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 1hjz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVLFEAKVG DITLKLAQGD ITQYPAKAIV NAANKRLEHG GGVAYAIAKA DATA SEQUENCE CAGDAGLYTE ISKKAMREQF GRDYIDHGEV VVTPAMNLEE RGIKYVFHTV DATA SEQUENCE GPIcSGMWSE ELKEKLYKAF LGPLEKAEEM GVESIAFPAV SAGIYGcDLE DATA SEQUENCE KVVETFLEAV KNFKGSAVKE VALVIYDRKS AEVALKVFER SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 E N 3.837 124.028 120.200 -0.015 0.000 2.165 2 E HA 0.665 5.014 4.350 -0.001 0.000 0.266 2 E C -1.532 175.072 176.600 0.007 0.000 0.889 2 E CA -0.739 55.653 56.400 -0.014 0.000 0.756 2 E CB 1.545 31.226 29.700 -0.032 0.000 1.131 2 E HN 0.609 nan 8.360 nan 0.000 0.411 3 V N 7.048 126.973 119.914 0.018 0.000 2.408 3 V HA 0.077 4.196 4.120 -0.001 0.000 0.267 3 V C 1.110 177.212 176.094 0.014 0.000 1.047 3 V CA 0.055 62.376 62.300 0.035 0.000 0.937 3 V CB 0.888 32.741 31.823 0.050 0.000 0.999 3 V HN 0.820 nan 8.190 nan 0.000 0.472 4 L N 4.698 125.924 121.223 0.005 0.000 2.477 4 L HA 0.370 4.709 4.340 -0.001 0.000 0.220 4 L C 0.221 177.155 176.870 0.107 0.000 1.106 4 L CA 0.829 55.678 54.840 0.015 0.000 0.851 4 L CB 0.093 42.129 42.059 -0.038 0.000 0.994 4 L HN 0.522 nan 8.230 nan 0.000 0.462 5 F N -0.129 119.771 119.950 -0.083 0.000 2.665 5 F HA 0.464 4.991 4.527 -0.001 0.000 0.308 5 F C -1.030 174.801 175.800 0.052 0.000 1.112 5 F CA -0.717 57.272 58.000 -0.018 0.000 0.972 5 F CB 1.841 40.811 39.000 -0.050 0.000 1.295 5 F HN -0.225 nan 8.300 nan 0.000 0.440 6 E N 3.785 123.837 120.200 -0.247 0.000 2.354 6 E HA 0.753 5.102 4.350 -0.001 0.000 0.283 6 E C -2.031 174.485 176.600 -0.140 0.000 0.938 6 E CA -0.700 55.683 56.400 -0.027 0.000 0.777 6 E CB 2.089 31.774 29.700 -0.025 0.000 1.222 6 E HN 1.052 nan 8.360 nan 0.000 0.423 7 A N 3.160 126.029 122.820 0.081 0.000 2.522 7 A HA 0.436 4.756 4.320 -0.001 0.000 0.291 7 A C -1.779 175.878 177.584 0.121 0.000 1.039 7 A CA -0.937 51.144 52.037 0.073 0.000 0.643 7 A CB 1.245 20.316 19.000 0.119 0.000 1.310 7 A HN 0.349 nan 8.150 nan 0.000 0.436 8 K N 0.911 121.361 120.400 0.084 0.000 2.312 8 K HA 0.551 4.870 4.320 -0.001 0.000 0.287 8 K C -0.904 175.740 176.600 0.073 0.000 1.062 8 K CA -0.082 56.249 56.287 0.074 0.000 0.934 8 K CB 1.104 33.634 32.500 0.050 0.000 1.027 8 K HN 0.539 nan 8.250 nan 0.000 0.478 9 V N 1.590 121.543 119.914 0.065 0.000 2.638 9 V HA 0.458 4.577 4.120 -0.001 0.000 0.306 9 V C 0.908 177.018 176.094 0.026 0.000 1.052 9 V CA -0.144 62.174 62.300 0.030 0.000 0.885 9 V CB 1.368 33.190 31.823 -0.002 0.000 0.999 9 V HN 1.050 nan 8.190 nan 0.000 0.424 10 G N 4.491 113.298 108.800 0.010 0.000 2.629 10 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.313 10 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.313 10 G C 0.224 175.138 174.900 0.024 0.000 1.217 10 G CA 0.888 45.998 45.100 0.016 0.000 0.994 10 G HN 0.715 nan 8.290 nan 0.000 0.549 11 D N 1.113 121.539 120.400 0.044 0.000 2.402 11 D HA 0.328 4.967 4.640 -0.001 0.000 0.216 11 D C 1.119 177.472 176.300 0.088 0.000 1.128 11 D CA 0.673 54.693 54.000 0.033 0.000 0.833 11 D CB 0.472 41.247 40.800 -0.042 0.000 0.971 11 D HN 0.698 nan 8.370 nan 0.000 0.503 12 I N -2.795 117.843 120.570 0.115 0.000 3.466 12 I HA 0.506 4.675 4.170 -0.001 0.000 0.311 12 I C -0.847 175.335 176.117 0.108 0.000 1.155 12 I CA -0.739 60.638 61.300 0.127 0.000 0.959 12 I CB 1.290 39.395 38.000 0.175 0.000 1.332 12 I HN -0.416 nan 8.210 nan 0.000 0.483 13 T N 3.800 118.424 114.554 0.117 0.000 2.743 13 T HA 0.549 4.899 4.350 -0.001 0.000 0.292 13 T C -0.299 174.494 174.700 0.155 0.000 0.972 13 T CA -0.169 62.003 62.100 0.119 0.000 0.967 13 T CB 0.666 69.597 68.868 0.105 0.000 0.926 13 T HN 0.483 nan 8.240 nan 0.000 0.459 14 L N 4.340 125.672 121.223 0.181 0.000 2.309 14 L HA 0.624 4.964 4.340 -0.001 0.000 0.282 14 L C -0.478 176.591 176.870 0.331 0.000 1.036 14 L CA -0.082 54.908 54.840 0.251 0.000 0.806 14 L CB 0.678 42.878 42.059 0.235 0.000 1.220 14 L HN 0.469 nan 8.230 nan 0.000 0.429 15 K N 4.653 125.249 120.400 0.327 0.000 2.426 15 K HA 0.579 4.899 4.320 -0.001 0.000 0.251 15 K C -1.756 174.967 176.600 0.205 0.000 0.941 15 K CA -0.936 55.522 56.287 0.285 0.000 0.808 15 K CB 2.437 35.074 32.500 0.228 0.000 1.265 15 K HN 0.484 nan 8.250 nan 0.000 0.432 16 L N 2.006 123.262 121.223 0.055 0.000 2.298 16 L HA 0.654 4.993 4.340 -0.001 0.000 0.284 16 L C -1.256 175.543 176.870 -0.119 0.000 1.013 16 L CA -0.083 54.603 54.840 -0.257 0.000 0.824 16 L CB 1.218 42.776 42.059 -0.836 0.000 1.221 16 L HN 0.775 nan 8.230 nan 0.000 0.418 17 A N 4.631 127.391 122.820 -0.101 0.000 2.380 17 A HA 0.707 5.026 4.320 -0.001 0.000 0.315 17 A C -1.108 176.440 177.584 -0.058 0.000 1.101 17 A CA -0.613 51.414 52.037 -0.017 0.000 0.771 17 A CB 1.372 20.456 19.000 0.140 0.000 1.287 17 A HN 0.715 nan 8.150 nan 0.000 0.436 18 Q N 0.863 120.636 119.800 -0.045 0.000 2.348 18 Q HA 0.558 4.897 4.340 -0.001 0.000 0.265 18 Q C -0.090 175.850 176.000 -0.099 0.000 0.998 18 Q CA 0.124 55.879 55.803 -0.080 0.000 0.831 18 Q CB 1.272 29.959 28.738 -0.086 0.000 1.251 18 Q HN 1.493 nan 8.270 nan 0.000 0.456 19 G N 2.485 111.197 108.800 -0.148 0.000 2.333 19 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.288 19 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.288 19 G C -1.855 172.953 174.900 -0.153 0.000 1.286 19 G CA -0.815 44.155 45.100 -0.218 0.000 0.865 19 G HN 0.541 nan 8.290 nan 0.000 0.506 20 D N 0.310 120.673 120.400 -0.062 0.000 2.316 20 D HA 0.265 4.904 4.640 -0.001 0.000 0.245 20 D C 1.575 177.957 176.300 0.137 0.000 1.171 20 D CA -0.494 53.605 54.000 0.165 0.000 0.856 20 D CB 1.304 42.221 40.800 0.195 0.000 1.090 20 D HN 0.395 nan 8.370 nan 0.000 0.476 21 I N 3.182 123.834 120.570 0.136 0.000 2.423 21 I HA -0.272 3.897 4.170 -0.001 0.000 0.254 21 I C 1.777 177.942 176.117 0.081 0.000 1.151 21 I CA 1.386 62.741 61.300 0.091 0.000 1.421 21 I CB 0.157 38.175 38.000 0.030 0.000 1.079 21 I HN 0.474 nan 8.210 nan 0.000 0.431 22 T N -2.456 112.132 114.554 0.056 0.000 3.163 22 T HA -0.061 4.288 4.350 -0.001 0.000 0.260 22 T C 1.291 176.002 174.700 0.020 0.000 1.156 22 T CA 0.628 62.736 62.100 0.013 0.000 1.072 22 T CB -0.112 68.746 68.868 -0.016 0.000 0.937 22 T HN 0.533 nan 8.240 nan 0.000 0.528 23 Q N -0.793 119.039 119.800 0.052 0.000 2.171 23 Q HA 0.286 4.625 4.340 -0.001 0.000 0.218 23 Q C -0.799 175.213 176.000 0.020 0.000 0.822 23 Q CA -0.512 55.303 55.803 0.021 0.000 0.987 23 Q CB 0.546 29.291 28.738 0.013 0.000 1.144 23 Q HN 0.634 nan 8.270 nan 0.000 0.494 24 Y N 3.790 124.072 120.300 -0.030 0.000 2.377 24 Y HA 0.137 4.686 4.550 -0.001 0.000 0.330 24 Y C -1.936 173.946 175.900 -0.031 0.000 1.108 24 Y CA -2.290 55.794 58.100 -0.026 0.000 1.308 24 Y CB 0.923 39.371 38.460 -0.019 0.000 1.216 24 Y HN -0.009 nan 8.280 nan 0.000 0.518 25 P HA 0.220 nan 4.420 nan 0.000 0.244 25 P C -1.398 175.850 177.300 -0.088 0.000 1.769 25 P CA 0.312 63.244 63.100 -0.279 0.000 1.102 25 P CB -0.200 31.298 31.700 -0.337 0.000 1.937 26 A N 2.238 125.106 122.820 0.079 0.000 2.498 26 A HA 0.399 4.718 4.320 -0.001 0.000 0.298 26 A C 1.071 178.667 177.584 0.020 0.000 1.075 26 A CA -0.747 51.362 52.037 0.121 0.000 0.714 26 A CB 1.597 20.733 19.000 0.227 0.000 1.299 26 A HN 0.189 nan 8.150 nan 0.000 0.407 27 K N 0.268 120.669 120.400 0.002 0.000 2.217 27 K HA 0.188 4.508 4.320 -0.001 0.000 0.202 27 K C 0.483 177.044 176.600 -0.065 0.000 1.051 27 K CA 1.540 57.816 56.287 -0.019 0.000 0.952 27 K CB -0.006 32.511 32.500 0.029 0.000 0.736 27 K HN 0.871 nan 8.250 nan 0.000 0.453 28 A N 1.352 124.072 122.820 -0.166 0.000 2.422 28 A HA 0.539 4.858 4.320 -0.001 0.000 0.302 28 A C -0.752 176.608 177.584 -0.374 0.000 1.041 28 A CA -1.001 50.803 52.037 -0.388 0.000 0.708 28 A CB 0.834 19.245 19.000 -0.981 0.000 1.257 28 A HN 0.338 nan 8.150 nan 0.000 0.414 29 I N -0.097 120.279 120.570 -0.324 0.000 2.530 29 I HA 0.819 4.988 4.170 -0.001 0.000 0.297 29 I C -0.872 175.056 176.117 -0.314 0.000 1.011 29 I CA -1.110 60.029 61.300 -0.268 0.000 1.107 29 I CB 1.947 39.863 38.000 -0.140 0.000 1.285 29 I HN 0.235 nan 8.210 nan 0.000 0.436 30 V N 4.047 123.751 119.914 -0.350 0.000 2.509 30 V HA 0.312 4.431 4.120 -0.001 0.000 0.284 30 V C -0.043 175.959 176.094 -0.154 0.000 1.047 30 V CA -0.365 61.764 62.300 -0.285 0.000 0.952 30 V CB 1.325 32.844 31.823 -0.506 0.000 0.988 30 V HN 0.839 nan 8.190 nan 0.000 0.469 31 N N 3.062 121.687 118.700 -0.126 0.000 2.400 31 N HA 0.529 5.268 4.740 -0.001 0.000 0.288 31 N C -0.337 175.189 175.510 0.027 0.000 1.024 31 N CA -0.391 52.617 53.050 -0.070 0.000 0.894 31 N CB 1.765 40.172 38.487 -0.133 0.000 1.173 31 N HN 0.823 nan 8.380 nan 0.000 0.487 32 A N 2.594 125.433 122.820 0.031 0.000 2.666 32 A HA 0.668 4.987 4.320 -0.001 0.000 0.312 32 A C 0.130 177.743 177.584 0.049 0.000 1.471 32 A CA -0.388 51.669 52.037 0.033 0.000 1.134 32 A CB -0.840 18.160 19.000 0.000 0.000 1.129 32 A HN 0.799 nan 8.150 nan 0.000 0.539 33 A N 3.060 125.952 122.820 0.120 0.000 2.284 33 A HA 0.754 5.073 4.320 -0.001 0.000 0.317 33 A C 0.224 177.887 177.584 0.131 0.000 1.120 33 A CA -0.584 51.556 52.037 0.171 0.000 0.900 33 A CB 0.484 19.670 19.000 0.310 0.000 1.319 33 A HN 0.922 nan 8.150 nan 0.000 0.494 34 N N -0.957 117.823 118.700 0.133 0.000 2.476 34 N HA 0.282 5.021 4.740 -0.001 0.000 0.276 34 N C 0.413 175.987 175.510 0.106 0.000 1.204 34 N CA -0.245 52.914 53.050 0.182 0.000 0.974 34 N CB 0.573 39.164 38.487 0.174 0.000 1.204 34 N HN 0.685 nan 8.380 nan 0.000 0.543 35 K N -0.761 119.689 120.400 0.083 0.000 2.281 35 K HA -0.066 4.253 4.320 -0.001 0.000 0.203 35 K C 0.530 177.142 176.600 0.020 0.000 1.046 35 K CA 0.903 57.205 56.287 0.024 0.000 0.938 35 K CB -0.030 32.461 32.500 -0.015 0.000 0.737 35 K HN 0.319 nan 8.250 nan 0.000 0.458 36 R N 0.866 121.368 120.500 0.003 0.000 2.334 36 R HA 0.248 4.587 4.340 -0.001 0.000 0.216 36 R C 0.535 176.767 176.300 -0.113 0.000 0.905 36 R CA 0.028 56.111 56.100 -0.029 0.000 1.064 36 R CB -0.286 30.000 30.300 -0.024 0.000 1.046 36 R HN 0.268 nan 8.270 nan 0.000 0.508 37 L N 1.602 122.746 121.223 -0.132 0.000 3.717 37 L HA -0.233 4.106 4.340 -0.001 0.000 0.414 37 L C -0.807 175.685 176.870 -0.629 0.000 1.228 37 L CA 0.822 55.478 54.840 -0.307 0.000 0.918 37 L CB -1.614 40.244 42.059 -0.336 0.000 1.865 37 L HN 0.224 nan 8.230 nan 0.000 0.922 38 E N 0.545 120.536 120.200 -0.347 0.000 2.014 38 E HA 0.203 4.553 4.350 -0.001 0.000 0.275 38 E C 0.197 176.690 176.600 -0.179 0.000 0.997 38 E CA -0.579 55.653 56.400 -0.281 0.000 0.804 38 E CB 0.438 30.076 29.700 -0.103 0.000 1.090 38 E HN 0.191 nan 8.360 nan 0.000 0.401 39 H N 2.652 121.763 119.070 0.068 0.000 2.970 39 H HA 0.087 4.643 4.556 -0.000 0.000 0.226 39 H C 1.192 176.619 175.328 0.166 0.000 1.909 39 H CA -0.306 55.808 56.048 0.109 0.000 1.388 39 H CB -0.019 29.819 29.762 0.126 0.000 1.773 39 H HN 0.684 nan 8.280 nan 0.000 0.559 40 G N 0.343 109.273 108.800 0.216 0.000 2.880 40 G HA2 0.285 4.244 3.960 -0.001 0.000 0.209 40 G HA3 0.285 4.244 3.960 -0.001 0.000 0.209 40 G C 0.702 175.706 174.900 0.174 0.000 1.157 40 G CA 0.391 45.617 45.100 0.210 0.000 0.779 40 G HN 0.694 nan 8.290 nan 0.000 0.539 41 G N -2.702 106.200 108.800 0.170 0.000 2.506 41 G HA2 0.596 4.555 3.960 -0.001 0.000 0.292 41 G HA3 0.596 4.555 3.960 -0.001 0.000 0.292 41 G C 0.202 175.144 174.900 0.069 0.000 1.425 41 G CA 0.275 45.407 45.100 0.052 0.000 0.788 41 G HN 1.349 nan 8.290 nan 0.000 0.490 42 G N -1.368 107.433 108.800 0.001 0.000 2.569 42 G HA2 0.012 3.971 3.960 -0.001 0.000 0.259 42 G HA3 0.012 3.971 3.960 -0.001 0.000 0.259 42 G C 1.280 176.195 174.900 0.024 0.000 1.263 42 G CA 0.769 45.861 45.100 -0.013 0.000 0.928 42 G HN 1.960 nan 8.290 nan 0.000 0.572 43 V N 1.026 120.936 119.914 -0.007 0.000 2.594 43 V HA 0.106 4.225 4.120 -0.001 0.000 0.253 43 V C 3.178 179.281 176.094 0.015 0.000 1.069 43 V CA 3.264 65.561 62.300 -0.005 0.000 1.082 43 V CB -1.012 30.805 31.823 -0.011 0.000 0.680 43 V HN 1.879 nan 8.190 nan 0.000 0.469 44 A N -0.973 121.873 122.820 0.044 0.000 1.902 44 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 44 A C 2.115 179.745 177.584 0.077 0.000 1.181 44 A CA 2.116 54.187 52.037 0.057 0.000 0.623 44 A CB -0.872 18.232 19.000 0.173 0.000 0.818 44 A HN 0.768 nan 8.150 nan 0.000 0.443 45 Y N 0.444 120.762 120.300 0.030 0.000 2.200 45 Y HA -0.022 4.527 4.550 -0.002 0.000 0.290 45 Y C 2.632 178.524 175.900 -0.013 0.000 1.137 45 Y CA 1.249 59.372 58.100 0.038 0.000 1.163 45 Y CB -0.408 38.064 38.460 0.020 0.000 0.988 45 Y HN 0.312 nan 8.280 nan 0.000 0.518 46 A N 0.627 123.518 122.820 0.118 0.000 1.883 46 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 46 A C 2.260 179.777 177.584 -0.110 0.000 1.186 46 A CA 2.155 54.200 52.037 0.015 0.000 0.624 46 A CB -1.164 17.843 19.000 0.013 0.000 0.822 46 A HN 0.587 nan 8.150 nan 0.000 0.444 47 I N -0.398 120.103 120.570 -0.115 0.000 2.202 47 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 47 I C 3.007 178.942 176.117 -0.302 0.000 1.091 47 I CA 0.978 62.172 61.300 -0.178 0.000 1.368 47 I CB -0.407 37.504 38.000 -0.150 0.000 1.058 47 I HN 0.368 nan 8.210 nan 0.000 0.410 48 A N 0.805 123.467 122.820 -0.262 0.000 1.883 48 A HA -0.296 4.024 4.320 -0.001 0.000 0.217 48 A C 2.391 179.771 177.584 -0.340 0.000 1.186 48 A CA 2.195 54.090 52.037 -0.237 0.000 0.624 48 A CB -0.591 18.413 19.000 0.006 0.000 0.822 48 A HN 0.361 nan 8.150 nan 0.000 0.444 49 K N -0.594 119.573 120.400 -0.387 0.000 2.155 49 K HA 0.026 4.345 4.320 -0.001 0.000 0.203 49 K C 2.102 178.557 176.600 -0.241 0.000 1.052 49 K CA 0.994 57.083 56.287 -0.331 0.000 0.948 49 K CB -0.282 31.969 32.500 -0.415 0.000 0.728 49 K HN 0.375 nan 8.250 nan 0.000 0.448 50 A N 0.591 123.268 122.820 -0.238 0.000 1.933 50 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 50 A C 2.323 179.769 177.584 -0.229 0.000 1.175 50 A CA 1.593 53.519 52.037 -0.184 0.000 0.628 50 A CB -0.852 18.057 19.000 -0.150 0.000 0.814 50 A HN 0.526 nan 8.150 nan 0.000 0.444 51 C N -1.717 117.354 119.300 -0.382 0.000 2.500 51 C HA 0.280 4.739 4.460 -0.001 0.000 0.279 51 C C 2.990 177.799 174.990 -0.303 0.000 1.288 51 C CA 0.929 59.675 59.018 -0.454 0.000 1.710 51 C CB -0.837 26.291 27.740 -1.019 0.000 2.052 51 C HN 0.691 nan 8.230 nan 0.000 0.488 52 A N -1.262 121.391 122.820 -0.278 0.000 2.343 52 A HA 0.494 4.813 4.320 -0.001 0.000 0.223 52 A C 1.720 179.268 177.584 -0.059 0.000 1.214 52 A CA 1.228 53.215 52.037 -0.082 0.000 0.900 52 A CB -0.379 18.657 19.000 0.061 0.000 0.942 52 A HN 1.111 nan 8.150 nan 0.000 0.507 53 G N -0.695 108.048 108.800 -0.096 0.000 2.225 53 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.254 53 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.254 53 G C -0.140 174.727 174.900 -0.056 0.000 0.988 53 G CA 0.496 45.558 45.100 -0.065 0.000 0.625 53 G HN 0.857 nan 8.290 nan 0.000 0.527 54 D N -0.829 119.534 120.400 -0.061 0.000 2.764 54 D HA 0.653 5.292 4.640 -0.001 0.000 0.227 54 D C 1.083 177.348 176.300 -0.058 0.000 1.347 54 D CA 0.558 54.532 54.000 -0.045 0.000 0.953 54 D CB 0.925 41.728 40.800 0.005 0.000 1.476 54 D HN 0.580 nan 8.370 nan 0.000 0.585 55 A N 3.002 125.721 122.820 -0.169 0.000 1.948 55 A HA -0.033 4.287 4.320 -0.001 0.000 0.220 55 A C 1.993 179.614 177.584 0.061 0.000 1.177 55 A CA 2.223 54.169 52.037 -0.151 0.000 0.636 55 A CB -0.802 17.922 19.000 -0.460 0.000 0.815 55 A HN 0.638 nan 8.150 nan 0.000 0.449 56 G N -0.293 108.543 108.800 0.059 0.000 2.442 56 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.219 56 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.219 56 G C 1.535 176.481 174.900 0.077 0.000 1.141 56 G CA 1.028 46.171 45.100 0.072 0.000 0.763 56 G HN 0.455 nan 8.290 nan 0.000 0.554 57 L N -1.251 120.023 121.223 0.085 0.000 2.046 57 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 57 L C 2.595 179.563 176.870 0.163 0.000 1.077 57 L CA 1.050 55.949 54.840 0.098 0.000 0.747 57 L CB -0.451 41.662 42.059 0.090 0.000 0.896 57 L HN 0.192 nan 8.230 nan 0.000 0.432 58 Y N 0.773 121.104 120.300 0.051 0.000 2.352 58 Y HA -0.204 4.345 4.550 -0.001 0.000 0.292 58 Y C 2.716 178.716 175.900 0.166 0.000 1.136 58 Y CA 1.454 59.619 58.100 0.108 0.000 1.227 58 Y CB -0.472 38.052 38.460 0.107 0.000 0.991 58 Y HN 0.090 nan 8.280 nan 0.000 0.545 59 T N -0.074 114.593 114.554 0.189 0.000 2.708 59 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 59 T C 1.717 176.349 174.700 -0.112 0.000 1.037 59 T CA 1.635 63.696 62.100 -0.064 0.000 1.146 59 T CB -0.071 68.743 68.868 -0.090 0.000 0.865 59 T HN 0.291 nan 8.240 nan 0.000 0.435 60 E N 0.848 121.021 120.200 -0.044 0.000 2.077 60 E HA -0.021 4.328 4.350 -0.001 0.000 0.193 60 E C 2.279 178.836 176.600 -0.071 0.000 0.989 60 E CA 0.779 57.149 56.400 -0.049 0.000 0.800 60 E CB -0.414 29.278 29.700 -0.012 0.000 0.746 60 E HN 0.515 nan 8.360 nan 0.000 0.452 61 I N 1.138 121.663 120.570 -0.074 0.000 2.226 61 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 61 I C 2.313 178.319 176.117 -0.185 0.000 1.100 61 I CA 0.939 62.175 61.300 -0.107 0.000 1.374 61 I CB -0.164 37.778 38.000 -0.097 0.000 1.057 61 I HN -0.034 nan 8.210 nan 0.000 0.413 62 S N 0.423 115.952 115.700 -0.285 0.000 2.368 62 S HA -0.143 4.327 4.470 -0.001 0.000 0.224 62 S C 1.934 176.404 174.600 -0.216 0.000 1.029 62 S CA 1.091 59.097 58.200 -0.323 0.000 0.988 62 S CB -0.142 62.810 63.200 -0.414 0.000 0.838 62 S HN 0.372 nan 8.310 nan 0.000 0.462 63 K N 1.234 121.527 120.400 -0.178 0.000 2.097 63 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 63 K C 2.236 178.789 176.600 -0.078 0.000 1.049 63 K CA 1.031 57.244 56.287 -0.124 0.000 0.933 63 K CB -0.114 32.324 32.500 -0.103 0.000 0.717 63 K HN 0.239 nan 8.250 nan 0.000 0.442 64 K N 0.958 121.316 120.400 -0.070 0.000 2.025 64 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 64 K C 2.129 178.710 176.600 -0.032 0.000 1.049 64 K CA 1.249 57.511 56.287 -0.043 0.000 0.933 64 K CB -0.107 32.373 32.500 -0.034 0.000 0.714 64 K HN 0.098 nan 8.250 nan 0.000 0.438 65 A N 1.423 124.219 122.820 -0.040 0.000 1.902 65 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 65 A C 2.160 179.757 177.584 0.021 0.000 1.181 65 A CA 1.839 53.870 52.037 -0.011 0.000 0.623 65 A CB -0.566 18.430 19.000 -0.008 0.000 0.818 65 A HN 0.570 nan 8.150 nan 0.000 0.443 66 M N -0.798 118.810 119.600 0.013 0.000 2.117 66 M HA -0.159 4.320 4.480 -0.001 0.000 0.262 66 M C 2.228 178.587 176.300 0.098 0.000 1.065 66 M CA 1.645 56.997 55.300 0.088 0.000 1.114 66 M CB -0.142 32.440 32.600 -0.030 0.000 1.361 66 M HN 0.363 nan 8.290 nan 0.000 0.408 67 R N 0.032 120.542 120.500 0.017 0.000 2.081 67 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 67 R C 1.997 178.295 176.300 -0.004 0.000 1.131 67 R CA 1.898 57.999 56.100 0.002 0.000 0.960 67 R CB -0.398 29.893 30.300 -0.016 0.000 0.856 67 R HN 0.575 nan 8.270 nan 0.000 0.436 68 E N 0.478 120.671 120.200 -0.012 0.000 2.106 68 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 68 E C 2.039 178.590 176.600 -0.080 0.000 0.984 68 E CA 1.108 57.486 56.400 -0.037 0.000 0.806 68 E CB 0.088 29.770 29.700 -0.030 0.000 0.750 68 E HN 0.393 nan 8.360 nan 0.000 0.458 69 Q N -0.969 118.778 119.800 -0.087 0.000 2.212 69 Q HA 0.009 4.348 4.340 -0.001 0.000 0.199 69 Q C 0.976 176.627 176.000 -0.582 0.000 0.950 69 Q CA 0.798 56.424 55.803 -0.295 0.000 0.863 69 Q CB 0.326 28.906 28.738 -0.264 0.000 0.944 69 Q HN 0.238 nan 8.270 nan 0.000 0.465 70 F N -1.816 118.070 119.950 -0.107 0.000 2.728 70 F HA 0.338 4.864 4.527 -0.002 0.000 0.314 70 F C 1.243 176.961 175.800 -0.137 0.000 1.094 70 F CA 0.299 58.220 58.000 -0.131 0.000 1.217 70 F CB 1.190 40.084 39.000 -0.176 0.000 1.056 70 F HN 0.055 nan 8.300 nan 0.000 0.577 71 G N 1.728 110.530 108.800 0.004 0.000 2.155 71 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.257 71 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.257 71 G C 0.225 175.102 174.900 -0.038 0.000 0.983 71 G CA 0.490 45.575 45.100 -0.025 0.000 0.676 71 G HN 0.542 nan 8.290 nan 0.000 0.528 72 R N -1.677 118.786 120.500 -0.061 0.000 2.752 72 R HA 0.600 4.939 4.340 -0.001 0.000 0.271 72 R C -0.560 175.663 176.300 -0.129 0.000 1.026 72 R CA -0.416 55.608 56.100 -0.126 0.000 0.901 72 R CB 0.295 30.415 30.300 -0.300 0.000 1.243 72 R HN 0.057 nan 8.270 nan 0.000 0.463 73 D N -0.099 120.262 120.400 -0.065 0.000 2.561 73 D HA 0.141 4.780 4.640 -0.001 0.000 0.232 73 D C -0.491 175.838 176.300 0.048 0.000 1.198 73 D CA -0.178 53.815 54.000 -0.012 0.000 0.826 73 D CB -0.418 40.400 40.800 0.030 0.000 0.992 73 D HN 0.499 nan 8.370 nan 0.000 0.490 74 Y N -1.523 118.723 120.300 -0.091 0.000 2.677 74 Y HA 0.555 5.103 4.550 -0.002 0.000 0.334 74 Y C -1.603 174.168 175.900 -0.216 0.000 1.196 74 Y CA -2.000 56.019 58.100 -0.135 0.000 1.059 74 Y CB 0.672 39.067 38.460 -0.109 0.000 1.315 74 Y HN -0.058 nan 8.280 nan 0.000 0.455 75 I N -0.224 120.288 120.570 -0.096 0.000 2.785 75 I HA 0.675 4.844 4.170 -0.001 0.000 0.302 75 I C -1.106 174.953 176.117 -0.098 0.000 1.069 75 I CA -1.009 60.102 61.300 -0.316 0.000 1.045 75 I CB 2.284 39.990 38.000 -0.490 0.000 1.236 75 I HN 0.518 nan 8.210 nan 0.000 0.429 76 D N 1.755 122.066 120.400 -0.148 0.000 2.277 76 D HA 0.267 4.906 4.640 -0.001 0.000 0.250 76 D C -0.291 175.907 176.300 -0.169 0.000 1.032 76 D CA -0.264 53.648 54.000 -0.147 0.000 0.947 76 D CB 0.794 41.576 40.800 -0.029 0.000 1.159 76 D HN 0.488 nan 8.370 nan 0.000 0.460 77 H N 0.220 119.298 119.070 0.013 0.000 3.125 77 H HA 0.204 4.760 4.556 -0.001 0.000 0.310 77 H C 1.476 176.817 175.328 0.022 0.000 0.980 77 H CA 1.272 57.329 56.048 0.015 0.000 1.422 77 H CB 0.518 30.293 29.762 0.022 0.000 1.432 77 H HN 0.788 nan 8.280 nan 0.000 0.577 78 G N 3.251 112.128 108.800 0.128 0.000 2.284 78 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.216 78 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.216 78 G C 0.234 175.172 174.900 0.064 0.000 1.009 78 G CA -0.152 45.006 45.100 0.097 0.000 0.625 78 G HN 0.555 nan 8.290 nan 0.000 0.501 79 E N 0.300 120.501 120.200 0.003 0.000 2.354 79 E HA 0.508 4.858 4.350 -0.001 0.000 0.269 79 E C -0.428 176.131 176.600 -0.069 0.000 1.036 79 E CA -0.216 56.158 56.400 -0.044 0.000 0.876 79 E CB 2.127 31.619 29.700 -0.348 0.000 1.009 79 E HN 0.161 nan 8.360 nan 0.000 0.416 80 V N 3.622 123.580 119.914 0.073 0.000 2.531 80 V HA 0.222 4.341 4.120 -0.001 0.000 0.301 80 V C -0.282 175.900 176.094 0.147 0.000 1.034 80 V CA -0.849 61.473 62.300 0.038 0.000 0.865 80 V CB 1.807 33.588 31.823 -0.071 0.000 0.995 80 V HN 0.391 nan 8.190 nan 0.000 0.424 81 V N 5.519 125.514 119.914 0.135 0.000 2.439 81 V HA 0.454 4.573 4.120 -0.001 0.000 0.282 81 V C -0.086 176.126 176.094 0.196 0.000 1.039 81 V CA -0.469 61.968 62.300 0.227 0.000 0.913 81 V CB 1.933 33.845 31.823 0.148 0.000 0.983 81 V HN 0.627 nan 8.190 nan 0.000 0.460 82 V N 4.612 124.588 119.914 0.104 0.000 2.398 82 V HA 0.643 4.762 4.120 -0.001 0.000 0.286 82 V C 0.250 176.475 176.094 0.219 0.000 1.026 82 V CA -0.337 62.032 62.300 0.115 0.000 0.868 82 V CB 1.714 33.465 31.823 -0.119 0.000 0.982 82 V HN 1.050 nan 8.190 nan 0.000 0.443 83 T N 3.298 118.055 114.554 0.339 0.000 2.907 83 T HA 0.649 4.998 4.350 -0.001 0.000 0.292 83 T C -3.034 171.900 174.700 0.389 0.000 1.043 83 T CA -2.355 59.922 62.100 0.294 0.000 1.003 83 T CB 2.391 71.375 68.868 0.193 0.000 1.084 83 T HN 0.451 nan 8.240 nan 0.000 0.483 84 P HA 0.266 nan 4.420 nan 0.000 0.271 84 P C 0.495 177.949 177.300 0.257 0.000 1.216 84 P CA -0.364 62.879 63.100 0.238 0.000 0.776 84 P CB 0.819 32.615 31.700 0.160 0.000 0.881 85 A N 3.461 126.345 122.820 0.107 0.000 2.206 85 A HA -0.038 4.281 4.320 -0.001 0.000 0.211 85 A C 1.502 179.071 177.584 -0.025 0.000 1.158 85 A CA 0.792 52.850 52.037 0.036 0.000 0.761 85 A CB -1.042 17.930 19.000 -0.046 0.000 0.801 85 A HN 0.632 nan 8.150 nan 0.000 0.473 86 M N -1.743 117.867 119.600 0.017 0.000 7.319 86 M HA -0.389 4.090 4.480 -0.001 0.000 0.292 86 M C 1.151 177.424 176.300 -0.044 0.000 0.480 86 M CA 2.026 57.327 55.300 0.000 0.000 1.311 86 M CB -1.242 31.376 32.600 0.030 0.000 0.421 86 M HN 0.444 nan 8.290 nan 0.000 0.539 87 N N 0.808 119.468 118.700 -0.067 0.000 2.443 87 N HA -0.006 4.733 4.740 -0.001 0.000 0.184 87 N C 1.400 176.865 175.510 -0.075 0.000 1.037 87 N CA 1.389 54.398 53.050 -0.069 0.000 0.896 87 N CB -0.303 38.137 38.487 -0.077 0.000 0.959 87 N HN 0.468 nan 8.380 nan 0.000 0.442 88 L N 0.675 121.843 121.223 -0.092 0.000 2.509 88 L HA 0.052 4.391 4.340 -0.001 0.000 0.222 88 L C 1.692 178.516 176.870 -0.076 0.000 1.123 88 L CA 0.285 55.074 54.840 -0.085 0.000 0.856 88 L CB -0.153 41.846 42.059 -0.099 0.000 0.985 88 L HN 0.067 nan 8.230 nan 0.000 0.456 89 E N 0.971 121.125 120.200 -0.077 0.000 2.209 89 E HA -0.271 4.078 4.350 -0.001 0.000 0.196 89 E C 1.841 178.400 176.600 -0.069 0.000 0.993 89 E CA 1.559 57.909 56.400 -0.084 0.000 0.819 89 E CB 0.016 29.666 29.700 -0.083 0.000 0.745 89 E HN 0.654 nan 8.360 nan 0.000 0.477 90 E N 0.939 121.105 120.200 -0.057 0.000 2.204 90 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 90 E C 1.608 178.178 176.600 -0.049 0.000 0.989 90 E CA 0.808 57.179 56.400 -0.048 0.000 0.824 90 E CB -0.102 29.574 29.700 -0.041 0.000 0.756 90 E HN 0.096 nan 8.360 nan 0.000 0.477 91 R N 0.042 120.510 120.500 -0.054 0.000 2.320 91 R HA 0.188 4.527 4.340 -0.001 0.000 0.211 91 R C 0.901 177.166 176.300 -0.058 0.000 0.931 91 R CA 0.457 56.524 56.100 -0.054 0.000 1.071 91 R CB 0.368 30.636 30.300 -0.052 0.000 1.025 91 R HN 0.437 nan 8.270 nan 0.000 0.495 92 G N 1.214 109.978 108.800 -0.060 0.000 2.195 92 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.246 92 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.246 92 G C 0.219 175.078 174.900 -0.068 0.000 0.984 92 G CA -0.398 44.666 45.100 -0.060 0.000 0.633 92 G HN 0.256 nan 8.290 nan 0.000 0.525 93 I N 1.343 121.869 120.570 -0.074 0.000 2.308 93 I HA 0.249 4.418 4.170 -0.001 0.000 0.293 93 I C 1.391 177.430 176.117 -0.130 0.000 1.078 93 I CA -0.048 61.202 61.300 -0.084 0.000 1.292 93 I CB 1.363 39.321 38.000 -0.070 0.000 1.423 93 I HN 0.146 nan 8.210 nan 0.000 0.493 94 K N 5.841 126.125 120.400 -0.193 0.000 2.166 94 K HA 0.064 4.383 4.320 -0.001 0.000 0.201 94 K C -0.383 175.908 176.600 -0.515 0.000 1.052 94 K CA 0.941 56.978 56.287 -0.416 0.000 0.969 94 K CB 0.411 32.550 32.500 -0.602 0.000 0.761 94 K HN 0.472 nan 8.250 nan 0.000 0.459 95 Y N -1.123 119.164 120.300 -0.021 0.000 2.609 95 Y HA 0.439 4.988 4.550 -0.002 0.000 0.342 95 Y C -0.844 175.029 175.900 -0.044 0.000 1.058 95 Y CA -1.371 56.754 58.100 0.041 0.000 1.055 95 Y CB 1.976 40.540 38.460 0.174 0.000 1.292 95 Y HN -0.434 nan 8.280 nan 0.000 0.476 96 V N 2.516 122.591 119.914 0.268 0.000 2.448 96 V HA 0.376 4.495 4.120 -0.001 0.000 0.295 96 V C -1.183 175.038 176.094 0.212 0.000 1.025 96 V CA -0.801 61.536 62.300 0.061 0.000 0.859 96 V CB 1.265 33.099 31.823 0.018 0.000 0.988 96 V HN 0.453 nan 8.190 nan 0.000 0.431 97 F N 3.992 123.821 119.950 -0.201 0.000 2.332 97 F HA 0.486 5.013 4.527 -0.001 0.000 0.368 97 F C 0.704 176.380 175.800 -0.207 0.000 1.110 97 F CA -1.086 56.826 58.000 -0.147 0.000 1.087 97 F CB 0.477 39.394 39.000 -0.138 0.000 1.235 97 F HN 0.481 nan 8.300 nan 0.000 0.470 98 H N 1.783 120.953 119.070 0.167 0.000 2.620 98 H HA 0.290 4.846 4.556 -0.001 0.000 0.313 98 H C 0.273 175.639 175.328 0.064 0.000 1.075 98 H CA 0.140 56.252 56.048 0.106 0.000 1.397 98 H CB 1.800 31.627 29.762 0.108 0.000 1.446 98 H HN 0.424 nan 8.280 nan 0.000 0.493 99 T N 2.151 116.800 114.554 0.159 0.000 2.916 99 T HA 0.390 4.740 4.350 -0.001 0.000 0.292 99 T C -1.121 173.646 174.700 0.113 0.000 1.055 99 T CA -0.714 61.451 62.100 0.108 0.000 1.009 99 T CB 1.728 70.659 68.868 0.104 0.000 1.118 99 T HN 0.324 nan 8.240 nan 0.000 0.497 100 V N 3.029 123.013 119.914 0.116 0.000 2.483 100 V HA 0.854 4.973 4.120 -0.001 0.000 0.297 100 V C 0.307 176.590 176.094 0.315 0.000 1.027 100 V CA 0.004 62.415 62.300 0.184 0.000 0.855 100 V CB 1.042 32.939 31.823 0.122 0.000 0.995 100 V HN 1.054 nan 8.190 nan 0.000 0.424 101 G N 6.959 115.927 108.800 0.280 0.000 2.502 101 G HA2 0.708 4.667 3.960 -0.001 0.000 0.305 101 G HA3 0.708 4.667 3.960 -0.001 0.000 0.305 101 G C -2.785 172.254 174.900 0.232 0.000 1.190 101 G CA -1.396 43.819 45.100 0.191 0.000 0.933 101 G HN 0.641 nan 8.290 nan 0.000 0.503 102 P HA 0.288 nan 4.420 nan 0.000 0.276 102 P C -0.490 176.720 177.300 -0.151 0.000 1.261 102 P CA -0.309 62.697 63.100 -0.157 0.000 0.800 102 P CB 1.487 33.006 31.700 -0.302 0.000 1.066 103 I N 1.185 121.573 120.570 -0.302 0.000 2.307 103 I HA 0.141 4.311 4.170 -0.001 0.000 0.289 103 I C 1.255 177.309 176.117 -0.105 0.000 1.021 103 I CA -0.479 60.605 61.300 -0.360 0.000 1.224 103 I CB 0.533 38.232 38.000 -0.503 0.000 1.376 103 I HN 0.330 nan 8.210 nan 0.000 0.470 104 c N 1.974 120.587 118.600 0.022 0.000 2.507 104 c HA -0.017 4.553 4.570 -0.001 0.000 0.280 104 c C 1.852 175.983 174.090 0.068 0.000 1.345 104 c CA 0.248 56.624 56.329 0.079 0.000 1.736 104 c CB -0.369 42.262 42.510 0.202 0.000 2.060 104 c HN 0.965 nan 8.230 nan 0.000 0.498 105 S N -0.514 115.231 115.700 0.074 0.000 3.614 105 S HA -0.102 4.367 4.470 -0.001 0.000 0.360 105 S C 0.981 175.622 174.600 0.069 0.000 1.023 105 S CA 1.063 59.301 58.200 0.064 0.000 1.114 105 S CB -1.442 61.777 63.200 0.033 0.000 0.907 105 S HN 1.847 nan 8.310 nan 0.000 0.470 106 G N -0.696 108.158 108.800 0.090 0.000 2.179 106 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 106 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 106 G C 0.065 175.029 174.900 0.106 0.000 0.977 106 G CA 0.698 45.849 45.100 0.085 0.000 0.641 106 G HN 0.637 nan 8.290 nan 0.000 0.533 107 M N -0.962 118.716 119.600 0.130 0.000 2.613 107 M HA 0.700 5.179 4.480 -0.001 0.000 0.301 107 M C -0.082 176.395 176.300 0.295 0.000 1.205 107 M CA -0.967 54.425 55.300 0.154 0.000 0.950 107 M CB 1.524 34.175 32.600 0.085 0.000 1.585 107 M HN 0.340 nan 8.290 nan 0.000 0.490 108 W N 0.754 122.058 121.300 0.006 0.000 3.296 108 W HA 0.555 5.214 4.660 -0.001 0.000 0.314 108 W C -1.489 175.031 176.519 0.002 0.000 1.238 108 W CA -0.462 56.888 57.345 0.008 0.000 1.193 108 W CB 1.998 31.468 29.460 0.016 0.000 1.383 108 W HN 0.823 nan 8.180 nan 0.000 0.545 109 S N 1.903 117.185 115.700 -0.698 0.000 2.636 109 S HA 0.234 4.704 4.470 -0.001 0.000 0.268 109 S C 0.059 174.277 174.600 -0.637 0.000 1.159 109 S CA -0.626 57.295 58.200 -0.464 0.000 0.815 109 S CB 2.110 65.157 63.200 -0.255 0.000 1.130 109 S HN 0.487 nan 8.310 nan 0.000 0.471 110 E N 1.082 121.079 120.200 -0.338 0.000 2.110 110 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 110 E C 1.655 178.087 176.600 -0.281 0.000 0.988 110 E CA 1.532 57.770 56.400 -0.271 0.000 0.804 110 E CB -0.276 29.337 29.700 -0.145 0.000 0.745 110 E HN 0.830 nan 8.360 nan 0.000 0.458 111 E N 0.585 120.634 120.200 -0.251 0.000 2.047 111 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 111 E C 2.277 178.715 176.600 -0.270 0.000 0.987 111 E CA 0.560 56.837 56.400 -0.203 0.000 0.799 111 E CB -0.007 29.603 29.700 -0.150 0.000 0.752 111 E HN 0.161 nan 8.360 nan 0.000 0.449 112 L N 0.879 121.866 121.223 -0.392 0.000 2.046 112 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 112 L C 2.824 179.376 176.870 -0.530 0.000 1.077 112 L CA 1.397 55.969 54.840 -0.446 0.000 0.747 112 L CB -0.417 41.339 42.059 -0.505 0.000 0.896 112 L HN 0.130 nan 8.230 nan 0.000 0.432 113 K N 0.496 120.423 120.400 -0.789 0.000 2.032 113 K HA -0.276 4.043 4.320 -0.001 0.000 0.209 113 K C 2.077 178.622 176.600 -0.091 0.000 1.048 113 K CA 1.906 57.907 56.287 -0.477 0.000 0.927 113 K CB -0.075 32.212 32.500 -0.354 0.000 0.712 113 K HN 0.292 nan 8.250 nan 0.000 0.441 114 E N 0.722 120.845 120.200 -0.127 0.000 2.077 114 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 114 E C 1.738 178.362 176.600 0.041 0.000 0.989 114 E CA 1.425 57.818 56.400 -0.012 0.000 0.800 114 E CB 0.120 29.788 29.700 -0.053 0.000 0.746 114 E HN 0.274 nan 8.360 nan 0.000 0.452 115 K N 0.106 120.449 120.400 -0.095 0.000 2.057 115 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 115 K C 2.241 178.755 176.600 -0.143 0.000 1.049 115 K CA 1.131 57.295 56.287 -0.205 0.000 0.931 115 K CB -0.185 31.993 32.500 -0.538 0.000 0.714 115 K HN 0.144 nan 8.250 nan 0.000 0.440 116 L N 0.293 121.482 121.223 -0.057 0.000 2.093 116 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 116 L C 2.146 179.129 176.870 0.187 0.000 1.085 116 L CA 1.508 56.376 54.840 0.045 0.000 0.755 116 L CB -0.612 41.573 42.059 0.210 0.000 0.904 116 L HN 0.151 nan 8.230 nan 0.000 0.435 117 Y N 0.568 120.960 120.300 0.153 0.000 2.165 117 Y HA -0.288 4.261 4.550 -0.002 0.000 0.286 117 Y C 2.383 178.389 175.900 0.177 0.000 1.155 117 Y CA 2.169 60.394 58.100 0.208 0.000 1.164 117 Y CB -0.146 38.390 38.460 0.126 0.000 0.978 117 Y HN 0.184 nan 8.280 nan 0.000 0.513 118 K N -0.222 120.281 120.400 0.171 0.000 2.097 118 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 118 K C 2.308 178.944 176.600 0.060 0.000 1.050 118 K CA 0.988 57.330 56.287 0.092 0.000 0.938 118 K CB -0.346 32.248 32.500 0.157 0.000 0.718 118 K HN 0.396 nan 8.250 nan 0.000 0.442 119 A N 0.554 123.401 122.820 0.045 0.000 2.019 119 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 119 A C 1.730 179.323 177.584 0.016 0.000 1.164 119 A CA 1.238 53.276 52.037 0.000 0.000 0.644 119 A CB -0.401 18.537 19.000 -0.103 0.000 0.805 119 A HN 0.154 nan 8.150 nan 0.000 0.449 120 F N -1.433 118.572 119.950 0.092 0.000 2.262 120 F HA 0.102 4.629 4.527 -0.001 0.000 0.292 120 F C 1.911 177.691 175.800 -0.033 0.000 1.081 120 F CA 0.719 58.762 58.000 0.071 0.000 1.355 120 F CB -0.502 38.458 39.000 -0.067 0.000 1.069 120 F HN 0.225 nan 8.300 nan 0.000 0.506 121 L N 0.289 121.497 121.223 -0.025 0.000 2.093 121 L HA 0.073 4.413 4.340 -0.001 0.000 0.208 121 L C 2.390 179.279 176.870 0.032 0.000 1.085 121 L CA 1.959 56.728 54.840 -0.119 0.000 0.755 121 L CB -1.445 40.412 42.059 -0.337 0.000 0.904 121 L HN 0.134 nan 8.230 nan 0.000 0.435 122 G N -0.087 108.758 108.800 0.075 0.000 2.491 122 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 122 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 122 G C -0.572 174.396 174.900 0.113 0.000 1.180 122 G CA 1.016 46.173 45.100 0.094 0.000 0.774 122 G HN 0.367 nan 8.290 nan 0.000 0.562 123 P HA -0.023 nan 4.420 nan 0.000 0.216 123 P C 2.083 179.538 177.300 0.257 0.000 1.150 123 P CA 0.647 63.904 63.100 0.261 0.000 0.837 123 P CB -0.094 31.792 31.700 0.310 0.000 0.786 124 L N -0.435 120.894 121.223 0.176 0.000 2.017 124 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 124 L C 2.324 179.108 176.870 -0.144 0.000 1.073 124 L CA 1.650 56.374 54.840 -0.192 0.000 0.745 124 L CB -0.940 40.691 42.059 -0.715 0.000 0.894 124 L HN 0.054 nan 8.230 nan 0.000 0.432 125 E N 0.006 120.232 120.200 0.044 0.000 2.150 125 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 125 E C 2.033 178.708 176.600 0.125 0.000 0.985 125 E CA 0.892 57.409 56.400 0.195 0.000 0.814 125 E CB 0.000 29.806 29.700 0.177 0.000 0.752 125 E HN 0.205 nan 8.360 nan 0.000 0.466 126 K N 1.602 122.032 120.400 0.051 0.000 2.097 126 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 126 K C 1.887 178.522 176.600 0.059 0.000 1.050 126 K CA 1.363 57.608 56.287 -0.069 0.000 0.938 126 K CB -0.363 31.916 32.500 -0.367 0.000 0.718 126 K HN 0.074 nan 8.250 nan 0.000 0.442 127 A N 0.640 123.626 122.820 0.276 0.000 1.877 127 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 127 A C 2.161 179.875 177.584 0.217 0.000 1.186 127 A CA 1.991 54.237 52.037 0.348 0.000 0.620 127 A CB -0.793 18.368 19.000 0.269 0.000 0.822 127 A HN 0.496 nan 8.150 nan 0.000 0.443 128 E N 0.262 120.599 120.200 0.228 0.000 2.058 128 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 128 E C 1.962 178.655 176.600 0.156 0.000 0.997 128 E CA 1.860 58.412 56.400 0.253 0.000 0.801 128 E CB -0.363 29.569 29.700 0.387 0.000 0.746 128 E HN 0.701 nan 8.360 nan 0.000 0.450 129 E N -0.672 119.599 120.200 0.118 0.000 2.118 129 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 129 E C 1.662 178.288 176.600 0.043 0.000 0.992 129 E CA 1.360 57.795 56.400 0.060 0.000 0.804 129 E CB -0.086 29.626 29.700 0.019 0.000 0.741 129 E HN 0.371 nan 8.360 nan 0.000 0.458 130 M N -0.995 118.637 119.600 0.053 0.000 2.495 130 M HA 0.162 4.641 4.480 -0.001 0.000 0.237 130 M C 1.120 177.475 176.300 0.091 0.000 1.131 130 M CA 0.635 55.963 55.300 0.046 0.000 1.032 130 M CB 1.031 33.637 32.600 0.009 0.000 1.513 130 M HN 0.300 nan 8.290 nan 0.000 0.488 131 G N 1.151 110.015 108.800 0.107 0.000 2.153 131 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.252 131 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.252 131 G C 0.028 175.006 174.900 0.129 0.000 0.994 131 G CA -0.154 45.013 45.100 0.111 0.000 0.698 131 G HN 0.336 nan 8.290 nan 0.000 0.521 132 V N 1.195 121.201 119.914 0.153 0.000 2.439 132 V HA 0.304 4.423 4.120 -0.001 0.000 0.271 132 V C 1.530 177.700 176.094 0.126 0.000 1.040 132 V CA 0.868 63.258 62.300 0.151 0.000 1.002 132 V CB 1.085 33.006 31.823 0.163 0.000 1.000 132 V HN 0.676 nan 8.190 nan 0.000 0.477 133 E N 3.393 123.658 120.200 0.108 0.000 2.371 133 E HA 0.005 4.354 4.350 -0.001 0.000 0.194 133 E C 0.613 177.273 176.600 0.101 0.000 1.012 133 E CA 0.533 56.996 56.400 0.105 0.000 0.860 133 E CB 0.067 29.820 29.700 0.089 0.000 0.811 133 E HN 0.642 nan 8.360 nan 0.000 0.502 134 S N -0.024 115.725 115.700 0.081 0.000 2.547 134 S HA 0.661 5.131 4.470 -0.001 0.000 0.281 134 S C -0.695 173.929 174.600 0.040 0.000 1.118 134 S CA -0.943 57.310 58.200 0.088 0.000 0.947 134 S CB 1.379 64.637 63.200 0.097 0.000 1.053 134 S HN 0.286 nan 8.310 nan 0.000 0.482 135 I N 1.576 122.180 120.570 0.058 0.000 2.692 135 I HA 0.767 4.936 4.170 -0.001 0.000 0.293 135 I C -1.316 174.811 176.117 0.015 0.000 1.200 135 I CA -0.848 60.424 61.300 -0.047 0.000 1.036 135 I CB 1.915 39.861 38.000 -0.092 0.000 1.258 135 I HN 1.044 nan 8.210 nan 0.000 0.421 136 A N 6.596 129.343 122.820 -0.122 0.000 2.342 136 A HA 0.825 5.144 4.320 -0.001 0.000 0.323 136 A C -1.679 175.806 177.584 -0.165 0.000 1.125 136 A CA -0.345 51.614 52.037 -0.129 0.000 0.785 136 A CB 0.836 19.662 19.000 -0.290 0.000 1.221 136 A HN 0.598 nan 8.150 nan 0.000 0.463 137 F N 2.590 122.480 119.950 -0.100 0.000 2.538 137 F HA 0.665 5.191 4.527 -0.002 0.000 0.325 137 F C -1.978 173.768 175.800 -0.090 0.000 1.066 137 F CA -1.828 56.158 58.000 -0.023 0.000 0.946 137 F CB 2.906 41.956 39.000 0.084 0.000 1.199 137 F HN 0.387 nan 8.300 nan 0.000 0.473 138 P HA 0.329 nan 4.420 nan 0.000 0.286 138 P C -1.467 175.931 177.300 0.162 0.000 1.292 138 P CA -0.799 62.359 63.100 0.097 0.000 0.842 138 P CB 1.563 33.303 31.700 0.068 0.000 1.207 139 A N 1.329 124.211 122.820 0.103 0.000 2.915 139 A HA 0.279 4.598 4.320 -0.001 0.000 0.292 139 A C 0.474 178.173 177.584 0.191 0.000 1.632 139 A CA -0.307 51.828 52.037 0.164 0.000 1.337 139 A CB -1.524 17.524 19.000 0.081 0.000 1.111 139 A HN 0.311 nan 8.150 nan 0.000 0.569 140 V N 2.206 122.251 119.914 0.219 0.000 2.681 140 V HA -0.011 4.109 4.120 -0.001 0.000 0.306 140 V C 1.482 177.615 176.094 0.065 0.000 1.077 140 V CA 1.534 63.840 62.300 0.010 0.000 1.224 140 V CB 0.149 31.760 31.823 -0.354 0.000 0.879 140 V HN 1.174 nan 8.190 nan 0.000 0.494 141 S N 1.789 117.543 115.700 0.090 0.000 2.929 141 S HA -0.282 4.188 4.470 -0.001 0.000 0.271 141 S C 1.354 176.061 174.600 0.178 0.000 1.295 141 S CA 1.272 59.592 58.200 0.200 0.000 1.277 141 S CB -1.242 62.099 63.200 0.235 0.000 1.557 141 S HN 1.384 nan 8.310 nan 0.000 0.666 142 A N 0.612 123.506 122.820 0.124 0.000 2.251 142 A HA 0.573 4.893 4.320 -0.001 0.000 0.209 142 A C 1.440 179.063 177.584 0.065 0.000 1.187 142 A CA 1.070 53.166 52.037 0.098 0.000 0.823 142 A CB -0.431 18.620 19.000 0.085 0.000 0.846 142 A HN 0.777 nan 8.150 nan 0.000 0.486 143 G N 0.446 109.272 108.800 0.042 0.000 3.086 143 G HA2 0.258 4.217 3.960 -0.001 0.000 0.159 143 G HA3 0.258 4.217 3.960 -0.001 0.000 0.159 143 G C 1.183 176.101 174.900 0.029 0.000 1.654 143 G CA 0.203 45.306 45.100 0.004 0.000 1.078 143 G HN 0.652 nan 8.290 nan 0.000 0.558 144 I N -2.676 117.890 120.570 -0.007 0.000 2.916 144 I HA -0.001 4.168 4.170 -0.001 0.000 0.267 144 I C 1.704 177.949 176.117 0.212 0.000 1.263 144 I CA 1.003 62.340 61.300 0.062 0.000 1.471 144 I CB -0.246 37.775 38.000 0.035 0.000 1.089 144 I HN 0.151 nan 8.210 nan 0.000 0.468 145 Y N 2.791 123.121 120.300 0.049 0.000 2.616 145 Y HA 0.180 4.729 4.550 -0.002 0.000 0.296 145 Y C 2.161 178.099 175.900 0.064 0.000 1.154 145 Y CA 0.084 58.218 58.100 0.056 0.000 1.325 145 Y CB -1.080 37.419 38.460 0.064 0.000 1.007 145 Y HN 0.483 nan 8.280 nan 0.000 0.542 146 G N -0.121 108.805 108.800 0.211 0.000 2.249 146 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.273 146 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.273 146 G C -0.007 174.981 174.900 0.146 0.000 1.036 146 G CA 0.232 45.418 45.100 0.143 0.000 0.824 146 G HN 0.354 nan 8.290 nan 0.000 0.504 147 c N 0.164 118.870 118.600 0.176 0.000 2.435 147 c HA 0.444 5.013 4.570 -0.001 0.000 0.375 147 c C 0.986 175.125 174.090 0.081 0.000 1.281 147 c CA -0.624 55.823 56.329 0.196 0.000 1.963 147 c CB 0.456 43.143 42.510 0.294 0.000 2.490 147 c HN 0.707 nan 8.230 nan 0.000 0.557 148 D N 1.661 122.060 120.400 -0.002 0.000 2.586 148 D HA -0.025 4.614 4.640 -0.001 0.000 0.234 148 D C 1.040 177.278 176.300 -0.103 0.000 1.132 148 D CA -0.175 53.776 54.000 -0.083 0.000 0.860 148 D CB 0.557 41.253 40.800 -0.173 0.000 1.159 148 D HN 0.461 nan 8.370 nan 0.000 0.490 149 L N 4.072 125.265 121.223 -0.050 0.000 2.013 149 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 149 L C 1.800 178.634 176.870 -0.061 0.000 1.073 149 L CA 1.861 56.683 54.840 -0.029 0.000 0.753 149 L CB -0.570 41.482 42.059 -0.013 0.000 0.890 149 L HN 0.643 nan 8.230 nan 0.000 0.432 150 E N -0.807 119.335 120.200 -0.097 0.000 2.077 150 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 150 E C 2.062 178.557 176.600 -0.175 0.000 0.989 150 E CA 1.123 57.458 56.400 -0.108 0.000 0.800 150 E CB -0.073 29.561 29.700 -0.110 0.000 0.746 150 E HN 0.403 nan 8.360 nan 0.000 0.452 151 K N 0.551 120.748 120.400 -0.339 0.000 2.097 151 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 151 K C 2.241 178.661 176.600 -0.301 0.000 1.049 151 K CA 0.646 56.574 56.287 -0.598 0.000 0.933 151 K CB -0.523 31.094 32.500 -1.473 0.000 0.717 151 K HN 0.062 nan 8.250 nan 0.000 0.442 152 V N 1.253 121.090 119.914 -0.128 0.000 2.295 152 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 152 V C 2.507 178.701 176.094 0.166 0.000 1.049 152 V CA 1.411 63.806 62.300 0.158 0.000 1.024 152 V CB -0.394 31.544 31.823 0.191 0.000 0.648 152 V HN -0.030 nan 8.190 nan 0.000 0.447 153 V N -0.192 119.755 119.914 0.055 0.000 2.427 153 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 153 V C 2.375 178.481 176.094 0.021 0.000 1.051 153 V CA 1.959 64.287 62.300 0.048 0.000 1.048 153 V CB -0.704 31.163 31.823 0.073 0.000 0.666 153 V HN 0.620 nan 8.190 nan 0.000 0.456 154 E N 0.088 120.281 120.200 -0.011 0.000 2.077 154 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 154 E C 2.296 178.910 176.600 0.024 0.000 0.989 154 E CA 1.867 58.250 56.400 -0.028 0.000 0.800 154 E CB -0.307 29.372 29.700 -0.035 0.000 0.746 154 E HN 0.592 nan 8.360 nan 0.000 0.452 155 T N 1.036 115.670 114.554 0.132 0.000 2.777 155 T HA -0.154 4.195 4.350 -0.001 0.000 0.266 155 T C 1.510 176.271 174.700 0.102 0.000 1.040 155 T CA 1.022 63.278 62.100 0.260 0.000 1.141 155 T CB -0.375 68.792 68.868 0.499 0.000 0.868 155 T HN 0.186 nan 8.240 nan 0.000 0.444 156 F N 2.073 121.805 119.950 -0.363 0.000 2.095 156 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 156 F C 1.885 177.358 175.800 -0.545 0.000 1.104 156 F CA 1.178 58.584 58.000 -0.989 0.000 1.232 156 F CB -0.601 37.613 39.000 -1.310 0.000 0.987 156 F HN 0.037 nan 8.300 nan 0.000 0.475 157 L N 0.121 121.062 121.223 -0.470 0.000 2.083 157 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 157 L C 2.543 179.203 176.870 -0.351 0.000 1.083 157 L CA 1.885 56.410 54.840 -0.524 0.000 0.752 157 L CB -0.870 40.953 42.059 -0.394 0.000 0.899 157 L HN 0.293 nan 8.230 nan 0.000 0.433 158 E N 0.286 120.390 120.200 -0.160 0.000 2.077 158 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 158 E C 2.239 178.895 176.600 0.094 0.000 0.989 158 E CA 1.162 57.567 56.400 0.009 0.000 0.800 158 E CB 0.030 29.806 29.700 0.125 0.000 0.746 158 E HN 0.467 nan 8.360 nan 0.000 0.452 159 A N 0.334 123.143 122.820 -0.018 0.000 1.902 159 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 159 A C 2.374 179.819 177.584 -0.231 0.000 1.181 159 A CA 1.349 53.266 52.037 -0.201 0.000 0.623 159 A CB -0.576 18.148 19.000 -0.461 0.000 0.818 159 A HN 0.216 nan 8.150 nan 0.000 0.443 160 V N 0.195 119.834 119.914 -0.459 0.000 2.358 160 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 160 V C 2.422 178.453 176.094 -0.106 0.000 1.047 160 V CA 2.311 64.391 62.300 -0.366 0.000 1.035 160 V CB -0.671 30.777 31.823 -0.624 0.000 0.658 160 V HN 0.540 nan 8.190 nan 0.000 0.452 161 K N 0.307 120.634 120.400 -0.121 0.000 2.057 161 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 161 K C 1.861 178.473 176.600 0.020 0.000 1.050 161 K CA 1.814 58.075 56.287 -0.044 0.000 0.935 161 K CB -0.304 32.161 32.500 -0.058 0.000 0.715 161 K HN 0.584 nan 8.250 nan 0.000 0.439 162 N N 0.034 118.775 118.700 0.068 0.000 2.409 162 N HA -0.071 4.668 4.740 -0.001 0.000 0.179 162 N C 0.273 175.857 175.510 0.124 0.000 1.032 162 N CA -0.292 52.825 53.050 0.111 0.000 0.898 162 N CB -0.010 38.607 38.487 0.217 0.000 0.971 162 N HN 0.004 nan 8.380 nan 0.000 0.441 163 F N 2.916 122.854 119.950 -0.020 0.000 2.608 163 F HA 0.001 4.528 4.527 -0.001 0.000 0.380 163 F C 0.079 175.880 175.800 0.002 0.000 1.083 163 F CA -0.131 57.859 58.000 -0.016 0.000 1.266 163 F CB 0.494 39.467 39.000 -0.045 0.000 1.076 163 F HN -0.279 nan 8.300 nan 0.000 0.574 164 K N 5.668 125.596 120.400 -0.786 0.000 2.449 164 K HA 0.548 4.867 4.320 -0.001 0.000 0.257 164 K C -0.092 175.864 176.600 -1.073 0.000 0.989 164 K CA -0.406 55.457 56.287 -0.706 0.000 0.916 164 K CB 1.223 33.548 32.500 -0.292 0.000 1.136 164 K HN 0.886 nan 8.250 nan 0.000 0.439 165 G N -0.540 107.638 108.800 -1.036 0.000 2.695 165 G HA2 0.365 4.325 3.960 -0.001 0.000 0.290 165 G HA3 0.365 4.325 3.960 -0.001 0.000 0.290 165 G C -0.175 174.621 174.900 -0.173 0.000 1.410 165 G CA -0.298 44.462 45.100 -0.568 0.000 0.844 165 G HN 0.343 nan 8.290 nan 0.000 0.478 166 S N -1.630 114.059 115.700 -0.018 0.000 2.691 166 S HA 0.324 4.793 4.470 -0.001 0.000 0.258 166 S C 2.055 176.699 174.600 0.074 0.000 1.078 166 S CA 1.566 59.778 58.200 0.019 0.000 1.000 166 S CB -0.018 63.184 63.200 0.004 0.000 0.942 166 S HN 1.119 nan 8.310 nan 0.000 0.521 167 A N 1.228 124.115 122.820 0.111 0.000 1.935 167 A HA 0.395 4.714 4.320 -0.001 0.000 0.214 167 A C 0.715 178.394 177.584 0.158 0.000 1.178 167 A CA 0.618 52.729 52.037 0.124 0.000 0.640 167 A CB -0.423 18.654 19.000 0.128 0.000 0.825 167 A HN 0.351 nan 8.150 nan 0.000 0.447 168 V N 1.783 121.838 119.914 0.236 0.000 2.470 168 V HA 0.119 4.238 4.120 -0.001 0.000 0.276 168 V C 0.756 176.981 176.094 0.218 0.000 1.040 168 V CA 0.127 62.576 62.300 0.248 0.000 1.008 168 V CB 0.941 32.973 31.823 0.349 0.000 0.990 168 V HN 0.376 nan 8.190 nan 0.000 0.477 169 K N 2.832 123.328 120.400 0.160 0.000 2.399 169 K HA 0.317 4.636 4.320 -0.001 0.000 0.196 169 K C 0.262 176.943 176.600 0.134 0.000 1.117 169 K CA 0.296 56.663 56.287 0.134 0.000 0.965 169 K CB 1.049 33.610 32.500 0.102 0.000 0.983 169 K HN 0.697 nan 8.250 nan 0.000 0.531 170 E N 0.947 121.232 120.200 0.141 0.000 2.256 170 E HA 0.452 4.801 4.350 -0.001 0.000 0.268 170 E C -1.229 175.474 176.600 0.172 0.000 0.877 170 E CA -0.700 55.792 56.400 0.153 0.000 0.757 170 E CB 2.910 32.700 29.700 0.150 0.000 1.183 170 E HN -0.280 nan 8.360 nan 0.000 0.418 171 V N 1.286 121.314 119.914 0.190 0.000 2.760 171 V HA 0.818 4.937 4.120 -0.001 0.000 0.309 171 V C -0.827 175.412 176.094 0.242 0.000 1.077 171 V CA -0.705 61.732 62.300 0.228 0.000 0.910 171 V CB 1.810 33.748 31.823 0.193 0.000 1.008 171 V HN 0.810 nan 8.190 nan 0.000 0.424 172 A N 3.726 126.671 122.820 0.208 0.000 2.475 172 A HA 0.933 5.252 4.320 -0.001 0.000 0.301 172 A C -1.682 175.910 177.584 0.013 0.000 1.059 172 A CA -0.602 51.467 52.037 0.052 0.000 0.710 172 A CB 1.832 20.634 19.000 -0.330 0.000 1.288 172 A HN 0.932 nan 8.150 nan 0.000 0.408 173 L N 2.379 123.553 121.223 -0.082 0.000 2.305 173 L HA 0.702 5.041 4.340 -0.001 0.000 0.284 173 L C -1.120 175.606 176.870 -0.240 0.000 1.013 173 L CA -0.290 54.376 54.840 -0.290 0.000 0.819 173 L CB 1.563 43.330 42.059 -0.487 0.000 1.227 173 L HN 0.410 nan 8.230 nan 0.000 0.417 174 V N 6.567 126.358 119.914 -0.204 0.000 2.384 174 V HA 0.511 4.630 4.120 -0.001 0.000 0.287 174 V C -0.159 175.892 176.094 -0.072 0.000 1.020 174 V CA -0.545 61.664 62.300 -0.152 0.000 0.850 174 V CB 1.395 33.128 31.823 -0.150 0.000 0.987 174 V HN 0.508 nan 8.190 nan 0.000 0.436 175 I N 4.353 124.885 120.570 -0.062 0.000 2.406 175 I HA 0.291 4.460 4.170 -0.001 0.000 0.290 175 I C 0.550 176.683 176.117 0.028 0.000 0.999 175 I CA -0.462 60.831 61.300 -0.013 0.000 1.124 175 I CB 1.532 39.502 38.000 -0.052 0.000 1.289 175 I HN 0.657 nan 8.210 nan 0.000 0.441 176 Y N 5.132 125.415 120.300 -0.028 0.000 2.153 176 Y HA -0.145 4.405 4.550 -0.001 0.000 0.289 176 Y C 1.185 177.075 175.900 -0.016 0.000 1.127 176 Y CA 1.241 59.331 58.100 -0.016 0.000 1.131 176 Y CB 0.315 38.770 38.460 -0.009 0.000 0.995 176 Y HN 0.603 nan 8.280 nan 0.000 0.505 177 D N -0.406 120.105 120.400 0.185 0.000 2.264 177 D HA 0.090 4.729 4.640 -0.001 0.000 0.249 177 D C 0.916 177.226 176.300 0.016 0.000 1.070 177 D CA -0.319 53.741 54.000 0.101 0.000 0.912 177 D CB 1.587 42.459 40.800 0.120 0.000 1.193 177 D HN 0.061 nan 8.370 nan 0.000 0.427 178 R N 1.702 122.199 120.500 -0.004 0.000 2.094 178 R HA -0.212 4.127 4.340 -0.001 0.000 0.239 178 R C 1.885 178.177 176.300 -0.014 0.000 1.137 178 R CA 1.701 57.789 56.100 -0.020 0.000 0.943 178 R CB -0.621 29.668 30.300 -0.018 0.000 0.850 178 R HN 0.440 nan 8.270 nan 0.000 0.433 179 K N 0.038 120.437 120.400 -0.002 0.000 2.044 179 K HA -0.068 4.251 4.320 -0.001 0.000 0.210 179 K C 1.982 178.577 176.600 -0.008 0.000 1.049 179 K CA 2.147 58.432 56.287 -0.003 0.000 0.927 179 K CB -0.383 32.119 32.500 0.005 0.000 0.713 179 K HN 0.262 nan 8.250 nan 0.000 0.443 180 S N 0.434 116.133 115.700 -0.002 0.000 2.387 180 S HA -0.044 4.425 4.470 -0.001 0.000 0.226 180 S C 2.011 176.593 174.600 -0.030 0.000 1.026 180 S CA 0.987 59.182 58.200 -0.008 0.000 0.972 180 S CB -0.156 63.049 63.200 0.008 0.000 0.814 180 S HN 0.507 nan 8.310 nan 0.000 0.477 181 A N 1.693 124.490 122.820 -0.040 0.000 1.933 181 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 181 A C 2.053 179.587 177.584 -0.084 0.000 1.175 181 A CA 1.152 53.143 52.037 -0.077 0.000 0.628 181 A CB -0.338 18.616 19.000 -0.076 0.000 0.814 181 A HN 0.295 nan 8.150 nan 0.000 0.444 182 E N -0.172 119.997 120.200 -0.052 0.000 2.107 182 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 182 E C 2.195 178.772 176.600 -0.038 0.000 0.982 182 E CA 1.079 57.454 56.400 -0.042 0.000 0.809 182 E CB -0.462 29.224 29.700 -0.025 0.000 0.756 182 E HN 0.390 nan 8.360 nan 0.000 0.459 183 V N 1.602 121.497 119.914 -0.033 0.000 2.343 183 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 183 V C 2.446 178.525 176.094 -0.025 0.000 1.051 183 V CA 1.815 64.100 62.300 -0.025 0.000 1.036 183 V CB -0.824 30.986 31.823 -0.022 0.000 0.654 183 V HN 0.236 nan 8.190 nan 0.000 0.451 184 A N -0.169 122.625 122.820 -0.044 0.000 1.902 184 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 184 A C 2.164 179.714 177.584 -0.056 0.000 1.181 184 A CA 2.074 54.089 52.037 -0.035 0.000 0.623 184 A CB -0.619 18.310 19.000 -0.118 0.000 0.818 184 A HN 0.446 nan 8.150 nan 0.000 0.443 185 L N 0.227 121.362 121.223 -0.147 0.000 2.042 185 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 185 L C 2.301 179.149 176.870 -0.037 0.000 1.076 185 L CA 2.732 57.480 54.840 -0.152 0.000 0.749 185 L CB -0.659 41.349 42.059 -0.085 0.000 0.893 185 L HN 0.499 nan 8.230 nan 0.000 0.432 186 K N -1.072 119.321 120.400 -0.012 0.000 2.074 186 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 186 K C 1.839 178.445 176.600 0.009 0.000 1.048 186 K CA 2.067 58.357 56.287 0.004 0.000 0.926 186 K CB -0.147 32.351 32.500 -0.002 0.000 0.713 186 K HN 0.326 nan 8.250 nan 0.000 0.444 187 V N 0.736 120.667 119.914 0.028 0.000 2.358 187 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 187 V C 2.040 178.131 176.094 -0.006 0.000 1.047 187 V CA 1.694 64.005 62.300 0.019 0.000 1.035 187 V CB -0.573 31.273 31.823 0.038 0.000 0.658 187 V HN 0.272 nan 8.190 nan 0.000 0.452 188 F N 0.607 120.388 119.950 -0.283 0.000 2.134 188 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 188 F C 2.553 178.041 175.800 -0.519 0.000 1.097 188 F CA 1.820 59.502 58.000 -0.529 0.000 1.264 188 F CB -0.164 38.278 39.000 -0.930 0.000 1.001 188 F HN 0.182 nan 8.300 nan 0.000 0.479 189 E N 0.065 120.187 120.200 -0.131 0.000 2.085 189 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 189 E C 2.015 178.631 176.600 0.027 0.000 0.994 189 E CA 1.471 57.886 56.400 0.025 0.000 0.801 189 E CB -0.233 29.520 29.700 0.087 0.000 0.743 189 E HN 0.515 nan 8.360 nan 0.000 0.453 190 R N -0.213 120.282 120.500 -0.009 0.000 2.300 190 R HA 0.198 4.537 4.340 -0.001 0.000 0.199 190 R C 1.493 177.774 176.300 -0.032 0.000 0.920 190 R CA 0.605 56.700 56.100 -0.008 0.000 1.046 190 R CB 0.372 30.667 30.300 -0.009 0.000 0.984 190 R HN -0.112 nan 8.270 nan 0.000 0.493 191 S N 0.332 115.987 115.700 -0.075 0.000 2.506 191 S HA 0.302 4.772 4.470 -0.001 0.000 0.219 191 S C 0.581 175.122 174.600 -0.099 0.000 1.031 191 S CA -0.284 57.855 58.200 -0.103 0.000 0.911 191 S CB 0.275 63.374 63.200 -0.167 0.000 0.812 191 S HN 0.105 nan 8.310 nan 0.000 0.497 192 L N 0.000 121.177 121.223 -0.077 0.000 2.949 192 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 192 L CA 0.000 54.840 54.840 0.000 0.000 0.813 192 L CB 0.000 42.087 42.059 0.046 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502