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 2fub_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 A N 1.790 124.599 122.820 -0.018 0.000 2.556 2 A HA 0.829 5.149 4.320 -0.000 0.000 0.294 2 A C -0.730 176.827 177.584 -0.044 0.000 1.091 2 A CA -0.827 51.197 52.037 -0.022 0.000 0.704 2 A CB 1.629 20.619 19.000 -0.017 0.000 1.300 2 A HN 1.534 nan 8.150 nan 0.000 0.406 3 V N 3.070 122.948 119.914 -0.060 0.000 2.421 3 V HA 0.055 4.175 4.120 -0.000 0.000 0.271 3 V C 1.087 177.129 176.094 -0.086 0.000 1.031 3 V CA 0.379 62.613 62.300 -0.110 0.000 1.032 3 V CB 0.278 32.003 31.823 -0.164 0.000 1.009 3 V HN 0.949 nan 8.190 nan 0.000 0.477 4 K N 3.565 123.913 120.400 -0.086 0.000 2.186 4 K HA 0.365 4.685 4.320 -0.000 0.000 0.202 4 K C 0.572 177.132 176.600 -0.066 0.000 1.052 4 K CA 0.994 57.244 56.287 -0.062 0.000 0.965 4 K CB 0.507 32.976 32.500 -0.052 0.000 0.746 4 K HN 0.728 nan 8.250 nan 0.000 0.457 5 A N 0.459 123.219 122.820 -0.100 0.000 2.594 5 A HA 0.704 5.024 4.320 -0.000 0.000 0.296 5 A C -1.835 175.656 177.584 -0.156 0.000 1.061 5 A CA -0.499 51.482 52.037 -0.093 0.000 0.689 5 A CB 1.751 20.709 19.000 -0.070 0.000 1.280 5 A HN 0.073 nan 8.150 nan 0.000 0.406 6 A N 1.250 124.002 122.820 -0.113 0.000 2.540 6 A HA 0.920 5.240 4.320 -0.000 0.000 0.297 6 A C -0.656 176.957 177.584 0.049 0.000 1.056 6 A CA -0.237 51.722 52.037 -0.130 0.000 0.700 6 A CB 1.278 20.101 19.000 -0.296 0.000 1.280 6 A HN 1.979 nan 8.150 nan 0.000 0.398 7 R N 0.381 120.957 120.500 0.127 0.000 2.663 7 R HA 0.810 5.150 4.340 -0.000 0.000 0.267 7 R C -1.517 174.925 176.300 0.238 0.000 1.038 7 R CA -0.823 55.368 56.100 0.152 0.000 0.886 7 R CB 1.232 31.543 30.300 0.019 0.000 1.249 7 R HN 1.552 nan 8.270 nan 0.000 0.463 8 Y N -1.013 119.299 120.300 0.020 0.000 2.592 8 Y HA 0.847 5.397 4.550 -0.000 0.000 0.334 8 Y C -0.601 175.256 175.900 -0.071 0.000 1.136 8 Y CA -0.200 57.898 58.100 -0.004 0.000 1.042 8 Y CB 1.474 39.942 38.460 0.013 0.000 1.325 8 Y HN 1.114 nan 8.280 nan 0.000 0.457 9 G N 1.869 110.452 108.800 -0.362 0.000 2.441 9 G HA2 0.405 4.365 3.960 -0.000 0.000 0.225 9 G HA3 0.405 4.365 3.960 -0.000 0.000 0.225 9 G C -2.146 172.653 174.900 -0.168 0.000 1.200 9 G CA -1.077 43.769 45.100 -0.422 0.000 0.947 9 G HN 0.594 nan 8.290 nan 0.000 0.484 10 K N 0.618 120.916 120.400 -0.169 0.000 2.376 10 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 10 K C -1.545 175.007 176.600 -0.081 0.000 0.939 10 K CA -0.669 55.563 56.287 -0.092 0.000 0.809 10 K CB 1.799 34.249 32.500 -0.084 0.000 1.121 10 K HN 0.530 nan 8.250 nan 0.000 0.425 11 D N 1.725 122.097 120.400 -0.047 0.000 2.340 11 D HA 0.401 5.041 4.640 -0.000 0.000 0.243 11 D C -0.471 175.822 176.300 -0.012 0.000 0.988 11 D CA 0.113 54.093 54.000 -0.033 0.000 0.959 11 D CB 0.788 41.573 40.800 -0.025 0.000 1.226 11 D HN 0.623 nan 8.370 nan 0.000 0.509 12 N N 0.474 119.175 118.700 0.002 0.000 2.725 12 N HA -0.135 4.604 4.740 -0.000 0.000 0.249 12 N C -0.787 174.745 175.510 0.036 0.000 1.103 12 N CA 0.400 53.465 53.050 0.025 0.000 0.707 12 N CB -1.347 37.154 38.487 0.024 0.000 1.043 12 N HN 0.160 nan 8.380 nan 0.000 0.553 13 V N 1.472 121.398 119.914 0.021 0.000 2.387 13 V HA 0.110 4.230 4.120 -0.000 0.000 0.260 13 V C 1.192 177.339 176.094 0.087 0.000 1.054 13 V CA -0.105 62.209 62.300 0.023 0.000 0.967 13 V CB 0.458 32.229 31.823 -0.086 0.000 1.036 13 V HN 0.072 nan 8.190 nan 0.000 0.481 14 R N 3.674 124.261 120.500 0.145 0.000 2.357 14 R HA 0.672 5.012 4.340 -0.000 0.000 0.296 14 R C -0.992 175.467 176.300 0.264 0.000 1.052 14 R CA -0.441 55.766 56.100 0.178 0.000 0.988 14 R CB 1.470 31.852 30.300 0.137 0.000 1.025 14 R HN 0.509 nan 8.270 nan 0.000 0.469 15 V N 3.552 123.621 119.914 0.259 0.000 2.686 15 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 15 V C -1.342 174.924 176.094 0.286 0.000 1.065 15 V CA -0.997 61.481 62.300 0.296 0.000 0.894 15 V CB 1.630 33.587 31.823 0.223 0.000 1.004 15 V HN 0.687 nan 8.190 nan 0.000 0.424 16 Y N 3.878 124.247 120.300 0.115 0.000 2.409 16 Y HA 0.756 5.306 4.550 -0.000 0.000 0.343 16 Y C -0.523 175.408 175.900 0.052 0.000 0.973 16 Y CA -0.887 57.266 58.100 0.089 0.000 1.064 16 Y CB 1.859 40.353 38.460 0.056 0.000 1.207 16 Y HN 0.650 nan 8.280 nan 0.000 0.452 17 K N 5.697 125.846 120.400 -0.419 0.000 2.443 17 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 17 K C -2.230 174.053 176.600 -0.528 0.000 0.933 17 K CA -0.925 55.179 56.287 -0.304 0.000 0.792 17 K CB 2.051 34.481 32.500 -0.116 0.000 1.185 17 K HN 0.620 nan 8.250 nan 0.000 0.425 18 V N 5.022 124.753 119.914 -0.305 0.000 2.394 18 V HA 0.272 4.391 4.120 -0.000 0.000 0.282 18 V C -0.846 175.270 176.094 0.036 0.000 1.031 18 V CA -0.393 61.806 62.300 -0.169 0.000 0.881 18 V CB 1.130 32.945 31.823 -0.014 0.000 0.982 18 V HN 0.868 nan 8.190 nan 0.000 0.451 19 H N 6.390 125.459 119.070 -0.001 0.000 2.552 19 H HA 0.417 4.973 4.556 -0.000 0.000 0.311 19 H C -0.582 174.770 175.328 0.039 0.000 1.071 19 H CA -0.682 55.394 56.048 0.047 0.000 1.307 19 H CB 1.024 30.855 29.762 0.114 0.000 1.416 19 H HN 0.633 nan 8.280 nan 0.000 0.464 20 K N 4.565 124.628 120.400 -0.562 0.000 2.300 20 K HA 0.069 4.389 4.320 -0.000 0.000 0.264 20 K C -0.525 175.757 176.600 -0.530 0.000 1.083 20 K CA -0.694 55.347 56.287 -0.410 0.000 0.958 20 K CB 0.830 33.222 32.500 -0.179 0.000 1.318 20 K HN 0.525 nan 8.250 nan 0.000 0.448 21 D N 2.482 122.642 120.400 -0.400 0.000 2.417 21 D HA -0.024 4.616 4.640 -0.000 0.000 0.250 21 D C 0.517 176.772 176.300 -0.077 0.000 1.166 21 D CA 0.460 54.369 54.000 -0.151 0.000 0.881 21 D CB 1.012 41.810 40.800 -0.002 0.000 1.164 21 D HN 0.456 nan 8.370 nan 0.000 0.467 22 E N 2.343 122.518 120.200 -0.041 0.000 2.086 22 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 22 E C 1.422 178.016 176.600 -0.009 0.000 0.975 22 E CA 0.676 57.062 56.400 -0.024 0.000 0.813 22 E CB 0.298 29.989 29.700 -0.015 0.000 0.768 22 E HN 0.301 nan 8.360 nan 0.000 0.457 23 K N 0.174 120.576 120.400 0.003 0.000 1.981 23 K HA -0.193 4.126 4.320 -0.000 0.000 0.228 23 K C 2.246 178.847 176.600 0.002 0.000 1.050 23 K CA 2.390 58.682 56.287 0.007 0.000 1.001 23 K CB -1.101 31.410 32.500 0.018 0.000 0.738 23 K HN 0.226 nan 8.250 nan 0.000 0.447 24 T N -2.475 112.082 114.554 0.006 0.000 2.995 24 T HA 0.082 4.432 4.350 -0.000 0.000 0.269 24 T C 1.586 176.280 174.700 -0.010 0.000 1.091 24 T CA 0.875 62.975 62.100 0.000 0.000 1.128 24 T CB -0.464 68.410 68.868 0.010 0.000 0.891 24 T HN 0.489 nan 8.240 nan 0.000 0.492 25 G N 0.774 109.568 108.800 -0.011 0.000 2.184 25 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 25 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 25 G C 0.149 175.053 174.900 0.006 0.000 0.975 25 G CA 0.084 45.180 45.100 -0.007 0.000 0.642 25 G HN 0.678 nan 8.290 nan 0.000 0.536 26 V N 1.693 121.608 119.914 0.001 0.000 2.530 26 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 26 V C 0.603 176.718 176.094 0.035 0.000 1.048 26 V CA -0.005 62.308 62.300 0.021 0.000 0.997 26 V CB 1.474 33.313 31.823 0.026 0.000 0.987 26 V HN 0.463 nan 8.190 nan 0.000 0.477 27 Q N 2.735 122.597 119.800 0.102 0.000 2.274 27 Q HA 0.609 4.949 4.340 -0.000 0.000 0.260 27 Q C -0.835 175.315 176.000 0.250 0.000 0.974 27 Q CA -0.600 55.284 55.803 0.135 0.000 0.876 27 Q CB 2.248 31.087 28.738 0.168 0.000 1.297 27 Q HN 0.717 nan 8.270 nan 0.000 0.446 28 T N 1.094 115.721 114.554 0.122 0.000 2.879 28 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 28 T C -0.378 174.070 174.700 -0.420 0.000 0.993 28 T CA -0.695 61.377 62.100 -0.046 0.000 0.975 28 T CB 1.294 70.160 68.868 -0.003 0.000 0.981 28 T HN 0.479 nan 8.240 nan 0.000 0.439 29 V N 1.162 120.563 119.914 -0.855 0.000 2.732 29 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 29 V C -1.696 173.755 176.094 -1.071 0.000 1.053 29 V CA -0.928 60.797 62.300 -0.958 0.000 0.957 29 V CB 1.217 32.428 31.823 -1.021 0.000 1.018 29 V HN 0.798 nan 8.190 nan 0.000 0.452 30 Y N 1.114 121.160 120.300 -0.423 0.000 2.373 30 Y HA 0.687 5.237 4.550 -0.000 0.000 0.336 30 Y C -0.005 175.823 175.900 -0.120 0.000 0.979 30 Y CA -0.518 57.459 58.100 -0.205 0.000 1.080 30 Y CB 2.016 40.335 38.460 -0.234 0.000 1.190 30 Y HN 0.850 nan 8.280 nan 0.000 0.446 31 E N 5.360 125.710 120.200 0.249 0.000 2.248 31 E HA 0.732 5.082 4.350 -0.000 0.000 0.267 31 E C -1.127 175.649 176.600 0.293 0.000 0.877 31 E CA -0.823 55.780 56.400 0.338 0.000 0.759 31 E CB 1.633 31.681 29.700 0.580 0.000 1.182 31 E HN 0.769 nan 8.360 nan 0.000 0.418 32 M N 0.468 120.239 119.600 0.285 0.000 2.721 32 M HA 0.576 5.056 4.480 -0.000 0.000 0.271 32 M C -1.529 174.915 176.300 0.240 0.000 1.259 32 M CA -0.709 54.698 55.300 0.179 0.000 0.835 32 M CB 2.371 34.988 32.600 0.029 0.000 1.689 32 M HN 0.225 nan 8.290 nan 0.000 0.470 33 T N 1.456 116.104 114.554 0.156 0.000 2.841 33 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 33 T C -1.003 173.740 174.700 0.072 0.000 0.991 33 T CA -0.507 61.689 62.100 0.160 0.000 0.966 33 T CB 1.914 70.915 68.868 0.222 0.000 0.962 33 T HN 0.506 nan 8.240 nan 0.000 0.438 34 V N 2.182 122.132 119.914 0.061 0.000 2.555 34 V HA 0.635 4.755 4.120 -0.000 0.000 0.302 34 V C -0.216 175.874 176.094 -0.006 0.000 1.038 34 V CA -0.892 61.428 62.300 0.035 0.000 0.887 34 V CB 1.783 33.649 31.823 0.071 0.000 0.991 34 V HN 1.088 nan 8.190 nan 0.000 0.434 35 C N 5.560 124.843 119.300 -0.028 0.000 2.396 35 C HA 0.854 5.314 4.460 -0.000 0.000 0.321 35 C C -0.659 174.278 174.990 -0.088 0.000 1.233 35 C CA -0.176 58.808 59.018 -0.056 0.000 1.440 35 C CB 0.548 28.259 27.740 -0.047 0.000 2.110 35 C HN 0.721 nan 8.230 nan 0.000 0.473 36 V N 7.506 127.337 119.914 -0.138 0.000 2.444 36 V HA 0.521 4.641 4.120 -0.000 0.000 0.294 36 V C -0.349 175.576 176.094 -0.282 0.000 1.022 36 V CA -0.298 61.871 62.300 -0.219 0.000 0.850 36 V CB 1.572 33.200 31.823 -0.324 0.000 0.992 36 V HN 0.829 nan 8.190 nan 0.000 0.426 37 L N 5.811 126.894 121.223 -0.232 0.000 2.346 37 L HA 0.645 4.985 4.340 -0.000 0.000 0.276 37 L C -0.730 175.984 176.870 -0.260 0.000 1.006 37 L CA -0.545 54.142 54.840 -0.256 0.000 0.817 37 L CB 1.995 43.988 42.059 -0.111 0.000 1.272 37 L HN 0.392 nan 8.230 nan 0.000 0.421 38 L N 2.309 123.268 121.223 -0.440 0.000 2.331 38 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 38 L C -0.346 176.471 176.870 -0.088 0.000 1.022 38 L CA -0.655 53.985 54.840 -0.334 0.000 0.812 38 L CB 1.885 43.637 42.059 -0.512 0.000 1.257 38 L HN 0.602 nan 8.230 nan 0.000 0.435 39 E N 0.455 120.656 120.200 0.001 0.000 2.277 39 E HA 0.794 5.144 4.350 -0.000 0.000 0.266 39 E C -0.204 176.410 176.600 0.024 0.000 0.901 39 E CA -0.627 55.821 56.400 0.079 0.000 0.782 39 E CB 2.714 32.498 29.700 0.140 0.000 1.228 39 E HN 0.776 nan 8.360 nan 0.000 0.424 40 G N 0.983 109.819 108.800 0.060 0.000 2.552 40 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.137 40 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.137 40 G C -1.234 173.735 174.900 0.115 0.000 1.135 40 G CA -0.813 44.301 45.100 0.024 0.000 1.047 40 G HN 0.420 nan 8.290 nan 0.000 0.501 41 E N 1.366 121.622 120.200 0.094 0.000 1.892 41 E HA 0.350 4.700 4.350 -0.000 0.000 0.271 41 E C 0.677 177.394 176.600 0.194 0.000 1.146 41 E CA -0.010 56.499 56.400 0.182 0.000 1.096 41 E CB -0.137 29.698 29.700 0.224 0.000 1.155 41 E HN 0.483 nan 8.360 nan 0.000 0.458 42 I N -2.167 118.507 120.570 0.173 0.000 4.225 42 I HA 0.218 4.388 4.170 -0.000 0.000 0.327 42 I C 0.772 177.022 176.117 0.221 0.000 1.422 42 I CA -0.317 61.086 61.300 0.172 0.000 1.150 42 I CB 0.520 38.623 38.000 0.172 0.000 1.192 42 I HN -0.052 nan 8.210 nan 0.000 0.440 43 E N 2.196 122.509 120.200 0.188 0.000 2.097 43 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 43 E C 2.244 178.962 176.600 0.198 0.000 1.000 43 E CA 2.712 59.224 56.400 0.187 0.000 0.804 43 E CB -0.709 29.042 29.700 0.084 0.000 0.740 43 E HN 0.724 nan 8.360 nan 0.000 0.454 44 T N -1.332 113.286 114.554 0.108 0.000 2.881 44 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 44 T C 1.987 176.699 174.700 0.019 0.000 1.068 44 T CA 1.356 63.489 62.100 0.055 0.000 1.131 44 T CB -0.548 68.334 68.868 0.023 0.000 0.871 44 T HN 0.249 nan 8.240 nan 0.000 0.479 45 S N 0.619 116.306 115.700 -0.021 0.000 2.402 45 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 45 S C 1.775 176.238 174.600 -0.229 0.000 1.021 45 S CA 0.501 58.589 58.200 -0.186 0.000 0.974 45 S CB -0.883 62.107 63.200 -0.351 0.000 0.800 45 S HN 0.654 nan 8.310 nan 0.000 0.484 46 Y N 2.560 122.822 120.300 -0.063 0.000 2.269 46 Y HA 0.063 4.613 4.550 -0.000 0.000 0.294 46 Y C 3.283 179.164 175.900 -0.032 0.000 1.120 46 Y CA 1.261 59.334 58.100 -0.046 0.000 1.159 46 Y CB -0.779 37.661 38.460 -0.035 0.000 1.024 46 Y HN 0.530 nan 8.280 nan 0.000 0.532 47 T N -3.203 111.440 114.554 0.149 0.000 3.031 47 T HA 0.062 4.412 4.350 -0.000 0.000 0.254 47 T C 1.350 176.073 174.700 0.038 0.000 1.060 47 T CA 0.586 62.733 62.100 0.079 0.000 1.135 47 T CB 0.086 68.992 68.868 0.063 0.000 0.896 47 T HN -0.081 nan 8.240 nan 0.000 0.472 48 K N 0.971 121.385 120.400 0.023 0.000 2.387 48 K HA 0.633 4.953 4.320 -0.000 0.000 0.203 48 K C 0.995 177.586 176.600 -0.015 0.000 1.030 48 K CA 0.352 56.642 56.287 0.004 0.000 1.099 48 K CB 0.393 32.894 32.500 0.002 0.000 0.863 48 K HN 0.470 nan 8.250 nan 0.000 0.529 49 A N 2.048 124.851 122.820 -0.029 0.000 2.799 49 A HA -0.229 4.091 4.320 -0.000 0.000 0.287 49 A C -0.076 177.471 177.584 -0.062 0.000 1.484 49 A CA 1.194 53.198 52.037 -0.054 0.000 0.813 49 A CB -2.165 16.810 19.000 -0.042 0.000 1.009 49 A HN 0.364 nan 8.150 nan 0.000 0.545 50 D N -0.195 120.167 120.400 -0.063 0.000 2.479 50 D HA 0.440 5.080 4.640 -0.000 0.000 0.218 50 D C 0.950 177.194 176.300 -0.093 0.000 1.131 50 D CA -0.369 53.593 54.000 -0.063 0.000 0.916 50 D CB 0.086 40.861 40.800 -0.042 0.000 1.022 50 D HN 0.244 nan 8.370 nan 0.000 0.515 51 N N 1.247 119.888 118.700 -0.098 0.000 2.571 51 N HA -0.124 4.616 4.740 -0.000 0.000 0.189 51 N C 1.658 177.110 175.510 -0.097 0.000 1.154 51 N CA 0.388 53.367 53.050 -0.117 0.000 0.907 51 N CB 0.077 38.503 38.487 -0.102 0.000 0.977 51 N HN 0.486 nan 8.380 nan 0.000 0.449 52 S N -0.193 115.458 115.700 -0.082 0.000 2.447 52 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 52 S C 1.821 176.356 174.600 -0.108 0.000 1.006 52 S CA 1.024 59.177 58.200 -0.078 0.000 0.957 52 S CB -0.510 62.647 63.200 -0.070 0.000 0.773 52 S HN 0.156 nan 8.310 nan 0.000 0.507 53 V N -1.133 118.715 119.914 -0.109 0.000 3.541 53 V HA 0.448 4.568 4.120 -0.000 0.000 0.267 53 V C 0.725 176.848 176.094 0.048 0.000 1.213 53 V CA -0.075 62.171 62.300 -0.090 0.000 1.149 53 V CB -1.054 30.762 31.823 -0.011 0.000 0.822 53 V HN 0.470 nan 8.190 nan 0.000 0.462 54 I N 1.698 122.228 120.570 -0.067 0.000 2.301 54 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 54 I C -0.138 175.973 176.117 -0.009 0.000 1.046 54 I CA -0.517 60.708 61.300 -0.126 0.000 1.282 54 I CB 1.524 39.365 38.000 -0.266 0.000 1.409 54 I HN -0.060 nan 8.210 nan 0.000 0.484 55 V N 7.233 127.173 119.914 0.044 0.000 2.421 55 V HA 0.115 4.235 4.120 -0.000 0.000 0.271 55 V C 1.040 177.196 176.094 0.103 0.000 1.031 55 V CA -0.402 61.876 62.300 -0.037 0.000 1.032 55 V CB 0.346 31.985 31.823 -0.306 0.000 1.009 55 V HN 0.840 nan 8.190 nan 0.000 0.477 56 A N 4.529 127.392 122.820 0.070 0.000 2.498 56 A HA 0.283 4.603 4.320 -0.000 0.000 0.239 56 A C 1.735 179.379 177.584 0.101 0.000 1.068 56 A CA 0.428 52.514 52.037 0.082 0.000 0.766 56 A CB 0.165 19.192 19.000 0.044 0.000 1.003 56 A HN 1.102 nan 8.150 nan 0.000 0.497 57 T N -0.288 114.334 114.554 0.113 0.000 2.759 57 T HA -0.238 4.111 4.350 -0.000 0.000 0.269 57 T C 1.269 175.988 174.700 0.032 0.000 1.042 57 T CA 2.102 64.234 62.100 0.054 0.000 1.140 57 T CB -0.575 68.326 68.868 0.055 0.000 0.864 57 T HN 0.734 nan 8.240 nan 0.000 0.455 58 D N 1.224 121.652 120.400 0.046 0.000 2.133 58 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 58 D C 2.230 178.570 176.300 0.068 0.000 0.997 58 D CA 1.553 55.584 54.000 0.053 0.000 0.840 58 D CB -0.305 40.527 40.800 0.053 0.000 0.947 58 D HN 0.480 nan 8.370 nan 0.000 0.452 59 S N -0.599 115.150 115.700 0.081 0.000 2.383 59 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 59 S C 2.077 176.763 174.600 0.142 0.000 1.026 59 S CA 0.539 58.808 58.200 0.115 0.000 0.981 59 S CB -0.225 63.056 63.200 0.135 0.000 0.818 59 S HN 0.336 nan 8.310 nan 0.000 0.472 60 I N 1.715 122.355 120.570 0.118 0.000 2.226 60 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 60 I C 2.574 178.731 176.117 0.068 0.000 1.100 60 I CA 1.258 62.641 61.300 0.137 0.000 1.374 60 I CB -0.252 37.697 38.000 -0.085 0.000 1.057 60 I HN 0.263 nan 8.210 nan 0.000 0.413 61 K N 1.072 121.467 120.400 -0.007 0.000 2.002 61 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 61 K C 1.964 178.478 176.600 -0.144 0.000 1.048 61 K CA 1.819 58.033 56.287 -0.121 0.000 0.930 61 K CB -0.125 32.336 32.500 -0.064 0.000 0.714 61 K HN 0.226 nan 8.250 nan 0.000 0.438 62 N N 0.529 119.261 118.700 0.054 0.000 2.069 62 N HA -0.171 4.569 4.740 -0.000 0.000 0.196 62 N C 1.751 177.315 175.510 0.090 0.000 1.024 62 N CA 2.191 55.328 53.050 0.145 0.000 0.869 62 N CB -1.003 37.562 38.487 0.130 0.000 1.035 62 N HN 0.304 nan 8.380 nan 0.000 0.434 63 T N 1.527 116.113 114.554 0.054 0.000 2.788 63 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 63 T C 2.122 176.791 174.700 -0.052 0.000 1.044 63 T CA 0.664 62.746 62.100 -0.029 0.000 1.139 63 T CB -0.196 68.659 68.868 -0.021 0.000 0.867 63 T HN 0.196 nan 8.240 nan 0.000 0.454 64 I N -0.030 120.520 120.570 -0.033 0.000 2.179 64 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 64 I C 2.190 178.342 176.117 0.059 0.000 1.088 64 I CA 1.451 62.737 61.300 -0.023 0.000 1.357 64 I CB -0.437 37.476 38.000 -0.144 0.000 1.051 64 I HN 0.190 nan 8.210 nan 0.000 0.409 65 Y N 0.677 121.031 120.300 0.089 0.000 2.128 65 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 65 Y C 2.423 178.347 175.900 0.041 0.000 1.154 65 Y CA 1.180 59.320 58.100 0.066 0.000 1.149 65 Y CB -0.985 37.506 38.460 0.052 0.000 0.976 65 Y HN 0.088 nan 8.280 nan 0.000 0.505 66 I N -0.661 120.004 120.570 0.158 0.000 2.163 66 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 66 I C 2.207 178.341 176.117 0.030 0.000 1.085 66 I CA 1.999 63.333 61.300 0.058 0.000 1.347 66 I CB -0.718 37.280 38.000 -0.004 0.000 1.044 66 I HN 0.189 nan 8.210 nan 0.000 0.408 67 T N 0.597 115.158 114.554 0.011 0.000 2.777 67 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 67 T C 2.074 176.906 174.700 0.219 0.000 1.040 67 T CA 1.308 63.431 62.100 0.040 0.000 1.141 67 T CB -0.392 68.443 68.868 -0.055 0.000 0.868 67 T HN 0.473 nan 8.240 nan 0.000 0.444 68 A N 1.904 124.890 122.820 0.277 0.000 1.908 68 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 68 A C 2.199 179.787 177.584 0.007 0.000 1.181 68 A CA 2.083 54.148 52.037 0.046 0.000 0.627 68 A CB -0.569 18.432 19.000 0.001 0.000 0.818 68 A HN 0.347 nan 8.150 nan 0.000 0.445 69 K N 0.296 120.727 120.400 0.051 0.000 2.044 69 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 69 K C 2.001 178.609 176.600 0.014 0.000 1.049 69 K CA 2.230 58.534 56.287 0.029 0.000 0.927 69 K CB -0.338 32.186 32.500 0.039 0.000 0.713 69 K HN 0.655 nan 8.250 nan 0.000 0.443 70 Q N -0.041 119.769 119.800 0.017 0.000 2.424 70 Q HA 0.105 4.445 4.340 -0.000 0.000 0.204 70 Q C -0.154 175.848 176.000 0.003 0.000 0.933 70 Q CA 0.313 56.119 55.803 0.004 0.000 0.929 70 Q CB 0.292 29.026 28.738 -0.007 0.000 1.037 70 Q HN 0.307 nan 8.270 nan 0.000 0.511 71 N N 1.262 119.972 118.700 0.017 0.000 2.509 71 N HA 0.380 5.120 4.740 -0.000 0.000 0.280 71 N C -2.843 172.641 175.510 -0.042 0.000 1.306 71 N CA -1.546 51.511 53.050 0.013 0.000 0.782 71 N CB 1.954 40.488 38.487 0.077 0.000 1.493 71 N HN -0.152 nan 8.380 nan 0.000 0.498 72 P HA 0.026 nan 4.420 nan 0.000 0.269 72 P C 0.772 177.926 177.300 -0.243 0.000 1.215 72 P CA -0.113 62.879 63.100 -0.180 0.000 0.780 72 P CB 0.789 32.394 31.700 -0.158 0.000 0.898 73 V N -1.546 118.070 119.914 -0.496 0.000 3.578 73 V HA 0.215 4.335 4.120 -0.000 0.000 0.290 73 V C 0.744 176.531 176.094 -0.512 0.000 1.376 73 V CA 0.448 62.308 62.300 -0.733 0.000 1.083 73 V CB -0.215 31.085 31.823 -0.872 0.000 0.911 73 V HN 0.603 nan 8.190 nan 0.000 0.433 74 T N 2.556 116.826 114.554 -0.474 0.000 2.876 74 T HA 0.625 4.975 4.350 -0.000 0.000 0.289 74 T C -2.920 171.673 174.700 -0.179 0.000 1.014 74 T CA -1.662 60.222 62.100 -0.359 0.000 0.986 74 T CB 2.053 70.592 68.868 -0.549 0.000 1.021 74 T HN 0.305 nan 8.240 nan 0.000 0.458 75 P HA 0.290 nan 4.420 nan 0.000 0.274 75 P C -2.152 175.064 177.300 -0.140 0.000 1.237 75 P CA -1.452 61.595 63.100 -0.089 0.000 0.793 75 P CB 0.390 32.108 31.700 0.031 0.000 0.977 76 P HA -0.166 nan 4.420 nan 0.000 0.218 76 P C 1.102 178.297 177.300 -0.175 0.000 1.148 76 P CA 1.500 64.535 63.100 -0.108 0.000 0.822 76 P CB 0.124 31.750 31.700 -0.124 0.000 0.784 77 E N -0.492 119.487 120.200 -0.369 0.000 2.160 77 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 77 E C 1.947 178.224 176.600 -0.539 0.000 0.991 77 E CA 0.780 56.801 56.400 -0.631 0.000 0.810 77 E CB -0.913 27.887 29.700 -1.499 0.000 0.742 77 E HN 0.177 nan 8.360 nan 0.000 0.466 78 L N -0.594 120.394 121.223 -0.392 0.000 2.084 78 L HA 0.025 4.365 4.340 -0.000 0.000 0.202 78 L C 1.942 178.742 176.870 -0.117 0.000 1.074 78 L CA 1.391 56.102 54.840 -0.214 0.000 0.757 78 L CB -0.682 41.317 42.059 -0.101 0.000 0.918 78 L HN 0.106 nan 8.230 nan 0.000 0.444 79 F N 0.931 120.763 119.950 -0.197 0.000 2.091 79 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 79 F C 2.197 177.920 175.800 -0.129 0.000 1.103 79 F CA 1.825 59.732 58.000 -0.155 0.000 1.228 79 F CB -1.084 37.820 39.000 -0.160 0.000 0.984 79 F HN 0.164 nan 8.300 nan 0.000 0.477 80 G N -1.014 107.630 108.800 -0.259 0.000 2.440 80 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 80 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 80 G C 1.809 176.555 174.900 -0.256 0.000 1.154 80 G CA 1.065 45.987 45.100 -0.296 0.000 0.767 80 G HN 0.455 nan 8.290 nan 0.000 0.552 81 S N 0.515 116.085 115.700 -0.217 0.000 2.368 81 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 81 S C 2.275 176.786 174.600 -0.149 0.000 1.029 81 S CA 0.879 58.984 58.200 -0.157 0.000 0.988 81 S CB -0.205 62.904 63.200 -0.152 0.000 0.838 81 S HN 0.392 nan 8.310 nan 0.000 0.462 82 I N 1.125 121.584 120.570 -0.186 0.000 2.127 82 I HA -0.192 3.978 4.170 -0.000 0.000 0.241 82 I C 2.320 178.325 176.117 -0.186 0.000 1.075 82 I CA 0.898 62.100 61.300 -0.164 0.000 1.334 82 I CB -0.361 37.551 38.000 -0.147 0.000 1.040 82 I HN 0.224 nan 8.210 nan 0.000 0.405 83 L N 1.063 122.083 121.223 -0.338 0.000 2.079 83 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 83 L C 2.256 179.139 176.870 0.021 0.000 1.081 83 L CA 2.212 56.892 54.840 -0.266 0.000 0.752 83 L CB -1.248 40.530 42.059 -0.469 0.000 0.896 83 L HN 0.224 nan 8.230 nan 0.000 0.433 84 G N -2.703 106.089 108.800 -0.013 0.000 2.408 84 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 84 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 84 G C 1.436 176.386 174.900 0.083 0.000 1.156 84 G CA 0.834 45.985 45.100 0.085 0.000 0.793 84 G HN 0.385 nan 8.290 nan 0.000 0.535 85 T N 0.230 114.785 114.554 0.002 0.000 2.759 85 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 85 T C 2.022 176.706 174.700 -0.027 0.000 1.042 85 T CA 1.665 63.757 62.100 -0.014 0.000 1.140 85 T CB -0.355 68.492 68.868 -0.035 0.000 0.864 85 T HN 0.604 nan 8.240 nan 0.000 0.455 86 H N 0.385 119.369 119.070 -0.143 0.000 2.353 86 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 86 H C 1.727 176.906 175.328 -0.248 0.000 1.103 86 H CA 1.747 57.642 56.048 -0.256 0.000 1.293 86 H CB -0.512 28.998 29.762 -0.420 0.000 1.372 86 H HN 0.383 nan 8.280 nan 0.000 0.501 87 F N 0.139 120.047 119.950 -0.071 0.000 2.259 87 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 87 F C 2.352 178.128 175.800 -0.039 0.000 1.088 87 F CA 1.195 59.182 58.000 -0.023 0.000 1.358 87 F CB -0.230 38.796 39.000 0.044 0.000 1.040 87 F HN 0.342 nan 8.300 nan 0.000 0.505 88 I N -2.615 118.004 120.570 0.080 0.000 2.716 88 I HA -0.011 4.159 4.170 -0.000 0.000 0.259 88 I C 1.803 177.906 176.117 -0.024 0.000 1.172 88 I CA 1.170 62.490 61.300 0.034 0.000 1.478 88 I CB -0.594 37.423 38.000 0.028 0.000 1.104 88 I HN 0.022 nan 8.210 nan 0.000 0.439 89 E N 1.683 121.823 120.200 -0.101 0.000 2.051 89 E HA -0.184 4.166 4.350 -0.000 0.000 0.189 89 E C 1.966 178.423 176.600 -0.237 0.000 0.979 89 E CA 0.920 57.237 56.400 -0.139 0.000 0.803 89 E CB -0.020 29.594 29.700 -0.144 0.000 0.761 89 E HN 0.353 nan 8.360 nan 0.000 0.451 90 K N 0.362 120.496 120.400 -0.443 0.000 2.063 90 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 90 K C -0.188 176.009 176.600 -0.672 0.000 1.048 90 K CA 1.155 57.028 56.287 -0.691 0.000 0.928 90 K CB -0.030 31.760 32.500 -1.183 0.000 0.713 90 K HN 0.004 nan 8.250 nan 0.000 0.442 91 Y N 0.637 120.881 120.300 -0.093 0.000 2.328 91 Y HA 0.325 4.875 4.550 -0.000 0.000 0.336 91 Y C 0.764 176.660 175.900 -0.007 0.000 0.960 91 Y CA -1.004 57.096 58.100 -0.001 0.000 1.134 91 Y CB 1.533 39.983 38.460 -0.016 0.000 1.166 91 Y HN -0.009 nan 8.280 nan 0.000 0.464 92 N N 1.186 120.015 118.700 0.214 0.000 2.104 92 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 92 N C 1.443 177.032 175.510 0.132 0.000 1.024 92 N CA 1.511 54.660 53.050 0.165 0.000 0.853 92 N CB -0.037 38.539 38.487 0.148 0.000 1.008 92 N HN 0.779 nan 8.380 nan 0.000 0.424 93 H N -0.525 118.517 119.070 -0.047 0.000 2.539 93 H HA 0.182 4.738 4.556 -0.000 0.000 0.267 93 H C 0.063 175.079 175.328 -0.521 0.000 0.982 93 H CA -0.156 55.765 56.048 -0.211 0.000 1.146 93 H CB 0.040 29.776 29.762 -0.044 0.000 1.382 93 H HN 0.001 nan 8.280 nan 0.000 0.577 94 I N 2.414 122.536 120.570 -0.747 0.000 2.312 94 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 94 I C 0.217 176.065 176.117 -0.449 0.000 1.008 94 I CA -0.537 60.420 61.300 -0.571 0.000 1.226 94 I CB 0.813 38.624 38.000 -0.316 0.000 1.371 94 I HN 0.269 nan 8.210 nan 0.000 0.468 95 H N 3.832 122.881 119.070 -0.034 0.000 2.740 95 H HA 0.560 5.116 4.556 -0.000 0.000 0.265 95 H C 0.355 175.662 175.328 -0.035 0.000 0.978 95 H CA -0.043 55.997 56.048 -0.014 0.000 1.198 95 H CB 1.138 30.906 29.762 0.009 0.000 1.467 95 H HN 0.648 nan 8.280 nan 0.000 0.511 96 A N 0.951 123.774 122.820 0.004 0.000 2.488 96 A HA 0.769 5.089 4.320 -0.000 0.000 0.298 96 A C -1.292 176.127 177.584 -0.275 0.000 1.044 96 A CA -0.404 51.558 52.037 -0.124 0.000 0.693 96 A CB 1.134 20.113 19.000 -0.034 0.000 1.272 96 A HN 0.217 nan 8.150 nan 0.000 0.402 97 A N 2.330 124.900 122.820 -0.417 0.000 2.330 97 A HA 0.758 5.078 4.320 -0.000 0.000 0.313 97 A C -0.936 176.262 177.584 -0.643 0.000 1.124 97 A CA -0.543 51.247 52.037 -0.410 0.000 0.774 97 A CB 0.727 19.641 19.000 -0.144 0.000 1.198 97 A HN 0.838 nan 8.150 nan 0.000 0.465 98 H N 1.794 120.783 119.070 -0.135 0.000 2.511 98 H HA 0.490 5.046 4.556 -0.000 0.000 0.328 98 H C -1.087 174.164 175.328 -0.129 0.000 1.044 98 H CA -0.458 55.525 56.048 -0.109 0.000 1.212 98 H CB 1.644 31.346 29.762 -0.100 0.000 1.428 98 H HN 0.331 nan 8.280 nan 0.000 0.483 99 V N 4.172 124.064 119.914 -0.038 0.000 2.448 99 V HA 0.164 4.284 4.120 -0.000 0.000 0.295 99 V C 0.323 176.387 176.094 -0.051 0.000 1.025 99 V CA -0.874 61.385 62.300 -0.069 0.000 0.859 99 V CB 1.846 33.607 31.823 -0.103 0.000 0.988 99 V HN 0.730 nan 8.190 nan 0.000 0.431 100 N N 4.873 123.544 118.700 -0.048 0.000 2.362 100 N HA 0.641 5.380 4.740 -0.000 0.000 0.298 100 N C -1.495 173.990 175.510 -0.041 0.000 1.048 100 N CA -0.409 52.612 53.050 -0.048 0.000 0.858 100 N CB 1.947 40.407 38.487 -0.045 0.000 1.218 100 N HN 0.612 nan 8.380 nan 0.000 0.488 101 I N 2.406 122.945 120.570 -0.051 0.000 2.533 101 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 101 I C -0.579 175.483 176.117 -0.092 0.000 1.056 101 I CA -0.981 60.294 61.300 -0.042 0.000 1.057 101 I CB 2.263 40.257 38.000 -0.010 0.000 1.240 101 I HN 0.117 nan 8.210 nan 0.000 0.423 102 V N 4.816 124.656 119.914 -0.122 0.000 2.417 102 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 102 V C -0.327 175.539 176.094 -0.380 0.000 1.024 102 V CA -0.588 61.569 62.300 -0.239 0.000 0.861 102 V CB 1.721 33.399 31.823 -0.242 0.000 0.985 102 V HN 0.837 nan 8.190 nan 0.000 0.436 103 C N 6.180 125.260 119.300 -0.367 0.000 2.295 103 C HA 0.546 5.006 4.460 -0.000 0.000 0.331 103 C C 0.155 174.878 174.990 -0.444 0.000 1.280 103 C CA -0.467 58.353 59.018 -0.331 0.000 1.746 103 C CB -0.507 27.108 27.740 -0.208 0.000 2.328 103 C HN 0.889 nan 8.230 nan 0.000 0.521 104 H N 3.713 122.721 119.070 -0.103 0.000 2.487 104 H HA 0.312 4.868 4.556 -0.000 0.000 0.333 104 H C 0.034 175.202 175.328 -0.266 0.000 1.114 104 H CA -0.175 55.754 56.048 -0.199 0.000 1.310 104 H CB 0.864 30.468 29.762 -0.262 0.000 1.462 104 H HN 0.578 nan 8.280 nan 0.000 0.516 105 R N 1.944 122.344 120.500 -0.166 0.000 2.370 105 R HA 0.021 4.361 4.340 -0.000 0.000 0.309 105 R C -0.672 175.480 176.300 -0.248 0.000 1.059 105 R CA 0.338 56.359 56.100 -0.131 0.000 0.981 105 R CB 0.383 30.655 30.300 -0.047 0.000 0.972 105 R HN 0.534 nan 8.270 nan 0.000 0.437 106 W N 2.514 123.823 121.300 0.016 0.000 2.485 106 W HA 0.196 4.856 4.660 -0.000 0.000 0.297 106 W C -0.397 176.188 176.519 0.111 0.000 0.999 106 W CA -0.738 56.620 57.345 0.022 0.000 1.512 106 W CB 1.842 31.195 29.460 -0.178 0.000 1.322 106 W HN 0.371 nan 8.180 nan 0.000 0.419 107 T N 3.343 118.145 114.554 0.413 0.000 2.749 107 T HA 0.174 4.524 4.350 -0.000 0.000 0.295 107 T C 0.447 175.382 174.700 0.391 0.000 0.936 107 T CA -0.560 61.743 62.100 0.338 0.000 1.060 107 T CB 0.541 69.539 68.868 0.216 0.000 0.904 107 T HN 0.262 nan 8.240 nan 0.000 0.500 108 R N 3.697 124.410 120.500 0.356 0.000 2.494 108 R HA 0.022 4.362 4.340 -0.000 0.000 0.291 108 R C 0.278 176.585 176.300 0.011 0.000 0.953 108 R CA 0.278 56.429 56.100 0.084 0.000 1.098 108 R CB 0.141 30.478 30.300 0.060 0.000 0.911 108 R HN 0.612 nan 8.270 nan 0.000 0.407 109 M N 3.168 122.704 119.600 -0.107 0.000 2.238 109 M HA 0.021 4.501 4.480 -0.000 0.000 0.347 109 M C -0.254 176.033 176.300 -0.022 0.000 1.173 109 M CA 0.453 55.723 55.300 -0.049 0.000 1.147 109 M CB 0.758 33.291 32.600 -0.111 0.000 1.547 109 M HN 0.455 nan 8.290 nan 0.000 0.455 110 D N 3.883 124.284 120.400 0.001 0.000 2.359 110 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 110 D C -0.627 175.675 176.300 0.004 0.000 1.118 110 D CA -0.078 53.927 54.000 0.008 0.000 0.844 110 D CB 1.011 41.821 40.800 0.016 0.000 1.059 110 D HN 0.265 nan 8.370 nan 0.000 0.493 111 I N 2.574 123.152 120.570 0.013 0.000 2.328 111 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 111 I C 0.314 176.438 176.117 0.012 0.000 1.012 111 I CA -0.413 60.894 61.300 0.012 0.000 1.195 111 I CB 0.648 38.671 38.000 0.038 0.000 1.350 111 I HN 0.312 nan 8.210 nan 0.000 0.464 112 D N 5.718 126.121 120.400 0.006 0.000 2.760 112 D HA -0.168 4.472 4.640 -0.000 0.000 0.244 112 D C 1.328 177.630 176.300 0.003 0.000 1.123 112 D CA 1.292 55.294 54.000 0.004 0.000 0.719 112 D CB -0.759 40.043 40.800 0.003 0.000 1.045 112 D HN 1.099 nan 8.370 nan 0.000 0.426 113 G N -0.114 108.689 108.800 0.005 0.000 2.302 113 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.263 113 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.263 113 G C 0.258 175.159 174.900 0.002 0.000 0.995 113 G CA 1.153 46.256 45.100 0.005 0.000 0.622 113 G HN 0.590 nan 8.290 nan 0.000 0.538 114 K N 1.149 121.547 120.400 -0.003 0.000 2.206 114 K HA 0.535 4.855 4.320 -0.000 0.000 0.264 114 K C -3.007 173.583 176.600 -0.016 0.000 0.967 114 K CA -2.312 53.967 56.287 -0.013 0.000 0.844 114 K CB 2.619 35.103 32.500 -0.027 0.000 1.099 114 K HN 0.038 nan 8.250 nan 0.000 0.441 115 P HA -0.117 nan 4.420 nan 0.000 0.258 115 P C -0.455 176.798 177.300 -0.079 0.000 1.187 115 P CA 0.438 63.520 63.100 -0.031 0.000 0.767 115 P CB 0.091 31.779 31.700 -0.020 0.000 0.770 116 H N 7.226 126.190 119.070 -0.177 0.000 2.803 116 H HA 0.063 4.619 4.556 -0.000 0.000 0.330 116 H C -1.141 173.998 175.328 -0.315 0.000 1.057 116 H CA -1.384 54.508 56.048 -0.260 0.000 1.458 116 H CB 1.037 30.615 29.762 -0.307 0.000 1.470 116 H HN 0.270 nan 8.280 nan 0.000 0.560 117 P HA -0.115 nan 4.420 nan 0.000 0.222 117 P C 0.366 177.589 177.300 -0.128 0.000 1.147 117 P CA 1.520 64.422 63.100 -0.330 0.000 0.790 117 P CB 0.197 31.697 31.700 -0.334 0.000 0.780 118 H N -4.201 114.874 119.070 0.009 0.000 3.234 118 H HA 0.456 5.012 4.556 -0.000 0.000 0.253 118 H C -0.837 174.375 175.328 -0.194 0.000 1.171 118 H CA -0.393 55.642 56.048 -0.022 0.000 0.990 118 H CB -0.004 29.806 29.762 0.080 0.000 2.344 118 H HN -0.190 nan 8.280 nan 0.000 0.713 119 S N 1.001 116.401 115.700 -0.499 0.000 2.526 119 S HA 0.656 5.126 4.470 -0.000 0.000 0.293 119 S C -1.148 172.926 174.600 -0.877 0.000 1.092 119 S CA -0.464 57.421 58.200 -0.525 0.000 0.980 119 S CB 1.604 64.481 63.200 -0.538 0.000 1.048 119 S HN 0.277 nan 8.310 nan 0.000 0.483 120 F N 1.210 121.146 119.950 -0.022 0.000 2.626 120 F HA 0.674 5.201 4.527 -0.000 0.000 0.311 120 F C -0.406 175.520 175.800 0.210 0.000 1.088 120 F CA -0.946 57.109 58.000 0.091 0.000 0.949 120 F CB 1.333 40.382 39.000 0.081 0.000 1.322 120 F HN 0.418 nan 8.300 nan 0.000 0.461 121 I N 1.479 122.365 120.570 0.526 0.000 2.619 121 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 121 I C -1.022 175.330 176.117 0.391 0.000 1.100 121 I CA -1.015 60.532 61.300 0.412 0.000 1.043 121 I CB 1.796 39.921 38.000 0.208 0.000 1.239 121 I HN 0.670 nan 8.210 nan 0.000 0.420 122 R N 5.547 126.180 120.500 0.221 0.000 2.408 122 R HA 0.196 4.536 4.340 -0.000 0.000 0.308 122 R C 0.211 176.514 176.300 0.005 0.000 1.210 122 R CA -0.253 55.800 56.100 -0.077 0.000 1.115 122 R CB -0.019 30.088 30.300 -0.321 0.000 1.127 122 R HN 0.640 nan 8.270 nan 0.000 0.523 123 D N 0.757 121.184 120.400 0.046 0.000 2.340 123 D HA 0.023 4.662 4.640 -0.000 0.000 0.220 123 D C -0.325 175.996 176.300 0.035 0.000 1.039 123 D CA 0.029 54.064 54.000 0.058 0.000 0.866 123 D CB 0.310 41.161 40.800 0.085 0.000 0.913 123 D HN 0.303 nan 8.370 nan 0.000 0.523 124 S N -0.899 114.806 115.700 0.009 0.000 2.597 124 S HA 0.150 4.619 4.470 -0.000 0.000 0.274 124 S C -0.688 173.904 174.600 -0.015 0.000 1.132 124 S CA -0.512 57.694 58.200 0.009 0.000 0.835 124 S CB 1.522 64.742 63.200 0.034 0.000 1.092 124 S HN -0.188 nan 8.310 nan 0.000 0.457 125 E N 1.455 121.650 120.200 -0.008 0.000 2.489 125 E HA 0.134 4.484 4.350 -0.000 0.000 0.193 125 E C 0.420 177.026 176.600 0.009 0.000 1.057 125 E CA 0.073 56.469 56.400 -0.008 0.000 0.866 125 E CB -0.065 29.631 29.700 -0.007 0.000 0.916 125 E HN 0.669 nan 8.360 nan 0.000 0.500 126 E N 1.605 121.818 120.200 0.023 0.000 2.502 126 E HA -0.079 4.271 4.350 -0.000 0.000 0.261 126 E C -0.324 176.301 176.600 0.042 0.000 0.974 126 E CA 0.490 56.919 56.400 0.048 0.000 0.936 126 E CB 0.453 30.205 29.700 0.087 0.000 0.926 126 E HN -0.257 nan 8.360 nan 0.000 0.459 127 K N 3.470 123.893 120.400 0.038 0.000 2.328 127 K HA 0.398 4.718 4.320 -0.000 0.000 0.246 127 K C -0.554 176.067 176.600 0.035 0.000 0.955 127 K CA -0.815 55.459 56.287 -0.021 0.000 0.817 127 K CB 1.840 34.296 32.500 -0.074 0.000 1.208 127 K HN 0.496 nan 8.250 nan 0.000 0.432 128 R N 1.991 122.460 120.500 -0.052 0.000 2.445 128 R HA 0.362 4.702 4.340 -0.000 0.000 0.308 128 R C -0.826 175.393 176.300 -0.135 0.000 0.961 128 R CA -0.356 55.706 56.100 -0.062 0.000 0.862 128 R CB 0.751 30.856 30.300 -0.325 0.000 1.144 128 R HN 0.621 nan 8.270 nan 0.000 0.447 129 N N 2.573 121.202 118.700 -0.119 0.000 2.380 129 N HA 0.444 5.184 4.740 -0.000 0.000 0.290 129 N C -1.182 174.233 175.510 -0.157 0.000 1.236 129 N CA -0.617 52.348 53.050 -0.141 0.000 0.780 129 N CB 2.423 40.833 38.487 -0.129 0.000 1.438 129 N HN 0.390 nan 8.380 nan 0.000 0.491 130 V N -2.101 117.731 119.914 -0.137 0.000 3.007 130 V HA 0.570 4.690 4.120 -0.000 0.000 0.311 130 V C -0.878 175.155 176.094 -0.103 0.000 1.120 130 V CA -0.827 61.393 62.300 -0.133 0.000 0.980 130 V CB 2.243 33.982 31.823 -0.140 0.000 1.033 130 V HN 0.699 nan 8.190 nan 0.000 0.429 131 Q N 1.854 121.602 119.800 -0.086 0.000 2.325 131 Q HA 0.747 5.087 4.340 -0.000 0.000 0.270 131 Q C -2.091 173.891 176.000 -0.031 0.000 1.020 131 Q CA -0.610 55.161 55.803 -0.053 0.000 0.785 131 Q CB 2.324 31.033 28.738 -0.047 0.000 1.259 131 Q HN 0.834 nan 8.270 nan 0.000 0.452 132 V N 4.375 124.271 119.914 -0.029 0.000 2.483 132 V HA 0.352 4.472 4.120 -0.000 0.000 0.297 132 V C -0.940 175.147 176.094 -0.011 0.000 1.027 132 V CA -0.760 61.524 62.300 -0.028 0.000 0.855 132 V CB 1.882 33.656 31.823 -0.081 0.000 0.995 132 V HN 0.785 nan 8.190 nan 0.000 0.424 133 D N 4.073 124.484 120.400 0.017 0.000 2.381 133 D HA 0.416 5.056 4.640 -0.000 0.000 0.235 133 D C -0.715 175.551 176.300 -0.057 0.000 1.068 133 D CA -0.145 53.849 54.000 -0.010 0.000 0.832 133 D CB 2.625 43.499 40.800 0.125 0.000 1.101 133 D HN 0.241 nan 8.370 nan 0.000 0.515 134 V N 2.967 122.793 119.914 -0.146 0.000 2.334 134 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 134 V C 0.096 176.126 176.094 -0.106 0.000 1.016 134 V CA -0.657 61.593 62.300 -0.084 0.000 0.832 134 V CB 1.777 33.557 31.823 -0.071 0.000 0.999 134 V HN 0.259 nan 8.190 nan 0.000 0.439 135 V N 3.984 123.875 119.914 -0.038 0.000 2.444 135 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 135 V C 0.128 176.233 176.094 0.017 0.000 1.022 135 V CA -0.912 61.380 62.300 -0.014 0.000 0.850 135 V CB 1.841 33.672 31.823 0.013 0.000 0.992 135 V HN 0.952 nan 8.190 nan 0.000 0.426 136 E N 3.162 123.386 120.200 0.041 0.000 2.558 136 E HA 0.310 4.659 4.350 -0.000 0.000 0.255 136 E C 1.345 177.958 176.600 0.022 0.000 0.968 136 E CA 1.495 57.924 56.400 0.048 0.000 0.939 136 E CB 0.272 30.035 29.700 0.106 0.000 0.921 136 E HN 1.056 nan 8.360 nan 0.000 0.477 137 G N 4.594 113.405 108.800 0.018 0.000 2.267 137 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 137 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 137 G C 0.699 175.609 174.900 0.016 0.000 0.998 137 G CA 0.579 45.685 45.100 0.011 0.000 0.620 137 G HN 0.552 nan 8.290 nan 0.000 0.529 138 K N 0.835 121.247 120.400 0.021 0.000 2.438 138 K HA 0.467 4.787 4.320 -0.000 0.000 0.205 138 K C 1.403 178.024 176.600 0.035 0.000 1.033 138 K CA 0.676 56.978 56.287 0.024 0.000 1.089 138 K CB 1.098 33.611 32.500 0.023 0.000 0.857 138 K HN 1.574 nan 8.250 nan 0.000 0.522 139 G N 2.154 110.979 108.800 0.042 0.000 2.525 139 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 139 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 139 G C -0.588 174.353 174.900 0.069 0.000 1.238 139 G CA -0.543 44.597 45.100 0.067 0.000 0.926 139 G HN 0.174 nan 8.290 nan 0.000 0.574 140 I N 1.254 121.894 120.570 0.116 0.000 2.468 140 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 140 I C -1.325 174.887 176.117 0.158 0.000 1.039 140 I CA -0.673 60.706 61.300 0.132 0.000 1.074 140 I CB 2.005 40.104 38.000 0.165 0.000 1.228 140 I HN 0.316 nan 8.210 nan 0.000 0.436 141 D N 7.805 128.263 120.400 0.097 0.000 2.232 141 D HA 0.574 5.214 4.640 -0.000 0.000 0.242 141 D C -0.361 176.008 176.300 0.115 0.000 1.093 141 D CA 0.016 54.069 54.000 0.089 0.000 0.845 141 D CB 2.359 43.192 40.800 0.056 0.000 1.124 141 D HN 0.291 nan 8.370 nan 0.000 0.467 142 I N 1.694 122.374 120.570 0.183 0.000 2.498 142 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 142 I C -0.110 176.174 176.117 0.278 0.000 1.032 142 I CA -0.765 60.657 61.300 0.204 0.000 1.073 142 I CB 1.935 40.067 38.000 0.219 0.000 1.251 142 I HN -0.090 nan 8.210 nan 0.000 0.426 143 K N 4.272 124.741 120.400 0.114 0.000 2.413 143 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 143 K C -0.930 175.589 176.600 -0.136 0.000 0.946 143 K CA -0.431 55.852 56.287 -0.006 0.000 0.823 143 K CB 2.293 34.750 32.500 -0.071 0.000 1.109 143 K HN 0.528 nan 8.250 nan 0.000 0.427 144 S N 0.809 116.295 115.700 -0.358 0.000 2.638 144 S HA 0.660 5.130 4.470 -0.000 0.000 0.298 144 S C -0.660 173.231 174.600 -1.180 0.000 1.111 144 S CA -0.862 56.987 58.200 -0.586 0.000 1.027 144 S CB 1.584 64.603 63.200 -0.302 0.000 1.064 144 S HN 0.702 nan 8.310 nan 0.000 0.525 145 S N 0.166 115.360 115.700 -0.843 0.000 2.588 145 S HA 0.729 5.199 4.470 -0.000 0.000 0.269 145 S C -1.548 172.969 174.600 -0.139 0.000 1.157 145 S CA -1.105 56.664 58.200 -0.718 0.000 0.824 145 S CB 0.419 63.388 63.200 -0.386 0.000 1.126 145 S HN 0.714 nan 8.310 nan 0.000 0.464 146 L N -0.559 120.731 121.223 0.111 0.000 2.341 146 L HA 1.041 5.381 4.340 -0.000 0.000 0.267 146 L C -0.346 176.576 176.870 0.088 0.000 1.009 146 L CA -0.615 54.375 54.840 0.250 0.000 0.819 146 L CB 1.837 44.148 42.059 0.420 0.000 1.323 146 L HN 1.056 nan 8.230 nan 0.000 0.425 147 S N -1.044 114.697 115.700 0.069 0.000 2.596 147 S HA 0.796 5.265 4.470 -0.000 0.000 0.270 147 S C 0.360 174.975 174.600 0.024 0.000 1.155 147 S CA -0.290 57.922 58.200 0.020 0.000 0.827 147 S CB 1.170 64.362 63.200 -0.013 0.000 1.130 147 S HN 2.185 nan 8.310 nan 0.000 0.467 148 G N -0.309 108.495 108.800 0.006 0.000 2.147 148 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 148 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 148 G C -0.310 174.592 174.900 0.003 0.000 1.005 148 G CA 0.226 45.327 45.100 0.002 0.000 0.713 148 G HN 1.282 nan 8.290 nan 0.000 0.515 149 L N 2.476 123.699 121.223 -0.000 0.000 2.302 149 L HA 0.634 4.974 4.340 -0.000 0.000 0.285 149 L C 0.426 177.255 176.870 -0.068 0.000 1.090 149 L CA -0.172 54.657 54.840 -0.018 0.000 0.866 149 L CB 0.544 42.596 42.059 -0.010 0.000 1.244 149 L HN 0.085 nan 8.230 nan 0.000 0.435 150 T N 5.298 119.813 114.554 -0.064 0.000 2.744 150 T HA 0.625 4.975 4.350 -0.000 0.000 0.291 150 T C -0.263 174.362 174.700 -0.125 0.000 0.957 150 T CA -0.285 61.763 62.100 -0.087 0.000 1.002 150 T CB 0.884 69.728 68.868 -0.041 0.000 0.919 150 T HN 0.491 nan 8.240 nan 0.000 0.468 151 V N 2.187 121.970 119.914 -0.219 0.000 3.130 151 V HA 0.899 5.019 4.120 -0.000 0.000 0.310 151 V C -1.106 174.884 176.094 -0.172 0.000 1.158 151 V CA -1.206 60.930 62.300 -0.273 0.000 1.029 151 V CB 2.163 33.609 31.823 -0.629 0.000 1.057 151 V HN 0.811 nan 8.190 nan 0.000 0.436 152 L N 1.776 123.020 121.223 0.035 0.000 2.472 152 L HA 0.753 5.093 4.340 -0.000 0.000 0.260 152 L C -1.102 175.922 176.870 0.255 0.000 0.963 152 L CA -0.536 54.387 54.840 0.139 0.000 0.829 152 L CB 2.188 44.211 42.059 -0.060 0.000 1.348 152 L HN 1.067 nan 8.230 nan 0.000 0.408 153 K N 1.166 121.664 120.400 0.163 0.000 2.378 153 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 153 K C -0.228 176.298 176.600 -0.124 0.000 0.931 153 K CA -0.342 55.923 56.287 -0.038 0.000 0.794 153 K CB 1.969 34.317 32.500 -0.253 0.000 1.181 153 K HN 0.548 nan 8.250 nan 0.000 0.425 154 S N 0.865 116.491 115.700 -0.124 0.000 2.528 154 S HA 0.012 4.481 4.470 -0.000 0.000 0.219 154 S C 0.632 175.163 174.600 -0.116 0.000 0.985 154 S CA 0.273 58.377 58.200 -0.160 0.000 0.914 154 S CB 0.012 63.141 63.200 -0.118 0.000 0.776 154 S HN 0.780 nan 8.310 nan 0.000 0.526 155 T N 0.834 115.336 114.554 -0.087 0.000 2.661 155 T HA 0.400 4.750 4.350 -0.000 0.000 0.305 155 T C -1.399 173.266 174.700 -0.058 0.000 1.441 155 T CA -0.628 61.448 62.100 -0.041 0.000 0.999 155 T CB 0.410 69.276 68.868 -0.004 0.000 1.650 155 T HN 0.272 nan 8.240 nan 0.000 0.489 156 N N 0.378 119.069 118.700 -0.016 0.000 2.783 156 N HA -0.137 4.603 4.740 -0.000 0.000 0.247 156 N C -1.104 174.375 175.510 -0.052 0.000 1.089 156 N CA 0.875 53.909 53.050 -0.025 0.000 0.690 156 N CB -1.033 37.419 38.487 -0.058 0.000 0.991 156 N HN 0.632 nan 8.380 nan 0.000 0.552 157 S N 0.078 115.774 115.700 -0.006 0.000 2.536 157 S HA 0.574 5.044 4.470 -0.000 0.000 0.271 157 S C -1.391 173.256 174.600 0.077 0.000 1.134 157 S CA -0.521 57.678 58.200 -0.002 0.000 0.897 157 S CB 2.405 65.575 63.200 -0.049 0.000 1.094 157 S HN 0.256 nan 8.310 nan 0.000 0.473 158 Q N 1.512 121.369 119.800 0.094 0.000 2.456 158 Q HA 0.631 4.971 4.340 -0.000 0.000 0.284 158 Q C -2.030 174.061 176.000 0.152 0.000 1.061 158 Q CA -0.774 55.108 55.803 0.132 0.000 0.799 158 Q CB 2.546 31.378 28.738 0.156 0.000 1.445 158 Q HN 0.641 nan 8.270 nan 0.000 0.411 159 F N 3.091 122.990 119.950 -0.086 0.000 3.287 159 F HA 0.458 4.985 4.527 0.000 0.000 0.379 159 F C -1.980 173.807 175.800 -0.022 0.000 1.268 159 F CA -0.344 57.588 58.000 -0.114 0.000 1.220 159 F CB 0.857 39.832 39.000 -0.042 0.000 1.687 159 F HN 0.582 nan 8.300 nan 0.000 0.648 160 W N 3.228 124.182 121.300 -0.575 0.000 3.047 160 W HA 0.653 5.312 4.660 -0.001 0.000 0.341 160 W C 0.324 176.485 176.519 -0.596 0.000 1.225 160 W CA -1.375 55.548 57.345 -0.703 0.000 1.150 160 W CB 1.117 29.892 29.460 -1.141 0.000 1.470 160 W HN 1.134 nan 8.180 nan 0.000 0.578 161 G N 0.701 109.335 108.800 -0.276 0.000 2.157 161 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 161 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 161 G C -0.352 174.312 174.900 -0.394 0.000 0.979 161 G CA 0.292 45.247 45.100 -0.241 0.000 0.650 161 G HN 0.895 nan 8.290 nan 0.000 0.529 162 F N -0.500 119.227 119.950 -0.371 0.000 2.378 162 F HA 0.771 5.298 4.527 0.000 0.000 0.319 162 F C 0.841 176.579 175.800 -0.103 0.000 1.155 162 F CA -1.802 56.024 58.000 -0.290 0.000 1.157 162 F CB 0.554 39.324 39.000 -0.382 0.000 1.252 162 F HN 0.133 nan 8.300 nan 0.000 0.550 163 L N 2.544 123.876 121.223 0.183 0.000 2.525 163 L HA 0.207 4.547 4.340 -0.000 0.000 0.278 163 L C -0.357 176.630 176.870 0.195 0.000 1.218 163 L CA 0.303 55.220 54.840 0.129 0.000 0.878 163 L CB 0.204 42.336 42.059 0.123 0.000 1.127 163 L HN 0.723 nan 8.230 nan 0.000 0.492 164 R N 4.212 124.766 120.500 0.090 0.000 2.513 164 R HA 0.485 4.825 4.340 -0.000 0.000 0.301 164 R C -1.388 174.970 176.300 0.097 0.000 0.968 164 R CA -0.775 55.387 56.100 0.103 0.000 0.872 164 R CB 1.720 32.030 30.300 0.016 0.000 1.177 164 R HN 0.791 nan 8.270 nan 0.000 0.444 165 D N 0.387 120.863 120.400 0.127 0.000 3.057 165 D HA -0.067 4.573 4.640 -0.000 0.000 0.328 165 D C 0.353 176.703 176.300 0.082 0.000 1.317 165 D CA -0.627 53.439 54.000 0.110 0.000 0.973 165 D CB 0.040 40.933 40.800 0.156 0.000 1.424 165 D HN 0.373 nan 8.370 nan 0.000 0.569 166 E N -0.398 119.816 120.200 0.023 0.000 2.512 166 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 166 E C 0.176 176.594 176.600 -0.305 0.000 1.083 166 E CA 0.518 56.835 56.400 -0.138 0.000 0.873 166 E CB -0.528 29.042 29.700 -0.217 0.000 0.897 166 E HN 0.569 nan 8.360 nan 0.000 0.514 167 Y N 0.721 121.046 120.300 0.042 0.000 2.467 167 Y HA 0.206 4.756 4.550 -0.000 0.000 0.250 167 Y C 0.597 176.529 175.900 0.053 0.000 1.155 167 Y CA 0.006 58.131 58.100 0.041 0.000 1.249 167 Y CB 0.861 39.344 38.460 0.038 0.000 1.146 167 Y HN -0.136 nan 8.280 nan 0.000 0.524 168 T N 0.197 114.854 114.554 0.172 0.000 2.806 168 T HA 0.231 4.581 4.350 -0.000 0.000 0.290 168 T C 1.072 175.845 174.700 0.121 0.000 0.966 168 T CA 0.064 62.268 62.100 0.173 0.000 1.060 168 T CB 1.270 70.269 68.868 0.218 0.000 0.927 168 T HN 0.345 nan 8.240 nan 0.000 0.485 169 T N 0.105 114.726 114.554 0.111 0.000 2.986 169 T HA 0.235 4.585 4.350 -0.000 0.000 0.264 169 T C 0.418 175.175 174.700 0.095 0.000 0.964 169 T CA -0.457 61.690 62.100 0.079 0.000 0.895 169 T CB -0.092 68.799 68.868 0.038 0.000 1.163 169 T HN 0.324 nan 8.240 nan 0.000 0.517 170 L N 2.687 123.992 121.223 0.137 0.000 2.416 170 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 170 L C -0.188 176.856 176.870 0.290 0.000 1.161 170 L CA -0.070 54.856 54.840 0.142 0.000 0.845 170 L CB 0.430 42.514 42.059 0.043 0.000 1.119 170 L HN 0.029 nan 8.230 nan 0.000 0.464 171 K N 4.454 124.989 120.400 0.225 0.000 2.172 171 K HA 0.263 4.583 4.320 -0.000 0.000 0.276 171 K C -0.367 176.432 176.600 0.332 0.000 1.013 171 K CA -0.537 55.896 56.287 0.244 0.000 0.913 171 K CB 0.824 33.424 32.500 0.165 0.000 1.055 171 K HN 0.640 nan 8.250 nan 0.000 0.461 172 E N 1.023 121.385 120.200 0.270 0.000 2.418 172 E HA -0.016 4.334 4.350 -0.000 0.000 0.261 172 E C -0.060 176.602 176.600 0.102 0.000 1.070 172 E CA 0.462 56.940 56.400 0.130 0.000 0.931 172 E CB 0.886 30.501 29.700 -0.142 0.000 0.954 172 E HN 0.377 nan 8.360 nan 0.000 0.439 173 T N 0.865 115.378 114.554 -0.069 0.000 2.883 173 T HA 0.294 4.644 4.350 -0.000 0.000 0.301 173 T C -0.877 173.786 174.700 -0.062 0.000 1.158 173 T CA -0.665 61.516 62.100 0.134 0.000 1.007 173 T CB 0.755 69.763 68.868 0.233 0.000 1.186 173 T HN 0.604 nan 8.240 nan 0.000 0.499 174 W N 1.074 122.501 121.300 0.212 0.000 2.725 174 W HA 0.298 4.958 4.660 -0.001 0.000 0.336 174 W C -0.160 176.459 176.519 0.167 0.000 1.012 174 W CA -0.256 57.211 57.345 0.203 0.000 1.566 174 W CB 0.799 30.290 29.460 0.052 0.000 1.068 174 W HN 0.564 nan 8.180 nan 0.000 0.546 175 D N 1.024 121.624 120.400 0.333 0.000 2.736 175 D HA 0.276 4.916 4.640 -0.000 0.000 0.243 175 D C -0.502 175.917 176.300 0.198 0.000 1.304 175 D CA -0.039 54.097 54.000 0.226 0.000 0.934 175 D CB 1.294 42.218 40.800 0.206 0.000 1.382 175 D HN -0.018 nan 8.370 nan 0.000 0.571 176 R N 2.191 122.773 120.500 0.136 0.000 2.734 176 R HA 0.581 4.921 4.340 -0.000 0.000 0.271 176 R C -0.887 175.417 176.300 0.007 0.000 1.021 176 R CA -0.903 55.267 56.100 0.117 0.000 0.893 176 R CB 0.644 31.039 30.300 0.159 0.000 1.244 176 R HN 0.207 nan 8.270 nan 0.000 0.464 177 I N 1.766 122.292 120.570 -0.075 0.000 2.588 177 I HA 0.116 4.286 4.170 -0.000 0.000 0.283 177 I C -0.395 175.675 176.117 -0.077 0.000 1.119 177 I CA -0.566 60.618 61.300 -0.193 0.000 1.419 177 I CB 1.031 38.760 38.000 -0.452 0.000 1.394 177 I HN 0.392 nan 8.210 nan 0.000 0.562 178 L N 6.804 127.986 121.223 -0.068 0.000 2.333 178 L HA 0.603 4.943 4.340 -0.000 0.000 0.280 178 L C -0.533 176.412 176.870 0.125 0.000 1.004 178 L CA 0.268 55.128 54.840 0.033 0.000 0.820 178 L CB 1.661 43.734 42.059 0.023 0.000 1.247 178 L HN 0.550 nan 8.230 nan 0.000 0.416 179 S N 3.011 118.771 115.700 0.100 0.000 2.541 179 S HA 0.869 5.339 4.470 -0.000 0.000 0.280 179 S C -0.891 173.727 174.600 0.030 0.000 1.112 179 S CA -0.216 58.033 58.200 0.082 0.000 0.925 179 S CB 1.419 64.666 63.200 0.078 0.000 1.067 179 S HN 0.930 nan 8.310 nan 0.000 0.479 180 T N 1.968 116.487 114.554 -0.059 0.000 2.821 180 T HA 0.472 4.822 4.350 -0.000 0.000 0.306 180 T C -2.389 172.245 174.700 -0.110 0.000 1.313 180 T CA -0.617 61.435 62.100 -0.081 0.000 1.012 180 T CB 1.420 70.245 68.868 -0.072 0.000 1.298 180 T HN 0.578 nan 8.240 nan 0.000 0.502 181 D N 2.083 122.440 120.400 -0.072 0.000 2.381 181 D HA 0.451 5.091 4.640 -0.000 0.000 0.235 181 D C -0.282 175.995 176.300 -0.040 0.000 1.068 181 D CA -0.139 53.824 54.000 -0.061 0.000 0.832 181 D CB 1.874 42.651 40.800 -0.038 0.000 1.101 181 D HN 0.286 nan 8.370 nan 0.000 0.515 182 V N 2.624 122.514 119.914 -0.039 0.000 2.498 182 V HA 0.132 4.252 4.120 -0.000 0.000 0.279 182 V C 0.326 176.432 176.094 0.020 0.000 1.048 182 V CA -0.152 62.159 62.300 0.018 0.000 0.967 182 V CB 1.500 33.342 31.823 0.032 0.000 0.988 182 V HN 0.442 nan 8.190 nan 0.000 0.473 183 D N 3.851 124.264 120.400 0.021 0.000 2.481 183 D HA 0.644 5.284 4.640 -0.000 0.000 0.246 183 D C -0.650 175.565 176.300 -0.142 0.000 1.109 183 D CA -0.177 53.803 54.000 -0.033 0.000 0.845 183 D CB 1.904 42.689 40.800 -0.026 0.000 1.160 183 D HN 0.686 nan 8.370 nan 0.000 0.534 184 A N 2.963 125.665 122.820 -0.196 0.000 2.359 184 A HA 0.649 4.969 4.320 -0.000 0.000 0.303 184 A C -0.512 176.975 177.584 -0.161 0.000 1.066 184 A CA -0.578 51.202 52.037 -0.429 0.000 0.730 184 A CB 1.527 20.160 19.000 -0.612 0.000 1.211 184 A HN 0.373 nan 8.150 nan 0.000 0.439 185 T N 2.521 116.968 114.554 -0.178 0.000 2.824 185 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 185 T C -0.986 173.697 174.700 -0.028 0.000 0.993 185 T CA -0.045 61.919 62.100 -0.227 0.000 0.967 185 T CB 0.564 69.314 68.868 -0.197 0.000 0.960 185 T HN 0.737 nan 8.240 nan 0.000 0.441 186 W N 2.361 123.580 121.300 -0.136 0.000 2.600 186 W HA 0.657 5.317 4.660 -0.000 0.000 0.325 186 W C -0.443 175.936 176.519 -0.233 0.000 1.034 186 W CA -1.096 56.118 57.345 -0.218 0.000 1.226 186 W CB 0.870 30.152 29.460 -0.297 0.000 1.379 186 W HN 0.471 nan 8.180 nan 0.000 0.466 187 Q N 3.513 123.254 119.800 -0.099 0.000 2.331 187 Q HA 0.231 4.571 4.340 -0.000 0.000 0.257 187 Q C -0.987 174.937 176.000 -0.125 0.000 0.957 187 Q CA -0.612 55.141 55.803 -0.083 0.000 0.923 187 Q CB 0.808 29.526 28.738 -0.033 0.000 1.212 187 Q HN 0.741 nan 8.270 nan 0.000 0.443 188 W N 3.248 124.584 121.300 0.061 0.000 2.150 188 W HA 0.174 4.834 4.660 0.000 0.000 0.341 188 W C 0.834 177.235 176.519 -0.196 0.000 1.276 188 W CA -0.137 57.211 57.345 0.004 0.000 1.238 188 W CB 0.475 30.004 29.460 0.114 0.000 1.128 188 W HN 0.407 nan 8.180 nan 0.000 0.581 189 K N 3.257 123.640 120.400 -0.030 0.000 2.485 189 K HA -0.124 4.196 4.320 -0.000 0.000 0.277 189 K C 0.481 176.826 176.600 -0.426 0.000 0.990 189 K CA -0.206 55.981 56.287 -0.167 0.000 0.994 189 K CB 0.296 32.722 32.500 -0.122 0.000 0.906 189 K HN 0.568 nan 8.250 nan 0.000 0.488 190 N N 3.202 121.742 118.700 -0.266 0.000 2.412 190 N HA -0.059 4.680 4.740 -0.000 0.000 0.254 190 N C -1.115 174.206 175.510 -0.315 0.000 1.232 190 N CA 0.424 53.325 53.050 -0.247 0.000 0.880 190 N CB 0.221 38.662 38.487 -0.076 0.000 1.076 190 N HN 0.198 nan 8.380 nan 0.000 0.458 191 F N 0.454 120.461 119.950 0.094 0.000 2.470 191 F HA 0.208 4.735 4.527 -0.000 0.000 0.329 191 F C 1.798 177.637 175.800 0.064 0.000 1.072 191 F CA -0.824 57.231 58.000 0.092 0.000 0.989 191 F CB 1.606 40.666 39.000 0.100 0.000 1.193 191 F HN 0.548 nan 8.300 nan 0.000 0.481 192 S N -0.122 115.737 115.700 0.264 0.000 2.461 192 S HA 0.478 4.948 4.470 -0.000 0.000 0.228 192 S C 0.741 175.412 174.600 0.119 0.000 1.005 192 S CA 0.538 58.826 58.200 0.146 0.000 0.942 192 S CB -0.324 62.945 63.200 0.114 0.000 0.776 192 S HN 1.106 nan 8.310 nan 0.000 0.514 193 G N -0.149 108.731 108.800 0.134 0.000 2.323 193 G HA2 0.331 4.291 3.960 -0.000 0.000 0.291 193 G HA3 0.331 4.291 3.960 -0.000 0.000 0.291 193 G C -0.092 174.829 174.900 0.035 0.000 1.278 193 G CA -0.291 44.851 45.100 0.071 0.000 0.860 193 G HN 0.150 nan 8.290 nan 0.000 0.504 194 L N 0.202 121.422 121.223 -0.005 0.000 2.083 194 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 194 L C 3.014 179.851 176.870 -0.055 0.000 1.083 194 L CA 2.352 57.167 54.840 -0.042 0.000 0.752 194 L CB -0.141 41.892 42.059 -0.043 0.000 0.899 194 L HN 0.816 nan 8.230 nan 0.000 0.433 195 Q N -0.151 119.627 119.800 -0.036 0.000 2.084 195 Q HA -0.301 4.039 4.340 -0.000 0.000 0.202 195 Q C 2.022 177.984 176.000 -0.064 0.000 0.978 195 Q CA 1.997 57.773 55.803 -0.046 0.000 0.844 195 Q CB -0.046 28.676 28.738 -0.028 0.000 0.898 195 Q HN 0.504 nan 8.270 nan 0.000 0.426 196 E N -0.739 119.445 120.200 -0.027 0.000 2.150 196 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 196 E C 1.939 178.449 176.600 -0.150 0.000 0.985 196 E CA 1.018 57.409 56.400 -0.015 0.000 0.814 196 E CB 0.256 30.052 29.700 0.160 0.000 0.752 196 E HN 0.257 nan 8.360 nan 0.000 0.466 197 V N 0.849 120.624 119.914 -0.231 0.000 2.358 197 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 197 V C 2.264 178.254 176.094 -0.174 0.000 1.047 197 V CA 1.870 63.936 62.300 -0.390 0.000 1.035 197 V CB -0.466 31.167 31.823 -0.317 0.000 0.658 197 V HN 0.207 nan 8.190 nan 0.000 0.452 198 R N 1.100 121.523 120.500 -0.127 0.000 2.117 198 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 198 R C 2.517 178.729 176.300 -0.147 0.000 1.143 198 R CA 1.670 57.712 56.100 -0.096 0.000 0.968 198 R CB -0.647 29.604 30.300 -0.082 0.000 0.863 198 R HN 0.658 nan 8.270 nan 0.000 0.444 199 S N -0.013 115.552 115.700 -0.226 0.000 2.474 199 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 199 S C 1.200 175.498 174.600 -0.502 0.000 0.997 199 S CA 0.769 58.766 58.200 -0.339 0.000 0.949 199 S CB -0.088 62.889 63.200 -0.372 0.000 0.766 199 S HN 0.400 nan 8.310 nan 0.000 0.517 200 H N -0.057 118.844 119.070 -0.280 0.000 2.755 200 H HA 0.370 4.926 4.556 -0.000 0.000 0.273 200 H C 1.881 176.804 175.328 -0.676 0.000 1.055 200 H CA 0.231 56.003 56.048 -0.460 0.000 1.191 200 H CB 0.184 29.585 29.762 -0.601 0.000 1.536 200 H HN 0.230 nan 8.280 nan 0.000 0.529 201 V N 2.722 122.468 119.914 -0.280 0.000 2.252 201 V HA -0.269 3.851 4.120 -0.000 0.000 0.255 201 V C -0.262 175.760 176.094 -0.120 0.000 1.071 201 V CA 2.581 64.830 62.300 -0.085 0.000 1.050 201 V CB -1.276 30.567 31.823 0.033 0.000 0.654 201 V HN 0.391 nan 8.190 nan 0.000 0.448 202 P HA -0.166 nan 4.420 nan 0.000 0.221 202 P C 1.290 178.569 177.300 -0.034 0.000 1.145 202 P CA 1.400 64.481 63.100 -0.032 0.000 0.795 202 P CB -0.172 31.515 31.700 -0.021 0.000 0.775 203 K N -1.461 118.831 120.400 -0.179 0.000 2.217 203 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 203 K C 1.931 178.589 176.600 0.096 0.000 1.051 203 K CA 0.986 57.228 56.287 -0.075 0.000 0.952 203 K CB -0.469 31.963 32.500 -0.114 0.000 0.736 203 K HN 0.136 nan 8.250 nan 0.000 0.453 204 F N 2.364 122.414 119.950 0.166 0.000 2.039 204 F HA -0.146 4.380 4.527 -0.000 0.000 0.294 204 F C 2.084 178.106 175.800 0.369 0.000 1.130 204 F CA 1.157 59.313 58.000 0.259 0.000 1.189 204 F CB -0.937 38.085 39.000 0.037 0.000 0.983 204 F HN -0.035 nan 8.300 nan 0.000 0.471 205 D N 0.113 120.778 120.400 0.442 0.000 2.158 205 D HA -0.178 4.461 4.640 -0.000 0.000 0.197 205 D C 2.236 178.797 176.300 0.436 0.000 0.995 205 D CA 1.556 55.795 54.000 0.399 0.000 0.846 205 D CB -0.588 40.368 40.800 0.260 0.000 0.941 205 D HN 0.253 nan 8.370 nan 0.000 0.456 206 A N -0.145 122.861 122.820 0.310 0.000 1.930 206 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 206 A C 2.314 180.000 177.584 0.171 0.000 1.176 206 A CA 1.636 53.800 52.037 0.211 0.000 0.632 206 A CB -0.568 18.512 19.000 0.132 0.000 0.819 206 A HN 0.206 nan 8.150 nan 0.000 0.445 207 T N -1.579 113.123 114.554 0.247 0.000 2.904 207 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 207 T C 1.445 176.075 174.700 -0.117 0.000 1.059 207 T CA 1.206 63.340 62.100 0.056 0.000 1.137 207 T CB -0.296 68.698 68.868 0.209 0.000 0.879 207 T HN 0.741 nan 8.240 nan 0.000 0.467 208 W N 2.460 123.825 121.300 0.108 0.000 2.354 208 W HA -0.066 4.594 4.660 0.000 0.000 0.315 208 W C 2.536 179.053 176.519 -0.003 0.000 1.206 208 W CA 1.244 58.689 57.345 0.166 0.000 1.290 208 W CB -0.701 29.006 29.460 0.413 0.000 1.152 208 W HN 0.203 nan 8.180 nan 0.000 0.489 209 A N -0.159 122.587 122.820 -0.123 0.000 1.940 209 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 209 A C 1.917 179.277 177.584 -0.373 0.000 1.176 209 A CA 2.558 54.357 52.037 -0.398 0.000 0.631 209 A CB -1.396 17.601 19.000 -0.005 0.000 0.814 209 A HN 0.366 nan 8.150 nan 0.000 0.446 210 T N -0.039 114.354 114.554 -0.268 0.000 2.777 210 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 210 T C 2.237 176.727 174.700 -0.350 0.000 1.040 210 T CA 1.405 63.349 62.100 -0.259 0.000 1.141 210 T CB -0.382 68.363 68.868 -0.206 0.000 0.868 210 T HN 0.595 nan 8.240 nan 0.000 0.444 211 A N 1.614 124.112 122.820 -0.537 0.000 1.902 211 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 211 A C 2.274 179.639 177.584 -0.366 0.000 1.181 211 A CA 1.692 53.399 52.037 -0.549 0.000 0.623 211 A CB -0.568 17.790 19.000 -1.070 0.000 0.818 211 A HN 0.389 nan 8.150 nan 0.000 0.443 212 R N -0.408 119.794 120.500 -0.496 0.000 2.088 212 R HA -0.199 4.141 4.340 -0.000 0.000 0.232 212 R C 2.283 178.435 176.300 -0.248 0.000 1.136 212 R CA 1.907 57.768 56.100 -0.399 0.000 0.926 212 R CB -0.428 29.460 30.300 -0.686 0.000 0.837 212 R HN 0.699 nan 8.270 nan 0.000 0.429 213 E N -0.336 119.709 120.200 -0.259 0.000 2.068 213 E HA -0.256 4.094 4.350 -0.000 0.000 0.207 213 E C 1.891 178.427 176.600 -0.106 0.000 1.032 213 E CA 2.272 58.578 56.400 -0.156 0.000 0.839 213 E CB -0.079 29.529 29.700 -0.153 0.000 0.758 213 E HN 0.234 nan 8.360 nan 0.000 0.457 214 V N 0.422 120.265 119.914 -0.119 0.000 2.407 214 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 214 V C 2.416 178.487 176.094 -0.037 0.000 1.055 214 V CA 2.142 64.394 62.300 -0.080 0.000 1.049 214 V CB -0.646 31.119 31.823 -0.097 0.000 0.662 214 V HN 0.383 nan 8.190 nan 0.000 0.455 215 T N 0.206 114.748 114.554 -0.021 0.000 2.684 215 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 215 T C 1.849 176.575 174.700 0.044 0.000 1.036 215 T CA 1.438 63.565 62.100 0.046 0.000 1.148 215 T CB -0.279 68.645 68.868 0.094 0.000 0.863 215 T HN 0.140 nan 8.240 nan 0.000 0.436 216 L N 1.137 122.365 121.223 0.009 0.000 2.056 216 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 216 L C 2.365 179.284 176.870 0.081 0.000 1.078 216 L CA 1.682 56.546 54.840 0.040 0.000 0.749 216 L CB -0.858 41.197 42.059 -0.006 0.000 0.901 216 L HN 0.208 nan 8.230 nan 0.000 0.433 217 K N -1.192 119.226 120.400 0.030 0.000 2.057 217 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 217 K C 1.863 178.478 176.600 0.025 0.000 1.050 217 K CA 1.671 57.971 56.287 0.020 0.000 0.935 217 K CB 0.041 32.535 32.500 -0.010 0.000 0.715 217 K HN 0.258 nan 8.250 nan 0.000 0.439 218 T N 0.750 115.317 114.554 0.022 0.000 2.867 218 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 218 T C 1.335 176.054 174.700 0.030 0.000 1.057 218 T CA 1.173 63.276 62.100 0.005 0.000 1.136 218 T CB -0.299 68.555 68.868 -0.023 0.000 0.874 218 T HN 0.288 nan 8.240 nan 0.000 0.466 219 F N 2.299 122.216 119.950 -0.055 0.000 2.113 219 F HA 0.088 4.615 4.527 0.000 0.000 0.297 219 F C 2.451 178.228 175.800 -0.037 0.000 1.103 219 F CA 1.014 58.985 58.000 -0.049 0.000 1.248 219 F CB -0.626 38.350 39.000 -0.041 0.000 0.999 219 F HN 0.129 nan 8.300 nan 0.000 0.475 220 A N -0.174 122.662 122.820 0.027 0.000 1.933 220 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 220 A C 2.080 179.599 177.584 -0.108 0.000 1.175 220 A CA 1.993 53.995 52.037 -0.059 0.000 0.628 220 A CB -0.694 18.335 19.000 0.048 0.000 0.814 220 A HN 0.592 nan 8.150 nan 0.000 0.444 221 E N -0.712 119.445 120.200 -0.071 0.000 2.251 221 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 221 E C -0.110 176.448 176.600 -0.070 0.000 0.964 221 E CA -0.056 56.309 56.400 -0.058 0.000 0.868 221 E CB 0.091 29.773 29.700 -0.031 0.000 0.828 221 E HN 0.511 nan 8.360 nan 0.000 0.481 222 D N 1.453 121.801 120.400 -0.086 0.000 2.458 222 D HA -0.063 4.577 4.640 -0.000 0.000 0.243 222 D C -0.342 175.905 176.300 -0.088 0.000 1.146 222 D CA 0.245 54.201 54.000 -0.073 0.000 0.877 222 D CB 0.396 41.154 40.800 -0.070 0.000 1.176 222 D HN -0.107 nan 8.370 nan 0.000 0.461 223 N N 2.928 121.603 118.700 -0.043 0.000 2.521 223 N HA 0.016 4.756 4.740 -0.000 0.000 0.236 223 N C -1.042 174.461 175.510 -0.012 0.000 1.067 223 N CA -0.167 52.868 53.050 -0.024 0.000 0.939 223 N CB 0.468 38.968 38.487 0.022 0.000 1.201 223 N HN 0.268 nan 8.380 nan 0.000 0.511 224 S N 2.704 118.379 115.700 -0.041 0.000 2.523 224 S HA 0.364 4.834 4.470 -0.000 0.000 0.275 224 S C 1.187 175.781 174.600 -0.011 0.000 1.281 224 S CA -0.431 57.745 58.200 -0.040 0.000 1.050 224 S CB 1.061 64.215 63.200 -0.078 0.000 0.937 224 S HN 0.555 nan 8.310 nan 0.000 0.492 225 A N 3.832 126.635 122.820 -0.028 0.000 2.123 225 A HA 0.408 4.728 4.320 -0.000 0.000 0.214 225 A C 0.816 178.396 177.584 -0.006 0.000 1.152 225 A CA 0.669 52.655 52.037 -0.085 0.000 0.728 225 A CB -0.507 18.412 19.000 -0.134 0.000 0.814 225 A HN 1.740 nan 8.150 nan 0.000 0.464 226 S N -3.749 111.979 115.700 0.046 0.000 2.680 226 S HA 0.228 4.698 4.470 -0.000 0.000 0.284 226 S C 0.397 174.998 174.600 0.002 0.000 1.055 226 S CA -0.117 58.142 58.200 0.097 0.000 0.849 226 S CB 0.229 63.541 63.200 0.187 0.000 1.068 226 S HN 0.400 nan 8.310 nan 0.000 0.453 227 V N 2.042 121.927 119.914 -0.049 0.000 2.250 227 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 227 V C 2.780 178.865 176.094 -0.016 0.000 1.060 227 V CA 2.717 64.998 62.300 -0.033 0.000 1.030 227 V CB -1.480 30.306 31.823 -0.061 0.000 0.643 227 V HN 0.927 nan 8.190 nan 0.000 0.445 228 Q N 0.395 120.189 119.800 -0.010 0.000 2.118 228 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 228 Q C 2.284 178.298 176.000 0.024 0.000 0.998 228 Q CA 2.535 58.345 55.803 0.012 0.000 0.872 228 Q CB -0.802 27.944 28.738 0.014 0.000 0.925 228 Q HN 0.710 nan 8.270 nan 0.000 0.414 229 A N -0.600 122.227 122.820 0.011 0.000 1.930 229 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 229 A C 2.234 179.837 177.584 0.032 0.000 1.176 229 A CA 1.609 53.655 52.037 0.015 0.000 0.632 229 A CB -0.697 18.293 19.000 -0.016 0.000 0.819 229 A HN 0.389 nan 8.150 nan 0.000 0.445 230 T N 0.994 115.546 114.554 -0.003 0.000 2.821 230 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 230 T C 2.001 176.648 174.700 -0.089 0.000 1.046 230 T CA 1.810 63.893 62.100 -0.029 0.000 1.139 230 T CB -0.395 68.460 68.868 -0.022 0.000 0.871 230 T HN 0.722 nan 8.240 nan 0.000 0.454 231 M N -0.300 119.231 119.600 -0.114 0.000 2.288 231 M HA 0.046 4.526 4.480 -0.000 0.000 0.266 231 M C 2.254 178.391 176.300 -0.272 0.000 1.072 231 M CA 1.428 56.534 55.300 -0.323 0.000 1.132 231 M CB -0.830 31.614 32.600 -0.258 0.000 1.386 231 M HN 0.160 nan 8.290 nan 0.000 0.432 232 Y N 2.329 122.533 120.300 -0.161 0.000 2.128 232 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 232 Y C 2.131 177.969 175.900 -0.102 0.000 1.154 232 Y CA 2.201 60.243 58.100 -0.097 0.000 1.149 232 Y CB -0.231 38.196 38.460 -0.055 0.000 0.976 232 Y HN 0.250 nan 8.280 nan 0.000 0.505 233 K N -0.459 119.907 120.400 -0.057 0.000 2.097 233 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 233 K C 2.101 178.584 176.600 -0.195 0.000 1.049 233 K CA 1.907 58.128 56.287 -0.110 0.000 0.933 233 K CB -0.298 32.183 32.500 -0.032 0.000 0.717 233 K HN 0.415 nan 8.250 nan 0.000 0.442 234 M N 0.696 120.151 119.600 -0.241 0.000 2.065 234 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 234 M C 2.519 178.730 176.300 -0.149 0.000 1.069 234 M CA 1.887 57.045 55.300 -0.237 0.000 1.110 234 M CB -0.464 31.856 32.600 -0.467 0.000 1.328 234 M HN 0.229 nan 8.290 nan 0.000 0.405 235 A N -0.186 122.526 122.820 -0.181 0.000 1.902 235 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 235 A C 1.961 179.427 177.584 -0.198 0.000 1.181 235 A CA 2.048 54.063 52.037 -0.037 0.000 0.623 235 A CB -0.851 18.123 19.000 -0.043 0.000 0.818 235 A HN 0.582 nan 8.150 nan 0.000 0.443 236 E N -0.222 119.746 120.200 -0.387 0.000 2.058 236 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 236 E C 2.161 178.645 176.600 -0.193 0.000 0.997 236 E CA 1.692 57.874 56.400 -0.363 0.000 0.801 236 E CB -0.193 29.232 29.700 -0.458 0.000 0.746 236 E HN 0.765 nan 8.360 nan 0.000 0.450 237 Q N -0.073 119.629 119.800 -0.163 0.000 2.079 237 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 237 Q C 2.371 178.296 176.000 -0.124 0.000 0.974 237 Q CA 1.448 57.179 55.803 -0.120 0.000 0.840 237 Q CB -0.075 28.601 28.738 -0.103 0.000 0.898 237 Q HN 0.411 nan 8.270 nan 0.000 0.430 238 I N 0.652 121.142 120.570 -0.132 0.000 2.179 238 I HA -0.299 3.870 4.170 -0.000 0.000 0.242 238 I C 2.219 178.233 176.117 -0.172 0.000 1.088 238 I CA 1.062 62.256 61.300 -0.176 0.000 1.357 238 I CB -0.249 37.632 38.000 -0.197 0.000 1.051 238 I HN 0.201 nan 8.210 nan 0.000 0.409 239 L N 0.447 121.586 121.223 -0.140 0.000 2.043 239 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 239 L C 2.772 179.580 176.870 -0.103 0.000 1.075 239 L CA 1.550 56.317 54.840 -0.122 0.000 0.752 239 L CB -0.617 41.380 42.059 -0.104 0.000 0.891 239 L HN 0.299 nan 8.230 nan 0.000 0.432 240 A N -0.406 122.357 122.820 -0.096 0.000 1.969 240 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 240 A C 2.267 179.809 177.584 -0.069 0.000 1.169 240 A CA 1.102 53.096 52.037 -0.071 0.000 0.635 240 A CB -0.350 18.612 19.000 -0.064 0.000 0.810 240 A HN 0.337 nan 8.150 nan 0.000 0.445 241 R N -1.649 118.797 120.500 -0.090 0.000 2.299 241 R HA 0.056 4.396 4.340 -0.000 0.000 0.197 241 R C 0.063 176.315 176.300 -0.081 0.000 0.971 241 R CA 0.657 56.707 56.100 -0.084 0.000 1.030 241 R CB 0.171 30.410 30.300 -0.102 0.000 0.932 241 R HN 0.497 nan 8.270 nan 0.000 0.477 242 Q N -0.314 119.428 119.800 -0.097 0.000 2.406 242 Q HA 0.053 4.393 4.340 -0.000 0.000 0.244 242 Q C -0.437 175.515 176.000 -0.081 0.000 0.884 242 Q CA -0.230 55.522 55.803 -0.086 0.000 0.813 242 Q CB 1.633 30.288 28.738 -0.138 0.000 1.368 242 Q HN -0.226 nan 8.270 nan 0.000 0.439 243 Q N 3.301 123.086 119.800 -0.026 0.000 2.245 243 Q HA 0.123 4.463 4.340 -0.000 0.000 0.201 243 Q C 0.669 176.665 176.000 -0.006 0.000 0.955 243 Q CA 1.078 56.871 55.803 -0.015 0.000 0.870 243 Q CB 0.282 29.026 28.738 0.010 0.000 0.945 243 Q HN 0.781 nan 8.270 nan 0.000 0.461 244 L N 0.448 121.692 121.223 0.034 0.000 2.622 244 L HA 0.050 4.390 4.340 -0.000 0.000 0.233 244 L C 0.075 176.951 176.870 0.009 0.000 1.156 244 L CA 0.476 55.378 54.840 0.102 0.000 0.866 244 L CB -0.603 41.636 42.059 0.300 0.000 0.980 244 L HN 0.176 nan 8.230 nan 0.000 0.448 245 I N -0.133 120.327 120.570 -0.184 0.000 2.342 245 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 245 I C 1.534 177.568 176.117 -0.139 0.000 1.010 245 I CA 0.085 61.210 61.300 -0.292 0.000 1.308 245 I CB 1.213 39.000 38.000 -0.354 0.000 1.400 245 I HN 0.164 nan 8.210 nan 0.000 0.488 246 E N 3.124 123.260 120.200 -0.106 0.000 2.140 246 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 246 E C 0.039 176.609 176.600 -0.050 0.000 0.973 246 E CA 0.807 57.170 56.400 -0.062 0.000 0.829 246 E CB 0.462 30.137 29.700 -0.043 0.000 0.781 246 E HN 0.779 nan 8.360 nan 0.000 0.466 247 T N -1.759 112.765 114.554 -0.050 0.000 2.923 247 T HA 0.529 4.879 4.350 -0.000 0.000 0.311 247 T C -0.646 174.049 174.700 -0.007 0.000 1.183 247 T CA -0.921 61.166 62.100 -0.021 0.000 1.020 247 T CB 2.166 71.030 68.868 -0.007 0.000 1.165 247 T HN -0.185 nan 8.240 nan 0.000 0.482 248 V N 1.887 121.811 119.914 0.017 0.000 2.495 248 V HA 0.701 4.821 4.120 -0.000 0.000 0.298 248 V C -0.113 176.024 176.094 0.072 0.000 1.031 248 V CA -0.702 61.632 62.300 0.057 0.000 0.871 248 V CB 1.424 33.291 31.823 0.074 0.000 0.988 248 V HN 1.097 nan 8.190 nan 0.000 0.432 249 E N 3.347 123.566 120.200 0.032 0.000 2.238 249 E HA 0.592 4.942 4.350 -0.000 0.000 0.267 249 E C -2.065 174.527 176.600 -0.014 0.000 0.887 249 E CA -0.591 55.836 56.400 0.046 0.000 0.769 249 E CB 1.925 31.629 29.700 0.007 0.000 1.187 249 E HN 0.603 nan 8.360 nan 0.000 0.416 250 Y N 1.523 121.843 120.300 0.033 0.000 2.446 250 Y HA 0.431 4.981 4.550 0.000 0.000 0.345 250 Y C -0.397 175.514 175.900 0.018 0.000 0.984 250 Y CA -0.591 57.527 58.100 0.031 0.000 1.058 250 Y CB 2.567 41.045 38.460 0.030 0.000 1.220 250 Y HN 0.463 nan 8.280 nan 0.000 0.455 251 S N 4.024 119.811 115.700 0.145 0.000 2.707 251 S HA 0.654 5.124 4.470 -0.000 0.000 0.303 251 S C -2.064 172.587 174.600 0.085 0.000 1.132 251 S CA -0.474 57.778 58.200 0.087 0.000 1.046 251 S CB 0.241 63.458 63.200 0.029 0.000 1.004 251 S HN 0.473 nan 8.310 nan 0.000 0.483 252 L N 7.249 128.513 121.223 0.069 0.000 2.377 252 L HA 0.577 4.917 4.340 -0.000 0.000 0.270 252 L C -2.235 174.632 176.870 -0.006 0.000 0.991 252 L CA -1.863 53.002 54.840 0.042 0.000 0.851 252 L CB 1.902 43.995 42.059 0.055 0.000 1.218 252 L HN 0.466 nan 8.230 nan 0.000 0.420 253 P HA 0.089 nan 4.420 nan 0.000 0.271 253 P C -0.685 176.555 177.300 -0.100 0.000 1.218 253 P CA -0.365 62.698 63.100 -0.063 0.000 0.780 253 P CB 0.924 32.586 31.700 -0.064 0.000 0.901 254 N N 2.601 121.197 118.700 -0.173 0.000 2.485 254 N HA 0.102 4.841 4.740 -0.000 0.000 0.243 254 N C -0.663 174.541 175.510 -0.510 0.000 0.987 254 N CA -0.279 52.609 53.050 -0.270 0.000 0.940 254 N CB 0.129 38.462 38.487 -0.256 0.000 1.122 254 N HN 0.159 nan 8.380 nan 0.000 0.509 255 K N 3.616 123.848 120.400 -0.281 0.000 2.250 255 K HA 0.172 4.492 4.320 -0.000 0.000 0.285 255 K C -0.290 176.239 176.600 -0.119 0.000 1.097 255 K CA -0.546 55.605 56.287 -0.226 0.000 0.913 255 K CB 0.452 32.932 32.500 -0.034 0.000 1.179 255 K HN 0.483 nan 8.250 nan 0.000 0.462 256 H N 2.065 121.140 119.070 0.009 0.000 2.732 256 H HA 0.055 4.611 4.556 -0.000 0.000 0.351 256 H C -0.606 174.715 175.328 -0.010 0.000 1.090 256 H CA 0.251 56.343 56.048 0.074 0.000 1.431 256 H CB 0.393 30.174 29.762 0.031 0.000 1.447 256 H HN 0.405 nan 8.280 nan 0.000 0.582 257 Y N 2.266 122.682 120.300 0.193 0.000 2.338 257 Y HA 0.155 4.705 4.550 -0.000 0.000 0.328 257 Y C -0.419 175.797 175.900 0.527 0.000 0.965 257 Y CA -0.673 57.544 58.100 0.195 0.000 1.208 257 Y CB 0.567 39.060 38.460 0.056 0.000 1.132 257 Y HN 0.394 nan 8.280 nan 0.000 0.469 258 F N 2.132 122.298 119.950 0.361 0.000 2.396 258 F HA 0.239 4.766 4.527 -0.000 0.000 0.343 258 F C 0.925 176.918 175.800 0.322 0.000 1.104 258 F CA -1.569 56.610 58.000 0.298 0.000 1.161 258 F CB 0.654 39.743 39.000 0.148 0.000 1.146 258 F HN 0.447 nan 8.300 nan 0.000 0.522 259 E N 3.045 123.452 120.200 0.344 0.000 2.442 259 E HA 0.073 4.423 4.350 -0.000 0.000 0.262 259 E C -0.574 176.024 176.600 -0.003 0.000 1.004 259 E CA 0.337 56.686 56.400 -0.086 0.000 0.928 259 E CB 0.709 30.366 29.700 -0.071 0.000 0.937 259 E HN 0.363 nan 8.360 nan 0.000 0.446 260 I N 2.652 123.166 120.570 -0.093 0.000 2.330 260 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 260 I C -0.046 176.084 176.117 0.021 0.000 1.001 260 I CA -0.736 60.579 61.300 0.025 0.000 1.193 260 I CB 1.166 39.199 38.000 0.055 0.000 1.345 260 I HN 0.358 nan 8.210 nan 0.000 0.461 261 D N 7.283 127.738 120.400 0.093 0.000 2.338 261 D HA 0.173 4.813 4.640 -0.000 0.000 0.255 261 D C 0.287 176.709 176.300 0.202 0.000 1.237 261 D CA 0.260 54.331 54.000 0.118 0.000 0.883 261 D CB 0.950 41.837 40.800 0.145 0.000 1.087 261 D HN 0.467 nan 8.370 nan 0.000 0.485 262 L N 2.986 124.215 121.223 0.011 0.000 2.857 262 L HA 0.050 4.389 4.340 -0.000 0.000 0.249 262 L C 1.989 178.607 176.870 -0.421 0.000 1.172 262 L CA -0.072 54.619 54.840 -0.248 0.000 0.980 262 L CB 0.059 41.999 42.059 -0.198 0.000 1.299 262 L HN 0.361 nan 8.230 nan 0.000 0.535 263 S N 0.030 115.632 115.700 -0.165 0.000 2.428 263 S HA -0.164 4.306 4.470 -0.000 0.000 0.230 263 S C 1.792 176.334 174.600 -0.095 0.000 1.014 263 S CA 0.237 58.373 58.200 -0.105 0.000 0.957 263 S CB -0.472 62.725 63.200 -0.004 0.000 0.784 263 S HN 0.681 nan 8.310 nan 0.000 0.499 264 W N 2.095 123.424 121.300 0.048 0.000 2.424 264 W HA 0.011 4.671 4.660 -0.000 0.000 0.264 264 W C 0.636 177.208 176.519 0.088 0.000 1.229 264 W CA 0.710 58.086 57.345 0.053 0.000 1.208 264 W CB -1.198 28.293 29.460 0.051 0.000 1.127 264 W HN 0.537 nan 8.180 nan 0.000 0.588 265 H N 1.432 120.006 119.070 -0.826 0.000 2.691 265 H HA 0.270 4.826 4.556 -0.000 0.000 0.281 265 H C 0.537 175.646 175.328 -0.365 0.000 1.121 265 H CA -0.621 55.003 56.048 -0.706 0.000 1.254 265 H CB 0.031 29.009 29.762 -1.306 0.000 1.390 265 H HN -0.014 nan 8.280 nan 0.000 0.491 266 K N 3.687 123.811 120.400 -0.459 0.000 3.129 266 K HA -0.189 4.131 4.320 -0.000 0.000 0.273 266 K C 0.766 177.250 176.600 -0.194 0.000 1.123 266 K CA 0.670 56.753 56.287 -0.340 0.000 0.800 266 K CB -1.511 30.720 32.500 -0.449 0.000 1.238 266 K HN 1.133 nan 8.250 nan 0.000 0.492 267 G N 0.660 109.369 108.800 -0.152 0.000 2.379 267 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.297 267 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.297 267 G C 0.065 174.904 174.900 -0.100 0.000 1.004 267 G CA 0.397 45.437 45.100 -0.100 0.000 0.921 267 G HN 0.268 nan 8.290 nan 0.000 0.511 268 L N -0.418 120.723 121.223 -0.136 0.000 2.490 268 L HA 0.458 4.798 4.340 -0.000 0.000 0.274 268 L C 0.386 177.204 176.870 -0.087 0.000 1.201 268 L CA 0.152 54.929 54.840 -0.105 0.000 0.869 268 L CB 1.068 43.061 42.059 -0.111 0.000 1.123 268 L HN 0.255 nan 8.230 nan 0.000 0.484 269 Q N 3.503 123.268 119.800 -0.058 0.000 2.425 269 Q HA 0.310 4.650 4.340 -0.000 0.000 0.254 269 Q C -0.277 175.698 176.000 -0.040 0.000 1.032 269 Q CA 0.207 55.985 55.803 -0.041 0.000 0.798 269 Q CB 0.735 29.457 28.738 -0.027 0.000 1.210 269 Q HN 0.607 nan 8.270 nan 0.000 0.491 270 N N 0.612 119.282 118.700 -0.051 0.000 2.184 270 N HA 0.055 4.794 4.740 -0.000 0.000 0.234 270 N C -0.853 174.594 175.510 -0.104 0.000 1.282 270 N CA 0.250 53.255 53.050 -0.075 0.000 0.877 270 N CB 0.870 39.305 38.487 -0.087 0.000 1.184 270 N HN 0.523 nan 8.380 nan 0.000 0.510 271 T N -4.119 110.402 114.554 -0.056 0.000 2.937 271 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 271 T C 1.165 175.868 174.700 0.005 0.000 1.012 271 T CA -0.057 62.019 62.100 -0.040 0.000 0.997 271 T CB 1.408 70.270 68.868 -0.011 0.000 1.136 271 T HN 0.178 nan 8.240 nan 0.000 0.551 272 G N 1.444 110.269 108.800 0.043 0.000 2.685 272 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.329 272 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.329 272 G C 0.850 175.805 174.900 0.092 0.000 1.271 272 G CA 1.002 46.152 45.100 0.083 0.000 1.003 272 G HN 0.959 nan 8.290 nan 0.000 0.549 273 K N 0.908 121.351 120.400 0.071 0.000 2.283 273 K HA 0.025 4.344 4.320 -0.000 0.000 0.202 273 K C 2.244 178.880 176.600 0.061 0.000 1.048 273 K CA 1.442 57.770 56.287 0.069 0.000 0.948 273 K CB -0.216 32.311 32.500 0.044 0.000 0.742 273 K HN 0.529 nan 8.250 nan 0.000 0.458 274 N N 0.152 118.876 118.700 0.040 0.000 2.412 274 N HA 0.047 4.787 4.740 -0.000 0.000 0.184 274 N C -0.328 175.192 175.510 0.017 0.000 1.101 274 N CA -0.071 52.994 53.050 0.025 0.000 0.881 274 N CB 0.437 38.926 38.487 0.004 0.000 0.969 274 N HN 0.059 nan 8.380 nan 0.000 0.459 275 A N 1.073 123.902 122.820 0.015 0.000 2.537 275 A HA -0.007 4.313 4.320 -0.000 0.000 0.260 275 A C 0.744 178.377 177.584 0.082 0.000 1.082 275 A CA 0.436 52.419 52.037 -0.090 0.000 0.765 275 A CB 0.118 19.038 19.000 -0.133 0.000 1.019 275 A HN 0.325 nan 8.150 nan 0.000 0.507 276 E N 1.552 121.767 120.200 0.025 0.000 2.399 276 E HA 0.130 4.480 4.350 -0.000 0.000 0.206 276 E C -0.625 176.127 176.600 0.253 0.000 0.812 276 E CA 0.190 56.696 56.400 0.178 0.000 1.138 276 E CB 0.803 30.560 29.700 0.095 0.000 1.140 276 E HN 0.493 nan 8.360 nan 0.000 0.536 277 V N 2.460 122.415 119.914 0.068 0.000 2.370 277 V HA 0.349 4.469 4.120 -0.000 0.000 0.283 277 V C -0.867 175.226 176.094 -0.001 0.000 1.023 277 V CA -0.350 62.022 62.300 0.120 0.000 0.857 277 V CB 0.553 32.411 31.823 0.058 0.000 0.985 277 V HN 0.034 nan 8.190 nan 0.000 0.443 278 F N 2.083 122.123 119.950 0.150 0.000 2.579 278 F HA 0.783 5.310 4.527 -0.000 0.000 0.324 278 F C 0.434 176.332 175.800 0.164 0.000 1.058 278 F CA -0.950 57.169 58.000 0.197 0.000 0.944 278 F CB 1.904 41.077 39.000 0.289 0.000 1.245 278 F HN 0.457 nan 8.300 nan 0.000 0.477 279 A N 3.092 126.107 122.820 0.324 0.000 2.341 279 A HA 0.649 4.969 4.320 -0.000 0.000 0.326 279 A C -2.718 174.843 177.584 -0.039 0.000 1.402 279 A CA -1.695 50.424 52.037 0.137 0.000 0.957 279 A CB -0.409 18.662 19.000 0.120 0.000 1.151 279 A HN 0.337 nan 8.150 nan 0.000 0.533 280 P HA 0.146 nan 4.420 nan 0.000 0.268 280 P C -0.610 176.393 177.300 -0.494 0.000 1.204 280 P CA 0.187 62.821 63.100 -0.778 0.000 0.768 280 P CB 0.591 31.865 31.700 -0.711 0.000 0.842 281 Q N 1.454 120.931 119.800 -0.538 0.000 2.293 281 Q HA 0.266 4.606 4.340 -0.000 0.000 0.261 281 Q C 0.851 176.681 176.000 -0.282 0.000 0.960 281 Q CA -0.269 55.288 55.803 -0.410 0.000 0.882 281 Q CB 1.673 30.074 28.738 -0.562 0.000 1.275 281 Q HN 0.350 nan 8.270 nan 0.000 0.445 282 S N 1.690 117.276 115.700 -0.191 0.000 2.371 282 S HA -0.085 4.384 4.470 -0.000 0.000 0.224 282 S C 0.188 174.729 174.600 -0.097 0.000 1.029 282 S CA 1.388 59.510 58.200 -0.129 0.000 0.978 282 S CB 0.127 63.273 63.200 -0.091 0.000 0.833 282 S HN 0.792 nan 8.310 nan 0.000 0.466 283 D N -0.752 119.597 120.400 -0.085 0.000 2.653 283 D HA 0.444 5.084 4.640 -0.000 0.000 0.258 283 D C -3.096 173.188 176.300 -0.026 0.000 1.252 283 D CA -1.526 52.449 54.000 -0.042 0.000 0.777 283 D CB 0.223 41.006 40.800 -0.028 0.000 1.339 283 D HN -0.100 nan 8.370 nan 0.000 0.422 284 P HA 0.254 nan 4.420 nan 0.000 0.274 284 P C -0.975 176.389 177.300 0.107 0.000 1.260 284 P CA -0.509 62.622 63.100 0.052 0.000 0.793 284 P CB 0.338 32.076 31.700 0.063 0.000 1.048 285 N N -1.890 116.858 118.700 0.079 0.000 2.277 285 N HA 0.315 5.055 4.740 -0.000 0.000 0.286 285 N C -0.278 175.274 175.510 0.071 0.000 1.140 285 N CA -0.736 52.342 53.050 0.046 0.000 0.799 285 N CB 1.540 39.967 38.487 -0.101 0.000 1.596 285 N HN 0.466 nan 8.380 nan 0.000 0.473 286 G N 0.124 108.977 108.800 0.087 0.000 2.491 286 G HA2 0.382 4.342 3.960 -0.000 0.000 0.242 286 G HA3 0.382 4.342 3.960 -0.000 0.000 0.242 286 G C -0.695 174.186 174.900 -0.032 0.000 1.266 286 G CA -0.211 44.913 45.100 0.040 0.000 0.844 286 G HN 0.516 nan 8.290 nan 0.000 0.571 287 L N 2.147 123.358 121.223 -0.020 0.000 2.381 287 L HA 0.765 5.105 4.340 -0.000 0.000 0.274 287 L C -1.072 175.789 176.870 -0.016 0.000 0.988 287 L CA -0.869 53.958 54.840 -0.021 0.000 0.824 287 L CB 1.803 43.854 42.059 -0.013 0.000 1.263 287 L HN 0.388 nan 8.230 nan 0.000 0.410 288 I N 4.707 125.271 120.570 -0.009 0.000 2.499 288 I HA 0.533 4.703 4.170 -0.000 0.000 0.288 288 I C -0.612 175.523 176.117 0.030 0.000 1.048 288 I CA -0.285 61.016 61.300 0.001 0.000 1.062 288 I CB 2.014 40.003 38.000 -0.017 0.000 1.238 288 I HN 0.497 nan 8.210 nan 0.000 0.426 289 K N 4.382 124.805 120.400 0.038 0.000 2.426 289 K HA 0.859 5.179 4.320 -0.000 0.000 0.251 289 K C -1.680 174.964 176.600 0.073 0.000 0.941 289 K CA -0.732 55.591 56.287 0.060 0.000 0.808 289 K CB 2.659 35.182 32.500 0.040 0.000 1.265 289 K HN 0.571 nan 8.250 nan 0.000 0.432 290 C N 1.301 120.664 119.300 0.104 0.000 2.931 290 C HA 0.480 4.940 4.460 -0.000 0.000 0.370 290 C C -1.178 173.887 174.990 0.125 0.000 1.071 290 C CA -0.194 58.895 59.018 0.119 0.000 1.266 290 C CB 1.490 29.323 27.740 0.156 0.000 1.691 290 C HN 0.847 nan 8.230 nan 0.000 0.511 291 T N 4.392 119.006 114.554 0.101 0.000 2.779 291 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 291 T C -0.648 174.109 174.700 0.096 0.000 0.987 291 T CA -0.401 61.751 62.100 0.086 0.000 0.966 291 T CB 1.393 70.291 68.868 0.051 0.000 0.933 291 T HN 0.535 nan 8.240 nan 0.000 0.442 292 V N 2.828 122.792 119.914 0.084 0.000 2.448 292 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 292 V C 0.610 176.724 176.094 0.033 0.000 1.025 292 V CA -0.446 61.899 62.300 0.075 0.000 0.859 292 V CB 1.666 33.491 31.823 0.004 0.000 0.988 292 V HN 1.055 nan 8.190 nan 0.000 0.431 293 G N 3.995 112.818 108.800 0.038 0.000 3.175 293 G HA2 0.625 4.585 3.960 -0.000 0.000 0.255 293 G HA3 0.625 4.585 3.960 -0.000 0.000 0.255 293 G C -0.866 174.041 174.900 0.012 0.000 1.352 293 G CA -1.056 44.053 45.100 0.014 0.000 1.037 293 G HN 0.554 nan 8.290 nan 0.000 0.556 294 R N 0.467 120.969 120.500 0.004 0.000 2.254 294 R HA 0.429 4.769 4.340 -0.000 0.000 0.318 294 R C 0.896 177.206 176.300 0.015 0.000 1.031 294 R CA -0.193 55.909 56.100 0.004 0.000 0.905 294 R CB 1.404 31.699 30.300 -0.007 0.000 1.050 294 R HN 0.669 nan 8.270 nan 0.000 0.456 295 S N 0.000 115.714 115.700 0.023 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.215 58.200 0.026 0.000 1.107 295 S CB 0.000 63.220 63.200 0.034 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517