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 3bp5_1_B DATA FIRST_RESID 19 DATA SEQUENCE MLFTVTAPKE VYTVDVGSSV SLEcDFDRRE cTELEGIRAS LQKVENDTSL DATA SEQUENCE QSERATLLEE QLPLGKALFH IPSVQVRDSG QYRcLVIcGA AWDYKYLTVK DATA SEQUENCE VKASYMRIDT RILEVPGTGE VQLTcQARGY PLAEVSWQNV SVPANTSHIR DATA SEQUENCE TPEGLYQVTS VLRLKPQPSR NFScMFWNAH MKELTSAIID P 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.368 176.300 0.113 0.000 1.140 19 M CA 0.000 55.353 55.300 0.088 0.000 0.988 19 M CB 0.000 32.656 32.600 0.093 0.000 1.302 20 L N 1.884 123.174 121.223 0.113 0.000 2.888 20 L HA 0.354 4.693 4.340 -0.001 0.000 0.237 20 L C -0.178 176.762 176.870 0.116 0.000 1.288 20 L CA -0.108 54.784 54.840 0.088 0.000 1.110 20 L CB -0.740 41.349 42.059 0.051 0.000 1.441 20 L HN 0.521 nan 8.230 nan 0.000 0.474 21 F N 2.376 122.336 119.950 0.018 0.000 2.541 21 F HA 0.220 4.747 4.527 -0.000 0.000 0.378 21 F C 0.929 176.733 175.800 0.006 0.000 1.068 21 F CA -0.489 57.531 58.000 0.034 0.000 1.199 21 F CB 0.470 39.500 39.000 0.050 0.000 1.091 21 F HN 0.118 nan 8.300 nan 0.000 0.555 22 T N 3.154 117.301 114.554 -0.679 0.000 2.916 22 T HA 0.792 5.141 4.350 -0.001 0.000 0.292 22 T C -1.138 173.162 174.700 -0.667 0.000 1.064 22 T CA -0.938 60.815 62.100 -0.578 0.000 1.011 22 T CB 1.584 70.278 68.868 -0.290 0.000 1.152 22 T HN 0.364 nan 8.240 nan 0.000 0.510 23 V N 2.103 121.783 119.914 -0.389 0.000 2.604 23 V HA 0.748 4.868 4.120 -0.001 0.000 0.305 23 V C 0.281 176.301 176.094 -0.124 0.000 1.043 23 V CA -0.674 61.519 62.300 -0.178 0.000 0.888 23 V CB 1.941 33.728 31.823 -0.059 0.000 0.995 23 V HN 1.321 nan 8.190 nan 0.000 0.429 24 T N 1.241 115.760 114.554 -0.058 0.000 2.912 24 T HA 0.864 5.213 4.350 -0.001 0.000 0.288 24 T C -0.416 174.288 174.700 0.007 0.000 1.030 24 T CA -0.705 61.365 62.100 -0.050 0.000 1.020 24 T CB 2.083 70.918 68.868 -0.055 0.000 1.056 24 T HN 1.030 nan 8.240 nan 0.000 0.480 25 A N 3.155 125.980 122.820 0.009 0.000 2.293 25 A HA 0.649 4.968 4.320 -0.001 0.000 0.312 25 A C -1.325 176.286 177.584 0.045 0.000 1.309 25 A CA -1.722 50.352 52.037 0.062 0.000 0.839 25 A CB 0.682 19.730 19.000 0.081 0.000 1.155 25 A HN 0.725 nan 8.150 nan 0.000 0.501 26 P HA -0.060 nan 4.420 nan 0.000 0.223 26 P C 0.163 177.458 177.300 -0.008 0.000 1.151 26 P CA 1.120 64.229 63.100 0.014 0.000 0.787 26 P CB 0.318 32.028 31.700 0.018 0.000 0.788 27 K N -0.149 120.254 120.400 0.005 0.000 2.507 27 K HA 0.210 4.529 4.320 -0.001 0.000 0.251 27 K C 0.531 177.127 176.600 -0.007 0.000 0.943 27 K CA -0.375 55.849 56.287 -0.105 0.000 0.794 27 K CB 1.940 34.229 32.500 -0.351 0.000 1.188 27 K HN -0.286 nan 8.250 nan 0.000 0.428 28 E N 1.314 121.506 120.200 -0.014 0.000 2.251 28 E HA 0.062 4.412 4.350 -0.001 0.000 0.194 28 E C -0.363 176.311 176.600 0.124 0.000 0.964 28 E CA 0.318 56.769 56.400 0.085 0.000 0.868 28 E CB 0.898 30.637 29.700 0.065 0.000 0.828 28 E HN 0.193 nan 8.360 nan 0.000 0.481 29 V N 1.360 121.286 119.914 0.019 0.000 2.531 29 V HA 0.279 4.398 4.120 -0.001 0.000 0.301 29 V C -1.221 174.847 176.094 -0.042 0.000 1.034 29 V CA -0.758 61.583 62.300 0.068 0.000 0.865 29 V CB 0.942 32.788 31.823 0.038 0.000 0.995 29 V HN 0.071 nan 8.190 nan 0.000 0.424 30 Y N 1.668 121.989 120.300 0.034 0.000 2.335 30 Y HA 0.560 5.110 4.550 -0.001 0.000 0.338 30 Y C 0.716 176.629 175.900 0.023 0.000 0.977 30 Y CA -0.543 57.569 58.100 0.019 0.000 1.114 30 Y CB 2.222 40.681 38.460 -0.001 0.000 1.182 30 Y HN 0.535 nan 8.280 nan 0.000 0.463 31 T N 4.112 118.743 114.554 0.128 0.000 2.758 31 T HA 0.561 4.910 4.350 -0.001 0.000 0.285 31 T C -0.715 174.040 174.700 0.093 0.000 0.981 31 T CA -0.618 61.540 62.100 0.097 0.000 0.965 31 T CB 0.651 69.554 68.868 0.058 0.000 0.927 31 T HN 0.287 nan 8.240 nan 0.000 0.448 32 V N 3.282 123.246 119.914 0.082 0.000 2.656 32 V HA 0.353 4.472 4.120 -0.001 0.000 0.307 32 V C -0.183 175.933 176.094 0.037 0.000 1.051 32 V CA -1.166 61.167 62.300 0.055 0.000 0.893 32 V CB 2.093 33.936 31.823 0.033 0.000 0.999 32 V HN 0.801 nan 8.190 nan 0.000 0.426 33 D N 2.393 122.807 120.400 0.024 0.000 2.390 33 D HA 0.202 4.841 4.640 -0.001 0.000 0.249 33 D C 0.053 176.348 176.300 -0.008 0.000 1.144 33 D CA 0.039 54.047 54.000 0.013 0.000 0.880 33 D CB 2.075 42.880 40.800 0.009 0.000 1.182 33 D HN 0.263 nan 8.370 nan 0.000 0.451 34 V N 2.166 122.068 119.914 -0.020 0.000 2.617 34 V HA 0.246 4.366 4.120 -0.001 0.000 0.304 34 V C 1.579 177.651 176.094 -0.038 0.000 1.040 34 V CA 1.318 63.590 62.300 -0.047 0.000 1.149 34 V CB 0.631 32.410 31.823 -0.073 0.000 0.914 34 V HN 0.987 nan 8.190 nan 0.000 0.487 35 G N 3.647 112.423 108.800 -0.039 0.000 2.176 35 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.232 35 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.232 35 G C 0.207 175.095 174.900 -0.020 0.000 0.986 35 G CA 0.262 45.345 45.100 -0.029 0.000 0.643 35 G HN 1.349 nan 8.290 nan 0.000 0.522 36 S N -0.457 115.229 115.700 -0.022 0.000 2.689 36 S HA 0.864 5.333 4.470 -0.001 0.000 0.306 36 S C 0.241 174.817 174.600 -0.040 0.000 1.104 36 S CA 0.568 58.759 58.200 -0.015 0.000 0.973 36 S CB 2.118 65.316 63.200 -0.003 0.000 1.121 36 S HN 1.742 nan 8.310 nan 0.000 0.523 37 S N 0.093 115.768 115.700 -0.042 0.000 2.669 37 S HA 0.734 5.203 4.470 -0.001 0.000 0.270 37 S C -0.332 174.182 174.600 -0.144 0.000 1.225 37 S CA -0.649 57.465 58.200 -0.143 0.000 0.991 37 S CB 1.096 64.209 63.200 -0.145 0.000 0.987 37 S HN 1.336 nan 8.310 nan 0.000 0.552 38 V N 0.571 120.331 119.914 -0.257 0.000 2.789 38 V HA 0.683 4.802 4.120 -0.001 0.000 0.311 38 V C -1.027 174.923 176.094 -0.240 0.000 1.073 38 V CA -0.505 61.681 62.300 -0.190 0.000 0.921 38 V CB 2.456 34.153 31.823 -0.211 0.000 1.009 38 V HN 1.046 nan 8.190 nan 0.000 0.426 39 S N 7.041 122.677 115.700 -0.107 0.000 2.601 39 S HA 0.577 5.047 4.470 -0.001 0.000 0.312 39 S C -0.604 173.927 174.600 -0.115 0.000 1.107 39 S CA -0.383 57.793 58.200 -0.040 0.000 1.129 39 S CB 0.602 63.859 63.200 0.096 0.000 0.982 39 S HN 0.585 nan 8.310 nan 0.000 0.469 40 L N 4.197 125.297 121.223 -0.206 0.000 2.290 40 L HA 0.419 4.758 4.340 -0.001 0.000 0.284 40 L C 0.524 177.439 176.870 0.075 0.000 1.078 40 L CA -0.306 54.338 54.840 -0.327 0.000 0.815 40 L CB 0.544 42.374 42.059 -0.382 0.000 1.162 40 L HN 0.594 nan 8.230 nan 0.000 0.435 41 E N 2.677 122.979 120.200 0.170 0.000 2.212 41 E HA 0.626 4.975 4.350 -0.001 0.000 0.268 41 E C -1.502 175.235 176.600 0.228 0.000 0.902 41 E CA -0.848 55.670 56.400 0.197 0.000 0.779 41 E CB 2.114 31.908 29.700 0.158 0.000 1.172 41 E HN 0.373 nan 8.360 nan 0.000 0.409 42 c N 2.322 121.061 118.600 0.232 0.000 2.535 42 c HA 0.393 4.962 4.570 -0.001 0.000 0.319 42 c C -0.793 173.418 174.090 0.202 0.000 1.171 42 c CA -0.894 55.567 56.329 0.220 0.000 1.394 42 c CB 1.157 43.836 42.510 0.282 0.000 1.990 42 c HN 0.774 nan 8.230 nan 0.000 0.466 43 D N 1.919 122.387 120.400 0.112 0.000 2.253 43 D HA 0.689 5.328 4.640 -0.001 0.000 0.249 43 D C -0.438 175.912 176.300 0.084 0.000 1.049 43 D CA 0.105 54.113 54.000 0.014 0.000 0.929 43 D CB 1.291 42.053 40.800 -0.063 0.000 1.176 43 D HN 0.517 nan 8.370 nan 0.000 0.437 44 F N -1.694 118.259 119.950 0.005 0.000 2.664 44 F HA 0.409 4.935 4.527 -0.002 0.000 0.317 44 F C -0.539 175.259 175.800 -0.002 0.000 1.108 44 F CA -1.375 56.600 58.000 -0.042 0.000 0.957 44 F CB 0.998 40.061 39.000 0.104 0.000 1.365 44 F HN -0.080 nan 8.300 nan 0.000 0.475 45 D N 1.288 121.791 120.400 0.173 0.000 2.339 45 D HA 0.257 4.897 4.640 -0.001 0.000 0.241 45 D C 0.778 177.285 176.300 0.345 0.000 1.183 45 D CA -0.101 53.984 54.000 0.141 0.000 0.859 45 D CB 0.833 41.669 40.800 0.059 0.000 1.067 45 D HN 0.474 nan 8.370 nan 0.000 0.484 46 R N 3.072 123.673 120.500 0.167 0.000 2.200 46 R HA 0.087 4.426 4.340 -0.001 0.000 0.208 46 R C 1.558 177.948 176.300 0.150 0.000 1.033 46 R CA 0.434 56.648 56.100 0.190 0.000 1.000 46 R CB 0.116 30.451 30.300 0.058 0.000 0.906 46 R HN 0.441 nan 8.270 nan 0.000 0.462 47 R N 0.229 120.795 120.500 0.110 0.000 2.193 47 R HA 0.001 4.340 4.340 -0.001 0.000 0.213 47 R C 1.354 177.716 176.300 0.104 0.000 1.055 47 R CA 0.646 56.796 56.100 0.083 0.000 0.995 47 R CB 0.177 30.508 30.300 0.052 0.000 0.893 47 R HN 0.021 nan 8.270 nan 0.000 0.459 48 E N -0.862 119.432 120.200 0.158 0.000 2.472 48 E HA 0.029 4.378 4.350 -0.001 0.000 0.196 48 E C -0.336 176.375 176.600 0.186 0.000 1.033 48 E CA 0.233 56.737 56.400 0.174 0.000 0.886 48 E CB 0.763 30.587 29.700 0.207 0.000 0.944 48 E HN 0.083 nan 8.360 nan 0.000 0.492 49 c N 2.044 120.770 118.600 0.210 0.000 3.335 49 c HA 0.239 4.808 4.570 -0.001 0.000 0.217 49 c C 1.856 176.016 174.090 0.118 0.000 1.330 49 c CA -0.084 56.314 56.329 0.114 0.000 1.470 49 c CB -1.366 41.190 42.510 0.077 0.000 1.806 49 c HN 0.359 nan 8.230 nan 0.000 0.468 50 T N -0.696 113.905 114.554 0.078 0.000 2.904 50 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 50 T C 0.757 175.484 174.700 0.046 0.000 1.059 50 T CA 0.840 62.978 62.100 0.064 0.000 1.137 50 T CB -0.299 68.597 68.868 0.046 0.000 0.879 50 T HN 0.883 nan 8.240 nan 0.000 0.467 51 E N 2.373 122.587 120.200 0.023 0.000 1.800 51 E HA 0.164 4.513 4.350 -0.001 0.000 0.262 51 E C 0.822 177.422 176.600 0.001 0.000 1.219 51 E CA -0.249 56.153 56.400 0.003 0.000 1.051 51 E CB -0.017 29.672 29.700 -0.017 0.000 1.074 51 E HN 0.374 nan 8.360 nan 0.000 0.433 52 L N 1.846 123.084 121.223 0.025 0.000 2.376 52 L HA -0.142 4.197 4.340 -0.001 0.000 0.219 52 L C 1.265 178.139 176.870 0.005 0.000 1.133 52 L CA 1.013 55.874 54.840 0.035 0.000 0.816 52 L CB 0.092 42.188 42.059 0.062 0.000 0.933 52 L HN 0.409 nan 8.230 nan 0.000 0.449 53 E N -0.302 119.895 120.200 -0.004 0.000 2.106 53 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 53 E C 1.654 178.238 176.600 -0.027 0.000 0.984 53 E CA 1.139 57.532 56.400 -0.012 0.000 0.806 53 E CB -0.278 29.416 29.700 -0.009 0.000 0.750 53 E HN 0.399 nan 8.360 nan 0.000 0.458 54 G N 0.459 109.233 108.800 -0.043 0.000 3.609 54 G HA2 0.195 4.155 3.960 -0.001 0.000 0.280 54 G HA3 0.195 4.155 3.960 -0.001 0.000 0.280 54 G C 0.010 174.852 174.900 -0.096 0.000 1.155 54 G CA -0.476 44.587 45.100 -0.061 0.000 0.876 54 G HN 0.144 nan 8.290 nan 0.000 0.535 55 I N 0.413 120.922 120.570 -0.101 0.000 2.474 55 I HA 0.464 4.633 4.170 -0.001 0.000 0.287 55 I C -0.524 175.526 176.117 -0.111 0.000 1.048 55 I CA -0.849 60.356 61.300 -0.158 0.000 1.383 55 I CB 0.745 38.631 38.000 -0.190 0.000 1.412 55 I HN 0.011 nan 8.210 nan 0.000 0.531 56 R N 6.223 126.658 120.500 -0.108 0.000 2.468 56 R HA 0.550 4.889 4.340 -0.001 0.000 0.302 56 R C -1.085 175.214 176.300 -0.001 0.000 1.041 56 R CA -0.453 55.622 56.100 -0.042 0.000 0.899 56 R CB 1.815 32.095 30.300 -0.033 0.000 1.167 56 R HN 0.661 nan 8.270 nan 0.000 0.483 57 A N 1.879 124.724 122.820 0.042 0.000 2.304 57 A HA 0.740 5.060 4.320 -0.001 0.000 0.323 57 A C -0.339 177.429 177.584 0.307 0.000 1.195 57 A CA -0.525 51.612 52.037 0.168 0.000 0.826 57 A CB 0.997 20.072 19.000 0.125 0.000 1.184 57 A HN 0.700 nan 8.150 nan 0.000 0.496 58 S N 1.263 117.159 115.700 0.327 0.000 2.607 58 S HA 0.765 5.234 4.470 -0.001 0.000 0.273 58 S C -1.301 173.159 174.600 -0.233 0.000 1.148 58 S CA -0.675 57.634 58.200 0.181 0.000 0.833 58 S CB 1.234 64.477 63.200 0.071 0.000 1.130 58 S HN 1.281 nan 8.310 nan 0.000 0.470 59 L N 1.033 121.982 121.223 -0.457 0.000 2.362 59 L HA 0.606 4.946 4.340 -0.001 0.000 0.275 59 L C -0.997 175.767 176.870 -0.177 0.000 0.998 59 L CA -0.142 54.354 54.840 -0.574 0.000 0.820 59 L CB 1.832 43.327 42.059 -0.939 0.000 1.270 59 L HN 0.883 nan 8.230 nan 0.000 0.415 60 Q N 3.830 123.587 119.800 -0.071 0.000 2.342 60 Q HA 0.447 4.786 4.340 -0.001 0.000 0.267 60 Q C -1.263 174.730 176.000 -0.012 0.000 1.038 60 Q CA -0.896 54.891 55.803 -0.026 0.000 0.832 60 Q CB 2.796 31.514 28.738 -0.034 0.000 1.323 60 Q HN 0.432 nan 8.270 nan 0.000 0.448 61 K N 1.471 121.805 120.400 -0.110 0.000 2.185 61 K HA 0.401 4.720 4.320 -0.001 0.000 0.269 61 K C -1.044 175.417 176.600 -0.232 0.000 0.987 61 K CA -0.500 55.577 56.287 -0.350 0.000 0.865 61 K CB 1.257 33.487 32.500 -0.450 0.000 1.090 61 K HN 0.371 nan 8.250 nan 0.000 0.450 62 V N 4.327 124.098 119.914 -0.239 0.000 2.408 62 V HA 0.223 4.343 4.120 -0.001 0.000 0.267 62 V C -0.484 175.521 176.094 -0.148 0.000 1.047 62 V CA -0.124 62.087 62.300 -0.147 0.000 0.937 62 V CB 0.885 32.644 31.823 -0.108 0.000 0.999 62 V HN 0.832 nan 8.190 nan 0.000 0.472 63 E N 3.949 124.083 120.200 -0.111 0.000 2.290 63 E HA 0.413 4.762 4.350 -0.001 0.000 0.274 63 E C -0.378 176.183 176.600 -0.066 0.000 0.889 63 E CA -0.714 55.630 56.400 -0.092 0.000 0.760 63 E CB 1.328 30.970 29.700 -0.097 0.000 1.206 63 E HN 0.655 nan 8.360 nan 0.000 0.419 64 N N 2.985 121.653 118.700 -0.054 0.000 2.754 64 N HA -0.187 4.552 4.740 -0.001 0.000 0.248 64 N C -1.096 174.391 175.510 -0.038 0.000 1.093 64 N CA 1.373 54.398 53.050 -0.041 0.000 0.699 64 N CB -1.032 37.434 38.487 -0.036 0.000 1.016 64 N HN 0.838 nan 8.380 nan 0.000 0.552 65 D N -1.817 118.556 120.400 -0.044 0.000 2.751 65 D HA -0.159 4.480 4.640 -0.001 0.000 0.233 65 D C -0.712 175.567 176.300 -0.036 0.000 1.149 65 D CA 1.841 55.818 54.000 -0.039 0.000 0.682 65 D CB -1.255 39.529 40.800 -0.027 0.000 1.068 65 D HN 0.467 nan 8.370 nan 0.000 0.429 66 T N -0.629 113.897 114.554 -0.046 0.000 2.879 66 T HA 0.467 4.816 4.350 -0.001 0.000 0.290 66 T C -0.164 174.502 174.700 -0.057 0.000 0.993 66 T CA -0.699 61.374 62.100 -0.046 0.000 0.975 66 T CB 2.014 70.856 68.868 -0.044 0.000 0.981 66 T HN -0.094 nan 8.240 nan 0.000 0.439 67 S N 3.678 119.346 115.700 -0.053 0.000 2.592 67 S HA 0.488 4.957 4.470 -0.001 0.000 0.305 67 S C -0.347 174.216 174.600 -0.062 0.000 1.118 67 S CA -0.698 57.468 58.200 -0.057 0.000 1.075 67 S CB -0.918 62.253 63.200 -0.048 0.000 1.107 67 S HN 0.417 nan 8.310 nan 0.000 0.503 68 L N 3.627 124.812 121.223 -0.064 0.000 2.334 68 L HA 0.516 4.855 4.340 -0.001 0.000 0.275 68 L C 0.551 177.390 176.870 -0.051 0.000 1.036 68 L CA -0.490 54.316 54.840 -0.056 0.000 0.807 68 L CB 1.051 43.078 42.059 -0.052 0.000 1.231 68 L HN 0.509 nan 8.230 nan 0.000 0.438 69 Q N 0.919 120.694 119.800 -0.042 0.000 2.349 69 Q HA 0.055 4.394 4.340 -0.001 0.000 0.287 69 Q C 0.017 176.006 176.000 -0.018 0.000 1.044 69 Q CA 0.195 55.979 55.803 -0.031 0.000 0.918 69 Q CB 0.726 29.450 28.738 -0.022 0.000 1.242 69 Q HN 0.675 nan 8.270 nan 0.000 0.405 70 S N 1.917 117.614 115.700 -0.005 0.000 2.548 70 S HA 0.031 4.500 4.470 -0.001 0.000 0.277 70 S C 0.390 175.007 174.600 0.028 0.000 1.315 70 S CA -0.097 58.120 58.200 0.028 0.000 1.050 70 S CB 0.505 63.749 63.200 0.074 0.000 0.918 70 S HN 0.748 nan 8.310 nan 0.000 0.497 71 E N 4.049 124.266 120.200 0.027 0.000 2.501 71 E HA 0.223 4.572 4.350 -0.001 0.000 0.201 71 E C 1.141 177.761 176.600 0.034 0.000 1.016 71 E CA -0.464 55.952 56.400 0.026 0.000 0.920 71 E CB 0.239 29.947 29.700 0.013 0.000 1.023 71 E HN 0.436 nan 8.360 nan 0.000 0.474 72 R N 0.918 121.444 120.500 0.043 0.000 2.175 72 R HA 0.280 4.620 4.340 -0.001 0.000 0.202 72 R C 0.721 177.048 176.300 0.046 0.000 1.018 72 R CA 0.700 56.824 56.100 0.039 0.000 1.029 72 R CB 0.430 30.754 30.300 0.040 0.000 0.959 72 R HN 0.151 nan 8.270 nan 0.000 0.480 73 A N 1.248 124.105 122.820 0.061 0.000 2.310 73 A HA 0.468 4.787 4.320 -0.001 0.000 0.299 73 A C -0.407 177.266 177.584 0.148 0.000 1.147 73 A CA -0.038 52.055 52.037 0.094 0.000 0.818 73 A CB 0.802 19.855 19.000 0.087 0.000 1.096 73 A HN 0.017 nan 8.150 nan 0.000 0.495 74 T N 2.726 117.385 114.554 0.174 0.000 2.779 74 T HA 0.400 4.750 4.350 -0.001 0.000 0.280 74 T C -0.253 174.538 174.700 0.151 0.000 0.987 74 T CA -0.277 61.914 62.100 0.152 0.000 0.966 74 T CB 0.838 69.772 68.868 0.109 0.000 0.933 74 T HN 0.576 nan 8.240 nan 0.000 0.442 75 L N 4.955 126.252 121.223 0.122 0.000 2.462 75 L HA 0.306 4.646 4.340 -0.001 0.000 0.272 75 L C -0.392 176.432 176.870 -0.078 0.000 1.166 75 L CA 0.146 54.949 54.840 -0.063 0.000 0.880 75 L CB -0.053 41.984 42.059 -0.037 0.000 1.142 75 L HN 0.596 nan 8.230 nan 0.000 0.473 76 L N 6.737 127.881 121.223 -0.132 0.000 2.358 76 L HA 0.200 4.540 4.340 -0.001 0.000 0.274 76 L C 1.394 178.215 176.870 -0.082 0.000 1.136 76 L CA -0.274 54.515 54.840 -0.085 0.000 0.970 76 L CB 0.043 42.057 42.059 -0.075 0.000 1.314 76 L HN 0.749 nan 8.230 nan 0.000 0.427 77 E N 2.939 123.106 120.200 -0.054 0.000 2.409 77 E HA -0.225 4.125 4.350 -0.001 0.000 0.198 77 E C 1.135 177.728 176.600 -0.011 0.000 1.024 77 E CA 0.885 57.266 56.400 -0.031 0.000 0.861 77 E CB 0.103 29.794 29.700 -0.015 0.000 0.788 77 E HN 0.754 nan 8.360 nan 0.000 0.521 78 E N 0.829 121.017 120.200 -0.019 0.000 2.472 78 E HA -0.174 4.176 4.350 -0.001 0.000 0.200 78 E C 1.283 177.879 176.600 -0.008 0.000 1.046 78 E CA 0.650 57.043 56.400 -0.011 0.000 0.871 78 E CB -0.100 29.589 29.700 -0.019 0.000 0.806 78 E HN 0.299 nan 8.360 nan 0.000 0.533 79 Q N 0.239 120.033 119.800 -0.011 0.000 2.396 79 Q HA 0.212 4.551 4.340 -0.001 0.000 0.209 79 Q C 2.422 178.438 176.000 0.026 0.000 0.906 79 Q CA -0.045 55.753 55.803 -0.009 0.000 0.927 79 Q CB 0.254 28.975 28.738 -0.028 0.000 1.069 79 Q HN 0.356 nan 8.270 nan 0.000 0.523 80 L N 1.049 122.319 121.223 0.077 0.000 2.013 80 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 80 L C -0.543 176.443 176.870 0.194 0.000 1.073 80 L CA 1.617 56.585 54.840 0.215 0.000 0.753 80 L CB -1.861 40.310 42.059 0.186 0.000 0.890 80 L HN 0.110 nan 8.230 nan 0.000 0.432 81 P HA -0.168 nan 4.420 nan 0.000 0.220 81 P C 1.230 178.533 177.300 0.005 0.000 1.144 81 P CA 1.228 64.366 63.100 0.063 0.000 0.800 81 P CB 0.039 31.760 31.700 0.034 0.000 0.772 82 L N -2.296 118.906 121.223 -0.034 0.000 2.611 82 L HA 0.346 4.685 4.340 -0.001 0.000 0.229 82 L C 1.495 178.235 176.870 -0.217 0.000 1.137 82 L CA 0.790 55.575 54.840 -0.091 0.000 0.901 82 L CB -1.207 40.812 42.059 -0.067 0.000 1.098 82 L HN 0.045 nan 8.230 nan 0.000 0.456 83 G N -0.097 108.466 108.800 -0.394 0.000 2.147 83 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.244 83 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.244 83 G C 0.350 174.691 174.900 -0.933 0.000 1.005 83 G CA 0.305 44.778 45.100 -1.044 0.000 0.713 83 G HN 0.356 nan 8.290 nan 0.000 0.515 84 K N 0.007 120.178 120.400 -0.382 0.000 2.463 84 K HA 0.707 5.026 4.320 -0.001 0.000 0.255 84 K C 0.005 176.678 176.600 0.121 0.000 0.942 84 K CA -0.209 56.026 56.287 -0.087 0.000 0.814 84 K CB 1.300 33.759 32.500 -0.069 0.000 1.122 84 K HN 0.607 nan 8.250 nan 0.000 0.425 85 A N 4.843 127.790 122.820 0.212 0.000 2.260 85 A HA 0.445 4.764 4.320 -0.001 0.000 0.312 85 A C -1.270 176.155 177.584 -0.265 0.000 1.321 85 A CA -0.577 51.456 52.037 -0.006 0.000 0.928 85 A CB 0.197 19.281 19.000 0.140 0.000 1.158 85 A HN 0.590 nan 8.150 nan 0.000 0.542 86 L N 3.287 124.252 121.223 -0.430 0.000 2.333 86 L HA 0.749 5.089 4.340 -0.001 0.000 0.280 86 L C -1.483 175.094 176.870 -0.489 0.000 1.004 86 L CA -0.342 54.320 54.840 -0.298 0.000 0.820 86 L CB 0.999 42.991 42.059 -0.112 0.000 1.247 86 L HN 0.547 nan 8.230 nan 0.000 0.416 87 F N 4.013 123.968 119.950 0.009 0.000 2.427 87 F HA 0.376 4.903 4.527 -0.001 0.000 0.348 87 F C 0.092 175.877 175.800 -0.024 0.000 1.125 87 F CA -0.568 57.428 58.000 -0.007 0.000 0.989 87 F CB 0.975 39.945 39.000 -0.051 0.000 1.165 87 F HN 0.420 nan 8.300 nan 0.000 0.442 88 H N 5.172 124.281 119.070 0.064 0.000 2.517 88 H HA 0.529 5.085 4.556 -0.001 0.000 0.317 88 H C -0.985 174.345 175.328 0.004 0.000 1.080 88 H CA -0.325 55.728 56.048 0.008 0.000 1.301 88 H CB 1.048 30.808 29.762 -0.004 0.000 1.425 88 H HN 0.609 nan 8.280 nan 0.000 0.471 89 I N 8.841 129.147 120.570 -0.440 0.000 2.382 89 I HA 0.227 4.397 4.170 -0.001 0.000 0.286 89 I C -2.349 173.532 176.117 -0.392 0.000 1.002 89 I CA -2.017 59.113 61.300 -0.282 0.000 1.135 89 I CB 2.226 40.101 38.000 -0.208 0.000 1.288 89 I HN 0.430 nan 8.210 nan 0.000 0.448 90 P HA 0.078 nan 4.420 nan 0.000 0.282 90 P C -0.011 177.257 177.300 -0.054 0.000 1.249 90 P CA -0.174 62.887 63.100 -0.066 0.000 0.806 90 P CB 1.542 33.298 31.700 0.093 0.000 0.984 91 S N 0.972 116.648 115.700 -0.040 0.000 3.436 91 S HA -0.103 4.366 4.470 -0.001 0.000 0.393 91 S C 0.045 174.617 174.600 -0.048 0.000 0.914 91 S CA -0.107 58.074 58.200 -0.033 0.000 1.317 91 S CB -1.409 61.782 63.200 -0.015 0.000 0.920 91 S HN 0.298 nan 8.310 nan 0.000 0.564 92 V N 4.925 124.802 119.914 -0.062 0.000 2.599 92 V HA 0.169 4.289 4.120 -0.001 0.000 0.300 92 V C 0.855 176.910 176.094 -0.064 0.000 1.034 92 V CA 0.385 62.646 62.300 -0.064 0.000 1.115 92 V CB 1.155 32.937 31.823 -0.069 0.000 0.934 92 V HN 0.673 nan 8.190 nan 0.000 0.485 93 Q N 2.921 122.680 119.800 -0.068 0.000 2.333 93 Q HA 0.441 4.780 4.340 -0.001 0.000 0.266 93 Q C 1.122 177.036 176.000 -0.143 0.000 1.053 93 Q CA -0.792 54.952 55.803 -0.099 0.000 0.890 93 Q CB 1.587 30.275 28.738 -0.083 0.000 1.337 93 Q HN 0.383 nan 8.270 nan 0.000 0.474 94 V N 1.382 121.161 119.914 -0.225 0.000 2.392 94 V HA -0.290 3.829 4.120 -0.001 0.000 0.249 94 V C 2.240 178.216 176.094 -0.197 0.000 1.059 94 V CA 2.515 64.610 62.300 -0.342 0.000 1.051 94 V CB -0.686 30.819 31.823 -0.529 0.000 0.658 94 V HN 0.695 nan 8.190 nan 0.000 0.455 95 R N 0.353 120.774 120.500 -0.131 0.000 2.237 95 R HA -0.125 4.214 4.340 -0.001 0.000 0.219 95 R C 1.253 177.525 176.300 -0.048 0.000 1.080 95 R CA 1.675 57.725 56.100 -0.083 0.000 0.995 95 R CB -0.584 29.675 30.300 -0.067 0.000 0.875 95 R HN 0.445 nan 8.270 nan 0.000 0.462 96 D N 1.666 122.050 120.400 -0.026 0.000 2.363 96 D HA -0.039 4.600 4.640 -0.001 0.000 0.220 96 D C 0.483 176.855 176.300 0.119 0.000 0.994 96 D CA 0.704 54.740 54.000 0.060 0.000 0.890 96 D CB 0.257 41.088 40.800 0.051 0.000 0.906 96 D HN 0.375 nan 8.370 nan 0.000 0.530 97 S N -0.229 115.492 115.700 0.036 0.000 2.593 97 S HA 0.522 4.991 4.470 -0.001 0.000 0.269 97 S C 0.758 175.388 174.600 0.050 0.000 1.334 97 S CA 0.196 58.441 58.200 0.074 0.000 1.015 97 S CB 2.039 65.261 63.200 0.037 0.000 0.912 97 S HN 0.364 nan 8.310 nan 0.000 0.541 98 G N 0.657 109.507 108.800 0.083 0.000 2.280 98 G HA2 0.039 3.998 3.960 -0.001 0.000 0.277 98 G HA3 0.039 3.998 3.960 -0.001 0.000 0.277 98 G C -1.348 173.562 174.900 0.018 0.000 1.288 98 G CA -0.589 44.511 45.100 -0.000 0.000 1.075 98 G HN 0.944 nan 8.290 nan 0.000 0.480 99 Q N -0.511 119.228 119.800 -0.103 0.000 2.256 99 Q HA 0.707 5.046 4.340 -0.001 0.000 0.257 99 Q C -1.293 174.595 176.000 -0.187 0.000 0.936 99 Q CA -0.641 55.142 55.803 -0.034 0.000 0.903 99 Q CB 1.180 29.889 28.738 -0.050 0.000 1.263 99 Q HN 0.513 nan 8.270 nan 0.000 0.440 100 Y N 1.055 121.374 120.300 0.033 0.000 2.602 100 Y HA 0.588 5.137 4.550 -0.001 0.000 0.342 100 Y C -0.585 175.372 175.900 0.095 0.000 1.029 100 Y CA -1.051 57.059 58.100 0.017 0.000 1.080 100 Y CB 2.021 40.459 38.460 -0.037 0.000 1.284 100 Y HN 0.494 nan 8.280 nan 0.000 0.485 101 R N 0.723 121.363 120.500 0.234 0.000 2.513 101 R HA 0.551 4.891 4.340 -0.001 0.000 0.301 101 R C -1.562 174.805 176.300 0.112 0.000 0.968 101 R CA -0.528 55.720 56.100 0.246 0.000 0.872 101 R CB 1.174 31.639 30.300 0.275 0.000 1.177 101 R HN 0.809 nan 8.270 nan 0.000 0.444 102 c N 2.674 121.349 118.600 0.125 0.000 2.330 102 c HA 0.839 5.408 4.570 -0.001 0.000 0.344 102 c C -0.387 173.824 174.090 0.202 0.000 1.273 102 c CA -1.102 55.263 56.329 0.060 0.000 1.879 102 c CB -0.157 42.459 42.510 0.176 0.000 2.376 102 c HN 0.771 nan 8.230 nan 0.000 0.534 103 L N 4.824 126.163 121.223 0.194 0.000 2.385 103 L HA 0.870 5.209 4.340 -0.001 0.000 0.273 103 L C -0.886 176.152 176.870 0.279 0.000 0.990 103 L CA -0.296 54.709 54.840 0.276 0.000 0.821 103 L CB 1.938 44.109 42.059 0.187 0.000 1.279 103 L HN 0.726 nan 8.230 nan 0.000 0.412 104 V N 6.109 126.224 119.914 0.335 0.000 2.588 104 V HA 0.548 4.667 4.120 -0.001 0.000 0.304 104 V C -0.232 176.064 176.094 0.337 0.000 1.042 104 V CA -0.431 62.030 62.300 0.269 0.000 0.877 104 V CB 1.730 33.693 31.823 0.233 0.000 0.996 104 V HN 0.656 nan 8.190 nan 0.000 0.425 105 I N 3.356 123.990 120.570 0.107 0.000 2.433 105 I HA 0.535 4.705 4.170 -0.001 0.000 0.292 105 I C -0.704 175.267 176.117 -0.244 0.000 1.001 105 I CA -0.254 61.056 61.300 0.017 0.000 1.119 105 I CB 1.835 39.840 38.000 0.008 0.000 1.289 105 I HN 0.530 nan 8.210 nan 0.000 0.438 106 c N 5.483 123.814 118.600 -0.448 0.000 2.383 106 c HA 0.683 5.252 4.570 -0.001 0.000 0.330 106 c C 1.039 174.954 174.090 -0.291 0.000 1.168 106 c CA 0.158 56.181 56.329 -0.510 0.000 1.374 106 c CB -0.010 41.899 42.510 -1.002 0.000 2.014 106 c HN 1.148 nan 8.230 nan 0.000 0.439 107 G N 3.527 112.228 108.800 -0.164 0.000 2.629 107 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.313 107 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.313 107 G C 0.697 175.567 174.900 -0.051 0.000 1.217 107 G CA 0.594 45.641 45.100 -0.089 0.000 0.994 107 G HN 1.765 nan 8.290 nan 0.000 0.549 108 A N 0.369 123.180 122.820 -0.014 0.000 2.833 108 A HA 0.854 5.173 4.320 -0.001 0.000 0.293 108 A C 0.648 178.295 177.584 0.105 0.000 1.338 108 A CA 1.340 53.398 52.037 0.035 0.000 0.959 108 A CB -0.755 18.264 19.000 0.033 0.000 1.094 108 A HN 2.336 nan 8.150 nan 0.000 0.569 109 A N 0.257 123.146 122.820 0.116 0.000 2.556 109 A HA 0.855 5.174 4.320 -0.001 0.000 0.294 109 A C -0.997 176.819 177.584 0.387 0.000 1.091 109 A CA -0.578 51.608 52.037 0.248 0.000 0.704 109 A CB 1.406 20.523 19.000 0.194 0.000 1.300 109 A HN 1.077 nan 8.150 nan 0.000 0.406 110 W N 0.526 121.965 121.300 0.232 0.000 3.025 110 W HA 0.808 5.468 4.660 -0.001 0.000 0.343 110 W C -2.085 174.646 176.519 0.354 0.000 1.246 110 W CA -0.666 56.865 57.345 0.309 0.000 1.178 110 W CB 0.806 30.363 29.460 0.162 0.000 1.463 110 W HN 0.778 nan 8.180 nan 0.000 0.578 111 D N -0.217 120.375 120.400 0.320 0.000 2.671 111 D HA 0.595 5.234 4.640 -0.001 0.000 0.273 111 D C -1.637 174.810 176.300 0.245 0.000 1.264 111 D CA -0.224 53.738 54.000 -0.063 0.000 0.788 111 D CB 2.086 42.756 40.800 -0.218 0.000 1.324 111 D HN 0.443 nan 8.370 nan 0.000 0.424 112 Y N -1.534 118.706 120.300 -0.100 0.000 2.655 112 Y HA 0.775 5.324 4.550 -0.001 0.000 0.336 112 Y C -1.244 174.582 175.900 -0.123 0.000 1.154 112 Y CA -0.966 57.133 58.100 -0.001 0.000 1.055 112 Y CB 1.395 39.925 38.460 0.118 0.000 1.295 112 Y HN 0.005 nan 8.280 nan 0.000 0.465 113 K N 0.911 121.305 120.400 -0.011 0.000 2.508 113 K HA 0.374 4.693 4.320 -0.001 0.000 0.260 113 K C -1.966 174.643 176.600 0.016 0.000 0.949 113 K CA -0.914 55.256 56.287 -0.194 0.000 0.834 113 K CB 2.358 34.814 32.500 -0.074 0.000 1.365 113 K HN 0.734 nan 8.250 nan 0.000 0.437 114 Y N 0.826 121.190 120.300 0.108 0.000 2.352 114 Y HA 0.578 5.127 4.550 -0.001 0.000 0.326 114 Y C 0.346 176.329 175.900 0.138 0.000 1.166 114 Y CA -0.838 57.346 58.100 0.141 0.000 1.182 114 Y CB 0.817 39.345 38.460 0.114 0.000 1.216 114 Y HN 0.207 nan 8.280 nan 0.000 0.474 115 L N 1.785 123.210 121.223 0.338 0.000 2.422 115 L HA 0.595 4.935 4.340 -0.001 0.000 0.264 115 L C -0.636 176.408 176.870 0.291 0.000 0.984 115 L CA -0.738 54.275 54.840 0.289 0.000 0.819 115 L CB 2.575 44.770 42.059 0.227 0.000 1.330 115 L HN 0.545 nan 8.230 nan 0.000 0.410 116 T N 1.688 116.404 114.554 0.270 0.000 2.797 116 T HA 0.518 4.867 4.350 -0.001 0.000 0.279 116 T C -0.388 174.466 174.700 0.257 0.000 0.991 116 T CA -0.417 61.824 62.100 0.235 0.000 0.979 116 T CB 2.023 70.985 68.868 0.156 0.000 0.943 116 T HN 0.187 nan 8.240 nan 0.000 0.444 117 V N 4.746 124.810 119.914 0.250 0.000 2.347 117 V HA 0.379 4.498 4.120 -0.001 0.000 0.280 117 V C 0.118 176.307 176.094 0.158 0.000 1.021 117 V CA -0.732 61.684 62.300 0.193 0.000 0.847 117 V CB 1.124 33.042 31.823 0.159 0.000 0.990 117 V HN 0.717 nan 8.190 nan 0.000 0.444 118 K N 3.598 124.082 120.400 0.139 0.000 2.138 118 K HA 0.739 5.058 4.320 -0.001 0.000 0.263 118 K C -0.529 176.143 176.600 0.119 0.000 0.965 118 K CA -0.584 55.775 56.287 0.121 0.000 0.868 118 K CB 2.246 34.804 32.500 0.097 0.000 1.083 118 K HN 0.600 nan 8.250 nan 0.000 0.443 119 V N -0.861 119.140 119.914 0.145 0.000 2.881 119 V HA 0.637 4.756 4.120 -0.001 0.000 0.316 119 V C -0.667 175.571 176.094 0.240 0.000 1.070 119 V CA -0.865 61.504 62.300 0.116 0.000 0.976 119 V CB 1.725 33.536 31.823 -0.019 0.000 1.038 119 V HN 0.788 nan 8.190 nan 0.000 0.446 120 K N 1.774 122.275 120.400 0.168 0.000 2.464 120 K HA 0.844 5.163 4.320 -0.001 0.000 0.253 120 K C -1.366 175.303 176.600 0.114 0.000 0.933 120 K CA -0.439 55.956 56.287 0.181 0.000 0.801 120 K CB 2.323 34.883 32.500 0.099 0.000 1.271 120 K HN 1.360 nan 8.250 nan 0.000 0.430 121 A N 2.237 125.122 122.820 0.108 0.000 2.385 121 A HA 0.344 4.663 4.320 -0.001 0.000 0.290 121 A C -0.762 176.772 177.584 -0.083 0.000 1.094 121 A CA -0.596 51.436 52.037 -0.009 0.000 0.729 121 A CB 1.573 20.549 19.000 -0.040 0.000 1.194 121 A HN 0.614 nan 8.150 nan 0.000 0.442 122 S N 1.549 117.217 115.700 -0.053 0.000 2.549 122 S HA 0.240 4.710 4.470 -0.001 0.000 0.286 122 S C -0.268 174.269 174.600 -0.105 0.000 1.314 122 S CA 0.135 58.323 58.200 -0.021 0.000 1.062 122 S CB -0.168 63.033 63.200 0.001 0.000 0.865 122 S HN 0.466 nan 8.310 nan 0.000 0.498 123 Y N 4.809 125.074 120.300 -0.058 0.000 2.889 123 Y HA 0.149 4.698 4.550 -0.001 0.000 0.367 123 Y C 1.062 176.850 175.900 -0.187 0.000 1.197 123 Y CA -0.308 57.704 58.100 -0.146 0.000 1.993 123 Y CB -0.085 38.265 38.460 -0.183 0.000 2.112 123 Y HN 0.713 nan 8.280 nan 0.000 0.413 124 M N 0.419 119.986 119.600 -0.055 0.000 2.394 124 M HA 0.082 4.561 4.480 -0.001 0.000 0.266 124 M C 0.754 177.011 176.300 -0.071 0.000 1.098 124 M CA 0.937 56.208 55.300 -0.048 0.000 1.149 124 M CB 0.276 32.857 32.600 -0.031 0.000 1.369 124 M HN 0.209 nan 8.290 nan 0.000 0.450 125 R N 1.206 121.653 120.500 -0.088 0.000 2.204 125 R HA 0.482 4.821 4.340 -0.001 0.000 0.341 125 R C -1.596 174.634 176.300 -0.117 0.000 1.035 125 R CA 0.065 56.118 56.100 -0.078 0.000 0.887 125 R CB -0.070 30.196 30.300 -0.056 0.000 1.114 125 R HN 0.324 nan 8.270 nan 0.000 0.473 126 I N 4.262 124.762 120.570 -0.116 0.000 2.354 126 I HA 0.229 4.398 4.170 -0.001 0.000 0.286 126 I C -0.493 175.604 176.117 -0.033 0.000 1.007 126 I CA -0.860 60.353 61.300 -0.144 0.000 1.167 126 I CB 1.622 39.508 38.000 -0.190 0.000 1.320 126 I HN 0.484 nan 8.210 nan 0.000 0.458 127 D N 4.862 125.264 120.400 0.002 0.000 2.256 127 D HA 0.328 4.967 4.640 -0.001 0.000 0.250 127 D C 0.227 176.578 176.300 0.085 0.000 1.093 127 D CA 0.087 54.113 54.000 0.043 0.000 0.882 127 D CB 1.748 42.577 40.800 0.047 0.000 1.185 127 D HN 0.530 nan 8.370 nan 0.000 0.437 128 T N -0.425 114.183 114.554 0.091 0.000 2.908 128 T HA 0.805 5.154 4.350 -0.001 0.000 0.290 128 T C -0.018 174.750 174.700 0.114 0.000 1.034 128 T CA -1.021 61.155 62.100 0.127 0.000 1.010 128 T CB 2.134 71.082 68.868 0.134 0.000 1.068 128 T HN 0.274 nan 8.240 nan 0.000 0.481 129 R N 0.674 121.253 120.500 0.130 0.000 2.698 129 R HA 0.675 5.014 4.340 -0.001 0.000 0.275 129 R C -1.200 175.156 176.300 0.092 0.000 1.001 129 R CA -0.849 55.309 56.100 0.096 0.000 0.896 129 R CB 2.150 32.498 30.300 0.080 0.000 1.218 129 R HN 0.698 nan 8.270 nan 0.000 0.462 130 I N 2.587 123.197 120.570 0.067 0.000 2.545 130 I HA 0.544 4.713 4.170 -0.001 0.000 0.292 130 I C -0.882 175.251 176.117 0.026 0.000 1.040 130 I CA -0.830 60.497 61.300 0.046 0.000 1.068 130 I CB 1.854 39.889 38.000 0.059 0.000 1.251 130 I HN 0.264 nan 8.210 nan 0.000 0.424 131 L N 4.593 125.818 121.223 0.003 0.000 2.445 131 L HA 0.455 4.794 4.340 -0.001 0.000 0.262 131 L C -0.728 176.133 176.870 -0.015 0.000 0.974 131 L CA -0.630 54.210 54.840 -0.001 0.000 0.822 131 L CB 2.665 44.723 42.059 -0.002 0.000 1.339 131 L HN 0.579 nan 8.230 nan 0.000 0.409 132 E N 1.545 121.740 120.200 -0.008 0.000 2.283 132 E HA 0.329 4.679 4.350 -0.001 0.000 0.278 132 E C -1.020 175.569 176.600 -0.018 0.000 1.027 132 E CA -0.684 55.707 56.400 -0.014 0.000 0.843 132 E CB 2.091 31.788 29.700 -0.004 0.000 1.062 132 E HN 0.172 nan 8.360 nan 0.000 0.401 133 V N 5.144 125.041 119.914 -0.027 0.000 2.353 133 V HA 0.157 4.276 4.120 -0.001 0.000 0.264 133 V C -2.126 173.957 176.094 -0.019 0.000 1.049 133 V CA -1.917 60.367 62.300 -0.026 0.000 0.896 133 V CB 0.213 32.013 31.823 -0.038 0.000 1.025 133 V HN 0.561 nan 8.190 nan 0.000 0.475 134 P HA 0.246 nan 4.420 nan 0.000 0.264 134 P C 1.098 178.391 177.300 -0.011 0.000 1.193 134 P CA 1.508 64.603 63.100 -0.010 0.000 0.763 134 P CB 0.770 32.466 31.700 -0.007 0.000 0.810 135 G N 2.774 111.568 108.800 -0.010 0.000 3.079 135 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.214 135 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.214 135 G C 1.309 176.201 174.900 -0.012 0.000 1.335 135 G CA 0.544 45.638 45.100 -0.010 0.000 0.822 135 G HN 0.611 nan 8.290 nan 0.000 0.545 136 T N -0.319 114.224 114.554 -0.017 0.000 2.995 136 T HA 0.368 4.718 4.350 -0.001 0.000 0.269 136 T C 2.779 177.467 174.700 -0.020 0.000 1.091 136 T CA 2.191 64.279 62.100 -0.020 0.000 1.128 136 T CB -0.221 68.630 68.868 -0.028 0.000 0.891 136 T HN 2.553 nan 8.240 nan 0.000 0.492 137 G N 1.027 109.817 108.800 -0.018 0.000 2.179 137 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 137 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 137 G C -0.119 174.768 174.900 -0.021 0.000 0.977 137 G CA 0.337 45.428 45.100 -0.015 0.000 0.641 137 G HN 0.690 nan 8.290 nan 0.000 0.533 138 E N -0.578 119.602 120.200 -0.034 0.000 2.314 138 E HA 0.590 4.940 4.350 -0.001 0.000 0.262 138 E C -0.256 176.309 176.600 -0.059 0.000 1.093 138 E CA -0.563 55.806 56.400 -0.052 0.000 0.908 138 E CB 2.436 32.095 29.700 -0.068 0.000 1.091 138 E HN 0.131 nan 8.360 nan 0.000 0.425 139 V N 1.281 121.143 119.914 -0.088 0.000 2.630 139 V HA 0.169 4.288 4.120 -0.001 0.000 0.305 139 V C -0.835 175.168 176.094 -0.151 0.000 1.046 139 V CA -0.355 61.887 62.300 -0.097 0.000 0.934 139 V CB 1.779 33.552 31.823 -0.083 0.000 1.003 139 V HN 0.593 nan 8.190 nan 0.000 0.451 140 Q N 4.619 124.345 119.800 -0.123 0.000 2.333 140 Q HA 0.605 4.944 4.340 -0.001 0.000 0.268 140 Q C -1.910 174.013 176.000 -0.129 0.000 1.007 140 Q CA -0.593 55.125 55.803 -0.142 0.000 0.810 140 Q CB 1.592 30.279 28.738 -0.085 0.000 1.264 140 Q HN 0.701 nan 8.270 nan 0.000 0.452 141 L N 2.536 123.632 121.223 -0.211 0.000 2.346 141 L HA 0.643 4.982 4.340 -0.001 0.000 0.276 141 L C -0.488 176.389 176.870 0.010 0.000 1.006 141 L CA -0.624 54.146 54.840 -0.118 0.000 0.817 141 L CB 2.294 44.186 42.059 -0.278 0.000 1.272 141 L HN 0.515 nan 8.230 nan 0.000 0.421 142 T N 0.870 115.545 114.554 0.201 0.000 2.881 142 T HA 0.478 4.827 4.350 -0.001 0.000 0.290 142 T C -0.934 173.983 174.700 0.362 0.000 1.000 142 T CA -0.366 61.902 62.100 0.280 0.000 0.978 142 T CB 1.406 70.370 68.868 0.161 0.000 0.997 142 T HN 0.512 nan 8.240 nan 0.000 0.443 143 c N 2.640 121.487 118.600 0.411 0.000 2.417 143 c HA 0.765 5.334 4.570 -0.001 0.000 0.324 143 c C -0.158 174.151 174.090 0.365 0.000 1.240 143 c CA -0.632 55.890 56.329 0.322 0.000 1.632 143 c CB 1.206 43.867 42.510 0.252 0.000 2.241 143 c HN 0.919 nan 8.230 nan 0.000 0.499 144 Q N 1.608 121.580 119.800 0.287 0.000 2.271 144 Q HA 0.704 5.044 4.340 -0.001 0.000 0.268 144 Q C -1.371 174.696 176.000 0.111 0.000 1.021 144 Q CA -0.162 55.797 55.803 0.260 0.000 0.802 144 Q CB 1.882 30.727 28.738 0.178 0.000 1.282 144 Q HN 0.948 nan 8.270 nan 0.000 0.431 145 A N 3.607 126.495 122.820 0.113 0.000 2.549 145 A HA 0.756 5.076 4.320 -0.001 0.000 0.297 145 A C -1.462 176.215 177.584 0.154 0.000 1.061 145 A CA -0.782 51.227 52.037 -0.047 0.000 0.690 145 A CB 1.707 20.411 19.000 -0.494 0.000 1.287 145 A HN 0.788 nan 8.150 nan 0.000 0.402 146 R N 0.263 120.760 120.500 -0.006 0.000 2.474 146 R HA 0.736 5.075 4.340 -0.001 0.000 0.295 146 R C 0.317 176.298 176.300 -0.531 0.000 0.980 146 R CA 0.115 56.159 56.100 -0.093 0.000 0.934 146 R CB 2.025 32.293 30.300 -0.053 0.000 1.101 146 R HN 1.198 nan 8.270 nan 0.000 0.469 147 G N 0.809 109.142 108.800 -0.778 0.000 2.427 147 G HA2 0.319 4.279 3.960 -0.001 0.000 0.306 147 G HA3 0.319 4.279 3.960 -0.001 0.000 0.306 147 G C -2.352 172.362 174.900 -0.309 0.000 1.280 147 G CA -0.377 44.096 45.100 -1.047 0.000 0.837 147 G HN 0.420 nan 8.290 nan 0.000 0.482 148 Y N 0.004 120.173 120.300 -0.219 0.000 2.609 148 Y HA 0.600 5.149 4.550 -0.001 0.000 0.336 148 Y C -2.293 173.701 175.900 0.157 0.000 1.129 148 Y CA -1.349 56.827 58.100 0.125 0.000 1.040 148 Y CB 2.288 40.792 38.460 0.074 0.000 1.310 148 Y HN 0.608 nan 8.280 nan 0.000 0.460 149 P HA -0.188 nan 4.420 nan 0.000 0.280 149 P C -0.940 176.146 177.300 -0.356 0.000 1.526 149 P CA 0.067 62.750 63.100 -0.694 0.000 1.189 149 P CB 0.340 31.815 31.700 -0.374 0.000 0.997 150 L N -0.611 120.168 121.223 -0.740 0.000 2.410 150 L HA 0.404 4.743 4.340 -0.001 0.000 0.273 150 L C -0.022 176.568 176.870 -0.467 0.000 1.144 150 L CA -0.215 54.093 54.840 -0.887 0.000 0.863 150 L CB -0.617 40.712 42.059 -1.218 0.000 1.140 150 L HN 0.380 nan 8.230 nan 0.000 0.463 151 A N 4.917 127.462 122.820 -0.458 0.000 2.302 151 A HA 0.577 4.896 4.320 -0.001 0.000 0.285 151 A C -0.191 177.174 177.584 -0.364 0.000 1.105 151 A CA -0.564 51.145 52.037 -0.547 0.000 0.816 151 A CB 0.296 18.673 19.000 -1.038 0.000 1.067 151 A HN 0.810 nan 8.150 nan 0.000 0.489 152 E N -0.071 119.973 120.200 -0.260 0.000 2.222 152 E HA 0.550 4.899 4.350 -0.001 0.000 0.272 152 E C -1.224 175.207 176.600 -0.282 0.000 0.982 152 E CA -0.751 55.538 56.400 -0.185 0.000 0.842 152 E CB 1.970 31.640 29.700 -0.051 0.000 1.144 152 E HN 0.327 nan 8.360 nan 0.000 0.397 153 V N 1.800 121.516 119.914 -0.330 0.000 2.604 153 V HA 0.432 4.551 4.120 -0.001 0.000 0.305 153 V C -0.360 175.568 176.094 -0.277 0.000 1.043 153 V CA -0.581 61.411 62.300 -0.513 0.000 0.888 153 V CB 1.623 32.991 31.823 -0.758 0.000 0.995 153 V HN 0.831 nan 8.190 nan 0.000 0.429 154 S N 2.468 117.997 115.700 -0.285 0.000 2.634 154 S HA 0.793 5.262 4.470 -0.001 0.000 0.296 154 S C -1.724 172.743 174.600 -0.221 0.000 1.104 154 S CA -0.831 57.297 58.200 -0.120 0.000 0.920 154 S CB 1.725 64.891 63.200 -0.056 0.000 1.111 154 S HN 0.507 nan 8.310 nan 0.000 0.493 155 W N 1.187 122.467 121.300 -0.033 0.000 2.475 155 W HA 0.506 5.165 4.660 -0.001 0.000 0.317 155 W C 0.310 176.850 176.519 0.037 0.000 1.046 155 W CA -0.491 56.867 57.345 0.021 0.000 1.215 155 W CB 1.295 30.777 29.460 0.037 0.000 1.335 155 W HN 0.786 nan 8.180 nan 0.000 0.471 156 Q N 3.873 123.795 119.800 0.203 0.000 2.311 156 Q HA 0.018 4.358 4.340 -0.001 0.000 0.272 156 Q C 0.512 176.597 176.000 0.143 0.000 1.012 156 Q CA 0.422 56.296 55.803 0.118 0.000 0.891 156 Q CB 0.309 29.086 28.738 0.066 0.000 1.201 156 Q HN 0.554 nan 8.270 nan 0.000 0.391 157 N N 1.467 120.221 118.700 0.090 0.000 2.727 157 N HA -0.166 4.573 4.740 -0.001 0.000 0.249 157 N C -1.623 173.954 175.510 0.112 0.000 1.048 157 N CA 0.814 53.908 53.050 0.072 0.000 0.714 157 N CB -1.399 37.110 38.487 0.035 0.000 0.959 157 N HN 0.243 nan 8.380 nan 0.000 0.544 158 V N 0.500 120.500 119.914 0.144 0.000 2.531 158 V HA 0.325 4.444 4.120 -0.001 0.000 0.301 158 V C 1.273 177.417 176.094 0.083 0.000 1.034 158 V CA -0.084 62.305 62.300 0.149 0.000 0.865 158 V CB 2.027 33.974 31.823 0.208 0.000 0.995 158 V HN 0.366 nan 8.190 nan 0.000 0.424 159 S N 2.869 118.599 115.700 0.051 0.000 2.486 159 S HA 0.101 4.570 4.470 -0.001 0.000 0.220 159 S C 0.605 175.206 174.600 0.003 0.000 1.011 159 S CA -0.027 58.188 58.200 0.024 0.000 0.921 159 S CB 0.164 63.375 63.200 0.017 0.000 0.785 159 S HN 0.421 nan 8.310 nan 0.000 0.517 160 V N 4.667 124.572 119.914 -0.015 0.000 2.585 160 V HA 0.239 4.358 4.120 -0.001 0.000 0.296 160 V C -2.222 173.832 176.094 -0.066 0.000 1.035 160 V CA -1.421 60.846 62.300 -0.054 0.000 1.084 160 V CB 0.090 31.856 31.823 -0.095 0.000 0.953 160 V HN 0.297 nan 8.190 nan 0.000 0.483 161 P HA 0.399 nan 4.420 nan 0.000 0.275 161 P C -0.445 176.801 177.300 -0.090 0.000 1.227 161 P CA -0.077 62.996 63.100 -0.044 0.000 0.781 161 P CB 0.806 32.490 31.700 -0.027 0.000 0.906 162 A N 2.631 125.411 122.820 -0.066 0.000 2.252 162 A HA 0.371 4.690 4.320 -0.001 0.000 0.305 162 A C 0.006 177.580 177.584 -0.017 0.000 1.097 162 A CA -0.628 51.348 52.037 -0.101 0.000 0.849 162 A CB 0.367 19.341 19.000 -0.043 0.000 1.142 162 A HN 0.634 nan 8.150 nan 0.000 0.499 163 N N 0.518 119.211 118.700 -0.013 0.000 2.444 163 N HA 0.315 5.054 4.740 -0.001 0.000 0.262 163 N C -1.219 174.324 175.510 0.056 0.000 0.974 163 N CA 0.018 53.077 53.050 0.014 0.000 0.933 163 N CB 0.863 39.347 38.487 -0.004 0.000 1.137 163 N HN 0.533 nan 8.380 nan 0.000 0.498 164 T N 1.493 116.081 114.554 0.056 0.000 2.823 164 T HA 0.474 4.823 4.350 -0.001 0.000 0.279 164 T C -0.243 174.498 174.700 0.068 0.000 0.998 164 T CA -0.575 61.565 62.100 0.066 0.000 0.994 164 T CB 1.378 70.266 68.868 0.033 0.000 0.960 164 T HN 0.614 nan 8.240 nan 0.000 0.448 165 S N 1.667 117.423 115.700 0.094 0.000 2.685 165 S HA 0.770 5.240 4.470 -0.001 0.000 0.282 165 S C -1.366 173.340 174.600 0.177 0.000 1.159 165 S CA -1.104 57.144 58.200 0.081 0.000 0.833 165 S CB 1.960 65.177 63.200 0.029 0.000 1.151 165 S HN 0.971 nan 8.310 nan 0.000 0.485 166 H N -0.752 118.391 119.070 0.122 0.000 3.016 166 H HA 0.788 5.343 4.556 -0.001 0.000 0.362 166 H C -1.072 174.357 175.328 0.169 0.000 1.233 166 H CA -1.049 55.109 56.048 0.183 0.000 1.124 166 H CB 1.333 31.250 29.762 0.258 0.000 1.850 166 H HN 0.963 nan 8.280 nan 0.000 0.549 167 I N -0.937 119.807 120.570 0.291 0.000 3.206 167 I HA 0.635 4.804 4.170 -0.001 0.000 0.313 167 I C -0.764 175.490 176.117 0.229 0.000 1.103 167 I CA -1.503 59.917 61.300 0.199 0.000 0.985 167 I CB 2.512 40.576 38.000 0.107 0.000 1.240 167 I HN 0.259 nan 8.210 nan 0.000 0.464 168 R N 1.774 122.335 120.500 0.101 0.000 2.428 168 R HA 0.452 4.791 4.340 -0.001 0.000 0.294 168 R C -0.176 176.123 176.300 -0.001 0.000 1.000 168 R CA -0.480 55.608 56.100 -0.019 0.000 0.960 168 R CB 1.492 31.736 30.300 -0.093 0.000 1.076 168 R HN 0.913 nan 8.270 nan 0.000 0.475 169 T N -1.554 112.988 114.554 -0.019 0.000 2.881 169 T HA 0.299 4.649 4.350 -0.001 0.000 0.278 169 T C -1.706 172.975 174.700 -0.031 0.000 0.982 169 T CA -1.738 60.356 62.100 -0.010 0.000 0.989 169 T CB 1.354 70.219 68.868 -0.006 0.000 1.058 169 T HN 0.178 nan 8.240 nan 0.000 0.529 170 P HA 0.007 nan 4.420 nan 0.000 0.221 170 P C 0.726 177.999 177.300 -0.046 0.000 1.145 170 P CA 0.840 63.922 63.100 -0.030 0.000 0.795 170 P CB 0.029 31.716 31.700 -0.021 0.000 0.775 171 E N -1.830 118.338 120.200 -0.054 0.000 2.479 171 E HA 0.253 4.602 4.350 -0.001 0.000 0.193 171 E C 1.436 177.972 176.600 -0.108 0.000 1.049 171 E CA 0.633 56.990 56.400 -0.072 0.000 0.870 171 E CB -0.591 29.069 29.700 -0.065 0.000 0.944 171 E HN 0.159 nan 8.360 nan 0.000 0.492 172 G N 0.146 108.880 108.800 -0.109 0.000 2.176 172 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.232 172 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.232 172 G C 0.209 175.009 174.900 -0.167 0.000 0.986 172 G CA -0.017 44.990 45.100 -0.155 0.000 0.643 172 G HN 0.190 nan 8.290 nan 0.000 0.522 173 L N -0.387 120.778 121.223 -0.096 0.000 2.476 173 L HA 0.487 4.826 4.340 -0.001 0.000 0.255 173 L C 0.742 177.607 176.870 -0.009 0.000 1.218 173 L CA -0.794 54.057 54.840 0.019 0.000 0.819 173 L CB 0.254 42.314 42.059 0.001 0.000 1.119 173 L HN 0.099 nan 8.230 nan 0.000 0.485 174 Y N 0.239 120.647 120.300 0.180 0.000 2.320 174 Y HA 0.226 4.776 4.550 -0.001 0.000 0.334 174 Y C 0.304 176.320 175.900 0.193 0.000 1.055 174 Y CA -0.203 58.011 58.100 0.190 0.000 1.143 174 Y CB 1.081 39.654 38.460 0.187 0.000 1.193 174 Y HN 0.438 nan 8.280 nan 0.000 0.477 175 Q N 3.564 123.563 119.800 0.333 0.000 2.360 175 Q HA 0.482 4.821 4.340 -0.001 0.000 0.254 175 Q C -1.668 174.557 176.000 0.374 0.000 0.975 175 Q CA -0.535 55.444 55.803 0.294 0.000 0.912 175 Q CB 0.837 29.687 28.738 0.187 0.000 1.212 175 Q HN 0.577 nan 8.270 nan 0.000 0.452 176 V N 4.068 124.247 119.914 0.442 0.000 2.394 176 V HA 0.423 4.542 4.120 -0.001 0.000 0.282 176 V C -0.184 176.138 176.094 0.380 0.000 1.031 176 V CA -0.398 62.149 62.300 0.412 0.000 0.881 176 V CB 1.744 33.815 31.823 0.413 0.000 0.982 176 V HN 0.794 nan 8.190 nan 0.000 0.451 177 T N 3.414 118.127 114.554 0.265 0.000 2.824 177 T HA 0.484 4.833 4.350 -0.001 0.000 0.282 177 T C -0.416 174.395 174.700 0.185 0.000 0.993 177 T CA -0.429 61.812 62.100 0.235 0.000 0.967 177 T CB 1.605 70.580 68.868 0.179 0.000 0.960 177 T HN 0.612 nan 8.240 nan 0.000 0.441 178 S N 2.190 118.022 115.700 0.219 0.000 2.532 178 S HA 0.711 5.180 4.470 -0.001 0.000 0.299 178 S C -0.984 173.827 174.600 0.353 0.000 1.105 178 S CA -0.543 57.809 58.200 0.254 0.000 1.018 178 S CB 0.729 64.070 63.200 0.235 0.000 1.021 178 S HN 0.484 nan 8.310 nan 0.000 0.483 179 V N 5.640 125.667 119.914 0.190 0.000 2.444 179 V HA 0.586 4.705 4.120 -0.001 0.000 0.294 179 V C -0.792 175.195 176.094 -0.178 0.000 1.022 179 V CA -0.730 61.591 62.300 0.036 0.000 0.850 179 V CB 1.377 33.207 31.823 0.011 0.000 0.992 179 V HN 0.783 nan 8.190 nan 0.000 0.426 180 L N 5.619 126.559 121.223 -0.470 0.000 2.341 180 L HA 0.697 5.036 4.340 -0.001 0.000 0.278 180 L C -0.326 176.251 176.870 -0.487 0.000 1.005 180 L CA -0.240 54.192 54.840 -0.679 0.000 0.818 180 L CB 1.576 42.792 42.059 -1.404 0.000 1.259 180 L HN 0.650 nan 8.230 nan 0.000 0.418 181 R N 6.117 126.405 120.500 -0.354 0.000 2.480 181 R HA 0.841 5.180 4.340 -0.001 0.000 0.306 181 R C -1.612 174.541 176.300 -0.246 0.000 0.958 181 R CA -0.571 55.371 56.100 -0.262 0.000 0.861 181 R CB 1.160 31.359 30.300 -0.168 0.000 1.171 181 R HN 0.822 nan 8.270 nan 0.000 0.445 182 L N -0.440 120.639 121.223 -0.240 0.000 2.838 182 L HA 0.582 4.922 4.340 -0.001 0.000 0.266 182 L C -1.626 175.170 176.870 -0.124 0.000 1.040 182 L CA -1.300 53.432 54.840 -0.180 0.000 0.906 182 L CB 1.875 43.806 42.059 -0.214 0.000 1.501 182 L HN 0.347 nan 8.230 nan 0.000 0.407 183 K N 2.456 122.818 120.400 -0.063 0.000 2.349 183 K HA 0.365 4.684 4.320 -0.001 0.000 0.289 183 K C -2.345 174.272 176.600 0.027 0.000 1.064 183 K CA -1.300 54.975 56.287 -0.021 0.000 0.947 183 K CB 0.564 33.060 32.500 -0.007 0.000 1.007 183 K HN 0.412 nan 8.250 nan 0.000 0.478 184 P HA -0.007 nan 4.420 nan 0.000 0.271 184 P C -1.088 176.299 177.300 0.145 0.000 1.226 184 P CA -0.172 63.020 63.100 0.155 0.000 0.765 184 P CB 0.828 32.602 31.700 0.123 0.000 0.835 185 Q N 4.541 124.454 119.800 0.189 0.000 2.259 185 Q HA 0.327 4.666 4.340 -0.001 0.000 0.249 185 Q C -1.849 174.176 176.000 0.041 0.000 0.914 185 Q CA -1.825 54.029 55.803 0.085 0.000 0.904 185 Q CB -0.143 28.631 28.738 0.059 0.000 1.213 185 Q HN 0.415 nan 8.270 nan 0.000 0.428 186 P HA -0.165 nan 4.420 nan 0.000 0.262 186 P C -0.058 177.232 177.300 -0.017 0.000 1.182 186 P CA 0.658 63.762 63.100 0.007 0.000 0.761 186 P CB 0.870 32.572 31.700 0.004 0.000 0.795 187 S N 0.961 116.652 115.700 -0.014 0.000 3.358 187 S HA -0.215 4.254 4.470 -0.001 0.000 0.309 187 S C 0.517 175.074 174.600 -0.072 0.000 1.247 187 S CA 0.766 58.948 58.200 -0.030 0.000 0.961 187 S CB -1.064 62.121 63.200 -0.025 0.000 1.074 187 S HN 0.690 nan 8.310 nan 0.000 0.625 188 R N 1.242 121.672 120.500 -0.117 0.000 2.294 188 R HA 0.373 4.712 4.340 -0.001 0.000 0.319 188 R C -0.344 175.737 176.300 -0.365 0.000 0.984 188 R CA -0.583 55.355 56.100 -0.270 0.000 0.861 188 R CB 0.448 30.521 30.300 -0.377 0.000 1.104 188 R HN 0.301 nan 8.270 nan 0.000 0.451 189 N N 2.574 121.088 118.700 -0.310 0.000 2.483 189 N HA 0.263 5.003 4.740 -0.001 0.000 0.269 189 N C -1.087 174.170 175.510 -0.421 0.000 1.209 189 N CA 0.225 53.149 53.050 -0.211 0.000 0.969 189 N CB 0.640 39.089 38.487 -0.064 0.000 1.173 189 N HN 0.333 nan 8.380 nan 0.000 0.475 190 F N -0.393 119.639 119.950 0.136 0.000 2.493 190 F HA 0.284 4.810 4.527 -0.001 0.000 0.329 190 F C 0.540 176.490 175.800 0.250 0.000 1.126 190 F CA -0.782 57.354 58.000 0.227 0.000 0.937 190 F CB 1.711 40.880 39.000 0.281 0.000 1.146 190 F HN 0.170 nan 8.300 nan 0.000 0.442 191 S N 3.395 119.308 115.700 0.355 0.000 2.456 191 S HA 0.552 5.021 4.470 -0.001 0.000 0.316 191 S C -0.521 174.064 174.600 -0.025 0.000 1.089 191 S CA -0.735 57.554 58.200 0.149 0.000 1.101 191 S CB 0.085 63.331 63.200 0.076 0.000 0.995 191 S HN 0.788 nan 8.310 nan 0.000 0.468 192 c N 5.538 123.931 118.600 -0.344 0.000 2.350 192 c HA 0.780 5.350 4.570 -0.001 0.000 0.348 192 c C -0.095 173.784 174.090 -0.353 0.000 1.260 192 c CA -0.977 54.829 56.329 -0.871 0.000 1.966 192 c CB -0.813 40.886 42.510 -1.352 0.000 2.380 192 c HN 0.843 nan 8.230 nan 0.000 0.535 193 M N 3.274 122.646 119.600 -0.380 0.000 2.142 193 M HA 0.423 4.902 4.480 -0.001 0.000 0.299 193 M C -1.340 174.869 176.300 -0.152 0.000 0.960 193 M CA -0.043 55.186 55.300 -0.119 0.000 0.920 193 M CB 1.521 34.067 32.600 -0.090 0.000 1.541 193 M HN 0.596 nan 8.290 nan 0.000 0.429 194 F N 3.019 122.898 119.950 -0.118 0.000 2.404 194 F HA 0.274 4.800 4.527 -0.001 0.000 0.358 194 F C -0.366 175.419 175.800 -0.025 0.000 1.120 194 F CA -0.346 57.566 58.000 -0.148 0.000 1.144 194 F CB 0.698 39.567 39.000 -0.218 0.000 1.133 194 F HN 0.591 nan 8.300 nan 0.000 0.495 195 W N 6.630 127.838 121.300 -0.152 0.000 2.294 195 W HA 0.260 4.920 4.660 -0.001 0.000 0.314 195 W C -0.665 175.752 176.519 -0.172 0.000 1.044 195 W CA -0.801 56.466 57.345 -0.130 0.000 1.284 195 W CB 1.050 30.426 29.460 -0.139 0.000 1.231 195 W HN 0.358 nan 8.180 nan 0.000 0.419 196 N N 4.855 123.175 118.700 -0.634 0.000 2.602 196 N HA 0.200 4.939 4.740 -0.001 0.000 0.238 196 N C 0.797 175.691 175.510 -1.027 0.000 1.084 196 N CA 0.432 53.120 53.050 -0.603 0.000 0.952 196 N CB 1.228 39.590 38.487 -0.209 0.000 1.244 196 N HN 0.514 nan 8.380 nan 0.000 0.512 197 A N 3.101 125.272 122.820 -1.082 0.000 1.877 197 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 197 A C 1.535 178.786 177.584 -0.554 0.000 1.186 197 A CA 1.413 52.847 52.037 -1.005 0.000 0.620 197 A CB -0.855 17.837 19.000 -0.512 0.000 0.822 197 A HN 0.845 nan 8.150 nan 0.000 0.443 198 H N -1.632 117.256 119.070 -0.302 0.000 2.518 198 H HA 0.013 4.569 4.556 -0.001 0.000 0.289 198 H C 1.202 176.435 175.328 -0.160 0.000 1.051 198 H CA 1.197 57.140 56.048 -0.176 0.000 1.280 198 H CB 0.052 29.725 29.762 -0.148 0.000 1.380 198 H HN 0.323 nan 8.280 nan 0.000 0.566 199 M N -0.370 119.143 119.600 -0.144 0.000 2.306 199 M HA 0.117 4.596 4.480 -0.001 0.000 0.292 199 M C 0.178 176.361 176.300 -0.196 0.000 1.018 199 M CA 0.223 55.453 55.300 -0.116 0.000 1.007 199 M CB 0.632 33.192 32.600 -0.067 0.000 1.510 199 M HN 0.005 nan 8.290 nan 0.000 0.537 200 K N 1.924 122.091 120.400 -0.390 0.000 3.077 200 K HA -0.198 4.122 4.320 -0.001 0.000 0.264 200 K C -0.022 176.404 176.600 -0.290 0.000 1.008 200 K CA 0.778 56.837 56.287 -0.379 0.000 0.740 200 K CB -1.187 31.324 32.500 0.017 0.000 1.273 200 K HN 0.479 nan 8.250 nan 0.000 0.477 201 E N 0.984 120.887 120.200 -0.495 0.000 2.199 201 E HA 0.422 4.771 4.350 -0.001 0.000 0.265 201 E C -1.400 175.207 176.600 0.012 0.000 0.882 201 E CA -0.882 55.446 56.400 -0.119 0.000 0.759 201 E CB 1.098 30.759 29.700 -0.065 0.000 1.148 201 E HN 0.202 nan 8.360 nan 0.000 0.412 202 L N 4.223 125.614 121.223 0.280 0.000 2.307 202 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 202 L C -0.717 176.263 176.870 0.183 0.000 1.023 202 L CA 0.010 55.053 54.840 0.337 0.000 0.810 202 L CB 1.685 43.955 42.059 0.352 0.000 1.231 202 L HN 0.681 nan 8.230 nan 0.000 0.423 203 T N 0.746 115.403 114.554 0.171 0.000 2.901 203 T HA 0.926 5.275 4.350 -0.001 0.000 0.293 203 T C -0.521 174.258 174.700 0.130 0.000 1.084 203 T CA -0.261 61.908 62.100 0.115 0.000 1.008 203 T CB 1.708 70.621 68.868 0.075 0.000 1.170 203 T HN 0.817 nan 8.240 nan 0.000 0.509 204 S N -0.378 115.370 115.700 0.079 0.000 2.565 204 S HA 0.842 5.311 4.470 -0.001 0.000 0.269 204 S C -1.242 173.382 174.600 0.040 0.000 1.153 204 S CA -0.735 57.510 58.200 0.075 0.000 0.835 204 S CB 1.227 64.455 63.200 0.047 0.000 1.122 204 S HN 1.767 nan 8.310 nan 0.000 0.462 205 A N 1.456 124.297 122.820 0.035 0.000 2.475 205 A HA 0.812 5.132 4.320 -0.001 0.000 0.301 205 A C -0.992 176.623 177.584 0.052 0.000 1.059 205 A CA -0.850 51.209 52.037 0.037 0.000 0.710 205 A CB 1.071 20.094 19.000 0.039 0.000 1.288 205 A HN 0.815 nan 8.150 nan 0.000 0.408 206 I N 2.003 122.615 120.570 0.070 0.000 2.392 206 I HA 0.402 4.571 4.170 -0.001 0.000 0.295 206 I C -0.588 175.610 176.117 0.135 0.000 0.985 206 I CA -0.214 61.145 61.300 0.099 0.000 1.221 206 I CB 1.342 39.383 38.000 0.069 0.000 1.366 206 I HN 0.493 nan 8.210 nan 0.000 0.467 207 I N 4.377 125.071 120.570 0.208 0.000 2.406 207 I HA 0.211 4.381 4.170 -0.001 0.000 0.290 207 I C -0.587 175.661 176.117 0.217 0.000 0.999 207 I CA -0.523 60.914 61.300 0.229 0.000 1.124 207 I CB 2.003 40.195 38.000 0.320 0.000 1.289 207 I HN 0.468 nan 8.210 nan 0.000 0.441 208 D N 8.563 129.054 120.400 0.152 0.000 2.392 208 D HA 0.467 5.106 4.640 -0.001 0.000 0.228 208 D C -2.298 174.078 176.300 0.126 0.000 1.074 208 D CA -1.405 52.667 54.000 0.120 0.000 0.838 208 D CB 1.301 42.145 40.800 0.074 0.000 1.067 208 D HN 0.168 nan 8.370 nan 0.000 0.511 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 63.182 63.100 0.137 0.000 0.800 209 P CB 0.000 31.821 31.700 0.201 0.000 0.726