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 3i3g_1_A DATA FIRST_RESID 5 DATA SEQUENCE VDLELRVLEE SDLSSHLELL GHLTEAPPLS GVELANIADM RRRAGIVTKV DATA SEQUENCE FCHQPTGRIV GSASLMIQPK FTRGGRAVGH IEDVVVDPSY RGAGLGKALI DATA SEQUENCE MDLCEISRSK GCYKVILDSS EKSLPFYEKL GFRAHERQMR LDL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.176 176.094 0.137 0.000 1.182 5 V CA 0.000 62.358 62.300 0.096 0.000 1.235 5 V CB 0.000 31.877 31.823 0.091 0.000 1.184 6 D N 0.523 120.975 120.400 0.087 0.000 3.077 6 D HA -0.127 4.514 4.640 0.003 0.000 0.212 6 D C 0.073 176.399 176.300 0.043 0.000 1.125 6 D CA 1.328 55.349 54.000 0.034 0.000 0.970 6 D CB -1.182 39.618 40.800 0.001 0.000 1.110 6 D HN 0.641 nan 8.370 nan 0.000 0.419 7 L N 0.860 122.150 121.223 0.111 0.000 2.343 7 L HA 0.453 4.795 4.340 0.003 0.000 0.275 7 L C 0.784 177.758 176.870 0.174 0.000 1.056 7 L CA -0.423 54.512 54.840 0.158 0.000 0.804 7 L CB 1.365 43.525 42.059 0.168 0.000 1.203 7 L HN -0.020 nan 8.230 nan 0.000 0.440 8 E N 2.422 122.731 120.200 0.183 0.000 2.256 8 E HA 0.461 4.813 4.350 0.003 0.000 0.268 8 E C -1.456 175.140 176.600 -0.007 0.000 0.877 8 E CA -0.977 55.481 56.400 0.096 0.000 0.757 8 E CB 2.567 32.281 29.700 0.023 0.000 1.183 8 E HN 0.246 nan 8.360 nan 0.000 0.418 9 L N 3.995 125.118 121.223 -0.167 0.000 2.257 9 L HA 0.482 4.824 4.340 0.003 0.000 0.290 9 L C -0.547 176.166 176.870 -0.261 0.000 1.044 9 L CA 0.208 54.748 54.840 -0.500 0.000 0.810 9 L CB 0.137 41.804 42.059 -0.654 0.000 1.193 9 L HN 0.785 nan 8.230 nan 0.000 0.425 10 R N 3.078 123.438 120.500 -0.234 0.000 2.766 10 R HA 0.693 5.035 4.340 0.003 0.000 0.270 10 R C -1.535 174.687 176.300 -0.129 0.000 1.035 10 R CA -1.123 54.893 56.100 -0.141 0.000 0.911 10 R CB 0.774 31.018 30.300 -0.094 0.000 1.243 10 R HN 0.182 nan 8.270 nan 0.000 0.460 11 V N 1.719 121.576 119.914 -0.096 0.000 2.811 11 V HA 0.101 4.223 4.120 0.003 0.000 0.302 11 V C 0.454 176.490 176.094 -0.095 0.000 1.063 11 V CA -0.545 61.702 62.300 -0.089 0.000 1.088 11 V CB 0.936 32.718 31.823 -0.068 0.000 0.982 11 V HN 0.581 nan 8.190 nan 0.000 0.485 12 L N 5.547 126.699 121.223 -0.119 0.000 2.490 12 L HA 0.238 4.580 4.340 0.003 0.000 0.274 12 L C 0.358 177.161 176.870 -0.111 0.000 1.201 12 L CA 0.750 55.498 54.840 -0.153 0.000 0.869 12 L CB 0.028 41.934 42.059 -0.256 0.000 1.123 12 L HN 0.882 nan 8.230 nan 0.000 0.484 13 E N 2.393 122.538 120.200 -0.092 0.000 2.378 13 E HA 0.232 4.583 4.350 0.003 0.000 0.265 13 E C -0.065 176.504 176.600 -0.051 0.000 0.932 13 E CA -0.734 55.629 56.400 -0.062 0.000 0.795 13 E CB 1.018 30.692 29.700 -0.044 0.000 1.296 13 E HN 0.656 nan 8.360 nan 0.000 0.438 14 E N 0.786 120.966 120.200 -0.035 0.000 2.130 14 E HA -0.179 4.173 4.350 0.003 0.000 0.196 14 E C 1.303 177.896 176.600 -0.012 0.000 0.998 14 E CA 1.735 58.121 56.400 -0.022 0.000 0.806 14 E CB 0.014 29.705 29.700 -0.015 0.000 0.738 14 E HN 0.499 nan 8.360 nan 0.000 0.459 15 S N 0.707 116.400 115.700 -0.010 0.000 2.507 15 S HA -0.091 4.380 4.470 0.003 0.000 0.235 15 S C 0.827 175.431 174.600 0.008 0.000 0.988 15 S CA 0.861 59.061 58.200 -0.000 0.000 0.944 15 S CB 0.012 63.211 63.200 -0.001 0.000 0.762 15 S HN 0.324 nan 8.310 nan 0.000 0.526 16 D N 1.224 121.624 120.400 -0.000 0.000 2.346 16 D HA 0.156 4.798 4.640 0.003 0.000 0.206 16 D C 1.761 178.091 176.300 0.050 0.000 1.001 16 D CA 0.146 54.155 54.000 0.016 0.000 0.871 16 D CB -0.165 40.625 40.800 -0.017 0.000 0.943 16 D HN 0.320 nan 8.370 nan 0.000 0.518 17 L N 0.744 121.987 121.223 0.032 0.000 2.013 17 L HA -0.214 4.128 4.340 0.003 0.000 0.212 17 L C 2.401 179.332 176.870 0.102 0.000 1.073 17 L CA 1.101 55.981 54.840 0.066 0.000 0.753 17 L CB -0.581 41.498 42.059 0.034 0.000 0.890 17 L HN -0.034 nan 8.230 nan 0.000 0.432 18 S N -0.848 114.892 115.700 0.065 0.000 2.356 18 S HA -0.206 4.266 4.470 0.003 0.000 0.223 18 S C 2.203 176.841 174.600 0.062 0.000 1.032 18 S CA 1.671 59.903 58.200 0.054 0.000 1.005 18 S CB -0.238 62.983 63.200 0.036 0.000 0.867 18 S HN 0.407 nan 8.310 nan 0.000 0.449 19 S N 0.443 116.187 115.700 0.074 0.000 2.399 19 S HA -0.180 4.291 4.470 0.003 0.000 0.231 19 S C 1.875 176.535 174.600 0.100 0.000 1.022 19 S CA 1.087 59.333 58.200 0.077 0.000 0.983 19 S CB -0.503 62.743 63.200 0.077 0.000 0.803 19 S HN 0.685 nan 8.310 nan 0.000 0.480 20 H N 0.168 119.252 119.070 0.022 0.000 2.353 20 H HA -0.072 4.486 4.556 0.002 0.000 0.300 20 H C 2.214 177.556 175.328 0.024 0.000 1.090 20 H CA 1.701 57.762 56.048 0.023 0.000 1.327 20 H CB -0.293 29.477 29.762 0.014 0.000 1.383 20 H HN 0.428 nan 8.280 nan 0.000 0.508 21 L N 1.655 122.883 121.223 0.007 0.000 2.083 21 L HA -0.138 4.204 4.340 0.003 0.000 0.209 21 L C 2.488 179.314 176.870 -0.073 0.000 1.083 21 L CA 2.021 56.829 54.840 -0.053 0.000 0.752 21 L CB -0.758 41.305 42.059 0.007 0.000 0.899 21 L HN 0.329 nan 8.230 nan 0.000 0.433 22 E N -0.821 119.359 120.200 -0.033 0.000 2.077 22 E HA -0.275 4.077 4.350 0.003 0.000 0.193 22 E C 2.205 178.789 176.600 -0.027 0.000 0.989 22 E CA 1.513 57.892 56.400 -0.034 0.000 0.800 22 E CB -0.267 29.437 29.700 0.006 0.000 0.746 22 E HN 0.464 nan 8.360 nan 0.000 0.452 23 L N 0.930 122.161 121.223 0.013 0.000 2.012 23 L HA -0.172 4.169 4.340 0.003 0.000 0.210 23 L C 2.148 179.051 176.870 0.055 0.000 1.073 23 L CA 1.637 56.539 54.840 0.104 0.000 0.748 23 L CB -0.437 41.627 42.059 0.009 0.000 0.891 23 L HN 0.235 nan 8.230 nan 0.000 0.431 24 L N -0.411 120.738 121.223 -0.123 0.000 2.261 24 L HA -0.141 4.201 4.340 0.003 0.000 0.216 24 L C 2.432 179.257 176.870 -0.076 0.000 1.114 24 L CA 0.896 55.664 54.840 -0.120 0.000 0.777 24 L CB -1.337 40.608 42.059 -0.191 0.000 0.910 24 L HN 0.515 nan 8.230 nan 0.000 0.440 25 G N -1.259 107.469 108.800 -0.120 0.000 2.479 25 G HA2 -0.228 3.734 3.960 0.003 0.000 0.220 25 G HA3 -0.228 3.734 3.960 0.003 0.000 0.220 25 G C 1.306 176.072 174.900 -0.223 0.000 1.115 25 G CA 0.372 45.360 45.100 -0.186 0.000 0.757 25 G HN 0.468 nan 8.290 nan 0.000 0.560 26 H N -1.065 117.977 119.070 -0.046 0.000 2.548 26 H HA 0.134 4.692 4.556 0.003 0.000 0.268 26 H C 2.116 177.422 175.328 -0.038 0.000 0.975 26 H CA 0.689 56.714 56.048 -0.039 0.000 1.195 26 H CB 0.495 30.234 29.762 -0.040 0.000 1.397 26 H HN 0.382 nan 8.280 nan 0.000 0.572 27 L N -0.660 120.594 121.223 0.051 0.000 2.362 27 L HA 0.190 4.532 4.340 0.003 0.000 0.204 27 L C 0.788 177.661 176.870 0.005 0.000 1.060 27 L CA 1.025 55.880 54.840 0.025 0.000 0.827 27 L CB 0.789 42.856 42.059 0.014 0.000 1.027 27 L HN 0.066 nan 8.230 nan 0.000 0.474 28 T N -1.777 112.769 114.554 -0.013 0.000 2.661 28 T HA 0.166 4.517 4.350 0.003 0.000 0.305 28 T C -1.500 173.181 174.700 -0.032 0.000 1.441 28 T CA -0.654 61.436 62.100 -0.017 0.000 0.999 28 T CB 0.839 69.702 68.868 -0.009 0.000 1.650 28 T HN 0.141 nan 8.240 nan 0.000 0.489 29 E N 0.594 120.778 120.200 -0.026 0.000 2.493 29 E HA 0.384 4.735 4.350 0.003 0.000 0.255 29 E C -0.631 175.949 176.600 -0.033 0.000 0.999 29 E CA 0.130 56.513 56.400 -0.030 0.000 0.934 29 E CB 0.231 29.919 29.700 -0.020 0.000 0.940 29 E HN 0.631 nan 8.360 nan 0.000 0.473 30 A N 6.451 129.246 122.820 -0.043 0.000 3.370 30 A HA 0.300 4.622 4.320 0.003 0.000 0.295 30 A C -2.372 175.189 177.584 -0.038 0.000 1.030 30 A CA -1.137 50.875 52.037 -0.042 0.000 0.883 30 A CB 0.278 19.242 19.000 -0.060 0.000 1.191 30 A HN 0.505 nan 8.150 nan 0.000 0.507 31 P HA 0.294 nan 4.420 nan 0.000 0.269 31 P C -2.688 174.601 177.300 -0.018 0.000 1.217 31 P CA -0.621 62.466 63.100 -0.022 0.000 0.783 31 P CB -0.311 31.379 31.700 -0.016 0.000 0.898 32 P HA 0.189 nan 4.420 nan 0.000 0.266 32 P C -0.544 176.754 177.300 -0.004 0.000 1.195 32 P CA 0.527 63.621 63.100 -0.010 0.000 0.768 32 P CB 0.319 32.014 31.700 -0.009 0.000 0.838 33 L N 1.003 122.226 121.223 0.001 0.000 2.409 33 L HA 0.404 4.746 4.340 0.003 0.000 0.262 33 L C 0.479 177.353 176.870 0.007 0.000 0.992 33 L CA -0.892 53.951 54.840 0.004 0.000 0.817 33 L CB 2.189 44.253 42.059 0.008 0.000 1.350 33 L HN 0.369 nan 8.230 nan 0.000 0.411 34 S N 0.270 115.974 115.700 0.006 0.000 2.600 34 S HA 0.198 4.670 4.470 0.003 0.000 0.265 34 S C 1.218 175.823 174.600 0.009 0.000 1.325 34 S CA -0.030 58.174 58.200 0.007 0.000 1.002 34 S CB 1.384 64.587 63.200 0.005 0.000 0.921 34 S HN 0.822 nan 8.310 nan 0.000 0.554 35 G N 0.375 109.181 108.800 0.009 0.000 2.440 35 G HA2 -0.158 3.804 3.960 0.003 0.000 0.218 35 G HA3 -0.158 3.804 3.960 0.003 0.000 0.218 35 G C 1.194 176.099 174.900 0.008 0.000 1.154 35 G CA 0.877 45.983 45.100 0.010 0.000 0.767 35 G HN 0.624 nan 8.290 nan 0.000 0.552 36 V N 0.666 120.584 119.914 0.006 0.000 2.295 36 V HA -0.183 3.938 4.120 0.003 0.000 0.246 36 V C 2.711 178.808 176.094 0.005 0.000 1.049 36 V CA 2.312 64.614 62.300 0.005 0.000 1.024 36 V CB -0.497 31.328 31.823 0.003 0.000 0.648 36 V HN 0.490 nan 8.190 nan 0.000 0.447 37 E N -0.075 120.129 120.200 0.006 0.000 2.051 37 E HA -0.198 4.153 4.350 0.003 0.000 0.192 37 E C 2.254 178.860 176.600 0.010 0.000 0.991 37 E CA 1.285 57.689 56.400 0.007 0.000 0.799 37 E CB -0.225 29.479 29.700 0.007 0.000 0.748 37 E HN 0.486 nan 8.360 nan 0.000 0.449 38 L N 0.680 121.911 121.223 0.014 0.000 2.012 38 L HA -0.225 4.116 4.340 0.003 0.000 0.210 38 L C 2.622 179.500 176.870 0.014 0.000 1.073 38 L CA 1.141 55.993 54.840 0.021 0.000 0.748 38 L CB -0.519 41.557 42.059 0.028 0.000 0.891 38 L HN 0.160 nan 8.230 nan 0.000 0.431 39 A N 0.174 122.999 122.820 0.008 0.000 1.908 39 A HA -0.238 4.084 4.320 0.003 0.000 0.218 39 A C 2.049 179.634 177.584 0.001 0.000 1.181 39 A CA 2.113 54.151 52.037 0.002 0.000 0.627 39 A CB -0.623 18.378 19.000 0.001 0.000 0.818 39 A HN 0.447 nan 8.150 nan 0.000 0.445 40 N N 0.091 118.792 118.700 0.003 0.000 2.166 40 N HA -0.087 4.655 4.740 0.003 0.000 0.186 40 N C 1.596 177.108 175.510 0.002 0.000 1.019 40 N CA 1.509 54.560 53.050 0.001 0.000 0.856 40 N CB -0.471 38.018 38.487 0.002 0.000 0.993 40 N HN 0.594 nan 8.380 nan 0.000 0.426 41 I N 0.840 121.414 120.570 0.006 0.000 2.252 41 I HA -0.210 3.961 4.170 0.003 0.000 0.245 41 I C 2.256 178.376 176.117 0.006 0.000 1.102 41 I CA 0.940 62.246 61.300 0.009 0.000 1.385 41 I CB -0.329 37.682 38.000 0.017 0.000 1.064 41 I HN 0.053 nan 8.210 nan 0.000 0.414 42 A N 0.395 123.216 122.820 0.003 0.000 1.940 42 A HA -0.293 4.029 4.320 0.003 0.000 0.219 42 A C 1.893 179.470 177.584 -0.012 0.000 1.176 42 A CA 2.402 54.434 52.037 -0.009 0.000 0.631 42 A CB -0.770 18.219 19.000 -0.019 0.000 0.814 42 A HN 0.377 nan 8.150 nan 0.000 0.446 43 D N -0.979 119.416 120.400 -0.009 0.000 2.097 43 D HA -0.136 4.506 4.640 0.003 0.000 0.195 43 D C 2.127 178.423 176.300 -0.008 0.000 0.989 43 D CA 1.479 55.473 54.000 -0.009 0.000 0.827 43 D CB -0.118 40.678 40.800 -0.007 0.000 0.966 43 D HN 0.242 nan 8.370 nan 0.000 0.456 44 M N 0.081 119.678 119.600 -0.005 0.000 2.117 44 M HA -0.090 4.392 4.480 0.003 0.000 0.262 44 M C 2.105 178.401 176.300 -0.007 0.000 1.065 44 M CA 1.374 56.671 55.300 -0.005 0.000 1.114 44 M CB -0.876 31.723 32.600 -0.002 0.000 1.361 44 M HN 0.037 nan 8.290 nan 0.000 0.408 45 R N -0.460 120.037 120.500 -0.006 0.000 2.081 45 R HA -0.069 4.272 4.340 0.003 0.000 0.235 45 R C 2.396 178.689 176.300 -0.012 0.000 1.131 45 R CA 1.133 57.229 56.100 -0.007 0.000 0.960 45 R CB -0.243 30.055 30.300 -0.003 0.000 0.856 45 R HN 0.387 nan 8.270 nan 0.000 0.436 46 R N 0.105 120.596 120.500 -0.015 0.000 2.096 46 R HA -0.035 4.307 4.340 0.003 0.000 0.235 46 R C 2.221 178.512 176.300 -0.014 0.000 1.127 46 R CA 0.928 57.018 56.100 -0.017 0.000 0.968 46 R CB -0.091 30.198 30.300 -0.019 0.000 0.861 46 R HN 0.089 nan 8.270 nan 0.000 0.440 47 R N 0.230 120.723 120.500 -0.012 0.000 2.120 47 R HA -0.045 4.296 4.340 0.003 0.000 0.234 47 R C 1.784 178.076 176.300 -0.013 0.000 1.123 47 R CA 1.277 57.370 56.100 -0.011 0.000 0.975 47 R CB -0.471 29.824 30.300 -0.009 0.000 0.866 47 R HN 0.192 nan 8.270 nan 0.000 0.446 48 A N -0.275 122.537 122.820 -0.014 0.000 2.238 48 A HA 0.284 4.606 4.320 0.003 0.000 0.208 48 A C 1.302 178.875 177.584 -0.019 0.000 1.177 48 A CA 0.783 52.810 52.037 -0.018 0.000 0.804 48 A CB -0.141 18.848 19.000 -0.019 0.000 0.823 48 A HN 0.396 nan 8.150 nan 0.000 0.482 49 G N -0.604 108.186 108.800 -0.016 0.000 2.148 49 G HA2 -0.243 3.719 3.960 0.003 0.000 0.254 49 G HA3 -0.243 3.719 3.960 0.003 0.000 0.254 49 G C 0.137 175.030 174.900 -0.012 0.000 0.981 49 G CA 0.310 45.402 45.100 -0.014 0.000 0.670 49 G HN 0.506 nan 8.290 nan 0.000 0.528 50 I N 0.774 121.337 120.570 -0.012 0.000 2.556 50 I HA 0.308 4.480 4.170 0.003 0.000 0.284 50 I C 0.661 176.772 176.117 -0.011 0.000 1.114 50 I CA -0.377 60.919 61.300 -0.007 0.000 1.418 50 I CB 1.211 39.208 38.000 -0.004 0.000 1.394 50 I HN -0.110 nan 8.210 nan 0.000 0.552 51 V N 5.443 125.353 119.914 -0.007 0.000 2.459 51 V HA 0.351 4.473 4.120 0.003 0.000 0.295 51 V C 0.066 176.150 176.094 -0.016 0.000 1.029 51 V CA -0.436 61.853 62.300 -0.017 0.000 0.874 51 V CB 1.718 33.533 31.823 -0.015 0.000 0.985 51 V HN 0.728 nan 8.190 nan 0.000 0.438 52 T N 5.356 119.887 114.554 -0.038 0.000 2.786 52 T HA 0.457 4.809 4.350 0.003 0.000 0.283 52 T C -0.391 174.268 174.700 -0.067 0.000 0.992 52 T CA -0.808 61.265 62.100 -0.044 0.000 0.954 52 T CB 1.021 69.839 68.868 -0.082 0.000 0.934 52 T HN 0.409 nan 8.240 nan 0.000 0.440 53 K N 2.705 123.075 120.400 -0.050 0.000 2.159 53 K HA 0.721 5.042 4.320 0.003 0.000 0.266 53 K C -0.158 176.391 176.600 -0.085 0.000 0.975 53 K CA -0.711 55.522 56.287 -0.090 0.000 0.865 53 K CB 1.957 34.397 32.500 -0.100 0.000 1.087 53 K HN 0.539 nan 8.250 nan 0.000 0.446 54 V N -1.010 118.825 119.914 -0.132 0.000 2.962 54 V HA 0.607 4.728 4.120 0.003 0.000 0.313 54 V C -0.840 175.149 176.094 -0.176 0.000 1.099 54 V CA -1.148 61.108 62.300 -0.073 0.000 0.971 54 V CB 1.568 33.383 31.823 -0.013 0.000 1.028 54 V HN 0.476 nan 8.190 nan 0.000 0.430 55 F N 2.425 122.359 119.950 -0.027 0.000 2.410 55 F HA 0.719 5.248 4.527 0.003 0.000 0.349 55 F C 0.366 176.125 175.800 -0.069 0.000 1.117 55 F CA -0.192 57.773 58.000 -0.059 0.000 1.104 55 F CB 1.354 40.291 39.000 -0.105 0.000 1.122 55 F HN 0.887 nan 8.300 nan 0.000 0.483 56 C N 5.675 125.064 119.300 0.149 0.000 2.408 56 C HA 0.324 4.785 4.460 0.003 0.000 0.321 56 C C -0.168 174.888 174.990 0.110 0.000 1.245 56 C CA -0.707 58.365 59.018 0.089 0.000 1.523 56 C CB 0.200 27.966 27.740 0.043 0.000 2.178 56 C HN 0.857 nan 8.230 nan 0.000 0.488 57 H N 4.903 123.979 119.070 0.010 0.000 3.205 57 H HA 0.056 4.613 4.556 0.003 0.000 0.262 57 H C 1.202 176.554 175.328 0.041 0.000 1.333 57 H CA 0.698 56.768 56.048 0.036 0.000 1.499 57 H CB 0.691 30.488 29.762 0.057 0.000 1.609 57 H HN 0.850 nan 8.280 nan 0.000 0.498 58 Q N 3.871 123.553 119.800 -0.196 0.000 2.096 58 Q HA -0.161 4.181 4.340 0.003 0.000 0.208 58 Q C -0.691 175.204 176.000 -0.176 0.000 0.993 58 Q CA 1.828 57.543 55.803 -0.146 0.000 0.862 58 Q CB -0.532 28.141 28.738 -0.109 0.000 0.915 58 Q HN 0.642 nan 8.270 nan 0.000 0.416 59 P HA -0.149 nan 4.420 nan 0.000 0.216 59 P C 1.171 178.455 177.300 -0.026 0.000 1.150 59 P CA 2.112 65.103 63.100 -0.182 0.000 0.843 59 P CB -0.121 31.436 31.700 -0.237 0.000 0.787 60 T N -7.142 107.453 114.554 0.069 0.000 2.971 60 T HA 0.394 4.745 4.350 0.003 0.000 0.252 60 T C 1.526 176.287 174.700 0.103 0.000 1.022 60 T CA 0.500 62.684 62.100 0.141 0.000 0.980 60 T CB -0.268 68.745 68.868 0.241 0.000 1.044 60 T HN 0.206 nan 8.240 nan 0.000 0.501 61 G N 1.949 110.801 108.800 0.086 0.000 2.162 61 G HA2 -0.296 3.666 3.960 0.003 0.000 0.260 61 G HA3 -0.296 3.666 3.960 0.003 0.000 0.260 61 G C 0.106 175.058 174.900 0.087 0.000 0.976 61 G CA 0.106 45.244 45.100 0.064 0.000 0.655 61 G HN 0.804 nan 8.290 nan 0.000 0.533 62 R N 0.418 120.996 120.500 0.131 0.000 2.489 62 R HA 0.353 4.695 4.340 0.003 0.000 0.287 62 R C 0.593 176.943 176.300 0.083 0.000 1.053 62 R CA -0.450 55.713 56.100 0.105 0.000 1.036 62 R CB 0.100 30.462 30.300 0.104 0.000 0.966 62 R HN 0.135 nan 8.270 nan 0.000 0.432 63 I N 7.144 127.757 120.570 0.071 0.000 2.337 63 I HA 0.005 4.177 4.170 0.003 0.000 0.291 63 I C 1.157 177.289 176.117 0.025 0.000 1.046 63 I CA 0.167 61.508 61.300 0.069 0.000 1.324 63 I CB 1.176 39.250 38.000 0.124 0.000 1.409 63 I HN 0.582 nan 8.210 nan 0.000 0.494 64 V N 3.040 122.926 119.914 -0.047 0.000 3.477 64 V HA 0.663 4.785 4.120 0.003 0.000 0.297 64 V C 0.502 176.523 176.094 -0.122 0.000 1.433 64 V CA 0.061 62.257 62.300 -0.175 0.000 1.052 64 V CB 0.436 31.893 31.823 -0.610 0.000 0.895 64 V HN 0.758 nan 8.190 nan 0.000 0.438 65 G N -0.717 108.099 108.800 0.026 0.000 2.755 65 G HA2 0.572 4.534 3.960 0.003 0.000 0.297 65 G HA3 0.572 4.534 3.960 0.003 0.000 0.297 65 G C -1.524 173.467 174.900 0.152 0.000 1.441 65 G CA 0.145 45.309 45.100 0.106 0.000 0.964 65 G HN 0.478 nan 8.290 nan 0.000 0.540 66 S N -0.717 115.062 115.700 0.132 0.000 2.537 66 S HA 0.921 5.392 4.470 0.003 0.000 0.270 66 S C -0.895 173.779 174.600 0.124 0.000 1.142 66 S CA 0.257 58.550 58.200 0.155 0.000 0.870 66 S CB 1.648 65.016 63.200 0.280 0.000 1.112 66 S HN 2.257 nan 8.310 nan 0.000 0.466 67 A N 2.353 125.238 122.820 0.109 0.000 2.540 67 A HA 0.769 5.091 4.320 0.003 0.000 0.297 67 A C -0.839 176.789 177.584 0.074 0.000 1.056 67 A CA -0.554 51.541 52.037 0.097 0.000 0.700 67 A CB 1.708 20.770 19.000 0.104 0.000 1.280 67 A HN 0.701 nan 8.150 nan 0.000 0.398 68 S N 0.316 116.060 115.700 0.073 0.000 2.578 68 S HA 0.787 5.259 4.470 0.003 0.000 0.301 68 S C -1.019 173.611 174.600 0.051 0.000 1.091 68 S CA -0.475 57.757 58.200 0.053 0.000 1.032 68 S CB 1.529 64.763 63.200 0.057 0.000 1.064 68 S HN 1.076 nan 8.310 nan 0.000 0.508 69 L N 2.754 124.000 121.223 0.038 0.000 2.409 69 L HA 0.642 4.983 4.340 0.003 0.000 0.272 69 L C -1.441 175.453 176.870 0.041 0.000 0.980 69 L CA -0.316 54.551 54.840 0.045 0.000 0.826 69 L CB 1.319 43.398 42.059 0.034 0.000 1.268 69 L HN 0.694 nan 8.230 nan 0.000 0.407 70 M N 6.792 126.432 119.600 0.067 0.000 2.078 70 M HA 0.476 4.958 4.480 0.003 0.000 0.320 70 M C -0.943 175.413 176.300 0.093 0.000 0.969 70 M CA -0.283 55.047 55.300 0.050 0.000 0.929 70 M CB 1.591 34.196 32.600 0.009 0.000 1.504 70 M HN 0.413 nan 8.290 nan 0.000 0.419 71 I N 3.717 124.318 120.570 0.052 0.000 2.301 71 I HA 0.205 4.376 4.170 0.003 0.000 0.292 71 I C -0.162 175.982 176.117 0.044 0.000 1.046 71 I CA -0.231 61.102 61.300 0.056 0.000 1.282 71 I CB 0.787 38.800 38.000 0.020 0.000 1.409 71 I HN 0.646 nan 8.210 nan 0.000 0.484 72 Q N 8.164 128.017 119.800 0.088 0.000 2.348 72 Q HA 0.381 4.722 4.340 0.003 0.000 0.265 72 Q C -2.444 173.567 176.000 0.018 0.000 0.998 72 Q CA -1.908 53.918 55.803 0.037 0.000 0.831 72 Q CB 2.023 30.783 28.738 0.037 0.000 1.251 72 Q HN 0.325 nan 8.270 nan 0.000 0.456 73 P HA 0.078 nan 4.420 nan 0.000 0.271 73 P C -0.845 176.370 177.300 -0.141 0.000 1.216 73 P CA -0.227 62.827 63.100 -0.077 0.000 0.776 73 P CB 0.784 32.413 31.700 -0.117 0.000 0.881 74 K N 1.837 122.171 120.400 -0.110 0.000 2.281 74 K HA 0.371 4.692 4.320 0.003 0.000 0.242 74 K C 0.725 177.209 176.600 -0.192 0.000 0.971 74 K CA -0.719 55.489 56.287 -0.132 0.000 0.834 74 K CB 0.774 33.304 32.500 0.050 0.000 1.181 74 K HN 0.304 nan 8.250 nan 0.000 0.435 75 F N 0.451 120.423 119.950 0.036 0.000 2.367 75 F HA -0.109 4.419 4.527 0.001 0.000 0.298 75 F C 1.663 177.468 175.800 0.008 0.000 1.094 75 F CA 0.350 58.361 58.000 0.020 0.000 1.409 75 F CB -0.015 38.995 39.000 0.016 0.000 1.064 75 F HN 0.459 nan 8.300 nan 0.000 0.528 76 T N -1.538 113.116 114.554 0.167 0.000 2.732 76 T HA 0.166 4.518 4.350 0.003 0.000 0.287 76 T C 0.709 175.406 174.700 -0.006 0.000 0.993 76 T CA -0.748 61.396 62.100 0.073 0.000 0.966 76 T CB 0.788 69.690 68.868 0.056 0.000 1.047 76 T HN 0.231 nan 8.240 nan 0.000 0.527 77 R N 0.008 120.463 120.500 -0.075 0.000 3.301 77 R HA -0.193 4.149 4.340 0.003 0.000 0.249 77 R C 1.122 177.370 176.300 -0.087 0.000 0.964 77 R CA 0.927 56.935 56.100 -0.154 0.000 0.653 77 R CB -1.919 28.145 30.300 -0.393 0.000 1.043 77 R HN 1.746 nan 8.270 nan 0.000 0.454 78 G N -1.529 107.254 108.800 -0.029 0.000 2.203 78 G HA2 -0.185 3.776 3.960 0.003 0.000 0.263 78 G HA3 -0.185 3.776 3.960 0.003 0.000 0.263 78 G C 0.961 175.866 174.900 0.008 0.000 1.012 78 G CA 0.946 46.043 45.100 -0.005 0.000 0.749 78 G HN 1.719 nan 8.290 nan 0.000 0.512 79 G N -1.727 107.081 108.800 0.013 0.000 2.157 79 G HA2 -0.252 3.710 3.960 0.003 0.000 0.248 79 G HA3 -0.252 3.710 3.960 0.003 0.000 0.248 79 G C 0.427 175.336 174.900 0.015 0.000 0.979 79 G CA 0.689 45.792 45.100 0.006 0.000 0.650 79 G HN 1.003 nan 8.290 nan 0.000 0.529 80 R N 0.585 121.107 120.500 0.037 0.000 2.537 80 R HA 0.528 4.870 4.340 0.003 0.000 0.280 80 R C 0.910 177.318 176.300 0.180 0.000 1.058 80 R CA 0.466 56.630 56.100 0.107 0.000 1.057 80 R CB 0.720 31.104 30.300 0.140 0.000 0.973 80 R HN 0.506 nan 8.270 nan 0.000 0.438 81 A N 2.742 125.634 122.820 0.120 0.000 2.272 81 A HA 0.446 4.768 4.320 0.003 0.000 0.275 81 A C -0.290 177.300 177.584 0.010 0.000 1.096 81 A CA -0.559 51.520 52.037 0.069 0.000 0.822 81 A CB 0.971 19.984 19.000 0.022 0.000 1.088 81 A HN 0.449 nan 8.150 nan 0.000 0.495 82 V N 0.404 120.295 119.914 -0.038 0.000 2.448 82 V HA 0.558 4.679 4.120 0.003 0.000 0.295 82 V C 0.801 176.806 176.094 -0.147 0.000 1.025 82 V CA -0.178 61.989 62.300 -0.221 0.000 0.859 82 V CB 1.551 33.229 31.823 -0.242 0.000 0.988 82 V HN 1.139 nan 8.190 nan 0.000 0.431 83 G N 3.097 111.766 108.800 -0.218 0.000 2.338 83 G HA2 0.375 4.337 3.960 0.003 0.000 0.295 83 G HA3 0.375 4.337 3.960 0.003 0.000 0.295 83 G C -0.277 174.515 174.900 -0.181 0.000 1.132 83 G CA -0.283 44.752 45.100 -0.110 0.000 0.922 83 G HN 0.758 nan 8.290 nan 0.000 0.427 84 H N 3.452 122.501 119.070 -0.035 0.000 2.597 84 H HA 0.222 4.780 4.556 0.003 0.000 0.303 84 H C 0.019 175.341 175.328 -0.010 0.000 1.057 84 H CA -0.207 55.825 56.048 -0.026 0.000 1.261 84 H CB 1.614 31.360 29.762 -0.026 0.000 1.397 84 H HN 0.303 nan 8.280 nan 0.000 0.461 85 I N 3.751 124.359 120.570 0.064 0.000 2.395 85 I HA 0.085 4.257 4.170 0.003 0.000 0.289 85 I C 0.365 176.508 176.117 0.044 0.000 1.023 85 I CA -0.064 61.267 61.300 0.052 0.000 1.350 85 I CB 0.868 38.888 38.000 0.034 0.000 1.409 85 I HN 0.432 nan 8.210 nan 0.000 0.507 86 E N 4.780 125.014 120.200 0.056 0.000 2.343 86 E HA 0.213 4.565 4.350 0.003 0.000 0.270 86 E C -1.039 175.597 176.600 0.060 0.000 0.895 86 E CA -0.652 55.778 56.400 0.050 0.000 0.767 86 E CB 1.860 31.588 29.700 0.047 0.000 1.248 86 E HN 0.485 nan 8.360 nan 0.000 0.440 87 D N 0.622 121.055 120.400 0.055 0.000 2.812 87 D HA -0.130 4.512 4.640 0.003 0.000 0.237 87 D C -0.573 175.769 176.300 0.070 0.000 1.162 87 D CA 0.582 54.615 54.000 0.055 0.000 0.740 87 D CB -1.039 39.794 40.800 0.055 0.000 1.000 87 D HN 0.049 nan 8.370 nan 0.000 0.416 88 V N 0.857 120.822 119.914 0.085 0.000 2.432 88 V HA 0.447 4.569 4.120 0.003 0.000 0.271 88 V C 0.678 176.793 176.094 0.035 0.000 1.046 88 V CA -0.390 61.964 62.300 0.090 0.000 0.945 88 V CB 1.879 33.799 31.823 0.163 0.000 0.992 88 V HN 0.187 nan 8.190 nan 0.000 0.471 89 V N 6.327 126.251 119.914 0.016 0.000 2.851 89 V HA 0.697 4.818 4.120 0.003 0.000 0.307 89 V C -1.060 175.013 176.094 -0.036 0.000 1.129 89 V CA -0.255 62.033 62.300 -0.020 0.000 0.932 89 V CB 2.555 34.376 31.823 -0.004 0.000 1.024 89 V HN 0.574 nan 8.190 nan 0.000 0.426 90 V N 5.287 125.147 119.914 -0.089 0.000 2.588 90 V HA 0.444 4.566 4.120 0.003 0.000 0.304 90 V C -0.299 175.705 176.094 -0.150 0.000 1.042 90 V CA -0.715 61.523 62.300 -0.102 0.000 0.877 90 V CB 1.903 33.649 31.823 -0.129 0.000 0.996 90 V HN 0.989 nan 8.190 nan 0.000 0.425 91 D N 6.841 127.154 120.400 -0.145 0.000 2.487 91 D HA 0.046 4.687 4.640 0.003 0.000 0.243 91 D C -1.294 174.913 176.300 -0.156 0.000 1.154 91 D CA -1.089 52.778 54.000 -0.222 0.000 0.876 91 D CB 1.995 42.756 40.800 -0.065 0.000 1.161 91 D HN 0.249 nan 8.370 nan 0.000 0.478 92 P HA -0.134 nan 4.420 nan 0.000 0.217 92 P C 1.207 178.446 177.300 -0.102 0.000 1.148 92 P CA 0.801 63.803 63.100 -0.163 0.000 0.828 92 P CB 0.199 31.801 31.700 -0.163 0.000 0.783 93 S N -1.679 113.974 115.700 -0.079 0.000 2.442 93 S HA -0.115 4.357 4.470 0.003 0.000 0.236 93 S C 1.054 175.510 174.600 -0.240 0.000 1.007 93 S CA 0.909 59.031 58.200 -0.131 0.000 0.965 93 S CB -0.830 62.301 63.200 -0.116 0.000 0.773 93 S HN 0.301 nan 8.310 nan 0.000 0.504 94 Y N 1.332 121.550 120.300 -0.137 0.000 2.708 94 Y HA 0.219 4.770 4.550 0.003 0.000 0.287 94 Y C 1.727 177.543 175.900 -0.141 0.000 1.145 94 Y CA -0.683 57.334 58.100 -0.138 0.000 1.249 94 Y CB -0.087 38.282 38.460 -0.152 0.000 1.152 94 Y HN 0.200 nan 8.280 nan 0.000 0.532 95 R N -0.833 119.640 120.500 -0.045 0.000 2.303 95 R HA -0.049 4.293 4.340 0.003 0.000 0.225 95 R C 1.390 177.651 176.300 -0.065 0.000 1.114 95 R CA 1.449 57.506 56.100 -0.072 0.000 1.007 95 R CB -0.386 29.864 30.300 -0.084 0.000 0.861 95 R HN 0.333 nan 8.270 nan 0.000 0.471 96 G N -0.556 108.204 108.800 -0.065 0.000 3.519 96 G HA2 0.376 4.338 3.960 0.003 0.000 0.269 96 G HA3 0.376 4.338 3.960 0.003 0.000 0.269 96 G C 0.807 175.680 174.900 -0.046 0.000 1.028 96 G CA 0.152 45.218 45.100 -0.057 0.000 0.809 96 G HN 0.332 nan 8.290 nan 0.000 0.521 97 A N -0.374 122.427 122.820 -0.033 0.000 2.303 97 A HA 0.519 4.841 4.320 0.003 0.000 0.217 97 A C 1.884 179.434 177.584 -0.056 0.000 1.205 97 A CA 1.075 53.096 52.037 -0.027 0.000 0.875 97 A CB -0.151 18.881 19.000 0.052 0.000 0.910 97 A HN 1.442 nan 8.150 nan 0.000 0.501 98 G N -0.072 108.703 108.800 -0.041 0.000 2.221 98 G HA2 -0.265 3.697 3.960 0.003 0.000 0.265 98 G HA3 -0.265 3.697 3.960 0.003 0.000 0.265 98 G C 0.738 175.615 174.900 -0.038 0.000 1.041 98 G CA 0.543 45.637 45.100 -0.010 0.000 0.807 98 G HN 0.430 nan 8.290 nan 0.000 0.502 99 L N -0.335 120.806 121.223 -0.136 0.000 2.093 99 L HA 0.042 4.383 4.340 0.003 0.000 0.208 99 L C 3.092 180.017 176.870 0.092 0.000 1.085 99 L CA 1.576 56.287 54.840 -0.216 0.000 0.755 99 L CB -0.873 40.948 42.059 -0.397 0.000 0.904 99 L HN 0.380 nan 8.230 nan 0.000 0.435 100 G N 0.667 109.496 108.800 0.048 0.000 2.459 100 G HA2 -0.337 3.624 3.960 0.003 0.000 0.217 100 G HA3 -0.337 3.624 3.960 0.003 0.000 0.217 100 G C 1.671 176.808 174.900 0.395 0.000 1.183 100 G CA 1.084 46.261 45.100 0.129 0.000 0.776 100 G HN 0.314 nan 8.290 nan 0.000 0.552 101 K N 0.626 121.252 120.400 0.377 0.000 2.032 101 K HA -0.029 4.293 4.320 0.003 0.000 0.209 101 K C 2.781 179.504 176.600 0.206 0.000 1.048 101 K CA 1.530 57.962 56.287 0.241 0.000 0.927 101 K CB -0.402 32.191 32.500 0.155 0.000 0.712 101 K HN 0.213 nan 8.250 nan 0.000 0.441 102 A N 1.324 124.282 122.820 0.230 0.000 1.883 102 A HA -0.143 4.178 4.320 0.003 0.000 0.217 102 A C 2.174 179.910 177.584 0.253 0.000 1.186 102 A CA 1.512 53.712 52.037 0.271 0.000 0.624 102 A CB -0.679 18.583 19.000 0.437 0.000 0.822 102 A HN 0.349 nan 8.150 nan 0.000 0.444 103 L N -0.368 121.039 121.223 0.307 0.000 1.994 103 L HA -0.198 4.144 4.340 0.003 0.000 0.208 103 L C 2.497 179.461 176.870 0.156 0.000 1.071 103 L CA 1.003 55.958 54.840 0.192 0.000 0.745 103 L CB -0.497 41.691 42.059 0.215 0.000 0.892 103 L HN 0.324 nan 8.230 nan 0.000 0.431 104 I N -0.702 119.989 120.570 0.201 0.000 2.179 104 I HA -0.296 3.876 4.170 0.003 0.000 0.242 104 I C 2.640 178.860 176.117 0.173 0.000 1.088 104 I CA 1.612 63.031 61.300 0.198 0.000 1.357 104 I CB -0.908 37.223 38.000 0.217 0.000 1.051 104 I HN 0.310 nan 8.210 nan 0.000 0.409 105 M N 0.105 119.794 119.600 0.150 0.000 2.108 105 M HA -0.238 4.243 4.480 0.003 0.000 0.261 105 M C 2.041 178.389 176.300 0.080 0.000 1.066 105 M CA 1.691 57.057 55.300 0.111 0.000 1.107 105 M CB -1.428 31.228 32.600 0.093 0.000 1.356 105 M HN 0.229 nan 8.290 nan 0.000 0.406 106 D N 0.482 120.926 120.400 0.073 0.000 2.104 106 D HA -0.138 4.503 4.640 0.003 0.000 0.194 106 D C 2.127 178.446 176.300 0.033 0.000 0.994 106 D CA 1.241 55.262 54.000 0.035 0.000 0.830 106 D CB -0.051 40.750 40.800 0.001 0.000 0.959 106 D HN 0.318 nan 8.370 nan 0.000 0.452 107 L N -0.282 120.973 121.223 0.053 0.000 2.141 107 L HA -0.152 4.190 4.340 0.003 0.000 0.209 107 L C 2.634 179.535 176.870 0.052 0.000 1.094 107 L CA 0.612 55.482 54.840 0.051 0.000 0.763 107 L CB -0.428 41.673 42.059 0.071 0.000 0.908 107 L HN 0.306 nan 8.230 nan 0.000 0.437 108 C N -0.169 119.175 119.300 0.073 0.000 2.440 108 C HA -0.137 4.325 4.460 0.003 0.000 0.278 108 C C 2.773 177.772 174.990 0.015 0.000 1.295 108 C CA 0.895 59.942 59.018 0.049 0.000 1.738 108 C CB -0.452 27.326 27.740 0.063 0.000 1.987 108 C HN 0.530 nan 8.230 nan 0.000 0.492 109 E N 1.419 121.630 120.200 0.019 0.000 2.072 109 E HA -0.120 4.232 4.350 0.003 0.000 0.191 109 E C 1.804 178.405 176.600 0.001 0.000 0.985 109 E CA 1.418 57.822 56.400 0.007 0.000 0.801 109 E CB -0.483 29.223 29.700 0.010 0.000 0.750 109 E HN 0.606 nan 8.360 nan 0.000 0.452 110 I N 0.249 120.821 120.570 0.004 0.000 2.163 110 I HA -0.308 3.864 4.170 0.003 0.000 0.243 110 I C 2.350 178.465 176.117 -0.003 0.000 1.085 110 I CA 1.357 62.657 61.300 -0.001 0.000 1.347 110 I CB -0.431 37.569 38.000 -0.001 0.000 1.044 110 I HN 0.070 nan 8.210 nan 0.000 0.408 111 S N 0.530 116.228 115.700 -0.003 0.000 2.365 111 S HA -0.217 4.255 4.470 0.003 0.000 0.225 111 S C 2.039 176.627 174.600 -0.019 0.000 1.039 111 S CA 1.380 59.571 58.200 -0.015 0.000 1.033 111 S CB -0.386 62.798 63.200 -0.027 0.000 0.887 111 S HN 0.370 nan 8.310 nan 0.000 0.447 112 R N 1.271 121.760 120.500 -0.018 0.000 2.096 112 R HA -0.120 4.222 4.340 0.003 0.000 0.240 112 R C 2.811 179.107 176.300 -0.007 0.000 1.139 112 R CA 1.747 57.838 56.100 -0.015 0.000 0.952 112 R CB -0.738 29.553 30.300 -0.015 0.000 0.854 112 R HN 0.605 nan 8.270 nan 0.000 0.436 113 S N 0.666 116.363 115.700 -0.006 0.000 2.419 113 S HA -0.070 4.402 4.470 0.003 0.000 0.233 113 S C 1.531 176.129 174.600 -0.002 0.000 1.016 113 S CA 0.944 59.141 58.200 -0.004 0.000 0.974 113 S CB 0.060 63.258 63.200 -0.004 0.000 0.786 113 S HN 0.110 nan 8.310 nan 0.000 0.492 114 K N 0.889 121.287 120.400 -0.003 0.000 2.417 114 K HA 0.265 4.586 4.320 0.003 0.000 0.196 114 K C 1.258 177.861 176.600 0.005 0.000 1.023 114 K CA 0.569 56.855 56.287 -0.001 0.000 1.122 114 K CB -0.147 32.352 32.500 -0.003 0.000 0.850 114 K HN 0.617 nan 8.250 nan 0.000 0.521 115 G N 1.421 110.225 108.800 0.007 0.000 2.136 115 G HA2 -0.265 3.697 3.960 0.003 0.000 0.242 115 G HA3 -0.265 3.697 3.960 0.003 0.000 0.242 115 G C 0.348 175.270 174.900 0.038 0.000 0.989 115 G CA -0.031 45.082 45.100 0.021 0.000 0.682 115 G HN 0.296 nan 8.290 nan 0.000 0.522 116 C N 0.395 119.701 119.300 0.010 0.000 2.657 116 C HA 0.397 4.859 4.460 0.003 0.000 0.420 116 C C 1.850 176.842 174.990 0.003 0.000 1.323 116 C CA 0.694 59.701 59.018 -0.019 0.000 1.894 116 C CB -0.731 26.957 27.740 -0.087 0.000 2.681 116 C HN 0.635 nan 8.230 nan 0.000 0.613 117 Y N 1.310 121.581 120.300 -0.049 0.000 2.497 117 Y HA 0.285 4.836 4.550 0.002 0.000 0.265 117 Y C 0.595 176.449 175.900 -0.078 0.000 1.111 117 Y CA -0.039 58.028 58.100 -0.055 0.000 1.288 117 Y CB -0.188 38.245 38.460 -0.045 0.000 1.082 117 Y HN 0.687 nan 8.280 nan 0.000 0.536 118 K N -0.346 119.643 120.400 -0.685 0.000 2.556 118 K HA 0.679 5.001 4.320 0.003 0.000 0.274 118 K C -2.128 174.218 176.600 -0.423 0.000 0.966 118 K CA -1.007 54.957 56.287 -0.539 0.000 0.865 118 K CB 2.267 34.371 32.500 -0.660 0.000 1.444 118 K HN -0.127 nan 8.250 nan 0.000 0.433 119 V N 2.758 122.498 119.914 -0.290 0.000 2.540 119 V HA 0.543 4.665 4.120 0.003 0.000 0.302 119 V C -0.279 175.764 176.094 -0.085 0.000 1.035 119 V CA -0.683 61.516 62.300 -0.167 0.000 0.873 119 V CB 1.232 33.043 31.823 -0.020 0.000 0.992 119 V HN 0.802 nan 8.190 nan 0.000 0.428 120 I N 3.888 124.368 120.570 -0.150 0.000 2.785 120 I HA 0.963 5.135 4.170 0.003 0.000 0.302 120 I C -1.178 174.883 176.117 -0.094 0.000 1.069 120 I CA -1.153 60.080 61.300 -0.112 0.000 1.045 120 I CB 2.233 40.098 38.000 -0.224 0.000 1.236 120 I HN 0.549 nan 8.210 nan 0.000 0.429 121 L N 0.567 121.720 121.223 -0.116 0.000 2.775 121 L HA 0.674 5.016 4.340 0.003 0.000 0.263 121 L C -1.814 174.942 176.870 -0.190 0.000 1.017 121 L CA -0.570 54.168 54.840 -0.170 0.000 0.891 121 L CB 1.601 43.470 42.059 -0.316 0.000 1.482 121 L HN 0.434 nan 8.230 nan 0.000 0.410 122 D N 1.230 121.545 120.400 -0.142 0.000 2.233 122 D HA 0.554 5.196 4.640 0.003 0.000 0.240 122 D C -0.840 175.383 176.300 -0.128 0.000 1.074 122 D CA 0.093 54.032 54.000 -0.102 0.000 0.838 122 D CB 2.041 42.824 40.800 -0.029 0.000 1.124 122 D HN 0.675 nan 8.370 nan 0.000 0.475 123 S N 1.007 116.639 115.700 -0.113 0.000 2.503 123 S HA 0.490 4.961 4.470 0.003 0.000 0.301 123 S C 0.169 174.803 174.600 0.057 0.000 1.087 123 S CA -0.688 57.503 58.200 -0.016 0.000 1.042 123 S CB 0.843 64.034 63.200 -0.015 0.000 1.043 123 S HN 0.389 nan 8.310 nan 0.000 0.489 124 S N 2.806 118.562 115.700 0.094 0.000 2.596 124 S HA 0.211 4.683 4.470 0.003 0.000 0.260 124 S C 1.023 175.674 174.600 0.085 0.000 1.336 124 S CA -0.207 58.036 58.200 0.073 0.000 0.993 124 S CB 0.409 63.647 63.200 0.063 0.000 0.923 124 S HN 0.912 nan 8.310 nan 0.000 0.567 125 E N 0.338 120.575 120.200 0.062 0.000 2.153 125 E HA -0.170 4.182 4.350 0.003 0.000 0.194 125 E C 1.791 178.431 176.600 0.067 0.000 0.988 125 E CA 0.770 57.206 56.400 0.061 0.000 0.811 125 E CB -0.043 29.682 29.700 0.043 0.000 0.746 125 E HN 0.581 nan 8.360 nan 0.000 0.466 126 K N 0.212 120.647 120.400 0.058 0.000 2.211 126 K HA -0.020 4.302 4.320 0.003 0.000 0.203 126 K C 1.621 178.257 176.600 0.059 0.000 1.050 126 K CA 1.010 57.324 56.287 0.045 0.000 0.945 126 K CB 0.074 32.589 32.500 0.025 0.000 0.732 126 K HN 0.005 nan 8.250 nan 0.000 0.451 127 S N 1.003 116.765 115.700 0.104 0.000 2.535 127 S HA 0.012 4.483 4.470 0.003 0.000 0.214 127 S C 1.424 176.183 174.600 0.264 0.000 0.980 127 S CA -0.258 58.029 58.200 0.146 0.000 0.907 127 S CB 0.151 63.481 63.200 0.216 0.000 0.790 127 S HN 0.128 nan 8.310 nan 0.000 0.510 128 L N 3.187 124.544 121.223 0.222 0.000 1.990 128 L HA -0.062 4.279 4.340 0.003 0.000 0.213 128 L C -1.188 175.796 176.870 0.190 0.000 1.072 128 L CA 2.223 57.196 54.840 0.222 0.000 0.755 128 L CB -1.446 40.694 42.059 0.135 0.000 0.889 128 L HN 0.121 nan 8.230 nan 0.000 0.432 129 P HA -0.236 nan 4.420 nan 0.000 0.216 129 P C 1.766 179.121 177.300 0.092 0.000 1.153 129 P CA 1.539 64.698 63.100 0.099 0.000 0.858 129 P CB -0.314 31.435 31.700 0.080 0.000 0.789 130 F N -0.725 119.182 119.950 -0.071 0.000 2.095 130 F HA -0.258 4.270 4.527 0.002 0.000 0.298 130 F C 1.989 177.677 175.800 -0.186 0.000 1.104 130 F CA 1.634 59.523 58.000 -0.184 0.000 1.232 130 F CB -1.033 37.758 39.000 -0.349 0.000 0.987 130 F HN -0.129 nan 8.300 nan 0.000 0.475 131 Y N 0.780 120.970 120.300 -0.183 0.000 2.263 131 Y HA -0.077 4.475 4.550 0.003 0.000 0.292 131 Y C 2.468 178.322 175.900 -0.077 0.000 1.130 131 Y CA 1.582 59.499 58.100 -0.304 0.000 1.179 131 Y CB -0.888 37.441 38.460 -0.218 0.000 0.998 131 Y HN 0.172 nan 8.280 nan 0.000 0.532 132 E N 0.188 120.468 120.200 0.134 0.000 2.153 132 E HA -0.221 4.131 4.350 0.003 0.000 0.194 132 E C 1.984 178.617 176.600 0.055 0.000 0.988 132 E CA 1.009 57.480 56.400 0.118 0.000 0.811 132 E CB -0.086 29.672 29.700 0.096 0.000 0.746 132 E HN 0.373 nan 8.360 nan 0.000 0.466 133 K N 0.961 121.355 120.400 -0.010 0.000 2.217 133 K HA -0.047 4.274 4.320 0.003 0.000 0.202 133 K C 1.833 178.406 176.600 -0.046 0.000 1.051 133 K CA 0.430 56.699 56.287 -0.031 0.000 0.952 133 K CB 0.154 32.627 32.500 -0.045 0.000 0.736 133 K HN 0.091 nan 8.250 nan 0.000 0.453 134 L N -0.633 120.545 121.223 -0.074 0.000 2.478 134 L HA 0.077 4.419 4.340 0.003 0.000 0.223 134 L C 1.281 178.200 176.870 0.082 0.000 1.140 134 L CA 0.807 55.641 54.840 -0.010 0.000 0.842 134 L CB 0.084 42.124 42.059 -0.031 0.000 0.953 134 L HN 0.606 nan 8.230 nan 0.000 0.452 135 G N -0.966 107.884 108.800 0.084 0.000 2.211 135 G HA2 -0.237 3.725 3.960 0.003 0.000 0.201 135 G HA3 -0.237 3.725 3.960 0.003 0.000 0.201 135 G C 0.156 175.040 174.900 -0.028 0.000 0.997 135 G CA -0.673 44.428 45.100 0.001 0.000 0.652 135 G HN 0.122 nan 8.290 nan 0.000 0.500 136 F N 2.167 122.108 119.950 -0.014 0.000 2.459 136 F HA 0.564 5.093 4.527 0.002 0.000 0.346 136 F C 1.398 177.205 175.800 0.012 0.000 1.128 136 F CA 0.276 58.273 58.000 -0.004 0.000 1.268 136 F CB 0.683 39.691 39.000 0.014 0.000 1.161 136 F HN 0.316 nan 8.300 nan 0.000 0.583 137 R N 1.956 122.558 120.500 0.170 0.000 2.740 137 R HA 0.828 5.169 4.340 0.003 0.000 0.282 137 R C -1.227 175.164 176.300 0.151 0.000 0.969 137 R CA -1.223 54.955 56.100 0.131 0.000 0.918 137 R CB 1.401 31.752 30.300 0.087 0.000 1.175 137 R HN 0.645 nan 8.270 nan 0.000 0.464 138 A N 2.156 125.050 122.820 0.123 0.000 2.520 138 A HA 0.144 4.465 4.320 0.003 0.000 0.245 138 A C -0.519 177.149 177.584 0.140 0.000 1.072 138 A CA 0.242 52.346 52.037 0.111 0.000 0.761 138 A CB -0.092 18.952 19.000 0.073 0.000 1.004 138 A HN 0.941 nan 8.150 nan 0.000 0.499 139 H N 0.837 119.923 119.070 0.026 0.000 4.439 139 H HA 0.420 4.977 4.556 0.002 0.000 0.333 139 H C 0.268 175.606 175.328 0.017 0.000 1.354 139 H CA 0.121 56.181 56.048 0.020 0.000 0.910 139 H CB 0.345 30.117 29.762 0.018 0.000 1.131 139 H HN 0.714 nan 8.280 nan 0.000 0.641 140 E N 0.635 120.912 120.200 0.128 0.000 2.391 140 E HA 0.199 4.551 4.350 0.003 0.000 0.255 140 E C -0.490 176.144 176.600 0.057 0.000 1.187 140 E CA -0.430 56.002 56.400 0.053 0.000 0.941 140 E CB 0.988 30.765 29.700 0.129 0.000 1.010 140 E HN 0.140 nan 8.360 nan 0.000 0.458 141 R N 1.253 121.773 120.500 0.034 0.000 2.368 141 R HA 0.054 4.396 4.340 0.003 0.000 0.302 141 R C -0.802 175.518 176.300 0.033 0.000 1.002 141 R CA -0.283 55.834 56.100 0.029 0.000 0.929 141 R CB 0.962 31.272 30.300 0.017 0.000 1.073 141 R HN 0.415 nan 8.270 nan 0.000 0.464 142 Q N 4.729 124.547 119.800 0.029 0.000 2.295 142 Q HA 0.186 4.527 4.340 0.003 0.000 0.259 142 Q C -0.863 175.150 176.000 0.022 0.000 0.976 142 Q CA -0.193 55.627 55.803 0.027 0.000 0.923 142 Q CB 0.688 29.439 28.738 0.022 0.000 1.185 142 Q HN 0.452 nan 8.270 nan 0.000 0.410 143 M N 3.933 123.547 119.600 0.023 0.000 2.300 143 M HA 0.427 4.908 4.480 0.003 0.000 0.348 143 M C -0.421 175.889 176.300 0.017 0.000 1.151 143 M CA -0.172 55.140 55.300 0.019 0.000 1.046 143 M CB 1.306 33.917 32.600 0.019 0.000 1.647 143 M HN 0.582 nan 8.290 nan 0.000 0.451 144 R N 2.666 123.175 120.500 0.014 0.000 2.621 144 R HA 0.734 5.076 4.340 0.003 0.000 0.292 144 R C -2.049 174.257 176.300 0.010 0.000 0.969 144 R CA -0.752 55.355 56.100 0.012 0.000 0.887 144 R CB 1.709 32.016 30.300 0.011 0.000 1.180 144 R HN 0.608 nan 8.270 nan 0.000 0.450 145 L N 3.999 125.228 121.223 0.009 0.000 2.372 145 L HA 0.432 4.774 4.340 0.003 0.000 0.274 145 L C -1.352 175.521 176.870 0.006 0.000 0.988 145 L CA -0.379 54.465 54.840 0.008 0.000 0.833 145 L CB 1.750 43.813 42.059 0.008 0.000 1.236 145 L HN 0.643 nan 8.230 nan 0.000 0.410 146 D N 5.449 125.852 120.400 0.005 0.000 2.351 146 D HA 0.338 4.980 4.640 0.003 0.000 0.251 146 D C 0.044 176.346 176.300 0.004 0.000 1.137 146 D CA 0.174 54.176 54.000 0.004 0.000 0.879 146 D CB 1.536 42.339 40.800 0.004 0.000 1.181 146 D HN 0.469 nan 8.370 nan 0.000 0.448 147 L N 0.000 121.225 121.223 0.003 0.000 2.949 147 L HA 0.000 4.342 4.340 0.003 0.000 0.249 147 L CA 0.000 54.842 54.840 0.003 0.000 0.813 147 L CB 0.000 42.060 42.059 0.002 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502