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 3h35_1_C DATA FIRST_RESID 34 DATA SEQUENCE EQSVPQAQTX LVERHLASLT GDEARLLAAL SDGSAFALLT LYSGSRFSRG DATA SEQUENCE EVLYRYSNAG RAAGIQCNDF IALYLNHLFA QGLVIASDFT ESLRTDYELC DATA SEQUENCE EGDSDFRKAQ AELQIHLPKL SIRRETLRIS PLGRQLWTLX TT 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.601 176.600 0.001 0.000 1.382 34 E CA 0.000 56.401 56.400 0.001 0.000 0.976 34 E CB 0.000 29.701 29.700 0.001 0.000 0.812 35 Q N 2.440 122.241 119.800 0.002 0.000 2.300 35 Q HA 0.102 4.442 4.340 -0.001 0.000 0.280 35 Q C -0.016 175.985 176.000 0.002 0.000 1.033 35 Q CA 0.158 55.963 55.803 0.002 0.000 0.903 35 Q CB 0.697 29.437 28.738 0.004 0.000 1.195 35 Q HN 0.121 nan 8.270 nan 0.000 0.386 36 S N 1.646 117.346 115.700 0.001 0.000 2.669 36 S HA 0.176 4.645 4.470 -0.001 0.000 0.270 36 S C 1.040 175.642 174.600 0.002 0.000 1.225 36 S CA -0.786 57.415 58.200 0.001 0.000 0.991 36 S CB 1.222 64.422 63.200 -0.000 0.000 0.987 36 S HN 0.516 nan 8.310 nan 0.000 0.552 37 V N 1.785 121.700 119.914 0.002 0.000 2.307 37 V HA -0.021 4.099 4.120 -0.001 0.000 0.245 37 V C -0.755 175.340 176.094 0.001 0.000 1.045 37 V CA 1.546 63.847 62.300 0.002 0.000 1.024 37 V CB -1.894 29.930 31.823 0.002 0.000 0.651 37 V HN 0.718 nan 8.190 nan 0.000 0.449 38 P HA -0.167 nan 4.420 nan 0.000 0.216 38 P C 1.740 179.039 177.300 -0.002 0.000 1.150 38 P CA 1.349 64.447 63.100 -0.003 0.000 0.837 38 P CB -0.041 31.656 31.700 -0.005 0.000 0.786 39 Q N -0.847 118.953 119.800 -0.001 0.000 2.167 39 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 39 Q C 2.202 178.205 176.000 0.004 0.000 0.970 39 Q CA 1.500 57.303 55.803 0.000 0.000 0.855 39 Q CB -0.659 28.079 28.738 -0.000 0.000 0.911 39 Q HN 0.178 nan 8.270 nan 0.000 0.438 40 A N 0.997 123.821 122.820 0.007 0.000 1.877 40 A HA -0.289 4.030 4.320 -0.001 0.000 0.216 40 A C 2.028 179.622 177.584 0.017 0.000 1.186 40 A CA 1.662 53.706 52.037 0.013 0.000 0.620 40 A CB -0.663 18.345 19.000 0.013 0.000 0.822 40 A HN 0.398 nan 8.150 nan 0.000 0.443 41 Q N -0.369 119.437 119.800 0.011 0.000 2.077 41 Q HA -0.121 4.219 4.340 -0.001 0.000 0.206 41 Q C 0.770 176.776 176.000 0.011 0.000 0.989 41 Q CA 1.671 57.480 55.803 0.010 0.000 0.853 41 Q CB -0.392 28.347 28.738 0.001 0.000 0.907 41 Q HN 0.581 nan 8.270 nan 0.000 0.418 45 V N 1.014 120.984 119.914 0.093 0.000 2.295 45 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 45 V C 2.327 178.461 176.094 0.067 0.000 1.049 45 V CA 2.609 64.951 62.300 0.069 0.000 1.024 45 V CB -0.256 31.571 31.823 0.008 0.000 0.648 45 V HN 0.488 nan 8.190 nan 0.000 0.447 46 E N 1.154 121.376 120.200 0.038 0.000 2.051 46 E HA -0.254 4.096 4.350 -0.001 0.000 0.192 46 E C 2.336 178.945 176.600 0.015 0.000 0.991 46 E CA 1.850 58.261 56.400 0.018 0.000 0.799 46 E CB -0.337 29.365 29.700 0.003 0.000 0.748 46 E HN 0.678 nan 8.360 nan 0.000 0.449 47 R N -1.305 119.189 120.500 -0.011 0.000 2.115 47 R HA -0.101 4.239 4.340 -0.001 0.000 0.230 47 R C 1.639 177.846 176.300 -0.156 0.000 1.111 47 R CA 1.855 57.895 56.100 -0.101 0.000 0.976 47 R CB -0.547 29.649 30.300 -0.173 0.000 0.870 47 R HN 0.320 nan 8.270 nan 0.000 0.445 48 H N -0.338 118.742 119.070 0.016 0.000 2.465 48 H HA 0.229 4.785 4.556 -0.001 0.000 0.289 48 H C 1.490 176.836 175.328 0.030 0.000 1.022 48 H CA 1.205 57.258 56.048 0.008 0.000 1.340 48 H CB 0.480 30.241 29.762 -0.002 0.000 1.437 48 H HN 0.085 nan 8.280 nan 0.000 0.539 49 L N -0.994 120.316 121.223 0.146 0.000 2.749 49 L HA 0.340 4.680 4.340 -0.001 0.000 0.242 49 L C 2.175 179.092 176.870 0.078 0.000 1.103 49 L CA 0.433 55.339 54.840 0.111 0.000 0.906 49 L CB 0.228 42.333 42.059 0.077 0.000 1.228 49 L HN 0.188 nan 8.230 nan 0.000 0.517 50 A N 0.511 123.365 122.820 0.055 0.000 2.015 50 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 50 A C 2.181 179.781 177.584 0.026 0.000 1.163 50 A CA 1.735 53.788 52.037 0.026 0.000 0.646 50 A CB -0.368 18.639 19.000 0.011 0.000 0.806 50 A HN 0.431 nan 8.150 nan 0.000 0.448 51 S N -0.598 115.133 115.700 0.052 0.000 2.660 51 S HA 0.416 4.885 4.470 -0.001 0.000 0.227 51 S C 0.238 174.824 174.600 -0.024 0.000 0.948 51 S CA -0.542 57.661 58.200 0.006 0.000 0.948 51 S CB -0.685 62.510 63.200 -0.009 0.000 0.779 51 S HN 0.337 nan 8.310 nan 0.000 0.487 52 L N 3.268 124.506 121.223 0.026 0.000 2.416 52 L HA 0.246 4.586 4.340 -0.001 0.000 0.272 52 L C 1.244 178.080 176.870 -0.056 0.000 1.161 52 L CA -0.479 54.362 54.840 0.002 0.000 0.845 52 L CB 0.416 42.499 42.059 0.039 0.000 1.119 52 L HN 0.325 nan 8.230 nan 0.000 0.464 53 T N -0.359 114.129 114.554 -0.110 0.000 2.748 53 T HA 0.096 4.446 4.350 -0.001 0.000 0.304 53 T C 1.437 176.070 174.700 -0.111 0.000 1.041 53 T CA -0.215 61.822 62.100 -0.106 0.000 1.033 53 T CB 1.111 69.904 68.868 -0.125 0.000 0.995 53 T HN 0.724 nan 8.240 nan 0.000 0.536 54 G N 0.561 109.320 108.800 -0.067 0.000 2.476 54 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 54 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 54 G C 1.190 176.033 174.900 -0.095 0.000 1.164 54 G CA 0.927 45.996 45.100 -0.052 0.000 0.768 54 G HN 0.800 nan 8.290 nan 0.000 0.560 55 D N 0.505 120.812 120.400 -0.155 0.000 2.123 55 D HA -0.063 4.577 4.640 -0.001 0.000 0.196 55 D C 2.471 178.568 176.300 -0.339 0.000 0.992 55 D CA 1.099 54.960 54.000 -0.232 0.000 0.833 55 D CB -0.225 40.420 40.800 -0.257 0.000 0.954 55 D HN 0.490 nan 8.370 nan 0.000 0.455 56 E N 0.270 120.194 120.200 -0.460 0.000 2.072 56 E HA -0.034 4.316 4.350 -0.001 0.000 0.190 56 E C 2.105 178.631 176.600 -0.123 0.000 0.982 56 E CA 0.832 57.035 56.400 -0.328 0.000 0.803 56 E CB -0.012 29.522 29.700 -0.277 0.000 0.755 56 E HN 0.181 nan 8.360 nan 0.000 0.453 57 A N 1.326 124.103 122.820 -0.070 0.000 1.902 57 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 57 A C 2.044 179.655 177.584 0.045 0.000 1.181 57 A CA 1.305 53.361 52.037 0.033 0.000 0.623 57 A CB -0.329 18.690 19.000 0.031 0.000 0.818 57 A HN 0.062 nan 8.150 nan 0.000 0.443 58 R N -1.268 119.222 120.500 -0.017 0.000 2.066 58 R HA -0.077 4.263 4.340 -0.001 0.000 0.232 58 R C 2.167 178.437 176.300 -0.050 0.000 1.131 58 R CA 1.368 57.459 56.100 -0.016 0.000 0.955 58 R CB -0.568 29.710 30.300 -0.036 0.000 0.851 58 R HN 0.500 nan 8.270 nan 0.000 0.432 59 L N 1.095 122.256 121.223 -0.104 0.000 2.012 59 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 59 L C 2.045 178.860 176.870 -0.092 0.000 1.073 59 L CA 1.606 56.365 54.840 -0.136 0.000 0.748 59 L CB -0.619 41.334 42.059 -0.178 0.000 0.891 59 L HN 0.116 nan 8.230 nan 0.000 0.431 60 L N -0.145 121.030 121.223 -0.079 0.000 2.083 60 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 60 L C 2.523 179.205 176.870 -0.314 0.000 1.083 60 L CA 1.957 56.725 54.840 -0.120 0.000 0.752 60 L CB -1.082 40.976 42.059 -0.001 0.000 0.899 60 L HN 0.334 nan 8.230 nan 0.000 0.433 61 A N -0.521 122.182 122.820 -0.196 0.000 1.883 61 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 61 A C 2.468 179.903 177.584 -0.249 0.000 1.186 61 A CA 1.985 53.855 52.037 -0.278 0.000 0.624 61 A CB -1.206 17.860 19.000 0.110 0.000 0.822 61 A HN 0.548 nan 8.150 nan 0.000 0.444 62 A N -0.269 122.493 122.820 -0.096 0.000 1.877 62 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 62 A C 2.167 179.723 177.584 -0.048 0.000 1.186 62 A CA 1.581 53.615 52.037 -0.005 0.000 0.620 62 A CB -0.682 18.408 19.000 0.150 0.000 0.822 62 A HN 0.486 nan 8.150 nan 0.000 0.443 63 L N 0.548 121.734 121.223 -0.062 0.000 2.131 63 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 63 L C 2.923 179.638 176.870 -0.257 0.000 1.092 63 L CA 1.527 56.301 54.840 -0.110 0.000 0.759 63 L CB -0.482 41.523 42.059 -0.089 0.000 0.903 63 L HN 0.620 nan 8.230 nan 0.000 0.435 64 S N -1.406 114.018 115.700 -0.460 0.000 2.453 64 S HA -0.144 4.326 4.470 -0.001 0.000 0.231 64 S C 1.400 175.764 174.600 -0.394 0.000 1.005 64 S CA 0.938 58.759 58.200 -0.630 0.000 0.949 64 S CB -0.320 62.005 63.200 -1.460 0.000 0.774 64 S HN 0.375 nan 8.310 nan 0.000 0.510 65 D N 1.457 121.692 120.400 -0.275 0.000 2.371 65 D HA 0.188 4.827 4.640 -0.001 0.000 0.221 65 D C 1.579 177.796 176.300 -0.139 0.000 0.986 65 D CA 1.053 54.957 54.000 -0.160 0.000 0.899 65 D CB -0.223 40.514 40.800 -0.105 0.000 0.902 65 D HN 0.669 nan 8.370 nan 0.000 0.530 66 G N 0.004 108.707 108.800 -0.161 0.000 2.179 66 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.220 66 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.220 66 G C 0.447 175.243 174.900 -0.173 0.000 0.990 66 G CA 0.104 45.117 45.100 -0.145 0.000 0.646 66 G HN 0.296 nan 8.290 nan 0.000 0.517 67 S N 0.502 116.082 115.700 -0.199 0.000 2.572 67 S HA 0.653 5.123 4.470 -0.001 0.000 0.279 67 S C 0.556 174.894 174.600 -0.438 0.000 1.341 67 S CA 0.529 58.526 58.200 -0.339 0.000 1.043 67 S CB 1.588 64.580 63.200 -0.347 0.000 0.887 67 S HN 1.639 nan 8.310 nan 0.000 0.516 68 A N 1.839 124.277 122.820 -0.636 0.000 2.413 68 A HA 0.895 5.215 4.320 -0.001 0.000 0.307 68 A C -1.213 175.833 177.584 -0.897 0.000 1.087 68 A CA -0.643 51.078 52.037 -0.527 0.000 0.750 68 A CB 0.756 19.595 19.000 -0.269 0.000 1.296 68 A HN 0.603 nan 8.150 nan 0.000 0.423 69 F N -0.141 119.760 119.950 -0.083 0.000 2.629 69 F HA 0.682 5.208 4.527 -0.001 0.000 0.316 69 F C 0.701 176.435 175.800 -0.110 0.000 1.081 69 F CA -0.445 57.491 58.000 -0.105 0.000 0.954 69 F CB 1.890 40.836 39.000 -0.090 0.000 1.337 69 F HN 0.751 nan 8.300 nan 0.000 0.474 70 A N 1.606 124.428 122.820 0.003 0.000 2.477 70 A HA 0.533 4.853 4.320 -0.001 0.000 0.246 70 A C -1.172 176.454 177.584 0.070 0.000 1.078 70 A CA 0.003 51.946 52.037 -0.158 0.000 0.770 70 A CB 0.220 18.962 19.000 -0.430 0.000 1.011 70 A HN 0.638 nan 8.150 nan 0.000 0.494 71 L N 2.490 123.849 121.223 0.228 0.000 2.410 71 L HA 0.668 5.007 4.340 -0.001 0.000 0.270 71 L C -1.433 175.607 176.870 0.283 0.000 0.983 71 L CA -0.482 54.495 54.840 0.228 0.000 0.822 71 L CB 1.890 44.090 42.059 0.235 0.000 1.285 71 L HN 0.577 nan 8.230 nan 0.000 0.409 72 L N 4.011 125.356 121.223 0.203 0.000 2.319 72 L HA 0.692 5.032 4.340 -0.001 0.000 0.281 72 L C -0.496 176.507 176.870 0.221 0.000 1.005 72 L CA 0.207 55.141 54.840 0.156 0.000 0.828 72 L CB 1.840 43.837 42.059 -0.103 0.000 1.227 72 L HN 0.681 nan 8.230 nan 0.000 0.415 73 T N 5.225 119.897 114.554 0.196 0.000 2.807 73 T HA 0.598 4.948 4.350 -0.001 0.000 0.279 73 T C -0.316 174.433 174.700 0.082 0.000 0.993 73 T CA -0.443 61.698 62.100 0.069 0.000 0.970 73 T CB 1.184 69.974 68.868 -0.130 0.000 0.950 73 T HN 0.274 nan 8.240 nan 0.000 0.441 74 L N 3.542 124.781 121.223 0.027 0.000 2.282 74 L HA 0.530 4.870 4.340 -0.001 0.000 0.288 74 L C -1.001 175.766 176.870 -0.172 0.000 1.033 74 L CA -0.844 54.017 54.840 0.035 0.000 0.807 74 L CB 0.659 42.754 42.059 0.059 0.000 1.209 74 L HN 0.630 nan 8.230 nan 0.000 0.423 75 Y N 0.053 120.384 120.300 0.053 0.000 2.468 75 Y HA 0.132 4.681 4.550 -0.001 0.000 0.342 75 Y C 1.311 177.223 175.900 0.021 0.000 1.021 75 Y CA -0.431 57.686 58.100 0.029 0.000 1.079 75 Y CB 2.211 40.679 38.460 0.014 0.000 1.226 75 Y HN 0.659 nan 8.280 nan 0.000 0.460 76 S N -0.108 115.702 115.700 0.183 0.000 2.428 76 S HA 0.115 4.584 4.470 -0.001 0.000 0.230 76 S C 0.846 175.505 174.600 0.098 0.000 1.014 76 S CA 0.678 58.942 58.200 0.107 0.000 0.957 76 S CB -0.319 62.931 63.200 0.084 0.000 0.784 76 S HN 0.809 nan 8.310 nan 0.000 0.499 77 G N 1.032 109.900 108.800 0.114 0.000 3.016 77 G HA2 0.554 4.513 3.960 -0.001 0.000 0.270 77 G HA3 0.554 4.513 3.960 -0.001 0.000 0.270 77 G C -0.339 174.592 174.900 0.052 0.000 1.352 77 G CA -0.262 44.880 45.100 0.070 0.000 1.060 77 G HN 0.503 nan 8.290 nan 0.000 0.538 78 S N -1.365 114.355 115.700 0.032 0.000 2.624 78 S HA 0.132 4.602 4.470 -0.001 0.000 0.263 78 S C 1.746 176.305 174.600 -0.068 0.000 1.287 78 S CA 0.362 58.568 58.200 0.010 0.000 0.990 78 S CB 1.126 64.363 63.200 0.062 0.000 0.950 78 S HN 0.939 nan 8.310 nan 0.000 0.561 79 R N -0.314 120.086 120.500 -0.167 0.000 2.159 79 R HA -0.077 4.262 4.340 -0.001 0.000 0.237 79 R C 0.999 177.036 176.300 -0.437 0.000 1.131 79 R CA 1.721 57.602 56.100 -0.365 0.000 0.982 79 R CB -0.750 29.230 30.300 -0.533 0.000 0.868 79 R HN 0.616 nan 8.270 nan 0.000 0.453 80 F N 0.176 120.093 119.950 -0.056 0.000 2.776 80 F HA 0.247 4.773 4.527 -0.001 0.000 0.300 80 F C 0.683 176.455 175.800 -0.047 0.000 1.116 80 F CA 0.084 58.055 58.000 -0.049 0.000 1.375 80 F CB 0.702 39.682 39.000 -0.033 0.000 1.109 80 F HN -0.027 nan 8.300 nan 0.000 0.585 81 S N -0.022 115.722 115.700 0.073 0.000 2.564 81 S HA 0.251 4.721 4.470 -0.001 0.000 0.141 81 S C 1.046 175.643 174.600 -0.005 0.000 1.474 81 S CA -0.549 57.674 58.200 0.038 0.000 1.236 81 S CB -0.042 63.197 63.200 0.065 0.000 1.481 81 S HN -0.001 nan 8.310 nan 0.000 0.397 82 R N 1.349 121.800 120.500 -0.081 0.000 2.152 82 R HA 0.075 4.415 4.340 -0.001 0.000 0.232 82 R C 1.863 178.192 176.300 0.048 0.000 1.117 82 R CA 1.215 57.237 56.100 -0.129 0.000 0.981 82 R CB -0.892 29.104 30.300 -0.508 0.000 0.870 82 R HN 0.849 nan 8.270 nan 0.000 0.451 83 G N 1.139 109.971 108.800 0.053 0.000 2.543 83 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.286 83 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.286 83 G C -0.524 174.471 174.900 0.160 0.000 1.153 83 G CA 0.359 45.516 45.100 0.095 0.000 0.968 83 G HN 0.389 nan 8.290 nan 0.000 0.544 84 E N -0.548 119.748 120.200 0.160 0.000 2.202 84 E HA 0.540 4.890 4.350 -0.001 0.000 0.272 84 E C -0.142 176.521 176.600 0.106 0.000 0.951 84 E CA -0.871 55.607 56.400 0.130 0.000 0.813 84 E CB 2.418 32.159 29.700 0.068 0.000 1.151 84 E HN 0.420 nan 8.360 nan 0.000 0.398 85 V N 4.140 124.047 119.914 -0.011 0.000 2.485 85 V HA -0.040 4.079 4.120 -0.001 0.000 0.287 85 V C 0.888 176.907 176.094 -0.126 0.000 1.022 85 V CA 0.667 62.819 62.300 -0.246 0.000 1.067 85 V CB 0.188 31.840 31.823 -0.285 0.000 0.967 85 V HN 0.674 nan 8.190 nan 0.000 0.479 86 L N 4.820 125.975 121.223 -0.114 0.000 2.575 86 L HA 0.403 4.743 4.340 -0.001 0.000 0.228 86 L C -0.077 176.859 176.870 0.110 0.000 1.075 86 L CA 0.277 55.118 54.840 0.002 0.000 0.867 86 L CB 0.299 42.365 42.059 0.012 0.000 1.097 86 L HN 0.643 nan 8.230 nan 0.000 0.485 87 Y N -0.007 120.227 120.300 -0.109 0.000 2.527 87 Y HA 0.405 4.955 4.550 -0.000 0.000 0.328 87 Y C -1.372 174.527 175.900 -0.001 0.000 1.216 87 Y CA -1.292 56.791 58.100 -0.027 0.000 1.152 87 Y CB 1.165 39.618 38.460 -0.010 0.000 1.342 87 Y HN -0.149 nan 8.280 nan 0.000 0.465 88 R N 3.807 124.139 120.500 -0.280 0.000 2.686 88 R HA 0.513 4.853 4.340 -0.001 0.000 0.283 88 R C -2.231 174.015 176.300 -0.089 0.000 0.978 88 R CA -1.186 54.854 56.100 -0.100 0.000 0.897 88 R CB 3.083 33.300 30.300 -0.137 0.000 1.192 88 R HN 0.682 nan 8.270 nan 0.000 0.457 89 Y N 0.102 120.410 120.300 0.014 0.000 2.504 89 Y HA 0.464 5.014 4.550 -0.000 0.000 0.344 89 Y C -1.147 174.769 175.900 0.027 0.000 1.023 89 Y CA -0.383 57.744 58.100 0.046 0.000 1.020 89 Y CB 2.492 41.105 38.460 0.256 0.000 1.282 89 Y HN 0.598 nan 8.280 nan 0.000 0.454 90 S N 2.911 118.188 115.700 -0.704 0.000 2.546 90 S HA 0.280 4.749 4.470 -0.001 0.000 0.274 90 S C -0.651 173.600 174.600 -0.582 0.000 1.121 90 S CA -0.767 57.193 58.200 -0.400 0.000 0.887 90 S CB 0.728 63.809 63.200 -0.198 0.000 1.094 90 S HN 0.825 nan 8.310 nan 0.000 0.474 91 N N 3.023 121.593 118.700 -0.217 0.000 2.313 91 N HA 0.155 4.895 4.740 -0.001 0.000 0.207 91 N C 1.394 176.822 175.510 -0.137 0.000 1.141 91 N CA 0.500 53.478 53.050 -0.121 0.000 0.830 91 N CB -0.293 38.208 38.487 0.024 0.000 1.008 91 N HN 0.566 nan 8.380 nan 0.000 0.481 92 A N 0.889 123.576 122.820 -0.221 0.000 1.929 92 A HA -0.026 4.293 4.320 -0.001 0.000 0.221 92 A C 1.727 179.140 177.584 -0.284 0.000 1.211 92 A CA 2.180 53.990 52.037 -0.378 0.000 0.657 92 A CB -1.557 17.017 19.000 -0.710 0.000 0.827 92 A HN 0.804 nan 8.150 nan 0.000 0.462 93 G N -1.537 107.139 108.800 -0.208 0.000 2.614 93 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.303 93 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.303 93 G C 0.892 175.725 174.900 -0.111 0.000 1.270 93 G CA 0.902 45.931 45.100 -0.118 0.000 0.988 93 G HN 0.679 nan 8.290 nan 0.000 0.551 94 R N 0.337 120.801 120.500 -0.060 0.000 2.096 94 R HA 0.057 4.397 4.340 -0.001 0.000 0.235 94 R C 3.179 179.456 176.300 -0.038 0.000 1.127 94 R CA 1.867 57.944 56.100 -0.040 0.000 0.968 94 R CB -0.642 29.648 30.300 -0.016 0.000 0.861 94 R HN 0.721 nan 8.270 nan 0.000 0.440 95 A N 1.258 124.065 122.820 -0.021 0.000 2.024 95 A HA -0.085 4.234 4.320 -0.001 0.000 0.220 95 A C 2.101 179.698 177.584 0.021 0.000 1.164 95 A CA 1.760 53.826 52.037 0.048 0.000 0.643 95 A CB -0.285 18.806 19.000 0.153 0.000 0.806 95 A HN 0.398 nan 8.150 nan 0.000 0.451 96 A N -2.330 120.362 122.820 -0.213 0.000 2.348 96 A HA 0.462 4.782 4.320 -0.001 0.000 0.224 96 A C 1.593 179.061 177.584 -0.192 0.000 1.227 96 A CA 1.004 52.818 52.037 -0.373 0.000 0.885 96 A CB -0.598 17.841 19.000 -0.935 0.000 0.933 96 A HN 1.846 nan 8.150 nan 0.000 0.506 97 G N -0.302 108.430 108.800 -0.112 0.000 2.136 97 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.242 97 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.242 97 G C -0.087 174.775 174.900 -0.064 0.000 0.989 97 G CA 0.120 45.179 45.100 -0.068 0.000 0.682 97 G HN 0.327 nan 8.290 nan 0.000 0.522 98 I N 1.309 121.834 120.570 -0.075 0.000 2.363 98 I HA 0.183 4.353 4.170 -0.001 0.000 0.292 98 I C 1.529 177.650 176.117 0.007 0.000 1.075 98 I CA -0.024 61.265 61.300 -0.018 0.000 1.333 98 I CB 0.678 38.674 38.000 -0.007 0.000 1.415 98 I HN 0.292 nan 8.210 nan 0.000 0.502 99 Q N 3.668 123.489 119.800 0.035 0.000 2.049 99 Q HA -0.038 4.302 4.340 -0.001 0.000 0.198 99 Q C 0.356 176.375 176.000 0.031 0.000 0.971 99 Q CA 1.309 57.133 55.803 0.034 0.000 0.833 99 Q CB 0.154 28.922 28.738 0.050 0.000 0.896 99 Q HN 0.658 nan 8.270 nan 0.000 0.434 100 C N 1.790 121.139 119.300 0.082 0.000 2.185 100 C HA 0.170 4.630 4.460 -0.001 0.000 0.357 100 C C 1.291 176.227 174.990 -0.090 0.000 1.053 100 C CA -1.124 57.881 59.018 -0.022 0.000 1.552 100 C CB -1.292 26.481 27.740 0.055 0.000 1.679 100 C HN 0.503 nan 8.230 nan 0.000 0.453 101 N N 1.888 120.529 118.700 -0.099 0.000 2.258 101 N HA -0.170 4.570 4.740 -0.001 0.000 0.187 101 N C 1.297 176.706 175.510 -0.168 0.000 1.012 101 N CA 1.750 54.743 53.050 -0.094 0.000 0.870 101 N CB 0.004 38.466 38.487 -0.041 0.000 0.977 101 N HN 0.585 nan 8.380 nan 0.000 0.434 102 D N -0.812 119.370 120.400 -0.363 0.000 2.221 102 D HA -0.148 4.491 4.640 -0.001 0.000 0.204 102 D C 0.327 176.396 176.300 -0.385 0.000 0.982 102 D CA 0.921 54.642 54.000 -0.464 0.000 0.857 102 D CB -0.157 40.158 40.800 -0.809 0.000 0.934 102 D HN 0.431 nan 8.370 nan 0.000 0.475 103 F N -0.292 119.486 119.950 -0.287 0.000 2.639 103 F HA 0.202 4.729 4.527 -0.001 0.000 0.302 103 F C 1.598 176.919 175.800 -0.799 0.000 1.097 103 F CA -1.010 56.639 58.000 -0.586 0.000 1.294 103 F CB -0.342 38.141 39.000 -0.861 0.000 1.027 103 F HN -0.184 nan 8.300 nan 0.000 0.550 104 I N 1.246 121.640 120.570 -0.293 0.000 2.286 104 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 104 I C 2.360 178.400 176.117 -0.128 0.000 1.115 104 I CA 1.555 62.748 61.300 -0.177 0.000 1.392 104 I CB -0.521 37.345 38.000 -0.223 0.000 1.065 104 I HN 0.062 nan 8.210 nan 0.000 0.418 105 A N 0.013 122.759 122.820 -0.124 0.000 1.930 105 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 105 A C 2.295 179.811 177.584 -0.112 0.000 1.175 105 A CA 1.586 53.483 52.037 -0.233 0.000 0.627 105 A CB -0.901 17.763 19.000 -0.559 0.000 0.815 105 A HN 0.493 nan 8.150 nan 0.000 0.443 106 L N -1.721 119.461 121.223 -0.068 0.000 2.056 106 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 106 L C 2.560 179.509 176.870 0.131 0.000 1.078 106 L CA 1.170 56.006 54.840 -0.006 0.000 0.749 106 L CB -0.616 41.402 42.059 -0.068 0.000 0.901 106 L HN 0.418 nan 8.230 nan 0.000 0.433 107 Y N 0.011 120.356 120.300 0.076 0.000 2.181 107 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 107 Y C 2.417 178.383 175.900 0.111 0.000 1.146 107 Y CA 0.766 58.920 58.100 0.089 0.000 1.164 107 Y CB -0.894 37.599 38.460 0.055 0.000 0.982 107 Y HN 0.068 nan 8.280 nan 0.000 0.515 108 L N -0.291 121.085 121.223 0.255 0.000 2.056 108 L HA -0.231 4.109 4.340 -0.001 0.000 0.207 108 L C 2.275 179.337 176.870 0.320 0.000 1.078 108 L CA 1.673 56.667 54.840 0.257 0.000 0.749 108 L CB -0.691 41.486 42.059 0.197 0.000 0.901 108 L HN 0.213 nan 8.230 nan 0.000 0.433 109 N N -0.110 118.706 118.700 0.194 0.000 2.036 109 N HA -0.302 4.438 4.740 -0.001 0.000 0.195 109 N C 1.981 177.627 175.510 0.226 0.000 1.037 109 N CA 1.841 54.993 53.050 0.170 0.000 0.855 109 N CB -0.148 38.397 38.487 0.097 0.000 1.033 109 N HN 0.321 nan 8.380 nan 0.000 0.423 110 H N -0.252 118.900 119.070 0.137 0.000 2.321 110 H HA 0.035 4.591 4.556 -0.001 0.000 0.300 110 H C 1.926 177.318 175.328 0.107 0.000 1.087 110 H CA 1.862 57.978 56.048 0.113 0.000 1.319 110 H CB -0.364 29.462 29.762 0.106 0.000 1.379 110 H HN 0.262 nan 8.280 nan 0.000 0.501 111 L N -1.184 120.053 121.223 0.024 0.000 2.093 111 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 111 L C 2.055 178.827 176.870 -0.164 0.000 1.085 111 L CA 0.858 55.622 54.840 -0.126 0.000 0.755 111 L CB -0.407 41.595 42.059 -0.094 0.000 0.904 111 L HN 0.238 nan 8.230 nan 0.000 0.435 112 F N 0.053 119.989 119.950 -0.024 0.000 2.146 112 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 112 F C 2.605 178.395 175.800 -0.016 0.000 1.096 112 F CA 1.214 59.208 58.000 -0.009 0.000 1.275 112 F CB -0.571 38.434 39.000 0.009 0.000 1.008 112 F HN -0.008 nan 8.300 nan 0.000 0.480 113 A N -0.790 122.117 122.820 0.145 0.000 1.972 113 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 113 A C 1.943 179.539 177.584 0.019 0.000 1.169 113 A CA 1.240 53.323 52.037 0.076 0.000 0.635 113 A CB -0.450 18.589 19.000 0.065 0.000 0.810 113 A HN 0.286 nan 8.150 nan 0.000 0.446 114 Q N -1.216 118.542 119.800 -0.071 0.000 2.403 114 Q HA 0.157 4.497 4.340 -0.001 0.000 0.203 114 Q C 1.171 177.221 176.000 0.083 0.000 0.932 114 Q CA 0.668 56.470 55.803 -0.002 0.000 0.945 114 Q CB -0.161 28.493 28.738 -0.140 0.000 1.045 114 Q HN 0.933 nan 8.270 nan 0.000 0.511 115 G N 1.073 109.884 108.800 0.018 0.000 2.168 115 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.257 115 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.257 115 G C 0.702 175.547 174.900 -0.092 0.000 0.997 115 G CA 0.576 45.669 45.100 -0.011 0.000 0.708 115 G HN 0.429 nan 8.290 nan 0.000 0.520 116 L N -0.773 120.365 121.223 -0.141 0.000 2.446 116 L HA 0.315 4.655 4.340 -0.001 0.000 0.219 116 L C 1.357 178.100 176.870 -0.213 0.000 1.116 116 L CA 1.036 55.785 54.840 -0.152 0.000 0.844 116 L CB 0.029 42.016 42.059 -0.120 0.000 0.970 116 L HN 0.465 nan 8.230 nan 0.000 0.457 117 V N -2.155 117.546 119.914 -0.356 0.000 3.130 117 V HA 0.625 4.745 4.120 -0.001 0.000 0.310 117 V C -0.561 175.252 176.094 -0.469 0.000 1.158 117 V CA -1.101 60.923 62.300 -0.460 0.000 1.029 117 V CB 2.314 33.735 31.823 -0.670 0.000 1.057 117 V HN 0.136 nan 8.190 nan 0.000 0.436 118 I N -0.233 120.205 120.570 -0.220 0.000 3.002 118 I HA 1.019 5.189 4.170 -0.001 0.000 0.310 118 I C -0.060 176.218 176.117 0.269 0.000 1.087 118 I CA -1.186 60.169 61.300 0.092 0.000 1.017 118 I CB 2.234 40.282 38.000 0.081 0.000 1.226 118 I HN 0.955 nan 8.210 nan 0.000 0.443 119 A N 2.680 125.750 122.820 0.417 0.000 2.256 119 A HA 0.708 5.028 4.320 -0.001 0.000 0.317 119 A C 0.059 177.763 177.584 0.200 0.000 1.318 119 A CA -0.352 51.883 52.037 0.331 0.000 0.894 119 A CB 0.242 19.411 19.000 0.283 0.000 1.165 119 A HN 0.882 nan 8.150 nan 0.000 0.525 120 S N 2.122 117.914 115.700 0.153 0.000 2.719 120 S HA 0.590 5.060 4.470 -0.001 0.000 0.285 120 S C -0.240 174.435 174.600 0.124 0.000 1.137 120 S CA -0.696 57.571 58.200 0.111 0.000 1.012 120 S CB 0.255 63.497 63.200 0.070 0.000 1.134 120 S HN 0.597 nan 8.310 nan 0.000 0.544 121 D N 0.241 120.704 120.400 0.104 0.000 2.361 121 D HA 0.262 4.902 4.640 -0.001 0.000 0.239 121 D C -0.119 176.285 176.300 0.173 0.000 1.200 121 D CA -0.216 53.861 54.000 0.129 0.000 0.915 121 D CB -0.019 40.847 40.800 0.111 0.000 1.170 121 D HN 0.473 nan 8.370 nan 0.000 0.444 122 F N 0.930 120.898 119.950 0.030 0.000 2.568 122 F HA -0.036 4.491 4.527 -0.000 0.000 0.394 122 F C -0.008 175.853 175.800 0.100 0.000 1.032 122 F CA 0.342 58.358 58.000 0.028 0.000 1.242 122 F CB 0.100 39.043 39.000 -0.095 0.000 0.966 122 F HN 0.057 nan 8.300 nan 0.000 0.560 123 T N 6.721 120.957 114.554 -0.529 0.000 2.786 123 T HA 0.138 4.487 4.350 -0.001 0.000 0.283 123 T C 0.755 174.933 174.700 -0.870 0.000 0.992 123 T CA -0.380 61.401 62.100 -0.531 0.000 0.954 123 T CB 1.516 70.248 68.868 -0.227 0.000 0.934 123 T HN 0.735 nan 8.240 nan 0.000 0.440 124 E N 3.007 122.762 120.200 -0.741 0.000 2.097 124 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 124 E C 2.105 178.600 176.600 -0.176 0.000 1.000 124 E CA 2.178 58.355 56.400 -0.372 0.000 0.804 124 E CB -0.265 29.415 29.700 -0.034 0.000 0.740 124 E HN 0.660 nan 8.360 nan 0.000 0.454 125 S N -0.683 114.915 115.700 -0.169 0.000 2.555 125 S HA -0.020 4.450 4.470 -0.001 0.000 0.230 125 S C 1.655 176.174 174.600 -0.135 0.000 0.978 125 S CA 0.508 58.640 58.200 -0.113 0.000 0.934 125 S CB -0.224 62.913 63.200 -0.106 0.000 0.766 125 S HN 0.322 nan 8.310 nan 0.000 0.533 126 L N 0.774 121.881 121.223 -0.194 0.000 2.611 126 L HA 0.320 4.660 4.340 -0.001 0.000 0.229 126 L C 2.455 179.192 176.870 -0.221 0.000 1.137 126 L CA -0.200 54.463 54.840 -0.296 0.000 0.901 126 L CB -0.242 41.497 42.059 -0.534 0.000 1.098 126 L HN 0.302 nan 8.230 nan 0.000 0.456 127 R N 0.853 121.375 120.500 0.036 0.000 2.136 127 R HA -0.275 4.064 4.340 -0.001 0.000 0.242 127 R C 2.352 178.750 176.300 0.164 0.000 1.131 127 R CA 2.702 58.949 56.100 0.244 0.000 0.937 127 R CB -0.471 29.939 30.300 0.185 0.000 0.863 127 R HN 0.450 nan 8.270 nan 0.000 0.435 128 T N -1.807 112.780 114.554 0.055 0.000 2.915 128 T HA -0.092 4.258 4.350 -0.001 0.000 0.269 128 T C 1.416 176.123 174.700 0.013 0.000 1.071 128 T CA 1.424 63.549 62.100 0.042 0.000 1.132 128 T CB -0.231 68.649 68.868 0.020 0.000 0.878 128 T HN 0.247 nan 8.240 nan 0.000 0.479 129 D N 0.485 120.842 120.400 -0.072 0.000 2.149 129 D HA -0.011 4.629 4.640 -0.001 0.000 0.201 129 D C 1.767 178.018 176.300 -0.081 0.000 0.972 129 D CA 0.966 54.898 54.000 -0.113 0.000 0.835 129 D CB -0.400 40.273 40.800 -0.211 0.000 0.966 129 D HN 0.471 nan 8.370 nan 0.000 0.476 130 Y N 1.702 122.033 120.300 0.051 0.000 2.207 130 Y HA -0.124 4.425 4.550 -0.000 0.000 0.287 130 Y C 2.364 178.279 175.900 0.026 0.000 1.156 130 Y CA 0.858 58.989 58.100 0.051 0.000 1.182 130 Y CB -0.512 38.012 38.460 0.106 0.000 0.979 130 Y HN 0.069 nan 8.280 nan 0.000 0.521 131 E N 0.055 120.369 120.200 0.190 0.000 2.051 131 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 131 E C 2.190 178.832 176.600 0.070 0.000 0.991 131 E CA 1.387 57.854 56.400 0.111 0.000 0.799 131 E CB -0.448 29.307 29.700 0.092 0.000 0.748 131 E HN 0.393 nan 8.360 nan 0.000 0.449 132 L N 0.504 121.763 121.223 0.061 0.000 2.012 132 L HA -0.281 4.059 4.340 -0.001 0.000 0.210 132 L C 2.665 179.571 176.870 0.060 0.000 1.073 132 L CA 1.038 55.910 54.840 0.054 0.000 0.748 132 L CB -0.565 41.523 42.059 0.048 0.000 0.891 132 L HN 0.345 nan 8.230 nan 0.000 0.431 133 C N -0.142 119.199 119.300 0.069 0.000 2.413 133 C HA -0.162 4.297 4.460 -0.001 0.000 0.276 133 C C 2.623 177.484 174.990 -0.214 0.000 1.248 133 C CA 0.766 59.808 59.018 0.041 0.000 1.742 133 C CB -0.888 26.897 27.740 0.075 0.000 2.017 133 C HN 0.513 nan 8.230 nan 0.000 0.481 134 E N 0.191 120.308 120.200 -0.139 0.000 2.204 134 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 134 E C 2.310 178.927 176.600 0.029 0.000 0.989 134 E CA 1.143 57.481 56.400 -0.103 0.000 0.824 134 E CB -0.302 29.404 29.700 0.009 0.000 0.756 134 E HN 0.766 nan 8.360 nan 0.000 0.477 135 G N 1.207 110.017 108.800 0.016 0.000 2.572 135 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.216 135 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.216 135 G C 0.327 175.242 174.900 0.024 0.000 1.133 135 G CA -0.089 45.031 45.100 0.033 0.000 0.791 135 G HN 0.159 nan 8.290 nan 0.000 0.538 136 D N -0.213 120.178 120.400 -0.014 0.000 2.424 136 D HA 0.211 4.851 4.640 -0.001 0.000 0.244 136 D C 1.793 178.079 176.300 -0.024 0.000 1.134 136 D CA 0.510 54.484 54.000 -0.042 0.000 0.881 136 D CB 1.172 41.858 40.800 -0.190 0.000 1.191 136 D HN -0.027 nan 8.370 nan 0.000 0.445 137 S N 2.830 118.522 115.700 -0.013 0.000 2.356 137 S HA -0.207 4.263 4.470 -0.001 0.000 0.223 137 S C 1.347 175.925 174.600 -0.037 0.000 1.032 137 S CA 1.510 59.701 58.200 -0.016 0.000 1.005 137 S CB -0.274 62.923 63.200 -0.006 0.000 0.867 137 S HN 0.584 nan 8.310 nan 0.000 0.449 138 D N 0.349 120.736 120.400 -0.023 0.000 2.117 138 D HA -0.062 4.578 4.640 -0.001 0.000 0.197 138 D C 1.567 177.827 176.300 -0.065 0.000 0.987 138 D CA 1.028 55.026 54.000 -0.004 0.000 0.829 138 D CB -0.613 40.257 40.800 0.117 0.000 0.961 138 D HN 0.506 nan 8.370 nan 0.000 0.460 139 F N 2.049 121.816 119.950 -0.305 0.000 2.069 139 F HA -0.194 4.333 4.527 0.000 0.000 0.298 139 F C 2.165 177.822 175.800 -0.239 0.000 1.113 139 F CA 1.437 59.255 58.000 -0.303 0.000 1.214 139 F CB 0.054 38.752 39.000 -0.503 0.000 0.978 139 F HN -0.207 nan 8.300 nan 0.000 0.474 140 R N 0.776 121.149 120.500 -0.212 0.000 2.115 140 R HA -0.089 4.251 4.340 -0.001 0.000 0.230 140 R C 2.167 178.299 176.300 -0.280 0.000 1.111 140 R CA 1.154 57.102 56.100 -0.253 0.000 0.976 140 R CB -0.749 29.516 30.300 -0.058 0.000 0.870 140 R HN 0.366 nan 8.270 nan 0.000 0.445 141 K N 0.343 120.606 120.400 -0.229 0.000 2.057 141 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 141 K C 2.103 178.524 176.600 -0.299 0.000 1.049 141 K CA 1.472 57.635 56.287 -0.207 0.000 0.931 141 K CB -0.131 32.285 32.500 -0.141 0.000 0.714 141 K HN 0.117 nan 8.250 nan 0.000 0.440 142 A N 1.151 123.691 122.820 -0.466 0.000 1.877 142 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 142 A C 2.131 179.375 177.584 -0.568 0.000 1.186 142 A CA 1.554 53.198 52.037 -0.654 0.000 0.620 142 A CB -0.589 17.551 19.000 -1.434 0.000 0.822 142 A HN 0.376 nan 8.150 nan 0.000 0.443 143 Q N -0.490 118.926 119.800 -0.641 0.000 2.077 143 Q HA -0.203 4.136 4.340 -0.001 0.000 0.206 143 Q C 2.203 178.031 176.000 -0.286 0.000 0.989 143 Q CA 1.982 57.499 55.803 -0.477 0.000 0.853 143 Q CB -0.361 28.044 28.738 -0.556 0.000 0.907 143 Q HN 0.609 nan 8.270 nan 0.000 0.418 144 A N 0.563 123.232 122.820 -0.251 0.000 1.898 144 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 144 A C 1.782 179.270 177.584 -0.159 0.000 1.181 144 A CA 1.627 53.561 52.037 -0.172 0.000 0.620 144 A CB -0.546 18.367 19.000 -0.144 0.000 0.819 144 A HN 0.550 nan 8.150 nan 0.000 0.442 145 E N -0.185 119.913 120.200 -0.170 0.000 2.058 145 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 145 E C 1.927 178.462 176.600 -0.109 0.000 0.997 145 E CA 1.403 57.725 56.400 -0.130 0.000 0.801 145 E CB -0.314 29.314 29.700 -0.120 0.000 0.746 145 E HN 0.619 nan 8.360 nan 0.000 0.450 146 L N 0.494 121.640 121.223 -0.129 0.000 2.093 146 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 146 L C 2.618 179.452 176.870 -0.060 0.000 1.085 146 L CA 1.012 55.808 54.840 -0.073 0.000 0.755 146 L CB -0.201 41.796 42.059 -0.102 0.000 0.904 146 L HN 0.129 nan 8.230 nan 0.000 0.435 147 Q N 0.156 119.897 119.800 -0.099 0.000 2.170 147 Q HA -0.201 4.139 4.340 -0.001 0.000 0.203 147 Q C 2.210 178.147 176.000 -0.104 0.000 0.976 147 Q CA 1.394 57.147 55.803 -0.084 0.000 0.858 147 Q CB -0.082 28.601 28.738 -0.092 0.000 0.907 147 Q HN 0.482 nan 8.270 nan 0.000 0.433 148 I N -0.265 120.201 120.570 -0.173 0.000 2.194 148 I HA -0.335 3.835 4.170 -0.001 0.000 0.246 148 I C 1.718 177.633 176.117 -0.337 0.000 1.093 148 I CA 1.268 62.384 61.300 -0.307 0.000 1.355 148 I CB -0.164 37.542 38.000 -0.490 0.000 1.046 148 I HN 0.348 nan 8.210 nan 0.000 0.413 149 H N -0.958 118.094 119.070 -0.029 0.000 2.874 149 H HA 0.412 4.967 4.556 -0.001 0.000 0.264 149 H C 0.202 175.522 175.328 -0.014 0.000 1.007 149 H CA 0.207 56.243 56.048 -0.019 0.000 1.207 149 H CB 0.739 30.490 29.762 -0.018 0.000 1.487 149 H HN 0.209 nan 8.280 nan 0.000 0.505 150 L N 3.258 124.530 121.223 0.082 0.000 2.457 150 L HA 0.236 4.575 4.340 -0.001 0.000 0.252 150 L C -1.808 175.074 176.870 0.019 0.000 1.132 150 L CA -1.332 53.538 54.840 0.050 0.000 0.938 150 L CB 2.253 44.340 42.059 0.047 0.000 1.246 150 L HN -0.104 nan 8.230 nan 0.000 0.476 151 P HA -0.070 nan 4.420 nan 0.000 0.231 151 P C 0.918 178.224 177.300 0.010 0.000 1.168 151 P CA 0.650 63.751 63.100 0.001 0.000 0.779 151 P CB 0.356 32.055 31.700 -0.001 0.000 0.844 152 K N 0.027 120.440 120.400 0.022 0.000 2.487 152 K HA 0.111 4.431 4.320 -0.001 0.000 0.192 152 K C 1.004 177.626 176.600 0.036 0.000 1.027 152 K CA -0.524 55.780 56.287 0.029 0.000 1.054 152 K CB -0.626 31.895 32.500 0.036 0.000 0.824 152 K HN 0.279 nan 8.250 nan 0.000 0.510 153 L N 2.327 123.570 121.223 0.033 0.000 2.593 153 L HA -0.111 4.228 4.340 -0.001 0.000 0.287 153 L C 0.126 177.028 176.870 0.053 0.000 1.243 153 L CA 0.366 55.232 54.840 0.044 0.000 0.890 153 L CB 0.378 42.445 42.059 0.013 0.000 1.134 153 L HN 0.118 nan 8.230 nan 0.000 0.502 154 S N 5.255 121.013 115.700 0.096 0.000 2.634 154 S HA 0.725 5.194 4.470 -0.001 0.000 0.296 154 S C -0.634 174.067 174.600 0.169 0.000 1.104 154 S CA -1.016 57.243 58.200 0.098 0.000 0.920 154 S CB 1.795 65.031 63.200 0.058 0.000 1.111 154 S HN 0.563 nan 8.310 nan 0.000 0.493 155 I N 1.119 121.779 120.570 0.150 0.000 2.404 155 I HA 0.558 4.727 4.170 -0.001 0.000 0.293 155 I C 0.103 176.317 176.117 0.162 0.000 0.992 155 I CA -0.634 60.790 61.300 0.206 0.000 1.149 155 I CB 1.831 39.955 38.000 0.206 0.000 1.315 155 I HN 0.629 nan 8.210 nan 0.000 0.446 156 R N 5.432 126.066 120.500 0.224 0.000 2.534 156 R HA 0.518 4.857 4.340 -0.001 0.000 0.301 156 R C -0.874 175.492 176.300 0.110 0.000 0.961 156 R CA -0.827 55.357 56.100 0.140 0.000 0.871 156 R CB 1.520 31.941 30.300 0.202 0.000 1.170 156 R HN 0.584 nan 8.270 nan 0.000 0.446 157 R N 2.710 123.199 120.500 -0.019 0.000 2.267 157 R HA 0.157 4.496 4.340 -0.001 0.000 0.319 157 R C -0.388 175.945 176.300 0.055 0.000 1.067 157 R CA 0.180 56.207 56.100 -0.122 0.000 0.936 157 R CB 0.990 30.967 30.300 -0.538 0.000 1.006 157 R HN 0.620 nan 8.270 nan 0.000 0.452 158 E N 0.539 120.884 120.200 0.242 0.000 2.440 158 E HA 0.421 4.771 4.350 -0.001 0.000 0.263 158 E C -0.935 175.869 176.600 0.340 0.000 0.938 158 E CA -0.950 55.609 56.400 0.265 0.000 0.831 158 E CB 2.285 32.120 29.700 0.226 0.000 1.456 158 E HN 0.299 nan 8.360 nan 0.000 0.427 159 T N 1.343 116.036 114.554 0.231 0.000 2.881 159 T HA 0.321 4.671 4.350 -0.001 0.000 0.291 159 T C -1.152 173.638 174.700 0.150 0.000 0.990 159 T CA -0.618 61.580 62.100 0.163 0.000 0.976 159 T CB 0.789 69.709 68.868 0.086 0.000 0.970 159 T HN 0.200 nan 8.240 nan 0.000 0.438 160 L N 4.676 125.991 121.223 0.153 0.000 2.319 160 L HA 0.614 4.954 4.340 -0.001 0.000 0.280 160 L C 0.002 176.914 176.870 0.070 0.000 1.099 160 L CA 0.481 55.413 54.840 0.155 0.000 0.828 160 L CB 0.011 42.186 42.059 0.192 0.000 1.150 160 L HN 0.592 nan 8.230 nan 0.000 0.442 161 R N 3.939 124.449 120.500 0.016 0.000 2.799 161 R HA 0.492 4.831 4.340 -0.001 0.000 0.270 161 R C -1.027 175.221 176.300 -0.086 0.000 1.010 161 R CA -1.173 54.903 56.100 -0.041 0.000 0.916 161 R CB 1.720 31.993 30.300 -0.045 0.000 1.228 161 R HN 0.638 nan 8.270 nan 0.000 0.469 162 I N 1.835 122.340 120.570 -0.108 0.000 2.692 162 I HA -0.004 4.165 4.170 -0.001 0.000 0.284 162 I C 0.471 176.523 176.117 -0.109 0.000 1.159 162 I CA 0.509 61.728 61.300 -0.135 0.000 1.423 162 I CB 0.817 38.718 38.000 -0.165 0.000 1.380 162 I HN 0.749 nan 8.210 nan 0.000 0.580 163 S N 6.621 122.252 115.700 -0.115 0.000 2.645 163 S HA 0.405 4.874 4.470 -0.001 0.000 0.266 163 S C -1.861 172.701 174.600 -0.063 0.000 1.258 163 S CA -1.003 57.149 58.200 -0.079 0.000 0.990 163 S CB 1.140 64.288 63.200 -0.086 0.000 0.967 163 S HN 0.495 nan 8.310 nan 0.000 0.556 164 P HA -0.056 nan 4.420 nan 0.000 0.216 164 P C 1.416 178.692 177.300 -0.040 0.000 1.150 164 P CA 1.102 64.181 63.100 -0.034 0.000 0.837 164 P CB -0.105 31.582 31.700 -0.022 0.000 0.786 165 L N -1.426 119.764 121.223 -0.055 0.000 2.056 165 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 165 L C 2.683 179.500 176.870 -0.088 0.000 1.078 165 L CA 1.819 56.609 54.840 -0.084 0.000 0.749 165 L CB -1.807 40.183 42.059 -0.115 0.000 0.901 165 L HN 0.070 nan 8.230 nan 0.000 0.433 166 G N 0.115 108.867 108.800 -0.081 0.000 2.476 166 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.218 166 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.218 166 G C 1.759 176.668 174.900 0.015 0.000 1.164 166 G CA 0.594 45.665 45.100 -0.048 0.000 0.768 166 G HN 0.276 nan 8.290 nan 0.000 0.560 167 R N -0.192 120.299 120.500 -0.014 0.000 2.081 167 R HA -0.073 4.267 4.340 -0.001 0.000 0.235 167 R C 2.675 179.022 176.300 0.079 0.000 1.131 167 R CA 1.430 57.544 56.100 0.022 0.000 0.960 167 R CB -0.466 29.824 30.300 -0.016 0.000 0.856 167 R HN 0.494 nan 8.270 nan 0.000 0.436 168 Q N 0.971 120.789 119.800 0.030 0.000 2.084 168 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 168 Q C 2.152 178.175 176.000 0.039 0.000 0.978 168 Q CA 1.310 57.128 55.803 0.025 0.000 0.844 168 Q CB 0.002 28.735 28.738 -0.010 0.000 0.898 168 Q HN 0.331 nan 8.270 nan 0.000 0.426 169 L N -0.394 120.845 121.223 0.028 0.000 2.093 169 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 169 L C 2.357 179.280 176.870 0.087 0.000 1.085 169 L CA 0.923 55.778 54.840 0.024 0.000 0.755 169 L CB -0.641 41.402 42.059 -0.027 0.000 0.904 169 L HN 0.526 nan 8.230 nan 0.000 0.435 170 W N 1.051 122.323 121.300 -0.047 0.000 2.335 170 W HA -0.257 4.403 4.660 -0.001 0.000 0.311 170 W C 2.287 178.791 176.519 -0.026 0.000 1.213 170 W CA 2.256 59.582 57.345 -0.033 0.000 1.274 170 W CB -0.265 29.175 29.460 -0.034 0.000 1.148 170 W HN 0.146 nan 8.180 nan 0.000 0.498 171 T N 2.036 116.691 114.554 0.168 0.000 2.746 171 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 171 T C 1.358 176.045 174.700 -0.022 0.000 1.039 171 T CA 0.912 63.051 62.100 0.065 0.000 1.142 171 T CB -0.606 68.312 68.868 0.083 0.000 0.866 171 T HN -0.095 nan 8.240 nan 0.000 0.444 175 T N 0.000 114.496 114.554 -0.096 0.000 3.816 175 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 175 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 175 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658