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 3jqj_1_I DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGGVGK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRRE 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 0.000 176.290 176.300 -0.016 0.000 0.893 10 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 10 R CB 0.000 30.293 30.300 -0.013 0.000 0.687 11 P HA 0.289 nan 4.420 nan 0.000 0.269 11 P C -1.294 175.989 177.300 -0.028 0.000 1.209 11 P CA -0.416 62.669 63.100 -0.025 0.000 0.776 11 P CB 0.469 32.153 31.700 -0.027 0.000 0.876 12 R N 0.859 121.338 120.500 -0.035 0.000 2.664 12 R HA 0.435 4.775 4.340 0.000 0.000 0.260 12 R C -1.162 175.100 176.300 -0.064 0.000 1.062 12 R CA -0.885 55.191 56.100 -0.041 0.000 0.902 12 R CB 0.795 31.080 30.300 -0.025 0.000 1.258 12 R HN 0.361 nan 8.270 nan 0.000 0.465 13 M N 4.031 123.572 119.600 -0.099 0.000 2.193 13 M HA 0.170 4.650 4.480 0.000 0.000 0.342 13 M C -0.614 175.634 176.300 -0.087 0.000 1.413 13 M CA -0.601 54.578 55.300 -0.202 0.000 1.191 13 M CB 0.892 33.311 32.600 -0.303 0.000 1.633 13 M HN 0.560 nan 8.290 nan 0.000 0.458 14 V N 4.712 124.633 119.914 0.012 0.000 2.726 14 V HA -0.143 3.977 4.120 0.000 0.000 0.304 14 V C 0.500 176.716 176.094 0.203 0.000 1.115 14 V CA 0.575 62.941 62.300 0.110 0.000 1.264 14 V CB -0.053 31.848 31.823 0.129 0.000 0.867 14 V HN 0.733 nan 8.190 nan 0.000 0.498 15 D N 4.303 124.766 120.400 0.105 0.000 2.339 15 D HA 0.201 4.841 4.640 0.000 0.000 0.256 15 D C 0.494 176.829 176.300 0.057 0.000 1.214 15 D CA -0.032 54.022 54.000 0.090 0.000 0.877 15 D CB 1.261 42.087 40.800 0.043 0.000 1.111 15 D HN 0.422 nan 8.370 nan 0.000 0.478 16 V N 1.127 121.065 119.914 0.039 0.000 3.159 16 V HA 0.153 4.273 4.120 0.000 0.000 0.333 16 V C 1.533 177.607 176.094 -0.032 0.000 1.424 16 V CA -0.147 62.127 62.300 -0.044 0.000 1.125 16 V CB -0.059 31.656 31.823 -0.181 0.000 1.075 16 V HN 0.394 nan 8.190 nan 0.000 0.482 17 T N 1.686 116.240 114.554 0.001 0.000 2.665 17 T HA -0.206 4.144 4.350 0.000 0.000 0.268 17 T C 1.389 176.086 174.700 -0.006 0.000 1.035 17 T CA 2.607 64.708 62.100 0.003 0.000 1.151 17 T CB -0.212 68.664 68.868 0.013 0.000 0.862 17 T HN 0.761 nan 8.240 nan 0.000 0.438 18 E N 0.460 120.656 120.200 -0.006 0.000 2.463 18 E HA 0.113 4.463 4.350 0.000 0.000 0.193 18 E C 0.113 176.707 176.600 -0.011 0.000 1.041 18 E CA -0.025 56.371 56.400 -0.006 0.000 0.879 18 E CB 0.278 29.976 29.700 -0.003 0.000 0.997 18 E HN 0.440 nan 8.360 nan 0.000 0.478 19 K N 2.305 122.692 120.400 -0.021 0.000 2.298 19 K HA 0.202 4.522 4.320 0.000 0.000 0.280 19 K C -2.447 174.140 176.600 -0.022 0.000 1.032 19 K CA -1.786 54.486 56.287 -0.025 0.000 0.958 19 K CB 0.452 32.926 32.500 -0.043 0.000 0.978 19 K HN -0.155 nan 8.250 nan 0.000 0.472 20 P HA -0.079 nan 4.420 nan 0.000 0.266 20 P C -0.711 176.584 177.300 -0.009 0.000 1.195 20 P CA 0.016 63.112 63.100 -0.006 0.000 0.768 20 P CB 0.484 32.184 31.700 0.000 0.000 0.838 21 E N 1.838 122.037 120.200 -0.001 0.000 2.316 21 E HA 0.305 4.655 4.350 0.000 0.000 0.275 21 E C -0.541 176.071 176.600 0.020 0.000 1.029 21 E CA -0.243 56.158 56.400 0.002 0.000 0.871 21 E CB 0.421 30.126 29.700 0.008 0.000 1.022 21 E HN 0.531 nan 8.360 nan 0.000 0.418 22 T N 1.170 115.739 114.554 0.025 0.000 2.864 22 T HA 0.312 4.662 4.350 0.000 0.000 0.299 22 T C -0.520 174.237 174.700 0.096 0.000 1.166 22 T CA -0.903 61.236 62.100 0.065 0.000 1.007 22 T CB 0.583 69.483 68.868 0.053 0.000 1.219 22 T HN 0.371 nan 8.240 nan 0.000 0.506 23 F N 2.391 122.343 119.950 0.003 0.000 2.572 23 F HA 0.537 5.064 4.527 0.000 0.000 0.370 23 F C 0.299 176.105 175.800 0.010 0.000 1.103 23 F CA -0.307 57.698 58.000 0.009 0.000 1.286 23 F CB 0.416 39.426 39.000 0.017 0.000 1.105 23 F HN 0.496 nan 8.300 nan 0.000 0.583 24 R N 4.052 124.076 120.500 -0.794 0.000 2.628 24 R HA 0.460 4.800 4.340 0.000 0.000 0.288 24 R C -0.924 174.871 176.300 -0.842 0.000 0.980 24 R CA -0.825 54.899 56.100 -0.627 0.000 0.891 24 R CB 1.594 31.712 30.300 -0.303 0.000 1.188 24 R HN 0.773 nan 8.270 nan 0.000 0.450 25 T N -0.084 114.154 114.554 -0.527 0.000 2.894 25 T HA 0.801 5.151 4.350 0.000 0.000 0.309 25 T C -1.776 172.870 174.700 -0.089 0.000 1.208 25 T CA -0.434 61.497 62.100 -0.282 0.000 1.016 25 T CB 1.677 70.470 68.868 -0.124 0.000 1.192 25 T HN 0.698 nan 8.240 nan 0.000 0.491 26 A N 2.216 125.033 122.820 -0.004 0.000 2.566 26 A HA 0.748 5.068 4.320 0.000 0.000 0.297 26 A C -0.767 176.871 177.584 0.091 0.000 1.059 26 A CA -0.672 51.390 52.037 0.041 0.000 0.691 26 A CB 1.850 20.840 19.000 -0.018 0.000 1.282 26 A HN 0.765 nan 8.150 nan 0.000 0.401 27 T N 0.893 115.534 114.554 0.146 0.000 2.886 27 T HA 0.803 5.153 4.350 0.000 0.000 0.292 27 T C -0.165 174.605 174.700 0.116 0.000 1.012 27 T CA 0.253 62.426 62.100 0.122 0.000 0.982 27 T CB 1.670 70.624 68.868 0.143 0.000 1.018 27 T HN 1.737 nan 8.240 nan 0.000 0.451 28 A N 2.602 125.462 122.820 0.068 0.000 2.530 28 A HA 0.971 5.291 4.320 0.000 0.000 0.288 28 A C -1.088 176.505 177.584 0.016 0.000 1.172 28 A CA -0.963 51.110 52.037 0.059 0.000 0.733 28 A CB 1.612 20.634 19.000 0.037 0.000 1.320 28 A HN 0.897 nan 8.150 nan 0.000 0.419 29 E N -0.727 119.474 120.200 0.002 0.000 2.408 29 E HA 0.787 5.137 4.350 0.000 0.000 0.275 29 E C -0.842 175.684 176.600 -0.124 0.000 0.935 29 E CA -0.887 55.450 56.400 -0.106 0.000 0.775 29 E CB 2.102 31.722 29.700 -0.134 0.000 1.277 29 E HN 1.446 nan 8.360 nan 0.000 0.455 30 A N 1.160 123.800 122.820 -0.301 0.000 2.572 30 A HA 0.755 5.075 4.320 0.000 0.000 0.295 30 A C -1.858 175.467 177.584 -0.430 0.000 1.072 30 A CA -0.780 51.149 52.037 -0.179 0.000 0.691 30 A CB 1.043 20.003 19.000 -0.067 0.000 1.291 30 A HN 0.456 nan 8.150 nan 0.000 0.404 31 F N 0.004 119.969 119.950 0.024 0.000 2.576 31 F HA 0.645 5.172 4.527 0.000 0.000 0.313 31 F C -0.166 175.651 175.800 0.029 0.000 1.078 31 F CA -0.786 57.229 58.000 0.026 0.000 0.921 31 F CB 2.611 41.625 39.000 0.024 0.000 1.232 31 F HN 0.303 nan 8.300 nan 0.000 0.459 32 V N 2.305 122.348 119.914 0.214 0.000 2.407 32 V HA 0.352 4.473 4.120 0.000 0.000 0.291 32 V C -0.593 175.588 176.094 0.146 0.000 1.018 32 V CA -0.887 61.504 62.300 0.152 0.000 0.842 32 V CB 1.450 33.345 31.823 0.119 0.000 0.996 32 V HN 0.558 nan 8.190 nan 0.000 0.426 33 E N 5.096 125.369 120.200 0.121 0.000 2.289 33 E HA 0.476 4.826 4.350 0.000 0.000 0.278 33 E C -0.665 175.982 176.600 0.080 0.000 1.032 33 E CA -0.178 56.275 56.400 0.089 0.000 0.854 33 E CB 1.833 31.571 29.700 0.062 0.000 1.046 33 E HN 0.493 nan 8.360 nan 0.000 0.409 34 L N 1.755 123.016 121.223 0.063 0.000 2.334 34 L HA 0.399 4.739 4.340 0.000 0.000 0.272 34 L C 0.974 177.866 176.870 0.036 0.000 1.020 34 L CA -0.871 53.999 54.840 0.050 0.000 0.812 34 L CB 1.454 43.539 42.059 0.042 0.000 1.264 34 L HN 0.507 nan 8.230 nan 0.000 0.439 35 T N -3.027 111.544 114.554 0.029 0.000 2.862 35 T HA 0.166 4.516 4.350 0.000 0.000 0.276 35 T C 0.742 175.451 174.700 0.015 0.000 0.974 35 T CA -0.574 61.538 62.100 0.021 0.000 0.966 35 T CB 1.712 70.590 68.868 0.017 0.000 1.072 35 T HN 0.595 nan 8.240 nan 0.000 0.538 36 E N 0.194 120.400 120.200 0.011 0.000 2.110 36 E HA -0.120 4.230 4.350 0.000 0.000 0.193 36 E C 1.994 178.597 176.600 0.005 0.000 0.988 36 E CA 1.511 57.916 56.400 0.008 0.000 0.804 36 E CB -0.292 29.412 29.700 0.007 0.000 0.745 36 E HN 0.790 nan 8.360 nan 0.000 0.458 37 E N -0.343 119.859 120.200 0.002 0.000 2.072 37 E HA -0.157 4.193 4.350 0.000 0.000 0.191 37 E C 2.014 178.610 176.600 -0.006 0.000 0.985 37 E CA 0.907 57.306 56.400 -0.003 0.000 0.801 37 E CB -0.175 29.522 29.700 -0.005 0.000 0.750 37 E HN 0.353 nan 8.360 nan 0.000 0.452 38 A N 1.312 124.129 122.820 -0.005 0.000 1.898 38 A HA -0.149 4.171 4.320 0.000 0.000 0.216 38 A C 2.163 179.746 177.584 -0.001 0.000 1.181 38 A CA 0.908 52.940 52.037 -0.009 0.000 0.620 38 A CB -0.469 18.528 19.000 -0.005 0.000 0.819 38 A HN 0.214 nan 8.150 nan 0.000 0.442 39 L N -0.151 121.075 121.223 0.006 0.000 2.017 39 L HA -0.100 4.240 4.340 0.000 0.000 0.208 39 L C 2.566 179.439 176.870 0.005 0.000 1.073 39 L CA 2.637 57.483 54.840 0.010 0.000 0.745 39 L CB -0.908 41.159 42.059 0.013 0.000 0.894 39 L HN 0.340 nan 8.230 nan 0.000 0.432 40 S N -0.813 114.889 115.700 0.003 0.000 2.356 40 S HA -0.182 4.288 4.470 0.000 0.000 0.223 40 S C 2.163 176.762 174.600 -0.002 0.000 1.032 40 S CA 1.329 59.529 58.200 0.001 0.000 1.005 40 S CB -0.527 62.672 63.200 -0.000 0.000 0.867 40 S HN 0.674 nan 8.310 nan 0.000 0.449 41 A N 1.807 124.623 122.820 -0.006 0.000 1.883 41 A HA -0.013 4.307 4.320 0.000 0.000 0.217 41 A C 2.286 179.866 177.584 -0.007 0.000 1.186 41 A CA 1.571 53.602 52.037 -0.010 0.000 0.624 41 A CB -1.044 17.946 19.000 -0.017 0.000 0.822 41 A HN 0.584 nan 8.150 nan 0.000 0.444 42 L N -0.490 120.730 121.223 -0.005 0.000 1.990 42 L HA -0.250 4.090 4.340 0.000 0.000 0.213 42 L C 2.521 179.391 176.870 0.001 0.000 1.072 42 L CA 2.328 57.167 54.840 -0.002 0.000 0.755 42 L CB -0.528 41.533 42.059 0.004 0.000 0.889 42 L HN 0.533 nan 8.230 nan 0.000 0.432 43 E N -0.465 119.736 120.200 0.002 0.000 2.265 43 E HA -0.235 4.115 4.350 0.000 0.000 0.196 43 E C 1.683 178.283 176.600 0.001 0.000 0.996 43 E CA 0.939 57.340 56.400 0.003 0.000 0.832 43 E CB 0.126 29.829 29.700 0.004 0.000 0.756 43 E HN 0.474 nan 8.360 nan 0.000 0.491 44 K N -1.077 119.322 120.400 -0.001 0.000 2.404 44 K HA 0.109 4.429 4.320 0.000 0.000 0.194 44 K C 0.879 177.477 176.600 -0.003 0.000 1.023 44 K CA 0.468 56.754 56.287 -0.002 0.000 1.094 44 K CB 1.042 33.540 32.500 -0.004 0.000 0.841 44 K HN 0.196 nan 8.250 nan 0.000 0.523 45 G N 0.443 109.241 108.800 -0.003 0.000 2.184 45 G HA2 -0.112 3.848 3.960 0.000 0.000 0.206 45 G HA3 -0.112 3.848 3.960 0.000 0.000 0.206 45 G C 0.375 175.271 174.900 -0.006 0.000 0.995 45 G CA -0.297 44.800 45.100 -0.003 0.000 0.651 45 G HN 0.669 nan 8.290 nan 0.000 0.511 46 G N -2.174 106.621 108.800 -0.008 0.000 2.362 46 G HA2 0.313 4.273 3.960 0.000 0.000 0.517 46 G HA3 0.313 4.273 3.960 0.000 0.000 0.517 46 G C 0.665 175.555 174.900 -0.017 0.000 1.256 46 G CA 1.058 46.151 45.100 -0.013 0.000 1.027 46 G HN 1.752 nan 8.290 nan 0.000 0.491 47 V N -2.568 117.333 119.914 -0.022 0.000 3.483 47 V HA 0.648 4.768 4.120 0.000 0.000 0.301 47 V C 1.595 177.678 176.094 -0.019 0.000 1.389 47 V CA 1.496 63.782 62.300 -0.024 0.000 1.101 47 V CB -0.069 31.733 31.823 -0.035 0.000 0.971 47 V HN 2.999 nan 8.190 nan 0.000 0.434 48 G N 0.952 109.743 108.800 -0.015 0.000 2.192 48 G HA2 -0.199 3.761 3.960 0.000 0.000 0.193 48 G HA3 -0.199 3.761 3.960 0.000 0.000 0.193 48 G C 0.617 175.510 174.900 -0.011 0.000 0.999 48 G CA 0.222 45.314 45.100 -0.012 0.000 0.659 48 G HN 0.491 nan 8.290 nan 0.000 0.503 49 K N 0.372 120.764 120.400 -0.014 0.000 2.367 49 K HA 0.497 4.817 4.320 0.000 0.000 0.194 49 K C 1.156 177.751 176.600 -0.008 0.000 1.027 49 K CA 0.632 56.912 56.287 -0.011 0.000 1.075 49 K CB 0.910 33.401 32.500 -0.015 0.000 0.845 49 K HN 1.301 nan 8.250 nan 0.000 0.529 50 G N 1.451 110.246 108.800 -0.008 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 -1.812 173.084 174.900 -0.006 0.000 1.311 50 G CA -0.971 44.126 45.100 -0.006 0.000 0.985 50 G HN 0.099 nan 8.290 nan 0.000 0.566 51 D N 0.876 121.274 120.400 -0.003 0.000 2.389 51 D HA 0.267 4.907 4.640 0.000 0.000 0.263 51 D C -0.720 175.579 176.300 -0.002 0.000 1.255 51 D CA -1.136 52.863 54.000 -0.002 0.000 0.914 51 D CB 1.327 42.126 40.800 -0.001 0.000 1.116 51 D HN -0.004 nan 8.370 nan 0.000 0.502 52 P HA -0.143 nan 4.420 nan 0.000 0.215 52 P C 1.624 178.926 177.300 0.004 0.000 1.157 52 P CA 1.041 64.141 63.100 -0.000 0.000 0.874 52 P CB 0.223 31.922 31.700 -0.002 0.000 0.790 53 L N -1.703 119.522 121.223 0.003 0.000 2.109 53 L HA -0.096 4.244 4.340 0.000 0.000 0.207 53 L C 2.354 179.225 176.870 0.001 0.000 1.086 53 L CA 1.099 55.941 54.840 0.003 0.000 0.760 53 L CB -1.180 40.880 42.059 0.003 0.000 0.910 53 L HN -0.125 nan 8.230 nan 0.000 0.437 54 V N -0.240 119.675 119.914 0.001 0.000 2.307 54 V HA -0.223 3.897 4.120 0.000 0.000 0.245 54 V C 2.504 178.599 176.094 0.002 0.000 1.045 54 V CA 1.517 63.818 62.300 0.001 0.000 1.024 54 V CB -0.235 31.588 31.823 0.001 0.000 0.651 54 V HN 0.185 nan 8.190 nan 0.000 0.449 55 V N 0.371 120.287 119.914 0.003 0.000 2.343 55 V HA -0.234 3.886 4.120 0.000 0.000 0.247 55 V C 2.683 178.781 176.094 0.006 0.000 1.051 55 V CA 1.946 64.249 62.300 0.004 0.000 1.036 55 V CB -1.160 30.665 31.823 0.005 0.000 0.654 55 V HN 0.553 nan 8.190 nan 0.000 0.451 56 A N -0.843 121.982 122.820 0.007 0.000 1.930 56 A HA -0.248 4.072 4.320 0.000 0.000 0.217 56 A C 2.265 179.851 177.584 0.003 0.000 1.175 56 A CA 1.760 53.802 52.037 0.009 0.000 0.627 56 A CB -0.491 18.515 19.000 0.011 0.000 0.815 56 A HN 0.504 nan 8.150 nan 0.000 0.443 57 Q N -0.680 119.120 119.800 -0.000 0.000 2.084 57 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 57 Q C 1.921 177.920 176.000 -0.001 0.000 0.978 57 Q CA 1.234 57.035 55.803 -0.004 0.000 0.844 57 Q CB -0.251 28.484 28.738 -0.004 0.000 0.898 57 Q HN 0.461 nan 8.270 nan 0.000 0.426 58 L N 0.625 121.849 121.223 0.001 0.000 2.093 58 L HA -0.055 4.285 4.340 0.000 0.000 0.208 58 L C 2.420 179.292 176.870 0.003 0.000 1.085 58 L CA 1.835 56.676 54.840 0.002 0.000 0.755 58 L CB -1.614 40.447 42.059 0.003 0.000 0.904 58 L HN 0.205 nan 8.230 nan 0.000 0.435 59 A N -0.648 122.174 122.820 0.004 0.000 1.933 59 A HA -0.117 4.203 4.320 0.000 0.000 0.218 59 A C 2.388 179.974 177.584 0.003 0.000 1.175 59 A CA 1.626 53.666 52.037 0.006 0.000 0.628 59 A CB -1.150 17.856 19.000 0.010 0.000 0.814 59 A HN 0.447 nan 8.150 nan 0.000 0.444 60 G N -0.082 108.718 108.800 0.000 0.000 2.408 60 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 60 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 60 G C 1.517 176.416 174.900 -0.002 0.000 1.150 60 G CA 1.063 46.161 45.100 -0.003 0.000 0.776 60 G HN 0.484 nan 8.290 nan 0.000 0.542 61 I N 0.249 120.819 120.570 -0.000 0.000 2.226 61 I HA -0.117 4.053 4.170 0.000 0.000 0.245 61 I C 2.687 178.805 176.117 0.002 0.000 1.100 61 I CA 0.686 61.986 61.300 0.001 0.000 1.374 61 I CB -0.194 37.807 38.000 0.003 0.000 1.057 61 I HN 0.130 nan 8.210 nan 0.000 0.413 62 L N 0.479 121.703 121.223 0.002 0.000 2.093 62 L HA -0.175 4.165 4.340 0.000 0.000 0.208 62 L C 2.843 179.714 176.870 0.001 0.000 1.085 62 L CA 1.259 56.100 54.840 0.002 0.000 0.755 62 L CB -0.673 41.387 42.059 0.003 0.000 0.904 62 L HN 0.224 nan 8.230 nan 0.000 0.435 63 A N 0.055 122.875 122.820 0.001 0.000 1.902 63 A HA -0.182 4.138 4.320 0.000 0.000 0.217 63 A C 2.557 180.139 177.584 -0.002 0.000 1.181 63 A CA 1.663 53.699 52.037 -0.001 0.000 0.623 63 A CB -0.720 18.279 19.000 -0.001 0.000 0.818 63 A HN 0.396 nan 8.150 nan 0.000 0.443 64 A N 0.020 122.839 122.820 -0.002 0.000 1.917 64 A HA -0.224 4.096 4.320 0.000 0.000 0.219 64 A C 2.094 179.677 177.584 -0.002 0.000 1.182 64 A CA 1.935 53.971 52.037 -0.003 0.000 0.633 64 A CB -0.472 18.527 19.000 -0.002 0.000 0.819 64 A HN 0.555 nan 8.150 nan 0.000 0.448 65 K N -0.558 119.842 120.400 -0.000 0.000 2.283 65 K HA -0.057 4.263 4.320 0.000 0.000 0.202 65 K C 1.388 177.988 176.600 0.000 0.000 1.048 65 K CA 1.258 57.546 56.287 0.001 0.000 0.948 65 K CB -0.068 32.433 32.500 0.002 0.000 0.742 65 K HN 0.419 nan 8.250 nan 0.000 0.458 66 K N 0.069 120.468 120.400 -0.001 0.000 2.374 66 K HA 0.073 4.394 4.320 0.000 0.000 0.196 66 K C 1.452 178.050 176.600 -0.004 0.000 1.023 66 K CA 0.175 56.461 56.287 -0.002 0.000 1.103 66 K CB 0.458 32.956 32.500 -0.002 0.000 0.848 66 K HN 0.008 nan 8.250 nan 0.000 0.528 67 T N 1.579 116.130 114.554 -0.005 0.000 2.624 67 T HA -0.272 4.078 4.350 0.000 0.000 0.268 67 T C 2.015 176.710 174.700 -0.008 0.000 1.041 67 T CA 1.910 64.006 62.100 -0.007 0.000 1.159 67 T CB -0.249 68.615 68.868 -0.006 0.000 0.863 67 T HN 0.377 nan 8.240 nan 0.000 0.434 68 A N 0.996 123.813 122.820 -0.006 0.000 2.070 68 A HA -0.127 4.193 4.320 0.000 0.000 0.220 68 A C 2.028 179.603 177.584 -0.017 0.000 1.159 68 A CA 1.944 53.975 52.037 -0.010 0.000 0.656 68 A CB -0.641 18.357 19.000 -0.003 0.000 0.800 68 A HN 0.533 nan 8.150 nan 0.000 0.453 69 D N -0.966 119.427 120.400 -0.012 0.000 2.317 69 D HA 0.039 4.679 4.640 0.000 0.000 0.211 69 D C 1.607 177.898 176.300 -0.015 0.000 0.966 69 D CA 0.679 54.671 54.000 -0.013 0.000 0.876 69 D CB 0.000 40.795 40.800 -0.009 0.000 0.927 69 D HN 0.460 nan 8.370 nan 0.000 0.519 70 L N -0.362 120.852 121.223 -0.015 0.000 2.425 70 L HA 0.214 4.554 4.340 0.000 0.000 0.215 70 L C 0.222 177.081 176.870 -0.019 0.000 1.065 70 L CA -0.001 54.830 54.840 -0.015 0.000 0.842 70 L CB 0.491 42.543 42.059 -0.012 0.000 1.033 70 L HN -0.028 nan 8.230 nan 0.000 0.474 71 I N 1.073 121.630 120.570 -0.021 0.000 2.306 71 I HA 0.210 4.380 4.170 0.000 0.000 0.288 71 I C -1.459 174.637 176.117 -0.035 0.000 1.036 71 I CA -2.262 59.022 61.300 -0.026 0.000 1.221 71 I CB 0.591 38.577 38.000 -0.023 0.000 1.385 71 I HN -0.214 nan 8.210 nan 0.000 0.472 72 P HA -0.190 nan 4.420 nan 0.000 0.219 72 P C 1.414 178.674 177.300 -0.067 0.000 1.161 72 P CA 1.712 64.785 63.100 -0.045 0.000 0.909 72 P CB 0.275 31.952 31.700 -0.039 0.000 0.793 73 L N -2.466 118.714 121.223 -0.072 0.000 2.629 73 L HA 0.133 4.473 4.340 0.000 0.000 0.230 73 L C 1.017 177.795 176.870 -0.153 0.000 1.151 73 L CA -0.552 54.220 54.840 -0.112 0.000 0.924 73 L CB -0.520 41.488 42.059 -0.084 0.000 1.137 73 L HN 0.059 nan 8.230 nan 0.000 0.457 74 C N 0.730 119.972 119.300 -0.097 0.000 2.644 74 C HA 0.172 4.632 4.460 0.000 0.000 0.417 74 C C 0.769 175.703 174.990 -0.093 0.000 1.304 74 C CA -0.349 58.639 59.018 -0.050 0.000 2.035 74 C CB -0.382 27.349 27.740 -0.015 0.000 2.673 74 C HN 0.363 nan 8.230 nan 0.000 0.602 75 H N 4.590 123.644 119.070 -0.026 0.000 2.610 75 H HA 0.367 4.923 4.556 0.000 0.000 0.336 75 H C -2.092 173.224 175.328 -0.020 0.000 1.087 75 H CA -0.734 55.301 56.048 -0.022 0.000 1.405 75 H CB 0.283 30.031 29.762 -0.024 0.000 1.460 75 H HN 0.548 nan 8.280 nan 0.000 0.538 76 P HA 0.194 nan 4.420 nan 0.000 0.280 76 P C -0.789 176.541 177.300 0.050 0.000 1.244 76 P CA -0.362 62.765 63.100 0.045 0.000 0.784 76 P CB 0.774 32.488 31.700 0.023 0.000 0.913 77 L N 0.702 121.942 121.223 0.030 0.000 2.671 77 L HA 0.722 5.062 4.340 0.000 0.000 0.259 77 L C -2.877 173.998 176.870 0.010 0.000 1.021 77 L CA -2.202 52.649 54.840 0.018 0.000 0.871 77 L CB 1.451 43.516 42.059 0.010 0.000 1.472 77 L HN 0.157 nan 8.230 nan 0.000 0.410 78 P HA 0.479 nan 4.420 nan 0.000 0.278 78 P C -1.189 176.114 177.300 0.005 0.000 1.238 78 P CA -0.339 62.766 63.100 0.008 0.000 0.794 78 P CB 1.820 33.526 31.700 0.011 0.000 0.955 79 L N 1.780 123.007 121.223 0.007 0.000 2.346 79 L HA 0.323 4.663 4.340 0.000 0.000 0.276 79 L C 1.625 178.506 176.870 0.018 0.000 1.006 79 L CA -0.446 54.398 54.840 0.006 0.000 0.817 79 L CB 2.076 44.137 42.059 0.003 0.000 1.272 79 L HN 0.487 nan 8.230 nan 0.000 0.421 80 T N -2.221 112.350 114.554 0.028 0.000 3.037 80 T HA 0.257 4.607 4.350 0.000 0.000 0.252 80 T C 0.630 175.358 174.700 0.048 0.000 1.073 80 T CA 0.247 62.374 62.100 0.045 0.000 1.091 80 T CB 0.488 69.400 68.868 0.073 0.000 0.935 80 T HN 0.659 nan 8.240 nan 0.000 0.488 81 G N 0.184 109.010 108.800 0.044 0.000 2.753 81 G HA2 0.561 4.521 3.960 0.000 0.000 0.297 81 G HA3 0.561 4.521 3.960 0.000 0.000 0.297 81 G C -1.972 172.946 174.900 0.029 0.000 1.430 81 G CA -0.576 44.550 45.100 0.044 0.000 1.040 81 G HN 0.256 nan 8.290 nan 0.000 0.530 82 V N 1.564 121.493 119.914 0.024 0.000 2.612 82 V HA 0.572 4.692 4.120 0.000 0.000 0.301 82 V C -0.648 175.456 176.094 0.016 0.000 1.059 82 V CA -0.802 61.508 62.300 0.017 0.000 0.886 82 V CB 1.622 33.451 31.823 0.010 0.000 1.007 82 V HN 1.049 nan 8.190 nan 0.000 0.426 83 E N 4.264 124.474 120.200 0.016 0.000 2.248 83 E HA 0.865 5.215 4.350 0.000 0.000 0.267 83 E C -1.814 174.789 176.600 0.005 0.000 0.877 83 E CA -0.881 55.526 56.400 0.012 0.000 0.759 83 E CB 2.726 32.436 29.700 0.016 0.000 1.182 83 E HN 0.288 nan 8.360 nan 0.000 0.418 84 V N 2.748 122.662 119.914 -0.000 0.000 2.686 84 V HA 0.522 4.642 4.120 0.000 0.000 0.306 84 V C -0.570 175.517 176.094 -0.012 0.000 1.065 84 V CA -0.832 61.463 62.300 -0.008 0.000 0.894 84 V CB 1.813 33.630 31.823 -0.009 0.000 1.004 84 V HN 0.685 nan 8.190 nan 0.000 0.424 85 R N 2.918 123.405 120.500 -0.021 0.000 2.534 85 R HA 0.816 5.156 4.340 0.000 0.000 0.301 85 R C -1.601 174.678 176.300 -0.035 0.000 0.961 85 R CA -0.720 55.367 56.100 -0.022 0.000 0.871 85 R CB 2.546 32.834 30.300 -0.020 0.000 1.170 85 R HN 0.482 nan 8.270 nan 0.000 0.446 86 V N 3.118 123.017 119.914 -0.026 0.000 2.444 86 V HA 0.301 4.421 4.120 0.000 0.000 0.294 86 V C -0.331 175.752 176.094 -0.018 0.000 1.022 86 V CA -0.694 61.588 62.300 -0.030 0.000 0.850 86 V CB 1.551 33.363 31.823 -0.019 0.000 0.992 86 V HN 0.858 nan 8.190 nan 0.000 0.426 87 E N 5.333 125.521 120.200 -0.020 0.000 2.317 87 E HA 0.620 4.970 4.350 0.000 0.000 0.270 87 E C -1.514 175.094 176.600 0.014 0.000 0.885 87 E CA -0.907 55.492 56.400 -0.002 0.000 0.760 87 E CB 2.979 32.679 29.700 0.001 0.000 1.227 87 E HN 0.507 nan 8.360 nan 0.000 0.434 88 L N 4.177 125.413 121.223 0.021 0.000 2.275 88 L HA 0.367 4.708 4.340 0.000 0.000 0.288 88 L C -1.063 175.831 176.870 0.041 0.000 1.046 88 L CA -0.845 54.015 54.840 0.033 0.000 0.805 88 L CB 0.710 42.784 42.059 0.025 0.000 1.193 88 L HN 0.732 nan 8.230 nan 0.000 0.426 89 L N 6.343 127.602 121.223 0.059 0.000 2.426 89 L HA 0.230 4.570 4.340 0.000 0.000 0.255 89 L C 1.270 178.170 176.870 0.049 0.000 1.080 89 L CA -0.296 54.580 54.840 0.061 0.000 0.960 89 L CB 1.048 43.163 42.059 0.093 0.000 1.326 89 L HN 0.744 nan 8.230 nan 0.000 0.441 90 K N 2.243 122.664 120.400 0.035 0.000 2.032 90 K HA -0.279 4.041 4.320 0.000 0.000 0.218 90 K C 1.948 178.563 176.600 0.024 0.000 1.054 90 K CA 2.245 58.549 56.287 0.027 0.000 0.941 90 K CB 0.081 32.594 32.500 0.020 0.000 0.720 90 K HN 0.662 nan 8.250 nan 0.000 0.449 91 A N 0.907 123.740 122.820 0.022 0.000 1.972 91 A HA -0.182 4.138 4.320 0.000 0.000 0.219 91 A C 1.688 179.282 177.584 0.017 0.000 1.169 91 A CA 1.798 53.845 52.037 0.017 0.000 0.635 91 A CB -0.396 18.612 19.000 0.014 0.000 0.810 91 A HN 0.545 nan 8.150 nan 0.000 0.446 92 E N -0.885 119.329 120.200 0.024 0.000 2.435 92 E HA 0.017 4.367 4.350 0.000 0.000 0.195 92 E C -0.275 176.341 176.600 0.027 0.000 1.029 92 E CA 0.083 56.495 56.400 0.021 0.000 0.865 92 E CB -0.035 29.682 29.700 0.029 0.000 0.833 92 E HN 0.509 nan 8.360 nan 0.000 0.510 93 K N 0.565 120.985 120.400 0.033 0.000 3.150 93 K HA -0.220 4.100 4.320 0.000 0.000 0.267 93 K C -0.282 176.350 176.600 0.054 0.000 1.028 93 K CA 0.393 56.701 56.287 0.036 0.000 0.753 93 K CB -0.982 31.533 32.500 0.026 0.000 1.288 93 K HN 0.053 nan 8.250 nan 0.000 0.473 94 R N -0.056 120.488 120.500 0.074 0.000 2.698 94 R HA 0.489 4.829 4.340 0.000 0.000 0.275 94 R C -1.298 175.081 176.300 0.131 0.000 1.001 94 R CA -0.812 55.361 56.100 0.120 0.000 0.896 94 R CB 1.943 32.336 30.300 0.156 0.000 1.218 94 R HN -0.008 nan 8.270 nan 0.000 0.462 95 V N 3.998 123.993 119.914 0.134 0.000 2.398 95 V HA 0.486 4.606 4.120 0.000 0.000 0.286 95 V C -0.149 175.981 176.094 0.061 0.000 1.026 95 V CA -0.602 61.747 62.300 0.082 0.000 0.868 95 V CB 1.463 33.317 31.823 0.051 0.000 0.982 95 V HN 0.660 nan 8.190 nan 0.000 0.443 96 R N 4.748 125.238 120.500 -0.017 0.000 2.460 96 R HA 0.745 5.085 4.340 0.000 0.000 0.303 96 R C -1.404 174.755 176.300 -0.236 0.000 0.968 96 R CA -0.558 55.387 56.100 -0.259 0.000 0.889 96 R CB 1.247 31.432 30.300 -0.191 0.000 1.123 96 R HN 0.678 nan 8.270 nan 0.000 0.455 97 I N 2.609 122.980 120.570 -0.333 0.000 2.465 97 I HA 0.339 4.509 4.170 0.000 0.000 0.291 97 I C -0.501 175.494 176.117 -0.203 0.000 1.014 97 I CA -0.519 60.665 61.300 -0.194 0.000 1.093 97 I CB 2.083 40.002 38.000 -0.134 0.000 1.267 97 I HN 0.640 nan 8.210 nan 0.000 0.431 98 E N 4.992 125.121 120.200 -0.118 0.000 2.266 98 E HA 0.852 5.202 4.350 0.000 0.000 0.268 98 E C -1.750 174.825 176.600 -0.041 0.000 0.879 98 E CA -0.870 55.481 56.400 -0.080 0.000 0.762 98 E CB 2.219 31.884 29.700 -0.059 0.000 1.199 98 E HN 0.706 nan 8.360 nan 0.000 0.422 99 A N 2.615 125.423 122.820 -0.020 0.000 2.486 99 A HA 0.654 4.974 4.320 0.000 0.000 0.300 99 A C -1.097 176.497 177.584 0.015 0.000 1.048 99 A CA -0.585 51.449 52.037 -0.004 0.000 0.696 99 A CB 2.217 21.212 19.000 -0.009 0.000 1.278 99 A HN 0.479 nan 8.150 nan 0.000 0.405 100 T N 1.362 115.929 114.554 0.021 0.000 2.848 100 T HA 0.608 4.958 4.350 0.000 0.000 0.285 100 T C -0.837 173.879 174.700 0.027 0.000 0.995 100 T CA -0.346 61.776 62.100 0.037 0.000 0.970 100 T CB 1.419 70.317 68.868 0.049 0.000 0.976 100 T HN 0.630 nan 8.240 nan 0.000 0.441 101 V N 3.664 123.588 119.914 0.017 0.000 2.680 101 V HA 0.642 4.762 4.120 0.000 0.000 0.309 101 V C -0.414 175.665 176.094 -0.026 0.000 1.052 101 V CA -0.926 61.373 62.300 -0.001 0.000 0.908 101 V CB 2.195 34.010 31.823 -0.013 0.000 1.001 101 V HN 0.756 nan 8.190 nan 0.000 0.431 102 K N 1.330 121.716 120.400 -0.022 0.000 2.482 102 K HA 0.877 5.197 4.320 0.000 0.000 0.257 102 K C -0.808 175.760 176.600 -0.053 0.000 0.969 102 K CA -0.677 55.569 56.287 -0.069 0.000 0.842 102 K CB 2.493 35.036 32.500 0.071 0.000 1.359 102 K HN 0.765 nan 8.250 nan 0.000 0.441 103 T N 0.095 114.581 114.554 -0.113 0.000 2.654 103 T HA 0.281 4.631 4.350 0.000 0.000 0.303 103 T C -2.041 172.638 174.700 -0.035 0.000 1.656 103 T CA -0.834 61.244 62.100 -0.037 0.000 0.971 103 T CB 1.093 69.934 68.868 -0.045 0.000 1.811 103 T HN 0.490 nan 8.240 nan 0.000 0.483 104 K N 1.138 121.548 120.400 0.017 0.000 2.559 104 K HA 0.793 5.113 4.320 0.000 0.000 0.249 104 K C -0.756 175.846 176.600 0.002 0.000 0.958 104 K CA -0.666 55.646 56.287 0.042 0.000 0.901 104 K CB 1.640 34.193 32.500 0.088 0.000 1.124 104 K HN 0.773 nan 8.250 nan 0.000 0.437 105 A N 2.124 124.929 122.820 -0.025 0.000 2.524 105 A HA 0.396 4.717 4.320 0.000 0.000 0.303 105 A C -0.674 176.876 177.584 -0.057 0.000 1.195 105 A CA -0.671 51.342 52.037 -0.040 0.000 0.651 105 A CB 0.681 19.649 19.000 -0.055 0.000 1.323 105 A HN 0.563 nan 8.150 nan 0.000 0.479 106 E N 0.091 120.243 120.200 -0.081 0.000 2.474 106 E HA 0.209 4.559 4.350 0.000 0.000 0.194 106 E C 0.292 176.801 176.600 -0.151 0.000 1.041 106 E CA 1.032 57.372 56.400 -0.100 0.000 0.874 106 E CB 0.460 30.100 29.700 -0.100 0.000 0.914 106 E HN 0.742 nan 8.360 nan 0.000 0.498 107 T N -3.197 111.253 114.554 -0.174 0.000 2.864 107 T HA 0.677 5.027 4.350 0.000 0.000 0.299 107 T C 0.501 175.119 174.700 -0.137 0.000 1.166 107 T CA -0.767 61.215 62.100 -0.196 0.000 1.007 107 T CB 1.602 70.260 68.868 -0.350 0.000 1.219 107 T HN -0.004 nan 8.240 nan 0.000 0.506 108 G N -0.442 108.287 108.800 -0.118 0.000 2.599 108 G HA2 0.479 4.439 3.960 0.000 0.000 0.264 108 G HA3 0.479 4.439 3.960 0.000 0.000 0.264 108 G C 0.579 175.426 174.900 -0.089 0.000 1.200 108 G CA -0.271 44.763 45.100 -0.109 0.000 0.896 108 G HN 1.599 nan 8.290 nan 0.000 0.536 109 V N -1.973 117.885 119.914 -0.094 0.000 2.940 109 V HA 0.322 4.442 4.120 0.000 0.000 0.366 109 V C 1.080 177.141 176.094 -0.055 0.000 1.353 109 V CA -0.130 62.129 62.300 -0.069 0.000 1.232 109 V CB -0.054 31.723 31.823 -0.076 0.000 1.278 109 V HN 0.575 nan 8.190 nan 0.000 0.546 110 E N 0.638 120.799 120.200 -0.064 0.000 2.077 110 E HA -0.106 4.244 4.350 0.000 0.000 0.193 110 E C 1.993 178.568 176.600 -0.042 0.000 0.989 110 E CA 1.736 58.100 56.400 -0.059 0.000 0.800 110 E CB -0.258 29.384 29.700 -0.096 0.000 0.746 110 E HN 0.427 nan 8.360 nan 0.000 0.452 111 M N 0.400 119.976 119.600 -0.039 0.000 2.159 111 M HA -0.120 4.360 4.480 0.000 0.000 0.263 111 M C 1.838 178.127 176.300 -0.019 0.000 1.063 111 M CA 1.428 56.712 55.300 -0.027 0.000 1.110 111 M CB -0.758 31.830 32.600 -0.020 0.000 1.374 111 M HN 0.013 nan 8.290 nan 0.000 0.411 112 E N 0.552 120.741 120.200 -0.019 0.000 2.077 112 E HA -0.068 4.282 4.350 0.000 0.000 0.193 112 E C 2.150 178.743 176.600 -0.011 0.000 0.989 112 E CA 1.686 58.078 56.400 -0.014 0.000 0.800 112 E CB -0.372 29.319 29.700 -0.015 0.000 0.746 112 E HN 0.506 nan 8.360 nan 0.000 0.452 113 A N 0.455 123.269 122.820 -0.010 0.000 1.873 113 A HA -0.154 4.166 4.320 0.000 0.000 0.215 113 A C 2.087 179.669 177.584 -0.003 0.000 1.186 113 A CA 1.351 53.387 52.037 -0.002 0.000 0.616 113 A CB -0.327 18.679 19.000 0.010 0.000 0.823 113 A HN 0.121 nan 8.150 nan 0.000 0.442 114 M N -0.277 119.319 119.600 -0.006 0.000 2.117 114 M HA -0.112 4.368 4.480 0.000 0.000 0.262 114 M C 2.210 178.505 176.300 -0.009 0.000 1.065 114 M CA 2.065 57.361 55.300 -0.006 0.000 1.114 114 M CB -1.891 30.701 32.600 -0.012 0.000 1.361 114 M HN 0.440 nan 8.290 nan 0.000 0.408 115 T N 1.149 115.697 114.554 -0.011 0.000 2.746 115 T HA -0.045 4.305 4.350 0.000 0.000 0.267 115 T C 1.926 176.621 174.700 -0.009 0.000 1.039 115 T CA 1.569 63.663 62.100 -0.010 0.000 1.142 115 T CB -0.341 68.521 68.868 -0.010 0.000 0.866 115 T HN 0.482 nan 8.240 nan 0.000 0.444 116 A N 0.687 123.502 122.820 -0.008 0.000 1.883 116 A HA -0.161 4.159 4.320 0.000 0.000 0.217 116 A C 2.716 180.292 177.584 -0.013 0.000 1.186 116 A CA 1.699 53.731 52.037 -0.008 0.000 0.624 116 A CB -1.371 17.625 19.000 -0.007 0.000 0.822 116 A HN 0.633 nan 8.150 nan 0.000 0.444 117 C N -1.218 118.072 119.300 -0.017 0.000 2.432 117 C HA 0.078 4.538 4.460 0.000 0.000 0.277 117 C C 3.351 178.329 174.990 -0.020 0.000 1.249 117 C CA 0.764 59.765 59.018 -0.028 0.000 1.725 117 C CB -1.364 26.355 27.740 -0.035 0.000 2.028 117 C HN 0.711 nan 8.230 nan 0.000 0.477 118 A N 0.295 123.108 122.820 -0.012 0.000 1.877 118 A HA -0.115 4.205 4.320 0.000 0.000 0.216 118 A C 2.252 179.834 177.584 -0.004 0.000 1.186 118 A CA 2.264 54.296 52.037 -0.007 0.000 0.620 118 A CB -0.751 18.244 19.000 -0.008 0.000 0.822 118 A HN 0.379 nan 8.150 nan 0.000 0.443 119 V N -0.249 119.663 119.914 -0.003 0.000 2.548 119 V HA -0.171 3.949 4.120 0.000 0.000 0.249 119 V C 2.985 179.085 176.094 0.010 0.000 1.055 119 V CA 1.646 63.948 62.300 0.003 0.000 1.065 119 V CB -1.164 30.660 31.823 0.002 0.000 0.681 119 V HN 0.612 nan 8.190 nan 0.000 0.462 120 A N 0.285 123.107 122.820 0.003 0.000 1.902 120 A HA -0.103 4.217 4.320 0.000 0.000 0.217 120 A C 2.442 180.035 177.584 0.015 0.000 1.181 120 A CA 2.021 54.061 52.037 0.004 0.000 0.623 120 A CB -0.743 18.251 19.000 -0.011 0.000 0.818 120 A HN 0.547 nan 8.150 nan 0.000 0.443 121 A N -0.304 122.524 122.820 0.012 0.000 1.902 121 A HA -0.038 4.282 4.320 0.000 0.000 0.217 121 A C 2.154 179.778 177.584 0.067 0.000 1.181 121 A CA 1.480 53.536 52.037 0.032 0.000 0.623 121 A CB -0.618 18.395 19.000 0.021 0.000 0.818 121 A HN 0.467 nan 8.150 nan 0.000 0.443 122 L N -0.672 120.580 121.223 0.048 0.000 2.131 122 L HA -0.161 4.179 4.340 0.000 0.000 0.210 122 L C 2.702 179.648 176.870 0.126 0.000 1.092 122 L CA 1.696 56.579 54.840 0.072 0.000 0.759 122 L CB -0.641 41.434 42.059 0.028 0.000 0.903 122 L HN 0.354 nan 8.230 nan 0.000 0.435 123 T N -1.045 113.556 114.554 0.079 0.000 2.857 123 T HA -0.111 4.239 4.350 0.000 0.000 0.266 123 T C 2.006 176.748 174.700 0.069 0.000 1.048 123 T CA 0.983 63.123 62.100 0.067 0.000 1.139 123 T CB -0.068 68.822 68.868 0.036 0.000 0.874 123 T HN 0.045 nan 8.240 nan 0.000 0.455 124 V N 0.720 120.678 119.914 0.073 0.000 2.332 124 V HA -0.193 3.927 4.120 0.000 0.000 0.248 124 V C 2.009 178.150 176.094 0.078 0.000 1.055 124 V CA 1.655 63.992 62.300 0.062 0.000 1.038 124 V CB -0.693 31.168 31.823 0.063 0.000 0.651 124 V HN 0.518 nan 8.190 nan 0.000 0.450 125 Y N 1.468 121.773 120.300 0.009 0.000 2.145 125 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 125 Y C 2.370 178.275 175.900 0.008 0.000 1.145 125 Y CA 2.276 60.383 58.100 0.011 0.000 1.148 125 Y CB -0.446 38.021 38.460 0.012 0.000 0.981 125 Y HN 0.424 nan 8.280 nan 0.000 0.507 126 D N -0.658 119.797 120.400 0.091 0.000 2.149 126 D HA -0.193 4.447 4.640 0.000 0.000 0.198 126 D C 1.787 178.048 176.300 -0.066 0.000 0.990 126 D CA 1.578 55.581 54.000 0.006 0.000 0.839 126 D CB -0.073 40.769 40.800 0.070 0.000 0.948 126 D HN 0.272 nan 8.370 nan 0.000 0.460 127 M N -0.498 119.076 119.600 -0.043 0.000 2.562 127 M HA 0.116 4.596 4.480 0.000 0.000 0.257 127 M C 1.193 177.451 176.300 -0.071 0.000 1.099 127 M CA 0.658 55.932 55.300 -0.043 0.000 1.099 127 M CB 0.071 32.661 32.600 -0.016 0.000 1.427 127 M HN 0.194 nan 8.290 nan 0.000 0.489 128 L N -0.668 120.482 121.223 -0.123 0.000 3.039 128 L HA 0.068 4.408 4.340 0.000 0.000 0.269 128 L C 1.926 178.673 176.870 -0.206 0.000 1.169 128 L CA -0.038 54.726 54.840 -0.128 0.000 0.986 128 L CB 0.101 42.109 42.059 -0.085 0.000 1.377 128 L HN 0.224 nan 8.230 nan 0.000 0.575 129 K N 1.096 121.280 120.400 -0.360 0.000 2.281 129 K HA -0.081 4.239 4.320 0.000 0.000 0.203 129 K C 1.768 178.240 176.600 -0.213 0.000 1.046 129 K CA 1.369 57.388 56.287 -0.446 0.000 0.938 129 K CB -0.234 31.833 32.500 -0.721 0.000 0.737 129 K HN 0.180 nan 8.250 nan 0.000 0.458 130 A N 1.303 124.036 122.820 -0.145 0.000 2.067 130 A HA 0.057 4.377 4.320 0.000 0.000 0.219 130 A C 2.339 179.883 177.584 -0.067 0.000 1.158 130 A CA 1.408 53.395 52.037 -0.084 0.000 0.661 130 A CB -0.487 18.476 19.000 -0.062 0.000 0.801 130 A HN 0.520 nan 8.150 nan 0.000 0.452 131 A N -1.532 121.243 122.820 -0.075 0.000 1.943 131 A HA 0.416 4.736 4.320 0.000 0.000 0.213 131 A C 0.884 178.441 177.584 -0.046 0.000 1.181 131 A CA 1.109 53.116 52.037 -0.051 0.000 0.653 131 A CB 0.104 19.078 19.000 -0.045 0.000 0.833 131 A HN 0.426 nan 8.150 nan 0.000 0.451 132 S N -1.153 114.507 115.700 -0.068 0.000 2.652 132 S HA 0.292 4.762 4.470 0.000 0.000 0.273 132 S C -0.209 174.353 174.600 -0.064 0.000 1.172 132 S CA -0.660 57.515 58.200 -0.041 0.000 1.009 132 S CB 1.637 64.828 63.200 -0.015 0.000 1.094 132 S HN 0.353 nan 8.310 nan 0.000 0.471 133 K N 1.355 121.743 120.400 -0.019 0.000 2.426 133 K HA 0.077 4.397 4.320 0.000 0.000 0.193 133 K C 1.633 178.339 176.600 0.176 0.000 1.028 133 K CA 0.311 56.619 56.287 0.035 0.000 1.047 133 K CB 0.111 32.645 32.500 0.057 0.000 0.821 133 K HN 0.713 nan 8.250 nan 0.000 0.513 134 G N 1.011 109.881 108.800 0.117 0.000 2.985 134 G HA2 0.056 4.016 3.960 0.000 0.000 0.209 134 G HA3 0.056 4.016 3.960 0.000 0.000 0.209 134 G C 0.462 175.455 174.900 0.155 0.000 1.165 134 G CA -0.294 44.881 45.100 0.124 0.000 0.776 134 G HN 0.048 nan 8.290 nan 0.000 0.541 135 L N 0.875 122.229 121.223 0.218 0.000 2.529 135 L HA 0.150 4.490 4.340 0.000 0.000 0.287 135 L C -0.024 176.982 176.870 0.226 0.000 1.241 135 L CA 0.038 55.013 54.840 0.224 0.000 0.857 135 L CB 0.895 43.106 42.059 0.254 0.000 1.113 135 L HN -0.160 nan 8.230 nan 0.000 0.504 136 V N 4.227 124.223 119.914 0.136 0.000 2.604 136 V HA 0.367 4.487 4.120 0.000 0.000 0.305 136 V C 0.100 176.239 176.094 0.074 0.000 1.043 136 V CA -0.491 61.853 62.300 0.072 0.000 0.888 136 V CB 2.152 34.004 31.823 0.048 0.000 0.995 136 V HN 0.469 nan 8.190 nan 0.000 0.429 137 I N 3.963 124.552 120.570 0.031 0.000 2.269 137 I HA 0.126 4.296 4.170 0.000 0.000 0.293 137 I C 1.640 177.791 176.117 0.058 0.000 1.106 137 I CA 0.068 61.399 61.300 0.051 0.000 1.248 137 I CB 1.355 39.358 38.000 0.006 0.000 1.444 137 I HN 0.890 nan 8.210 nan 0.000 0.497 138 S N 5.255 121.011 115.700 0.093 0.000 2.356 138 S HA -0.142 4.328 4.470 0.000 0.000 0.223 138 S C 0.610 175.257 174.600 0.079 0.000 1.032 138 S CA 0.618 58.861 58.200 0.072 0.000 1.005 138 S CB -0.142 63.091 63.200 0.054 0.000 0.867 138 S HN 0.754 nan 8.310 nan 0.000 0.449 139 Q N -1.082 118.807 119.800 0.148 0.000 2.522 139 Q HA 0.734 5.074 4.340 0.000 0.000 0.285 139 Q C -2.123 173.981 176.000 0.172 0.000 0.982 139 Q CA -1.175 54.714 55.803 0.144 0.000 0.805 139 Q CB 2.164 30.983 28.738 0.134 0.000 1.457 139 Q HN 0.079 nan 8.270 nan 0.000 0.394 140 V N 1.288 121.270 119.914 0.113 0.000 2.569 140 V HA 0.722 4.842 4.120 0.000 0.000 0.301 140 V C -0.782 175.362 176.094 0.083 0.000 1.044 140 V CA -0.585 61.764 62.300 0.082 0.000 0.874 140 V CB 1.551 33.397 31.823 0.039 0.000 1.002 140 V HN 0.868 nan 8.190 nan 0.000 0.424 141 R N 3.601 124.161 120.500 0.099 0.000 2.680 141 R HA 0.743 5.083 4.340 0.000 0.000 0.269 141 R C -1.904 174.470 176.300 0.123 0.000 1.026 141 R CA -0.976 55.190 56.100 0.109 0.000 0.889 141 R CB 2.035 32.423 30.300 0.147 0.000 1.241 141 R HN 0.494 nan 8.270 nan 0.000 0.463 142 L N 2.054 123.358 121.223 0.135 0.000 2.397 142 L HA 0.265 4.605 4.340 0.000 0.000 0.271 142 L C 0.196 177.286 176.870 0.368 0.000 1.148 142 L CA -0.018 54.935 54.840 0.189 0.000 0.825 142 L CB 0.956 43.058 42.059 0.071 0.000 1.117 142 L HN 0.832 nan 8.230 nan 0.000 0.456 143 L N 3.323 124.748 121.223 0.336 0.000 2.547 143 L HA 0.282 4.622 4.340 0.000 0.000 0.218 143 L C 0.121 177.189 176.870 0.331 0.000 1.048 143 L CA -0.150 54.859 54.840 0.281 0.000 0.859 143 L CB 0.104 42.264 42.059 0.170 0.000 1.128 143 L HN 0.630 nan 8.230 nan 0.000 0.483 144 H N 0.688 119.928 119.070 0.283 0.000 3.037 144 H HA 0.433 4.989 4.556 0.000 0.000 0.336 144 H C -1.806 173.685 175.328 0.273 0.000 1.323 144 H CA -0.658 55.546 56.048 0.260 0.000 1.159 144 H CB 2.520 32.343 29.762 0.101 0.000 1.882 144 H HN -0.014 nan 8.280 nan 0.000 0.535 145 K N 2.292 122.359 120.400 -0.555 0.000 2.578 145 K HA 0.773 5.093 4.320 0.000 0.000 0.269 145 K C -2.272 174.049 176.600 -0.465 0.000 0.941 145 K CA -0.282 55.794 56.287 -0.351 0.000 0.847 145 K CB 1.673 34.118 32.500 -0.092 0.000 1.397 145 K HN 0.696 nan 8.250 nan 0.000 0.422 146 A N 0.985 123.672 122.820 -0.222 0.000 2.594 146 A HA 0.979 5.299 4.320 0.000 0.000 0.291 146 A C -0.036 177.517 177.584 -0.051 0.000 1.105 146 A CA -0.416 51.582 52.037 -0.065 0.000 0.694 146 A CB 1.009 20.081 19.000 0.120 0.000 1.291 146 A HN 2.042 nan 8.150 nan 0.000 0.410 147 G N -1.028 107.780 108.800 0.013 0.000 2.555 147 G HA2 0.621 4.581 3.960 0.000 0.000 0.686 147 G HA3 0.621 4.581 3.960 0.000 0.000 0.686 147 G C 1.016 175.908 174.900 -0.013 0.000 1.275 147 G CA 0.618 45.720 45.100 0.003 0.000 0.871 147 G HN 3.097 nan 8.290 nan 0.000 0.603 148 G N -0.323 108.471 108.800 -0.010 0.000 2.750 148 G HA2 0.028 3.988 3.960 0.000 0.000 0.228 148 G HA3 0.028 3.988 3.960 0.000 0.000 0.228 148 G C 1.025 175.923 174.900 -0.003 0.000 1.367 148 G CA 0.911 45.999 45.100 -0.019 0.000 0.871 148 G HN 1.712 nan 8.290 nan 0.000 0.560 149 K N -0.129 120.265 120.400 -0.010 0.000 2.001 149 K HA -0.072 4.248 4.320 0.000 0.000 0.208 149 K C 3.022 179.625 176.600 0.006 0.000 1.048 149 K CA 2.405 58.692 56.287 -0.001 0.000 0.932 149 K CB -0.418 32.078 32.500 -0.007 0.000 0.715 149 K HN 0.854 nan 8.250 nan 0.000 0.437 150 S N -0.388 115.312 115.700 0.001 0.000 2.419 150 S HA 0.029 4.499 4.470 0.000 0.000 0.233 150 S C 1.312 175.932 174.600 0.033 0.000 1.016 150 S CA 0.699 58.907 58.200 0.014 0.000 0.974 150 S CB -0.740 62.462 63.200 0.002 0.000 0.786 150 S HN 0.693 nan 8.310 nan 0.000 0.492 151 G N 1.352 110.168 108.800 0.027 0.000 2.528 151 G HA2 -0.312 3.648 3.960 0.000 0.000 0.262 151 G HA3 -0.312 3.648 3.960 0.000 0.000 0.262 151 G C -0.387 174.545 174.900 0.053 0.000 1.200 151 G CA 0.172 45.298 45.100 0.043 0.000 0.951 151 G HN 0.728 nan 8.290 nan 0.000 0.566 152 E N -0.265 119.978 120.200 0.071 0.000 2.376 152 E HA 0.472 4.822 4.350 0.000 0.000 0.266 152 E C -0.591 176.084 176.600 0.124 0.000 1.009 152 E CA 0.122 56.567 56.400 0.076 0.000 0.902 152 E CB 0.371 30.131 29.700 0.101 0.000 0.972 152 E HN 0.721 nan 8.360 nan 0.000 0.439 153 W N 4.785 126.011 121.300 -0.123 0.000 3.129 153 W HA 0.494 5.154 4.660 0.000 0.000 0.333 153 W C -1.454 175.039 176.519 -0.043 0.000 1.141 153 W CA -0.809 56.491 57.345 -0.076 0.000 1.224 153 W CB 1.201 30.606 29.460 -0.092 0.000 1.393 153 W HN 0.491 nan 8.180 nan 0.000 0.499 154 R N 4.508 124.416 120.500 -0.986 0.000 2.584 154 R HA 0.431 4.771 4.340 0.000 0.000 0.276 154 R C -0.772 174.710 176.300 -1.364 0.000 1.046 154 R CA -1.023 54.590 56.100 -0.812 0.000 0.906 154 R CB 1.870 32.016 30.300 -0.256 0.000 1.215 154 R HN 0.724 nan 8.270 nan 0.000 0.449 155 R N 2.862 122.746 120.500 -1.027 0.000 2.537 155 R HA -0.007 4.333 4.340 0.000 0.000 0.280 155 R C 0.164 176.274 176.300 -0.316 0.000 1.058 155 R CA 0.098 55.840 56.100 -0.597 0.000 1.057 155 R CB 0.634 30.874 30.300 -0.100 0.000 0.973 155 R HN 0.711 nan 8.270 nan 0.000 0.438 156 E N 0.000 120.077 120.200 -0.204 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 156 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440