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 3m5y_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPGXXX XXXXPGETLR FADAIIAGRS DATA SEQUENCE IYLADNPAAA AAGIIESIK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.313 176.300 0.021 0.000 0.893 5 R CA 0.000 56.127 56.100 0.045 0.000 0.921 5 R CB 0.000 30.336 30.300 0.061 0.000 0.687 6 V N 2.780 122.698 119.914 0.006 0.000 2.515 6 V HA -0.135 3.988 4.120 0.005 0.000 0.250 6 V C 1.264 177.341 176.094 -0.029 0.000 1.058 6 V CA 2.601 64.896 62.300 -0.010 0.000 1.064 6 V CB -0.093 31.726 31.823 -0.008 0.000 0.675 6 V HN 0.867 nan 8.190 nan 0.000 0.461 7 D N 0.404 120.787 120.400 -0.027 0.000 2.349 7 D HA 0.018 4.662 4.640 0.005 0.000 0.224 7 D C 0.602 176.854 176.300 -0.078 0.000 1.029 7 D CA 0.918 54.891 54.000 -0.045 0.000 0.879 7 D CB -0.377 40.404 40.800 -0.031 0.000 0.906 7 D HN 0.499 nan 8.370 nan 0.000 0.528 8 V N -2.114 117.744 119.914 -0.094 0.000 3.019 8 V HA 0.579 4.703 4.120 0.005 0.000 0.317 8 V C 0.510 176.423 176.094 -0.302 0.000 1.094 8 V CA -1.496 60.680 62.300 -0.206 0.000 1.000 8 V CB 1.679 33.405 31.823 -0.162 0.000 1.060 8 V HN 0.118 nan 8.190 nan 0.000 0.443 9 M N 0.820 120.109 119.600 -0.519 0.000 2.252 9 M HA 0.425 4.908 4.480 0.005 0.000 0.333 9 M C -0.718 175.370 176.300 -0.353 0.000 1.111 9 M CA 0.470 55.521 55.300 -0.415 0.000 1.140 9 M CB -0.164 32.200 32.600 -0.394 0.000 1.538 9 M HN 0.602 nan 8.290 nan 0.000 0.448 10 D N 3.177 123.495 120.400 -0.137 0.000 2.280 10 D HA 0.408 5.052 4.640 0.005 0.000 0.243 10 D C -0.882 175.435 176.300 0.028 0.000 1.129 10 D CA -0.225 53.764 54.000 -0.019 0.000 0.848 10 D CB 1.640 42.441 40.800 0.002 0.000 1.107 10 D HN 0.448 nan 8.370 nan 0.000 0.471 11 V N 4.134 124.121 119.914 0.122 0.000 2.370 11 V HA 0.201 4.324 4.120 0.005 0.000 0.279 11 V C 0.580 176.744 176.094 0.117 0.000 1.029 11 V CA -0.733 61.655 62.300 0.147 0.000 0.870 11 V CB 1.442 33.421 31.823 0.259 0.000 0.984 11 V HN 0.525 nan 8.190 nan 0.000 0.451 12 M N 5.756 125.409 119.600 0.088 0.000 2.252 12 M HA 0.115 4.598 4.480 0.005 0.000 0.348 12 M C 0.964 177.316 176.300 0.086 0.000 1.334 12 M CA 0.592 55.939 55.300 0.078 0.000 1.071 12 M CB -0.206 32.435 32.600 0.068 0.000 1.763 12 M HN 0.825 nan 8.290 nan 0.000 0.452 13 N N 3.454 122.201 118.700 0.078 0.000 2.732 13 N HA -0.245 4.498 4.740 0.005 0.000 0.250 13 N C -0.454 175.094 175.510 0.064 0.000 1.097 13 N CA 1.511 54.603 53.050 0.070 0.000 0.812 13 N CB -1.076 37.458 38.487 0.079 0.000 1.148 13 N HN 0.898 nan 8.380 nan 0.000 0.572 14 R N -2.568 117.981 120.500 0.082 0.000 3.758 14 R HA -0.215 4.128 4.340 0.005 0.000 0.299 14 R C -0.464 175.875 176.300 0.065 0.000 1.182 14 R CA 1.040 57.189 56.100 0.082 0.000 0.809 14 R CB -1.587 28.745 30.300 0.053 0.000 1.249 14 R HN 0.283 nan 8.270 nan 0.000 0.497 15 L N 0.943 122.208 121.223 0.070 0.000 2.404 15 L HA 0.521 4.864 4.340 0.005 0.000 0.272 15 L C -0.478 176.430 176.870 0.063 0.000 0.980 15 L CA -0.618 54.254 54.840 0.054 0.000 0.836 15 L CB 1.555 43.641 42.059 0.044 0.000 1.238 15 L HN 0.086 nan 8.230 nan 0.000 0.408 16 I N 5.106 125.708 120.570 0.053 0.000 2.359 16 I HA 0.291 4.464 4.170 0.005 0.000 0.294 16 I C -0.485 175.653 176.117 0.036 0.000 0.987 16 I CA -0.830 60.496 61.300 0.043 0.000 1.225 16 I CB 1.707 39.723 38.000 0.027 0.000 1.366 16 I HN 0.489 nan 8.210 nan 0.000 0.466 17 L N 7.206 128.452 121.223 0.039 0.000 2.313 17 L HA 0.472 4.816 4.340 0.005 0.000 0.282 17 L C 0.286 177.182 176.870 0.042 0.000 1.092 17 L CA 0.129 55.002 54.840 0.055 0.000 0.831 17 L CB 0.818 42.915 42.059 0.063 0.000 1.159 17 L HN 0.686 nan 8.230 nan 0.000 0.442 18 A N 6.306 129.173 122.820 0.078 0.000 2.506 18 A HA 0.433 4.756 4.320 0.005 0.000 0.320 18 A C 0.011 177.654 177.584 0.099 0.000 1.424 18 A CA -0.515 51.562 52.037 0.067 0.000 1.044 18 A CB -0.335 18.719 19.000 0.090 0.000 1.140 18 A HN 0.759 nan 8.150 nan 0.000 0.538 19 M N 3.048 122.633 119.600 -0.026 0.000 2.725 19 M HA 0.248 4.731 4.480 0.005 0.000 0.322 19 M C -0.599 175.563 176.300 -0.229 0.000 1.393 19 M CA -0.672 54.556 55.300 -0.120 0.000 1.452 19 M CB -0.404 32.165 32.600 -0.052 0.000 1.242 19 M HN 0.510 nan 8.290 nan 0.000 0.487 20 D N 3.147 123.288 120.400 -0.431 0.000 2.369 20 D HA 0.162 4.806 4.640 0.005 0.000 0.211 20 D C 0.103 176.196 176.300 -0.346 0.000 1.077 20 D CA 0.258 54.081 54.000 -0.296 0.000 0.842 20 D CB 0.119 40.872 40.800 -0.078 0.000 0.947 20 D HN 0.485 nan 8.370 nan 0.000 0.509 21 L N 0.651 121.577 121.223 -0.496 0.000 2.456 21 L HA 0.152 4.495 4.340 0.005 0.000 0.272 21 L C 1.634 178.444 176.870 -0.100 0.000 1.189 21 L CA 0.084 54.765 54.840 -0.265 0.000 0.846 21 L CB 0.773 42.696 42.059 -0.226 0.000 1.111 21 L HN -0.228 nan 8.230 nan 0.000 0.475 22 M N 1.403 120.977 119.600 -0.043 0.000 2.428 22 M HA 0.075 4.558 4.480 0.005 0.000 0.239 22 M C 0.419 176.729 176.300 0.016 0.000 1.121 22 M CA 0.236 55.533 55.300 -0.005 0.000 1.019 22 M CB 0.051 32.653 32.600 0.003 0.000 1.485 22 M HN 0.528 nan 8.290 nan 0.000 0.484 23 N N 1.309 120.020 118.700 0.018 0.000 2.419 23 N HA 0.147 4.890 4.740 0.005 0.000 0.277 23 N C 0.478 176.019 175.510 0.052 0.000 1.006 23 N CA -0.021 53.048 53.050 0.032 0.000 0.923 23 N CB 1.446 39.949 38.487 0.026 0.000 1.140 23 N HN 0.205 nan 8.380 nan 0.000 0.488 24 R N 3.269 123.806 120.500 0.062 0.000 2.091 24 R HA -0.139 4.204 4.340 0.005 0.000 0.238 24 R C 0.379 176.717 176.300 0.063 0.000 1.136 24 R CA 1.691 57.842 56.100 0.085 0.000 0.959 24 R CB 0.051 30.395 30.300 0.073 0.000 0.856 24 R HN 0.607 nan 8.270 nan 0.000 0.437 25 D N 0.761 121.186 120.400 0.040 0.000 2.097 25 D HA -0.162 4.482 4.640 0.005 0.000 0.195 25 D C 1.504 177.826 176.300 0.037 0.000 0.989 25 D CA 1.384 55.402 54.000 0.029 0.000 0.827 25 D CB -0.437 40.377 40.800 0.023 0.000 0.966 25 D HN 0.303 nan 8.370 nan 0.000 0.456 26 D N 0.731 121.155 120.400 0.040 0.000 2.117 26 D HA -0.100 4.543 4.640 0.005 0.000 0.197 26 D C 2.053 178.384 176.300 0.052 0.000 0.987 26 D CA 1.294 55.320 54.000 0.042 0.000 0.829 26 D CB -0.377 40.444 40.800 0.036 0.000 0.961 26 D HN 0.147 nan 8.370 nan 0.000 0.460 27 A N 0.831 123.695 122.820 0.074 0.000 1.877 27 A HA -0.131 4.192 4.320 0.005 0.000 0.216 27 A C 2.425 180.087 177.584 0.130 0.000 1.186 27 A CA 1.020 53.144 52.037 0.144 0.000 0.620 27 A CB -0.864 18.295 19.000 0.265 0.000 0.822 27 A HN 0.198 nan 8.150 nan 0.000 0.443 28 L N -1.156 120.097 121.223 0.051 0.000 2.046 28 L HA -0.174 4.169 4.340 0.005 0.000 0.208 28 L C 2.814 179.732 176.870 0.079 0.000 1.077 28 L CA 1.761 56.600 54.840 -0.002 0.000 0.747 28 L CB -0.467 41.562 42.059 -0.051 0.000 0.896 28 L HN 0.498 nan 8.230 nan 0.000 0.432 29 R N 0.100 120.629 120.500 0.048 0.000 2.070 29 R HA -0.142 4.202 4.340 0.005 0.000 0.233 29 R C 2.242 178.553 176.300 0.018 0.000 1.137 29 R CA 1.654 57.779 56.100 0.042 0.000 0.945 29 R CB -0.295 30.027 30.300 0.036 0.000 0.845 29 R HN 0.098 nan 8.270 nan 0.000 0.430 30 V N 0.708 120.637 119.914 0.024 0.000 2.332 30 V HA -0.249 3.874 4.120 0.005 0.000 0.248 30 V C 2.221 178.289 176.094 -0.043 0.000 1.055 30 V CA 2.353 64.669 62.300 0.026 0.000 1.038 30 V CB -0.543 31.328 31.823 0.080 0.000 0.651 30 V HN 0.527 nan 8.190 nan 0.000 0.450 31 T N 0.142 114.622 114.554 -0.123 0.000 2.737 31 T HA -0.077 4.276 4.350 0.005 0.000 0.265 31 T C 1.964 176.248 174.700 -0.694 0.000 1.038 31 T CA 1.421 63.304 62.100 -0.362 0.000 1.144 31 T CB -0.720 67.901 68.868 -0.413 0.000 0.866 31 T HN 0.606 nan 8.240 nan 0.000 0.434 32 G N 1.640 110.038 108.800 -0.670 0.000 2.505 32 G HA2 -0.261 3.702 3.960 0.005 0.000 0.220 32 G HA3 -0.261 3.702 3.960 0.005 0.000 0.220 32 G C 1.370 176.160 174.900 -0.184 0.000 1.145 32 G CA 0.872 45.765 45.100 -0.345 0.000 0.761 32 G HN 0.563 nan 8.290 nan 0.000 0.571 33 E N -0.125 120.002 120.200 -0.121 0.000 2.338 33 E HA -0.029 4.324 4.350 0.005 0.000 0.197 33 E C 2.305 178.862 176.600 -0.072 0.000 1.007 33 E CA 1.032 57.395 56.400 -0.061 0.000 0.849 33 E CB 0.029 29.724 29.700 -0.008 0.000 0.774 33 E HN 0.560 nan 8.360 nan 0.000 0.506 34 V N -1.702 118.151 119.914 -0.102 0.000 3.528 34 V HA 0.262 4.385 4.120 0.005 0.000 0.294 34 V C 1.708 177.739 176.094 -0.104 0.000 1.404 34 V CA -0.184 62.104 62.300 -0.020 0.000 1.065 34 V CB 0.454 32.318 31.823 0.068 0.000 0.904 34 V HN -0.056 nan 8.190 nan 0.000 0.435 35 R N 2.013 122.405 120.500 -0.180 0.000 2.241 35 R HA -0.095 4.248 4.340 0.005 0.000 0.224 35 R C 1.925 178.151 176.300 -0.123 0.000 1.101 35 R CA 1.991 58.013 56.100 -0.131 0.000 0.995 35 R CB -0.674 29.581 30.300 -0.076 0.000 0.870 35 R HN 0.768 nan 8.270 nan 0.000 0.463 36 E N -1.415 118.627 120.200 -0.263 0.000 2.208 36 E HA -0.175 4.178 4.350 0.005 0.000 0.193 36 E C 0.605 177.014 176.600 -0.318 0.000 0.988 36 E CA 0.965 57.143 56.400 -0.371 0.000 0.828 36 E CB 0.041 29.357 29.700 -0.641 0.000 0.763 36 E HN 0.449 nan 8.360 nan 0.000 0.478 37 Y N -0.624 119.673 120.300 -0.004 0.000 2.507 37 Y HA 0.352 4.905 4.550 0.005 0.000 0.263 37 Y C 0.571 176.474 175.900 0.006 0.000 1.093 37 Y CA 0.004 58.105 58.100 0.001 0.000 1.285 37 Y CB 0.766 39.225 38.460 -0.003 0.000 1.115 37 Y HN -0.111 nan 8.280 nan 0.000 0.533 38 I N 0.804 121.448 120.570 0.123 0.000 2.582 38 I HA 0.198 4.371 4.170 0.005 0.000 0.292 38 I C -0.356 175.792 176.117 0.052 0.000 1.066 38 I CA -0.557 60.794 61.300 0.085 0.000 1.053 38 I CB 2.209 40.255 38.000 0.076 0.000 1.241 38 I HN -0.059 nan 8.210 nan 0.000 0.421 39 D N 1.921 122.357 120.400 0.061 0.000 2.469 39 D HA 0.092 4.735 4.640 0.005 0.000 0.215 39 D C -0.210 176.130 176.300 0.067 0.000 1.154 39 D CA 0.024 54.061 54.000 0.061 0.000 0.832 39 D CB 0.715 41.549 40.800 0.056 0.000 1.008 39 D HN 0.321 nan 8.370 nan 0.000 0.506 40 T N 0.336 114.927 114.554 0.062 0.000 2.937 40 T HA 0.482 4.836 4.350 0.005 0.000 0.297 40 T C -0.840 173.879 174.700 0.032 0.000 0.991 40 T CA -0.528 61.602 62.100 0.049 0.000 0.990 40 T CB 2.244 71.147 68.868 0.059 0.000 0.991 40 T HN -0.130 nan 8.240 nan 0.000 0.440 41 V N 3.547 123.468 119.914 0.013 0.000 2.540 41 V HA 0.529 4.653 4.120 0.005 0.000 0.302 41 V C -0.024 176.006 176.094 -0.106 0.000 1.035 41 V CA -1.001 61.287 62.300 -0.020 0.000 0.873 41 V CB 2.029 33.869 31.823 0.028 0.000 0.992 41 V HN 0.715 nan 8.190 nan 0.000 0.428 42 K N 4.893 125.221 120.400 -0.120 0.000 2.234 42 K HA 0.583 4.906 4.320 0.005 0.000 0.277 42 K C -1.247 175.234 176.600 -0.198 0.000 1.038 42 K CA -0.547 55.634 56.287 -0.176 0.000 0.888 42 K CB 0.825 33.234 32.500 -0.153 0.000 1.091 42 K HN 0.464 nan 8.250 nan 0.000 0.467 43 I N 3.174 123.590 120.570 -0.256 0.000 2.474 43 I HA 0.415 4.589 4.170 0.005 0.000 0.294 43 I C 0.707 176.731 176.117 -0.156 0.000 1.005 43 I CA -0.497 60.657 61.300 -0.243 0.000 1.113 43 I CB 1.306 39.110 38.000 -0.326 0.000 1.289 43 I HN 0.839 nan 8.210 nan 0.000 0.436 44 G N 3.763 112.530 108.800 -0.054 0.000 3.016 44 G HA2 0.405 4.368 3.960 0.005 0.000 0.270 44 G HA3 0.405 4.368 3.960 0.005 0.000 0.270 44 G C 0.262 175.221 174.900 0.098 0.000 1.352 44 G CA -0.260 44.858 45.100 0.030 0.000 1.060 44 G HN 0.553 nan 8.290 nan 0.000 0.538 45 Y N 0.366 120.720 120.300 0.091 0.000 2.274 45 Y HA -0.075 4.479 4.550 0.005 0.000 0.290 45 Y C 0.074 175.944 175.900 -0.050 0.000 1.145 45 Y CA 1.250 59.300 58.100 -0.083 0.000 1.203 45 Y CB -0.513 37.845 38.460 -0.169 0.000 0.984 45 Y HN 0.325 nan 8.280 nan 0.000 0.533 46 P HA -0.226 nan 4.420 nan 0.000 0.215 46 P C 1.597 178.924 177.300 0.045 0.000 1.157 46 P CA 1.303 64.441 63.100 0.063 0.000 0.874 46 P CB -0.010 31.712 31.700 0.036 0.000 0.790 47 L N -0.062 121.183 121.223 0.037 0.000 2.044 47 L HA -0.085 4.258 4.340 0.005 0.000 0.205 47 L C 2.201 179.105 176.870 0.056 0.000 1.075 47 L CA 1.615 56.474 54.840 0.031 0.000 0.747 47 L CB -1.373 40.685 42.059 -0.001 0.000 0.903 47 L HN -0.124 nan 8.230 nan 0.000 0.435 48 V N -2.582 117.381 119.914 0.082 0.000 2.427 48 V HA -0.203 3.921 4.120 0.005 0.000 0.248 48 V C 2.339 178.473 176.094 0.067 0.000 1.051 48 V CA 1.780 64.139 62.300 0.098 0.000 1.048 48 V CB -1.064 30.857 31.823 0.163 0.000 0.666 48 V HN 0.432 nan 8.190 nan 0.000 0.456 49 L N 0.479 121.735 121.223 0.055 0.000 2.217 49 L HA -0.036 4.307 4.340 0.005 0.000 0.211 49 L C 2.750 179.621 176.870 0.002 0.000 1.107 49 L CA 1.485 56.325 54.840 -0.001 0.000 0.783 49 L CB -0.595 41.435 42.059 -0.048 0.000 0.919 49 L HN 0.324 nan 8.230 nan 0.000 0.442 50 S N -0.693 115.018 115.700 0.019 0.000 2.377 50 S HA -0.055 4.418 4.470 0.005 0.000 0.223 50 S C 1.648 176.263 174.600 0.025 0.000 1.030 50 S CA 0.931 59.142 58.200 0.018 0.000 0.970 50 S CB 0.093 63.306 63.200 0.021 0.000 0.830 50 S HN 0.393 nan 8.310 nan 0.000 0.473 51 E N -0.107 120.116 120.200 0.039 0.000 2.514 51 E HA 0.338 4.691 4.350 0.005 0.000 0.215 51 E C 0.753 177.383 176.600 0.049 0.000 0.946 51 E CA 0.298 56.727 56.400 0.048 0.000 1.038 51 E CB 1.007 30.748 29.700 0.069 0.000 1.069 51 E HN 0.406 nan 8.360 nan 0.000 0.503 52 G N 1.663 110.492 108.800 0.048 0.000 2.650 52 G HA2 -0.182 3.781 3.960 0.005 0.000 0.686 52 G HA3 -0.182 3.781 3.960 0.005 0.000 0.686 52 G C 0.494 175.435 174.900 0.069 0.000 1.205 52 G CA -0.258 44.871 45.100 0.048 0.000 0.781 52 G HN -0.092 nan 8.290 nan 0.000 0.648 53 M N 0.479 120.121 119.600 0.071 0.000 2.460 53 M HA -0.027 4.456 4.480 0.005 0.000 0.263 53 M C 1.847 178.198 176.300 0.085 0.000 1.071 53 M CA 1.467 56.824 55.300 0.095 0.000 1.096 53 M CB -0.857 31.801 32.600 0.096 0.000 1.408 53 M HN 0.622 nan 8.290 nan 0.000 0.463 54 D N 0.543 120.986 120.400 0.071 0.000 2.265 54 D HA -0.118 4.526 4.640 0.005 0.000 0.208 54 D C 1.848 178.202 176.300 0.091 0.000 0.977 54 D CA 0.681 54.722 54.000 0.067 0.000 0.871 54 D CB -0.282 40.548 40.800 0.050 0.000 0.925 54 D HN 0.392 nan 8.370 nan 0.000 0.485 55 I N 0.249 120.888 120.570 0.115 0.000 2.567 55 I HA -0.209 3.965 4.170 0.005 0.000 0.257 55 I C 1.879 178.143 176.117 0.245 0.000 1.184 55 I CA 0.586 62.001 61.300 0.191 0.000 1.451 55 I CB 0.154 38.280 38.000 0.210 0.000 1.089 55 I HN -0.045 nan 8.210 nan 0.000 0.441 56 I N 0.593 121.241 120.570 0.130 0.000 2.163 56 I HA -0.279 3.894 4.170 0.005 0.000 0.240 56 I C 2.714 178.913 176.117 0.136 0.000 1.081 56 I CA 1.378 62.731 61.300 0.089 0.000 1.353 56 I CB -0.552 37.471 38.000 0.039 0.000 1.054 56 I HN 0.234 nan 8.210 nan 0.000 0.407 57 A N 0.112 122.993 122.820 0.102 0.000 1.940 57 A HA -0.279 4.044 4.320 0.005 0.000 0.219 57 A C 2.284 179.912 177.584 0.074 0.000 1.176 57 A CA 2.003 54.086 52.037 0.077 0.000 0.631 57 A CB -0.668 18.363 19.000 0.052 0.000 0.814 57 A HN 0.528 nan 8.150 nan 0.000 0.446 58 E N -1.284 118.972 120.200 0.093 0.000 2.077 58 E HA -0.181 4.172 4.350 0.005 0.000 0.193 58 E C 1.639 178.217 176.600 -0.036 0.000 0.989 58 E CA 1.145 57.556 56.400 0.017 0.000 0.800 58 E CB -0.231 29.481 29.700 0.020 0.000 0.746 58 E HN 0.577 nan 8.360 nan 0.000 0.452 59 F N 1.107 121.037 119.950 -0.034 0.000 2.095 59 F HA -0.136 4.395 4.527 0.007 0.000 0.298 59 F C 2.580 178.389 175.800 0.015 0.000 1.104 59 F CA 1.546 59.573 58.000 0.045 0.000 1.232 59 F CB -0.217 38.888 39.000 0.176 0.000 0.987 59 F HN -0.049 nan 8.300 nan 0.000 0.475 60 R N -0.070 120.555 120.500 0.209 0.000 2.096 60 R HA -0.185 4.158 4.340 0.005 0.000 0.235 60 R C 2.187 178.505 176.300 0.030 0.000 1.127 60 R CA 1.624 57.799 56.100 0.124 0.000 0.968 60 R CB -0.392 29.964 30.300 0.093 0.000 0.861 60 R HN 0.235 nan 8.270 nan 0.000 0.440 61 K N 0.810 121.190 120.400 -0.033 0.000 2.062 61 K HA -0.073 4.250 4.320 0.005 0.000 0.205 61 K C 2.063 178.558 176.600 -0.176 0.000 1.051 61 K CA 1.052 57.290 56.287 -0.081 0.000 0.941 61 K CB 0.173 32.628 32.500 -0.076 0.000 0.719 61 K HN 0.032 nan 8.250 nan 0.000 0.440 62 R N -1.055 119.222 120.500 -0.372 0.000 2.119 62 R HA -0.001 4.342 4.340 0.005 0.000 0.222 62 R C 1.336 177.294 176.300 -0.570 0.000 1.088 62 R CA 1.165 56.890 56.100 -0.625 0.000 0.984 62 R CB 0.116 29.761 30.300 -1.092 0.000 0.884 62 R HN 0.248 nan 8.270 nan 0.000 0.447 63 F N -1.623 118.308 119.950 -0.033 0.000 2.746 63 F HA 0.312 4.842 4.527 0.005 0.000 0.313 63 F C 1.311 177.115 175.800 0.008 0.000 1.095 63 F CA -0.010 57.980 58.000 -0.017 0.000 1.224 63 F CB 0.951 39.948 39.000 -0.004 0.000 1.060 63 F HN 0.061 nan 8.300 nan 0.000 0.584 64 G N 1.824 110.705 108.800 0.135 0.000 2.225 64 G HA2 -0.340 3.623 3.960 0.005 0.000 0.267 64 G HA3 -0.340 3.623 3.960 0.005 0.000 0.267 64 G C 0.263 175.235 174.900 0.121 0.000 1.024 64 G CA 0.189 45.347 45.100 0.097 0.000 0.784 64 G HN 0.552 nan 8.290 nan 0.000 0.507 65 C N -1.365 118.045 119.300 0.183 0.000 2.362 65 C HA 0.885 5.348 4.460 0.005 0.000 0.363 65 C C 1.015 176.075 174.990 0.116 0.000 1.220 65 C CA -1.588 57.526 59.018 0.159 0.000 2.379 65 C CB 1.280 29.151 27.740 0.218 0.000 2.351 65 C HN 0.773 nan 8.230 nan 0.000 0.582 66 R N 1.500 122.047 120.500 0.078 0.000 2.441 66 R HA 0.550 4.893 4.340 0.005 0.000 0.284 66 R C -0.890 175.429 176.300 0.031 0.000 1.070 66 R CA -0.355 55.773 56.100 0.047 0.000 1.047 66 R CB 0.364 30.683 30.300 0.031 0.000 1.016 66 R HN 0.781 nan 8.270 nan 0.000 0.477 67 I N 6.333 126.904 120.570 0.002 0.000 2.406 67 I HA 0.316 4.489 4.170 0.005 0.000 0.290 67 I C -0.063 175.991 176.117 -0.105 0.000 0.999 67 I CA -0.806 60.458 61.300 -0.061 0.000 1.124 67 I CB 1.704 39.663 38.000 -0.067 0.000 1.289 67 I HN 0.646 nan 8.210 nan 0.000 0.441 68 I N 5.184 125.647 120.570 -0.179 0.000 2.339 68 I HA 0.407 4.581 4.170 0.005 0.000 0.290 68 I C 0.479 176.377 176.117 -0.364 0.000 0.994 68 I CA -0.649 60.496 61.300 -0.260 0.000 1.191 68 I CB 1.863 39.651 38.000 -0.354 0.000 1.343 68 I HN 0.607 nan 8.210 nan 0.000 0.458 69 A N 4.508 127.038 122.820 -0.483 0.000 2.316 69 A HA 0.197 4.520 4.320 0.005 0.000 0.311 69 A C -0.082 177.023 177.584 -0.798 0.000 1.339 69 A CA -0.339 51.162 52.037 -0.894 0.000 0.960 69 A CB -0.055 18.107 19.000 -1.397 0.000 1.152 69 A HN 0.679 nan 8.150 nan 0.000 0.547 70 D N 2.980 123.063 120.400 -0.527 0.000 2.619 70 D HA 0.186 4.829 4.640 0.005 0.000 0.224 70 D C 0.100 176.339 176.300 -0.102 0.000 1.133 70 D CA 0.004 53.840 54.000 -0.275 0.000 1.017 70 D CB -0.638 40.056 40.800 -0.176 0.000 1.077 70 D HN 0.565 nan 8.370 nan 0.000 0.503 71 F N 1.098 120.821 119.950 -0.378 0.000 2.695 71 F HA 0.128 4.658 4.527 0.005 0.000 0.303 71 F C 1.168 176.905 175.800 -0.105 0.000 1.091 71 F CA -0.711 56.979 58.000 -0.517 0.000 1.300 71 F CB 0.299 38.978 39.000 -0.535 0.000 1.071 71 F HN -0.004 nan 8.300 nan 0.000 0.578 72 K N 1.590 122.028 120.400 0.063 0.000 3.311 72 K HA -0.181 4.142 4.320 0.005 0.000 0.270 72 K C -0.394 176.317 176.600 0.184 0.000 0.927 72 K CA -0.190 56.107 56.287 0.016 0.000 0.706 72 K CB -1.700 30.816 32.500 0.026 0.000 1.418 72 K HN 0.023 nan 8.250 nan 0.000 0.459 73 V N 0.445 120.439 119.914 0.134 0.000 2.557 73 V HA 0.089 4.212 4.120 0.005 0.000 0.301 73 V C 1.132 177.286 176.094 0.100 0.000 1.026 73 V CA 1.236 63.616 62.300 0.133 0.000 1.137 73 V CB 1.083 32.953 31.823 0.079 0.000 0.917 73 V HN 0.566 nan 8.190 nan 0.000 0.484 74 A N 3.695 126.554 122.820 0.065 0.000 3.165 74 A HA 0.410 4.733 4.320 0.005 0.000 0.212 74 A C -0.201 177.335 177.584 -0.080 0.000 0.935 74 A CA -0.405 51.589 52.037 -0.072 0.000 1.100 74 A CB 0.027 19.008 19.000 -0.031 0.000 1.260 74 A HN 0.725 nan 8.150 nan 0.000 0.532 75 D N 0.023 120.393 120.400 -0.049 0.000 2.689 75 D HA 0.531 5.174 4.640 0.005 0.000 0.255 75 D C 0.488 176.763 176.300 -0.042 0.000 1.113 75 D CA -0.366 53.614 54.000 -0.034 0.000 1.115 75 D CB 1.567 42.360 40.800 -0.011 0.000 1.334 75 D HN 0.456 nan 8.370 nan 0.000 0.621 76 I N -1.846 118.708 120.570 -0.026 0.000 3.004 76 I HA 0.212 4.385 4.170 0.005 0.000 0.287 76 I C -1.787 174.321 176.117 -0.016 0.000 1.144 76 I CA -1.315 59.972 61.300 -0.022 0.000 1.353 76 I CB 0.302 38.293 38.000 -0.014 0.000 1.417 76 I HN 0.113 nan 8.210 nan 0.000 0.602 77 P HA -0.224 nan 4.420 nan 0.000 0.215 77 P C 1.430 178.730 177.300 0.001 0.000 1.157 77 P CA 1.771 64.868 63.100 -0.005 0.000 0.874 77 P CB 0.073 31.772 31.700 -0.002 0.000 0.790 78 E N -1.126 119.074 120.200 0.001 0.000 2.110 78 E HA -0.157 4.197 4.350 0.005 0.000 0.193 78 E C 1.597 178.199 176.600 0.003 0.000 0.988 78 E CA 1.846 58.248 56.400 0.003 0.000 0.804 78 E CB -0.604 29.097 29.700 0.002 0.000 0.745 78 E HN 0.107 nan 8.360 nan 0.000 0.458 79 T N 0.552 115.106 114.554 -0.001 0.000 2.812 79 T HA -0.061 4.293 4.350 0.005 0.000 0.264 79 T C 1.520 176.222 174.700 0.004 0.000 1.042 79 T CA 1.003 63.102 62.100 -0.001 0.000 1.140 79 T CB -0.307 68.557 68.868 -0.006 0.000 0.870 79 T HN 0.176 nan 8.240 nan 0.000 0.445 80 N N 1.329 120.031 118.700 0.003 0.000 2.094 80 N HA -0.124 4.619 4.740 0.005 0.000 0.191 80 N C 1.801 177.317 175.510 0.010 0.000 1.023 80 N CA 1.161 54.216 53.050 0.007 0.000 0.857 80 N CB -0.363 38.125 38.487 0.003 0.000 1.013 80 N HN 0.580 nan 8.380 nan 0.000 0.426 81 E N 0.981 121.190 120.200 0.015 0.000 2.058 81 E HA -0.200 4.154 4.350 0.005 0.000 0.194 81 E C 1.392 178.005 176.600 0.022 0.000 0.997 81 E CA 1.218 57.634 56.400 0.026 0.000 0.801 81 E CB 0.072 29.788 29.700 0.027 0.000 0.746 81 E HN 0.333 nan 8.360 nan 0.000 0.450 82 K N 0.152 120.560 120.400 0.015 0.000 2.057 82 K HA -0.086 4.237 4.320 0.005 0.000 0.206 82 K C 2.290 178.894 176.600 0.006 0.000 1.050 82 K CA 1.302 57.597 56.287 0.013 0.000 0.935 82 K CB -0.112 32.393 32.500 0.009 0.000 0.715 82 K HN 0.233 nan 8.250 nan 0.000 0.439 83 I N 0.893 121.467 120.570 0.005 0.000 2.179 83 I HA -0.362 3.811 4.170 0.005 0.000 0.242 83 I C 2.435 178.526 176.117 -0.043 0.000 1.088 83 I CA 1.017 62.327 61.300 0.016 0.000 1.357 83 I CB -0.407 37.624 38.000 0.051 0.000 1.051 83 I HN 0.255 nan 8.210 nan 0.000 0.409 84 C N 0.195 119.434 119.300 -0.102 0.000 2.432 84 C HA -0.165 4.298 4.460 0.005 0.000 0.277 84 C C 2.970 177.786 174.990 -0.289 0.000 1.249 84 C CA 0.851 59.675 59.018 -0.323 0.000 1.725 84 C CB -1.183 26.459 27.740 -0.163 0.000 2.028 84 C HN 0.443 nan 8.230 nan 0.000 0.477 85 R N 0.962 121.445 120.500 -0.028 0.000 2.083 85 R HA -0.148 4.195 4.340 0.005 0.000 0.237 85 R C 2.287 178.613 176.300 0.044 0.000 1.137 85 R CA 1.853 57.995 56.100 0.070 0.000 0.951 85 R CB -0.454 29.889 30.300 0.073 0.000 0.851 85 R HN 0.498 nan 8.270 nan 0.000 0.434 86 A N -0.242 122.586 122.820 0.014 0.000 1.908 86 A HA -0.154 4.169 4.320 0.005 0.000 0.218 86 A C 2.176 179.780 177.584 0.034 0.000 1.181 86 A CA 2.107 54.163 52.037 0.033 0.000 0.627 86 A CB -0.883 18.137 19.000 0.035 0.000 0.818 86 A HN 0.464 nan 8.150 nan 0.000 0.445 87 T N -0.463 114.073 114.554 -0.031 0.000 2.777 87 T HA -0.081 4.273 4.350 0.005 0.000 0.266 87 T C 1.493 176.157 174.700 -0.060 0.000 1.040 87 T CA 1.559 63.621 62.100 -0.064 0.000 1.141 87 T CB -0.394 68.353 68.868 -0.202 0.000 0.868 87 T HN 0.394 nan 8.240 nan 0.000 0.444 88 F N 1.619 121.582 119.950 0.022 0.000 2.259 88 F HA 0.147 4.676 4.527 0.002 0.000 0.298 88 F C 2.236 178.043 175.800 0.011 0.000 1.088 88 F CA 0.255 58.256 58.000 0.002 0.000 1.358 88 F CB -0.570 38.430 39.000 -0.000 0.000 1.040 88 F HN 0.084 nan 8.300 nan 0.000 0.505 89 K N 0.005 120.517 120.400 0.188 0.000 2.209 89 K HA -0.067 4.256 4.320 0.005 0.000 0.204 89 K C 2.062 178.717 176.600 0.092 0.000 1.048 89 K CA 1.101 57.458 56.287 0.116 0.000 0.940 89 K CB -0.366 32.185 32.500 0.085 0.000 0.729 89 K HN 0.203 nan 8.250 nan 0.000 0.451 90 A N 0.178 123.053 122.820 0.091 0.000 2.206 90 A HA 0.142 4.465 4.320 0.005 0.000 0.211 90 A C 1.442 179.072 177.584 0.076 0.000 1.158 90 A CA 1.071 53.154 52.037 0.078 0.000 0.761 90 A CB -0.140 18.908 19.000 0.081 0.000 0.801 90 A HN 0.431 nan 8.150 nan 0.000 0.473 91 G N -2.360 106.497 108.800 0.095 0.000 2.192 91 G HA2 0.167 4.130 3.960 0.005 0.000 0.193 91 G HA3 0.167 4.130 3.960 0.005 0.000 0.193 91 G C 0.423 175.376 174.900 0.089 0.000 0.999 91 G CA 0.035 45.185 45.100 0.083 0.000 0.659 91 G HN 1.509 nan 8.290 nan 0.000 0.503 92 A N 0.572 123.455 122.820 0.106 0.000 2.540 92 A HA 0.474 4.797 4.320 0.005 0.000 0.239 92 A C 1.202 178.891 177.584 0.176 0.000 1.061 92 A CA 1.024 53.112 52.037 0.084 0.000 0.758 92 A CB 0.221 19.211 19.000 -0.018 0.000 0.991 92 A HN 0.278 nan 8.150 nan 0.000 0.502 93 D N 0.839 121.288 120.400 0.082 0.000 2.234 93 D HA 0.233 4.877 4.640 0.005 0.000 0.205 93 D C 0.736 177.092 176.300 0.093 0.000 0.962 93 D CA 1.728 55.756 54.000 0.047 0.000 0.855 93 D CB 0.265 41.077 40.800 0.019 0.000 0.951 93 D HN 0.712 nan 8.370 nan 0.000 0.500 94 A N 0.166 123.091 122.820 0.175 0.000 2.609 94 A HA 0.678 5.001 4.320 0.005 0.000 0.291 94 A C -1.566 176.115 177.584 0.162 0.000 1.096 94 A CA -0.590 51.609 52.037 0.269 0.000 0.684 94 A CB 1.989 21.167 19.000 0.297 0.000 1.282 94 A HN 0.078 nan 8.150 nan 0.000 0.412 95 I N 0.572 121.251 120.570 0.181 0.000 2.686 95 I HA 0.574 4.747 4.170 0.005 0.000 0.295 95 I C -1.527 174.591 176.117 0.001 0.000 1.114 95 I CA -1.053 60.194 61.300 -0.089 0.000 1.038 95 I CB 1.641 39.496 38.000 -0.242 0.000 1.238 95 I HN 0.620 nan 8.210 nan 0.000 0.420 96 I N 7.570 128.072 120.570 -0.113 0.000 2.331 96 I HA 0.382 4.555 4.170 0.005 0.000 0.292 96 I C -0.517 175.578 176.117 -0.037 0.000 0.998 96 I CA -0.681 60.592 61.300 -0.044 0.000 1.267 96 I CB 1.538 39.462 38.000 -0.126 0.000 1.386 96 I HN 0.315 nan 8.210 nan 0.000 0.476 97 V N 3.051 122.963 119.914 -0.004 0.000 2.656 97 V HA 0.488 4.612 4.120 0.005 0.000 0.307 97 V C -0.140 175.952 176.094 -0.003 0.000 1.051 97 V CA -0.801 61.498 62.300 -0.002 0.000 0.893 97 V CB 1.597 33.431 31.823 0.019 0.000 0.999 97 V HN 0.552 nan 8.190 nan 0.000 0.426 98 H N 2.924 121.997 119.070 0.005 0.000 2.815 98 H HA 0.315 4.873 4.556 0.003 0.000 0.350 98 H C 1.214 176.498 175.328 -0.072 0.000 1.080 98 H CA 1.159 57.203 56.048 -0.005 0.000 1.433 98 H CB 2.028 31.720 29.762 -0.118 0.000 1.432 98 H HN 1.038 nan 8.280 nan 0.000 0.592 99 G N 2.924 111.833 108.800 0.183 0.000 2.744 99 G HA2 -0.151 3.812 3.960 0.005 0.000 0.211 99 G HA3 -0.151 3.812 3.960 0.005 0.000 0.211 99 G C 1.401 176.343 174.900 0.070 0.000 1.146 99 G CA 0.010 45.171 45.100 0.102 0.000 0.787 99 G HN 0.624 nan 8.290 nan 0.000 0.534 100 F N 2.168 122.186 119.950 0.113 0.000 2.269 100 F HA 0.111 4.639 4.527 0.002 0.000 0.301 100 F C -0.426 175.383 175.800 0.015 0.000 1.082 100 F CA 0.229 58.255 58.000 0.043 0.000 1.360 100 F CB -1.552 37.445 39.000 -0.004 0.000 1.041 100 F HN 0.022 nan 8.300 nan 0.000 0.512 101 P HA 0.233 nan 4.420 nan 0.000 0.242 101 P C 0.553 177.799 177.300 -0.090 0.000 1.197 101 P CA 1.220 64.154 63.100 -0.276 0.000 0.765 101 P CB -0.200 31.270 31.700 -0.384 0.000 0.936 102 G N -0.989 107.784 108.800 -0.044 0.000 2.592 102 G HA2 0.027 3.990 3.960 0.005 0.000 0.684 102 G HA3 0.027 3.990 3.960 0.005 0.000 0.684 102 G C 0.779 175.678 174.900 -0.002 0.000 1.291 102 G CA -0.428 44.672 45.100 0.000 0.000 0.891 102 G HN 0.131 nan 8.290 nan 0.000 0.544 103 A N -0.474 122.353 122.820 0.012 0.000 1.898 103 A HA 0.098 4.421 4.320 0.005 0.000 0.216 103 A C 2.169 179.757 177.584 0.007 0.000 1.181 103 A CA 2.603 54.649 52.037 0.015 0.000 0.620 103 A CB -0.627 18.385 19.000 0.021 0.000 0.819 103 A HN 1.447 nan 8.150 nan 0.000 0.442 104 D N -0.081 120.320 120.400 0.003 0.000 2.144 104 D HA -0.101 4.542 4.640 0.005 0.000 0.199 104 D C 1.809 178.106 176.300 -0.004 0.000 0.984 104 D CA 1.681 55.682 54.000 0.001 0.000 0.834 104 D CB -0.928 39.872 40.800 0.001 0.000 0.955 104 D HN 0.293 nan 8.370 nan 0.000 0.465 105 S N -0.303 115.388 115.700 -0.015 0.000 2.383 105 S HA -0.064 4.409 4.470 0.005 0.000 0.227 105 S C 2.213 176.805 174.600 -0.014 0.000 1.026 105 S CA 0.814 58.999 58.200 -0.024 0.000 0.981 105 S CB -0.202 62.964 63.200 -0.056 0.000 0.818 105 S HN 0.205 nan 8.310 nan 0.000 0.472 106 V N 1.698 121.606 119.914 -0.010 0.000 2.358 106 V HA -0.104 4.019 4.120 0.005 0.000 0.246 106 V C 2.454 178.552 176.094 0.008 0.000 1.047 106 V CA 1.641 63.941 62.300 0.000 0.000 1.035 106 V CB -0.572 31.253 31.823 0.004 0.000 0.658 106 V HN 0.376 nan 8.190 nan 0.000 0.452 107 R N 0.319 120.824 120.500 0.008 0.000 2.096 107 R HA -0.170 4.173 4.340 0.005 0.000 0.235 107 R C 2.305 178.616 176.300 0.018 0.000 1.127 107 R CA 1.548 57.655 56.100 0.011 0.000 0.968 107 R CB -0.434 29.872 30.300 0.010 0.000 0.861 107 R HN 0.491 nan 8.270 nan 0.000 0.440 108 A N 0.459 123.289 122.820 0.016 0.000 1.917 108 A HA -0.230 4.093 4.320 0.005 0.000 0.219 108 A C 2.457 180.065 177.584 0.040 0.000 1.182 108 A CA 1.802 53.853 52.037 0.023 0.000 0.633 108 A CB -0.951 18.058 19.000 0.015 0.000 0.819 108 A HN 0.608 nan 8.150 nan 0.000 0.448 109 C N -0.838 118.487 119.300 0.042 0.000 2.446 109 C HA -0.001 4.463 4.460 0.005 0.000 0.277 109 C C 2.600 177.650 174.990 0.101 0.000 1.275 109 C CA 0.818 59.881 59.018 0.075 0.000 1.727 109 C CB -1.570 26.205 27.740 0.058 0.000 2.010 109 C HN 0.624 nan 8.230 nan 0.000 0.486 110 L N 1.423 122.679 121.223 0.055 0.000 2.079 110 L HA -0.186 4.157 4.340 0.005 0.000 0.210 110 L C 2.394 179.285 176.870 0.035 0.000 1.081 110 L CA 1.412 56.273 54.840 0.035 0.000 0.752 110 L CB -0.802 41.262 42.059 0.008 0.000 0.896 110 L HN 0.429 nan 8.230 nan 0.000 0.433 111 N N -0.162 118.561 118.700 0.039 0.000 2.084 111 N HA -0.148 4.595 4.740 0.005 0.000 0.190 111 N C 1.868 177.406 175.510 0.047 0.000 1.030 111 N CA 1.368 54.438 53.050 0.032 0.000 0.849 111 N CB -0.535 37.970 38.487 0.031 0.000 1.012 111 N HN 0.123 nan 8.380 nan 0.000 0.423 112 V N 1.443 121.412 119.914 0.092 0.000 2.427 112 V HA -0.127 3.997 4.120 0.005 0.000 0.248 112 V C 2.402 178.566 176.094 0.117 0.000 1.051 112 V CA 1.617 64.002 62.300 0.141 0.000 1.048 112 V CB -1.009 30.945 31.823 0.218 0.000 0.666 112 V HN 0.282 nan 8.190 nan 0.000 0.456 113 A N 0.239 123.129 122.820 0.117 0.000 1.933 113 A HA -0.278 4.045 4.320 0.005 0.000 0.218 113 A C 2.212 179.707 177.584 -0.149 0.000 1.175 113 A CA 2.156 54.122 52.037 -0.118 0.000 0.628 113 A CB -0.457 18.526 19.000 -0.028 0.000 0.814 113 A HN 0.623 nan 8.150 nan 0.000 0.444 114 E N 0.275 120.438 120.200 -0.062 0.000 2.028 114 E HA -0.195 4.159 4.350 0.005 0.000 0.191 114 E C 1.879 178.443 176.600 -0.060 0.000 0.988 114 E CA 1.705 58.070 56.400 -0.060 0.000 0.799 114 E CB -0.302 29.381 29.700 -0.029 0.000 0.755 114 E HN 0.686 nan 8.360 nan 0.000 0.447 115 E N -0.412 119.767 120.200 -0.035 0.000 2.070 115 E HA -0.194 4.159 4.350 0.005 0.000 0.197 115 E C 1.904 178.475 176.600 -0.048 0.000 1.004 115 E CA 1.593 57.978 56.400 -0.025 0.000 0.805 115 E CB -0.133 29.571 29.700 0.007 0.000 0.744 115 E HN 0.432 nan 8.360 nan 0.000 0.451 116 M N -1.003 118.545 119.600 -0.087 0.000 2.428 116 M HA 0.169 4.652 4.480 0.005 0.000 0.239 116 M C 0.797 176.985 176.300 -0.188 0.000 1.121 116 M CA 0.378 55.605 55.300 -0.121 0.000 1.019 116 M CB 1.119 33.651 32.600 -0.113 0.000 1.485 116 M HN 0.199 nan 8.290 nan 0.000 0.484 117 G N 2.340 111.024 108.800 -0.193 0.000 2.272 117 G HA2 -0.204 3.759 3.960 0.005 0.000 0.280 117 G HA3 -0.204 3.759 3.960 0.005 0.000 0.280 117 G C -0.110 174.632 174.900 -0.264 0.000 1.067 117 G CA -0.028 44.961 45.100 -0.185 0.000 0.902 117 G HN 0.337 nan 8.290 nan 0.000 0.500 118 R N -0.741 119.503 120.500 -0.427 0.000 3.084 118 R HA 0.778 5.122 4.340 0.005 0.000 0.234 118 R C -0.158 175.935 176.300 -0.344 0.000 1.433 118 R CA -0.814 54.969 56.100 -0.528 0.000 1.053 118 R CB 0.606 30.150 30.300 -1.261 0.000 1.449 118 R HN 0.292 nan 8.270 nan 0.000 0.505 119 E N 0.556 120.640 120.200 -0.194 0.000 2.256 119 E HA 0.437 4.790 4.350 0.005 0.000 0.267 119 E C -0.871 175.811 176.600 0.136 0.000 0.892 119 E CA -0.931 55.445 56.400 -0.040 0.000 0.775 119 E CB 2.732 32.424 29.700 -0.012 0.000 1.207 119 E HN 0.103 nan 8.360 nan 0.000 0.420 120 V N 2.803 122.751 119.914 0.056 0.000 2.459 120 V HA 0.380 4.503 4.120 0.005 0.000 0.295 120 V C -0.802 175.285 176.094 -0.011 0.000 1.029 120 V CA -0.643 61.723 62.300 0.110 0.000 0.874 120 V CB 0.756 32.611 31.823 0.053 0.000 0.985 120 V HN 0.467 nan 8.190 nan 0.000 0.438 121 F N 4.626 124.542 119.950 -0.056 0.000 2.427 121 F HA 0.539 5.074 4.527 0.013 0.000 0.346 121 F C -0.067 175.663 175.800 -0.116 0.000 1.120 121 F CA -0.758 57.187 58.000 -0.091 0.000 1.033 121 F CB 1.643 40.625 39.000 -0.031 0.000 1.126 121 F HN 0.281 nan 8.300 nan 0.000 0.462 122 L N 5.424 126.594 121.223 -0.087 0.000 2.281 122 L HA 0.411 4.755 4.340 0.005 0.000 0.285 122 L C -0.792 176.136 176.870 0.097 0.000 1.074 122 L CA -0.547 54.273 54.840 -0.034 0.000 0.817 122 L CB 0.586 42.564 42.059 -0.135 0.000 1.168 122 L HN 0.519 nan 8.230 nan 0.000 0.434 123 L N 5.082 126.358 121.223 0.089 0.000 2.325 123 L HA 0.281 4.624 4.340 0.005 0.000 0.284 123 L C 1.278 178.253 176.870 0.175 0.000 1.089 123 L CA 0.761 55.660 54.840 0.099 0.000 0.836 123 L CB 0.696 42.728 42.059 -0.045 0.000 1.184 123 L HN 0.903 nan 8.230 nan 0.000 0.444 124 T N 0.830 115.502 114.554 0.197 0.000 3.054 124 T HA 0.204 4.557 4.350 0.005 0.000 0.259 124 T C 0.595 175.402 174.700 0.178 0.000 1.092 124 T CA 0.396 62.616 62.100 0.200 0.000 1.121 124 T CB 0.121 69.102 68.868 0.189 0.000 0.912 124 T HN 0.626 nan 8.240 nan 0.000 0.489 125 E N -0.712 119.588 120.200 0.166 0.000 2.416 125 E HA 0.592 4.945 4.350 0.005 0.000 0.280 125 E C -1.908 174.785 176.600 0.155 0.000 1.055 125 E CA -0.903 55.583 56.400 0.143 0.000 0.825 125 E CB 1.807 31.560 29.700 0.088 0.000 1.312 125 E HN 0.237 nan 8.360 nan 0.000 0.452 126 M N 0.691 120.380 119.600 0.149 0.000 2.631 126 M HA 0.375 4.858 4.480 0.005 0.000 0.288 126 M C -0.173 176.191 176.300 0.107 0.000 1.260 126 M CA -0.686 54.729 55.300 0.191 0.000 0.842 126 M CB 2.264 35.083 32.600 0.365 0.000 1.743 126 M HN 0.379 nan 8.290 nan 0.000 0.461 127 S N -1.325 114.459 115.700 0.141 0.000 2.526 127 S HA 0.079 4.552 4.470 0.005 0.000 0.220 127 S C 0.242 174.858 174.600 0.026 0.000 1.017 127 S CA -0.317 57.914 58.200 0.052 0.000 0.930 127 S CB -0.048 63.186 63.200 0.057 0.000 0.856 127 S HN 0.753 nan 8.310 nan 0.000 0.497 128 H N 1.072 120.160 119.070 0.030 0.000 2.913 128 H HA 0.123 4.682 4.556 0.004 0.000 0.365 128 H C -2.430 172.905 175.328 0.011 0.000 1.155 128 H CA -1.020 55.041 56.048 0.023 0.000 1.417 128 H CB -0.455 29.327 29.762 0.034 0.000 1.386 128 H HN -0.099 nan 8.280 nan 0.000 0.614 129 P HA -0.112 nan 4.420 nan 0.000 0.216 129 P C 1.759 178.949 177.300 -0.184 0.000 1.153 129 P CA 2.341 65.387 63.100 -0.090 0.000 0.858 129 P CB -0.407 31.285 31.700 -0.014 0.000 0.789 130 G N -0.152 108.548 108.800 -0.167 0.000 2.498 130 G HA2 -0.213 3.751 3.960 0.005 0.000 0.219 130 G HA3 -0.213 3.751 3.960 0.005 0.000 0.219 130 G C 1.569 176.288 174.900 -0.302 0.000 1.119 130 G CA 0.707 45.716 45.100 -0.152 0.000 0.766 130 G HN 0.332 nan 8.290 nan 0.000 0.552 131 A N 0.685 123.118 122.820 -0.644 0.000 2.024 131 A HA -0.068 4.255 4.320 0.005 0.000 0.220 131 A C 2.147 179.603 177.584 -0.214 0.000 1.164 131 A CA 1.895 53.686 52.037 -0.411 0.000 0.643 131 A CB -0.264 18.483 19.000 -0.421 0.000 0.806 131 A HN 0.372 nan 8.150 nan 0.000 0.451 132 E N 0.182 120.252 120.200 -0.216 0.000 2.204 132 E HA -0.182 4.171 4.350 0.005 0.000 0.195 132 E C 1.825 178.283 176.600 -0.236 0.000 0.990 132 E CA 1.300 57.594 56.400 -0.177 0.000 0.821 132 E CB -0.301 29.307 29.700 -0.153 0.000 0.750 132 E HN 0.732 nan 8.360 nan 0.000 0.477 133 M N -1.325 118.072 119.600 -0.338 0.000 2.099 133 M HA -0.098 4.385 4.480 0.005 0.000 0.262 133 M C 1.368 177.137 176.300 -0.884 0.000 1.067 133 M CA 1.702 56.595 55.300 -0.679 0.000 1.124 133 M CB -0.111 31.975 32.600 -0.856 0.000 1.353 133 M HN 0.077 nan 8.290 nan 0.000 0.410 134 F N -2.134 117.766 119.950 -0.084 0.000 2.671 134 F HA 0.249 4.778 4.527 0.002 0.000 0.303 134 F C 1.811 177.569 175.800 -0.071 0.000 0.935 134 F CA -0.345 57.605 58.000 -0.083 0.000 1.136 134 F CB 0.040 38.965 39.000 -0.126 0.000 0.929 134 F HN -0.134 nan 8.300 nan 0.000 0.659 135 I N 0.555 121.179 120.570 0.090 0.000 2.202 135 I HA -0.257 3.917 4.170 0.005 0.000 0.242 135 I C 2.287 178.436 176.117 0.054 0.000 1.091 135 I CA 1.508 62.851 61.300 0.072 0.000 1.368 135 I CB -0.474 37.571 38.000 0.074 0.000 1.058 135 I HN 0.218 nan 8.210 nan 0.000 0.410 136 Q N 0.527 120.329 119.800 0.003 0.000 2.077 136 Q HA -0.206 4.137 4.340 0.005 0.000 0.206 136 Q C 2.289 178.294 176.000 0.008 0.000 0.989 136 Q CA 1.821 57.620 55.803 -0.006 0.000 0.853 136 Q CB -0.472 28.239 28.738 -0.044 0.000 0.907 136 Q HN 0.657 nan 8.270 nan 0.000 0.418 137 G N -0.043 108.762 108.800 0.009 0.000 2.471 137 G HA2 -0.106 3.857 3.960 0.005 0.000 0.219 137 G HA3 -0.106 3.857 3.960 0.005 0.000 0.219 137 G C 1.243 176.170 174.900 0.045 0.000 1.125 137 G CA 0.735 45.847 45.100 0.020 0.000 0.775 137 G HN 0.402 nan 8.290 nan 0.000 0.548 138 A N 0.325 123.186 122.820 0.069 0.000 2.195 138 A HA 0.659 4.982 4.320 0.005 0.000 0.210 138 A C 2.532 180.170 177.584 0.089 0.000 1.165 138 A CA 1.263 53.353 52.037 0.089 0.000 0.806 138 A CB -0.199 18.875 19.000 0.123 0.000 0.847 138 A HN 0.487 nan 8.150 nan 0.000 0.482 139 A N 0.923 123.788 122.820 0.075 0.000 1.865 139 A HA -0.212 4.111 4.320 0.005 0.000 0.217 139 A C 1.734 179.355 177.584 0.063 0.000 1.191 139 A CA 2.017 54.101 52.037 0.079 0.000 0.623 139 A CB -0.606 18.428 19.000 0.057 0.000 0.826 139 A HN 0.402 nan 8.150 nan 0.000 0.444 140 D N -0.830 119.592 120.400 0.037 0.000 2.123 140 D HA -0.159 4.484 4.640 0.005 0.000 0.196 140 D C 1.906 178.227 176.300 0.036 0.000 0.992 140 D CA 1.567 55.580 54.000 0.022 0.000 0.833 140 D CB -0.366 40.438 40.800 0.007 0.000 0.954 140 D HN 0.734 nan 8.370 nan 0.000 0.455 141 E N 0.029 120.258 120.200 0.048 0.000 2.106 141 E HA -0.118 4.235 4.350 0.005 0.000 0.192 141 E C 2.220 178.865 176.600 0.075 0.000 0.984 141 E CA 0.479 56.912 56.400 0.055 0.000 0.806 141 E CB -0.048 29.685 29.700 0.056 0.000 0.750 141 E HN 0.242 nan 8.360 nan 0.000 0.458 142 I N 0.853 121.481 120.570 0.097 0.000 2.226 142 I HA -0.268 3.905 4.170 0.005 0.000 0.245 142 I C 2.547 178.748 176.117 0.141 0.000 1.100 142 I CA 1.019 62.394 61.300 0.126 0.000 1.374 142 I CB -0.322 37.774 38.000 0.160 0.000 1.057 142 I HN 0.188 nan 8.210 nan 0.000 0.413 143 A N 0.981 123.873 122.820 0.120 0.000 1.877 143 A HA -0.208 4.116 4.320 0.005 0.000 0.216 143 A C 2.383 180.021 177.584 0.090 0.000 1.186 143 A CA 1.526 53.628 52.037 0.109 0.000 0.620 143 A CB -0.571 18.429 19.000 0.000 0.000 0.822 143 A HN 0.331 nan 8.150 nan 0.000 0.443 144 R N -1.210 119.323 120.500 0.056 0.000 2.092 144 R HA -0.063 4.280 4.340 0.005 0.000 0.231 144 R C 2.315 178.658 176.300 0.072 0.000 1.119 144 R CA 1.432 57.560 56.100 0.046 0.000 0.970 144 R CB -0.452 29.867 30.300 0.031 0.000 0.864 144 R HN 0.695 nan 8.270 nan 0.000 0.440 145 M N 0.478 120.129 119.600 0.084 0.000 2.108 145 M HA -0.118 4.366 4.480 0.005 0.000 0.261 145 M C 2.068 178.428 176.300 0.101 0.000 1.066 145 M CA 2.173 57.522 55.300 0.081 0.000 1.107 145 M CB -0.360 32.288 32.600 0.080 0.000 1.356 145 M HN 0.251 nan 8.290 nan 0.000 0.406 146 G N -0.372 108.523 108.800 0.158 0.000 2.421 146 G HA2 -0.177 3.787 3.960 0.005 0.000 0.216 146 G HA3 -0.177 3.787 3.960 0.005 0.000 0.216 146 G C 1.320 176.346 174.900 0.210 0.000 1.171 146 G CA 1.063 46.281 45.100 0.197 0.000 0.775 146 G HN 0.407 nan 8.290 nan 0.000 0.543 147 V N 1.467 121.512 119.914 0.219 0.000 2.343 147 V HA -0.154 3.969 4.120 0.005 0.000 0.247 147 V C 2.475 178.623 176.094 0.091 0.000 1.051 147 V CA 2.146 64.537 62.300 0.151 0.000 1.036 147 V CB -0.427 31.437 31.823 0.068 0.000 0.654 147 V HN 0.265 nan 8.190 nan 0.000 0.451 148 D N -0.112 120.331 120.400 0.072 0.000 2.264 148 D HA -0.060 4.583 4.640 0.005 0.000 0.208 148 D C 1.755 178.081 176.300 0.043 0.000 0.966 148 D CA 1.018 55.047 54.000 0.049 0.000 0.864 148 D CB -0.030 40.795 40.800 0.042 0.000 0.933 148 D HN 0.369 nan 8.370 nan 0.000 0.499 149 L N -0.978 120.276 121.223 0.050 0.000 2.607 149 L HA 0.229 4.572 4.340 0.005 0.000 0.228 149 L C 1.339 178.225 176.870 0.027 0.000 1.123 149 L CA 0.198 55.058 54.840 0.033 0.000 0.890 149 L CB 0.218 42.294 42.059 0.028 0.000 1.103 149 L HN 0.071 nan 8.230 nan 0.000 0.468 150 G N 0.447 109.272 108.800 0.042 0.000 2.148 150 G HA2 -0.258 3.705 3.960 0.005 0.000 0.254 150 G HA3 -0.258 3.705 3.960 0.005 0.000 0.254 150 G C 0.331 175.241 174.900 0.017 0.000 0.981 150 G CA 0.098 45.218 45.100 0.034 0.000 0.670 150 G HN 0.103 nan 8.290 nan 0.000 0.528 151 V N 0.872 120.793 119.914 0.011 0.000 2.617 151 V HA 0.112 4.236 4.120 0.005 0.000 0.304 151 V C 1.557 177.612 176.094 -0.064 0.000 1.040 151 V CA 0.931 63.169 62.300 -0.104 0.000 1.149 151 V CB 1.200 32.884 31.823 -0.231 0.000 0.914 151 V HN 0.287 nan 8.190 nan 0.000 0.487 152 K N 2.513 122.824 120.400 -0.149 0.000 2.348 152 K HA 0.220 4.543 4.320 0.005 0.000 0.194 152 K C 0.249 176.808 176.600 -0.069 0.000 1.052 152 K CA 0.352 56.617 56.287 -0.035 0.000 1.004 152 K CB 0.254 32.713 32.500 -0.069 0.000 0.873 152 K HN 0.625 nan 8.250 nan 0.000 0.523 153 N N 0.390 118.824 118.700 -0.443 0.000 2.284 153 N HA 0.279 5.022 4.740 0.005 0.000 0.300 153 N C -1.138 173.971 175.510 -0.668 0.000 1.047 153 N CA -0.387 52.329 53.050 -0.557 0.000 0.821 153 N CB 1.548 39.235 38.487 -1.332 0.000 1.337 153 N HN -0.140 nan 8.380 nan 0.000 0.482 154 Y N -0.453 119.835 120.300 -0.020 0.000 2.524 154 Y HA 0.447 5.005 4.550 0.013 0.000 0.347 154 Y C -0.175 175.868 175.900 0.239 0.000 1.005 154 Y CA -0.928 57.239 58.100 0.112 0.000 1.025 154 Y CB 1.865 40.358 38.460 0.055 0.000 1.275 154 Y HN 0.095 nan 8.280 nan 0.000 0.460 155 V N 2.088 122.208 119.914 0.343 0.000 2.448 155 V HA 0.874 4.997 4.120 0.005 0.000 0.295 155 V C 0.019 176.216 176.094 0.171 0.000 1.025 155 V CA -0.566 61.872 62.300 0.231 0.000 0.859 155 V CB 1.347 33.261 31.823 0.153 0.000 0.988 155 V HN 0.919 nan 8.190 nan 0.000 0.431 156 G N 4.998 113.871 108.800 0.122 0.000 2.620 156 G HA2 0.764 4.727 3.960 0.005 0.000 0.301 156 G HA3 0.764 4.727 3.960 0.005 0.000 0.301 156 G C -3.311 171.624 174.900 0.058 0.000 1.347 156 G CA -1.713 43.438 45.100 0.085 0.000 0.971 156 G HN 0.499 nan 8.290 nan 0.000 0.488 157 P HA 0.180 nan 4.420 nan 0.000 0.274 157 P C 0.718 178.031 177.300 0.022 0.000 1.231 157 P CA -0.319 62.805 63.100 0.040 0.000 0.790 157 P CB 1.445 33.169 31.700 0.040 0.000 0.951 158 S N -1.458 114.256 115.700 0.024 0.000 2.559 158 S HA -0.016 4.457 4.470 0.005 0.000 0.226 158 S C 1.270 175.879 174.600 0.014 0.000 1.000 158 S CA 0.359 58.572 58.200 0.020 0.000 0.948 158 S CB -1.210 62.008 63.200 0.030 0.000 0.870 158 S HN 0.471 nan 8.310 nan 0.000 0.497 159 T N 0.118 114.678 114.554 0.011 0.000 3.098 159 T HA 0.166 4.519 4.350 0.005 0.000 0.266 159 T C 0.635 175.332 174.700 -0.004 0.000 1.145 159 T CA 0.154 62.258 62.100 0.006 0.000 1.092 159 T CB -0.398 68.475 68.868 0.008 0.000 0.908 159 T HN 0.392 nan 8.240 nan 0.000 0.526 160 R N 0.885 121.376 120.500 -0.014 0.000 2.625 160 R HA 0.298 4.641 4.340 0.005 0.000 0.286 160 R C -2.503 173.764 176.300 -0.055 0.000 1.406 160 R CA -1.913 54.169 56.100 -0.031 0.000 1.052 160 R CB 1.794 32.070 30.300 -0.040 0.000 1.203 160 R HN 0.014 nan 8.270 nan 0.000 0.502 161 P HA -0.306 nan 4.420 nan 0.000 0.217 161 P C 1.212 178.375 177.300 -0.229 0.000 1.158 161 P CA 1.395 64.461 63.100 -0.056 0.000 0.887 161 P CB 0.306 32.029 31.700 0.039 0.000 0.792 162 E N -0.630 119.474 120.200 -0.161 0.000 2.268 162 E HA -0.195 4.158 4.350 0.005 0.000 0.195 162 E C 1.823 178.295 176.600 -0.215 0.000 0.995 162 E CA 1.047 57.330 56.400 -0.195 0.000 0.836 162 E CB -0.580 29.058 29.700 -0.103 0.000 0.763 162 E HN 0.120 nan 8.360 nan 0.000 0.491 163 R N 0.302 120.699 120.500 -0.171 0.000 2.090 163 R HA 0.057 4.400 4.340 0.005 0.000 0.228 163 R C 2.336 178.520 176.300 -0.194 0.000 1.110 163 R CA 0.411 56.426 56.100 -0.142 0.000 0.973 163 R CB -0.859 29.390 30.300 -0.084 0.000 0.869 163 R HN 0.229 nan 8.270 nan 0.000 0.440 164 L N 0.631 121.695 121.223 -0.265 0.000 2.046 164 L HA -0.088 4.256 4.340 0.005 0.000 0.208 164 L C 2.399 178.958 176.870 -0.518 0.000 1.077 164 L CA 1.733 56.387 54.840 -0.310 0.000 0.747 164 L CB -1.054 40.853 42.059 -0.253 0.000 0.896 164 L HN 0.123 nan 8.230 nan 0.000 0.432 165 S N -1.036 114.127 115.700 -0.895 0.000 2.382 165 S HA -0.232 4.241 4.470 0.005 0.000 0.228 165 S C 2.263 176.680 174.600 -0.306 0.000 1.027 165 S CA 1.278 58.983 58.200 -0.825 0.000 0.991 165 S CB -0.154 62.584 63.200 -0.770 0.000 0.823 165 S HN 0.387 nan 8.310 nan 0.000 0.469 166 R N 0.825 121.178 120.500 -0.245 0.000 2.066 166 R HA 0.065 4.408 4.340 0.005 0.000 0.232 166 R C 2.143 178.371 176.300 -0.120 0.000 1.131 166 R CA 1.602 57.619 56.100 -0.140 0.000 0.955 166 R CB -1.271 28.963 30.300 -0.111 0.000 0.851 166 R HN 0.458 nan 8.270 nan 0.000 0.432 167 L N 0.723 121.866 121.223 -0.133 0.000 2.012 167 L HA -0.087 4.256 4.340 0.005 0.000 0.210 167 L C 2.306 179.094 176.870 -0.137 0.000 1.073 167 L CA 2.054 56.820 54.840 -0.124 0.000 0.748 167 L CB -0.797 41.200 42.059 -0.103 0.000 0.891 167 L HN 0.178 nan 8.230 nan 0.000 0.431 168 R N 0.196 120.633 120.500 -0.105 0.000 2.105 168 R HA -0.207 4.137 4.340 0.005 0.000 0.239 168 R C 2.265 178.538 176.300 -0.045 0.000 1.135 168 R CA 1.960 58.032 56.100 -0.046 0.000 0.967 168 R CB -0.664 29.685 30.300 0.082 0.000 0.861 168 R HN 0.646 nan 8.270 nan 0.000 0.442 169 E N -0.247 119.924 120.200 -0.049 0.000 2.085 169 E HA -0.186 4.167 4.350 0.005 0.000 0.194 169 E C 1.853 178.421 176.600 -0.054 0.000 0.994 169 E CA 1.716 58.093 56.400 -0.037 0.000 0.801 169 E CB -0.125 29.552 29.700 -0.038 0.000 0.743 169 E HN 0.465 nan 8.360 nan 0.000 0.453 170 I N 1.295 121.815 120.570 -0.083 0.000 2.233 170 I HA -0.218 3.955 4.170 0.005 0.000 0.243 170 I C 2.573 178.617 176.117 -0.123 0.000 1.093 170 I CA 0.959 62.205 61.300 -0.089 0.000 1.380 170 I CB -0.298 37.645 38.000 -0.096 0.000 1.067 170 I HN 0.280 nan 8.210 nan 0.000 0.413 171 I N -1.024 119.423 120.570 -0.205 0.000 3.251 171 I HA 0.331 4.504 4.170 0.005 0.000 0.277 171 I C 1.082 177.125 176.117 -0.124 0.000 1.268 171 I CA 0.370 61.501 61.300 -0.282 0.000 1.449 171 I CB -0.796 36.814 38.000 -0.650 0.000 1.083 171 I HN 0.247 nan 8.210 nan 0.000 0.464 172 G N 1.684 110.438 108.800 -0.076 0.000 2.795 172 G HA2 -0.209 3.754 3.960 0.005 0.000 0.664 172 G HA3 -0.209 3.754 3.960 0.005 0.000 0.664 172 G C 0.048 174.944 174.900 -0.006 0.000 1.381 172 G CA -0.003 45.082 45.100 -0.025 0.000 0.853 172 G HN 0.294 nan 8.290 nan 0.000 0.545 173 Q N -0.331 119.477 119.800 0.013 0.000 2.389 173 Q HA 0.019 4.362 4.340 0.005 0.000 0.204 173 Q C 1.770 177.794 176.000 0.039 0.000 0.944 173 Q CA 1.580 57.398 55.803 0.025 0.000 0.908 173 Q CB 0.067 28.818 28.738 0.023 0.000 1.002 173 Q HN 0.664 nan 8.270 nan 0.000 0.493 174 D N 0.397 120.822 120.400 0.042 0.000 2.249 174 D HA 0.009 4.652 4.640 0.005 0.000 0.205 174 D C 0.386 176.742 176.300 0.094 0.000 0.962 174 D CA 0.296 54.332 54.000 0.059 0.000 0.860 174 D CB 0.173 41.001 40.800 0.045 0.000 0.955 174 D HN -0.044 nan 8.370 nan 0.000 0.505 175 S N 0.332 116.092 115.700 0.099 0.000 2.584 175 S HA 0.113 4.587 4.470 0.005 0.000 0.270 175 S C -0.081 174.651 174.600 0.220 0.000 1.346 175 S CA -0.455 57.849 58.200 0.173 0.000 1.018 175 S CB 0.557 63.864 63.200 0.178 0.000 0.899 175 S HN 0.069 nan 8.310 nan 0.000 0.542 176 F N 2.383 122.387 119.950 0.089 0.000 2.410 176 F HA 0.590 5.117 4.527 -0.000 0.000 0.349 176 F C -0.575 175.314 175.800 0.149 0.000 1.117 176 F CA -0.991 57.052 58.000 0.072 0.000 1.104 176 F CB 0.712 39.704 39.000 -0.013 0.000 1.122 176 F HN 0.327 nan 8.300 nan 0.000 0.483 177 L N 8.588 129.621 121.223 -0.317 0.000 2.381 177 L HA 0.644 4.987 4.340 0.005 0.000 0.274 177 L C -1.123 175.595 176.870 -0.253 0.000 0.988 177 L CA -0.707 54.061 54.840 -0.120 0.000 0.824 177 L CB 1.481 43.518 42.059 -0.037 0.000 1.263 177 L HN 0.568 nan 8.230 nan 0.000 0.410 178 I N 1.118 121.676 120.570 -0.021 0.000 2.693 178 I HA 0.907 5.080 4.170 0.005 0.000 0.303 178 I C -0.626 175.510 176.117 0.031 0.000 1.025 178 I CA -0.441 60.849 61.300 -0.017 0.000 1.086 178 I CB 2.166 40.210 38.000 0.073 0.000 1.268 178 I HN 0.642 nan 8.210 nan 0.000 0.440 179 S N 3.983 119.692 115.700 0.014 0.000 2.550 179 S HA 0.622 5.096 4.470 0.005 0.000 0.270 179 S C -2.897 171.715 174.600 0.020 0.000 1.145 179 S CA -1.040 57.175 58.200 0.026 0.000 0.852 179 S CB 2.096 65.314 63.200 0.030 0.000 1.119 179 S HN 0.537 nan 8.310 nan 0.000 0.465 180 P HA 0.288 nan 4.420 nan 0.000 0.266 180 P C -0.263 177.047 177.300 0.016 0.000 1.193 180 P CA 0.262 63.373 63.100 0.019 0.000 0.770 180 P CB 0.377 32.092 31.700 0.024 0.000 0.836 190 G N 1.528 110.327 108.800 -0.002 0.000 2.421 190 G HA2 -0.243 3.721 3.960 0.005 0.000 0.216 190 G HA3 -0.243 3.721 3.960 0.005 0.000 0.216 190 G C 1.280 176.170 174.900 -0.016 0.000 1.171 190 G CA 1.518 46.611 45.100 -0.012 0.000 0.775 190 G HN 0.635 nan 8.290 nan 0.000 0.543 191 E N -0.468 119.738 120.200 0.009 0.000 2.230 191 E HA -0.008 4.345 4.350 0.005 0.000 0.192 191 E C 2.232 178.877 176.600 0.076 0.000 0.987 191 E CA 1.156 57.571 56.400 0.025 0.000 0.841 191 E CB -0.605 29.141 29.700 0.077 0.000 0.783 191 E HN 0.242 nan 8.360 nan 0.000 0.481 192 T N 2.155 116.761 114.554 0.086 0.000 2.684 192 T HA -0.106 4.247 4.350 0.005 0.000 0.267 192 T C 1.747 176.497 174.700 0.083 0.000 1.036 192 T CA 1.171 63.345 62.100 0.124 0.000 1.148 192 T CB -0.213 68.696 68.868 0.068 0.000 0.863 192 T HN 0.154 nan 8.240 nan 0.000 0.436 193 L N 0.598 121.822 121.223 0.002 0.000 2.551 193 L HA 0.054 4.397 4.340 0.005 0.000 0.228 193 L C 2.530 179.325 176.870 -0.124 0.000 1.153 193 L CA 0.574 55.390 54.840 -0.040 0.000 0.851 193 L CB -0.401 41.637 42.059 -0.035 0.000 0.959 193 L HN 0.192 nan 8.230 nan 0.000 0.451 194 R N -0.662 119.695 120.500 -0.239 0.000 2.189 194 R HA -0.069 4.274 4.340 0.005 0.000 0.223 194 R C 1.416 177.289 176.300 -0.712 0.000 1.092 194 R CA 1.240 57.023 56.100 -0.529 0.000 0.989 194 R CB -0.026 29.821 30.300 -0.754 0.000 0.876 194 R HN 0.340 nan 8.270 nan 0.000 0.457 195 F N -0.442 119.489 119.950 -0.031 0.000 2.577 195 F HA 0.338 4.866 4.527 0.003 0.000 0.276 195 F C 1.075 176.840 175.800 -0.059 0.000 1.032 195 F CA -0.530 57.447 58.000 -0.039 0.000 1.297 195 F CB -0.002 38.977 39.000 -0.036 0.000 1.061 195 F HN -0.159 nan 8.300 nan 0.000 0.680 196 A N 0.658 123.545 122.820 0.112 0.000 2.340 196 A HA 0.222 4.545 4.320 0.005 0.000 0.268 196 A C 0.664 178.195 177.584 -0.088 0.000 1.100 196 A CA -0.310 51.722 52.037 -0.008 0.000 0.803 196 A CB 0.151 19.150 19.000 -0.002 0.000 1.043 196 A HN 0.276 nan 8.150 nan 0.000 0.488 197 D N 0.376 120.639 120.400 -0.229 0.000 2.194 197 D HA 0.222 4.865 4.640 0.005 0.000 0.204 197 D C 0.659 176.869 176.300 -0.150 0.000 0.964 197 D CA 1.755 55.609 54.000 -0.242 0.000 0.846 197 D CB 0.291 40.772 40.800 -0.532 0.000 0.962 197 D HN 0.673 nan 8.370 nan 0.000 0.490 198 A N 0.502 123.215 122.820 -0.179 0.000 2.572 198 A HA 0.606 4.929 4.320 0.005 0.000 0.295 198 A C -0.817 176.753 177.584 -0.023 0.000 1.072 198 A CA -0.804 51.212 52.037 -0.035 0.000 0.691 198 A CB 1.314 20.356 19.000 0.070 0.000 1.291 198 A HN 0.107 nan 8.150 nan 0.000 0.404 199 I N -1.096 119.479 120.570 0.008 0.000 2.648 199 I HA 0.783 4.957 4.170 0.005 0.000 0.304 199 I C -0.918 175.210 176.117 0.017 0.000 1.009 199 I CA -1.001 60.305 61.300 0.010 0.000 1.114 199 I CB 1.696 39.701 38.000 0.009 0.000 1.293 199 I HN 0.465 nan 8.210 nan 0.000 0.449 200 I N 4.044 124.622 120.570 0.014 0.000 2.354 200 I HA 0.648 4.821 4.170 0.005 0.000 0.292 200 I C 0.018 176.144 176.117 0.016 0.000 0.989 200 I CA -0.479 60.830 61.300 0.015 0.000 1.188 200 I CB 1.744 39.748 38.000 0.006 0.000 1.342 200 I HN 0.785 nan 8.210 nan 0.000 0.457 201 A N 4.304 127.137 122.820 0.021 0.000 2.343 201 A HA 0.831 5.154 4.320 0.005 0.000 0.316 201 A C 0.204 177.810 177.584 0.037 0.000 1.104 201 A CA -0.241 51.803 52.037 0.012 0.000 0.768 201 A CB 1.355 20.355 19.000 -0.001 0.000 1.213 201 A HN 0.851 nan 8.150 nan 0.000 0.456 202 G N 0.657 109.461 108.800 0.006 0.000 2.560 202 G HA2 0.166 4.129 3.960 0.005 0.000 0.212 202 G HA3 0.166 4.129 3.960 0.005 0.000 0.212 202 G C 1.064 175.700 174.900 -0.441 0.000 2.038 202 G CA -0.035 45.097 45.100 0.053 0.000 0.728 202 G HN 0.644 nan 8.290 nan 0.000 0.784 203 R N 0.797 120.888 120.500 -0.682 0.000 2.091 203 R HA -0.062 4.282 4.340 0.005 0.000 0.238 203 R C 2.809 178.820 176.300 -0.481 0.000 1.136 203 R CA 1.569 57.114 56.100 -0.925 0.000 0.959 203 R CB -0.508 29.516 30.300 -0.461 0.000 0.856 203 R HN 0.304 nan 8.270 nan 0.000 0.437 204 S N 0.685 116.227 115.700 -0.264 0.000 2.423 204 S HA -0.160 4.313 4.470 0.005 0.000 0.238 204 S C 1.853 176.375 174.600 -0.129 0.000 1.028 204 S CA 1.277 59.386 58.200 -0.151 0.000 1.000 204 S CB -0.161 62.981 63.200 -0.095 0.000 0.797 204 S HN 0.292 nan 8.310 nan 0.000 0.487 205 I N -0.413 120.071 120.570 -0.142 0.000 2.900 205 I HA 0.008 4.181 4.170 0.005 0.000 0.251 205 I C 2.131 178.240 176.117 -0.013 0.000 1.102 205 I CA 0.519 61.790 61.300 -0.048 0.000 1.457 205 I CB -0.379 37.632 38.000 0.020 0.000 1.285 205 I HN 0.357 nan 8.210 nan 0.000 0.459 206 Y N 0.912 121.221 120.300 0.014 0.000 2.561 206 Y HA 0.196 4.748 4.550 0.004 0.000 0.291 206 Y C 1.595 177.507 175.900 0.020 0.000 1.141 206 Y CA 0.615 58.727 58.100 0.020 0.000 1.303 206 Y CB -0.772 37.705 38.460 0.028 0.000 1.015 206 Y HN 0.041 nan 8.280 nan 0.000 0.547 207 L N 0.858 122.028 121.223 -0.087 0.000 2.769 207 L HA 0.516 4.860 4.340 0.005 0.000 0.240 207 L C 0.734 177.596 176.870 -0.015 0.000 1.163 207 L CA -0.305 54.527 54.840 -0.014 0.000 0.962 207 L CB -0.172 41.834 42.059 -0.087 0.000 1.258 207 L HN 0.288 nan 8.230 nan 0.000 0.513 208 A N -0.420 122.393 122.820 -0.011 0.000 2.304 208 A HA 0.234 4.558 4.320 0.005 0.000 0.301 208 A C 0.679 178.273 177.584 0.017 0.000 1.132 208 A CA -0.511 51.523 52.037 -0.006 0.000 0.819 208 A CB 0.547 19.538 19.000 -0.015 0.000 1.094 208 A HN 0.167 nan 8.150 nan 0.000 0.492 209 D N 0.580 120.988 120.400 0.013 0.000 2.117 209 D HA -0.113 4.530 4.640 0.005 0.000 0.197 209 D C 0.072 176.386 176.300 0.024 0.000 0.987 209 D CA 1.486 55.497 54.000 0.019 0.000 0.829 209 D CB 0.146 40.953 40.800 0.013 0.000 0.961 209 D HN 0.491 nan 8.370 nan 0.000 0.460 210 N N 0.099 118.812 118.700 0.021 0.000 2.776 210 N HA 0.147 4.890 4.740 0.005 0.000 0.245 210 N C -2.112 173.419 175.510 0.034 0.000 1.121 210 N CA -1.979 51.089 53.050 0.029 0.000 0.852 210 N CB 1.721 40.224 38.487 0.026 0.000 1.142 210 N HN -0.251 nan 8.380 nan 0.000 0.514 211 P HA -0.119 nan 4.420 nan 0.000 0.216 211 P C 0.986 178.332 177.300 0.076 0.000 1.153 211 P CA 1.281 64.412 63.100 0.053 0.000 0.858 211 P CB 0.312 32.051 31.700 0.065 0.000 0.789 212 A N -0.306 122.580 122.820 0.111 0.000 1.978 212 A HA -0.144 4.179 4.320 0.005 0.000 0.220 212 A C 2.288 179.973 177.584 0.168 0.000 1.170 212 A CA 2.169 54.346 52.037 0.232 0.000 0.636 212 A CB -1.521 17.605 19.000 0.211 0.000 0.810 212 A HN 0.222 nan 8.150 nan 0.000 0.448 213 A N -0.232 122.628 122.820 0.067 0.000 1.854 213 A HA 0.262 4.585 4.320 0.005 0.000 0.214 213 A C 2.533 180.080 177.584 -0.061 0.000 1.192 213 A CA 1.819 53.855 52.037 -0.003 0.000 0.611 213 A CB -1.123 17.882 19.000 0.007 0.000 0.832 213 A HN 1.059 nan 8.150 nan 0.000 0.442 214 A N 0.044 122.843 122.820 -0.036 0.000 1.908 214 A HA 0.078 4.401 4.320 0.005 0.000 0.218 214 A C 2.500 180.032 177.584 -0.086 0.000 1.181 214 A CA 2.392 54.398 52.037 -0.052 0.000 0.627 214 A CB -1.066 17.914 19.000 -0.033 0.000 0.818 214 A HN 1.052 nan 8.150 nan 0.000 0.445 215 A N -0.153 122.615 122.820 -0.087 0.000 1.858 215 A HA 0.149 4.472 4.320 0.005 0.000 0.216 215 A C 2.564 179.936 177.584 -0.353 0.000 1.190 215 A CA 2.301 54.255 52.037 -0.137 0.000 0.617 215 A CB -1.242 17.756 19.000 -0.002 0.000 0.827 215 A HN 1.196 nan 8.150 nan 0.000 0.443 216 A N -0.538 121.910 122.820 -0.619 0.000 1.948 216 A HA 0.016 4.339 4.320 0.005 0.000 0.220 216 A C 2.402 179.783 177.584 -0.338 0.000 1.177 216 A CA 2.221 53.804 52.037 -0.756 0.000 0.636 216 A CB -1.444 17.182 19.000 -0.624 0.000 0.815 216 A HN 0.790 nan 8.150 nan 0.000 0.449 217 G N -0.112 108.560 108.800 -0.213 0.000 2.404 217 G HA2 -0.173 3.790 3.960 0.005 0.000 0.215 217 G HA3 -0.173 3.790 3.960 0.005 0.000 0.215 217 G C 1.536 176.371 174.900 -0.107 0.000 1.174 217 G CA 1.044 46.068 45.100 -0.127 0.000 0.780 217 G HN 0.484 nan 8.290 nan 0.000 0.537 218 I N 0.716 121.222 120.570 -0.108 0.000 2.163 218 I HA -0.194 3.979 4.170 0.005 0.000 0.243 218 I C 2.659 178.732 176.117 -0.074 0.000 1.085 218 I CA 1.015 62.269 61.300 -0.076 0.000 1.347 218 I CB -0.220 37.742 38.000 -0.063 0.000 1.044 218 I HN 0.152 nan 8.210 nan 0.000 0.408 219 I N 0.351 120.857 120.570 -0.107 0.000 2.361 219 I HA -0.236 3.937 4.170 0.005 0.000 0.251 219 I C 2.437 178.514 176.117 -0.067 0.000 1.133 219 I CA 1.004 62.255 61.300 -0.082 0.000 1.413 219 I CB -0.404 37.529 38.000 -0.112 0.000 1.073 219 I HN 0.255 nan 8.210 nan 0.000 0.424 220 E N 0.651 120.802 120.200 -0.083 0.000 2.072 220 E HA -0.128 4.225 4.350 0.005 0.000 0.191 220 E C 2.367 178.942 176.600 -0.041 0.000 0.985 220 E CA 1.132 57.498 56.400 -0.057 0.000 0.801 220 E CB -0.379 29.285 29.700 -0.061 0.000 0.750 220 E HN 0.340 nan 8.360 nan 0.000 0.452 221 S N 0.959 116.634 115.700 -0.042 0.000 2.399 221 S HA -0.057 4.416 4.470 0.005 0.000 0.231 221 S C 2.037 176.622 174.600 -0.026 0.000 1.022 221 S CA 0.667 58.848 58.200 -0.032 0.000 0.983 221 S CB -0.202 62.979 63.200 -0.031 0.000 0.803 221 S HN 0.235 nan 8.310 nan 0.000 0.480 222 I N 0.840 121.394 120.570 -0.027 0.000 2.756 222 I HA -0.078 4.095 4.170 0.005 0.000 0.262 222 I C 0.621 176.729 176.117 -0.016 0.000 1.225 222 I CA 0.407 61.695 61.300 -0.019 0.000 1.472 222 I CB -0.367 37.624 38.000 -0.014 0.000 1.094 222 I HN 0.241 nan 8.210 nan 0.000 0.454 223 K N 0.000 120.389 120.400 -0.018 0.000 2.780 223 K HA 0.000 4.323 4.320 0.005 0.000 0.191 223 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 223 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543