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 1wql_1_B DATA FIRST_RESID 5 DATA SEQUENCE DLTKPIEWPE MPVSLELQNA VEQFYYREAQ LLDYQNYEAW LALLTQDIQY DATA SEQUENCE WMPIRTTHTS RNKAMEYVPP GGNAHFDETY ESMRARIRAR VSGLNWTEDP DATA SEQUENCE PSRSRHIVSN VIVRETESAG TLEVSSAFLC YRNRLERMTD IYVGERRDIL DATA SEQUENCE LRVSDGLGFK IAKRTILLDQ STITANNLSQ FF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.252 176.300 -0.080 0.000 2.045 5 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 5 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 6 L N 1.923 123.039 121.223 -0.178 0.000 2.551 6 L HA -0.000 4.352 4.340 0.021 0.000 0.228 6 L C 2.153 178.916 176.870 -0.177 0.000 1.153 6 L CA 1.377 56.015 54.840 -0.336 0.000 0.851 6 L CB -0.308 41.199 42.059 -0.920 0.000 0.959 6 L HN 0.459 nan 8.230 nan 0.000 0.451 7 T N -3.960 110.574 114.554 -0.034 0.000 3.129 7 T HA 0.117 4.480 4.350 0.021 0.000 0.251 7 T C 0.608 175.330 174.700 0.036 0.000 1.117 7 T CA -0.101 62.044 62.100 0.076 0.000 1.034 7 T CB 0.047 68.975 68.868 0.100 0.000 0.968 7 T HN 0.150 nan 8.240 nan 0.000 0.526 8 K N 2.018 122.416 120.400 -0.004 0.000 2.426 8 K HA 0.497 4.830 4.320 0.021 0.000 0.251 8 K C -2.933 173.649 176.600 -0.030 0.000 0.941 8 K CA -2.375 53.901 56.287 -0.020 0.000 0.808 8 K CB 2.117 34.591 32.500 -0.043 0.000 1.265 8 K HN 0.003 nan 8.250 nan 0.000 0.432 9 P HA 0.099 nan 4.420 nan 0.000 0.272 9 P C 0.104 177.340 177.300 -0.107 0.000 1.240 9 P CA -0.422 62.670 63.100 -0.014 0.000 0.791 9 P CB 0.389 32.118 31.700 0.049 0.000 0.978 10 I N -1.981 118.570 120.570 -0.031 0.000 3.060 10 I HA 0.119 4.301 4.170 0.021 0.000 0.285 10 I C 0.504 176.466 176.117 -0.259 0.000 1.190 10 I CA -0.229 61.040 61.300 -0.051 0.000 1.363 10 I CB 0.010 38.060 38.000 0.085 0.000 1.396 10 I HN 0.136 nan 8.210 nan 0.000 0.607 11 E N 5.863 125.948 120.200 -0.192 0.000 2.346 11 E HA 0.074 4.436 4.350 0.021 0.000 0.317 11 E C -0.526 175.988 176.600 -0.144 0.000 1.404 11 E CA -0.000 56.239 56.400 -0.269 0.000 1.534 11 E CB -0.427 29.188 29.700 -0.141 0.000 1.309 11 E HN 0.521 nan 8.360 nan 0.000 0.499 12 W N 1.993 123.305 121.300 0.021 0.000 2.158 12 W HA 0.280 4.956 4.660 0.027 0.000 0.339 12 W C -2.010 174.520 176.519 0.019 0.000 1.294 12 W CA -1.919 55.439 57.345 0.022 0.000 1.231 12 W CB -0.555 28.920 29.460 0.025 0.000 1.143 12 W HN 0.046 nan 8.180 nan 0.000 0.571 13 P HA 0.096 nan 4.420 nan 0.000 0.274 13 P C 0.245 177.734 177.300 0.315 0.000 1.231 13 P CA 0.101 63.346 63.100 0.242 0.000 0.790 13 P CB 1.455 33.243 31.700 0.148 0.000 0.951 14 E N 0.576 120.918 120.200 0.237 0.000 2.106 14 E HA -0.080 4.283 4.350 0.021 0.000 0.192 14 E C 0.916 177.589 176.600 0.121 0.000 0.984 14 E CA 0.862 57.392 56.400 0.217 0.000 0.806 14 E CB 0.019 29.812 29.700 0.156 0.000 0.750 14 E HN 0.461 nan 8.360 nan 0.000 0.458 15 M N 2.475 122.132 119.600 0.095 0.000 2.108 15 M HA 0.233 4.726 4.480 0.021 0.000 0.354 15 M C -2.436 173.898 176.300 0.056 0.000 1.229 15 M CA -2.304 53.031 55.300 0.058 0.000 1.081 15 M CB 1.026 33.655 32.600 0.048 0.000 1.606 15 M HN -0.248 nan 8.290 nan 0.000 0.467 16 P HA 0.117 nan 4.420 nan 0.000 0.272 16 P C -0.373 176.944 177.300 0.027 0.000 1.230 16 P CA -0.404 62.709 63.100 0.022 0.000 0.788 16 P CB 0.496 32.191 31.700 -0.008 0.000 0.949 17 V N -0.118 119.814 119.914 0.030 0.000 3.566 17 V HA 0.170 4.303 4.120 0.021 0.000 0.301 17 V C 0.862 176.970 176.094 0.022 0.000 1.105 17 V CA -0.243 62.075 62.300 0.030 0.000 1.142 17 V CB -0.827 31.016 31.823 0.033 0.000 1.107 17 V HN 0.804 nan 8.190 nan 0.000 0.481 18 S N 1.213 116.926 115.700 0.023 0.000 2.569 18 S HA 0.165 4.647 4.470 0.021 0.000 0.274 18 S C 0.884 175.496 174.600 0.020 0.000 1.353 18 S CA 0.128 58.341 58.200 0.020 0.000 1.023 18 S CB 0.075 63.287 63.200 0.020 0.000 0.876 18 S HN 0.730 nan 8.310 nan 0.000 0.540 19 L N 0.792 122.026 121.223 0.019 0.000 2.012 19 L HA -0.119 4.234 4.340 0.021 0.000 0.210 19 L C 3.077 179.962 176.870 0.025 0.000 1.073 19 L CA 1.948 56.800 54.840 0.020 0.000 0.748 19 L CB -0.742 41.328 42.059 0.019 0.000 0.891 19 L HN 0.876 nan 8.230 nan 0.000 0.431 20 E N 0.802 121.017 120.200 0.025 0.000 2.058 20 E HA -0.272 4.091 4.350 0.021 0.000 0.194 20 E C 2.204 178.831 176.600 0.044 0.000 0.997 20 E CA 1.669 58.087 56.400 0.030 0.000 0.801 20 E CB -0.156 29.557 29.700 0.022 0.000 0.746 20 E HN 0.321 nan 8.360 nan 0.000 0.450 21 L N 1.309 122.559 121.223 0.045 0.000 2.056 21 L HA -0.151 4.201 4.340 0.021 0.000 0.207 21 L C 2.640 179.535 176.870 0.042 0.000 1.078 21 L CA 1.954 56.835 54.840 0.069 0.000 0.749 21 L CB -0.829 41.265 42.059 0.058 0.000 0.901 21 L HN 0.106 nan 8.230 nan 0.000 0.433 22 Q N -0.058 119.753 119.800 0.018 0.000 2.061 22 Q HA -0.257 4.095 4.340 0.021 0.000 0.204 22 Q C 2.174 178.163 176.000 -0.020 0.000 0.984 22 Q CA 2.276 58.075 55.803 -0.007 0.000 0.846 22 Q CB -0.603 28.137 28.738 0.004 0.000 0.902 22 Q HN 0.662 nan 8.270 nan 0.000 0.421 23 N N -0.896 117.809 118.700 0.009 0.000 2.142 23 N HA -0.144 4.609 4.740 0.021 0.000 0.186 23 N C 1.544 177.061 175.510 0.012 0.000 1.023 23 N CA 1.288 54.345 53.050 0.013 0.000 0.852 23 N CB -0.099 38.411 38.487 0.038 0.000 0.998 23 N HN 0.349 nan 8.380 nan 0.000 0.424 24 A N 0.929 123.788 122.820 0.066 0.000 1.902 24 A HA -0.075 4.257 4.320 0.021 0.000 0.217 24 A C 2.505 180.138 177.584 0.083 0.000 1.181 24 A CA 1.381 53.523 52.037 0.177 0.000 0.623 24 A CB -0.820 18.365 19.000 0.308 0.000 0.818 24 A HN 0.189 nan 8.150 nan 0.000 0.443 25 V N 0.117 119.915 119.914 -0.193 0.000 2.295 25 V HA -0.269 3.864 4.120 0.021 0.000 0.246 25 V C 2.427 178.240 176.094 -0.468 0.000 1.049 25 V CA 2.303 64.220 62.300 -0.639 0.000 1.024 25 V CB -0.894 30.587 31.823 -0.570 0.000 0.648 25 V HN 0.645 nan 8.190 nan 0.000 0.447 26 E N -0.445 119.568 120.200 -0.312 0.000 2.051 26 E HA -0.243 4.119 4.350 0.021 0.000 0.192 26 E C 2.375 178.535 176.600 -0.733 0.000 0.991 26 E CA 1.180 57.291 56.400 -0.481 0.000 0.799 26 E CB -0.195 29.268 29.700 -0.395 0.000 0.748 26 E HN 0.517 nan 8.360 nan 0.000 0.449 27 Q N -0.084 119.516 119.800 -0.334 0.000 2.170 27 Q HA -0.158 4.195 4.340 0.021 0.000 0.203 27 Q C 1.996 178.002 176.000 0.009 0.000 0.976 27 Q CA 0.972 56.714 55.803 -0.102 0.000 0.858 27 Q CB -0.316 28.458 28.738 0.060 0.000 0.907 27 Q HN 0.304 nan 8.270 nan 0.000 0.433 28 F N 0.226 120.093 119.950 -0.139 0.000 2.113 28 F HA -0.233 4.304 4.527 0.016 0.000 0.297 28 F C 1.824 177.629 175.800 0.009 0.000 1.103 28 F CA 1.147 59.109 58.000 -0.063 0.000 1.248 28 F CB -0.419 38.463 39.000 -0.196 0.000 0.999 28 F HN -0.037 nan 8.300 nan 0.000 0.475 29 Y N -0.325 119.839 120.300 -0.228 0.000 2.224 29 Y HA -0.239 4.324 4.550 0.022 0.000 0.289 29 Y C 2.435 178.317 175.900 -0.030 0.000 1.146 29 Y CA 1.324 59.297 58.100 -0.211 0.000 1.182 29 Y CB -1.495 36.911 38.460 -0.090 0.000 0.983 29 Y HN 0.139 nan 8.280 nan 0.000 0.524 30 Y N -0.404 119.979 120.300 0.138 0.000 2.242 30 Y HA -0.158 4.403 4.550 0.017 0.000 0.291 30 Y C 2.431 178.359 175.900 0.047 0.000 1.137 30 Y CA 0.672 58.830 58.100 0.097 0.000 1.181 30 Y CB -0.936 37.581 38.460 0.095 0.000 0.989 30 Y HN 0.062 nan 8.280 nan 0.000 0.527 31 R N 0.026 120.613 120.500 0.145 0.000 2.073 31 R HA -0.136 4.216 4.340 0.021 0.000 0.229 31 R C 2.252 178.556 176.300 0.007 0.000 1.120 31 R CA 1.233 57.369 56.100 0.060 0.000 0.967 31 R CB -0.311 30.007 30.300 0.030 0.000 0.862 31 R HN 0.399 nan 8.270 nan 0.000 0.436 32 E N 0.965 121.102 120.200 -0.105 0.000 2.058 32 E HA -0.233 4.129 4.350 0.021 0.000 0.194 32 E C 1.912 178.550 176.600 0.065 0.000 0.997 32 E CA 1.403 57.784 56.400 -0.031 0.000 0.801 32 E CB -0.056 29.580 29.700 -0.106 0.000 0.746 32 E HN 0.348 nan 8.360 nan 0.000 0.450 33 A N 1.141 124.003 122.820 0.071 0.000 1.908 33 A HA -0.237 4.096 4.320 0.021 0.000 0.218 33 A C 2.154 179.759 177.584 0.035 0.000 1.181 33 A CA 1.596 53.660 52.037 0.044 0.000 0.627 33 A CB -0.538 18.575 19.000 0.188 0.000 0.818 33 A HN 0.329 nan 8.150 nan 0.000 0.445 34 Q N -0.421 119.443 119.800 0.107 0.000 2.124 34 Q HA -0.125 4.227 4.340 0.021 0.000 0.202 34 Q C 2.193 178.285 176.000 0.154 0.000 0.977 34 Q CA 1.325 57.234 55.803 0.178 0.000 0.850 34 Q CB -0.380 28.438 28.738 0.134 0.000 0.901 34 Q HN 0.745 nan 8.270 nan 0.000 0.429 35 L N 0.182 121.439 121.223 0.057 0.000 2.046 35 L HA -0.191 4.162 4.340 0.021 0.000 0.208 35 L C 2.435 179.217 176.870 -0.147 0.000 1.077 35 L CA 0.890 55.739 54.840 0.014 0.000 0.747 35 L CB -0.510 41.610 42.059 0.101 0.000 0.896 35 L HN 0.205 nan 8.230 nan 0.000 0.432 36 L N -0.554 120.514 121.223 -0.259 0.000 2.056 36 L HA -0.185 4.168 4.340 0.021 0.000 0.207 36 L C 2.103 178.790 176.870 -0.305 0.000 1.078 36 L CA 1.010 55.567 54.840 -0.471 0.000 0.749 36 L CB -0.574 40.992 42.059 -0.823 0.000 0.901 36 L HN 0.263 nan 8.230 nan 0.000 0.433 37 D N -0.854 119.458 120.400 -0.146 0.000 2.310 37 D HA -0.150 4.503 4.640 0.021 0.000 0.212 37 D C 1.241 177.371 176.300 -0.283 0.000 0.965 37 D CA 1.322 55.259 54.000 -0.105 0.000 0.879 37 D CB 0.087 40.868 40.800 -0.033 0.000 0.921 37 D HN 0.376 nan 8.370 nan 0.000 0.510 38 Y N 0.026 120.245 120.300 -0.135 0.000 2.555 38 Y HA 0.144 4.706 4.550 0.020 0.000 0.259 38 Y C 0.359 176.133 175.900 -0.210 0.000 1.179 38 Y CA -0.200 57.827 58.100 -0.122 0.000 1.230 38 Y CB 0.239 38.649 38.460 -0.082 0.000 1.146 38 Y HN -0.193 nan 8.280 nan 0.000 0.526 39 Q N 0.065 119.679 119.800 -0.309 0.000 2.481 39 Q HA -0.279 4.074 4.340 0.021 0.000 0.272 39 Q C -0.229 175.407 176.000 -0.607 0.000 1.157 39 Q CA 0.590 55.988 55.803 -0.675 0.000 0.935 39 Q CB -1.449 27.143 28.738 -0.244 0.000 1.338 39 Q HN 0.294 nan 8.270 nan 0.000 0.494 40 N N 0.055 118.518 118.700 -0.396 0.000 3.188 40 N HA 0.097 4.850 4.740 0.021 0.000 0.279 40 N C -0.060 175.378 175.510 -0.121 0.000 1.213 40 N CA 0.023 52.974 53.050 -0.164 0.000 1.138 40 N CB 0.061 38.521 38.487 -0.045 0.000 1.417 40 N HN 0.214 nan 8.380 nan 0.000 0.526 41 Y N 0.686 121.038 120.300 0.087 0.000 2.274 41 Y HA -0.124 4.438 4.550 0.021 0.000 0.290 41 Y C 1.794 177.804 175.900 0.183 0.000 1.145 41 Y CA 1.027 59.212 58.100 0.142 0.000 1.203 41 Y CB 0.068 38.584 38.460 0.093 0.000 0.984 41 Y HN 0.395 nan 8.280 nan 0.000 0.533 42 E N -0.000 120.341 120.200 0.236 0.000 2.047 42 E HA -0.149 4.214 4.350 0.021 0.000 0.191 42 E C 2.416 179.095 176.600 0.132 0.000 0.987 42 E CA 1.245 57.737 56.400 0.154 0.000 0.799 42 E CB -0.477 29.285 29.700 0.105 0.000 0.752 42 E HN 0.391 nan 8.360 nan 0.000 0.449 43 A N 0.141 123.036 122.820 0.124 0.000 1.972 43 A HA -0.173 4.160 4.320 0.021 0.000 0.219 43 A C 1.948 179.611 177.584 0.133 0.000 1.169 43 A CA 1.278 53.376 52.037 0.102 0.000 0.635 43 A CB -0.903 18.144 19.000 0.078 0.000 0.810 43 A HN 0.510 nan 8.150 nan 0.000 0.446 44 W N 0.268 121.567 121.300 -0.001 0.000 2.379 44 W HA -0.095 4.576 4.660 0.019 0.000 0.307 44 W C 1.677 178.184 176.519 -0.020 0.000 1.200 44 W CA 1.522 58.859 57.345 -0.012 0.000 1.297 44 W CB -0.420 29.035 29.460 -0.008 0.000 1.140 44 W HN 0.281 nan 8.180 nan 0.000 0.507 45 L N 1.917 123.148 121.223 0.013 0.000 2.081 45 L HA -0.108 4.245 4.340 0.021 0.000 0.212 45 L C 2.301 179.061 176.870 -0.183 0.000 1.080 45 L CA 2.677 57.360 54.840 -0.263 0.000 0.754 45 L CB -1.367 40.609 42.059 -0.138 0.000 0.893 45 L HN 0.079 nan 8.230 nan 0.000 0.433 46 A N -1.057 121.745 122.820 -0.031 0.000 2.178 46 A HA -0.071 4.262 4.320 0.021 0.000 0.218 46 A C 2.067 179.660 177.584 0.015 0.000 1.157 46 A CA 1.370 53.435 52.037 0.046 0.000 0.689 46 A CB -0.801 18.233 19.000 0.056 0.000 0.787 46 A HN 0.541 nan 8.150 nan 0.000 0.465 47 L N -0.722 120.448 121.223 -0.088 0.000 2.558 47 L HA 0.196 4.548 4.340 0.021 0.000 0.225 47 L C 0.006 176.855 176.870 -0.035 0.000 1.128 47 L CA -0.127 54.706 54.840 -0.012 0.000 0.868 47 L CB -0.287 41.765 42.059 -0.011 0.000 1.006 47 L HN 0.276 nan 8.230 nan 0.000 0.454 48 L N -0.135 121.025 121.223 -0.105 0.000 2.325 48 L HA 0.344 4.696 4.340 0.021 0.000 0.279 48 L C 0.729 177.665 176.870 0.110 0.000 1.054 48 L CA -0.583 54.238 54.840 -0.031 0.000 0.804 48 L CB 1.327 43.290 42.059 -0.160 0.000 1.200 48 L HN 0.042 nan 8.230 nan 0.000 0.436 49 T N -1.925 112.665 114.554 0.060 0.000 2.849 49 T HA 0.110 4.473 4.350 0.021 0.000 0.284 49 T C 0.847 175.525 174.700 -0.037 0.000 1.004 49 T CA -0.753 61.339 62.100 -0.014 0.000 1.021 49 T CB 1.186 70.044 68.868 -0.017 0.000 1.013 49 T HN 0.509 nan 8.240 nan 0.000 0.527 50 Q N 0.499 120.166 119.800 -0.221 0.000 2.226 50 Q HA -0.081 4.271 4.340 0.021 0.000 0.204 50 Q C 1.104 177.066 176.000 -0.063 0.000 0.975 50 Q CA 1.281 56.903 55.803 -0.301 0.000 0.866 50 Q CB -0.210 28.344 28.738 -0.308 0.000 0.915 50 Q HN 0.725 nan 8.270 nan 0.000 0.440 51 D N 0.183 120.565 120.400 -0.029 0.000 2.328 51 D HA 0.034 4.687 4.640 0.021 0.000 0.221 51 D C 0.600 176.926 176.300 0.043 0.000 1.072 51 D CA -0.259 53.745 54.000 0.005 0.000 0.850 51 D CB 0.063 40.859 40.800 -0.007 0.000 0.922 51 D HN 0.162 nan 8.370 nan 0.000 0.516 52 I N 1.579 122.195 120.570 0.076 0.000 2.880 52 I HA -0.183 4.000 4.170 0.021 0.000 0.296 52 I C -0.100 176.081 176.117 0.107 0.000 1.220 52 I CA 0.575 61.934 61.300 0.098 0.000 1.435 52 I CB 0.320 38.387 38.000 0.111 0.000 1.339 52 I HN -0.139 nan 8.210 nan 0.000 0.583 53 Q N 6.954 126.829 119.800 0.124 0.000 2.394 53 Q HA 0.205 4.557 4.340 0.021 0.000 0.261 53 Q C -1.633 174.505 176.000 0.229 0.000 1.023 53 Q CA -0.527 55.358 55.803 0.137 0.000 0.720 53 Q CB 1.478 30.262 28.738 0.077 0.000 1.241 53 Q HN 0.649 nan 8.270 nan 0.000 0.483 54 Y N 2.849 123.220 120.300 0.119 0.000 2.518 54 Y HA 0.347 4.909 4.550 0.020 0.000 0.344 54 Y C -1.382 174.702 175.900 0.306 0.000 0.982 54 Y CA -0.752 57.436 58.100 0.148 0.000 1.234 54 Y CB 0.532 39.001 38.460 0.015 0.000 1.114 54 Y HN 0.643 nan 8.280 nan 0.000 0.515 55 W N 8.955 130.240 121.300 -0.025 0.000 2.739 55 W HA 0.533 5.205 4.660 0.020 0.000 0.331 55 W C -1.855 174.720 176.519 0.093 0.000 1.049 55 W CA -1.975 55.424 57.345 0.091 0.000 1.234 55 W CB 1.665 31.177 29.460 0.087 0.000 1.404 55 W HN 0.463 nan 8.180 nan 0.000 0.477 56 M N 10.736 130.392 119.600 0.094 0.000 1.987 56 M HA 0.331 4.823 4.480 0.021 0.000 0.298 56 M C -2.473 173.732 176.300 -0.159 0.000 0.892 56 M CA -1.932 53.363 55.300 -0.008 0.000 0.885 56 M CB 1.342 34.177 32.600 0.391 0.000 1.469 56 M HN 0.097 nan 8.290 nan 0.000 0.389 57 P HA 0.099 nan 4.420 nan 0.000 0.269 57 P C -0.587 176.644 177.300 -0.116 0.000 1.215 57 P CA 0.113 62.995 63.100 -0.365 0.000 0.780 57 P CB 0.930 32.303 31.700 -0.544 0.000 0.898 58 I N 2.489 122.947 120.570 -0.188 0.000 2.529 58 I HA 0.163 4.345 4.170 0.021 0.000 0.284 58 I C 1.296 177.355 176.117 -0.096 0.000 1.082 58 I CA -0.068 61.092 61.300 -0.234 0.000 1.406 58 I CB 0.334 38.181 38.000 -0.256 0.000 1.405 58 I HN 0.179 nan 8.210 nan 0.000 0.548 59 R N 3.776 124.224 120.500 -0.086 0.000 2.562 59 R HA 0.536 4.889 4.340 0.021 0.000 0.298 59 R C -0.503 175.725 176.300 -0.120 0.000 0.961 59 R CA -0.641 55.313 56.100 -0.244 0.000 0.881 59 R CB 2.099 32.191 30.300 -0.347 0.000 1.159 59 R HN 0.698 nan 8.270 nan 0.000 0.450 60 T N -1.659 112.839 114.554 -0.092 0.000 2.926 60 T HA 0.424 4.787 4.350 0.021 0.000 0.289 60 T C -0.040 174.650 174.700 -0.018 0.000 1.054 60 T CA -0.789 61.300 62.100 -0.019 0.000 1.015 60 T CB 1.914 70.838 68.868 0.093 0.000 1.167 60 T HN 0.295 nan 8.240 nan 0.000 0.526 61 T N 2.124 116.578 114.554 -0.166 0.000 2.744 61 T HA 0.600 4.962 4.350 0.021 0.000 0.291 61 T C -0.950 173.476 174.700 -0.456 0.000 0.957 61 T CA -0.246 61.739 62.100 -0.190 0.000 1.002 61 T CB 0.036 68.811 68.868 -0.155 0.000 0.919 61 T HN 0.761 nan 8.240 nan 0.000 0.468 62 H N -0.369 118.685 119.070 -0.026 0.000 2.990 62 H HA 0.482 5.050 4.556 0.021 0.000 0.343 62 H C 0.183 175.506 175.328 -0.009 0.000 1.270 62 H CA -0.914 55.126 56.048 -0.014 0.000 1.118 62 H CB 0.842 30.599 29.762 -0.008 0.000 1.861 62 H HN 0.652 nan 8.280 nan 0.000 0.544 63 T N -1.338 113.294 114.554 0.130 0.000 2.856 63 T HA 0.043 4.405 4.350 0.021 0.000 0.306 63 T C 1.175 175.916 174.700 0.069 0.000 1.062 63 T CA -0.050 62.092 62.100 0.069 0.000 1.083 63 T CB 0.829 69.729 68.868 0.052 0.000 0.984 63 T HN 0.523 nan 8.240 nan 0.000 0.542 64 S N 1.050 116.776 115.700 0.044 0.000 2.383 64 S HA -0.166 4.317 4.470 0.021 0.000 0.229 64 S C 2.206 176.825 174.600 0.032 0.000 1.030 64 S CA 1.559 59.781 58.200 0.037 0.000 1.002 64 S CB -0.494 62.722 63.200 0.027 0.000 0.829 64 S HN 0.887 nan 8.310 nan 0.000 0.467 65 R N 1.666 122.184 120.500 0.029 0.000 2.120 65 R HA 0.048 4.400 4.340 0.021 0.000 0.234 65 R C 1.001 177.310 176.300 0.016 0.000 1.123 65 R CA 1.809 57.922 56.100 0.021 0.000 0.975 65 R CB -0.582 29.730 30.300 0.020 0.000 0.866 65 R HN 0.383 nan 8.270 nan 0.000 0.446 66 N N 1.065 119.780 118.700 0.025 0.000 2.276 66 N HA 0.015 4.768 4.740 0.021 0.000 0.212 66 N C 0.538 176.021 175.510 -0.045 0.000 1.127 66 N CA -0.074 52.972 53.050 -0.006 0.000 0.834 66 N CB 0.439 38.945 38.487 0.032 0.000 1.014 66 N HN 0.405 nan 8.380 nan 0.000 0.491 67 K N 0.472 120.873 120.400 0.002 0.000 2.360 67 K HA -0.063 4.269 4.320 0.021 0.000 0.201 67 K C 1.718 178.314 176.600 -0.006 0.000 1.046 67 K CA 1.205 57.499 56.287 0.013 0.000 0.940 67 K CB -0.027 32.497 32.500 0.041 0.000 0.748 67 K HN 0.017 nan 8.250 nan 0.000 0.465 68 A N 1.098 123.902 122.820 -0.026 0.000 2.172 68 A HA 0.026 4.358 4.320 0.021 0.000 0.216 68 A C 1.843 179.396 177.584 -0.051 0.000 1.154 68 A CA 0.993 53.023 52.037 -0.012 0.000 0.701 68 A CB -0.486 18.506 19.000 -0.014 0.000 0.789 68 A HN 0.430 nan 8.150 nan 0.000 0.465 69 M N -1.212 118.271 119.600 -0.195 0.000 2.428 69 M HA 0.070 4.562 4.480 0.021 0.000 0.239 69 M C 1.655 177.770 176.300 -0.310 0.000 1.121 69 M CA 0.443 55.533 55.300 -0.351 0.000 1.019 69 M CB 0.067 32.225 32.600 -0.737 0.000 1.485 69 M HN 0.639 nan 8.290 nan 0.000 0.484 70 E N 1.222 121.353 120.200 -0.116 0.000 2.038 70 E HA -0.159 4.203 4.350 0.021 0.000 0.195 70 E C -0.363 176.174 176.600 -0.105 0.000 1.000 70 E CA 1.294 57.680 56.400 -0.023 0.000 0.803 70 E CB 0.159 29.829 29.700 -0.050 0.000 0.750 70 E HN 0.392 nan 8.360 nan 0.000 0.448 71 Y N 0.487 120.800 120.300 0.022 0.000 2.336 71 Y HA 0.221 4.784 4.550 0.021 0.000 0.335 71 Y C -0.201 175.733 175.900 0.058 0.000 1.046 71 Y CA -0.841 57.274 58.100 0.026 0.000 1.198 71 Y CB 1.575 40.041 38.460 0.011 0.000 1.182 71 Y HN -0.178 nan 8.280 nan 0.000 0.502 72 V N 7.342 127.370 119.914 0.189 0.000 2.485 72 V HA 0.033 4.166 4.120 0.021 0.000 0.287 72 V C -1.614 174.654 176.094 0.291 0.000 1.022 72 V CA -1.515 60.892 62.300 0.178 0.000 1.067 72 V CB -0.089 31.810 31.823 0.126 0.000 0.967 72 V HN 0.632 nan 8.190 nan 0.000 0.479 73 P HA 0.178 nan 4.420 nan 0.000 0.270 73 P C -2.678 174.775 177.300 0.256 0.000 1.227 73 P CA -1.276 61.977 63.100 0.255 0.000 0.788 73 P CB -0.226 31.556 31.700 0.137 0.000 0.926 74 P HA 0.104 nan 4.420 nan 0.000 0.267 74 P C 1.000 178.245 177.300 -0.090 0.000 1.200 74 P CA 1.207 64.191 63.100 -0.193 0.000 0.772 74 P CB -0.151 31.330 31.700 -0.364 0.000 0.855 75 G N 0.786 109.514 108.800 -0.119 0.000 2.195 75 G HA2 -0.133 3.839 3.960 0.021 0.000 0.246 75 G HA3 -0.133 3.839 3.960 0.021 0.000 0.246 75 G C 0.553 175.458 174.900 0.009 0.000 0.984 75 G CA -0.122 44.947 45.100 -0.052 0.000 0.633 75 G HN 0.906 nan 8.290 nan 0.000 0.525 76 G N -0.550 108.284 108.800 0.057 0.000 2.613 76 G HA2 0.532 4.504 3.960 0.021 0.000 0.303 76 G HA3 0.532 4.504 3.960 0.021 0.000 0.303 76 G C -0.054 174.907 174.900 0.101 0.000 1.312 76 G CA 0.080 45.230 45.100 0.082 0.000 1.036 76 G HN 0.436 nan 8.290 nan 0.000 0.513 77 N N -0.512 118.236 118.700 0.081 0.000 2.415 77 N HA 0.518 5.271 4.740 0.021 0.000 0.248 77 N C -0.072 175.488 175.510 0.084 0.000 1.271 77 N CA 0.651 53.741 53.050 0.068 0.000 0.913 77 N CB 1.137 39.644 38.487 0.032 0.000 1.129 77 N HN 0.829 nan 8.380 nan 0.000 0.444 78 A N 1.082 123.941 122.820 0.065 0.000 2.599 78 A HA 0.392 4.724 4.320 0.021 0.000 0.290 78 A C 0.039 177.592 177.584 -0.052 0.000 1.101 78 A CA -0.551 51.502 52.037 0.026 0.000 0.674 78 A CB 0.527 19.736 19.000 0.350 0.000 1.277 78 A HN 0.791 nan 8.150 nan 0.000 0.419 79 H N -0.570 118.530 119.070 0.050 0.000 2.372 79 H HA 0.224 4.792 4.556 0.021 0.000 0.301 79 H C -0.563 174.620 175.328 -0.240 0.000 1.065 79 H CA 1.504 57.459 56.048 -0.155 0.000 1.364 79 H CB 0.030 29.662 29.762 -0.217 0.000 1.406 79 H HN 0.425 nan 8.280 nan 0.000 0.521 80 F N 0.128 120.282 119.950 0.341 0.000 2.581 80 F HA 0.304 4.843 4.527 0.021 0.000 0.311 80 F C -0.591 175.469 175.800 0.434 0.000 1.113 80 F CA -1.373 56.840 58.000 0.356 0.000 0.935 80 F CB 2.198 41.450 39.000 0.421 0.000 1.232 80 F HN -0.184 nan 8.300 nan 0.000 0.445 81 D N 2.382 123.128 120.400 0.577 0.000 2.584 81 D HA 0.161 4.814 4.640 0.021 0.000 0.238 81 D C -0.983 175.488 176.300 0.285 0.000 1.302 81 D CA -0.107 54.144 54.000 0.419 0.000 0.884 81 D CB 0.553 41.515 40.800 0.270 0.000 1.456 81 D HN 0.379 nan 8.370 nan 0.000 0.528 82 E N 0.300 120.683 120.200 0.305 0.000 2.249 82 E HA 0.599 4.962 4.350 0.021 0.000 0.263 82 E C 0.451 177.125 176.600 0.124 0.000 0.950 82 E CA -0.649 55.860 56.400 0.181 0.000 0.827 82 E CB 1.556 31.323 29.700 0.111 0.000 1.220 82 E HN 0.410 nan 8.360 nan 0.000 0.411 83 T N -2.920 111.671 114.554 0.062 0.000 2.910 83 T HA 0.253 4.616 4.350 0.021 0.000 0.287 83 T C 0.849 175.568 174.700 0.031 0.000 1.050 83 T CA -0.685 61.453 62.100 0.063 0.000 1.011 83 T CB 0.620 69.525 68.868 0.062 0.000 1.195 83 T HN 0.466 nan 8.240 nan 0.000 0.540 84 Y N 0.842 121.114 120.300 -0.046 0.000 2.165 84 Y HA -0.124 4.438 4.550 0.020 0.000 0.286 84 Y C 2.496 178.354 175.900 -0.071 0.000 1.155 84 Y CA 1.960 60.013 58.100 -0.079 0.000 1.164 84 Y CB -0.094 38.326 38.460 -0.067 0.000 0.978 84 Y HN 0.645 nan 8.280 nan 0.000 0.513 85 E N -0.408 119.869 120.200 0.128 0.000 2.152 85 E HA -0.152 4.210 4.350 0.021 0.000 0.192 85 E C 2.455 179.037 176.600 -0.031 0.000 0.983 85 E CA 1.224 57.660 56.400 0.059 0.000 0.818 85 E CB -0.477 29.276 29.700 0.088 0.000 0.758 85 E HN 0.596 nan 8.360 nan 0.000 0.467 86 S N 0.377 116.059 115.700 -0.030 0.000 2.383 86 S HA -0.102 4.380 4.470 0.021 0.000 0.227 86 S C 1.975 176.516 174.600 -0.099 0.000 1.026 86 S CA 0.742 58.923 58.200 -0.032 0.000 0.981 86 S CB -0.085 63.122 63.200 0.011 0.000 0.818 86 S HN 0.029 nan 8.310 nan 0.000 0.472 87 M N 1.662 121.141 119.600 -0.203 0.000 2.132 87 M HA 0.076 4.569 4.480 0.021 0.000 0.263 87 M C 2.453 178.590 176.300 -0.272 0.000 1.065 87 M CA 1.368 56.469 55.300 -0.333 0.000 1.122 87 M CB -1.344 30.950 32.600 -0.510 0.000 1.365 87 M HN 0.491 nan 8.290 nan 0.000 0.411 88 R N 0.177 120.503 120.500 -0.290 0.000 2.081 88 R HA -0.108 4.244 4.340 0.021 0.000 0.235 88 R C 2.091 178.333 176.300 -0.098 0.000 1.131 88 R CA 1.689 57.665 56.100 -0.206 0.000 0.960 88 R CB -0.150 30.047 30.300 -0.172 0.000 0.856 88 R HN 0.319 nan 8.270 nan 0.000 0.436 89 A N 0.938 123.713 122.820 -0.074 0.000 1.898 89 A HA -0.140 4.192 4.320 0.021 0.000 0.216 89 A C 2.170 179.731 177.584 -0.039 0.000 1.181 89 A CA 1.285 53.298 52.037 -0.040 0.000 0.620 89 A CB -0.374 18.614 19.000 -0.021 0.000 0.819 89 A HN 0.342 nan 8.150 nan 0.000 0.442 90 R N -0.495 119.983 120.500 -0.036 0.000 2.081 90 R HA -0.063 4.290 4.340 0.021 0.000 0.235 90 R C 1.899 178.178 176.300 -0.035 0.000 1.131 90 R CA 1.410 57.508 56.100 -0.004 0.000 0.960 90 R CB -0.345 30.003 30.300 0.081 0.000 0.856 90 R HN 0.441 nan 8.270 nan 0.000 0.436 91 I N 0.690 121.236 120.570 -0.039 0.000 2.226 91 I HA -0.257 3.926 4.170 0.021 0.000 0.245 91 I C 2.471 178.554 176.117 -0.057 0.000 1.100 91 I CA 1.317 62.584 61.300 -0.054 0.000 1.374 91 I CB -0.949 37.054 38.000 0.005 0.000 1.057 91 I HN 0.230 nan 8.210 nan 0.000 0.413 92 R N 1.181 121.654 120.500 -0.044 0.000 2.083 92 R HA -0.193 4.159 4.340 0.021 0.000 0.237 92 R C 2.337 178.598 176.300 -0.064 0.000 1.137 92 R CA 1.954 58.031 56.100 -0.038 0.000 0.951 92 R CB -0.117 30.165 30.300 -0.031 0.000 0.851 92 R HN 0.325 nan 8.270 nan 0.000 0.434 93 A N 0.807 123.578 122.820 -0.083 0.000 1.898 93 A HA -0.169 4.164 4.320 0.021 0.000 0.216 93 A C 2.146 179.637 177.584 -0.156 0.000 1.181 93 A CA 1.433 53.401 52.037 -0.117 0.000 0.620 93 A CB -0.493 18.442 19.000 -0.109 0.000 0.819 93 A HN 0.284 nan 8.150 nan 0.000 0.442 94 R N 0.307 120.701 120.500 -0.177 0.000 2.091 94 R HA -0.128 4.225 4.340 0.021 0.000 0.238 94 R C 1.665 177.880 176.300 -0.141 0.000 1.136 94 R CA 2.190 58.148 56.100 -0.236 0.000 0.959 94 R CB -0.881 29.152 30.300 -0.445 0.000 0.856 94 R HN 0.605 nan 8.270 nan 0.000 0.437 95 V N -0.635 119.235 119.914 -0.073 0.000 3.514 95 V HA 0.187 4.319 4.120 0.021 0.000 0.301 95 V C 1.342 177.415 176.094 -0.036 0.000 1.346 95 V CA 0.755 63.053 62.300 -0.004 0.000 1.156 95 V CB -0.133 31.729 31.823 0.065 0.000 1.029 95 V HN 0.362 nan 8.190 nan 0.000 0.428 96 S N 0.216 115.864 115.700 -0.086 0.000 2.461 96 S HA 0.254 4.737 4.470 0.021 0.000 0.228 96 S C 1.891 176.423 174.600 -0.114 0.000 1.005 96 S CA 1.017 59.159 58.200 -0.097 0.000 0.942 96 S CB -0.213 62.908 63.200 -0.131 0.000 0.776 96 S HN 1.865 nan 8.310 nan 0.000 0.514 97 G N 0.785 109.499 108.800 -0.142 0.000 2.157 97 G HA2 -0.202 3.770 3.960 0.021 0.000 0.248 97 G HA3 -0.202 3.770 3.960 0.021 0.000 0.248 97 G C 0.394 175.105 174.900 -0.316 0.000 0.979 97 G CA 0.452 45.472 45.100 -0.133 0.000 0.650 97 G HN 0.589 nan 8.290 nan 0.000 0.529 98 L N -0.437 120.474 121.223 -0.520 0.000 2.966 98 L HA 0.336 4.689 4.340 0.021 0.000 0.262 98 L C 0.873 176.928 176.870 -1.358 0.000 1.165 98 L CA -0.136 54.065 54.840 -1.065 0.000 0.978 98 L CB 0.460 42.177 42.059 -0.569 0.000 1.337 98 L HN 0.133 nan 8.230 nan 0.000 0.563 99 N N 0.597 118.842 118.700 -0.758 0.000 2.968 99 N HA 0.028 4.780 4.740 0.021 0.000 0.271 99 N C 0.719 176.015 175.510 -0.356 0.000 1.174 99 N CA -0.240 52.499 53.050 -0.518 0.000 1.096 99 N CB 0.020 38.330 38.487 -0.295 0.000 1.403 99 N HN 0.151 nan 8.380 nan 0.000 0.522 100 W N 0.655 121.940 121.300 -0.024 0.000 2.290 100 W HA -0.257 4.415 4.660 0.021 0.000 0.311 100 W C 2.302 178.805 176.519 -0.026 0.000 1.238 100 W CA 0.994 58.327 57.345 -0.020 0.000 1.255 100 W CB -0.566 28.884 29.460 -0.015 0.000 1.145 100 W HN 0.352 nan 8.180 nan 0.000 0.506 101 T N -0.179 114.458 114.554 0.138 0.000 2.881 101 T HA -0.162 4.201 4.350 0.021 0.000 0.270 101 T C 1.216 175.926 174.700 0.017 0.000 1.068 101 T CA 1.321 63.460 62.100 0.065 0.000 1.131 101 T CB -0.185 68.693 68.868 0.016 0.000 0.871 101 T HN -0.051 nan 8.240 nan 0.000 0.479 102 E N 1.086 121.276 120.200 -0.018 0.000 2.789 102 E HA 0.249 4.611 4.350 0.021 0.000 0.208 102 E C -0.916 175.681 176.600 -0.006 0.000 0.988 102 E CA -0.056 56.322 56.400 -0.037 0.000 1.092 102 E CB 0.563 30.196 29.700 -0.112 0.000 1.066 102 E HN 0.333 nan 8.360 nan 0.000 0.465 103 D N 0.723 121.152 120.400 0.049 0.000 2.354 103 D HA 0.225 4.878 4.640 0.021 0.000 0.230 103 D C -2.765 173.638 176.300 0.172 0.000 1.361 103 D CA -1.743 52.306 54.000 0.083 0.000 0.992 103 D CB 1.784 42.604 40.800 0.033 0.000 1.409 103 D HN -0.207 nan 8.370 nan 0.000 0.573 104 P HA 0.124 nan 4.420 nan 0.000 0.263 104 P C -2.450 174.879 177.300 0.049 0.000 1.175 104 P CA -0.634 62.508 63.100 0.070 0.000 0.761 104 P CB 0.132 31.864 31.700 0.055 0.000 0.794 105 P HA 0.062 nan 4.420 nan 0.000 0.274 105 P C -0.482 176.828 177.300 0.016 0.000 1.231 105 P CA -0.053 63.062 63.100 0.026 0.000 0.790 105 P CB 0.757 32.477 31.700 0.034 0.000 0.951 106 S N 1.565 117.271 115.700 0.010 0.000 2.614 106 S HA 0.255 4.738 4.470 0.021 0.000 0.265 106 S C 0.462 175.067 174.600 0.009 0.000 1.303 106 S CA -0.490 57.715 58.200 0.008 0.000 1.000 106 S CB 0.159 63.362 63.200 0.005 0.000 0.935 106 S HN 0.322 nan 8.310 nan 0.000 0.551 107 R N 1.568 122.078 120.500 0.017 0.000 2.215 107 R HA 0.399 4.752 4.340 0.021 0.000 0.336 107 R C -0.295 176.045 176.300 0.067 0.000 0.996 107 R CA -0.275 55.838 56.100 0.022 0.000 0.847 107 R CB 1.098 31.421 30.300 0.039 0.000 1.127 107 R HN 0.725 nan 8.270 nan 0.000 0.465 108 S N 2.086 117.822 115.700 0.060 0.000 2.648 108 S HA 0.722 5.205 4.470 0.021 0.000 0.305 108 S C -0.632 174.050 174.600 0.137 0.000 1.094 108 S CA -1.046 57.228 58.200 0.123 0.000 0.983 108 S CB 2.445 65.729 63.200 0.140 0.000 1.101 108 S HN 0.463 nan 8.310 nan 0.000 0.514 109 R N 0.539 121.140 120.500 0.168 0.000 2.510 109 R HA 0.399 4.752 4.340 0.021 0.000 0.294 109 R C -2.186 174.191 176.300 0.129 0.000 1.056 109 R CA -0.304 55.886 56.100 0.151 0.000 0.918 109 R CB 0.480 30.830 30.300 0.084 0.000 1.187 109 R HN 0.915 nan 8.270 nan 0.000 0.437 110 H N 4.544 123.686 119.070 0.122 0.000 2.746 110 H HA 0.389 4.957 4.556 0.020 0.000 0.269 110 H C 0.011 175.426 175.328 0.144 0.000 1.248 110 H CA -0.239 55.904 56.048 0.158 0.000 1.258 110 H CB 0.204 30.040 29.762 0.125 0.000 1.441 110 H HN 0.413 nan 8.280 nan 0.000 0.508 111 I N 3.127 123.816 120.570 0.198 0.000 2.441 111 I HA 0.146 4.329 4.170 0.021 0.000 0.287 111 I C -0.177 176.058 176.117 0.197 0.000 1.049 111 I CA -0.382 61.006 61.300 0.146 0.000 1.381 111 I CB 0.873 38.922 38.000 0.081 0.000 1.409 111 I HN 0.200 nan 8.210 nan 0.000 0.523 112 V N 5.412 125.451 119.914 0.207 0.000 2.656 112 V HA 0.610 4.743 4.120 0.021 0.000 0.307 112 V C -0.204 176.042 176.094 0.254 0.000 1.051 112 V CA -0.253 62.194 62.300 0.245 0.000 0.893 112 V CB 1.889 33.892 31.823 0.299 0.000 0.999 112 V HN 0.850 nan 8.190 nan 0.000 0.426 113 S N 2.660 118.468 115.700 0.181 0.000 2.727 113 S HA 0.519 5.001 4.470 0.021 0.000 0.278 113 S C -0.568 174.095 174.600 0.105 0.000 1.186 113 S CA -0.391 57.901 58.200 0.153 0.000 0.836 113 S CB 1.271 64.528 63.200 0.095 0.000 1.186 113 S HN 0.914 nan 8.310 nan 0.000 0.499 114 N N -0.045 118.698 118.700 0.072 0.000 2.727 114 N HA -0.130 4.622 4.740 0.021 0.000 0.249 114 N C -0.655 174.880 175.510 0.041 0.000 1.048 114 N CA 0.906 53.974 53.050 0.031 0.000 0.714 114 N CB -1.612 36.882 38.487 0.012 0.000 0.959 114 N HN 0.397 nan 8.380 nan 0.000 0.544 115 V N 1.156 121.113 119.914 0.073 0.000 2.421 115 V HA 0.152 4.285 4.120 0.021 0.000 0.271 115 V C 0.953 177.067 176.094 0.034 0.000 1.031 115 V CA 0.188 62.546 62.300 0.096 0.000 1.032 115 V CB 0.193 32.094 31.823 0.130 0.000 1.009 115 V HN 0.185 nan 8.190 nan 0.000 0.477 116 I N 5.865 126.456 120.570 0.034 0.000 2.389 116 I HA 0.448 4.631 4.170 0.021 0.000 0.288 116 I C -0.392 175.763 176.117 0.063 0.000 0.999 116 I CA -0.668 60.625 61.300 -0.012 0.000 1.129 116 I CB 1.941 39.870 38.000 -0.119 0.000 1.288 116 I HN 0.255 nan 8.210 nan 0.000 0.444 117 V N 6.536 126.480 119.914 0.050 0.000 2.547 117 V HA 0.515 4.648 4.120 0.021 0.000 0.299 117 V C -0.008 176.146 176.094 0.101 0.000 1.040 117 V CA -0.690 61.648 62.300 0.065 0.000 0.913 117 V CB 1.955 33.791 31.823 0.021 0.000 0.992 117 V HN 0.702 nan 8.190 nan 0.000 0.449 118 R N 2.624 123.188 120.500 0.106 0.000 2.513 118 R HA 0.454 4.806 4.340 0.021 0.000 0.301 118 R C -0.715 175.630 176.300 0.074 0.000 0.968 118 R CA -0.543 55.624 56.100 0.110 0.000 0.872 118 R CB 1.560 31.936 30.300 0.128 0.000 1.177 118 R HN 0.815 nan 8.270 nan 0.000 0.444 119 E N 2.605 122.843 120.200 0.063 0.000 2.194 119 E HA 0.099 4.462 4.350 0.021 0.000 0.284 119 E C 0.087 176.711 176.600 0.039 0.000 1.035 119 E CA -0.314 56.114 56.400 0.047 0.000 0.836 119 E CB 1.532 31.256 29.700 0.041 0.000 1.070 119 E HN 0.650 nan 8.360 nan 0.000 0.401 120 T N 0.101 114.675 114.554 0.033 0.000 2.810 120 T HA 0.123 4.485 4.350 0.021 0.000 0.277 120 T C 1.049 175.759 174.700 0.017 0.000 0.973 120 T CA -0.751 61.364 62.100 0.025 0.000 0.949 120 T CB 0.845 69.727 68.868 0.023 0.000 1.075 120 T HN 0.270 nan 8.240 nan 0.000 0.537 121 E N 0.421 120.628 120.200 0.012 0.000 2.338 121 E HA 0.041 4.403 4.350 0.021 0.000 0.197 121 E C 0.453 177.055 176.600 0.004 0.000 1.007 121 E CA 0.437 56.842 56.400 0.007 0.000 0.849 121 E CB -0.217 29.486 29.700 0.004 0.000 0.774 121 E HN 0.558 nan 8.360 nan 0.000 0.506 122 S N 1.043 116.746 115.700 0.005 0.000 2.430 122 S HA 0.462 4.945 4.470 0.021 0.000 0.289 122 S C 0.004 174.603 174.600 -0.000 0.000 1.143 122 S CA -0.518 57.682 58.200 -0.000 0.000 1.067 122 S CB 1.395 64.594 63.200 -0.001 0.000 0.964 122 S HN 0.234 nan 8.310 nan 0.000 0.485 123 A N 2.584 125.401 122.820 -0.006 0.000 2.540 123 A HA 0.493 4.825 4.320 0.021 0.000 0.239 123 A C 1.559 179.133 177.584 -0.015 0.000 1.061 123 A CA 0.378 52.410 52.037 -0.009 0.000 0.758 123 A CB -0.782 18.209 19.000 -0.015 0.000 0.991 123 A HN 1.761 nan 8.150 nan 0.000 0.502 124 G N 1.728 110.519 108.800 -0.015 0.000 2.205 124 G HA2 -0.210 3.762 3.960 0.021 0.000 0.261 124 G HA3 -0.210 3.762 3.960 0.021 0.000 0.261 124 G C 0.414 175.311 174.900 -0.005 0.000 0.980 124 G CA 0.687 45.770 45.100 -0.028 0.000 0.632 124 G HN 1.311 nan 8.290 nan 0.000 0.533 125 T N 1.584 116.143 114.554 0.008 0.000 2.771 125 T HA 0.683 5.046 4.350 0.021 0.000 0.281 125 T C 0.074 174.795 174.700 0.035 0.000 0.982 125 T CA -0.251 61.861 62.100 0.020 0.000 0.978 125 T CB 1.608 70.483 68.868 0.012 0.000 0.930 125 T HN 0.405 nan 8.240 nan 0.000 0.447 126 L N 2.363 123.614 121.223 0.046 0.000 2.341 126 L HA 0.646 4.998 4.340 0.021 0.000 0.267 126 L C 0.025 176.925 176.870 0.050 0.000 1.009 126 L CA -1.031 53.837 54.840 0.047 0.000 0.819 126 L CB 2.209 44.294 42.059 0.044 0.000 1.323 126 L HN 0.540 nan 8.230 nan 0.000 0.425 127 E N 1.371 121.608 120.200 0.061 0.000 2.165 127 E HA 0.601 4.964 4.350 0.021 0.000 0.266 127 E C -1.793 174.866 176.600 0.099 0.000 0.889 127 E CA -0.581 55.867 56.400 0.079 0.000 0.756 127 E CB 1.932 31.677 29.700 0.076 0.000 1.131 127 E HN 0.356 nan 8.360 nan 0.000 0.411 128 V N 2.986 122.972 119.914 0.121 0.000 2.604 128 V HA 0.429 4.561 4.120 0.021 0.000 0.305 128 V C -0.279 175.926 176.094 0.185 0.000 1.043 128 V CA -0.869 61.523 62.300 0.153 0.000 0.888 128 V CB 1.763 33.686 31.823 0.167 0.000 0.995 128 V HN 0.656 nan 8.190 nan 0.000 0.429 129 S N 2.831 118.638 115.700 0.180 0.000 2.472 129 S HA 0.864 5.347 4.470 0.021 0.000 0.303 129 S C -0.414 174.271 174.600 0.142 0.000 1.099 129 S CA -0.058 58.240 58.200 0.164 0.000 1.077 129 S CB 1.297 64.610 63.200 0.189 0.000 1.031 129 S HN 1.342 nan 8.310 nan 0.000 0.487 130 S N 2.773 118.541 115.700 0.115 0.000 2.535 130 S HA 0.759 5.242 4.470 0.021 0.000 0.272 130 S C -0.639 174.020 174.600 0.098 0.000 1.149 130 S CA -0.765 57.487 58.200 0.085 0.000 0.888 130 S CB 0.947 64.155 63.200 0.013 0.000 1.110 130 S HN 1.190 nan 8.310 nan 0.000 0.463 131 A N 2.149 125.016 122.820 0.078 0.000 2.304 131 A HA 0.875 5.208 4.320 0.021 0.000 0.301 131 A C -0.398 177.257 177.584 0.119 0.000 1.132 131 A CA -0.741 51.322 52.037 0.043 0.000 0.819 131 A CB 0.035 19.027 19.000 -0.014 0.000 1.094 131 A HN 1.684 nan 8.150 nan 0.000 0.492 132 F N -0.001 119.935 119.950 -0.025 0.000 2.599 132 F HA 0.739 5.278 4.527 0.019 0.000 0.311 132 F C -1.325 174.455 175.800 -0.034 0.000 1.076 132 F CA -1.379 56.612 58.000 -0.015 0.000 0.937 132 F CB 1.674 40.670 39.000 -0.007 0.000 1.282 132 F HN 0.482 nan 8.300 nan 0.000 0.460 133 L N 4.339 125.666 121.223 0.173 0.000 2.457 133 L HA 0.516 4.869 4.340 0.021 0.000 0.266 133 L C -1.611 175.388 176.870 0.214 0.000 0.979 133 L CA -0.497 54.390 54.840 0.079 0.000 0.857 133 L CB 1.053 43.125 42.059 0.022 0.000 1.213 133 L HN 1.108 nan 8.230 nan 0.000 0.418 134 C N 5.244 124.720 119.300 0.293 0.000 2.239 134 C HA 0.403 4.876 4.460 0.021 0.000 0.325 134 C C -0.301 174.849 174.990 0.266 0.000 1.231 134 C CA -0.470 58.663 59.018 0.192 0.000 1.652 134 C CB -0.384 27.505 27.740 0.248 0.000 2.284 134 C HN 0.759 nan 8.230 nan 0.000 0.499 135 Y N 5.856 126.184 120.300 0.047 0.000 2.308 135 Y HA 0.579 5.141 4.550 0.021 0.000 0.329 135 Y C 0.334 176.271 175.900 0.061 0.000 1.111 135 Y CA -0.054 58.070 58.100 0.039 0.000 1.179 135 Y CB 0.328 38.791 38.460 0.004 0.000 1.201 135 Y HN 0.756 nan 8.280 nan 0.000 0.483 136 R N 6.064 126.374 120.500 -0.316 0.000 2.538 136 R HA 0.296 4.648 4.340 0.021 0.000 0.292 136 R C -1.895 174.195 176.300 -0.350 0.000 1.008 136 R CA -0.623 55.383 56.100 -0.156 0.000 0.896 136 R CB 1.038 31.385 30.300 0.079 0.000 1.187 136 R HN 0.884 nan 8.270 nan 0.000 0.440 137 N N 3.876 122.480 118.700 -0.159 0.000 2.296 137 N HA 0.433 5.186 4.740 0.021 0.000 0.294 137 N C -1.510 173.981 175.510 -0.033 0.000 1.033 137 N CA -0.408 52.575 53.050 -0.112 0.000 0.839 137 N CB 2.198 40.701 38.487 0.027 0.000 1.395 137 N HN 0.691 nan 8.380 nan 0.000 0.479 138 R N 3.443 123.923 120.500 -0.034 0.000 2.764 138 R HA 0.460 4.813 4.340 0.021 0.000 0.270 138 R C 0.404 176.700 176.300 -0.007 0.000 1.014 138 R CA -0.372 55.721 56.100 -0.011 0.000 0.904 138 R CB 1.072 31.367 30.300 -0.008 0.000 1.236 138 R HN 0.644 nan 8.270 nan 0.000 0.466 139 L N -0.202 121.023 121.223 0.003 0.000 6.412 139 L HA -0.452 3.901 4.340 0.021 0.000 0.053 139 L C 1.178 178.049 176.870 0.002 0.000 2.199 139 L CA 1.717 56.559 54.840 0.004 0.000 1.611 139 L CB -1.019 41.040 42.059 -0.000 0.000 2.801 139 L HN 0.809 nan 8.230 nan 0.000 1.044 140 E N -0.350 119.849 120.200 -0.002 0.000 2.079 140 E HA 0.032 4.394 4.350 0.021 0.000 0.191 140 E C 1.312 177.911 176.600 -0.002 0.000 0.961 140 E CA 1.193 57.593 56.400 -0.001 0.000 0.823 140 E CB 0.219 29.917 29.700 -0.003 0.000 0.789 140 E HN 0.422 nan 8.360 nan 0.000 0.459 141 R N -0.385 120.109 120.500 -0.009 0.000 2.549 141 R HA 0.291 4.643 4.340 0.021 0.000 0.399 141 R C -0.028 176.255 176.300 -0.029 0.000 0.964 141 R CA -0.214 55.879 56.100 -0.012 0.000 1.173 141 R CB 0.640 30.933 30.300 -0.011 0.000 1.535 141 R HN 0.067 nan 8.270 nan 0.000 0.551 142 M N 1.971 121.550 119.600 -0.036 0.000 2.227 142 M HA 0.130 4.623 4.480 0.021 0.000 0.349 142 M C -0.978 175.262 176.300 -0.100 0.000 1.443 142 M CA 1.051 56.316 55.300 -0.058 0.000 1.110 142 M CB 0.763 33.336 32.600 -0.045 0.000 1.773 142 M HN -0.078 nan 8.290 nan 0.000 0.463 143 T N 4.572 119.042 114.554 -0.140 0.000 2.921 143 T HA 0.500 4.862 4.350 0.021 0.000 0.297 143 T C -1.402 173.122 174.700 -0.293 0.000 1.013 143 T CA -0.869 61.077 62.100 -0.257 0.000 0.990 143 T CB 1.335 70.074 68.868 -0.216 0.000 1.023 143 T HN 0.594 nan 8.240 nan 0.000 0.447 144 D N 1.781 121.935 120.400 -0.411 0.000 2.645 144 D HA 0.477 5.129 4.640 0.021 0.000 0.228 144 D C -0.855 175.129 176.300 -0.527 0.000 1.148 144 D CA -0.506 53.223 54.000 -0.452 0.000 0.860 144 D CB 2.347 42.851 40.800 -0.495 0.000 1.548 144 D HN 0.249 nan 8.370 nan 0.000 0.460 145 I N 1.916 122.181 120.570 -0.509 0.000 2.447 145 I HA 0.272 4.455 4.170 0.021 0.000 0.287 145 I C -1.057 174.812 176.117 -0.414 0.000 1.023 145 I CA -0.550 60.560 61.300 -0.317 0.000 1.083 145 I CB 1.048 38.963 38.000 -0.143 0.000 1.245 145 I HN 0.257 nan 8.210 nan 0.000 0.434 146 Y N 5.199 125.480 120.300 -0.032 0.000 2.328 146 Y HA 0.566 5.128 4.550 0.020 0.000 0.333 146 Y C 0.123 175.873 175.900 -0.250 0.000 0.958 146 Y CA -0.842 57.198 58.100 -0.100 0.000 1.167 146 Y CB 1.908 40.344 38.460 -0.040 0.000 1.151 146 Y HN 0.191 nan 8.280 nan 0.000 0.470 147 V N 2.818 122.560 119.914 -0.288 0.000 2.680 147 V HA 0.979 5.112 4.120 0.021 0.000 0.309 147 V C 0.167 175.742 176.094 -0.864 0.000 1.052 147 V CA -0.303 61.633 62.300 -0.607 0.000 0.908 147 V CB 1.592 33.213 31.823 -0.336 0.000 1.001 147 V HN 0.973 nan 8.190 nan 0.000 0.431 148 G N 3.183 111.130 108.800 -1.421 0.000 2.435 148 G HA2 0.522 4.495 3.960 0.021 0.000 0.296 148 G HA3 0.522 4.495 3.960 0.021 0.000 0.296 148 G C -1.653 172.884 174.900 -0.604 0.000 1.240 148 G CA -0.283 44.292 45.100 -0.875 0.000 0.872 148 G HN 0.709 nan 8.290 nan 0.000 0.480 149 E N -0.395 119.780 120.200 -0.042 0.000 2.317 149 E HA 0.660 5.022 4.350 0.021 0.000 0.270 149 E C -0.919 175.858 176.600 0.294 0.000 0.885 149 E CA -0.811 55.678 56.400 0.148 0.000 0.760 149 E CB 1.918 31.663 29.700 0.076 0.000 1.227 149 E HN 0.472 nan 8.360 nan 0.000 0.434 150 R N 2.743 123.390 120.500 0.246 0.000 2.494 150 R HA 0.504 4.856 4.340 0.021 0.000 0.305 150 R C -0.481 175.888 176.300 0.116 0.000 0.959 150 R CA -0.796 55.393 56.100 0.148 0.000 0.864 150 R CB 1.863 32.202 30.300 0.065 0.000 1.159 150 R HN 0.340 nan 8.270 nan 0.000 0.446 151 R N 2.049 122.609 120.500 0.101 0.000 2.337 151 R HA 0.280 4.633 4.340 0.021 0.000 0.319 151 R C -1.027 175.345 176.300 0.120 0.000 0.954 151 R CA -0.682 55.484 56.100 0.109 0.000 0.840 151 R CB 1.216 31.565 30.300 0.083 0.000 1.164 151 R HN 0.526 nan 8.270 nan 0.000 0.472 152 D N 2.026 122.518 120.400 0.153 0.000 2.340 152 D HA 0.430 5.083 4.640 0.021 0.000 0.243 152 D C -0.148 176.229 176.300 0.129 0.000 0.988 152 D CA -0.491 53.606 54.000 0.162 0.000 0.959 152 D CB 1.855 42.802 40.800 0.245 0.000 1.226 152 D HN 0.175 nan 8.370 nan 0.000 0.509 153 I N 1.918 122.554 120.570 0.111 0.000 2.411 153 I HA 0.302 4.485 4.170 0.021 0.000 0.284 153 I C -0.401 175.759 176.117 0.071 0.000 1.012 153 I CA -0.350 60.998 61.300 0.080 0.000 1.119 153 I CB 0.803 38.843 38.000 0.068 0.000 1.261 153 I HN 0.156 nan 8.210 nan 0.000 0.448 154 L N 6.419 127.671 121.223 0.049 0.000 2.334 154 L HA 0.599 4.951 4.340 0.021 0.000 0.273 154 L C -0.486 176.415 176.870 0.052 0.000 1.013 154 L CA -0.801 54.056 54.840 0.028 0.000 0.816 154 L CB 2.231 44.246 42.059 -0.073 0.000 1.278 154 L HN 0.297 nan 8.230 nan 0.000 0.431 155 L N 2.846 124.091 121.223 0.037 0.000 2.305 155 L HA 0.509 4.861 4.340 0.021 0.000 0.284 155 L C -0.043 176.798 176.870 -0.049 0.000 1.013 155 L CA -0.526 54.313 54.840 -0.001 0.000 0.819 155 L CB 1.807 43.847 42.059 -0.032 0.000 1.227 155 L HN 0.563 nan 8.230 nan 0.000 0.417 156 R N 2.848 123.279 120.500 -0.114 0.000 2.298 156 R HA 0.501 4.853 4.340 0.021 0.000 0.310 156 R C -0.639 175.459 176.300 -0.336 0.000 1.068 156 R CA -0.360 55.490 56.100 -0.417 0.000 0.957 156 R CB 0.896 30.966 30.300 -0.382 0.000 1.003 156 R HN 0.532 nan 8.270 nan 0.000 0.454 157 V N 1.052 120.724 119.914 -0.402 0.000 3.113 157 V HA 0.444 4.577 4.120 0.021 0.000 0.316 157 V C 0.684 176.630 176.094 -0.246 0.000 1.125 157 V CA -0.253 61.896 62.300 -0.251 0.000 1.026 157 V CB 1.969 33.683 31.823 -0.182 0.000 1.080 157 V HN 0.865 nan 8.190 nan 0.000 0.444 158 S N -0.526 115.077 115.700 -0.162 0.000 2.528 158 S HA 0.085 4.568 4.470 0.021 0.000 0.219 158 S C 0.381 174.920 174.600 -0.102 0.000 0.985 158 S CA 0.500 58.621 58.200 -0.131 0.000 0.914 158 S CB -0.683 62.459 63.200 -0.096 0.000 0.776 158 S HN 1.055 nan 8.310 nan 0.000 0.526 159 D N -0.380 119.964 120.400 -0.093 0.000 2.666 159 D HA 0.672 5.324 4.640 0.021 0.000 0.252 159 D C 1.099 177.374 176.300 -0.043 0.000 1.143 159 D CA -0.089 53.877 54.000 -0.057 0.000 1.096 159 D CB -0.187 40.588 40.800 -0.042 0.000 1.260 159 D HN 0.289 nan 8.370 nan 0.000 0.633 160 G N -0.446 108.349 108.800 -0.008 0.000 2.611 160 G HA2 -0.279 3.694 3.960 0.021 0.000 0.301 160 G HA3 -0.279 3.694 3.960 0.021 0.000 0.301 160 G C 0.578 175.514 174.900 0.060 0.000 1.233 160 G CA 0.589 45.707 45.100 0.030 0.000 0.993 160 G HN 0.639 nan 8.290 nan 0.000 0.553 161 L N 2.046 123.349 121.223 0.133 0.000 2.653 161 L HA 0.430 4.783 4.340 0.021 0.000 0.231 161 L C 2.199 179.179 176.870 0.183 0.000 1.153 161 L CA 0.881 55.858 54.840 0.229 0.000 0.933 161 L CB -0.195 42.120 42.059 0.426 0.000 1.175 161 L HN 1.884 nan 8.230 nan 0.000 0.473 162 G N 0.015 108.788 108.800 -0.045 0.000 2.195 162 G HA2 -0.287 3.685 3.960 0.021 0.000 0.246 162 G HA3 -0.287 3.685 3.960 0.021 0.000 0.246 162 G C 0.008 174.416 174.900 -0.819 0.000 0.984 162 G CA -0.203 44.683 45.100 -0.357 0.000 0.633 162 G HN 0.242 nan 8.290 nan 0.000 0.525 163 F N -0.420 119.251 119.950 -0.465 0.000 2.662 163 F HA 0.753 5.286 4.527 0.011 0.000 0.312 163 F C 0.034 175.489 175.800 -0.576 0.000 1.113 163 F CA -0.945 56.611 58.000 -0.741 0.000 0.951 163 F CB 1.896 39.992 39.000 -1.508 0.000 1.344 163 F HN -0.104 nan 8.300 nan 0.000 0.462 164 K N 1.735 122.033 120.400 -0.170 0.000 2.464 164 K HA 0.587 4.920 4.320 0.021 0.000 0.253 164 K C -1.474 175.131 176.600 0.008 0.000 0.933 164 K CA -0.711 55.556 56.287 -0.033 0.000 0.801 164 K CB 2.869 35.351 32.500 -0.029 0.000 1.271 164 K HN 0.493 nan 8.250 nan 0.000 0.430 165 I N 2.677 123.300 120.570 0.087 0.000 2.291 165 I HA 0.092 4.274 4.170 0.021 0.000 0.292 165 I C 1.040 177.201 176.117 0.074 0.000 1.064 165 I CA 0.070 61.438 61.300 0.112 0.000 1.269 165 I CB 1.295 39.392 38.000 0.162 0.000 1.418 165 I HN 0.762 nan 8.210 nan 0.000 0.485 166 A N 6.317 129.177 122.820 0.066 0.000 2.132 166 A HA 0.132 4.464 4.320 0.021 0.000 0.213 166 A C 0.829 178.458 177.584 0.075 0.000 1.154 166 A CA 0.667 52.736 52.037 0.053 0.000 0.753 166 A CB 0.178 19.198 19.000 0.034 0.000 0.826 166 A HN 0.700 nan 8.150 nan 0.000 0.469 167 K N -0.867 119.593 120.400 0.099 0.000 2.583 167 K HA 0.409 4.741 4.320 0.021 0.000 0.260 167 K C -1.644 175.037 176.600 0.134 0.000 0.931 167 K CA -0.587 55.770 56.287 0.117 0.000 0.849 167 K CB 1.317 33.876 32.500 0.098 0.000 1.347 167 K HN 0.238 nan 8.250 nan 0.000 0.425 168 R N 2.349 122.931 120.500 0.136 0.000 2.538 168 R HA 0.411 4.764 4.340 0.021 0.000 0.292 168 R C -1.646 174.676 176.300 0.038 0.000 1.008 168 R CA -0.348 55.801 56.100 0.082 0.000 0.896 168 R CB 2.190 32.522 30.300 0.054 0.000 1.187 168 R HN 0.539 nan 8.270 nan 0.000 0.440 169 T N 6.041 120.629 114.554 0.056 0.000 2.791 169 T HA 0.430 4.793 4.350 0.021 0.000 0.288 169 T C -0.151 174.536 174.700 -0.020 0.000 0.999 169 T CA -0.424 61.703 62.100 0.046 0.000 0.952 169 T CB 0.631 69.558 68.868 0.098 0.000 0.938 169 T HN 0.431 nan 8.240 nan 0.000 0.444 170 I N 4.098 124.633 120.570 -0.060 0.000 2.304 170 I HA 0.314 4.497 4.170 0.021 0.000 0.291 170 I C -0.078 176.084 176.117 0.076 0.000 1.018 170 I CA -0.598 60.731 61.300 0.049 0.000 1.260 170 I CB 0.961 39.022 38.000 0.101 0.000 1.390 170 I HN 0.378 nan 8.210 nan 0.000 0.475 171 L N 7.470 128.775 121.223 0.137 0.000 2.315 171 L HA 0.327 4.680 4.340 0.021 0.000 0.278 171 L C -0.368 176.585 176.870 0.138 0.000 1.088 171 L CA -0.640 54.290 54.840 0.150 0.000 0.899 171 L CB 0.564 42.707 42.059 0.140 0.000 1.277 171 L HN 0.458 nan 8.230 nan 0.000 0.431 172 L N 3.140 124.447 121.223 0.139 0.000 2.319 172 L HA 0.199 4.551 4.340 0.021 0.000 0.280 172 L C 0.390 177.256 176.870 -0.006 0.000 1.099 172 L CA 0.291 55.171 54.840 0.068 0.000 0.828 172 L CB 0.536 42.661 42.059 0.110 0.000 1.150 172 L HN 0.340 nan 8.230 nan 0.000 0.442 173 D N 6.399 126.747 120.400 -0.087 0.000 2.600 173 D HA 0.161 4.814 4.640 0.021 0.000 0.226 173 D C -0.323 175.934 176.300 -0.071 0.000 1.119 173 D CA 0.512 54.463 54.000 -0.082 0.000 1.051 173 D CB 0.060 40.789 40.800 -0.118 0.000 1.106 173 D HN 0.602 nan 8.370 nan 0.000 0.491 174 Q N -0.703 119.068 119.800 -0.047 0.000 2.578 174 Q HA 0.206 4.558 4.340 0.021 0.000 0.284 174 Q C 0.266 176.251 176.000 -0.026 0.000 0.960 174 Q CA -0.569 55.209 55.803 -0.041 0.000 0.809 174 Q CB 1.790 30.507 28.738 -0.036 0.000 1.462 174 Q HN 0.217 nan 8.270 nan 0.000 0.392 175 S N -0.844 114.841 115.700 -0.024 0.000 2.826 175 S HA 0.188 4.671 4.470 0.021 0.000 0.193 175 S C 0.674 175.288 174.600 0.024 0.000 0.838 175 S CA 0.116 58.309 58.200 -0.011 0.000 0.844 175 S CB -0.072 63.106 63.200 -0.037 0.000 0.816 175 S HN 0.482 nan 8.310 nan 0.000 0.626 176 T N 3.352 117.907 114.554 0.002 0.000 2.884 176 T HA 0.466 4.829 4.350 0.021 0.000 0.298 176 T C -0.338 174.357 174.700 -0.009 0.000 0.998 176 T CA -0.189 61.916 62.100 0.009 0.000 1.124 176 T CB 0.201 69.065 68.868 -0.007 0.000 0.931 176 T HN 0.188 nan 8.240 nan 0.000 0.531 177 I N 3.965 124.527 120.570 -0.014 0.000 2.436 177 I HA 0.090 4.272 4.170 0.021 0.000 0.289 177 I C 1.947 178.049 176.117 -0.025 0.000 1.083 177 I CA 0.265 61.542 61.300 -0.038 0.000 1.372 177 I CB 0.725 38.685 38.000 -0.067 0.000 1.408 177 I HN 0.806 nan 8.210 nan 0.000 0.516 178 T N 2.346 116.876 114.554 -0.039 0.000 3.054 178 T HA 0.293 4.656 4.350 0.021 0.000 0.259 178 T C 0.958 175.616 174.700 -0.069 0.000 1.092 178 T CA 0.210 62.277 62.100 -0.055 0.000 1.121 178 T CB -0.016 68.808 68.868 -0.073 0.000 0.912 178 T HN 0.544 nan 8.240 nan 0.000 0.489 179 A N 2.159 124.937 122.820 -0.071 0.000 2.386 179 A HA 0.344 4.676 4.320 0.021 0.000 0.246 179 A C 1.435 179.012 177.584 -0.013 0.000 1.089 179 A CA -0.418 51.564 52.037 -0.092 0.000 0.790 179 A CB 0.121 19.061 19.000 -0.100 0.000 1.042 179 A HN 0.343 nan 8.150 nan 0.000 0.497 180 N N 0.652 119.344 118.700 -0.013 0.000 2.223 180 N HA -0.125 4.628 4.740 0.021 0.000 0.185 180 N C 0.177 175.706 175.510 0.031 0.000 1.016 180 N CA 1.748 54.800 53.050 0.003 0.000 0.863 180 N CB -0.448 38.036 38.487 -0.006 0.000 0.983 180 N HN 0.870 nan 8.380 nan 0.000 0.429 181 N N -1.347 117.400 118.700 0.079 0.000 3.373 181 N HA 0.115 4.867 4.740 0.021 0.000 0.275 181 N C -1.552 174.025 175.510 0.112 0.000 1.489 181 N CA -0.594 52.494 53.050 0.064 0.000 0.872 181 N CB 0.468 38.970 38.487 0.026 0.000 1.555 181 N HN -0.145 nan 8.380 nan 0.000 0.500 182 L N 1.099 122.324 121.223 0.004 0.000 3.030 182 L HA 0.338 4.690 4.340 0.021 0.000 0.252 182 L C 0.977 177.766 176.870 -0.136 0.000 1.316 182 L CA -0.234 54.558 54.840 -0.081 0.000 0.975 182 L CB 0.349 42.315 42.059 -0.154 0.000 1.357 182 L HN 0.770 nan 8.230 nan 0.000 0.534 183 S N -1.876 113.729 115.700 -0.158 0.000 2.561 183 S HA 0.070 4.553 4.470 0.021 0.000 0.225 183 S C 0.804 175.119 174.600 -0.475 0.000 0.977 183 S CA 0.025 58.074 58.200 -0.252 0.000 0.926 183 S CB 0.020 63.117 63.200 -0.173 0.000 0.769 183 S HN 0.397 nan 8.310 nan 0.000 0.533 184 Q N 0.684 120.160 119.800 -0.541 0.000 2.245 184 Q HA 0.511 4.864 4.340 0.021 0.000 0.256 184 Q C -1.071 174.353 176.000 -0.959 0.000 0.942 184 Q CA -0.524 54.863 55.803 -0.693 0.000 0.896 184 Q CB 1.079 29.510 28.738 -0.512 0.000 1.272 184 Q HN 0.335 nan 8.270 nan 0.000 0.442 185 F N 1.240 120.798 119.950 -0.654 0.000 2.377 185 F HA 0.452 4.991 4.527 0.020 0.000 0.328 185 F C 0.176 175.633 175.800 -0.571 0.000 1.094 185 F CA -0.500 57.078 58.000 -0.704 0.000 1.093 185 F CB 0.447 38.934 39.000 -0.855 0.000 1.214 185 F HN 0.344 nan 8.300 nan 0.000 0.518 186 F N 0.000 120.070 119.950 0.200 0.000 2.286 186 F HA 0.000 4.539 4.527 0.020 0.000 0.279 186 F CA 0.000 57.934 58.000 -0.111 0.000 1.383 186 F CB 0.000 38.650 39.000 -0.584 0.000 1.145 186 F HN 0.000 nan 8.300 nan 0.000 0.574