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 3oc6_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDTVIERHAD TAALVAAAGD RLVDAISSAI GERGQATIVL TGGGTGIGLL DATA SEQUENCE KRVRERSGEI DWSKVHIYWG DERFVPQDDD ERNDKQAREA LLDHIGIPPV DATA SEQUENCE NVHAMAASDG EFGDDLEAAA AGYAQLLSAN FDSSVPGFDV HLLGMGGEGH DATA SEQUENCE VNSLFPDTDA VRETERLVVG VSDSPKPPPR RITLTLPAVQ NSREVWLVVS DATA SEQUENCE GEAKADAVAA AVGGADPVDI PAAGAVGRER TVWLVDEAAA AKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.624 174.600 0.041 0.000 1.055 2 S CA 0.000 58.219 58.200 0.032 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 D N 2.819 123.245 120.400 0.043 0.000 2.341 3 D HA 0.392 5.012 4.640 -0.034 0.000 0.245 3 D C 0.066 176.410 176.300 0.072 0.000 1.106 3 D CA 0.443 54.471 54.000 0.048 0.000 0.905 3 D CB 1.254 42.076 40.800 0.037 0.000 1.202 3 D HN 0.417 nan 8.370 nan 0.000 0.426 4 T N 1.050 115.656 114.554 0.085 0.000 2.744 4 T HA 0.393 4.723 4.350 -0.034 0.000 0.291 4 T C -0.047 174.721 174.700 0.113 0.000 0.957 4 T CA -0.613 61.571 62.100 0.141 0.000 1.002 4 T CB 0.837 69.797 68.868 0.153 0.000 0.919 4 T HN -0.032 nan 8.240 nan 0.000 0.468 5 V N 5.339 125.328 119.914 0.125 0.000 2.398 5 V HA 0.497 4.597 4.120 -0.034 0.000 0.286 5 V C -0.071 176.092 176.094 0.115 0.000 1.026 5 V CA -0.802 61.540 62.300 0.069 0.000 0.868 5 V CB 1.330 33.157 31.823 0.007 0.000 0.982 5 V HN 0.795 nan 8.190 nan 0.000 0.443 6 I N 4.180 124.790 120.570 0.066 0.000 2.382 6 I HA 0.473 4.623 4.170 -0.034 0.000 0.286 6 I C -0.145 175.972 176.117 0.001 0.000 1.002 6 I CA -0.216 61.126 61.300 0.069 0.000 1.135 6 I CB 1.688 39.695 38.000 0.013 0.000 1.288 6 I HN 0.655 nan 8.210 nan 0.000 0.448 7 E N 7.077 127.276 120.200 -0.002 0.000 2.185 7 E HA 0.459 4.789 4.350 -0.034 0.000 0.261 7 E C -0.950 175.584 176.600 -0.109 0.000 0.879 7 E CA -0.792 55.561 56.400 -0.079 0.000 0.756 7 E CB 1.196 30.861 29.700 -0.059 0.000 1.152 7 E HN 0.492 nan 8.360 nan 0.000 0.416 8 R N 2.749 123.117 120.500 -0.219 0.000 2.428 8 R HA 0.446 4.766 4.340 -0.034 0.000 0.294 8 R C -0.369 175.661 176.300 -0.450 0.000 1.000 8 R CA -0.488 55.498 56.100 -0.190 0.000 0.960 8 R CB 1.076 31.302 30.300 -0.123 0.000 1.076 8 R HN 0.492 nan 8.270 nan 0.000 0.475 9 H N 0.033 119.105 119.070 0.002 0.000 2.865 9 H HA 0.279 4.815 4.556 -0.033 0.000 0.372 9 H C 0.258 175.589 175.328 0.005 0.000 1.173 9 H CA -0.514 55.534 56.048 0.001 0.000 1.147 9 H CB 2.291 32.054 29.762 0.002 0.000 1.805 9 H HN 0.719 nan 8.280 nan 0.000 0.553 10 A N 1.150 124.041 122.820 0.118 0.000 1.968 10 A HA -0.072 4.228 4.320 -0.034 0.000 0.217 10 A C 0.308 177.928 177.584 0.061 0.000 1.169 10 A CA 1.909 53.983 52.037 0.062 0.000 0.638 10 A CB -0.224 18.804 19.000 0.047 0.000 0.812 10 A HN 0.790 nan 8.150 nan 0.000 0.446 11 D N -5.542 114.903 120.400 0.075 0.000 2.692 11 D HA 0.242 4.862 4.640 -0.034 0.000 0.303 11 D C 0.408 176.739 176.300 0.052 0.000 1.278 11 D CA 0.197 54.229 54.000 0.054 0.000 0.852 11 D CB -0.182 40.641 40.800 0.037 0.000 1.375 11 D HN -0.179 nan 8.370 nan 0.000 0.453 12 T N -0.225 114.352 114.554 0.039 0.000 2.684 12 T HA -0.069 4.260 4.350 -0.034 0.000 0.267 12 T C 1.907 176.616 174.700 0.014 0.000 1.036 12 T CA 2.546 64.665 62.100 0.031 0.000 1.148 12 T CB -0.657 68.229 68.868 0.030 0.000 0.863 12 T HN 0.611 nan 8.240 nan 0.000 0.436 13 A N 1.673 124.500 122.820 0.012 0.000 1.873 13 A HA 0.000 4.300 4.320 -0.034 0.000 0.218 13 A C 2.675 180.247 177.584 -0.020 0.000 1.193 13 A CA 2.208 54.244 52.037 -0.000 0.000 0.629 13 A CB -1.272 17.731 19.000 0.005 0.000 0.826 13 A HN 0.541 nan 8.150 nan 0.000 0.447 14 A N -0.848 121.964 122.820 -0.012 0.000 1.933 14 A HA 0.009 4.309 4.320 -0.034 0.000 0.218 14 A C 2.138 179.607 177.584 -0.192 0.000 1.175 14 A CA 1.727 53.737 52.037 -0.045 0.000 0.628 14 A CB -0.592 18.434 19.000 0.044 0.000 0.814 14 A HN 0.766 nan 8.150 nan 0.000 0.444 15 L N -0.159 120.990 121.223 -0.123 0.000 2.017 15 L HA -0.104 4.216 4.340 -0.034 0.000 0.208 15 L C 2.358 179.122 176.870 -0.177 0.000 1.073 15 L CA 2.025 56.751 54.840 -0.190 0.000 0.745 15 L CB -0.664 41.397 42.059 0.003 0.000 0.894 15 L HN 0.130 nan 8.230 nan 0.000 0.432 16 V N 0.082 119.948 119.914 -0.080 0.000 2.343 16 V HA -0.267 3.833 4.120 -0.034 0.000 0.247 16 V C 2.791 178.853 176.094 -0.053 0.000 1.051 16 V CA 1.565 63.842 62.300 -0.039 0.000 1.036 16 V CB -1.099 30.718 31.823 -0.009 0.000 0.654 16 V HN 0.640 nan 8.190 nan 0.000 0.451 17 A N -0.111 122.663 122.820 -0.078 0.000 1.877 17 A HA -0.125 4.175 4.320 -0.034 0.000 0.216 17 A C 2.417 179.945 177.584 -0.093 0.000 1.186 17 A CA 2.117 54.114 52.037 -0.066 0.000 0.620 17 A CB -0.803 18.162 19.000 -0.058 0.000 0.822 17 A HN 0.567 nan 8.150 nan 0.000 0.443 18 A N -0.238 122.454 122.820 -0.213 0.000 1.898 18 A HA 0.192 4.492 4.320 -0.034 0.000 0.216 18 A C 2.503 180.011 177.584 -0.128 0.000 1.181 18 A CA 2.034 53.928 52.037 -0.238 0.000 0.620 18 A CB -1.002 17.607 19.000 -0.652 0.000 0.819 18 A HN 1.048 nan 8.150 nan 0.000 0.442 19 A N -0.417 122.338 122.820 -0.109 0.000 1.902 19 A HA 0.119 4.419 4.320 -0.034 0.000 0.217 19 A C 2.407 180.059 177.584 0.114 0.000 1.181 19 A CA 1.950 53.992 52.037 0.008 0.000 0.623 19 A CB -1.381 17.649 19.000 0.050 0.000 0.818 19 A HN 0.707 nan 8.150 nan 0.000 0.443 20 G N -0.192 108.651 108.800 0.071 0.000 2.421 20 G HA2 -0.246 3.694 3.960 -0.034 0.000 0.216 20 G HA3 -0.246 3.694 3.960 -0.034 0.000 0.216 20 G C 1.167 176.129 174.900 0.104 0.000 1.171 20 G CA 1.203 46.360 45.100 0.096 0.000 0.775 20 G HN 0.440 nan 8.290 nan 0.000 0.543 21 D N 0.048 120.484 120.400 0.061 0.000 2.116 21 D HA -0.104 4.516 4.640 -0.034 0.000 0.193 21 D C 2.390 178.744 176.300 0.090 0.000 0.998 21 D CA 0.749 54.784 54.000 0.058 0.000 0.836 21 D CB -0.259 40.555 40.800 0.023 0.000 0.951 21 D HN 0.267 nan 8.370 nan 0.000 0.449 22 R N -0.004 120.549 120.500 0.088 0.000 2.096 22 R HA -0.123 4.196 4.340 -0.034 0.000 0.235 22 R C 2.249 178.775 176.300 0.376 0.000 1.127 22 R CA 0.665 56.828 56.100 0.106 0.000 0.968 22 R CB -0.306 29.903 30.300 -0.152 0.000 0.861 22 R HN 0.127 nan 8.270 nan 0.000 0.440 23 L N 0.466 121.955 121.223 0.444 0.000 2.056 23 L HA -0.105 4.215 4.340 -0.034 0.000 0.207 23 L C 2.058 179.034 176.870 0.176 0.000 1.078 23 L CA 1.385 56.446 54.840 0.368 0.000 0.749 23 L CB -0.376 41.824 42.059 0.235 0.000 0.901 23 L HN -0.062 nan 8.230 nan 0.000 0.433 24 V N 0.142 120.143 119.914 0.144 0.000 2.282 24 V HA -0.345 3.754 4.120 -0.034 0.000 0.249 24 V C 2.276 178.399 176.094 0.048 0.000 1.057 24 V CA 2.164 64.511 62.300 0.078 0.000 1.032 24 V CB -0.833 31.038 31.823 0.080 0.000 0.645 24 V HN 0.467 nan 8.190 nan 0.000 0.447 25 D N 0.083 120.534 120.400 0.085 0.000 2.144 25 D HA -0.076 4.544 4.640 -0.034 0.000 0.200 25 D C 2.196 178.546 176.300 0.083 0.000 0.978 25 D CA 1.541 55.583 54.000 0.069 0.000 0.833 25 D CB -0.337 40.508 40.800 0.075 0.000 0.961 25 D HN 0.457 nan 8.370 nan 0.000 0.470 26 A N 0.620 123.532 122.820 0.154 0.000 1.898 26 A HA -0.104 4.196 4.320 -0.034 0.000 0.216 26 A C 2.344 179.947 177.584 0.032 0.000 1.181 26 A CA 0.750 52.873 52.037 0.144 0.000 0.620 26 A CB -0.645 18.507 19.000 0.254 0.000 0.819 26 A HN 0.169 nan 8.150 nan 0.000 0.442 27 I N -0.300 120.262 120.570 -0.014 0.000 2.179 27 I HA -0.232 3.918 4.170 -0.034 0.000 0.242 27 I C 2.693 178.753 176.117 -0.095 0.000 1.088 27 I CA 1.513 62.761 61.300 -0.086 0.000 1.357 27 I CB -0.254 37.647 38.000 -0.165 0.000 1.051 27 I HN 0.219 nan 8.210 nan 0.000 0.409 28 S N 0.073 115.724 115.700 -0.082 0.000 2.368 28 S HA -0.156 4.294 4.470 -0.034 0.000 0.225 28 S C 2.219 176.795 174.600 -0.039 0.000 1.030 28 S CA 1.556 59.710 58.200 -0.077 0.000 0.999 28 S CB -0.167 62.996 63.200 -0.060 0.000 0.844 28 S HN 0.363 nan 8.310 nan 0.000 0.459 29 S N 1.647 117.341 115.700 -0.009 0.000 2.356 29 S HA -0.067 4.383 4.470 -0.034 0.000 0.223 29 S C 2.288 176.889 174.600 0.001 0.000 1.032 29 S CA 1.048 59.251 58.200 0.006 0.000 1.005 29 S CB -0.529 62.690 63.200 0.031 0.000 0.867 29 S HN 0.609 nan 8.310 nan 0.000 0.449 30 A N 1.254 124.074 122.820 -0.001 0.000 1.902 30 A HA -0.057 4.243 4.320 -0.034 0.000 0.217 30 A C 2.071 179.650 177.584 -0.008 0.000 1.181 30 A CA 1.263 53.301 52.037 0.000 0.000 0.623 30 A CB -0.709 18.291 19.000 0.001 0.000 0.818 30 A HN 0.494 nan 8.150 nan 0.000 0.443 31 I N -0.373 120.180 120.570 -0.029 0.000 2.315 31 I HA -0.182 3.968 4.170 -0.034 0.000 0.248 31 I C 2.660 178.763 176.117 -0.023 0.000 1.117 31 I CA 1.034 62.314 61.300 -0.034 0.000 1.404 31 I CB -0.501 37.455 38.000 -0.073 0.000 1.071 31 I HN 0.399 nan 8.210 nan 0.000 0.419 32 G N 0.062 108.848 108.800 -0.023 0.000 2.418 32 G HA2 -0.210 3.730 3.960 -0.034 0.000 0.217 32 G HA3 -0.210 3.730 3.960 -0.034 0.000 0.217 32 G C 1.579 176.475 174.900 -0.006 0.000 1.158 32 G CA 0.566 45.657 45.100 -0.014 0.000 0.771 32 G HN 0.395 nan 8.290 nan 0.000 0.545 33 E N -0.694 119.505 120.200 -0.002 0.000 2.170 33 E HA 0.100 4.430 4.350 -0.034 0.000 0.191 33 E C 2.277 178.878 176.600 0.001 0.000 0.981 33 E CA 0.323 56.724 56.400 0.001 0.000 0.830 33 E CB 0.210 29.913 29.700 0.005 0.000 0.775 33 E HN 0.256 nan 8.360 nan 0.000 0.470 34 R N -1.817 118.685 120.500 0.003 0.000 2.541 34 R HA 0.133 4.453 4.340 -0.034 0.000 0.332 34 R C 0.653 176.959 176.300 0.011 0.000 0.951 34 R CA 0.515 56.619 56.100 0.006 0.000 1.136 34 R CB 1.656 31.961 30.300 0.008 0.000 1.449 34 R HN 0.207 nan 8.270 nan 0.000 0.531 35 G N 1.625 110.430 108.800 0.009 0.000 2.159 35 G HA2 -0.326 3.614 3.960 -0.034 0.000 0.256 35 G HA3 -0.326 3.614 3.960 -0.034 0.000 0.256 35 G C -0.157 174.761 174.900 0.030 0.000 0.977 35 G CA 0.766 45.874 45.100 0.013 0.000 0.652 35 G HN 0.436 nan 8.290 nan 0.000 0.531 36 Q N -2.217 117.606 119.800 0.038 0.000 2.756 36 Q HA 0.739 5.059 4.340 -0.034 0.000 0.295 36 Q C -1.058 174.986 176.000 0.073 0.000 0.903 36 Q CA -0.591 55.262 55.803 0.083 0.000 0.768 36 Q CB 0.989 29.826 28.738 0.166 0.000 1.472 36 Q HN 1.715 nan 8.270 nan 0.000 0.416 37 A N 0.780 123.665 122.820 0.108 0.000 2.427 37 A HA 0.775 5.075 4.320 -0.034 0.000 0.298 37 A C -1.128 176.556 177.584 0.167 0.000 1.036 37 A CA -0.554 51.529 52.037 0.077 0.000 0.701 37 A CB 2.304 21.296 19.000 -0.013 0.000 1.250 37 A HN 0.548 nan 8.150 nan 0.000 0.412 38 T N 3.682 118.337 114.554 0.169 0.000 2.815 38 T HA 0.573 4.903 4.350 -0.034 0.000 0.289 38 T C -0.536 174.269 174.700 0.175 0.000 1.000 38 T CA -0.221 62.039 62.100 0.268 0.000 0.958 38 T CB 0.421 69.493 68.868 0.339 0.000 0.944 38 T HN 0.451 nan 8.240 nan 0.000 0.442 39 I N 3.344 123.975 120.570 0.103 0.000 2.509 39 I HA 0.478 4.628 4.170 -0.034 0.000 0.293 39 I C -0.258 175.736 176.117 -0.206 0.000 1.020 39 I CA -1.166 60.079 61.300 -0.092 0.000 1.088 39 I CB 1.983 39.905 38.000 -0.130 0.000 1.267 39 I HN 0.299 nan 8.210 nan 0.000 0.430 40 V N 6.181 125.843 119.914 -0.420 0.000 2.370 40 V HA 0.445 4.545 4.120 -0.034 0.000 0.283 40 V C 0.362 176.134 176.094 -0.537 0.000 1.023 40 V CA -0.639 61.287 62.300 -0.624 0.000 0.857 40 V CB 1.679 32.776 31.823 -1.211 0.000 0.985 40 V HN 0.447 nan 8.190 nan 0.000 0.443 41 L N 3.490 124.353 121.223 -0.601 0.000 2.421 41 L HA 0.632 4.952 4.340 -0.034 0.000 0.263 41 L C 0.494 177.210 176.870 -0.257 0.000 1.122 41 L CA 0.036 54.574 54.840 -0.504 0.000 0.804 41 L CB 1.635 43.201 42.059 -0.821 0.000 1.150 41 L HN 0.672 nan 8.230 nan 0.000 0.457 42 T N -0.044 114.476 114.554 -0.058 0.000 2.907 42 T HA 0.654 4.984 4.350 -0.034 0.000 0.290 42 T C -0.036 174.754 174.700 0.150 0.000 1.066 42 T CA -0.207 61.947 62.100 0.090 0.000 1.012 42 T CB 1.818 70.728 68.868 0.071 0.000 1.184 42 T HN 0.727 nan 8.240 nan 0.000 0.522 43 G N -0.460 108.439 108.800 0.165 0.000 2.532 43 G HA2 0.656 4.596 3.960 -0.034 0.000 0.291 43 G HA3 0.656 4.596 3.960 -0.034 0.000 0.291 43 G C 0.404 175.366 174.900 0.102 0.000 1.349 43 G CA -0.040 45.146 45.100 0.143 0.000 1.038 43 G HN 1.518 nan 8.290 nan 0.000 0.518 44 G N -2.478 106.378 108.800 0.094 0.000 2.707 44 G HA2 0.337 4.276 3.960 -0.034 0.000 0.686 44 G HA3 0.337 4.276 3.960 -0.034 0.000 0.686 44 G C 1.048 175.988 174.900 0.067 0.000 1.315 44 G CA 0.152 45.300 45.100 0.080 0.000 0.832 44 G HN 1.672 nan 8.290 nan 0.000 0.573 45 G N -0.649 108.187 108.800 0.059 0.000 2.514 45 G HA2 0.019 3.959 3.960 -0.034 0.000 0.217 45 G HA3 0.019 3.959 3.960 -0.034 0.000 0.217 45 G C 2.161 177.089 174.900 0.046 0.000 1.198 45 G CA 3.036 48.166 45.100 0.050 0.000 0.780 45 G HN 2.147 nan 8.290 nan 0.000 0.565 46 T N -1.252 113.329 114.554 0.046 0.000 2.904 46 T HA 0.131 4.461 4.350 -0.034 0.000 0.267 46 T C 2.436 177.165 174.700 0.048 0.000 1.059 46 T CA 1.479 63.605 62.100 0.043 0.000 1.137 46 T CB -0.478 68.417 68.868 0.044 0.000 0.879 46 T HN 0.292 nan 8.240 nan 0.000 0.467 47 G N 1.780 110.612 108.800 0.053 0.000 2.422 47 G HA2 -0.052 3.888 3.960 -0.034 0.000 0.218 47 G HA3 -0.052 3.888 3.960 -0.034 0.000 0.218 47 G C 1.451 176.384 174.900 0.055 0.000 1.146 47 G CA 0.720 45.853 45.100 0.055 0.000 0.769 47 G HN 0.455 nan 8.290 nan 0.000 0.547 48 I N 1.563 122.169 120.570 0.059 0.000 2.400 48 I HA 0.034 4.183 4.170 -0.034 0.000 0.248 48 I C 3.063 179.207 176.117 0.044 0.000 1.109 48 I CA 1.106 62.442 61.300 0.059 0.000 1.425 48 I CB -1.607 36.432 38.000 0.065 0.000 1.094 48 I HN 0.214 nan 8.210 nan 0.000 0.425 49 G N 2.476 111.299 108.800 0.039 0.000 2.469 49 G HA2 -0.275 3.665 3.960 -0.034 0.000 0.219 49 G HA3 -0.275 3.665 3.960 -0.034 0.000 0.219 49 G C 1.704 176.621 174.900 0.028 0.000 1.150 49 G CA 1.315 46.432 45.100 0.028 0.000 0.763 49 G HN 0.470 nan 8.290 nan 0.000 0.561 50 L N -0.548 120.697 121.223 0.037 0.000 2.131 50 L HA 0.145 4.465 4.340 -0.034 0.000 0.210 50 L C 2.448 179.347 176.870 0.048 0.000 1.092 50 L CA 1.301 56.168 54.840 0.044 0.000 0.759 50 L CB -0.640 41.459 42.059 0.067 0.000 0.903 50 L HN 0.157 nan 8.230 nan 0.000 0.435 51 L N -0.393 120.854 121.223 0.041 0.000 2.201 51 L HA -0.108 4.212 4.340 -0.034 0.000 0.212 51 L C 2.610 179.494 176.870 0.023 0.000 1.105 51 L CA 1.249 56.109 54.840 0.034 0.000 0.775 51 L CB -0.628 41.446 42.059 0.025 0.000 0.913 51 L HN 0.362 nan 8.230 nan 0.000 0.440 52 K N -0.140 120.270 120.400 0.016 0.000 2.148 52 K HA -0.177 4.122 4.320 -0.034 0.000 0.204 52 K C 2.204 178.805 176.600 0.001 0.000 1.050 52 K CA 0.819 57.103 56.287 -0.004 0.000 0.942 52 K CB -0.086 32.409 32.500 -0.009 0.000 0.724 52 K HN 0.041 nan 8.250 nan 0.000 0.446 53 R N 1.459 121.970 120.500 0.017 0.000 2.075 53 R HA -0.079 4.241 4.340 -0.034 0.000 0.232 53 R C 1.910 178.240 176.300 0.049 0.000 1.126 53 R CA 1.165 57.280 56.100 0.025 0.000 0.963 53 R CB -0.671 29.644 30.300 0.024 0.000 0.858 53 R HN -0.062 nan 8.270 nan 0.000 0.435 54 V N 1.282 121.238 119.914 0.071 0.000 2.392 54 V HA -0.266 3.834 4.120 -0.034 0.000 0.249 54 V C 2.555 178.720 176.094 0.118 0.000 1.059 54 V CA 2.283 64.656 62.300 0.123 0.000 1.051 54 V CB -0.682 31.234 31.823 0.155 0.000 0.658 54 V HN 0.414 nan 8.190 nan 0.000 0.455 55 R N 0.257 120.784 120.500 0.046 0.000 2.081 55 R HA -0.211 4.109 4.340 -0.034 0.000 0.235 55 R C 2.236 178.552 176.300 0.025 0.000 1.131 55 R CA 2.000 58.103 56.100 0.005 0.000 0.960 55 R CB -0.234 30.031 30.300 -0.058 0.000 0.856 55 R HN 0.628 nan 8.270 nan 0.000 0.436 56 E N -0.229 119.984 120.200 0.022 0.000 2.204 56 E HA -0.161 4.169 4.350 -0.034 0.000 0.195 56 E C 1.273 177.903 176.600 0.051 0.000 0.990 56 E CA 0.941 57.354 56.400 0.022 0.000 0.821 56 E CB 0.113 29.821 29.700 0.014 0.000 0.750 56 E HN 0.335 nan 8.360 nan 0.000 0.477 57 R N 0.176 120.725 120.500 0.083 0.000 2.546 57 R HA 0.103 4.423 4.340 -0.034 0.000 0.320 57 R C 1.767 178.165 176.300 0.164 0.000 1.021 57 R CA 0.240 56.400 56.100 0.099 0.000 1.088 57 R CB 0.540 30.890 30.300 0.084 0.000 1.278 57 R HN 0.068 nan 8.270 nan 0.000 0.557 58 S N -0.473 115.357 115.700 0.215 0.000 2.447 58 S HA -0.087 4.363 4.470 -0.034 0.000 0.233 58 S C 1.933 176.782 174.600 0.416 0.000 1.006 58 S CA 1.031 59.487 58.200 0.426 0.000 0.957 58 S CB -0.093 63.273 63.200 0.277 0.000 0.773 58 S HN 0.418 nan 8.310 nan 0.000 0.507 59 G N 1.150 110.078 108.800 0.214 0.000 2.598 59 G HA2 -0.005 3.935 3.960 -0.034 0.000 0.215 59 G HA3 -0.005 3.935 3.960 -0.034 0.000 0.215 59 G C 1.201 176.155 174.900 0.090 0.000 1.131 59 G CA 0.253 45.444 45.100 0.150 0.000 0.785 59 G HN 0.679 nan 8.290 nan 0.000 0.539 60 E N -0.616 119.624 120.200 0.067 0.000 2.435 60 E HA 0.167 4.497 4.350 -0.034 0.000 0.195 60 E C 0.219 176.766 176.600 -0.087 0.000 1.029 60 E CA 0.048 56.447 56.400 -0.002 0.000 0.865 60 E CB 0.420 30.121 29.700 0.001 0.000 0.833 60 E HN 0.398 nan 8.360 nan 0.000 0.510 61 I N 1.036 121.507 120.570 -0.165 0.000 2.569 61 I HA 0.123 4.273 4.170 -0.034 0.000 0.296 61 I C -0.532 175.294 176.117 -0.485 0.000 1.028 61 I CA -1.000 60.018 61.300 -0.470 0.000 1.082 61 I CB 1.906 39.297 38.000 -1.014 0.000 1.264 61 I HN -0.195 nan 8.210 nan 0.000 0.429 62 D N 4.828 124.995 120.400 -0.388 0.000 2.411 62 D HA 0.110 4.730 4.640 -0.034 0.000 0.225 62 D C 0.246 176.385 176.300 -0.267 0.000 1.156 62 D CA -0.210 53.661 54.000 -0.215 0.000 0.874 62 D CB 0.534 41.268 40.800 -0.110 0.000 1.034 62 D HN 0.341 nan 8.370 nan 0.000 0.502 63 W N 2.084 123.359 121.300 -0.041 0.000 2.699 63 W HA -0.065 4.574 4.660 -0.034 0.000 0.249 63 W C 2.459 178.916 176.519 -0.103 0.000 1.280 63 W CA 0.499 57.804 57.345 -0.068 0.000 1.345 63 W CB -0.119 29.306 29.460 -0.059 0.000 1.128 63 W HN 0.470 nan 8.180 nan 0.000 0.642 64 S N 0.271 116.015 115.700 0.073 0.000 2.474 64 S HA -0.111 4.339 4.470 -0.034 0.000 0.235 64 S C 1.324 175.882 174.600 -0.070 0.000 0.997 64 S CA 0.799 58.999 58.200 0.000 0.000 0.949 64 S CB -0.298 62.910 63.200 0.015 0.000 0.766 64 S HN 0.331 nan 8.310 nan 0.000 0.517 65 K N 0.945 121.299 120.400 -0.077 0.000 2.410 65 K HA 0.331 4.630 4.320 -0.034 0.000 0.200 65 K C -0.825 175.711 176.600 -0.106 0.000 1.023 65 K CA -0.114 56.133 56.287 -0.067 0.000 1.149 65 K CB 0.762 33.236 32.500 -0.043 0.000 0.859 65 K HN 0.216 nan 8.250 nan 0.000 0.514 66 V N 1.984 121.783 119.914 -0.191 0.000 2.495 66 V HA 0.219 4.319 4.120 -0.034 0.000 0.298 66 V C -0.353 175.564 176.094 -0.294 0.000 1.031 66 V CA -0.946 61.287 62.300 -0.112 0.000 0.871 66 V CB 1.427 33.273 31.823 0.038 0.000 0.988 66 V HN 0.252 nan 8.190 nan 0.000 0.432 67 H N 5.022 124.145 119.070 0.088 0.000 2.489 67 H HA 0.564 5.099 4.556 -0.034 0.000 0.343 67 H C -1.040 174.312 175.328 0.041 0.000 1.086 67 H CA -0.623 55.475 56.048 0.084 0.000 1.198 67 H CB 2.443 32.316 29.762 0.185 0.000 1.490 67 H HN 0.332 nan 8.280 nan 0.000 0.504 68 I N 4.001 124.552 120.570 -0.032 0.000 2.436 68 I HA 0.256 4.406 4.170 -0.034 0.000 0.289 68 I C -0.562 175.365 176.117 -0.316 0.000 1.010 68 I CA -0.569 60.621 61.300 -0.184 0.000 1.098 68 I CB 1.067 38.897 38.000 -0.285 0.000 1.266 68 I HN 0.524 nan 8.210 nan 0.000 0.434 69 Y N 3.832 124.053 120.300 -0.131 0.000 2.662 69 Y HA 0.537 5.067 4.550 -0.034 0.000 0.335 69 Y C -0.233 175.515 175.900 -0.254 0.000 1.066 69 Y CA -0.662 57.474 58.100 0.059 0.000 1.116 69 Y CB 2.229 40.722 38.460 0.054 0.000 1.308 69 Y HN 0.404 nan 8.280 nan 0.000 0.502 70 W N -0.151 121.272 121.300 0.204 0.000 2.689 70 W HA 0.348 4.988 4.660 -0.034 0.000 0.340 70 W C 0.682 177.160 176.519 -0.068 0.000 1.060 70 W CA -0.720 56.623 57.345 -0.004 0.000 1.218 70 W CB 2.103 31.544 29.460 -0.031 0.000 1.410 70 W HN 0.819 nan 8.180 nan 0.000 0.528 71 G N 0.475 109.314 108.800 0.065 0.000 2.430 71 G HA2 -0.097 3.843 3.960 -0.034 0.000 0.216 71 G HA3 -0.097 3.843 3.960 -0.034 0.000 0.216 71 G C 0.009 175.009 174.900 0.168 0.000 1.146 71 G CA 0.963 46.134 45.100 0.119 0.000 0.793 71 G HN 0.523 nan 8.290 nan 0.000 0.537 72 D N -1.787 118.712 120.400 0.165 0.000 2.671 72 D HA 0.529 5.149 4.640 -0.034 0.000 0.273 72 D C -1.422 174.922 176.300 0.074 0.000 1.264 72 D CA -0.699 53.361 54.000 0.099 0.000 0.788 72 D CB 1.962 42.827 40.800 0.109 0.000 1.324 72 D HN -0.030 nan 8.370 nan 0.000 0.424 73 E N -0.691 119.518 120.200 0.016 0.000 2.390 73 E HA 0.522 4.852 4.350 -0.034 0.000 0.280 73 E C -1.706 174.910 176.600 0.027 0.000 0.992 73 E CA -0.531 55.851 56.400 -0.030 0.000 0.790 73 E CB 1.591 31.202 29.700 -0.149 0.000 1.248 73 E HN 0.320 nan 8.360 nan 0.000 0.447 74 R N 1.915 122.430 120.500 0.025 0.000 2.265 74 R HA 0.364 4.684 4.340 -0.034 0.000 0.314 74 R C -0.614 175.745 176.300 0.098 0.000 1.053 74 R CA -0.328 55.810 56.100 0.063 0.000 0.931 74 R CB 0.193 30.513 30.300 0.033 0.000 1.024 74 R HN 0.406 nan 8.270 nan 0.000 0.457 75 F N 5.683 125.612 119.950 -0.036 0.000 2.567 75 F HA 0.269 4.775 4.527 -0.034 0.000 0.352 75 F C -0.170 175.614 175.800 -0.026 0.000 1.229 75 F CA -0.507 57.472 58.000 -0.035 0.000 1.228 75 F CB -0.067 38.917 39.000 -0.027 0.000 1.568 75 F HN 0.248 nan 8.300 nan 0.000 0.634 76 V N 1.980 121.758 119.914 -0.227 0.000 3.182 76 V HA 0.728 4.828 4.120 -0.034 0.000 0.308 76 V C -2.864 173.082 176.094 -0.246 0.000 1.240 76 V CA -3.010 59.162 62.300 -0.213 0.000 1.063 76 V CB 1.609 33.374 31.823 -0.096 0.000 1.076 76 V HN 0.168 nan 8.190 nan 0.000 0.446 77 P HA 0.177 nan 4.420 nan 0.000 0.267 77 P C 0.258 177.478 177.300 -0.133 0.000 1.200 77 P CA 0.270 63.274 63.100 -0.160 0.000 0.772 77 P CB 0.556 32.188 31.700 -0.114 0.000 0.855 78 Q N 1.688 121.414 119.800 -0.124 0.000 2.135 78 Q HA -0.209 4.111 4.340 -0.034 0.000 0.204 78 Q C 0.752 176.697 176.000 -0.093 0.000 0.981 78 Q CA 1.984 57.720 55.803 -0.110 0.000 0.856 78 Q CB -0.387 28.293 28.738 -0.096 0.000 0.902 78 Q HN 0.388 nan 8.270 nan 0.000 0.425 79 D N 0.282 120.635 120.400 -0.079 0.000 2.339 79 D HA -0.013 4.606 4.640 -0.034 0.000 0.217 79 D C -0.361 175.906 176.300 -0.055 0.000 1.050 79 D CA 0.118 54.080 54.000 -0.062 0.000 0.856 79 D CB -0.160 40.608 40.800 -0.053 0.000 0.922 79 D HN 0.319 nan 8.370 nan 0.000 0.518 80 D N 1.408 121.770 120.400 -0.062 0.000 2.424 80 D HA -0.061 4.559 4.640 -0.034 0.000 0.244 80 D C 0.666 176.941 176.300 -0.040 0.000 1.134 80 D CA -0.021 53.949 54.000 -0.050 0.000 0.881 80 D CB 1.205 41.970 40.800 -0.059 0.000 1.191 80 D HN -0.170 nan 8.370 nan 0.000 0.445 81 D N 2.703 123.088 120.400 -0.026 0.000 2.310 81 D HA -0.109 4.510 4.640 -0.034 0.000 0.212 81 D C 1.144 177.439 176.300 -0.009 0.000 0.965 81 D CA 0.715 54.706 54.000 -0.015 0.000 0.879 81 D CB 0.176 40.972 40.800 -0.007 0.000 0.921 81 D HN 0.610 nan 8.370 nan 0.000 0.510 82 E N 0.045 120.238 120.200 -0.012 0.000 2.511 82 E HA -0.008 4.322 4.350 -0.034 0.000 0.196 82 E C 0.319 176.914 176.600 -0.009 0.000 1.066 82 E CA 0.022 56.421 56.400 -0.001 0.000 0.871 82 E CB 0.386 30.087 29.700 0.001 0.000 0.863 82 E HN 0.001 nan 8.360 nan 0.000 0.520 83 R N 1.461 121.940 120.500 -0.035 0.000 2.401 83 R HA 0.059 4.379 4.340 -0.034 0.000 0.299 83 R C 0.687 176.953 176.300 -0.055 0.000 1.064 83 R CA -0.041 56.018 56.100 -0.069 0.000 1.000 83 R CB 0.378 30.616 30.300 -0.104 0.000 0.973 83 R HN 0.153 nan 8.270 nan 0.000 0.438 84 N N 2.487 121.146 118.700 -0.068 0.000 2.120 84 N HA -0.184 4.535 4.740 -0.034 0.000 0.188 84 N C 1.065 176.550 175.510 -0.041 0.000 1.024 84 N CA 1.741 54.788 53.050 -0.005 0.000 0.852 84 N CB -0.092 38.423 38.487 0.048 0.000 1.003 84 N HN 0.597 nan 8.380 nan 0.000 0.424 85 D N 0.912 121.084 120.400 -0.379 0.000 2.117 85 D HA -0.188 4.432 4.640 -0.034 0.000 0.197 85 D C 1.695 177.939 176.300 -0.093 0.000 0.987 85 D CA 1.169 54.891 54.000 -0.463 0.000 0.829 85 D CB -0.533 39.713 40.800 -0.923 0.000 0.961 85 D HN 0.292 nan 8.370 nan 0.000 0.460 86 K N 0.384 120.722 120.400 -0.103 0.000 2.026 86 K HA -0.203 4.097 4.320 -0.034 0.000 0.208 86 K C 2.333 178.940 176.600 0.012 0.000 1.048 86 K CA 1.320 57.580 56.287 -0.045 0.000 0.929 86 K CB -0.038 32.429 32.500 -0.055 0.000 0.713 86 K HN 0.163 nan 8.250 nan 0.000 0.439 87 Q N -0.266 119.554 119.800 0.034 0.000 2.124 87 Q HA -0.131 4.189 4.340 -0.034 0.000 0.202 87 Q C 2.099 178.159 176.000 0.100 0.000 0.977 87 Q CA 1.534 57.375 55.803 0.063 0.000 0.850 87 Q CB -0.142 28.636 28.738 0.067 0.000 0.901 87 Q HN 0.436 nan 8.270 nan 0.000 0.429 88 A N 1.076 123.994 122.820 0.165 0.000 1.968 88 A HA -0.141 4.159 4.320 -0.034 0.000 0.217 88 A C 1.969 179.634 177.584 0.134 0.000 1.169 88 A CA 0.888 53.040 52.037 0.191 0.000 0.638 88 A CB -0.249 18.974 19.000 0.371 0.000 0.812 88 A HN 0.178 nan 8.150 nan 0.000 0.446 89 R N -0.220 120.349 120.500 0.116 0.000 2.070 89 R HA -0.144 4.176 4.340 -0.034 0.000 0.233 89 R C 2.075 178.386 176.300 0.019 0.000 1.137 89 R CA 1.760 57.880 56.100 0.035 0.000 0.945 89 R CB -0.353 29.945 30.300 -0.004 0.000 0.845 89 R HN 0.673 nan 8.270 nan 0.000 0.430 90 E N 0.285 120.517 120.200 0.053 0.000 2.106 90 E HA -0.126 4.204 4.350 -0.034 0.000 0.192 90 E C 1.977 178.691 176.600 0.191 0.000 0.984 90 E CA 1.001 57.468 56.400 0.112 0.000 0.806 90 E CB -0.045 29.699 29.700 0.074 0.000 0.750 90 E HN 0.345 nan 8.360 nan 0.000 0.458 91 A N 0.339 123.228 122.820 0.115 0.000 1.930 91 A HA -0.075 4.225 4.320 -0.034 0.000 0.217 91 A C 1.944 179.583 177.584 0.091 0.000 1.175 91 A CA 1.271 53.354 52.037 0.076 0.000 0.627 91 A CB 0.024 19.055 19.000 0.052 0.000 0.815 91 A HN 0.258 nan 8.150 nan 0.000 0.443 92 L N -3.008 118.290 121.223 0.125 0.000 2.186 92 L HA 0.339 4.659 4.340 -0.034 0.000 0.182 92 L C 1.622 178.471 176.870 -0.036 0.000 1.190 92 L CA 0.521 55.386 54.840 0.042 0.000 1.051 92 L CB -0.392 41.627 42.059 -0.066 0.000 2.162 92 L HN 0.172 nan 8.230 nan 0.000 0.494 93 L N 0.709 121.879 121.223 -0.088 0.000 2.201 93 L HA -0.098 4.222 4.340 -0.034 0.000 0.212 93 L C 1.489 178.227 176.870 -0.219 0.000 1.105 93 L CA 1.148 55.882 54.840 -0.176 0.000 0.775 93 L CB -0.665 41.352 42.059 -0.070 0.000 0.913 93 L HN 0.343 nan 8.230 nan 0.000 0.440 94 D N -0.959 119.274 120.400 -0.278 0.000 2.310 94 D HA -0.121 4.499 4.640 -0.034 0.000 0.212 94 D C 1.769 177.733 176.300 -0.560 0.000 0.965 94 D CA 1.038 54.773 54.000 -0.441 0.000 0.879 94 D CB -0.000 40.466 40.800 -0.557 0.000 0.921 94 D HN 0.431 nan 8.370 nan 0.000 0.510 95 H N -0.607 118.376 119.070 -0.145 0.000 2.586 95 H HA 0.233 4.769 4.556 -0.034 0.000 0.273 95 H C 0.947 176.156 175.328 -0.197 0.000 0.997 95 H CA 0.021 55.985 56.048 -0.140 0.000 1.177 95 H CB 1.005 30.696 29.762 -0.118 0.000 1.471 95 H HN 0.242 nan 8.280 nan 0.000 0.538 96 I N -3.041 117.383 120.570 -0.243 0.000 2.846 96 I HA 0.600 4.750 4.170 -0.034 0.000 0.307 96 I C 0.719 176.687 176.117 -0.248 0.000 1.053 96 I CA -1.457 59.615 61.300 -0.379 0.000 1.050 96 I CB 2.033 39.435 38.000 -0.997 0.000 1.239 96 I HN -0.167 nan 8.210 nan 0.000 0.439 97 G N 4.605 113.330 108.800 -0.125 0.000 3.458 97 G HA2 0.366 4.306 3.960 -0.034 0.000 0.256 97 G HA3 0.366 4.306 3.960 -0.034 0.000 0.256 97 G C -0.364 174.556 174.900 0.034 0.000 0.938 97 G CA -0.102 44.989 45.100 -0.015 0.000 1.890 97 G HN 0.604 nan 8.290 nan 0.000 0.639 98 I N 1.446 121.994 120.570 -0.037 0.000 2.321 98 I HA 0.353 4.503 4.170 -0.034 0.000 0.291 98 I C -2.115 173.981 176.117 -0.036 0.000 0.998 98 I CA -2.825 58.477 61.300 0.004 0.000 1.227 98 I CB 2.405 40.382 38.000 -0.037 0.000 1.368 98 I HN 0.062 nan 8.210 nan 0.000 0.466 99 P HA 0.135 nan 4.420 nan 0.000 0.265 99 P C -2.227 175.034 177.300 -0.065 0.000 1.193 99 P CA -0.872 62.204 63.100 -0.039 0.000 0.765 99 P CB 0.122 31.806 31.700 -0.028 0.000 0.823 100 P HA -0.169 nan 4.420 nan 0.000 0.219 100 P C 1.345 178.578 177.300 -0.113 0.000 1.146 100 P CA 1.018 64.071 63.100 -0.078 0.000 0.808 100 P CB -0.254 31.413 31.700 -0.056 0.000 0.779 101 V N -3.126 116.741 119.914 -0.078 0.000 2.867 101 V HA -0.166 3.934 4.120 -0.034 0.000 0.260 101 V C 1.490 177.493 176.094 -0.151 0.000 1.099 101 V CA 1.929 64.186 62.300 -0.071 0.000 1.122 101 V CB -1.559 30.272 31.823 0.013 0.000 0.708 101 V HN 0.008 nan 8.190 nan 0.000 0.490 102 N N 0.318 118.919 118.700 -0.165 0.000 2.463 102 N HA 0.128 4.847 4.740 -0.034 0.000 0.181 102 N C 0.202 175.473 175.510 -0.399 0.000 1.078 102 N CA 0.503 53.452 53.050 -0.170 0.000 0.902 102 N CB 0.276 38.624 38.487 -0.231 0.000 0.970 102 N HN 0.512 nan 8.380 nan 0.000 0.451 103 V N 1.817 121.439 119.914 -0.487 0.000 2.384 103 V HA 0.211 4.310 4.120 -0.034 0.000 0.287 103 V C -0.563 175.289 176.094 -0.404 0.000 1.020 103 V CA -0.727 61.377 62.300 -0.327 0.000 0.850 103 V CB 1.257 33.037 31.823 -0.072 0.000 0.987 103 V HN 0.250 nan 8.190 nan 0.000 0.436 104 H N 3.908 123.042 119.070 0.106 0.000 2.530 104 H HA 0.524 5.060 4.556 -0.034 0.000 0.246 104 H C 0.322 175.987 175.328 0.561 0.000 1.346 104 H CA -0.242 55.923 56.048 0.194 0.000 1.424 104 H CB 1.369 31.063 29.762 -0.113 0.000 1.445 104 H HN 0.743 nan 8.280 nan 0.000 0.511 105 A N 3.310 126.366 122.820 0.394 0.000 2.445 105 A HA 0.318 4.617 4.320 -0.034 0.000 0.242 105 A C 0.735 178.382 177.584 0.105 0.000 1.075 105 A CA -0.309 51.706 52.037 -0.037 0.000 0.777 105 A CB 0.401 19.208 19.000 -0.322 0.000 1.013 105 A HN 0.625 nan 8.150 nan 0.000 0.493 106 M N 1.474 120.953 119.600 -0.201 0.000 2.228 106 M HA 0.390 4.850 4.480 -0.034 0.000 0.326 106 M C 0.849 177.125 176.300 -0.040 0.000 1.122 106 M CA 0.007 55.155 55.300 -0.255 0.000 1.161 106 M CB 0.753 33.063 32.600 -0.484 0.000 1.437 106 M HN 0.813 nan 8.290 nan 0.000 0.465 107 A N 1.312 124.209 122.820 0.128 0.000 2.366 107 A HA 0.651 4.951 4.320 -0.034 0.000 0.249 107 A C -0.131 177.585 177.584 0.220 0.000 1.084 107 A CA -0.385 51.804 52.037 0.253 0.000 0.794 107 A CB 0.100 19.415 19.000 0.525 0.000 1.034 107 A HN 0.876 nan 8.150 nan 0.000 0.491 108 A N 0.217 123.087 122.820 0.083 0.000 2.281 108 A HA 0.574 4.874 4.320 -0.034 0.000 0.329 108 A C 1.276 178.630 177.584 -0.384 0.000 1.122 108 A CA 0.163 52.117 52.037 -0.140 0.000 0.850 108 A CB 0.442 19.354 19.000 -0.146 0.000 1.207 108 A HN 1.761 nan 8.150 nan 0.000 0.495 109 S N -0.346 114.838 115.700 -0.859 0.000 2.515 109 S HA -0.088 4.362 4.470 -0.034 0.000 0.231 109 S C 0.377 174.764 174.600 -0.354 0.000 0.987 109 S CA 1.174 58.756 58.200 -1.030 0.000 0.936 109 S CB -0.319 62.279 63.200 -1.003 0.000 0.766 109 S HN 0.757 nan 8.310 nan 0.000 0.528 110 D N 0.695 120.958 120.400 -0.227 0.000 2.525 110 D HA 0.380 4.999 4.640 -0.034 0.000 0.229 110 D C 0.732 176.989 176.300 -0.073 0.000 1.202 110 D CA -0.260 53.671 54.000 -0.116 0.000 0.828 110 D CB -0.174 40.564 40.800 -0.104 0.000 1.008 110 D HN 0.375 nan 8.370 nan 0.000 0.493 111 G N 0.173 108.945 108.800 -0.046 0.000 2.890 111 G HA2 0.170 4.109 3.960 -0.034 0.000 0.189 111 G HA3 0.170 4.109 3.960 -0.034 0.000 0.189 111 G C 0.625 175.511 174.900 -0.025 0.000 1.342 111 G CA -0.427 44.661 45.100 -0.019 0.000 1.026 111 G HN 0.119 nan 8.290 nan 0.000 0.579 112 E N -1.078 119.064 120.200 -0.096 0.000 2.147 112 E HA -0.173 4.157 4.350 -0.034 0.000 0.199 112 E C 1.302 177.652 176.600 -0.417 0.000 1.005 112 E CA 1.460 57.660 56.400 -0.334 0.000 0.810 112 E CB -0.172 29.172 29.700 -0.593 0.000 0.736 112 E HN 0.362 nan 8.360 nan 0.000 0.460 113 F N -0.369 119.634 119.950 0.089 0.000 2.639 113 F HA 0.336 4.843 4.527 -0.033 0.000 0.302 113 F C 1.309 177.174 175.800 0.109 0.000 1.097 113 F CA 0.211 58.271 58.000 0.099 0.000 1.294 113 F CB 0.606 39.681 39.000 0.124 0.000 1.027 113 F HN 0.181 nan 8.300 nan 0.000 0.550 114 G N 1.014 109.927 108.800 0.189 0.000 2.582 114 G HA2 -0.419 3.521 3.960 -0.034 0.000 0.288 114 G HA3 -0.419 3.521 3.960 -0.034 0.000 0.288 114 G C 0.365 175.395 174.900 0.217 0.000 1.247 114 G CA 0.595 45.778 45.100 0.139 0.000 0.972 114 G HN 0.307 nan 8.290 nan 0.000 0.557 115 D N 0.726 121.236 120.400 0.183 0.000 2.336 115 D HA 0.202 4.822 4.640 -0.034 0.000 0.228 115 D C 0.229 176.747 176.300 0.363 0.000 1.120 115 D CA 0.324 54.469 54.000 0.243 0.000 0.839 115 D CB -0.096 40.773 40.800 0.114 0.000 0.932 115 D HN 0.314 nan 8.370 nan 0.000 0.509 116 D N 0.918 121.505 120.400 0.312 0.000 2.441 116 D HA -0.031 4.589 4.640 -0.034 0.000 0.221 116 D C 1.297 177.577 176.300 -0.033 0.000 1.156 116 D CA -0.385 53.701 54.000 0.144 0.000 0.896 116 D CB 0.731 41.605 40.800 0.123 0.000 1.028 116 D HN 0.081 nan 8.370 nan 0.000 0.509 117 L N 5.117 126.215 121.223 -0.209 0.000 2.017 117 L HA -0.127 4.193 4.340 -0.034 0.000 0.208 117 L C 2.291 178.883 176.870 -0.464 0.000 1.073 117 L CA 2.727 57.156 54.840 -0.685 0.000 0.745 117 L CB -0.800 40.969 42.059 -0.482 0.000 0.894 117 L HN 0.491 nan 8.230 nan 0.000 0.432 118 E N -0.257 119.788 120.200 -0.258 0.000 2.085 118 E HA -0.181 4.148 4.350 -0.034 0.000 0.194 118 E C 2.217 178.674 176.600 -0.239 0.000 0.994 118 E CA 1.793 58.074 56.400 -0.198 0.000 0.801 118 E CB -1.344 28.288 29.700 -0.113 0.000 0.743 118 E HN 0.752 nan 8.360 nan 0.000 0.453 119 A N 0.778 123.452 122.820 -0.243 0.000 1.902 119 A HA 0.274 4.574 4.320 -0.034 0.000 0.217 119 A C 2.833 179.929 177.584 -0.814 0.000 1.181 119 A CA 2.439 54.274 52.037 -0.337 0.000 0.623 119 A CB -0.698 18.233 19.000 -0.115 0.000 0.818 119 A HN 1.018 nan 8.150 nan 0.000 0.443 120 A N -0.148 122.189 122.820 -0.806 0.000 1.902 120 A HA 0.175 4.475 4.320 -0.034 0.000 0.217 120 A C 2.491 179.755 177.584 -0.533 0.000 1.181 120 A CA 2.041 53.523 52.037 -0.926 0.000 0.623 120 A CB -0.961 17.806 19.000 -0.388 0.000 0.818 120 A HN 1.024 nan 8.150 nan 0.000 0.443 121 A N -0.195 122.390 122.820 -0.391 0.000 1.898 121 A HA 0.201 4.501 4.320 -0.034 0.000 0.216 121 A C 2.483 179.987 177.584 -0.134 0.000 1.181 121 A CA 1.952 53.867 52.037 -0.202 0.000 0.620 121 A CB -0.943 17.951 19.000 -0.177 0.000 0.819 121 A HN 1.024 nan 8.150 nan 0.000 0.442 122 A N -0.421 122.280 122.820 -0.200 0.000 1.930 122 A HA 0.153 4.453 4.320 -0.034 0.000 0.217 122 A C 2.390 179.916 177.584 -0.097 0.000 1.175 122 A CA 1.818 53.779 52.037 -0.126 0.000 0.627 122 A CB -1.346 17.583 19.000 -0.118 0.000 0.815 122 A HN 0.705 nan 8.150 nan 0.000 0.443 123 G N -1.698 106.988 108.800 -0.190 0.000 2.446 123 G HA2 -0.293 3.647 3.960 -0.034 0.000 0.217 123 G HA3 -0.293 3.647 3.960 -0.034 0.000 0.217 123 G C 1.553 176.519 174.900 0.111 0.000 1.168 123 G CA 1.309 46.413 45.100 0.006 0.000 0.771 123 G HN 0.517 nan 8.290 nan 0.000 0.551 124 Y N 1.755 122.040 120.300 -0.026 0.000 2.200 124 Y HA 0.064 4.594 4.550 -0.034 0.000 0.290 124 Y C 3.035 178.924 175.900 -0.018 0.000 1.137 124 Y CA 1.002 59.121 58.100 0.031 0.000 1.163 124 Y CB -0.327 38.161 38.460 0.047 0.000 0.988 124 Y HN 0.261 nan 8.280 nan 0.000 0.518 125 A N -0.101 122.755 122.820 0.059 0.000 1.917 125 A HA -0.309 3.991 4.320 -0.034 0.000 0.219 125 A C 2.093 179.610 177.584 -0.113 0.000 1.182 125 A CA 2.142 54.154 52.037 -0.042 0.000 0.633 125 A CB -0.767 18.220 19.000 -0.022 0.000 0.819 125 A HN 0.630 nan 8.150 nan 0.000 0.448 126 Q N -1.268 118.490 119.800 -0.071 0.000 2.084 126 Q HA -0.162 4.158 4.340 -0.034 0.000 0.202 126 Q C 2.119 178.047 176.000 -0.120 0.000 0.978 126 Q CA 1.490 57.251 55.803 -0.069 0.000 0.844 126 Q CB -0.331 28.400 28.738 -0.012 0.000 0.898 126 Q HN 0.607 nan 8.270 nan 0.000 0.426 127 L N 0.535 121.669 121.223 -0.148 0.000 2.017 127 L HA -0.165 4.155 4.340 -0.034 0.000 0.208 127 L C 1.946 178.614 176.870 -0.336 0.000 1.073 127 L CA 1.578 56.291 54.840 -0.213 0.000 0.745 127 L CB -0.318 41.588 42.059 -0.256 0.000 0.894 127 L HN 0.198 nan 8.230 nan 0.000 0.432 128 L N -1.530 119.417 121.223 -0.460 0.000 2.083 128 L HA -0.186 4.134 4.340 -0.034 0.000 0.209 128 L C 2.545 178.990 176.870 -0.707 0.000 1.083 128 L CA 1.167 55.577 54.840 -0.716 0.000 0.752 128 L CB -0.801 40.788 42.059 -0.783 0.000 0.899 128 L HN 0.233 nan 8.230 nan 0.000 0.433 129 S N 0.029 115.482 115.700 -0.412 0.000 2.359 129 S HA -0.250 4.200 4.470 -0.034 0.000 0.223 129 S C 2.231 176.725 174.600 -0.175 0.000 1.039 129 S CA 1.399 59.453 58.200 -0.244 0.000 1.042 129 S CB -0.323 62.799 63.200 -0.130 0.000 0.915 129 S HN 0.513 nan 8.310 nan 0.000 0.439 130 A N 2.917 125.639 122.820 -0.163 0.000 1.881 130 A HA -0.294 4.006 4.320 -0.034 0.000 0.219 130 A C 2.020 179.531 177.584 -0.122 0.000 1.215 130 A CA 2.277 54.244 52.037 -0.116 0.000 0.648 130 A CB -1.282 17.659 19.000 -0.099 0.000 0.832 130 A HN 0.631 nan 8.150 nan 0.000 0.455 131 N N -0.664 117.918 118.700 -0.197 0.000 2.069 131 N HA -0.181 4.538 4.740 -0.034 0.000 0.191 131 N C 1.537 177.038 175.510 -0.016 0.000 1.031 131 N CA 1.992 54.950 53.050 -0.153 0.000 0.852 131 N CB -0.429 37.896 38.487 -0.270 0.000 1.018 131 N HN 0.345 nan 8.380 nan 0.000 0.423 132 F N 1.338 121.137 119.950 -0.252 0.000 2.365 132 F HA -0.018 4.489 4.527 -0.034 0.000 0.300 132 F C 1.583 177.289 175.800 -0.156 0.000 1.090 132 F CA 0.646 58.504 58.000 -0.236 0.000 1.408 132 F CB -0.568 38.294 39.000 -0.230 0.000 1.060 132 F HN 0.073 nan 8.300 nan 0.000 0.534 133 D N -0.626 119.810 120.400 0.059 0.000 2.349 133 D HA 0.034 4.653 4.640 -0.034 0.000 0.214 133 D C 1.345 177.638 176.300 -0.012 0.000 1.063 133 D CA 0.223 54.230 54.000 0.011 0.000 0.847 133 D CB 0.137 40.936 40.800 -0.002 0.000 0.933 133 D HN 0.196 nan 8.370 nan 0.000 0.513 134 S N -1.227 114.462 115.700 -0.018 0.000 2.632 134 S HA 0.193 4.642 4.470 -0.034 0.000 0.267 134 S C 1.581 176.163 174.600 -0.030 0.000 1.193 134 S CA -0.255 57.928 58.200 -0.028 0.000 1.003 134 S CB 1.603 64.779 63.200 -0.040 0.000 1.073 134 S HN -0.101 nan 8.310 nan 0.000 0.553 135 S N -1.128 114.554 115.700 -0.030 0.000 2.357 135 S HA 0.016 4.466 4.470 -0.034 0.000 0.221 135 S C 0.679 175.259 174.600 -0.032 0.000 1.031 135 S CA 0.881 59.065 58.200 -0.027 0.000 0.982 135 S CB -0.415 62.773 63.200 -0.021 0.000 0.853 135 S HN 0.811 nan 8.310 nan 0.000 0.458 136 V N 4.700 124.591 119.914 -0.038 0.000 2.250 136 V HA 0.511 4.611 4.120 -0.034 0.000 0.268 136 V C -2.645 173.416 176.094 -0.055 0.000 1.043 136 V CA -2.247 60.028 62.300 -0.041 0.000 0.814 136 V CB 1.305 33.111 31.823 -0.029 0.000 1.072 136 V HN 0.295 nan 8.190 nan 0.000 0.451 137 P HA 0.736 nan 4.420 nan 0.000 0.282 137 P C 0.127 177.326 177.300 -0.169 0.000 1.259 137 P CA 0.532 63.576 63.100 -0.094 0.000 0.826 137 P CB 1.853 33.490 31.700 -0.105 0.000 1.064 138 G N 0.452 109.103 108.800 -0.249 0.000 2.592 138 G HA2 -0.018 3.921 3.960 -0.034 0.000 0.684 138 G HA3 -0.018 3.921 3.960 -0.034 0.000 0.684 138 G C -1.388 173.318 174.900 -0.325 0.000 1.291 138 G CA -0.947 43.861 45.100 -0.487 0.000 0.891 138 G HN 0.299 nan 8.290 nan 0.000 0.544 139 F N 0.514 120.455 119.950 -0.015 0.000 2.425 139 F HA 0.503 5.010 4.527 -0.034 0.000 0.331 139 F C 1.407 177.186 175.800 -0.036 0.000 1.085 139 F CA -0.919 57.078 58.000 -0.005 0.000 1.028 139 F CB 1.377 40.379 39.000 0.003 0.000 1.177 139 F HN 0.439 nan 8.300 nan 0.000 0.487 140 D N 0.722 121.212 120.400 0.150 0.000 2.120 140 D HA 0.016 4.636 4.640 -0.034 0.000 0.202 140 D C -0.044 176.233 176.300 -0.038 0.000 0.972 140 D CA 1.588 55.611 54.000 0.039 0.000 0.837 140 D CB 0.413 41.221 40.800 0.012 0.000 0.989 140 D HN 0.093 nan 8.370 nan 0.000 0.469 141 V N 0.913 120.751 119.914 -0.128 0.000 2.623 141 V HA 0.124 4.224 4.120 -0.034 0.000 0.304 141 V C -0.716 175.214 176.094 -0.274 0.000 1.054 141 V CA -0.852 61.223 62.300 -0.376 0.000 0.882 141 V CB 2.510 33.839 31.823 -0.822 0.000 1.002 141 V HN 0.186 nan 8.190 nan 0.000 0.424 142 H N 5.571 124.456 119.070 -0.310 0.000 2.581 142 H HA 0.557 5.094 4.556 -0.032 0.000 0.308 142 H C -0.751 174.419 175.328 -0.264 0.000 1.040 142 H CA -0.466 55.413 56.048 -0.282 0.000 1.231 142 H CB 1.130 30.780 29.762 -0.186 0.000 1.396 142 H HN 0.546 nan 8.280 nan 0.000 0.467 143 L N 6.014 127.246 121.223 0.015 0.000 2.371 143 L HA 0.310 4.629 4.340 -0.034 0.000 0.272 143 L C -0.113 176.837 176.870 0.133 0.000 1.124 143 L CA -0.333 54.525 54.840 0.030 0.000 0.816 143 L CB 0.764 42.797 42.059 -0.044 0.000 1.129 143 L HN 0.415 nan 8.230 nan 0.000 0.448 144 L N 1.526 122.769 121.223 0.033 0.000 2.445 144 L HA 0.600 4.920 4.340 -0.034 0.000 0.262 144 L C 0.210 177.057 176.870 -0.038 0.000 0.974 144 L CA -0.576 54.248 54.840 -0.027 0.000 0.822 144 L CB 2.108 44.077 42.059 -0.149 0.000 1.339 144 L HN 0.651 nan 8.230 nan 0.000 0.409 145 G N 1.640 110.416 108.800 -0.040 0.000 2.522 145 G HA2 0.718 4.658 3.960 -0.034 0.000 0.304 145 G HA3 0.718 4.658 3.960 -0.034 0.000 0.304 145 G C -1.050 173.763 174.900 -0.145 0.000 1.210 145 G CA -0.452 44.614 45.100 -0.057 0.000 0.960 145 G HN 0.506 nan 8.290 nan 0.000 0.497 146 M N 0.412 119.927 119.600 -0.141 0.000 2.378 146 M HA 0.506 4.965 4.480 -0.034 0.000 0.289 146 M C 0.189 176.365 176.300 -0.207 0.000 1.136 146 M CA -0.583 54.587 55.300 -0.216 0.000 0.917 146 M CB 1.882 34.457 32.600 -0.041 0.000 1.669 146 M HN 0.744 nan 8.290 nan 0.000 0.461 147 G N 1.068 109.641 108.800 -0.380 0.000 2.588 147 G HA2 0.449 4.389 3.960 -0.034 0.000 0.281 147 G HA3 0.449 4.389 3.960 -0.034 0.000 0.281 147 G C 0.693 175.637 174.900 0.074 0.000 1.236 147 G CA -0.129 44.956 45.100 -0.026 0.000 0.969 147 G HN 0.976 nan 8.290 nan 0.000 0.504 148 G N -0.607 108.270 108.800 0.128 0.000 2.509 148 G HA2 -0.056 3.884 3.960 -0.034 0.000 0.218 148 G HA3 -0.056 3.884 3.960 -0.034 0.000 0.218 148 G C 1.139 176.103 174.900 0.107 0.000 1.124 148 G CA 1.157 46.318 45.100 0.102 0.000 0.776 148 G HN 0.619 nan 8.290 nan 0.000 0.547 149 E N 0.290 120.581 120.200 0.152 0.000 2.465 149 E HA 0.236 4.565 4.350 -0.034 0.000 0.195 149 E C 1.335 178.014 176.600 0.133 0.000 1.028 149 E CA 0.410 56.897 56.400 0.146 0.000 0.899 149 E CB -0.526 29.284 29.700 0.183 0.000 1.032 149 E HN 0.517 nan 8.360 nan 0.000 0.468 150 G N 2.310 111.170 108.800 0.100 0.000 2.159 150 G HA2 -0.314 3.626 3.960 -0.034 0.000 0.256 150 G HA3 -0.314 3.626 3.960 -0.034 0.000 0.256 150 G C 0.239 175.143 174.900 0.007 0.000 0.977 150 G CA 0.384 45.521 45.100 0.062 0.000 0.652 150 G HN 0.779 nan 8.290 nan 0.000 0.531 151 H N -0.186 118.830 119.070 -0.090 0.000 2.815 151 H HA 0.563 5.098 4.556 -0.034 0.000 0.350 151 H C 0.126 175.315 175.328 -0.231 0.000 1.080 151 H CA 0.442 56.318 56.048 -0.287 0.000 1.433 151 H CB 1.415 30.722 29.762 -0.758 0.000 1.432 151 H HN 0.906 nan 8.280 nan 0.000 0.592 152 V N 0.710 120.465 119.914 -0.264 0.000 2.962 152 V HA 0.374 4.474 4.120 -0.034 0.000 0.313 152 V C 0.125 176.150 176.094 -0.114 0.000 1.099 152 V CA -1.043 61.115 62.300 -0.237 0.000 0.971 152 V CB 1.592 33.307 31.823 -0.180 0.000 1.028 152 V HN 1.050 nan 8.190 nan 0.000 0.430 153 N N 1.791 120.462 118.700 -0.047 0.000 1.149 153 N HA -0.251 4.469 4.740 -0.034 0.000 0.118 153 N C 0.774 176.320 175.510 0.059 0.000 0.756 153 N CA 1.801 54.878 53.050 0.045 0.000 0.861 153 N CB -1.345 37.181 38.487 0.063 0.000 1.099 153 N HN 1.051 nan 8.380 nan 0.000 0.597 154 S N 0.475 116.214 115.700 0.066 0.000 2.526 154 S HA 0.431 4.881 4.470 -0.034 0.000 0.245 154 S C -0.177 174.467 174.600 0.072 0.000 1.103 154 S CA -0.330 57.930 58.200 0.100 0.000 1.095 154 S CB -0.111 63.221 63.200 0.218 0.000 0.826 154 S HN 0.236 nan 8.310 nan 0.000 0.468 155 L N 2.159 123.337 121.223 -0.075 0.000 2.259 155 L HA 0.519 4.839 4.340 -0.034 0.000 0.288 155 L C -0.688 176.100 176.870 -0.137 0.000 1.051 155 L CA -0.269 54.561 54.840 -0.017 0.000 0.824 155 L CB 0.147 42.203 42.059 -0.007 0.000 1.206 155 L HN 0.230 nan 8.230 nan 0.000 0.429 156 F N 3.329 123.318 119.950 0.066 0.000 2.450 156 F HA 0.521 5.027 4.527 -0.034 0.000 0.328 156 F C -1.858 173.974 175.800 0.052 0.000 1.068 156 F CA -2.522 55.512 58.000 0.057 0.000 1.007 156 F CB 0.862 39.854 39.000 -0.013 0.000 1.251 156 F HN 0.270 nan 8.300 nan 0.000 0.492 157 P HA 0.052 nan 4.420 nan 0.000 0.266 157 P C -0.396 176.977 177.300 0.121 0.000 1.195 157 P CA 0.588 63.775 63.100 0.146 0.000 0.768 157 P CB 0.368 32.148 31.700 0.132 0.000 0.838 158 D N -1.776 118.675 120.400 0.085 0.000 2.978 158 D HA -0.135 4.484 4.640 -0.034 0.000 0.205 158 D C 0.262 176.599 176.300 0.061 0.000 1.093 158 D CA 1.726 55.764 54.000 0.063 0.000 1.006 158 D CB -1.926 38.905 40.800 0.052 0.000 1.116 158 D HN 0.553 nan 8.370 nan 0.000 0.419 159 T N -2.116 112.487 114.554 0.082 0.000 2.874 159 T HA 0.339 4.669 4.350 -0.034 0.000 0.281 159 T C 1.088 175.823 174.700 0.058 0.000 0.994 159 T CA -0.516 61.629 62.100 0.074 0.000 1.015 159 T CB 1.690 70.626 68.868 0.113 0.000 1.028 159 T HN -0.300 nan 8.240 nan 0.000 0.523 160 D N 0.948 121.374 120.400 0.044 0.000 2.178 160 D HA -0.054 4.566 4.640 -0.034 0.000 0.201 160 D C 2.301 178.627 176.300 0.042 0.000 0.980 160 D CA 1.551 55.572 54.000 0.036 0.000 0.842 160 D CB -0.697 40.118 40.800 0.024 0.000 0.948 160 D HN 0.745 nan 8.370 nan 0.000 0.472 161 A N 0.568 123.421 122.820 0.055 0.000 1.902 161 A HA -0.136 4.164 4.320 -0.034 0.000 0.217 161 A C 2.390 180.009 177.584 0.059 0.000 1.181 161 A CA 1.270 53.343 52.037 0.059 0.000 0.623 161 A CB -0.810 18.237 19.000 0.078 0.000 0.818 161 A HN 0.202 nan 8.150 nan 0.000 0.443 162 V N -0.225 119.728 119.914 0.066 0.000 2.809 162 V HA -0.112 3.988 4.120 -0.034 0.000 0.256 162 V C 2.334 178.455 176.094 0.045 0.000 1.080 162 V CA 1.743 64.076 62.300 0.055 0.000 1.102 162 V CB -0.675 31.184 31.823 0.061 0.000 0.705 162 V HN 0.566 nan 8.190 nan 0.000 0.475 163 R N -0.076 120.449 120.500 0.043 0.000 2.240 163 R HA 0.028 4.348 4.340 -0.034 0.000 0.203 163 R C 0.783 177.102 176.300 0.032 0.000 1.011 163 R CA 0.006 56.126 56.100 0.035 0.000 1.007 163 R CB 0.008 30.327 30.300 0.032 0.000 0.911 163 R HN 0.428 nan 8.270 nan 0.000 0.468 164 E N 1.328 121.549 120.200 0.034 0.000 2.493 164 E HA -0.088 4.242 4.350 -0.034 0.000 0.255 164 E C 0.595 177.215 176.600 0.034 0.000 0.999 164 E CA 0.587 57.006 56.400 0.032 0.000 0.934 164 E CB 0.778 30.499 29.700 0.036 0.000 0.940 164 E HN 0.206 nan 8.360 nan 0.000 0.473 165 T N 0.443 115.015 114.554 0.029 0.000 3.010 165 T HA 0.192 4.522 4.350 -0.034 0.000 0.257 165 T C 1.061 175.779 174.700 0.030 0.000 1.020 165 T CA 0.182 62.299 62.100 0.028 0.000 0.938 165 T CB 0.209 69.090 68.868 0.022 0.000 1.049 165 T HN 0.387 nan 8.240 nan 0.000 0.522 166 E N 1.535 121.753 120.200 0.030 0.000 2.476 166 E HA 0.356 4.685 4.350 -0.034 0.000 0.193 166 E C 0.369 176.991 176.600 0.035 0.000 0.966 166 E CA -0.042 56.375 56.400 0.028 0.000 1.114 166 E CB 0.394 30.106 29.700 0.019 0.000 1.151 166 E HN 0.283 nan 8.360 nan 0.000 0.487 167 R N 0.714 121.232 120.500 0.030 0.000 2.594 167 R HA 0.246 4.566 4.340 -0.034 0.000 0.272 167 R C 0.980 177.311 176.300 0.052 0.000 1.074 167 R CA 0.093 56.211 56.100 0.029 0.000 1.105 167 R CB 0.516 30.826 30.300 0.016 0.000 1.008 167 R HN 0.235 nan 8.270 nan 0.000 0.472 168 L N 1.184 122.438 121.223 0.053 0.000 2.375 168 L HA 0.134 4.454 4.340 -0.034 0.000 0.215 168 L C -0.059 176.870 176.870 0.099 0.000 1.108 168 L CA 0.378 55.270 54.840 0.088 0.000 0.830 168 L CB 0.287 42.370 42.059 0.039 0.000 0.959 168 L HN 0.283 nan 8.230 nan 0.000 0.457 169 V N 0.079 120.035 119.914 0.070 0.000 2.777 169 V HA 0.463 4.562 4.120 -0.034 0.000 0.306 169 V C -0.463 175.648 176.094 0.028 0.000 1.112 169 V CA -0.896 61.451 62.300 0.078 0.000 0.917 169 V CB 2.215 34.114 31.823 0.126 0.000 1.018 169 V HN -0.086 nan 8.190 nan 0.000 0.426 170 V N 0.661 120.584 119.914 0.015 0.000 3.102 170 V HA 1.052 5.152 4.120 -0.034 0.000 0.312 170 V C 0.318 176.382 176.094 -0.050 0.000 1.135 170 V CA -0.465 61.823 62.300 -0.019 0.000 1.022 170 V CB 1.982 33.804 31.823 -0.001 0.000 1.056 170 V HN 1.073 nan 8.190 nan 0.000 0.436 171 G N 0.579 109.327 108.800 -0.087 0.000 2.390 171 G HA2 0.551 4.491 3.960 -0.034 0.000 0.270 171 G HA3 0.551 4.491 3.960 -0.034 0.000 0.270 171 G C -0.794 174.071 174.900 -0.058 0.000 1.211 171 G CA -0.469 44.559 45.100 -0.121 0.000 0.842 171 G HN 1.064 nan 8.290 nan 0.000 0.519 172 V N 2.100 121.993 119.914 -0.035 0.000 2.357 172 V HA 0.240 4.340 4.120 -0.034 0.000 0.284 172 V C 0.969 177.057 176.094 -0.010 0.000 1.018 172 V CA -0.032 62.269 62.300 0.003 0.000 0.841 172 V CB 1.386 33.246 31.823 0.061 0.000 0.991 172 V HN 0.962 nan 8.190 nan 0.000 0.437 173 S N 1.455 117.145 115.700 -0.017 0.000 2.535 173 S HA 0.047 4.497 4.470 -0.034 0.000 0.214 173 S C 0.574 175.164 174.600 -0.016 0.000 0.980 173 S CA 0.339 58.532 58.200 -0.012 0.000 0.907 173 S CB 0.004 63.195 63.200 -0.015 0.000 0.790 173 S HN 0.844 nan 8.310 nan 0.000 0.510 174 D N 1.116 121.495 120.400 -0.034 0.000 2.952 174 D HA 0.238 4.858 4.640 -0.034 0.000 0.373 174 D C -0.359 175.864 176.300 -0.129 0.000 1.360 174 D CA -0.419 53.543 54.000 -0.064 0.000 0.788 174 D CB 0.031 40.798 40.800 -0.054 0.000 1.192 174 D HN 0.119 nan 8.370 nan 0.000 0.462 175 S N 1.496 117.109 115.700 -0.145 0.000 2.552 175 S HA 0.139 4.589 4.470 -0.034 0.000 0.289 175 S C -1.118 173.244 174.600 -0.396 0.000 1.304 175 S CA -0.600 57.405 58.200 -0.325 0.000 1.063 175 S CB 0.944 64.025 63.200 -0.199 0.000 0.848 175 S HN 0.154 nan 8.310 nan 0.000 0.499 176 P HA 0.100 nan 4.420 nan 0.000 0.236 176 P C -0.517 176.584 177.300 -0.331 0.000 1.177 176 P CA 0.578 63.427 63.100 -0.419 0.000 0.773 176 P CB 0.115 31.560 31.700 -0.426 0.000 0.878 177 K N 1.698 121.864 120.400 -0.390 0.000 2.206 177 K HA 0.388 4.688 4.320 -0.034 0.000 0.264 177 K C -2.492 174.056 176.600 -0.086 0.000 0.967 177 K CA -2.512 53.682 56.287 -0.156 0.000 0.844 177 K CB 1.212 33.682 32.500 -0.049 0.000 1.099 177 K HN -0.016 nan 8.250 nan 0.000 0.441 178 P HA 0.101 nan 4.420 nan 0.000 0.271 178 P C -2.488 174.819 177.300 0.013 0.000 1.218 178 P CA -1.115 61.974 63.100 -0.017 0.000 0.780 178 P CB -0.127 31.567 31.700 -0.011 0.000 0.901 179 P HA 0.244 nan 4.420 nan 0.000 0.276 179 P C -1.995 175.308 177.300 0.005 0.000 1.244 179 P CA -1.995 61.110 63.100 0.010 0.000 0.801 179 P CB -0.082 31.629 31.700 0.018 0.000 1.006 180 P HA -0.039 nan 4.420 nan 0.000 0.221 180 P C 0.111 177.416 177.300 0.009 0.000 1.150 180 P CA 1.277 64.365 63.100 -0.020 0.000 0.800 180 P CB 0.462 32.150 31.700 -0.019 0.000 0.787 181 R N 0.141 120.673 120.500 0.054 0.000 2.338 181 R HA 0.585 4.905 4.340 -0.034 0.000 0.317 181 R C 0.016 176.388 176.300 0.120 0.000 0.968 181 R CA -0.493 55.661 56.100 0.090 0.000 0.849 181 R CB 1.754 32.157 30.300 0.171 0.000 1.128 181 R HN -0.037 nan 8.270 nan 0.000 0.448 182 R N 1.844 122.388 120.500 0.073 0.000 2.774 182 R HA 0.522 4.842 4.340 -0.034 0.000 0.272 182 R C -0.909 175.386 176.300 -0.008 0.000 1.000 182 R CA -0.635 55.508 56.100 0.072 0.000 0.906 182 R CB 1.982 32.341 30.300 0.099 0.000 1.227 182 R HN 0.445 nan 8.270 nan 0.000 0.468 183 I N 0.296 120.853 120.570 -0.022 0.000 2.404 183 I HA 0.461 4.611 4.170 -0.034 0.000 0.293 183 I C -0.330 175.771 176.117 -0.027 0.000 0.992 183 I CA -0.479 60.772 61.300 -0.082 0.000 1.149 183 I CB 2.260 40.170 38.000 -0.150 0.000 1.315 183 I HN 0.429 nan 8.210 nan 0.000 0.446 184 T N 6.290 120.844 114.554 0.001 0.000 2.933 184 T HA 0.506 4.836 4.350 -0.034 0.000 0.305 184 T C -0.698 174.051 174.700 0.082 0.000 1.092 184 T CA -0.518 61.613 62.100 0.052 0.000 1.008 184 T CB 0.998 69.909 68.868 0.073 0.000 1.102 184 T HN 0.179 nan 8.240 nan 0.000 0.469 185 L N 4.374 125.676 121.223 0.132 0.000 2.483 185 L HA 0.336 4.656 4.340 -0.034 0.000 0.276 185 L C 1.520 178.471 176.870 0.135 0.000 1.213 185 L CA 0.523 55.469 54.840 0.176 0.000 0.843 185 L CB 0.603 42.822 42.059 0.266 0.000 1.107 185 L HN 0.894 nan 8.230 nan 0.000 0.487 186 T N -0.501 114.130 114.554 0.129 0.000 2.897 186 T HA 0.423 4.753 4.350 -0.034 0.000 0.278 186 T C 1.428 176.186 174.700 0.097 0.000 0.981 186 T CA -0.810 61.348 62.100 0.096 0.000 0.973 186 T CB 0.529 69.447 68.868 0.083 0.000 1.092 186 T HN 0.409 nan 8.240 nan 0.000 0.543 187 L N 0.523 121.784 121.223 0.064 0.000 2.042 187 L HA 0.009 4.329 4.340 -0.034 0.000 0.210 187 L C -0.547 176.362 176.870 0.065 0.000 1.076 187 L CA 1.251 56.119 54.840 0.046 0.000 0.749 187 L CB -1.616 40.461 42.059 0.029 0.000 0.893 187 L HN 0.529 nan 8.230 nan 0.000 0.432 188 P HA -0.179 nan 4.420 nan 0.000 0.218 188 P C 1.392 178.777 177.300 0.141 0.000 1.148 188 P CA 1.754 64.902 63.100 0.080 0.000 0.822 188 P CB 0.021 31.768 31.700 0.079 0.000 0.784 189 A N -0.735 122.225 122.820 0.234 0.000 1.897 189 A HA -0.109 4.191 4.320 -0.034 0.000 0.215 189 A C 2.302 180.148 177.584 0.436 0.000 1.181 189 A CA 1.498 53.792 52.037 0.429 0.000 0.620 189 A CB -1.596 17.658 19.000 0.423 0.000 0.821 189 A HN 0.008 nan 8.150 nan 0.000 0.443 190 V N 0.253 120.334 119.914 0.278 0.000 2.332 190 V HA -0.319 3.780 4.120 -0.034 0.000 0.248 190 V C 2.462 178.628 176.094 0.121 0.000 1.055 190 V CA 2.241 64.644 62.300 0.173 0.000 1.038 190 V CB -0.965 30.811 31.823 -0.080 0.000 0.651 190 V HN 0.653 nan 8.190 nan 0.000 0.450 191 Q N -0.205 119.633 119.800 0.064 0.000 2.488 191 Q HA -0.092 4.228 4.340 -0.034 0.000 0.211 191 Q C 1.270 177.247 176.000 -0.038 0.000 0.967 191 Q CA 0.635 56.443 55.803 0.009 0.000 0.926 191 Q CB -0.215 28.520 28.738 -0.004 0.000 0.992 191 Q HN 0.532 nan 8.270 nan 0.000 0.506 192 N N 0.358 119.012 118.700 -0.076 0.000 2.389 192 N HA 0.043 4.763 4.740 -0.034 0.000 0.237 192 N C -1.240 174.153 175.510 -0.195 0.000 1.148 192 N CA -0.068 52.794 53.050 -0.313 0.000 0.854 192 N CB 0.393 38.351 38.487 -0.883 0.000 1.115 192 N HN -0.071 nan 8.380 nan 0.000 0.492 193 S N -0.644 115.073 115.700 0.027 0.000 2.509 193 S HA 0.358 4.808 4.470 -0.034 0.000 0.297 193 S C 1.183 175.803 174.600 0.033 0.000 1.118 193 S CA -0.769 57.503 58.200 0.120 0.000 1.074 193 S CB 2.264 65.599 63.200 0.225 0.000 1.038 193 S HN 0.262 nan 8.310 nan 0.000 0.498 194 R N 1.303 121.820 120.500 0.028 0.000 2.083 194 R HA -0.031 4.289 4.340 -0.034 0.000 0.237 194 R C 0.044 176.378 176.300 0.056 0.000 1.137 194 R CA 1.167 57.282 56.100 0.025 0.000 0.951 194 R CB 0.037 30.352 30.300 0.026 0.000 0.851 194 R HN 0.659 nan 8.270 nan 0.000 0.434 195 E N 0.068 120.307 120.200 0.065 0.000 2.293 195 E HA 0.347 4.677 4.350 -0.034 0.000 0.270 195 E C -1.453 175.183 176.600 0.059 0.000 0.879 195 E CA -0.616 55.857 56.400 0.122 0.000 0.756 195 E CB 3.126 32.994 29.700 0.279 0.000 1.208 195 E HN -0.188 nan 8.360 nan 0.000 0.428 196 V N 2.328 122.307 119.914 0.109 0.000 2.417 196 V HA 0.340 4.440 4.120 -0.034 0.000 0.291 196 V C -1.122 175.091 176.094 0.197 0.000 1.024 196 V CA -0.772 61.549 62.300 0.034 0.000 0.861 196 V CB 0.709 32.485 31.823 -0.078 0.000 0.985 196 V HN 0.582 nan 8.190 nan 0.000 0.436 197 W N 5.424 126.633 121.300 -0.152 0.000 2.417 197 W HA 0.710 5.351 4.660 -0.033 0.000 0.315 197 W C -0.829 175.535 176.519 -0.258 0.000 1.045 197 W CA -1.585 55.647 57.345 -0.188 0.000 1.221 197 W CB 1.159 30.566 29.460 -0.088 0.000 1.309 197 W HN 0.300 nan 8.180 nan 0.000 0.453 198 L N 4.058 125.149 121.223 -0.220 0.000 2.280 198 L HA 0.482 4.801 4.340 -0.034 0.000 0.287 198 L C -0.021 176.791 176.870 -0.096 0.000 1.023 198 L CA -0.668 53.990 54.840 -0.304 0.000 0.819 198 L CB 0.999 42.559 42.059 -0.831 0.000 1.212 198 L HN 0.005 nan 8.230 nan 0.000 0.420 199 V N 4.704 124.620 119.914 0.004 0.000 2.328 199 V HA 0.531 4.631 4.120 -0.034 0.000 0.278 199 V C -0.136 175.998 176.094 0.067 0.000 1.021 199 V CA -0.535 61.801 62.300 0.060 0.000 0.838 199 V CB 1.464 33.335 31.823 0.079 0.000 0.999 199 V HN 0.461 nan 8.190 nan 0.000 0.447 200 V N 3.523 123.502 119.914 0.108 0.000 2.623 200 V HA 0.644 4.743 4.120 -0.034 0.000 0.304 200 V C -0.269 175.888 176.094 0.106 0.000 1.054 200 V CA -0.329 62.042 62.300 0.118 0.000 0.882 200 V CB 2.114 34.055 31.823 0.197 0.000 1.002 200 V HN 0.772 nan 8.190 nan 0.000 0.424 201 S N 2.722 118.470 115.700 0.080 0.000 2.538 201 S HA 0.916 5.366 4.470 -0.034 0.000 0.288 201 S C -0.250 174.385 174.600 0.058 0.000 1.108 201 S CA 0.425 58.666 58.200 0.067 0.000 0.971 201 S CB 1.475 64.709 63.200 0.056 0.000 1.041 201 S HN 2.249 nan 8.310 nan 0.000 0.483 202 G N 1.809 110.639 108.800 0.050 0.000 2.674 202 G HA2 0.261 4.201 3.960 -0.034 0.000 0.686 202 G HA3 0.261 4.201 3.960 -0.034 0.000 0.686 202 G C 0.190 175.112 174.900 0.036 0.000 1.195 202 G CA 0.410 45.535 45.100 0.042 0.000 0.776 202 G HN 1.084 nan 8.290 nan 0.000 0.654 203 E N -0.107 120.110 120.200 0.029 0.000 2.153 203 E HA 0.163 4.493 4.350 -0.034 0.000 0.194 203 E C 2.844 179.459 176.600 0.025 0.000 0.988 203 E CA 2.666 59.079 56.400 0.022 0.000 0.811 203 E CB -0.430 29.280 29.700 0.018 0.000 0.746 203 E HN 2.296 nan 8.360 nan 0.000 0.466 204 A N 0.603 123.443 122.820 0.033 0.000 2.070 204 A HA -0.123 4.176 4.320 -0.034 0.000 0.220 204 A C 2.026 179.635 177.584 0.043 0.000 1.159 204 A CA 1.611 53.671 52.037 0.038 0.000 0.656 204 A CB -0.000 19.027 19.000 0.047 0.000 0.800 204 A HN 0.293 nan 8.150 nan 0.000 0.453 205 K N -0.516 119.910 120.400 0.043 0.000 2.367 205 K HA 0.332 4.631 4.320 -0.034 0.000 0.194 205 K C 1.909 178.526 176.600 0.028 0.000 1.027 205 K CA 0.796 57.112 56.287 0.048 0.000 1.075 205 K CB -0.453 32.086 32.500 0.065 0.000 0.845 205 K HN 0.377 nan 8.250 nan 0.000 0.529 206 A N 2.261 125.088 122.820 0.012 0.000 1.917 206 A HA -0.221 4.079 4.320 -0.034 0.000 0.219 206 A C 1.693 179.257 177.584 -0.032 0.000 1.182 206 A CA 1.978 54.006 52.037 -0.015 0.000 0.633 206 A CB -0.327 18.665 19.000 -0.013 0.000 0.819 206 A HN 0.168 nan 8.150 nan 0.000 0.448 207 D N -0.141 120.251 120.400 -0.014 0.000 2.097 207 D HA -0.042 4.578 4.640 -0.034 0.000 0.195 207 D C 2.285 178.570 176.300 -0.025 0.000 0.989 207 D CA 1.599 55.588 54.000 -0.018 0.000 0.827 207 D CB -0.490 40.310 40.800 0.001 0.000 0.966 207 D HN 0.425 nan 8.370 nan 0.000 0.456 208 A N 0.698 123.517 122.820 -0.001 0.000 1.898 208 A HA -0.118 4.182 4.320 -0.034 0.000 0.216 208 A C 2.558 180.123 177.584 -0.033 0.000 1.181 208 A CA 1.096 53.141 52.037 0.013 0.000 0.620 208 A CB -0.749 18.285 19.000 0.056 0.000 0.819 208 A HN 0.128 nan 8.150 nan 0.000 0.442 209 V N -0.020 119.846 119.914 -0.080 0.000 2.255 209 V HA -0.309 3.791 4.120 -0.034 0.000 0.247 209 V C 3.083 178.929 176.094 -0.414 0.000 1.051 209 V CA 2.169 64.277 62.300 -0.319 0.000 1.018 209 V CB -1.293 30.379 31.823 -0.251 0.000 0.641 209 V HN 0.625 nan 8.190 nan 0.000 0.445 210 A N -0.256 122.420 122.820 -0.240 0.000 1.902 210 A HA -0.126 4.173 4.320 -0.034 0.000 0.217 210 A C 2.404 179.891 177.584 -0.161 0.000 1.181 210 A CA 2.233 54.148 52.037 -0.203 0.000 0.623 210 A CB -0.794 18.131 19.000 -0.124 0.000 0.818 210 A HN 0.597 nan 8.150 nan 0.000 0.443 211 A N -0.259 122.496 122.820 -0.107 0.000 1.898 211 A HA 0.204 4.504 4.320 -0.034 0.000 0.216 211 A C 2.513 180.065 177.584 -0.053 0.000 1.181 211 A CA 2.039 54.041 52.037 -0.059 0.000 0.620 211 A CB -1.000 17.987 19.000 -0.021 0.000 0.819 211 A HN 1.014 nan 8.150 nan 0.000 0.442 212 A N -0.575 122.207 122.820 -0.064 0.000 1.873 212 A HA 0.015 4.315 4.320 -0.034 0.000 0.215 212 A C 2.201 179.769 177.584 -0.028 0.000 1.186 212 A CA 1.709 53.763 52.037 0.027 0.000 0.616 212 A CB -0.992 18.139 19.000 0.219 0.000 0.823 212 A HN 0.394 nan 8.150 nan 0.000 0.442 213 V N 0.049 119.785 119.914 -0.296 0.000 2.392 213 V HA -0.191 3.909 4.120 -0.034 0.000 0.249 213 V C 2.665 178.688 176.094 -0.118 0.000 1.059 213 V CA 1.904 64.032 62.300 -0.286 0.000 1.051 213 V CB -1.262 30.245 31.823 -0.527 0.000 0.658 213 V HN 0.633 nan 8.190 nan 0.000 0.455 214 G N -0.793 107.942 108.800 -0.109 0.000 2.598 214 G HA2 0.252 4.192 3.960 -0.034 0.000 0.215 214 G HA3 0.252 4.192 3.960 -0.034 0.000 0.215 214 G C 1.141 176.029 174.900 -0.020 0.000 1.131 214 G CA 0.724 45.788 45.100 -0.059 0.000 0.785 214 G HN 1.126 nan 8.290 nan 0.000 0.539 215 G N -1.045 107.756 108.800 0.002 0.000 2.207 215 G HA2 0.214 4.154 3.960 -0.034 0.000 0.216 215 G HA3 0.214 4.154 3.960 -0.034 0.000 0.216 215 G C 0.404 175.316 174.900 0.020 0.000 1.053 215 G CA 0.122 45.235 45.100 0.022 0.000 0.764 215 G HN 1.210 nan 8.290 nan 0.000 0.495 216 A N -0.294 122.539 122.820 0.021 0.000 2.409 216 A HA 0.495 4.795 4.320 -0.034 0.000 0.246 216 A C 0.750 178.352 177.584 0.030 0.000 1.099 216 A CA 0.515 52.566 52.037 0.022 0.000 0.789 216 A CB 0.274 19.288 19.000 0.024 0.000 1.053 216 A HN 0.621 nan 8.150 nan 0.000 0.503 217 D N 0.392 120.809 120.400 0.027 0.000 2.434 217 D HA 0.154 4.774 4.640 -0.034 0.000 0.252 217 D C -1.620 174.702 176.300 0.036 0.000 1.185 217 D CA -1.495 52.522 54.000 0.029 0.000 0.886 217 D CB 0.904 41.720 40.800 0.026 0.000 1.148 217 D HN 0.078 nan 8.370 nan 0.000 0.483 218 P HA -0.135 nan 4.420 nan 0.000 0.219 218 P C 1.502 178.828 177.300 0.043 0.000 1.146 218 P CA 0.427 63.551 63.100 0.041 0.000 0.808 218 P CB 0.327 32.048 31.700 0.035 0.000 0.779 219 V N 0.191 120.129 119.914 0.041 0.000 2.490 219 V HA -0.219 3.880 4.120 -0.034 0.000 0.250 219 V C 1.840 177.966 176.094 0.053 0.000 1.061 219 V CA 2.053 64.381 62.300 0.046 0.000 1.064 219 V CB -0.975 30.871 31.823 0.039 0.000 0.670 219 V HN 0.159 nan 8.190 nan 0.000 0.461 220 D N -0.652 119.777 120.400 0.048 0.000 2.201 220 D HA 0.127 4.747 4.640 -0.034 0.000 0.209 220 D C 0.736 177.072 176.300 0.060 0.000 0.961 220 D CA 0.804 54.835 54.000 0.051 0.000 0.861 220 D CB 0.476 41.300 40.800 0.040 0.000 0.997 220 D HN 0.278 nan 8.370 nan 0.000 0.486 221 I N 1.820 122.423 120.570 0.056 0.000 2.563 221 I HA 0.144 4.293 4.170 -0.034 0.000 0.276 221 I C -1.988 174.165 176.117 0.059 0.000 1.074 221 I CA -1.739 59.598 61.300 0.062 0.000 1.124 221 I CB 1.978 40.013 38.000 0.058 0.000 1.225 221 I HN -0.331 nan 8.210 nan 0.000 0.482 222 P HA -0.156 nan 4.420 nan 0.000 0.216 222 P C 1.640 178.954 177.300 0.024 0.000 1.150 222 P CA 1.361 64.478 63.100 0.029 0.000 0.843 222 P CB 0.464 32.168 31.700 0.007 0.000 0.787 223 A N 0.019 122.863 122.820 0.039 0.000 2.076 223 A HA -0.123 4.177 4.320 -0.034 0.000 0.220 223 A C 2.251 179.914 177.584 0.130 0.000 1.160 223 A CA 1.812 53.889 52.037 0.066 0.000 0.653 223 A CB -1.489 17.604 19.000 0.156 0.000 0.801 223 A HN 0.212 nan 8.150 nan 0.000 0.455 224 A N -0.786 122.109 122.820 0.126 0.000 2.070 224 A HA 0.157 4.457 4.320 -0.034 0.000 0.220 224 A C 2.058 179.693 177.584 0.085 0.000 1.159 224 A CA 1.608 53.719 52.037 0.124 0.000 0.656 224 A CB -0.764 18.286 19.000 0.083 0.000 0.800 224 A HN 0.771 nan 8.150 nan 0.000 0.453 225 G N -1.528 107.302 108.800 0.050 0.000 3.088 225 G HA2 0.391 4.331 3.960 -0.034 0.000 0.217 225 G HA3 0.391 4.331 3.960 -0.034 0.000 0.217 225 G C 0.567 175.468 174.900 0.003 0.000 1.159 225 G CA 0.564 45.681 45.100 0.029 0.000 0.760 225 G HN 0.719 nan 8.290 nan 0.000 0.550 226 A N 1.155 123.964 122.820 -0.017 0.000 3.004 226 A HA 0.562 4.862 4.320 -0.034 0.000 0.286 226 A C 0.002 177.544 177.584 -0.070 0.000 1.632 226 A CA -0.323 51.662 52.037 -0.086 0.000 1.339 226 A CB -0.552 18.352 19.000 -0.159 0.000 1.136 226 A HN 0.817 nan 8.150 nan 0.000 0.577 227 V N -0.047 119.849 119.914 -0.029 0.000 2.588 227 V HA 0.912 5.012 4.120 -0.034 0.000 0.304 227 V C 0.371 176.466 176.094 0.002 0.000 1.042 227 V CA -0.160 62.141 62.300 0.002 0.000 0.877 227 V CB 1.109 32.952 31.823 0.035 0.000 0.996 227 V HN 0.726 nan 8.190 nan 0.000 0.425 228 G N 3.185 111.996 108.800 0.017 0.000 2.537 228 G HA2 0.436 4.376 3.960 -0.034 0.000 0.273 228 G HA3 0.436 4.376 3.960 -0.034 0.000 0.273 228 G C 0.347 175.261 174.900 0.023 0.000 1.189 228 G CA -0.707 44.411 45.100 0.029 0.000 0.881 228 G HN 0.898 nan 8.290 nan 0.000 0.535 229 R N -0.374 120.132 120.500 0.010 0.000 2.075 229 R HA -0.023 4.297 4.340 -0.034 0.000 0.232 229 R C 2.219 178.525 176.300 0.011 0.000 1.126 229 R CA 1.785 57.883 56.100 -0.004 0.000 0.963 229 R CB 0.077 30.360 30.300 -0.030 0.000 0.858 229 R HN 0.714 nan 8.270 nan 0.000 0.435 230 E N -0.478 119.738 120.200 0.027 0.000 2.201 230 E HA 0.061 4.391 4.350 -0.034 0.000 0.193 230 E C 0.026 176.657 176.600 0.052 0.000 0.957 230 E CA 0.276 56.697 56.400 0.036 0.000 0.858 230 E CB 0.514 30.238 29.700 0.041 0.000 0.816 230 E HN 0.205 nan 8.360 nan 0.000 0.475 231 R N -0.706 119.838 120.500 0.072 0.000 2.728 231 R HA 0.430 4.749 4.340 -0.034 0.000 0.274 231 R C -1.454 174.905 176.300 0.097 0.000 1.032 231 R CA -0.784 55.365 56.100 0.083 0.000 0.866 231 R CB 1.103 31.455 30.300 0.085 0.000 1.263 231 R HN -0.245 nan 8.270 nan 0.000 0.475 232 T N 1.230 115.836 114.554 0.088 0.000 2.812 232 T HA 0.462 4.792 4.350 -0.034 0.000 0.282 232 T C -0.827 173.894 174.700 0.035 0.000 0.990 232 T CA -0.671 61.461 62.100 0.053 0.000 0.960 232 T CB 1.720 70.622 68.868 0.056 0.000 0.948 232 T HN 0.326 nan 8.240 nan 0.000 0.438 233 V N 3.365 123.251 119.914 -0.047 0.000 2.409 233 V HA 0.399 4.499 4.120 -0.034 0.000 0.291 233 V C -1.081 174.885 176.094 -0.214 0.000 1.020 233 V CA -1.064 61.163 62.300 -0.122 0.000 0.848 233 V CB 1.253 32.835 31.823 -0.403 0.000 0.990 233 V HN 0.888 nan 8.190 nan 0.000 0.430 234 W N 5.643 126.914 121.300 -0.047 0.000 2.311 234 W HA 0.611 5.271 4.660 0.001 0.000 0.317 234 W C -0.227 176.266 176.519 -0.043 0.000 1.065 234 W CA -0.431 56.899 57.345 -0.024 0.000 1.364 234 W CB 0.957 30.406 29.460 -0.018 0.000 1.233 234 W HN 0.361 nan 8.180 nan 0.000 0.409 235 L N 6.318 127.608 121.223 0.111 0.000 2.270 235 L HA 0.499 4.819 4.340 -0.034 0.000 0.286 235 L C 0.149 177.117 176.870 0.164 0.000 1.059 235 L CA -0.935 53.966 54.840 0.102 0.000 0.839 235 L CB -0.262 41.808 42.059 0.019 0.000 1.221 235 L HN 0.170 nan 8.230 nan 0.000 0.431 236 V N -0.966 119.056 119.914 0.180 0.000 3.001 236 V HA 0.656 4.756 4.120 -0.034 0.000 0.314 236 V C -0.640 175.534 176.094 0.133 0.000 1.099 236 V CA -0.969 61.425 62.300 0.157 0.000 0.989 236 V CB 2.170 34.080 31.823 0.145 0.000 1.040 236 V HN 0.620 nan 8.190 nan 0.000 0.434 237 D N 0.909 121.372 120.400 0.105 0.000 2.432 237 D HA 0.285 4.904 4.640 -0.034 0.000 0.258 237 D C 0.792 177.121 176.300 0.049 0.000 1.146 237 D CA -0.470 53.582 54.000 0.087 0.000 1.015 237 D CB 0.918 41.766 40.800 0.079 0.000 1.107 237 D HN 0.540 nan 8.370 nan 0.000 0.529 238 E N 0.314 120.534 120.200 0.033 0.000 2.077 238 E HA -0.171 4.159 4.350 -0.034 0.000 0.193 238 E C 1.909 178.515 176.600 0.010 0.000 0.989 238 E CA 1.565 57.971 56.400 0.011 0.000 0.800 238 E CB -0.587 29.116 29.700 0.005 0.000 0.746 238 E HN 0.648 nan 8.360 nan 0.000 0.452 239 A N 1.664 124.496 122.820 0.019 0.000 1.902 239 A HA -0.087 4.213 4.320 -0.034 0.000 0.217 239 A C 2.420 180.013 177.584 0.015 0.000 1.181 239 A CA 2.047 54.094 52.037 0.016 0.000 0.623 239 A CB -0.536 18.478 19.000 0.022 0.000 0.818 239 A HN 0.272 nan 8.150 nan 0.000 0.443 240 A N -0.710 122.126 122.820 0.026 0.000 2.066 240 A HA 0.334 4.634 4.320 -0.034 0.000 0.218 240 A C 2.142 179.724 177.584 -0.003 0.000 1.157 240 A CA 1.505 53.558 52.037 0.027 0.000 0.670 240 A CB -0.568 18.470 19.000 0.063 0.000 0.804 240 A HN 1.034 nan 8.150 nan 0.000 0.453 241 A N -0.766 122.047 122.820 -0.011 0.000 2.251 241 A HA 0.522 4.822 4.320 -0.034 0.000 0.209 241 A C 2.004 179.558 177.584 -0.049 0.000 1.187 241 A CA 0.924 52.936 52.037 -0.043 0.000 0.823 241 A CB -0.519 18.461 19.000 -0.034 0.000 0.846 241 A HN 0.820 nan 8.150 nan 0.000 0.486 242 A N -0.208 122.592 122.820 -0.033 0.000 2.121 242 A HA -0.025 4.275 4.320 -0.034 0.000 0.218 242 A C 1.796 179.357 177.584 -0.038 0.000 1.154 242 A CA 1.077 53.096 52.037 -0.030 0.000 0.679 242 A CB -0.114 18.876 19.000 -0.016 0.000 0.795 242 A HN 0.230 nan 8.150 nan 0.000 0.458 243 K N -0.552 119.818 120.400 -0.051 0.000 2.358 243 K HA 0.324 4.624 4.320 -0.034 0.000 0.197 243 K C 0.297 176.854 176.600 -0.072 0.000 1.025 243 K CA -0.094 56.161 56.287 -0.055 0.000 1.104 243 K CB -0.017 32.451 32.500 -0.052 0.000 0.855 243 K HN 0.446 nan 8.250 nan 0.000 0.531 244 L N 0.000 121.171 121.223 -0.086 0.000 2.949 244 L HA 0.000 4.320 4.340 -0.034 0.000 0.249 244 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 244 L CB 0.000 41.988 42.059 -0.119 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502