.000 0.217 170 A C 2.709 180.357 177.584 0.106 0.000 1.175 170 A CA 1.669 53.760 52.037 0.090 0.000 0.627 170 A CB -0.443 18.685 19.000 0.214 0.000 0.815 170 A HN 0.462 nan 8.150 nan 0.000 0.443 171 V N 0.475 120.431 119.914 0.070 0.000 2.295 171 V HA -0.293 3.828 4.120 0.002 0.000 0.246 171 V C 2.507 178.578 176.094 -0.038 0.000 1.049 171 V CA 2.410 64.760 62.300 0.083 0.000 1.024 171 V CB -0.797 31.036 31.823 0.017 0.000 0.648 171 V HN 0.712 nan 8.190 nan 0.000 0.447 172 K N 0.306 120.527 120.400 -0.300 0.000 2.032 172 K HA -0.214 4.107 4.320 0.002 0.000 0.209 172 K C 2.267 178.755 176.600 -0.186 0.000 1.048 172 K CA 1.626 57.607 56.287 -0.510 0.000 0.927 172 K CB -0.147 31.836 32.500 -0.862 0.000 0.712 172 K HN 0.332 nan 8.250 nan 0.000 0.441 173 K N -0.184 120.146 120.400 -0.116 0.000 2.155 173 K HA -0.056 4.265 4.320 0.002 0.000 0.203 173 K C 2.088 178.678 176.600 -0.016 0.000 1.052 173 K CA 1.444 57.699 56.287 -0.054 0.000 0.948 173 K CB -0.011 32.471 32.500 -0.030 0.000 0.728 173 K HN 0.258 nan 8.250 nan 0.000 0.448 174 T N 1.490 116.061 114.554 0.028 0.000 2.708 174 T HA -0.158 4.193 4.350 0.002 0.000 0.266 174 T C 1.837 176.552 174.700 0.025 0.000 1.037 174 T CA 1.617 63.745 62.100 0.048 0.000 1.146 174 T CB -0.099 68.882 68.868 0.188 0.000 0.865 174 T HN 0.123 nan 8.240 nan 0.000 0.435 175 K N 2.031 122.463 120.400 0.053 0.000 2.063 175 K HA 0.031 4.352 4.320 0.002 0.000 0.208 175 K C 2.222 178.833 176.600 0.018 0.000 1.048 175 K CA 1.574 57.895 56.287 0.057 0.000 0.928 175 K CB -0.855 31.698 32.500 0.088 0.000 0.713 175 K HN 0.242 nan 8.250 nan 0.000 0.442 176 A N 0.214 123.032 122.820 -0.003 0.000 2.032 176 A HA -0.133 4.188 4.320 0.002 0.000 0.221 176 A C 2.026 179.596 177.584 -0.023 0.000 1.165 176 A CA 2.008 54.037 52.037 -0.013 0.000 0.645 176 A CB -0.792 18.193 19.000 -0.026 0.000 0.807 176 A HN 0.369 nan 8.150 nan 0.000 0.453 177 V N -3.535 116.357 119.914 -0.038 0.000 3.621 177 V HA 0.441 4.562 4.120 0.002 0.000 0.285 177 V C 0.364 176.420 176.094 -0.063 0.000 1.346 177 V CA -0.151 62.115 62.300 -0.056 0.000 1.104 177 V CB -0.656 31.120 31.823 -0.078 0.000 0.913 177 V HN 0.278 nan 8.190 nan 0.000 0.432 178 L N 0.483 121.679 121.223 -0.044 0.000 2.325 178 L HA 0.668 5.009 4.340 0.002 0.000 0.278 178 L C 0.625 177.492 176.870 -0.004 0.000 1.023 178 L CA -0.115 54.705 54.840 -0.033 0.000 0.811 178 L CB 1.880 43.933 42.059 -0.010 0.000 1.249 178 L HN 0.096 nan 8.230 nan 0.000 0.431 179 E N -0.247 119.951 120.200 -0.003 0.000 3.590 179 E HA 0.012 4.364 4.350 0.002 0.000 0.223 179 E C 1.406 178.012 176.600 0.010 0.000 1.195 179 E CA 0.185 56.588 56.400 0.005 0.000 1.670 179 E CB 0.265 29.964 29.700 -0.001 0.000 1.578 179 E HN 0.573 nan 8.360 nan 0.000 0.763 180 T N 0.748 115.304 114.554 0.004 0.000 2.821 180 T HA 0.044 4.395 4.350 0.002 0.000 0.267 180 T C 0.872 175.579 174.700 0.013 0.000 1.046 180 T CA 0.809 62.912 62.100 0.005 0.000 1.139 180 T CB -0.089 68.779 68.868 -0.000 0.000 0.871 180 T HN -0.074 nan 8.240 nan 0.000 0.454 181 S N 1.841 117.554 115.700 0.022 0.000 2.481 181 S HA 0.244 4.715 4.470 0.002 0.000 0.276 181 S C 0.208 174.857 174.600 0.080 0.000 1.247 181 S CA -0.314 57.917 58.200 0.051 0.000 1.053 181 S CB 0.748 63.988 63.200 0.067 0.000 0.925 181 S HN 0.264 nan 8.310 nan 0.000 0.491 182 T N 4.420 119.029 114.554 0.091 0.000 2.794 182 T HA 0.200 4.551 4.350 0.002 0.000 0.296 182 T C -0.094 174.765 174.700 0.265 0.000 0.949 182 T CA -0.327 61.864 62.100 0.153 0.000 1.101 182 T CB 0.279 69.248 68.868 0.168 0.000 0.905 182 T HN 0.368 nan 8.240 nan 0.000 0.516 183 L N 5.513 126.885 121.223 0.249 0.000 2.283 183 L HA 0.493 4.835 4.340 0.002 0.000 0.287 183 L C -1.263 175.783 176.870 0.293 0.000 1.073 183 L CA -0.246 54.772 54.840 0.297 0.000 0.822 183 L CB -0.537 41.670 42.059 0.247 0.000 1.186 183 L HN 0.400 nan 8.230 nan 0.000 0.436 184 F N 5.496 125.406 119.950 -0.067 0.000 2.420 184 F HA 0.364 4.892 4.527 0.002 0.000 0.342 184 F C -0.394 175.231 175.800 -0.292 0.000 1.113 184 F CA -0.346 57.493 58.000 -0.268 0.000 1.059 184 F CB 1.102 39.738 39.000 -0.606 0.000 1.128 184 F HN 0.446 nan 8.300 nan 0.000 0.475 185 Y N 1.947 122.148 120.300 -0.165 0.000 2.364 185 Y HA 0.740 5.291 4.550 0.002 0.000 0.340 185 Y C -0.367 175.445 175.900 -0.148 0.000 0.975 185 Y CA -0.907 57.149 58.100 -0.073 0.000 1.089 185 Y CB 1.739 40.256 38.460 0.095 0.000 1.192 185 Y HN 0.638 nan 8.280 nan 0.000 0.454 186 G N 2.011 110.250 108.800 -0.935 0.000 2.662 186 G HA2 0.578 4.539 3.960 0.002 0.000 0.302 186 G HA3 0.578 4.539 3.960 0.002 0.000 0.302 186 G C -0.939 173.474 174.900 -0.812 0.000 1.389 186 G CA -0.684 44.057 45.100 -0.598 0.000 0.998 186 G HN 1.320 nan 8.290 nan 0.000 0.502 187 G N -0.750 107.784 108.800 -0.444 0.000 1.968 187 G HA2 0.520 4.481 3.960 0.002 0.000 0.183 187 G HA3 0.520 4.481 3.960 0.002 0.000 0.183 187 G C 0.661 175.542 174.900 -0.032 0.000 1.665 187 G CA 0.797 45.805 45.100 -0.152 0.000 1.015 187 G HN 2.267 nan 8.290 nan 0.000 0.624 188 G N 0.653 109.449 108.800 -0.007 0.000 2.168 188 G HA2 -0.192 3.769 3.960 0.002 0.000 0.263 188 G HA3 -0.192 3.769 3.960 0.002 0.000 0.263 188 G C 0.497 175.379 174.900 -0.030 0.000 0.977 188 G CA 0.468 45.564 45.100 -0.007 0.000 0.659 188 G HN 1.348 nan 8.290 nan 0.000 0.533 189 I N 0.762 121.312 120.570 -0.034 0.000 2.421 189 I HA 0.478 4.649 4.170 0.002 0.000 0.291 189 I C 1.214 177.338 176.117 0.012 0.000 1.089 189 I CA 1.076 62.356 61.300 -0.033 0.000 1.354 189 I CB 0.117 38.095 38.000 -0.037 0.000 1.413 189 I HN 0.351 nan 8.210 nan 0.000 0.513 190 K N 4.508 124.918 120.400 0.018 0.000 2.450 190 K HA 0.238 4.559 4.320 0.002 0.000 0.206 190 K C 0.074 176.692 176.600 0.030 0.000 1.148 190 K CA 0.485 56.791 56.287 0.033 0.000 1.014 190 K CB 0.132 32.651 32.500 0.032 0.000 0.966 190 K HN 0.770 nan 8.250 nan 0.000 0.566 191 D N -3.960 116.456 120.400 0.026 0.000 2.615 191 D HA 0.541 5.182 4.640 0.002 0.000 0.267 191 D C 0.896 177.209 176.300 0.023 0.000 1.236 191 D CA -0.027 53.986 54.000 0.021 0.000 0.839 191 D CB 1.164 41.975 40.800 0.018 0.000 1.380 191 D HN -0.033 nan 8.370 nan 0.000 0.433 192 A N -0.138 122.691 122.820 0.014 0.000 1.908 192 A HA 0.025 4.346 4.320 0.002 0.000 0.218 192 A C 2.173 179.765 177.584 0.014 0.000 1.181 192 A CA 2.689 54.731 52.037 0.009 0.000 0.627 192 A CB -1.643 17.354 19.000 -0.004 0.000 0.818 192 A HN 0.755 nan 8.150 nan 0.000 0.445 193 E N -1.236 118.973 120.200 0.016 0.000 2.051 193 E HA -0.199 4.152 4.350 0.002 0.000 0.192 193 E C 2.172 178.796 176.600 0.041 0.000 0.991 193 E CA 2.070 58.481 56.400 0.019 0.000 0.799 193 E CB -1.539 28.171 29.700 0.017 0.000 0.748 193 E HN 0.619 nan 8.360 nan 0.000 0.449 194 T N -0.894 113.695 114.554 0.058 0.000 2.857 194 T HA 0.144 4.496 4.350 0.002 0.000 0.266 194 T C 2.251 177.035 174.700 0.139 0.000 1.048 194 T CA 2.017 64.185 62.100 0.114 0.000 1.139 194 T CB -0.529 68.385 68.868 0.076 0.000 0.874 194 T HN 0.530 nan 8.240 nan 0.000 0.455 195 A N 1.539 124.401 122.820 0.069 0.000 1.883 195 A HA -0.129 4.192 4.320 0.002 0.000 0.217 195 A C 2.315 179.937 177.584 0.063 0.000 1.186 195 A CA 2.244 54.317 52.037 0.060 0.000 0.624 195 A CB -0.759 18.266 19.000 0.042 0.000 0.822 195 A HN 0.614 nan 8.150 nan 0.000 0.444 196 K N -0.561 119.860 120.400 0.034 0.000 2.147 196 K HA -0.214 4.107 4.320 0.002 0.000 0.205 196 K C 2.306 178.891 176.600 -0.025 0.000 1.049 196 K CA 1.576 57.861 56.287 -0.003 0.000 0.936 196 K CB -0.184 32.307 32.500 -0.015 0.000 0.722 196 K HN 0.679 nan 8.250 nan 0.000 0.446 197 Q N -0.475 119.328 119.800 0.005 0.000 2.050 197 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 197 Q C 1.606 177.500 176.000 -0.177 0.000 0.980 197 Q CA 1.668 57.425 55.803 -0.077 0.000 0.840 197 Q CB -0.161 28.552 28.738 -0.042 0.000 0.898 197 Q HN 0.407 nan 8.270 nan 0.000 0.424 198 Y N -0.132 120.079 120.300 -0.148 0.000 2.373 198 Y HA -0.020 4.531 4.550 0.002 0.000 0.293 198 Y C 2.311 178.118 175.900 -0.154 0.000 1.129 198 Y CA 0.933 58.911 58.100 -0.204 0.000 1.226 198 Y CB -0.379 37.887 38.460 -0.323 0.000 1.000 198 Y HN 0.288 nan 8.280 nan 0.000 0.549 199 A N -0.096 122.721 122.820 -0.005 0.000 2.070 199 A HA -0.220 4.101 4.320 0.002 0.000 0.220 199 A C 2.133 179.643 177.584 -0.123 0.000 1.159 199 A CA 1.523 53.534 52.037 -0.044 0.000 0.656 199 A CB -0.639 18.342 19.000 -0.032 0.000 0.800 199 A HN 0.542 nan 8.150 nan 0.000 0.453 200 E N -0.997 119.058 120.200 -0.241 0.000 2.118 200 E HA -0.258 4.093 4.350 0.002 0.000 0.195 200 E C 1.491 177.806 176.600 -0.476 0.000 0.992 200 E CA 1.749 57.899 56.400 -0.416 0.000 0.804 200 E CB -0.081 29.240 29.700 -0.632 0.000 0.741 200 E HN 0.896 nan 8.360 nan 0.000 0.458 201 H N -1.085 117.939 119.070 -0.076 0.000 2.501 201 H HA 0.374 4.931 4.556 0.002 0.000 0.281 201 H C 0.311 175.637 175.328 -0.002 0.000 0.988 201 H CA 0.113 56.131 56.048 -0.050 0.000 1.232 201 H CB 0.410 30.121 29.762 -0.085 0.000 1.455 201 H HN 0.088 nan 8.280 nan 0.000 0.501 202 A N 1.247 124.132 122.820 0.109 0.000 2.425 202 A HA 0.004 4.325 4.320 0.002 0.000 0.249 202 A C 0.544 178.156 177.584 0.048 0.000 1.084 202 A CA -0.252 51.852 52.037 0.111 0.000 0.781 202 A CB 0.283 19.369 19.000 0.143 0.000 1.019 202 A HN 0.343 nan 8.150 nan 0.000 0.490 203 D N 0.558 120.986 120.400 0.047 0.000 2.117 203 D HA -0.021 4.620 4.640 0.002 0.000 0.198 203 D C 0.222 176.478 176.300 -0.073 0.000 0.982 203 D CA 1.608 55.612 54.000 0.006 0.000 0.828 203 D CB -0.005 40.819 40.800 0.039 0.000 0.967 203 D HN 0.246 nan 8.370 nan 0.000 0.464 204 V N 1.710 121.512 119.914 -0.186 0.000 2.577 204 V HA 0.311 4.432 4.120 0.002 0.000 0.303 204 V C -0.102 175.796 176.094 -0.327 0.000 1.042 204 V CA -1.058 61.010 62.300 -0.387 0.000 0.872 204 V CB 2.142 33.355 31.823 -1.015 0.000 0.998 204 V HN -0.013 nan 8.190 nan 0.000 0.423 205 I N 2.774 123.188 120.570 -0.260 0.000 2.392 205 I HA 0.802 4.973 4.170 0.002 0.000 0.295 205 I C -0.519 175.371 176.117 -0.377 0.000 0.985 205 I CA -0.482 60.702 61.300 -0.195 0.000 1.221 205 I CB 1.796 39.742 38.000 -0.090 0.000 1.366 205 I HN 0.263 nan 8.210 nan 0.000 0.467 206 V N 6.596 126.343 119.914 -0.278 0.000 2.370 206 V HA 0.435 4.556 4.120 0.002 0.000 0.283 206 V C 0.010 175.990 176.094 -0.190 0.000 1.023 206 V CA -0.621 61.528 62.300 -0.253 0.000 0.857 206 V CB 1.467 33.224 31.823 -0.110 0.000 0.985 206 V HN 0.626 nan 8.190 nan 0.000 0.443 207 V N 4.633 124.407 119.914 -0.233 0.000 2.384 207 V HA 0.767 4.888 4.120 0.002 0.000 0.287 207 V C 0.704 176.895 176.094 0.162 0.000 1.020 207 V CA 0.475 62.752 62.300 -0.039 0.000 0.850 207 V CB 1.033 32.824 31.823 -0.054 0.000 0.987 207 V HN 0.966 nan 8.190 nan 0.000 0.436 208 G N 2.654 111.552 108.800 0.164 0.000 2.477 208 G HA2 0.077 4.038 3.960 0.002 0.000 0.197 208 G HA3 0.077 4.038 3.960 0.002 0.000 0.197 208 G C 0.749 175.799 174.900 0.250 0.000 1.860 208 G CA 0.015 45.245 45.100 0.218 0.000 0.714 208 G HN 0.498 nan 8.290 nan 0.000 0.782 209 N N 1.614 120.452 118.700 0.230 0.000 2.453 209 N HA -0.025 4.716 4.740 0.002 0.000 0.183 209 N C 2.154 177.816 175.510 0.253 0.000 1.041 209 N CA 0.950 54.181 53.050 0.301 0.000 0.900 209 N CB -0.145 38.449 38.487 0.179 0.000 0.961 209 N HN 0.336 nan 8.380 nan 0.000 0.443 210 A N 0.477 123.390 122.820 0.155 0.000 2.024 210 A HA -0.092 4.229 4.320 0.002 0.000 0.220 210 A C 2.368 179.985 177.584 0.055 0.000 1.164 210 A CA 0.987 53.084 52.037 0.100 0.000 0.643 210 A CB -0.581 18.466 19.000 0.078 0.000 0.806 210 A HN 0.113 nan 8.150 nan 0.000 0.451 211 V N -1.586 118.324 119.914 -0.007 0.000 2.490 211 V HA -0.274 3.847 4.120 0.002 0.000 0.250 211 V C 2.119 178.114 176.094 -0.165 0.000 1.061 211 V CA 1.912 64.092 62.300 -0.201 0.000 1.064 211 V CB -0.950 30.622 31.823 -0.418 0.000 0.670 211 V HN 0.746 nan 8.190 nan 0.000 0.461 212 Y N -0.403 119.952 120.300 0.090 0.000 2.500 212 Y HA 0.106 4.657 4.550 0.002 0.000 0.270 212 Y C 2.298 178.238 175.900 0.066 0.000 1.134 212 Y CA 0.381 58.527 58.100 0.076 0.000 1.293 212 Y CB 0.090 38.581 38.460 0.052 0.000 1.063 212 Y HN 0.311 nan 8.280 nan 0.000 0.534 213 E N -0.555 119.754 120.200 0.183 0.000 2.110 213 E HA -0.034 4.317 4.350 0.002 0.000 0.193 213 E C -0.033 176.625 176.600 0.096 0.000 0.950 213 E CA 0.678 57.155 56.400 0.128 0.000 0.840 213 E CB 0.547 30.311 29.700 0.108 0.000 0.809 213 E HN 0.005 nan 8.360 nan 0.000 0.465 214 D N -0.732 119.719 120.400 0.085 0.000 2.328 214 D HA 0.037 4.678 4.640 0.002 0.000 0.243 214 D C -0.388 175.954 176.300 0.070 0.000 1.324 214 D CA -0.370 53.675 54.000 0.076 0.000 0.966 214 D CB 0.246 41.076 40.800 0.050 0.000 1.324 214 D HN -0.068 nan 8.370 nan 0.000 0.549 215 F N 2.963 122.882 119.950 -0.052 0.000 2.069 215 F HA -0.190 4.338 4.527 0.002 0.000 0.298 215 F C 1.605 177.360 175.800 -0.075 0.000 1.113 215 F CA 1.712 59.651 58.000 -0.101 0.000 1.214 215 F CB 0.370 39.292 39.000 -0.130 0.000 0.978 215 F HN 0.263 nan 8.300 nan 0.000 0.474 216 D N -0.099 120.368 120.400 0.111 0.000 2.149 216 D HA -0.206 4.435 4.640 0.002 0.000 0.198 216 D C 2.334 178.589 176.300 -0.076 0.000 0.990 216 D CA 1.265 55.275 54.000 0.016 0.000 0.839 216 D CB -0.460 40.389 40.800 0.082 0.000 0.948 216 D HN 0.307 nan 8.370 nan 0.000 0.460 217 R N 0.530 121.004 120.500 -0.043 0.000 2.066 217 R HA -0.050 4.291 4.340 0.002 0.000 0.232 217 R C 2.191 178.460 176.300 -0.051 0.000 1.131 217 R CA 1.381 57.462 56.100 -0.032 0.000 0.955 217 R CB -0.146 30.153 30.300 -0.002 0.000 0.851 217 R HN 0.095 nan 8.270 nan 0.000 0.432 218 A N 0.907 123.672 122.820 -0.091 0.000 1.933 218 A HA -0.141 4.180 4.320 0.002 0.000 0.218 218 A C 2.139 179.706 177.584 -0.029 0.000 1.175 218 A CA 0.990 53.001 52.037 -0.044 0.000 0.628 218 A CB -0.614 18.335 19.000 -0.085 0.000 0.814 218 A HN 0.405 nan 8.150 nan 0.000 0.444 219 L N -0.364 120.692 121.223 -0.279 0.000 2.079 219 L HA -0.189 4.152 4.340 0.002 0.000 0.210 219 L C 2.075 178.907 176.870 -0.064 0.000 1.081 219 L CA 1.764 56.460 54.840 -0.241 0.000 0.752 219 L CB -0.357 41.450 42.059 -0.419 0.000 0.896 219 L HN 0.449 nan 8.230 nan 0.000 0.433 220 K N -0.777 119.585 120.400 -0.063 0.000 2.442 220 K HA -0.110 4.211 4.320 0.002 0.000 0.198 220 K C 1.769 178.345 176.600 -0.040 0.000 1.042 220 K CA 1.499 57.757 56.287 -0.048 0.000 0.958 220 K CB -0.249 32.231 32.500 -0.034 0.000 0.766 220 K HN 0.515 nan 8.250 nan 0.000 0.474 221 T N -1.232 113.322 114.554 -0.001 0.000 2.929 221 T HA -0.093 4.258 4.350 0.002 0.000 0.271 221 T C 2.040 176.675 174.700 -0.109 0.000 1.085 221 T CA 0.912 63.022 62.100 0.018 0.000 1.125 221 T CB -0.473 68.479 68.868 0.140 0.000 0.874 221 T HN -0.086 nan 8.240 nan 0.000 0.494 222 V N 2.280 121.981 119.914 -0.354 0.000 2.244 222 V HA -0.042 4.079 4.120 0.002 0.000 0.244 222 V C 3.283 179.230 176.094 -0.245 0.000 1.042 222 V CA 1.679 63.638 62.300 -0.568 0.000 1.006 222 V CB -1.524 29.976 31.823 -0.538 0.000 0.641 222 V HN 0.655 nan 8.190 nan 0.000 0.446 223 A N 0.046 122.771 122.820 -0.159 0.000 1.940 223 A HA -0.157 4.164 4.320 0.002 0.000 0.219 223 A C 2.399 179.940 177.584 -0.072 0.000 1.176 223 A CA 2.191 54.169 52.037 -0.099 0.000 0.631 223 A CB -0.833 18.123 19.000 -0.073 0.000 0.814 223 A HN 0.612 nan 8.150 nan 0.000 0.446 224 A N -1.025 121.759 122.820 -0.060 0.000 1.940 224 A HA 0.011 4.332 4.320 0.002 0.000 0.219 224 A C 2.106 179.672 177.584 -0.031 0.000 1.176 224 A CA 1.983 53.999 52.037 -0.035 0.000 0.631 224 A CB -0.523 18.468 19.000 -0.016 0.000 0.814 224 A HN 0.455 nan 8.150 nan 0.000 0.446 225 V N -1.327 118.568 119.914 -0.032 0.000 3.263 225 V HA 0.035 4.156 4.120 0.002 0.000 0.248 225 V C 1.918 177.990 176.094 -0.036 0.000 1.145 225 V CA 1.492 63.780 62.300 -0.020 0.000 1.107 225 V CB -0.077 31.760 31.823 0.024 0.000 0.797 225 V HN 0.494 nan 8.190 nan 0.000 0.467 226 K N -0.157 120.208 120.400 -0.060 0.000 2.360 226 K HA 0.449 4.770 4.320 0.002 0.000 0.196 226 K C 0.816 177.386 176.600 -0.050 0.000 1.049 226 K CA 0.599 56.851 56.287 -0.058 0.000 1.049 226 K CB 1.100 33.549 32.500 -0.085 0.000 0.881 226 K HN 0.445 nan 8.250 nan 0.000 0.542 227 G N 1.246 110.015 108.800 -0.050 0.000 2.730 227 G HA2 -0.152 3.809 3.960 0.002 0.000 0.686 227 G HA3 -0.152 3.809 3.960 0.002 0.000 0.686 227 G C -0.333 174.539 174.900 -0.047 0.000 1.343 227 G CA -0.420 44.655 45.100 -0.042 0.000 0.826 227 G HN 0.251 nan 8.290 nan 0.000 0.582 228 E N 0.000 120.177 120.200 -0.039 0.000 2.725 228 E HA 0.000 4.351 4.350 0.002 0.000 0.291 228 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 228 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 228 E HN 0.000 nan 8.360 nan 0.000 0.440