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 3grk_1_B DATA FIRST_RESID 6 DATA SEQUENCE GLLQGKRGLI LGVANNRSIA WGIAKAAREA GAELAFTYQG DALKKRVEPL DATA SEQUENCE AEELGAFVAG HCDVADAASI DAVFETLEKK WGKLDFLVHA IGFSDKDELT DATA SEQUENCE GRYIDTSEAN FTNTMLISVY SLTAVSRRAE KLMADGGSIL TLTYYGAEKV DATA SEQUENCE MPNYNVMGVA KAALEASVKY LAVDLGPQNI RVNAISAGPI KTLAASXXGD DATA SEQUENCE FRYILKWNEY NAPLRRTVTI DEVGDVGLYF LSDLSRSVTG EVHHADSGYH DATA SEQUENCE VIGM 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 6 G C 0.000 174.893 174.900 -0.011 0.000 0.946 6 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 7 L N 0.520 121.734 121.223 -0.014 0.000 2.191 7 L HA 0.203 4.537 4.340 -0.011 0.000 0.212 7 L C 1.684 178.539 176.870 -0.024 0.000 1.103 7 L CA 1.044 55.873 54.840 -0.020 0.000 0.769 7 L CB -0.064 41.981 42.059 -0.023 0.000 0.908 7 L HN 0.149 nan 8.230 nan 0.000 0.438 8 L N -0.820 120.393 121.223 -0.017 0.000 3.110 8 L HA 0.216 4.549 4.340 -0.011 0.000 0.266 8 L C 0.165 177.042 176.870 0.013 0.000 1.257 8 L CA -0.435 54.406 54.840 0.002 0.000 1.038 8 L CB 0.256 42.318 42.059 0.004 0.000 1.395 8 L HN 0.090 nan 8.230 nan 0.000 0.566 9 Q N 0.837 120.635 119.800 -0.004 0.000 2.337 9 Q HA 0.346 4.679 4.340 -0.011 0.000 0.270 9 Q C 1.265 177.252 176.000 -0.022 0.000 1.002 9 Q CA 1.351 57.147 55.803 -0.012 0.000 0.888 9 Q CB 0.996 29.726 28.738 -0.013 0.000 1.222 9 Q HN 0.414 nan 8.270 nan 0.000 0.400 10 G N 2.658 111.434 108.800 -0.040 0.000 2.184 10 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.264 10 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.264 10 G C -0.267 174.580 174.900 -0.089 0.000 0.975 10 G CA 0.249 45.311 45.100 -0.063 0.000 0.642 10 G HN 0.461 nan 8.290 nan 0.000 0.536 11 K N 0.308 120.673 120.400 -0.057 0.000 2.110 11 K HA 0.671 4.984 4.320 -0.011 0.000 0.263 11 K C 0.370 176.865 176.600 -0.175 0.000 0.975 11 K CA -0.530 55.733 56.287 -0.040 0.000 0.895 11 K CB 1.476 34.061 32.500 0.142 0.000 1.060 11 K HN 0.365 nan 8.250 nan 0.000 0.448 12 R N 0.150 120.420 120.500 -0.383 0.000 2.513 12 R HA 0.600 4.934 4.340 -0.011 0.000 0.301 12 R C -0.250 175.529 176.300 -0.868 0.000 0.968 12 R CA -0.688 54.923 56.100 -0.814 0.000 0.872 12 R CB 2.119 31.538 30.300 -1.469 0.000 1.177 12 R HN 0.809 nan 8.270 nan 0.000 0.444 13 G N 1.603 109.791 108.800 -1.019 0.000 2.690 13 G HA2 0.521 4.474 3.960 -0.011 0.000 0.291 13 G HA3 0.521 4.474 3.960 -0.011 0.000 0.291 13 G C -2.083 172.597 174.900 -0.367 0.000 1.403 13 G CA -0.598 43.655 45.100 -1.411 0.000 0.864 13 G HN 0.327 nan 8.290 nan 0.000 0.480 14 L N 0.727 121.867 121.223 -0.137 0.000 2.296 14 L HA 0.751 5.084 4.340 -0.011 0.000 0.286 14 L C -0.986 176.009 176.870 0.208 0.000 1.023 14 L CA -0.885 54.020 54.840 0.109 0.000 0.812 14 L CB 1.174 43.257 42.059 0.040 0.000 1.223 14 L HN 0.324 nan 8.230 nan 0.000 0.421 15 I N 6.180 126.927 120.570 0.295 0.000 2.355 15 I HA 0.351 4.514 4.170 -0.011 0.000 0.288 15 I C -0.591 175.587 176.117 0.101 0.000 0.999 15 I CA -0.059 61.383 61.300 0.235 0.000 1.163 15 I CB 1.268 39.417 38.000 0.247 0.000 1.316 15 I HN 0.421 nan 8.210 nan 0.000 0.454 16 L N 6.404 127.659 121.223 0.053 0.000 2.275 16 L HA 0.684 5.017 4.340 -0.011 0.000 0.288 16 L C 0.991 177.814 176.870 -0.079 0.000 1.046 16 L CA -0.355 54.472 54.840 -0.021 0.000 0.805 16 L CB 1.072 43.128 42.059 -0.005 0.000 1.193 16 L HN 0.912 nan 8.230 nan 0.000 0.426 17 G N 2.475 111.214 108.800 -0.102 0.000 2.159 17 G HA2 -0.185 3.768 3.960 -0.011 0.000 0.170 17 G HA3 -0.185 3.768 3.960 -0.011 0.000 0.170 17 G C -0.203 174.634 174.900 -0.104 0.000 1.007 17 G CA -0.630 44.409 45.100 -0.102 0.000 0.672 17 G HN 0.359 nan 8.290 nan 0.000 0.507 18 V N 1.261 121.070 119.914 -0.175 0.000 2.387 18 V HA 0.560 4.673 4.120 -0.011 0.000 0.260 18 V C 1.211 177.229 176.094 -0.128 0.000 1.054 18 V CA 1.075 63.249 62.300 -0.209 0.000 0.967 18 V CB 0.875 32.355 31.823 -0.572 0.000 1.036 18 V HN 0.891 nan 8.190 nan 0.000 0.481 19 A N 4.742 127.507 122.820 -0.091 0.000 2.287 19 A HA 0.386 4.700 4.320 -0.011 0.000 0.214 19 A C 0.701 178.217 177.584 -0.113 0.000 1.228 19 A CA 0.433 52.427 52.037 -0.072 0.000 0.939 19 A CB 0.108 19.080 19.000 -0.047 0.000 0.992 19 A HN 0.835 nan 8.150 nan 0.000 0.502 20 N N -1.111 117.488 118.700 -0.169 0.000 3.526 20 N HA 0.171 4.904 4.740 -0.011 0.000 0.328 20 N C -0.720 174.494 175.510 -0.494 0.000 1.601 20 N CA -0.030 52.864 53.050 -0.259 0.000 0.834 20 N CB 0.009 38.393 38.487 -0.171 0.000 1.983 20 N HN -0.059 nan 8.380 nan 0.000 0.579 21 N N -1.180 117.168 118.700 -0.587 0.000 2.282 21 N HA 0.136 4.869 4.740 -0.011 0.000 0.240 21 N C -0.339 174.942 175.510 -0.382 0.000 1.182 21 N CA -0.358 52.037 53.050 -1.091 0.000 0.874 21 N CB 0.094 37.961 38.487 -1.035 0.000 1.126 21 N HN 0.766 nan 8.380 nan 0.000 0.516 22 R N -1.009 119.413 120.500 -0.130 0.000 2.572 22 R HA 0.266 4.599 4.340 -0.011 0.000 0.370 22 R C -0.336 176.011 176.300 0.078 0.000 1.005 22 R CA -0.393 55.723 56.100 0.028 0.000 1.146 22 R CB -0.129 30.165 30.300 -0.011 0.000 1.390 22 R HN 0.135 nan 8.270 nan 0.000 0.553 23 S N -0.422 115.344 115.700 0.110 0.000 2.690 23 S HA 0.380 4.843 4.470 -0.011 0.000 0.291 23 S C 1.159 175.849 174.600 0.150 0.000 1.138 23 S CA -0.934 57.326 58.200 0.099 0.000 1.013 23 S CB 1.248 64.482 63.200 0.056 0.000 1.053 23 S HN 0.131 nan 8.310 nan 0.000 0.539 24 I N 1.352 121.985 120.570 0.106 0.000 2.264 24 I HA -0.167 3.996 4.170 -0.011 0.000 0.248 24 I C 2.878 179.056 176.117 0.103 0.000 1.111 24 I CA 1.582 62.945 61.300 0.105 0.000 1.382 24 I CB -0.819 37.235 38.000 0.090 0.000 1.060 24 I HN 0.880 nan 8.210 nan 0.000 0.418 25 A N 0.799 123.672 122.820 0.090 0.000 1.892 25 A HA -0.291 4.023 4.320 -0.011 0.000 0.218 25 A C 2.294 179.941 177.584 0.104 0.000 1.188 25 A CA 1.881 53.959 52.037 0.068 0.000 0.631 25 A CB -1.262 17.747 19.000 0.016 0.000 0.822 25 A HN 0.762 nan 8.150 nan 0.000 0.447 26 W N 0.584 121.858 121.300 -0.044 0.000 2.381 26 W HA -0.106 4.551 4.660 -0.005 0.000 0.301 26 W C 2.060 178.604 176.519 0.042 0.000 1.205 26 W CA 1.439 58.773 57.345 -0.019 0.000 1.285 26 W CB -0.487 28.965 29.460 -0.015 0.000 1.133 26 W HN 0.369 nan 8.180 nan 0.000 0.521 27 G N 1.372 110.206 108.800 0.056 0.000 2.442 27 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.219 27 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.219 27 G C 1.545 176.395 174.900 -0.082 0.000 1.141 27 G CA 1.345 46.420 45.100 -0.042 0.000 0.763 27 G HN 0.308 nan 8.290 nan 0.000 0.554 28 I N 1.189 121.746 120.570 -0.022 0.000 2.202 28 I HA -0.135 4.028 4.170 -0.011 0.000 0.242 28 I C 3.318 179.413 176.117 -0.038 0.000 1.091 28 I CA 0.853 62.147 61.300 -0.010 0.000 1.368 28 I CB -0.295 37.728 38.000 0.039 0.000 1.058 28 I HN 0.249 nan 8.210 nan 0.000 0.410 29 A N 0.917 123.710 122.820 -0.046 0.000 1.865 29 A HA -0.301 4.013 4.320 -0.011 0.000 0.217 29 A C 2.362 179.851 177.584 -0.159 0.000 1.191 29 A CA 2.189 54.226 52.037 0.001 0.000 0.623 29 A CB -0.641 18.399 19.000 0.067 0.000 0.826 29 A HN 0.316 nan 8.150 nan 0.000 0.444 30 K N -0.607 119.530 120.400 -0.440 0.000 2.001 30 K HA -0.149 4.164 4.320 -0.011 0.000 0.214 30 K C 2.229 178.721 176.600 -0.180 0.000 1.050 30 K CA 1.507 57.543 56.287 -0.418 0.000 0.934 30 K CB -0.412 31.752 32.500 -0.560 0.000 0.718 30 K HN 0.383 nan 8.250 nan 0.000 0.443 31 A N 0.700 123.439 122.820 -0.135 0.000 1.948 31 A HA -0.189 4.125 4.320 -0.011 0.000 0.220 31 A C 2.261 179.812 177.584 -0.055 0.000 1.177 31 A CA 2.187 54.182 52.037 -0.071 0.000 0.636 31 A CB -0.831 18.141 19.000 -0.046 0.000 0.815 31 A HN 0.526 nan 8.150 nan 0.000 0.449 32 A N -0.598 122.191 122.820 -0.052 0.000 1.897 32 A HA -0.047 4.266 4.320 -0.011 0.000 0.215 32 A C 2.166 179.762 177.584 0.021 0.000 1.181 32 A CA 1.875 53.895 52.037 -0.028 0.000 0.620 32 A CB -0.398 18.602 19.000 -0.001 0.000 0.821 32 A HN 0.432 nan 8.150 nan 0.000 0.443 33 R N 0.645 121.155 120.500 0.017 0.000 2.081 33 R HA -0.106 4.227 4.340 -0.011 0.000 0.235 33 R C 1.754 178.052 176.300 -0.003 0.000 1.131 33 R CA 2.152 58.260 56.100 0.014 0.000 0.960 33 R CB -0.680 29.614 30.300 -0.011 0.000 0.856 33 R HN 0.677 nan 8.270 nan 0.000 0.436 34 E N -0.689 119.498 120.200 -0.022 0.000 2.268 34 E HA -0.070 4.274 4.350 -0.011 0.000 0.195 34 E C 1.353 177.947 176.600 -0.010 0.000 0.995 34 E CA 0.948 57.338 56.400 -0.016 0.000 0.836 34 E CB -0.032 29.654 29.700 -0.023 0.000 0.763 34 E HN 0.451 nan 8.360 nan 0.000 0.491 35 A N 0.166 122.979 122.820 -0.012 0.000 2.238 35 A HA 0.277 4.590 4.320 -0.011 0.000 0.208 35 A C 1.655 179.237 177.584 -0.003 0.000 1.177 35 A CA 0.764 52.794 52.037 -0.012 0.000 0.804 35 A CB -0.120 18.865 19.000 -0.025 0.000 0.823 35 A HN 0.321 nan 8.150 nan 0.000 0.482 36 G N -2.229 106.574 108.800 0.005 0.000 2.163 36 G HA2 0.142 4.095 3.960 -0.011 0.000 0.213 36 G HA3 0.142 4.095 3.960 -0.011 0.000 0.213 36 G C 0.391 175.299 174.900 0.015 0.000 0.991 36 G CA 0.099 45.203 45.100 0.005 0.000 0.653 36 G HN 1.502 nan 8.290 nan 0.000 0.518 37 A N 0.053 122.901 122.820 0.047 0.000 2.407 37 A HA 0.627 4.940 4.320 -0.011 0.000 0.248 37 A C 0.350 177.963 177.584 0.048 0.000 1.082 37 A CA 0.236 52.330 52.037 0.094 0.000 0.785 37 A CB 0.343 19.494 19.000 0.252 0.000 1.020 37 A HN 0.452 nan 8.150 nan 0.000 0.489 38 E N 0.972 121.154 120.200 -0.030 0.000 2.200 38 E HA 0.481 4.825 4.350 -0.011 0.000 0.283 38 E C -0.928 175.683 176.600 0.018 0.000 1.015 38 E CA -0.118 56.263 56.400 -0.031 0.000 0.819 38 E CB 1.102 30.722 29.700 -0.134 0.000 1.081 38 E HN 0.563 nan 8.360 nan 0.000 0.397 39 L N 1.736 123.048 121.223 0.148 0.000 2.334 39 L HA 0.759 5.093 4.340 -0.011 0.000 0.272 39 L C -0.239 176.825 176.870 0.324 0.000 1.020 39 L CA -0.996 53.970 54.840 0.209 0.000 0.812 39 L CB 1.651 43.776 42.059 0.110 0.000 1.264 39 L HN 0.502 nan 8.230 nan 0.000 0.439 40 A N 1.483 124.518 122.820 0.358 0.000 2.371 40 A HA 0.847 5.161 4.320 -0.011 0.000 0.311 40 A C -1.320 176.464 177.584 0.333 0.000 1.068 40 A CA -0.343 51.822 52.037 0.213 0.000 0.744 40 A CB 1.013 20.079 19.000 0.109 0.000 1.239 40 A HN 0.390 nan 8.150 nan 0.000 0.435 41 F N 0.897 120.873 119.950 0.042 0.000 2.492 41 F HA 0.652 5.171 4.527 -0.013 0.000 0.327 41 F C 1.105 176.880 175.800 -0.042 0.000 1.079 41 F CA -0.924 57.097 58.000 0.035 0.000 0.967 41 F CB 2.108 41.158 39.000 0.084 0.000 1.169 41 F HN 0.677 nan 8.300 nan 0.000 0.472 42 T N -0.784 113.850 114.554 0.133 0.000 2.912 42 T HA 0.646 4.990 4.350 -0.011 0.000 0.280 42 T C -0.994 173.759 174.700 0.088 0.000 0.989 42 T CA -0.601 61.494 62.100 -0.008 0.000 0.995 42 T CB 1.397 70.178 68.868 -0.145 0.000 1.077 42 T HN 0.439 nan 8.240 nan 0.000 0.531 43 Y N -0.672 119.593 120.300 -0.059 0.000 2.328 43 Y HA 0.754 5.297 4.550 -0.012 0.000 0.337 43 Y C -0.179 175.626 175.900 -0.159 0.000 0.966 43 Y CA -1.453 56.615 58.100 -0.054 0.000 1.136 43 Y CB 0.949 39.417 38.460 0.013 0.000 1.170 43 Y HN 0.422 nan 8.280 nan 0.000 0.470 44 Q N 2.594 122.339 119.800 -0.092 0.000 2.227 44 Q HA 0.531 4.864 4.340 -0.011 0.000 0.245 44 Q C 1.065 176.986 176.000 -0.132 0.000 0.926 44 Q CA 0.883 56.555 55.803 -0.219 0.000 0.895 44 Q CB 1.539 30.197 28.738 -0.133 0.000 1.230 44 Q HN 1.072 nan 8.270 nan 0.000 0.450 45 G N 2.454 111.143 108.800 -0.184 0.000 2.686 45 G HA2 -0.417 3.536 3.960 -0.011 0.000 0.359 45 G HA3 -0.417 3.536 3.960 -0.011 0.000 0.359 45 G C 0.437 175.440 174.900 0.171 0.000 1.222 45 G CA 0.905 46.009 45.100 0.008 0.000 0.956 45 G HN 0.751 nan 8.290 nan 0.000 0.565 46 D N 2.001 122.442 120.400 0.068 0.000 2.363 46 D HA 0.396 5.029 4.640 -0.011 0.000 0.220 46 D C 1.565 177.919 176.300 0.090 0.000 0.994 46 D CA 0.898 54.940 54.000 0.069 0.000 0.890 46 D CB -0.445 40.363 40.800 0.014 0.000 0.906 46 D HN 0.767 nan 8.370 nan 0.000 0.530 47 A N 0.581 123.467 122.820 0.110 0.000 2.531 47 A HA 0.202 4.516 4.320 -0.011 0.000 0.236 47 A C -0.038 177.651 177.584 0.176 0.000 1.062 47 A CA -0.033 52.071 52.037 0.113 0.000 0.760 47 A CB 0.161 19.228 19.000 0.112 0.000 0.995 47 A HN 0.069 nan 8.150 nan 0.000 0.501 48 L N 1.846 123.093 121.223 0.041 0.000 2.325 48 L HA 0.343 4.676 4.340 -0.011 0.000 0.279 48 L C 1.654 178.344 176.870 -0.301 0.000 1.054 48 L CA 0.016 54.817 54.840 -0.065 0.000 0.804 48 L CB 1.280 43.296 42.059 -0.071 0.000 1.200 48 L HN 0.966 nan 8.230 nan 0.000 0.436 49 K N 2.177 122.177 120.400 -0.666 0.000 2.044 49 K HA -0.236 4.077 4.320 -0.011 0.000 0.210 49 K C 1.597 177.947 176.600 -0.416 0.000 1.049 49 K CA 2.267 57.965 56.287 -0.982 0.000 0.927 49 K CB 0.091 32.066 32.500 -0.875 0.000 0.713 49 K HN 0.667 nan 8.250 nan 0.000 0.443 50 K N -0.103 120.141 120.400 -0.260 0.000 2.360 50 K HA -0.163 4.150 4.320 -0.011 0.000 0.201 50 K C 2.062 178.594 176.600 -0.113 0.000 1.046 50 K CA 1.285 57.481 56.287 -0.150 0.000 0.945 50 K CB -0.052 32.383 32.500 -0.109 0.000 0.750 50 K HN 0.081 nan 8.250 nan 0.000 0.464 51 R N 0.424 120.852 120.500 -0.120 0.000 2.128 51 R HA 0.082 4.416 4.340 -0.011 0.000 0.211 51 R C 1.794 178.057 176.300 -0.062 0.000 1.067 51 R CA 0.529 56.580 56.100 -0.082 0.000 1.010 51 R CB 0.286 30.544 30.300 -0.070 0.000 0.922 51 R HN 0.074 nan 8.270 nan 0.000 0.457 52 V N 0.797 120.677 119.914 -0.056 0.000 2.788 52 V HA -0.087 4.026 4.120 -0.011 0.000 0.251 52 V C 1.729 177.870 176.094 0.079 0.000 1.068 52 V CA 1.254 63.576 62.300 0.037 0.000 1.090 52 V CB -0.115 31.766 31.823 0.097 0.000 0.710 52 V HN 0.319 nan 8.190 nan 0.000 0.467 53 E N 0.705 120.896 120.200 -0.016 0.000 2.049 53 E HA -0.202 4.141 4.350 -0.011 0.000 0.198 53 E C -0.364 176.256 176.600 0.034 0.000 1.007 53 E CA 1.967 58.362 56.400 -0.009 0.000 0.809 53 E CB -0.918 28.744 29.700 -0.064 0.000 0.749 53 E HN 0.543 nan 8.360 nan 0.000 0.450 54 P HA -0.116 nan 4.420 nan 0.000 0.223 54 P C 1.298 178.649 177.300 0.085 0.000 1.151 54 P CA 1.063 64.183 63.100 0.033 0.000 0.787 54 P CB 0.016 31.713 31.700 -0.005 0.000 0.788 55 L N -0.469 120.823 121.223 0.115 0.000 2.068 55 L HA -0.040 4.293 4.340 -0.011 0.000 0.204 55 L C 2.785 179.975 176.870 0.534 0.000 1.076 55 L CA 1.364 56.358 54.840 0.256 0.000 0.753 55 L CB -1.426 40.711 42.059 0.130 0.000 0.910 55 L HN -0.095 nan 8.230 nan 0.000 0.439 56 A N -0.120 122.947 122.820 0.412 0.000 1.873 56 A HA -0.293 4.020 4.320 -0.011 0.000 0.218 56 A C 2.312 179.914 177.584 0.029 0.000 1.193 56 A CA 2.121 54.188 52.037 0.049 0.000 0.629 56 A CB -0.658 18.331 19.000 -0.018 0.000 0.826 56 A HN 0.437 nan 8.150 nan 0.000 0.447 57 E N -0.401 119.846 120.200 0.079 0.000 2.153 57 E HA -0.222 4.121 4.350 -0.011 0.000 0.194 57 E C 1.961 178.620 176.600 0.099 0.000 0.988 57 E CA 1.303 57.740 56.400 0.063 0.000 0.811 57 E CB -0.160 29.570 29.700 0.050 0.000 0.746 57 E HN 0.799 nan 8.360 nan 0.000 0.466 58 E N 0.020 120.326 120.200 0.176 0.000 2.204 58 E HA -0.138 4.205 4.350 -0.011 0.000 0.195 58 E C 1.468 178.174 176.600 0.175 0.000 0.990 58 E CA 0.743 57.274 56.400 0.218 0.000 0.821 58 E CB 0.117 30.041 29.700 0.373 0.000 0.750 58 E HN 0.254 nan 8.360 nan 0.000 0.477 59 L N -0.626 120.682 121.223 0.141 0.000 2.910 59 L HA 0.349 4.682 4.340 -0.011 0.000 0.252 59 L C 0.974 177.841 176.870 -0.004 0.000 1.195 59 L CA 0.020 54.886 54.840 0.045 0.000 1.003 59 L CB 0.631 42.700 42.059 0.016 0.000 1.328 59 L HN 0.213 nan 8.230 nan 0.000 0.540 60 G N 1.585 110.391 108.800 0.010 0.000 2.379 60 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.297 60 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.297 60 G C 0.425 175.315 174.900 -0.016 0.000 1.004 60 G CA 0.447 45.553 45.100 0.010 0.000 0.921 60 G HN 0.544 nan 8.290 nan 0.000 0.511 61 A N -0.407 122.332 122.820 -0.134 0.000 2.340 61 A HA 0.682 4.995 4.320 -0.011 0.000 0.268 61 A C -0.006 177.525 177.584 -0.089 0.000 1.100 61 A CA -0.488 51.396 52.037 -0.254 0.000 0.803 61 A CB 0.608 19.031 19.000 -0.963 0.000 1.043 61 A HN 1.359 nan 8.150 nan 0.000 0.488 62 F N 3.428 123.288 119.950 -0.150 0.000 2.424 62 F HA 0.461 4.981 4.527 -0.012 0.000 0.356 62 F C -0.052 175.672 175.800 -0.128 0.000 1.110 62 F CA -0.534 57.387 58.000 -0.132 0.000 1.161 62 F CB 0.876 39.767 39.000 -0.182 0.000 1.115 62 F HN 0.263 nan 8.300 nan 0.000 0.507 63 V N 8.292 127.824 119.914 -0.638 0.000 2.415 63 V HA 0.205 4.318 4.120 -0.011 0.000 0.267 63 V C 1.062 176.599 176.094 -0.929 0.000 1.042 63 V CA 0.481 62.487 62.300 -0.490 0.000 1.000 63 V CB 0.189 31.887 31.823 -0.209 0.000 1.015 63 V HN 1.019 nan 8.190 nan 0.000 0.478 64 A N 4.207 126.662 122.820 -0.608 0.000 2.238 64 A HA 0.579 4.892 4.320 -0.011 0.000 0.208 64 A C 1.186 178.604 177.584 -0.277 0.000 1.177 64 A CA 0.753 52.496 52.037 -0.491 0.000 0.804 64 A CB -0.447 18.410 19.000 -0.239 0.000 0.823 64 A HN 1.612 nan 8.150 nan 0.000 0.482 65 G N -1.778 106.906 108.800 -0.193 0.000 2.423 65 G HA2 0.024 3.977 3.960 -0.011 0.000 0.684 65 G HA3 0.024 3.977 3.960 -0.011 0.000 0.684 65 G C -0.526 174.050 174.900 -0.540 0.000 1.309 65 G CA -0.309 44.692 45.100 -0.164 0.000 0.950 65 G HN 0.639 nan 8.290 nan 0.000 0.587 66 H N -0.818 117.685 119.070 -0.945 0.000 2.815 66 H HA 0.461 5.010 4.556 -0.011 0.000 0.350 66 H C -0.394 174.636 175.328 -0.497 0.000 1.080 66 H CA 1.158 56.517 56.048 -1.148 0.000 1.433 66 H CB 1.095 30.408 29.762 -0.749 0.000 1.432 66 H HN 0.822 nan 8.280 nan 0.000 0.592 67 C N 5.714 124.493 119.300 -0.869 0.000 2.481 67 C HA 0.217 4.671 4.460 -0.011 0.000 0.324 67 C C -0.938 173.711 174.990 -0.569 0.000 1.170 67 C CA -0.707 58.016 59.018 -0.492 0.000 1.361 67 C CB 0.712 28.274 27.740 -0.297 0.000 1.977 67 C HN 0.902 nan 8.230 nan 0.000 0.459 68 D N 3.006 123.242 120.400 -0.274 0.000 2.344 68 D HA 0.333 4.966 4.640 -0.011 0.000 0.239 68 D C 1.011 177.282 176.300 -0.048 0.000 1.064 68 D CA -0.448 53.473 54.000 -0.132 0.000 0.829 68 D CB 1.901 42.709 40.800 0.013 0.000 1.129 68 D HN 0.533 nan 8.370 nan 0.000 0.506 69 V N 2.311 122.208 119.914 -0.029 0.000 2.970 69 V HA 0.110 4.223 4.120 -0.011 0.000 0.260 69 V C 1.641 177.779 176.094 0.073 0.000 1.100 69 V CA 1.349 63.673 62.300 0.039 0.000 1.122 69 V CB -0.763 31.099 31.823 0.064 0.000 0.721 69 V HN 0.510 nan 8.190 nan 0.000 0.483 70 A N 0.042 122.883 122.820 0.036 0.000 2.238 70 A HA 0.106 4.419 4.320 -0.011 0.000 0.208 70 A C 0.977 178.579 177.584 0.030 0.000 1.177 70 A CA 0.808 52.865 52.037 0.032 0.000 0.804 70 A CB -0.361 18.639 19.000 -0.000 0.000 0.823 70 A HN 0.594 nan 8.150 nan 0.000 0.482 71 D N -0.458 119.965 120.400 0.038 0.000 2.440 71 D HA 0.554 5.187 4.640 -0.011 0.000 0.252 71 D C 0.977 177.309 176.300 0.052 0.000 1.180 71 D CA 0.296 54.318 54.000 0.037 0.000 0.894 71 D CB 1.407 42.227 40.800 0.034 0.000 1.111 71 D HN 0.016 nan 8.370 nan 0.000 0.544 72 A N 3.662 126.517 122.820 0.058 0.000 1.908 72 A HA -0.104 4.209 4.320 -0.011 0.000 0.218 72 A C 2.093 179.713 177.584 0.061 0.000 1.181 72 A CA 2.013 54.094 52.037 0.072 0.000 0.627 72 A CB -0.486 18.555 19.000 0.069 0.000 0.818 72 A HN 0.632 nan 8.150 nan 0.000 0.445 73 A N -1.030 121.818 122.820 0.047 0.000 1.972 73 A HA -0.096 4.217 4.320 -0.011 0.000 0.219 73 A C 2.429 180.041 177.584 0.047 0.000 1.169 73 A CA 2.087 54.150 52.037 0.043 0.000 0.635 73 A CB -0.863 18.156 19.000 0.031 0.000 0.810 73 A HN 0.529 nan 8.150 nan 0.000 0.446 74 S N -0.446 115.281 115.700 0.045 0.000 2.368 74 S HA -0.126 4.337 4.470 -0.011 0.000 0.225 74 S C 1.851 176.477 174.600 0.043 0.000 1.030 74 S CA 1.486 59.707 58.200 0.034 0.000 0.999 74 S CB -0.482 62.734 63.200 0.026 0.000 0.844 74 S HN 0.515 nan 8.310 nan 0.000 0.459 75 I N 1.493 122.112 120.570 0.083 0.000 2.226 75 I HA -0.161 4.003 4.170 -0.011 0.000 0.245 75 I C 2.202 178.472 176.117 0.255 0.000 1.100 75 I CA 1.286 62.689 61.300 0.173 0.000 1.374 75 I CB -0.384 37.719 38.000 0.171 0.000 1.057 75 I HN 0.263 nan 8.210 nan 0.000 0.413 76 D N 1.141 121.635 120.400 0.157 0.000 2.104 76 D HA -0.183 4.450 4.640 -0.011 0.000 0.194 76 D C 2.293 178.675 176.300 0.137 0.000 0.994 76 D CA 1.706 55.793 54.000 0.146 0.000 0.830 76 D CB -0.125 40.723 40.800 0.080 0.000 0.959 76 D HN 0.369 nan 8.370 nan 0.000 0.452 77 A N 1.037 123.906 122.820 0.081 0.000 1.873 77 A HA -0.184 4.129 4.320 -0.011 0.000 0.218 77 A C 2.626 180.223 177.584 0.021 0.000 1.193 77 A CA 1.601 53.664 52.037 0.043 0.000 0.629 77 A CB -0.979 18.032 19.000 0.018 0.000 0.826 77 A HN 0.139 nan 8.150 nan 0.000 0.447 78 V N -1.369 118.534 119.914 -0.018 0.000 2.282 78 V HA -0.304 3.810 4.120 -0.011 0.000 0.249 78 V C 2.348 178.335 176.094 -0.179 0.000 1.057 78 V CA 2.447 64.657 62.300 -0.149 0.000 1.032 78 V CB -0.932 30.728 31.823 -0.271 0.000 0.645 78 V HN 0.578 nan 8.190 nan 0.000 0.447 79 F N -0.367 119.583 119.950 0.001 0.000 2.367 79 F HA -0.017 4.501 4.527 -0.014 0.000 0.298 79 F C 2.484 178.289 175.800 0.008 0.000 1.094 79 F CA 0.944 58.950 58.000 0.010 0.000 1.409 79 F CB -0.297 38.711 39.000 0.014 0.000 1.064 79 F HN 0.129 nan 8.300 nan 0.000 0.528 80 E N -0.056 120.238 120.200 0.157 0.000 2.051 80 E HA -0.159 4.184 4.350 -0.011 0.000 0.192 80 E C 2.222 178.846 176.600 0.040 0.000 0.991 80 E CA 1.877 58.328 56.400 0.085 0.000 0.799 80 E CB -0.845 28.893 29.700 0.062 0.000 0.748 80 E HN 0.290 nan 8.360 nan 0.000 0.449 81 T N 2.371 116.937 114.554 0.019 0.000 2.607 81 T HA -0.164 4.179 4.350 -0.011 0.000 0.267 81 T C 2.144 176.815 174.700 -0.048 0.000 1.049 81 T CA 1.230 63.336 62.100 0.009 0.000 1.162 81 T CB -0.393 68.491 68.868 0.027 0.000 0.863 81 T HN 0.097 nan 8.240 nan 0.000 0.424 82 L N 0.758 121.929 121.223 -0.088 0.000 2.131 82 L HA -0.111 4.223 4.340 -0.011 0.000 0.210 82 L C 2.753 179.583 176.870 -0.066 0.000 1.092 82 L CA 1.371 56.093 54.840 -0.198 0.000 0.759 82 L CB -0.546 41.415 42.059 -0.162 0.000 0.903 82 L HN 0.319 nan 8.230 nan 0.000 0.435 83 E N 0.906 121.123 120.200 0.029 0.000 2.110 83 E HA -0.219 4.124 4.350 -0.011 0.000 0.193 83 E C 2.006 178.619 176.600 0.023 0.000 0.988 83 E CA 1.499 57.938 56.400 0.064 0.000 0.804 83 E CB 0.035 29.787 29.700 0.086 0.000 0.745 83 E HN 0.308 nan 8.360 nan 0.000 0.458 84 K N 0.144 120.533 120.400 -0.017 0.000 1.984 84 K HA -0.122 4.191 4.320 -0.011 0.000 0.209 84 K C 2.310 178.860 176.600 -0.083 0.000 1.046 84 K CA 1.574 57.839 56.287 -0.037 0.000 0.934 84 K CB -0.191 32.286 32.500 -0.038 0.000 0.717 84 K HN 0.027 nan 8.250 nan 0.000 0.438 85 K N -0.290 119.985 120.400 -0.208 0.000 2.001 85 K HA -0.150 4.163 4.320 -0.011 0.000 0.208 85 K C 1.615 178.131 176.600 -0.141 0.000 1.048 85 K CA 1.487 57.554 56.287 -0.367 0.000 0.932 85 K CB 0.058 32.001 32.500 -0.929 0.000 0.715 85 K HN 0.180 nan 8.250 nan 0.000 0.437 86 W N -0.825 120.387 121.300 -0.148 0.000 2.792 86 W HA 0.372 5.032 4.660 0.001 0.000 0.262 86 W C 1.335 177.818 176.519 -0.060 0.000 1.212 86 W CA 0.641 57.921 57.345 -0.109 0.000 1.433 86 W CB -0.576 28.819 29.460 -0.107 0.000 1.004 86 W HN 0.478 nan 8.180 nan 0.000 0.608 87 G N 1.321 110.233 108.800 0.187 0.000 2.196 87 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.268 87 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.268 87 G C 0.391 175.361 174.900 0.116 0.000 0.975 87 G CA 1.173 46.343 45.100 0.117 0.000 0.648 87 G HN 0.250 nan 8.290 nan 0.000 0.538 88 K N -0.912 119.582 120.400 0.156 0.000 2.570 88 K HA 0.559 4.872 4.320 -0.011 0.000 0.256 88 K C -2.047 174.616 176.600 0.105 0.000 0.939 88 K CA -0.950 55.394 56.287 0.096 0.000 0.833 88 K CB 1.275 33.794 32.500 0.032 0.000 1.318 88 K HN 0.290 nan 8.250 nan 0.000 0.433 89 L N 3.687 124.965 121.223 0.091 0.000 2.365 89 L HA 0.449 4.782 4.340 -0.011 0.000 0.273 89 L C 0.160 177.033 176.870 0.004 0.000 1.000 89 L CA 0.034 54.913 54.840 0.066 0.000 0.819 89 L CB 1.768 43.932 42.059 0.175 0.000 1.284 89 L HN 0.767 nan 8.230 nan 0.000 0.418 90 D N 3.416 123.771 120.400 -0.075 0.000 2.324 90 D HA 0.116 4.749 4.640 -0.011 0.000 0.212 90 D C -0.273 176.128 176.300 0.168 0.000 0.984 90 D CA 1.160 55.175 54.000 0.025 0.000 0.885 90 D CB 0.625 41.449 40.800 0.038 0.000 0.996 90 D HN 0.361 nan 8.370 nan 0.000 0.505 91 F N -0.584 119.400 119.950 0.056 0.000 2.686 91 F HA 0.599 5.118 4.527 -0.013 0.000 0.311 91 F C -1.983 173.895 175.800 0.131 0.000 1.128 91 F CA -1.458 56.589 58.000 0.078 0.000 0.946 91 F CB 1.625 40.658 39.000 0.056 0.000 1.336 91 F HN -0.284 nan 8.300 nan 0.000 0.457 92 L N 2.701 124.179 121.223 0.425 0.000 2.470 92 L HA 0.772 5.106 4.340 -0.011 0.000 0.268 92 L C -1.888 175.194 176.870 0.355 0.000 0.964 92 L CA -0.859 54.181 54.840 0.334 0.000 0.839 92 L CB 2.000 44.219 42.059 0.266 0.000 1.276 92 L HN 0.708 nan 8.230 nan 0.000 0.403 93 V N 4.329 124.452 119.914 0.348 0.000 2.347 93 V HA 0.301 4.414 4.120 -0.011 0.000 0.280 93 V C -0.234 175.988 176.094 0.214 0.000 1.021 93 V CA -0.475 61.979 62.300 0.257 0.000 0.847 93 V CB 1.103 33.071 31.823 0.241 0.000 0.990 93 V HN 0.658 nan 8.190 nan 0.000 0.444 94 H N 5.481 124.607 119.070 0.094 0.000 2.685 94 H HA 0.554 5.102 4.556 -0.012 0.000 0.286 94 H C -0.024 175.336 175.328 0.054 0.000 1.102 94 H CA -0.248 55.841 56.048 0.068 0.000 1.254 94 H CB 1.473 31.266 29.762 0.053 0.000 1.397 94 H HN 0.675 nan 8.280 nan 0.000 0.473 95 A N 7.367 130.047 122.820 -0.234 0.000 2.793 95 A HA 0.297 4.610 4.320 -0.011 0.000 0.301 95 A C -0.041 177.397 177.584 -0.243 0.000 1.172 95 A CA -0.442 51.498 52.037 -0.162 0.000 0.973 95 A CB -0.306 18.664 19.000 -0.050 0.000 1.164 95 A HN 0.564 nan 8.150 nan 0.000 0.542 96 I N 0.148 120.412 120.570 -0.510 0.000 2.428 96 I HA 0.667 4.830 4.170 -0.011 0.000 0.296 96 I C 0.654 176.694 176.117 -0.127 0.000 0.985 96 I CA -0.205 60.914 61.300 -0.302 0.000 1.260 96 I CB 2.030 39.841 38.000 -0.314 0.000 1.389 96 I HN 0.306 nan 8.210 nan 0.000 0.484 97 G N 4.897 113.693 108.800 -0.006 0.000 2.633 97 G HA2 0.549 4.502 3.960 -0.011 0.000 0.299 97 G HA3 0.549 4.502 3.960 -0.011 0.000 0.299 97 G C -2.063 172.918 174.900 0.135 0.000 1.501 97 G CA -0.414 44.721 45.100 0.059 0.000 0.887 97 G HN 0.361 nan 8.290 nan 0.000 0.561 98 F N 1.120 121.044 119.950 -0.044 0.000 2.628 98 F HA 0.823 5.342 4.527 -0.012 0.000 0.309 98 F C -0.711 175.051 175.800 -0.063 0.000 1.108 98 F CA -0.559 57.411 58.000 -0.050 0.000 0.971 98 F CB 2.463 41.440 39.000 -0.038 0.000 1.279 98 F HN 0.725 nan 8.300 nan 0.000 0.441 99 S N 3.701 118.793 115.700 -1.013 0.000 2.537 99 S HA 0.240 4.704 4.470 -0.011 0.000 0.270 99 S C -1.847 172.129 174.600 -1.041 0.000 1.142 99 S CA -0.853 56.890 58.200 -0.762 0.000 0.870 99 S CB 1.217 64.173 63.200 -0.407 0.000 1.112 99 S HN 0.844 nan 8.310 nan 0.000 0.466 100 D N 2.715 122.772 120.400 -0.571 0.000 2.487 100 D HA 0.010 4.643 4.640 -0.011 0.000 0.243 100 D C 1.080 177.222 176.300 -0.264 0.000 1.154 100 D CA 0.389 54.191 54.000 -0.329 0.000 0.876 100 D CB 0.835 41.590 40.800 -0.075 0.000 1.161 100 D HN 0.639 nan 8.370 nan 0.000 0.478 101 K N 3.421 123.692 120.400 -0.215 0.000 2.063 101 K HA -0.183 4.130 4.320 -0.011 0.000 0.208 101 K C 1.000 177.550 176.600 -0.082 0.000 1.048 101 K CA 1.390 57.592 56.287 -0.141 0.000 0.928 101 K CB 0.208 32.656 32.500 -0.086 0.000 0.713 101 K HN 0.445 nan 8.250 nan 0.000 0.442 102 D N 0.516 120.883 120.400 -0.055 0.000 2.183 102 D HA -0.103 4.530 4.640 -0.011 0.000 0.203 102 D C 1.473 177.756 176.300 -0.030 0.000 0.969 102 D CA 0.970 54.951 54.000 -0.031 0.000 0.842 102 D CB 0.075 40.865 40.800 -0.016 0.000 0.957 102 D HN 0.403 nan 8.370 nan 0.000 0.484 103 E N 0.305 120.482 120.200 -0.040 0.000 2.347 103 E HA -0.012 4.331 4.350 -0.011 0.000 0.196 103 E C 2.181 178.769 176.600 -0.020 0.000 1.008 103 E CA -0.010 56.372 56.400 -0.030 0.000 0.852 103 E CB 0.114 29.794 29.700 -0.033 0.000 0.783 103 E HN 0.276 nan 8.360 nan 0.000 0.505 104 L N 0.544 121.744 121.223 -0.038 0.000 2.191 104 L HA -0.154 4.180 4.340 -0.011 0.000 0.212 104 L C 2.717 179.600 176.870 0.021 0.000 1.103 104 L CA 1.277 56.109 54.840 -0.014 0.000 0.769 104 L CB -0.326 41.707 42.059 -0.043 0.000 0.908 104 L HN 0.186 nan 8.230 nan 0.000 0.438 105 T N -1.071 113.487 114.554 0.007 0.000 3.043 105 T HA 0.068 4.411 4.350 -0.011 0.000 0.263 105 T C 1.093 175.802 174.700 0.014 0.000 1.094 105 T CA 0.541 62.649 62.100 0.014 0.000 1.127 105 T CB -0.157 68.713 68.868 0.003 0.000 0.905 105 T HN 0.353 nan 8.240 nan 0.000 0.490 106 G N 0.781 109.588 108.800 0.011 0.000 2.516 106 G HA2 0.459 4.412 3.960 -0.011 0.000 0.276 106 G HA3 0.459 4.412 3.960 -0.011 0.000 0.276 106 G C -0.562 174.355 174.900 0.028 0.000 1.390 106 G CA -0.898 44.207 45.100 0.009 0.000 1.050 106 G HN 0.505 nan 8.290 nan 0.000 0.519 107 R N -1.184 119.329 120.500 0.021 0.000 2.441 107 R HA 0.181 4.514 4.340 -0.011 0.000 0.284 107 R C 0.841 177.174 176.300 0.055 0.000 1.070 107 R CA -0.520 55.607 56.100 0.046 0.000 1.047 107 R CB 0.753 31.068 30.300 0.024 0.000 1.016 107 R HN 0.634 nan 8.270 nan 0.000 0.477 108 Y N 3.258 123.569 120.300 0.018 0.000 2.102 108 Y HA -0.301 4.243 4.550 -0.011 0.000 0.280 108 Y C 1.726 177.638 175.900 0.019 0.000 1.178 108 Y CA 1.823 59.938 58.100 0.025 0.000 1.146 108 Y CB -0.139 38.342 38.460 0.036 0.000 0.968 108 Y HN 0.697 nan 8.280 nan 0.000 0.504 109 I N 0.142 120.601 120.570 -0.184 0.000 2.530 109 I HA -0.273 3.890 4.170 -0.011 0.000 0.257 109 I C 0.905 176.876 176.117 -0.244 0.000 1.179 109 I CA 1.715 62.860 61.300 -0.257 0.000 1.440 109 I CB -0.326 37.644 38.000 -0.050 0.000 1.087 109 I HN 0.256 nan 8.210 nan 0.000 0.440 110 D N 0.819 121.115 120.400 -0.173 0.000 2.336 110 D HA 0.024 4.657 4.640 -0.011 0.000 0.229 110 D C 0.492 176.708 176.300 -0.141 0.000 1.061 110 D CA 0.271 54.197 54.000 -0.124 0.000 0.875 110 D CB -0.107 40.652 40.800 -0.068 0.000 0.904 110 D HN 0.235 nan 8.370 nan 0.000 0.525 111 T N 1.286 115.699 114.554 -0.236 0.000 2.867 111 T HA 0.112 4.455 4.350 -0.011 0.000 0.297 111 T C 0.834 175.470 174.700 -0.107 0.000 0.989 111 T CA -0.119 61.880 62.100 -0.170 0.000 1.159 111 T CB 0.656 69.379 68.868 -0.242 0.000 0.928 111 T HN 0.088 nan 8.240 nan 0.000 0.538 112 S N 2.329 118.005 115.700 -0.039 0.000 2.601 112 S HA 0.188 4.651 4.470 -0.011 0.000 0.271 112 S C 1.296 175.913 174.600 0.029 0.000 1.305 112 S CA -0.932 57.259 58.200 -0.015 0.000 1.022 112 S CB 1.219 64.420 63.200 0.002 0.000 0.940 112 S HN 0.838 nan 8.310 nan 0.000 0.525 113 E N 1.630 121.841 120.200 0.019 0.000 2.077 113 E HA -0.178 4.165 4.350 -0.011 0.000 0.193 113 E C 2.045 178.722 176.600 0.127 0.000 0.989 113 E CA 1.207 57.642 56.400 0.058 0.000 0.800 113 E CB -0.546 29.160 29.700 0.010 0.000 0.746 113 E HN 0.860 nan 8.360 nan 0.000 0.452 114 A N 1.175 124.045 122.820 0.083 0.000 1.933 114 A HA -0.223 4.090 4.320 -0.011 0.000 0.218 114 A C 1.999 179.647 177.584 0.106 0.000 1.175 114 A CA 1.721 53.809 52.037 0.085 0.000 0.628 114 A CB -0.736 18.298 19.000 0.056 0.000 0.814 114 A HN 0.358 nan 8.150 nan 0.000 0.444 115 N N -0.796 117.967 118.700 0.105 0.000 2.135 115 N HA -0.143 4.590 4.740 -0.011 0.000 0.186 115 N C 1.443 177.018 175.510 0.108 0.000 1.027 115 N CA 1.689 54.798 53.050 0.099 0.000 0.849 115 N CB -0.550 37.971 38.487 0.057 0.000 1.002 115 N HN 0.400 nan 8.380 nan 0.000 0.425 116 F N 1.272 121.231 119.950 0.015 0.000 2.025 116 F HA -0.239 4.282 4.527 -0.011 0.000 0.297 116 F C 2.232 178.056 175.800 0.040 0.000 1.132 116 F CA 2.255 60.272 58.000 0.028 0.000 1.191 116 F CB -1.051 37.960 39.000 0.017 0.000 0.963 116 F HN -0.001 nan 8.300 nan 0.000 0.481 117 T N 0.686 115.338 114.554 0.163 0.000 2.720 117 T HA -0.227 4.116 4.350 -0.011 0.000 0.268 117 T C 1.952 176.629 174.700 -0.038 0.000 1.037 117 T CA 1.612 63.741 62.100 0.048 0.000 1.144 117 T CB -0.525 68.431 68.868 0.147 0.000 0.864 117 T HN 0.396 nan 8.240 nan 0.000 0.444 118 N N 0.092 118.806 118.700 0.024 0.000 2.171 118 N HA -0.092 4.641 4.740 -0.011 0.000 0.184 118 N C 1.879 177.431 175.510 0.070 0.000 1.021 118 N CA 1.431 54.515 53.050 0.056 0.000 0.854 118 N CB -0.058 38.500 38.487 0.117 0.000 0.994 118 N HN 0.308 nan 8.380 nan 0.000 0.426 119 T N 1.829 116.407 114.554 0.039 0.000 2.684 119 T HA -0.128 4.215 4.350 -0.011 0.000 0.267 119 T C 2.030 176.692 174.700 -0.064 0.000 1.036 119 T CA 1.048 63.147 62.100 -0.001 0.000 1.148 119 T CB -0.072 68.741 68.868 -0.092 0.000 0.863 119 T HN 0.194 nan 8.240 nan 0.000 0.436 120 M N 0.419 119.896 119.600 -0.204 0.000 2.117 120 M HA 0.012 4.485 4.480 -0.011 0.000 0.262 120 M C 2.372 178.644 176.300 -0.046 0.000 1.065 120 M CA 1.177 56.353 55.300 -0.206 0.000 1.114 120 M CB -1.336 31.008 32.600 -0.426 0.000 1.361 120 M HN 0.228 nan 8.290 nan 0.000 0.408 121 L N 0.557 121.766 121.223 -0.024 0.000 2.017 121 L HA -0.112 4.221 4.340 -0.011 0.000 0.208 121 L C 2.160 179.099 176.870 0.116 0.000 1.073 121 L CA 1.786 56.656 54.840 0.051 0.000 0.745 121 L CB -0.584 41.479 42.059 0.007 0.000 0.894 121 L HN 0.192 nan 8.230 nan 0.000 0.432 122 I N -1.408 119.216 120.570 0.090 0.000 2.406 122 I HA -0.171 3.992 4.170 -0.011 0.000 0.249 122 I C 2.036 178.236 176.117 0.137 0.000 1.122 122 I CA 1.127 62.492 61.300 0.108 0.000 1.431 122 I CB -0.233 37.828 38.000 0.102 0.000 1.087 122 I HN 0.185 nan 8.210 nan 0.000 0.424 123 S N -0.404 115.366 115.700 0.116 0.000 2.458 123 S HA 0.054 4.517 4.470 -0.011 0.000 0.223 123 S C 1.699 176.389 174.600 0.150 0.000 1.019 123 S CA 0.411 58.689 58.200 0.130 0.000 0.937 123 S CB 0.457 63.697 63.200 0.066 0.000 0.788 123 S HN 0.173 nan 8.310 nan 0.000 0.511 124 V N -0.659 119.313 119.914 0.097 0.000 2.870 124 V HA 0.134 4.248 4.120 -0.011 0.000 0.232 124 V C 1.602 177.720 176.094 0.041 0.000 1.161 124 V CA 0.285 62.618 62.300 0.054 0.000 1.204 124 V CB -0.827 31.013 31.823 0.029 0.000 1.003 124 V HN 0.383 nan 8.190 nan 0.000 0.499 125 Y N 2.635 122.923 120.300 -0.020 0.000 2.193 125 Y HA -0.297 4.248 4.550 -0.010 0.000 0.285 125 Y C 2.822 178.715 175.900 -0.011 0.000 1.166 125 Y CA 1.847 59.934 58.100 -0.023 0.000 1.181 125 Y CB -0.321 38.128 38.460 -0.018 0.000 0.976 125 Y HN 0.412 nan 8.280 nan 0.000 0.520 126 S N -0.250 115.491 115.700 0.069 0.000 2.387 126 S HA -0.272 4.191 4.470 -0.011 0.000 0.230 126 S C 1.953 176.502 174.600 -0.085 0.000 1.035 126 S CA 1.513 59.755 58.200 0.070 0.000 1.014 126 S CB -1.157 62.197 63.200 0.256 0.000 0.836 126 S HN 0.480 nan 8.310 nan 0.000 0.466 127 L N 2.008 123.037 121.223 -0.324 0.000 2.093 127 L HA 0.029 4.363 4.340 -0.011 0.000 0.208 127 L C 2.393 179.055 176.870 -0.346 0.000 1.085 127 L CA 2.035 56.526 54.840 -0.581 0.000 0.755 127 L CB -1.276 40.281 42.059 -0.836 0.000 0.904 127 L HN 0.296 nan 8.230 nan 0.000 0.435 128 T N -0.236 114.088 114.554 -0.383 0.000 2.812 128 T HA -0.060 4.284 4.350 -0.011 0.000 0.264 128 T C 1.908 176.341 174.700 -0.445 0.000 1.042 128 T CA 1.150 63.015 62.100 -0.392 0.000 1.140 128 T CB -0.402 68.202 68.868 -0.441 0.000 0.870 128 T HN 0.506 nan 8.240 nan 0.000 0.445 129 A N 1.591 124.048 122.820 -0.604 0.000 1.877 129 A HA -0.053 4.260 4.320 -0.011 0.000 0.216 129 A C 2.644 180.105 177.584 -0.205 0.000 1.186 129 A CA 1.846 53.643 52.037 -0.401 0.000 0.620 129 A CB -0.995 17.833 19.000 -0.286 0.000 0.822 129 A HN 0.479 nan 8.150 nan 0.000 0.443 130 V N -2.908 116.930 119.914 -0.126 0.000 2.548 130 V HA -0.092 4.022 4.120 -0.011 0.000 0.249 130 V C 2.104 178.090 176.094 -0.180 0.000 1.055 130 V CA 2.334 64.614 62.300 -0.034 0.000 1.065 130 V CB -0.937 31.016 31.823 0.217 0.000 0.681 130 V HN 0.331 nan 8.190 nan 0.000 0.462 131 S N 0.391 115.997 115.700 -0.158 0.000 2.382 131 S HA -0.144 4.319 4.470 -0.011 0.000 0.228 131 S C 2.032 176.511 174.600 -0.201 0.000 1.027 131 S CA 1.897 60.007 58.200 -0.151 0.000 0.991 131 S CB -0.508 62.618 63.200 -0.123 0.000 0.823 131 S HN 0.731 nan 8.310 nan 0.000 0.469 132 R N 1.014 121.383 120.500 -0.219 0.000 2.083 132 R HA -0.080 4.253 4.340 -0.011 0.000 0.237 132 R C 2.234 178.374 176.300 -0.267 0.000 1.137 132 R CA 1.389 57.371 56.100 -0.196 0.000 0.951 132 R CB -0.061 30.143 30.300 -0.161 0.000 0.851 132 R HN 0.110 nan 8.270 nan 0.000 0.434 133 R N 0.006 120.240 120.500 -0.443 0.000 2.092 133 R HA 0.049 4.382 4.340 -0.011 0.000 0.231 133 R C 2.131 177.967 176.300 -0.772 0.000 1.119 133 R CA 1.451 57.146 56.100 -0.675 0.000 0.970 133 R CB -0.527 29.116 30.300 -1.096 0.000 0.864 133 R HN 0.347 nan 8.270 nan 0.000 0.440 134 A N 0.624 122.982 122.820 -0.769 0.000 1.969 134 A HA -0.179 4.134 4.320 -0.011 0.000 0.218 134 A C 2.040 179.555 177.584 -0.115 0.000 1.169 134 A CA 1.413 53.263 52.037 -0.313 0.000 0.635 134 A CB -0.442 18.527 19.000 -0.050 0.000 0.810 134 A HN 0.440 nan 8.150 nan 0.000 0.445 135 E N 0.331 120.450 120.200 -0.135 0.000 2.070 135 E HA -0.284 4.059 4.350 -0.011 0.000 0.197 135 E C 1.767 178.339 176.600 -0.047 0.000 1.004 135 E CA 1.810 58.167 56.400 -0.071 0.000 0.805 135 E CB -0.127 29.527 29.700 -0.076 0.000 0.744 135 E HN 0.649 nan 8.360 nan 0.000 0.451 136 K N -0.343 120.015 120.400 -0.069 0.000 2.209 136 K HA -0.117 4.196 4.320 -0.011 0.000 0.204 136 K C 1.711 178.316 176.600 0.009 0.000 1.048 136 K CA 0.707 56.975 56.287 -0.031 0.000 0.940 136 K CB 0.076 32.550 32.500 -0.043 0.000 0.729 136 K HN 0.118 nan 8.250 nan 0.000 0.451 137 L N -0.147 121.095 121.223 0.032 0.000 2.567 137 L HA 0.153 4.486 4.340 -0.011 0.000 0.225 137 L C 0.885 177.795 176.870 0.066 0.000 1.119 137 L CA 1.059 55.948 54.840 0.083 0.000 0.871 137 L CB 0.135 42.296 42.059 0.170 0.000 1.036 137 L HN 0.119 nan 8.230 nan 0.000 0.459 138 M N -1.360 118.265 119.600 0.042 0.000 2.959 138 M HA 0.263 4.736 4.480 -0.011 0.000 0.337 138 M C 1.551 177.864 176.300 0.020 0.000 1.220 138 M CA -0.220 55.102 55.300 0.036 0.000 0.893 138 M CB 0.524 33.148 32.600 0.039 0.000 1.322 138 M HN 0.120 nan 8.290 nan 0.000 0.519 139 A N 0.187 123.017 122.820 0.017 0.000 1.940 139 A HA -0.146 4.168 4.320 -0.011 0.000 0.219 139 A C 1.371 178.960 177.584 0.009 0.000 1.176 139 A CA 1.665 53.708 52.037 0.010 0.000 0.631 139 A CB -0.256 18.750 19.000 0.010 0.000 0.814 139 A HN 0.447 nan 8.150 nan 0.000 0.446 140 D N -0.443 119.963 120.400 0.010 0.000 2.324 140 D HA 0.376 5.010 4.640 -0.011 0.000 0.235 140 D C 1.145 177.451 176.300 0.010 0.000 1.095 140 D CA 1.202 55.207 54.000 0.007 0.000 0.871 140 D CB -0.385 40.418 40.800 0.004 0.000 0.906 140 D HN 0.680 nan 8.370 nan 0.000 0.522 141 G N -0.881 107.928 108.800 0.014 0.000 2.760 141 G HA2 0.276 4.230 3.960 -0.011 0.000 0.246 141 G HA3 0.276 4.230 3.960 -0.011 0.000 0.246 141 G C 0.215 175.135 174.900 0.033 0.000 1.359 141 G CA -0.435 44.676 45.100 0.019 0.000 0.861 141 G HN 0.780 nan 8.290 nan 0.000 0.541 142 G N -2.138 106.687 108.800 0.042 0.000 2.333 142 G HA2 0.674 4.627 3.960 -0.011 0.000 0.288 142 G HA3 0.674 4.627 3.960 -0.011 0.000 0.288 142 G C -0.747 174.200 174.900 0.079 0.000 1.286 142 G CA 0.733 45.877 45.100 0.074 0.000 0.865 142 G HN 2.114 nan 8.290 nan 0.000 0.506 143 S N -0.568 115.210 115.700 0.130 0.000 2.594 143 S HA 0.722 5.185 4.470 -0.011 0.000 0.296 143 S C -0.615 174.071 174.600 0.144 0.000 1.124 143 S CA -0.628 57.637 58.200 0.109 0.000 1.011 143 S CB 0.573 63.823 63.200 0.084 0.000 1.016 143 S HN 0.570 nan 8.310 nan 0.000 0.485 144 I N 4.664 125.282 120.570 0.078 0.000 2.378 144 I HA 0.495 4.658 4.170 -0.011 0.000 0.291 144 I C -0.970 175.156 176.117 0.015 0.000 0.992 144 I CA -0.860 60.486 61.300 0.077 0.000 1.154 144 I CB 1.689 39.713 38.000 0.040 0.000 1.315 144 I HN 0.398 nan 8.210 nan 0.000 0.448 145 L N 6.359 127.612 121.223 0.049 0.000 2.385 145 L HA 0.650 4.983 4.340 -0.011 0.000 0.273 145 L C -0.365 176.536 176.870 0.052 0.000 0.990 145 L CA 0.232 55.062 54.840 -0.016 0.000 0.821 145 L CB 1.999 44.066 42.059 0.013 0.000 1.279 145 L HN 0.611 nan 8.230 nan 0.000 0.412 146 T N 4.163 118.725 114.554 0.013 0.000 2.858 146 T HA 0.756 5.099 4.350 -0.011 0.000 0.285 146 T C -1.327 173.419 174.700 0.078 0.000 1.052 146 T CA -0.555 61.617 62.100 0.119 0.000 1.009 146 T CB 0.936 69.878 68.868 0.122 0.000 1.241 146 T HN 0.511 nan 8.240 nan 0.000 0.542 147 L N 1.578 122.878 121.223 0.130 0.000 2.386 147 L HA 0.687 5.021 4.340 -0.011 0.000 0.271 147 L C -0.023 176.931 176.870 0.141 0.000 0.993 147 L CA -0.720 54.189 54.840 0.114 0.000 0.819 147 L CB 2.220 44.344 42.059 0.109 0.000 1.294 147 L HN 0.686 nan 8.230 nan 0.000 0.414 148 T N 0.514 115.157 114.554 0.149 0.000 2.669 148 T HA 0.657 5.000 4.350 -0.011 0.000 0.283 148 T C -2.086 172.788 174.700 0.290 0.000 1.019 148 T CA -0.326 61.895 62.100 0.202 0.000 1.039 148 T CB 1.717 70.669 68.868 0.140 0.000 1.374 148 T HN 0.431 nan 8.240 nan 0.000 0.523 149 Y N 0.157 120.537 120.300 0.134 0.000 2.552 149 Y HA 0.415 4.957 4.550 -0.012 0.000 0.337 149 Y C -0.142 175.839 175.900 0.136 0.000 1.094 149 Y CA -1.336 56.824 58.100 0.099 0.000 1.028 149 Y CB 1.015 39.456 38.460 -0.031 0.000 1.321 149 Y HN 0.713 nan 8.280 nan 0.000 0.456 150 Y N 3.524 123.473 120.300 -0.584 0.000 2.365 150 Y HA -0.073 4.470 4.550 -0.011 0.000 0.287 150 Y C 2.008 177.649 175.900 -0.432 0.000 1.162 150 Y CA 2.300 60.158 58.100 -0.403 0.000 1.260 150 Y CB -0.468 37.801 38.460 -0.318 0.000 0.976 150 Y HN 0.893 nan 8.280 nan 0.000 0.548 151 G N -0.520 107.820 108.800 -0.767 0.000 2.499 151 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.221 151 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.221 151 G C 1.777 176.654 174.900 -0.038 0.000 1.109 151 G CA 0.854 45.760 45.100 -0.323 0.000 0.749 151 G HN 0.575 nan 8.290 nan 0.000 0.568 152 A N 0.090 122.907 122.820 -0.004 0.000 2.067 152 A HA 0.173 4.486 4.320 -0.011 0.000 0.217 152 A C 2.108 179.657 177.584 -0.059 0.000 1.156 152 A CA 1.593 53.653 52.037 0.039 0.000 0.683 152 A CB -0.050 19.008 19.000 0.097 0.000 0.808 152 A HN 0.473 nan 8.150 nan 0.000 0.455 153 E N -0.913 119.171 120.200 -0.193 0.000 2.175 153 E HA 0.088 4.431 4.350 -0.011 0.000 0.195 153 E C -0.061 176.344 176.600 -0.325 0.000 0.934 153 E CA 0.311 56.572 56.400 -0.232 0.000 0.870 153 E CB 0.251 29.798 29.700 -0.255 0.000 0.838 153 E HN 0.153 nan 8.360 nan 0.000 0.474 154 K N 1.151 121.224 120.400 -0.544 0.000 2.281 154 K HA 0.384 4.697 4.320 -0.011 0.000 0.242 154 K C -0.534 175.918 176.600 -0.247 0.000 0.971 154 K CA -0.899 55.152 56.287 -0.392 0.000 0.834 154 K CB 2.377 34.578 32.500 -0.499 0.000 1.181 154 K HN -0.143 nan 8.250 nan 0.000 0.435 155 V N 3.589 123.425 119.914 -0.131 0.000 2.485 155 V HA 0.065 4.179 4.120 -0.011 0.000 0.287 155 V C 0.388 176.458 176.094 -0.039 0.000 1.022 155 V CA 0.371 62.633 62.300 -0.062 0.000 1.067 155 V CB -0.095 31.707 31.823 -0.036 0.000 0.967 155 V HN 0.528 nan 8.190 nan 0.000 0.479 156 M N 6.732 126.335 119.600 0.006 0.000 2.644 156 M HA 0.567 5.040 4.480 -0.011 0.000 0.304 156 M C -2.577 173.783 176.300 0.101 0.000 1.215 156 M CA -2.218 53.103 55.300 0.035 0.000 0.871 156 M CB 1.945 34.552 32.600 0.012 0.000 1.740 156 M HN 0.310 nan 8.290 nan 0.000 0.464 157 P HA 0.271 nan 4.420 nan 0.000 0.274 157 P C -0.813 176.590 177.300 0.170 0.000 1.237 157 P CA -0.034 63.120 63.100 0.090 0.000 0.793 157 P CB 0.119 31.836 31.700 0.029 0.000 0.977 158 N N -1.275 117.515 118.700 0.151 0.000 2.716 158 N HA -0.276 4.457 4.740 -0.011 0.000 0.250 158 N C -0.336 175.340 175.510 0.277 0.000 1.033 158 N CA 0.479 53.628 53.050 0.166 0.000 0.727 158 N CB -1.523 37.050 38.487 0.145 0.000 0.950 158 N HN 0.491 nan 8.380 nan 0.000 0.541 159 Y N -0.561 119.790 120.300 0.086 0.000 2.619 159 Y HA 0.106 4.649 4.550 -0.012 0.000 0.273 159 Y C 1.288 177.244 175.900 0.093 0.000 1.175 159 Y CA 0.577 58.736 58.100 0.098 0.000 1.157 159 Y CB 0.331 38.899 38.460 0.179 0.000 1.329 159 Y HN 0.085 nan 8.280 nan 0.000 0.503 160 N N 0.011 118.824 118.700 0.188 0.000 1.154 160 N HA -0.340 4.393 4.740 -0.011 0.000 0.135 160 N C 1.292 176.893 175.510 0.152 0.000 0.562 160 N CA 2.246 55.418 53.050 0.204 0.000 0.947 160 N CB -1.493 37.137 38.487 0.238 0.000 1.354 160 N HN 0.253 nan 8.380 nan 0.000 0.505 161 V N 0.596 120.660 119.914 0.250 0.000 2.970 161 V HA -0.059 4.054 4.120 -0.011 0.000 0.260 161 V C 2.290 178.371 176.094 -0.023 0.000 1.100 161 V CA 2.029 64.476 62.300 0.246 0.000 1.122 161 V CB -0.336 31.658 31.823 0.286 0.000 0.721 161 V HN 0.465 nan 8.190 nan 0.000 0.483 162 M N 0.670 120.125 119.600 -0.242 0.000 2.296 162 M HA 0.093 4.566 4.480 -0.011 0.000 0.265 162 M C 1.881 177.999 176.300 -0.304 0.000 1.064 162 M CA 1.893 56.910 55.300 -0.471 0.000 1.109 162 M CB -0.988 31.011 32.600 -1.003 0.000 1.396 162 M HN 0.296 nan 8.290 nan 0.000 0.430 163 G N -1.011 107.743 108.800 -0.076 0.000 2.404 163 G HA2 -0.132 3.821 3.960 -0.011 0.000 0.215 163 G HA3 -0.132 3.821 3.960 -0.011 0.000 0.215 163 G C 1.410 176.361 174.900 0.085 0.000 1.174 163 G CA 1.020 46.279 45.100 0.265 0.000 0.780 163 G HN 0.375 nan 8.290 nan 0.000 0.537 164 V N 1.602 121.512 119.914 -0.007 0.000 2.332 164 V HA -0.155 3.958 4.120 -0.011 0.000 0.248 164 V C 3.304 179.419 176.094 0.034 0.000 1.055 164 V CA 2.082 64.384 62.300 0.003 0.000 1.038 164 V CB -0.836 31.015 31.823 0.047 0.000 0.651 164 V HN 0.483 nan 8.190 nan 0.000 0.450 165 A N -0.445 122.378 122.820 0.005 0.000 1.873 165 A HA -0.155 4.159 4.320 -0.011 0.000 0.215 165 A C 2.268 179.873 177.584 0.035 0.000 1.186 165 A CA 1.425 53.450 52.037 -0.019 0.000 0.616 165 A CB -0.399 18.559 19.000 -0.070 0.000 0.823 165 A HN 0.382 nan 8.150 nan 0.000 0.442 166 K N 0.196 120.648 120.400 0.086 0.000 2.147 166 K HA -0.032 4.281 4.320 -0.011 0.000 0.205 166 K C 2.192 178.854 176.600 0.102 0.000 1.049 166 K CA 1.250 57.619 56.287 0.138 0.000 0.936 166 K CB -0.864 31.796 32.500 0.268 0.000 0.722 166 K HN 0.461 nan 8.250 nan 0.000 0.446 167 A N 1.571 124.441 122.820 0.083 0.000 1.883 167 A HA -0.134 4.180 4.320 -0.011 0.000 0.217 167 A C 2.453 180.071 177.584 0.057 0.000 1.186 167 A CA 2.305 54.378 52.037 0.060 0.000 0.624 167 A CB -0.738 18.286 19.000 0.040 0.000 0.822 167 A HN 0.297 nan 8.150 nan 0.000 0.444 168 A N -0.682 122.168 122.820 0.050 0.000 1.908 168 A HA -0.065 4.248 4.320 -0.011 0.000 0.218 168 A C 2.158 179.765 177.584 0.039 0.000 1.181 168 A CA 1.809 53.871 52.037 0.042 0.000 0.627 168 A CB -0.646 18.371 19.000 0.029 0.000 0.818 168 A HN 0.704 nan 8.150 nan 0.000 0.445 169 L N 0.152 121.400 121.223 0.041 0.000 2.017 169 L HA -0.170 4.163 4.340 -0.011 0.000 0.208 169 L C 2.232 179.123 176.870 0.034 0.000 1.073 169 L CA 2.463 57.323 54.840 0.032 0.000 0.745 169 L CB -0.647 41.446 42.059 0.056 0.000 0.894 169 L HN 0.530 nan 8.230 nan 0.000 0.432 170 E N -0.475 119.754 120.200 0.049 0.000 2.077 170 E HA -0.233 4.110 4.350 -0.011 0.000 0.193 170 E C 2.156 178.792 176.600 0.059 0.000 0.989 170 E CA 1.135 57.561 56.400 0.044 0.000 0.800 170 E CB -0.339 29.390 29.700 0.048 0.000 0.746 170 E HN 0.665 nan 8.360 nan 0.000 0.452 171 A N 1.506 124.376 122.820 0.082 0.000 1.933 171 A HA -0.211 4.102 4.320 -0.011 0.000 0.218 171 A C 2.347 180.052 177.584 0.201 0.000 1.175 171 A CA 1.941 54.065 52.037 0.145 0.000 0.628 171 A CB -0.628 18.457 19.000 0.141 0.000 0.814 171 A HN 0.338 nan 8.150 nan 0.000 0.444 172 S N -0.455 115.310 115.700 0.107 0.000 2.402 172 S HA -0.103 4.360 4.470 -0.011 0.000 0.229 172 S C 1.740 176.384 174.600 0.072 0.000 1.021 172 S CA 1.301 59.551 58.200 0.083 0.000 0.974 172 S CB -0.850 62.349 63.200 -0.001 0.000 0.800 172 S HN 0.236 nan 8.310 nan 0.000 0.484 173 V N 2.365 122.298 119.914 0.032 0.000 2.332 173 V HA -0.211 3.902 4.120 -0.011 0.000 0.248 173 V C 2.703 178.804 176.094 0.011 0.000 1.055 173 V CA 2.255 64.553 62.300 -0.004 0.000 1.038 173 V CB -0.713 31.093 31.823 -0.028 0.000 0.651 173 V HN 0.547 nan 8.190 nan 0.000 0.450 174 K N -1.238 119.182 120.400 0.034 0.000 2.025 174 K HA -0.162 4.151 4.320 -0.011 0.000 0.207 174 K C 2.149 178.709 176.600 -0.067 0.000 1.049 174 K CA 1.844 58.114 56.287 -0.028 0.000 0.933 174 K CB -0.354 32.114 32.500 -0.054 0.000 0.714 174 K HN 0.458 nan 8.250 nan 0.000 0.438 175 Y N 1.281 121.571 120.300 -0.018 0.000 2.163 175 Y HA -0.146 4.397 4.550 -0.011 0.000 0.288 175 Y C 2.147 178.031 175.900 -0.027 0.000 1.136 175 Y CA 1.037 59.127 58.100 -0.017 0.000 1.147 175 Y CB -0.239 38.214 38.460 -0.012 0.000 0.987 175 Y HN -0.052 nan 8.280 nan 0.000 0.509 176 L N -0.847 120.443 121.223 0.111 0.000 2.042 176 L HA -0.297 4.036 4.340 -0.011 0.000 0.210 176 L C 2.656 179.527 176.870 0.003 0.000 1.076 176 L CA 1.220 56.078 54.840 0.029 0.000 0.749 176 L CB -0.827 41.223 42.059 -0.014 0.000 0.893 176 L HN 0.251 nan 8.230 nan 0.000 0.432 177 A N -0.611 122.204 122.820 -0.009 0.000 1.933 177 A HA -0.135 4.178 4.320 -0.011 0.000 0.218 177 A C 2.321 179.890 177.584 -0.026 0.000 1.175 177 A CA 1.633 53.657 52.037 -0.023 0.000 0.628 177 A CB -0.709 18.272 19.000 -0.031 0.000 0.814 177 A HN 0.210 nan 8.150 nan 0.000 0.444 178 V N 0.569 120.460 119.914 -0.038 0.000 2.358 178 V HA -0.220 3.893 4.120 -0.011 0.000 0.246 178 V C 2.117 178.202 176.094 -0.014 0.000 1.047 178 V CA 2.259 64.534 62.300 -0.042 0.000 1.035 178 V CB -0.727 31.047 31.823 -0.082 0.000 0.658 178 V HN 0.498 nan 8.190 nan 0.000 0.452 179 D N 0.003 120.405 120.400 0.004 0.000 2.144 179 D HA -0.078 4.555 4.640 -0.011 0.000 0.200 179 D C 1.906 178.204 176.300 -0.004 0.000 0.978 179 D CA 1.285 55.290 54.000 0.007 0.000 0.833 179 D CB -0.003 40.806 40.800 0.015 0.000 0.961 179 D HN 0.368 nan 8.370 nan 0.000 0.470 180 L N -0.320 120.898 121.223 -0.009 0.000 2.590 180 L HA 0.241 4.574 4.340 -0.011 0.000 0.227 180 L C 2.356 179.221 176.870 -0.008 0.000 1.099 180 L CA 0.178 55.012 54.840 -0.011 0.000 0.872 180 L CB 0.024 42.074 42.059 -0.015 0.000 1.088 180 L HN -0.023 nan 8.230 nan 0.000 0.479 181 G N 1.796 110.590 108.800 -0.010 0.000 2.446 181 G HA2 -0.193 3.760 3.960 -0.011 0.000 0.217 181 G HA3 -0.193 3.760 3.960 -0.011 0.000 0.217 181 G C -0.644 174.253 174.900 -0.006 0.000 1.168 181 G CA 0.750 45.844 45.100 -0.009 0.000 0.771 181 G HN 0.287 nan 8.290 nan 0.000 0.551 182 P HA -0.064 nan 4.420 nan 0.000 0.219 182 P C 1.342 178.640 177.300 -0.003 0.000 1.146 182 P CA 1.013 64.110 63.100 -0.005 0.000 0.808 182 P CB 0.018 31.715 31.700 -0.005 0.000 0.779 183 Q N -1.324 118.474 119.800 -0.003 0.000 2.247 183 Q HA 0.116 4.450 4.340 -0.011 0.000 0.205 183 Q C 0.077 176.077 176.000 0.001 0.000 0.896 183 Q CA -0.175 55.627 55.803 -0.002 0.000 0.950 183 Q CB -0.601 28.136 28.738 -0.003 0.000 1.054 183 Q HN 0.053 nan 8.270 nan 0.000 0.482 184 N N 0.512 119.212 118.700 -0.000 0.000 2.725 184 N HA -0.191 4.543 4.740 -0.011 0.000 0.249 184 N C -1.342 174.172 175.510 0.006 0.000 1.103 184 N CA 0.618 53.669 53.050 0.002 0.000 0.707 184 N CB -1.041 37.447 38.487 0.002 0.000 1.043 184 N HN 0.364 nan 8.380 nan 0.000 0.553 185 I N 1.075 121.649 120.570 0.006 0.000 2.321 185 I HA 0.271 4.434 4.170 -0.011 0.000 0.291 185 I C 0.764 176.885 176.117 0.007 0.000 0.998 185 I CA -0.602 60.705 61.300 0.012 0.000 1.227 185 I CB 1.219 39.224 38.000 0.009 0.000 1.368 185 I HN -0.070 nan 8.210 nan 0.000 0.466 186 R N 4.904 125.412 120.500 0.013 0.000 2.486 186 R HA 0.748 5.081 4.340 -0.011 0.000 0.286 186 R C -1.151 175.146 176.300 -0.006 0.000 0.999 186 R CA -0.789 55.315 56.100 0.006 0.000 0.993 186 R CB 2.002 32.312 30.300 0.016 0.000 1.084 186 R HN 0.341 nan 8.270 nan 0.000 0.487 187 V N 2.645 122.541 119.914 -0.030 0.000 2.569 187 V HA 0.420 4.533 4.120 -0.011 0.000 0.301 187 V C -0.587 175.438 176.094 -0.114 0.000 1.044 187 V CA -0.968 61.295 62.300 -0.060 0.000 0.874 187 V CB 1.677 33.471 31.823 -0.049 0.000 1.002 187 V HN 0.795 nan 8.190 nan 0.000 0.424 188 N N 1.946 120.518 118.700 -0.214 0.000 2.525 188 N HA 0.857 5.590 4.740 -0.011 0.000 0.270 188 N C -0.963 174.324 175.510 -0.372 0.000 1.321 188 N CA -0.466 52.351 53.050 -0.387 0.000 0.797 188 N CB 2.801 40.764 38.487 -0.874 0.000 1.529 188 N HN 0.830 nan 8.380 nan 0.000 0.491 189 A N 0.817 123.425 122.820 -0.353 0.000 2.393 189 A HA 0.687 5.001 4.320 -0.011 0.000 0.306 189 A C -0.735 176.746 177.584 -0.172 0.000 1.050 189 A CA -0.559 51.361 52.037 -0.196 0.000 0.724 189 A CB 0.712 19.663 19.000 -0.081 0.000 1.248 189 A HN 0.577 nan 8.150 nan 0.000 0.424 190 I N 1.783 122.319 120.570 -0.057 0.000 2.315 190 I HA 0.224 4.387 4.170 -0.011 0.000 0.291 190 I C 0.723 176.875 176.117 0.057 0.000 1.006 190 I CA -0.115 61.226 61.300 0.069 0.000 1.265 190 I CB 1.848 39.939 38.000 0.150 0.000 1.387 190 I HN 0.556 nan 8.210 nan 0.000 0.475 191 S N 6.216 121.918 115.700 0.004 0.000 2.473 191 S HA 0.549 5.012 4.470 -0.011 0.000 0.312 191 S C 0.129 174.816 174.600 0.144 0.000 1.087 191 S CA -0.687 57.550 58.200 0.061 0.000 1.077 191 S CB -0.103 63.066 63.200 -0.052 0.000 1.065 191 S HN 0.645 nan 8.310 nan 0.000 0.510 192 A N 4.067 127.005 122.820 0.196 0.000 2.316 192 A HA 0.727 5.040 4.320 -0.011 0.000 0.284 192 A C 0.878 178.623 177.584 0.269 0.000 1.115 192 A CA -0.250 51.903 52.037 0.193 0.000 0.812 192 A CB 0.287 19.386 19.000 0.164 0.000 1.064 192 A HN 0.857 nan 8.150 nan 0.000 0.489 193 G N 0.688 109.613 108.800 0.208 0.000 2.616 193 G HA2 0.528 4.481 3.960 -0.011 0.000 0.268 193 G HA3 0.528 4.481 3.960 -0.011 0.000 0.268 193 G C -2.639 172.368 174.900 0.179 0.000 1.213 193 G CA -1.222 44.005 45.100 0.212 0.000 0.926 193 G HN 0.572 nan 8.290 nan 0.000 0.523 194 P HA 0.270 nan 4.420 nan 0.000 0.271 194 P C -0.537 176.826 177.300 0.105 0.000 1.218 194 P CA 0.041 63.198 63.100 0.096 0.000 0.780 194 P CB 0.914 32.560 31.700 -0.089 0.000 0.901 195 I N 1.614 122.322 120.570 0.229 0.000 2.406 195 I HA 0.292 4.456 4.170 -0.011 0.000 0.290 195 I C 0.784 177.059 176.117 0.263 0.000 0.999 195 I CA -1.137 60.273 61.300 0.182 0.000 1.124 195 I CB 1.692 39.781 38.000 0.148 0.000 1.289 195 I HN 0.224 nan 8.210 nan 0.000 0.441 196 K N 3.976 124.471 120.400 0.159 0.000 2.451 196 K HA 0.125 4.438 4.320 -0.011 0.000 0.280 196 K C -0.229 176.471 176.600 0.167 0.000 1.020 196 K CA 0.305 56.696 56.287 0.174 0.000 1.008 196 K CB 0.739 33.291 32.500 0.086 0.000 0.917 196 K HN 0.633 nan 8.250 nan 0.000 0.478 197 T N 3.506 118.168 114.554 0.181 0.000 2.888 197 T HA 0.295 4.638 4.350 -0.011 0.000 0.284 197 T C 0.883 175.627 174.700 0.074 0.000 1.017 197 T CA -0.913 61.245 62.100 0.097 0.000 1.022 197 T CB 0.859 69.753 68.868 0.044 0.000 1.013 197 T HN 0.445 nan 8.240 nan 0.000 0.465 198 L N 3.342 124.594 121.223 0.048 0.000 2.270 198 L HA 0.412 4.745 4.340 -0.011 0.000 0.210 198 L C 1.903 178.786 176.870 0.022 0.000 1.104 198 L CA 0.856 55.717 54.840 0.036 0.000 0.804 198 L CB -1.563 40.514 42.059 0.030 0.000 0.937 198 L HN 0.809 nan 8.230 nan 0.000 0.450 199 A N -0.067 122.758 122.820 0.008 0.000 2.364 199 A HA 0.499 4.813 4.320 -0.011 0.000 0.258 199 A C 0.765 178.348 177.584 -0.003 0.000 1.131 199 A CA 0.149 52.182 52.037 -0.007 0.000 0.800 199 A CB -0.392 18.593 19.000 -0.025 0.000 1.086 199 A HN 0.282 nan 8.150 nan 0.000 0.508 200 A N -0.892 121.921 122.820 -0.011 0.000 2.520 200 A HA 0.526 4.839 4.320 -0.011 0.000 0.235 200 A C 0.829 178.407 177.584 -0.010 0.000 1.065 200 A CA 0.626 52.659 52.037 -0.007 0.000 0.764 200 A CB -0.843 18.150 19.000 -0.012 0.000 1.002 200 A HN 1.984 nan 8.150 nan 0.000 0.502 205 D N -0.093 120.373 120.400 0.110 0.000 2.738 205 D HA 0.289 4.922 4.640 -0.011 0.000 0.246 205 D C 1.057 177.467 176.300 0.183 0.000 1.270 205 D CA -0.406 53.660 54.000 0.109 0.000 0.833 205 D CB 0.139 40.962 40.800 0.040 0.000 1.040 205 D HN 0.199 nan 8.370 nan 0.000 0.487 206 F N 1.563 121.537 119.950 0.040 0.000 2.146 206 F HA -0.121 4.399 4.527 -0.012 0.000 0.298 206 F C 2.573 178.399 175.800 0.044 0.000 1.096 206 F CA 1.484 59.502 58.000 0.031 0.000 1.275 206 F CB -0.123 38.882 39.000 0.009 0.000 1.008 206 F HN 0.102 nan 8.300 nan 0.000 0.480 207 R N -0.393 120.163 120.500 0.094 0.000 2.103 207 R HA -0.262 4.071 4.340 -0.011 0.000 0.242 207 R C 2.156 178.431 176.300 -0.043 0.000 1.142 207 R CA 2.148 58.249 56.100 0.001 0.000 0.960 207 R CB -2.464 27.878 30.300 0.071 0.000 0.858 207 R HN 0.583 nan 8.270 nan 0.000 0.439 208 Y N 0.729 120.976 120.300 -0.088 0.000 2.181 208 Y HA -0.073 4.470 4.550 -0.011 0.000 0.288 208 Y C 2.281 178.121 175.900 -0.101 0.000 1.146 208 Y CA 1.811 59.864 58.100 -0.078 0.000 1.164 208 Y CB -0.111 38.321 38.460 -0.048 0.000 0.982 208 Y HN 0.227 nan 8.280 nan 0.000 0.515 209 I N -0.693 119.842 120.570 -0.058 0.000 2.179 209 I HA -0.354 3.809 4.170 -0.011 0.000 0.242 209 I C 2.266 178.212 176.117 -0.286 0.000 1.088 209 I CA 1.344 62.540 61.300 -0.174 0.000 1.357 209 I CB -0.518 37.367 38.000 -0.191 0.000 1.051 209 I HN 0.241 nan 8.210 nan 0.000 0.409 210 L N 1.068 122.023 121.223 -0.447 0.000 1.989 210 L HA -0.269 4.064 4.340 -0.011 0.000 0.211 210 L C 3.170 179.877 176.870 -0.273 0.000 1.071 210 L CA 2.122 56.731 54.840 -0.385 0.000 0.749 210 L CB -0.978 40.837 42.059 -0.408 0.000 0.890 210 L HN 0.235 nan 8.230 nan 0.000 0.431 211 K N -0.502 119.707 120.400 -0.318 0.000 2.103 211 K HA -0.271 4.042 4.320 -0.011 0.000 0.207 211 K C 1.821 178.070 176.600 -0.585 0.000 1.048 211 K CA 1.718 57.705 56.287 -0.500 0.000 0.930 211 K CB -1.641 30.501 32.500 -0.597 0.000 0.716 211 K HN 0.588 nan 8.250 nan 0.000 0.444 212 W N 1.721 122.662 121.300 -0.598 0.000 2.358 212 W HA -0.159 4.494 4.660 -0.012 0.000 0.303 212 W C 1.660 178.019 176.519 -0.266 0.000 1.208 212 W CA 1.656 58.729 57.345 -0.453 0.000 1.274 212 W CB -0.190 29.021 29.460 -0.416 0.000 1.138 212 W HN 0.471 nan 8.180 nan 0.000 0.515 213 N N 0.532 119.165 118.700 -0.113 0.000 2.084 213 N HA -0.236 4.497 4.740 -0.011 0.000 0.190 213 N C 1.685 177.152 175.510 -0.070 0.000 1.030 213 N CA 1.724 54.677 53.050 -0.161 0.000 0.849 213 N CB -0.605 37.757 38.487 -0.208 0.000 1.012 213 N HN 0.318 nan 8.380 nan 0.000 0.423 214 E N 0.301 120.462 120.200 -0.066 0.000 2.097 214 E HA -0.196 4.147 4.350 -0.011 0.000 0.196 214 E C 1.334 178.035 176.600 0.168 0.000 1.000 214 E CA 1.322 57.754 56.400 0.053 0.000 0.804 214 E CB -0.036 29.716 29.700 0.086 0.000 0.740 214 E HN 0.541 nan 8.360 nan 0.000 0.454 215 Y N -1.032 119.142 120.300 -0.210 0.000 2.490 215 Y HA 0.090 4.633 4.550 -0.012 0.000 0.285 215 Y C 1.957 177.694 175.900 -0.272 0.000 1.117 215 Y CA -0.088 57.864 58.100 -0.246 0.000 1.262 215 Y CB 0.407 38.677 38.460 -0.316 0.000 1.043 215 Y HN 0.094 nan 8.280 nan 0.000 0.553 216 N N 0.023 118.641 118.700 -0.137 0.000 2.397 216 N HA 0.129 4.862 4.740 -0.011 0.000 0.190 216 N C 0.474 175.982 175.510 -0.002 0.000 1.099 216 N CA 0.187 53.148 53.050 -0.149 0.000 0.876 216 N CB 0.391 38.691 38.487 -0.313 0.000 1.143 216 N HN -0.031 nan 8.380 nan 0.000 0.468 217 A N 2.653 125.531 122.820 0.097 0.000 2.520 217 A HA 0.211 4.524 4.320 -0.011 0.000 0.245 217 A C -1.268 176.310 177.584 -0.011 0.000 1.072 217 A CA -0.814 51.285 52.037 0.104 0.000 0.761 217 A CB 0.234 19.312 19.000 0.131 0.000 1.004 217 A HN -0.046 nan 8.150 nan 0.000 0.499 218 P HA -0.221 nan 4.420 nan 0.000 0.219 218 P C 0.958 178.229 177.300 -0.047 0.000 1.158 218 P CA 1.484 64.541 63.100 -0.072 0.000 0.895 218 P CB -0.006 31.637 31.700 -0.095 0.000 0.792 219 L N -2.213 118.993 121.223 -0.028 0.000 2.591 219 L HA 0.146 4.479 4.340 -0.011 0.000 0.228 219 L C 0.467 177.327 176.870 -0.017 0.000 1.133 219 L CA -0.018 54.809 54.840 -0.021 0.000 0.880 219 L CB -0.396 41.658 42.059 -0.009 0.000 1.033 219 L HN -0.049 nan 8.230 nan 0.000 0.450 220 R N 1.198 121.688 120.500 -0.017 0.000 3.641 220 R HA -0.168 4.165 4.340 -0.011 0.000 0.286 220 R C -0.198 176.104 176.300 0.003 0.000 1.153 220 R CA 0.769 56.859 56.100 -0.017 0.000 0.775 220 R CB -2.182 28.091 30.300 -0.045 0.000 1.215 220 R HN 0.675 nan 8.270 nan 0.000 0.474 221 R N -2.524 117.982 120.500 0.010 0.000 2.663 221 R HA 0.441 4.775 4.340 -0.011 0.000 0.267 221 R C -0.588 175.720 176.300 0.013 0.000 1.038 221 R CA -0.582 55.527 56.100 0.015 0.000 0.886 221 R CB 1.014 31.321 30.300 0.012 0.000 1.249 221 R HN 0.008 nan 8.270 nan 0.000 0.463 222 T N -0.835 113.724 114.554 0.008 0.000 2.913 222 T HA 0.433 4.776 4.350 -0.011 0.000 0.287 222 T C 0.996 175.713 174.700 0.029 0.000 1.008 222 T CA -0.558 61.546 62.100 0.006 0.000 1.067 222 T CB 1.325 70.182 68.868 -0.018 0.000 0.996 222 T HN 0.618 nan 8.240 nan 0.000 0.513 223 V N 0.523 120.463 119.914 0.044 0.000 3.185 223 V HA 0.686 4.799 4.120 -0.011 0.000 0.305 223 V C 0.505 176.638 176.094 0.064 0.000 1.090 223 V CA -0.352 61.982 62.300 0.056 0.000 1.107 223 V CB 0.342 32.206 31.823 0.070 0.000 1.061 223 V HN 1.310 nan 8.190 nan 0.000 0.480 224 T N -0.246 114.347 114.554 0.066 0.000 2.907 224 T HA 0.570 4.913 4.350 -0.011 0.000 0.290 224 T C 0.952 175.701 174.700 0.082 0.000 1.066 224 T CA -0.148 61.996 62.100 0.074 0.000 1.012 224 T CB 1.604 70.511 68.868 0.066 0.000 1.184 224 T HN 1.113 nan 8.240 nan 0.000 0.522 225 I N -1.289 119.338 120.570 0.095 0.000 2.614 225 I HA 0.021 4.184 4.170 -0.011 0.000 0.258 225 I C 1.228 177.395 176.117 0.082 0.000 1.189 225 I CA 1.132 62.494 61.300 0.103 0.000 1.462 225 I CB -0.397 37.686 38.000 0.139 0.000 1.092 225 I HN 0.454 nan 8.210 nan 0.000 0.442 226 D N 1.753 122.197 120.400 0.073 0.000 2.149 226 D HA -0.135 4.498 4.640 -0.011 0.000 0.201 226 D C 2.030 178.357 176.300 0.044 0.000 0.972 226 D CA 1.266 55.296 54.000 0.049 0.000 0.835 226 D CB -0.030 40.799 40.800 0.048 0.000 0.966 226 D HN 0.601 nan 8.370 nan 0.000 0.476 227 E N 0.437 120.668 120.200 0.051 0.000 2.047 227 E HA -0.094 4.249 4.350 -0.011 0.000 0.191 227 E C 2.336 178.973 176.600 0.062 0.000 0.987 227 E CA 0.590 57.019 56.400 0.049 0.000 0.799 227 E CB 0.199 29.927 29.700 0.047 0.000 0.752 227 E HN 0.059 nan 8.360 nan 0.000 0.449 228 V N 0.897 120.856 119.914 0.076 0.000 2.453 228 V HA -0.147 3.966 4.120 -0.011 0.000 0.247 228 V C 2.372 178.522 176.094 0.094 0.000 1.048 228 V CA 1.751 64.108 62.300 0.096 0.000 1.049 228 V CB -1.026 30.859 31.823 0.103 0.000 0.672 228 V HN 0.396 nan 8.190 nan 0.000 0.457 229 G N 0.118 108.959 108.800 0.068 0.000 2.513 229 G HA2 -0.327 3.626 3.960 -0.011 0.000 0.219 229 G HA3 -0.327 3.626 3.960 -0.011 0.000 0.219 229 G C 1.248 176.174 174.900 0.043 0.000 1.160 229 G CA 1.384 46.509 45.100 0.042 0.000 0.767 229 G HN 0.499 nan 8.290 nan 0.000 0.571 230 D N -0.220 120.208 120.400 0.047 0.000 2.183 230 D HA -0.027 4.607 4.640 -0.011 0.000 0.203 230 D C 2.782 179.132 176.300 0.084 0.000 0.969 230 D CA 0.437 54.464 54.000 0.046 0.000 0.842 230 D CB -0.215 40.602 40.800 0.029 0.000 0.957 230 D HN 0.226 nan 8.370 nan 0.000 0.484 231 V N 0.918 120.903 119.914 0.118 0.000 2.343 231 V HA -0.151 3.962 4.120 -0.011 0.000 0.247 231 V C 2.571 178.842 176.094 0.296 0.000 1.051 231 V CA 1.975 64.396 62.300 0.201 0.000 1.036 231 V CB -1.028 30.943 31.823 0.246 0.000 0.654 231 V HN 0.222 nan 8.190 nan 0.000 0.451 232 G N 0.154 109.093 108.800 0.233 0.000 2.446 232 G HA2 -0.293 3.661 3.960 -0.011 0.000 0.217 232 G HA3 -0.293 3.661 3.960 -0.011 0.000 0.217 232 G C 1.576 176.536 174.900 0.099 0.000 1.168 232 G CA 1.277 46.496 45.100 0.198 0.000 0.771 232 G HN 0.419 nan 8.290 nan 0.000 0.551 233 L N -0.013 121.237 121.223 0.044 0.000 1.990 233 L HA -0.161 4.172 4.340 -0.011 0.000 0.213 233 L C 2.541 179.407 176.870 -0.005 0.000 1.072 233 L CA 2.353 57.180 54.840 -0.023 0.000 0.755 233 L CB -1.148 40.906 42.059 -0.008 0.000 0.889 233 L HN 0.409 nan 8.230 nan 0.000 0.432 234 Y N -0.730 119.518 120.300 -0.086 0.000 2.114 234 Y HA -0.325 4.214 4.550 -0.017 0.000 0.282 234 Y C 2.194 177.980 175.900 -0.189 0.000 1.165 234 Y CA 2.087 60.085 58.100 -0.169 0.000 1.148 234 Y CB -0.775 37.534 38.460 -0.252 0.000 0.972 234 Y HN 0.213 nan 8.280 nan 0.000 0.504 235 F N -0.016 119.795 119.950 -0.232 0.000 2.234 235 F HA -0.152 4.371 4.527 -0.007 0.000 0.299 235 F C 2.093 177.727 175.800 -0.277 0.000 1.087 235 F CA 1.283 59.083 58.000 -0.333 0.000 1.340 235 F CB -0.479 38.450 39.000 -0.117 0.000 1.031 235 F HN 0.086 nan 8.300 nan 0.000 0.500 236 L N -0.954 120.211 121.223 -0.096 0.000 2.240 236 L HA -0.016 4.317 4.340 -0.011 0.000 0.211 236 L C 1.494 178.248 176.870 -0.192 0.000 1.106 236 L CA 0.288 54.984 54.840 -0.242 0.000 0.793 236 L CB -0.797 40.894 42.059 -0.613 0.000 0.927 236 L HN 0.064 nan 8.230 nan 0.000 0.446 237 S N -0.845 114.743 115.700 -0.186 0.000 2.600 237 S HA 0.009 4.472 4.470 -0.011 0.000 0.265 237 S C 0.687 175.197 174.600 -0.150 0.000 1.325 237 S CA -0.619 57.496 58.200 -0.141 0.000 1.002 237 S CB 0.851 63.985 63.200 -0.109 0.000 0.921 237 S HN 0.114 nan 8.310 nan 0.000 0.554 238 D N 0.781 121.124 120.400 -0.095 0.000 2.392 238 D HA 0.030 4.664 4.640 -0.011 0.000 0.228 238 D C 1.561 177.801 176.300 -0.099 0.000 1.003 238 D CA 0.373 54.322 54.000 -0.083 0.000 0.917 238 D CB -0.313 40.460 40.800 -0.045 0.000 0.890 238 D HN 0.494 nan 8.370 nan 0.000 0.532 239 L N 0.601 121.753 121.223 -0.118 0.000 2.191 239 L HA -0.117 4.216 4.340 -0.011 0.000 0.212 239 L C 1.807 178.581 176.870 -0.159 0.000 1.103 239 L CA 1.086 55.886 54.840 -0.066 0.000 0.769 239 L CB -0.357 41.745 42.059 0.073 0.000 0.908 239 L HN 0.031 nan 8.230 nan 0.000 0.438 240 S N -0.743 114.694 115.700 -0.439 0.000 2.561 240 S HA 0.093 4.557 4.470 -0.011 0.000 0.245 240 S C 1.503 175.964 174.600 -0.231 0.000 1.001 240 S CA -0.767 57.094 58.200 -0.566 0.000 1.002 240 S CB -0.115 62.359 63.200 -1.208 0.000 0.805 240 S HN 0.444 nan 8.310 nan 0.000 0.458 241 R N 1.393 121.813 120.500 -0.133 0.000 2.235 241 R HA 0.003 4.336 4.340 -0.011 0.000 0.213 241 R C 1.452 177.729 176.300 -0.037 0.000 1.059 241 R CA 1.385 57.444 56.100 -0.067 0.000 0.997 241 R CB -0.790 29.481 30.300 -0.048 0.000 0.884 241 R HN 0.519 nan 8.270 nan 0.000 0.462 242 S N -0.040 115.639 115.700 -0.034 0.000 2.558 242 S HA 0.138 4.601 4.470 -0.011 0.000 0.217 242 S C 0.614 175.216 174.600 0.003 0.000 0.975 242 S CA -0.439 57.754 58.200 -0.010 0.000 0.912 242 S CB 0.364 63.562 63.200 -0.003 0.000 0.776 242 S HN 0.065 nan 8.310 nan 0.000 0.526 243 V N 1.700 121.616 119.914 0.003 0.000 2.370 243 V HA 0.699 4.813 4.120 -0.011 0.000 0.283 243 V C -0.036 176.103 176.094 0.075 0.000 1.023 243 V CA -0.229 62.103 62.300 0.053 0.000 0.857 243 V CB 0.979 32.849 31.823 0.078 0.000 0.985 243 V HN 0.406 nan 8.190 nan 0.000 0.443 244 T N 2.669 117.256 114.554 0.056 0.000 2.853 244 T HA 0.605 4.948 4.350 -0.011 0.000 0.311 244 T C 0.559 175.267 174.700 0.012 0.000 1.307 244 T CA 0.666 62.784 62.100 0.029 0.000 1.019 244 T CB 1.528 70.400 68.868 0.007 0.000 1.264 244 T HN 1.577 nan 8.240 nan 0.000 0.497 245 G N 2.067 110.859 108.800 -0.015 0.000 2.148 245 G HA2 -0.179 3.774 3.960 -0.011 0.000 0.254 245 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.254 245 G C -0.140 174.754 174.900 -0.010 0.000 0.981 245 G CA 0.728 45.815 45.100 -0.021 0.000 0.670 245 G HN 0.835 nan 8.290 nan 0.000 0.528 246 E N -0.124 120.073 120.200 -0.005 0.000 2.191 246 E HA 0.593 4.936 4.350 -0.011 0.000 0.278 246 E C 0.108 176.700 176.600 -0.014 0.000 0.972 246 E CA -0.625 55.796 56.400 0.035 0.000 0.804 246 E CB 1.571 31.354 29.700 0.139 0.000 1.110 246 E HN 0.276 nan 8.360 nan 0.000 0.394 247 V N 4.721 124.634 119.914 -0.001 0.000 2.370 247 V HA 0.289 4.402 4.120 -0.011 0.000 0.279 247 V C -0.659 175.386 176.094 -0.082 0.000 1.029 247 V CA -0.650 61.610 62.300 -0.067 0.000 0.870 247 V CB 0.821 32.585 31.823 -0.097 0.000 0.984 247 V HN 0.668 nan 8.190 nan 0.000 0.451 248 H N 3.244 122.206 119.070 -0.180 0.000 2.589 248 H HA 0.540 5.091 4.556 -0.008 0.000 0.335 248 H C -0.608 174.614 175.328 -0.177 0.000 1.019 248 H CA -0.772 55.232 56.048 -0.073 0.000 1.213 248 H CB 0.857 30.818 29.762 0.332 0.000 1.472 248 H HN 0.766 nan 8.280 nan 0.000 0.508 249 H N 3.297 122.156 119.070 -0.352 0.000 2.723 249 H HA 0.495 5.045 4.556 -0.011 0.000 0.294 249 H C -0.289 174.851 175.328 -0.313 0.000 1.079 249 H CA 0.023 55.887 56.048 -0.307 0.000 1.411 249 H CB 1.041 30.499 29.762 -0.507 0.000 1.439 249 H HN 0.678 nan 8.280 nan 0.000 0.474 250 A N 3.727 126.525 122.820 -0.038 0.000 2.969 250 A HA 0.215 4.528 4.320 -0.011 0.000 0.328 250 A C -0.093 177.539 177.584 0.079 0.000 1.355 250 A CA -0.610 51.430 52.037 0.005 0.000 1.018 250 A CB -0.252 18.777 19.000 0.048 0.000 1.159 250 A HN 0.848 nan 8.150 nan 0.000 0.505 251 D N -0.488 119.971 120.400 0.098 0.000 2.740 251 D HA 0.066 4.699 4.640 -0.011 0.000 0.305 251 D C 0.125 176.491 176.300 0.109 0.000 1.583 251 D CA 0.372 54.449 54.000 0.127 0.000 0.790 251 D CB -0.904 40.002 40.800 0.177 0.000 1.187 251 D HN 0.183 nan 8.370 nan 0.000 0.447 252 S N -0.306 115.438 115.700 0.072 0.000 3.445 252 S HA -0.096 4.368 4.470 -0.011 0.000 0.319 252 S C 1.508 176.126 174.600 0.030 0.000 1.209 252 S CA 1.488 59.715 58.200 0.045 0.000 0.934 252 S CB -1.696 61.529 63.200 0.041 0.000 0.999 252 S HN 1.510 nan 8.310 nan 0.000 0.582 253 G N -0.802 108.025 108.800 0.044 0.000 2.159 253 G HA2 -0.440 3.514 3.960 -0.011 0.000 0.256 253 G HA3 -0.440 3.514 3.960 -0.011 0.000 0.256 253 G C 0.386 175.133 174.900 -0.255 0.000 0.977 253 G CA 0.884 45.932 45.100 -0.087 0.000 0.652 253 G HN 0.851 nan 8.290 nan 0.000 0.531 254 Y N 2.092 122.279 120.300 -0.189 0.000 2.241 254 Y HA -0.274 4.269 4.550 -0.012 0.000 0.286 254 Y C 2.760 178.383 175.900 -0.461 0.000 1.166 254 Y CA 2.600 60.552 58.100 -0.247 0.000 1.203 254 Y CB -0.209 38.161 38.460 -0.149 0.000 0.977 254 Y HN 0.726 nan 8.280 nan 0.000 0.529 255 H N -1.005 117.675 119.070 -0.650 0.000 2.489 255 H HA -0.085 4.465 4.556 -0.011 0.000 0.295 255 H C 1.923 176.855 175.328 -0.660 0.000 1.082 255 H CA 1.678 57.076 56.048 -1.084 0.000 1.295 255 H CB -1.300 27.779 29.762 -1.138 0.000 1.380 255 H HN 0.413 nan 8.280 nan 0.000 0.548 256 V N -0.994 118.318 119.914 -1.002 0.000 3.541 256 V HA 0.152 4.266 4.120 -0.011 0.000 0.267 256 V C 0.970 176.820 176.094 -0.406 0.000 1.213 256 V CA -0.226 61.720 62.300 -0.591 0.000 1.149 256 V CB -0.451 31.044 31.823 -0.546 0.000 0.822 256 V HN 0.016 nan 8.190 nan 0.000 0.462 257 I N 2.702 122.959 120.570 -0.520 0.000 2.396 257 I HA 0.356 4.519 4.170 -0.011 0.000 0.289 257 I C 1.615 177.589 176.117 -0.239 0.000 1.056 257 I CA 0.707 61.776 61.300 -0.385 0.000 1.365 257 I CB 0.438 38.136 38.000 -0.502 0.000 1.407 257 I HN 0.250 nan 8.210 nan 0.000 0.509 258 G N 6.365 115.093 108.800 -0.120 0.000 2.539 258 G HA2 0.100 4.054 3.960 -0.011 0.000 0.215 258 G HA3 0.100 4.054 3.960 -0.011 0.000 0.215 258 G C 0.475 175.384 174.900 0.014 0.000 1.141 258 G CA 0.139 45.216 45.100 -0.039 0.000 0.806 258 G HN 0.520 nan 8.290 nan 0.000 0.533 259 M N 0.000 119.611 119.600 0.018 0.000 2.572 259 M HA 0.000 4.473 4.480 -0.011 0.000 0.227 259 M CA 0.000 55.352 55.300 0.086 0.000 0.988 259 M CB 0.000 32.634 32.600 0.057 0.000 1.302 259 M HN 0.000 nan 8.290 nan 0.000 0.411