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_G 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 -0.016 0.000 0.893 10 R CA 0.000 56.093 56.100 -0.013 0.000 0.921 10 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 11 P HA 0.120 nan 4.420 nan 0.000 0.262 11 P C -1.212 176.071 177.300 -0.028 0.000 1.199 11 P CA 0.066 63.151 63.100 -0.024 0.000 0.763 11 P CB 0.395 32.080 31.700 -0.025 0.000 0.790 12 R N 2.747 123.228 120.500 -0.033 0.000 2.707 12 R HA 0.536 4.878 4.340 0.002 0.000 0.272 12 R C -1.359 174.906 176.300 -0.058 0.000 1.011 12 R CA -0.972 55.105 56.100 -0.037 0.000 0.893 12 R CB 1.274 31.561 30.300 -0.022 0.000 1.233 12 R HN 0.395 nan 8.270 nan 0.000 0.464 13 M N 4.265 123.814 119.600 -0.084 0.000 2.111 13 M HA 0.175 4.657 4.480 0.002 0.000 0.351 13 M C -0.827 175.438 176.300 -0.059 0.000 1.214 13 M CA -0.752 54.446 55.300 -0.171 0.000 1.120 13 M CB 1.002 33.446 32.600 -0.260 0.000 1.443 13 M HN 0.491 nan 8.290 nan 0.000 0.429 14 V N 4.620 124.553 119.914 0.030 0.000 2.678 14 V HA -0.133 3.988 4.120 0.002 0.000 0.304 14 V C 0.588 176.796 176.094 0.189 0.000 1.086 14 V CA 0.618 62.986 62.300 0.114 0.000 1.246 14 V CB -0.214 31.691 31.823 0.136 0.000 0.861 14 V HN 0.725 nan 8.190 nan 0.000 0.491 15 D N 4.686 125.142 120.400 0.094 0.000 2.363 15 D HA 0.140 4.782 4.640 0.002 0.000 0.263 15 D C 0.549 176.874 176.300 0.041 0.000 1.258 15 D CA 0.117 54.161 54.000 0.073 0.000 0.907 15 D CB 1.195 42.016 40.800 0.036 0.000 1.107 15 D HN 0.462 nan 8.370 nan 0.000 0.495 16 V N 0.974 120.902 119.914 0.025 0.000 3.252 16 V HA 0.115 4.237 4.120 0.002 0.000 0.320 16 V C 1.612 177.687 176.094 -0.031 0.000 1.459 16 V CA -0.055 62.222 62.300 -0.038 0.000 1.095 16 V CB -0.091 31.647 31.823 -0.142 0.000 0.997 16 V HN 0.386 nan 8.190 nan 0.000 0.469 17 T N 1.202 115.753 114.554 -0.003 0.000 2.649 17 T HA -0.291 4.061 4.350 0.002 0.000 0.268 17 T C 1.569 176.264 174.700 -0.008 0.000 1.036 17 T CA 2.757 64.856 62.100 -0.001 0.000 1.157 17 T CB -0.274 68.599 68.868 0.008 0.000 0.861 17 T HN 0.697 nan 8.240 nan 0.000 0.445 18 E N 0.565 120.760 120.200 -0.008 0.000 2.268 18 E HA 0.033 4.385 4.350 0.002 0.000 0.195 18 E C 0.674 177.266 176.600 -0.013 0.000 0.995 18 E CA 0.383 56.778 56.400 -0.008 0.000 0.836 18 E CB 0.037 29.734 29.700 -0.006 0.000 0.763 18 E HN 0.458 nan 8.360 nan 0.000 0.491 19 K N 2.189 122.575 120.400 -0.022 0.000 2.485 19 K HA 0.024 4.346 4.320 0.002 0.000 0.277 19 K C -2.240 174.346 176.600 -0.022 0.000 0.990 19 K CA -1.080 55.191 56.287 -0.027 0.000 0.994 19 K CB 0.243 32.715 32.500 -0.047 0.000 0.906 19 K HN 0.005 nan 8.250 nan 0.000 0.488 20 P HA 0.062 nan 4.420 nan 0.000 0.277 20 P C -0.795 176.500 177.300 -0.009 0.000 1.240 20 P CA -0.257 62.838 63.100 -0.008 0.000 0.798 20 P CB 0.743 32.443 31.700 -0.001 0.000 0.979 21 E N 0.245 120.444 120.200 -0.001 0.000 2.384 21 E HA 0.229 4.581 4.350 0.002 0.000 0.266 21 E C -0.049 176.563 176.600 0.020 0.000 1.012 21 E CA 0.485 56.888 56.400 0.004 0.000 0.901 21 E CB 0.421 30.129 29.700 0.014 0.000 0.967 21 E HN 0.474 nan 8.360 nan 0.000 0.435 22 T N 2.332 116.900 114.554 0.023 0.000 2.982 22 T HA 0.231 4.582 4.350 0.002 0.000 0.321 22 T C -0.937 173.811 174.700 0.080 0.000 1.229 22 T CA -0.840 61.294 62.100 0.057 0.000 1.044 22 T CB 0.423 69.312 68.868 0.034 0.000 1.184 22 T HN 0.329 nan 8.240 nan 0.000 0.477 23 F N 4.814 124.764 119.950 -0.001 0.000 2.602 23 F HA 0.541 5.069 4.527 0.002 0.000 0.385 23 F C 0.343 176.146 175.800 0.005 0.000 1.063 23 F CA 0.053 58.055 58.000 0.004 0.000 1.233 23 F CB 0.395 39.402 39.000 0.011 0.000 1.067 23 F HN 0.537 nan 8.300 nan 0.000 0.564 24 R N 3.768 123.805 120.500 -0.771 0.000 2.807 24 R HA 0.563 4.904 4.340 0.002 0.000 0.276 24 R C -0.671 175.135 176.300 -0.822 0.000 0.979 24 R CA -0.904 54.836 56.100 -0.600 0.000 0.928 24 R CB 1.575 31.692 30.300 -0.305 0.000 1.191 24 R HN 0.723 nan 8.270 nan 0.000 0.471 25 T N -0.862 113.423 114.554 -0.449 0.000 2.843 25 T HA 0.825 5.176 4.350 0.002 0.000 0.302 25 T C -1.828 172.807 174.700 -0.109 0.000 1.232 25 T CA -0.395 61.552 62.100 -0.255 0.000 1.009 25 T CB 1.712 70.534 68.868 -0.076 0.000 1.254 25 T HN 0.692 nan 8.240 nan 0.000 0.504 26 A N 1.584 124.390 122.820 -0.023 0.000 2.582 26 A HA 0.673 4.995 4.320 0.002 0.000 0.297 26 A C -0.936 176.685 177.584 0.062 0.000 1.059 26 A CA -0.646 51.393 52.037 0.004 0.000 0.705 26 A CB 1.571 20.544 19.000 -0.046 0.000 1.279 26 A HN 0.762 nan 8.150 nan 0.000 0.404 27 T N 1.110 115.729 114.554 0.108 0.000 2.928 27 T HA 0.768 5.120 4.350 0.002 0.000 0.296 27 T C -0.230 174.526 174.700 0.092 0.000 1.000 27 T CA 0.269 62.432 62.100 0.105 0.000 0.989 27 T CB 1.575 70.533 68.868 0.149 0.000 1.005 27 T HN 1.773 nan 8.240 nan 0.000 0.442 28 A N 3.006 125.853 122.820 0.045 0.000 2.430 28 A HA 0.949 5.271 4.320 0.002 0.000 0.300 28 A C -0.747 176.826 177.584 -0.018 0.000 1.124 28 A CA -0.964 51.091 52.037 0.030 0.000 0.766 28 A CB 1.477 20.483 19.000 0.010 0.000 1.328 28 A HN 0.890 nan 8.150 nan 0.000 0.424 29 E N -0.300 119.872 120.200 -0.048 0.000 2.393 29 E HA 0.823 5.174 4.350 0.002 0.000 0.273 29 E C -0.795 175.660 176.600 -0.242 0.000 0.918 29 E CA -0.943 55.349 56.400 -0.179 0.000 0.773 29 E CB 2.216 31.783 29.700 -0.222 0.000 1.275 29 E HN 1.380 nan 8.360 nan 0.000 0.451 30 A N 1.219 123.770 122.820 -0.450 0.000 2.604 30 A HA 0.689 5.010 4.320 0.002 0.000 0.295 30 A C -1.843 175.405 177.584 -0.561 0.000 1.067 30 A CA -0.825 51.007 52.037 -0.342 0.000 0.683 30 A CB 0.883 19.809 19.000 -0.123 0.000 1.281 30 A HN 0.465 nan 8.150 nan 0.000 0.407 31 F N -0.037 119.927 119.950 0.023 0.000 2.593 31 F HA 0.727 5.254 4.527 0.001 0.000 0.320 31 F C -0.091 175.726 175.800 0.028 0.000 1.060 31 F CA -0.991 57.024 58.000 0.025 0.000 0.940 31 F CB 2.441 41.455 39.000 0.023 0.000 1.268 31 F HN 0.297 nan 8.300 nan 0.000 0.475 32 V N 1.388 121.441 119.914 0.231 0.000 2.482 32 V HA 0.324 4.445 4.120 0.002 0.000 0.295 32 V C -0.647 175.532 176.094 0.142 0.000 1.026 32 V CA -0.912 61.482 62.300 0.157 0.000 0.856 32 V CB 1.445 33.344 31.823 0.128 0.000 1.001 32 V HN 0.571 nan 8.190 nan 0.000 0.424 33 E N 4.891 125.160 120.200 0.115 0.000 2.257 33 E HA 0.407 4.759 4.350 0.002 0.000 0.278 33 E C -0.522 176.124 176.600 0.076 0.000 1.049 33 E CA -0.052 56.396 56.400 0.080 0.000 0.876 33 E CB 1.600 31.332 29.700 0.054 0.000 1.035 33 E HN 0.506 nan 8.360 nan 0.000 0.419 34 L N 1.907 123.167 121.223 0.061 0.000 2.375 34 L HA 0.365 4.706 4.340 0.002 0.000 0.268 34 L C 1.200 178.091 176.870 0.036 0.000 1.058 34 L CA -0.648 54.222 54.840 0.049 0.000 0.803 34 L CB 1.150 43.234 42.059 0.042 0.000 1.212 34 L HN 0.533 nan 8.230 nan 0.000 0.451 35 T N -3.413 111.158 114.554 0.028 0.000 2.893 35 T HA 0.256 4.607 4.350 0.002 0.000 0.279 35 T C 0.743 175.452 174.700 0.014 0.000 0.991 35 T CA -0.724 61.388 62.100 0.020 0.000 0.950 35 T CB 1.430 70.308 68.868 0.017 0.000 1.223 35 T HN 0.443 nan 8.240 nan 0.000 0.585 36 E N 0.405 120.611 120.200 0.010 0.000 2.076 36 E HA -0.036 4.315 4.350 0.002 0.000 0.190 36 E C 2.078 178.681 176.600 0.005 0.000 0.979 36 E CA 1.017 57.422 56.400 0.008 0.000 0.807 36 E CB -0.345 29.359 29.700 0.006 0.000 0.761 36 E HN 0.700 nan 8.360 nan 0.000 0.454 37 E N 1.079 121.281 120.200 0.002 0.000 2.110 37 E HA -0.119 4.232 4.350 0.002 0.000 0.193 37 E C 1.838 178.435 176.600 -0.005 0.000 0.988 37 E CA 1.306 57.704 56.400 -0.002 0.000 0.804 37 E CB -0.276 29.421 29.700 -0.005 0.000 0.745 37 E HN 0.254 nan 8.360 nan 0.000 0.458 38 A N 0.478 123.297 122.820 -0.003 0.000 1.874 38 A HA -0.043 4.279 4.320 0.002 0.000 0.214 38 A C 2.085 179.670 177.584 0.003 0.000 1.189 38 A CA 0.906 52.940 52.037 -0.005 0.000 0.615 38 A CB -0.610 18.390 19.000 -0.000 0.000 0.830 38 A HN 0.272 nan 8.150 nan 0.000 0.443 39 L N 0.188 121.416 121.223 0.009 0.000 2.079 39 L HA -0.124 4.217 4.340 0.002 0.000 0.210 39 L C 2.484 179.358 176.870 0.008 0.000 1.081 39 L CA 2.645 57.492 54.840 0.012 0.000 0.752 39 L CB -0.837 41.230 42.059 0.014 0.000 0.896 39 L HN 0.360 nan 8.230 nan 0.000 0.433 40 S N -0.850 114.852 115.700 0.004 0.000 2.355 40 S HA -0.121 4.350 4.470 0.002 0.000 0.222 40 S C 2.188 176.788 174.600 0.000 0.000 1.031 40 S CA 1.157 59.359 58.200 0.002 0.000 0.993 40 S CB -0.497 62.704 63.200 0.001 0.000 0.859 40 S HN 0.673 nan 8.310 nan 0.000 0.453 41 A N 1.922 124.740 122.820 -0.003 0.000 1.892 41 A HA -0.040 4.281 4.320 0.002 0.000 0.218 41 A C 2.295 179.877 177.584 -0.003 0.000 1.188 41 A CA 1.681 53.714 52.037 -0.006 0.000 0.631 41 A CB -1.121 17.872 19.000 -0.013 0.000 0.822 41 A HN 0.581 nan 8.150 nan 0.000 0.447 42 L N -0.559 120.664 121.223 -0.000 0.000 1.971 42 L HA -0.266 4.076 4.340 0.002 0.000 0.215 42 L C 2.573 179.445 176.870 0.004 0.000 1.072 42 L CA 2.185 57.027 54.840 0.003 0.000 0.758 42 L CB -0.598 41.467 42.059 0.009 0.000 0.889 42 L HN 0.528 nan 8.230 nan 0.000 0.433 43 E N -0.467 119.736 120.200 0.005 0.000 2.396 43 E HA -0.215 4.136 4.350 0.002 0.000 0.200 43 E C 0.845 177.447 176.600 0.003 0.000 1.023 43 E CA 0.759 57.162 56.400 0.005 0.000 0.857 43 E CB 0.054 29.758 29.700 0.006 0.000 0.775 43 E HN 0.409 nan 8.360 nan 0.000 0.525 44 K N -0.678 119.723 120.400 0.001 0.000 2.726 44 K HA 0.188 4.510 4.320 0.002 0.000 0.209 44 K C 0.398 176.997 176.600 -0.001 0.000 1.082 44 K CA 0.246 56.533 56.287 0.000 0.000 1.081 44 K CB 1.259 33.758 32.500 -0.001 0.000 0.830 44 K HN 0.166 nan 8.250 nan 0.000 0.470 45 G N 0.376 109.176 108.800 -0.000 0.000 2.179 45 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 45 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 45 G C 0.503 175.401 174.900 -0.003 0.000 0.977 45 G CA 0.030 45.129 45.100 -0.001 0.000 0.641 45 G HN 0.798 nan 8.290 nan 0.000 0.533 46 G N -2.388 106.410 108.800 -0.004 0.000 2.337 46 G HA2 0.168 4.130 3.960 0.002 0.000 0.197 46 G HA3 0.168 4.130 3.960 0.002 0.000 0.197 46 G C 0.506 175.398 174.900 -0.013 0.000 1.238 46 G CA 0.430 45.525 45.100 -0.009 0.000 1.119 46 G HN 1.195 nan 8.290 nan 0.000 0.514 47 V N 0.652 120.555 119.914 -0.018 0.000 3.125 47 V HA 0.519 4.641 4.120 0.002 0.000 0.249 47 V C 2.081 178.164 176.094 -0.019 0.000 1.113 47 V CA 2.337 64.624 62.300 -0.023 0.000 1.106 47 V CB 0.438 32.239 31.823 -0.036 0.000 0.768 47 V HN 2.627 nan 8.190 nan 0.000 0.468 48 G N -0.002 108.789 108.800 -0.015 0.000 2.507 48 G HA2 -0.116 3.845 3.960 0.002 0.000 0.205 48 G HA3 -0.116 3.845 3.960 0.002 0.000 0.205 48 G C 0.545 175.439 174.900 -0.011 0.000 0.996 48 G CA 0.123 45.216 45.100 -0.012 0.000 0.776 48 G HN 0.403 nan 8.290 nan 0.000 0.532 49 K N 0.142 120.535 120.400 -0.012 0.000 2.373 49 K HA 0.526 4.848 4.320 0.002 0.000 0.200 49 K C 0.995 177.592 176.600 -0.006 0.000 1.054 49 K CA 0.497 56.778 56.287 -0.010 0.000 1.065 49 K CB 1.472 33.965 32.500 -0.013 0.000 0.886 49 K HN 1.132 nan 8.250 nan 0.000 0.546 50 G N 1.552 110.349 108.800 -0.006 0.000 2.355 50 G HA2 -0.163 3.798 3.960 0.002 0.000 0.619 50 G HA3 -0.163 3.798 3.960 0.002 0.000 0.619 50 G C -1.916 172.982 174.900 -0.003 0.000 1.337 50 G CA -1.036 44.062 45.100 -0.003 0.000 0.993 50 G HN 0.077 nan 8.290 nan 0.000 0.599 51 D N 0.808 121.207 120.400 -0.000 0.000 2.389 51 D HA 0.336 4.978 4.640 0.002 0.000 0.263 51 D C -0.616 175.686 176.300 0.002 0.000 1.255 51 D CA -1.539 52.462 54.000 0.001 0.000 0.914 51 D CB 1.278 42.080 40.800 0.003 0.000 1.116 51 D HN 0.015 nan 8.370 nan 0.000 0.502 52 P HA -0.140 nan 4.420 nan 0.000 0.216 52 P C 1.563 178.869 177.300 0.010 0.000 1.153 52 P CA 0.989 64.092 63.100 0.005 0.000 0.858 52 P CB 0.205 31.908 31.700 0.004 0.000 0.789 53 L N -1.762 119.466 121.223 0.009 0.000 2.156 53 L HA -0.091 4.250 4.340 0.002 0.000 0.208 53 L C 2.237 179.111 176.870 0.007 0.000 1.095 53 L CA 1.095 55.941 54.840 0.010 0.000 0.770 53 L CB -0.894 41.171 42.059 0.010 0.000 0.914 53 L HN -0.094 nan 8.230 nan 0.000 0.439 54 V N -0.761 119.157 119.914 0.006 0.000 2.302 54 V HA -0.175 3.946 4.120 0.002 0.000 0.243 54 V C 2.470 178.567 176.094 0.006 0.000 1.036 54 V CA 1.205 63.508 62.300 0.005 0.000 1.020 54 V CB -0.250 31.576 31.823 0.004 0.000 0.657 54 V HN 0.147 nan 8.190 nan 0.000 0.453 55 V N 0.729 120.646 119.914 0.006 0.000 2.332 55 V HA -0.283 3.839 4.120 0.002 0.000 0.248 55 V C 2.762 178.862 176.094 0.009 0.000 1.055 55 V CA 2.077 64.381 62.300 0.007 0.000 1.038 55 V CB -1.392 30.436 31.823 0.007 0.000 0.651 55 V HN 0.537 nan 8.190 nan 0.000 0.450 56 A N -0.484 122.343 122.820 0.011 0.000 1.842 56 A HA -0.349 3.973 4.320 0.002 0.000 0.217 56 A C 2.276 179.864 177.584 0.008 0.000 1.206 56 A CA 2.348 54.393 52.037 0.014 0.000 0.630 56 A CB -0.873 18.137 19.000 0.016 0.000 0.839 56 A HN 0.519 nan 8.150 nan 0.000 0.447 57 Q N -0.528 119.274 119.800 0.004 0.000 2.133 57 Q HA -0.228 4.113 4.340 0.002 0.000 0.208 57 Q C 2.120 178.122 176.000 0.002 0.000 0.991 57 Q CA 2.097 57.900 55.803 0.001 0.000 0.867 57 Q CB -0.306 28.432 28.738 0.001 0.000 0.911 57 Q HN 0.676 nan 8.270 nan 0.000 0.417 58 L N -0.077 121.149 121.223 0.004 0.000 2.093 58 L HA -0.134 4.207 4.340 0.002 0.000 0.208 58 L C 2.449 179.322 176.870 0.005 0.000 1.085 58 L CA 1.083 55.926 54.840 0.004 0.000 0.755 58 L CB -0.405 41.657 42.059 0.005 0.000 0.904 58 L HN 0.219 nan 8.230 nan 0.000 0.435 59 A N -0.429 122.395 122.820 0.006 0.000 2.019 59 A HA -0.117 4.204 4.320 0.002 0.000 0.219 59 A C 2.285 179.872 177.584 0.004 0.000 1.164 59 A CA 1.557 53.599 52.037 0.007 0.000 0.644 59 A CB -1.019 17.987 19.000 0.011 0.000 0.805 59 A HN 0.476 nan 8.150 nan 0.000 0.449 60 G N -0.024 108.777 108.800 0.002 0.000 2.396 60 G HA2 -0.083 3.879 3.960 0.002 0.000 0.214 60 G HA3 -0.083 3.879 3.960 0.002 0.000 0.214 60 G C 1.494 176.393 174.900 -0.001 0.000 1.166 60 G CA 0.935 46.034 45.100 -0.002 0.000 0.793 60 G HN 0.467 nan 8.290 nan 0.000 0.533 61 I N 0.484 121.054 120.570 0.001 0.000 2.179 61 I HA -0.132 4.040 4.170 0.002 0.000 0.242 61 I C 2.671 178.789 176.117 0.002 0.000 1.088 61 I CA 0.771 62.072 61.300 0.002 0.000 1.357 61 I CB -0.225 37.777 38.000 0.004 0.000 1.051 61 I HN 0.108 nan 8.210 nan 0.000 0.409 62 L N 0.512 121.736 121.223 0.002 0.000 2.083 62 L HA -0.175 4.166 4.340 0.002 0.000 0.209 62 L C 2.858 179.728 176.870 0.001 0.000 1.083 62 L CA 1.194 56.035 54.840 0.002 0.000 0.752 62 L CB -0.734 41.327 42.059 0.003 0.000 0.899 62 L HN 0.242 nan 8.230 nan 0.000 0.433 63 A N 0.168 122.988 122.820 -0.000 0.000 1.933 63 A HA -0.162 4.159 4.320 0.002 0.000 0.218 63 A C 2.555 180.137 177.584 -0.004 0.000 1.175 63 A CA 1.651 53.686 52.037 -0.002 0.000 0.628 63 A CB -0.627 18.371 19.000 -0.003 0.000 0.814 63 A HN 0.396 nan 8.150 nan 0.000 0.444 64 A N -0.012 122.805 122.820 -0.004 0.000 1.933 64 A HA -0.169 4.153 4.320 0.002 0.000 0.218 64 A C 2.019 179.600 177.584 -0.004 0.000 1.175 64 A CA 1.742 53.775 52.037 -0.006 0.000 0.628 64 A CB -0.404 18.594 19.000 -0.004 0.000 0.814 64 A HN 0.540 nan 8.150 nan 0.000 0.444 65 K N -0.539 119.860 120.400 -0.002 0.000 2.486 65 K HA 0.010 4.332 4.320 0.002 0.000 0.194 65 K C 0.864 177.463 176.600 -0.002 0.000 1.033 65 K CA 0.828 57.115 56.287 -0.001 0.000 1.004 65 K CB 0.045 32.546 32.500 0.002 0.000 0.798 65 K HN 0.423 nan 8.250 nan 0.000 0.495 66 K N -0.356 120.042 120.400 -0.003 0.000 2.374 66 K HA 0.108 4.430 4.320 0.002 0.000 0.202 66 K C 1.223 177.819 176.600 -0.007 0.000 1.040 66 K CA 0.059 56.344 56.287 -0.005 0.000 1.085 66 K CB 0.748 33.246 32.500 -0.004 0.000 0.873 66 K HN -0.048 nan 8.250 nan 0.000 0.539 67 T N 1.856 116.405 114.554 -0.008 0.000 2.624 67 T HA -0.272 4.079 4.350 0.002 0.000 0.268 67 T C 2.083 176.775 174.700 -0.013 0.000 1.041 67 T CA 1.966 64.059 62.100 -0.011 0.000 1.159 67 T CB -0.288 68.573 68.868 -0.012 0.000 0.863 67 T HN 0.369 nan 8.240 nan 0.000 0.434 68 A N 1.380 124.194 122.820 -0.010 0.000 1.986 68 A HA -0.214 4.107 4.320 0.002 0.000 0.220 68 A C 2.191 179.763 177.584 -0.021 0.000 1.171 68 A CA 1.925 53.954 52.037 -0.014 0.000 0.640 68 A CB -0.628 18.368 19.000 -0.008 0.000 0.811 68 A HN 0.460 nan 8.150 nan 0.000 0.451 69 D N -0.729 119.661 120.400 -0.016 0.000 2.277 69 D HA 0.027 4.668 4.640 0.002 0.000 0.208 69 D C 1.783 178.072 176.300 -0.018 0.000 0.962 69 D CA 0.699 54.689 54.000 -0.016 0.000 0.865 69 D CB 0.094 40.887 40.800 -0.011 0.000 0.939 69 D HN 0.494 nan 8.370 nan 0.000 0.510 70 L N 0.054 121.267 121.223 -0.017 0.000 2.298 70 L HA 0.087 4.429 4.340 0.002 0.000 0.209 70 L C 0.457 177.314 176.870 -0.022 0.000 1.084 70 L CA 0.251 55.080 54.840 -0.018 0.000 0.816 70 L CB 0.471 42.521 42.059 -0.015 0.000 0.967 70 L HN -0.102 nan 8.230 nan 0.000 0.460 71 I N 0.578 121.133 120.570 -0.025 0.000 2.306 71 I HA 0.219 4.390 4.170 0.002 0.000 0.288 71 I C -1.461 174.632 176.117 -0.040 0.000 1.036 71 I CA -2.692 58.590 61.300 -0.030 0.000 1.221 71 I CB 0.411 38.393 38.000 -0.029 0.000 1.385 71 I HN -0.225 nan 8.210 nan 0.000 0.472 72 P HA -0.191 nan 4.420 nan 0.000 0.218 72 P C 1.508 178.764 177.300 -0.073 0.000 1.165 72 P CA 1.771 64.841 63.100 -0.050 0.000 0.922 72 P CB 0.274 31.949 31.700 -0.041 0.000 0.794 73 L N -2.696 118.478 121.223 -0.081 0.000 2.592 73 L HA 0.116 4.457 4.340 0.002 0.000 0.227 73 L C 1.159 177.917 176.870 -0.187 0.000 1.127 73 L CA -0.470 54.292 54.840 -0.130 0.000 0.884 73 L CB -0.650 41.350 42.059 -0.099 0.000 1.065 73 L HN 0.029 nan 8.230 nan 0.000 0.457 74 C N 1.277 120.511 119.300 -0.111 0.000 2.611 74 C HA -0.003 4.458 4.460 0.002 0.000 0.416 74 C C 0.893 175.816 174.990 -0.112 0.000 1.366 74 C CA -0.228 58.751 59.018 -0.066 0.000 1.761 74 C CB -0.737 26.985 27.740 -0.029 0.000 2.619 74 C HN 0.336 nan 8.230 nan 0.000 0.606 75 H N 5.108 124.160 119.070 -0.030 0.000 2.722 75 H HA 0.339 4.897 4.556 0.002 0.000 0.328 75 H C -2.003 173.310 175.328 -0.024 0.000 1.067 75 H CA -0.489 55.543 56.048 -0.026 0.000 1.447 75 H CB 0.264 30.009 29.762 -0.029 0.000 1.469 75 H HN 0.550 nan 8.280 nan 0.000 0.544 76 P HA 0.189 nan 4.420 nan 0.000 0.280 76 P C -1.253 176.076 177.300 0.048 0.000 1.244 76 P CA -0.483 62.642 63.100 0.041 0.000 0.784 76 P CB 0.766 32.477 31.700 0.019 0.000 0.913 77 L N 0.808 122.047 121.223 0.027 0.000 2.671 77 L HA 0.782 5.124 4.340 0.002 0.000 0.259 77 L C -2.852 174.023 176.870 0.008 0.000 1.021 77 L CA -2.082 52.768 54.840 0.016 0.000 0.871 77 L CB -0.006 42.057 42.059 0.007 0.000 1.472 77 L HN 0.143 nan 8.230 nan 0.000 0.410 78 P HA 0.428 nan 4.420 nan 0.000 0.291 78 P C -1.114 176.190 177.300 0.008 0.000 1.340 78 P CA -0.114 62.992 63.100 0.009 0.000 0.799 78 P CB 1.010 32.718 31.700 0.013 0.000 0.917 79 L N 3.434 124.661 121.223 0.007 0.000 2.315 79 L HA 0.147 4.489 4.340 0.002 0.000 0.283 79 L C 1.926 178.809 176.870 0.021 0.000 1.089 79 L CA -0.174 54.670 54.840 0.006 0.000 0.833 79 L CB 0.727 42.788 42.059 0.003 0.000 1.170 79 L HN 0.458 nan 8.230 nan 0.000 0.442 80 T N -1.235 113.341 114.554 0.036 0.000 3.054 80 T HA 0.177 4.529 4.350 0.002 0.000 0.259 80 T C 0.746 175.483 174.700 0.061 0.000 1.092 80 T CA 0.369 62.503 62.100 0.057 0.000 1.121 80 T CB 0.284 69.209 68.868 0.096 0.000 0.912 80 T HN 0.650 nan 8.240 nan 0.000 0.489 81 G N -0.131 108.703 108.800 0.057 0.000 2.746 81 G HA2 0.558 4.520 3.960 0.002 0.000 0.297 81 G HA3 0.558 4.520 3.960 0.002 0.000 0.297 81 G C -2.038 172.884 174.900 0.037 0.000 1.426 81 G CA -0.590 44.543 45.100 0.055 0.000 0.989 81 G HN 0.239 nan 8.290 nan 0.000 0.520 82 V N 1.620 121.552 119.914 0.030 0.000 2.655 82 V HA 0.511 4.632 4.120 0.002 0.000 0.301 82 V C -1.182 174.924 176.094 0.020 0.000 1.082 82 V CA -0.878 61.434 62.300 0.021 0.000 0.899 82 V CB 1.924 33.754 31.823 0.012 0.000 1.014 82 V HN 0.724 nan 8.190 nan 0.000 0.429 83 E N 3.244 123.456 120.200 0.020 0.000 2.165 83 E HA 0.643 4.995 4.350 0.002 0.000 0.266 83 E C -1.375 175.230 176.600 0.008 0.000 0.889 83 E CA -0.375 56.035 56.400 0.017 0.000 0.756 83 E CB 2.555 32.269 29.700 0.023 0.000 1.131 83 E HN 0.411 nan 8.360 nan 0.000 0.411 84 V N 3.722 123.638 119.914 0.004 0.000 2.531 84 V HA 0.472 4.594 4.120 0.002 0.000 0.301 84 V C -0.070 176.020 176.094 -0.006 0.000 1.034 84 V CA -0.776 61.521 62.300 -0.004 0.000 0.865 84 V CB 2.146 33.966 31.823 -0.004 0.000 0.995 84 V HN 0.460 nan 8.190 nan 0.000 0.424 85 R N 3.368 123.859 120.500 -0.014 0.000 2.534 85 R HA 0.811 5.153 4.340 0.002 0.000 0.301 85 R C -1.962 174.324 176.300 -0.024 0.000 0.961 85 R CA -0.429 55.662 56.100 -0.015 0.000 0.871 85 R CB 2.123 32.415 30.300 -0.013 0.000 1.170 85 R HN 0.512 nan 8.270 nan 0.000 0.446 86 V N 5.286 125.191 119.914 -0.015 0.000 2.357 86 V HA 0.246 4.368 4.120 0.002 0.000 0.281 86 V C -0.698 175.394 176.094 -0.002 0.000 1.015 86 V CA -0.677 61.615 62.300 -0.014 0.000 0.827 86 V CB 1.282 33.102 31.823 -0.006 0.000 1.018 86 V HN 0.864 nan 8.190 nan 0.000 0.432 87 E N 4.696 124.896 120.200 -0.000 0.000 2.227 87 E HA 0.731 5.082 4.350 0.002 0.000 0.268 87 E C -1.122 175.496 176.600 0.030 0.000 0.907 87 E CA -1.091 55.318 56.400 0.015 0.000 0.786 87 E CB 2.904 32.614 29.700 0.017 0.000 1.191 87 E HN 0.396 nan 8.360 nan 0.000 0.411 88 L N 3.150 124.391 121.223 0.032 0.000 2.289 88 L HA 0.335 4.677 4.340 0.002 0.000 0.285 88 L C -1.279 175.618 176.870 0.045 0.000 1.049 88 L CA -0.482 54.382 54.840 0.040 0.000 0.804 88 L CB 0.874 42.951 42.059 0.030 0.000 1.195 88 L HN 0.645 nan 8.230 nan 0.000 0.428 89 L N 6.427 127.685 121.223 0.059 0.000 2.321 89 L HA 0.394 4.735 4.340 0.002 0.000 0.272 89 L C 1.045 177.940 176.870 0.042 0.000 1.050 89 L CA -0.432 54.442 54.840 0.056 0.000 0.893 89 L CB 0.593 42.700 42.059 0.078 0.000 1.272 89 L HN 0.744 nan 8.230 nan 0.000 0.435 90 K N 1.817 122.236 120.400 0.031 0.000 2.057 90 K HA -0.126 4.196 4.320 0.002 0.000 0.207 90 K C 2.095 178.708 176.600 0.020 0.000 1.049 90 K CA 1.437 57.739 56.287 0.024 0.000 0.931 90 K CB 0.004 32.515 32.500 0.018 0.000 0.714 90 K HN 0.698 nan 8.250 nan 0.000 0.440 91 A N 1.676 124.507 122.820 0.019 0.000 2.076 91 A HA -0.208 4.114 4.320 0.002 0.000 0.220 91 A C 1.426 179.017 177.584 0.012 0.000 1.160 91 A CA 1.613 53.659 52.037 0.014 0.000 0.653 91 A CB -0.264 18.744 19.000 0.013 0.000 0.801 91 A HN 0.390 nan 8.150 nan 0.000 0.455 92 E N -1.390 118.821 120.200 0.018 0.000 2.562 92 E HA 0.136 4.488 4.350 0.002 0.000 0.214 92 E C -0.476 176.134 176.600 0.017 0.000 0.979 92 E CA -0.176 56.231 56.400 0.011 0.000 1.002 92 E CB 0.241 29.946 29.700 0.009 0.000 1.048 92 E HN 0.530 nan 8.360 nan 0.000 0.488 93 K N 1.115 121.530 120.400 0.025 0.000 3.096 93 K HA -0.228 4.094 4.320 0.002 0.000 0.266 93 K C -0.213 176.412 176.600 0.042 0.000 1.043 93 K CA 0.496 56.800 56.287 0.029 0.000 0.758 93 K CB -1.336 31.176 32.500 0.020 0.000 1.260 93 K HN 0.102 nan 8.250 nan 0.000 0.481 94 R N 0.431 120.966 120.500 0.060 0.000 2.604 94 R HA 0.414 4.756 4.340 0.002 0.000 0.281 94 R C -1.180 175.196 176.300 0.127 0.000 1.020 94 R CA -0.734 55.425 56.100 0.098 0.000 0.899 94 R CB 1.905 32.259 30.300 0.090 0.000 1.205 94 R HN 0.002 nan 8.270 nan 0.000 0.450 95 V N 4.272 124.271 119.914 0.141 0.000 2.439 95 V HA 0.425 4.547 4.120 0.002 0.000 0.282 95 V C 0.110 176.282 176.094 0.130 0.000 1.039 95 V CA -0.602 61.765 62.300 0.110 0.000 0.913 95 V CB 1.400 33.267 31.823 0.073 0.000 0.983 95 V HN 0.692 nan 8.190 nan 0.000 0.460 96 R N 4.589 125.132 120.500 0.072 0.000 2.474 96 R HA 0.748 5.090 4.340 0.002 0.000 0.295 96 R C -1.244 174.973 176.300 -0.137 0.000 0.980 96 R CA -0.316 55.744 56.100 -0.066 0.000 0.934 96 R CB 1.124 31.436 30.300 0.020 0.000 1.101 96 R HN 0.695 nan 8.270 nan 0.000 0.469 97 I N 2.677 123.085 120.570 -0.270 0.000 2.500 97 I HA 0.294 4.465 4.170 0.002 0.000 0.286 97 I C -0.763 175.246 176.117 -0.180 0.000 1.063 97 I CA -0.493 60.705 61.300 -0.170 0.000 1.062 97 I CB 2.041 39.963 38.000 -0.130 0.000 1.223 97 I HN 0.675 nan 8.210 nan 0.000 0.435 98 E N 5.178 125.315 120.200 -0.105 0.000 2.277 98 E HA 0.886 5.237 4.350 0.002 0.000 0.266 98 E C -1.521 175.055 176.600 -0.039 0.000 0.901 98 E CA -0.863 55.492 56.400 -0.074 0.000 0.782 98 E CB 2.455 32.126 29.700 -0.050 0.000 1.228 98 E HN 0.670 nan 8.360 nan 0.000 0.424 99 A N 2.286 125.094 122.820 -0.020 0.000 2.513 99 A HA 0.529 4.851 4.320 0.002 0.000 0.296 99 A C -1.126 176.466 177.584 0.013 0.000 1.052 99 A CA -0.603 51.431 52.037 -0.005 0.000 0.714 99 A CB 2.031 21.024 19.000 -0.012 0.000 1.279 99 A HN 0.466 nan 8.150 nan 0.000 0.397 100 T N 1.398 115.965 114.554 0.022 0.000 2.863 100 T HA 0.666 5.018 4.350 0.002 0.000 0.285 100 T C -0.717 173.999 174.700 0.027 0.000 1.009 100 T CA -0.401 61.722 62.100 0.038 0.000 0.989 100 T CB 1.530 70.432 68.868 0.056 0.000 1.004 100 T HN 0.714 nan 8.240 nan 0.000 0.455 101 V N 3.802 123.726 119.914 0.015 0.000 2.789 101 V HA 0.698 4.820 4.120 0.002 0.000 0.311 101 V C -0.678 175.393 176.094 -0.038 0.000 1.073 101 V CA -1.007 61.290 62.300 -0.005 0.000 0.921 101 V CB 2.148 33.958 31.823 -0.021 0.000 1.009 101 V HN 0.929 nan 8.190 nan 0.000 0.426 102 K N 1.267 121.644 120.400 -0.037 0.000 2.508 102 K HA 0.915 5.236 4.320 0.002 0.000 0.260 102 K C -0.938 175.610 176.600 -0.088 0.000 0.949 102 K CA -0.700 55.510 56.287 -0.128 0.000 0.834 102 K CB 2.678 35.193 32.500 0.025 0.000 1.365 102 K HN 0.613 nan 8.250 nan 0.000 0.437 103 T N -0.073 114.362 114.554 -0.198 0.000 2.653 103 T HA 0.360 4.711 4.350 0.002 0.000 0.306 103 T C -1.812 172.859 174.700 -0.048 0.000 1.426 103 T CA -0.858 61.207 62.100 -0.059 0.000 1.008 103 T CB 1.482 70.310 68.868 -0.066 0.000 1.692 103 T HN 0.591 nan 8.240 nan 0.000 0.483 104 K N 0.948 121.360 120.400 0.018 0.000 2.604 104 K HA 0.769 5.090 4.320 0.002 0.000 0.247 104 K C -0.943 175.658 176.600 0.002 0.000 0.956 104 K CA -0.622 55.693 56.287 0.046 0.000 0.896 104 K CB 1.545 34.106 32.500 0.102 0.000 1.131 104 K HN 0.786 nan 8.250 nan 0.000 0.440 105 A N 2.134 124.937 122.820 -0.028 0.000 2.506 105 A HA 0.396 4.718 4.320 0.002 0.000 0.305 105 A C -0.932 176.615 177.584 -0.063 0.000 1.166 105 A CA -0.686 51.326 52.037 -0.043 0.000 0.638 105 A CB 0.685 19.652 19.000 -0.055 0.000 1.336 105 A HN 0.549 nan 8.150 nan 0.000 0.493 106 E N 0.012 120.159 120.200 -0.088 0.000 2.444 106 E HA 0.357 4.708 4.350 0.002 0.000 0.191 106 E C -0.134 176.368 176.600 -0.163 0.000 1.041 106 E CA 0.648 56.982 56.400 -0.109 0.000 0.883 106 E CB 0.922 30.557 29.700 -0.109 0.000 1.024 106 E HN 0.460 nan 8.360 nan 0.000 0.470 107 T N -0.938 113.517 114.554 -0.166 0.000 2.853 107 T HA 0.572 4.923 4.350 0.002 0.000 0.311 107 T C -0.222 174.398 174.700 -0.134 0.000 1.307 107 T CA -0.579 61.410 62.100 -0.185 0.000 1.019 107 T CB 1.383 70.062 68.868 -0.315 0.000 1.264 107 T HN 0.140 nan 8.240 nan 0.000 0.497 108 G N 0.217 108.945 108.800 -0.120 0.000 2.569 108 G HA2 0.452 4.414 3.960 0.002 0.000 0.249 108 G HA3 0.452 4.414 3.960 0.002 0.000 0.249 108 G C 0.703 175.545 174.900 -0.097 0.000 1.216 108 G CA -0.162 44.868 45.100 -0.116 0.000 0.845 108 G HN 0.967 nan 8.290 nan 0.000 0.568 109 V N -1.024 118.827 119.914 -0.106 0.000 3.039 109 V HA 0.296 4.418 4.120 0.002 0.000 0.369 109 V C 1.084 177.136 176.094 -0.070 0.000 1.344 109 V CA -0.151 62.100 62.300 -0.082 0.000 1.270 109 V CB -0.200 31.567 31.823 -0.093 0.000 1.284 109 V HN 0.610 nan 8.190 nan 0.000 0.518 110 E N 0.368 120.520 120.200 -0.079 0.000 2.072 110 E HA -0.079 4.272 4.350 0.002 0.000 0.191 110 E C 1.989 178.554 176.600 -0.057 0.000 0.985 110 E CA 1.462 57.815 56.400 -0.078 0.000 0.801 110 E CB -0.241 29.389 29.700 -0.116 0.000 0.750 110 E HN 0.396 nan 8.360 nan 0.000 0.452 111 M N 0.586 120.156 119.600 -0.050 0.000 2.080 111 M HA -0.147 4.335 4.480 0.002 0.000 0.260 111 M C 1.935 178.218 176.300 -0.029 0.000 1.068 111 M CA 1.567 56.844 55.300 -0.037 0.000 1.109 111 M CB -0.874 31.709 32.600 -0.028 0.000 1.342 111 M HN -0.009 nan 8.290 nan 0.000 0.405 112 E N 0.476 120.659 120.200 -0.028 0.000 2.058 112 E HA -0.123 4.228 4.350 0.002 0.000 0.194 112 E C 2.123 178.711 176.600 -0.019 0.000 0.997 112 E CA 1.840 58.228 56.400 -0.021 0.000 0.801 112 E CB -0.536 29.150 29.700 -0.022 0.000 0.746 112 E HN 0.523 nan 8.360 nan 0.000 0.450 113 A N 0.655 123.462 122.820 -0.022 0.000 1.858 113 A HA -0.205 4.116 4.320 0.002 0.000 0.216 113 A C 2.137 179.712 177.584 -0.016 0.000 1.190 113 A CA 1.727 53.756 52.037 -0.014 0.000 0.617 113 A CB -0.445 18.551 19.000 -0.007 0.000 0.827 113 A HN 0.122 nan 8.150 nan 0.000 0.443 114 M N -0.239 119.349 119.600 -0.020 0.000 2.073 114 M HA -0.149 4.333 4.480 0.002 0.000 0.258 114 M C 2.243 178.532 176.300 -0.020 0.000 1.070 114 M CA 2.336 57.624 55.300 -0.020 0.000 1.103 114 M CB -2.078 30.506 32.600 -0.026 0.000 1.321 114 M HN 0.473 nan 8.290 nan 0.000 0.405 115 T N 1.046 115.588 114.554 -0.020 0.000 2.803 115 T HA -0.087 4.264 4.350 0.002 0.000 0.269 115 T C 1.880 176.571 174.700 -0.015 0.000 1.052 115 T CA 1.542 63.632 62.100 -0.017 0.000 1.136 115 T CB -0.399 68.459 68.868 -0.016 0.000 0.864 115 T HN 0.507 nan 8.240 nan 0.000 0.467 116 A N 0.650 123.461 122.820 -0.015 0.000 1.877 116 A HA -0.126 4.195 4.320 0.002 0.000 0.216 116 A C 2.701 180.275 177.584 -0.017 0.000 1.186 116 A CA 1.570 53.599 52.037 -0.013 0.000 0.620 116 A CB -1.253 17.740 19.000 -0.012 0.000 0.822 116 A HN 0.644 nan 8.150 nan 0.000 0.443 117 C N -1.144 118.141 119.300 -0.024 0.000 2.466 117 C HA 0.168 4.629 4.460 0.002 0.000 0.278 117 C C 3.317 178.291 174.990 -0.027 0.000 1.288 117 C CA 0.496 59.493 59.018 -0.036 0.000 1.722 117 C CB -1.332 26.376 27.740 -0.053 0.000 2.017 117 C HN 0.704 nan 8.230 nan 0.000 0.488 118 A N 0.735 123.542 122.820 -0.021 0.000 1.865 118 A HA -0.136 4.186 4.320 0.002 0.000 0.217 118 A C 2.274 179.852 177.584 -0.010 0.000 1.191 118 A CA 2.421 54.448 52.037 -0.016 0.000 0.623 118 A CB -0.848 18.142 19.000 -0.017 0.000 0.826 118 A HN 0.371 nan 8.150 nan 0.000 0.444 119 V N -0.217 119.693 119.914 -0.007 0.000 2.427 119 V HA -0.192 3.929 4.120 0.002 0.000 0.248 119 V C 3.021 179.120 176.094 0.009 0.000 1.051 119 V CA 1.740 64.041 62.300 0.001 0.000 1.048 119 V CB -1.288 30.535 31.823 0.000 0.000 0.666 119 V HN 0.626 nan 8.190 nan 0.000 0.456 120 A N 0.300 123.122 122.820 0.002 0.000 1.908 120 A HA -0.155 4.166 4.320 0.002 0.000 0.218 120 A C 2.454 180.049 177.584 0.018 0.000 1.181 120 A CA 2.215 54.255 52.037 0.005 0.000 0.627 120 A CB -0.821 18.174 19.000 -0.009 0.000 0.818 120 A HN 0.564 nan 8.150 nan 0.000 0.445 121 A N -0.329 122.499 122.820 0.013 0.000 1.877 121 A HA -0.072 4.249 4.320 0.002 0.000 0.216 121 A C 2.181 179.806 177.584 0.069 0.000 1.186 121 A CA 1.543 53.600 52.037 0.034 0.000 0.620 121 A CB -0.674 18.336 19.000 0.016 0.000 0.822 121 A HN 0.474 nan 8.150 nan 0.000 0.443 122 L N -0.639 120.612 121.223 0.047 0.000 2.079 122 L HA -0.195 4.147 4.340 0.002 0.000 0.210 122 L C 2.797 179.747 176.870 0.133 0.000 1.081 122 L CA 1.819 56.703 54.840 0.074 0.000 0.752 122 L CB -0.712 41.365 42.059 0.031 0.000 0.896 122 L HN 0.386 nan 8.230 nan 0.000 0.433 123 T N -0.944 113.660 114.554 0.083 0.000 2.737 123 T HA -0.140 4.212 4.350 0.002 0.000 0.265 123 T C 2.004 176.750 174.700 0.075 0.000 1.038 123 T CA 1.236 63.378 62.100 0.069 0.000 1.144 123 T CB -0.191 68.701 68.868 0.039 0.000 0.866 123 T HN 0.043 nan 8.240 nan 0.000 0.434 124 V N 0.795 120.755 119.914 0.078 0.000 2.252 124 V HA -0.239 3.882 4.120 0.002 0.000 0.249 124 V C 2.013 178.161 176.094 0.089 0.000 1.056 124 V CA 1.947 64.290 62.300 0.070 0.000 1.022 124 V CB -0.787 31.081 31.823 0.076 0.000 0.641 124 V HN 0.475 nan 8.190 nan 0.000 0.445 125 Y N 1.537 121.844 120.300 0.012 0.000 2.014 125 Y HA -0.371 4.181 4.550 0.003 0.000 0.272 125 Y C 2.453 178.358 175.900 0.010 0.000 1.164 125 Y CA 2.423 60.531 58.100 0.013 0.000 1.114 125 Y CB -0.790 37.677 38.460 0.013 0.000 0.961 125 Y HN 0.459 nan 8.280 nan 0.000 0.489 126 D N -0.736 119.713 120.400 0.082 0.000 2.172 126 D HA -0.230 4.412 4.640 0.002 0.000 0.196 126 D C 1.898 178.157 176.300 -0.069 0.000 0.999 126 D CA 1.940 55.934 54.000 -0.011 0.000 0.856 126 D CB -0.156 40.682 40.800 0.064 0.000 0.934 126 D HN 0.306 nan 8.370 nan 0.000 0.453 127 M N -0.564 119.013 119.600 -0.037 0.000 2.394 127 M HA 0.037 4.519 4.480 0.002 0.000 0.264 127 M C 1.478 177.738 176.300 -0.067 0.000 1.073 127 M CA 0.884 56.161 55.300 -0.038 0.000 1.111 127 M CB -0.261 32.333 32.600 -0.010 0.000 1.401 127 M HN 0.223 nan 8.290 nan 0.000 0.448 128 L N -0.830 120.323 121.223 -0.116 0.000 2.920 128 L HA 0.071 4.412 4.340 0.002 0.000 0.257 128 L C 1.831 178.579 176.870 -0.204 0.000 1.150 128 L CA -0.111 54.654 54.840 -0.125 0.000 0.959 128 L CB -0.119 41.892 42.059 -0.080 0.000 1.321 128 L HN 0.241 nan 8.230 nan 0.000 0.555 129 K N 1.222 121.403 120.400 -0.365 0.000 2.442 129 K HA -0.092 4.229 4.320 0.002 0.000 0.200 129 K C 1.707 178.181 176.600 -0.210 0.000 1.045 129 K CA 1.346 57.368 56.287 -0.442 0.000 0.937 129 K CB -0.233 31.838 32.500 -0.715 0.000 0.757 129 K HN 0.223 nan 8.250 nan 0.000 0.474 130 A N 1.075 123.810 122.820 -0.143 0.000 2.067 130 A HA 0.201 4.523 4.320 0.002 0.000 0.217 130 A C 2.285 179.830 177.584 -0.065 0.000 1.156 130 A CA 1.013 53.000 52.037 -0.083 0.000 0.683 130 A CB -0.308 18.654 19.000 -0.062 0.000 0.808 130 A HN 0.475 nan 8.150 nan 0.000 0.455 131 A N -1.092 121.685 122.820 -0.072 0.000 1.871 131 A HA 0.397 4.719 4.320 0.002 0.000 0.211 131 A C 0.982 178.541 177.584 -0.042 0.000 1.207 131 A CA 1.127 53.135 52.037 -0.048 0.000 0.620 131 A CB 0.045 19.020 19.000 -0.042 0.000 0.860 131 A HN 0.375 nan 8.150 nan 0.000 0.450 132 S N -0.540 115.125 115.700 -0.058 0.000 2.736 132 S HA 0.347 4.819 4.470 0.002 0.000 0.285 132 S C -0.243 174.327 174.600 -0.051 0.000 1.163 132 S CA -0.642 57.538 58.200 -0.033 0.000 1.025 132 S CB 1.691 64.886 63.200 -0.009 0.000 1.030 132 S HN 0.374 nan 8.310 nan 0.000 0.486 133 K N 1.428 121.818 120.400 -0.017 0.000 2.444 133 K HA 0.091 4.412 4.320 0.002 0.000 0.193 133 K C 1.519 178.202 176.600 0.139 0.000 1.024 133 K CA 0.119 56.420 56.287 0.023 0.000 1.077 133 K CB 0.155 32.676 32.500 0.035 0.000 0.833 133 K HN 0.710 nan 8.250 nan 0.000 0.517 134 G N 0.865 109.725 108.800 0.101 0.000 3.088 134 G HA2 0.081 4.042 3.960 0.002 0.000 0.217 134 G HA3 0.081 4.042 3.960 0.002 0.000 0.217 134 G C 0.469 175.455 174.900 0.144 0.000 1.159 134 G CA -0.344 44.823 45.100 0.111 0.000 0.760 134 G HN 0.050 nan 8.290 nan 0.000 0.550 135 L N 1.044 122.386 121.223 0.199 0.000 2.543 135 L HA 0.153 4.494 4.340 0.002 0.000 0.285 135 L C -0.115 176.890 176.870 0.226 0.000 1.236 135 L CA 0.078 55.048 54.840 0.218 0.000 0.871 135 L CB 0.852 43.065 42.059 0.257 0.000 1.121 135 L HN -0.167 nan 8.230 nan 0.000 0.501 136 V N 4.288 124.282 119.914 0.133 0.000 2.588 136 V HA 0.391 4.513 4.120 0.002 0.000 0.304 136 V C 0.088 176.218 176.094 0.060 0.000 1.042 136 V CA -0.524 61.813 62.300 0.062 0.000 0.877 136 V CB 2.066 33.914 31.823 0.042 0.000 0.996 136 V HN 0.463 nan 8.190 nan 0.000 0.425 137 I N 4.451 125.024 120.570 0.005 0.000 2.352 137 I HA 0.406 4.578 4.170 0.002 0.000 0.290 137 I C 0.386 176.532 176.117 0.048 0.000 1.036 137 I CA 0.376 61.693 61.300 0.029 0.000 1.336 137 I CB 1.215 39.200 38.000 -0.026 0.000 1.407 137 I HN 0.763 nan 8.210 nan 0.000 0.497 138 S N 4.905 120.669 115.700 0.107 0.000 2.542 138 S HA 0.397 4.868 4.470 0.002 0.000 0.293 138 S C -0.405 174.315 174.600 0.201 0.000 1.089 138 S CA -0.778 57.490 58.200 0.114 0.000 0.961 138 S CB 1.941 65.192 63.200 0.084 0.000 1.062 138 S HN 0.674 nan 8.310 nan 0.000 0.483 139 Q N 0.171 120.060 119.800 0.149 0.000 2.443 139 Q HA -0.122 4.220 4.340 0.002 0.000 0.337 139 Q C -0.819 175.298 176.000 0.194 0.000 1.401 139 Q CA 0.401 56.317 55.803 0.187 0.000 0.943 139 Q CB -1.611 27.266 28.738 0.231 0.000 1.177 139 Q HN 0.687 nan 8.270 nan 0.000 0.394 140 V N 1.900 121.875 119.914 0.102 0.000 2.446 140 V HA 0.225 4.347 4.120 0.002 0.000 0.276 140 V C 0.848 176.978 176.094 0.060 0.000 1.030 140 V CA 0.745 63.076 62.300 0.050 0.000 1.033 140 V CB 0.401 32.235 31.823 0.019 0.000 0.993 140 V HN 0.436 nan 8.190 nan 0.000 0.477 141 R N 4.161 124.700 120.500 0.066 0.000 2.752 141 R HA 0.677 5.019 4.340 0.002 0.000 0.271 141 R C -1.805 174.555 176.300 0.100 0.000 1.026 141 R CA -1.124 55.030 56.100 0.090 0.000 0.901 141 R CB 1.574 31.957 30.300 0.139 0.000 1.243 141 R HN 0.420 nan 8.270 nan 0.000 0.463 142 L N 1.803 123.109 121.223 0.137 0.000 2.326 142 L HA 0.309 4.650 4.340 0.002 0.000 0.278 142 L C 0.181 177.284 176.870 0.388 0.000 1.092 142 L CA -0.130 54.829 54.840 0.198 0.000 0.810 142 L CB 1.133 43.236 42.059 0.073 0.000 1.153 142 L HN 0.806 nan 8.230 nan 0.000 0.439 143 L N 3.712 125.129 121.223 0.322 0.000 2.467 143 L HA 0.276 4.617 4.340 0.002 0.000 0.213 143 L C 0.398 177.459 176.870 0.319 0.000 1.053 143 L CA -0.109 54.888 54.840 0.262 0.000 0.847 143 L CB 0.060 42.214 42.059 0.157 0.000 1.075 143 L HN 0.656 nan 8.230 nan 0.000 0.479 144 H N 0.204 119.433 119.070 0.264 0.000 2.960 144 H HA 0.421 4.979 4.556 0.003 0.000 0.323 144 H C -1.676 173.803 175.328 0.252 0.000 1.326 144 H CA -0.572 55.627 56.048 0.252 0.000 1.124 144 H CB 2.594 32.424 29.762 0.113 0.000 1.853 144 H HN -0.232 nan 8.280 nan 0.000 0.536 145 K N 1.548 121.381 120.400 -0.945 0.000 2.685 145 K HA 0.589 4.910 4.320 0.002 0.000 0.290 145 K C -2.305 173.948 176.600 -0.579 0.000 1.018 145 K CA 0.067 56.051 56.287 -0.505 0.000 0.860 145 K CB 1.764 34.159 32.500 -0.175 0.000 1.498 145 K HN 0.784 nan 8.250 nan 0.000 0.390 146 A N 0.485 123.173 122.820 -0.219 0.000 2.606 146 A HA 0.837 5.158 4.320 0.002 0.000 0.293 146 A C -0.072 177.472 177.584 -0.068 0.000 1.082 146 A CA 0.077 52.076 52.037 -0.065 0.000 0.685 146 A CB 0.990 20.059 19.000 0.114 0.000 1.284 146 A HN 1.825 nan 8.150 nan 0.000 0.408 147 G N -0.836 107.959 108.800 -0.009 0.000 2.757 147 G HA2 0.597 4.558 3.960 0.002 0.000 0.638 147 G HA3 0.597 4.558 3.960 0.002 0.000 0.638 147 G C 1.129 176.008 174.900 -0.036 0.000 1.344 147 G CA 0.710 45.797 45.100 -0.021 0.000 0.855 147 G HN 3.184 nan 8.290 nan 0.000 0.537 148 G N -0.954 107.825 108.800 -0.036 0.000 2.710 148 G HA2 0.182 4.143 3.960 0.002 0.000 0.668 148 G HA3 0.182 4.143 3.960 0.002 0.000 0.668 148 G C 0.520 175.407 174.900 -0.021 0.000 1.320 148 G CA 0.540 45.614 45.100 -0.042 0.000 0.860 148 G HN 1.587 nan 8.290 nan 0.000 0.538 149 K N -0.290 120.095 120.400 -0.025 0.000 2.505 149 K HA 0.284 4.606 4.320 0.002 0.000 0.192 149 K C 1.787 178.384 176.600 -0.004 0.000 1.025 149 K CA 1.067 57.346 56.287 -0.012 0.000 1.086 149 K CB -0.262 32.228 32.500 -0.017 0.000 0.840 149 K HN 0.794 nan 8.250 nan 0.000 0.514 150 S N -1.724 113.974 115.700 -0.004 0.000 2.730 150 S HA 0.296 4.768 4.470 0.002 0.000 0.244 150 S C 0.892 175.511 174.600 0.033 0.000 1.022 150 S CA -0.156 58.051 58.200 0.012 0.000 1.014 150 S CB 0.616 63.817 63.200 0.001 0.000 0.963 150 S HN 0.428 nan 8.310 nan 0.000 0.540 151 G N 2.229 111.046 108.800 0.028 0.000 2.550 151 G HA2 -0.270 3.692 3.960 0.002 0.000 0.277 151 G HA3 -0.270 3.692 3.960 0.002 0.000 0.277 151 G C -0.341 174.589 174.900 0.051 0.000 1.190 151 G CA 0.344 45.471 45.100 0.045 0.000 0.971 151 G HN 0.580 nan 8.290 nan 0.000 0.559 152 E N -1.443 118.804 120.200 0.079 0.000 2.561 152 E HA 0.581 4.933 4.350 0.002 0.000 0.254 152 E C -0.837 175.865 176.600 0.171 0.000 1.213 152 E CA -0.276 56.174 56.400 0.083 0.000 0.995 152 E CB 1.678 31.465 29.700 0.145 0.000 1.233 152 E HN 0.677 nan 8.360 nan 0.000 0.556 153 W N 0.144 121.385 121.300 -0.098 0.000 3.953 153 W HA 0.275 4.937 4.660 0.002 0.000 0.286 153 W C -1.397 175.123 176.519 0.002 0.000 1.256 153 W CA -0.404 56.909 57.345 -0.053 0.000 1.244 153 W CB 0.921 30.329 29.460 -0.086 0.000 1.262 153 W HN 0.210 nan 8.180 nan 0.000 0.522 154 R N 2.974 123.130 120.500 -0.573 0.000 2.930 154 R HA 0.605 4.946 4.340 0.002 0.000 0.257 154 R C -0.304 175.395 176.300 -1.002 0.000 1.107 154 R CA -1.154 54.666 56.100 -0.467 0.000 0.999 154 R CB 1.927 32.117 30.300 -0.184 0.000 1.209 154 R HN 0.683 nan 8.270 nan 0.000 0.486 155 R N 0.000 120.180 120.500 -0.534 0.000 2.786 155 R HA 0.000 4.341 4.340 0.002 0.000 0.208 155 R CA 0.000 55.846 56.100 -0.424 0.000 0.921 155 R CB 0.000 30.225 30.300 -0.126 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535