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_F 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 0.000 176.293 176.300 -0.012 0.000 0.893 10 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 10 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 11 P HA -0.008 nan 4.420 nan 0.000 0.263 11 P C -0.978 176.307 177.300 -0.024 0.000 1.175 11 P CA -0.007 63.081 63.100 -0.021 0.000 0.761 11 P CB 0.507 32.194 31.700 -0.022 0.000 0.794 12 R N 3.078 123.560 120.500 -0.029 0.000 2.561 12 R HA 0.354 4.694 4.340 -0.000 0.000 0.266 12 R C -1.351 174.918 176.300 -0.051 0.000 1.091 12 R CA -0.676 55.405 56.100 -0.032 0.000 0.927 12 R CB 1.081 31.371 30.300 -0.016 0.000 1.240 12 R HN 0.516 nan 8.270 nan 0.000 0.449 13 M N 6.404 125.956 119.600 -0.080 0.000 2.319 13 M HA 0.107 4.587 4.480 -0.000 0.000 0.343 13 M C -0.252 176.017 176.300 -0.052 0.000 1.364 13 M CA -0.436 54.766 55.300 -0.163 0.000 1.292 13 M CB 0.723 33.169 32.600 -0.257 0.000 1.432 13 M HN 0.520 nan 8.290 nan 0.000 0.448 14 V N 5.980 125.914 119.914 0.033 0.000 2.678 14 V HA -0.152 3.968 4.120 -0.000 0.000 0.304 14 V C -0.078 176.119 176.094 0.172 0.000 1.086 14 V CA 0.859 63.222 62.300 0.104 0.000 1.246 14 V CB 0.208 32.105 31.823 0.123 0.000 0.861 14 V HN 0.901 nan 8.190 nan 0.000 0.491 15 D N 4.988 125.444 120.400 0.093 0.000 2.342 15 D HA 0.214 4.854 4.640 -0.000 0.000 0.260 15 D C 0.461 176.797 176.300 0.061 0.000 1.278 15 D CA 0.404 54.453 54.000 0.082 0.000 0.910 15 D CB 0.831 41.656 40.800 0.042 0.000 1.079 15 D HN 0.591 nan 8.370 nan 0.000 0.496 16 V N 1.548 121.496 119.914 0.056 0.000 2.887 16 V HA 0.265 4.384 4.120 -0.000 0.000 0.370 16 V C 0.808 176.890 176.094 -0.020 0.000 1.322 16 V CA -0.418 61.872 62.300 -0.016 0.000 1.267 16 V CB 0.088 31.842 31.823 -0.116 0.000 1.344 16 V HN 0.425 nan 8.190 nan 0.000 0.573 17 T N -0.719 113.838 114.554 0.004 0.000 3.169 17 T HA 0.131 4.480 4.350 -0.000 0.000 0.250 17 T C 1.186 175.885 174.700 -0.001 0.000 1.111 17 T CA 0.687 62.788 62.100 0.003 0.000 1.010 17 T CB 0.201 69.077 68.868 0.013 0.000 0.984 17 T HN 0.533 nan 8.240 nan 0.000 0.537 18 E N 0.987 121.184 120.200 -0.005 0.000 2.479 18 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 18 E C 0.359 176.954 176.600 -0.008 0.000 1.049 18 E CA 0.338 56.735 56.400 -0.004 0.000 0.870 18 E CB 0.281 29.979 29.700 -0.003 0.000 0.944 18 E HN 0.411 nan 8.360 nan 0.000 0.492 19 K N 0.364 120.755 120.400 -0.015 0.000 2.295 19 K HA 0.410 4.730 4.320 -0.000 0.000 0.239 19 K C -2.361 174.231 176.600 -0.013 0.000 0.991 19 K CA -2.021 54.256 56.287 -0.016 0.000 0.845 19 K CB 1.581 34.065 32.500 -0.027 0.000 1.197 19 K HN -0.064 nan 8.250 nan 0.000 0.441 20 P HA 0.164 nan 4.420 nan 0.000 0.321 20 P C -1.459 175.840 177.300 -0.002 0.000 1.304 20 P CA -0.530 62.569 63.100 -0.002 0.000 0.759 20 P CB 0.534 32.236 31.700 0.002 0.000 1.385 21 E N -0.698 119.506 120.200 0.006 0.000 2.199 21 E HA 0.607 4.957 4.350 -0.000 0.000 0.269 21 E C -0.849 175.770 176.600 0.033 0.000 0.899 21 E CA -0.804 55.603 56.400 0.013 0.000 0.772 21 E CB 1.403 31.110 29.700 0.011 0.000 1.155 21 E HN 0.419 nan 8.360 nan 0.000 0.408 22 T N -0.019 114.565 114.554 0.049 0.000 2.909 22 T HA 0.341 4.691 4.350 -0.000 0.000 0.299 22 T C -0.453 174.346 174.700 0.165 0.000 1.073 22 T CA -0.980 61.173 62.100 0.088 0.000 0.999 22 T CB 0.882 69.784 68.868 0.057 0.000 1.098 22 T HN 0.452 nan 8.240 nan 0.000 0.477 23 F N 3.550 123.502 119.950 0.004 0.000 2.514 23 F HA 0.234 4.761 4.527 -0.000 0.000 0.399 23 F C 0.251 176.059 175.800 0.013 0.000 1.011 23 F CA -0.572 57.434 58.000 0.010 0.000 1.109 23 F CB -0.437 38.572 39.000 0.015 0.000 0.980 23 F HN 0.559 nan 8.300 nan 0.000 0.538 24 R N 3.922 124.745 120.500 0.538 0.000 2.711 24 R HA 0.591 4.931 4.340 -0.000 0.000 0.284 24 R C -0.436 176.050 176.300 0.309 0.000 0.968 24 R CA -0.903 55.346 56.100 0.249 0.000 0.924 24 R CB 2.183 32.554 30.300 0.119 0.000 1.162 24 R HN 0.706 nan 8.270 nan 0.000 0.465 25 T N -0.332 114.316 114.554 0.157 0.000 2.868 25 T HA 0.752 5.102 4.350 -0.000 0.000 0.306 25 T C -1.892 172.881 174.700 0.122 0.000 1.224 25 T CA -0.490 61.726 62.100 0.193 0.000 1.012 25 T CB 1.836 70.852 68.868 0.247 0.000 1.221 25 T HN 0.723 nan 8.240 nan 0.000 0.499 26 A N 1.988 124.894 122.820 0.142 0.000 2.566 26 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 26 A C -0.716 176.952 177.584 0.139 0.000 1.059 26 A CA -0.648 51.456 52.037 0.112 0.000 0.691 26 A CB 1.867 20.892 19.000 0.042 0.000 1.282 26 A HN 0.801 nan 8.150 nan 0.000 0.401 27 T N 0.812 115.464 114.554 0.164 0.000 2.886 27 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 27 T C -0.127 174.643 174.700 0.116 0.000 1.012 27 T CA 0.320 62.503 62.100 0.138 0.000 0.982 27 T CB 1.674 70.640 68.868 0.162 0.000 1.018 27 T HN 1.756 nan 8.240 nan 0.000 0.451 28 A N 2.320 125.183 122.820 0.071 0.000 2.524 28 A HA 0.995 5.315 4.320 -0.000 0.000 0.286 28 A C -1.083 176.512 177.584 0.019 0.000 1.203 28 A CA -0.796 51.275 52.037 0.056 0.000 0.736 28 A CB 1.745 20.764 19.000 0.031 0.000 1.322 28 A HN 0.884 nan 8.150 nan 0.000 0.424 29 E N -0.995 119.204 120.200 -0.000 0.000 2.423 29 E HA 0.724 5.073 4.350 -0.000 0.000 0.280 29 E C -1.125 175.406 176.600 -0.114 0.000 1.030 29 E CA -0.574 55.770 56.400 -0.092 0.000 0.812 29 E CB 1.758 31.396 29.700 -0.104 0.000 1.313 29 E HN 1.756 nan 8.360 nan 0.000 0.456 30 A N 0.981 123.629 122.820 -0.288 0.000 2.610 30 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 30 A C -1.951 175.347 177.584 -0.475 0.000 1.086 30 A CA -0.765 51.154 52.037 -0.195 0.000 0.677 30 A CB 1.055 20.011 19.000 -0.074 0.000 1.278 30 A HN 0.435 nan 8.150 nan 0.000 0.414 31 F N -0.459 119.504 119.950 0.021 0.000 2.603 31 F HA 0.677 5.204 4.527 -0.000 0.000 0.317 31 F C -0.232 175.581 175.800 0.023 0.000 1.066 31 F CA -0.717 57.296 58.000 0.022 0.000 0.941 31 F CB 2.681 41.693 39.000 0.020 0.000 1.291 31 F HN 0.308 nan 8.300 nan 0.000 0.472 32 V N 1.656 121.701 119.914 0.217 0.000 2.419 32 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 32 V C -0.747 175.432 176.094 0.141 0.000 1.017 32 V CA -0.985 61.402 62.300 0.145 0.000 0.844 32 V CB 1.269 33.157 31.823 0.108 0.000 1.011 32 V HN 0.578 nan 8.190 nan 0.000 0.429 33 E N 5.276 125.546 120.200 0.116 0.000 2.217 33 E HA 0.341 4.691 4.350 -0.000 0.000 0.279 33 E C -0.593 176.053 176.600 0.078 0.000 1.068 33 E CA -0.071 56.379 56.400 0.084 0.000 0.882 33 E CB 1.548 31.282 29.700 0.056 0.000 1.039 33 E HN 0.530 nan 8.360 nan 0.000 0.418 34 L N 2.452 123.716 121.223 0.069 0.000 2.334 34 L HA 0.268 4.608 4.340 -0.000 0.000 0.277 34 L C 1.217 178.114 176.870 0.045 0.000 1.075 34 L CA -0.699 54.177 54.840 0.060 0.000 0.804 34 L CB 0.947 43.038 42.059 0.052 0.000 1.174 34 L HN 0.474 nan 8.230 nan 0.000 0.438 35 T N -2.553 112.026 114.554 0.042 0.000 2.810 35 T HA 0.186 4.536 4.350 -0.000 0.000 0.277 35 T C 0.901 175.615 174.700 0.024 0.000 0.973 35 T CA -0.736 61.383 62.100 0.031 0.000 0.949 35 T CB 1.212 70.098 68.868 0.030 0.000 1.075 35 T HN 0.494 nan 8.240 nan 0.000 0.537 36 E N 0.547 120.758 120.200 0.019 0.000 2.072 36 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 36 E C 2.078 178.685 176.600 0.013 0.000 0.985 36 E CA 1.162 57.571 56.400 0.015 0.000 0.801 36 E CB -0.325 29.382 29.700 0.012 0.000 0.750 36 E HN 0.696 nan 8.360 nan 0.000 0.452 37 E N 1.396 121.602 120.200 0.011 0.000 2.021 37 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 37 E C 2.019 178.623 176.600 0.006 0.000 1.015 37 E CA 1.638 58.042 56.400 0.007 0.000 0.824 37 E CB -0.636 29.068 29.700 0.006 0.000 0.762 37 E HN 0.266 nan 8.360 nan 0.000 0.454 38 A N 0.942 123.768 122.820 0.010 0.000 1.859 38 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 38 A C 2.294 179.885 177.584 0.013 0.000 1.198 38 A CA 1.932 53.975 52.037 0.009 0.000 0.629 38 A CB -1.049 17.963 19.000 0.020 0.000 0.830 38 A HN 0.302 nan 8.150 nan 0.000 0.446 39 L N 0.043 121.278 121.223 0.020 0.000 2.051 39 L HA -0.180 4.159 4.340 -0.000 0.000 0.214 39 L C 2.457 179.335 176.870 0.014 0.000 1.076 39 L CA 2.992 57.844 54.840 0.020 0.000 0.758 39 L CB -0.948 41.125 42.059 0.023 0.000 0.890 39 L HN 0.382 nan 8.230 nan 0.000 0.433 40 S N -0.505 115.201 115.700 0.011 0.000 2.354 40 S HA -0.212 4.257 4.470 -0.000 0.000 0.219 40 S C 2.205 176.807 174.600 0.005 0.000 1.035 40 S CA 1.678 59.882 58.200 0.007 0.000 1.037 40 S CB -0.830 62.373 63.200 0.005 0.000 0.956 40 S HN 0.764 nan 8.310 nan 0.000 0.428 41 A N 2.018 124.839 122.820 0.002 0.000 1.903 41 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 41 A C 2.351 179.935 177.584 -0.001 0.000 1.191 41 A CA 1.935 53.971 52.037 -0.002 0.000 0.638 41 A CB -1.269 17.726 19.000 -0.008 0.000 0.823 41 A HN 0.648 nan 8.150 nan 0.000 0.451 42 L N -0.465 120.760 121.223 0.003 0.000 1.997 42 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 42 L C 2.609 179.482 176.870 0.006 0.000 1.074 42 L CA 2.431 57.274 54.840 0.006 0.000 0.763 42 L CB -0.512 41.555 42.059 0.013 0.000 0.890 42 L HN 0.558 nan 8.230 nan 0.000 0.434 43 E N -0.401 119.803 120.200 0.007 0.000 2.160 43 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 43 E C 1.886 178.488 176.600 0.004 0.000 0.991 43 E CA 1.140 57.544 56.400 0.007 0.000 0.810 43 E CB -0.022 29.682 29.700 0.008 0.000 0.742 43 E HN 0.519 nan 8.360 nan 0.000 0.466 44 K N -0.864 119.538 120.400 0.002 0.000 2.487 44 K HA 0.026 4.346 4.320 -0.000 0.000 0.192 44 K C 1.140 177.740 176.600 -0.000 0.000 1.027 44 K CA 0.509 56.797 56.287 0.001 0.000 1.054 44 K CB 0.685 33.184 32.500 -0.001 0.000 0.824 44 K HN 0.267 nan 8.250 nan 0.000 0.510 45 G N 0.006 108.806 108.800 -0.000 0.000 2.316 45 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.203 45 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.203 45 G C 0.397 175.295 174.900 -0.003 0.000 0.999 45 G CA -0.337 44.763 45.100 -0.001 0.000 0.649 45 G HN 0.660 nan 8.290 nan 0.000 0.489 46 G N -1.868 106.929 108.800 -0.005 0.000 2.278 46 G HA2 0.387 4.347 3.960 -0.000 0.000 0.265 46 G HA3 0.387 4.347 3.960 -0.000 0.000 0.265 46 G C 0.740 175.632 174.900 -0.014 0.000 1.329 46 G CA 1.269 46.363 45.100 -0.010 0.000 1.017 46 G HN 1.679 nan 8.290 nan 0.000 0.472 47 V N -2.264 117.638 119.914 -0.020 0.000 3.650 47 V HA 0.619 4.738 4.120 -0.000 0.000 0.271 47 V C 1.630 177.712 176.094 -0.019 0.000 1.281 47 V CA 1.677 63.963 62.300 -0.023 0.000 1.120 47 V CB 0.104 31.906 31.823 -0.036 0.000 0.856 47 V HN 2.932 nan 8.190 nan 0.000 0.443 48 G N 0.727 109.517 108.800 -0.016 0.000 2.260 48 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.179 48 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.179 48 G C 0.614 175.506 174.900 -0.012 0.000 1.002 48 G CA 0.146 45.239 45.100 -0.013 0.000 0.677 48 G HN 0.476 nan 8.290 nan 0.000 0.486 49 K N 0.527 120.918 120.400 -0.015 0.000 2.393 49 K HA 0.506 4.826 4.320 -0.000 0.000 0.193 49 K C 1.175 177.769 176.600 -0.010 0.000 1.026 49 K CA 0.673 56.952 56.287 -0.013 0.000 1.064 49 K CB 0.765 33.255 32.500 -0.017 0.000 0.833 49 K HN 1.233 nan 8.250 nan 0.000 0.521 50 G N 1.201 109.995 108.800 -0.009 0.000 2.371 50 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.663 50 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.663 50 G C -1.828 173.069 174.900 -0.005 0.000 1.311 50 G CA -0.996 44.101 45.100 -0.006 0.000 0.985 50 G HN 0.096 nan 8.290 nan 0.000 0.566 51 D N 0.890 121.288 120.400 -0.003 0.000 2.389 51 D HA 0.247 4.887 4.640 -0.000 0.000 0.263 51 D C -0.742 175.557 176.300 -0.000 0.000 1.255 51 D CA -0.996 53.003 54.000 -0.001 0.000 0.914 51 D CB 1.330 42.130 40.800 -0.000 0.000 1.116 51 D HN -0.011 nan 8.370 nan 0.000 0.502 52 P HA -0.160 nan 4.420 nan 0.000 0.214 52 P C 1.661 178.965 177.300 0.006 0.000 1.163 52 P CA 1.084 64.185 63.100 0.003 0.000 0.889 52 P CB 0.222 31.925 31.700 0.004 0.000 0.790 53 L N -1.474 119.752 121.223 0.006 0.000 2.027 53 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 53 L C 2.371 179.242 176.870 0.002 0.000 1.074 53 L CA 1.279 56.121 54.840 0.005 0.000 0.745 53 L CB -1.393 40.669 42.059 0.004 0.000 0.898 53 L HN -0.141 nan 8.230 nan 0.000 0.433 54 V N -0.413 119.502 119.914 0.002 0.000 2.392 54 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 54 V C 2.415 178.510 176.094 0.001 0.000 1.059 54 V CA 1.472 63.773 62.300 0.001 0.000 1.051 54 V CB -0.339 31.484 31.823 0.001 0.000 0.658 54 V HN 0.219 nan 8.190 nan 0.000 0.455 55 V N 0.043 119.959 119.914 0.002 0.000 2.407 55 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 55 V C 2.665 178.762 176.094 0.005 0.000 1.041 55 V CA 1.608 63.910 62.300 0.003 0.000 1.040 55 V CB -0.865 30.960 31.823 0.003 0.000 0.671 55 V HN 0.529 nan 8.190 nan 0.000 0.455 56 A N -0.568 122.256 122.820 0.007 0.000 1.902 56 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 56 A C 2.243 179.828 177.584 0.003 0.000 1.181 56 A CA 1.869 53.911 52.037 0.009 0.000 0.623 56 A CB -0.550 18.457 19.000 0.011 0.000 0.818 56 A HN 0.478 nan 8.150 nan 0.000 0.443 57 Q N -0.170 119.629 119.800 -0.000 0.000 2.096 57 Q HA -0.144 4.195 4.340 -0.000 0.000 0.204 57 Q C 2.038 178.037 176.000 -0.002 0.000 0.982 57 Q CA 1.609 57.410 55.803 -0.003 0.000 0.850 57 Q CB -0.321 28.415 28.738 -0.004 0.000 0.901 57 Q HN 0.694 nan 8.270 nan 0.000 0.422 58 L N -0.029 121.195 121.223 0.000 0.000 2.109 58 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 58 L C 2.415 179.286 176.870 0.002 0.000 1.086 58 L CA 0.984 55.824 54.840 0.001 0.000 0.760 58 L CB -0.481 41.578 42.059 0.001 0.000 0.910 58 L HN 0.219 nan 8.230 nan 0.000 0.437 59 A N -0.014 122.808 122.820 0.004 0.000 1.908 59 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 59 A C 2.299 179.886 177.584 0.004 0.000 1.181 59 A CA 1.778 53.818 52.037 0.005 0.000 0.627 59 A CB -1.287 17.719 19.000 0.009 0.000 0.818 59 A HN 0.485 nan 8.150 nan 0.000 0.445 60 G N -0.001 108.800 108.800 0.002 0.000 2.440 60 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 60 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 60 G C 1.524 176.424 174.900 0.001 0.000 1.154 60 G CA 1.159 46.258 45.100 -0.000 0.000 0.767 60 G HN 0.500 nan 8.290 nan 0.000 0.552 61 I N 0.258 120.828 120.570 0.001 0.000 2.226 61 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 61 I C 2.716 178.834 176.117 0.002 0.000 1.100 61 I CA 0.723 62.024 61.300 0.002 0.000 1.374 61 I CB -0.235 37.765 38.000 0.001 0.000 1.057 61 I HN 0.139 nan 8.210 nan 0.000 0.413 62 L N 0.543 121.767 121.223 0.002 0.000 2.056 62 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 62 L C 2.860 179.732 176.870 0.003 0.000 1.078 62 L CA 1.267 56.108 54.840 0.003 0.000 0.749 62 L CB -0.730 41.331 42.059 0.003 0.000 0.901 62 L HN 0.221 nan 8.230 nan 0.000 0.433 63 A N 0.102 122.924 122.820 0.003 0.000 1.940 63 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 63 A C 2.537 180.123 177.584 0.004 0.000 1.176 63 A CA 1.747 53.787 52.037 0.003 0.000 0.631 63 A CB -0.665 18.337 19.000 0.003 0.000 0.814 63 A HN 0.410 nan 8.150 nan 0.000 0.446 64 A N -0.324 122.499 122.820 0.004 0.000 1.902 64 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 64 A C 2.112 179.700 177.584 0.007 0.000 1.181 64 A CA 1.756 53.797 52.037 0.006 0.000 0.623 64 A CB -0.401 18.603 19.000 0.008 0.000 0.818 64 A HN 0.515 nan 8.150 nan 0.000 0.443 65 K N -0.614 119.789 120.400 0.005 0.000 2.211 65 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 65 K C 1.380 177.983 176.600 0.005 0.000 1.050 65 K CA 1.327 57.616 56.287 0.005 0.000 0.945 65 K CB -0.066 32.436 32.500 0.003 0.000 0.732 65 K HN 0.347 nan 8.250 nan 0.000 0.451 66 K N -0.133 120.269 120.400 0.004 0.000 2.387 66 K HA 0.069 4.389 4.320 -0.000 0.000 0.198 66 K C 1.334 177.935 176.600 0.002 0.000 1.022 66 K CA 0.095 56.384 56.287 0.003 0.000 1.128 66 K CB 0.583 33.084 32.500 0.002 0.000 0.853 66 K HN 0.010 nan 8.250 nan 0.000 0.523 67 T N 1.072 115.628 114.554 0.004 0.000 2.665 67 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 67 T C 1.969 176.670 174.700 0.001 0.000 1.035 67 T CA 1.735 63.836 62.100 0.003 0.000 1.151 67 T CB -0.200 68.671 68.868 0.006 0.000 0.862 67 T HN 0.354 nan 8.240 nan 0.000 0.438 68 A N 1.254 124.077 122.820 0.005 0.000 1.978 68 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 68 A C 2.070 179.650 177.584 -0.008 0.000 1.170 68 A CA 2.022 54.060 52.037 0.001 0.000 0.636 68 A CB -0.700 18.304 19.000 0.008 0.000 0.810 68 A HN 0.502 nan 8.150 nan 0.000 0.448 69 D N -1.043 119.354 120.400 -0.005 0.000 2.317 69 D HA 0.023 4.662 4.640 -0.000 0.000 0.211 69 D C 1.679 177.973 176.300 -0.009 0.000 0.966 69 D CA 0.714 54.710 54.000 -0.007 0.000 0.876 69 D CB -0.000 40.797 40.800 -0.004 0.000 0.927 69 D HN 0.471 nan 8.370 nan 0.000 0.519 70 L N -0.234 120.985 121.223 -0.008 0.000 2.265 70 L HA 0.157 4.497 4.340 -0.000 0.000 0.195 70 L C 0.503 177.365 176.870 -0.013 0.000 1.083 70 L CA -0.011 54.824 54.840 -0.009 0.000 0.798 70 L CB 0.043 42.099 42.059 -0.006 0.000 0.989 70 L HN -0.047 nan 8.230 nan 0.000 0.472 71 I N 1.490 122.052 120.570 -0.013 0.000 2.421 71 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 71 I C -1.409 174.692 176.117 -0.027 0.000 1.089 71 I CA -1.840 59.450 61.300 -0.017 0.000 1.354 71 I CB 0.028 38.020 38.000 -0.014 0.000 1.413 71 I HN -0.103 nan 8.210 nan 0.000 0.513 72 P HA -0.164 nan 4.420 nan 0.000 0.213 72 P C 1.737 178.999 177.300 -0.064 0.000 1.176 72 P CA 1.531 64.607 63.100 -0.040 0.000 0.919 72 P CB 0.257 31.937 31.700 -0.034 0.000 0.791 73 L N -2.295 118.887 121.223 -0.068 0.000 2.552 73 L HA 0.004 4.344 4.340 -0.000 0.000 0.227 73 L C 1.164 177.937 176.870 -0.162 0.000 1.146 73 L CA -0.207 54.567 54.840 -0.110 0.000 0.858 73 L CB -0.834 41.178 42.059 -0.078 0.000 0.969 73 L HN 0.048 nan 8.230 nan 0.000 0.451 74 C N 0.838 120.085 119.300 -0.088 0.000 2.611 74 C HA 0.001 4.461 4.460 -0.000 0.000 0.416 74 C C 0.879 175.818 174.990 -0.085 0.000 1.366 74 C CA -0.332 58.662 59.018 -0.040 0.000 1.761 74 C CB -0.710 27.028 27.740 -0.004 0.000 2.619 74 C HN 0.309 nan 8.230 nan 0.000 0.606 75 H N 4.523 123.587 119.070 -0.012 0.000 2.610 75 H HA 0.338 4.894 4.556 -0.000 0.000 0.336 75 H C -1.917 173.407 175.328 -0.006 0.000 1.087 75 H CA -0.675 55.368 56.048 -0.008 0.000 1.405 75 H CB 0.152 29.909 29.762 -0.008 0.000 1.460 75 H HN 0.524 nan 8.280 nan 0.000 0.538 76 P HA 0.215 nan 4.420 nan 0.000 0.272 76 P C -0.707 176.631 177.300 0.062 0.000 1.223 76 P CA -0.147 62.986 63.100 0.055 0.000 0.784 76 P CB 0.849 32.570 31.700 0.034 0.000 0.923 77 L N 1.491 122.738 121.223 0.039 0.000 2.582 77 L HA 0.450 4.789 4.340 -0.000 0.000 0.257 77 L C -2.530 174.350 176.870 0.017 0.000 0.974 77 L CA -1.837 53.020 54.840 0.030 0.000 0.851 77 L CB 2.529 44.606 42.059 0.031 0.000 1.424 77 L HN 0.301 nan 8.230 nan 0.000 0.412 78 P HA 0.452 nan 4.420 nan 0.000 0.290 78 P C -1.440 175.860 177.300 0.000 0.000 1.276 78 P CA -0.418 62.683 63.100 0.003 0.000 0.808 78 P CB 1.401 33.100 31.700 -0.001 0.000 0.966 79 L N 2.280 123.501 121.223 -0.003 0.000 2.317 79 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 79 L C 1.639 178.497 176.870 -0.020 0.000 1.024 79 L CA -0.486 54.351 54.840 -0.005 0.000 0.810 79 L CB 1.762 43.822 42.059 0.001 0.000 1.240 79 L HN 0.456 nan 8.230 nan 0.000 0.427 80 T N -2.266 112.268 114.554 -0.033 0.000 3.086 80 T HA 0.395 4.745 4.350 -0.000 0.000 0.250 80 T C 0.537 175.204 174.700 -0.054 0.000 1.074 80 T CA 0.135 62.198 62.100 -0.062 0.000 0.988 80 T CB 0.298 69.094 68.868 -0.119 0.000 0.988 80 T HN 0.803 nan 8.240 nan 0.000 0.530 81 G N -0.060 108.724 108.800 -0.027 0.000 2.443 81 G HA2 0.471 4.431 3.960 -0.000 0.000 0.303 81 G HA3 0.471 4.431 3.960 -0.000 0.000 0.303 81 G C -2.027 172.876 174.900 0.005 0.000 1.613 81 G CA -0.621 44.470 45.100 -0.015 0.000 0.879 81 G HN 0.311 nan 8.290 nan 0.000 0.632 82 V N 2.091 122.008 119.914 0.005 0.000 2.567 82 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 82 V C -0.880 175.220 176.094 0.009 0.000 1.047 82 V CA -0.902 61.404 62.300 0.011 0.000 0.880 82 V CB 1.677 33.505 31.823 0.007 0.000 1.009 82 V HN 0.731 nan 8.190 nan 0.000 0.429 83 E N 3.400 123.608 120.200 0.014 0.000 2.183 83 E HA 0.753 5.103 4.350 -0.000 0.000 0.271 83 E C -1.239 175.365 176.600 0.006 0.000 0.919 83 E CA -0.522 55.883 56.400 0.010 0.000 0.781 83 E CB 2.996 32.704 29.700 0.014 0.000 1.140 83 E HN 0.396 nan 8.360 nan 0.000 0.402 84 V N 2.670 122.584 119.914 0.000 0.000 2.733 84 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 84 V C -0.276 175.811 176.094 -0.010 0.000 1.084 84 V CA -0.867 61.429 62.300 -0.006 0.000 0.905 84 V CB 2.492 34.311 31.823 -0.007 0.000 1.010 84 V HN 0.505 nan 8.190 nan 0.000 0.424 85 R N 3.041 123.529 120.500 -0.019 0.000 2.532 85 R HA 0.813 5.153 4.340 -0.000 0.000 0.297 85 R C -2.180 174.101 176.300 -0.033 0.000 0.984 85 R CA -0.342 55.745 56.100 -0.021 0.000 0.884 85 R CB 2.180 32.469 30.300 -0.018 0.000 1.182 85 R HN 0.547 nan 8.270 nan 0.000 0.442 86 V N 4.924 124.823 119.914 -0.025 0.000 2.487 86 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 86 V C -0.502 175.583 176.094 -0.015 0.000 1.028 86 V CA -0.619 61.664 62.300 -0.028 0.000 0.860 86 V CB 1.667 33.478 31.823 -0.019 0.000 0.991 86 V HN 0.891 nan 8.190 nan 0.000 0.427 87 E N 4.456 124.647 120.200 -0.015 0.000 2.408 87 E HA 0.625 4.974 4.350 -0.000 0.000 0.275 87 E C -1.748 174.864 176.600 0.019 0.000 0.935 87 E CA -1.131 55.271 56.400 0.004 0.000 0.775 87 E CB 2.842 32.546 29.700 0.006 0.000 1.277 87 E HN 0.422 nan 8.360 nan 0.000 0.455 88 L N 2.205 123.444 121.223 0.026 0.000 2.257 88 L HA 0.321 4.660 4.340 -0.000 0.000 0.290 88 L C -1.025 175.872 176.870 0.045 0.000 1.044 88 L CA -0.426 54.437 54.840 0.037 0.000 0.810 88 L CB 0.682 42.759 42.059 0.030 0.000 1.193 88 L HN 0.590 nan 8.230 nan 0.000 0.425 89 L N 6.739 128.000 121.223 0.064 0.000 2.449 89 L HA 0.282 4.622 4.340 -0.000 0.000 0.255 89 L C 1.319 178.220 176.870 0.052 0.000 1.167 89 L CA -0.423 54.456 54.840 0.066 0.000 1.090 89 L CB 0.010 42.129 42.059 0.100 0.000 1.385 89 L HN 0.765 nan 8.230 nan 0.000 0.411 90 K N 1.834 122.257 120.400 0.038 0.000 2.015 90 K HA -0.281 4.039 4.320 -0.000 0.000 0.220 90 K C 2.141 178.756 176.600 0.026 0.000 1.055 90 K CA 1.998 58.303 56.287 0.030 0.000 0.951 90 K CB -0.170 32.344 32.500 0.023 0.000 0.725 90 K HN 0.676 nan 8.250 nan 0.000 0.449 91 A N 1.591 124.425 122.820 0.023 0.000 1.958 91 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 91 A C 1.781 179.375 177.584 0.017 0.000 1.178 91 A CA 2.048 54.095 52.037 0.018 0.000 0.642 91 A CB -0.486 18.524 19.000 0.016 0.000 0.816 91 A HN 0.456 nan 8.150 nan 0.000 0.453 92 E N -1.061 119.153 120.200 0.024 0.000 2.442 92 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 92 E C -0.345 176.271 176.600 0.025 0.000 1.030 92 E CA 0.109 56.520 56.400 0.019 0.000 0.869 92 E CB 0.030 29.744 29.700 0.023 0.000 0.857 92 E HN 0.566 nan 8.360 nan 0.000 0.505 93 K N 0.832 121.252 120.400 0.034 0.000 3.150 93 K HA -0.235 4.084 4.320 -0.000 0.000 0.267 93 K C -0.634 176.000 176.600 0.056 0.000 1.028 93 K CA 0.652 56.962 56.287 0.038 0.000 0.753 93 K CB -1.622 30.894 32.500 0.027 0.000 1.288 93 K HN 0.263 nan 8.250 nan 0.000 0.473 94 R N -2.459 118.090 120.500 0.081 0.000 2.680 94 R HA 0.605 4.945 4.340 -0.000 0.000 0.269 94 R C -0.994 175.393 176.300 0.146 0.000 1.026 94 R CA -1.264 54.913 56.100 0.128 0.000 0.889 94 R CB 1.348 31.749 30.300 0.168 0.000 1.241 94 R HN -0.069 nan 8.270 nan 0.000 0.463 95 V N 1.974 121.974 119.914 0.143 0.000 2.383 95 V HA 0.422 4.542 4.120 -0.000 0.000 0.275 95 V C 0.154 176.274 176.094 0.045 0.000 1.036 95 V CA -0.603 61.747 62.300 0.084 0.000 0.889 95 V CB 1.223 33.077 31.823 0.051 0.000 0.985 95 V HN 0.600 nan 8.190 nan 0.000 0.459 96 R N 4.635 125.123 120.500 -0.019 0.000 2.265 96 R HA 0.668 5.007 4.340 -0.000 0.000 0.319 96 R C -1.146 175.017 176.300 -0.227 0.000 1.006 96 R CA -0.446 55.505 56.100 -0.248 0.000 0.880 96 R CB 0.871 31.096 30.300 -0.124 0.000 1.077 96 R HN 0.672 nan 8.270 nan 0.000 0.454 97 I N 2.912 123.284 120.570 -0.329 0.000 2.465 97 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 97 I C -0.513 175.486 176.117 -0.197 0.000 1.014 97 I CA -0.478 60.706 61.300 -0.192 0.000 1.093 97 I CB 2.061 39.979 38.000 -0.138 0.000 1.267 97 I HN 0.586 nan 8.210 nan 0.000 0.431 98 E N 5.249 125.381 120.200 -0.113 0.000 2.275 98 E HA 0.803 5.153 4.350 -0.000 0.000 0.270 98 E C -1.732 174.847 176.600 -0.034 0.000 0.882 98 E CA -0.736 55.619 56.400 -0.075 0.000 0.758 98 E CB 2.117 31.782 29.700 -0.058 0.000 1.195 98 E HN 0.702 nan 8.360 nan 0.000 0.419 99 A N 2.830 125.642 122.820 -0.014 0.000 2.401 99 A HA 0.749 5.069 4.320 -0.000 0.000 0.310 99 A C -0.906 176.693 177.584 0.026 0.000 1.075 99 A CA -0.560 51.479 52.037 0.004 0.000 0.746 99 A CB 2.197 21.198 19.000 0.001 0.000 1.277 99 A HN 0.496 nan 8.150 nan 0.000 0.425 100 T N 1.224 115.798 114.554 0.033 0.000 2.879 100 T HA 0.570 4.919 4.350 -0.000 0.000 0.290 100 T C -1.145 173.588 174.700 0.055 0.000 0.993 100 T CA -0.272 61.861 62.100 0.056 0.000 0.975 100 T CB 1.286 70.187 68.868 0.055 0.000 0.981 100 T HN 0.604 nan 8.240 nan 0.000 0.439 101 V N 4.275 124.231 119.914 0.070 0.000 2.577 101 V HA 0.511 4.631 4.120 -0.000 0.000 0.303 101 V C -0.295 175.855 176.094 0.094 0.000 1.042 101 V CA -0.970 61.367 62.300 0.062 0.000 0.872 101 V CB 1.963 33.813 31.823 0.044 0.000 0.998 101 V HN 0.713 nan 8.190 nan 0.000 0.423 102 K N 1.929 122.380 120.400 0.085 0.000 2.156 102 K HA 0.873 5.193 4.320 -0.000 0.000 0.250 102 K C -0.528 176.103 176.600 0.052 0.000 0.955 102 K CA -0.594 55.765 56.287 0.119 0.000 0.855 102 K CB 2.240 34.789 32.500 0.081 0.000 1.101 102 K HN 0.721 nan 8.250 nan 0.000 0.434 103 T N 0.361 114.959 114.554 0.075 0.000 2.775 103 T HA 0.206 4.556 4.350 -0.000 0.000 0.320 103 T C -1.978 172.754 174.700 0.052 0.000 1.597 103 T CA -0.823 61.293 62.100 0.028 0.000 1.022 103 T CB 1.212 70.102 68.868 0.036 0.000 1.485 103 T HN 0.544 nan 8.240 nan 0.000 0.494 104 K N 2.058 122.466 120.400 0.012 0.000 2.484 104 K HA 0.755 5.074 4.320 -0.000 0.000 0.226 104 K C -0.692 175.923 176.600 0.024 0.000 1.031 104 K CA -0.414 55.891 56.287 0.031 0.000 1.026 104 K CB 0.177 32.670 32.500 -0.011 0.000 1.412 104 K HN 0.732 nan 8.250 nan 0.000 0.492 105 A N 2.745 125.584 122.820 0.031 0.000 2.593 105 A HA 0.349 4.669 4.320 -0.000 0.000 0.304 105 A C -0.457 177.122 177.584 -0.009 0.000 1.233 105 A CA -0.669 51.371 52.037 0.006 0.000 0.661 105 A CB 0.843 19.840 19.000 -0.004 0.000 1.338 105 A HN 0.624 nan 8.150 nan 0.000 0.495 106 E N -0.328 119.848 120.200 -0.040 0.000 2.479 106 E HA 0.216 4.566 4.350 -0.000 0.000 0.193 106 E C -0.379 176.155 176.600 -0.110 0.000 1.049 106 E CA 0.485 56.846 56.400 -0.066 0.000 0.870 106 E CB 0.567 30.222 29.700 -0.076 0.000 0.944 106 E HN 0.421 nan 8.360 nan 0.000 0.492 107 T N -0.327 114.162 114.554 -0.108 0.000 2.896 107 T HA 0.499 4.849 4.350 -0.000 0.000 0.297 107 T C -0.025 174.640 174.700 -0.058 0.000 1.108 107 T CA -0.647 61.375 62.100 -0.131 0.000 1.004 107 T CB 1.800 70.518 68.868 -0.250 0.000 1.159 107 T HN 0.163 nan 8.240 nan 0.000 0.499 108 G N 0.057 108.826 108.800 -0.052 0.000 2.599 108 G HA2 0.460 4.420 3.960 -0.000 0.000 0.264 108 G HA3 0.460 4.420 3.960 -0.000 0.000 0.264 108 G C 0.487 175.381 174.900 -0.010 0.000 1.200 108 G CA -0.464 44.619 45.100 -0.028 0.000 0.896 108 G HN 0.810 nan 8.290 nan 0.000 0.536 109 V N -1.439 118.477 119.914 0.004 0.000 2.933 109 V HA 0.311 4.430 4.120 -0.000 0.000 0.374 109 V C 1.001 177.097 176.094 0.003 0.000 1.321 109 V CA -0.273 62.035 62.300 0.014 0.000 1.290 109 V CB -0.134 31.710 31.823 0.034 0.000 1.346 109 V HN 0.588 nan 8.190 nan 0.000 0.560 110 E N 0.706 120.892 120.200 -0.023 0.000 2.031 110 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 110 E C 2.044 178.628 176.600 -0.027 0.000 0.994 110 E CA 1.771 58.146 56.400 -0.042 0.000 0.800 110 E CB -0.275 29.367 29.700 -0.095 0.000 0.752 110 E HN 0.404 nan 8.360 nan 0.000 0.447 111 M N 0.612 120.199 119.600 -0.022 0.000 2.082 111 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 111 M C 2.023 178.320 176.300 -0.004 0.000 1.069 111 M CA 1.585 56.877 55.300 -0.013 0.000 1.102 111 M CB -1.054 31.543 32.600 -0.005 0.000 1.336 111 M HN 0.020 nan 8.290 nan 0.000 0.404 112 E N 0.505 120.707 120.200 0.004 0.000 2.058 112 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 112 E C 2.155 178.760 176.600 0.008 0.000 0.997 112 E CA 1.886 58.291 56.400 0.009 0.000 0.801 112 E CB -0.495 29.214 29.700 0.015 0.000 0.746 112 E HN 0.553 nan 8.360 nan 0.000 0.450 113 A N 0.333 123.160 122.820 0.011 0.000 1.898 113 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 113 A C 2.107 179.694 177.584 0.005 0.000 1.181 113 A CA 1.455 53.500 52.037 0.014 0.000 0.620 113 A CB -0.320 18.696 19.000 0.026 0.000 0.819 113 A HN 0.120 nan 8.150 nan 0.000 0.442 114 M N -0.433 119.167 119.600 -0.001 0.000 2.086 114 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 114 M C 2.232 178.530 176.300 -0.004 0.000 1.067 114 M CA 2.054 57.352 55.300 -0.004 0.000 1.116 114 M CB -1.873 30.720 32.600 -0.012 0.000 1.348 114 M HN 0.426 nan 8.290 nan 0.000 0.407 115 T N 1.297 115.849 114.554 -0.004 0.000 2.746 115 T HA -0.065 4.284 4.350 -0.000 0.000 0.267 115 T C 1.940 176.639 174.700 -0.002 0.000 1.039 115 T CA 1.580 63.678 62.100 -0.003 0.000 1.142 115 T CB -0.363 68.504 68.868 -0.002 0.000 0.866 115 T HN 0.480 nan 8.240 nan 0.000 0.444 116 A N 0.772 123.592 122.820 -0.001 0.000 1.865 116 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 116 A C 2.724 180.304 177.584 -0.007 0.000 1.191 116 A CA 1.755 53.791 52.037 -0.002 0.000 0.623 116 A CB -1.370 17.631 19.000 0.001 0.000 0.826 116 A HN 0.638 nan 8.150 nan 0.000 0.444 117 C N -1.166 118.127 119.300 -0.012 0.000 2.429 117 C HA 0.099 4.559 4.460 -0.000 0.000 0.277 117 C C 3.334 178.313 174.990 -0.019 0.000 1.262 117 C CA 0.680 59.683 59.018 -0.025 0.000 1.733 117 C CB -1.411 26.309 27.740 -0.033 0.000 2.010 117 C HN 0.707 nan 8.230 nan 0.000 0.483 118 A N 0.504 123.318 122.820 -0.010 0.000 1.858 118 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 118 A C 2.283 179.866 177.584 -0.001 0.000 1.190 118 A CA 2.266 54.300 52.037 -0.005 0.000 0.617 118 A CB -0.914 18.084 19.000 -0.005 0.000 0.827 118 A HN 0.350 nan 8.150 nan 0.000 0.443 119 V N -0.030 119.884 119.914 0.001 0.000 2.469 119 V HA -0.253 3.866 4.120 -0.000 0.000 0.251 119 V C 2.997 179.099 176.094 0.014 0.000 1.064 119 V CA 1.905 64.210 62.300 0.008 0.000 1.066 119 V CB -1.261 30.567 31.823 0.007 0.000 0.667 119 V HN 0.632 nan 8.190 nan 0.000 0.461 120 A N 0.028 122.852 122.820 0.006 0.000 1.898 120 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 120 A C 2.432 180.026 177.584 0.016 0.000 1.181 120 A CA 1.886 53.927 52.037 0.006 0.000 0.620 120 A CB -0.710 18.285 19.000 -0.007 0.000 0.819 120 A HN 0.558 nan 8.150 nan 0.000 0.442 121 A N -0.407 122.420 122.820 0.012 0.000 1.933 121 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 121 A C 2.136 179.756 177.584 0.061 0.000 1.175 121 A CA 1.400 53.454 52.037 0.028 0.000 0.628 121 A CB -0.553 18.456 19.000 0.014 0.000 0.814 121 A HN 0.462 nan 8.150 nan 0.000 0.444 122 L N -0.759 120.494 121.223 0.050 0.000 2.131 122 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 122 L C 2.715 179.661 176.870 0.126 0.000 1.092 122 L CA 1.650 56.538 54.840 0.080 0.000 0.759 122 L CB -0.520 41.566 42.059 0.044 0.000 0.903 122 L HN 0.353 nan 8.230 nan 0.000 0.435 123 T N -1.006 113.595 114.554 0.078 0.000 2.777 123 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 123 T C 1.984 176.724 174.700 0.067 0.000 1.040 123 T CA 1.144 63.282 62.100 0.063 0.000 1.141 123 T CB -0.099 68.790 68.868 0.035 0.000 0.868 123 T HN 0.052 nan 8.240 nan 0.000 0.444 124 V N 0.717 120.674 119.914 0.073 0.000 2.332 124 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 124 V C 2.011 178.162 176.094 0.093 0.000 1.055 124 V CA 1.636 63.976 62.300 0.068 0.000 1.038 124 V CB -0.734 31.130 31.823 0.068 0.000 0.651 124 V HN 0.479 nan 8.190 nan 0.000 0.450 125 Y N 1.593 121.899 120.300 0.010 0.000 2.070 125 Y HA -0.294 4.255 4.550 -0.000 0.000 0.280 125 Y C 2.433 178.338 175.900 0.008 0.000 1.148 125 Y CA 2.180 60.286 58.100 0.011 0.000 1.125 125 Y CB -0.725 37.742 38.460 0.012 0.000 0.975 125 Y HN 0.420 nan 8.280 nan 0.000 0.492 126 D N -0.544 119.871 120.400 0.026 0.000 2.149 126 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 126 D C 1.838 178.080 176.300 -0.097 0.000 1.001 126 D CA 1.970 55.932 54.000 -0.063 0.000 0.849 126 D CB -0.165 40.650 40.800 0.025 0.000 0.939 126 D HN 0.277 nan 8.370 nan 0.000 0.449 127 M N -0.528 119.043 119.600 -0.049 0.000 2.630 127 M HA 0.074 4.554 4.480 -0.000 0.000 0.254 127 M C 1.240 177.503 176.300 -0.063 0.000 1.092 127 M CA 0.729 56.004 55.300 -0.043 0.000 1.087 127 M CB -0.086 32.506 32.600 -0.014 0.000 1.453 127 M HN 0.236 nan 8.290 nan 0.000 0.509 128 L N -1.008 120.151 121.223 -0.107 0.000 3.076 128 L HA 0.045 4.384 4.340 -0.000 0.000 0.271 128 L C 1.985 178.748 176.870 -0.179 0.000 1.152 128 L CA -0.034 54.744 54.840 -0.104 0.000 0.996 128 L CB 0.020 42.048 42.059 -0.051 0.000 1.453 128 L HN 0.208 nan 8.230 nan 0.000 0.571 129 K N 1.413 121.600 120.400 -0.355 0.000 2.173 129 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 129 K C 1.819 178.284 176.600 -0.225 0.000 1.046 129 K CA 1.637 57.644 56.287 -0.467 0.000 0.929 129 K CB -0.429 31.591 32.500 -0.799 0.000 0.720 129 K HN 0.208 nan 8.250 nan 0.000 0.453 130 A N 1.693 124.419 122.820 -0.157 0.000 1.908 130 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 130 A C 2.494 180.038 177.584 -0.066 0.000 1.181 130 A CA 1.854 53.836 52.037 -0.091 0.000 0.627 130 A CB -0.761 18.198 19.000 -0.069 0.000 0.818 130 A HN 0.539 nan 8.150 nan 0.000 0.445 131 A N -2.046 120.735 122.820 -0.065 0.000 1.970 131 A HA 0.346 4.666 4.320 -0.000 0.000 0.216 131 A C 1.190 178.755 177.584 -0.032 0.000 1.170 131 A CA 1.394 53.407 52.037 -0.040 0.000 0.645 131 A CB -0.198 18.783 19.000 -0.031 0.000 0.816 131 A HN 0.760 nan 8.150 nan 0.000 0.447 132 S N -1.354 114.318 115.700 -0.046 0.000 2.592 132 S HA 0.392 4.862 4.470 -0.000 0.000 0.275 132 S C -0.035 174.551 174.600 -0.023 0.000 1.169 132 S CA -0.728 57.463 58.200 -0.015 0.000 0.958 132 S CB 0.835 64.041 63.200 0.010 0.000 1.095 132 S HN 0.194 nan 8.310 nan 0.000 0.471 133 K N 2.735 123.145 120.400 0.017 0.000 2.400 133 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 133 K C 1.724 178.447 176.600 0.205 0.000 1.033 133 K CA 0.824 57.156 56.287 0.076 0.000 1.021 133 K CB -0.301 32.243 32.500 0.073 0.000 0.808 133 K HN 0.680 nan 8.250 nan 0.000 0.505 134 G N 1.324 110.204 108.800 0.133 0.000 2.848 134 G HA2 0.003 3.963 3.960 -0.000 0.000 0.208 134 G HA3 0.003 3.963 3.960 -0.000 0.000 0.208 134 G C 0.646 175.633 174.900 0.146 0.000 1.152 134 G CA -0.274 44.900 45.100 0.123 0.000 0.789 134 G HN 0.090 nan 8.290 nan 0.000 0.531 135 L N 1.192 122.551 121.223 0.226 0.000 2.525 135 L HA 0.126 4.466 4.340 -0.000 0.000 0.278 135 L C -0.126 176.833 176.870 0.149 0.000 1.218 135 L CA 0.136 55.106 54.840 0.217 0.000 0.878 135 L CB 1.022 43.270 42.059 0.314 0.000 1.127 135 L HN -0.145 nan 8.230 nan 0.000 0.492 136 V N 5.137 125.101 119.914 0.083 0.000 2.604 136 V HA 0.359 4.479 4.120 -0.000 0.000 0.305 136 V C 0.162 176.278 176.094 0.037 0.000 1.043 136 V CA -0.494 61.820 62.300 0.023 0.000 0.888 136 V CB 2.193 34.028 31.823 0.021 0.000 0.995 136 V HN 0.478 nan 8.190 nan 0.000 0.429 137 I N 4.116 124.686 120.570 0.001 0.000 2.256 137 I HA 0.129 4.299 4.170 -0.000 0.000 0.294 137 I C 1.606 177.753 176.117 0.050 0.000 1.127 137 I CA 0.080 61.400 61.300 0.034 0.000 1.247 137 I CB 1.259 39.255 38.000 -0.007 0.000 1.460 137 I HN 0.867 nan 8.210 nan 0.000 0.511 138 S N 4.762 120.518 115.700 0.093 0.000 2.355 138 S HA -0.044 4.425 4.470 -0.000 0.000 0.222 138 S C 0.730 175.389 174.600 0.099 0.000 1.031 138 S CA 0.626 58.874 58.200 0.080 0.000 0.993 138 S CB -0.005 63.230 63.200 0.059 0.000 0.859 138 S HN 0.672 nan 8.310 nan 0.000 0.453 139 Q N -0.023 119.889 119.800 0.187 0.000 2.315 139 Q HA 0.652 4.992 4.340 -0.000 0.000 0.273 139 Q C -2.078 174.026 176.000 0.174 0.000 1.053 139 Q CA -0.572 55.342 55.803 0.185 0.000 0.817 139 Q CB 2.832 31.706 28.738 0.228 0.000 1.326 139 Q HN 0.170 nan 8.270 nan 0.000 0.423 140 V N 3.238 123.214 119.914 0.103 0.000 2.447 140 V HA 0.578 4.698 4.120 -0.000 0.000 0.292 140 V C -0.594 175.541 176.094 0.069 0.000 1.021 140 V CA -0.577 61.762 62.300 0.064 0.000 0.850 140 V CB 1.314 33.156 31.823 0.032 0.000 1.005 140 V HN 0.745 nan 8.190 nan 0.000 0.426 141 R N 3.692 124.241 120.500 0.082 0.000 2.764 141 R HA 0.780 5.120 4.340 -0.000 0.000 0.270 141 R C -1.735 174.625 176.300 0.101 0.000 1.014 141 R CA -1.082 55.074 56.100 0.094 0.000 0.904 141 R CB 1.949 32.330 30.300 0.135 0.000 1.236 141 R HN 0.425 nan 8.270 nan 0.000 0.466 142 L N 2.048 123.337 121.223 0.110 0.000 2.305 142 L HA 0.296 4.636 4.340 -0.000 0.000 0.281 142 L C 0.078 177.147 176.870 0.332 0.000 1.085 142 L CA -0.164 54.757 54.840 0.133 0.000 0.813 142 L CB 1.040 43.066 42.059 -0.055 0.000 1.157 142 L HN 0.807 nan 8.230 nan 0.000 0.436 143 L N 3.815 125.210 121.223 0.287 0.000 2.347 143 L HA 0.233 4.572 4.340 -0.000 0.000 0.196 143 L C 0.469 177.562 176.870 0.372 0.000 1.072 143 L CA -0.015 55.000 54.840 0.291 0.000 0.817 143 L CB -0.130 42.041 42.059 0.187 0.000 1.029 143 L HN 0.616 nan 8.230 nan 0.000 0.478 144 H N 0.600 119.812 119.070 0.236 0.000 2.928 144 H HA 0.461 5.017 4.556 -0.000 0.000 0.371 144 H C -1.629 173.826 175.328 0.211 0.000 1.186 144 H CA -0.626 55.556 56.048 0.224 0.000 1.134 144 H CB 2.813 32.641 29.762 0.111 0.000 1.824 144 H HN -0.123 nan 8.280 nan 0.000 0.554 145 K N 2.760 122.750 120.400 -0.683 0.000 2.575 145 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 145 K C -2.353 173.934 176.600 -0.521 0.000 0.953 145 K CA -0.481 55.573 56.287 -0.388 0.000 0.840 145 K CB 1.735 34.158 32.500 -0.128 0.000 1.303 145 K HN 0.648 nan 8.250 nan 0.000 0.438 146 A N 2.122 124.785 122.820 -0.262 0.000 2.498 146 A HA 0.930 5.250 4.320 -0.000 0.000 0.298 146 A C -0.171 177.349 177.584 -0.107 0.000 1.075 146 A CA -0.225 51.727 52.037 -0.143 0.000 0.714 146 A CB 1.573 20.560 19.000 -0.021 0.000 1.299 146 A HN 1.377 nan 8.150 nan 0.000 0.407 147 G N -0.572 108.169 108.800 -0.099 0.000 2.692 147 G HA2 0.617 4.577 3.960 -0.000 0.000 0.686 147 G HA3 0.617 4.577 3.960 -0.000 0.000 0.686 147 G C 0.893 175.766 174.900 -0.045 0.000 1.243 147 G CA 0.441 45.495 45.100 -0.077 0.000 0.782 147 G HN 3.137 nan 8.290 nan 0.000 0.625 148 G N -0.132 108.650 108.800 -0.031 0.000 2.655 148 G HA2 0.268 4.228 3.960 -0.000 0.000 0.680 148 G HA3 0.268 4.228 3.960 -0.000 0.000 0.680 148 G C 0.659 175.544 174.900 -0.024 0.000 1.302 148 G CA 0.463 45.545 45.100 -0.029 0.000 0.872 148 G HN 1.847 nan 8.290 nan 0.000 0.540 149 K N -0.478 119.907 120.400 -0.025 0.000 2.585 149 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 149 K C 1.901 178.494 176.600 -0.011 0.000 1.037 149 K CA 1.911 58.188 56.287 -0.018 0.000 0.964 149 K CB -0.257 32.231 32.500 -0.020 0.000 0.787 149 K HN 0.987 nan 8.250 nan 0.000 0.488 150 S N -1.607 114.086 115.700 -0.011 0.000 2.730 150 S HA 0.291 4.761 4.470 -0.000 0.000 0.244 150 S C 0.836 175.447 174.600 0.018 0.000 1.022 150 S CA -0.207 57.997 58.200 0.007 0.000 1.014 150 S CB 0.433 63.637 63.200 0.005 0.000 0.963 150 S HN 0.468 nan 8.310 nan 0.000 0.540 151 G N 2.030 110.829 108.800 -0.001 0.000 2.591 151 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.278 151 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.278 151 G C -0.284 174.617 174.900 0.002 0.000 1.293 151 G CA 0.221 45.317 45.100 -0.006 0.000 0.930 151 G HN 0.701 nan 8.290 nan 0.000 0.562 152 E N -1.198 119.002 120.200 0.000 0.000 2.422 152 E HA 0.414 4.764 4.350 -0.000 0.000 0.260 152 E C -0.333 176.314 176.600 0.078 0.000 1.108 152 E CA 0.089 56.485 56.400 -0.007 0.000 0.943 152 E CB 0.483 30.192 29.700 0.016 0.000 0.961 152 E HN 0.603 nan 8.360 nan 0.000 0.443 153 W N 2.264 123.456 121.300 -0.181 0.000 3.137 153 W HA 0.491 5.151 4.660 -0.000 0.000 0.324 153 W C -1.568 174.886 176.519 -0.109 0.000 1.253 153 W CA -0.690 56.583 57.345 -0.119 0.000 1.183 153 W CB 1.297 30.687 29.460 -0.117 0.000 1.424 153 W HN 0.425 nan 8.180 nan 0.000 0.566 154 R N 4.102 124.161 120.500 -0.735 0.000 2.633 154 R HA 0.271 4.611 4.340 -0.000 0.000 0.256 154 R C -1.008 174.801 176.300 -0.819 0.000 1.131 154 R CA -0.790 55.020 56.100 -0.484 0.000 0.994 154 R CB 1.676 31.896 30.300 -0.133 0.000 1.261 154 R HN 0.799 nan 8.270 nan 0.000 0.446 155 R N 0.000 120.218 120.500 -0.470 0.000 2.786 155 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 155 R CA 0.000 55.927 56.100 -0.289 0.000 0.921 155 R CB 0.000 30.318 30.300 0.029 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535