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 3jqm_1_H DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGGVGK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRR 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.291 176.300 -0.015 0.000 0.893 10 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 10 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 11 P HA 0.225 nan 4.420 nan 0.000 0.267 11 P C -1.351 175.933 177.300 -0.026 0.000 1.205 11 P CA -0.096 62.991 63.100 -0.022 0.000 0.765 11 P CB 0.450 32.136 31.700 -0.024 0.000 0.828 12 R N 1.714 122.195 120.500 -0.031 0.000 2.566 12 R HA 0.512 4.853 4.340 0.001 0.000 0.271 12 R C -0.962 175.305 176.300 -0.055 0.000 1.071 12 R CA -0.904 55.174 56.100 -0.037 0.000 0.915 12 R CB 1.191 31.478 30.300 -0.023 0.000 1.228 12 R HN 0.304 nan 8.270 nan 0.000 0.449 13 M N 4.406 123.951 119.600 -0.091 0.000 2.201 13 M HA 0.147 4.628 4.480 0.001 0.000 0.345 13 M C -0.644 175.593 176.300 -0.104 0.000 1.352 13 M CA -0.597 54.596 55.300 -0.180 0.000 1.218 13 M CB 0.881 33.304 32.600 -0.294 0.000 1.512 13 M HN 0.590 nan 8.290 nan 0.000 0.447 14 V N 4.832 124.749 119.914 0.004 0.000 2.625 14 V HA -0.150 3.971 4.120 0.001 0.000 0.305 14 V C 0.462 176.666 176.094 0.183 0.000 1.055 14 V CA 0.437 62.792 62.300 0.091 0.000 1.209 14 V CB -0.152 31.742 31.823 0.119 0.000 0.877 14 V HN 0.744 nan 8.190 nan 0.000 0.489 15 D N 4.438 124.901 120.400 0.106 0.000 2.401 15 D HA 0.181 4.822 4.640 0.001 0.000 0.254 15 D C 0.534 176.885 176.300 0.084 0.000 1.192 15 D CA 0.171 54.236 54.000 0.107 0.000 0.885 15 D CB 1.182 42.012 40.800 0.050 0.000 1.147 15 D HN 0.438 nan 8.370 nan 0.000 0.478 16 V N 0.942 120.902 119.914 0.078 0.000 3.078 16 V HA 0.177 4.297 4.120 0.001 0.000 0.344 16 V C 1.400 177.486 176.094 -0.014 0.000 1.409 16 V CA -0.046 62.242 62.300 -0.020 0.000 1.146 16 V CB -0.097 31.625 31.823 -0.168 0.000 1.126 16 V HN 0.484 nan 8.190 nan 0.000 0.513 17 T N 1.331 115.895 114.554 0.016 0.000 2.635 17 T HA -0.193 4.157 4.350 0.001 0.000 0.267 17 T C 1.061 175.762 174.700 0.001 0.000 1.040 17 T CA 2.357 64.464 62.100 0.012 0.000 1.156 17 T CB -0.265 68.614 68.868 0.018 0.000 0.863 17 T HN 0.711 nan 8.240 nan 0.000 0.430 18 E N 1.370 121.570 120.200 0.000 0.000 2.452 18 E HA 0.219 4.570 4.350 0.001 0.000 0.293 18 E C -0.063 176.533 176.600 -0.008 0.000 1.535 18 E CA -0.074 56.325 56.400 -0.002 0.000 1.816 18 E CB 0.148 29.848 29.700 0.000 0.000 1.494 18 E HN 0.262 nan 8.360 nan 0.000 0.464 19 K N 1.798 122.189 120.400 -0.014 0.000 2.422 19 K HA 0.359 4.680 4.320 0.001 0.000 0.251 19 K C -2.630 173.960 176.600 -0.015 0.000 0.933 19 K CA -2.454 53.821 56.287 -0.019 0.000 0.798 19 K CB 1.659 34.137 32.500 -0.037 0.000 1.238 19 K HN -0.048 nan 8.250 nan 0.000 0.428 20 P HA 0.038 nan 4.420 nan 0.000 0.271 20 P C -1.088 176.210 177.300 -0.003 0.000 1.218 20 P CA -0.034 63.065 63.100 -0.002 0.000 0.780 20 P CB 0.690 32.394 31.700 0.005 0.000 0.901 21 E N 1.181 121.384 120.200 0.005 0.000 1.996 21 E HA 0.231 4.581 4.350 0.001 0.000 0.280 21 E C 0.128 176.744 176.600 0.028 0.000 1.092 21 E CA -0.182 56.223 56.400 0.008 0.000 0.862 21 E CB 0.307 30.014 29.700 0.011 0.000 1.066 21 E HN 0.485 nan 8.360 nan 0.000 0.396 22 T N 0.325 114.899 114.554 0.032 0.000 2.773 22 T HA 0.357 4.707 4.350 0.001 0.000 0.278 22 T C -0.328 174.440 174.700 0.114 0.000 1.011 22 T CA -0.867 61.278 62.100 0.075 0.000 1.014 22 T CB 0.534 69.445 68.868 0.071 0.000 1.293 22 T HN 0.242 nan 8.240 nan 0.000 0.554 23 F N 2.549 122.502 119.950 0.005 0.000 2.506 23 F HA 0.515 5.042 4.527 0.001 0.000 0.371 23 F C 0.222 176.031 175.800 0.015 0.000 1.078 23 F CA -0.727 57.280 58.000 0.012 0.000 1.195 23 F CB 0.165 39.175 39.000 0.017 0.000 1.099 23 F HN 0.368 nan 8.300 nan 0.000 0.548 24 R N 4.121 124.273 120.500 -0.581 0.000 2.686 24 R HA 0.549 4.890 4.340 0.001 0.000 0.286 24 R C -0.937 174.972 176.300 -0.651 0.000 0.969 24 R CA -0.876 54.911 56.100 -0.522 0.000 0.898 24 R CB 1.719 31.877 30.300 -0.237 0.000 1.183 24 R HN 0.706 nan 8.270 nan 0.000 0.456 25 T N -0.170 114.105 114.554 -0.464 0.000 2.942 25 T HA 0.729 5.079 4.350 0.001 0.000 0.327 25 T C -1.886 172.778 174.700 -0.060 0.000 1.360 25 T CA -0.419 61.523 62.100 -0.263 0.000 1.055 25 T CB 1.554 70.263 68.868 -0.264 0.000 1.261 25 T HN 0.702 nan 8.240 nan 0.000 0.485 26 A N 2.556 125.381 122.820 0.008 0.000 2.517 26 A HA 0.764 5.084 4.320 0.001 0.000 0.297 26 A C -0.559 177.080 177.584 0.093 0.000 1.050 26 A CA -0.635 51.444 52.037 0.070 0.000 0.694 26 A CB 1.926 20.923 19.000 -0.005 0.000 1.277 26 A HN 0.737 nan 8.150 nan 0.000 0.400 27 T N 1.007 115.656 114.554 0.157 0.000 2.863 27 T HA 0.832 5.183 4.350 0.001 0.000 0.285 27 T C -0.023 174.736 174.700 0.099 0.000 1.009 27 T CA 0.281 62.446 62.100 0.108 0.000 0.989 27 T CB 1.689 70.621 68.868 0.108 0.000 1.004 27 T HN 1.681 nan 8.240 nan 0.000 0.455 28 A N 2.310 125.157 122.820 0.045 0.000 2.564 28 A HA 0.942 5.263 4.320 0.001 0.000 0.288 28 A C -1.288 176.279 177.584 -0.029 0.000 1.164 28 A CA -0.952 51.100 52.037 0.025 0.000 0.712 28 A CB 1.669 20.672 19.000 0.005 0.000 1.303 28 A HN 0.900 nan 8.150 nan 0.000 0.418 29 E N -0.754 119.404 120.200 -0.070 0.000 2.412 29 E HA 0.755 5.105 4.350 0.001 0.000 0.279 29 E C -0.879 175.559 176.600 -0.271 0.000 0.984 29 E CA -0.749 55.533 56.400 -0.197 0.000 0.788 29 E CB 1.926 31.471 29.700 -0.258 0.000 1.277 29 E HN 1.555 nan 8.360 nan 0.000 0.455 30 A N 1.415 123.983 122.820 -0.421 0.000 2.556 30 A HA 0.809 5.130 4.320 0.001 0.000 0.294 30 A C -1.776 175.465 177.584 -0.573 0.000 1.091 30 A CA -0.809 51.020 52.037 -0.346 0.000 0.704 30 A CB 1.071 19.990 19.000 -0.134 0.000 1.300 30 A HN 0.479 nan 8.150 nan 0.000 0.406 31 F N -0.058 119.905 119.950 0.023 0.000 2.576 31 F HA 0.596 5.123 4.527 0.001 0.000 0.313 31 F C -0.207 175.609 175.800 0.026 0.000 1.078 31 F CA -0.822 57.192 58.000 0.024 0.000 0.921 31 F CB 2.656 41.669 39.000 0.022 0.000 1.232 31 F HN 0.274 nan 8.300 nan 0.000 0.459 32 V N 2.497 122.550 119.914 0.231 0.000 2.326 32 V HA 0.277 4.398 4.120 0.001 0.000 0.281 32 V C -0.488 175.688 176.094 0.137 0.000 1.015 32 V CA -0.861 61.531 62.300 0.154 0.000 0.823 32 V CB 1.147 33.045 31.823 0.125 0.000 1.009 32 V HN 0.551 nan 8.190 nan 0.000 0.436 33 E N 5.109 125.375 120.200 0.111 0.000 2.265 33 E HA 0.259 4.610 4.350 0.001 0.000 0.272 33 E C -0.490 176.154 176.600 0.073 0.000 1.067 33 E CA 0.117 56.561 56.400 0.074 0.000 0.900 33 E CB 1.061 30.791 29.700 0.050 0.000 1.017 33 E HN 0.501 nan 8.360 nan 0.000 0.431 34 L N 3.059 124.318 121.223 0.060 0.000 2.289 34 L HA 0.218 4.559 4.340 0.001 0.000 0.285 34 L C 1.254 178.146 176.870 0.037 0.000 1.049 34 L CA -0.616 54.255 54.840 0.052 0.000 0.804 34 L CB 1.193 43.280 42.059 0.047 0.000 1.195 34 L HN 0.521 nan 8.230 nan 0.000 0.428 35 T N -1.494 113.081 114.554 0.036 0.000 2.715 35 T HA 0.030 4.381 4.350 0.001 0.000 0.320 35 T C 0.843 175.554 174.700 0.018 0.000 1.046 35 T CA -0.334 61.782 62.100 0.026 0.000 0.983 35 T CB 1.098 69.981 68.868 0.025 0.000 1.183 35 T HN 0.572 nan 8.240 nan 0.000 0.522 36 E N 0.054 120.262 120.200 0.013 0.000 2.122 36 E HA 0.012 4.362 4.350 0.001 0.000 0.190 36 E C 2.029 178.633 176.600 0.007 0.000 0.977 36 E CA 0.872 57.277 56.400 0.009 0.000 0.820 36 E CB -0.427 29.277 29.700 0.007 0.000 0.770 36 E HN 0.732 nan 8.360 nan 0.000 0.462 37 E N -0.008 120.195 120.200 0.005 0.000 2.204 37 E HA -0.101 4.250 4.350 0.001 0.000 0.195 37 E C 1.678 178.276 176.600 -0.003 0.000 0.990 37 E CA 1.242 57.642 56.400 0.000 0.000 0.821 37 E CB -0.220 29.479 29.700 -0.001 0.000 0.750 37 E HN 0.360 nan 8.360 nan 0.000 0.477 38 A N 0.467 123.287 122.820 0.001 0.000 1.850 38 A HA -0.020 4.301 4.320 0.001 0.000 0.212 38 A C 2.066 179.653 177.584 0.004 0.000 1.208 38 A CA 0.775 52.811 52.037 -0.001 0.000 0.609 38 A CB -0.728 18.276 19.000 0.006 0.000 0.860 38 A HN 0.271 nan 8.150 nan 0.000 0.448 39 L N 0.340 121.570 121.223 0.011 0.000 2.089 39 L HA -0.172 4.168 4.340 0.001 0.000 0.213 39 L C 2.441 179.315 176.870 0.008 0.000 1.079 39 L CA 2.686 57.533 54.840 0.013 0.000 0.758 39 L CB -0.786 41.282 42.059 0.015 0.000 0.891 39 L HN 0.389 nan 8.230 nan 0.000 0.433 40 S N -0.751 114.952 115.700 0.004 0.000 2.336 40 S HA -0.146 4.324 4.470 0.001 0.000 0.214 40 S C 2.181 176.781 174.600 -0.000 0.000 1.032 40 S CA 1.354 59.556 58.200 0.002 0.000 1.001 40 S CB -0.695 62.506 63.200 0.001 0.000 0.953 40 S HN 0.685 nan 8.310 nan 0.000 0.430 41 A N 1.715 124.533 122.820 -0.004 0.000 1.948 41 A HA -0.082 4.239 4.320 0.001 0.000 0.220 41 A C 2.329 179.909 177.584 -0.006 0.000 1.177 41 A CA 1.810 53.842 52.037 -0.007 0.000 0.636 41 A CB -1.016 17.976 19.000 -0.014 0.000 0.815 41 A HN 0.697 nan 8.150 nan 0.000 0.449 42 L N -0.496 120.725 121.223 -0.003 0.000 2.083 42 L HA -0.153 4.187 4.340 0.001 0.000 0.209 42 L C 2.031 178.903 176.870 0.003 0.000 1.083 42 L CA 2.024 56.864 54.840 0.001 0.000 0.752 42 L CB -0.374 41.688 42.059 0.007 0.000 0.899 42 L HN 0.476 nan 8.230 nan 0.000 0.433 43 E N -0.075 120.127 120.200 0.004 0.000 2.516 43 E HA -0.120 4.231 4.350 0.001 0.000 0.199 43 E C 0.509 177.110 176.600 0.002 0.000 1.069 43 E CA 0.395 56.798 56.400 0.005 0.000 0.876 43 E CB 0.171 29.874 29.700 0.006 0.000 0.843 43 E HN 0.510 nan 8.360 nan 0.000 0.530 44 K N -0.370 120.030 120.400 0.000 0.000 2.758 44 K HA 0.203 4.524 4.320 0.001 0.000 0.208 44 K C 0.321 176.920 176.600 -0.002 0.000 1.091 44 K CA 0.160 56.447 56.287 -0.001 0.000 1.059 44 K CB 1.386 33.885 32.500 -0.002 0.000 0.801 44 K HN 0.138 nan 8.250 nan 0.000 0.470 45 G N 0.836 109.635 108.800 -0.002 0.000 2.136 45 G HA2 -0.204 3.756 3.960 0.001 0.000 0.242 45 G HA3 -0.204 3.756 3.960 0.001 0.000 0.242 45 G C 0.519 175.416 174.900 -0.006 0.000 0.989 45 G CA 0.099 45.197 45.100 -0.003 0.000 0.682 45 G HN 0.773 nan 8.290 nan 0.000 0.522 46 G N -2.029 106.766 108.800 -0.007 0.000 2.632 46 G HA2 0.093 4.053 3.960 0.001 0.000 0.224 46 G HA3 0.093 4.053 3.960 0.001 0.000 0.224 46 G C 1.040 175.930 174.900 -0.016 0.000 1.341 46 G CA 1.658 46.751 45.100 -0.013 0.000 0.880 46 G HN 1.845 nan 8.290 nan 0.000 0.566 47 V N -1.931 117.969 119.914 -0.023 0.000 3.646 47 V HA 0.556 4.677 4.120 0.001 0.000 0.277 47 V C 1.840 177.923 176.094 -0.019 0.000 1.274 47 V CA 1.365 63.650 62.300 -0.024 0.000 1.164 47 V CB -0.336 31.466 31.823 -0.035 0.000 0.926 47 V HN 2.959 nan 8.190 nan 0.000 0.442 48 G N 0.652 109.442 108.800 -0.015 0.000 2.140 48 G HA2 -0.253 3.707 3.960 0.001 0.000 0.211 48 G HA3 -0.253 3.707 3.960 0.001 0.000 0.211 48 G C 0.559 175.452 174.900 -0.013 0.000 1.013 48 G CA 0.476 45.569 45.100 -0.012 0.000 0.705 48 G HN 0.552 nan 8.290 nan 0.000 0.508 49 K N -0.487 119.904 120.400 -0.015 0.000 2.399 49 K HA 0.502 4.823 4.320 0.001 0.000 0.196 49 K C 1.110 177.704 176.600 -0.010 0.000 1.103 49 K CA 0.986 57.264 56.287 -0.014 0.000 0.986 49 K CB 0.594 33.081 32.500 -0.021 0.000 0.952 49 K HN 1.488 nan 8.250 nan 0.000 0.541 50 G N 0.728 109.522 108.800 -0.010 0.000 2.347 50 G HA2 -0.115 3.846 3.960 0.001 0.000 0.321 50 G HA3 -0.115 3.846 3.960 0.001 0.000 0.321 50 G C -1.966 172.931 174.900 -0.006 0.000 1.412 50 G CA -0.868 44.228 45.100 -0.006 0.000 0.990 50 G HN 0.054 nan 8.290 nan 0.000 0.637 51 D N 0.852 121.251 120.400 -0.003 0.000 2.382 51 D HA 0.273 4.913 4.640 0.001 0.000 0.259 51 D C -0.835 175.465 176.300 -0.000 0.000 1.224 51 D CA -1.245 52.754 54.000 -0.001 0.000 0.894 51 D CB 1.636 42.436 40.800 0.001 0.000 1.127 51 D HN -0.023 nan 8.370 nan 0.000 0.487 52 P HA -0.149 nan 4.420 nan 0.000 0.214 52 P C 1.685 178.989 177.300 0.007 0.000 1.163 52 P CA 1.076 64.178 63.100 0.002 0.000 0.889 52 P CB 0.206 31.907 31.700 0.002 0.000 0.790 53 L N -1.449 119.779 121.223 0.008 0.000 2.093 53 L HA -0.116 4.224 4.340 0.001 0.000 0.208 53 L C 2.383 179.257 176.870 0.007 0.000 1.085 53 L CA 1.249 56.095 54.840 0.010 0.000 0.755 53 L CB -1.273 40.792 42.059 0.011 0.000 0.904 53 L HN -0.122 nan 8.230 nan 0.000 0.435 54 V N -0.206 119.711 119.914 0.005 0.000 2.343 54 V HA -0.227 3.893 4.120 0.001 0.000 0.247 54 V C 2.472 178.568 176.094 0.004 0.000 1.051 54 V CA 1.543 63.846 62.300 0.004 0.000 1.036 54 V CB -0.252 31.573 31.823 0.003 0.000 0.654 54 V HN 0.212 nan 8.190 nan 0.000 0.451 55 V N 0.167 120.084 119.914 0.005 0.000 2.379 55 V HA -0.151 3.970 4.120 0.001 0.000 0.245 55 V C 2.688 178.787 176.094 0.008 0.000 1.044 55 V CA 1.658 63.962 62.300 0.006 0.000 1.036 55 V CB -1.142 30.684 31.823 0.005 0.000 0.664 55 V HN 0.527 nan 8.190 nan 0.000 0.453 56 A N -0.455 122.371 122.820 0.010 0.000 1.883 56 A HA -0.306 4.014 4.320 0.001 0.000 0.217 56 A C 2.280 179.868 177.584 0.007 0.000 1.186 56 A CA 2.108 54.152 52.037 0.013 0.000 0.624 56 A CB -0.624 18.386 19.000 0.016 0.000 0.822 56 A HN 0.517 nan 8.150 nan 0.000 0.444 57 Q N -0.513 119.290 119.800 0.004 0.000 2.170 57 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 57 Q C 2.030 178.031 176.000 0.002 0.000 0.976 57 Q CA 1.383 57.187 55.803 0.001 0.000 0.858 57 Q CB -0.177 28.561 28.738 0.001 0.000 0.907 57 Q HN 0.713 nan 8.270 nan 0.000 0.433 58 L N -0.116 121.109 121.223 0.003 0.000 2.072 58 L HA -0.088 4.253 4.340 0.001 0.000 0.205 58 L C 2.398 179.270 176.870 0.004 0.000 1.079 58 L CA 0.954 55.796 54.840 0.003 0.000 0.752 58 L CB -0.383 41.678 42.059 0.004 0.000 0.906 58 L HN 0.210 nan 8.230 nan 0.000 0.436 59 A N -0.207 122.617 122.820 0.005 0.000 1.972 59 A HA -0.126 4.195 4.320 0.001 0.000 0.219 59 A C 2.272 179.858 177.584 0.004 0.000 1.169 59 A CA 1.546 53.587 52.037 0.007 0.000 0.635 59 A CB -1.122 17.884 19.000 0.011 0.000 0.810 59 A HN 0.482 nan 8.150 nan 0.000 0.446 60 G N 0.294 109.095 108.800 0.002 0.000 2.433 60 G HA2 -0.219 3.742 3.960 0.001 0.000 0.216 60 G HA3 -0.219 3.742 3.960 0.001 0.000 0.216 60 G C 1.533 176.431 174.900 -0.003 0.000 1.186 60 G CA 1.173 46.271 45.100 -0.003 0.000 0.779 60 G HN 0.473 nan 8.290 nan 0.000 0.543 61 I N 0.354 120.923 120.570 -0.001 0.000 2.163 61 I HA -0.160 4.010 4.170 0.001 0.000 0.243 61 I C 2.769 178.887 176.117 0.000 0.000 1.085 61 I CA 0.810 62.110 61.300 -0.000 0.000 1.347 61 I CB -0.288 37.713 38.000 0.001 0.000 1.044 61 I HN 0.119 nan 8.210 nan 0.000 0.408 62 L N 0.476 121.700 121.223 0.001 0.000 2.131 62 L HA -0.214 4.127 4.340 0.001 0.000 0.210 62 L C 2.837 179.707 176.870 0.001 0.000 1.092 62 L CA 1.198 56.039 54.840 0.002 0.000 0.759 62 L CB -0.647 41.414 42.059 0.003 0.000 0.903 62 L HN 0.262 nan 8.230 nan 0.000 0.435 63 A N 0.098 122.918 122.820 -0.000 0.000 1.865 63 A HA -0.231 4.090 4.320 0.001 0.000 0.217 63 A C 2.569 180.151 177.584 -0.004 0.000 1.191 63 A CA 1.828 53.864 52.037 -0.002 0.000 0.623 63 A CB -0.856 18.142 19.000 -0.003 0.000 0.826 63 A HN 0.400 nan 8.150 nan 0.000 0.444 64 A N 0.008 122.826 122.820 -0.004 0.000 1.927 64 A HA -0.250 4.070 4.320 0.001 0.000 0.220 64 A C 2.069 179.651 177.584 -0.003 0.000 1.185 64 A CA 2.030 54.064 52.037 -0.005 0.000 0.639 64 A CB -0.542 18.455 19.000 -0.005 0.000 0.820 64 A HN 0.579 nan 8.150 nan 0.000 0.451 65 K N -0.517 119.882 120.400 -0.001 0.000 2.283 65 K HA -0.080 4.241 4.320 0.001 0.000 0.202 65 K C 1.160 177.760 176.600 -0.000 0.000 1.048 65 K CA 1.305 57.592 56.287 0.000 0.000 0.948 65 K CB -0.086 32.414 32.500 0.002 0.000 0.742 65 K HN 0.471 nan 8.250 nan 0.000 0.458 66 K N 0.085 120.485 120.400 -0.001 0.000 2.372 66 K HA 0.099 4.420 4.320 0.001 0.000 0.200 66 K C 1.334 177.931 176.600 -0.004 0.000 1.022 66 K CA 0.074 56.359 56.287 -0.002 0.000 1.125 66 K CB 0.589 33.088 32.500 -0.002 0.000 0.855 66 K HN -0.021 nan 8.250 nan 0.000 0.524 67 T N 1.563 116.115 114.554 -0.005 0.000 2.665 67 T HA -0.238 4.113 4.350 0.001 0.000 0.268 67 T C 2.024 176.720 174.700 -0.006 0.000 1.035 67 T CA 1.797 63.893 62.100 -0.007 0.000 1.151 67 T CB -0.185 68.679 68.868 -0.007 0.000 0.862 67 T HN 0.364 nan 8.240 nan 0.000 0.438 68 A N 0.833 123.651 122.820 -0.003 0.000 2.121 68 A HA -0.072 4.248 4.320 0.001 0.000 0.218 68 A C 1.990 179.567 177.584 -0.012 0.000 1.154 68 A CA 1.569 53.603 52.037 -0.006 0.000 0.679 68 A CB -0.475 18.525 19.000 0.001 0.000 0.795 68 A HN 0.417 nan 8.150 nan 0.000 0.458 69 D N -0.896 119.498 120.400 -0.010 0.000 2.271 69 D HA 0.083 4.724 4.640 0.001 0.000 0.206 69 D C 1.841 178.134 176.300 -0.012 0.000 0.967 69 D CA 0.614 54.607 54.000 -0.011 0.000 0.867 69 D CB 0.084 40.879 40.800 -0.007 0.000 0.960 69 D HN 0.428 nan 8.370 nan 0.000 0.509 70 L N -0.354 120.862 121.223 -0.012 0.000 2.200 70 L HA 0.153 4.494 4.340 0.001 0.000 0.200 70 L C 0.231 177.091 176.870 -0.016 0.000 1.072 70 L CA 0.183 55.015 54.840 -0.012 0.000 0.787 70 L CB 0.036 42.089 42.059 -0.011 0.000 0.957 70 L HN -0.082 nan 8.230 nan 0.000 0.459 71 I N 1.077 121.637 120.570 -0.017 0.000 2.347 71 I HA 0.106 4.277 4.170 0.001 0.000 0.294 71 I C -1.416 174.687 176.117 -0.025 0.000 1.090 71 I CA -1.773 59.515 61.300 -0.020 0.000 1.314 71 I CB 0.372 38.361 38.000 -0.018 0.000 1.423 71 I HN -0.163 nan 8.210 nan 0.000 0.503 72 P HA -0.209 nan 4.420 nan 0.000 0.217 72 P C 1.302 178.572 177.300 -0.050 0.000 1.162 72 P CA 1.650 64.729 63.100 -0.034 0.000 0.901 72 P CB 0.107 31.789 31.700 -0.030 0.000 0.793 73 L N -2.536 118.656 121.223 -0.051 0.000 2.592 73 L HA 0.110 4.451 4.340 0.001 0.000 0.227 73 L C 1.148 177.963 176.870 -0.093 0.000 1.127 73 L CA -0.478 54.315 54.840 -0.078 0.000 0.884 73 L CB -0.614 41.410 42.059 -0.058 0.000 1.065 73 L HN 0.061 nan 8.230 nan 0.000 0.457 74 C N 0.643 119.912 119.300 -0.051 0.000 2.652 74 C HA 0.136 4.597 4.460 0.001 0.000 0.412 74 C C 0.828 175.800 174.990 -0.031 0.000 1.294 74 C CA -0.337 58.680 59.018 -0.001 0.000 2.127 74 C CB -0.309 27.436 27.740 0.008 0.000 2.691 74 C HN 0.345 nan 8.230 nan 0.000 0.615 75 H N 4.208 123.263 119.070 -0.024 0.000 2.683 75 H HA 0.327 4.884 4.556 0.001 0.000 0.339 75 H C -2.028 173.289 175.328 -0.018 0.000 1.081 75 H CA -0.638 55.398 56.048 -0.020 0.000 1.432 75 H CB 0.212 29.961 29.762 -0.021 0.000 1.462 75 H HN 0.540 nan 8.280 nan 0.000 0.557 76 P HA 0.139 nan 4.420 nan 0.000 0.271 76 P C -0.735 176.600 177.300 0.057 0.000 1.216 76 P CA 0.052 63.180 63.100 0.046 0.000 0.771 76 P CB 0.683 32.397 31.700 0.024 0.000 0.864 77 L N 4.660 125.903 121.223 0.034 0.000 2.455 77 L HA 0.479 4.820 4.340 0.001 0.000 0.264 77 L C -2.300 174.578 176.870 0.012 0.000 0.968 77 L CA -2.061 52.792 54.840 0.022 0.000 0.827 77 L CB 2.607 44.673 42.059 0.011 0.000 1.317 77 L HN 0.256 nan 8.230 nan 0.000 0.407 78 P HA 0.305 nan 4.420 nan 0.000 0.287 78 P C -1.123 176.182 177.300 0.008 0.000 1.281 78 P CA -0.295 62.811 63.100 0.010 0.000 0.781 78 P CB 1.025 32.732 31.700 0.012 0.000 0.903 79 L N 3.160 124.388 121.223 0.007 0.000 2.276 79 L HA 0.231 4.571 4.340 0.001 0.000 0.286 79 L C 1.928 178.806 176.870 0.014 0.000 1.061 79 L CA -0.332 54.511 54.840 0.006 0.000 0.807 79 L CB 1.102 43.163 42.059 0.003 0.000 1.177 79 L HN 0.442 nan 8.230 nan 0.000 0.429 80 T N -1.478 113.089 114.554 0.021 0.000 3.067 80 T HA 0.224 4.574 4.350 0.001 0.000 0.261 80 T C 0.704 175.426 174.700 0.036 0.000 1.110 80 T CA 0.359 62.480 62.100 0.035 0.000 1.113 80 T CB 0.181 69.084 68.868 0.058 0.000 0.917 80 T HN 0.714 nan 8.240 nan 0.000 0.499 81 G N -0.199 108.618 108.800 0.028 0.000 2.733 81 G HA2 0.514 4.475 3.960 0.001 0.000 0.297 81 G HA3 0.514 4.475 3.960 0.001 0.000 0.297 81 G C -2.038 172.873 174.900 0.017 0.000 1.452 81 G CA -0.631 44.486 45.100 0.028 0.000 0.940 81 G HN 0.260 nan 8.290 nan 0.000 0.547 82 V N 0.956 120.879 119.914 0.014 0.000 2.567 82 V HA 0.576 4.697 4.120 0.001 0.000 0.298 82 V C -0.566 175.533 176.094 0.008 0.000 1.047 82 V CA -0.668 61.637 62.300 0.008 0.000 0.880 82 V CB 1.749 33.575 31.823 0.005 0.000 1.009 82 V HN 0.846 nan 8.190 nan 0.000 0.429 83 E N 3.215 123.419 120.200 0.007 0.000 2.218 83 E HA 0.711 5.062 4.350 0.001 0.000 0.263 83 E C -1.618 174.981 176.600 -0.000 0.000 0.879 83 E CA -0.415 55.988 56.400 0.005 0.000 0.762 83 E CB 2.197 31.901 29.700 0.008 0.000 1.166 83 E HN 0.496 nan 8.360 nan 0.000 0.415 84 V N 3.988 123.901 119.914 -0.002 0.000 2.495 84 V HA 0.526 4.647 4.120 0.001 0.000 0.298 84 V C -0.430 175.659 176.094 -0.008 0.000 1.031 84 V CA -0.821 61.475 62.300 -0.007 0.000 0.871 84 V CB 1.651 33.469 31.823 -0.007 0.000 0.988 84 V HN 0.567 nan 8.190 nan 0.000 0.432 85 R N 3.940 124.432 120.500 -0.013 0.000 2.439 85 R HA 0.738 5.079 4.340 0.001 0.000 0.310 85 R C -1.860 174.429 176.300 -0.017 0.000 0.955 85 R CA -0.336 55.757 56.100 -0.012 0.000 0.853 85 R CB 1.743 32.036 30.300 -0.012 0.000 1.171 85 R HN 0.469 nan 8.270 nan 0.000 0.449 86 V N 5.637 125.546 119.914 -0.008 0.000 2.483 86 V HA 0.482 4.602 4.120 0.001 0.000 0.297 86 V C -0.752 175.345 176.094 0.005 0.000 1.027 86 V CA -0.623 61.674 62.300 -0.005 0.000 0.855 86 V CB 1.390 33.213 31.823 -0.000 0.000 0.995 86 V HN 0.938 nan 8.190 nan 0.000 0.424 87 E N 4.595 124.802 120.200 0.012 0.000 2.331 87 E HA 0.614 4.965 4.350 0.001 0.000 0.275 87 E C -1.389 175.234 176.600 0.039 0.000 0.895 87 E CA -1.128 55.286 56.400 0.023 0.000 0.753 87 E CB 2.935 32.649 29.700 0.022 0.000 1.216 87 E HN 0.426 nan 8.360 nan 0.000 0.434 88 L N 2.628 123.873 121.223 0.037 0.000 2.349 88 L HA 0.319 4.659 4.340 0.001 0.000 0.275 88 L C -1.119 175.779 176.870 0.047 0.000 1.115 88 L CA -0.077 54.789 54.840 0.044 0.000 0.820 88 L CB 0.522 42.601 42.059 0.032 0.000 1.135 88 L HN 0.652 nan 8.230 nan 0.000 0.445 89 L N 6.327 127.585 121.223 0.058 0.000 2.445 89 L HA 0.320 4.661 4.340 0.001 0.000 0.252 89 L C 1.173 178.067 176.870 0.040 0.000 1.105 89 L CA -0.410 54.462 54.840 0.054 0.000 0.943 89 L CB 0.835 42.940 42.059 0.077 0.000 1.277 89 L HN 0.818 nan 8.230 nan 0.000 0.465 90 K N 2.003 122.421 120.400 0.029 0.000 2.034 90 K HA -0.268 4.053 4.320 0.001 0.000 0.214 90 K C 2.012 178.622 176.600 0.016 0.000 1.051 90 K CA 2.142 58.442 56.287 0.022 0.000 0.931 90 K CB 0.080 32.590 32.500 0.017 0.000 0.715 90 K HN 0.665 nan 8.250 nan 0.000 0.446 91 A N 1.176 124.004 122.820 0.014 0.000 1.971 91 A HA -0.247 4.074 4.320 0.001 0.000 0.222 91 A C 1.550 179.136 177.584 0.002 0.000 1.182 91 A CA 2.216 54.257 52.037 0.007 0.000 0.649 91 A CB -0.481 18.523 19.000 0.007 0.000 0.818 91 A HN 0.611 nan 8.150 nan 0.000 0.458 92 E N -1.175 119.027 120.200 0.004 0.000 2.481 92 E HA 0.129 4.480 4.350 0.001 0.000 0.198 92 E C -0.420 176.179 176.600 -0.002 0.000 1.027 92 E CA -0.082 56.312 56.400 -0.010 0.000 0.900 92 E CB 0.118 29.803 29.700 -0.026 0.000 0.993 92 E HN 0.555 nan 8.360 nan 0.000 0.482 93 K N 1.156 121.564 120.400 0.013 0.000 3.077 93 K HA -0.218 4.102 4.320 0.001 0.000 0.264 93 K C -0.322 176.299 176.600 0.034 0.000 1.008 93 K CA 0.501 56.801 56.287 0.021 0.000 0.740 93 K CB -1.102 31.406 32.500 0.013 0.000 1.273 93 K HN 0.102 nan 8.250 nan 0.000 0.477 94 R N 0.337 120.867 120.500 0.050 0.000 2.575 94 R HA 0.382 4.723 4.340 0.001 0.000 0.293 94 R C -0.695 175.682 176.300 0.130 0.000 0.983 94 R CA -0.781 55.375 56.100 0.092 0.000 0.887 94 R CB 1.995 32.342 30.300 0.080 0.000 1.184 94 R HN -0.057 nan 8.270 nan 0.000 0.445 95 V N 4.183 124.182 119.914 0.142 0.000 2.432 95 V HA 0.358 4.479 4.120 0.001 0.000 0.275 95 V C 0.274 176.460 176.094 0.154 0.000 1.043 95 V CA -0.364 62.006 62.300 0.116 0.000 0.925 95 V CB 1.284 33.157 31.823 0.083 0.000 0.985 95 V HN 0.612 nan 8.190 nan 0.000 0.466 96 R N 5.101 125.666 120.500 0.109 0.000 2.514 96 R HA 0.731 5.071 4.340 0.001 0.000 0.301 96 R C -1.344 174.909 176.300 -0.078 0.000 0.962 96 R CA -0.591 55.518 56.100 0.015 0.000 0.882 96 R CB 1.251 31.609 30.300 0.096 0.000 1.143 96 R HN 0.697 nan 8.270 nan 0.000 0.452 97 I N 2.378 122.832 120.570 -0.193 0.000 2.545 97 I HA 0.377 4.547 4.170 0.001 0.000 0.292 97 I C -0.601 175.418 176.117 -0.163 0.000 1.040 97 I CA -0.704 60.517 61.300 -0.133 0.000 1.068 97 I CB 2.262 40.202 38.000 -0.100 0.000 1.251 97 I HN 0.631 nan 8.210 nan 0.000 0.424 98 E N 4.105 124.248 120.200 -0.094 0.000 2.314 98 E HA 0.810 5.161 4.350 0.001 0.000 0.272 98 E C -1.783 174.792 176.600 -0.042 0.000 0.884 98 E CA -0.783 55.572 56.400 -0.075 0.000 0.753 98 E CB 2.614 32.282 29.700 -0.054 0.000 1.213 98 E HN 0.725 nan 8.360 nan 0.000 0.432 99 A N 2.405 125.208 122.820 -0.029 0.000 2.455 99 A HA 0.661 4.982 4.320 0.001 0.000 0.300 99 A C -1.085 176.498 177.584 -0.001 0.000 1.040 99 A CA -0.558 51.470 52.037 -0.015 0.000 0.697 99 A CB 2.168 21.157 19.000 -0.018 0.000 1.265 99 A HN 0.431 nan 8.150 nan 0.000 0.407 100 T N 1.669 116.225 114.554 0.003 0.000 2.840 100 T HA 0.573 4.924 4.350 0.001 0.000 0.287 100 T C -0.710 173.995 174.700 0.007 0.000 0.991 100 T CA -0.283 61.824 62.100 0.012 0.000 0.964 100 T CB 1.188 70.065 68.868 0.015 0.000 0.954 100 T HN 0.563 nan 8.240 nan 0.000 0.438 101 V N 3.993 123.908 119.914 0.000 0.000 2.715 101 V HA 0.670 4.790 4.120 0.001 0.000 0.310 101 V C -0.319 175.757 176.094 -0.030 0.000 1.054 101 V CA -0.889 61.405 62.300 -0.010 0.000 0.928 101 V CB 2.203 34.016 31.823 -0.016 0.000 1.007 101 V HN 0.763 nan 8.190 nan 0.000 0.437 102 K N 1.070 121.454 120.400 -0.026 0.000 2.509 102 K HA 0.857 5.178 4.320 0.001 0.000 0.266 102 K C -0.766 175.814 176.600 -0.033 0.000 0.987 102 K CA -0.673 55.580 56.287 -0.056 0.000 0.868 102 K CB 2.449 34.960 32.500 0.017 0.000 1.421 102 K HN 0.764 nan 8.250 nan 0.000 0.444 103 T N -0.218 114.305 114.554 -0.052 0.000 2.658 103 T HA 0.320 4.670 4.350 0.001 0.000 0.306 103 T C -1.934 172.771 174.700 0.008 0.000 1.544 103 T CA -0.774 61.318 62.100 -0.012 0.000 0.991 103 T CB 1.265 70.116 68.868 -0.029 0.000 1.774 103 T HN 0.502 nan 8.240 nan 0.000 0.479 104 K N 0.980 121.392 120.400 0.019 0.000 2.675 104 K HA 0.728 5.048 4.320 0.001 0.000 0.224 104 K C -1.034 175.571 176.600 0.009 0.000 1.003 104 K CA -0.409 55.900 56.287 0.037 0.000 1.034 104 K CB 0.533 33.070 32.500 0.061 0.000 1.218 104 K HN 0.817 nan 8.250 nan 0.000 0.507 105 A N 2.508 125.320 122.820 -0.015 0.000 2.534 105 A HA 0.447 4.768 4.320 0.001 0.000 0.300 105 A C -0.949 176.606 177.584 -0.049 0.000 1.223 105 A CA -0.690 51.329 52.037 -0.030 0.000 0.666 105 A CB 0.936 19.911 19.000 -0.042 0.000 1.316 105 A HN 0.554 nan 8.150 nan 0.000 0.468 106 E N -0.028 120.127 120.200 -0.074 0.000 2.451 106 E HA 0.355 4.706 4.350 0.001 0.000 0.194 106 E C -0.001 176.514 176.600 -0.141 0.000 1.027 106 E CA 0.470 56.817 56.400 -0.088 0.000 0.914 106 E CB 0.824 30.477 29.700 -0.080 0.000 1.054 106 E HN 0.445 nan 8.360 nan 0.000 0.461 107 T N -1.047 113.414 114.554 -0.156 0.000 2.841 107 T HA 0.636 4.987 4.350 0.001 0.000 0.296 107 T C -0.107 174.513 174.700 -0.133 0.000 1.166 107 T CA -0.497 61.488 62.100 -0.191 0.000 1.007 107 T CB 1.278 69.939 68.868 -0.346 0.000 1.253 107 T HN 0.152 nan 8.240 nan 0.000 0.511 108 G N -0.176 108.553 108.800 -0.119 0.000 2.580 108 G HA2 0.508 4.469 3.960 0.001 0.000 0.278 108 G HA3 0.508 4.469 3.960 0.001 0.000 0.278 108 G C 0.385 175.235 174.900 -0.085 0.000 1.212 108 G CA -0.050 44.987 45.100 -0.104 0.000 0.939 108 G HN 1.163 nan 8.290 nan 0.000 0.513 109 V N -2.253 117.611 119.914 -0.085 0.000 2.909 109 V HA 0.358 4.479 4.120 0.001 0.000 0.362 109 V C 0.902 176.962 176.094 -0.056 0.000 1.356 109 V CA -0.218 62.044 62.300 -0.064 0.000 1.195 109 V CB 0.040 31.824 31.823 -0.065 0.000 1.256 109 V HN 0.587 nan 8.190 nan 0.000 0.567 110 E N 0.523 120.681 120.200 -0.069 0.000 2.072 110 E HA -0.055 4.296 4.350 0.001 0.000 0.191 110 E C 2.014 178.581 176.600 -0.054 0.000 0.985 110 E CA 1.615 57.973 56.400 -0.070 0.000 0.801 110 E CB -0.175 29.456 29.700 -0.115 0.000 0.750 110 E HN 0.411 nan 8.360 nan 0.000 0.452 111 M N 0.518 120.089 119.600 -0.049 0.000 2.080 111 M HA -0.159 4.322 4.480 0.001 0.000 0.260 111 M C 1.927 178.211 176.300 -0.026 0.000 1.068 111 M CA 1.549 56.828 55.300 -0.035 0.000 1.109 111 M CB -0.891 31.693 32.600 -0.026 0.000 1.342 111 M HN -0.004 nan 8.290 nan 0.000 0.405 112 E N 0.495 120.681 120.200 -0.024 0.000 2.118 112 E HA -0.081 4.270 4.350 0.001 0.000 0.195 112 E C 2.120 178.709 176.600 -0.018 0.000 0.992 112 E CA 1.635 58.024 56.400 -0.018 0.000 0.804 112 E CB -0.479 29.211 29.700 -0.017 0.000 0.741 112 E HN 0.530 nan 8.360 nan 0.000 0.458 113 A N 0.352 123.160 122.820 -0.020 0.000 1.872 113 A HA -0.132 4.188 4.320 0.001 0.000 0.214 113 A C 2.061 179.633 177.584 -0.019 0.000 1.187 113 A CA 1.303 53.330 52.037 -0.016 0.000 0.614 113 A CB -0.262 18.733 19.000 -0.009 0.000 0.826 113 A HN 0.108 nan 8.150 nan 0.000 0.442 114 M N -0.337 119.249 119.600 -0.024 0.000 2.099 114 M HA -0.086 4.394 4.480 0.001 0.000 0.262 114 M C 2.175 178.461 176.300 -0.023 0.000 1.067 114 M CA 1.961 57.246 55.300 -0.025 0.000 1.124 114 M CB -1.917 30.664 32.600 -0.030 0.000 1.353 114 M HN 0.411 nan 8.290 nan 0.000 0.410 115 T N 1.172 115.713 114.554 -0.021 0.000 2.788 115 T HA -0.029 4.322 4.350 0.001 0.000 0.268 115 T C 1.909 176.600 174.700 -0.015 0.000 1.044 115 T CA 1.457 63.547 62.100 -0.017 0.000 1.139 115 T CB -0.267 68.592 68.868 -0.015 0.000 0.867 115 T HN 0.470 nan 8.240 nan 0.000 0.454 116 A N 0.426 123.237 122.820 -0.015 0.000 1.898 116 A HA -0.094 4.226 4.320 0.001 0.000 0.216 116 A C 2.676 180.249 177.584 -0.018 0.000 1.181 116 A CA 1.293 53.322 52.037 -0.014 0.000 0.620 116 A CB -1.216 17.777 19.000 -0.013 0.000 0.819 116 A HN 0.610 nan 8.150 nan 0.000 0.442 117 C N -1.225 118.059 119.300 -0.026 0.000 2.476 117 C HA 0.139 4.600 4.460 0.001 0.000 0.278 117 C C 3.340 178.311 174.990 -0.031 0.000 1.274 117 C CA 0.685 59.679 59.018 -0.040 0.000 1.713 117 C CB -1.210 26.495 27.740 -0.058 0.000 2.039 117 C HN 0.700 nan 8.230 nan 0.000 0.484 118 A N 0.223 123.029 122.820 -0.024 0.000 1.858 118 A HA -0.129 4.192 4.320 0.001 0.000 0.216 118 A C 2.208 179.788 177.584 -0.007 0.000 1.190 118 A CA 2.204 54.231 52.037 -0.017 0.000 0.617 118 A CB -0.831 18.159 19.000 -0.017 0.000 0.827 118 A HN 0.363 nan 8.150 nan 0.000 0.443 119 V N -0.252 119.659 119.914 -0.005 0.000 2.970 119 V HA -0.132 3.989 4.120 0.001 0.000 0.260 119 V C 2.841 178.942 176.094 0.011 0.000 1.100 119 V CA 1.442 63.744 62.300 0.004 0.000 1.122 119 V CB -0.955 30.870 31.823 0.003 0.000 0.721 119 V HN 0.630 nan 8.190 nan 0.000 0.483 120 A N 0.367 123.189 122.820 0.004 0.000 1.854 120 A HA -0.033 4.287 4.320 0.001 0.000 0.214 120 A C 2.477 180.074 177.584 0.021 0.000 1.192 120 A CA 1.731 53.772 52.037 0.007 0.000 0.611 120 A CB -0.849 18.146 19.000 -0.008 0.000 0.832 120 A HN 0.520 nan 8.150 nan 0.000 0.442 121 A N -0.120 122.710 122.820 0.017 0.000 1.917 121 A HA -0.134 4.187 4.320 0.001 0.000 0.219 121 A C 2.168 179.798 177.584 0.077 0.000 1.182 121 A CA 1.662 53.722 52.037 0.039 0.000 0.633 121 A CB -0.742 18.272 19.000 0.023 0.000 0.819 121 A HN 0.487 nan 8.150 nan 0.000 0.448 122 L N -0.947 120.312 121.223 0.059 0.000 2.127 122 L HA -0.169 4.172 4.340 0.001 0.000 0.211 122 L C 2.713 179.665 176.870 0.137 0.000 1.089 122 L CA 1.749 56.643 54.840 0.090 0.000 0.757 122 L CB -0.747 41.338 42.059 0.045 0.000 0.899 122 L HN 0.371 nan 8.230 nan 0.000 0.434 123 T N -0.922 113.683 114.554 0.084 0.000 2.857 123 T HA -0.103 4.248 4.350 0.001 0.000 0.266 123 T C 2.021 176.761 174.700 0.065 0.000 1.048 123 T CA 0.822 62.962 62.100 0.067 0.000 1.139 123 T CB 0.014 68.904 68.868 0.037 0.000 0.874 123 T HN 0.022 nan 8.240 nan 0.000 0.455 124 V N 0.845 120.802 119.914 0.072 0.000 2.287 124 V HA -0.206 3.915 4.120 0.001 0.000 0.248 124 V C 2.034 178.172 176.094 0.072 0.000 1.053 124 V CA 1.794 64.131 62.300 0.061 0.000 1.027 124 V CB -0.654 31.211 31.823 0.069 0.000 0.646 124 V HN 0.538 nan 8.190 nan 0.000 0.447 125 Y N 1.339 121.647 120.300 0.012 0.000 2.114 125 Y HA -0.311 4.240 4.550 0.001 0.000 0.282 125 Y C 2.314 178.220 175.900 0.010 0.000 1.165 125 Y CA 2.359 60.467 58.100 0.013 0.000 1.148 125 Y CB -0.459 38.008 38.460 0.013 0.000 0.972 125 Y HN 0.449 nan 8.280 nan 0.000 0.504 126 D N -0.871 119.527 120.400 -0.004 0.000 2.144 126 D HA -0.156 4.485 4.640 0.001 0.000 0.200 126 D C 1.751 177.990 176.300 -0.102 0.000 0.978 126 D CA 1.310 55.267 54.000 -0.072 0.000 0.833 126 D CB -0.075 40.746 40.800 0.034 0.000 0.961 126 D HN 0.240 nan 8.370 nan 0.000 0.470 127 M N -0.236 119.328 119.600 -0.060 0.000 2.659 127 M HA 0.118 4.599 4.480 0.001 0.000 0.243 127 M C 0.977 177.233 176.300 -0.074 0.000 1.111 127 M CA 0.639 55.908 55.300 -0.051 0.000 1.070 127 M CB 0.018 32.606 32.600 -0.020 0.000 1.525 127 M HN 0.205 nan 8.290 nan 0.000 0.517 128 L N -0.922 120.224 121.223 -0.129 0.000 3.128 128 L HA 0.058 4.398 4.340 0.001 0.000 0.277 128 L C 1.905 178.649 176.870 -0.211 0.000 1.171 128 L CA -0.007 54.754 54.840 -0.131 0.000 1.008 128 L CB 0.064 42.072 42.059 -0.086 0.000 1.442 128 L HN 0.216 nan 8.230 nan 0.000 0.584 129 K N 1.343 121.516 120.400 -0.379 0.000 2.360 129 K HA -0.096 4.224 4.320 0.001 0.000 0.201 129 K C 1.693 178.166 176.600 -0.211 0.000 1.046 129 K CA 1.415 57.430 56.287 -0.454 0.000 0.940 129 K CB -0.186 31.877 32.500 -0.728 0.000 0.748 129 K HN 0.206 nan 8.250 nan 0.000 0.465 130 A N 1.099 123.831 122.820 -0.146 0.000 2.066 130 A HA 0.126 4.447 4.320 0.001 0.000 0.218 130 A C 2.285 179.831 177.584 -0.064 0.000 1.157 130 A CA 1.221 53.208 52.037 -0.084 0.000 0.670 130 A CB -0.388 18.573 19.000 -0.064 0.000 0.804 130 A HN 0.509 nan 8.150 nan 0.000 0.453 131 A N -1.853 120.924 122.820 -0.071 0.000 2.044 131 A HA 0.505 4.826 4.320 0.001 0.000 0.213 131 A C 0.771 178.332 177.584 -0.038 0.000 1.169 131 A CA 0.904 52.913 52.037 -0.046 0.000 0.724 131 A CB 0.160 19.137 19.000 -0.040 0.000 0.840 131 A HN 0.354 nan 8.150 nan 0.000 0.463 132 S N -1.687 113.980 115.700 -0.056 0.000 2.570 132 S HA 0.311 4.782 4.470 0.001 0.000 0.286 132 S C -0.226 174.357 174.600 -0.029 0.000 1.143 132 S CA -0.645 57.541 58.200 -0.023 0.000 0.921 132 S CB 1.580 64.780 63.200 0.001 0.000 1.108 132 S HN 0.335 nan 8.310 nan 0.000 0.456 133 K N 0.981 121.399 120.400 0.031 0.000 2.354 133 K HA 0.164 4.484 4.320 0.001 0.000 0.194 133 K C 1.626 178.357 176.600 0.219 0.000 1.045 133 K CA 0.261 56.620 56.287 0.119 0.000 1.026 133 K CB 0.247 32.808 32.500 0.101 0.000 0.866 133 K HN 0.673 nan 8.250 nan 0.000 0.530 134 G N 1.632 110.510 108.800 0.131 0.000 3.124 134 G HA2 0.054 4.014 3.960 0.001 0.000 0.212 134 G HA3 0.054 4.014 3.960 0.001 0.000 0.212 134 G C 0.444 175.423 174.900 0.131 0.000 1.181 134 G CA -0.178 44.989 45.100 0.111 0.000 0.803 134 G HN 0.014 nan 8.290 nan 0.000 0.529 135 L N 0.284 121.638 121.223 0.219 0.000 2.483 135 L HA 0.282 4.623 4.340 0.001 0.000 0.275 135 L C -0.069 176.899 176.870 0.163 0.000 1.220 135 L CA -0.046 54.926 54.840 0.220 0.000 0.833 135 L CB 1.035 43.294 42.059 0.333 0.000 1.102 135 L HN -0.150 nan 8.230 nan 0.000 0.490 136 V N 2.833 122.811 119.914 0.107 0.000 2.760 136 V HA 0.324 4.444 4.120 0.001 0.000 0.309 136 V C -0.107 176.018 176.094 0.052 0.000 1.077 136 V CA -0.611 61.714 62.300 0.041 0.000 0.910 136 V CB 2.388 34.230 31.823 0.032 0.000 1.008 136 V HN 0.397 nan 8.190 nan 0.000 0.424 137 I N 3.913 124.491 120.570 0.012 0.000 2.294 137 I HA 0.166 4.337 4.170 0.001 0.000 0.295 137 I C 1.627 177.781 176.117 0.062 0.000 1.098 137 I CA 0.367 61.691 61.300 0.041 0.000 1.277 137 I CB 0.716 38.716 38.000 -0.001 0.000 1.434 137 I HN 0.879 nan 8.210 nan 0.000 0.498 138 S N 5.707 121.476 115.700 0.116 0.000 2.357 138 S HA -0.010 4.460 4.470 0.001 0.000 0.221 138 S C 0.666 175.348 174.600 0.137 0.000 1.031 138 S CA 0.403 58.670 58.200 0.111 0.000 0.982 138 S CB 0.089 63.346 63.200 0.095 0.000 0.853 138 S HN 0.734 nan 8.310 nan 0.000 0.458 139 Q N 0.433 120.374 119.800 0.234 0.000 2.280 139 Q HA 0.545 4.886 4.340 0.001 0.000 0.259 139 Q C -2.068 174.020 176.000 0.147 0.000 0.964 139 Q CA -0.457 55.472 55.803 0.209 0.000 0.844 139 Q CB 2.638 31.544 28.738 0.279 0.000 1.334 139 Q HN 0.197 nan 8.270 nan 0.000 0.423 140 V N 3.111 123.066 119.914 0.069 0.000 2.459 140 V HA 0.718 4.839 4.120 0.001 0.000 0.295 140 V C -0.254 175.861 176.094 0.034 0.000 1.029 140 V CA -0.544 61.765 62.300 0.016 0.000 0.874 140 V CB 1.365 33.188 31.823 -0.001 0.000 0.985 140 V HN 0.780 nan 8.190 nan 0.000 0.438 141 R N 3.426 123.945 120.500 0.031 0.000 2.634 141 R HA 0.613 4.954 4.340 0.001 0.000 0.263 141 R C -1.841 174.505 176.300 0.078 0.000 1.060 141 R CA -1.026 55.112 56.100 0.063 0.000 0.898 141 R CB 1.410 31.778 30.300 0.112 0.000 1.253 141 R HN 0.484 nan 8.270 nan 0.000 0.461 142 L N 2.303 123.579 121.223 0.089 0.000 2.426 142 L HA 0.231 4.571 4.340 0.001 0.000 0.271 142 L C 0.105 177.189 176.870 0.356 0.000 1.169 142 L CA 0.147 55.071 54.840 0.139 0.000 0.836 142 L CB 0.774 42.814 42.059 -0.033 0.000 1.112 142 L HN 0.838 nan 8.230 nan 0.000 0.465 143 L N 3.437 124.860 121.223 0.333 0.000 2.547 143 L HA 0.282 4.623 4.340 0.001 0.000 0.218 143 L C 0.020 177.112 176.870 0.370 0.000 1.048 143 L CA -0.173 54.846 54.840 0.298 0.000 0.859 143 L CB 0.092 42.248 42.059 0.163 0.000 1.128 143 L HN 0.630 nan 8.230 nan 0.000 0.483 144 H N 0.678 119.924 119.070 0.293 0.000 3.064 144 H HA 0.418 4.975 4.556 0.002 0.000 0.352 144 H C -1.886 173.591 175.328 0.247 0.000 1.260 144 H CA -0.638 55.574 56.048 0.275 0.000 1.160 144 H CB 2.651 32.481 29.762 0.113 0.000 1.879 144 H HN -0.103 nan 8.280 nan 0.000 0.544 145 K N 2.889 123.024 120.400 -0.441 0.000 2.546 145 K HA 0.728 5.049 4.320 0.001 0.000 0.264 145 K C -2.249 174.116 176.600 -0.392 0.000 0.937 145 K CA -0.484 55.668 56.287 -0.224 0.000 0.833 145 K CB 2.389 34.843 32.500 -0.076 0.000 1.378 145 K HN 0.650 nan 8.250 nan 0.000 0.432 146 A N 1.372 124.116 122.820 -0.127 0.000 2.574 146 A HA 0.855 5.175 4.320 0.001 0.000 0.297 146 A C -0.402 177.136 177.584 -0.077 0.000 1.062 146 A CA -0.162 51.855 52.037 -0.032 0.000 0.686 146 A CB 1.486 20.592 19.000 0.176 0.000 1.285 146 A HN 1.424 nan 8.150 nan 0.000 0.403 147 G N -0.364 108.430 108.800 -0.011 0.000 2.570 147 G HA2 0.636 4.597 3.960 0.001 0.000 0.686 147 G HA3 0.636 4.597 3.960 0.001 0.000 0.686 147 G C 0.915 175.801 174.900 -0.025 0.000 1.257 147 G CA 0.644 45.732 45.100 -0.020 0.000 0.846 147 G HN 3.117 nan 8.290 nan 0.000 0.627 148 G N -0.280 108.512 108.800 -0.014 0.000 2.787 148 G HA2 0.087 4.048 3.960 0.001 0.000 0.685 148 G HA3 0.087 4.048 3.960 0.001 0.000 0.685 148 G C 0.858 175.754 174.900 -0.006 0.000 1.437 148 G CA 0.585 45.671 45.100 -0.023 0.000 0.872 148 G HN 1.458 nan 8.290 nan 0.000 0.566 149 K N 0.375 120.769 120.400 -0.010 0.000 2.015 149 K HA -0.217 4.104 4.320 0.001 0.000 0.220 149 K C 3.022 179.626 176.600 0.006 0.000 1.055 149 K CA 2.599 58.885 56.287 -0.001 0.000 0.951 149 K CB -0.439 32.056 32.500 -0.007 0.000 0.725 149 K HN 1.051 nan 8.250 nan 0.000 0.449 150 S N 0.332 116.033 115.700 0.002 0.000 2.584 150 S HA -0.011 4.459 4.470 0.001 0.000 0.240 150 S C 1.194 175.813 174.600 0.032 0.000 0.975 150 S CA 0.527 58.737 58.200 0.016 0.000 0.949 150 S CB -0.953 62.253 63.200 0.011 0.000 0.761 150 S HN 0.583 nan 8.310 nan 0.000 0.536 151 G N 1.236 110.051 108.800 0.026 0.000 2.564 151 G HA2 -0.341 3.619 3.960 0.001 0.000 0.273 151 G HA3 -0.341 3.619 3.960 0.001 0.000 0.273 151 G C -0.334 174.589 174.900 0.039 0.000 1.242 151 G CA 0.217 45.340 45.100 0.038 0.000 0.951 151 G HN 0.734 nan 8.290 nan 0.000 0.564 152 E N -0.795 119.433 120.200 0.046 0.000 2.373 152 E HA 0.474 4.825 4.350 0.001 0.000 0.263 152 E C -0.709 175.927 176.600 0.060 0.000 1.073 152 E CA -0.517 55.893 56.400 0.018 0.000 0.894 152 E CB 0.619 30.348 29.700 0.048 0.000 1.008 152 E HN 0.615 nan 8.360 nan 0.000 0.420 153 W N 3.232 124.385 121.300 -0.245 0.000 3.032 153 W HA 0.446 5.107 4.660 0.001 0.000 0.335 153 W C -1.113 175.301 176.519 -0.174 0.000 1.154 153 W CA -0.562 56.678 57.345 -0.175 0.000 1.204 153 W CB 1.200 30.564 29.460 -0.159 0.000 1.416 153 W HN 0.413 nan 8.180 nan 0.000 0.521 154 R N 2.095 121.960 120.500 -1.059 0.000 2.947 154 R HA 0.508 4.848 4.340 0.001 0.000 0.253 154 R C -0.691 174.767 176.300 -1.403 0.000 1.208 154 R CA -1.319 54.274 56.100 -0.845 0.000 1.012 154 R CB 1.605 31.684 30.300 -0.368 0.000 1.267 154 R HN 0.547 nan 8.270 nan 0.000 0.473 155 R N 0.000 120.109 120.500 -0.652 0.000 2.786 155 R HA 0.000 4.341 4.340 0.001 0.000 0.208 155 R CA 0.000 55.846 56.100 -0.424 0.000 0.921 155 R CB 0.000 30.223 30.300 -0.129 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535