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_B 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 0.000 176.292 176.300 -0.014 0.000 0.893 10 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 10 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 11 P HA 0.377 nan 4.420 nan 0.000 0.272 11 P C -1.361 175.924 177.300 -0.025 0.000 1.223 11 P CA -0.391 62.696 63.100 -0.022 0.000 0.784 11 P CB 0.550 32.236 31.700 -0.023 0.000 0.923 12 R N 1.824 122.306 120.500 -0.031 0.000 2.824 12 R HA 0.232 4.572 4.340 -0.000 0.000 0.267 12 R C -1.894 174.374 176.300 -0.055 0.000 1.035 12 R CA -0.623 55.455 56.100 -0.038 0.000 0.887 12 R CB 0.293 30.579 30.300 -0.024 0.000 1.262 12 R HN 0.537 nan 8.270 nan 0.000 0.487 13 M N 3.629 123.178 119.600 -0.086 0.000 2.143 13 M HA 0.172 4.652 4.480 -0.000 0.000 0.348 13 M C -0.486 175.776 176.300 -0.063 0.000 1.375 13 M CA -0.579 54.621 55.300 -0.166 0.000 1.124 13 M CB 0.806 33.245 32.600 -0.269 0.000 1.669 13 M HN 0.406 nan 8.290 nan 0.000 0.469 14 V N 5.392 125.326 119.914 0.034 0.000 2.486 14 V HA -0.107 4.013 4.120 -0.000 0.000 0.290 14 V C 0.354 176.580 176.094 0.219 0.000 0.991 14 V CA 0.264 62.645 62.300 0.136 0.000 1.142 14 V CB -0.394 31.523 31.823 0.156 0.000 0.926 14 V HN 0.758 nan 8.190 nan 0.000 0.472 15 D N 4.764 125.230 120.400 0.110 0.000 2.472 15 D HA 0.125 4.764 4.640 -0.000 0.000 0.248 15 D C 0.620 176.951 176.300 0.052 0.000 1.174 15 D CA 0.384 54.437 54.000 0.088 0.000 0.883 15 D CB 1.109 41.934 40.800 0.042 0.000 1.149 15 D HN 0.443 nan 8.370 nan 0.000 0.488 16 V N 0.575 120.509 119.914 0.033 0.000 3.276 16 V HA 0.137 4.257 4.120 -0.000 0.000 0.319 16 V C 1.479 177.557 176.094 -0.026 0.000 1.476 16 V CA 0.068 62.346 62.300 -0.037 0.000 1.097 16 V CB -0.099 31.631 31.823 -0.154 0.000 0.988 16 V HN 0.466 nan 8.190 nan 0.000 0.473 17 T N 0.668 115.222 114.554 0.001 0.000 2.737 17 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 17 T C 1.595 176.292 174.700 -0.005 0.000 1.040 17 T CA 2.477 64.578 62.100 0.002 0.000 1.142 17 T CB -0.132 68.742 68.868 0.010 0.000 0.861 17 T HN 0.629 nan 8.240 nan 0.000 0.456 18 E N 2.036 122.232 120.200 -0.007 0.000 2.110 18 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 18 E C 0.628 177.220 176.600 -0.013 0.000 0.988 18 E CA 0.995 57.390 56.400 -0.008 0.000 0.804 18 E CB -0.165 29.530 29.700 -0.007 0.000 0.745 18 E HN 0.625 nan 8.360 nan 0.000 0.458 19 K N 1.639 122.026 120.400 -0.022 0.000 2.202 19 K HA 0.253 4.573 4.320 -0.000 0.000 0.264 19 K C -2.137 174.449 176.600 -0.022 0.000 1.010 19 K CA -1.611 54.661 56.287 -0.026 0.000 0.940 19 K CB 0.172 32.647 32.500 -0.042 0.000 0.983 19 K HN 0.012 nan 8.250 nan 0.000 0.475 20 P HA 0.098 nan 4.420 nan 0.000 0.281 20 P C -1.015 176.280 177.300 -0.008 0.000 1.264 20 P CA -0.524 62.571 63.100 -0.008 0.000 0.824 20 P CB 0.720 32.419 31.700 -0.000 0.000 1.092 21 E N 0.564 120.765 120.200 0.002 0.000 2.003 21 E HA 0.217 4.567 4.350 -0.000 0.000 0.279 21 E C 0.103 176.720 176.600 0.028 0.000 1.132 21 E CA -0.032 56.373 56.400 0.009 0.000 0.888 21 E CB 0.227 29.936 29.700 0.015 0.000 1.056 21 E HN 0.435 nan 8.360 nan 0.000 0.399 22 T N 0.272 114.844 114.554 0.029 0.000 2.912 22 T HA 0.370 4.720 4.350 -0.000 0.000 0.288 22 T C -0.181 174.580 174.700 0.102 0.000 1.030 22 T CA -0.938 61.202 62.100 0.068 0.000 1.020 22 T CB 0.884 69.781 68.868 0.049 0.000 1.056 22 T HN 0.252 nan 8.240 nan 0.000 0.480 23 F N 2.506 122.456 119.950 0.000 0.000 2.602 23 F HA 0.471 4.998 4.527 0.000 0.000 0.367 23 F C 0.271 176.075 175.800 0.006 0.000 1.126 23 F CA -0.298 57.705 58.000 0.005 0.000 1.321 23 F CB 0.389 39.397 39.000 0.013 0.000 1.094 23 F HN 0.519 nan 8.300 nan 0.000 0.594 24 R N 3.771 123.776 120.500 -0.825 0.000 2.621 24 R HA 0.417 4.757 4.340 -0.000 0.000 0.284 24 R C -1.122 174.656 176.300 -0.871 0.000 0.998 24 R CA -0.871 54.803 56.100 -0.710 0.000 0.895 24 R CB 1.598 31.708 30.300 -0.316 0.000 1.195 24 R HN 0.773 nan 8.270 nan 0.000 0.450 25 T N -0.124 114.065 114.554 -0.608 0.000 2.933 25 T HA 0.793 5.142 4.350 -0.000 0.000 0.305 25 T C -1.646 172.987 174.700 -0.112 0.000 1.092 25 T CA -0.443 61.467 62.100 -0.318 0.000 1.008 25 T CB 1.637 70.395 68.868 -0.184 0.000 1.102 25 T HN 0.696 nan 8.240 nan 0.000 0.469 26 A N 2.631 125.434 122.820 -0.029 0.000 2.486 26 A HA 0.802 5.122 4.320 -0.000 0.000 0.300 26 A C -0.630 176.997 177.584 0.072 0.000 1.048 26 A CA -0.716 51.327 52.037 0.010 0.000 0.696 26 A CB 1.956 20.928 19.000 -0.048 0.000 1.278 26 A HN 0.798 nan 8.150 nan 0.000 0.405 27 T N 1.020 115.648 114.554 0.122 0.000 2.928 27 T HA 0.738 5.088 4.350 -0.000 0.000 0.296 27 T C -0.117 174.643 174.700 0.100 0.000 1.000 27 T CA 0.268 62.436 62.100 0.114 0.000 0.989 27 T CB 1.513 70.474 68.868 0.154 0.000 1.005 27 T HN 1.538 nan 8.240 nan 0.000 0.442 28 A N 2.988 125.836 122.820 0.047 0.000 2.443 28 A HA 1.043 5.363 4.320 -0.000 0.000 0.278 28 A C -1.035 176.537 177.584 -0.020 0.000 1.252 28 A CA -0.933 51.120 52.037 0.028 0.000 0.816 28 A CB 1.562 20.563 19.000 0.003 0.000 1.369 28 A HN 0.900 nan 8.150 nan 0.000 0.446 29 E N -1.716 118.445 120.200 -0.065 0.000 2.416 29 E HA 0.695 5.044 4.350 -0.000 0.000 0.280 29 E C -0.915 175.521 176.600 -0.273 0.000 1.055 29 E CA -0.753 55.533 56.400 -0.190 0.000 0.825 29 E CB 1.585 31.134 29.700 -0.252 0.000 1.312 29 E HN 1.494 nan 8.360 nan 0.000 0.452 30 A N 0.962 123.524 122.820 -0.430 0.000 2.566 30 A HA 0.835 5.155 4.320 -0.000 0.000 0.292 30 A C -1.803 175.421 177.584 -0.601 0.000 1.112 30 A CA -0.829 50.985 52.037 -0.371 0.000 0.707 30 A CB 1.051 19.970 19.000 -0.136 0.000 1.302 30 A HN 0.450 nan 8.150 nan 0.000 0.409 31 F N -0.278 119.688 119.950 0.028 0.000 2.576 31 F HA 0.633 5.160 4.527 -0.000 0.000 0.313 31 F C -0.221 175.600 175.800 0.034 0.000 1.078 31 F CA -0.860 57.158 58.000 0.029 0.000 0.921 31 F CB 2.567 41.583 39.000 0.026 0.000 1.232 31 F HN 0.288 nan 8.300 nan 0.000 0.459 32 V N 2.197 122.248 119.914 0.228 0.000 2.407 32 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 32 V C -0.670 175.509 176.094 0.141 0.000 1.018 32 V CA -0.834 61.561 62.300 0.158 0.000 0.842 32 V CB 1.511 33.410 31.823 0.126 0.000 0.996 32 V HN 0.558 nan 8.190 nan 0.000 0.426 33 E N 5.244 125.514 120.200 0.116 0.000 2.180 33 E HA 0.401 4.751 4.350 -0.000 0.000 0.283 33 E C -0.481 176.159 176.600 0.067 0.000 1.061 33 E CA -0.122 56.325 56.400 0.077 0.000 0.861 33 E CB 1.456 31.189 29.700 0.053 0.000 1.056 33 E HN 0.497 nan 8.360 nan 0.000 0.407 34 L N 2.108 123.362 121.223 0.051 0.000 2.399 34 L HA 0.336 4.676 4.340 -0.000 0.000 0.266 34 L C 1.002 177.886 176.870 0.024 0.000 1.114 34 L CA -0.605 54.257 54.840 0.036 0.000 0.804 34 L CB 0.902 42.979 42.059 0.030 0.000 1.146 34 L HN 0.463 nan 8.230 nan 0.000 0.451 35 T N -3.166 111.397 114.554 0.015 0.000 2.929 35 T HA 0.232 4.582 4.350 -0.000 0.000 0.284 35 T C 0.806 175.509 174.700 0.004 0.000 1.014 35 T CA -0.851 61.255 62.100 0.009 0.000 1.051 35 T CB 1.911 70.782 68.868 0.005 0.000 1.028 35 T HN 0.476 nan 8.240 nan 0.000 0.485 36 E N 1.020 121.222 120.200 0.003 0.000 2.147 36 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 36 E C 1.762 178.361 176.600 -0.003 0.000 1.005 36 E CA 1.553 57.953 56.400 0.001 0.000 0.810 36 E CB -0.126 29.574 29.700 0.001 0.000 0.736 36 E HN 0.765 nan 8.360 nan 0.000 0.460 37 E N 0.224 120.421 120.200 -0.005 0.000 2.153 37 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 37 E C 1.780 178.370 176.600 -0.016 0.000 0.988 37 E CA 1.102 57.496 56.400 -0.011 0.000 0.811 37 E CB -0.281 29.412 29.700 -0.013 0.000 0.746 37 E HN 0.289 nan 8.360 nan 0.000 0.466 38 A N 0.421 123.231 122.820 -0.016 0.000 1.855 38 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 38 A C 2.087 179.664 177.584 -0.011 0.000 1.195 38 A CA 0.845 52.870 52.037 -0.021 0.000 0.610 38 A CB -0.658 18.330 19.000 -0.019 0.000 0.837 38 A HN 0.266 nan 8.150 nan 0.000 0.444 39 L N -0.083 121.139 121.223 -0.002 0.000 2.127 39 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 39 L C 2.550 179.420 176.870 -0.000 0.000 1.089 39 L CA 2.308 57.149 54.840 0.003 0.000 0.757 39 L CB -0.487 41.576 42.059 0.007 0.000 0.899 39 L HN 0.357 nan 8.230 nan 0.000 0.434 40 S N -1.284 114.414 115.700 -0.003 0.000 2.371 40 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 40 S C 2.115 176.711 174.600 -0.006 0.000 1.029 40 S CA 0.962 59.160 58.200 -0.004 0.000 0.978 40 S CB -0.279 62.918 63.200 -0.005 0.000 0.833 40 S HN 0.625 nan 8.310 nan 0.000 0.466 41 A N 1.799 124.613 122.820 -0.010 0.000 1.845 41 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 41 A C 2.128 179.706 177.584 -0.010 0.000 1.195 41 A CA 1.689 53.718 52.037 -0.013 0.000 0.616 41 A CB -1.176 17.811 19.000 -0.021 0.000 0.832 41 A HN 0.555 nan 8.150 nan 0.000 0.443 42 L N 0.301 121.519 121.223 -0.009 0.000 2.021 42 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 42 L C 2.125 178.995 176.870 -0.001 0.000 1.074 42 L CA 2.679 57.516 54.840 -0.004 0.000 0.760 42 L CB -0.770 41.289 42.059 0.000 0.000 0.889 42 L HN 0.565 nan 8.230 nan 0.000 0.433 43 E N -0.957 119.244 120.200 0.000 0.000 2.204 43 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 43 E C 1.647 178.248 176.600 0.000 0.000 0.989 43 E CA 0.808 57.209 56.400 0.002 0.000 0.824 43 E CB 0.027 29.728 29.700 0.003 0.000 0.756 43 E HN 0.286 nan 8.360 nan 0.000 0.477 44 K N -0.780 119.619 120.400 -0.002 0.000 2.487 44 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 44 K C 0.786 177.385 176.600 -0.002 0.000 1.027 44 K CA 0.638 56.924 56.287 -0.002 0.000 1.054 44 K CB 0.630 33.128 32.500 -0.004 0.000 0.824 44 K HN 0.243 nan 8.250 nan 0.000 0.510 45 G N -1.527 107.272 108.800 -0.002 0.000 2.192 45 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.193 45 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.193 45 G C 0.425 175.323 174.900 -0.004 0.000 0.999 45 G CA -0.144 44.955 45.100 -0.002 0.000 0.659 45 G HN 0.705 nan 8.290 nan 0.000 0.503 46 G N -2.187 106.609 108.800 -0.006 0.000 2.353 46 G HA2 0.348 4.308 3.960 -0.000 0.000 0.615 46 G HA3 0.348 4.308 3.960 -0.000 0.000 0.615 46 G C 0.602 175.494 174.900 -0.014 0.000 1.280 46 G CA 0.747 45.840 45.100 -0.010 0.000 1.000 46 G HN 1.720 nan 8.290 nan 0.000 0.516 47 V N -2.144 117.758 119.914 -0.020 0.000 3.577 47 V HA 0.589 4.709 4.120 -0.000 0.000 0.294 47 V C 1.646 177.730 176.094 -0.017 0.000 1.317 47 V CA 1.419 63.706 62.300 -0.022 0.000 1.169 47 V CB -0.223 31.580 31.823 -0.034 0.000 1.011 47 V HN 2.967 nan 8.190 nan 0.000 0.426 48 G N 0.864 109.656 108.800 -0.013 0.000 2.154 48 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.186 48 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.186 48 G C 0.436 175.331 174.900 -0.008 0.000 1.000 48 G CA 0.203 45.297 45.100 -0.009 0.000 0.664 48 G HN 0.547 nan 8.290 nan 0.000 0.513 49 K N 0.007 120.402 120.400 -0.009 0.000 2.374 49 K HA 0.527 4.847 4.320 -0.000 0.000 0.202 49 K C 1.017 177.615 176.600 -0.003 0.000 1.040 49 K CA 0.447 56.730 56.287 -0.006 0.000 1.085 49 K CB 1.379 33.875 32.500 -0.007 0.000 0.873 49 K HN 1.393 nan 8.250 nan 0.000 0.539 50 G N 1.560 110.358 108.800 -0.004 0.000 2.406 50 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.680 50 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.680 50 G C -1.721 173.178 174.900 -0.001 0.000 1.338 50 G CA -1.050 44.049 45.100 -0.001 0.000 0.941 50 G HN 0.092 nan 8.290 nan 0.000 0.633 51 D N 0.905 121.305 120.400 0.001 0.000 2.502 51 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 51 D C -0.642 175.660 176.300 0.003 0.000 1.188 51 D CA -0.880 53.121 54.000 0.002 0.000 0.890 51 D CB 1.281 42.083 40.800 0.003 0.000 1.140 51 D HN 0.026 nan 8.370 nan 0.000 0.505 52 P HA -0.081 nan 4.420 nan 0.000 0.217 52 P C 1.608 178.914 177.300 0.010 0.000 1.150 52 P CA 0.791 63.893 63.100 0.005 0.000 0.832 52 P CB 0.266 31.967 31.700 0.001 0.000 0.787 53 L N -1.511 119.718 121.223 0.009 0.000 2.095 53 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 53 L C 2.304 179.178 176.870 0.008 0.000 1.080 53 L CA 1.106 55.952 54.840 0.010 0.000 0.759 53 L CB -1.109 40.956 42.059 0.011 0.000 0.914 53 L HN -0.140 nan 8.230 nan 0.000 0.439 54 V N -0.209 119.709 119.914 0.007 0.000 2.343 54 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 54 V C 2.457 178.555 176.094 0.007 0.000 1.051 54 V CA 1.463 63.767 62.300 0.006 0.000 1.036 54 V CB -0.239 31.587 31.823 0.005 0.000 0.654 54 V HN 0.211 nan 8.190 nan 0.000 0.451 55 V N 0.157 120.076 119.914 0.008 0.000 2.453 55 V HA -0.160 3.959 4.120 -0.000 0.000 0.247 55 V C 2.671 178.771 176.094 0.011 0.000 1.048 55 V CA 1.669 63.974 62.300 0.009 0.000 1.049 55 V CB -1.090 30.739 31.823 0.009 0.000 0.672 55 V HN 0.535 nan 8.190 nan 0.000 0.457 56 A N -0.574 122.253 122.820 0.012 0.000 1.877 56 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 56 A C 2.272 179.860 177.584 0.007 0.000 1.186 56 A CA 1.994 54.039 52.037 0.014 0.000 0.620 56 A CB -0.594 18.416 19.000 0.016 0.000 0.822 56 A HN 0.488 nan 8.150 nan 0.000 0.443 57 Q N -0.250 119.553 119.800 0.005 0.000 2.061 57 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 57 Q C 2.109 178.110 176.000 0.003 0.000 0.984 57 Q CA 1.750 57.554 55.803 0.002 0.000 0.846 57 Q CB -0.277 28.463 28.738 0.002 0.000 0.902 57 Q HN 0.700 nan 8.270 nan 0.000 0.421 58 L N -0.013 121.212 121.223 0.005 0.000 2.093 58 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 58 L C 2.516 179.389 176.870 0.005 0.000 1.085 58 L CA 0.956 55.799 54.840 0.005 0.000 0.755 58 L CB -0.493 41.569 42.059 0.005 0.000 0.904 58 L HN 0.170 nan 8.230 nan 0.000 0.435 59 A N 0.024 122.847 122.820 0.006 0.000 1.969 59 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 59 A C 2.359 179.945 177.584 0.003 0.000 1.169 59 A CA 1.564 53.605 52.037 0.006 0.000 0.635 59 A CB -1.043 17.963 19.000 0.010 0.000 0.810 59 A HN 0.442 nan 8.150 nan 0.000 0.445 60 G N 0.145 108.946 108.800 0.002 0.000 2.402 60 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 60 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 60 G C 1.504 176.403 174.900 -0.002 0.000 1.162 60 G CA 1.058 46.156 45.100 -0.003 0.000 0.777 60 G HN 0.472 nan 8.290 nan 0.000 0.539 61 I N 0.324 120.894 120.570 0.001 0.000 2.226 61 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 61 I C 2.678 178.796 176.117 0.002 0.000 1.100 61 I CA 0.680 61.981 61.300 0.002 0.000 1.374 61 I CB -0.181 37.821 38.000 0.004 0.000 1.057 61 I HN 0.114 nan 8.210 nan 0.000 0.413 62 L N 0.384 121.608 121.223 0.002 0.000 2.093 62 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 62 L C 2.803 179.674 176.870 0.000 0.000 1.085 62 L CA 1.156 55.998 54.840 0.002 0.000 0.755 62 L CB -0.561 41.500 42.059 0.003 0.000 0.904 62 L HN 0.238 nan 8.230 nan 0.000 0.435 63 A N -0.124 122.695 122.820 -0.001 0.000 1.930 63 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 63 A C 2.517 180.098 177.584 -0.005 0.000 1.175 63 A CA 1.530 53.565 52.037 -0.004 0.000 0.627 63 A CB -0.599 18.398 19.000 -0.005 0.000 0.815 63 A HN 0.396 nan 8.150 nan 0.000 0.443 64 A N -0.083 122.734 122.820 -0.004 0.000 1.902 64 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 64 A C 2.090 179.673 177.584 -0.003 0.000 1.181 64 A CA 1.757 53.791 52.037 -0.005 0.000 0.623 64 A CB -0.401 18.597 19.000 -0.003 0.000 0.818 64 A HN 0.509 nan 8.150 nan 0.000 0.443 65 K N -0.478 119.922 120.400 -0.000 0.000 2.283 65 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 65 K C 1.251 177.850 176.600 -0.001 0.000 1.048 65 K CA 1.150 57.438 56.287 0.001 0.000 0.948 65 K CB -0.047 32.455 32.500 0.003 0.000 0.742 65 K HN 0.416 nan 8.250 nan 0.000 0.458 66 K N -0.073 120.326 120.400 -0.003 0.000 2.374 66 K HA 0.078 4.397 4.320 -0.000 0.000 0.196 66 K C 1.434 178.030 176.600 -0.008 0.000 1.023 66 K CA 0.138 56.422 56.287 -0.005 0.000 1.103 66 K CB 0.521 33.019 32.500 -0.004 0.000 0.848 66 K HN 0.003 nan 8.250 nan 0.000 0.528 67 T N 1.740 116.289 114.554 -0.008 0.000 2.620 67 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 67 T C 2.031 176.723 174.700 -0.013 0.000 1.044 67 T CA 1.955 64.049 62.100 -0.011 0.000 1.161 67 T CB -0.278 68.584 68.868 -0.011 0.000 0.862 67 T HN 0.372 nan 8.240 nan 0.000 0.438 68 A N 0.956 123.769 122.820 -0.011 0.000 2.125 68 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 68 A C 1.933 179.504 177.584 -0.022 0.000 1.156 68 A CA 1.804 53.831 52.037 -0.016 0.000 0.671 68 A CB -0.544 18.450 19.000 -0.010 0.000 0.794 68 A HN 0.539 nan 8.150 nan 0.000 0.459 69 D N -1.432 118.958 120.400 -0.017 0.000 2.339 69 D HA 0.173 4.813 4.640 -0.000 0.000 0.217 69 D C 1.328 177.617 176.300 -0.018 0.000 1.050 69 D CA 0.339 54.329 54.000 -0.017 0.000 0.856 69 D CB 0.045 40.838 40.800 -0.012 0.000 0.922 69 D HN 0.434 nan 8.370 nan 0.000 0.518 70 L N -0.513 120.698 121.223 -0.019 0.000 2.624 70 L HA 0.266 4.606 4.340 -0.000 0.000 0.222 70 L C 0.119 176.975 176.870 -0.023 0.000 1.046 70 L CA -0.081 54.748 54.840 -0.019 0.000 0.872 70 L CB 0.603 42.652 42.059 -0.017 0.000 1.190 70 L HN -0.044 nan 8.230 nan 0.000 0.487 71 I N 1.577 122.132 120.570 -0.025 0.000 2.287 71 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 71 I C -1.488 174.606 176.117 -0.037 0.000 1.069 71 I CA -2.352 58.931 61.300 -0.029 0.000 1.237 71 I CB 0.405 38.388 38.000 -0.028 0.000 1.418 71 I HN -0.196 nan 8.210 nan 0.000 0.481 72 P HA -0.181 nan 4.420 nan 0.000 0.216 72 P C 1.491 178.752 177.300 -0.066 0.000 1.167 72 P CA 1.674 64.746 63.100 -0.046 0.000 0.914 72 P CB 0.269 31.945 31.700 -0.039 0.000 0.793 73 L N -2.532 118.648 121.223 -0.071 0.000 2.592 73 L HA 0.114 4.454 4.340 -0.000 0.000 0.227 73 L C 1.064 177.845 176.870 -0.149 0.000 1.127 73 L CA -0.464 54.312 54.840 -0.106 0.000 0.884 73 L CB -0.684 41.329 42.059 -0.077 0.000 1.065 73 L HN 0.039 nan 8.230 nan 0.000 0.457 74 C N 0.922 120.163 119.300 -0.098 0.000 2.653 74 C HA 0.091 4.551 4.460 -0.000 0.000 0.421 74 C C 0.853 175.777 174.990 -0.109 0.000 1.334 74 C CA -0.281 58.700 59.018 -0.061 0.000 1.885 74 C CB -0.546 27.178 27.740 -0.027 0.000 2.645 74 C HN 0.346 nan 8.230 nan 0.000 0.601 75 H N 4.849 123.902 119.070 -0.029 0.000 2.722 75 H HA 0.285 4.841 4.556 -0.000 0.000 0.328 75 H C -2.030 173.285 175.328 -0.022 0.000 1.067 75 H CA -0.455 55.578 56.048 -0.025 0.000 1.447 75 H CB 0.225 29.971 29.762 -0.027 0.000 1.469 75 H HN 0.530 nan 8.280 nan 0.000 0.544 76 P HA 0.094 nan 4.420 nan 0.000 0.271 76 P C -0.623 176.710 177.300 0.055 0.000 1.226 76 P CA 0.232 63.356 63.100 0.040 0.000 0.765 76 P CB 0.613 32.325 31.700 0.020 0.000 0.835 77 L N 4.372 125.616 121.223 0.034 0.000 2.359 77 L HA 0.619 4.959 4.340 -0.000 0.000 0.256 77 L C -2.310 174.570 176.870 0.016 0.000 1.026 77 L CA -2.111 52.743 54.840 0.024 0.000 0.828 77 L CB 2.326 44.394 42.059 0.015 0.000 1.406 77 L HN 0.224 nan 8.230 nan 0.000 0.413 78 P HA 0.381 nan 4.420 nan 0.000 0.300 78 P C -1.024 176.286 177.300 0.016 0.000 1.356 78 P CA -0.386 62.723 63.100 0.016 0.000 0.823 78 P CB 1.092 32.803 31.700 0.018 0.000 0.934 79 L N 2.415 123.647 121.223 0.015 0.000 2.416 79 L HA 0.154 4.493 4.340 -0.000 0.000 0.272 79 L C 1.590 178.477 176.870 0.028 0.000 1.161 79 L CA 0.198 55.048 54.840 0.017 0.000 0.845 79 L CB 0.521 42.588 42.059 0.013 0.000 1.119 79 L HN 0.422 nan 8.230 nan 0.000 0.464 80 T N 0.831 115.409 114.554 0.041 0.000 2.985 80 T HA 0.295 4.645 4.350 -0.000 0.000 0.254 80 T C 0.236 174.970 174.700 0.057 0.000 1.021 80 T CA 0.280 62.412 62.100 0.054 0.000 0.957 80 T CB 0.336 69.252 68.868 0.081 0.000 1.047 80 T HN 0.831 nan 8.240 nan 0.000 0.511 81 G N 0.164 108.997 108.800 0.054 0.000 2.691 81 G HA2 0.528 4.488 3.960 -0.000 0.000 0.298 81 G HA3 0.528 4.488 3.960 -0.000 0.000 0.298 81 G C -2.094 172.830 174.900 0.040 0.000 1.471 81 G CA -0.333 44.798 45.100 0.051 0.000 0.912 81 G HN 0.113 nan 8.290 nan 0.000 0.553 82 V N 1.750 121.682 119.914 0.031 0.000 2.655 82 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 82 V C -1.093 175.013 176.094 0.020 0.000 1.082 82 V CA -0.924 61.390 62.300 0.022 0.000 0.899 82 V CB 1.877 33.708 31.823 0.014 0.000 1.014 82 V HN 0.758 nan 8.190 nan 0.000 0.429 83 E N 3.054 123.265 120.200 0.019 0.000 2.238 83 E HA 0.781 5.131 4.350 -0.000 0.000 0.267 83 E C -1.407 175.197 176.600 0.007 0.000 0.887 83 E CA -0.613 55.795 56.400 0.014 0.000 0.769 83 E CB 3.081 32.792 29.700 0.018 0.000 1.187 83 E HN 0.383 nan 8.360 nan 0.000 0.416 84 V N 2.402 122.317 119.914 0.003 0.000 2.668 84 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 84 V C -0.326 175.764 176.094 -0.006 0.000 1.071 84 V CA -0.758 61.539 62.300 -0.004 0.000 0.894 84 V CB 2.344 34.164 31.823 -0.005 0.000 1.008 84 V HN 0.473 nan 8.190 nan 0.000 0.425 85 R N 2.994 123.487 120.500 -0.012 0.000 2.494 85 R HA 0.838 5.178 4.340 -0.000 0.000 0.305 85 R C -1.760 174.530 176.300 -0.016 0.000 0.959 85 R CA -0.443 55.650 56.100 -0.010 0.000 0.864 85 R CB 2.074 32.369 30.300 -0.008 0.000 1.159 85 R HN 0.532 nan 8.270 nan 0.000 0.446 86 V N 4.922 124.832 119.914 -0.007 0.000 2.380 86 V HA 0.274 4.393 4.120 -0.000 0.000 0.286 86 V C -0.652 175.445 176.094 0.006 0.000 1.015 86 V CA -0.694 61.603 62.300 -0.005 0.000 0.834 86 V CB 1.301 33.124 31.823 -0.000 0.000 1.009 86 V HN 0.856 nan 8.190 nan 0.000 0.428 87 E N 5.214 125.421 120.200 0.011 0.000 2.266 87 E HA 0.647 4.997 4.350 -0.000 0.000 0.268 87 E C -1.341 175.280 176.600 0.035 0.000 0.879 87 E CA -0.902 55.511 56.400 0.022 0.000 0.762 87 E CB 3.016 32.730 29.700 0.023 0.000 1.199 87 E HN 0.501 nan 8.360 nan 0.000 0.422 88 L N 3.947 125.190 121.223 0.032 0.000 2.326 88 L HA 0.338 4.678 4.340 -0.000 0.000 0.278 88 L C -0.918 175.976 176.870 0.041 0.000 1.092 88 L CA -0.770 54.092 54.840 0.037 0.000 0.810 88 L CB 0.602 42.677 42.059 0.027 0.000 1.153 88 L HN 0.712 nan 8.230 nan 0.000 0.439 89 L N 5.970 127.223 121.223 0.049 0.000 2.502 89 L HA 0.263 4.603 4.340 -0.000 0.000 0.247 89 L C 1.078 177.969 176.870 0.034 0.000 1.180 89 L CA -0.467 54.401 54.840 0.046 0.000 0.956 89 L CB 1.036 43.134 42.059 0.065 0.000 1.282 89 L HN 0.713 nan 8.230 nan 0.000 0.470 90 K N 1.487 121.902 120.400 0.025 0.000 2.032 90 K HA -0.272 4.047 4.320 -0.000 0.000 0.218 90 K C 2.121 178.730 176.600 0.015 0.000 1.054 90 K CA 2.106 58.404 56.287 0.018 0.000 0.941 90 K CB -0.149 32.360 32.500 0.014 0.000 0.720 90 K HN 0.663 nan 8.250 nan 0.000 0.449 91 A N 1.484 124.312 122.820 0.013 0.000 1.986 91 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 91 A C 1.698 179.286 177.584 0.006 0.000 1.171 91 A CA 1.773 53.816 52.037 0.009 0.000 0.640 91 A CB -0.373 18.632 19.000 0.008 0.000 0.811 91 A HN 0.396 nan 8.150 nan 0.000 0.451 92 E N -0.773 119.433 120.200 0.011 0.000 2.474 92 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 92 E C -0.479 176.126 176.600 0.008 0.000 1.041 92 E CA -0.037 56.366 56.400 0.004 0.000 0.874 92 E CB 0.022 29.725 29.700 0.005 0.000 0.914 92 E HN 0.547 nan 8.360 nan 0.000 0.498 93 K N 1.028 121.438 120.400 0.017 0.000 3.257 93 K HA -0.222 4.098 4.320 -0.000 0.000 0.270 93 K C -0.214 176.407 176.600 0.034 0.000 0.984 93 K CA 0.488 56.788 56.287 0.021 0.000 0.739 93 K CB -1.112 31.396 32.500 0.013 0.000 1.351 93 K HN 0.099 nan 8.250 nan 0.000 0.463 94 R N -0.203 120.328 120.500 0.051 0.000 2.808 94 R HA 0.573 4.913 4.340 -0.000 0.000 0.272 94 R C -1.130 175.234 176.300 0.107 0.000 0.995 94 R CA -0.924 55.230 56.100 0.090 0.000 0.917 94 R CB 2.365 32.727 30.300 0.103 0.000 1.217 94 R HN -0.009 nan 8.270 nan 0.000 0.471 95 V N 2.879 122.876 119.914 0.140 0.000 2.407 95 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 95 V C -0.205 175.968 176.094 0.132 0.000 1.018 95 V CA -0.712 61.652 62.300 0.106 0.000 0.842 95 V CB 1.591 33.459 31.823 0.076 0.000 0.996 95 V HN 0.533 nan 8.190 nan 0.000 0.426 96 R N 4.662 125.219 120.500 0.095 0.000 2.346 96 R HA 0.701 5.041 4.340 -0.000 0.000 0.311 96 R C -1.315 174.936 176.300 -0.081 0.000 0.983 96 R CA -0.486 55.618 56.100 0.008 0.000 0.880 96 R CB 1.427 31.781 30.300 0.091 0.000 1.100 96 R HN 0.650 nan 8.270 nan 0.000 0.453 97 I N 2.776 123.225 120.570 -0.200 0.000 2.498 97 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 97 I C -0.476 175.542 176.117 -0.164 0.000 1.032 97 I CA -0.517 60.699 61.300 -0.140 0.000 1.073 97 I CB 2.334 40.268 38.000 -0.110 0.000 1.251 97 I HN 0.428 nan 8.210 nan 0.000 0.426 98 E N 4.242 124.386 120.200 -0.092 0.000 2.293 98 E HA 0.821 5.171 4.350 -0.000 0.000 0.270 98 E C -1.324 175.255 176.600 -0.035 0.000 0.879 98 E CA -0.898 55.462 56.400 -0.067 0.000 0.756 98 E CB 2.783 32.456 29.700 -0.045 0.000 1.208 98 E HN 0.666 nan 8.360 nan 0.000 0.428 99 A N 1.889 124.697 122.820 -0.021 0.000 2.455 99 A HA 0.691 5.011 4.320 -0.000 0.000 0.300 99 A C -0.947 176.644 177.584 0.012 0.000 1.040 99 A CA -0.589 51.445 52.037 -0.006 0.000 0.697 99 A CB 1.959 20.952 19.000 -0.012 0.000 1.265 99 A HN 0.423 nan 8.150 nan 0.000 0.407 100 T N 1.530 116.095 114.554 0.019 0.000 2.841 100 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 100 T C -0.848 173.870 174.700 0.030 0.000 0.991 100 T CA -0.331 61.790 62.100 0.036 0.000 0.966 100 T CB 1.342 70.239 68.868 0.047 0.000 0.962 100 T HN 0.601 nan 8.240 nan 0.000 0.438 101 V N 4.075 124.002 119.914 0.022 0.000 2.604 101 V HA 0.591 4.711 4.120 -0.000 0.000 0.305 101 V C -0.318 175.775 176.094 -0.003 0.000 1.043 101 V CA -0.907 61.399 62.300 0.010 0.000 0.888 101 V CB 2.085 33.903 31.823 -0.008 0.000 0.995 101 V HN 0.743 nan 8.190 nan 0.000 0.429 102 K N 1.637 122.048 120.400 0.019 0.000 2.395 102 K HA 0.889 5.209 4.320 -0.000 0.000 0.247 102 K C -0.657 175.953 176.600 0.017 0.000 0.973 102 K CA -0.680 55.614 56.287 0.012 0.000 0.828 102 K CB 2.486 35.106 32.500 0.200 0.000 1.272 102 K HN 0.749 nan 8.250 nan 0.000 0.439 103 T N -0.113 114.436 114.554 -0.008 0.000 2.658 103 T HA 0.296 4.646 4.350 -0.000 0.000 0.306 103 T C -1.964 172.772 174.700 0.060 0.000 1.544 103 T CA -0.788 61.328 62.100 0.026 0.000 0.991 103 T CB 1.198 70.051 68.868 -0.024 0.000 1.774 103 T HN 0.430 nan 8.240 nan 0.000 0.479 104 K N 1.122 121.554 120.400 0.053 0.000 2.690 104 K HA 0.725 5.045 4.320 -0.000 0.000 0.243 104 K C -0.973 175.639 176.600 0.020 0.000 0.982 104 K CA -0.592 55.735 56.287 0.067 0.000 0.955 104 K CB 1.344 33.898 32.500 0.090 0.000 1.185 104 K HN 0.843 nan 8.250 nan 0.000 0.467 105 A N 1.804 124.619 122.820 -0.009 0.000 2.457 105 A HA 0.333 4.653 4.320 -0.000 0.000 0.305 105 A C -0.671 176.880 177.584 -0.055 0.000 1.110 105 A CA -0.593 51.428 52.037 -0.027 0.000 0.616 105 A CB 0.523 19.502 19.000 -0.035 0.000 1.371 105 A HN 0.449 nan 8.150 nan 0.000 0.525 106 E N 0.182 120.334 120.200 -0.080 0.000 2.502 106 E HA 0.258 4.607 4.350 -0.000 0.000 0.194 106 E C 0.026 176.529 176.600 -0.162 0.000 1.062 106 E CA 1.130 57.464 56.400 -0.110 0.000 0.867 106 E CB 0.334 29.965 29.700 -0.115 0.000 0.888 106 E HN 0.465 nan 8.360 nan 0.000 0.510 107 T N -0.806 113.649 114.554 -0.165 0.000 2.883 107 T HA 0.590 4.940 4.350 -0.000 0.000 0.301 107 T C 0.049 174.670 174.700 -0.132 0.000 1.158 107 T CA -0.548 61.443 62.100 -0.182 0.000 1.007 107 T CB 1.773 70.473 68.868 -0.279 0.000 1.186 107 T HN 0.125 nan 8.240 nan 0.000 0.499 108 G N 0.043 108.768 108.800 -0.125 0.000 2.599 108 G HA2 0.466 4.426 3.960 -0.000 0.000 0.264 108 G HA3 0.466 4.426 3.960 -0.000 0.000 0.264 108 G C 0.618 175.458 174.900 -0.099 0.000 1.200 108 G CA -0.331 44.694 45.100 -0.124 0.000 0.896 108 G HN 0.894 nan 8.290 nan 0.000 0.536 109 V N -1.762 118.088 119.914 -0.106 0.000 2.940 109 V HA 0.317 4.437 4.120 -0.000 0.000 0.366 109 V C 0.991 177.042 176.094 -0.071 0.000 1.353 109 V CA -0.170 62.084 62.300 -0.077 0.000 1.232 109 V CB -0.046 31.732 31.823 -0.074 0.000 1.278 109 V HN 0.560 nan 8.190 nan 0.000 0.546 110 E N 0.433 120.580 120.200 -0.089 0.000 2.110 110 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 110 E C 1.944 178.504 176.600 -0.068 0.000 0.988 110 E CA 1.521 57.865 56.400 -0.093 0.000 0.804 110 E CB -0.265 29.350 29.700 -0.142 0.000 0.745 110 E HN 0.435 nan 8.360 nan 0.000 0.458 111 M N 0.423 119.989 119.600 -0.057 0.000 2.099 111 M HA -0.109 4.370 4.480 -0.000 0.000 0.262 111 M C 1.940 178.221 176.300 -0.032 0.000 1.067 111 M CA 1.500 56.775 55.300 -0.042 0.000 1.124 111 M CB -0.866 31.716 32.600 -0.031 0.000 1.353 111 M HN -0.013 nan 8.290 nan 0.000 0.410 112 E N 0.647 120.830 120.200 -0.028 0.000 2.070 112 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 112 E C 2.097 178.685 176.600 -0.019 0.000 1.004 112 E CA 1.959 58.347 56.400 -0.020 0.000 0.805 112 E CB -0.526 29.163 29.700 -0.018 0.000 0.744 112 E HN 0.525 nan 8.360 nan 0.000 0.451 113 A N 0.329 123.136 122.820 -0.022 0.000 1.873 113 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 113 A C 2.113 179.685 177.584 -0.021 0.000 1.186 113 A CA 1.542 53.569 52.037 -0.016 0.000 0.616 113 A CB -0.348 18.647 19.000 -0.009 0.000 0.823 113 A HN 0.126 nan 8.150 nan 0.000 0.442 114 M N -0.262 119.322 119.600 -0.027 0.000 2.117 114 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 114 M C 2.180 178.464 176.300 -0.026 0.000 1.065 114 M CA 2.006 57.289 55.300 -0.028 0.000 1.114 114 M CB -1.832 30.747 32.600 -0.035 0.000 1.361 114 M HN 0.446 nan 8.290 nan 0.000 0.408 115 T N 1.000 115.539 114.554 -0.024 0.000 2.777 115 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 115 T C 1.904 176.594 174.700 -0.018 0.000 1.040 115 T CA 1.477 63.565 62.100 -0.021 0.000 1.141 115 T CB -0.279 68.578 68.868 -0.019 0.000 0.868 115 T HN 0.477 nan 8.240 nan 0.000 0.444 116 A N 0.583 123.393 122.820 -0.017 0.000 1.908 116 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 116 A C 2.700 180.273 177.584 -0.020 0.000 1.181 116 A CA 1.585 53.614 52.037 -0.015 0.000 0.627 116 A CB -1.320 17.673 19.000 -0.012 0.000 0.818 116 A HN 0.622 nan 8.150 nan 0.000 0.445 117 C N -1.307 117.976 119.300 -0.028 0.000 2.462 117 C HA 0.118 4.578 4.460 -0.000 0.000 0.278 117 C C 3.335 178.305 174.990 -0.033 0.000 1.253 117 C CA 0.683 59.675 59.018 -0.042 0.000 1.713 117 C CB -1.347 26.357 27.740 -0.060 0.000 2.049 117 C HN 0.715 nan 8.230 nan 0.000 0.477 118 A N 0.524 123.328 122.820 -0.027 0.000 1.859 118 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 118 A C 2.273 179.850 177.584 -0.013 0.000 1.198 118 A CA 2.623 54.648 52.037 -0.020 0.000 0.629 118 A CB -1.079 17.909 19.000 -0.020 0.000 0.830 118 A HN 0.363 nan 8.150 nan 0.000 0.446 119 V N -0.179 119.729 119.914 -0.011 0.000 2.490 119 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 119 V C 3.015 179.112 176.094 0.006 0.000 1.061 119 V CA 1.943 64.241 62.300 -0.003 0.000 1.064 119 V CB -1.304 30.517 31.823 -0.004 0.000 0.670 119 V HN 0.666 nan 8.190 nan 0.000 0.461 120 A N 0.121 122.941 122.820 0.000 0.000 1.877 120 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 120 A C 2.473 180.068 177.584 0.018 0.000 1.186 120 A CA 2.097 54.137 52.037 0.005 0.000 0.620 120 A CB -0.856 18.140 19.000 -0.007 0.000 0.822 120 A HN 0.568 nan 8.150 nan 0.000 0.443 121 A N -0.193 122.635 122.820 0.013 0.000 1.883 121 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 121 A C 2.153 179.777 177.584 0.067 0.000 1.186 121 A CA 1.637 53.695 52.037 0.035 0.000 0.624 121 A CB -0.715 18.297 19.000 0.020 0.000 0.822 121 A HN 0.489 nan 8.150 nan 0.000 0.444 122 L N -0.736 120.513 121.223 0.043 0.000 2.191 122 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 122 L C 2.599 179.537 176.870 0.114 0.000 1.103 122 L CA 1.612 56.486 54.840 0.058 0.000 0.769 122 L CB -0.609 41.456 42.059 0.011 0.000 0.908 122 L HN 0.374 nan 8.230 nan 0.000 0.438 123 T N -1.166 113.435 114.554 0.077 0.000 2.896 123 T HA -0.074 4.275 4.350 -0.000 0.000 0.263 123 T C 2.010 176.754 174.700 0.074 0.000 1.050 123 T CA 0.732 62.874 62.100 0.069 0.000 1.140 123 T CB 0.067 68.958 68.868 0.039 0.000 0.877 123 T HN 0.034 nan 8.240 nan 0.000 0.457 124 V N 0.768 120.729 119.914 0.079 0.000 2.343 124 V HA -0.182 3.937 4.120 -0.000 0.000 0.247 124 V C 2.001 178.145 176.094 0.082 0.000 1.051 124 V CA 1.623 63.963 62.300 0.067 0.000 1.036 124 V CB -0.675 31.190 31.823 0.070 0.000 0.654 124 V HN 0.520 nan 8.190 nan 0.000 0.451 125 Y N 1.416 121.723 120.300 0.012 0.000 2.128 125 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 125 Y C 2.379 178.284 175.900 0.009 0.000 1.154 125 Y CA 2.330 60.438 58.100 0.012 0.000 1.149 125 Y CB -0.358 38.110 38.460 0.013 0.000 0.976 125 Y HN 0.441 nan 8.280 nan 0.000 0.505 126 D N -0.662 119.831 120.400 0.156 0.000 2.144 126 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 126 D C 1.783 178.070 176.300 -0.023 0.000 0.984 126 D CA 1.662 55.704 54.000 0.069 0.000 0.834 126 D CB -0.067 40.791 40.800 0.096 0.000 0.955 126 D HN 0.271 nan 8.370 nan 0.000 0.465 127 M N -0.370 119.221 119.600 -0.016 0.000 2.619 127 M HA 0.101 4.581 4.480 -0.000 0.000 0.251 127 M C 1.324 177.589 176.300 -0.059 0.000 1.106 127 M CA 0.643 55.927 55.300 -0.027 0.000 1.086 127 M CB 0.005 32.600 32.600 -0.007 0.000 1.465 127 M HN 0.224 nan 8.290 nan 0.000 0.506 128 L N -0.485 120.672 121.223 -0.110 0.000 2.840 128 L HA 0.051 4.391 4.340 -0.000 0.000 0.249 128 L C 2.039 178.782 176.870 -0.211 0.000 1.119 128 L CA 0.031 54.793 54.840 -0.130 0.000 0.930 128 L CB -0.049 41.950 42.059 -0.100 0.000 1.295 128 L HN 0.256 nan 8.230 nan 0.000 0.534 129 K N 1.393 121.572 120.400 -0.368 0.000 2.286 129 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 129 K C 1.730 178.205 176.600 -0.209 0.000 1.045 129 K CA 1.466 57.482 56.287 -0.451 0.000 0.935 129 K CB -0.292 31.798 32.500 -0.683 0.000 0.737 129 K HN 0.191 nan 8.250 nan 0.000 0.460 130 A N 0.999 123.736 122.820 -0.138 0.000 2.121 130 A HA 0.106 4.425 4.320 -0.000 0.000 0.218 130 A C 2.266 179.810 177.584 -0.067 0.000 1.154 130 A CA 1.302 53.292 52.037 -0.078 0.000 0.679 130 A CB -0.412 18.555 19.000 -0.055 0.000 0.795 130 A HN 0.530 nan 8.150 nan 0.000 0.458 131 A N -1.913 120.859 122.820 -0.080 0.000 2.063 131 A HA 0.519 4.839 4.320 -0.000 0.000 0.211 131 A C 0.749 178.299 177.584 -0.057 0.000 1.177 131 A CA 0.879 52.881 52.037 -0.058 0.000 0.759 131 A CB 0.256 19.226 19.000 -0.051 0.000 0.857 131 A HN 0.368 nan 8.150 nan 0.000 0.468 132 S N -1.370 114.278 115.700 -0.086 0.000 2.570 132 S HA 0.288 4.758 4.470 -0.000 0.000 0.286 132 S C -0.418 174.119 174.600 -0.106 0.000 1.143 132 S CA -0.661 57.499 58.200 -0.067 0.000 0.921 132 S CB 1.494 64.669 63.200 -0.041 0.000 1.108 132 S HN 0.345 nan 8.310 nan 0.000 0.456 133 K N 0.885 121.261 120.400 -0.040 0.000 2.374 133 K HA 0.189 4.509 4.320 -0.000 0.000 0.196 133 K C 1.551 178.227 176.600 0.128 0.000 1.023 133 K CA 0.144 56.445 56.287 0.023 0.000 1.103 133 K CB 0.290 32.830 32.500 0.066 0.000 0.848 133 K HN 0.654 nan 8.250 nan 0.000 0.528 134 G N 1.203 110.047 108.800 0.072 0.000 3.026 134 G HA2 0.048 4.008 3.960 -0.000 0.000 0.208 134 G HA3 0.048 4.008 3.960 -0.000 0.000 0.208 134 G C 0.400 175.367 174.900 0.112 0.000 1.169 134 G CA -0.253 44.897 45.100 0.085 0.000 0.788 134 G HN 0.058 nan 8.290 nan 0.000 0.533 135 L N 1.128 122.442 121.223 0.152 0.000 2.485 135 L HA 0.226 4.566 4.340 -0.000 0.000 0.275 135 L C -0.217 176.797 176.870 0.240 0.000 1.207 135 L CA -0.125 54.824 54.840 0.183 0.000 0.855 135 L CB 1.265 43.422 42.059 0.164 0.000 1.114 135 L HN -0.168 nan 8.230 nan 0.000 0.485 136 V N 4.733 124.740 119.914 0.155 0.000 2.540 136 V HA 0.401 4.521 4.120 -0.000 0.000 0.302 136 V C 0.104 176.261 176.094 0.105 0.000 1.035 136 V CA -0.502 61.863 62.300 0.108 0.000 0.873 136 V CB 2.051 33.917 31.823 0.071 0.000 0.992 136 V HN 0.479 nan 8.190 nan 0.000 0.428 137 I N 4.645 125.256 120.570 0.068 0.000 2.325 137 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 137 I C 0.386 176.550 176.117 0.078 0.000 1.019 137 I CA 0.359 61.702 61.300 0.072 0.000 1.302 137 I CB 1.383 39.395 38.000 0.020 0.000 1.401 137 I HN 0.810 nan 8.210 nan 0.000 0.485 138 S N 4.812 120.591 115.700 0.132 0.000 2.595 138 S HA 0.416 4.886 4.470 -0.000 0.000 0.281 138 S C -0.420 174.320 174.600 0.233 0.000 1.117 138 S CA -0.733 57.550 58.200 0.139 0.000 0.873 138 S CB 2.100 65.363 63.200 0.104 0.000 1.108 138 S HN 0.578 nan 8.310 nan 0.000 0.477 139 Q N -0.361 119.551 119.800 0.187 0.000 2.453 139 Q HA -0.115 4.225 4.340 -0.000 0.000 0.294 139 Q C -0.528 175.583 176.000 0.184 0.000 1.295 139 Q CA 0.544 56.488 55.803 0.235 0.000 0.853 139 Q CB -2.306 26.669 28.738 0.396 0.000 1.193 139 Q HN 0.760 nan 8.270 nan 0.000 0.461 140 V N 1.662 121.631 119.914 0.092 0.000 2.421 140 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 140 V C 1.036 177.157 176.094 0.044 0.000 1.031 140 V CA 0.659 62.978 62.300 0.031 0.000 1.032 140 V CB 0.201 32.028 31.823 0.007 0.000 1.009 140 V HN 0.383 nan 8.190 nan 0.000 0.477 141 R N 3.857 124.385 120.500 0.048 0.000 2.764 141 R HA 0.760 5.100 4.340 -0.000 0.000 0.270 141 R C -1.518 174.830 176.300 0.080 0.000 1.014 141 R CA -1.200 54.945 56.100 0.074 0.000 0.904 141 R CB 1.513 31.890 30.300 0.128 0.000 1.236 141 R HN 0.386 nan 8.270 nan 0.000 0.466 142 L N 1.973 123.256 121.223 0.100 0.000 2.331 142 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 142 L C 0.131 177.211 176.870 0.350 0.000 1.106 142 L CA -0.082 54.838 54.840 0.134 0.000 0.824 142 L CB 0.981 43.008 42.059 -0.055 0.000 1.142 142 L HN 0.816 nan 8.230 nan 0.000 0.443 143 L N 3.880 125.287 121.223 0.306 0.000 2.269 143 L HA 0.209 4.548 4.340 -0.000 0.000 0.200 143 L C 0.347 177.458 176.870 0.403 0.000 1.069 143 L CA 0.052 55.070 54.840 0.296 0.000 0.804 143 L CB 0.014 42.178 42.059 0.175 0.000 0.987 143 L HN 0.631 nan 8.230 nan 0.000 0.468 144 H N 0.193 119.435 119.070 0.287 0.000 2.961 144 H HA 0.411 4.967 4.556 -0.000 0.000 0.371 144 H C -1.634 173.847 175.328 0.255 0.000 1.190 144 H CA -0.609 55.608 56.048 0.281 0.000 1.138 144 H CB 2.677 32.519 29.762 0.132 0.000 1.816 144 H HN -0.194 nan 8.280 nan 0.000 0.551 145 K N 2.625 122.741 120.400 -0.474 0.000 2.578 145 K HA 0.641 4.960 4.320 -0.000 0.000 0.269 145 K C -2.262 174.104 176.600 -0.390 0.000 0.941 145 K CA -0.170 55.938 56.287 -0.298 0.000 0.847 145 K CB 2.342 34.756 32.500 -0.143 0.000 1.397 145 K HN 0.768 nan 8.250 nan 0.000 0.422 146 A N 0.712 123.407 122.820 -0.208 0.000 2.586 146 A HA 0.831 5.151 4.320 -0.000 0.000 0.290 146 A C -0.725 176.790 177.584 -0.115 0.000 1.086 146 A CA -0.133 51.843 52.037 -0.103 0.000 0.665 146 A CB 1.215 20.230 19.000 0.025 0.000 1.279 146 A HN 1.487 nan 8.150 nan 0.000 0.423 147 G N -0.767 108.007 108.800 -0.044 0.000 3.014 147 G HA2 0.644 4.604 3.960 -0.000 0.000 0.683 147 G HA3 0.644 4.604 3.960 -0.000 0.000 0.683 147 G C 0.994 175.875 174.900 -0.031 0.000 1.271 147 G CA 0.747 45.816 45.100 -0.051 0.000 0.843 147 G HN 3.048 nan 8.290 nan 0.000 0.612 148 G N 1.516 110.322 108.800 0.009 0.000 2.552 148 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.265 148 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.265 148 G C 1.269 176.169 174.900 0.000 0.000 1.234 148 G CA 0.989 46.090 45.100 0.001 0.000 0.944 148 G HN 1.387 nan 8.290 nan 0.000 0.568 149 K N 0.454 120.848 120.400 -0.010 0.000 2.020 149 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 149 K C 3.184 179.781 176.600 -0.005 0.000 1.050 149 K CA 2.761 59.044 56.287 -0.007 0.000 0.929 149 K CB -0.551 31.939 32.500 -0.016 0.000 0.714 149 K HN 0.756 nan 8.250 nan 0.000 0.443 150 S N -0.415 115.274 115.700 -0.019 0.000 2.414 150 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 150 S C 1.313 175.920 174.600 0.011 0.000 1.055 150 S CA 1.220 59.410 58.200 -0.016 0.000 1.174 150 S CB -1.341 61.832 63.200 -0.046 0.000 1.087 150 S HN 0.673 nan 8.310 nan 0.000 0.428 151 G N 0.902 109.711 108.800 0.013 0.000 2.582 151 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.222 151 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.222 151 G C -0.944 173.983 174.900 0.045 0.000 1.311 151 G CA -0.247 44.874 45.100 0.036 0.000 0.915 151 G HN 0.534 nan 8.290 nan 0.000 0.528 152 E N -1.061 119.176 120.200 0.061 0.000 2.408 152 E HA 0.447 4.797 4.350 -0.000 0.000 0.259 152 E C -0.572 176.102 176.600 0.124 0.000 1.110 152 E CA 0.575 57.012 56.400 0.062 0.000 0.929 152 E CB 1.511 31.257 29.700 0.077 0.000 0.971 152 E HN 0.720 nan 8.360 nan 0.000 0.438 153 W N 1.882 123.099 121.300 -0.139 0.000 3.818 153 W HA 0.249 4.908 4.660 -0.000 0.000 0.283 153 W C -1.320 175.144 176.519 -0.092 0.000 1.265 153 W CA -0.509 56.776 57.345 -0.100 0.000 1.226 153 W CB 0.836 30.230 29.460 -0.111 0.000 1.281 153 W HN 0.583 nan 8.180 nan 0.000 0.539 154 R N 3.798 123.693 120.500 -1.009 0.000 2.764 154 R HA 0.789 5.129 4.340 -0.000 0.000 0.270 154 R C -0.939 174.610 176.300 -1.252 0.000 1.014 154 R CA -1.180 54.426 56.100 -0.823 0.000 0.904 154 R CB 1.688 31.857 30.300 -0.218 0.000 1.236 154 R HN 0.473 nan 8.270 nan 0.000 0.466 155 R N 0.000 120.115 120.500 -0.642 0.000 2.786 155 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 155 R CA 0.000 55.893 56.100 -0.345 0.000 0.921 155 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535