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 3f5o_1_C DATA FIRST_RESID 3 DATA SEQUENCE SMTQSLREVI KAMTKARNFE RVLGKITLVS AAPGKVICEM KVEEEHTNAI DATA SEQUENCE GTLHGGLTAT LVDNISTMAL LCTERGAPGV SVDMNITYMS PAKLGEDIVI DATA SEQUENCE TAHVLKQGKT LAFTSVDLTN KATGKLIAQG RHTKHLG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.602 174.600 0.003 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.202 63.200 0.003 0.000 0.593 4 M N 1.035 120.637 119.600 0.004 0.000 2.358 4 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 4 M C 1.149 177.452 176.300 0.005 0.000 1.064 4 M CA 1.955 57.257 55.300 0.005 0.000 1.093 4 M CB -0.997 31.606 32.600 0.005 0.000 1.401 4 M HN 0.578 nan 8.290 nan 0.000 0.440 5 T N 1.375 115.932 114.554 0.005 0.000 2.737 5 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 5 T C 1.797 176.500 174.700 0.004 0.000 1.038 5 T CA 1.910 64.013 62.100 0.005 0.000 1.144 5 T CB -0.274 68.596 68.868 0.004 0.000 0.866 5 T HN 0.566 nan 8.240 nan 0.000 0.434 6 Q N 0.737 120.539 119.800 0.003 0.000 2.096 6 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 6 Q C 2.627 178.629 176.000 0.003 0.000 0.982 6 Q CA 1.579 57.383 55.803 0.003 0.000 0.850 6 Q CB -0.272 28.468 28.738 0.003 0.000 0.901 6 Q HN 0.420 nan 8.270 nan 0.000 0.422 7 S N 0.056 115.758 115.700 0.004 0.000 2.355 7 S HA -0.115 4.354 4.470 -0.000 0.000 0.222 7 S C 1.771 176.374 174.600 0.005 0.000 1.031 7 S CA 0.703 58.905 58.200 0.004 0.000 0.993 7 S CB -0.082 63.120 63.200 0.004 0.000 0.859 7 S HN 0.231 nan 8.310 nan 0.000 0.453 8 L N 2.020 123.246 121.223 0.005 0.000 2.141 8 L HA 0.145 4.485 4.340 -0.000 0.000 0.209 8 L C 2.515 179.389 176.870 0.005 0.000 1.094 8 L CA 1.480 56.323 54.840 0.006 0.000 0.763 8 L CB -0.818 41.245 42.059 0.008 0.000 0.908 8 L HN 0.283 nan 8.230 nan 0.000 0.437 9 R N -0.680 119.822 120.500 0.005 0.000 2.096 9 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 9 R C 2.045 178.347 176.300 0.003 0.000 1.127 9 R CA 1.480 57.582 56.100 0.004 0.000 0.968 9 R CB -0.234 30.068 30.300 0.003 0.000 0.861 9 R HN 0.504 nan 8.270 nan 0.000 0.440 10 E N 0.110 120.312 120.200 0.004 0.000 2.106 10 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 10 E C 2.067 178.670 176.600 0.004 0.000 0.984 10 E CA 1.144 57.546 56.400 0.003 0.000 0.806 10 E CB 0.043 29.745 29.700 0.003 0.000 0.750 10 E HN 0.086 nan 8.360 nan 0.000 0.458 11 V N 1.640 121.557 119.914 0.005 0.000 2.287 11 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 11 V C 2.251 178.348 176.094 0.005 0.000 1.053 11 V CA 1.651 63.955 62.300 0.006 0.000 1.027 11 V CB -0.426 31.402 31.823 0.008 0.000 0.646 11 V HN 0.267 nan 8.190 nan 0.000 0.447 12 I N -0.440 120.132 120.570 0.004 0.000 2.226 12 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 12 I C 2.586 178.703 176.117 0.001 0.000 1.100 12 I CA 1.749 63.050 61.300 0.002 0.000 1.374 12 I CB -0.431 37.570 38.000 0.002 0.000 1.057 12 I HN 0.247 nan 8.210 nan 0.000 0.413 13 K N 1.136 121.537 120.400 0.001 0.000 2.063 13 K HA -0.224 4.095 4.320 -0.000 0.000 0.208 13 K C 2.192 178.792 176.600 0.000 0.000 1.048 13 K CA 1.615 57.903 56.287 0.001 0.000 0.928 13 K CB -0.129 32.372 32.500 0.001 0.000 0.713 13 K HN 0.328 nan 8.250 nan 0.000 0.442 14 A N 0.929 123.750 122.820 0.002 0.000 1.902 14 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 14 A C 2.112 179.696 177.584 0.001 0.000 1.181 14 A CA 1.683 53.722 52.037 0.003 0.000 0.623 14 A CB -0.453 18.550 19.000 0.005 0.000 0.818 14 A HN 0.312 nan 8.150 nan 0.000 0.443 15 M N -0.075 119.524 119.600 -0.000 0.000 2.108 15 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 15 M C 2.515 178.807 176.300 -0.014 0.000 1.066 15 M CA 2.111 57.407 55.300 -0.006 0.000 1.107 15 M CB -0.878 31.717 32.600 -0.008 0.000 1.356 15 M HN 0.745 nan 8.290 nan 0.000 0.406 16 T N -0.098 114.450 114.554 -0.010 0.000 2.665 16 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 16 T C 1.682 176.374 174.700 -0.013 0.000 1.035 16 T CA 1.633 63.726 62.100 -0.012 0.000 1.151 16 T CB -0.369 68.496 68.868 -0.006 0.000 0.862 16 T HN 0.286 nan 8.240 nan 0.000 0.438 17 K N 2.482 122.877 120.400 -0.008 0.000 2.404 17 K HA 0.442 4.762 4.320 -0.000 0.000 0.194 17 K C 0.710 177.307 176.600 -0.005 0.000 1.023 17 K CA 0.364 56.647 56.287 -0.007 0.000 1.094 17 K CB -0.900 31.598 32.500 -0.004 0.000 0.841 17 K HN 0.537 nan 8.250 nan 0.000 0.523 18 A N 1.837 124.654 122.820 -0.006 0.000 2.520 18 A HA 0.110 4.430 4.320 -0.000 0.000 0.235 18 A C 0.930 178.514 177.584 -0.001 0.000 1.065 18 A CA -0.079 51.958 52.037 -0.000 0.000 0.764 18 A CB 0.206 19.207 19.000 0.002 0.000 1.002 18 A HN 0.412 nan 8.150 nan 0.000 0.502 19 R N 0.455 120.960 120.500 0.009 0.000 2.210 19 R HA -0.044 4.296 4.340 -0.000 0.000 0.203 19 R C 0.538 176.856 176.300 0.030 0.000 1.010 19 R CA 0.774 56.883 56.100 0.014 0.000 1.008 19 R CB -0.174 30.136 30.300 0.016 0.000 0.923 19 R HN 0.965 nan 8.270 nan 0.000 0.469 20 N N -0.259 118.466 118.700 0.041 0.000 2.381 20 N HA -0.101 4.639 4.740 -0.000 0.000 0.289 20 N C 0.582 176.160 175.510 0.113 0.000 1.288 20 N CA -0.254 52.846 53.050 0.083 0.000 0.960 20 N CB -0.247 38.289 38.487 0.082 0.000 1.116 20 N HN -0.163 nan 8.380 nan 0.000 0.557 21 F N 0.059 120.009 119.950 0.000 0.000 2.451 21 F HA 0.051 4.578 4.527 0.000 0.000 0.299 21 F C 1.707 177.509 175.800 0.003 0.000 1.101 21 F CA 0.817 58.817 58.000 -0.001 0.000 1.436 21 F CB -0.102 38.896 39.000 -0.003 0.000 1.074 21 F HN 0.398 nan 8.300 nan 0.000 0.553 22 E N 0.726 120.955 120.200 0.048 0.000 2.265 22 E HA -0.247 4.102 4.350 -0.000 0.000 0.196 22 E C 2.168 178.711 176.600 -0.094 0.000 0.996 22 E CA 1.045 57.435 56.400 -0.017 0.000 0.832 22 E CB -0.597 29.118 29.700 0.025 0.000 0.756 22 E HN 0.619 nan 8.360 nan 0.000 0.491 23 R N 1.291 121.725 120.500 -0.110 0.000 2.200 23 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 23 R C 2.146 178.354 176.300 -0.154 0.000 1.127 23 R CA 1.508 57.544 56.100 -0.108 0.000 0.989 23 R CB -0.969 29.281 30.300 -0.084 0.000 0.869 23 R HN 0.197 nan 8.270 nan 0.000 0.459 24 V N -1.107 118.629 119.914 -0.296 0.000 2.970 24 V HA 0.043 4.162 4.120 -0.000 0.000 0.260 24 V C 1.520 177.547 176.094 -0.112 0.000 1.100 24 V CA 1.064 63.194 62.300 -0.284 0.000 1.122 24 V CB -0.378 31.099 31.823 -0.577 0.000 0.721 24 V HN 0.282 nan 8.190 nan 0.000 0.483 25 L N 1.011 122.173 121.223 -0.102 0.000 2.872 25 L HA 0.437 4.777 4.340 -0.000 0.000 0.245 25 L C 2.187 179.049 176.870 -0.015 0.000 1.211 25 L CA 0.441 55.254 54.840 -0.046 0.000 1.013 25 L CB -0.232 41.795 42.059 -0.053 0.000 1.326 25 L HN 0.405 nan 8.230 nan 0.000 0.525 26 G N 0.093 108.890 108.800 -0.005 0.000 2.471 26 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 26 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 26 G C 1.557 176.469 174.900 0.021 0.000 1.125 26 G CA 0.276 45.376 45.100 0.000 0.000 0.775 26 G HN 0.288 nan 8.290 nan 0.000 0.548 27 K N 0.079 120.513 120.400 0.058 0.000 2.426 27 K HA 0.198 4.518 4.320 -0.000 0.000 0.193 27 K C 1.165 177.783 176.600 0.030 0.000 1.028 27 K CA -0.329 56.000 56.287 0.070 0.000 1.047 27 K CB 0.043 32.648 32.500 0.175 0.000 0.821 27 K HN 0.573 nan 8.250 nan 0.000 0.513 28 I N 0.030 120.600 120.570 0.000 0.000 2.836 28 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 28 I C 0.088 176.202 176.117 -0.005 0.000 1.174 28 I CA -0.211 61.078 61.300 -0.017 0.000 1.405 28 I CB 0.817 38.799 38.000 -0.030 0.000 1.385 28 I HN -0.129 nan 8.210 nan 0.000 0.594 29 T N 4.000 118.551 114.554 -0.006 0.000 2.893 29 T HA 0.545 4.894 4.350 -0.000 0.000 0.291 29 T C -0.633 174.066 174.700 -0.001 0.000 1.028 29 T CA -0.875 61.225 62.100 -0.001 0.000 0.995 29 T CB 1.788 70.657 68.868 0.002 0.000 1.051 29 T HN 0.667 nan 8.240 nan 0.000 0.470 30 L N 3.926 125.150 121.223 0.001 0.000 2.319 30 L HA 0.471 4.811 4.340 -0.000 0.000 0.280 30 L C 0.761 177.632 176.870 0.003 0.000 1.099 30 L CA 0.103 54.945 54.840 0.003 0.000 0.828 30 L CB 0.836 42.898 42.059 0.004 0.000 1.150 30 L HN 0.731 nan 8.230 nan 0.000 0.442 31 V N 2.522 122.438 119.914 0.004 0.000 2.492 31 V HA 0.241 4.361 4.120 -0.000 0.000 0.241 31 V C 0.629 176.726 176.094 0.004 0.000 1.041 31 V CA 1.123 63.425 62.300 0.003 0.000 1.057 31 V CB 0.018 31.842 31.823 0.003 0.000 0.711 31 V HN 0.918 nan 8.190 nan 0.000 0.468 32 S N -0.995 114.708 115.700 0.006 0.000 2.547 32 S HA 0.824 5.294 4.470 -0.000 0.000 0.270 32 S C -0.945 173.661 174.600 0.010 0.000 1.150 32 S CA -0.124 58.080 58.200 0.006 0.000 0.850 32 S CB 2.119 65.323 63.200 0.005 0.000 1.118 32 S HN 0.743 nan 8.310 nan 0.000 0.461 33 A N 0.738 123.564 122.820 0.009 0.000 2.374 33 A HA 1.016 5.336 4.320 -0.000 0.000 0.305 33 A C -0.194 177.397 177.584 0.011 0.000 1.053 33 A CA -0.387 51.658 52.037 0.012 0.000 0.726 33 A CB 1.196 20.203 19.000 0.011 0.000 1.229 33 A HN 2.067 nan 8.150 nan 0.000 0.431 34 A N 2.394 125.223 122.820 0.015 0.000 2.569 34 A HA 0.949 5.268 4.320 -0.000 0.000 0.290 34 A C -3.134 174.461 177.584 0.018 0.000 1.136 34 A CA -1.812 50.233 52.037 0.014 0.000 0.710 34 A CB 0.865 19.871 19.000 0.011 0.000 1.303 34 A HN 0.497 nan 8.150 nan 0.000 0.413 35 P HA 0.263 nan 4.420 nan 0.000 0.261 35 P C 0.898 178.216 177.300 0.030 0.000 1.203 35 P CA 2.193 65.304 63.100 0.019 0.000 0.767 35 P CB 0.290 31.999 31.700 0.015 0.000 0.785 36 G N 2.223 111.043 108.800 0.032 0.000 2.187 36 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 36 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 36 G C 0.081 175.026 174.900 0.075 0.000 1.000 36 G CA 0.423 45.552 45.100 0.048 0.000 0.718 36 G HN 0.693 nan 8.290 nan 0.000 0.519 37 K N -0.531 119.905 120.400 0.061 0.000 2.553 37 K HA 0.617 4.937 4.320 -0.000 0.000 0.250 37 K C -1.146 175.483 176.600 0.048 0.000 0.953 37 K CA -0.763 55.567 56.287 0.072 0.000 0.800 37 K CB 2.186 34.720 32.500 0.056 0.000 1.243 37 K HN 0.138 nan 8.250 nan 0.000 0.435 38 V N 5.709 125.655 119.914 0.052 0.000 2.638 38 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 38 V C -0.639 175.475 176.094 0.034 0.000 1.052 38 V CA -0.774 61.547 62.300 0.035 0.000 0.885 38 V CB 1.876 33.717 31.823 0.031 0.000 0.999 38 V HN 0.693 nan 8.190 nan 0.000 0.424 39 I N 3.709 124.292 120.570 0.022 0.000 2.406 39 I HA 0.577 4.747 4.170 -0.000 0.000 0.290 39 I C -0.422 175.701 176.117 0.010 0.000 0.999 39 I CA -0.146 61.164 61.300 0.017 0.000 1.124 39 I CB 1.687 39.694 38.000 0.011 0.000 1.289 39 I HN 0.543 nan 8.210 nan 0.000 0.441 40 C N 4.134 123.438 119.300 0.007 0.000 2.771 40 C HA 0.605 5.065 4.460 -0.000 0.000 0.333 40 C C -0.087 174.900 174.990 -0.005 0.000 1.267 40 C CA -0.545 58.473 59.018 -0.000 0.000 1.721 40 C CB 2.091 29.828 27.740 -0.004 0.000 2.222 40 C HN 0.699 nan 8.230 nan 0.000 0.485 41 E N 0.500 120.694 120.200 -0.009 0.000 2.343 41 E HA 0.667 5.017 4.350 -0.000 0.000 0.270 41 E C -1.254 175.332 176.600 -0.024 0.000 0.895 41 E CA -0.455 55.937 56.400 -0.013 0.000 0.767 41 E CB 2.263 31.959 29.700 -0.006 0.000 1.248 41 E HN 0.564 nan 8.360 nan 0.000 0.440 42 M N 1.868 121.448 119.600 -0.034 0.000 2.421 42 M HA 0.328 4.808 4.480 -0.000 0.000 0.287 42 M C -1.841 174.439 176.300 -0.033 0.000 1.183 42 M CA -0.668 54.600 55.300 -0.054 0.000 0.916 42 M CB 2.118 34.638 32.600 -0.132 0.000 1.701 42 M HN 0.303 nan 8.290 nan 0.000 0.470 43 K N 3.150 123.551 120.400 0.003 0.000 2.201 43 K HA 0.492 4.812 4.320 -0.000 0.000 0.278 43 K C -1.227 175.421 176.600 0.081 0.000 1.027 43 K CA -0.545 55.763 56.287 0.036 0.000 0.909 43 K CB 1.186 33.717 32.500 0.051 0.000 1.062 43 K HN 0.590 nan 8.250 nan 0.000 0.465 44 V N 5.377 125.339 119.914 0.081 0.000 2.450 44 V HA 0.035 4.155 4.120 -0.000 0.000 0.281 44 V C 0.376 176.603 176.094 0.222 0.000 1.019 44 V CA 0.302 62.705 62.300 0.171 0.000 1.062 44 V CB 0.355 32.235 31.823 0.096 0.000 0.979 44 V HN 0.794 nan 8.190 nan 0.000 0.477 45 E N 2.919 123.343 120.200 0.374 0.000 2.334 45 E HA 0.276 4.625 4.350 -0.000 0.000 0.256 45 E C 0.888 177.461 176.600 -0.045 0.000 0.958 45 E CA -0.736 55.700 56.400 0.059 0.000 0.821 45 E CB 1.589 31.248 29.700 -0.070 0.000 1.269 45 E HN 0.677 nan 8.360 nan 0.000 0.413 46 E N 0.867 121.022 120.200 -0.076 0.000 2.097 46 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 46 E C 1.439 177.978 176.600 -0.102 0.000 1.000 46 E CA 1.597 57.961 56.400 -0.060 0.000 0.804 46 E CB 0.187 29.857 29.700 -0.050 0.000 0.740 46 E HN 0.420 nan 8.360 nan 0.000 0.454 47 E N -0.380 119.679 120.200 -0.235 0.000 2.333 47 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 47 E C 0.981 177.459 176.600 -0.204 0.000 1.007 47 E CA 1.329 57.577 56.400 -0.254 0.000 0.845 47 E CB -0.458 29.036 29.700 -0.342 0.000 0.766 47 E HN 0.642 nan 8.360 nan 0.000 0.507 48 H N 0.929 120.001 119.070 0.003 0.000 2.575 48 H HA 0.103 4.659 4.556 -0.000 0.000 0.267 48 H C 0.727 176.093 175.328 0.063 0.000 0.966 48 H CA 0.541 56.600 56.048 0.019 0.000 1.165 48 H CB 0.577 30.350 29.762 0.018 0.000 1.433 48 H HN 0.193 nan 8.280 nan 0.000 0.544 49 T N -0.384 114.257 114.554 0.144 0.000 2.927 49 T HA 0.236 4.586 4.350 -0.000 0.000 0.281 49 T C 0.511 175.312 174.700 0.168 0.000 0.998 49 T CA -1.125 61.057 62.100 0.136 0.000 1.019 49 T CB 1.894 70.809 68.868 0.079 0.000 1.061 49 T HN 0.272 nan 8.240 nan 0.000 0.518 50 N N 0.319 119.099 118.700 0.134 0.000 2.495 50 N HA 0.479 5.218 4.740 -0.000 0.000 0.294 50 N C 1.229 176.772 175.510 0.056 0.000 1.276 50 N CA -0.491 52.629 53.050 0.117 0.000 0.973 50 N CB -0.189 38.245 38.487 -0.089 0.000 1.143 50 N HN 0.747 nan 8.380 nan 0.000 0.589 51 A N -0.799 122.041 122.820 0.033 0.000 2.216 51 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 51 A C 1.516 179.102 177.584 0.003 0.000 1.160 51 A CA 0.903 52.952 52.037 0.019 0.000 0.725 51 A CB -1.164 17.845 19.000 0.014 0.000 0.784 51 A HN 0.711 nan 8.150 nan 0.000 0.472 52 I N -5.784 114.782 120.570 -0.008 0.000 3.974 52 I HA 0.520 4.690 4.170 -0.000 0.000 0.334 52 I C 0.999 177.114 176.117 -0.002 0.000 1.437 52 I CA 0.368 61.662 61.300 -0.010 0.000 1.113 52 I CB 0.020 38.006 38.000 -0.024 0.000 1.063 52 I HN 0.222 nan 8.210 nan 0.000 0.400 53 G N 2.277 111.082 108.800 0.008 0.000 2.147 53 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 53 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 53 G C 0.211 175.124 174.900 0.022 0.000 1.005 53 G CA 0.541 45.651 45.100 0.018 0.000 0.713 53 G HN 0.761 nan 8.290 nan 0.000 0.515 54 T N -2.495 112.069 114.554 0.015 0.000 2.949 54 T HA 0.718 5.067 4.350 -0.000 0.000 0.287 54 T C 0.301 175.027 174.700 0.044 0.000 1.034 54 T CA -0.740 61.373 62.100 0.021 0.000 1.018 54 T CB 2.270 71.137 68.868 -0.001 0.000 1.135 54 T HN 1.115 nan 8.240 nan 0.000 0.532 55 L N 2.219 123.478 121.223 0.060 0.000 2.559 55 L HA 0.199 4.539 4.340 -0.000 0.000 0.274 55 L C 0.316 177.246 176.870 0.100 0.000 1.205 55 L CA 0.284 55.183 54.840 0.098 0.000 0.907 55 L CB -0.804 41.307 42.059 0.086 0.000 1.153 55 L HN 0.879 nan 8.230 nan 0.000 0.490 56 H N 3.386 122.489 119.070 0.056 0.000 2.886 56 H HA 0.202 4.758 4.556 -0.000 0.000 0.329 56 H C 1.319 176.676 175.328 0.048 0.000 1.044 56 H CA 0.885 56.955 56.048 0.036 0.000 1.456 56 H CB 1.197 30.991 29.762 0.054 0.000 1.464 56 H HN 0.866 nan 8.280 nan 0.000 0.573 57 G N 2.949 111.729 108.800 -0.033 0.000 2.462 57 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 57 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 57 G C 1.662 176.761 174.900 0.333 0.000 1.121 57 G CA 0.546 45.680 45.100 0.057 0.000 0.758 57 G HN 0.762 nan 8.290 nan 0.000 0.559 58 G N 0.555 109.685 108.800 0.550 0.000 2.403 58 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 58 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 58 G C 1.658 176.694 174.900 0.227 0.000 1.154 58 G CA 0.841 46.135 45.100 0.323 0.000 0.784 58 G HN 0.365 nan 8.290 nan 0.000 0.538 59 L N 1.170 122.523 121.223 0.217 0.000 2.056 59 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 59 L C 2.875 179.818 176.870 0.123 0.000 1.078 59 L CA 2.266 57.190 54.840 0.139 0.000 0.749 59 L CB -1.037 41.096 42.059 0.123 0.000 0.901 59 L HN 0.162 nan 8.230 nan 0.000 0.433 60 T N -0.050 114.608 114.554 0.173 0.000 2.684 60 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 60 T C 1.912 176.669 174.700 0.094 0.000 1.036 60 T CA 1.473 63.660 62.100 0.143 0.000 1.148 60 T CB -0.546 68.483 68.868 0.268 0.000 0.863 60 T HN 0.523 nan 8.240 nan 0.000 0.436 61 A N 1.166 124.071 122.820 0.141 0.000 1.940 61 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 61 A C 2.551 180.155 177.584 0.033 0.000 1.176 61 A CA 2.136 54.215 52.037 0.070 0.000 0.631 61 A CB -1.187 17.878 19.000 0.107 0.000 0.814 61 A HN 0.491 nan 8.150 nan 0.000 0.446 62 T N 0.319 114.926 114.554 0.088 0.000 2.777 62 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 62 T C 1.805 176.527 174.700 0.038 0.000 1.040 62 T CA 1.337 63.496 62.100 0.100 0.000 1.141 62 T CB -0.355 68.624 68.868 0.184 0.000 0.868 62 T HN 0.365 nan 8.240 nan 0.000 0.444 63 L N 0.705 121.940 121.223 0.020 0.000 2.012 63 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 63 L C 2.672 179.536 176.870 -0.010 0.000 1.073 63 L CA 0.976 55.814 54.840 -0.003 0.000 0.748 63 L CB -0.769 41.282 42.059 -0.014 0.000 0.891 63 L HN 0.129 nan 8.230 nan 0.000 0.431 64 V N -0.184 119.713 119.914 -0.028 0.000 2.287 64 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 64 V C 2.326 178.375 176.094 -0.076 0.000 1.053 64 V CA 2.172 64.440 62.300 -0.053 0.000 1.027 64 V CB -0.503 31.267 31.823 -0.088 0.000 0.646 64 V HN 0.520 nan 8.190 nan 0.000 0.447 65 D N 0.039 120.353 120.400 -0.142 0.000 2.087 65 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 65 D C 2.069 178.387 176.300 0.030 0.000 0.993 65 D CA 1.820 55.708 54.000 -0.188 0.000 0.828 65 D CB -0.340 40.376 40.800 -0.141 0.000 0.968 65 D HN 0.497 nan 8.370 nan 0.000 0.448 66 N N -0.404 118.315 118.700 0.033 0.000 2.171 66 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 66 N C 2.189 177.729 175.510 0.049 0.000 1.021 66 N CA 0.647 53.727 53.050 0.051 0.000 0.854 66 N CB 0.172 38.682 38.487 0.037 0.000 0.994 66 N HN 0.249 nan 8.380 nan 0.000 0.426 67 I N 0.987 121.579 120.570 0.036 0.000 2.353 67 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 67 I C 2.580 178.728 176.117 0.051 0.000 1.119 67 I CA 0.744 62.065 61.300 0.034 0.000 1.417 67 I CB -0.330 37.683 38.000 0.021 0.000 1.078 67 I HN 0.168 nan 8.210 nan 0.000 0.421 68 S N 0.080 115.826 115.700 0.076 0.000 2.382 68 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 68 S C 1.986 176.633 174.600 0.079 0.000 1.027 68 S CA 1.781 60.039 58.200 0.096 0.000 0.991 68 S CB -0.991 62.321 63.200 0.186 0.000 0.823 68 S HN 0.359 nan 8.310 nan 0.000 0.469 69 T N 2.698 117.312 114.554 0.101 0.000 2.746 69 T HA 0.038 4.388 4.350 -0.000 0.000 0.267 69 T C 1.842 176.561 174.700 0.032 0.000 1.039 69 T CA 1.711 63.847 62.100 0.060 0.000 1.142 69 T CB -0.467 68.451 68.868 0.083 0.000 0.866 69 T HN 0.400 nan 8.240 nan 0.000 0.444 70 M N 1.050 120.672 119.600 0.036 0.000 2.108 70 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 70 M C 2.820 179.133 176.300 0.022 0.000 1.066 70 M CA 1.698 57.013 55.300 0.025 0.000 1.107 70 M CB -0.533 32.082 32.600 0.024 0.000 1.356 70 M HN 0.310 nan 8.290 nan 0.000 0.406 71 A N 0.439 123.275 122.820 0.027 0.000 1.933 71 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 71 A C 2.110 179.702 177.584 0.014 0.000 1.175 71 A CA 1.424 53.478 52.037 0.028 0.000 0.628 71 A CB -0.904 18.120 19.000 0.039 0.000 0.814 71 A HN 0.467 nan 8.150 nan 0.000 0.444 72 L N -0.632 120.592 121.223 0.002 0.000 2.093 72 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 72 L C 2.438 179.301 176.870 -0.012 0.000 1.085 72 L CA 0.799 55.629 54.840 -0.016 0.000 0.755 72 L CB -0.484 41.550 42.059 -0.042 0.000 0.904 72 L HN 0.376 nan 8.230 nan 0.000 0.435 73 L N -0.942 120.278 121.223 -0.004 0.000 2.127 73 L HA -0.238 4.101 4.340 -0.000 0.000 0.211 73 L C 1.653 178.523 176.870 0.000 0.000 1.089 73 L CA 0.714 55.553 54.840 -0.003 0.000 0.757 73 L CB -0.592 41.469 42.059 0.003 0.000 0.899 73 L HN 0.377 nan 8.230 nan 0.000 0.434 74 C N 0.669 119.972 119.300 0.005 0.000 2.329 74 C HA 0.177 4.637 4.460 -0.000 0.000 0.399 74 C C 1.296 176.290 174.990 0.008 0.000 1.323 74 C CA -0.375 58.648 59.018 0.008 0.000 1.721 74 C CB -1.961 25.787 27.740 0.014 0.000 2.124 74 C HN 0.465 nan 8.230 nan 0.000 0.585 75 T N -4.018 110.537 114.554 0.002 0.000 2.926 75 T HA 0.367 4.717 4.350 -0.000 0.000 0.289 75 T C 0.767 175.466 174.700 -0.002 0.000 1.054 75 T CA -0.534 61.567 62.100 0.002 0.000 1.015 75 T CB 1.375 70.241 68.868 -0.003 0.000 1.167 75 T HN 0.305 nan 8.240 nan 0.000 0.526 76 E N 0.082 120.281 120.200 -0.001 0.000 2.070 76 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 76 E C 2.236 178.831 176.600 -0.008 0.000 1.004 76 E CA 1.248 57.646 56.400 -0.003 0.000 0.805 76 E CB -0.082 29.617 29.700 -0.002 0.000 0.744 76 E HN 0.598 nan 8.360 nan 0.000 0.451 77 R N -0.109 120.383 120.500 -0.013 0.000 2.075 77 R HA -0.107 4.232 4.340 -0.000 0.000 0.232 77 R C 1.342 177.629 176.300 -0.021 0.000 1.126 77 R CA 1.357 57.445 56.100 -0.020 0.000 0.963 77 R CB -0.204 30.079 30.300 -0.029 0.000 0.858 77 R HN 0.312 nan 8.270 nan 0.000 0.435 78 G N -0.680 108.108 108.800 -0.020 0.000 2.179 78 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 78 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 78 G C -0.087 174.799 174.900 -0.023 0.000 1.010 78 G CA 0.334 45.423 45.100 -0.017 0.000 0.736 78 G HN 0.657 nan 8.290 nan 0.000 0.513 79 A N 0.397 123.196 122.820 -0.036 0.000 2.289 79 A HA 0.774 5.093 4.320 -0.000 0.000 0.298 79 A C -0.171 177.382 177.584 -0.051 0.000 1.208 79 A CA -0.792 51.218 52.037 -0.046 0.000 0.845 79 A CB 1.052 20.013 19.000 -0.064 0.000 1.125 79 A HN 0.135 nan 8.150 nan 0.000 0.517 80 P HA 0.128 nan 4.420 nan 0.000 0.230 80 P C 0.947 178.212 177.300 -0.058 0.000 1.168 80 P CA 1.244 64.322 63.100 -0.037 0.000 0.793 80 P CB 0.022 31.716 31.700 -0.011 0.000 0.851 81 G N 0.141 108.902 108.800 -0.065 0.000 2.752 81 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.234 81 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.234 81 G C -0.438 174.444 174.900 -0.030 0.000 1.367 81 G CA -0.133 44.920 45.100 -0.079 0.000 0.879 81 G HN 0.492 nan 8.290 nan 0.000 0.563 82 V N -3.332 116.580 119.914 -0.005 0.000 2.735 82 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 82 V C 0.504 176.614 176.094 0.026 0.000 1.061 82 V CA -0.013 62.306 62.300 0.032 0.000 0.913 82 V CB 1.658 33.515 31.823 0.057 0.000 1.005 82 V HN 1.593 nan 8.190 nan 0.000 0.428 83 S N 2.543 118.289 115.700 0.076 0.000 2.549 83 S HA 0.375 4.845 4.470 -0.000 0.000 0.286 83 S C 0.756 175.397 174.600 0.067 0.000 1.314 83 S CA -0.141 58.143 58.200 0.139 0.000 1.062 83 S CB 1.458 64.831 63.200 0.288 0.000 0.865 83 S HN 0.784 nan 8.310 nan 0.000 0.498 84 V N 1.497 121.438 119.914 0.045 0.000 2.996 84 V HA 0.251 4.371 4.120 -0.000 0.000 0.235 84 V C 0.245 176.369 176.094 0.051 0.000 1.205 84 V CA 0.647 62.961 62.300 0.024 0.000 1.225 84 V CB 0.131 31.949 31.823 -0.009 0.000 0.995 84 V HN 0.706 nan 8.190 nan 0.000 0.484 85 D N -0.071 120.381 120.400 0.086 0.000 2.934 85 D HA 0.576 5.216 4.640 -0.000 0.000 0.230 85 D C -1.216 175.179 176.300 0.158 0.000 1.204 85 D CA -0.150 53.908 54.000 0.096 0.000 0.873 85 D CB 2.922 43.772 40.800 0.084 0.000 1.645 85 D HN 0.095 nan 8.370 nan 0.000 0.502 86 M N 2.251 121.912 119.600 0.101 0.000 2.446 86 M HA 0.333 4.813 4.480 -0.000 0.000 0.294 86 M C -2.072 174.246 176.300 0.030 0.000 1.158 86 M CA -0.509 54.830 55.300 0.066 0.000 0.899 86 M CB 2.352 34.922 32.600 -0.050 0.000 1.687 86 M HN 0.381 nan 8.290 nan 0.000 0.455 87 N N 3.445 122.155 118.700 0.016 0.000 2.284 87 N HA 0.821 5.561 4.740 -0.000 0.000 0.289 87 N C -1.924 173.556 175.510 -0.050 0.000 1.179 87 N CA -0.682 52.368 53.050 -0.000 0.000 0.774 87 N CB 1.812 40.307 38.487 0.013 0.000 1.548 87 N HN 0.529 nan 8.380 nan 0.000 0.473 88 I N -0.116 120.404 120.570 -0.084 0.000 2.656 88 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 88 I C -0.816 175.123 176.117 -0.296 0.000 1.144 88 I CA -0.369 60.780 61.300 -0.251 0.000 1.038 88 I CB 2.592 40.356 38.000 -0.394 0.000 1.244 88 I HN 0.543 nan 8.210 nan 0.000 0.420 89 T N 4.354 118.709 114.554 -0.332 0.000 2.807 89 T HA 0.559 4.909 4.350 -0.000 0.000 0.279 89 T C -1.193 173.336 174.700 -0.284 0.000 0.993 89 T CA -0.467 61.519 62.100 -0.190 0.000 0.970 89 T CB 0.678 69.504 68.868 -0.069 0.000 0.950 89 T HN 0.204 nan 8.240 nan 0.000 0.441 90 Y N 2.649 122.953 120.300 0.006 0.000 2.402 90 Y HA 0.349 4.899 4.550 -0.001 0.000 0.332 90 Y C 0.851 176.753 175.900 0.003 0.000 0.960 90 Y CA -0.857 57.245 58.100 0.004 0.000 1.228 90 Y CB 1.249 39.709 38.460 -0.001 0.000 1.120 90 Y HN 0.551 nan 8.280 nan 0.000 0.491 91 M N 0.822 120.488 119.600 0.111 0.000 2.552 91 M HA 0.096 4.576 4.480 -0.000 0.000 0.264 91 M C 0.157 176.494 176.300 0.062 0.000 1.159 91 M CA 0.469 55.809 55.300 0.066 0.000 1.176 91 M CB 0.443 33.063 32.600 0.033 0.000 1.327 91 M HN 0.498 nan 8.290 nan 0.000 0.481 92 S N -1.105 114.637 115.700 0.069 0.000 2.537 92 S HA 0.737 5.207 4.470 -0.000 0.000 0.270 92 S C -3.015 171.621 174.600 0.061 0.000 1.142 92 S CA -1.419 56.812 58.200 0.052 0.000 0.870 92 S CB 1.370 64.592 63.200 0.036 0.000 1.112 92 S HN -0.158 nan 8.310 nan 0.000 0.466 93 P HA 0.527 nan 4.420 nan 0.000 0.274 93 P C -1.071 176.252 177.300 0.039 0.000 1.231 93 P CA -0.373 62.750 63.100 0.038 0.000 0.790 93 P CB 0.566 32.276 31.700 0.017 0.000 0.951 94 A N 2.503 125.350 122.820 0.044 0.000 2.288 94 A HA 0.470 4.790 4.320 -0.000 0.000 0.320 94 A C -0.144 177.462 177.584 0.037 0.000 1.217 94 A CA -0.603 51.458 52.037 0.039 0.000 0.840 94 A CB 0.353 19.378 19.000 0.043 0.000 1.179 94 A HN 0.427 nan 8.150 nan 0.000 0.504 95 K N 1.846 122.264 120.400 0.031 0.000 2.095 95 K HA 0.496 4.815 4.320 -0.000 0.000 0.252 95 K C -0.523 176.100 176.600 0.038 0.000 0.977 95 K CA -0.624 55.681 56.287 0.030 0.000 0.900 95 K CB 1.354 33.867 32.500 0.022 0.000 1.060 95 K HN 0.654 nan 8.250 nan 0.000 0.449 96 L N 1.658 122.905 121.223 0.039 0.000 2.578 96 L HA -0.132 4.208 4.340 -0.000 0.000 0.279 96 L C 1.259 178.151 176.870 0.037 0.000 1.227 96 L CA 1.379 56.245 54.840 0.044 0.000 0.900 96 L CB -0.036 42.043 42.059 0.033 0.000 1.144 96 L HN 1.116 nan 8.230 nan 0.000 0.496 97 G N 2.211 111.038 108.800 0.044 0.000 2.217 97 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 97 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 97 G C 0.247 175.165 174.900 0.030 0.000 0.990 97 G CA 0.216 45.336 45.100 0.034 0.000 0.627 97 G HN 0.643 nan 8.290 nan 0.000 0.522 98 E N 1.317 121.536 120.200 0.031 0.000 2.338 98 E HA 0.367 4.716 4.350 -0.000 0.000 0.272 98 E C -0.751 175.861 176.600 0.021 0.000 1.029 98 E CA -0.568 55.847 56.400 0.024 0.000 0.872 98 E CB 0.364 30.078 29.700 0.023 0.000 1.015 98 E HN 0.257 nan 8.360 nan 0.000 0.417 99 D N 4.774 125.183 120.400 0.015 0.000 2.277 99 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 99 D C 0.147 176.449 176.300 0.004 0.000 1.134 99 D CA -0.081 53.924 54.000 0.009 0.000 0.863 99 D CB 0.911 41.715 40.800 0.008 0.000 1.143 99 D HN 0.416 nan 8.370 nan 0.000 0.458 100 I N -1.546 119.022 120.570 -0.005 0.000 2.693 100 I HA 0.614 4.784 4.170 -0.000 0.000 0.303 100 I C -0.857 175.254 176.117 -0.010 0.000 1.025 100 I CA -1.007 60.289 61.300 -0.007 0.000 1.086 100 I CB 2.050 40.044 38.000 -0.011 0.000 1.268 100 I HN -0.084 nan 8.210 nan 0.000 0.440 101 V N 5.706 125.617 119.914 -0.005 0.000 2.495 101 V HA 0.486 4.605 4.120 -0.000 0.000 0.298 101 V C -0.286 175.807 176.094 -0.001 0.000 1.031 101 V CA -0.370 61.928 62.300 -0.003 0.000 0.871 101 V CB 1.549 33.373 31.823 0.001 0.000 0.988 101 V HN 0.541 nan 8.190 nan 0.000 0.432 102 I N 3.551 124.121 120.570 -0.001 0.000 2.382 102 I HA 0.471 4.641 4.170 -0.000 0.000 0.286 102 I C 0.143 176.271 176.117 0.018 0.000 1.002 102 I CA 0.100 61.403 61.300 0.005 0.000 1.135 102 I CB 1.923 39.921 38.000 -0.004 0.000 1.288 102 I HN 0.519 nan 8.210 nan 0.000 0.448 103 T N 5.508 120.081 114.554 0.032 0.000 2.791 103 T HA 0.775 5.125 4.350 -0.000 0.000 0.288 103 T C -0.232 174.525 174.700 0.094 0.000 0.999 103 T CA -0.615 61.517 62.100 0.053 0.000 0.952 103 T CB 1.312 70.207 68.868 0.046 0.000 0.938 103 T HN 0.622 nan 8.240 nan 0.000 0.444 104 A N 3.944 126.824 122.820 0.099 0.000 2.342 104 A HA 0.800 5.120 4.320 -0.000 0.000 0.323 104 A C -0.499 177.191 177.584 0.176 0.000 1.125 104 A CA -0.839 51.263 52.037 0.109 0.000 0.785 104 A CB 0.768 19.805 19.000 0.062 0.000 1.221 104 A HN 0.964 nan 8.150 nan 0.000 0.463 105 H N 0.143 119.230 119.070 0.028 0.000 2.851 105 H HA 0.620 5.176 4.556 0.000 0.000 0.372 105 H C -1.701 173.649 175.328 0.037 0.000 1.158 105 H CA -1.059 55.005 56.048 0.027 0.000 1.159 105 H CB 0.755 30.529 29.762 0.021 0.000 1.757 105 H HN 0.300 nan 8.280 nan 0.000 0.546 106 V N 3.983 123.931 119.914 0.056 0.000 2.488 106 V HA 0.015 4.135 4.120 -0.000 0.000 0.277 106 V C 1.621 177.740 176.094 0.042 0.000 1.046 106 V CA -0.262 62.046 62.300 0.013 0.000 0.986 106 V CB 0.713 32.558 31.823 0.036 0.000 0.989 106 V HN 0.711 nan 8.190 nan 0.000 0.475 107 L N 3.338 124.569 121.223 0.013 0.000 2.162 107 L HA 0.211 4.551 4.340 -0.000 0.000 0.205 107 L C 0.867 177.786 176.870 0.082 0.000 1.086 107 L CA 0.765 55.636 54.840 0.051 0.000 0.778 107 L CB -0.012 42.054 42.059 0.013 0.000 0.928 107 L HN 0.691 nan 8.230 nan 0.000 0.446 108 K N -0.342 120.144 120.400 0.143 0.000 2.583 108 K HA 0.275 4.595 4.320 -0.000 0.000 0.260 108 K C -1.502 175.228 176.600 0.218 0.000 0.931 108 K CA -0.434 55.954 56.287 0.169 0.000 0.849 108 K CB 1.450 34.038 32.500 0.146 0.000 1.347 108 K HN -0.169 nan 8.250 nan 0.000 0.425 109 Q N 2.253 122.128 119.800 0.124 0.000 2.330 109 Q HA 0.525 4.865 4.340 -0.000 0.000 0.269 109 Q C -0.614 175.426 176.000 0.067 0.000 1.022 109 Q CA -0.894 54.949 55.803 0.067 0.000 0.796 109 Q CB 2.163 30.913 28.738 0.019 0.000 1.271 109 Q HN 0.884 nan 8.270 nan 0.000 0.450 110 G N 1.077 109.908 108.800 0.052 0.000 2.938 110 G HA2 0.189 4.149 3.960 -0.000 0.000 0.258 110 G HA3 0.189 4.149 3.960 -0.000 0.000 0.258 110 G C 0.299 175.194 174.900 -0.008 0.000 1.356 110 G CA -0.308 44.819 45.100 0.045 0.000 1.052 110 G HN 0.601 nan 8.290 nan 0.000 0.550 111 K N -1.467 118.930 120.400 -0.005 0.000 2.026 111 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 111 K C 2.088 178.646 176.600 -0.070 0.000 1.048 111 K CA 2.210 58.480 56.287 -0.028 0.000 0.929 111 K CB -0.107 32.386 32.500 -0.012 0.000 0.713 111 K HN 0.527 nan 8.250 nan 0.000 0.439 112 T N -2.690 111.820 114.554 -0.073 0.000 3.004 112 T HA 0.318 4.668 4.350 -0.000 0.000 0.266 112 T C 0.301 174.886 174.700 -0.191 0.000 0.986 112 T CA -0.600 61.410 62.100 -0.150 0.000 0.902 112 T CB 0.248 69.082 68.868 -0.056 0.000 1.118 112 T HN -0.042 nan 8.240 nan 0.000 0.522 113 L N 1.363 122.488 121.223 -0.163 0.000 2.388 113 L HA 0.884 5.224 4.340 -0.000 0.000 0.264 113 L C -0.675 175.943 176.870 -0.419 0.000 0.998 113 L CA -1.385 53.262 54.840 -0.323 0.000 0.817 113 L CB 2.207 44.052 42.059 -0.356 0.000 1.338 113 L HN 0.207 nan 8.230 nan 0.000 0.414 114 A N 1.990 124.462 122.820 -0.581 0.000 2.401 114 A HA 0.908 5.228 4.320 -0.000 0.000 0.310 114 A C -1.529 175.642 177.584 -0.688 0.000 1.075 114 A CA -0.344 51.419 52.037 -0.455 0.000 0.746 114 A CB 1.161 20.012 19.000 -0.248 0.000 1.277 114 A HN 0.475 nan 8.150 nan 0.000 0.425 115 F N 0.735 120.638 119.950 -0.078 0.000 2.529 115 F HA 0.672 5.198 4.527 -0.001 0.000 0.320 115 F C 0.673 176.415 175.800 -0.096 0.000 1.118 115 F CA -0.170 57.783 58.000 -0.079 0.000 0.915 115 F CB 2.879 41.847 39.000 -0.053 0.000 1.161 115 F HN 0.669 nan 8.300 nan 0.000 0.445 116 T N -1.286 113.299 114.554 0.052 0.000 2.896 116 T HA 0.744 5.094 4.350 -0.000 0.000 0.297 116 T C -0.977 173.678 174.700 -0.074 0.000 1.108 116 T CA -0.918 61.156 62.100 -0.044 0.000 1.004 116 T CB 1.900 70.750 68.868 -0.029 0.000 1.159 116 T HN 0.546 nan 8.240 nan 0.000 0.499 117 S N 0.265 115.819 115.700 -0.244 0.000 2.548 117 S HA 0.762 5.232 4.470 -0.000 0.000 0.286 117 S C -1.392 173.143 174.600 -0.108 0.000 1.098 117 S CA -0.575 57.510 58.200 -0.193 0.000 0.930 117 S CB 1.274 64.307 63.200 -0.280 0.000 1.070 117 S HN 0.823 nan 8.310 nan 0.000 0.480 118 V N 3.646 123.551 119.914 -0.014 0.000 2.638 118 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 118 V C -1.342 174.766 176.094 0.023 0.000 1.052 118 V CA -0.863 61.452 62.300 0.024 0.000 0.885 118 V CB 2.156 33.984 31.823 0.008 0.000 0.999 118 V HN 0.833 nan 8.190 nan 0.000 0.424 119 D N 3.471 123.898 120.400 0.045 0.000 2.278 119 D HA 0.686 5.326 4.640 -0.000 0.000 0.245 119 D C -0.803 175.504 176.300 0.011 0.000 1.052 119 D CA -0.210 53.804 54.000 0.024 0.000 0.834 119 D CB 2.144 42.967 40.800 0.038 0.000 1.194 119 D HN 0.240 nan 8.370 nan 0.000 0.481 120 L N 2.044 123.265 121.223 -0.004 0.000 2.296 120 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 120 L C 0.564 177.436 176.870 0.003 0.000 1.023 120 L CA -0.322 54.517 54.840 -0.002 0.000 0.812 120 L CB 1.639 43.695 42.059 -0.005 0.000 1.223 120 L HN 0.421 nan 8.230 nan 0.000 0.421 121 T N -1.146 113.411 114.554 0.005 0.000 2.916 121 T HA 0.405 4.754 4.350 -0.000 0.000 0.292 121 T C -0.353 174.351 174.700 0.007 0.000 1.055 121 T CA -0.967 61.137 62.100 0.007 0.000 1.009 121 T CB 1.604 70.476 68.868 0.006 0.000 1.118 121 T HN 0.396 nan 8.240 nan 0.000 0.497 122 N N 1.267 119.973 118.700 0.009 0.000 2.475 122 N HA 0.052 4.792 4.740 -0.000 0.000 0.267 122 N C 0.951 176.465 175.510 0.006 0.000 1.169 122 N CA -0.126 52.929 53.050 0.009 0.000 0.947 122 N CB 1.401 39.895 38.487 0.011 0.000 1.061 122 N HN 0.858 nan 8.380 nan 0.000 0.466 123 K N 3.573 123.976 120.400 0.005 0.000 2.063 123 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 123 K C 1.583 178.185 176.600 0.004 0.000 1.048 123 K CA 1.551 57.840 56.287 0.004 0.000 0.928 123 K CB -0.094 32.408 32.500 0.004 0.000 0.713 123 K HN 0.654 nan 8.250 nan 0.000 0.442 124 A N 0.224 123.047 122.820 0.006 0.000 1.898 124 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 124 A C 2.096 179.683 177.584 0.005 0.000 1.181 124 A CA 2.214 54.254 52.037 0.005 0.000 0.620 124 A CB -0.678 18.326 19.000 0.006 0.000 0.819 124 A HN 0.608 nan 8.150 nan 0.000 0.442 125 T N -5.858 108.699 114.554 0.005 0.000 2.990 125 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 125 T C 1.481 176.184 174.700 0.004 0.000 1.041 125 T CA 1.112 63.215 62.100 0.005 0.000 1.010 125 T CB 0.280 69.151 68.868 0.006 0.000 1.003 125 T HN 1.711 nan 8.240 nan 0.000 0.499 126 G N 1.448 110.251 108.800 0.004 0.000 2.189 126 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.267 126 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.267 126 G C 0.050 174.953 174.900 0.005 0.000 0.975 126 G CA 0.256 45.358 45.100 0.003 0.000 0.644 126 G HN 0.669 nan 8.290 nan 0.000 0.537 127 K N -0.035 120.369 120.400 0.007 0.000 2.401 127 K HA 0.470 4.790 4.320 -0.000 0.000 0.278 127 K C 0.581 177.187 176.600 0.010 0.000 1.018 127 K CA -0.781 55.511 56.287 0.009 0.000 0.981 127 K CB 0.468 32.974 32.500 0.010 0.000 0.933 127 K HN 0.186 nan 8.250 nan 0.000 0.477 128 L N 5.155 126.383 121.223 0.010 0.000 2.477 128 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 128 L C 0.886 177.765 176.870 0.015 0.000 1.157 128 L CA 0.777 55.623 54.840 0.009 0.000 0.889 128 L CB 0.048 42.111 42.059 0.007 0.000 1.158 128 L HN 0.730 nan 8.230 nan 0.000 0.473 129 I N 3.566 124.146 120.570 0.016 0.000 2.385 129 I HA 0.170 4.340 4.170 -0.000 0.000 0.244 129 I C 0.778 176.911 176.117 0.026 0.000 1.089 129 I CA 0.782 62.101 61.300 0.032 0.000 1.410 129 I CB -0.022 37.999 38.000 0.035 0.000 1.117 129 I HN 0.727 nan 8.210 nan 0.000 0.429 130 A N 0.055 122.865 122.820 -0.017 0.000 2.612 130 A HA 0.634 4.954 4.320 -0.000 0.000 0.293 130 A C -1.252 176.276 177.584 -0.094 0.000 1.075 130 A CA -0.387 51.592 52.037 -0.096 0.000 0.680 130 A CB 1.688 20.583 19.000 -0.176 0.000 1.279 130 A HN 0.149 nan 8.150 nan 0.000 0.411 131 Q N 0.316 120.038 119.800 -0.129 0.000 2.347 131 Q HA 0.619 4.959 4.340 -0.000 0.000 0.271 131 Q C -0.466 175.465 176.000 -0.115 0.000 1.064 131 Q CA -0.495 55.258 55.803 -0.083 0.000 0.800 131 Q CB 2.269 30.982 28.738 -0.041 0.000 1.304 131 Q HN 1.336 nan 8.270 nan 0.000 0.438 132 G N 2.321 111.074 108.800 -0.078 0.000 2.574 132 G HA2 0.655 4.615 3.960 -0.000 0.000 0.299 132 G HA3 0.655 4.615 3.960 -0.000 0.000 0.299 132 G C -1.646 173.241 174.900 -0.022 0.000 1.298 132 G CA -0.593 44.463 45.100 -0.073 0.000 0.952 132 G HN 0.536 nan 8.290 nan 0.000 0.477 133 R N -0.379 120.124 120.500 0.006 0.000 2.686 133 R HA 0.532 4.872 4.340 -0.000 0.000 0.286 133 R C -1.565 174.814 176.300 0.131 0.000 0.969 133 R CA -0.800 55.332 56.100 0.053 0.000 0.898 133 R CB 1.937 32.267 30.300 0.049 0.000 1.183 133 R HN 0.750 nan 8.270 nan 0.000 0.456 134 H N 1.700 120.777 119.070 0.012 0.000 2.934 134 H HA 0.302 4.857 4.556 -0.000 0.000 0.340 134 H C -1.472 173.855 175.328 -0.000 0.000 1.008 134 H CA -0.558 55.492 56.048 0.004 0.000 1.317 134 H CB 1.954 31.709 29.762 -0.013 0.000 1.670 134 H HN 0.477 nan 8.280 nan 0.000 0.516 135 T N 5.747 120.294 114.554 -0.011 0.000 2.794 135 T HA 0.347 4.697 4.350 -0.000 0.000 0.280 135 T C -0.482 174.019 174.700 -0.331 0.000 0.987 135 T CA -0.763 61.207 62.100 -0.217 0.000 0.993 135 T CB 1.301 70.122 68.868 -0.077 0.000 0.939 135 T HN 0.470 nan 8.240 nan 0.000 0.449 136 K N 1.572 121.712 120.400 -0.434 0.000 2.385 136 K HA 0.412 4.732 4.320 -0.000 0.000 0.248 136 K C -0.969 175.499 176.600 -0.219 0.000 0.955 136 K CA -1.013 55.086 56.287 -0.313 0.000 0.816 136 K CB 2.052 34.336 32.500 -0.361 0.000 1.250 136 K HN 0.649 nan 8.250 nan 0.000 0.434 137 H N 2.110 121.066 119.070 -0.190 0.000 2.489 137 H HA 0.355 4.912 4.556 0.000 0.000 0.322 137 H C -1.109 174.150 175.328 -0.116 0.000 1.091 137 H CA -0.440 55.520 56.048 -0.146 0.000 1.291 137 H CB 0.548 30.253 29.762 -0.095 0.000 1.436 137 H HN 0.323 nan 8.280 nan 0.000 0.480 138 L N 5.060 125.907 121.223 -0.627 0.000 2.295 138 L HA 0.509 4.849 4.340 -0.000 0.000 0.285 138 L C 1.040 177.579 176.870 -0.551 0.000 1.035 138 L CA -0.696 53.885 54.840 -0.432 0.000 0.806 138 L CB 1.749 43.647 42.059 -0.268 0.000 1.214 138 L HN 0.783 nan 8.230 nan 0.000 0.426 139 G N 0.000 108.628 108.800 -0.286 0.000 5.446 139 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 139 G CA 0.000 45.007 45.100 -0.155 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925