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 2jlm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFSPSTTTLF RFVECTEDQH ALEILEILND AIINSTALYD YKPRSKESMA DATA SEQUENCE AWFATKRQNN FPIIGAVNEV GQLLGFASWG SFRAFPAYKY TVEHSVYIHK DATA SEQUENCE DYRGLGLSKH LMNELIKRAV ESEVHVMVGC IDATNVASIQ LHQKLGFIHS DATA SEQUENCE GTIQQAGFKF GRWLDAAFYQ LTLDTPLHPQ DD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.161 176.300 -0.233 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 F N 1.264 121.218 119.950 0.007 0.000 2.411 2 F HA 0.869 5.395 4.527 -0.001 0.000 0.324 2 F C 0.706 176.511 175.800 0.009 0.000 1.086 2 F CA 0.408 58.414 58.000 0.010 0.000 1.028 2 F CB 1.876 40.883 39.000 0.010 0.000 1.284 2 F HN 0.833 nan 8.300 nan 0.000 0.501 3 S N -0.527 115.313 115.700 0.233 0.000 2.615 3 S HA 0.406 4.875 4.470 -0.001 0.000 0.269 3 S C -2.630 172.041 174.600 0.120 0.000 1.161 3 S CA -1.162 57.115 58.200 0.128 0.000 0.817 3 S CB 1.807 65.051 63.200 0.073 0.000 1.131 3 S HN 0.279 nan 8.310 nan 0.000 0.467 4 P HA 0.082 nan 4.420 nan 0.000 0.234 4 P C 0.785 178.126 177.300 0.069 0.000 1.167 4 P CA 0.689 63.830 63.100 0.068 0.000 0.763 4 P CB -0.137 31.592 31.700 0.049 0.000 0.835 5 S N -1.007 114.733 115.700 0.067 0.000 2.503 5 S HA 0.005 4.474 4.470 -0.001 0.000 0.215 5 S C 1.642 176.283 174.600 0.069 0.000 1.003 5 S CA 1.052 59.286 58.200 0.056 0.000 0.910 5 S CB -0.307 62.916 63.200 0.038 0.000 0.790 5 S HN 0.379 nan 8.310 nan 0.000 0.514 6 T N -1.754 112.861 114.554 0.102 0.000 3.001 6 T HA 0.253 4.602 4.350 -0.001 0.000 0.251 6 T C 0.487 175.310 174.700 0.205 0.000 1.040 6 T CA -0.021 62.157 62.100 0.130 0.000 0.985 6 T CB 0.534 69.467 68.868 0.107 0.000 1.011 6 T HN 0.139 nan 8.240 nan 0.000 0.509 7 T N 1.239 115.907 114.554 0.189 0.000 2.982 7 T HA 0.465 4.814 4.350 -0.001 0.000 0.321 7 T C -1.557 173.206 174.700 0.106 0.000 1.229 7 T CA -0.356 61.842 62.100 0.163 0.000 1.044 7 T CB 1.983 70.939 68.868 0.146 0.000 1.184 7 T HN 0.067 nan 8.240 nan 0.000 0.477 8 T N 4.381 119.000 114.554 0.109 0.000 2.733 8 T HA 0.475 4.824 4.350 -0.001 0.000 0.294 8 T C -0.213 174.549 174.700 0.103 0.000 0.956 8 T CA -0.386 61.783 62.100 0.116 0.000 0.987 8 T CB 0.465 69.427 68.868 0.156 0.000 0.920 8 T HN 0.427 nan 8.240 nan 0.000 0.470 9 L N 6.081 127.334 121.223 0.050 0.000 2.349 9 L HA 0.692 5.032 4.340 -0.001 0.000 0.275 9 L C -0.665 176.235 176.870 0.050 0.000 1.115 9 L CA -0.149 54.682 54.840 -0.016 0.000 0.820 9 L CB -0.155 41.866 42.059 -0.062 0.000 1.135 9 L HN 0.653 nan 8.230 nan 0.000 0.445 10 F N 3.720 123.547 119.950 -0.204 0.000 2.668 10 F HA 0.807 5.333 4.527 -0.001 0.000 0.309 10 F C -1.037 174.581 175.800 -0.304 0.000 1.117 10 F CA -1.131 56.730 58.000 -0.232 0.000 0.951 10 F CB 1.220 40.069 39.000 -0.250 0.000 1.323 10 F HN 0.597 nan 8.300 nan 0.000 0.451 11 R N 1.455 121.801 120.500 -0.257 0.000 2.867 11 R HA 0.663 5.002 4.340 -0.001 0.000 0.268 11 R C -1.979 174.239 176.300 -0.137 0.000 1.014 11 R CA -0.851 55.019 56.100 -0.384 0.000 0.946 11 R CB 1.882 32.070 30.300 -0.187 0.000 1.208 11 R HN 0.715 nan 8.270 nan 0.000 0.477 12 F N 0.579 120.542 119.950 0.021 0.000 2.375 12 F HA 0.529 5.055 4.527 -0.001 0.000 0.333 12 F C 0.322 176.152 175.800 0.049 0.000 1.104 12 F CA -0.722 57.325 58.000 0.078 0.000 1.149 12 F CB 1.998 41.035 39.000 0.061 0.000 1.190 12 F HN 0.171 nan 8.300 nan 0.000 0.533 13 V N 2.509 122.588 119.914 0.274 0.000 3.078 13 V HA 0.385 4.504 4.120 -0.001 0.000 0.311 13 V C -1.088 175.062 176.094 0.093 0.000 1.138 13 V CA -0.711 61.680 62.300 0.152 0.000 1.007 13 V CB 2.240 34.138 31.823 0.126 0.000 1.045 13 V HN 0.597 nan 8.190 nan 0.000 0.432 14 E N 3.049 123.296 120.200 0.078 0.000 2.105 14 E HA 0.266 4.615 4.350 -0.001 0.000 0.285 14 E C -0.377 176.261 176.600 0.064 0.000 1.055 14 E CA -0.076 56.355 56.400 0.053 0.000 0.843 14 E CB 0.875 30.607 29.700 0.054 0.000 1.067 14 E HN 0.728 nan 8.360 nan 0.000 0.398 15 C N 3.181 122.478 119.300 -0.004 0.000 2.653 15 C HA 0.271 4.731 4.460 -0.001 0.000 0.421 15 C C 1.254 176.412 174.990 0.280 0.000 1.334 15 C CA -0.210 58.806 59.018 -0.003 0.000 1.885 15 C CB -0.572 27.113 27.740 -0.091 0.000 2.645 15 C HN 0.708 nan 8.230 nan 0.000 0.601 16 T N -0.563 114.274 114.554 0.472 0.000 2.916 16 T HA 0.327 4.676 4.350 -0.001 0.000 0.292 16 T C 0.637 175.328 174.700 -0.016 0.000 1.055 16 T CA -0.561 61.670 62.100 0.218 0.000 1.009 16 T CB 1.438 70.365 68.868 0.098 0.000 1.118 16 T HN 0.765 nan 8.240 nan 0.000 0.497 17 E N 0.655 120.612 120.200 -0.405 0.000 2.110 17 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 17 E C 1.754 178.039 176.600 -0.524 0.000 0.988 17 E CA 2.042 57.785 56.400 -1.094 0.000 0.804 17 E CB -0.258 28.890 29.700 -0.920 0.000 0.745 17 E HN 0.833 nan 8.360 nan 0.000 0.458 18 D N -0.622 119.606 120.400 -0.287 0.000 2.084 18 D HA -0.213 4.426 4.640 -0.001 0.000 0.194 18 D C 1.929 178.098 176.300 -0.219 0.000 0.990 18 D CA 1.400 55.278 54.000 -0.202 0.000 0.826 18 D CB -0.659 40.060 40.800 -0.135 0.000 0.971 18 D HN 0.426 nan 8.370 nan 0.000 0.453 19 Q N -1.026 118.611 119.800 -0.272 0.000 2.269 19 Q HA 0.056 4.396 4.340 -0.001 0.000 0.201 19 Q C 1.337 176.986 176.000 -0.586 0.000 0.946 19 Q CA 1.139 56.653 55.803 -0.482 0.000 0.877 19 Q CB 0.126 28.436 28.738 -0.713 0.000 0.963 19 Q HN 0.734 nan 8.270 nan 0.000 0.472 20 H N -1.894 117.144 119.070 -0.054 0.000 3.360 20 H HA 0.324 4.879 4.556 -0.001 0.000 0.262 20 H C 1.507 176.859 175.328 0.039 0.000 1.149 20 H CA 0.305 56.362 56.048 0.014 0.000 1.181 20 H CB 0.602 30.411 29.762 0.079 0.000 1.564 20 H HN 0.177 nan 8.280 nan 0.000 0.565 21 A N 1.288 124.112 122.820 0.008 0.000 1.892 21 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 21 A C 2.100 179.730 177.584 0.076 0.000 1.188 21 A CA 1.817 53.891 52.037 0.060 0.000 0.631 21 A CB -0.689 18.216 19.000 -0.158 0.000 0.822 21 A HN 0.449 nan 8.150 nan 0.000 0.447 22 L N -0.902 120.335 121.223 0.023 0.000 2.005 22 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 22 L C 2.564 179.456 176.870 0.037 0.000 1.072 22 L CA 1.973 56.825 54.840 0.020 0.000 0.744 22 L CB -0.394 41.668 42.059 0.006 0.000 0.895 22 L HN 0.501 nan 8.230 nan 0.000 0.433 23 E N -0.015 120.223 120.200 0.064 0.000 2.058 23 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 23 E C 2.226 178.870 176.600 0.073 0.000 0.997 23 E CA 1.839 58.297 56.400 0.098 0.000 0.801 23 E CB -0.182 29.602 29.700 0.142 0.000 0.746 23 E HN 0.541 nan 8.360 nan 0.000 0.450 24 I N 0.758 121.335 120.570 0.012 0.000 2.163 24 I HA -0.282 3.888 4.170 -0.001 0.000 0.243 24 I C 2.507 178.527 176.117 -0.163 0.000 1.085 24 I CA 0.651 61.847 61.300 -0.175 0.000 1.347 24 I CB -0.191 37.566 38.000 -0.406 0.000 1.044 24 I HN 0.182 nan 8.210 nan 0.000 0.408 25 L N 0.800 121.959 121.223 -0.106 0.000 2.127 25 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 25 L C 2.399 179.220 176.870 -0.081 0.000 1.089 25 L CA 1.901 56.671 54.840 -0.116 0.000 0.757 25 L CB -0.649 41.379 42.059 -0.053 0.000 0.899 25 L HN 0.203 nan 8.230 nan 0.000 0.434 26 E N -0.434 119.750 120.200 -0.027 0.000 2.158 26 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 26 E C 2.347 178.932 176.600 -0.024 0.000 0.982 26 E CA 1.299 57.693 56.400 -0.010 0.000 0.823 26 E CB -0.121 29.600 29.700 0.034 0.000 0.766 26 E HN 0.586 nan 8.360 nan 0.000 0.468 27 I N 1.110 121.685 120.570 0.008 0.000 2.233 27 I HA -0.228 3.941 4.170 -0.001 0.000 0.243 27 I C 2.494 178.561 176.117 -0.083 0.000 1.093 27 I CA 0.744 62.056 61.300 0.019 0.000 1.380 27 I CB -0.214 37.904 38.000 0.197 0.000 1.067 27 I HN 0.016 nan 8.210 nan 0.000 0.413 28 L N 0.509 121.632 121.223 -0.168 0.000 1.989 28 L HA -0.251 4.088 4.340 -0.001 0.000 0.211 28 L C 2.303 179.057 176.870 -0.194 0.000 1.071 28 L CA 1.472 56.118 54.840 -0.323 0.000 0.749 28 L CB -0.888 40.934 42.059 -0.393 0.000 0.890 28 L HN 0.335 nan 8.230 nan 0.000 0.431 29 N N 0.058 118.678 118.700 -0.132 0.000 2.223 29 N HA -0.220 4.520 4.740 -0.001 0.000 0.185 29 N C 1.473 176.951 175.510 -0.053 0.000 1.016 29 N CA 1.658 54.659 53.050 -0.082 0.000 0.863 29 N CB -0.426 38.025 38.487 -0.060 0.000 0.983 29 N HN 0.438 nan 8.380 nan 0.000 0.429 30 D N 0.347 120.713 120.400 -0.057 0.000 2.117 30 D HA -0.033 4.606 4.640 -0.001 0.000 0.197 30 D C 1.768 178.060 176.300 -0.014 0.000 0.987 30 D CA 1.323 55.299 54.000 -0.041 0.000 0.829 30 D CB -0.048 40.710 40.800 -0.070 0.000 0.961 30 D HN 0.199 nan 8.370 nan 0.000 0.460 31 A N 0.029 122.838 122.820 -0.018 0.000 1.969 31 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 31 A C 2.377 179.987 177.584 0.042 0.000 1.169 31 A CA 0.923 52.981 52.037 0.037 0.000 0.635 31 A CB -0.707 18.340 19.000 0.078 0.000 0.810 31 A HN 0.404 nan 8.150 nan 0.000 0.445 32 I N -0.945 119.621 120.570 -0.007 0.000 2.252 32 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 32 I C 2.052 178.183 176.117 0.024 0.000 1.102 32 I CA 1.085 62.376 61.300 -0.016 0.000 1.385 32 I CB -0.184 37.788 38.000 -0.048 0.000 1.064 32 I HN 0.222 nan 8.210 nan 0.000 0.414 33 I N 0.568 121.167 120.570 0.048 0.000 2.500 33 I HA -0.165 4.004 4.170 -0.001 0.000 0.252 33 I C 1.719 177.952 176.117 0.194 0.000 1.142 33 I CA 1.398 62.756 61.300 0.096 0.000 1.451 33 I CB -0.364 37.667 38.000 0.051 0.000 1.093 33 I HN 0.230 nan 8.210 nan 0.000 0.430 34 N N -0.881 117.905 118.700 0.144 0.000 2.197 34 N HA 0.159 4.899 4.740 -0.001 0.000 0.201 34 N C 0.341 175.909 175.510 0.097 0.000 1.148 34 N CA 0.386 53.491 53.050 0.092 0.000 0.883 34 N CB 0.752 39.246 38.487 0.012 0.000 1.012 34 N HN 0.343 nan 8.380 nan 0.000 0.507 35 S N -0.975 114.849 115.700 0.206 0.000 2.685 35 S HA 0.327 4.796 4.470 -0.001 0.000 0.282 35 S C 0.515 175.271 174.600 0.259 0.000 1.159 35 S CA -0.519 57.791 58.200 0.183 0.000 0.833 35 S CB 1.382 64.640 63.200 0.097 0.000 1.151 35 S HN 0.050 nan 8.310 nan 0.000 0.485 36 T N -2.197 112.473 114.554 0.193 0.000 3.235 36 T HA 0.450 4.800 4.350 -0.001 0.000 0.251 36 T C 1.323 176.134 174.700 0.186 0.000 1.060 36 T CA 0.245 62.416 62.100 0.118 0.000 0.949 36 T CB -0.313 68.619 68.868 0.105 0.000 1.020 36 T HN 0.914 nan 8.240 nan 0.000 0.564 37 A N 0.780 123.699 122.820 0.165 0.000 2.072 37 A HA 0.548 4.868 4.320 -0.001 0.000 0.216 37 A C 0.774 178.504 177.584 0.244 0.000 1.156 37 A CA 0.160 52.297 52.037 0.167 0.000 0.701 37 A CB -0.009 nan 19.000 nan 0.000 0.816 37 A HN 0.604 nan 8.150 nan 0.000 0.458 38 L N -1.651 119.720 121.223 0.247 0.000 2.381 38 L HA 0.437 4.776 4.340 -0.001 0.000 0.268 38 L C -0.697 176.315 176.870 0.236 0.000 0.997 38 L CA -0.790 54.193 54.840 0.239 0.000 0.818 38 L CB 2.050 44.187 42.059 0.131 0.000 1.310 38 L HN 0.359 nan 8.230 nan 0.000 0.416 39 Y N 1.095 121.344 120.300 -0.086 0.000 2.718 39 Y HA 0.125 4.675 4.550 -0.001 0.000 0.322 39 Y C -0.104 175.614 175.900 -0.304 0.000 1.122 39 Y CA -0.838 57.150 58.100 -0.187 0.000 1.348 39 Y CB 0.406 38.792 38.460 -0.125 0.000 1.174 39 Y HN 0.605 nan 8.280 nan 0.000 0.523 40 D N -1.452 118.850 120.400 -0.163 0.000 2.312 40 D HA 0.104 4.743 4.640 -0.001 0.000 0.248 40 D C 0.170 176.248 176.300 -0.371 0.000 1.086 40 D CA 0.028 53.890 54.000 -0.231 0.000 0.948 40 D CB 0.962 41.708 40.800 -0.091 0.000 1.162 40 D HN 0.161 nan 8.370 nan 0.000 0.446 41 Y N -0.371 119.876 120.300 -0.089 0.000 2.382 41 Y HA 0.095 4.644 4.550 -0.001 0.000 0.292 41 Y C 0.947 176.794 175.900 -0.088 0.000 1.151 41 Y CA -0.002 58.020 58.100 -0.130 0.000 1.198 41 Y CB 0.503 38.899 38.460 -0.106 0.000 1.195 41 Y HN -0.019 nan 8.280 nan 0.000 0.530 42 K N 0.833 121.300 120.400 0.111 0.000 2.138 42 K HA 0.356 4.675 4.320 -0.001 0.000 0.263 42 K C -2.711 173.898 176.600 0.016 0.000 0.965 42 K CA -2.054 54.266 56.287 0.054 0.000 0.868 42 K CB 0.985 33.518 32.500 0.054 0.000 1.083 42 K HN -0.143 nan 8.250 nan 0.000 0.443 43 P HA 0.005 nan 4.420 nan 0.000 0.266 43 P C -0.249 177.039 177.300 -0.020 0.000 1.186 43 P CA 0.130 63.220 63.100 -0.017 0.000 0.767 43 P CB 0.406 32.099 31.700 -0.012 0.000 0.820 44 R N 1.221 121.695 120.500 -0.043 0.000 2.582 44 R HA 0.276 4.615 4.340 -0.001 0.000 0.271 44 R C 0.799 177.083 176.300 -0.026 0.000 1.078 44 R CA -0.159 55.916 56.100 -0.042 0.000 1.127 44 R CB 0.268 30.515 30.300 -0.089 0.000 1.038 44 R HN 0.591 nan 8.270 nan 0.000 0.500 45 S N 0.388 116.084 115.700 -0.006 0.000 2.655 45 S HA 0.270 4.740 4.470 -0.001 0.000 0.265 45 S C 1.412 176.018 174.600 0.009 0.000 1.240 45 S CA -0.123 58.080 58.200 0.004 0.000 0.986 45 S CB 1.132 64.342 63.200 0.016 0.000 0.985 45 S HN 0.626 nan 8.310 nan 0.000 0.562 46 K N 0.109 120.518 120.400 0.016 0.000 2.057 46 K HA 0.071 4.390 4.320 -0.001 0.000 0.206 46 K C 2.560 179.192 176.600 0.052 0.000 1.050 46 K CA 1.966 58.270 56.287 0.028 0.000 0.935 46 K CB -2.173 30.338 32.500 0.019 0.000 0.715 46 K HN 0.932 nan 8.250 nan 0.000 0.439 47 E N 0.624 120.851 120.200 0.045 0.000 2.058 47 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 47 E C 2.641 179.290 176.600 0.083 0.000 0.997 47 E CA 2.389 58.823 56.400 0.057 0.000 0.801 47 E CB -1.431 28.295 29.700 0.043 0.000 0.746 47 E HN 0.879 nan 8.360 nan 0.000 0.450 48 S N -0.401 115.341 115.700 0.071 0.000 2.383 48 S HA -0.010 4.459 4.470 -0.001 0.000 0.229 48 S C 2.190 176.871 174.600 0.135 0.000 1.030 48 S CA 2.283 60.535 58.200 0.087 0.000 1.002 48 S CB -0.304 62.927 63.200 0.052 0.000 0.829 48 S HN 0.378 nan 8.310 nan 0.000 0.467 49 M N 1.354 121.024 119.600 0.117 0.000 2.394 49 M HA 0.235 4.714 4.480 -0.001 0.000 0.264 49 M C 2.109 178.661 176.300 0.421 0.000 1.073 49 M CA 0.969 56.377 55.300 0.181 0.000 1.111 49 M CB -0.525 32.136 32.600 0.101 0.000 1.401 49 M HN 0.374 nan 8.290 nan 0.000 0.448 50 A N -0.755 122.241 122.820 0.295 0.000 1.968 50 A HA 0.199 4.518 4.320 -0.001 0.000 0.217 50 A C 2.288 180.041 177.584 0.282 0.000 1.169 50 A CA 1.453 53.663 52.037 0.288 0.000 0.638 50 A CB -1.068 18.018 19.000 0.144 0.000 0.812 50 A HN 0.530 nan 8.150 nan 0.000 0.446 51 A N -1.344 121.614 122.820 0.229 0.000 1.873 51 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 51 A C 1.936 179.653 177.584 0.221 0.000 1.186 51 A CA 1.404 53.551 52.037 0.184 0.000 0.616 51 A CB -0.976 18.110 19.000 0.142 0.000 0.823 51 A HN 0.787 nan 8.150 nan 0.000 0.442 52 W N 0.002 121.338 121.300 0.059 0.000 2.302 52 W HA -0.296 4.363 4.660 -0.001 0.000 0.320 52 W C 1.799 178.290 176.519 -0.046 0.000 1.241 52 W CA 2.451 59.785 57.345 -0.018 0.000 1.264 52 W CB -0.594 28.804 29.460 -0.102 0.000 1.154 52 W HN 0.322 nan 8.180 nan 0.000 0.483 53 F N 0.092 120.204 119.950 0.269 0.000 2.171 53 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 53 F C 2.553 178.332 175.800 -0.035 0.000 1.090 53 F CA 1.906 59.954 58.000 0.079 0.000 1.293 53 F CB -1.243 37.852 39.000 0.158 0.000 1.013 53 F HN -0.011 nan 8.300 nan 0.000 0.486 54 A N -0.355 122.571 122.820 0.176 0.000 1.858 54 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 54 A C 2.228 179.805 177.584 -0.012 0.000 1.190 54 A CA 2.327 54.409 52.037 0.075 0.000 0.617 54 A CB -1.354 17.692 19.000 0.075 0.000 0.827 54 A HN 0.322 nan 8.150 nan 0.000 0.443 55 T N -0.037 114.496 114.554 -0.036 0.000 2.665 55 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 55 T C 1.952 176.564 174.700 -0.146 0.000 1.035 55 T CA 2.064 64.119 62.100 -0.075 0.000 1.151 55 T CB -0.233 68.609 68.868 -0.043 0.000 0.862 55 T HN 0.549 nan 8.240 nan 0.000 0.438 56 K N 0.234 120.521 120.400 -0.188 0.000 2.155 56 K HA 0.077 4.396 4.320 -0.001 0.000 0.203 56 K C 2.647 179.141 176.600 -0.178 0.000 1.052 56 K CA 0.736 56.921 56.287 -0.169 0.000 0.948 56 K CB -0.015 32.285 32.500 -0.334 0.000 0.728 56 K HN 0.186 nan 8.250 nan 0.000 0.448 57 R N 0.552 120.985 120.500 -0.111 0.000 2.061 57 R HA -0.188 4.151 4.340 -0.001 0.000 0.230 57 R C 2.470 178.694 176.300 -0.126 0.000 1.140 57 R CA 1.861 57.916 56.100 -0.076 0.000 0.940 57 R CB -0.295 29.997 30.300 -0.013 0.000 0.839 57 R HN 0.145 nan 8.270 nan 0.000 0.429 58 Q N 0.981 120.704 119.800 -0.129 0.000 2.133 58 Q HA -0.190 4.149 4.340 -0.001 0.000 0.208 58 Q C 1.131 176.992 176.000 -0.232 0.000 0.991 58 Q CA 1.910 57.627 55.803 -0.142 0.000 0.867 58 Q CB -0.132 28.535 28.738 -0.117 0.000 0.911 58 Q HN 0.254 nan 8.270 nan 0.000 0.417 59 N N -0.109 118.338 118.700 -0.421 0.000 2.336 59 N HA -0.011 4.728 4.740 -0.001 0.000 0.189 59 N C -0.286 174.861 175.510 -0.604 0.000 1.113 59 N CA 0.710 53.334 53.050 -0.711 0.000 0.858 59 N CB 0.228 37.769 38.487 -1.578 0.000 0.970 59 N HN 0.383 nan 8.380 nan 0.000 0.471 60 N N 0.168 118.669 118.700 -0.332 0.000 2.747 60 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 60 N C -1.438 174.058 175.510 -0.023 0.000 1.107 60 N CA 0.215 53.187 53.050 -0.131 0.000 0.707 60 N CB -1.607 36.853 38.487 -0.045 0.000 1.054 60 N HN -0.000 nan 8.380 nan 0.000 0.555 61 F N 1.031 120.916 119.950 -0.109 0.000 2.445 61 F HA 0.378 4.904 4.527 -0.001 0.000 0.359 61 F C -1.360 174.176 175.800 -0.441 0.000 1.101 61 F CA -2.556 55.264 58.000 -0.300 0.000 1.177 61 F CB 0.111 38.957 39.000 -0.256 0.000 1.110 61 F HN 0.017 nan 8.300 nan 0.000 0.522 62 P HA 0.268 nan 4.420 nan 0.000 0.275 62 P C -0.526 176.594 177.300 -0.300 0.000 1.228 62 P CA -0.031 62.828 63.100 -0.401 0.000 0.786 62 P CB 1.271 32.625 31.700 -0.578 0.000 0.927 63 I N 3.089 123.579 120.570 -0.133 0.000 2.448 63 I HA 0.379 4.548 4.170 -0.001 0.000 0.281 63 I C 0.132 176.264 176.117 0.026 0.000 1.027 63 I CA -0.612 60.683 61.300 -0.008 0.000 1.111 63 I CB 1.130 39.149 38.000 0.033 0.000 1.236 63 I HN 0.100 nan 8.210 nan 0.000 0.452 64 I N 5.174 125.772 120.570 0.048 0.000 2.321 64 I HA 0.501 4.670 4.170 -0.001 0.000 0.291 64 I C 0.768 176.973 176.117 0.146 0.000 0.998 64 I CA -0.225 61.095 61.300 0.033 0.000 1.227 64 I CB 1.576 39.527 38.000 -0.081 0.000 1.368 64 I HN 0.602 nan 8.210 nan 0.000 0.466 65 G N 4.235 113.120 108.800 0.143 0.000 2.489 65 G HA2 0.782 4.742 3.960 -0.001 0.000 0.327 65 G HA3 0.782 4.742 3.960 -0.001 0.000 0.327 65 G C -1.260 173.813 174.900 0.288 0.000 1.189 65 G CA -0.618 44.589 45.100 0.179 0.000 0.962 65 G HN 0.713 nan 8.290 nan 0.000 0.486 66 A N 0.071 123.028 122.820 0.228 0.000 2.330 66 A HA 0.735 5.055 4.320 -0.001 0.000 0.313 66 A C -0.921 176.716 177.584 0.088 0.000 1.124 66 A CA -0.509 51.656 52.037 0.212 0.000 0.774 66 A CB 1.797 20.820 19.000 0.039 0.000 1.198 66 A HN 0.921 nan 8.150 nan 0.000 0.465 67 V N 3.505 123.488 119.914 0.116 0.000 2.656 67 V HA 0.357 4.476 4.120 -0.001 0.000 0.307 67 V C -0.315 175.797 176.094 0.030 0.000 1.051 67 V CA -0.948 61.380 62.300 0.046 0.000 0.893 67 V CB 1.995 33.866 31.823 0.080 0.000 0.999 67 V HN 1.080 nan 8.190 nan 0.000 0.426 68 N N 2.778 121.451 118.700 -0.046 0.000 2.445 68 N HA 0.107 4.846 4.740 -0.001 0.000 0.264 68 N C 0.922 176.425 175.510 -0.010 0.000 1.227 68 N CA -0.477 52.553 53.050 -0.034 0.000 0.963 68 N CB 0.532 38.960 38.487 -0.099 0.000 1.188 68 N HN 0.665 nan 8.380 nan 0.000 0.491 69 E N 0.070 120.267 120.200 -0.005 0.000 2.169 69 E HA -0.166 4.183 4.350 -0.001 0.000 0.202 69 E C 1.069 177.668 176.600 -0.002 0.000 1.016 69 E CA 1.288 57.683 56.400 -0.008 0.000 0.817 69 E CB -0.024 29.673 29.700 -0.004 0.000 0.736 69 E HN 0.508 nan 8.360 nan 0.000 0.462 70 V N -0.830 119.086 119.914 0.002 0.000 3.306 70 V HA 0.017 4.136 4.120 -0.001 0.000 0.264 70 V C 1.665 177.763 176.094 0.006 0.000 1.149 70 V CA 1.076 63.380 62.300 0.006 0.000 1.143 70 V CB 0.237 32.068 31.823 0.013 0.000 0.767 70 V HN 0.521 nan 8.190 nan 0.000 0.476 71 G N -0.072 108.731 108.800 0.006 0.000 2.184 71 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.206 71 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.206 71 G C 0.215 175.130 174.900 0.025 0.000 0.995 71 G CA 0.167 45.280 45.100 0.021 0.000 0.651 71 G HN 0.507 nan 8.290 nan 0.000 0.511 72 Q N 0.337 120.133 119.800 -0.008 0.000 2.313 72 Q HA 0.488 4.827 4.340 -0.001 0.000 0.266 72 Q C 0.267 176.242 176.000 -0.042 0.000 0.989 72 Q CA -0.721 55.066 55.803 -0.027 0.000 0.890 72 Q CB 0.567 29.262 28.738 -0.072 0.000 1.200 72 Q HN 0.398 nan 8.270 nan 0.000 0.396 73 L N 5.885 127.127 121.223 0.032 0.000 2.530 73 L HA -0.004 4.335 4.340 -0.001 0.000 0.273 73 L C 0.355 177.214 176.870 -0.018 0.000 1.141 73 L CA 0.719 55.598 54.840 0.063 0.000 0.905 73 L CB 0.267 42.427 42.059 0.169 0.000 1.202 73 L HN 0.865 nan 8.230 nan 0.000 0.473 74 L N 4.745 125.899 121.223 -0.115 0.000 2.313 74 L HA 0.302 4.641 4.340 -0.001 0.000 0.214 74 L C 1.076 177.957 176.870 0.019 0.000 1.119 74 L CA 0.588 55.280 54.840 -0.247 0.000 0.809 74 L CB -0.685 41.121 42.059 -0.422 0.000 0.933 74 L HN 0.861 nan 8.230 nan 0.000 0.449 75 G N -0.134 108.740 108.800 0.124 0.000 2.339 75 G HA2 0.311 4.270 3.960 -0.001 0.000 0.302 75 G HA3 0.311 4.270 3.960 -0.001 0.000 0.302 75 G C -1.734 173.343 174.900 0.294 0.000 1.425 75 G CA -0.592 44.633 45.100 0.207 0.000 0.899 75 G HN -0.005 nan 8.290 nan 0.000 0.619 76 F N -1.358 118.670 119.950 0.130 0.000 2.662 76 F HA 0.960 5.486 4.527 -0.001 0.000 0.312 76 F C -0.229 175.660 175.800 0.149 0.000 1.113 76 F CA -0.969 57.109 58.000 0.130 0.000 0.951 76 F CB 1.551 40.632 39.000 0.134 0.000 1.344 76 F HN 1.370 nan 8.300 nan 0.000 0.462 77 A N 1.229 124.167 122.820 0.196 0.000 2.454 77 A HA 0.895 5.214 4.320 -0.001 0.000 0.302 77 A C -0.978 176.728 177.584 0.203 0.000 1.079 77 A CA -0.357 51.734 52.037 0.090 0.000 0.731 77 A CB 1.695 20.721 19.000 0.043 0.000 1.299 77 A HN 1.281 nan 8.150 nan 0.000 0.413 78 S N -0.853 114.958 115.700 0.184 0.000 2.636 78 S HA 0.781 5.250 4.470 -0.001 0.000 0.268 78 S C -2.114 172.580 174.600 0.157 0.000 1.159 78 S CA -0.182 58.077 58.200 0.099 0.000 0.815 78 S CB 0.864 64.199 63.200 0.224 0.000 1.130 78 S HN 1.826 nan 8.310 nan 0.000 0.471 79 W N 0.791 122.085 121.300 -0.010 0.000 3.032 79 W HA 0.920 5.580 4.660 -0.001 0.000 0.341 79 W C -0.294 175.910 176.519 -0.526 0.000 1.202 79 W CA -0.452 56.809 57.345 -0.140 0.000 1.132 79 W CB 0.452 29.862 29.460 -0.083 0.000 1.465 79 W HN 0.948 nan 8.180 nan 0.000 0.576 80 G N -0.146 108.547 108.800 -0.178 0.000 2.827 80 G HA2 0.460 4.420 3.960 -0.001 0.000 0.296 80 G HA3 0.460 4.420 3.960 -0.001 0.000 0.296 80 G C -1.261 173.433 174.900 -0.342 0.000 1.362 80 G CA -0.956 43.720 45.100 -0.706 0.000 0.809 80 G HN 0.659 nan 8.290 nan 0.000 0.522 81 S N -0.867 114.773 115.700 -0.100 0.000 2.549 81 S HA 0.167 4.637 4.470 -0.001 0.000 0.286 81 S C 0.909 175.569 174.600 0.099 0.000 1.314 81 S CA -0.218 58.033 58.200 0.084 0.000 1.062 81 S CB 0.101 63.387 63.200 0.143 0.000 0.865 81 S HN 0.471 nan 8.310 nan 0.000 0.498 82 F N 4.970 124.896 119.950 -0.040 0.000 2.104 82 F HA 0.300 4.827 4.527 -0.001 0.000 0.288 82 F C 1.077 176.789 175.800 -0.148 0.000 1.107 82 F CA 0.537 58.497 58.000 -0.067 0.000 1.208 82 F CB 0.230 39.199 39.000 -0.052 0.000 1.033 82 F HN 0.444 nan 8.300 nan 0.000 0.478 83 R N -0.202 119.953 120.500 -0.575 0.000 2.686 83 R HA 0.514 4.853 4.340 -0.001 0.000 0.283 83 R C -0.812 175.351 176.300 -0.229 0.000 0.978 83 R CA -0.478 55.214 56.100 -0.679 0.000 0.897 83 R CB 1.723 31.229 30.300 -1.324 0.000 1.192 83 R HN 0.132 nan 8.270 nan 0.000 0.457 84 A N 3.754 126.481 122.820 -0.155 0.000 3.063 84 A HA 0.369 4.688 4.320 -0.001 0.000 0.263 84 A C -0.901 176.401 177.584 -0.469 0.000 1.736 84 A CA 0.244 52.141 52.037 -0.232 0.000 1.408 84 A CB -0.682 18.135 19.000 -0.305 0.000 1.108 84 A HN 0.497 nan 8.150 nan 0.000 0.621 85 F N -0.964 119.053 119.950 0.112 0.000 2.619 85 F HA 0.423 4.950 4.527 -0.001 0.000 0.308 85 F C -1.917 173.993 175.800 0.182 0.000 1.097 85 F CA -1.834 56.269 58.000 0.172 0.000 0.953 85 F CB 1.753 40.910 39.000 0.261 0.000 1.287 85 F HN 0.043 nan 8.300 nan 0.000 0.446 86 P HA -0.165 nan 4.420 nan 0.000 0.216 86 P C 1.145 178.497 177.300 0.087 0.000 1.150 86 P CA 1.840 65.016 63.100 0.128 0.000 0.837 86 P CB 0.132 31.882 31.700 0.083 0.000 0.786 87 A N -2.302 120.555 122.820 0.062 0.000 2.235 87 A HA -0.076 4.243 4.320 -0.001 0.000 0.208 87 A C 1.081 178.591 177.584 -0.122 0.000 1.172 87 A CA 0.535 52.533 52.037 -0.064 0.000 0.786 87 A CB -1.428 17.492 19.000 -0.134 0.000 0.804 87 A HN 0.213 nan 8.150 nan 0.000 0.479 88 Y N 0.670 121.024 120.300 0.090 0.000 2.495 88 Y HA 0.010 4.560 4.550 -0.001 0.000 0.293 88 Y C 2.073 178.008 175.900 0.058 0.000 1.186 88 Y CA 0.474 58.645 58.100 0.118 0.000 1.266 88 Y CB -0.009 38.556 38.460 0.175 0.000 1.101 88 Y HN 0.500 nan 8.280 nan 0.000 0.517 89 K N -0.729 119.687 120.400 0.027 0.000 2.218 89 K HA -0.232 4.088 4.320 -0.001 0.000 0.205 89 K C 0.252 176.731 176.600 -0.203 0.000 1.046 89 K CA 1.823 58.014 56.287 -0.159 0.000 0.933 89 K CB -0.555 31.695 32.500 -0.417 0.000 0.728 89 K HN 0.358 nan 8.250 nan 0.000 0.454 90 Y N 1.677 122.042 120.300 0.108 0.000 2.493 90 Y HA 0.217 4.766 4.550 -0.001 0.000 0.275 90 Y C 0.098 176.038 175.900 0.067 0.000 1.183 90 Y CA -0.149 57.997 58.100 0.076 0.000 1.258 90 Y CB 0.629 39.129 38.460 0.067 0.000 1.108 90 Y HN -0.086 nan 8.280 nan 0.000 0.521 91 T N 1.587 116.263 114.554 0.203 0.000 2.792 91 T HA 0.599 4.948 4.350 -0.001 0.000 0.280 91 T C -0.433 174.304 174.700 0.061 0.000 0.990 91 T CA -0.674 61.511 62.100 0.142 0.000 0.960 91 T CB 1.551 70.596 68.868 0.296 0.000 0.939 91 T HN -0.020 nan 8.240 nan 0.000 0.439 92 V N 0.780 120.630 119.914 -0.107 0.000 2.960 92 V HA 0.789 4.908 4.120 -0.001 0.000 0.315 92 V C -0.593 175.481 176.094 -0.034 0.000 1.087 92 V CA -1.148 61.045 62.300 -0.178 0.000 0.982 92 V CB 2.081 33.464 31.823 -0.733 0.000 1.039 92 V HN 0.904 nan 8.190 nan 0.000 0.437 93 E N 1.728 121.971 120.200 0.071 0.000 2.158 93 E HA 0.533 4.882 4.350 -0.001 0.000 0.271 93 E C -0.964 175.741 176.600 0.174 0.000 0.911 93 E CA -0.672 55.803 56.400 0.125 0.000 0.767 93 E CB 1.297 31.124 29.700 0.212 0.000 1.120 93 E HN 1.092 nan 8.360 nan 0.000 0.405 94 H N 0.926 120.084 119.070 0.147 0.000 2.595 94 H HA 0.750 5.305 4.556 -0.001 0.000 0.346 94 H C -0.918 174.461 175.328 0.085 0.000 1.181 94 H CA -0.784 55.376 56.048 0.186 0.000 1.242 94 H CB 1.668 31.564 29.762 0.224 0.000 1.652 94 H HN 0.357 nan 8.280 nan 0.000 0.548 95 S N 1.030 116.776 115.700 0.077 0.000 2.579 95 S HA 0.570 5.040 4.470 -0.001 0.000 0.272 95 S C -1.358 173.127 174.600 -0.192 0.000 1.141 95 S CA -0.755 57.353 58.200 -0.153 0.000 0.843 95 S CB 1.632 64.761 63.200 -0.119 0.000 1.122 95 S HN 0.960 nan 8.310 nan 0.000 0.468 96 V N 2.131 121.742 119.914 -0.505 0.000 2.668 96 V HA 0.686 4.806 4.120 -0.001 0.000 0.304 96 V C -2.442 173.197 176.094 -0.759 0.000 1.071 96 V CA -0.508 61.507 62.300 -0.475 0.000 0.894 96 V CB 1.357 33.052 31.823 -0.212 0.000 1.008 96 V HN 0.954 nan 8.190 nan 0.000 0.425 97 Y N 6.661 126.667 120.300 -0.491 0.000 2.376 97 Y HA 0.702 5.251 4.550 -0.001 0.000 0.340 97 Y C -0.017 175.746 175.900 -0.228 0.000 0.965 97 Y CA -1.067 56.810 58.100 -0.370 0.000 1.078 97 Y CB 1.943 40.121 38.460 -0.469 0.000 1.193 97 Y HN 0.401 nan 8.280 nan 0.000 0.452 98 I N 3.065 123.661 120.570 0.044 0.000 2.412 98 I HA 0.145 4.314 4.170 -0.001 0.000 0.296 98 I C 0.394 176.609 176.117 0.164 0.000 0.987 98 I CA -1.059 60.295 61.300 0.090 0.000 1.180 98 I CB 0.919 38.953 38.000 0.057 0.000 1.340 98 I HN 0.702 nan 8.210 nan 0.000 0.455 99 H N 6.378 125.533 119.070 0.141 0.000 2.948 99 H HA -0.001 4.554 4.556 -0.001 0.000 0.351 99 H C 0.918 176.346 175.328 0.167 0.000 1.079 99 H CA 0.683 56.840 56.048 0.182 0.000 1.407 99 H CB 1.171 31.085 29.762 0.254 0.000 1.373 99 H HN 0.643 nan 8.280 nan 0.000 0.605 100 K N 3.080 123.312 120.400 -0.281 0.000 2.152 100 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 100 K C 0.596 177.244 176.600 0.080 0.000 1.048 100 K CA 1.776 58.005 56.287 -0.096 0.000 0.933 100 K CB 0.204 32.584 32.500 -0.199 0.000 0.721 100 K HN 0.453 nan 8.250 nan 0.000 0.447 101 D N -0.053 120.551 120.400 0.340 0.000 2.347 101 D HA -0.041 4.598 4.640 -0.001 0.000 0.213 101 D C 0.437 176.570 176.300 -0.279 0.000 0.985 101 D CA 0.802 54.793 54.000 -0.014 0.000 0.879 101 D CB 0.109 40.806 40.800 -0.172 0.000 0.919 101 D HN 0.371 nan 8.370 nan 0.000 0.526 102 Y N 0.429 120.834 120.300 0.175 0.000 2.681 102 Y HA 0.250 4.800 4.550 -0.001 0.000 0.267 102 Y C 0.689 176.611 175.900 0.036 0.000 1.166 102 Y CA -0.528 57.612 58.100 0.067 0.000 1.209 102 Y CB 0.343 38.820 38.460 0.027 0.000 1.161 102 Y HN -0.360 nan 8.280 nan 0.000 0.534 103 R N -0.060 120.512 120.500 0.119 0.000 2.582 103 R HA 0.410 4.749 4.340 -0.001 0.000 0.271 103 R C 1.168 177.488 176.300 0.033 0.000 1.078 103 R CA 0.609 56.746 56.100 0.063 0.000 1.127 103 R CB 0.414 30.735 30.300 0.035 0.000 1.038 103 R HN 0.488 nan 8.270 nan 0.000 0.500 104 G N 0.871 109.681 108.800 0.016 0.000 2.176 104 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.253 104 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.253 104 G C 0.506 175.416 174.900 0.017 0.000 0.979 104 G CA 0.063 45.167 45.100 0.007 0.000 0.641 104 G HN 0.525 nan 8.290 nan 0.000 0.530 105 L N -0.006 121.235 121.223 0.030 0.000 2.640 105 L HA 0.464 4.803 4.340 -0.001 0.000 0.230 105 L C 2.063 178.954 176.870 0.034 0.000 1.123 105 L CA 0.645 55.513 54.840 0.047 0.000 0.900 105 L CB 0.168 42.275 42.059 0.079 0.000 1.146 105 L HN 0.984 nan 8.230 nan 0.000 0.484 106 G N 0.189 108.980 108.800 -0.015 0.000 2.132 106 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.234 106 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.234 106 G C 0.816 175.652 174.900 -0.107 0.000 0.989 106 G CA 0.253 45.300 45.100 -0.088 0.000 0.676 106 G HN 0.260 nan 8.290 nan 0.000 0.522 107 L N 0.272 121.470 121.223 -0.042 0.000 2.046 107 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 107 L C 2.948 179.798 176.870 -0.033 0.000 1.077 107 L CA 1.887 56.690 54.840 -0.063 0.000 0.747 107 L CB -0.546 41.434 42.059 -0.132 0.000 0.896 107 L HN 0.345 nan 8.230 nan 0.000 0.432 108 S N -0.431 115.230 115.700 -0.066 0.000 2.370 108 S HA -0.247 4.223 4.470 -0.001 0.000 0.226 108 S C 1.980 176.525 174.600 -0.092 0.000 1.033 108 S CA 1.520 59.669 58.200 -0.085 0.000 1.011 108 S CB -0.128 63.002 63.200 -0.116 0.000 0.852 108 S HN 0.321 nan 8.310 nan 0.000 0.457 109 K N 0.136 120.455 120.400 -0.134 0.000 2.062 109 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 109 K C 1.985 178.549 176.600 -0.060 0.000 1.051 109 K CA 1.138 57.333 56.287 -0.152 0.000 0.941 109 K CB -0.167 32.202 32.500 -0.219 0.000 0.719 109 K HN 0.388 nan 8.250 nan 0.000 0.440 110 H N 0.989 120.123 119.070 0.107 0.000 2.290 110 H HA -0.145 4.410 4.556 -0.001 0.000 0.298 110 H C 2.293 177.819 175.328 0.330 0.000 1.087 110 H CA 1.619 57.838 56.048 0.285 0.000 1.291 110 H CB -0.398 29.592 29.762 0.380 0.000 1.369 110 H HN 0.172 nan 8.280 nan 0.000 0.492 111 L N -0.178 121.258 121.223 0.355 0.000 2.046 111 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 111 L C 2.729 179.621 176.870 0.036 0.000 1.077 111 L CA 0.802 55.755 54.840 0.189 0.000 0.747 111 L CB -0.308 41.830 42.059 0.132 0.000 0.896 111 L HN 0.180 nan 8.230 nan 0.000 0.432 112 M N -0.484 119.119 119.600 0.005 0.000 2.108 112 M HA -0.200 4.279 4.480 -0.001 0.000 0.261 112 M C 2.107 178.400 176.300 -0.011 0.000 1.066 112 M CA 1.582 56.853 55.300 -0.049 0.000 1.107 112 M CB -1.425 31.090 32.600 -0.141 0.000 1.356 112 M HN 0.274 nan 8.290 nan 0.000 0.406 113 N N 0.301 119.020 118.700 0.031 0.000 2.104 113 N HA -0.193 4.546 4.740 -0.001 0.000 0.190 113 N C 1.718 177.235 175.510 0.013 0.000 1.024 113 N CA 1.354 54.434 53.050 0.049 0.000 0.853 113 N CB -0.261 38.294 38.487 0.113 0.000 1.008 113 N HN 0.360 nan 8.380 nan 0.000 0.424 114 E N 0.588 120.753 120.200 -0.058 0.000 2.072 114 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 114 E C 1.879 178.403 176.600 -0.126 0.000 0.985 114 E CA 0.378 56.642 56.400 -0.227 0.000 0.801 114 E CB -0.341 28.876 29.700 -0.806 0.000 0.750 114 E HN 0.138 nan 8.360 nan 0.000 0.452 115 L N 0.361 121.543 121.223 -0.068 0.000 2.083 115 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 115 L C 2.044 179.004 176.870 0.151 0.000 1.083 115 L CA 1.529 56.403 54.840 0.055 0.000 0.752 115 L CB -0.309 41.802 42.059 0.087 0.000 0.899 115 L HN 0.267 nan 8.230 nan 0.000 0.433 116 I N -1.055 119.555 120.570 0.066 0.000 2.252 116 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 116 I C 2.392 178.536 176.117 0.046 0.000 1.102 116 I CA 1.111 62.436 61.300 0.042 0.000 1.385 116 I CB -0.348 37.651 38.000 -0.002 0.000 1.064 116 I HN 0.219 nan 8.210 nan 0.000 0.414 117 K N 0.413 120.834 120.400 0.036 0.000 2.063 117 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 117 K C 2.278 178.922 176.600 0.072 0.000 1.048 117 K CA 1.422 57.730 56.287 0.034 0.000 0.928 117 K CB -0.171 32.338 32.500 0.014 0.000 0.713 117 K HN 0.018 nan 8.250 nan 0.000 0.442 118 R N 0.936 121.501 120.500 0.109 0.000 2.096 118 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 118 R C 1.943 178.448 176.300 0.342 0.000 1.127 118 R CA 1.609 57.822 56.100 0.189 0.000 0.968 118 R CB -0.573 29.814 30.300 0.144 0.000 0.861 118 R HN 0.241 nan 8.270 nan 0.000 0.440 119 A N -0.414 122.607 122.820 0.334 0.000 1.877 119 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 119 A C 2.275 179.886 177.584 0.045 0.000 1.186 119 A CA 1.761 53.857 52.037 0.099 0.000 0.620 119 A CB -0.756 18.175 19.000 -0.116 0.000 0.822 119 A HN 0.168 nan 8.150 nan 0.000 0.443 120 V N 0.264 120.202 119.914 0.039 0.000 2.392 120 V HA -0.294 3.825 4.120 -0.001 0.000 0.249 120 V C 2.328 178.450 176.094 0.047 0.000 1.059 120 V CA 2.377 64.688 62.300 0.018 0.000 1.051 120 V CB -0.925 30.901 31.823 0.006 0.000 0.658 120 V HN 0.663 nan 8.190 nan 0.000 0.455 121 E N 0.025 120.274 120.200 0.081 0.000 2.208 121 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 121 E C 1.953 178.624 176.600 0.118 0.000 0.988 121 E CA 1.206 57.660 56.400 0.089 0.000 0.828 121 E CB -0.096 29.659 29.700 0.092 0.000 0.763 121 E HN 0.503 nan 8.360 nan 0.000 0.478 122 S N 0.631 116.430 115.700 0.164 0.000 2.634 122 S HA 0.013 4.482 4.470 -0.001 0.000 0.221 122 S C -0.115 174.575 174.600 0.150 0.000 0.952 122 S CA -0.033 58.290 58.200 0.205 0.000 0.930 122 S CB 0.224 63.655 63.200 0.385 0.000 0.780 122 S HN 0.162 nan 8.310 nan 0.000 0.498 123 E N 0.114 120.375 120.200 0.100 0.000 2.791 123 E HA -0.143 4.207 4.350 -0.001 0.000 0.271 123 E C -0.316 176.352 176.600 0.113 0.000 1.044 123 E CA 0.254 56.707 56.400 0.088 0.000 0.814 123 E CB -2.352 27.423 29.700 0.126 0.000 1.400 123 E HN 0.347 nan 8.360 nan 0.000 0.423 124 V N 0.779 120.715 119.914 0.037 0.000 2.655 124 V HA -0.035 4.085 4.120 -0.001 0.000 0.300 124 V C 1.695 177.806 176.094 0.028 0.000 1.044 124 V CA 0.903 63.194 62.300 -0.015 0.000 1.095 124 V CB 1.234 32.903 31.823 -0.257 0.000 0.952 124 V HN 0.314 nan 8.190 nan 0.000 0.485 125 H N 3.561 122.608 119.070 -0.037 0.000 2.439 125 H HA 0.348 4.904 4.556 -0.001 0.000 0.299 125 H C 0.084 175.354 175.328 -0.098 0.000 1.033 125 H CA 0.784 56.780 56.048 -0.087 0.000 1.348 125 H CB 0.675 30.387 29.762 -0.084 0.000 1.449 125 H HN 0.368 nan 8.280 nan 0.000 0.544 126 V N 1.985 121.827 119.914 -0.120 0.000 2.638 126 V HA 0.297 4.416 4.120 -0.001 0.000 0.306 126 V C -0.741 175.255 176.094 -0.163 0.000 1.052 126 V CA -0.645 61.533 62.300 -0.203 0.000 0.885 126 V CB 1.861 33.600 31.823 -0.140 0.000 0.999 126 V HN 0.228 nan 8.190 nan 0.000 0.424 127 M N 4.627 124.128 119.600 -0.166 0.000 2.205 127 M HA 0.585 5.064 4.480 -0.001 0.000 0.344 127 M C -0.976 175.416 176.300 0.154 0.000 1.085 127 M CA -0.677 54.612 55.300 -0.018 0.000 1.001 127 M CB 1.905 34.512 32.600 0.012 0.000 1.626 127 M HN 0.354 nan 8.290 nan 0.000 0.442 128 V N 2.397 122.379 119.914 0.114 0.000 2.417 128 V HA 0.681 4.801 4.120 -0.001 0.000 0.291 128 V C 0.389 176.562 176.094 0.132 0.000 1.024 128 V CA -0.675 61.657 62.300 0.053 0.000 0.861 128 V CB 1.643 33.177 31.823 -0.481 0.000 0.985 128 V HN 0.996 nan 8.190 nan 0.000 0.436 129 G N 2.282 111.172 108.800 0.149 0.000 2.372 129 G HA2 0.469 4.429 3.960 -0.001 0.000 0.323 129 G HA3 0.469 4.429 3.960 -0.001 0.000 0.323 129 G C -0.759 174.005 174.900 -0.226 0.000 1.152 129 G CA -0.376 44.565 45.100 -0.266 0.000 0.906 129 G HN 0.812 nan 8.290 nan 0.000 0.460 130 C N 4.439 123.545 119.300 -0.324 0.000 2.251 130 C HA 0.764 5.224 4.460 -0.001 0.000 0.323 130 C C -0.152 174.590 174.990 -0.414 0.000 1.241 130 C CA -0.768 57.968 59.018 -0.470 0.000 1.601 130 C CB -1.716 25.747 27.740 -0.461 0.000 2.251 130 C HN 0.522 nan 8.230 nan 0.000 0.488 131 I N 4.993 125.347 120.570 -0.360 0.000 2.545 131 I HA 0.302 4.472 4.170 -0.001 0.000 0.292 131 I C -0.302 175.736 176.117 -0.133 0.000 1.040 131 I CA -0.401 60.755 61.300 -0.240 0.000 1.068 131 I CB 1.540 39.373 38.000 -0.277 0.000 1.251 131 I HN 0.555 nan 8.210 nan 0.000 0.424 132 D N 4.573 124.949 120.400 -0.040 0.000 2.531 132 D HA -0.014 4.626 4.640 -0.001 0.000 0.239 132 D C 1.038 177.346 176.300 0.013 0.000 1.144 132 D CA 0.365 54.390 54.000 0.041 0.000 0.869 132 D CB 1.483 42.335 40.800 0.087 0.000 1.160 132 D HN 0.687 nan 8.370 nan 0.000 0.484 133 A N 3.196 126.039 122.820 0.038 0.000 2.125 133 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 133 A C 1.915 179.509 177.584 0.018 0.000 1.156 133 A CA 1.790 53.850 52.037 0.038 0.000 0.671 133 A CB -0.583 18.452 19.000 0.058 0.000 0.794 133 A HN 0.709 nan 8.150 nan 0.000 0.459 134 T N -3.005 111.561 114.554 0.020 0.000 3.129 134 T HA 0.043 4.393 4.350 -0.001 0.000 0.251 134 T C 0.682 175.374 174.700 -0.013 0.000 1.117 134 T CA 0.299 62.403 62.100 0.007 0.000 1.034 134 T CB -0.402 68.476 68.868 0.016 0.000 0.968 134 T HN 0.249 nan 8.240 nan 0.000 0.526 135 N N 2.022 120.708 118.700 -0.024 0.000 2.968 135 N HA 0.161 4.901 4.740 -0.001 0.000 0.271 135 N C 1.140 176.610 175.510 -0.066 0.000 1.174 135 N CA -0.221 52.803 53.050 -0.043 0.000 1.096 135 N CB 0.259 38.716 38.487 -0.051 0.000 1.403 135 N HN 0.102 nan 8.380 nan 0.000 0.522 136 V N 2.300 122.183 119.914 -0.053 0.000 2.282 136 V HA -0.303 3.816 4.120 -0.001 0.000 0.249 136 V C 2.339 178.391 176.094 -0.071 0.000 1.057 136 V CA 2.337 64.601 62.300 -0.059 0.000 1.032 136 V CB -0.906 30.894 31.823 -0.040 0.000 0.645 136 V HN 0.664 nan 8.190 nan 0.000 0.447 137 A N -0.914 121.870 122.820 -0.060 0.000 1.933 137 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 137 A C 2.552 180.092 177.584 -0.074 0.000 1.175 137 A CA 2.265 54.265 52.037 -0.061 0.000 0.628 137 A CB -0.694 18.276 19.000 -0.050 0.000 0.814 137 A HN 0.500 nan 8.150 nan 0.000 0.444 138 S N -0.488 115.165 115.700 -0.079 0.000 2.371 138 S HA -0.068 4.401 4.470 -0.001 0.000 0.224 138 S C 1.926 176.487 174.600 -0.065 0.000 1.029 138 S CA 1.132 59.298 58.200 -0.057 0.000 0.978 138 S CB -0.520 62.634 63.200 -0.076 0.000 0.833 138 S HN 0.485 nan 8.310 nan 0.000 0.466 139 I N 1.773 122.209 120.570 -0.223 0.000 2.163 139 I HA -0.213 3.957 4.170 -0.001 0.000 0.243 139 I C 2.939 178.902 176.117 -0.256 0.000 1.085 139 I CA 1.664 62.710 61.300 -0.425 0.000 1.347 139 I CB -0.619 37.162 38.000 -0.365 0.000 1.044 139 I HN 0.437 nan 8.210 nan 0.000 0.408 140 Q N 1.476 121.192 119.800 -0.140 0.000 2.096 140 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 140 Q C 2.312 178.268 176.000 -0.074 0.000 0.982 140 Q CA 1.976 57.730 55.803 -0.082 0.000 0.850 140 Q CB -0.448 28.255 28.738 -0.059 0.000 0.901 140 Q HN 0.529 nan 8.270 nan 0.000 0.422 141 L N 0.637 121.804 121.223 -0.093 0.000 2.017 141 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 141 L C 2.445 179.211 176.870 -0.173 0.000 1.073 141 L CA 1.880 56.641 54.840 -0.133 0.000 0.745 141 L CB -0.628 41.326 42.059 -0.176 0.000 0.894 141 L HN 0.277 nan 8.230 nan 0.000 0.432 142 H N -0.656 118.254 119.070 -0.266 0.000 2.389 142 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 142 H C 2.197 177.529 175.328 0.006 0.000 1.081 142 H CA 1.896 57.755 56.048 -0.316 0.000 1.345 142 H CB 0.045 29.429 29.762 -0.631 0.000 1.393 142 H HN 0.581 nan 8.280 nan 0.000 0.520 143 Q N 0.865 120.709 119.800 0.073 0.000 2.084 143 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 143 Q C 2.151 178.213 176.000 0.103 0.000 0.978 143 Q CA 1.051 56.930 55.803 0.127 0.000 0.844 143 Q CB 0.066 28.849 28.738 0.075 0.000 0.898 143 Q HN 0.364 nan 8.270 nan 0.000 0.426 144 K N 0.314 120.742 120.400 0.046 0.000 2.283 144 K HA -0.063 4.256 4.320 -0.001 0.000 0.202 144 K C 1.587 178.216 176.600 0.048 0.000 1.048 144 K CA 0.680 56.985 56.287 0.030 0.000 0.948 144 K CB 0.111 32.608 32.500 -0.006 0.000 0.742 144 K HN 0.221 nan 8.250 nan 0.000 0.458 145 L N -0.490 120.788 121.223 0.092 0.000 2.592 145 L HA 0.101 4.440 4.340 -0.001 0.000 0.227 145 L C 1.052 178.008 176.870 0.144 0.000 1.127 145 L CA 0.270 55.186 54.840 0.127 0.000 0.884 145 L CB 0.315 42.483 42.059 0.181 0.000 1.065 145 L HN 0.375 nan 8.230 nan 0.000 0.457 146 G N -0.698 108.197 108.800 0.157 0.000 2.159 146 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.227 146 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.227 146 G C 0.197 175.146 174.900 0.082 0.000 0.986 146 G CA -0.607 44.539 45.100 0.076 0.000 0.651 146 G HN 0.149 nan 8.290 nan 0.000 0.523 147 F N 0.377 120.379 119.950 0.087 0.000 2.496 147 F HA 0.514 5.041 4.527 -0.001 0.000 0.344 147 F C 1.181 177.113 175.800 0.220 0.000 1.155 147 F CA -0.087 58.013 58.000 0.167 0.000 1.302 147 F CB 0.788 39.958 39.000 0.283 0.000 1.159 147 F HN 0.017 nan 8.300 nan 0.000 0.595 148 I N 0.916 121.708 120.570 0.370 0.000 2.569 148 I HA 0.165 4.335 4.170 -0.001 0.000 0.296 148 I C 0.112 176.356 176.117 0.211 0.000 1.028 148 I CA -1.153 60.310 61.300 0.273 0.000 1.082 148 I CB 1.513 39.573 38.000 0.101 0.000 1.264 148 I HN 0.613 nan 8.210 nan 0.000 0.429 149 H N 2.599 121.631 119.070 -0.062 0.000 3.026 149 H HA 0.117 4.672 4.556 -0.001 0.000 0.289 149 H C 0.656 175.808 175.328 -0.294 0.000 1.022 149 H CA 0.198 55.896 56.048 -0.583 0.000 1.477 149 H CB 0.971 30.494 29.762 -0.398 0.000 1.510 149 H HN 0.716 nan 8.280 nan 0.000 0.535 150 S N 3.164 118.566 115.700 -0.497 0.000 2.486 150 S HA 0.231 4.700 4.470 -0.001 0.000 0.220 150 S C 0.787 175.121 174.600 -0.443 0.000 1.011 150 S CA 0.354 58.351 58.200 -0.337 0.000 0.921 150 S CB 0.713 63.818 63.200 -0.159 0.000 0.785 150 S HN 1.012 nan 8.310 nan 0.000 0.517 151 G N -0.198 108.182 108.800 -0.700 0.000 2.368 151 G HA2 0.340 4.299 3.960 -0.001 0.000 0.302 151 G HA3 0.340 4.299 3.960 -0.001 0.000 0.302 151 G C -1.515 173.364 174.900 -0.034 0.000 1.329 151 G CA -0.786 44.034 45.100 -0.465 0.000 0.935 151 G HN -0.003 nan 8.290 nan 0.000 0.590 152 T N 0.599 115.230 114.554 0.129 0.000 2.991 152 T HA 0.522 4.872 4.350 -0.001 0.000 0.303 152 T C -0.116 174.703 174.700 0.198 0.000 1.015 152 T CA -0.348 61.900 62.100 0.245 0.000 1.007 152 T CB 1.207 70.225 68.868 0.250 0.000 1.034 152 T HN 0.573 nan 8.240 nan 0.000 0.446 153 I N 3.990 124.715 120.570 0.258 0.000 2.281 153 I HA 0.168 4.337 4.170 -0.001 0.000 0.293 153 I C 0.762 176.964 176.117 0.142 0.000 1.085 153 I CA -0.574 60.840 61.300 0.190 0.000 1.257 153 I CB 0.552 38.701 38.000 0.248 0.000 1.430 153 I HN 0.478 nan 8.210 nan 0.000 0.489 154 Q N 6.471 126.329 119.800 0.096 0.000 2.337 154 Q HA 0.075 4.414 4.340 -0.001 0.000 0.270 154 Q C 0.117 176.154 176.000 0.060 0.000 1.002 154 Q CA -0.123 55.728 55.803 0.080 0.000 0.888 154 Q CB 0.402 29.169 28.738 0.048 0.000 1.222 154 Q HN 0.507 nan 8.270 nan 0.000 0.400 155 Q N -0.274 119.591 119.800 0.109 0.000 2.480 155 Q HA -0.325 4.015 4.340 -0.001 0.000 0.265 155 Q C 0.635 176.722 176.000 0.145 0.000 1.072 155 Q CA 0.479 56.358 55.803 0.126 0.000 1.018 155 Q CB -1.692 26.951 28.738 -0.158 0.000 1.433 155 Q HN 0.864 nan 8.270 nan 0.000 0.513 156 A N 0.007 122.943 122.820 0.194 0.000 1.969 156 A HA 0.183 4.502 4.320 -0.001 0.000 0.218 156 A C 1.121 178.914 177.584 0.348 0.000 1.169 156 A CA 1.436 53.604 52.037 0.218 0.000 0.635 156 A CB 0.045 19.169 19.000 0.206 0.000 0.810 156 A HN 0.483 nan 8.150 nan 0.000 0.445 157 G N -2.398 106.669 108.800 0.445 0.000 2.454 157 G HA2 0.514 4.473 3.960 -0.001 0.000 0.329 157 G HA3 0.514 4.473 3.960 -0.001 0.000 0.329 157 G C -1.238 173.960 174.900 0.497 0.000 1.177 157 G CA -0.561 44.829 45.100 0.483 0.000 0.951 157 G HN 0.230 nan 8.290 nan 0.000 0.485 158 F N 0.720 120.746 119.950 0.126 0.000 2.562 158 F HA 0.719 5.245 4.527 -0.001 0.000 0.319 158 F C -0.344 175.385 175.800 -0.118 0.000 1.154 158 F CA -0.864 57.110 58.000 -0.043 0.000 0.931 158 F CB 1.926 40.825 39.000 -0.168 0.000 1.198 158 F HN 0.435 nan 8.300 nan 0.000 0.444 159 K N 5.006 124.952 120.400 -0.756 0.000 2.562 159 K HA 0.442 4.761 4.320 -0.001 0.000 0.267 159 K C -0.895 175.318 176.600 -0.646 0.000 0.938 159 K CA -0.649 55.230 56.287 -0.680 0.000 0.840 159 K CB 1.398 33.448 32.500 -0.750 0.000 1.390 159 K HN 0.490 nan 8.250 nan 0.000 0.428 160 F N 1.378 121.111 119.950 -0.363 0.000 3.093 160 F HA -0.210 4.317 4.527 -0.001 0.000 0.287 160 F C 0.961 176.518 175.800 -0.405 0.000 0.882 160 F CA 1.505 59.326 58.000 -0.298 0.000 1.063 160 F CB -1.993 36.876 39.000 -0.218 0.000 1.097 160 F HN 0.973 nan 8.300 nan 0.000 0.604 161 G N 0.138 108.605 108.800 -0.556 0.000 2.153 161 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.252 161 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.252 161 G C 0.251 174.816 174.900 -0.559 0.000 0.994 161 G CA 0.386 45.203 45.100 -0.472 0.000 0.698 161 G HN 1.013 nan 8.290 nan 0.000 0.521 162 R N -1.732 118.226 120.500 -0.904 0.000 2.740 162 R HA 0.573 4.912 4.340 -0.001 0.000 0.273 162 R C -0.546 175.528 176.300 -0.376 0.000 0.998 162 R CA -1.490 54.341 56.100 -0.449 0.000 0.900 162 R CB 0.962 31.175 30.300 -0.146 0.000 1.223 162 R HN 0.127 nan 8.270 nan 0.000 0.466 163 W N 2.625 124.038 121.300 0.189 0.000 2.210 163 W HA 0.331 4.990 4.660 -0.001 0.000 0.330 163 W C -0.144 176.438 176.519 0.104 0.000 1.334 163 W CA -0.535 56.940 57.345 0.216 0.000 1.227 163 W CB 0.579 30.161 29.460 0.203 0.000 1.178 163 W HN 0.223 nan 8.180 nan 0.000 0.560 164 L N 3.364 124.815 121.223 0.379 0.000 2.342 164 L HA 0.409 4.748 4.340 -0.001 0.000 0.271 164 L C -0.491 176.534 176.870 0.259 0.000 1.008 164 L CA -1.247 53.739 54.840 0.243 0.000 0.818 164 L CB 1.336 43.495 42.059 0.167 0.000 1.296 164 L HN 0.225 nan 8.230 nan 0.000 0.427 165 D N 1.867 122.382 120.400 0.190 0.000 2.198 165 D HA 0.456 5.096 4.640 -0.001 0.000 0.245 165 D C -0.257 176.118 176.300 0.125 0.000 1.079 165 D CA -0.078 54.015 54.000 0.155 0.000 0.854 165 D CB 2.077 42.949 40.800 0.121 0.000 1.148 165 D HN 0.546 nan 8.370 nan 0.000 0.456 166 A N 1.737 124.612 122.820 0.091 0.000 2.280 166 A HA 0.629 4.948 4.320 -0.001 0.000 0.320 166 A C 0.115 177.601 177.584 -0.162 0.000 1.366 166 A CA -0.646 51.341 52.037 -0.083 0.000 0.938 166 A CB 0.346 19.258 19.000 -0.145 0.000 1.157 166 A HN 0.549 nan 8.150 nan 0.000 0.536 167 A N 2.365 125.095 122.820 -0.150 0.000 2.327 167 A HA 0.746 5.066 4.320 -0.001 0.000 0.283 167 A C -0.759 176.682 177.584 -0.239 0.000 1.127 167 A CA -0.218 51.812 52.037 -0.012 0.000 0.810 167 A CB 0.063 19.171 19.000 0.181 0.000 1.066 167 A HN 0.661 nan 8.150 nan 0.000 0.492 168 F N 1.082 121.036 119.950 0.007 0.000 2.444 168 F HA 0.532 5.058 4.527 -0.001 0.000 0.342 168 F C -0.613 175.080 175.800 -0.179 0.000 1.121 168 F CA 0.019 57.994 58.000 -0.042 0.000 0.997 168 F CB 1.521 40.482 39.000 -0.065 0.000 1.130 168 F HN 0.485 nan 8.300 nan 0.000 0.454 169 Y N 1.713 122.089 120.300 0.126 0.000 2.409 169 Y HA 0.494 5.044 4.550 -0.001 0.000 0.343 169 Y C -0.332 175.764 175.900 0.326 0.000 0.973 169 Y CA -0.955 57.260 58.100 0.191 0.000 1.064 169 Y CB 2.060 40.554 38.460 0.056 0.000 1.207 169 Y HN 0.541 nan 8.280 nan 0.000 0.452 170 Q N 2.537 122.587 119.800 0.416 0.000 2.397 170 Q HA 0.742 5.081 4.340 -0.001 0.000 0.275 170 Q C -2.250 173.729 176.000 -0.036 0.000 1.090 170 Q CA -1.290 54.647 55.803 0.223 0.000 0.809 170 Q CB 2.828 31.564 28.738 -0.003 0.000 1.362 170 Q HN 0.651 nan 8.270 nan 0.000 0.431 171 L N 1.522 122.497 121.223 -0.412 0.000 2.349 171 L HA 0.549 4.888 4.340 -0.001 0.000 0.278 171 L C -1.283 175.327 176.870 -0.432 0.000 0.996 171 L CA 0.108 54.536 54.840 -0.686 0.000 0.825 171 L CB 2.357 43.571 42.059 -1.409 0.000 1.243 171 L HN 0.812 nan 8.230 nan 0.000 0.412 172 T N 6.164 120.504 114.554 -0.356 0.000 2.767 172 T HA 0.552 4.902 4.350 -0.001 0.000 0.288 172 T C 0.119 174.611 174.700 -0.346 0.000 0.963 172 T CA -0.305 61.554 62.100 -0.401 0.000 1.019 172 T CB 0.582 69.230 68.868 -0.367 0.000 0.923 172 T HN 0.450 nan 8.240 nan 0.000 0.468 173 L N 2.054 123.060 121.223 -0.362 0.000 2.400 173 L HA 0.428 4.767 4.340 -0.001 0.000 0.264 173 L C 1.159 177.962 176.870 -0.111 0.000 1.061 173 L CA -0.940 53.779 54.840 -0.203 0.000 0.799 173 L CB 0.736 42.704 42.059 -0.152 0.000 1.240 173 L HN 0.538 nan 8.230 nan 0.000 0.461 174 D N -0.362 120.000 120.400 -0.063 0.000 2.277 174 D HA -0.039 4.601 4.640 -0.001 0.000 0.208 174 D C 0.883 177.171 176.300 -0.021 0.000 0.962 174 D CA 0.709 54.691 54.000 -0.030 0.000 0.865 174 D CB 0.169 40.942 40.800 -0.046 0.000 0.939 174 D HN 0.692 nan 8.370 nan 0.000 0.510 175 T N -0.410 114.131 114.554 -0.021 0.000 2.874 175 T HA 0.391 4.740 4.350 -0.001 0.000 0.281 175 T C -2.606 172.084 174.700 -0.016 0.000 0.994 175 T CA -1.667 60.404 62.100 -0.048 0.000 1.015 175 T CB 1.952 70.798 68.868 -0.038 0.000 1.028 175 T HN -0.178 nan 8.240 nan 0.000 0.523 176 P HA 0.235 nan 4.420 nan 0.000 0.281 176 P C 1.031 178.165 177.300 -0.278 0.000 1.249 176 P CA -0.698 62.268 63.100 -0.224 0.000 0.810 176 P CB 1.057 32.561 31.700 -0.327 0.000 1.008 177 L N 0.811 121.855 121.223 -0.298 0.000 2.141 177 L HA -0.047 4.292 4.340 -0.001 0.000 0.209 177 L C 1.187 177.638 176.870 -0.698 0.000 1.094 177 L CA 1.547 56.080 54.840 -0.511 0.000 0.763 177 L CB -1.851 39.832 42.059 -0.628 0.000 0.908 177 L HN 0.556 nan 8.230 nan 0.000 0.437 178 H N -1.043 117.966 119.070 -0.101 0.000 2.348 178 H HA 0.341 4.896 4.556 -0.001 0.000 0.232 178 H C -2.335 172.930 175.328 -0.105 0.000 1.419 178 H CA -2.148 53.847 56.048 -0.087 0.000 1.416 178 H CB -0.128 29.611 29.762 -0.039 0.000 1.510 178 H HN 0.333 nan 8.280 nan 0.000 0.507 179 P HA 0.229 nan 4.420 nan 0.000 0.268 179 P C -0.042 177.278 177.300 0.032 0.000 1.204 179 P CA 0.217 63.189 63.100 -0.212 0.000 0.768 179 P CB 1.075 32.533 31.700 -0.402 0.000 0.842 180 Q N 1.614 121.527 119.800 0.188 0.000 2.379 180 Q HA 0.402 4.741 4.340 -0.001 0.000 0.278 180 Q C -0.628 175.459 176.000 0.144 0.000 1.068 180 Q CA -0.823 55.059 55.803 0.133 0.000 0.816 180 Q CB 1.010 29.810 28.738 0.104 0.000 1.387 180 Q HN 0.488 nan 8.270 nan 0.000 0.413 181 D N 1.285 121.732 120.400 0.078 0.000 2.364 181 D HA 0.246 4.886 4.640 -0.001 0.000 0.236 181 D C -0.255 176.066 176.300 0.035 0.000 1.221 181 D CA 0.228 54.257 54.000 0.048 0.000 0.891 181 D CB 0.667 41.483 40.800 0.026 0.000 1.190 181 D HN 0.599 nan 8.370 nan 0.000 0.449 182 D N 0.000 120.409 120.400 0.014 0.000 6.856 182 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 182 D CA 0.000 54.005 54.000 0.008 0.000 0.868 182 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683