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 2zfd_1_A DATA FIRST_RESID 32 DATA SEQUENCE DPELLARDTV FSVSEIEALY ELFKKISSAV IDDGLINKEE FQLALFKTNK DATA SEQUENCE KESLFADRVF DLFDTKHNGI LGFEEFARAL SVFHPNAPID DKIHFSFQLY DATA SEQUENCE DLKQQGFIER QEVKQMVVAT LAESGMNLKD TVIEDIIDKT FEEADTKHDG DATA SEQUENCE KIDKEEWRSL VLRHPSLLKN MTLQYLKDIT TTF 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.281 176.300 -0.032 0.000 2.045 32 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 32 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 33 P HA 0.159 nan 4.420 nan 0.000 0.237 33 P C 1.372 178.683 177.300 0.018 0.000 1.178 33 P CA 1.408 64.513 63.100 0.007 0.000 0.766 33 P CB 0.323 32.027 31.700 0.007 0.000 0.876 34 E N 0.740 120.943 120.200 0.005 0.000 2.106 34 E HA -0.040 4.308 4.350 -0.003 0.000 0.192 34 E C 2.413 179.015 176.600 0.004 0.000 0.984 34 E CA 1.557 57.961 56.400 0.007 0.000 0.806 34 E CB -1.540 28.160 29.700 -0.000 0.000 0.750 34 E HN 0.276 nan 8.360 nan 0.000 0.458 35 L N 0.230 121.451 121.223 -0.002 0.000 1.994 35 L HA 0.148 4.487 4.340 -0.003 0.000 0.208 35 L C 3.028 179.893 176.870 -0.009 0.000 1.071 35 L CA 2.237 57.072 54.840 -0.009 0.000 0.745 35 L CB -1.392 40.659 42.059 -0.014 0.000 0.892 35 L HN 0.504 nan 8.230 nan 0.000 0.431 36 L N -0.323 120.898 121.223 -0.003 0.000 2.083 36 L HA -0.142 4.197 4.340 -0.003 0.000 0.209 36 L C 3.187 180.074 176.870 0.028 0.000 1.083 36 L CA 1.144 55.979 54.840 -0.008 0.000 0.752 36 L CB -0.674 41.368 42.059 -0.027 0.000 0.899 36 L HN 0.550 nan 8.230 nan 0.000 0.433 37 A N 0.455 123.301 122.820 0.044 0.000 1.902 37 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 37 A C 2.703 180.300 177.584 0.022 0.000 1.181 37 A CA 2.208 54.281 52.037 0.060 0.000 0.623 37 A CB -0.793 18.239 19.000 0.055 0.000 0.818 37 A HN 0.394 nan 8.150 nan 0.000 0.443 38 R N 0.031 120.533 120.500 0.003 0.000 2.081 38 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 38 R C 1.693 177.977 176.300 -0.027 0.000 1.131 38 R CA 2.022 58.114 56.100 -0.014 0.000 0.960 38 R CB -1.441 28.850 30.300 -0.015 0.000 0.856 38 R HN 0.618 nan 8.270 nan 0.000 0.436 39 D N -0.141 120.243 120.400 -0.026 0.000 2.347 39 D HA 0.002 4.641 4.640 -0.003 0.000 0.213 39 D C 0.900 177.168 176.300 -0.053 0.000 0.985 39 D CA 1.448 55.423 54.000 -0.040 0.000 0.879 39 D CB 0.275 41.050 40.800 -0.041 0.000 0.919 39 D HN 0.690 nan 8.370 nan 0.000 0.526 40 T N -2.635 111.894 114.554 -0.041 0.000 2.905 40 T HA 0.376 4.725 4.350 -0.003 0.000 0.283 40 T C 1.129 175.729 174.700 -0.167 0.000 1.031 40 T CA -0.645 61.404 62.100 -0.084 0.000 1.002 40 T CB 1.754 70.655 68.868 0.055 0.000 1.200 40 T HN -0.162 nan 8.240 nan 0.000 0.560 41 V N -1.878 117.816 119.914 -0.368 0.000 3.577 41 V HA 0.436 4.555 4.120 -0.003 0.000 0.294 41 V C -0.206 175.560 176.094 -0.547 0.000 1.317 41 V CA -0.387 61.639 62.300 -0.456 0.000 1.169 41 V CB -1.892 29.604 31.823 -0.544 0.000 1.011 41 V HN 0.596 nan 8.190 nan 0.000 0.426 42 F N 2.225 122.061 119.950 -0.190 0.000 2.375 42 F HA 0.624 5.150 4.527 -0.003 0.000 0.333 42 F C 1.292 177.055 175.800 -0.062 0.000 1.104 42 F CA -0.116 57.816 58.000 -0.113 0.000 1.149 42 F CB 1.220 40.203 39.000 -0.028 0.000 1.190 42 F HN 0.210 nan 8.300 nan 0.000 0.533 43 S N 0.695 116.507 115.700 0.186 0.000 2.624 43 S HA 0.249 4.718 4.470 -0.003 0.000 0.263 43 S C 0.969 175.640 174.600 0.119 0.000 1.287 43 S CA -0.828 57.440 58.200 0.113 0.000 0.990 43 S CB 1.091 64.347 63.200 0.093 0.000 0.950 43 S HN 0.401 nan 8.310 nan 0.000 0.561 44 V N 1.635 121.594 119.914 0.076 0.000 2.287 44 V HA -0.174 3.944 4.120 -0.003 0.000 0.248 44 V C 2.846 178.980 176.094 0.066 0.000 1.053 44 V CA 2.505 64.843 62.300 0.063 0.000 1.027 44 V CB -1.385 30.462 31.823 0.040 0.000 0.646 44 V HN 0.967 nan 8.190 nan 0.000 0.447 45 S N -0.701 115.039 115.700 0.067 0.000 2.382 45 S HA -0.229 4.239 4.470 -0.003 0.000 0.228 45 S C 1.917 176.565 174.600 0.079 0.000 1.027 45 S CA 1.654 59.894 58.200 0.067 0.000 0.991 45 S CB -0.276 62.963 63.200 0.064 0.000 0.823 45 S HN 0.709 nan 8.310 nan 0.000 0.469 46 E N 0.565 120.826 120.200 0.103 0.000 2.106 46 E HA -0.068 4.281 4.350 -0.003 0.000 0.192 46 E C 1.871 178.458 176.600 -0.023 0.000 0.984 46 E CA 0.730 57.185 56.400 0.093 0.000 0.806 46 E CB -0.095 29.751 29.700 0.243 0.000 0.750 46 E HN 0.344 nan 8.360 nan 0.000 0.458 47 I N 1.567 122.146 120.570 0.015 0.000 2.226 47 I HA -0.237 3.932 4.170 -0.003 0.000 0.245 47 I C 2.061 178.277 176.117 0.165 0.000 1.100 47 I CA 1.518 62.854 61.300 0.059 0.000 1.374 47 I CB -0.922 37.145 38.000 0.112 0.000 1.057 47 I HN 0.174 nan 8.210 nan 0.000 0.413 48 E N 0.860 121.121 120.200 0.101 0.000 2.077 48 E HA -0.174 4.175 4.350 -0.003 0.000 0.193 48 E C 2.332 179.005 176.600 0.122 0.000 0.989 48 E CA 1.350 57.806 56.400 0.093 0.000 0.800 48 E CB -0.111 29.623 29.700 0.058 0.000 0.746 48 E HN 0.485 nan 8.360 nan 0.000 0.452 49 A N 1.120 124.000 122.820 0.099 0.000 1.898 49 A HA -0.159 4.160 4.320 -0.003 0.000 0.216 49 A C 2.149 179.812 177.584 0.131 0.000 1.181 49 A CA 0.929 53.023 52.037 0.096 0.000 0.620 49 A CB -0.523 18.526 19.000 0.082 0.000 0.819 49 A HN 0.190 nan 8.150 nan 0.000 0.442 50 L N -1.751 119.559 121.223 0.146 0.000 2.127 50 L HA -0.153 4.185 4.340 -0.003 0.000 0.211 50 L C 2.274 179.426 176.870 0.470 0.000 1.089 50 L CA 1.886 56.895 54.840 0.281 0.000 0.757 50 L CB -0.748 41.397 42.059 0.143 0.000 0.899 50 L HN 0.550 nan 8.230 nan 0.000 0.434 51 Y N 0.141 120.500 120.300 0.100 0.000 2.293 51 Y HA -0.194 4.354 4.550 -0.002 0.000 0.291 51 Y C 2.399 178.256 175.900 -0.072 0.000 1.137 51 Y CA 1.546 59.449 58.100 -0.328 0.000 1.202 51 Y CB -0.005 38.079 38.460 -0.627 0.000 0.990 51 Y HN 0.262 nan 8.280 nan 0.000 0.537 52 E N -0.044 120.140 120.200 -0.027 0.000 2.051 52 E HA -0.210 4.138 4.350 -0.003 0.000 0.192 52 E C 2.239 178.802 176.600 -0.062 0.000 0.991 52 E CA 1.225 57.575 56.400 -0.084 0.000 0.799 52 E CB -0.853 28.845 29.700 -0.002 0.000 0.748 52 E HN 0.463 nan 8.360 nan 0.000 0.449 53 L N 0.545 121.803 121.223 0.060 0.000 2.012 53 L HA -0.151 4.188 4.340 -0.003 0.000 0.210 53 L C 2.287 179.160 176.870 0.004 0.000 1.073 53 L CA 1.519 56.414 54.840 0.091 0.000 0.748 53 L CB -0.822 41.385 42.059 0.247 0.000 0.891 53 L HN 0.055 nan 8.230 nan 0.000 0.431 54 F N 0.492 120.359 119.950 -0.139 0.000 2.095 54 F HA -0.262 4.263 4.527 -0.002 0.000 0.298 54 F C 2.358 177.930 175.800 -0.380 0.000 1.104 54 F CA 2.067 59.819 58.000 -0.413 0.000 1.232 54 F CB -0.252 38.620 39.000 -0.213 0.000 0.987 54 F HN 0.053 nan 8.300 nan 0.000 0.475 55 K N 0.215 120.397 120.400 -0.365 0.000 2.057 55 K HA -0.242 4.076 4.320 -0.003 0.000 0.207 55 K C 2.239 178.639 176.600 -0.333 0.000 1.049 55 K CA 1.713 57.755 56.287 -0.410 0.000 0.931 55 K CB -0.299 31.953 32.500 -0.414 0.000 0.714 55 K HN 0.276 nan 8.250 nan 0.000 0.440 56 K N 1.348 121.596 120.400 -0.254 0.000 2.026 56 K HA -0.138 4.180 4.320 -0.003 0.000 0.208 56 K C 2.039 178.508 176.600 -0.219 0.000 1.048 56 K CA 1.338 57.512 56.287 -0.189 0.000 0.929 56 K CB -0.079 32.346 32.500 -0.124 0.000 0.713 56 K HN 0.050 nan 8.250 nan 0.000 0.439 57 I N 1.397 121.802 120.570 -0.275 0.000 2.226 57 I HA -0.252 3.917 4.170 -0.003 0.000 0.245 57 I C 2.381 178.306 176.117 -0.319 0.000 1.100 57 I CA 1.479 62.620 61.300 -0.264 0.000 1.374 57 I CB -0.317 37.524 38.000 -0.265 0.000 1.057 57 I HN 0.300 nan 8.210 nan 0.000 0.413 58 S N -0.081 115.305 115.700 -0.523 0.000 2.481 58 S HA -0.085 4.384 4.470 -0.003 0.000 0.231 58 S C 1.790 176.224 174.600 -0.277 0.000 0.996 58 S CA 0.866 58.768 58.200 -0.498 0.000 0.942 58 S CB -0.465 62.213 63.200 -0.869 0.000 0.768 58 S HN 0.517 nan 8.310 nan 0.000 0.520 59 S N 0.340 115.900 115.700 -0.233 0.000 2.556 59 S HA 0.584 5.053 4.470 -0.003 0.000 0.216 59 S C 1.605 176.138 174.600 -0.111 0.000 0.970 59 S CA 0.036 58.147 58.200 -0.147 0.000 0.912 59 S CB 0.095 63.215 63.200 -0.134 0.000 0.790 59 S HN 0.611 nan 8.310 nan 0.000 0.504 60 A N 1.200 123.950 122.820 -0.117 0.000 2.014 60 A HA 0.268 4.587 4.320 -0.003 0.000 0.218 60 A C 1.934 179.480 177.584 -0.064 0.000 1.163 60 A CA 1.424 53.409 52.037 -0.087 0.000 0.652 60 A CB -0.309 18.638 19.000 -0.088 0.000 0.808 60 A HN 0.470 nan 8.150 nan 0.000 0.449 61 V N -1.296 118.582 119.914 -0.061 0.000 3.054 61 V HA 0.302 4.420 4.120 -0.003 0.000 0.227 61 V C 0.394 176.466 176.094 -0.038 0.000 1.252 61 V CA 0.348 62.622 62.300 -0.043 0.000 1.279 61 V CB 0.034 31.835 31.823 -0.037 0.000 1.118 61 V HN 0.330 nan 8.190 nan 0.000 0.504 62 I N 1.416 121.962 120.570 -0.039 0.000 2.406 62 I HA 0.380 4.549 4.170 -0.003 0.000 0.290 62 I C -0.953 175.141 176.117 -0.039 0.000 0.999 62 I CA -0.405 60.877 61.300 -0.030 0.000 1.124 62 I CB 1.803 39.794 38.000 -0.016 0.000 1.289 62 I HN 0.116 nan 8.210 nan 0.000 0.441 63 D N 5.515 125.895 120.400 -0.033 0.000 2.558 63 D HA 0.068 4.707 4.640 -0.003 0.000 0.221 63 D C 0.182 176.471 176.300 -0.019 0.000 1.143 63 D CA -0.086 53.892 54.000 -0.036 0.000 1.010 63 D CB 0.209 40.990 40.800 -0.031 0.000 1.068 63 D HN 0.524 nan 8.370 nan 0.000 0.511 64 D N 0.805 121.195 120.400 -0.017 0.000 2.527 64 D HA 0.162 4.800 4.640 -0.003 0.000 0.224 64 D C 1.442 177.762 176.300 0.033 0.000 1.217 64 D CA 0.042 54.048 54.000 0.011 0.000 0.819 64 D CB -0.209 40.601 40.800 0.018 0.000 1.061 64 D HN 0.295 nan 8.370 nan 0.000 0.515 65 G N 0.471 109.279 108.800 0.014 0.000 2.153 65 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.252 65 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.252 65 G C -0.154 174.834 174.900 0.148 0.000 0.994 65 G CA 0.734 45.879 45.100 0.074 0.000 0.698 65 G HN 0.434 nan 8.290 nan 0.000 0.521 66 L N -0.856 120.389 121.223 0.037 0.000 2.376 66 L HA 0.658 4.997 4.340 -0.003 0.000 0.258 66 L C 0.146 176.983 176.870 -0.055 0.000 1.013 66 L CA -1.348 53.555 54.840 0.105 0.000 0.822 66 L CB 2.099 44.242 42.059 0.141 0.000 1.388 66 L HN -0.031 nan 8.230 nan 0.000 0.413 67 I N 2.357 122.932 120.570 0.008 0.000 2.312 67 I HA 0.205 4.373 4.170 -0.003 0.000 0.290 67 I C -0.335 175.897 176.117 0.192 0.000 1.008 67 I CA -0.498 60.814 61.300 0.021 0.000 1.226 67 I CB 1.067 39.099 38.000 0.053 0.000 1.371 67 I HN 0.649 nan 8.210 nan 0.000 0.468 68 N N 5.679 124.453 118.700 0.123 0.000 2.448 68 N HA 0.162 4.900 4.740 -0.003 0.000 0.274 68 N C 0.669 176.144 175.510 -0.058 0.000 1.239 68 N CA -0.765 52.358 53.050 0.122 0.000 0.982 68 N CB 0.706 39.216 38.487 0.038 0.000 1.199 68 N HN 0.312 nan 8.380 nan 0.000 0.576 69 K N -0.087 120.033 120.400 -0.467 0.000 2.057 69 K HA -0.172 4.147 4.320 -0.003 0.000 0.207 69 K C 1.629 178.059 176.600 -0.282 0.000 1.049 69 K CA 1.659 57.427 56.287 -0.865 0.000 0.931 69 K CB -0.360 31.581 32.500 -0.931 0.000 0.714 69 K HN 0.727 nan 8.250 nan 0.000 0.440 70 E N 0.335 120.439 120.200 -0.160 0.000 2.085 70 E HA -0.237 4.112 4.350 -0.003 0.000 0.194 70 E C 1.675 178.253 176.600 -0.037 0.000 0.994 70 E CA 1.584 57.941 56.400 -0.071 0.000 0.801 70 E CB -0.032 29.637 29.700 -0.052 0.000 0.743 70 E HN 0.471 nan 8.360 nan 0.000 0.453 71 E N -0.404 119.781 120.200 -0.026 0.000 2.110 71 E HA -0.183 4.165 4.350 -0.003 0.000 0.193 71 E C 1.801 178.417 176.600 0.027 0.000 0.988 71 E CA 0.970 57.361 56.400 -0.014 0.000 0.804 71 E CB -0.195 29.488 29.700 -0.028 0.000 0.745 71 E HN 0.267 nan 8.360 nan 0.000 0.458 72 F N 1.948 121.835 119.950 -0.105 0.000 2.102 72 F HA -0.204 4.322 4.527 -0.003 0.000 0.298 72 F C 2.214 177.905 175.800 -0.181 0.000 1.105 72 F CA 1.614 59.555 58.000 -0.099 0.000 1.239 72 F CB -0.076 38.913 39.000 -0.019 0.000 0.991 72 F HN -0.059 nan 8.300 nan 0.000 0.474 73 Q N -0.004 119.754 119.800 -0.071 0.000 2.084 73 Q HA -0.213 4.126 4.340 -0.003 0.000 0.202 73 Q C 2.340 178.263 176.000 -0.128 0.000 0.978 73 Q CA 1.974 57.704 55.803 -0.121 0.000 0.844 73 Q CB -0.402 28.390 28.738 0.090 0.000 0.898 73 Q HN 0.452 nan 8.270 nan 0.000 0.426 74 L N 0.064 121.243 121.223 -0.074 0.000 2.046 74 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 74 L C 2.494 179.289 176.870 -0.126 0.000 1.077 74 L CA 1.018 55.821 54.840 -0.061 0.000 0.747 74 L CB -0.569 41.462 42.059 -0.048 0.000 0.896 74 L HN 0.233 nan 8.230 nan 0.000 0.432 75 A N -0.088 122.615 122.820 -0.196 0.000 1.902 75 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 75 A C 2.237 179.619 177.584 -0.336 0.000 1.181 75 A CA 1.412 53.310 52.037 -0.232 0.000 0.623 75 A CB -0.606 18.259 19.000 -0.225 0.000 0.818 75 A HN 0.358 nan 8.150 nan 0.000 0.443 76 L N -2.616 118.260 121.223 -0.577 0.000 2.109 76 L HA -0.035 4.303 4.340 -0.003 0.000 0.207 76 L C 1.629 178.210 176.870 -0.483 0.000 1.086 76 L CA 1.065 55.445 54.840 -0.766 0.000 0.760 76 L CB -0.160 41.012 42.059 -1.478 0.000 0.910 76 L HN 0.432 nan 8.230 nan 0.000 0.437 77 F N -1.960 117.934 119.950 -0.094 0.000 2.831 77 F HA 0.209 4.735 4.527 -0.001 0.000 0.334 77 F C 0.744 176.512 175.800 -0.054 0.000 1.071 77 F CA -0.752 57.212 58.000 -0.059 0.000 1.172 77 F CB 0.288 39.264 39.000 -0.039 0.000 1.054 77 F HN -0.208 nan 8.300 nan 0.000 0.572 78 K N 0.517 120.966 120.400 0.081 0.000 3.407 78 K HA -0.207 4.112 4.320 -0.003 0.000 0.312 78 K C 0.217 176.845 176.600 0.046 0.000 1.302 78 K CA 1.116 57.423 56.287 0.034 0.000 0.931 78 K CB -2.376 30.136 32.500 0.019 0.000 1.257 78 K HN 0.421 nan 8.250 nan 0.000 0.454 79 T N -0.093 114.513 114.554 0.088 0.000 2.942 79 T HA 0.428 4.776 4.350 -0.003 0.000 0.327 79 T C 0.101 174.854 174.700 0.089 0.000 1.360 79 T CA -0.102 62.036 62.100 0.063 0.000 1.055 79 T CB 1.075 69.967 68.868 0.041 0.000 1.261 79 T HN 0.121 nan 8.240 nan 0.000 0.485 80 N N 2.520 121.249 118.700 0.048 0.000 2.398 80 N HA 0.100 4.839 4.740 -0.003 0.000 0.188 80 N C 0.897 176.427 175.510 0.034 0.000 1.122 80 N CA -0.023 53.054 53.050 0.045 0.000 0.866 80 N CB 0.163 38.658 38.487 0.015 0.000 0.970 80 N HN 0.347 nan 8.380 nan 0.000 0.462 81 K N 0.374 120.787 120.400 0.022 0.000 2.379 81 K HA 0.052 4.371 4.320 -0.003 0.000 0.194 81 K C 0.182 176.768 176.600 -0.024 0.000 1.031 81 K CA 0.142 56.428 56.287 -0.003 0.000 1.037 81 K CB 0.426 32.919 32.500 -0.011 0.000 0.824 81 K HN 0.314 nan 8.250 nan 0.000 0.516 82 K N 2.671 123.050 120.400 -0.035 0.000 2.250 82 K HA 0.036 4.355 4.320 -0.003 0.000 0.285 82 K C -0.660 175.898 176.600 -0.070 0.000 1.097 82 K CA -0.011 56.189 56.287 -0.144 0.000 0.913 82 K CB 0.467 32.735 32.500 -0.387 0.000 1.179 82 K HN -0.167 nan 8.250 nan 0.000 0.462 83 E N 1.943 122.116 120.200 -0.044 0.000 2.167 83 E HA 0.105 4.453 4.350 -0.003 0.000 0.284 83 E C -0.951 175.655 176.600 0.009 0.000 1.016 83 E CA -0.172 56.237 56.400 0.016 0.000 0.817 83 E CB 1.818 31.525 29.700 0.011 0.000 1.080 83 E HN 0.493 nan 8.360 nan 0.000 0.397 84 S N 3.393 119.149 115.700 0.093 0.000 2.547 84 S HA 0.303 4.772 4.470 -0.003 0.000 0.281 84 S C 1.017 175.734 174.600 0.195 0.000 1.118 84 S CA -0.663 57.617 58.200 0.133 0.000 0.947 84 S CB 0.747 64.076 63.200 0.216 0.000 1.053 84 S HN 0.533 nan 8.310 nan 0.000 0.482 85 L N 3.369 124.698 121.223 0.177 0.000 2.042 85 L HA -0.043 4.295 4.340 -0.003 0.000 0.210 85 L C 2.142 179.158 176.870 0.243 0.000 1.076 85 L CA 1.696 56.643 54.840 0.177 0.000 0.749 85 L CB -0.491 41.666 42.059 0.164 0.000 0.893 85 L HN 0.814 nan 8.230 nan 0.000 0.432 86 F N 0.717 120.782 119.950 0.191 0.000 2.102 86 F HA -0.241 4.284 4.527 -0.003 0.000 0.298 86 F C 2.457 178.417 175.800 0.266 0.000 1.105 86 F CA 1.367 59.510 58.000 0.238 0.000 1.239 86 F CB -0.291 38.871 39.000 0.271 0.000 0.991 86 F HN -0.002 nan 8.300 nan 0.000 0.474 87 A N 0.080 123.131 122.820 0.385 0.000 1.908 87 A HA -0.209 4.110 4.320 -0.003 0.000 0.218 87 A C 1.971 179.670 177.584 0.193 0.000 1.181 87 A CA 2.043 54.251 52.037 0.285 0.000 0.627 87 A CB -1.058 18.190 19.000 0.413 0.000 0.818 87 A HN 0.463 nan 8.150 nan 0.000 0.445 88 D N -0.484 120.010 120.400 0.157 0.000 2.097 88 D HA -0.131 4.508 4.640 -0.003 0.000 0.195 88 D C 2.195 178.544 176.300 0.083 0.000 0.989 88 D CA 1.070 55.137 54.000 0.113 0.000 0.827 88 D CB -0.295 40.557 40.800 0.086 0.000 0.966 88 D HN 0.228 nan 8.370 nan 0.000 0.456 89 R N 0.491 121.002 120.500 0.020 0.000 2.066 89 R HA -0.004 4.335 4.340 -0.003 0.000 0.232 89 R C 2.489 178.738 176.300 -0.085 0.000 1.131 89 R CA 0.342 56.408 56.100 -0.057 0.000 0.955 89 R CB -1.077 29.170 30.300 -0.089 0.000 0.851 89 R HN 0.177 nan 8.270 nan 0.000 0.432 90 V N 1.001 120.851 119.914 -0.106 0.000 2.358 90 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 90 V C 2.119 178.238 176.094 0.041 0.000 1.047 90 V CA 1.541 63.856 62.300 0.026 0.000 1.035 90 V CB -0.645 31.116 31.823 -0.102 0.000 0.658 90 V HN 0.098 nan 8.190 nan 0.000 0.452 91 F N 1.671 121.495 119.950 -0.211 0.000 2.095 91 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 91 F C 2.249 177.955 175.800 -0.157 0.000 1.104 91 F CA 2.193 59.930 58.000 -0.438 0.000 1.232 91 F CB -0.379 38.410 39.000 -0.351 0.000 0.987 91 F HN 0.263 nan 8.300 nan 0.000 0.475 92 D N 0.325 120.734 120.400 0.014 0.000 2.116 92 D HA -0.211 4.428 4.640 -0.003 0.000 0.193 92 D C 2.181 178.426 176.300 -0.092 0.000 0.998 92 D CA 1.831 55.805 54.000 -0.043 0.000 0.836 92 D CB -0.356 40.438 40.800 -0.010 0.000 0.951 92 D HN 0.403 nan 8.370 nan 0.000 0.449 93 L N -0.876 120.296 121.223 -0.086 0.000 2.217 93 L HA -0.068 4.271 4.340 -0.003 0.000 0.211 93 L C 2.221 179.155 176.870 0.108 0.000 1.107 93 L CA 0.250 55.016 54.840 -0.124 0.000 0.783 93 L CB -0.338 41.382 42.059 -0.565 0.000 0.919 93 L HN 0.014 nan 8.230 nan 0.000 0.442 94 F N 0.333 120.231 119.950 -0.088 0.000 2.186 94 F HA -0.157 4.369 4.527 -0.002 0.000 0.299 94 F C 1.413 177.092 175.800 -0.200 0.000 1.090 94 F CA 0.817 58.760 58.000 -0.094 0.000 1.307 94 F CB -0.348 38.504 39.000 -0.246 0.000 1.019 94 F HN 0.032 nan 8.300 nan 0.000 0.489 95 D N -0.130 120.177 120.400 -0.155 0.000 2.688 95 D HA 0.041 4.680 4.640 -0.003 0.000 0.228 95 D C 1.392 177.649 176.300 -0.073 0.000 1.116 95 D CA 0.340 54.215 54.000 -0.210 0.000 1.023 95 D CB -0.063 40.491 40.800 -0.410 0.000 1.100 95 D HN 0.221 nan 8.370 nan 0.000 0.487 96 T N -0.753 113.772 114.554 -0.048 0.000 2.821 96 T HA -0.149 4.200 4.350 -0.003 0.000 0.267 96 T C 1.167 175.828 174.700 -0.064 0.000 1.046 96 T CA 0.427 62.510 62.100 -0.029 0.000 1.139 96 T CB -0.069 68.781 68.868 -0.031 0.000 0.871 96 T HN 0.172 nan 8.240 nan 0.000 0.454 97 K N 2.578 122.922 120.400 -0.093 0.000 2.250 97 K HA 0.098 4.416 4.320 -0.003 0.000 0.285 97 K C -0.551 175.965 176.600 -0.140 0.000 1.097 97 K CA -0.642 55.544 56.287 -0.169 0.000 0.913 97 K CB -0.003 32.431 32.500 -0.109 0.000 1.179 97 K HN 0.576 nan 8.250 nan 0.000 0.462 98 H N 2.430 121.488 119.070 -0.020 0.000 2.966 98 H HA 0.110 4.665 4.556 -0.002 0.000 0.217 98 H C -0.257 175.075 175.328 0.005 0.000 1.906 98 H CA -0.753 55.283 56.048 -0.019 0.000 1.351 98 H CB -0.630 29.122 29.762 -0.016 0.000 1.722 98 H HN 0.538 nan 8.280 nan 0.000 0.562 99 N N 0.335 119.092 118.700 0.095 0.000 2.230 99 N HA 0.119 4.857 4.740 -0.003 0.000 0.202 99 N C 1.306 176.888 175.510 0.120 0.000 1.119 99 N CA 0.025 53.135 53.050 0.100 0.000 0.851 99 N CB 0.264 38.784 38.487 0.055 0.000 0.990 99 N HN 0.618 nan 8.380 nan 0.000 0.497 100 G N 0.129 109.016 108.800 0.144 0.000 2.160 100 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.251 100 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.251 100 G C -0.330 174.769 174.900 0.331 0.000 1.008 100 G CA 0.589 45.846 45.100 0.261 0.000 0.724 100 G HN 0.534 nan 8.290 nan 0.000 0.514 101 I N -0.587 120.099 120.570 0.194 0.000 2.787 101 I HA 0.504 4.673 4.170 -0.003 0.000 0.294 101 I C -0.702 175.479 176.117 0.106 0.000 1.365 101 I CA -1.238 60.193 61.300 0.218 0.000 1.029 101 I CB 1.606 39.704 38.000 0.164 0.000 1.313 101 I HN 0.001 nan 8.210 nan 0.000 0.431 102 L N 6.210 127.524 121.223 0.151 0.000 2.307 102 L HA 0.662 5.001 4.340 -0.003 0.000 0.284 102 L C 0.599 177.663 176.870 0.322 0.000 1.023 102 L CA -0.515 54.429 54.840 0.174 0.000 0.810 102 L CB 1.389 43.583 42.059 0.225 0.000 1.231 102 L HN 0.636 nan 8.230 nan 0.000 0.423 103 G N 0.475 109.428 108.800 0.255 0.000 2.535 103 G HA2 0.214 4.172 3.960 -0.003 0.000 0.303 103 G HA3 0.214 4.172 3.960 -0.003 0.000 0.303 103 G C 0.150 175.119 174.900 0.116 0.000 1.237 103 G CA -0.353 44.906 45.100 0.265 0.000 0.986 103 G HN 0.564 nan 8.290 nan 0.000 0.494 104 F N -0.394 119.278 119.950 -0.464 0.000 2.186 104 F HA -0.032 4.494 4.527 -0.003 0.000 0.299 104 F C 2.421 178.105 175.800 -0.194 0.000 1.090 104 F CA 2.054 59.570 58.000 -0.806 0.000 1.307 104 F CB -0.023 38.476 39.000 -0.835 0.000 1.019 104 F HN 0.663 nan 8.300 nan 0.000 0.489 105 E N 0.088 120.146 120.200 -0.236 0.000 2.077 105 E HA -0.247 4.101 4.350 -0.003 0.000 0.193 105 E C 2.103 178.585 176.600 -0.197 0.000 0.989 105 E CA 1.692 57.939 56.400 -0.256 0.000 0.800 105 E CB -0.185 29.447 29.700 -0.113 0.000 0.746 105 E HN 0.578 nan 8.360 nan 0.000 0.452 106 E N -0.332 119.822 120.200 -0.077 0.000 2.051 106 E HA -0.198 4.151 4.350 -0.003 0.000 0.192 106 E C 1.852 178.444 176.600 -0.015 0.000 0.991 106 E CA 1.147 57.526 56.400 -0.034 0.000 0.799 106 E CB -0.239 29.483 29.700 0.037 0.000 0.748 106 E HN 0.275 nan 8.360 nan 0.000 0.449 107 F N 1.328 121.248 119.950 -0.050 0.000 2.095 107 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 107 F C 2.180 177.913 175.800 -0.111 0.000 1.104 107 F CA 1.628 59.687 58.000 0.097 0.000 1.232 107 F CB -0.382 38.819 39.000 0.335 0.000 0.987 107 F HN -0.043 nan 8.300 nan 0.000 0.475 108 A N 0.336 122.960 122.820 -0.326 0.000 1.898 108 A HA -0.139 4.180 4.320 -0.003 0.000 0.216 108 A C 2.323 179.809 177.584 -0.164 0.000 1.181 108 A CA 1.546 53.347 52.037 -0.393 0.000 0.620 108 A CB -0.662 17.915 19.000 -0.704 0.000 0.819 108 A HN 0.436 nan 8.150 nan 0.000 0.442 109 R N -0.490 119.893 120.500 -0.195 0.000 2.092 109 R HA -0.037 4.301 4.340 -0.003 0.000 0.231 109 R C 2.461 178.652 176.300 -0.181 0.000 1.119 109 R CA 1.126 57.145 56.100 -0.135 0.000 0.970 109 R CB -0.417 29.806 30.300 -0.128 0.000 0.864 109 R HN 0.512 nan 8.270 nan 0.000 0.440 110 A N 1.196 123.800 122.820 -0.359 0.000 1.873 110 A HA -0.104 4.215 4.320 -0.003 0.000 0.215 110 A C 2.137 179.500 177.584 -0.367 0.000 1.186 110 A CA 1.058 52.731 52.037 -0.607 0.000 0.616 110 A CB -0.516 17.449 19.000 -1.725 0.000 0.823 110 A HN 0.177 nan 8.150 nan 0.000 0.442 111 L N -0.502 120.549 121.223 -0.287 0.000 2.201 111 L HA -0.135 4.203 4.340 -0.003 0.000 0.212 111 L C 2.821 179.842 176.870 0.250 0.000 1.105 111 L CA 1.175 56.044 54.840 0.048 0.000 0.775 111 L CB -0.323 41.695 42.059 -0.068 0.000 0.913 111 L HN 0.485 nan 8.230 nan 0.000 0.440 112 S N -0.297 115.499 115.700 0.160 0.000 2.383 112 S HA -0.168 4.301 4.470 -0.003 0.000 0.229 112 S C 1.973 176.489 174.600 -0.141 0.000 1.030 112 S CA 1.291 59.401 58.200 -0.150 0.000 1.002 112 S CB -0.118 62.977 63.200 -0.176 0.000 0.829 112 S HN 0.232 nan 8.310 nan 0.000 0.467 113 V N 0.673 120.516 119.914 -0.118 0.000 2.469 113 V HA -0.146 3.972 4.120 -0.003 0.000 0.251 113 V C 1.776 177.670 176.094 -0.334 0.000 1.064 113 V CA 1.744 63.885 62.300 -0.265 0.000 1.066 113 V CB -0.864 30.684 31.823 -0.459 0.000 0.667 113 V HN 0.561 nan 8.190 nan 0.000 0.461 114 F N -2.013 117.854 119.950 -0.138 0.000 2.789 114 F HA 0.156 4.681 4.527 -0.003 0.000 0.300 114 F C 1.364 177.152 175.800 -0.020 0.000 1.132 114 F CA 0.076 58.039 58.000 -0.061 0.000 1.404 114 F CB -0.252 38.742 39.000 -0.011 0.000 1.114 114 F HN 0.168 nan 8.300 nan 0.000 0.584 115 H N 2.465 121.526 119.070 -0.016 0.000 2.815 115 H HA 0.024 4.578 4.556 -0.003 0.000 0.350 115 H C -1.737 173.544 175.328 -0.077 0.000 1.080 115 H CA -1.314 54.685 56.048 -0.082 0.000 1.433 115 H CB 1.424 30.986 29.762 -0.332 0.000 1.432 115 H HN -0.077 nan 8.280 nan 0.000 0.592 116 P HA -0.141 nan 4.420 nan 0.000 0.218 116 P C 0.502 177.839 177.300 0.063 0.000 1.146 116 P CA 1.306 64.353 63.100 -0.088 0.000 0.813 116 P CB 0.373 31.965 31.700 -0.180 0.000 0.778 117 N N -1.388 117.495 118.700 0.305 0.000 2.270 117 N HA 0.143 4.881 4.740 -0.003 0.000 0.198 117 N C 0.452 175.957 175.510 -0.007 0.000 1.117 117 N CA -0.032 53.090 53.050 0.119 0.000 0.845 117 N CB -0.227 38.308 38.487 0.081 0.000 0.980 117 N HN 0.047 nan 8.380 nan 0.000 0.486 118 A N 1.839 124.649 122.820 -0.016 0.000 2.445 118 A HA 0.327 4.645 4.320 -0.003 0.000 0.242 118 A C -2.047 175.490 177.584 -0.078 0.000 1.075 118 A CA -0.747 51.232 52.037 -0.096 0.000 0.777 118 A CB -0.332 18.598 19.000 -0.117 0.000 1.013 118 A HN -0.014 nan 8.150 nan 0.000 0.493 119 P HA 0.009 nan 4.420 nan 0.000 0.262 119 P C 0.910 178.177 177.300 -0.056 0.000 1.182 119 P CA 0.052 63.113 63.100 -0.064 0.000 0.761 119 P CB 0.383 32.043 31.700 -0.065 0.000 0.795 120 I N 2.375 122.918 120.570 -0.045 0.000 2.335 120 I HA -0.276 3.893 4.170 -0.003 0.000 0.251 120 I C 1.020 177.127 176.117 -0.017 0.000 1.129 120 I CA 1.645 62.923 61.300 -0.037 0.000 1.402 120 I CB 0.057 38.033 38.000 -0.039 0.000 1.069 120 I HN 0.282 nan 8.210 nan 0.000 0.424 121 D N 0.926 121.316 120.400 -0.016 0.000 2.178 121 D HA -0.198 4.441 4.640 -0.003 0.000 0.201 121 D C 1.745 178.074 176.300 0.047 0.000 0.980 121 D CA 1.125 55.130 54.000 0.008 0.000 0.842 121 D CB -0.338 40.452 40.800 -0.016 0.000 0.948 121 D HN 0.412 nan 8.370 nan 0.000 0.472 122 D N 0.516 120.925 120.400 0.014 0.000 2.144 122 D HA -0.079 4.559 4.640 -0.003 0.000 0.200 122 D C 1.920 178.265 176.300 0.075 0.000 0.978 122 D CA 0.748 54.772 54.000 0.040 0.000 0.833 122 D CB 0.056 40.836 40.800 -0.033 0.000 0.961 122 D HN 0.261 nan 8.370 nan 0.000 0.470 123 K N 0.267 120.666 120.400 -0.002 0.000 2.097 123 K HA -0.024 4.294 4.320 -0.003 0.000 0.205 123 K C 2.304 178.994 176.600 0.150 0.000 1.050 123 K CA 0.597 56.870 56.287 -0.023 0.000 0.938 123 K CB 0.085 32.539 32.500 -0.075 0.000 0.718 123 K HN 0.172 nan 8.250 nan 0.000 0.442 124 I N 0.211 120.886 120.570 0.174 0.000 2.252 124 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 124 I C 2.561 178.929 176.117 0.418 0.000 1.102 124 I CA 1.337 62.815 61.300 0.295 0.000 1.385 124 I CB -0.358 37.727 38.000 0.143 0.000 1.064 124 I HN 0.227 nan 8.210 nan 0.000 0.414 125 H N 0.807 120.006 119.070 0.215 0.000 2.321 125 H HA -0.257 4.298 4.556 -0.002 0.000 0.300 125 H C 2.085 177.550 175.328 0.229 0.000 1.087 125 H CA 2.027 58.191 56.048 0.194 0.000 1.319 125 H CB -0.331 29.493 29.762 0.103 0.000 1.379 125 H HN 0.272 nan 8.280 nan 0.000 0.501 126 F N 0.894 120.871 119.950 0.046 0.000 2.102 126 F HA -0.230 4.295 4.527 -0.003 0.000 0.298 126 F C 2.798 178.533 175.800 -0.109 0.000 1.105 126 F CA 1.782 59.750 58.000 -0.053 0.000 1.239 126 F CB -0.429 38.546 39.000 -0.042 0.000 0.991 126 F HN 0.374 nan 8.300 nan 0.000 0.474 127 S N 0.038 115.901 115.700 0.272 0.000 2.382 127 S HA -0.276 4.193 4.470 -0.003 0.000 0.228 127 S C 1.987 176.414 174.600 -0.287 0.000 1.027 127 S CA 1.102 59.323 58.200 0.035 0.000 0.991 127 S CB -1.549 61.877 63.200 0.375 0.000 0.823 127 S HN 0.483 nan 8.310 nan 0.000 0.469 128 F N 2.686 122.478 119.950 -0.264 0.000 2.069 128 F HA -0.090 4.436 4.527 -0.002 0.000 0.298 128 F C 2.719 178.264 175.800 -0.424 0.000 1.113 128 F CA 1.976 59.659 58.000 -0.529 0.000 1.214 128 F CB -0.595 38.246 39.000 -0.265 0.000 0.978 128 F HN 0.204 nan 8.300 nan 0.000 0.474 129 Q N 0.147 119.732 119.800 -0.359 0.000 2.167 129 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 129 Q C 2.421 178.149 176.000 -0.454 0.000 0.970 129 Q CA 1.523 57.070 55.803 -0.427 0.000 0.855 129 Q CB -0.377 28.106 28.738 -0.425 0.000 0.911 129 Q HN 0.550 nan 8.270 nan 0.000 0.438 130 L N -0.305 120.618 121.223 -0.501 0.000 1.994 130 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 130 L C 1.854 178.528 176.870 -0.327 0.000 1.071 130 L CA 1.397 55.969 54.840 -0.446 0.000 0.745 130 L CB -0.167 41.593 42.059 -0.497 0.000 0.892 130 L HN 0.196 nan 8.230 nan 0.000 0.431 131 Y N -0.809 119.304 120.300 -0.312 0.000 2.509 131 Y HA -0.086 4.463 4.550 -0.003 0.000 0.293 131 Y C 0.932 176.609 175.900 -0.371 0.000 1.133 131 Y CA -0.047 57.858 58.100 -0.325 0.000 1.283 131 Y CB -0.774 37.410 38.460 -0.461 0.000 1.001 131 Y HN 0.251 nan 8.280 nan 0.000 0.555 132 D N 0.841 121.015 120.400 -0.376 0.000 2.545 132 D HA 0.016 4.654 4.640 -0.003 0.000 0.227 132 D C 1.113 177.306 176.300 -0.177 0.000 1.150 132 D CA 0.225 54.021 54.000 -0.340 0.000 1.046 132 D CB -0.338 40.155 40.800 -0.513 0.000 1.098 132 D HN 0.224 nan 8.370 nan 0.000 0.502 133 L N 1.674 122.842 121.223 -0.092 0.000 2.079 133 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 133 L C 2.126 178.970 176.870 -0.042 0.000 1.081 133 L CA 1.040 55.854 54.840 -0.045 0.000 0.752 133 L CB -0.233 41.825 42.059 -0.001 0.000 0.896 133 L HN 0.255 nan 8.230 nan 0.000 0.433 134 K N -0.118 120.260 120.400 -0.036 0.000 2.459 134 K HA 0.002 4.320 4.320 -0.003 0.000 0.193 134 K C 0.200 176.781 176.600 -0.031 0.000 1.030 134 K CA 0.050 56.324 56.287 -0.022 0.000 1.026 134 K CB 0.180 32.677 32.500 -0.004 0.000 0.809 134 K HN 0.285 nan 8.250 nan 0.000 0.504 135 Q N -0.094 119.671 119.800 -0.058 0.000 2.494 135 Q HA -0.213 4.125 4.340 -0.003 0.000 0.272 135 Q C -0.459 175.521 176.000 -0.032 0.000 1.145 135 Q CA 0.895 56.659 55.803 -0.065 0.000 0.943 135 Q CB -1.558 27.143 28.738 -0.062 0.000 1.338 135 Q HN 0.378 nan 8.270 nan 0.000 0.492 136 Q N -0.870 118.926 119.800 -0.008 0.000 2.110 136 Q HA 0.510 4.849 4.340 -0.003 0.000 0.232 136 Q C 0.476 176.521 176.000 0.075 0.000 0.810 136 Q CA 0.311 56.133 55.803 0.031 0.000 1.083 136 Q CB 1.001 29.765 28.738 0.043 0.000 1.193 136 Q HN 0.501 nan 8.270 nan 0.000 0.471 137 G N 0.266 109.089 108.800 0.038 0.000 2.675 137 G HA2 0.155 4.113 3.960 -0.003 0.000 0.686 137 G HA3 0.155 4.113 3.960 -0.003 0.000 0.686 137 G C -0.513 174.495 174.900 0.180 0.000 1.215 137 G CA -0.716 44.404 45.100 0.033 0.000 0.777 137 G HN 0.438 nan 8.290 nan 0.000 0.638 138 F N -1.885 118.149 119.950 0.140 0.000 2.149 138 F HA -0.178 4.347 4.527 -0.003 0.000 0.381 138 F C 1.109 176.839 175.800 -0.117 0.000 1.228 138 F CA 0.767 58.850 58.000 0.138 0.000 1.167 138 F CB -0.303 38.773 39.000 0.126 0.000 3.604 138 F HN 0.630 nan 8.300 nan 0.000 0.451 139 I N 2.261 122.900 120.570 0.115 0.000 2.291 139 I HA 0.272 4.440 4.170 -0.003 0.000 0.290 139 I C 0.135 176.356 176.117 0.173 0.000 1.050 139 I CA -0.168 61.122 61.300 -0.017 0.000 1.245 139 I CB 0.935 38.844 38.000 -0.152 0.000 1.405 139 I HN 0.414 nan 8.210 nan 0.000 0.478 140 E N 4.642 124.930 120.200 0.148 0.000 2.250 140 E HA 0.315 4.663 4.350 -0.003 0.000 0.269 140 E C 0.869 177.587 176.600 0.196 0.000 1.018 140 E CA -0.701 55.801 56.400 0.170 0.000 0.873 140 E CB 1.619 31.364 29.700 0.075 0.000 1.134 140 E HN 0.420 nan 8.360 nan 0.000 0.403 141 R N 1.117 121.693 120.500 0.126 0.000 2.103 141 R HA -0.235 4.104 4.340 -0.003 0.000 0.242 141 R C 2.075 178.392 176.300 0.029 0.000 1.142 141 R CA 1.682 57.791 56.100 0.015 0.000 0.960 141 R CB 0.025 30.140 30.300 -0.309 0.000 0.858 141 R HN 0.533 nan 8.270 nan 0.000 0.439 142 Q N 0.889 120.691 119.800 0.003 0.000 2.124 142 Q HA -0.194 4.144 4.340 -0.003 0.000 0.202 142 Q C 1.436 177.448 176.000 0.020 0.000 0.977 142 Q CA 1.843 57.647 55.803 0.003 0.000 0.850 142 Q CB 0.058 28.791 28.738 -0.007 0.000 0.901 142 Q HN 0.526 nan 8.270 nan 0.000 0.429 143 E N -0.539 119.680 120.200 0.032 0.000 2.047 143 E HA -0.119 4.230 4.350 -0.003 0.000 0.191 143 E C 2.170 178.786 176.600 0.026 0.000 0.987 143 E CA 1.335 57.750 56.400 0.025 0.000 0.799 143 E CB 0.084 29.791 29.700 0.012 0.000 0.752 143 E HN 0.137 nan 8.360 nan 0.000 0.449 144 V N 1.701 121.646 119.914 0.051 0.000 2.287 144 V HA -0.298 3.820 4.120 -0.003 0.000 0.248 144 V C 2.373 178.491 176.094 0.040 0.000 1.053 144 V CA 1.992 64.319 62.300 0.046 0.000 1.027 144 V CB -0.442 31.469 31.823 0.146 0.000 0.646 144 V HN 0.200 nan 8.190 nan 0.000 0.447 145 K N -0.192 120.235 120.400 0.047 0.000 2.057 145 K HA -0.258 4.060 4.320 -0.003 0.000 0.207 145 K C 2.336 178.948 176.600 0.020 0.000 1.049 145 K CA 1.842 58.146 56.287 0.029 0.000 0.931 145 K CB -0.175 32.334 32.500 0.016 0.000 0.714 145 K HN 0.530 nan 8.250 nan 0.000 0.440 146 Q N 0.182 119.994 119.800 0.020 0.000 2.096 146 Q HA -0.190 4.149 4.340 -0.003 0.000 0.204 146 Q C 2.025 178.042 176.000 0.027 0.000 0.982 146 Q CA 1.940 57.756 55.803 0.021 0.000 0.850 146 Q CB -0.016 28.737 28.738 0.024 0.000 0.901 146 Q HN 0.395 nan 8.270 nan 0.000 0.422 147 M N -0.715 118.902 119.600 0.028 0.000 2.175 147 M HA -0.140 4.339 4.480 -0.003 0.000 0.264 147 M C 2.155 178.466 176.300 0.019 0.000 1.063 147 M CA 0.865 56.185 55.300 0.033 0.000 1.119 147 M CB 0.021 32.632 32.600 0.018 0.000 1.377 147 M HN 0.112 nan 8.290 nan 0.000 0.415 148 V N -0.139 119.780 119.914 0.009 0.000 2.295 148 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 148 V C 2.361 178.460 176.094 0.010 0.000 1.049 148 V CA 1.564 63.869 62.300 0.008 0.000 1.024 148 V CB -0.591 31.240 31.823 0.013 0.000 0.648 148 V HN 0.260 nan 8.190 nan 0.000 0.447 149 V N 0.303 120.224 119.914 0.011 0.000 2.332 149 V HA -0.280 3.838 4.120 -0.003 0.000 0.248 149 V C 2.688 178.787 176.094 0.008 0.000 1.055 149 V CA 2.149 64.454 62.300 0.008 0.000 1.038 149 V CB -1.138 30.690 31.823 0.008 0.000 0.651 149 V HN 0.569 nan 8.190 nan 0.000 0.450 150 A N 0.687 123.516 122.820 0.015 0.000 1.898 150 A HA -0.212 4.107 4.320 -0.003 0.000 0.216 150 A C 2.499 180.088 177.584 0.008 0.000 1.181 150 A CA 2.513 54.559 52.037 0.015 0.000 0.620 150 A CB -0.962 18.058 19.000 0.034 0.000 0.819 150 A HN 0.639 nan 8.150 nan 0.000 0.442 151 T N -1.595 112.967 114.554 0.013 0.000 2.857 151 T HA 0.012 4.360 4.350 -0.003 0.000 0.266 151 T C 1.844 176.542 174.700 -0.004 0.000 1.048 151 T CA 1.214 63.317 62.100 0.005 0.000 1.139 151 T CB -0.546 68.329 68.868 0.011 0.000 0.874 151 T HN 0.260 nan 8.240 nan 0.000 0.455 152 L N 1.065 122.287 121.223 -0.002 0.000 2.083 152 L HA -0.010 4.328 4.340 -0.003 0.000 0.209 152 L C 3.297 180.161 176.870 -0.009 0.000 1.083 152 L CA 1.268 56.105 54.840 -0.004 0.000 0.752 152 L CB -0.734 41.324 42.059 -0.002 0.000 0.899 152 L HN 0.399 nan 8.230 nan 0.000 0.433 153 A N -0.316 122.498 122.820 -0.010 0.000 1.969 153 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 153 A C 2.126 179.695 177.584 -0.025 0.000 1.169 153 A CA 1.328 53.355 52.037 -0.016 0.000 0.635 153 A CB -0.358 18.633 19.000 -0.015 0.000 0.810 153 A HN 0.450 nan 8.150 nan 0.000 0.445 154 E N -0.011 120.171 120.200 -0.030 0.000 2.118 154 E HA -0.125 4.224 4.350 -0.003 0.000 0.195 154 E C 1.621 178.201 176.600 -0.034 0.000 0.992 154 E CA 1.427 57.801 56.400 -0.043 0.000 0.804 154 E CB -0.130 29.540 29.700 -0.049 0.000 0.741 154 E HN 0.550 nan 8.360 nan 0.000 0.458 155 S N -0.810 114.876 115.700 -0.023 0.000 2.575 155 S HA 0.158 4.627 4.470 -0.003 0.000 0.215 155 S C 1.049 175.640 174.600 -0.015 0.000 0.966 155 S CA 0.432 58.621 58.200 -0.017 0.000 0.911 155 S CB 0.912 64.105 63.200 -0.012 0.000 0.780 155 S HN 0.476 nan 8.310 nan 0.000 0.514 156 G N 2.335 111.125 108.800 -0.017 0.000 2.273 156 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.280 156 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.280 156 G C 0.021 174.915 174.900 -0.010 0.000 1.047 156 G CA 0.131 45.222 45.100 -0.014 0.000 0.869 156 G HN 0.383 nan 8.290 nan 0.000 0.502 157 M N 0.628 120.223 119.600 -0.009 0.000 2.854 157 M HA 0.218 4.696 4.480 -0.003 0.000 0.203 157 M C 0.173 176.470 176.300 -0.005 0.000 1.069 157 M CA -0.476 54.820 55.300 -0.006 0.000 0.803 157 M CB -0.101 32.496 32.600 -0.005 0.000 1.380 157 M HN 0.230 nan 8.290 nan 0.000 0.494 158 N N 2.087 120.784 118.700 -0.005 0.000 2.807 158 N HA 0.335 5.074 4.740 -0.003 0.000 0.259 158 N C -0.407 175.101 175.510 -0.003 0.000 1.149 158 N CA -0.163 52.885 53.050 -0.004 0.000 1.042 158 N CB 0.643 39.126 38.487 -0.005 0.000 1.367 158 N HN 0.449 nan 8.380 nan 0.000 0.516 159 L N 1.153 122.375 121.223 -0.001 0.000 2.467 159 L HA 0.122 4.461 4.340 -0.003 0.000 0.270 159 L C 0.970 177.840 176.870 0.000 0.000 1.205 159 L CA -0.245 54.595 54.840 -0.000 0.000 0.828 159 L CB 0.390 42.450 42.059 0.001 0.000 1.101 159 L HN 0.310 nan 8.230 nan 0.000 0.479 160 K N 0.855 121.255 120.400 0.000 0.000 2.380 160 K HA -0.075 4.243 4.320 -0.003 0.000 0.267 160 K C 0.565 177.165 176.600 0.000 0.000 0.990 160 K CA -0.110 56.177 56.287 -0.000 0.000 0.946 160 K CB 0.455 32.955 32.500 -0.000 0.000 0.937 160 K HN 0.510 nan 8.250 nan 0.000 0.491 161 D N 0.639 121.039 120.400 -0.001 0.000 2.149 161 D HA -0.171 4.468 4.640 -0.003 0.000 0.198 161 D C 1.608 177.908 176.300 -0.000 0.000 0.990 161 D CA 2.025 56.025 54.000 -0.001 0.000 0.839 161 D CB 0.175 40.973 40.800 -0.003 0.000 0.948 161 D HN 0.729 nan 8.370 nan 0.000 0.460 162 T N -2.440 112.114 114.554 -0.000 0.000 2.833 162 T HA -0.116 4.232 4.350 -0.003 0.000 0.269 162 T C 2.065 176.768 174.700 0.004 0.000 1.054 162 T CA 1.235 63.336 62.100 0.001 0.000 1.135 162 T CB -0.677 68.191 68.868 0.000 0.000 0.869 162 T HN -0.002 nan 8.240 nan 0.000 0.466 163 V N 1.406 121.322 119.914 0.004 0.000 2.323 163 V HA 0.006 4.125 4.120 -0.003 0.000 0.244 163 V C 2.694 178.794 176.094 0.010 0.000 1.041 163 V CA 1.241 63.545 62.300 0.007 0.000 1.025 163 V CB -0.613 31.213 31.823 0.005 0.000 0.656 163 V HN 0.468 nan 8.190 nan 0.000 0.451 164 I N -0.169 120.407 120.570 0.009 0.000 2.208 164 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 164 I C 2.681 178.810 176.117 0.019 0.000 1.097 164 I CA 1.381 62.689 61.300 0.014 0.000 1.363 164 I CB -0.414 37.593 38.000 0.010 0.000 1.051 164 I HN 0.331 nan 8.210 nan 0.000 0.413 165 E N 0.481 120.688 120.200 0.012 0.000 2.110 165 E HA -0.268 4.080 4.350 -0.003 0.000 0.193 165 E C 1.665 178.278 176.600 0.021 0.000 0.988 165 E CA 1.458 57.864 56.400 0.010 0.000 0.804 165 E CB -0.364 29.335 29.700 -0.003 0.000 0.745 165 E HN 0.487 nan 8.360 nan 0.000 0.458 166 D N 0.669 121.081 120.400 0.020 0.000 2.097 166 D HA -0.118 4.521 4.640 -0.003 0.000 0.195 166 D C 2.024 178.347 176.300 0.038 0.000 0.989 166 D CA 0.890 54.905 54.000 0.026 0.000 0.827 166 D CB -0.172 40.639 40.800 0.018 0.000 0.966 166 D HN 0.113 nan 8.370 nan 0.000 0.456 167 I N 0.148 120.739 120.570 0.035 0.000 2.226 167 I HA -0.222 3.947 4.170 -0.003 0.000 0.245 167 I C 2.400 178.561 176.117 0.072 0.000 1.100 167 I CA 0.769 62.093 61.300 0.040 0.000 1.374 167 I CB -0.183 37.834 38.000 0.028 0.000 1.057 167 I HN 0.102 nan 8.210 nan 0.000 0.413 168 I N 0.369 120.992 120.570 0.090 0.000 2.252 168 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 168 I C 2.055 178.311 176.117 0.232 0.000 1.102 168 I CA 1.153 62.555 61.300 0.171 0.000 1.385 168 I CB -0.519 37.564 38.000 0.139 0.000 1.064 168 I HN 0.218 nan 8.210 nan 0.000 0.414 169 D N 1.266 121.743 120.400 0.127 0.000 2.116 169 D HA -0.185 4.454 4.640 -0.003 0.000 0.193 169 D C 2.177 178.570 176.300 0.155 0.000 0.998 169 D CA 1.234 55.308 54.000 0.123 0.000 0.836 169 D CB -0.206 40.632 40.800 0.063 0.000 0.951 169 D HN 0.178 nan 8.370 nan 0.000 0.449 170 K N 0.134 120.600 120.400 0.110 0.000 2.097 170 K HA -0.035 4.283 4.320 -0.003 0.000 0.205 170 K C 2.155 178.809 176.600 0.090 0.000 1.050 170 K CA 0.790 57.128 56.287 0.085 0.000 0.938 170 K CB -0.586 31.943 32.500 0.050 0.000 0.718 170 K HN 0.182 nan 8.250 nan 0.000 0.442 171 T N 1.029 115.645 114.554 0.104 0.000 2.708 171 T HA -0.089 4.259 4.350 -0.003 0.000 0.266 171 T C 1.794 176.494 174.700 -0.001 0.000 1.037 171 T CA 1.273 63.400 62.100 0.045 0.000 1.146 171 T CB -0.324 68.571 68.868 0.044 0.000 0.865 171 T HN 0.097 nan 8.240 nan 0.000 0.435 172 F N 1.432 121.410 119.950 0.047 0.000 2.186 172 F HA 0.003 4.529 4.527 -0.003 0.000 0.299 172 F C 2.489 178.317 175.800 0.046 0.000 1.090 172 F CA 0.865 58.893 58.000 0.047 0.000 1.307 172 F CB -0.355 38.669 39.000 0.041 0.000 1.019 172 F HN 0.201 nan 8.300 nan 0.000 0.489 173 E N -0.016 120.310 120.200 0.210 0.000 2.097 173 E HA -0.296 4.052 4.350 -0.003 0.000 0.196 173 E C 2.097 178.761 176.600 0.107 0.000 1.000 173 E CA 1.719 58.212 56.400 0.155 0.000 0.804 173 E CB -0.199 29.573 29.700 0.120 0.000 0.740 173 E HN 0.508 nan 8.360 nan 0.000 0.454 174 E N -0.118 120.126 120.200 0.072 0.000 2.051 174 E HA -0.082 4.266 4.350 -0.003 0.000 0.189 174 E C 1.922 178.532 176.600 0.017 0.000 0.979 174 E CA 0.799 57.230 56.400 0.052 0.000 0.803 174 E CB 0.010 29.745 29.700 0.059 0.000 0.761 174 E HN 0.204 nan 8.360 nan 0.000 0.451 175 A N 0.587 123.390 122.820 -0.028 0.000 1.975 175 A HA -0.063 4.256 4.320 -0.003 0.000 0.215 175 A C 1.158 178.701 177.584 -0.068 0.000 1.170 175 A CA 0.826 52.828 52.037 -0.058 0.000 0.656 175 A CB -0.017 18.906 19.000 -0.127 0.000 0.821 175 A HN 0.205 nan 8.150 nan 0.000 0.449 176 D N 0.475 120.824 120.400 -0.085 0.000 2.713 176 D HA 0.159 4.798 4.640 -0.003 0.000 0.229 176 D C 1.435 177.482 176.300 -0.423 0.000 1.136 176 D CA 0.714 54.638 54.000 -0.127 0.000 1.010 176 D CB 0.095 40.922 40.800 0.045 0.000 1.084 176 D HN 0.371 nan 8.370 nan 0.000 0.495 177 T N -1.004 113.401 114.554 -0.248 0.000 2.985 177 T HA -0.071 4.277 4.350 -0.003 0.000 0.266 177 T C 1.115 175.725 174.700 -0.149 0.000 1.076 177 T CA 0.230 62.197 62.100 -0.220 0.000 1.135 177 T CB 0.012 68.854 68.868 -0.044 0.000 0.890 177 T HN 0.148 nan 8.240 nan 0.000 0.480 178 K N 1.840 122.192 120.400 -0.080 0.000 2.257 178 K HA 0.083 4.401 4.320 -0.003 0.000 0.270 178 K C -0.751 175.861 176.600 0.020 0.000 1.098 178 K CA -0.572 55.732 56.287 0.029 0.000 0.943 178 K CB 0.048 32.591 32.500 0.073 0.000 1.316 178 K HN 0.353 nan 8.250 nan 0.000 0.447 179 H N 4.468 123.584 119.070 0.077 0.000 3.205 179 H HA -0.004 4.551 4.556 -0.003 0.000 0.262 179 H C -0.462 174.900 175.328 0.057 0.000 1.333 179 H CA 0.240 56.333 56.048 0.075 0.000 1.499 179 H CB 0.515 30.312 29.762 0.059 0.000 1.609 179 H HN 0.704 nan 8.280 nan 0.000 0.498 180 D N 0.389 120.858 120.400 0.115 0.000 2.538 180 D HA 0.082 4.720 4.640 -0.003 0.000 0.241 180 D C 1.507 177.818 176.300 0.018 0.000 1.297 180 D CA 0.162 54.192 54.000 0.050 0.000 0.804 180 D CB 0.329 41.130 40.800 0.003 0.000 1.122 180 D HN 0.571 nan 8.370 nan 0.000 0.519 181 G N 0.496 109.345 108.800 0.082 0.000 2.162 181 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.260 181 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.260 181 G C 0.040 175.016 174.900 0.128 0.000 0.976 181 G CA 0.544 45.672 45.100 0.047 0.000 0.655 181 G HN 0.512 nan 8.290 nan 0.000 0.533 182 K N -0.719 119.803 120.400 0.203 0.000 2.443 182 K HA 0.710 5.029 4.320 -0.003 0.000 0.251 182 K C -0.485 176.318 176.600 0.339 0.000 0.972 182 K CA -1.102 55.333 56.287 0.246 0.000 0.833 182 K CB 2.159 34.538 32.500 -0.203 0.000 1.317 182 K HN 0.093 nan 8.250 nan 0.000 0.441 183 I N 2.832 123.620 120.570 0.363 0.000 2.307 183 I HA 0.089 4.258 4.170 -0.003 0.000 0.289 183 I C -0.128 176.310 176.117 0.536 0.000 1.021 183 I CA -0.571 60.916 61.300 0.311 0.000 1.224 183 I CB 0.881 38.971 38.000 0.150 0.000 1.376 183 I HN 0.674 nan 8.210 nan 0.000 0.470 184 D N 5.736 126.417 120.400 0.467 0.000 2.466 184 D HA 0.157 4.795 4.640 -0.003 0.000 0.262 184 D C 1.009 177.362 176.300 0.087 0.000 1.177 184 D CA -0.767 53.422 54.000 0.316 0.000 1.035 184 D CB 0.773 41.705 40.800 0.220 0.000 1.105 184 D HN 0.528 nan 8.370 nan 0.000 0.551 185 K N -0.292 119.861 120.400 -0.411 0.000 2.148 185 K HA -0.174 4.145 4.320 -0.003 0.000 0.204 185 K C 1.281 177.764 176.600 -0.195 0.000 1.050 185 K CA 1.160 56.995 56.287 -0.754 0.000 0.942 185 K CB -0.220 31.695 32.500 -0.975 0.000 0.724 185 K HN 0.298 nan 8.250 nan 0.000 0.446 186 E N 1.530 121.669 120.200 -0.103 0.000 2.072 186 E HA -0.122 4.227 4.350 -0.003 0.000 0.191 186 E C 1.854 178.465 176.600 0.017 0.000 0.985 186 E CA 1.470 57.849 56.400 -0.035 0.000 0.801 186 E CB 0.001 29.686 29.700 -0.025 0.000 0.750 186 E HN 0.468 nan 8.360 nan 0.000 0.452 187 E N -0.067 120.175 120.200 0.070 0.000 2.106 187 E HA -0.161 4.188 4.350 -0.003 0.000 0.192 187 E C 1.714 178.408 176.600 0.156 0.000 0.984 187 E CA 0.692 57.149 56.400 0.095 0.000 0.806 187 E CB -0.257 29.513 29.700 0.117 0.000 0.750 187 E HN 0.420 nan 8.360 nan 0.000 0.458 188 W N 2.439 123.770 121.300 0.052 0.000 2.355 188 W HA -0.222 4.437 4.660 -0.003 0.000 0.309 188 W C 2.268 178.827 176.519 0.065 0.000 1.206 188 W CA 1.354 58.767 57.345 0.114 0.000 1.284 188 W CB -0.164 29.466 29.460 0.283 0.000 1.145 188 W HN -0.019 nan 8.180 nan 0.000 0.502 189 R N 0.638 121.109 120.500 -0.049 0.000 2.096 189 R HA -0.230 4.108 4.340 -0.003 0.000 0.240 189 R C 2.611 178.795 176.300 -0.193 0.000 1.139 189 R CA 2.376 58.376 56.100 -0.167 0.000 0.952 189 R CB -0.971 29.290 30.300 -0.066 0.000 0.854 189 R HN 0.103 nan 8.270 nan 0.000 0.436 190 S N 0.169 115.798 115.700 -0.118 0.000 2.368 190 S HA -0.148 4.321 4.470 -0.003 0.000 0.225 190 S C 1.918 176.422 174.600 -0.161 0.000 1.030 190 S CA 1.284 59.415 58.200 -0.115 0.000 0.999 190 S CB -0.282 62.879 63.200 -0.064 0.000 0.844 190 S HN 0.378 nan 8.310 nan 0.000 0.459 191 L N 2.112 123.237 121.223 -0.163 0.000 2.046 191 L HA -0.006 4.332 4.340 -0.003 0.000 0.208 191 L C 2.448 179.184 176.870 -0.223 0.000 1.077 191 L CA 2.121 56.880 54.840 -0.135 0.000 0.747 191 L CB -0.643 41.370 42.059 -0.077 0.000 0.896 191 L HN 0.413 nan 8.230 nan 0.000 0.432 192 V N -3.535 116.112 119.914 -0.446 0.000 2.719 192 V HA -0.132 3.987 4.120 -0.003 0.000 0.252 192 V C 2.289 178.234 176.094 -0.248 0.000 1.065 192 V CA 1.301 63.357 62.300 -0.406 0.000 1.086 192 V CB -0.802 30.637 31.823 -0.641 0.000 0.700 192 V HN 0.410 nan 8.190 nan 0.000 0.467 193 L N -0.194 120.888 121.223 -0.236 0.000 2.093 193 L HA -0.082 4.256 4.340 -0.003 0.000 0.208 193 L C 2.919 179.668 176.870 -0.200 0.000 1.085 193 L CA 1.935 56.669 54.840 -0.176 0.000 0.755 193 L CB -0.500 41.470 42.059 -0.148 0.000 0.904 193 L HN 0.305 nan 8.230 nan 0.000 0.435 194 R N -0.596 119.731 120.500 -0.287 0.000 2.092 194 R HA -0.051 4.288 4.340 -0.003 0.000 0.231 194 R C 0.386 176.320 176.300 -0.610 0.000 1.119 194 R CA 1.121 56.937 56.100 -0.473 0.000 0.970 194 R CB 0.036 29.957 30.300 -0.632 0.000 0.864 194 R HN 0.321 nan 8.270 nan 0.000 0.440 195 H N -1.011 118.006 119.070 -0.089 0.000 2.423 195 H HA 0.256 4.811 4.556 -0.002 0.000 0.237 195 H C -2.092 173.192 175.328 -0.073 0.000 1.391 195 H CA -2.300 53.707 56.048 -0.069 0.000 1.453 195 H CB 1.486 31.210 29.762 -0.063 0.000 1.484 195 H HN 0.097 nan 8.280 nan 0.000 0.505 196 P HA -0.153 nan 4.420 nan 0.000 0.221 196 P C 1.729 179.040 177.300 0.018 0.000 1.145 196 P CA 1.136 64.228 63.100 -0.014 0.000 0.795 196 P CB 0.308 31.994 31.700 -0.025 0.000 0.775 197 S N -0.775 114.950 115.700 0.041 0.000 2.469 197 S HA -0.094 4.374 4.470 -0.003 0.000 0.238 197 S C 1.784 176.423 174.600 0.065 0.000 0.998 197 S CA 0.783 59.011 58.200 0.047 0.000 0.957 197 S CB -1.583 61.642 63.200 0.042 0.000 0.764 197 S HN 0.129 nan 8.310 nan 0.000 0.514 198 L N 0.169 121.432 121.223 0.067 0.000 2.353 198 L HA 0.120 4.458 4.340 -0.003 0.000 0.220 198 L C 1.718 178.683 176.870 0.158 0.000 1.133 198 L CA 0.839 55.739 54.840 0.099 0.000 0.798 198 L CB -0.445 41.640 42.059 0.043 0.000 0.922 198 L HN 0.362 nan 8.230 nan 0.000 0.445 199 L N -0.026 121.259 121.223 0.105 0.000 2.700 199 L HA 0.025 4.363 4.340 -0.003 0.000 0.234 199 L C 2.188 179.130 176.870 0.121 0.000 1.156 199 L CA -0.052 54.867 54.840 0.130 0.000 0.946 199 L CB -0.120 41.974 42.059 0.057 0.000 1.216 199 L HN 0.268 nan 8.230 nan 0.000 0.493 200 K N 0.403 120.873 120.400 0.116 0.000 2.147 200 K HA -0.170 4.148 4.320 -0.003 0.000 0.205 200 K C 1.409 178.096 176.600 0.145 0.000 1.049 200 K CA 1.695 58.042 56.287 0.100 0.000 0.936 200 K CB -0.321 32.225 32.500 0.077 0.000 0.722 200 K HN 0.313 nan 8.250 nan 0.000 0.446 201 N N 0.549 119.371 118.700 0.202 0.000 2.521 201 N HA -0.076 4.662 4.740 -0.003 0.000 0.188 201 N C 0.889 176.637 175.510 0.396 0.000 1.146 201 N CA 0.573 53.789 53.050 0.276 0.000 0.893 201 N CB 0.035 38.683 38.487 0.268 0.000 0.975 201 N HN 0.202 nan 8.380 nan 0.000 0.451 202 M N 0.075 119.820 119.600 0.242 0.000 2.431 202 M HA 0.219 4.697 4.480 -0.003 0.000 0.237 202 M C -0.334 175.956 176.300 -0.017 0.000 1.130 202 M CA 0.243 55.546 55.300 0.006 0.000 1.002 202 M CB -0.240 32.306 32.600 -0.089 0.000 1.524 202 M HN -0.092 nan 8.290 nan 0.000 0.482 203 T N 1.080 115.735 114.554 0.169 0.000 2.881 203 T HA 0.613 4.961 4.350 -0.003 0.000 0.290 203 T C -0.467 174.345 174.700 0.186 0.000 1.000 203 T CA -0.404 61.777 62.100 0.136 0.000 0.978 203 T CB 2.279 71.164 68.868 0.029 0.000 0.997 203 T HN 0.067 nan 8.240 nan 0.000 0.443 204 L N 3.877 125.212 121.223 0.187 0.000 2.301 204 L HA 0.323 4.662 4.340 -0.003 0.000 0.278 204 L C 1.554 178.408 176.870 -0.027 0.000 1.022 204 L CA -0.696 54.232 54.840 0.147 0.000 0.854 204 L CB 1.273 43.476 42.059 0.240 0.000 1.226 204 L HN 0.552 nan 8.230 nan 0.000 0.429 205 Q N 1.740 121.408 119.800 -0.221 0.000 2.226 205 Q HA -0.185 4.153 4.340 -0.003 0.000 0.204 205 Q C 1.486 177.318 176.000 -0.280 0.000 0.975 205 Q CA 1.669 57.291 55.803 -0.302 0.000 0.866 205 Q CB -0.164 28.355 28.738 -0.366 0.000 0.915 205 Q HN 0.652 nan 8.270 nan 0.000 0.440 206 Y N 0.540 120.847 120.300 0.011 0.000 2.315 206 Y HA -0.171 4.377 4.550 -0.003 0.000 0.288 206 Y C 2.223 178.150 175.900 0.046 0.000 1.154 206 Y CA 0.626 58.743 58.100 0.028 0.000 1.229 206 Y CB -0.706 37.776 38.460 0.036 0.000 0.980 206 Y HN 0.049 nan 8.280 nan 0.000 0.540 207 L N 0.033 121.353 121.223 0.163 0.000 2.265 207 L HA -0.221 4.117 4.340 -0.003 0.000 0.215 207 L C 2.656 179.612 176.870 0.143 0.000 1.117 207 L CA 1.500 56.458 54.840 0.197 0.000 0.782 207 L CB -0.845 41.363 42.059 0.248 0.000 0.914 207 L HN 0.305 nan 8.230 nan 0.000 0.441 208 K N 0.125 120.519 120.400 -0.010 0.000 2.148 208 K HA -0.132 4.187 4.320 -0.003 0.000 0.204 208 K C 1.391 178.048 176.600 0.095 0.000 1.050 208 K CA 1.789 58.090 56.287 0.022 0.000 0.942 208 K CB -1.453 31.015 32.500 -0.055 0.000 0.724 208 K HN 0.602 nan 8.250 nan 0.000 0.446 209 D N -0.318 120.142 120.400 0.100 0.000 2.501 209 D HA 0.410 5.048 4.640 -0.003 0.000 0.226 209 D C 1.324 177.699 176.300 0.124 0.000 1.198 209 D CA 0.208 54.272 54.000 0.106 0.000 0.830 209 D CB -0.406 40.452 40.800 0.097 0.000 1.014 209 D HN 0.448 nan 8.370 nan 0.000 0.496 210 I N 0.521 121.180 120.570 0.148 0.000 2.361 210 I HA -0.209 3.960 4.170 -0.003 0.000 0.251 210 I C 2.790 178.973 176.117 0.109 0.000 1.133 210 I CA 2.331 63.715 61.300 0.139 0.000 1.413 210 I CB 0.170 38.264 38.000 0.157 0.000 1.073 210 I HN 0.372 nan 8.210 nan 0.000 0.424 211 T N -2.783 111.836 114.554 0.107 0.000 2.962 211 T HA -0.120 4.228 4.350 -0.003 0.000 0.270 211 T C 1.685 176.427 174.700 0.070 0.000 1.088 211 T CA 1.435 63.587 62.100 0.086 0.000 1.127 211 T CB -0.924 67.996 68.868 0.086 0.000 0.883 211 T HN 0.533 nan 8.240 nan 0.000 0.493 212 T N -0.796 113.801 114.554 0.071 0.000 2.976 212 T HA 0.014 4.363 4.350 -0.003 0.000 0.257 212 T C 2.121 176.854 174.700 0.055 0.000 1.051 212 T CA 1.029 63.164 62.100 0.058 0.000 1.141 212 T CB -1.013 67.889 68.868 0.057 0.000 0.881 212 T HN 0.328 nan 8.240 nan 0.000 0.461 213 T N 1.096 115.689 114.554 0.065 0.000 2.821 213 T HA 0.265 4.614 4.350 -0.003 0.000 0.267 213 T C 0.727 175.455 174.700 0.046 0.000 1.046 213 T CA 1.571 63.704 62.100 0.056 0.000 1.139 213 T CB -0.639 68.270 68.868 0.068 0.000 0.871 213 T HN 0.617 nan 8.240 nan 0.000 0.454 214 F N 0.000 119.983 119.950 0.055 0.000 2.286 214 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 214 F CA 0.000 58.029 58.000 0.049 0.000 1.383 214 F CB 0.000 39.038 39.000 0.063 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574