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 2vjh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKSVVTTVLA AADAAGRFPS GSDLESVQGN IQRSAARLEA AEKLAAGHAA DATA SEQUENCE VVKEAGDVVF KKYPYLKTAG EAGDSAEKVA KCYRDIDHYM RLINYCLVVG DATA SEQUENCE GTGPLDEWGI SGAREVYRAL NLPTAAYVAA FQYTRDRACA PRDMGPQALT DATA SEQUENCE EFRSYLDYVI NALS 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 0.000 176.232 176.300 -0.114 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 K N 2.811 123.146 120.400 -0.109 0.000 2.430 2 K HA 0.311 4.630 4.320 -0.001 0.000 0.280 2 K C -0.074 176.479 176.600 -0.079 0.000 1.063 2 K CA 0.551 56.790 56.287 -0.080 0.000 1.071 2 K CB 0.513 32.972 32.500 -0.067 0.000 0.899 2 K HN 0.773 nan 8.250 nan 0.000 0.473 3 S N 1.230 116.895 115.700 -0.059 0.000 2.705 3 S HA 0.212 4.681 4.470 -0.001 0.000 0.280 3 S C 0.854 175.435 174.600 -0.031 0.000 1.174 3 S CA -0.944 57.228 58.200 -0.046 0.000 0.823 3 S CB 1.177 64.347 63.200 -0.049 0.000 1.162 3 S HN 0.167 nan 8.310 nan 0.000 0.487 4 V N 0.724 120.626 119.914 -0.021 0.000 2.252 4 V HA -0.135 3.985 4.120 -0.001 0.000 0.249 4 V C 2.424 178.509 176.094 -0.015 0.000 1.056 4 V CA 2.250 64.541 62.300 -0.015 0.000 1.022 4 V CB -0.716 31.102 31.823 -0.008 0.000 0.641 4 V HN 0.716 nan 8.190 nan 0.000 0.445 5 V N 0.433 120.337 119.914 -0.016 0.000 2.488 5 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 5 V C 2.741 178.824 176.094 -0.018 0.000 1.046 5 V CA 2.485 64.777 62.300 -0.014 0.000 1.053 5 V CB -0.170 31.646 31.823 -0.012 0.000 0.679 5 V HN 0.881 nan 8.190 nan 0.000 0.458 6 T N -3.598 110.940 114.554 -0.025 0.000 2.904 6 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 6 T C 1.782 176.467 174.700 -0.026 0.000 1.059 6 T CA 1.850 63.933 62.100 -0.029 0.000 1.137 6 T CB -0.707 68.139 68.868 -0.038 0.000 0.879 6 T HN 0.465 nan 8.240 nan 0.000 0.467 7 T N 2.640 117.179 114.554 -0.025 0.000 2.737 7 T HA -0.068 4.282 4.350 -0.001 0.000 0.265 7 T C 2.263 176.953 174.700 -0.016 0.000 1.038 7 T CA 1.732 63.820 62.100 -0.021 0.000 1.144 7 T CB -0.635 68.221 68.868 -0.020 0.000 0.866 7 T HN 0.523 nan 8.240 nan 0.000 0.434 8 V N 0.308 120.214 119.914 -0.013 0.000 2.515 8 V HA 0.006 4.126 4.120 -0.001 0.000 0.250 8 V C 2.287 178.375 176.094 -0.010 0.000 1.058 8 V CA 1.329 63.624 62.300 -0.008 0.000 1.064 8 V CB -1.157 30.664 31.823 -0.003 0.000 0.675 8 V HN 0.406 nan 8.190 nan 0.000 0.461 9 L N 0.660 121.875 121.223 -0.014 0.000 2.093 9 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 9 L C 3.049 179.904 176.870 -0.025 0.000 1.085 9 L CA 1.495 56.324 54.840 -0.019 0.000 0.755 9 L CB -0.857 41.190 42.059 -0.020 0.000 0.904 9 L HN 0.417 nan 8.230 nan 0.000 0.435 10 A N 0.140 122.946 122.820 -0.023 0.000 1.902 10 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 10 A C 2.523 180.094 177.584 -0.022 0.000 1.181 10 A CA 1.732 53.755 52.037 -0.024 0.000 0.623 10 A CB -0.630 18.357 19.000 -0.022 0.000 0.818 10 A HN 0.398 nan 8.150 nan 0.000 0.443 11 A N -0.185 122.625 122.820 -0.017 0.000 1.898 11 A HA 0.196 4.516 4.320 -0.001 0.000 0.216 11 A C 2.501 180.075 177.584 -0.016 0.000 1.181 11 A CA 1.978 54.007 52.037 -0.014 0.000 0.620 11 A CB -0.981 18.013 19.000 -0.009 0.000 0.819 11 A HN 1.026 nan 8.150 nan 0.000 0.442 12 A N -0.141 122.669 122.820 -0.017 0.000 1.902 12 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 12 A C 1.896 179.455 177.584 -0.042 0.000 1.181 12 A CA 2.133 54.156 52.037 -0.022 0.000 0.623 12 A CB -0.638 18.351 19.000 -0.019 0.000 0.818 12 A HN 0.488 nan 8.150 nan 0.000 0.443 13 D N -0.081 120.291 120.400 -0.047 0.000 2.117 13 D HA -0.041 4.598 4.640 -0.001 0.000 0.197 13 D C 2.048 178.321 176.300 -0.045 0.000 0.987 13 D CA 1.558 55.524 54.000 -0.058 0.000 0.829 13 D CB -0.261 40.508 40.800 -0.051 0.000 0.961 13 D HN 0.324 nan 8.370 nan 0.000 0.460 14 A N 0.097 122.898 122.820 -0.032 0.000 2.019 14 A HA 0.082 4.401 4.320 -0.001 0.000 0.219 14 A C 2.139 179.710 177.584 -0.023 0.000 1.164 14 A CA 1.867 53.889 52.037 -0.025 0.000 0.644 14 A CB -0.508 18.481 19.000 -0.018 0.000 0.805 14 A HN 0.286 nan 8.150 nan 0.000 0.449 15 A N -1.755 121.051 122.820 -0.023 0.000 2.308 15 A HA 0.445 4.765 4.320 -0.001 0.000 0.217 15 A C 1.625 179.196 177.584 -0.023 0.000 1.216 15 A CA 0.985 53.012 52.037 -0.017 0.000 0.864 15 A CB -0.857 18.139 19.000 -0.008 0.000 0.902 15 A HN 1.815 nan 8.150 nan 0.000 0.499 16 G N 0.018 108.791 108.800 -0.044 0.000 2.249 16 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.273 16 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.273 16 G C 0.114 174.969 174.900 -0.075 0.000 1.036 16 G CA 0.536 45.596 45.100 -0.066 0.000 0.824 16 G HN 0.667 nan 8.290 nan 0.000 0.504 17 R N -1.293 119.167 120.500 -0.067 0.000 2.532 17 R HA 0.634 4.973 4.340 -0.001 0.000 0.295 17 R C 0.189 176.448 176.300 -0.068 0.000 0.968 17 R CA -0.920 55.172 56.100 -0.014 0.000 0.916 17 R CB 0.971 31.287 30.300 0.027 0.000 1.124 17 R HN 0.097 nan 8.270 nan 0.000 0.463 18 F N 2.248 122.196 119.950 -0.003 0.000 2.490 18 F HA 0.140 4.667 4.527 -0.000 0.000 0.336 18 F C -1.343 174.455 175.800 -0.004 0.000 1.178 18 F CA -1.301 56.697 58.000 -0.003 0.000 1.301 18 F CB 0.086 39.085 39.000 -0.003 0.000 1.175 18 F HN 0.260 nan 8.300 nan 0.000 0.593 19 P HA 0.089 nan 4.420 nan 0.000 0.265 19 P C -0.868 176.495 177.300 0.105 0.000 1.193 19 P CA -0.021 63.143 63.100 0.107 0.000 0.765 19 P CB 0.692 32.443 31.700 0.085 0.000 0.823 20 S N 0.876 116.615 115.700 0.066 0.000 2.810 20 S HA 0.615 5.084 4.470 -0.001 0.000 0.315 20 S C 1.561 176.178 174.600 0.029 0.000 1.138 20 S CA -0.173 58.056 58.200 0.048 0.000 0.889 20 S CB 0.908 64.136 63.200 0.046 0.000 1.236 20 S HN 0.398 nan 8.310 nan 0.000 0.548 21 G N 1.390 110.202 108.800 0.020 0.000 2.513 21 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.219 21 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.219 21 G C 1.622 176.529 174.900 0.012 0.000 1.160 21 G CA 1.606 46.714 45.100 0.013 0.000 0.767 21 G HN 1.217 nan 8.290 nan 0.000 0.571 22 S N 0.592 116.299 115.700 0.012 0.000 2.423 22 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 22 S C 1.741 176.346 174.600 0.009 0.000 1.014 22 S CA 1.652 59.858 58.200 0.009 0.000 0.965 22 S CB -0.196 63.009 63.200 0.008 0.000 0.785 22 S HN 0.381 nan 8.310 nan 0.000 0.495 23 D N 2.242 122.650 120.400 0.013 0.000 2.097 23 D HA 0.023 4.662 4.640 -0.001 0.000 0.197 23 D C 2.102 178.409 176.300 0.011 0.000 0.984 23 D CA 1.058 55.065 54.000 0.012 0.000 0.826 23 D CB -0.428 40.383 40.800 0.019 0.000 0.973 23 D HN 0.389 nan 8.370 nan 0.000 0.460 24 L N 0.970 122.201 121.223 0.014 0.000 2.046 24 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 24 L C 2.396 179.271 176.870 0.008 0.000 1.077 24 L CA 1.196 56.043 54.840 0.012 0.000 0.747 24 L CB -0.538 41.528 42.059 0.012 0.000 0.896 24 L HN 0.009 nan 8.230 nan 0.000 0.432 25 E N 0.037 120.241 120.200 0.007 0.000 2.085 25 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 25 E C 2.345 178.947 176.600 0.004 0.000 0.994 25 E CA 1.510 57.913 56.400 0.005 0.000 0.801 25 E CB -0.051 29.652 29.700 0.004 0.000 0.743 25 E HN 0.385 nan 8.360 nan 0.000 0.453 26 S N 0.549 116.251 115.700 0.003 0.000 2.359 26 S HA -0.150 4.320 4.470 -0.001 0.000 0.224 26 S C 2.209 176.810 174.600 0.001 0.000 1.035 26 S CA 1.105 59.306 58.200 0.001 0.000 1.018 26 S CB -0.224 62.976 63.200 -0.000 0.000 0.876 26 S HN 0.073 nan 8.310 nan 0.000 0.448 27 V N 1.817 121.733 119.914 0.003 0.000 2.515 27 V HA -0.168 3.952 4.120 -0.001 0.000 0.250 27 V C 2.543 178.639 176.094 0.003 0.000 1.058 27 V CA 1.767 64.069 62.300 0.002 0.000 1.064 27 V CB -0.766 31.059 31.823 0.003 0.000 0.675 27 V HN 0.377 nan 8.190 nan 0.000 0.461 28 Q N 1.205 121.008 119.800 0.004 0.000 2.181 28 Q HA -0.132 4.207 4.340 -0.001 0.000 0.205 28 Q C 2.157 178.160 176.000 0.005 0.000 0.980 28 Q CA 2.135 57.941 55.803 0.004 0.000 0.862 28 Q CB -0.942 27.799 28.738 0.004 0.000 0.905 28 Q HN 0.555 nan 8.270 nan 0.000 0.429 29 G N 0.390 109.192 108.800 0.004 0.000 2.440 29 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.218 29 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.218 29 G C 1.473 176.377 174.900 0.006 0.000 1.154 29 G CA 0.866 45.969 45.100 0.004 0.000 0.767 29 G HN 0.375 nan 8.290 nan 0.000 0.552 30 N N 0.784 119.488 118.700 0.006 0.000 2.037 30 N HA -0.129 4.611 4.740 -0.001 0.000 0.196 30 N C 2.223 177.738 175.510 0.009 0.000 1.034 30 N CA 1.294 54.349 53.050 0.007 0.000 0.861 30 N CB -0.362 38.127 38.487 0.004 0.000 1.039 30 N HN 0.425 nan 8.380 nan 0.000 0.427 31 I N 0.602 121.176 120.570 0.008 0.000 2.394 31 I HA -0.220 3.949 4.170 -0.001 0.000 0.251 31 I C 2.076 178.199 176.117 0.009 0.000 1.136 31 I CA 0.789 62.093 61.300 0.008 0.000 1.425 31 I CB -0.154 37.850 38.000 0.006 0.000 1.079 31 I HN 0.130 nan 8.210 nan 0.000 0.425 32 Q N 0.342 120.148 119.800 0.009 0.000 2.083 32 Q HA -0.144 4.195 4.340 -0.001 0.000 0.198 32 Q C 2.231 178.239 176.000 0.013 0.000 0.969 32 Q CA 1.224 57.033 55.803 0.010 0.000 0.838 32 Q CB -0.326 28.417 28.738 0.008 0.000 0.900 32 Q HN 0.276 nan 8.270 nan 0.000 0.436 33 R N 1.027 121.536 120.500 0.016 0.000 2.276 33 R HA 0.021 4.361 4.340 -0.001 0.000 0.196 33 R C 2.064 178.381 176.300 0.028 0.000 0.961 33 R CA 0.944 57.057 56.100 0.022 0.000 1.024 33 R CB -0.242 30.072 30.300 0.023 0.000 0.940 33 R HN 0.259 nan 8.270 nan 0.000 0.480 34 S N -0.422 115.292 115.700 0.023 0.000 2.370 34 S HA -0.167 4.302 4.470 -0.001 0.000 0.226 34 S C 2.161 176.776 174.600 0.026 0.000 1.033 34 S CA 1.049 59.264 58.200 0.024 0.000 1.011 34 S CB -0.596 62.615 63.200 0.018 0.000 0.852 34 S HN 0.321 nan 8.310 nan 0.000 0.457 35 A N 2.515 125.348 122.820 0.022 0.000 1.883 35 A HA 0.158 4.477 4.320 -0.001 0.000 0.217 35 A C 2.608 180.207 177.584 0.025 0.000 1.186 35 A CA 2.205 54.255 52.037 0.021 0.000 0.624 35 A CB -1.631 17.379 19.000 0.016 0.000 0.822 35 A HN 0.938 nan 8.150 nan 0.000 0.444 36 A N 0.669 123.507 122.820 0.030 0.000 1.877 36 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 36 A C 2.260 179.876 177.584 0.052 0.000 1.186 36 A CA 1.940 54.000 52.037 0.038 0.000 0.620 36 A CB -0.553 18.471 19.000 0.041 0.000 0.822 36 A HN 0.734 nan 8.150 nan 0.000 0.443 37 R N -0.381 120.156 120.500 0.062 0.000 2.119 37 R HA 0.141 4.481 4.340 -0.001 0.000 0.222 37 R C 1.786 178.121 176.300 0.059 0.000 1.088 37 R CA 1.262 57.411 56.100 0.082 0.000 0.984 37 R CB -0.646 29.715 30.300 0.102 0.000 0.884 37 R HN 0.435 nan 8.270 nan 0.000 0.447 38 L N 1.283 122.531 121.223 0.041 0.000 2.141 38 L HA -0.063 4.276 4.340 -0.001 0.000 0.209 38 L C 2.751 179.636 176.870 0.026 0.000 1.094 38 L CA 1.451 56.311 54.840 0.032 0.000 0.763 38 L CB -0.501 41.574 42.059 0.026 0.000 0.908 38 L HN 0.402 nan 8.230 nan 0.000 0.437 39 E N 0.808 121.021 120.200 0.022 0.000 2.051 39 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 39 E C 2.243 178.841 176.600 -0.005 0.000 0.991 39 E CA 1.289 57.694 56.400 0.009 0.000 0.799 39 E CB 0.036 29.741 29.700 0.008 0.000 0.748 39 E HN 0.433 nan 8.360 nan 0.000 0.449 40 A N 1.339 124.164 122.820 0.009 0.000 1.902 40 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 40 A C 2.427 180.006 177.584 -0.009 0.000 1.181 40 A CA 1.956 53.985 52.037 -0.014 0.000 0.623 40 A CB -0.858 18.190 19.000 0.080 0.000 0.818 40 A HN 0.436 nan 8.150 nan 0.000 0.443 41 A N -0.496 122.343 122.820 0.032 0.000 1.883 41 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 41 A C 2.026 179.628 177.584 0.030 0.000 1.186 41 A CA 1.959 54.020 52.037 0.041 0.000 0.624 41 A CB -0.576 18.453 19.000 0.047 0.000 0.822 41 A HN 0.655 nan 8.150 nan 0.000 0.444 42 E N -0.485 119.727 120.200 0.020 0.000 2.047 42 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 42 E C 1.902 178.506 176.600 0.007 0.000 0.987 42 E CA 1.209 57.621 56.400 0.020 0.000 0.799 42 E CB 0.018 29.727 29.700 0.015 0.000 0.752 42 E HN 0.313 nan 8.360 nan 0.000 0.449 43 K N 0.456 120.840 120.400 -0.028 0.000 2.057 43 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 43 K C 2.162 178.731 176.600 -0.053 0.000 1.049 43 K CA 0.659 56.911 56.287 -0.058 0.000 0.931 43 K CB -0.586 31.844 32.500 -0.117 0.000 0.714 43 K HN 0.189 nan 8.250 nan 0.000 0.440 44 L N 1.044 122.234 121.223 -0.055 0.000 2.093 44 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 44 L C 2.161 179.098 176.870 0.112 0.000 1.085 44 L CA 1.742 56.588 54.840 0.010 0.000 0.755 44 L CB -0.815 41.270 42.059 0.043 0.000 0.904 44 L HN 0.142 nan 8.230 nan 0.000 0.435 45 A N -0.437 122.441 122.820 0.096 0.000 1.908 45 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 45 A C 2.430 180.143 177.584 0.214 0.000 1.181 45 A CA 1.917 54.044 52.037 0.150 0.000 0.627 45 A CB -1.130 17.927 19.000 0.095 0.000 0.818 45 A HN 0.553 nan 8.150 nan 0.000 0.445 46 A N -1.169 121.714 122.820 0.106 0.000 1.929 46 A HA 0.254 4.573 4.320 -0.001 0.000 0.216 46 A C 2.098 179.696 177.584 0.024 0.000 1.176 46 A CA 1.668 53.741 52.037 0.061 0.000 0.628 46 A CB -0.758 18.256 19.000 0.025 0.000 0.816 46 A HN 0.857 nan 8.150 nan 0.000 0.444 47 G N -1.385 107.433 108.800 0.031 0.000 3.277 47 G HA2 0.148 4.108 3.960 -0.001 0.000 0.243 47 G HA3 0.148 4.108 3.960 -0.001 0.000 0.243 47 G C 1.090 175.992 174.900 0.004 0.000 1.107 47 G CA 0.619 45.715 45.100 -0.007 0.000 0.771 47 G HN 0.810 nan 8.290 nan 0.000 0.544 48 H N 0.148 119.248 119.070 0.050 0.000 2.387 48 H HA -0.024 4.531 4.556 -0.001 0.000 0.299 48 H C 2.359 177.740 175.328 0.089 0.000 1.099 48 H CA 1.285 57.381 56.048 0.080 0.000 1.315 48 H CB -0.551 29.256 29.762 0.075 0.000 1.380 48 H HN 0.209 nan 8.280 nan 0.000 0.513 49 A N 1.919 124.465 122.820 -0.456 0.000 1.902 49 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 49 A C 2.805 180.379 177.584 -0.018 0.000 1.181 49 A CA 2.105 54.026 52.037 -0.192 0.000 0.623 49 A CB -1.087 17.753 19.000 -0.268 0.000 0.818 49 A HN 0.646 nan 8.150 nan 0.000 0.443 50 A N -0.754 122.052 122.820 -0.024 0.000 1.930 50 A HA 0.080 4.399 4.320 -0.001 0.000 0.217 50 A C 2.214 179.854 177.584 0.094 0.000 1.175 50 A CA 1.597 53.654 52.037 0.034 0.000 0.627 50 A CB -0.794 18.217 19.000 0.018 0.000 0.815 50 A HN 0.360 nan 8.150 nan 0.000 0.443 51 V N -0.372 119.610 119.914 0.114 0.000 2.295 51 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 51 V C 2.571 178.783 176.094 0.195 0.000 1.049 51 V CA 1.980 64.387 62.300 0.178 0.000 1.024 51 V CB -0.755 31.194 31.823 0.210 0.000 0.648 51 V HN 0.363 nan 8.190 nan 0.000 0.447 52 V N 0.044 120.072 119.914 0.191 0.000 2.343 52 V HA -0.309 3.811 4.120 -0.001 0.000 0.247 52 V C 2.420 178.631 176.094 0.194 0.000 1.051 52 V CA 2.465 64.880 62.300 0.191 0.000 1.036 52 V CB -0.672 31.285 31.823 0.224 0.000 0.654 52 V HN 0.577 nan 8.190 nan 0.000 0.451 53 K N 0.039 120.567 120.400 0.214 0.000 2.057 53 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 53 K C 2.142 178.855 176.600 0.189 0.000 1.049 53 K CA 1.758 58.209 56.287 0.274 0.000 0.931 53 K CB -0.164 32.434 32.500 0.162 0.000 0.714 53 K HN 0.536 nan 8.250 nan 0.000 0.440 54 E N -0.066 120.209 120.200 0.124 0.000 2.058 54 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 54 E C 2.000 178.539 176.600 -0.102 0.000 0.997 54 E CA 1.235 57.671 56.400 0.060 0.000 0.801 54 E CB -0.157 29.667 29.700 0.206 0.000 0.746 54 E HN 0.472 nan 8.360 nan 0.000 0.450 55 A N 1.085 123.893 122.820 -0.020 0.000 1.898 55 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 55 A C 2.438 179.819 177.584 -0.339 0.000 1.181 55 A CA 1.728 53.685 52.037 -0.134 0.000 0.620 55 A CB -1.033 17.962 19.000 -0.008 0.000 0.819 55 A HN 0.362 nan 8.150 nan 0.000 0.442 56 G N -0.287 108.263 108.800 -0.417 0.000 2.402 56 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 56 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 56 G C 1.111 175.748 174.900 -0.437 0.000 1.162 56 G CA 1.206 45.767 45.100 -0.897 0.000 0.777 56 G HN 0.436 nan 8.290 nan 0.000 0.539 57 D N 0.225 120.579 120.400 -0.076 0.000 2.123 57 D HA -0.098 4.541 4.640 -0.001 0.000 0.196 57 D C 2.722 178.953 176.300 -0.115 0.000 0.992 57 D CA 0.632 54.667 54.000 0.058 0.000 0.833 57 D CB -0.451 40.378 40.800 0.049 0.000 0.954 57 D HN 0.181 nan 8.370 nan 0.000 0.455 58 V N 0.376 120.106 119.914 -0.308 0.000 2.343 58 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 58 V C 2.608 178.489 176.094 -0.355 0.000 1.051 58 V CA 0.963 63.020 62.300 -0.405 0.000 1.036 58 V CB -0.362 31.028 31.823 -0.722 0.000 0.654 58 V HN 0.067 nan 8.190 nan 0.000 0.451 59 V N -0.472 119.178 119.914 -0.439 0.000 2.252 59 V HA -0.290 3.830 4.120 -0.001 0.000 0.249 59 V C 2.138 177.925 176.094 -0.512 0.000 1.056 59 V CA 2.457 64.429 62.300 -0.547 0.000 1.022 59 V CB -0.713 30.591 31.823 -0.865 0.000 0.641 59 V HN 0.507 nan 8.190 nan 0.000 0.445 60 F N -0.168 119.683 119.950 -0.165 0.000 2.512 60 F HA 0.051 4.578 4.527 -0.001 0.000 0.296 60 F C 2.257 178.002 175.800 -0.092 0.000 1.110 60 F CA 1.112 59.049 58.000 -0.105 0.000 1.446 60 F CB -0.407 38.552 39.000 -0.068 0.000 1.092 60 F HN 0.030 nan 8.300 nan 0.000 0.554 61 K N 0.864 121.270 120.400 0.010 0.000 2.097 61 K HA -0.181 4.138 4.320 -0.001 0.000 0.205 61 K C 2.241 178.770 176.600 -0.118 0.000 1.050 61 K CA 1.180 57.439 56.287 -0.046 0.000 0.938 61 K CB -0.025 32.426 32.500 -0.082 0.000 0.718 61 K HN 0.134 nan 8.250 nan 0.000 0.442 62 K N -0.625 119.631 120.400 -0.240 0.000 2.103 62 K HA -0.108 4.212 4.320 -0.001 0.000 0.204 62 K C -0.089 176.229 176.600 -0.471 0.000 1.052 62 K CA 1.056 57.082 56.287 -0.436 0.000 0.945 62 K CB 0.211 32.301 32.500 -0.682 0.000 0.722 62 K HN 0.066 nan 8.250 nan 0.000 0.443 63 Y N 0.409 120.675 120.300 -0.056 0.000 2.562 63 Y HA 0.263 4.813 4.550 -0.001 0.000 0.363 63 Y C -2.087 173.783 175.900 -0.050 0.000 0.991 63 Y CA -2.700 55.397 58.100 -0.007 0.000 1.121 63 Y CB 1.279 39.664 38.460 -0.126 0.000 1.159 63 Y HN 0.136 nan 8.280 nan 0.000 0.651 64 P HA -0.214 nan 4.420 nan 0.000 0.225 64 P C 1.370 178.738 177.300 0.113 0.000 1.148 64 P CA 1.213 64.389 63.100 0.127 0.000 0.779 64 P CB -0.103 31.657 31.700 0.099 0.000 0.780 65 Y N -0.295 120.080 120.300 0.124 0.000 2.384 65 Y HA -0.100 4.449 4.550 -0.001 0.000 0.289 65 Y C 2.015 177.969 175.900 0.090 0.000 1.152 65 Y CA 0.636 58.789 58.100 0.088 0.000 1.258 65 Y CB -1.812 36.691 38.460 0.072 0.000 0.979 65 Y HN -0.217 nan 8.280 nan 0.000 0.549 66 L N 0.699 121.528 121.223 -0.657 0.000 2.187 66 L HA -0.174 4.166 4.340 -0.001 0.000 0.213 66 L C 2.170 178.994 176.870 -0.076 0.000 1.100 66 L CA 1.513 56.107 54.840 -0.410 0.000 0.765 66 L CB -0.483 41.446 42.059 -0.217 0.000 0.904 66 L HN 0.252 nan 8.230 nan 0.000 0.437 67 K N -0.357 120.028 120.400 -0.025 0.000 2.459 67 K HA 0.024 4.343 4.320 -0.001 0.000 0.193 67 K C 0.954 177.545 176.600 -0.014 0.000 1.030 67 K CA 0.388 56.651 56.287 -0.041 0.000 1.026 67 K CB -0.075 32.387 32.500 -0.063 0.000 0.809 67 K HN 0.419 nan 8.250 nan 0.000 0.504 68 T N -1.083 113.484 114.554 0.022 0.000 2.849 68 T HA 0.443 4.792 4.350 -0.001 0.000 0.284 68 T C 0.335 175.059 174.700 0.039 0.000 1.004 68 T CA -0.956 61.169 62.100 0.042 0.000 1.021 68 T CB 1.473 70.391 68.868 0.084 0.000 1.013 68 T HN 0.103 nan 8.240 nan 0.000 0.527 69 A N 0.481 123.322 122.820 0.034 0.000 2.546 69 A HA 0.506 4.826 4.320 -0.001 0.000 0.243 69 A C 1.644 179.252 177.584 0.039 0.000 1.063 69 A CA 0.203 52.257 52.037 0.028 0.000 0.757 69 A CB -1.424 17.589 19.000 0.022 0.000 0.991 69 A HN 2.351 nan 8.150 nan 0.000 0.503 70 G N 1.366 110.187 108.800 0.034 0.000 2.176 70 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.253 70 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.253 70 G C 0.001 174.933 174.900 0.053 0.000 0.979 70 G CA 0.457 45.581 45.100 0.041 0.000 0.641 70 G HN 0.805 nan 8.290 nan 0.000 0.530 71 E N -0.892 119.338 120.200 0.050 0.000 2.303 71 E HA 0.733 5.083 4.350 -0.001 0.000 0.254 71 E C 1.330 177.943 176.600 0.020 0.000 0.979 71 E CA -0.200 56.229 56.400 0.049 0.000 0.843 71 E CB 0.890 30.621 29.700 0.052 0.000 1.245 71 E HN 0.484 nan 8.360 nan 0.000 0.413 72 A N 0.237 123.059 122.820 0.003 0.000 2.121 72 A HA 0.017 4.336 4.320 -0.001 0.000 0.218 72 A C 1.388 178.998 177.584 0.044 0.000 1.154 72 A CA 1.573 53.619 52.037 0.015 0.000 0.679 72 A CB -0.377 18.614 19.000 -0.014 0.000 0.795 72 A HN 0.474 nan 8.150 nan 0.000 0.458 73 G N 0.041 108.868 108.800 0.046 0.000 3.805 73 G HA2 0.281 4.240 3.960 -0.001 0.000 0.290 73 G HA3 0.281 4.240 3.960 -0.001 0.000 0.290 73 G C 0.324 175.184 174.900 -0.067 0.000 1.077 73 G CA 0.700 45.811 45.100 0.018 0.000 0.852 73 G HN 0.510 nan 8.290 nan 0.000 0.531 74 D N 0.349 120.731 120.400 -0.031 0.000 2.340 74 D HA 0.031 4.670 4.640 -0.001 0.000 0.220 74 D C 0.977 177.254 176.300 -0.039 0.000 1.039 74 D CA 0.257 54.238 54.000 -0.032 0.000 0.866 74 D CB 0.114 40.911 40.800 -0.006 0.000 0.913 74 D HN 0.252 nan 8.370 nan 0.000 0.523 75 S N -2.058 113.614 115.700 -0.048 0.000 2.595 75 S HA 0.666 5.136 4.470 -0.001 0.000 0.281 75 S C 1.033 175.588 174.600 -0.074 0.000 1.117 75 S CA -0.349 57.821 58.200 -0.050 0.000 0.873 75 S CB 1.744 64.928 63.200 -0.027 0.000 1.108 75 S HN 0.013 nan 8.310 nan 0.000 0.477 76 A N 1.232 124.007 122.820 -0.076 0.000 1.908 76 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 76 A C 1.877 179.420 177.584 -0.069 0.000 1.181 76 A CA 1.856 53.838 52.037 -0.091 0.000 0.627 76 A CB -1.160 17.791 19.000 -0.081 0.000 0.818 76 A HN 0.946 nan 8.150 nan 0.000 0.445 77 E N -0.408 119.768 120.200 -0.040 0.000 2.110 77 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 77 E C 2.049 178.651 176.600 0.003 0.000 0.988 77 E CA 1.334 57.724 56.400 -0.017 0.000 0.804 77 E CB -0.108 29.588 29.700 -0.006 0.000 0.745 77 E HN 0.616 nan 8.360 nan 0.000 0.458 78 K N 0.274 120.674 120.400 0.000 0.000 2.062 78 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 78 K C 2.167 178.796 176.600 0.049 0.000 1.051 78 K CA 0.751 57.054 56.287 0.027 0.000 0.941 78 K CB 0.014 32.526 32.500 0.020 0.000 0.719 78 K HN -0.056 nan 8.250 nan 0.000 0.440 79 V N 1.658 121.562 119.914 -0.016 0.000 2.287 79 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 79 V C 2.348 178.535 176.094 0.155 0.000 1.053 79 V CA 2.186 64.472 62.300 -0.023 0.000 1.027 79 V CB -0.730 30.917 31.823 -0.295 0.000 0.646 79 V HN 0.380 nan 8.190 nan 0.000 0.447 80 A N -0.692 122.155 122.820 0.045 0.000 1.972 80 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 80 A C 2.292 179.948 177.584 0.120 0.000 1.169 80 A CA 1.880 53.947 52.037 0.049 0.000 0.635 80 A CB -0.426 18.560 19.000 -0.024 0.000 0.810 80 A HN 0.556 nan 8.150 nan 0.000 0.446 81 K N -1.042 119.422 120.400 0.107 0.000 2.148 81 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 81 K C 2.116 178.799 176.600 0.138 0.000 1.050 81 K CA 1.094 57.448 56.287 0.111 0.000 0.942 81 K CB -0.514 32.047 32.500 0.102 0.000 0.724 81 K HN 0.595 nan 8.250 nan 0.000 0.446 82 C N 0.570 119.966 119.300 0.160 0.000 2.413 82 C HA -0.172 4.287 4.460 -0.001 0.000 0.277 82 C C 2.437 177.464 174.990 0.063 0.000 1.228 82 C CA 0.870 59.936 59.018 0.079 0.000 1.731 82 C CB -0.916 26.911 27.740 0.145 0.000 2.042 82 C HN 0.462 nan 8.230 nan 0.000 0.468 83 Y N 0.585 120.919 120.300 0.057 0.000 2.181 83 Y HA -0.157 4.393 4.550 -0.001 0.000 0.288 83 Y C 2.807 178.720 175.900 0.022 0.000 1.146 83 Y CA 2.058 60.184 58.100 0.043 0.000 1.164 83 Y CB -0.539 37.948 38.460 0.045 0.000 0.982 83 Y HN 0.323 nan 8.280 nan 0.000 0.515 84 R N 0.727 121.318 120.500 0.152 0.000 2.096 84 R HA -0.218 4.121 4.340 -0.001 0.000 0.240 84 R C 1.370 177.607 176.300 -0.106 0.000 1.139 84 R CA 2.316 58.395 56.100 -0.033 0.000 0.952 84 R CB -0.381 29.883 30.300 -0.059 0.000 0.854 84 R HN 0.292 nan 8.270 nan 0.000 0.436 85 D N 0.398 120.855 120.400 0.095 0.000 2.117 85 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 85 D C 1.948 178.505 176.300 0.428 0.000 0.987 85 D CA 1.236 55.418 54.000 0.303 0.000 0.829 85 D CB -0.181 40.900 40.800 0.469 0.000 0.961 85 D HN 0.334 nan 8.370 nan 0.000 0.460 86 I N 0.760 121.510 120.570 0.299 0.000 2.208 86 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 86 I C 2.128 178.450 176.117 0.341 0.000 1.097 86 I CA 1.083 62.578 61.300 0.324 0.000 1.363 86 I CB -0.135 37.897 38.000 0.053 0.000 1.051 86 I HN -0.062 nan 8.210 nan 0.000 0.413 87 D N 0.255 120.776 120.400 0.203 0.000 2.117 87 D HA -0.218 4.421 4.640 -0.001 0.000 0.197 87 D C 2.152 178.537 176.300 0.141 0.000 0.987 87 D CA 1.519 55.610 54.000 0.152 0.000 0.829 87 D CB -0.113 40.730 40.800 0.073 0.000 0.961 87 D HN 0.311 nan 8.370 nan 0.000 0.460 88 H N -0.607 118.532 119.070 0.114 0.000 2.289 88 H HA -0.173 4.382 4.556 -0.001 0.000 0.296 88 H C 2.117 177.445 175.328 0.000 0.000 1.091 88 H CA 1.396 57.450 56.048 0.010 0.000 1.274 88 H CB -0.846 28.886 29.762 -0.049 0.000 1.364 88 H HN 0.343 nan 8.280 nan 0.000 0.490 89 Y N -0.071 120.414 120.300 0.308 0.000 2.181 89 Y HA -0.197 4.353 4.550 -0.001 0.000 0.288 89 Y C 2.715 178.685 175.900 0.118 0.000 1.146 89 Y CA 0.977 59.207 58.100 0.216 0.000 1.164 89 Y CB -0.208 38.455 38.460 0.338 0.000 0.982 89 Y HN 0.101 nan 8.280 nan 0.000 0.515 90 M N -0.569 119.225 119.600 0.323 0.000 2.175 90 M HA -0.173 4.306 4.480 -0.001 0.000 0.264 90 M C 2.225 178.552 176.300 0.045 0.000 1.063 90 M CA 1.395 56.824 55.300 0.216 0.000 1.119 90 M CB -1.179 31.578 32.600 0.262 0.000 1.377 90 M HN 0.201 nan 8.290 nan 0.000 0.415 91 R N 0.465 120.931 120.500 -0.057 0.000 2.081 91 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 91 R C 2.155 178.090 176.300 -0.609 0.000 1.131 91 R CA 1.133 57.028 56.100 -0.341 0.000 0.960 91 R CB -0.178 29.935 30.300 -0.312 0.000 0.856 91 R HN 0.328 nan 8.270 nan 0.000 0.436 92 L N 0.210 121.264 121.223 -0.282 0.000 2.141 92 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 92 L C 2.318 179.135 176.870 -0.089 0.000 1.094 92 L CA 1.053 55.816 54.840 -0.128 0.000 0.763 92 L CB -0.320 41.782 42.059 0.072 0.000 0.908 92 L HN 0.259 nan 8.230 nan 0.000 0.437 93 I N -0.024 120.512 120.570 -0.056 0.000 2.252 93 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 93 I C 2.543 178.603 176.117 -0.096 0.000 1.102 93 I CA 1.245 62.501 61.300 -0.073 0.000 1.385 93 I CB -0.520 37.508 38.000 0.045 0.000 1.064 93 I HN 0.426 nan 8.210 nan 0.000 0.414 94 N N 0.954 119.614 118.700 -0.067 0.000 2.061 94 N HA -0.264 4.476 4.740 -0.001 0.000 0.193 94 N C 2.083 177.623 175.510 0.051 0.000 1.030 94 N CA 1.899 54.934 53.050 -0.025 0.000 0.856 94 N CB -0.101 38.345 38.487 -0.069 0.000 1.023 94 N HN 0.245 nan 8.380 nan 0.000 0.424 95 Y N 1.282 121.558 120.300 -0.041 0.000 2.181 95 Y HA -0.102 4.447 4.550 -0.001 0.000 0.288 95 Y C 3.005 178.799 175.900 -0.176 0.000 1.146 95 Y CA 0.184 58.245 58.100 -0.065 0.000 1.164 95 Y CB -1.286 37.168 38.460 -0.010 0.000 0.982 95 Y HN 0.210 nan 8.280 nan 0.000 0.515 96 C N -0.128 119.084 119.300 -0.146 0.000 2.429 96 C HA -0.166 4.293 4.460 -0.001 0.000 0.277 96 C C 2.906 177.612 174.990 -0.474 0.000 1.262 96 C CA 0.687 59.432 59.018 -0.456 0.000 1.733 96 C CB -1.498 25.674 27.740 -0.946 0.000 2.010 96 C HN 0.482 nan 8.230 nan 0.000 0.483 97 L N 0.201 121.199 121.223 -0.375 0.000 2.083 97 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 97 L C 2.538 179.385 176.870 -0.038 0.000 1.083 97 L CA 1.110 55.865 54.840 -0.141 0.000 0.752 97 L CB -0.572 41.474 42.059 -0.022 0.000 0.899 97 L HN 0.218 nan 8.230 nan 0.000 0.433 98 V N -1.171 118.732 119.914 -0.019 0.000 2.323 98 V HA -0.196 3.924 4.120 -0.001 0.000 0.244 98 V C 2.287 178.372 176.094 -0.017 0.000 1.041 98 V CA 1.285 63.589 62.300 0.007 0.000 1.025 98 V CB 0.027 31.876 31.823 0.044 0.000 0.656 98 V HN 0.170 nan 8.190 nan 0.000 0.451 99 V N 0.165 120.051 119.914 -0.046 0.000 2.548 99 V HA 0.119 4.239 4.120 -0.001 0.000 0.249 99 V C 1.792 177.862 176.094 -0.039 0.000 1.055 99 V CA 1.581 63.846 62.300 -0.058 0.000 1.065 99 V CB -0.593 31.172 31.823 -0.098 0.000 0.681 99 V HN 0.808 nan 8.190 nan 0.000 0.462 100 G N -0.446 108.337 108.800 -0.029 0.000 2.171 100 G HA2 0.017 3.976 3.960 -0.001 0.000 0.238 100 G HA3 0.017 3.976 3.960 -0.001 0.000 0.238 100 G C 0.270 175.197 174.900 0.045 0.000 1.039 100 G CA 0.243 45.360 45.100 0.028 0.000 0.759 100 G HN 1.223 nan 8.290 nan 0.000 0.501 101 G N -2.322 106.490 108.800 0.020 0.000 2.559 101 G HA2 0.720 4.679 3.960 -0.001 0.000 0.291 101 G HA3 0.720 4.679 3.960 -0.001 0.000 0.291 101 G C 0.579 175.465 174.900 -0.023 0.000 1.424 101 G CA 0.776 45.886 45.100 0.017 0.000 0.786 101 G HN 1.244 nan 8.290 nan 0.000 0.485 102 T N -2.094 112.421 114.554 -0.065 0.000 3.148 102 T HA 0.195 4.544 4.350 -0.001 0.000 0.253 102 T C 2.300 176.923 174.700 -0.128 0.000 1.134 102 T CA 1.524 63.532 62.100 -0.152 0.000 1.051 102 T CB 0.107 68.679 68.868 -0.493 0.000 0.959 102 T HN 1.089 nan 8.240 nan 0.000 0.525 103 G N 3.002 111.712 108.800 -0.150 0.000 2.599 103 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 103 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 103 G C -0.556 174.144 174.900 -0.333 0.000 1.193 103 G CA 1.012 45.989 45.100 -0.206 0.000 0.778 103 G HN 0.467 nan 8.290 nan 0.000 0.589 104 P HA -0.054 nan 4.420 nan 0.000 0.215 104 P C 2.141 179.314 177.300 -0.213 0.000 1.153 104 P CA 0.732 63.516 63.100 -0.527 0.000 0.853 104 P CB -0.139 31.423 31.700 -0.229 0.000 0.788 105 L N -0.640 120.552 121.223 -0.053 0.000 2.017 105 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 105 L C 2.104 179.036 176.870 0.104 0.000 1.073 105 L CA 1.602 56.501 54.840 0.099 0.000 0.745 105 L CB -0.960 41.225 42.059 0.210 0.000 0.894 105 L HN -0.032 nan 8.230 nan 0.000 0.432 106 D N -0.046 120.396 120.400 0.070 0.000 2.092 106 D HA -0.208 4.431 4.640 -0.001 0.000 0.193 106 D C 2.098 178.404 176.300 0.010 0.000 0.994 106 D CA 1.498 55.540 54.000 0.070 0.000 0.828 106 D CB -0.070 40.756 40.800 0.042 0.000 0.963 106 D HN 0.433 nan 8.370 nan 0.000 0.450 107 E N -1.034 119.107 120.200 -0.099 0.000 2.122 107 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 107 E C 1.786 178.489 176.600 0.172 0.000 0.977 107 E CA 0.447 56.810 56.400 -0.062 0.000 0.820 107 E CB 0.113 29.654 29.700 -0.265 0.000 0.770 107 E HN 0.365 nan 8.360 nan 0.000 0.462 108 W N -0.673 120.627 121.300 -0.001 0.000 2.993 108 W HA 0.327 4.986 4.660 -0.001 0.000 0.290 108 W C 1.793 178.263 176.519 -0.082 0.000 1.203 108 W CA 0.407 57.731 57.345 -0.036 0.000 1.582 108 W CB -0.108 29.343 29.460 -0.015 0.000 1.033 108 W HN 0.063 nan 8.180 nan 0.000 0.594 109 G N -0.498 108.389 108.800 0.145 0.000 2.780 109 G HA2 0.082 4.041 3.960 -0.001 0.000 0.198 109 G HA3 0.082 4.041 3.960 -0.001 0.000 0.198 109 G C 1.364 176.326 174.900 0.103 0.000 1.067 109 G CA 0.204 45.322 45.100 0.029 0.000 0.765 109 G HN 0.033 nan 8.290 nan 0.000 0.581 110 I N 0.832 121.468 120.570 0.111 0.000 2.556 110 I HA 0.121 4.291 4.170 -0.001 0.000 0.251 110 I C 1.520 177.630 176.117 -0.012 0.000 1.105 110 I CA 0.198 61.535 61.300 0.060 0.000 1.436 110 I CB 0.157 38.189 38.000 0.053 0.000 1.139 110 I HN 0.104 nan 8.210 nan 0.000 0.438 111 S N 0.918 116.622 115.700 0.007 0.000 2.546 111 S HA 0.218 4.687 4.470 -0.001 0.000 0.290 111 S C 1.150 175.724 174.600 -0.042 0.000 1.262 111 S CA 0.702 58.895 58.200 -0.011 0.000 1.083 111 S CB 0.006 63.215 63.200 0.016 0.000 0.859 111 S HN 0.720 nan 8.310 nan 0.000 0.495 112 G N 3.655 112.413 108.800 -0.069 0.000 2.205 112 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.261 112 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.261 112 G C 1.065 175.847 174.900 -0.196 0.000 0.980 112 G CA 0.562 45.603 45.100 -0.098 0.000 0.632 112 G HN 1.388 nan 8.290 nan 0.000 0.533 113 A N 0.433 123.084 122.820 -0.282 0.000 1.877 113 A HA 0.045 4.364 4.320 -0.001 0.000 0.216 113 A C 2.320 179.464 177.584 -0.733 0.000 1.186 113 A CA 2.117 53.763 52.037 -0.652 0.000 0.620 113 A CB -0.481 18.186 19.000 -0.555 0.000 0.822 113 A HN 0.555 nan 8.150 nan 0.000 0.443 114 R N -0.358 119.936 120.500 -0.344 0.000 2.105 114 R HA -0.173 4.166 4.340 -0.001 0.000 0.239 114 R C 2.038 178.274 176.300 -0.107 0.000 1.135 114 R CA 1.736 57.734 56.100 -0.171 0.000 0.967 114 R CB -0.362 29.888 30.300 -0.084 0.000 0.861 114 R HN 0.630 nan 8.270 nan 0.000 0.442 115 E N 0.192 120.324 120.200 -0.113 0.000 2.072 115 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 115 E C 2.072 178.651 176.600 -0.034 0.000 0.985 115 E CA 1.020 57.387 56.400 -0.055 0.000 0.801 115 E CB -0.138 29.533 29.700 -0.049 0.000 0.750 115 E HN 0.034 nan 8.360 nan 0.000 0.452 116 V N 0.589 120.448 119.914 -0.091 0.000 2.295 116 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 116 V C 1.901 178.102 176.094 0.178 0.000 1.049 116 V CA 1.695 63.996 62.300 0.002 0.000 1.024 116 V CB -0.605 31.186 31.823 -0.054 0.000 0.648 116 V HN 0.276 nan 8.190 nan 0.000 0.447 117 Y N 0.496 120.815 120.300 0.031 0.000 2.242 117 Y HA -0.107 4.443 4.550 -0.001 0.000 0.291 117 Y C 2.615 178.545 175.900 0.051 0.000 1.137 117 Y CA 1.241 59.371 58.100 0.051 0.000 1.181 117 Y CB -0.979 37.496 38.460 0.024 0.000 0.989 117 Y HN 0.219 nan 8.280 nan 0.000 0.527 118 R N 0.658 121.264 120.500 0.176 0.000 2.073 118 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 118 R C 2.341 178.696 176.300 0.092 0.000 1.134 118 R CA 1.493 57.657 56.100 0.106 0.000 0.952 118 R CB -0.421 29.915 30.300 0.060 0.000 0.850 118 R HN 0.222 nan 8.270 nan 0.000 0.433 119 A N 0.995 123.867 122.820 0.086 0.000 1.933 119 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 119 A C 1.956 179.590 177.584 0.083 0.000 1.175 119 A CA 1.139 53.219 52.037 0.071 0.000 0.628 119 A CB -0.239 18.797 19.000 0.059 0.000 0.814 119 A HN 0.394 nan 8.150 nan 0.000 0.444 120 L N -1.168 120.125 121.223 0.117 0.000 2.700 120 L HA 0.147 4.487 4.340 -0.001 0.000 0.234 120 L C 0.600 177.532 176.870 0.103 0.000 1.156 120 L CA 0.137 55.045 54.840 0.113 0.000 0.946 120 L CB -0.389 41.757 42.059 0.145 0.000 1.216 120 L HN 0.511 nan 8.230 nan 0.000 0.493 121 N N 1.603 120.362 118.700 0.100 0.000 2.738 121 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 121 N C -0.818 174.738 175.510 0.077 0.000 1.047 121 N CA 0.553 53.653 53.050 0.083 0.000 0.707 121 N CB -1.233 37.295 38.487 0.068 0.000 0.937 121 N HN 0.348 nan 8.380 nan 0.000 0.545 122 L N 0.601 121.884 121.223 0.100 0.000 2.283 122 L HA 0.480 4.819 4.340 -0.001 0.000 0.281 122 L C -1.890 175.024 176.870 0.074 0.000 1.033 122 L CA -1.821 53.056 54.840 0.062 0.000 0.848 122 L CB 1.081 43.164 42.059 0.040 0.000 1.226 122 L HN 0.021 nan 8.230 nan 0.000 0.429 123 P HA 0.065 nan 4.420 nan 0.000 0.271 123 P C 1.024 178.357 177.300 0.055 0.000 1.226 123 P CA -0.245 62.862 63.100 0.011 0.000 0.765 123 P CB 0.850 32.512 31.700 -0.064 0.000 0.835 124 T N 0.415 115.034 114.554 0.108 0.000 2.881 124 T HA -0.175 4.174 4.350 -0.001 0.000 0.270 124 T C 1.738 176.507 174.700 0.115 0.000 1.068 124 T CA 1.093 63.297 62.100 0.172 0.000 1.131 124 T CB -0.794 68.159 68.868 0.142 0.000 0.871 124 T HN 0.315 nan 8.240 nan 0.000 0.479 125 A N 1.855 124.683 122.820 0.013 0.000 1.978 125 A HA 0.245 4.565 4.320 -0.001 0.000 0.220 125 A C 2.797 180.376 177.584 -0.008 0.000 1.170 125 A CA 1.820 53.855 52.037 -0.003 0.000 0.636 125 A CB -1.331 17.624 19.000 -0.075 0.000 0.810 125 A HN 0.740 nan 8.150 nan 0.000 0.448 126 A N -1.226 121.499 122.820 -0.159 0.000 1.877 126 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 126 A C 2.077 179.458 177.584 -0.337 0.000 1.186 126 A CA 1.549 53.438 52.037 -0.248 0.000 0.620 126 A CB -0.800 17.927 19.000 -0.454 0.000 0.822 126 A HN 0.585 nan 8.150 nan 0.000 0.443 127 Y N -0.171 119.963 120.300 -0.277 0.000 2.145 127 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 127 Y C 2.632 178.279 175.900 -0.421 0.000 1.145 127 Y CA 1.487 59.342 58.100 -0.409 0.000 1.148 127 Y CB -0.615 37.727 38.460 -0.197 0.000 0.981 127 Y HN 0.089 nan 8.280 nan 0.000 0.507 128 V N -0.040 119.901 119.914 0.045 0.000 2.332 128 V HA -0.379 3.740 4.120 -0.001 0.000 0.248 128 V C 2.529 178.627 176.094 0.007 0.000 1.055 128 V CA 1.753 64.108 62.300 0.092 0.000 1.038 128 V CB -1.460 30.425 31.823 0.104 0.000 0.651 128 V HN 0.491 nan 8.190 nan 0.000 0.450 129 A N 0.149 122.953 122.820 -0.026 0.000 1.892 129 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 129 A C 2.469 179.985 177.584 -0.113 0.000 1.188 129 A CA 2.479 54.490 52.037 -0.043 0.000 0.631 129 A CB -0.963 18.017 19.000 -0.034 0.000 0.822 129 A HN 0.616 nan 8.150 nan 0.000 0.447 130 A N -1.054 121.580 122.820 -0.309 0.000 1.908 130 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 130 A C 1.921 179.376 177.584 -0.216 0.000 1.181 130 A CA 1.847 53.653 52.037 -0.385 0.000 0.627 130 A CB -0.747 17.832 19.000 -0.702 0.000 0.818 130 A HN 0.493 nan 8.150 nan 0.000 0.445 131 F N -0.244 119.712 119.950 0.009 0.000 2.234 131 F HA -0.031 4.495 4.527 -0.001 0.000 0.296 131 F C 2.647 178.439 175.800 -0.013 0.000 1.089 131 F CA 1.043 59.035 58.000 -0.014 0.000 1.343 131 F CB -1.031 37.934 39.000 -0.059 0.000 1.040 131 F HN 0.259 nan 8.300 nan 0.000 0.498 132 Q N -0.811 119.081 119.800 0.154 0.000 2.050 132 Q HA -0.260 4.080 4.340 -0.001 0.000 0.202 132 Q C 2.145 178.189 176.000 0.074 0.000 0.980 132 Q CA 2.062 57.918 55.803 0.089 0.000 0.840 132 Q CB -0.665 28.115 28.738 0.071 0.000 0.898 132 Q HN 0.536 nan 8.270 nan 0.000 0.424 133 Y N 1.391 121.687 120.300 -0.007 0.000 2.128 133 Y HA -0.262 4.288 4.550 -0.001 0.000 0.284 133 Y C 2.315 178.235 175.900 0.035 0.000 1.154 133 Y CA 2.029 60.125 58.100 -0.006 0.000 1.149 133 Y CB -0.498 37.935 38.460 -0.044 0.000 0.976 133 Y HN -0.008 nan 8.280 nan 0.000 0.505 134 T N 1.252 115.844 114.554 0.065 0.000 2.684 134 T HA -0.251 4.098 4.350 -0.001 0.000 0.267 134 T C 1.966 176.664 174.700 -0.004 0.000 1.036 134 T CA 1.779 63.915 62.100 0.060 0.000 1.148 134 T CB -0.421 68.580 68.868 0.222 0.000 0.863 134 T HN 0.353 nan 8.240 nan 0.000 0.436 135 R N 0.960 121.434 120.500 -0.043 0.000 2.096 135 R HA -0.163 4.177 4.340 -0.001 0.000 0.240 135 R C 1.437 177.717 176.300 -0.034 0.000 1.139 135 R CA 2.058 58.113 56.100 -0.075 0.000 0.952 135 R CB -0.259 29.996 30.300 -0.074 0.000 0.854 135 R HN 0.314 nan 8.270 nan 0.000 0.436 136 D N -0.760 119.586 120.400 -0.090 0.000 2.348 136 D HA -0.060 4.579 4.640 -0.001 0.000 0.211 136 D C 1.774 177.981 176.300 -0.155 0.000 0.998 136 D CA 0.442 54.385 54.000 -0.096 0.000 0.873 136 D CB 0.001 40.751 40.800 -0.083 0.000 0.925 136 D HN 0.135 nan 8.370 nan 0.000 0.524 137 R N 1.757 122.087 120.500 -0.283 0.000 2.075 137 R HA 0.117 4.456 4.340 -0.001 0.000 0.226 137 R C 0.567 176.813 176.300 -0.090 0.000 1.114 137 R CA 0.702 56.621 56.100 -0.301 0.000 0.972 137 R CB -0.615 29.326 30.300 -0.598 0.000 0.869 137 R HN -0.029 nan 8.270 nan 0.000 0.437 138 A N 0.403 123.228 122.820 0.009 0.000 2.483 138 A HA 0.360 4.679 4.320 -0.001 0.000 0.238 138 A C 0.269 177.878 177.584 0.042 0.000 1.070 138 A CA 0.247 52.327 52.037 0.071 0.000 0.770 138 A CB -0.385 18.760 19.000 0.242 0.000 1.008 138 A HN 0.721 nan 8.150 nan 0.000 0.497 139 C N -0.386 118.927 119.300 0.022 0.000 3.239 139 C HA 0.917 5.376 4.460 -0.001 0.000 0.317 139 C C -0.065 174.931 174.990 0.010 0.000 1.310 139 C CA -0.231 58.798 59.018 0.018 0.000 1.371 139 C CB 0.966 28.710 27.740 0.007 0.000 1.714 139 C HN 1.772 nan 8.230 nan 0.000 0.473 140 A N 2.003 124.831 122.820 0.013 0.000 2.340 140 A HA 0.927 5.247 4.320 -0.001 0.000 0.331 140 A C -1.385 176.202 177.584 0.005 0.000 1.140 140 A CA -1.050 50.992 52.037 0.008 0.000 0.801 140 A CB 0.773 19.781 19.000 0.014 0.000 1.234 140 A HN 0.913 nan 8.150 nan 0.000 0.469 141 P HA 0.044 nan 4.420 nan 0.000 0.249 141 P C 1.101 178.397 177.300 -0.006 0.000 1.229 141 P CA -0.100 62.999 63.100 -0.001 0.000 0.788 141 P CB 0.190 31.890 31.700 0.000 0.000 1.072 142 R N 1.288 121.785 120.500 -0.006 0.000 2.094 142 R HA -0.156 4.184 4.340 -0.001 0.000 0.239 142 R C 1.097 177.387 176.300 -0.017 0.000 1.137 142 R CA 2.188 58.282 56.100 -0.008 0.000 0.943 142 R CB -0.214 30.082 30.300 -0.005 0.000 0.850 142 R HN 0.099 nan 8.270 nan 0.000 0.433 143 D N -0.469 119.915 120.400 -0.027 0.000 2.301 143 D HA 0.085 4.725 4.640 -0.001 0.000 0.206 143 D C 0.861 177.120 176.300 -0.067 0.000 0.979 143 D CA 1.002 54.971 54.000 -0.051 0.000 0.874 143 D CB 0.480 41.240 40.800 -0.068 0.000 0.968 143 D HN 0.371 nan 8.370 nan 0.000 0.510 144 M N -2.523 117.048 119.600 -0.048 0.000 3.118 144 M HA 0.442 4.921 4.480 -0.001 0.000 0.276 144 M C -0.547 175.743 176.300 -0.017 0.000 1.099 144 M CA -1.018 54.256 55.300 -0.043 0.000 0.802 144 M CB 1.256 33.812 32.600 -0.073 0.000 1.618 144 M HN -0.194 nan 8.290 nan 0.000 0.535 145 G N 0.333 109.129 108.800 -0.007 0.000 2.634 145 G HA2 0.500 4.459 3.960 -0.001 0.000 0.255 145 G HA3 0.500 4.459 3.960 -0.001 0.000 0.255 145 G C -2.327 172.582 174.900 0.015 0.000 1.205 145 G CA -1.182 43.921 45.100 0.005 0.000 0.884 145 G HN 0.561 nan 8.290 nan 0.000 0.549 146 P HA -0.133 nan 4.420 nan 0.000 0.215 146 P C 1.840 179.160 177.300 0.033 0.000 1.153 146 P CA 1.096 64.211 63.100 0.024 0.000 0.853 146 P CB 0.254 31.964 31.700 0.018 0.000 0.788 147 Q N -0.935 118.883 119.800 0.030 0.000 2.123 147 Q HA 0.010 4.349 4.340 -0.001 0.000 0.199 147 Q C 2.259 178.291 176.000 0.053 0.000 0.966 147 Q CA 1.530 57.354 55.803 0.036 0.000 0.845 147 Q CB -1.232 27.523 28.738 0.028 0.000 0.907 147 Q HN 0.162 nan 8.270 nan 0.000 0.439 148 A N 1.000 123.849 122.820 0.049 0.000 1.908 148 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 148 A C 2.131 179.779 177.584 0.106 0.000 1.181 148 A CA 1.472 53.547 52.037 0.063 0.000 0.627 148 A CB -0.707 18.308 19.000 0.025 0.000 0.818 148 A HN 0.333 nan 8.150 nan 0.000 0.445 149 L N -0.232 121.047 121.223 0.093 0.000 2.046 149 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 149 L C 2.500 179.470 176.870 0.167 0.000 1.077 149 L CA 2.757 57.688 54.840 0.152 0.000 0.747 149 L CB -1.093 41.026 42.059 0.101 0.000 0.896 149 L HN 0.392 nan 8.230 nan 0.000 0.432 150 T N -0.498 114.116 114.554 0.100 0.000 2.720 150 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 150 T C 1.752 176.497 174.700 0.074 0.000 1.037 150 T CA 1.592 63.732 62.100 0.066 0.000 1.144 150 T CB -0.198 68.692 68.868 0.036 0.000 0.864 150 T HN 0.380 nan 8.240 nan 0.000 0.444 151 E N 0.414 120.685 120.200 0.117 0.000 2.031 151 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 151 E C 1.940 178.704 176.600 0.272 0.000 0.994 151 E CA 0.818 57.316 56.400 0.163 0.000 0.800 151 E CB -0.505 29.310 29.700 0.192 0.000 0.752 151 E HN 0.483 nan 8.360 nan 0.000 0.447 152 F N 2.254 122.276 119.950 0.121 0.000 2.091 152 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 152 F C 2.345 178.212 175.800 0.113 0.000 1.103 152 F CA 1.697 59.775 58.000 0.130 0.000 1.228 152 F CB -0.149 38.901 39.000 0.082 0.000 0.984 152 F HN -0.123 nan 8.300 nan 0.000 0.477 153 R N -0.021 120.496 120.500 0.029 0.000 2.115 153 R HA -0.116 4.223 4.340 -0.001 0.000 0.230 153 R C 2.575 178.810 176.300 -0.107 0.000 1.111 153 R CA 1.377 57.409 56.100 -0.113 0.000 0.976 153 R CB -0.655 29.635 30.300 -0.016 0.000 0.870 153 R HN 0.489 nan 8.270 nan 0.000 0.445 154 S N 0.081 115.724 115.700 -0.094 0.000 2.368 154 S HA -0.183 4.287 4.470 -0.001 0.000 0.225 154 S C 1.812 176.252 174.600 -0.267 0.000 1.030 154 S CA 0.984 59.063 58.200 -0.203 0.000 0.999 154 S CB -0.492 62.524 63.200 -0.306 0.000 0.844 154 S HN 0.313 nan 8.310 nan 0.000 0.459 155 Y N 1.647 121.914 120.300 -0.055 0.000 2.314 155 Y HA 0.262 4.812 4.550 -0.001 0.000 0.293 155 Y C 2.279 178.125 175.900 -0.091 0.000 1.129 155 Y CA 0.446 58.519 58.100 -0.045 0.000 1.201 155 Y CB -0.468 37.958 38.460 -0.056 0.000 0.999 155 Y HN 0.203 nan 8.280 nan 0.000 0.541 156 L N -0.450 120.719 121.223 -0.089 0.000 2.046 156 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 156 L C 1.992 178.788 176.870 -0.123 0.000 1.077 156 L CA 1.373 56.096 54.840 -0.196 0.000 0.747 156 L CB -0.404 41.488 42.059 -0.277 0.000 0.896 156 L HN 0.166 nan 8.230 nan 0.000 0.432 157 D N -1.082 119.271 120.400 -0.077 0.000 2.144 157 D HA -0.228 4.411 4.640 -0.001 0.000 0.200 157 D C 1.916 178.199 176.300 -0.027 0.000 0.978 157 D CA 1.149 55.121 54.000 -0.046 0.000 0.833 157 D CB -0.062 40.713 40.800 -0.042 0.000 0.961 157 D HN 0.286 nan 8.370 nan 0.000 0.470 158 Y N 1.727 121.949 120.300 -0.130 0.000 2.128 158 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 158 Y C 2.265 178.109 175.900 -0.093 0.000 1.154 158 Y CA 1.264 59.302 58.100 -0.102 0.000 1.149 158 Y CB -0.376 38.033 38.460 -0.086 0.000 0.976 158 Y HN -0.211 nan 8.280 nan 0.000 0.505 159 V N 0.324 120.179 119.914 -0.098 0.000 2.358 159 V HA -0.321 3.799 4.120 -0.001 0.000 0.246 159 V C 2.399 178.362 176.094 -0.219 0.000 1.047 159 V CA 2.072 64.216 62.300 -0.259 0.000 1.035 159 V CB -0.714 30.771 31.823 -0.562 0.000 0.658 159 V HN 0.434 nan 8.190 nan 0.000 0.452 160 I N 0.562 121.049 120.570 -0.137 0.000 2.151 160 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 160 I C 2.410 178.492 176.117 -0.057 0.000 1.080 160 I CA 1.685 62.974 61.300 -0.020 0.000 1.339 160 I CB -0.524 37.488 38.000 0.020 0.000 1.039 160 I HN 0.379 nan 8.210 nan 0.000 0.409 161 N N 0.833 119.466 118.700 -0.112 0.000 2.244 161 N HA -0.093 4.647 4.740 -0.001 0.000 0.183 161 N C 1.850 177.260 175.510 -0.166 0.000 1.016 161 N CA 1.440 54.414 53.050 -0.126 0.000 0.866 161 N CB -0.142 38.260 38.487 -0.141 0.000 0.980 161 N HN 0.358 nan 8.380 nan 0.000 0.430 162 A N 0.698 123.371 122.820 -0.246 0.000 2.014 162 A HA 0.036 4.356 4.320 -0.001 0.000 0.218 162 A C 2.013 179.529 177.584 -0.114 0.000 1.163 162 A CA 0.681 52.582 52.037 -0.227 0.000 0.652 162 A CB -0.268 18.552 19.000 -0.301 0.000 0.808 162 A HN 0.195 nan 8.150 nan 0.000 0.449 163 L N -0.420 120.760 121.223 -0.071 0.000 2.628 163 L HA 0.167 4.506 4.340 -0.001 0.000 0.229 163 L C 0.337 177.212 176.870 0.008 0.000 1.137 163 L CA -0.218 54.620 54.840 -0.004 0.000 0.909 163 L CB 0.172 42.262 42.059 0.051 0.000 1.137 163 L HN 0.183 nan 8.230 nan 0.000 0.470 164 S N 0.000 115.689 115.700 -0.018 0.000 2.498 164 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 164 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 164 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 164 S HN 0.000 nan 8.310 nan 0.000 0.517