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 3gj2_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE SHQSALSKDP NEKRDHMVLL EFVTAAGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.023 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 3 K N 0.921 121.304 120.400 -0.029 0.000 2.026 3 K HA 0.171 4.490 4.320 -0.000 0.000 0.208 3 K C 2.319 178.903 176.600 -0.026 0.000 1.048 3 K CA 2.395 58.658 56.287 -0.039 0.000 0.929 3 K CB -1.751 30.722 32.500 -0.045 0.000 0.713 3 K HN 1.364 nan 8.250 nan 0.000 0.439 4 G N 0.640 109.441 108.800 0.002 0.000 2.433 4 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 4 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 4 G C 1.745 176.750 174.900 0.175 0.000 1.186 4 G CA 1.099 46.244 45.100 0.075 0.000 0.779 4 G HN 0.693 nan 8.290 nan 0.000 0.543 5 E N -0.169 120.086 120.200 0.092 0.000 2.070 5 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 5 E C 2.399 179.090 176.600 0.151 0.000 1.004 5 E CA 1.168 57.632 56.400 0.106 0.000 0.805 5 E CB -0.075 29.640 29.700 0.024 0.000 0.744 5 E HN 0.452 nan 8.360 nan 0.000 0.451 6 E N 0.637 120.873 120.200 0.061 0.000 2.204 6 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 6 E C 1.941 178.527 176.600 -0.023 0.000 0.990 6 E CA 0.747 57.156 56.400 0.015 0.000 0.821 6 E CB -0.068 29.615 29.700 -0.029 0.000 0.750 6 E HN 0.334 nan 8.360 nan 0.000 0.477 7 L N -0.547 120.628 121.223 -0.080 0.000 2.362 7 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 7 L C 1.404 178.045 176.870 -0.383 0.000 1.134 7 L CA 0.669 55.288 54.840 -0.369 0.000 0.807 7 L CB -0.176 41.448 42.059 -0.726 0.000 0.927 7 L HN 0.051 nan 8.230 nan 0.000 0.447 8 F N -1.784 118.196 119.950 0.050 0.000 2.661 8 F HA 0.047 4.574 4.527 -0.000 0.000 0.306 8 F C 2.244 178.115 175.800 0.119 0.000 1.094 8 F CA 0.237 58.309 58.000 0.121 0.000 1.254 8 F CB -0.244 38.791 39.000 0.059 0.000 1.040 8 F HN -0.002 nan 8.300 nan 0.000 0.562 9 T N -2.561 112.105 114.554 0.187 0.000 2.951 9 T HA 0.135 4.485 4.350 -0.000 0.000 0.268 9 T C 1.399 176.187 174.700 0.147 0.000 1.073 9 T CA 0.829 63.015 62.100 0.142 0.000 1.134 9 T CB -0.418 68.498 68.868 0.080 0.000 0.884 9 T HN 0.175 nan 8.240 nan 0.000 0.479 10 G N 0.647 109.528 108.800 0.135 0.000 2.606 10 G HA2 0.545 4.505 3.960 -0.000 0.000 0.262 10 G HA3 0.545 4.505 3.960 -0.000 0.000 0.262 10 G C -0.909 174.097 174.900 0.178 0.000 1.394 10 G CA -0.725 44.454 45.100 0.132 0.000 1.044 10 G HN 0.275 nan 8.290 nan 0.000 0.553 11 V N -0.136 119.856 119.914 0.131 0.000 2.498 11 V HA 0.420 4.540 4.120 -0.000 0.000 0.279 11 V C -0.141 176.020 176.094 0.112 0.000 1.048 11 V CA -0.356 62.014 62.300 0.117 0.000 0.967 11 V CB 1.193 33.050 31.823 0.057 0.000 0.988 11 V HN 0.355 nan 8.190 nan 0.000 0.473 12 V N 7.447 127.445 119.914 0.140 0.000 2.540 12 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 12 V C -2.280 173.851 176.094 0.061 0.000 1.035 12 V CA -1.864 60.542 62.300 0.177 0.000 0.873 12 V CB 2.339 34.417 31.823 0.425 0.000 0.992 12 V HN 0.744 nan 8.190 nan 0.000 0.428 13 P HA 0.414 nan 4.420 nan 0.000 0.275 13 P C -0.902 176.379 177.300 -0.031 0.000 1.228 13 P CA -0.038 63.048 63.100 -0.022 0.000 0.786 13 P CB 1.111 32.806 31.700 -0.009 0.000 0.927 14 I N 1.977 122.492 120.570 -0.092 0.000 2.608 14 I HA 0.388 4.558 4.170 -0.000 0.000 0.295 14 I C -0.507 175.560 176.117 -0.083 0.000 1.049 14 I CA -1.007 60.243 61.300 -0.083 0.000 1.063 14 I CB 1.945 39.859 38.000 -0.144 0.000 1.248 14 I HN 0.100 nan 8.210 nan 0.000 0.424 15 L N 6.306 127.500 121.223 -0.048 0.000 2.381 15 L HA 0.689 5.029 4.340 -0.000 0.000 0.268 15 L C -0.825 176.047 176.870 0.004 0.000 0.997 15 L CA -0.699 54.115 54.840 -0.044 0.000 0.818 15 L CB 2.233 44.274 42.059 -0.030 0.000 1.310 15 L HN 0.228 nan 8.230 nan 0.000 0.416 16 V N 2.977 122.905 119.914 0.023 0.000 2.638 16 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 16 V C -0.841 175.316 176.094 0.106 0.000 1.052 16 V CA -0.725 61.645 62.300 0.117 0.000 0.885 16 V CB 2.080 34.065 31.823 0.269 0.000 0.999 16 V HN 0.643 nan 8.190 nan 0.000 0.424 17 E N 4.001 124.271 120.200 0.118 0.000 2.246 17 E HA 0.581 4.930 4.350 -0.000 0.000 0.266 17 E C -1.418 175.257 176.600 0.125 0.000 0.880 17 E CA -0.505 55.957 56.400 0.103 0.000 0.762 17 E CB 3.211 32.949 29.700 0.063 0.000 1.180 17 E HN 0.621 nan 8.360 nan 0.000 0.416 18 L N 2.541 123.845 121.223 0.135 0.000 2.410 18 L HA 0.473 4.813 4.340 -0.000 0.000 0.270 18 L C -1.322 175.535 176.870 -0.021 0.000 0.983 18 L CA -0.574 54.332 54.840 0.110 0.000 0.822 18 L CB 1.538 43.763 42.059 0.277 0.000 1.285 18 L HN 0.245 nan 8.230 nan 0.000 0.409 19 D N 4.015 124.356 120.400 -0.099 0.000 2.256 19 D HA 0.627 5.267 4.640 -0.000 0.000 0.240 19 D C -0.280 175.798 176.300 -0.369 0.000 1.062 19 D CA -0.008 53.868 54.000 -0.206 0.000 0.832 19 D CB 2.212 42.945 40.800 -0.111 0.000 1.135 19 D HN 0.728 nan 8.370 nan 0.000 0.484 20 G N 0.518 108.874 108.800 -0.740 0.000 2.574 20 G HA2 0.498 4.458 3.960 -0.000 0.000 0.299 20 G HA3 0.498 4.458 3.960 -0.000 0.000 0.299 20 G C -1.450 173.064 174.900 -0.643 0.000 1.298 20 G CA -0.536 43.965 45.100 -0.997 0.000 0.952 20 G HN 0.306 nan 8.290 nan 0.000 0.477 21 D N 0.414 120.688 120.400 -0.209 0.000 2.319 21 D HA 0.291 4.931 4.640 -0.000 0.000 0.237 21 D C -1.230 175.175 176.300 0.174 0.000 1.353 21 D CA -0.275 53.755 54.000 0.050 0.000 0.992 21 D CB 1.477 42.281 40.800 0.007 0.000 1.368 21 D HN 0.213 nan 8.370 nan 0.000 0.564 22 V N 4.370 124.469 119.914 0.308 0.000 2.347 22 V HA 0.353 4.473 4.120 -0.000 0.000 0.280 22 V C 0.348 176.614 176.094 0.286 0.000 1.021 22 V CA -0.763 61.691 62.300 0.257 0.000 0.847 22 V CB 1.094 32.972 31.823 0.092 0.000 0.990 22 V HN 0.634 nan 8.190 nan 0.000 0.444 23 N N 4.355 123.226 118.700 0.286 0.000 2.727 23 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 23 N C 1.219 176.782 175.510 0.089 0.000 1.048 23 N CA 1.631 54.814 53.050 0.220 0.000 0.714 23 N CB -1.120 37.534 38.487 0.278 0.000 0.959 23 N HN 1.432 nan 8.380 nan 0.000 0.544 24 G N -1.843 106.996 108.800 0.066 0.000 2.184 24 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 24 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 24 G C -0.076 174.784 174.900 -0.067 0.000 0.975 24 G CA 0.571 45.657 45.100 -0.024 0.000 0.642 24 G HN 0.737 nan 8.290 nan 0.000 0.536 25 H N 1.494 120.614 119.070 0.083 0.000 3.089 25 H HA 0.420 4.976 4.556 -0.000 0.000 0.262 25 H C 0.705 176.151 175.328 0.196 0.000 1.160 25 H CA 0.117 56.224 56.048 0.099 0.000 1.482 25 H CB 0.485 30.279 29.762 0.052 0.000 1.511 25 H HN 0.179 nan 8.280 nan 0.000 0.483 26 K N 4.273 124.808 120.400 0.224 0.000 2.322 26 K HA 0.250 4.570 4.320 -0.000 0.000 0.283 26 K C -0.718 176.037 176.600 0.259 0.000 1.042 26 K CA -0.196 56.187 56.287 0.159 0.000 0.958 26 K CB 0.631 33.167 32.500 0.061 0.000 0.984 26 K HN 0.489 nan 8.250 nan 0.000 0.473 27 F N -1.849 118.107 119.950 0.009 0.000 2.693 27 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 27 F C -1.080 174.730 175.800 0.016 0.000 1.129 27 F CA -0.961 57.041 58.000 0.004 0.000 0.948 27 F CB 1.436 40.418 39.000 -0.031 0.000 1.315 27 F HN 0.169 nan 8.300 nan 0.000 0.447 28 S N 1.238 116.997 115.700 0.098 0.000 2.536 28 S HA 0.841 5.311 4.470 -0.000 0.000 0.287 28 S C -1.356 173.363 174.600 0.200 0.000 1.101 28 S CA -0.741 57.481 58.200 0.036 0.000 0.950 28 S CB 2.152 65.375 63.200 0.038 0.000 1.056 28 S HN 0.628 nan 8.310 nan 0.000 0.481 29 V N 2.050 122.089 119.914 0.208 0.000 2.656 29 V HA 0.629 4.748 4.120 -0.000 0.000 0.307 29 V C -0.539 175.672 176.094 0.195 0.000 1.051 29 V CA -0.621 61.852 62.300 0.288 0.000 0.893 29 V CB 2.243 34.321 31.823 0.425 0.000 0.999 29 V HN 0.858 nan 8.190 nan 0.000 0.426 30 S N 2.112 117.915 115.700 0.171 0.000 2.478 30 S HA 0.838 5.308 4.470 -0.000 0.000 0.312 30 S C 0.160 174.789 174.600 0.049 0.000 1.094 30 S CA -0.458 57.798 58.200 0.093 0.000 1.081 30 S CB 1.755 64.987 63.200 0.054 0.000 1.007 30 S HN 1.130 nan 8.310 nan 0.000 0.475 31 G N 1.616 110.399 108.800 -0.028 0.000 2.569 31 G HA2 0.802 4.762 3.960 -0.000 0.000 0.300 31 G HA3 0.802 4.762 3.960 -0.000 0.000 0.300 31 G C -1.494 173.217 174.900 -0.314 0.000 1.269 31 G CA -0.860 44.030 45.100 -0.351 0.000 0.959 31 G HN 0.616 nan 8.290 nan 0.000 0.478 32 E N -1.334 118.610 120.200 -0.427 0.000 2.390 32 E HA 0.787 5.137 4.350 -0.000 0.000 0.280 32 E C -0.009 176.398 176.600 -0.322 0.000 0.992 32 E CA -0.292 55.937 56.400 -0.284 0.000 0.790 32 E CB 1.415 31.003 29.700 -0.187 0.000 1.248 32 E HN 1.452 nan 8.360 nan 0.000 0.447 33 G N 0.378 109.031 108.800 -0.244 0.000 2.566 33 G HA2 0.476 4.436 3.960 -0.000 0.000 0.138 33 G HA3 0.476 4.436 3.960 -0.000 0.000 0.138 33 G C -1.572 173.203 174.900 -0.207 0.000 1.133 33 G CA -0.079 44.882 45.100 -0.231 0.000 1.037 33 G HN 1.017 nan 8.290 nan 0.000 0.491 34 E N -1.204 118.850 120.200 -0.245 0.000 2.401 34 E HA 0.571 4.921 4.350 -0.000 0.000 0.280 34 E C -0.712 175.652 176.600 -0.393 0.000 1.039 34 E CA -0.719 55.523 56.400 -0.263 0.000 0.814 34 E CB 1.507 31.114 29.700 -0.155 0.000 1.275 34 E HN 1.351 nan 8.360 nan 0.000 0.448 35 G N 0.436 108.906 108.800 -0.550 0.000 2.524 35 G HA2 0.495 4.455 3.960 -0.000 0.000 0.310 35 G HA3 0.495 4.455 3.960 -0.000 0.000 0.310 35 G C -1.533 173.289 174.900 -0.131 0.000 1.279 35 G CA -0.468 44.162 45.100 -0.784 0.000 0.974 35 G HN 0.432 nan 8.290 nan 0.000 0.484 36 D N 1.225 121.679 120.400 0.090 0.000 2.405 36 D HA 0.429 5.069 4.640 -0.000 0.000 0.264 36 D C 1.151 177.672 176.300 0.369 0.000 1.240 36 D CA -0.111 54.047 54.000 0.263 0.000 0.893 36 D CB 1.082 41.995 40.800 0.187 0.000 1.198 36 D HN 0.369 nan 8.370 nan 0.000 0.514 37 A N 1.658 124.763 122.820 0.475 0.000 2.067 37 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 37 A C 2.000 179.707 177.584 0.205 0.000 1.158 37 A CA 1.341 53.593 52.037 0.358 0.000 0.661 37 A CB -0.298 18.895 19.000 0.323 0.000 0.801 37 A HN 0.483 nan 8.150 nan 0.000 0.452 38 T N -1.179 113.479 114.554 0.175 0.000 2.737 38 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 38 T C 1.249 175.790 174.700 -0.265 0.000 1.040 38 T CA 1.996 64.057 62.100 -0.065 0.000 1.142 38 T CB -0.393 68.406 68.868 -0.114 0.000 0.861 38 T HN 0.690 nan 8.240 nan 0.000 0.456 39 Y N -0.264 120.117 120.300 0.134 0.000 2.444 39 Y HA 0.418 4.968 4.550 -0.000 0.000 0.249 39 Y C 1.785 177.794 175.900 0.181 0.000 1.134 39 Y CA -0.210 57.974 58.100 0.140 0.000 1.261 39 Y CB 0.358 38.918 38.460 0.165 0.000 1.143 39 Y HN 0.266 nan 8.280 nan 0.000 0.523 40 G N 1.396 110.359 108.800 0.271 0.000 2.160 40 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 40 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 40 G C 0.043 175.084 174.900 0.235 0.000 1.022 40 G CA 0.309 45.543 45.100 0.223 0.000 0.741 40 G HN 0.339 nan 8.290 nan 0.000 0.508 41 K N -0.208 120.309 120.400 0.194 0.000 2.221 41 K HA 0.812 5.132 4.320 -0.000 0.000 0.258 41 K C -0.091 176.423 176.600 -0.143 0.000 0.944 41 K CA -0.986 55.266 56.287 -0.058 0.000 0.823 41 K CB 0.893 33.379 32.500 -0.025 0.000 1.113 41 K HN 0.166 nan 8.250 nan 0.000 0.431 42 L N 2.186 123.253 121.223 -0.260 0.000 2.354 42 L HA 0.557 4.897 4.340 -0.000 0.000 0.264 42 L C -0.753 175.965 176.870 -0.253 0.000 1.008 42 L CA -0.940 53.749 54.840 -0.251 0.000 0.819 42 L CB 2.506 44.460 42.059 -0.175 0.000 1.339 42 L HN 0.848 nan 8.230 nan 0.000 0.420 43 T N 0.367 114.780 114.554 -0.235 0.000 3.011 43 T HA 0.773 5.123 4.350 -0.000 0.000 0.303 43 T C -0.937 173.630 174.700 -0.223 0.000 0.997 43 T CA -0.624 61.353 62.100 -0.204 0.000 1.007 43 T CB 1.162 69.919 68.868 -0.184 0.000 1.017 43 T HN 0.379 nan 8.240 nan 0.000 0.443 44 L N 1.804 122.889 121.223 -0.229 0.000 2.434 44 L HA 0.729 5.068 4.340 -0.000 0.000 0.260 44 L C -0.779 175.799 176.870 -0.487 0.000 0.983 44 L CA -1.022 53.581 54.840 -0.395 0.000 0.820 44 L CB 2.872 44.694 42.059 -0.396 0.000 1.361 44 L HN 0.728 nan 8.230 nan 0.000 0.410 45 K N 1.537 121.517 120.400 -0.701 0.000 2.422 45 K HA 0.703 5.023 4.320 -0.000 0.000 0.251 45 K C -1.946 174.154 176.600 -0.834 0.000 0.933 45 K CA -0.440 55.512 56.287 -0.557 0.000 0.798 45 K CB 1.809 34.132 32.500 -0.295 0.000 1.238 45 K HN 0.314 nan 8.250 nan 0.000 0.428 46 F N 3.565 123.385 119.950 -0.216 0.000 2.546 46 F HA 0.544 5.071 4.527 -0.000 0.000 0.320 46 F C -0.139 175.593 175.800 -0.114 0.000 1.076 46 F CA -0.987 56.880 58.000 -0.223 0.000 0.928 46 F CB 1.569 40.364 39.000 -0.340 0.000 1.189 46 F HN 0.166 nan 8.300 nan 0.000 0.465 47 I N 1.972 122.682 120.570 0.233 0.000 2.498 47 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 47 I C -0.760 175.614 176.117 0.429 0.000 1.032 47 I CA -0.647 60.822 61.300 0.281 0.000 1.073 47 I CB 1.693 39.773 38.000 0.134 0.000 1.251 47 I HN 0.619 nan 8.210 nan 0.000 0.426 48 C N 6.486 126.113 119.300 0.543 0.000 2.383 48 C HA 0.222 4.682 4.460 -0.000 0.000 0.350 48 C C 1.825 176.964 174.990 0.247 0.000 1.173 48 C CA -0.145 59.105 59.018 0.388 0.000 1.645 48 C CB -1.111 26.809 27.740 0.299 0.000 2.221 48 C HN 0.948 nan 8.230 nan 0.000 0.528 49 T N 0.739 115.412 114.554 0.199 0.000 3.148 49 T HA -0.071 4.279 4.350 -0.000 0.000 0.253 49 T C 1.295 176.065 174.700 0.116 0.000 1.134 49 T CA 1.268 63.449 62.100 0.135 0.000 1.051 49 T CB -0.358 68.573 68.868 0.105 0.000 0.959 49 T HN 0.823 nan 8.240 nan 0.000 0.525 50 T N -2.441 112.195 114.554 0.138 0.000 3.044 50 T HA 0.607 4.957 4.350 -0.000 0.000 0.250 50 T C 1.290 176.048 174.700 0.097 0.000 1.081 50 T CA 0.255 62.424 62.100 0.116 0.000 1.040 50 T CB 0.254 69.208 68.868 0.142 0.000 0.962 50 T HN 0.772 nan 8.240 nan 0.000 0.506 51 G N 0.976 109.836 108.800 0.099 0.000 2.286 51 G HA2 0.369 4.329 3.960 -0.000 0.000 0.118 51 G HA3 0.369 4.329 3.960 -0.000 0.000 0.118 51 G C -0.655 174.279 174.900 0.057 0.000 1.267 51 G CA -0.273 44.869 45.100 0.070 0.000 1.171 51 G HN 0.527 nan 8.290 nan 0.000 0.465 52 K N -0.305 120.098 120.400 0.006 0.000 2.350 52 K HA 0.721 5.041 4.320 -0.000 0.000 0.279 52 K C 0.099 176.618 176.600 -0.135 0.000 1.027 52 K CA 0.061 56.318 56.287 -0.049 0.000 0.969 52 K CB 1.002 33.447 32.500 -0.093 0.000 0.954 52 K HN 1.515 nan 8.250 nan 0.000 0.474 53 L N 5.003 126.081 121.223 -0.241 0.000 2.369 53 L HA 0.264 4.604 4.340 -0.000 0.000 0.279 53 L C -1.307 175.286 176.870 -0.462 0.000 1.108 53 L CA -1.663 52.868 54.840 -0.514 0.000 0.852 53 L CB 1.503 43.005 42.059 -0.928 0.000 1.169 53 L HN 0.610 nan 8.230 nan 0.000 0.452 54 P HA -0.043 nan 4.420 nan 0.000 0.237 54 P C -0.234 176.762 177.300 -0.506 0.000 1.178 54 P CA 0.639 63.471 63.100 -0.445 0.000 0.766 54 P CB -0.119 31.255 31.700 -0.544 0.000 0.876 55 V N -5.225 114.305 119.914 -0.640 0.000 3.074 55 V HA 0.716 4.836 4.120 -0.000 0.000 0.314 55 V C -3.141 172.641 176.094 -0.519 0.000 1.117 55 V CA -3.378 58.517 62.300 -0.674 0.000 1.014 55 V CB 1.603 33.066 31.823 -0.601 0.000 1.057 55 V HN -0.339 nan 8.190 nan 0.000 0.438 56 P HA 0.238 nan 4.420 nan 0.000 0.276 56 P C 0.032 177.270 177.300 -0.104 0.000 1.230 56 P CA 0.073 63.071 63.100 -0.171 0.000 0.776 56 P CB 0.455 32.072 31.700 -0.138 0.000 0.888 57 W N 4.294 125.656 121.300 0.102 0.000 2.290 57 W HA -0.207 4.453 4.660 -0.000 0.000 0.323 57 W C -0.622 175.964 176.519 0.113 0.000 1.260 57 W CA 1.617 59.058 57.345 0.160 0.000 1.266 57 W CB -2.593 27.066 29.460 0.332 0.000 1.149 57 W HN 0.515 nan 8.180 nan 0.000 0.482 58 P HA -0.176 nan 4.420 nan 0.000 0.219 58 P C 1.544 179.045 177.300 0.335 0.000 1.146 58 P CA 2.698 66.008 63.100 0.351 0.000 0.808 58 P CB -0.608 31.282 31.700 0.316 0.000 0.779 59 T N -3.842 110.760 114.554 0.080 0.000 3.051 59 T HA -0.017 4.333 4.350 -0.000 0.000 0.269 59 T C 1.425 176.324 174.700 0.332 0.000 1.127 59 T CA 0.823 63.046 62.100 0.204 0.000 1.107 59 T CB -0.902 67.997 68.868 0.052 0.000 0.898 59 T HN 0.089 nan 8.240 nan 0.000 0.517 60 L N 0.045 121.306 121.223 0.063 0.000 2.664 60 L HA 0.281 4.621 4.340 -0.000 0.000 0.233 60 L C 2.400 178.958 176.870 -0.521 0.000 1.113 60 L CA -0.144 54.477 54.840 -0.364 0.000 0.896 60 L CB 0.042 41.601 42.059 -0.833 0.000 1.163 60 L HN 0.101 nan 8.230 nan 0.000 0.497 61 V N 0.754 120.620 119.914 -0.079 0.000 2.252 61 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 61 V C 2.794 178.897 176.094 0.015 0.000 1.056 61 V CA 2.851 65.131 62.300 -0.033 0.000 1.022 61 V CB -0.886 30.810 31.823 -0.212 0.000 0.641 61 V HN 0.685 nan 8.190 nan 0.000 0.445 62 T N -3.106 111.522 114.554 0.123 0.000 2.833 62 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 62 T C 1.718 176.520 174.700 0.170 0.000 1.054 62 T CA 2.020 64.222 62.100 0.169 0.000 1.135 62 T CB -0.668 68.368 68.868 0.280 0.000 0.869 62 T HN 0.492 nan 8.240 nan 0.000 0.466 63 T N 1.431 116.028 114.554 0.071 0.000 2.770 63 T HA 0.197 4.547 4.350 -0.000 0.000 0.263 63 T C 0.592 175.373 174.700 0.134 0.000 1.039 63 T CA 0.398 62.525 62.100 0.045 0.000 1.142 63 T CB -0.399 68.404 68.868 -0.108 0.000 0.868 63 T HN 0.263 nan 8.240 nan 0.000 0.435 69 Q N 0.364 120.148 119.800 -0.026 0.000 2.515 69 Q HA -0.026 4.314 4.340 -0.000 0.000 0.212 69 Q C 2.090 177.771 176.000 -0.532 0.000 0.970 69 Q CA 1.505 57.067 55.803 -0.401 0.000 0.941 69 Q CB 0.012 28.215 28.738 -0.890 0.000 0.998 69 Q HN 1.118 nan 8.270 nan 0.000 0.518 70 C N -1.365 117.780 119.300 -0.259 0.000 2.422 70 C HA -0.047 4.413 4.460 -0.000 0.000 0.286 70 C C 1.580 176.117 174.990 -0.755 0.000 1.412 70 C CA -0.169 58.584 59.018 -0.442 0.000 1.786 70 C CB -1.357 26.100 27.740 -0.472 0.000 1.835 70 C HN 0.281 nan 8.230 nan 0.000 0.533 71 F N 2.327 122.189 119.950 -0.146 0.000 2.773 71 F HA 0.205 4.732 4.527 -0.000 0.000 0.304 71 F C 1.477 177.257 175.800 -0.034 0.000 1.129 71 F CA -0.043 57.933 58.000 -0.040 0.000 1.378 71 F CB -0.540 38.496 39.000 0.060 0.000 1.095 71 F HN 0.060 nan 8.300 nan 0.000 0.565 72 S N 0.837 116.559 115.700 0.037 0.000 2.576 72 S HA 0.143 4.613 4.470 -0.000 0.000 0.276 72 S C 0.459 175.121 174.600 0.103 0.000 1.339 72 S CA -0.696 57.518 58.200 0.024 0.000 1.039 72 S CB 0.797 63.985 63.200 -0.019 0.000 0.902 72 S HN 0.275 nan 8.310 nan 0.000 0.516 73 R N 1.849 122.373 120.500 0.041 0.000 2.216 73 R HA 0.172 4.512 4.340 -0.000 0.000 0.332 73 R C -1.572 174.711 176.300 -0.028 0.000 1.056 73 R CA -0.204 55.921 56.100 0.042 0.000 0.901 73 R CB 0.095 30.399 30.300 0.007 0.000 1.039 73 R HN 0.587 nan 8.270 nan 0.000 0.456 74 Y N 6.194 126.446 120.300 -0.079 0.000 2.367 74 Y HA 0.285 4.835 4.550 -0.000 0.000 0.342 74 Y C -1.680 174.133 175.900 -0.144 0.000 0.979 74 Y CA -2.336 55.693 58.100 -0.117 0.000 1.161 74 Y CB 1.177 39.576 38.460 -0.103 0.000 1.155 74 Y HN 0.595 nan 8.280 nan 0.000 0.503 75 P HA -0.044 nan 4.420 nan 0.000 0.266 75 P C 0.423 177.629 177.300 -0.156 0.000 1.193 75 P CA 0.145 63.148 63.100 -0.162 0.000 0.770 75 P CB 0.921 32.445 31.700 -0.294 0.000 0.836 76 D N 0.921 121.288 120.400 -0.054 0.000 2.170 76 D HA -0.236 4.404 4.640 -0.000 0.000 0.193 76 D C 1.606 177.903 176.300 -0.005 0.000 1.004 76 D CA 1.602 55.596 54.000 -0.011 0.000 0.860 76 D CB -0.602 40.215 40.800 0.029 0.000 0.931 76 D HN 0.663 nan 8.370 nan 0.000 0.448 77 H N -0.406 118.678 119.070 0.023 0.000 2.545 77 H HA 0.026 4.581 4.556 -0.000 0.000 0.282 77 H C 1.200 176.575 175.328 0.078 0.000 1.020 77 H CA 0.617 56.685 56.048 0.034 0.000 1.243 77 H CB -0.275 29.500 29.762 0.021 0.000 1.377 77 H HN 0.226 nan 8.280 nan 0.000 0.581 78 M N 0.302 119.749 119.600 -0.254 0.000 2.412 78 M HA 0.195 4.675 4.480 -0.000 0.000 0.315 78 M C 2.239 178.601 176.300 0.102 0.000 1.092 78 M CA 0.378 55.699 55.300 0.035 0.000 0.974 78 M CB 0.980 33.519 32.600 -0.103 0.000 1.437 78 M HN 0.253 nan 8.290 nan 0.000 0.524 79 K N 1.071 121.465 120.400 -0.009 0.000 2.113 79 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 79 K C 2.166 178.665 176.600 -0.169 0.000 1.047 79 K CA 2.353 58.600 56.287 -0.066 0.000 0.928 79 K CB -1.575 30.890 32.500 -0.059 0.000 0.716 79 K HN 0.611 nan 8.250 nan 0.000 0.446 80 R N 1.033 121.386 120.500 -0.244 0.000 2.280 80 R HA -0.051 4.289 4.340 -0.000 0.000 0.207 80 R C 1.764 177.796 176.300 -0.446 0.000 1.043 80 R CA 1.351 57.236 56.100 -0.359 0.000 1.006 80 R CB -0.988 29.070 30.300 -0.403 0.000 0.885 80 R HN 0.889 nan 8.270 nan 0.000 0.467 81 H N -0.678 118.316 119.070 -0.126 0.000 2.520 81 H HA 0.126 4.681 4.556 -0.000 0.000 0.284 81 H C -0.571 174.596 175.328 -0.268 0.000 1.037 81 H CA -0.421 55.549 56.048 -0.130 0.000 1.168 81 H CB 0.480 30.136 29.762 -0.177 0.000 1.497 81 H HN 0.368 nan 8.280 nan 0.000 0.547 82 D N 0.895 121.020 120.400 -0.458 0.000 2.500 82 D HA -0.046 4.594 4.640 -0.000 0.000 0.219 82 D C 0.928 176.980 176.300 -0.414 0.000 1.137 82 D CA -0.560 52.915 54.000 -0.875 0.000 0.946 82 D CB -0.268 39.856 40.800 -1.126 0.000 1.022 82 D HN 0.067 nan 8.370 nan 0.000 0.518 83 F N 3.510 123.186 119.950 -0.456 0.000 2.146 83 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 83 F C 1.166 176.745 175.800 -0.367 0.000 1.096 83 F CA 1.272 59.010 58.000 -0.437 0.000 1.275 83 F CB -0.226 38.405 39.000 -0.615 0.000 1.008 83 F HN 0.214 nan 8.300 nan 0.000 0.480 84 F N 1.162 120.934 119.950 -0.296 0.000 2.102 84 F HA -0.132 4.394 4.527 -0.000 0.000 0.298 84 F C 2.382 178.034 175.800 -0.247 0.000 1.105 84 F CA 1.760 59.593 58.000 -0.278 0.000 1.239 84 F CB -1.048 37.925 39.000 -0.046 0.000 0.991 84 F HN -0.143 nan 8.300 nan 0.000 0.474 85 K N 0.218 120.523 120.400 -0.158 0.000 2.148 85 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 85 K C 2.312 178.869 176.600 -0.071 0.000 1.050 85 K CA 1.431 57.619 56.287 -0.165 0.000 0.942 85 K CB -0.435 31.899 32.500 -0.276 0.000 0.724 85 K HN 0.317 nan 8.250 nan 0.000 0.446 86 S N 1.080 116.655 115.700 -0.210 0.000 2.419 86 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 86 S C 2.101 176.592 174.600 -0.182 0.000 1.016 86 S CA 1.025 59.112 58.200 -0.189 0.000 0.974 86 S CB -0.169 62.897 63.200 -0.223 0.000 0.786 86 S HN 0.273 nan 8.310 nan 0.000 0.492 87 A N 1.090 123.740 122.820 -0.284 0.000 2.206 87 A HA 0.371 4.691 4.320 -0.000 0.000 0.211 87 A C 0.999 178.599 177.584 0.026 0.000 1.158 87 A CA 0.220 52.165 52.037 -0.154 0.000 0.761 87 A CB -0.391 18.487 19.000 -0.203 0.000 0.801 87 A HN 0.512 nan 8.150 nan 0.000 0.473 88 M N 0.049 119.703 119.600 0.091 0.000 2.288 88 M HA 0.223 4.703 4.480 -0.000 0.000 0.334 88 M C -1.710 174.642 176.300 0.086 0.000 1.150 88 M CA -2.355 53.062 55.300 0.195 0.000 1.118 88 M CB 0.350 33.223 32.600 0.454 0.000 1.501 88 M HN -0.016 nan 8.290 nan 0.000 0.462 89 P HA 0.073 nan 4.420 nan 0.000 0.245 89 P C 0.608 178.013 177.300 0.175 0.000 1.203 89 P CA 0.742 63.946 63.100 0.173 0.000 0.792 89 P CB 0.362 32.050 31.700 -0.020 0.000 0.997 90 E N 0.313 120.569 120.200 0.093 0.000 2.153 90 E HA 0.102 4.452 4.350 -0.000 0.000 0.194 90 E C 1.058 177.700 176.600 0.071 0.000 0.988 90 E CA 0.869 57.314 56.400 0.074 0.000 0.811 90 E CB -0.256 29.476 29.700 0.054 0.000 0.746 90 E HN 0.273 nan 8.360 nan 0.000 0.466 91 G N -0.345 108.500 108.800 0.075 0.000 2.483 91 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.521 91 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.521 91 G C -1.150 173.813 174.900 0.105 0.000 1.278 91 G CA -0.469 44.639 45.100 0.012 0.000 0.965 91 G HN 0.200 nan 8.290 nan 0.000 0.504 92 Y N -2.832 117.539 120.300 0.117 0.000 2.634 92 Y HA 0.828 5.378 4.550 -0.000 0.000 0.340 92 Y C -0.112 175.891 175.900 0.171 0.000 1.058 92 Y CA -1.666 56.536 58.100 0.171 0.000 1.081 92 Y CB 1.175 39.799 38.460 0.274 0.000 1.295 92 Y HN 0.704 nan 8.280 nan 0.000 0.487 93 V N 2.151 122.334 119.914 0.448 0.000 2.472 93 V HA 0.404 4.524 4.120 -0.000 0.000 0.290 93 V C -0.661 175.680 176.094 0.412 0.000 1.037 93 V CA -0.566 61.926 62.300 0.319 0.000 0.908 93 V CB 1.319 33.266 31.823 0.206 0.000 0.985 93 V HN 0.838 nan 8.190 nan 0.000 0.454 94 Q N 3.474 123.494 119.800 0.367 0.000 2.325 94 Q HA 0.527 4.867 4.340 -0.000 0.000 0.270 94 Q C -0.989 175.141 176.000 0.216 0.000 1.020 94 Q CA -0.482 55.520 55.803 0.333 0.000 0.785 94 Q CB 1.780 30.774 28.738 0.426 0.000 1.259 94 Q HN 0.795 nan 8.270 nan 0.000 0.452 95 E N 2.984 123.282 120.200 0.163 0.000 2.199 95 E HA 0.551 4.901 4.350 -0.000 0.000 0.269 95 E C -1.034 175.627 176.600 0.102 0.000 0.899 95 E CA -0.780 55.689 56.400 0.116 0.000 0.772 95 E CB 1.872 31.624 29.700 0.085 0.000 1.155 95 E HN 0.426 nan 8.360 nan 0.000 0.408 96 R N 0.673 121.222 120.500 0.082 0.000 2.771 96 R HA 0.486 4.826 4.340 -0.000 0.000 0.274 96 R C -1.054 175.246 176.300 -0.001 0.000 0.987 96 R CA -0.801 55.325 56.100 0.045 0.000 0.908 96 R CB 2.275 32.616 30.300 0.068 0.000 1.213 96 R HN 0.630 nan 8.270 nan 0.000 0.468 97 T N -0.564 113.951 114.554 -0.065 0.000 2.812 97 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 97 T C -0.045 174.510 174.700 -0.242 0.000 0.990 97 T CA -0.675 61.369 62.100 -0.095 0.000 0.960 97 T CB 0.834 69.658 68.868 -0.073 0.000 0.948 97 T HN 0.372 nan 8.240 nan 0.000 0.438 98 I N 2.527 122.925 120.570 -0.287 0.000 2.418 98 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 98 I C -0.162 175.623 176.117 -0.553 0.000 1.008 98 I CA -0.795 60.135 61.300 -0.615 0.000 1.104 98 I CB 2.190 39.742 38.000 -0.746 0.000 1.264 98 I HN 0.631 nan 8.210 nan 0.000 0.438 99 S N 6.136 121.480 115.700 -0.593 0.000 2.718 99 S HA 0.501 4.971 4.470 -0.000 0.000 0.294 99 S C -0.542 173.819 174.600 -0.398 0.000 1.157 99 S CA -0.481 57.501 58.200 -0.365 0.000 1.121 99 S CB 0.335 63.390 63.200 -0.242 0.000 1.015 99 S HN 0.266 nan 8.310 nan 0.000 0.479 100 F N 2.991 122.835 119.950 -0.177 0.000 2.471 100 F HA 0.223 4.750 4.527 -0.000 0.000 0.365 100 F C 1.145 176.883 175.800 -0.103 0.000 1.095 100 F CA -0.651 57.286 58.000 -0.105 0.000 1.174 100 F CB 0.539 39.512 39.000 -0.044 0.000 1.105 100 F HN 0.318 nan 8.300 nan 0.000 0.535 101 K N 1.740 122.169 120.400 0.047 0.000 2.436 101 K HA 0.091 4.410 4.320 -0.000 0.000 0.275 101 K C 0.092 176.704 176.600 0.021 0.000 0.999 101 K CA -0.369 55.920 56.287 0.004 0.000 0.980 101 K CB 0.481 32.973 32.500 -0.012 0.000 0.919 101 K HN 0.801 nan 8.250 nan 0.000 0.484 102 D N -0.723 119.671 120.400 -0.009 0.000 2.983 102 D HA -0.159 4.481 4.640 -0.000 0.000 0.225 102 D C -0.187 176.104 176.300 -0.015 0.000 1.174 102 D CA 2.123 56.116 54.000 -0.012 0.000 0.831 102 D CB -0.844 39.954 40.800 -0.002 0.000 1.104 102 D HN 0.879 nan 8.370 nan 0.000 0.421 103 D N -2.172 118.214 120.400 -0.024 0.000 3.057 103 D HA 0.566 5.206 4.640 -0.000 0.000 0.328 103 D C 0.655 176.817 176.300 -0.230 0.000 1.317 103 D CA 0.206 54.166 54.000 -0.067 0.000 0.973 103 D CB 0.588 41.404 40.800 0.026 0.000 1.424 103 D HN -0.011 nan 8.370 nan 0.000 0.569 104 G N -0.703 107.730 108.800 -0.612 0.000 2.553 104 G HA2 0.454 4.414 3.960 -0.000 0.000 0.278 104 G HA3 0.454 4.414 3.960 -0.000 0.000 0.278 104 G C -0.373 173.993 174.900 -0.891 0.000 1.349 104 G CA -0.220 44.146 45.100 -1.223 0.000 1.037 104 G HN 0.663 nan 8.290 nan 0.000 0.508 105 N N -2.753 115.520 118.700 -0.712 0.000 2.262 105 N HA 0.475 5.215 4.740 -0.000 0.000 0.295 105 N C -1.776 173.937 175.510 0.338 0.000 1.161 105 N CA -0.856 52.151 53.050 -0.071 0.000 0.767 105 N CB 1.558 39.986 38.487 -0.097 0.000 1.499 105 N HN 0.321 nan 8.380 nan 0.000 0.476 106 Y N -0.561 119.938 120.300 0.332 0.000 2.342 106 Y HA 0.667 5.217 4.550 -0.000 0.000 0.334 106 Y C 0.515 176.460 175.900 0.075 0.000 1.067 106 Y CA -1.038 57.213 58.100 0.252 0.000 1.128 106 Y CB 0.918 39.527 38.460 0.248 0.000 1.200 106 Y HN 0.822 nan 8.280 nan 0.000 0.464 107 K N 0.610 121.143 120.400 0.222 0.000 2.292 107 K HA 0.831 5.151 4.320 -0.000 0.000 0.257 107 K C -0.358 176.293 176.600 0.085 0.000 0.940 107 K CA -0.767 55.586 56.287 0.109 0.000 0.811 107 K CB 1.094 33.636 32.500 0.070 0.000 1.120 107 K HN 0.734 nan 8.250 nan 0.000 0.428 108 T N -1.398 113.198 114.554 0.070 0.000 2.893 108 T HA 0.718 5.068 4.350 -0.000 0.000 0.293 108 T C -0.549 174.194 174.700 0.072 0.000 1.027 108 T CA -0.884 61.252 62.100 0.060 0.000 0.988 108 T CB 1.421 70.329 68.868 0.067 0.000 1.043 108 T HN 0.609 nan 8.240 nan 0.000 0.461 109 R N 1.423 121.963 120.500 0.067 0.000 2.502 109 R HA 0.714 5.054 4.340 -0.000 0.000 0.300 109 R C -1.465 174.889 176.300 0.091 0.000 0.984 109 R CA -0.605 55.545 56.100 0.083 0.000 0.882 109 R CB 1.508 31.847 30.300 0.066 0.000 1.180 109 R HN 1.004 nan 8.270 nan 0.000 0.444 110 A N 3.790 126.685 122.820 0.124 0.000 2.401 110 A HA 0.505 4.825 4.320 -0.000 0.000 0.310 110 A C -1.123 176.538 177.584 0.128 0.000 1.075 110 A CA -0.779 51.335 52.037 0.128 0.000 0.746 110 A CB 1.575 20.673 19.000 0.163 0.000 1.277 110 A HN 0.765 nan 8.150 nan 0.000 0.425 111 E N 0.893 121.144 120.200 0.084 0.000 2.166 111 E HA 0.496 4.846 4.350 -0.000 0.000 0.275 111 E C -1.295 175.291 176.600 -0.023 0.000 0.941 111 E CA -0.731 55.698 56.400 0.049 0.000 0.784 111 E CB 2.216 31.940 29.700 0.041 0.000 1.115 111 E HN 0.308 nan 8.360 nan 0.000 0.399 112 V N 4.382 124.193 119.914 -0.171 0.000 2.350 112 V HA 0.347 4.467 4.120 -0.000 0.000 0.285 112 V C -0.226 175.655 176.094 -0.355 0.000 1.014 112 V CA -0.544 61.561 62.300 -0.326 0.000 0.831 112 V CB 0.534 31.989 31.823 -0.613 0.000 1.000 112 V HN 0.672 nan 8.190 nan 0.000 0.433 113 K N 3.235 123.507 120.400 -0.213 0.000 2.575 113 K HA 0.618 4.938 4.320 -0.000 0.000 0.279 113 K C -1.372 175.140 176.600 -0.147 0.000 0.969 113 K CA -0.932 55.280 56.287 -0.124 0.000 0.868 113 K CB 1.566 34.050 32.500 -0.028 0.000 1.457 113 K HN 0.169 nan 8.250 nan 0.000 0.426 114 F N 1.684 121.614 119.950 -0.033 0.000 2.495 114 F HA 0.156 4.683 4.527 -0.000 0.000 0.365 114 F C 0.228 176.016 175.800 -0.021 0.000 1.090 114 F CA 0.426 58.406 58.000 -0.033 0.000 1.235 114 F CB 0.935 39.897 39.000 -0.064 0.000 1.119 114 F HN 0.409 nan 8.300 nan 0.000 0.562 115 E N 2.539 122.817 120.200 0.130 0.000 2.207 115 E HA 0.437 4.787 4.350 -0.000 0.000 0.250 115 E C 0.618 177.281 176.600 0.105 0.000 0.890 115 E CA -0.257 56.197 56.400 0.090 0.000 0.749 115 E CB 1.294 31.018 29.700 0.040 0.000 1.193 115 E HN 0.849 nan 8.360 nan 0.000 0.423 116 G N 4.368 113.226 108.800 0.097 0.000 2.583 116 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.292 116 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.292 116 G C 0.508 175.481 174.900 0.123 0.000 1.203 116 G CA 0.542 45.685 45.100 0.071 0.000 0.987 116 G HN 0.722 nan 8.290 nan 0.000 0.554 117 D N 0.372 120.835 120.400 0.105 0.000 2.328 117 D HA 0.289 4.928 4.640 -0.000 0.000 0.226 117 D C 0.899 177.353 176.300 0.258 0.000 1.066 117 D CA 1.087 55.173 54.000 0.144 0.000 0.861 117 D CB -0.099 40.736 40.800 0.059 0.000 0.912 117 D HN 0.460 nan 8.370 nan 0.000 0.521 118 T N 1.476 116.157 114.554 0.211 0.000 2.797 118 T HA 0.263 4.613 4.350 -0.000 0.000 0.279 118 T C -0.359 174.288 174.700 -0.089 0.000 0.991 118 T CA -0.851 61.298 62.100 0.081 0.000 0.979 118 T CB 1.764 70.648 68.868 0.027 0.000 0.943 118 T HN 0.062 nan 8.240 nan 0.000 0.444 119 L N 5.478 126.529 121.223 -0.286 0.000 2.313 119 L HA 0.481 4.820 4.340 -0.000 0.000 0.282 119 L C -0.932 175.831 176.870 -0.177 0.000 1.092 119 L CA -0.012 54.508 54.840 -0.533 0.000 0.831 119 L CB 0.267 42.090 42.059 -0.392 0.000 1.159 119 L HN 0.395 nan 8.230 nan 0.000 0.442 120 V N 5.361 125.177 119.914 -0.163 0.000 2.495 120 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 120 V C -0.072 176.004 176.094 -0.030 0.000 1.031 120 V CA -0.889 61.377 62.300 -0.056 0.000 0.871 120 V CB 1.897 33.699 31.823 -0.035 0.000 0.988 120 V HN 0.785 nan 8.190 nan 0.000 0.432 121 N N 4.359 123.079 118.700 0.034 0.000 2.558 121 N HA 0.363 5.103 4.740 -0.000 0.000 0.242 121 N C -0.502 175.066 175.510 0.097 0.000 0.979 121 N CA -0.434 52.662 53.050 0.076 0.000 0.931 121 N CB 0.667 39.243 38.487 0.148 0.000 1.122 121 N HN 0.595 nan 8.380 nan 0.000 0.508 122 R N 3.239 123.783 120.500 0.072 0.000 2.294 122 R HA 0.562 4.902 4.340 -0.000 0.000 0.319 122 R C -0.471 175.879 176.300 0.082 0.000 0.984 122 R CA -0.545 55.598 56.100 0.072 0.000 0.861 122 R CB 1.220 31.548 30.300 0.046 0.000 1.104 122 R HN 0.494 nan 8.270 nan 0.000 0.451 123 I N 0.258 120.880 120.570 0.087 0.000 2.582 123 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 123 I C -0.356 175.782 176.117 0.034 0.000 1.066 123 I CA -0.730 60.620 61.300 0.084 0.000 1.053 123 I CB 2.477 40.551 38.000 0.124 0.000 1.241 123 I HN 0.328 nan 8.210 nan 0.000 0.421 124 E N 6.123 126.335 120.200 0.020 0.000 2.158 124 E HA 0.668 5.018 4.350 -0.000 0.000 0.271 124 E C -1.479 175.104 176.600 -0.030 0.000 0.911 124 E CA -0.659 55.730 56.400 -0.019 0.000 0.767 124 E CB 2.081 31.776 29.700 -0.008 0.000 1.120 124 E HN 0.550 nan 8.360 nan 0.000 0.405 125 L N 2.200 123.371 121.223 -0.087 0.000 2.385 125 L HA 0.892 5.232 4.340 -0.000 0.000 0.273 125 L C -0.597 176.228 176.870 -0.075 0.000 0.990 125 L CA -0.307 54.479 54.840 -0.090 0.000 0.821 125 L CB 1.564 43.516 42.059 -0.178 0.000 1.279 125 L HN 0.620 nan 8.230 nan 0.000 0.412 126 K N 3.130 123.535 120.400 0.008 0.000 2.463 126 K HA 0.802 5.122 4.320 -0.000 0.000 0.255 126 K C -0.444 176.269 176.600 0.189 0.000 0.942 126 K CA -0.059 56.268 56.287 0.067 0.000 0.814 126 K CB 1.751 34.284 32.500 0.055 0.000 1.122 126 K HN 0.912 nan 8.250 nan 0.000 0.425 127 G N 1.639 110.604 108.800 0.275 0.000 2.416 127 G HA2 0.751 4.711 3.960 -0.000 0.000 0.324 127 G HA3 0.751 4.711 3.960 -0.000 0.000 0.324 127 G C -0.205 174.973 174.900 0.463 0.000 1.194 127 G CA -0.558 44.891 45.100 0.581 0.000 0.922 127 G HN 1.260 nan 8.290 nan 0.000 0.467 128 I N -1.475 119.324 120.570 0.381 0.000 3.095 128 I HA 0.677 4.847 4.170 -0.000 0.000 0.310 128 I C -0.849 175.190 176.117 -0.129 0.000 1.196 128 I CA -1.091 60.305 61.300 0.160 0.000 0.985 128 I CB 2.702 40.743 38.000 0.069 0.000 1.250 128 I HN 0.427 nan 8.210 nan 0.000 0.446 129 D N 1.209 121.568 120.400 -0.069 0.000 2.907 129 D HA -0.192 4.448 4.640 -0.000 0.000 0.226 129 D C -0.953 175.185 176.300 -0.270 0.000 1.141 129 D CA 1.160 55.063 54.000 -0.162 0.000 0.779 129 D CB -1.503 39.176 40.800 -0.201 0.000 1.095 129 D HN 0.468 nan 8.370 nan 0.000 0.430 130 F N 0.881 120.831 119.950 -0.000 0.000 2.411 130 F HA 0.223 4.750 4.527 -0.000 0.000 0.350 130 F C 1.523 177.301 175.800 -0.036 0.000 1.114 130 F CA -0.630 57.346 58.000 -0.040 0.000 1.135 130 F CB 0.894 39.854 39.000 -0.066 0.000 1.120 130 F HN -0.412 nan 8.300 nan 0.000 0.495 131 K N 2.955 123.422 120.400 0.110 0.000 2.361 131 K HA 0.046 4.366 4.320 -0.000 0.000 0.283 131 K C 1.294 177.927 176.600 0.055 0.000 1.078 131 K CA 0.568 56.889 56.287 0.056 0.000 1.041 131 K CB 0.480 32.994 32.500 0.023 0.000 0.932 131 K HN 0.908 nan 8.250 nan 0.000 0.462 132 E N 2.880 123.111 120.200 0.052 0.000 2.253 132 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 132 E C 1.313 177.918 176.600 0.007 0.000 1.014 132 E CA 2.293 58.716 56.400 0.038 0.000 0.823 132 E CB -0.880 28.848 29.700 0.047 0.000 0.736 132 E HN 0.836 nan 8.360 nan 0.000 0.478 133 D N -0.566 119.837 120.400 0.005 0.000 2.593 133 D HA 0.502 5.142 4.640 -0.000 0.000 0.241 133 D C 0.805 177.096 176.300 -0.014 0.000 1.257 133 D CA 0.416 54.413 54.000 -0.005 0.000 0.828 133 D CB 0.030 nan 40.800 nan 0.000 1.049 133 D HN 0.678 nan 8.370 nan 0.000 0.490 134 G N -0.203 108.585 108.800 -0.019 0.000 2.621 134 G HA2 0.232 4.191 3.960 -0.000 0.000 0.271 134 G HA3 0.232 4.191 3.960 -0.000 0.000 0.271 134 G C 0.943 175.800 174.900 -0.072 0.000 1.236 134 G CA -0.169 44.913 45.100 -0.029 0.000 0.958 134 G HN 0.188 nan 8.290 nan 0.000 0.512 135 N N -0.539 118.117 118.700 -0.074 0.000 2.205 135 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 135 N C 2.046 177.427 175.510 -0.215 0.000 1.015 135 N CA 0.894 53.883 53.050 -0.102 0.000 0.862 135 N CB -0.136 38.313 38.487 -0.063 0.000 0.986 135 N HN 0.392 nan 8.380 nan 0.000 0.429 136 I N 0.906 121.296 120.570 -0.301 0.000 2.201 136 I HA -0.110 4.060 4.170 -0.000 0.000 0.233 136 I C 2.195 177.957 176.117 -0.591 0.000 1.067 136 I CA 0.701 61.685 61.300 -0.526 0.000 1.354 136 I CB -0.651 36.897 38.000 -0.753 0.000 1.108 136 I HN -0.035 nan 8.210 nan 0.000 0.411 137 L N 0.382 121.338 121.223 -0.445 0.000 2.353 137 L HA -0.079 4.261 4.340 -0.000 0.000 0.220 137 L C 2.212 178.934 176.870 -0.246 0.000 1.133 137 L CA 1.078 55.683 54.840 -0.392 0.000 0.798 137 L CB -0.960 40.970 42.059 -0.216 0.000 0.922 137 L HN 0.439 nan 8.230 nan 0.000 0.445 138 G N -2.716 105.978 108.800 -0.177 0.000 2.813 138 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.209 138 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.209 138 G C 0.368 175.286 174.900 0.031 0.000 1.150 138 G CA -0.228 44.844 45.100 -0.047 0.000 0.785 138 G HN 0.570 nan 8.290 nan 0.000 0.535 139 H N -0.636 118.355 119.070 -0.132 0.000 2.750 139 H HA -0.125 4.431 4.556 -0.000 0.000 0.327 139 H C 0.543 175.831 175.328 -0.066 0.000 1.199 139 H CA 1.044 57.023 56.048 -0.115 0.000 1.149 139 H CB -1.476 28.220 29.762 -0.111 0.000 1.543 139 H HN 0.416 nan 8.280 nan 0.000 0.427 140 K N 0.177 120.569 120.400 -0.013 0.000 2.358 140 K HA 0.288 4.608 4.320 -0.000 0.000 0.200 140 K C 1.219 177.831 176.600 0.019 0.000 1.030 140 K CA -0.048 56.245 56.287 0.010 0.000 1.097 140 K CB 0.854 33.351 32.500 -0.006 0.000 0.862 140 K HN 0.285 nan 8.250 nan 0.000 0.534 141 L N 1.787 123.016 121.223 0.009 0.000 2.349 141 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 141 L C 0.653 177.579 176.870 0.094 0.000 1.115 141 L CA -0.469 54.389 54.840 0.031 0.000 0.820 141 L CB 0.557 42.595 42.059 -0.035 0.000 1.135 141 L HN 0.213 nan 8.230 nan 0.000 0.445 142 E N 0.859 121.123 120.200 0.108 0.000 2.408 142 E HA -0.041 4.309 4.350 -0.000 0.000 0.259 142 E C -1.058 175.672 176.600 0.216 0.000 1.110 142 E CA -0.120 56.367 56.400 0.146 0.000 0.929 142 E CB 0.622 30.393 29.700 0.118 0.000 0.971 142 E HN 0.356 nan 8.360 nan 0.000 0.438 143 Y N 4.130 124.494 120.300 0.107 0.000 2.802 143 Y HA 0.142 4.692 4.550 -0.000 0.000 0.330 143 Y C -0.794 175.191 175.900 0.142 0.000 1.193 143 Y CA -0.287 57.892 58.100 0.133 0.000 1.427 143 Y CB -0.701 37.821 38.460 0.102 0.000 1.357 143 Y HN 0.524 nan 8.280 nan 0.000 0.501 144 N N 1.522 120.217 118.700 -0.008 0.000 3.339 144 N HA 0.351 5.091 4.740 -0.000 0.000 0.275 144 N C -2.389 173.232 175.510 0.185 0.000 1.514 144 N CA -0.978 52.093 53.050 0.035 0.000 0.879 144 N CB 1.225 39.760 38.487 0.079 0.000 1.557 144 N HN 0.174 nan 8.380 nan 0.000 0.524 145 Y N -1.058 119.263 120.300 0.035 0.000 2.604 145 Y HA 0.511 5.061 4.550 -0.000 0.000 0.331 145 Y C -1.378 174.559 175.900 0.063 0.000 1.158 145 Y CA -0.644 57.512 58.100 0.093 0.000 1.056 145 Y CB 1.776 40.288 38.460 0.087 0.000 1.330 145 Y HN 0.681 nan 8.280 nan 0.000 0.457 146 N N 0.313 118.988 118.700 -0.042 0.000 2.619 146 N HA 0.455 5.195 4.740 -0.000 0.000 0.294 146 N C -1.278 174.085 175.510 -0.244 0.000 1.279 146 N CA -0.662 52.316 53.050 -0.120 0.000 0.867 146 N CB 1.663 40.019 38.487 -0.218 0.000 1.329 146 N HN 0.509 nan 8.380 nan 0.000 0.557 147 S N -0.539 114.952 115.700 -0.348 0.000 2.525 147 S HA 0.518 4.988 4.470 -0.000 0.000 0.278 147 S C -0.808 173.391 174.600 -0.668 0.000 1.234 147 S CA -0.376 57.636 58.200 -0.312 0.000 1.058 147 S CB 0.251 63.383 63.200 -0.114 0.000 0.983 147 S HN 0.540 nan 8.310 nan 0.000 0.495 148 H N 0.811 119.908 119.070 0.046 0.000 2.895 148 H HA 0.546 5.102 4.556 -0.000 0.000 0.373 148 H C -0.905 174.378 175.328 -0.076 0.000 1.174 148 H CA -1.004 55.029 56.048 -0.026 0.000 1.144 148 H CB 1.153 30.886 29.762 -0.048 0.000 1.793 148 H HN 0.573 nan 8.280 nan 0.000 0.551 149 N N 0.904 119.578 118.700 -0.043 0.000 2.400 149 N HA 0.296 5.036 4.740 -0.000 0.000 0.288 149 N C -1.036 174.201 175.510 -0.455 0.000 1.024 149 N CA -0.557 52.317 53.050 -0.293 0.000 0.894 149 N CB 2.239 40.327 38.487 -0.665 0.000 1.173 149 N HN 0.217 nan 8.380 nan 0.000 0.487 150 V N 3.622 123.262 119.914 -0.455 0.000 2.311 150 V HA 0.237 4.357 4.120 -0.000 0.000 0.275 150 V C -0.740 175.166 176.094 -0.313 0.000 1.022 150 V CA -0.660 61.348 62.300 -0.487 0.000 0.830 150 V CB -0.479 30.961 31.823 -0.639 0.000 1.012 150 V HN 0.472 nan 8.190 nan 0.000 0.452 151 Y N 5.223 125.564 120.300 0.069 0.000 2.436 151 Y HA 0.418 4.968 4.550 -0.000 0.000 0.343 151 Y C 0.391 176.299 175.900 0.013 0.000 1.008 151 Y CA -0.563 57.573 58.100 0.059 0.000 1.241 151 Y CB 0.529 39.021 38.460 0.053 0.000 1.153 151 Y HN 0.356 nan 8.280 nan 0.000 0.521 152 I N 3.492 124.056 120.570 -0.010 0.000 2.460 152 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 152 I C 0.275 176.366 176.117 -0.043 0.000 0.989 152 I CA -0.625 60.624 61.300 -0.086 0.000 1.173 152 I CB 1.551 39.358 38.000 -0.322 0.000 1.338 152 I HN 0.624 nan 8.210 nan 0.000 0.456 153 T N 1.655 116.200 114.554 -0.014 0.000 2.903 153 T HA 0.817 5.167 4.350 -0.000 0.000 0.299 153 T C -0.359 174.319 174.700 -0.037 0.000 1.093 153 T CA -0.857 61.244 62.100 0.002 0.000 1.002 153 T CB 1.956 70.835 68.868 0.018 0.000 1.127 153 T HN 0.702 nan 8.240 nan 0.000 0.488 154 A N 1.213 124.021 122.820 -0.020 0.000 2.445 154 A HA 0.505 4.825 4.320 -0.000 0.000 0.242 154 A C 0.086 177.630 177.584 -0.067 0.000 1.075 154 A CA -0.255 51.747 52.037 -0.058 0.000 0.777 154 A CB -0.142 18.851 19.000 -0.011 0.000 1.013 154 A HN 0.870 nan 8.150 nan 0.000 0.493 155 D N 1.152 121.489 120.400 -0.106 0.000 2.456 155 D HA 0.266 4.906 4.640 -0.000 0.000 0.287 155 D C 1.153 177.416 176.300 -0.062 0.000 1.186 155 D CA -0.316 53.636 54.000 -0.079 0.000 0.916 155 D CB 0.458 41.200 40.800 -0.097 0.000 1.029 155 D HN 0.274 nan 8.370 nan 0.000 0.498 156 K N 0.560 120.939 120.400 -0.034 0.000 2.160 156 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 156 K C 2.368 178.962 176.600 -0.010 0.000 1.047 156 K CA 1.990 58.267 56.287 -0.016 0.000 0.930 156 K CB -1.185 31.313 32.500 -0.003 0.000 0.720 156 K HN 0.624 nan 8.250 nan 0.000 0.450 157 Q N 1.161 120.954 119.800 -0.011 0.000 2.050 157 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 157 Q C 2.255 178.255 176.000 -0.001 0.000 0.980 157 Q CA 2.084 57.885 55.803 -0.004 0.000 0.840 157 Q CB -0.893 nan 28.738 nan 0.000 0.898 157 Q HN 0.475 nan 8.270 nan 0.000 0.424 158 K N 0.265 120.659 120.400 -0.010 0.000 2.486 158 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 158 K C 0.655 177.258 176.600 0.005 0.000 1.033 158 K CA 0.452 56.738 56.287 -0.003 0.000 1.004 158 K CB -0.451 32.040 32.500 -0.014 0.000 0.798 158 K HN 0.839 nan 8.250 nan 0.000 0.495 159 N N -1.248 117.451 118.700 -0.002 0.000 2.776 159 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 159 N C -0.158 175.355 175.510 0.005 0.000 1.112 159 N CA 1.022 54.087 53.050 0.025 0.000 0.733 159 N CB -1.289 37.236 38.487 0.064 0.000 1.097 159 N HN 0.533 nan 8.380 nan 0.000 0.558 160 G N -0.967 107.748 108.800 -0.141 0.000 3.247 160 G HA2 0.805 4.765 3.960 -0.000 0.000 0.199 160 G HA3 0.805 4.765 3.960 -0.000 0.000 0.199 160 G C -0.335 174.197 174.900 -0.612 0.000 1.172 160 G CA -0.197 44.629 45.100 -0.456 0.000 0.844 160 G HN 0.506 nan 8.290 nan 0.000 0.619 161 I N -3.656 116.490 120.570 -0.707 0.000 3.174 161 I HA 0.858 5.027 4.170 -0.000 0.000 0.313 161 I C -0.998 174.959 176.117 -0.265 0.000 1.155 161 I CA -1.172 59.832 61.300 -0.493 0.000 0.977 161 I CB 2.373 39.996 38.000 -0.628 0.000 1.248 161 I HN 0.318 nan 8.210 nan 0.000 0.453 162 K N 1.178 121.493 120.400 -0.142 0.000 2.435 162 K HA 0.966 5.286 4.320 -0.000 0.000 0.251 162 K C -0.917 175.697 176.600 0.023 0.000 0.954 162 K CA -0.460 55.802 56.287 -0.041 0.000 0.820 162 K CB 2.117 34.603 32.500 -0.024 0.000 1.292 162 K HN 1.069 nan 8.250 nan 0.000 0.436 163 A N 1.564 124.444 122.820 0.099 0.000 2.572 163 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 163 A C -1.295 176.422 177.584 0.222 0.000 1.072 163 A CA -0.976 51.177 52.037 0.194 0.000 0.691 163 A CB 1.212 20.378 19.000 0.277 0.000 1.291 163 A HN 0.961 nan 8.150 nan 0.000 0.404 164 N N -0.112 118.754 118.700 0.278 0.000 2.277 164 N HA 0.839 5.579 4.740 -0.000 0.000 0.286 164 N C -1.038 174.698 175.510 0.377 0.000 1.140 164 N CA -0.603 52.565 53.050 0.196 0.000 0.799 164 N CB 2.373 40.893 38.487 0.055 0.000 1.596 164 N HN 0.881 nan 8.380 nan 0.000 0.473 165 F N -3.446 116.542 119.950 0.063 0.000 2.807 165 F HA 0.795 5.322 4.527 -0.000 0.000 0.316 165 F C -1.411 174.376 175.800 -0.022 0.000 1.162 165 F CA -1.190 56.831 58.000 0.034 0.000 0.910 165 F CB 0.723 39.700 39.000 -0.038 0.000 1.314 165 F HN 0.641 nan 8.300 nan 0.000 0.454 166 K N 1.452 121.885 120.400 0.056 0.000 2.426 166 K HA 0.756 5.076 4.320 -0.000 0.000 0.254 166 K C -1.587 174.905 176.600 -0.181 0.000 0.936 166 K CA -0.760 55.471 56.287 -0.093 0.000 0.801 166 K CB 1.553 nan 32.500 nan 0.000 1.139 166 K HN 0.643 nan 8.250 nan 0.000 0.424 167 I N 2.860 123.214 120.570 -0.360 0.000 2.395 167 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 167 I C 0.478 176.301 176.117 -0.490 0.000 1.023 167 I CA -1.083 59.768 61.300 -0.749 0.000 1.350 167 I CB 1.280 38.818 38.000 -0.770 0.000 1.409 167 I HN 0.669 nan 8.210 nan 0.000 0.507 168 R N 5.983 126.320 120.500 -0.270 0.000 2.205 168 R HA 0.263 4.603 4.340 -0.000 0.000 0.342 168 R C -0.586 175.592 176.300 -0.203 0.000 1.058 168 R CA -0.545 55.488 56.100 -0.110 0.000 0.904 168 R CB 0.391 30.719 30.300 0.046 0.000 1.089 168 R HN 0.417 nan 8.270 nan 0.000 0.471 169 H N 2.761 121.808 119.070 -0.039 0.000 2.820 169 H HA 0.111 4.667 4.556 -0.000 0.000 0.278 169 H C -0.130 175.198 175.328 -0.000 0.000 1.142 169 H CA -0.516 55.512 56.048 -0.034 0.000 1.346 169 H CB 0.355 30.138 29.762 0.035 0.000 1.438 169 H HN 0.512 nan 8.280 nan 0.000 0.473 170 N N 2.083 120.845 118.700 0.103 0.000 2.454 170 N HA 0.039 4.779 4.740 -0.000 0.000 0.260 170 N C 0.067 175.624 175.510 0.079 0.000 1.218 170 N CA -0.057 53.038 53.050 0.074 0.000 0.904 170 N CB 0.872 39.392 38.487 0.055 0.000 1.065 170 N HN 0.190 nan 8.380 nan 0.000 0.462 171 I N 1.423 122.031 120.570 0.062 0.000 2.498 171 I HA 0.025 4.194 4.170 -0.000 0.000 0.301 171 I C 1.745 177.889 176.117 0.046 0.000 0.984 171 I CA -0.779 60.552 61.300 0.051 0.000 1.204 171 I CB 1.185 39.209 38.000 0.041 0.000 1.362 171 I HN 0.759 nan 8.210 nan 0.000 0.471 172 E N 1.567 121.793 120.200 0.044 0.000 2.219 172 E HA -0.322 4.028 4.350 -0.000 0.000 0.198 172 E C 0.974 177.595 176.600 0.035 0.000 0.998 172 E CA 2.061 58.487 56.400 0.043 0.000 0.818 172 E CB -0.268 29.456 29.700 0.040 0.000 0.741 172 E HN 0.889 nan 8.360 nan 0.000 0.477 173 D N -0.842 119.575 120.400 0.029 0.000 2.354 173 D HA 0.110 4.749 4.640 -0.000 0.000 0.209 173 D C 1.465 177.779 176.300 0.023 0.000 1.015 173 D CA 0.802 54.816 54.000 0.024 0.000 0.867 173 D CB 0.679 41.491 40.800 0.019 0.000 0.933 173 D HN 0.381 nan 8.370 nan 0.000 0.520 174 G N -0.113 108.702 108.800 0.026 0.000 2.336 174 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.194 174 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.194 174 G C 0.522 175.435 174.900 0.023 0.000 0.999 174 G CA 0.187 45.301 45.100 0.024 0.000 0.669 174 G HN 0.711 nan 8.290 nan 0.000 0.482 175 S N -0.571 115.143 115.700 0.024 0.000 2.626 175 S HA 0.743 5.213 4.470 -0.000 0.000 0.257 175 S C 0.066 174.686 174.600 0.033 0.000 1.288 175 S CA 0.166 58.381 58.200 0.025 0.000 0.980 175 S CB 2.088 65.302 63.200 0.023 0.000 0.975 175 S HN 1.144 nan 8.310 nan 0.000 0.577 176 V N 1.317 121.252 119.914 0.036 0.000 2.841 176 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 176 V C -1.004 175.126 176.094 0.059 0.000 1.090 176 V CA -0.671 61.657 62.300 0.047 0.000 0.930 176 V CB 1.893 33.735 31.823 0.032 0.000 1.014 176 V HN 0.961 nan 8.190 nan 0.000 0.425 177 Q N 3.913 123.771 119.800 0.097 0.000 2.368 177 Q HA 0.621 4.961 4.340 -0.000 0.000 0.263 177 Q C -1.576 174.513 176.000 0.147 0.000 1.009 177 Q CA -0.139 55.741 55.803 0.128 0.000 0.818 177 Q CB 1.375 30.205 28.738 0.153 0.000 1.239 177 Q HN 0.702 nan 8.270 nan 0.000 0.464 178 L N 2.827 124.101 121.223 0.085 0.000 2.326 178 L HA 0.812 5.152 4.340 -0.000 0.000 0.278 178 L C -0.252 176.608 176.870 -0.016 0.000 1.092 178 L CA -0.900 53.947 54.840 0.012 0.000 0.810 178 L CB 1.457 43.503 42.059 -0.021 0.000 1.153 178 L HN 0.789 nan 8.230 nan 0.000 0.439 179 A N 2.172 124.911 122.820 -0.135 0.000 2.340 179 A HA 0.413 4.733 4.320 -0.000 0.000 0.297 179 A C -1.019 176.395 177.584 -0.284 0.000 1.195 179 A CA -0.547 51.273 52.037 -0.362 0.000 0.769 179 A CB 0.852 19.574 19.000 -0.464 0.000 1.163 179 A HN 0.685 nan 8.150 nan 0.000 0.472 180 D N 1.275 121.468 120.400 -0.345 0.000 2.295 180 D HA 0.445 5.085 4.640 -0.000 0.000 0.248 180 D C -0.553 175.513 176.300 -0.390 0.000 1.154 180 D CA 0.377 54.215 54.000 -0.270 0.000 0.857 180 D CB 0.351 41.026 40.800 -0.209 0.000 1.117 180 D HN 0.564 nan 8.370 nan 0.000 0.468 181 H N 2.082 120.777 119.070 -0.625 0.000 2.476 181 H HA 0.436 4.992 4.556 -0.000 0.000 0.328 181 H C -0.363 174.659 175.328 -0.510 0.000 1.073 181 H CA -0.124 55.477 56.048 -0.745 0.000 1.229 181 H CB 0.664 29.460 29.762 -1.610 0.000 1.432 181 H HN 0.427 nan 8.280 nan 0.000 0.477 182 Y N 1.632 121.798 120.300 -0.224 0.000 2.335 182 Y HA 0.628 5.178 4.550 -0.000 0.000 0.338 182 Y C -0.216 175.668 175.900 -0.026 0.000 0.977 182 Y CA -1.020 57.022 58.100 -0.098 0.000 1.114 182 Y CB 1.201 39.611 38.460 -0.083 0.000 1.182 182 Y HN 0.727 nan 8.280 nan 0.000 0.463 183 Q N 2.892 122.724 119.800 0.053 0.000 2.375 183 Q HA 0.585 4.925 4.340 -0.000 0.000 0.271 183 Q C -1.211 174.837 176.000 0.079 0.000 1.074 183 Q CA -0.872 54.999 55.803 0.114 0.000 0.808 183 Q CB 2.197 31.082 28.738 0.244 0.000 1.327 183 Q HN 0.929 nan 8.270 nan 0.000 0.441 184 Q N 1.933 121.776 119.800 0.072 0.000 2.359 184 Q HA 0.581 4.921 4.340 -0.000 0.000 0.274 184 Q C -1.518 174.509 176.000 0.044 0.000 1.074 184 Q CA -1.017 54.803 55.803 0.028 0.000 0.810 184 Q CB 1.883 30.627 28.738 0.010 0.000 1.342 184 Q HN 0.524 nan 8.270 nan 0.000 0.427 185 N N 0.615 119.285 118.700 -0.050 0.000 2.346 185 N HA 0.527 5.267 4.740 -0.000 0.000 0.289 185 N C -1.665 173.800 175.510 -0.075 0.000 1.027 185 N CA -0.360 52.666 53.050 -0.040 0.000 0.864 185 N CB 2.457 40.824 38.487 -0.200 0.000 1.370 185 N HN 0.530 nan 8.380 nan 0.000 0.481 186 T N 2.457 117.103 114.554 0.153 0.000 2.879 186 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 186 T C -2.757 172.147 174.700 0.341 0.000 0.993 186 T CA -1.295 60.916 62.100 0.185 0.000 0.975 186 T CB 1.866 70.808 68.868 0.124 0.000 0.981 186 T HN 0.264 nan 8.240 nan 0.000 0.439 187 P HA 0.277 nan 4.420 nan 0.000 0.271 187 P C 0.480 177.897 177.300 0.196 0.000 1.216 187 P CA -0.218 63.061 63.100 0.298 0.000 0.776 187 P CB 1.049 32.886 31.700 0.228 0.000 0.881 188 I N 0.686 121.356 120.570 0.166 0.000 2.584 188 I HA 0.013 4.183 4.170 -0.000 0.000 0.255 188 I C 1.650 177.817 176.117 0.084 0.000 1.145 188 I CA 0.717 62.086 61.300 0.115 0.000 1.462 188 I CB -0.497 37.561 38.000 0.097 0.000 1.102 188 I HN 0.414 nan 8.210 nan 0.000 0.433 189 G N 0.186 109.032 108.800 0.078 0.000 2.562 189 G HA2 0.042 4.002 3.960 -0.000 0.000 0.275 189 G HA3 0.042 4.002 3.960 -0.000 0.000 0.275 189 G C 0.191 175.124 174.900 0.055 0.000 1.196 189 G CA -0.278 44.856 45.100 0.057 0.000 0.908 189 G HN 0.078 nan 8.290 nan 0.000 0.524 190 D N 0.205 120.630 120.400 0.042 0.000 2.234 190 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 190 D C 1.830 178.149 176.300 0.033 0.000 0.962 190 D CA 0.763 54.785 54.000 0.036 0.000 0.855 190 D CB -0.258 40.558 40.800 0.027 0.000 0.951 190 D HN 0.444 nan 8.370 nan 0.000 0.500 191 G N 1.916 110.732 108.800 0.027 0.000 2.484 191 G HA2 0.193 4.153 3.960 -0.000 0.000 0.235 191 G HA3 0.193 4.153 3.960 -0.000 0.000 0.235 191 G C -2.266 172.647 174.900 0.022 0.000 1.282 191 G CA -0.625 44.486 45.100 0.018 0.000 0.857 191 G HN 0.003 nan 8.290 nan 0.000 0.571 192 P HA 0.333 nan 4.420 nan 0.000 0.272 192 P C 0.047 177.353 177.300 0.010 0.000 1.223 192 P CA -0.356 62.754 63.100 0.017 0.000 0.784 192 P CB 1.283 32.987 31.700 0.008 0.000 0.923 193 V N -0.114 119.817 119.914 0.029 0.000 3.126 193 V HA 0.516 4.636 4.120 -0.000 0.000 0.314 193 V C -0.782 175.330 176.094 0.029 0.000 1.138 193 V CA -1.210 61.096 62.300 0.009 0.000 1.034 193 V CB 1.541 33.385 31.823 0.033 0.000 1.075 193 V HN 0.205 nan 8.190 nan 0.000 0.442 194 L N 2.371 123.591 121.223 -0.004 0.000 2.315 194 L HA 0.423 4.763 4.340 -0.000 0.000 0.283 194 L C -0.525 176.400 176.870 0.092 0.000 1.089 194 L CA -0.056 54.782 54.840 -0.002 0.000 0.833 194 L CB 0.601 42.608 42.059 -0.088 0.000 1.170 194 L HN 0.508 nan 8.230 nan 0.000 0.442 195 L N 6.713 127.974 121.223 0.064 0.000 2.272 195 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 195 L C -1.929 174.994 176.870 0.089 0.000 1.032 195 L CA -1.673 53.206 54.840 0.067 0.000 0.810 195 L CB 1.065 43.145 42.059 0.035 0.000 1.205 195 L HN 0.418 nan 8.230 nan 0.000 0.422 196 P HA 0.303 nan 4.420 nan 0.000 0.283 196 P C -1.222 176.249 177.300 0.286 0.000 1.278 196 P CA -0.710 62.573 63.100 0.306 0.000 0.834 196 P CB 1.064 33.001 31.700 0.395 0.000 1.150 197 D N 0.251 120.870 120.400 0.366 0.000 2.344 197 D HA 0.113 4.753 4.640 -0.000 0.000 0.244 197 D C 0.267 176.671 176.300 0.172 0.000 1.134 197 D CA 0.068 54.166 54.000 0.164 0.000 0.930 197 D CB -0.013 40.829 40.800 0.070 0.000 1.175 197 D HN 0.226 nan 8.370 nan 0.000 0.437 198 N N 2.110 120.884 118.700 0.124 0.000 2.225 198 N HA -0.038 4.702 4.740 -0.000 0.000 0.257 198 N C 0.282 175.907 175.510 0.192 0.000 1.252 198 N CA 0.806 53.934 53.050 0.130 0.000 0.833 198 N CB 0.079 38.626 38.487 0.101 0.000 1.068 198 N HN 0.538 nan 8.380 nan 0.000 0.468 199 H N -0.945 118.182 119.070 0.094 0.000 2.888 199 H HA 0.370 4.926 4.556 -0.000 0.000 0.267 199 H C -1.370 174.059 175.328 0.169 0.000 1.482 199 H CA -0.873 55.212 56.048 0.063 0.000 1.165 199 H CB 0.629 30.329 29.762 -0.102 0.000 1.866 199 H HN 0.518 nan 8.280 nan 0.000 0.599 200 Y N -0.149 120.120 120.300 -0.051 0.000 2.609 200 Y HA 0.692 5.242 4.550 -0.000 0.000 0.342 200 Y C -1.696 174.122 175.900 -0.136 0.000 1.058 200 Y CA -1.488 56.463 58.100 -0.249 0.000 1.055 200 Y CB 1.510 39.674 38.460 -0.494 0.000 1.292 200 Y HN 0.514 nan 8.280 nan 0.000 0.476 201 L N 2.976 124.192 121.223 -0.012 0.000 2.272 201 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 201 L C 0.127 177.064 176.870 0.112 0.000 1.032 201 L CA -0.904 53.911 54.840 -0.041 0.000 0.810 201 L CB 1.822 43.874 42.059 -0.011 0.000 1.205 201 L HN 0.833 nan 8.230 nan 0.000 0.422 202 S N 3.603 119.342 115.700 0.065 0.000 2.422 202 S HA 0.244 4.714 4.470 -0.000 0.000 0.283 202 S C -0.269 174.352 174.600 0.033 0.000 1.163 202 S CA -0.444 57.831 58.200 0.125 0.000 1.054 202 S CB -0.131 63.139 63.200 0.118 0.000 0.967 202 S HN 0.469 nan 8.310 nan 0.000 0.499 203 H N 3.734 122.802 119.070 -0.002 0.000 2.479 203 H HA 0.433 4.989 4.556 -0.000 0.000 0.335 203 H C -0.313 175.055 175.328 0.067 0.000 1.142 203 H CA -0.582 55.483 56.048 0.029 0.000 1.234 203 H CB 1.438 31.207 29.762 0.013 0.000 1.503 203 H HN 0.648 nan 8.280 nan 0.000 0.510 204 Q N 1.269 121.198 119.800 0.215 0.000 2.345 204 Q HA 0.427 4.767 4.340 -0.000 0.000 0.275 204 Q C -1.218 174.897 176.000 0.191 0.000 1.063 204 Q CA -0.719 55.202 55.803 0.196 0.000 0.819 204 Q CB 2.833 31.683 28.738 0.188 0.000 1.356 204 Q HN 0.546 nan 8.270 nan 0.000 0.418 205 S N 0.476 116.285 115.700 0.183 0.000 2.595 205 S HA 0.926 5.396 4.470 -0.000 0.000 0.281 205 S C -1.546 173.109 174.600 0.092 0.000 1.117 205 S CA -0.816 57.428 58.200 0.074 0.000 0.873 205 S CB 1.990 65.121 63.200 -0.115 0.000 1.108 205 S HN 0.664 nan 8.310 nan 0.000 0.477 206 A N 1.998 124.831 122.820 0.021 0.000 2.459 206 A HA 0.736 5.056 4.320 -0.000 0.000 0.296 206 A C -1.505 176.061 177.584 -0.029 0.000 1.039 206 A CA -0.636 51.419 52.037 0.030 0.000 0.698 206 A CB 0.793 19.823 19.000 0.050 0.000 1.261 206 A HN 0.695 nan 8.150 nan 0.000 0.405 207 L N 2.238 123.414 121.223 -0.079 0.000 2.317 207 L HA 0.811 5.151 4.340 -0.000 0.000 0.281 207 L C 0.449 177.296 176.870 -0.039 0.000 1.024 207 L CA -0.502 54.213 54.840 -0.207 0.000 0.810 207 L CB 1.850 43.509 42.059 -0.666 0.000 1.240 207 L HN 0.943 nan 8.230 nan 0.000 0.427 208 S N 1.548 117.329 115.700 0.135 0.000 2.752 208 S HA 0.712 5.182 4.470 -0.000 0.000 0.284 208 S C -1.250 173.485 174.600 0.225 0.000 1.189 208 S CA -1.110 57.232 58.200 0.237 0.000 0.835 208 S CB 2.671 65.937 63.200 0.111 0.000 1.192 208 S HN 0.398 nan 8.310 nan 0.000 0.506 209 K N 0.549 121.029 120.400 0.134 0.000 2.443 209 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 209 K C -1.860 174.870 176.600 0.217 0.000 0.972 209 K CA -0.508 55.856 56.287 0.128 0.000 0.833 209 K CB 1.865 34.354 32.500 -0.019 0.000 1.317 209 K HN 0.793 nan 8.250 nan 0.000 0.441 210 D N 2.803 123.440 120.400 0.395 0.000 2.373 210 D HA 0.194 4.834 4.640 -0.000 0.000 0.227 210 D C -1.497 174.824 176.300 0.035 0.000 1.091 210 D CA -2.181 51.860 54.000 0.067 0.000 0.840 210 D CB 1.312 42.028 40.800 -0.139 0.000 1.060 210 D HN 0.063 nan 8.370 nan 0.000 0.502 211 P HA -0.093 nan 4.420 nan 0.000 0.222 211 P C 0.358 177.651 177.300 -0.011 0.000 1.147 211 P CA 0.872 63.982 63.100 0.018 0.000 0.790 211 P CB 0.300 32.006 31.700 0.011 0.000 0.780 212 N N -0.633 118.040 118.700 -0.044 0.000 2.412 212 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 212 N C 0.428 175.882 175.510 -0.092 0.000 1.101 212 N CA -0.143 52.871 53.050 -0.059 0.000 0.881 212 N CB 0.057 38.509 38.487 -0.059 0.000 0.969 212 N HN 0.129 nan 8.380 nan 0.000 0.459 213 E N 1.317 121.422 120.200 -0.157 0.000 2.200 213 E HA 0.134 4.484 4.350 -0.000 0.000 0.283 213 E C 0.022 176.542 176.600 -0.133 0.000 1.015 213 E CA -0.043 56.202 56.400 -0.260 0.000 0.819 213 E CB 0.882 30.156 29.700 -0.710 0.000 1.081 213 E HN -0.021 nan 8.360 nan 0.000 0.397 214 K N 3.240 123.598 120.400 -0.070 0.000 2.360 214 K HA 0.231 4.551 4.320 -0.000 0.000 0.196 214 K C 0.168 176.796 176.600 0.048 0.000 1.049 214 K CA -0.107 56.183 56.287 0.004 0.000 1.049 214 K CB 0.566 33.065 32.500 -0.001 0.000 0.881 214 K HN 0.340 nan 8.250 nan 0.000 0.542 215 R N 1.451 121.977 120.500 0.044 0.000 2.637 215 R HA 0.078 4.418 4.340 -0.000 0.000 0.269 215 R C -0.208 176.244 176.300 0.253 0.000 1.089 215 R CA -0.652 55.517 56.100 0.115 0.000 1.177 215 R CB 0.269 30.625 30.300 0.093 0.000 1.091 215 R HN -0.102 nan 8.270 nan 0.000 0.540 216 D N 1.747 122.311 120.400 0.273 0.000 2.371 216 D HA 0.026 4.666 4.640 -0.000 0.000 0.256 216 D C -0.579 176.011 176.300 0.482 0.000 1.193 216 D CA 0.495 54.717 54.000 0.370 0.000 0.881 216 D CB 0.328 41.354 40.800 0.377 0.000 1.143 216 D HN 0.540 nan 8.370 nan 0.000 0.473 217 H N 1.607 120.695 119.070 0.031 0.000 2.990 217 H HA 0.503 5.059 4.556 -0.000 0.000 0.336 217 H C -1.625 173.124 175.328 -0.964 0.000 1.306 217 H CA -1.169 54.635 56.048 -0.408 0.000 1.118 217 H CB 0.862 30.510 29.762 -0.189 0.000 1.856 217 H HN 0.405 nan 8.280 nan 0.000 0.538 218 M N 2.361 121.424 119.600 -0.895 0.000 2.267 218 M HA 0.417 4.897 4.480 -0.000 0.000 0.289 218 M C -1.934 174.322 176.300 -0.074 0.000 1.043 218 M CA -0.828 54.134 55.300 -0.563 0.000 0.928 218 M CB 1.961 34.202 32.600 -0.599 0.000 1.613 218 M HN 0.391 nan 8.290 nan 0.000 0.450 219 V N 5.442 125.367 119.914 0.018 0.000 2.432 219 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 219 V C -0.798 175.318 176.094 0.036 0.000 1.043 219 V CA -0.637 61.679 62.300 0.026 0.000 0.925 219 V CB 1.348 33.197 31.823 0.043 0.000 0.985 219 V HN 0.738 nan 8.190 nan 0.000 0.466 220 L N 6.793 128.037 121.223 0.034 0.000 2.356 220 L HA 0.730 5.070 4.340 -0.000 0.000 0.277 220 L C -0.990 175.856 176.870 -0.040 0.000 0.996 220 L CA -0.379 54.484 54.840 0.039 0.000 0.822 220 L CB 1.632 43.817 42.059 0.210 0.000 1.256 220 L HN 0.621 nan 8.230 nan 0.000 0.413 221 L N 4.001 125.180 121.223 -0.074 0.000 2.346 221 L HA 0.804 5.144 4.340 -0.000 0.000 0.276 221 L C -0.870 175.895 176.870 -0.175 0.000 1.006 221 L CA 0.279 55.024 54.840 -0.159 0.000 0.817 221 L CB 2.110 44.076 42.059 -0.155 0.000 1.272 221 L HN 0.623 nan 8.230 nan 0.000 0.421 222 E N 3.735 123.769 120.200 -0.277 0.000 2.340 222 E HA 0.645 4.995 4.350 -0.000 0.000 0.273 222 E C -1.692 174.692 176.600 -0.360 0.000 0.891 222 E CA -0.479 55.811 56.400 -0.184 0.000 0.757 222 E CB 2.256 31.924 29.700 -0.054 0.000 1.231 222 E HN 0.444 nan 8.360 nan 0.000 0.439 223 F N 0.239 120.192 119.950 0.005 0.000 2.547 223 F HA 0.676 5.203 4.527 -0.000 0.000 0.316 223 F C -0.538 175.219 175.800 -0.070 0.000 1.121 223 F CA -0.920 57.074 58.000 -0.010 0.000 0.911 223 F CB 2.323 41.326 39.000 0.005 0.000 1.179 223 F HN 0.297 nan 8.300 nan 0.000 0.443 224 V N 2.479 122.440 119.914 0.077 0.000 2.567 224 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 224 V C -0.693 175.332 176.094 -0.115 0.000 1.047 224 V CA -0.598 61.591 62.300 -0.185 0.000 0.880 224 V CB 1.960 33.522 31.823 -0.435 0.000 1.009 224 V HN 0.779 nan 8.190 nan 0.000 0.429 225 T N 3.800 118.271 114.554 -0.138 0.000 2.841 225 T HA 0.739 5.089 4.350 -0.000 0.000 0.283 225 T C 0.219 174.745 174.700 -0.289 0.000 1.000 225 T CA -0.220 61.780 62.100 -0.168 0.000 0.977 225 T CB 1.878 70.680 68.868 -0.110 0.000 0.979 225 T HN 0.953 nan 8.240 nan 0.000 0.446 226 A N 2.194 124.733 122.820 -0.468 0.000 2.386 226 A HA 0.871 5.191 4.320 -0.000 0.000 0.248 226 A C 0.349 177.624 177.584 -0.514 0.000 1.082 226 A CA -0.130 51.529 52.037 -0.632 0.000 0.789 226 A CB 0.057 18.269 19.000 -1.314 0.000 1.025 226 A HN 1.261 nan 8.150 nan 0.000 0.490 227 A N -0.736 121.716 122.820 -0.614 0.000 2.493 227 A HA 0.752 5.072 4.320 -0.000 0.000 0.300 227 A C 0.586 177.753 177.584 -0.695 0.000 1.152 227 A CA 0.051 51.718 52.037 -0.616 0.000 0.643 227 A CB -0.160 18.450 19.000 -0.651 0.000 1.316 227 A HN 2.670 nan 8.150 nan 0.000 0.469 228 G N -1.251 107.327 108.800 -0.370 0.000 2.141 228 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.242 228 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.242 228 G C 0.022 174.944 174.900 0.037 0.000 0.982 228 G CA 0.520 45.604 45.100 -0.027 0.000 0.662 228 G HN 1.021 nan 8.290 nan 0.000 0.527 229 I N 0.000 120.579 120.570 0.015 0.000 2.984 229 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 229 I CA 0.000 61.321 61.300 0.035 0.000 1.566 229 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494