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 2vl3_1_A DATA FIRST_RESID 0 DATA SEQUENCE SAPIKVGDAI PAVEVFEGEP GNKVNLAELF KGKKGVLFGV PGAFTPGCSK DATA SEQUENCE THLPGFVEQA EALKAKGVQV VACLSVNDAF VTGEWGRAHK AEGKVRLLAD DATA SEQUENCE PTGAFGKETD LLLDDSLVSI FGNRRLKRFS MVVQDGIVKA LNVEPDGTGL DATA SEQUENCE TCSLAPNIIS QL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.556 174.600 -0.073 0.000 1.055 0 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 0 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 1 A N 3.389 126.168 122.820 -0.069 0.000 2.409 1 A HA 0.713 5.031 4.320 -0.002 0.000 0.262 1 A C -2.601 174.933 177.584 -0.084 0.000 1.113 1 A CA -1.258 50.740 52.037 -0.064 0.000 0.790 1 A CB -0.558 18.410 19.000 -0.052 0.000 1.046 1 A HN 0.345 nan 8.150 nan 0.000 0.496 2 P HA 0.068 nan 4.420 nan 0.000 0.265 2 P C 0.127 177.362 177.300 -0.107 0.000 1.193 2 P CA 0.030 63.070 63.100 -0.100 0.000 0.765 2 P CB 0.305 31.960 31.700 -0.075 0.000 0.823 3 I N 2.961 123.442 120.570 -0.148 0.000 2.813 3 I HA 0.000 4.169 4.170 -0.002 0.000 0.287 3 I C 0.306 176.367 176.117 -0.094 0.000 1.196 3 I CA 0.575 61.792 61.300 -0.138 0.000 1.421 3 I CB 0.237 38.117 38.000 -0.200 0.000 1.365 3 I HN 0.351 nan 8.210 nan 0.000 0.591 4 K N 5.073 125.432 120.400 -0.067 0.000 2.466 4 K HA 0.443 4.761 4.320 -0.002 0.000 0.260 4 K C -1.251 175.331 176.600 -0.030 0.000 1.011 4 K CA -1.002 55.260 56.287 -0.042 0.000 0.871 4 K CB 1.780 34.260 32.500 -0.033 0.000 1.404 4 K HN 0.263 nan 8.250 nan 0.000 0.450 5 V N 1.656 121.560 119.914 -0.016 0.000 2.644 5 V HA 0.060 4.179 4.120 -0.002 0.000 0.305 5 V C 1.327 177.413 176.094 -0.014 0.000 1.053 5 V CA 2.246 64.540 62.300 -0.010 0.000 1.186 5 V CB 0.123 31.945 31.823 -0.002 0.000 0.895 5 V HN 1.142 nan 8.190 nan 0.000 0.490 6 G N 3.801 112.592 108.800 -0.014 0.000 2.278 6 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.210 6 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.210 6 G C -0.062 174.827 174.900 -0.017 0.000 1.000 6 G CA -0.029 45.063 45.100 -0.013 0.000 0.635 6 G HN 0.652 nan 8.290 nan 0.000 0.495 7 D N 1.291 121.676 120.400 -0.025 0.000 2.344 7 D HA 0.614 5.253 4.640 -0.002 0.000 0.244 7 D C 0.748 177.035 176.300 -0.023 0.000 1.134 7 D CA 0.746 54.729 54.000 -0.029 0.000 0.930 7 D CB 1.293 42.066 40.800 -0.045 0.000 1.175 7 D HN 0.706 nan 8.370 nan 0.000 0.437 8 A N 1.562 124.372 122.820 -0.017 0.000 2.327 8 A HA 0.325 4.644 4.320 -0.002 0.000 0.283 8 A C 0.211 177.797 177.584 0.003 0.000 1.127 8 A CA -0.609 51.426 52.037 -0.004 0.000 0.810 8 A CB 0.285 19.287 19.000 0.004 0.000 1.066 8 A HN 0.435 nan 8.150 nan 0.000 0.492 9 I N 3.749 124.333 120.570 0.024 0.000 2.683 9 I HA 0.091 4.260 4.170 -0.002 0.000 0.286 9 I C -1.597 174.575 176.117 0.092 0.000 1.175 9 I CA -1.250 60.098 61.300 0.079 0.000 1.429 9 I CB 0.173 38.225 38.000 0.087 0.000 1.371 9 I HN 0.483 nan 8.210 nan 0.000 0.569 10 P HA 0.145 nan 4.420 nan 0.000 0.275 10 P C -0.540 176.819 177.300 0.099 0.000 1.228 10 P CA -0.574 62.566 63.100 0.067 0.000 0.786 10 P CB 0.843 32.553 31.700 0.017 0.000 0.927 11 A N 3.286 126.139 122.820 0.056 0.000 3.029 11 A HA 0.258 4.576 4.320 -0.002 0.000 0.251 11 A C 0.431 178.034 177.584 0.032 0.000 1.749 11 A CA -0.278 51.784 52.037 0.042 0.000 1.386 11 A CB -1.186 17.826 19.000 0.021 0.000 1.043 11 A HN 0.365 nan 8.150 nan 0.000 0.638 12 V N 1.653 121.605 119.914 0.063 0.000 2.546 12 V HA 0.129 4.248 4.120 -0.002 0.000 0.284 12 V C 0.342 176.416 176.094 -0.033 0.000 1.050 12 V CA -0.510 61.818 62.300 0.046 0.000 0.981 12 V CB 1.323 33.230 31.823 0.140 0.000 0.990 12 V HN 0.664 nan 8.190 nan 0.000 0.474 13 E N 3.730 123.877 120.200 -0.090 0.000 2.200 13 E HA 0.492 4.841 4.350 -0.002 0.000 0.283 13 E C -0.448 175.908 176.600 -0.406 0.000 1.015 13 E CA -0.125 56.135 56.400 -0.234 0.000 0.819 13 E CB 1.961 31.533 29.700 -0.214 0.000 1.081 13 E HN 0.572 nan 8.360 nan 0.000 0.397 14 V N -0.347 119.227 119.914 -0.568 0.000 3.156 14 V HA 0.699 4.817 4.120 -0.002 0.000 0.311 14 V C -0.890 174.645 176.094 -0.933 0.000 1.208 14 V CA -1.014 60.899 62.300 -0.644 0.000 1.063 14 V CB 1.394 33.062 31.823 -0.258 0.000 1.098 14 V HN 0.431 nan 8.190 nan 0.000 0.452 15 F N -0.453 119.454 119.950 -0.072 0.000 2.577 15 F HA 0.789 5.315 4.527 -0.001 0.000 0.318 15 F C -0.009 175.737 175.800 -0.090 0.000 1.065 15 F CA -0.483 57.466 58.000 -0.085 0.000 0.929 15 F CB 2.040 40.977 39.000 -0.105 0.000 1.237 15 F HN 0.710 nan 8.300 nan 0.000 0.468 16 E N 0.383 120.637 120.200 0.089 0.000 2.241 16 E HA 0.472 4.821 4.350 -0.002 0.000 0.263 16 E C 0.517 177.131 176.600 0.023 0.000 0.882 16 E CA 0.166 56.577 56.400 0.019 0.000 0.769 16 E CB 1.528 31.209 29.700 -0.030 0.000 1.185 16 E HN 0.834 nan 8.360 nan 0.000 0.415 17 G N 4.439 113.251 108.800 0.021 0.000 2.609 17 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.235 17 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.235 17 G C -0.052 174.853 174.900 0.007 0.000 1.177 17 G CA 0.910 46.029 45.100 0.032 0.000 0.707 17 G HN 0.599 nan 8.290 nan 0.000 0.513 18 E N -1.004 119.165 120.200 -0.052 0.000 2.416 18 E HA 0.522 4.871 4.350 -0.002 0.000 0.280 18 E C -2.742 173.730 176.600 -0.214 0.000 1.055 18 E CA -1.527 54.751 56.400 -0.203 0.000 0.825 18 E CB 0.996 30.674 29.700 -0.037 0.000 1.312 18 E HN 0.016 nan 8.360 nan 0.000 0.452 19 P HA -0.061 nan 4.420 nan 0.000 0.222 19 P C 1.197 178.413 177.300 -0.140 0.000 1.147 19 P CA 1.450 64.274 63.100 -0.459 0.000 0.790 19 P CB 0.058 31.431 31.700 -0.545 0.000 0.780 20 G N -1.070 107.699 108.800 -0.051 0.000 2.534 20 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.217 20 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.217 20 G C 0.748 175.698 174.900 0.084 0.000 1.128 20 G CA 0.195 45.313 45.100 0.030 0.000 0.784 20 G HN 0.248 nan 8.290 nan 0.000 0.542 21 N N 1.302 120.065 118.700 0.104 0.000 2.527 21 N HA 0.262 5.000 4.740 -0.002 0.000 0.236 21 N C -0.530 175.055 175.510 0.125 0.000 0.999 21 N CA 0.048 53.150 53.050 0.086 0.000 0.935 21 N CB 1.223 39.737 38.487 0.044 0.000 1.132 21 N HN 0.257 nan 8.380 nan 0.000 0.511 22 K N 0.794 121.227 120.400 0.055 0.000 2.143 22 K HA 0.539 4.857 4.320 -0.002 0.000 0.272 22 K C -0.441 176.059 176.600 -0.168 0.000 1.001 22 K CA -0.651 55.563 56.287 -0.121 0.000 0.915 22 K CB 1.843 34.282 32.500 -0.102 0.000 1.047 22 K HN 0.058 nan 8.250 nan 0.000 0.458 23 V N 2.466 122.218 119.914 -0.270 0.000 2.588 23 V HA 0.174 4.293 4.120 -0.002 0.000 0.304 23 V C -0.548 175.418 176.094 -0.212 0.000 1.042 23 V CA -1.078 61.098 62.300 -0.206 0.000 0.877 23 V CB 1.790 33.496 31.823 -0.196 0.000 0.996 23 V HN 0.740 nan 8.190 nan 0.000 0.425 24 N N 3.876 122.488 118.700 -0.148 0.000 2.426 24 N HA 0.325 5.064 4.740 -0.002 0.000 0.257 24 N C 0.807 176.271 175.510 -0.077 0.000 1.002 24 N CA -0.263 52.723 53.050 -0.106 0.000 0.942 24 N CB 1.636 40.081 38.487 -0.071 0.000 1.112 24 N HN 0.670 nan 8.380 nan 0.000 0.499 25 L N 2.850 124.049 121.223 -0.038 0.000 2.191 25 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 25 L C 2.277 179.233 176.870 0.143 0.000 1.103 25 L CA 1.116 55.981 54.840 0.042 0.000 0.769 25 L CB -0.285 41.828 42.059 0.090 0.000 0.908 25 L HN 0.589 nan 8.230 nan 0.000 0.438 26 A N 0.244 123.120 122.820 0.093 0.000 1.858 26 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 26 A C 2.166 179.789 177.584 0.066 0.000 1.190 26 A CA 1.651 53.748 52.037 0.099 0.000 0.617 26 A CB -0.435 18.599 19.000 0.057 0.000 0.827 26 A HN 0.432 nan 8.150 nan 0.000 0.443 27 E N -0.704 119.500 120.200 0.006 0.000 2.110 27 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 27 E C 1.885 178.444 176.600 -0.068 0.000 0.988 27 E CA 1.122 57.507 56.400 -0.025 0.000 0.804 27 E CB -0.269 29.403 29.700 -0.047 0.000 0.745 27 E HN 0.481 nan 8.360 nan 0.000 0.458 28 L N -0.182 120.959 121.223 -0.138 0.000 2.127 28 L HA -0.145 4.194 4.340 -0.002 0.000 0.211 28 L C 1.400 178.000 176.870 -0.450 0.000 1.089 28 L CA 1.678 56.308 54.840 -0.349 0.000 0.757 28 L CB -0.066 41.664 42.059 -0.548 0.000 0.899 28 L HN 0.022 nan 8.230 nan 0.000 0.434 29 F N -0.874 119.058 119.950 -0.030 0.000 2.695 29 F HA 0.263 4.789 4.527 -0.002 0.000 0.303 29 F C 1.125 176.919 175.800 -0.010 0.000 1.091 29 F CA -0.458 57.531 58.000 -0.018 0.000 1.300 29 F CB -0.276 38.718 39.000 -0.011 0.000 1.071 29 F HN -0.127 nan 8.300 nan 0.000 0.578 30 K N 0.470 120.932 120.400 0.104 0.000 2.416 30 K HA 0.320 4.639 4.320 -0.002 0.000 0.283 30 K C 1.232 177.860 176.600 0.047 0.000 1.037 30 K CA 0.890 57.218 56.287 0.068 0.000 0.995 30 K CB 0.171 32.691 32.500 0.033 0.000 0.938 30 K HN 0.358 nan 8.250 nan 0.000 0.475 31 G N 3.100 111.929 108.800 0.048 0.000 2.179 31 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.257 31 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.257 31 G C -0.368 174.556 174.900 0.040 0.000 1.010 31 G CA 0.663 45.784 45.100 0.035 0.000 0.736 31 G HN 0.585 nan 8.290 nan 0.000 0.513 32 K N -0.937 119.503 120.400 0.066 0.000 2.480 32 K HA 0.514 4.832 4.320 -0.002 0.000 0.258 32 K C -0.425 176.237 176.600 0.104 0.000 0.990 32 K CA -0.999 55.333 56.287 0.074 0.000 0.857 32 K CB 1.993 34.538 32.500 0.074 0.000 1.384 32 K HN 0.073 nan 8.250 nan 0.000 0.446 33 K N 0.773 121.229 120.400 0.092 0.000 2.201 33 K HA 0.482 4.800 4.320 -0.002 0.000 0.278 33 K C -0.640 176.054 176.600 0.156 0.000 1.027 33 K CA -0.355 55.993 56.287 0.102 0.000 0.909 33 K CB 1.211 33.752 32.500 0.069 0.000 1.062 33 K HN 0.780 nan 8.250 nan 0.000 0.465 34 G N 1.258 110.180 108.800 0.202 0.000 2.694 34 G HA2 0.562 4.521 3.960 -0.002 0.000 0.290 34 G HA3 0.562 4.521 3.960 -0.002 0.000 0.290 34 G C -1.693 173.313 174.900 0.177 0.000 1.386 34 G CA -0.553 44.743 45.100 0.327 0.000 0.872 34 G HN 0.423 nan 8.290 nan 0.000 0.475 35 V N 0.490 120.541 119.914 0.227 0.000 2.577 35 V HA 0.559 4.678 4.120 -0.002 0.000 0.303 35 V C -0.934 175.220 176.094 0.099 0.000 1.042 35 V CA -0.660 61.702 62.300 0.104 0.000 0.872 35 V CB 1.502 33.399 31.823 0.124 0.000 0.998 35 V HN 0.719 nan 8.190 nan 0.000 0.423 36 L N 6.863 128.069 121.223 -0.028 0.000 2.322 36 L HA 0.845 5.183 4.340 -0.002 0.000 0.281 36 L C -0.866 175.921 176.870 -0.138 0.000 1.014 36 L CA -0.102 54.700 54.840 -0.063 0.000 0.815 36 L CB 1.344 43.352 42.059 -0.085 0.000 1.247 36 L HN 0.601 nan 8.230 nan 0.000 0.421 37 F N 2.252 121.868 119.950 -0.556 0.000 2.577 37 F HA 0.976 5.502 4.527 -0.001 0.000 0.318 37 F C -0.018 175.190 175.800 -0.987 0.000 1.065 37 F CA -0.932 56.554 58.000 -0.856 0.000 0.929 37 F CB 1.402 39.906 39.000 -0.828 0.000 1.237 37 F HN 0.609 nan 8.300 nan 0.000 0.468 38 G N 0.963 108.961 108.800 -1.336 0.000 2.448 38 G HA2 0.669 4.628 3.960 -0.002 0.000 0.324 38 G HA3 0.669 4.628 3.960 -0.002 0.000 0.324 38 G C -1.493 173.327 174.900 -0.132 0.000 1.203 38 G CA -0.831 43.835 45.100 -0.723 0.000 0.954 38 G HN 1.333 nan 8.290 nan 0.000 0.480 39 V N -0.244 119.659 119.914 -0.018 0.000 2.962 39 V HA 0.680 4.799 4.120 -0.002 0.000 0.313 39 V C -2.322 173.775 176.094 0.004 0.000 1.099 39 V CA -2.275 60.089 62.300 0.106 0.000 0.971 39 V CB 2.263 34.199 31.823 0.189 0.000 1.028 39 V HN 0.421 nan 8.190 nan 0.000 0.430 40 P HA 0.212 nan 4.420 nan 0.000 0.219 40 P C 0.577 177.629 177.300 -0.412 0.000 1.150 40 P CA 1.643 64.611 63.100 -0.220 0.000 0.814 40 P CB 0.118 31.724 31.700 -0.157 0.000 0.787 41 G N -1.712 106.907 108.800 -0.302 0.000 2.716 41 G HA2 0.501 4.460 3.960 -0.002 0.000 0.299 41 G HA3 0.501 4.460 3.960 -0.002 0.000 0.299 41 G C -1.228 173.328 174.900 -0.574 0.000 1.450 41 G CA -0.156 44.727 45.100 -0.363 0.000 0.968 41 G HN 0.137 nan 8.290 nan 0.000 0.566 42 A N 1.047 123.386 122.820 -0.802 0.000 2.561 42 A HA 0.536 4.854 4.320 -0.002 0.000 0.234 42 A C 0.883 177.827 177.584 -1.066 0.000 1.055 42 A CA 0.997 51.998 52.037 -1.726 0.000 0.756 42 A CB -0.515 17.969 19.000 -0.859 0.000 0.986 42 A HN 1.768 nan 8.150 nan 0.000 0.505 43 F N -0.850 118.233 119.950 -1.444 0.000 2.871 43 F HA -0.244 4.281 4.527 -0.002 0.000 0.326 43 F C 1.376 177.114 175.800 -0.103 0.000 0.675 43 F CA 1.386 59.170 58.000 -0.360 0.000 1.188 43 F CB -2.515 36.368 39.000 -0.195 0.000 1.567 43 F HN 0.916 nan 8.300 nan 0.000 0.325 44 T N -2.586 111.968 114.554 -0.001 0.000 2.899 44 T HA 0.474 4.823 4.350 -0.002 0.000 0.284 44 T C -1.244 173.555 174.700 0.165 0.000 1.004 44 T CA -1.381 60.792 62.100 0.122 0.000 1.043 44 T CB 2.121 71.077 68.868 0.146 0.000 1.013 44 T HN -0.227 nan 8.240 nan 0.000 0.518 45 P HA -0.024 nan 4.420 nan 0.000 0.213 45 P C 1.856 179.251 177.300 0.158 0.000 1.170 45 P CA 1.543 64.736 63.100 0.154 0.000 0.902 45 P CB -0.477 31.293 31.700 0.115 0.000 0.789 46 G N -0.819 108.066 108.800 0.141 0.000 2.418 46 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.217 46 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.217 46 G C 1.456 176.463 174.900 0.179 0.000 1.158 46 G CA 1.052 46.230 45.100 0.130 0.000 0.771 46 G HN 0.273 nan 8.290 nan 0.000 0.545 47 C N 0.810 120.246 119.300 0.226 0.000 2.456 47 C HA 0.168 4.627 4.460 -0.002 0.000 0.279 47 C C 2.973 178.204 174.990 0.401 0.000 1.427 47 C CA 0.836 60.061 59.018 0.345 0.000 1.778 47 C CB -0.536 27.390 27.740 0.310 0.000 1.842 47 C HN 0.337 nan 8.230 nan 0.000 0.531 48 S N 0.122 116.024 115.700 0.338 0.000 2.511 48 S HA 0.054 4.522 4.470 -0.002 0.000 0.214 48 S C 1.515 176.261 174.600 0.245 0.000 0.997 48 S CA 0.360 58.763 58.200 0.339 0.000 0.908 48 S CB 0.147 63.661 63.200 0.523 0.000 0.803 48 S HN 0.577 nan 8.310 nan 0.000 0.504 49 K N 0.589 121.104 120.400 0.193 0.000 2.354 49 K HA 0.274 4.593 4.320 -0.002 0.000 0.194 49 K C 1.347 178.004 176.600 0.096 0.000 1.045 49 K CA 0.702 57.078 56.287 0.149 0.000 1.026 49 K CB 0.483 33.058 32.500 0.126 0.000 0.866 49 K HN 0.141 nan 8.250 nan 0.000 0.530 50 T N -1.975 112.638 114.554 0.098 0.000 3.280 50 T HA 0.092 4.440 4.350 -0.002 0.000 0.256 50 T C 1.219 175.975 174.700 0.092 0.000 0.995 50 T CA -0.041 62.098 62.100 0.064 0.000 1.144 50 T CB -0.221 68.675 68.868 0.047 0.000 1.140 50 T HN 0.163 nan 8.240 nan 0.000 0.423 51 H N 0.468 119.553 119.070 0.026 0.000 2.268 51 H HA 0.050 4.605 4.556 -0.002 0.000 0.304 51 H C 2.292 177.639 175.328 0.032 0.000 1.064 51 H CA 1.154 57.224 56.048 0.036 0.000 1.316 51 H CB -0.023 29.823 29.762 0.140 0.000 1.386 51 H HN 0.023 nan 8.280 nan 0.000 0.496 52 L N 1.327 122.602 121.223 0.087 0.000 1.989 52 L HA -0.077 4.262 4.340 -0.002 0.000 0.211 52 L C -1.026 175.757 176.870 -0.146 0.000 1.071 52 L CA 1.643 56.417 54.840 -0.110 0.000 0.749 52 L CB -1.212 40.493 42.059 -0.591 0.000 0.890 52 L HN 0.202 nan 8.230 nan 0.000 0.431 53 P HA -0.112 nan 4.420 nan 0.000 0.216 53 P C 1.682 178.937 177.300 -0.075 0.000 1.150 53 P CA 1.810 64.865 63.100 -0.075 0.000 0.837 53 P CB -0.458 31.242 31.700 -0.001 0.000 0.786 54 G N -1.067 107.667 108.800 -0.108 0.000 2.476 54 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 54 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 54 G C 1.254 175.961 174.900 -0.322 0.000 1.164 54 G CA 0.654 45.620 45.100 -0.224 0.000 0.768 54 G HN 0.172 nan 8.290 nan 0.000 0.560 55 F N 0.324 120.117 119.950 -0.262 0.000 2.206 55 F HA 0.011 4.537 4.527 -0.001 0.000 0.298 55 F C 2.871 178.593 175.800 -0.130 0.000 1.090 55 F CA 0.630 58.477 58.000 -0.255 0.000 1.323 55 F CB -0.442 38.290 39.000 -0.447 0.000 1.028 55 F HN -0.030 nan 8.300 nan 0.000 0.492 56 V N 0.102 120.046 119.914 0.049 0.000 2.287 56 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 56 V C 2.382 178.469 176.094 -0.011 0.000 1.053 56 V CA 2.230 64.537 62.300 0.012 0.000 1.027 56 V CB -0.640 31.170 31.823 -0.021 0.000 0.646 56 V HN 0.285 nan 8.190 nan 0.000 0.447 57 E N 0.281 120.457 120.200 -0.040 0.000 2.077 57 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 57 E C 2.023 178.590 176.600 -0.056 0.000 0.989 57 E CA 1.373 57.744 56.400 -0.048 0.000 0.800 57 E CB -0.251 29.411 29.700 -0.062 0.000 0.746 57 E HN 0.521 nan 8.360 nan 0.000 0.452 58 Q N -0.388 119.361 119.800 -0.085 0.000 2.322 58 Q HA 0.232 4.570 4.340 -0.002 0.000 0.203 58 Q C 1.469 177.455 176.000 -0.024 0.000 0.923 58 Q CA 0.606 56.361 55.803 -0.081 0.000 0.949 58 Q CB 0.526 29.166 28.738 -0.165 0.000 1.039 58 Q HN 0.416 nan 8.270 nan 0.000 0.496 59 A N 0.899 123.720 122.820 0.002 0.000 1.883 59 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 59 A C 1.957 179.552 177.584 0.018 0.000 1.186 59 A CA 1.579 53.634 52.037 0.030 0.000 0.624 59 A CB -0.156 18.859 19.000 0.025 0.000 0.822 59 A HN 0.242 nan 8.150 nan 0.000 0.444 60 E N -0.068 120.135 120.200 0.004 0.000 2.051 60 E HA -0.033 4.315 4.350 -0.002 0.000 0.192 60 E C 2.257 178.858 176.600 0.002 0.000 0.991 60 E CA 1.382 57.783 56.400 0.002 0.000 0.799 60 E CB -0.475 29.223 29.700 -0.004 0.000 0.748 60 E HN 0.574 nan 8.360 nan 0.000 0.449 61 A N 0.442 123.259 122.820 -0.006 0.000 1.940 61 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 61 A C 2.174 179.759 177.584 0.003 0.000 1.176 61 A CA 1.233 53.265 52.037 -0.009 0.000 0.631 61 A CB -0.658 18.328 19.000 -0.025 0.000 0.814 61 A HN 0.202 nan 8.150 nan 0.000 0.446 62 L N -1.069 120.163 121.223 0.015 0.000 2.056 62 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 62 L C 2.552 179.444 176.870 0.037 0.000 1.078 62 L CA 1.555 56.418 54.840 0.038 0.000 0.749 62 L CB -0.393 41.712 42.059 0.076 0.000 0.901 62 L HN 0.310 nan 8.230 nan 0.000 0.433 63 K N 0.178 120.597 120.400 0.031 0.000 2.097 63 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 63 K C 2.173 178.784 176.600 0.018 0.000 1.049 63 K CA 1.238 57.540 56.287 0.025 0.000 0.933 63 K CB -0.235 32.276 32.500 0.018 0.000 0.717 63 K HN 0.276 nan 8.250 nan 0.000 0.442 64 A N 1.454 124.282 122.820 0.013 0.000 2.070 64 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 64 A C 1.445 179.036 177.584 0.012 0.000 1.159 64 A CA 1.368 53.410 52.037 0.009 0.000 0.656 64 A CB -0.131 18.872 19.000 0.004 0.000 0.800 64 A HN 0.180 nan 8.150 nan 0.000 0.453 65 K N -1.460 118.950 120.400 0.017 0.000 2.446 65 K HA 0.287 4.606 4.320 -0.002 0.000 0.203 65 K C 0.869 177.484 176.600 0.025 0.000 1.027 65 K CA 0.401 56.700 56.287 0.019 0.000 1.166 65 K CB 0.108 32.620 32.500 0.021 0.000 0.869 65 K HN 0.589 nan 8.250 nan 0.000 0.504 66 G N 1.009 109.824 108.800 0.025 0.000 2.157 66 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.248 66 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.248 66 G C 0.151 175.074 174.900 0.039 0.000 0.979 66 G CA -0.172 44.945 45.100 0.028 0.000 0.650 66 G HN 0.137 nan 8.290 nan 0.000 0.529 67 V N 1.416 121.359 119.914 0.047 0.000 2.421 67 V HA 0.188 4.307 4.120 -0.002 0.000 0.271 67 V C 1.408 177.534 176.094 0.054 0.000 1.031 67 V CA 0.926 63.266 62.300 0.065 0.000 1.032 67 V CB 1.207 33.079 31.823 0.083 0.000 1.009 67 V HN 0.527 nan 8.190 nan 0.000 0.477 68 Q N 3.323 123.154 119.800 0.052 0.000 2.408 68 Q HA 0.213 4.552 4.340 -0.002 0.000 0.205 68 Q C 0.243 176.245 176.000 0.004 0.000 0.919 68 Q CA 0.356 56.173 55.803 0.023 0.000 0.932 68 Q CB 1.391 30.137 28.738 0.013 0.000 1.058 68 Q HN 0.629 nan 8.270 nan 0.000 0.517 69 V N -0.504 119.429 119.914 0.031 0.000 2.711 69 V HA 0.442 4.561 4.120 -0.002 0.000 0.304 69 V C -1.666 174.473 176.094 0.075 0.000 1.097 69 V CA -0.741 61.549 62.300 -0.016 0.000 0.906 69 V CB 2.132 33.847 31.823 -0.180 0.000 1.015 69 V HN -0.222 nan 8.190 nan 0.000 0.427 70 V N 6.427 126.361 119.914 0.034 0.000 2.407 70 V HA 0.919 5.038 4.120 -0.002 0.000 0.291 70 V C 0.369 176.443 176.094 -0.033 0.000 1.018 70 V CA 0.158 62.494 62.300 0.060 0.000 0.842 70 V CB 1.367 33.249 31.823 0.099 0.000 0.996 70 V HN 1.307 nan 8.190 nan 0.000 0.426 71 A N 3.565 126.337 122.820 -0.080 0.000 2.365 71 A HA 0.743 5.062 4.320 -0.002 0.000 0.318 71 A C -0.575 176.622 177.584 -0.645 0.000 1.091 71 A CA -0.483 51.403 52.037 -0.252 0.000 0.763 71 A CB 1.590 20.485 19.000 -0.176 0.000 1.248 71 A HN 0.952 nan 8.150 nan 0.000 0.442 72 C N 3.782 122.611 119.300 -0.785 0.000 2.303 72 C HA 0.745 5.203 4.460 -0.002 0.000 0.326 72 C C -0.816 173.802 174.990 -0.620 0.000 1.285 72 C CA -0.556 57.713 59.018 -1.249 0.000 1.675 72 C CB -0.272 26.789 27.740 -1.133 0.000 2.289 72 C HN 0.870 nan 8.230 nan 0.000 0.512 73 L N 6.514 127.391 121.223 -0.578 0.000 2.322 73 L HA 0.794 5.133 4.340 -0.002 0.000 0.281 73 L C 0.070 176.838 176.870 -0.170 0.000 1.014 73 L CA 0.721 55.379 54.840 -0.304 0.000 0.815 73 L CB 1.773 43.653 42.059 -0.299 0.000 1.247 73 L HN 0.932 nan 8.230 nan 0.000 0.421 74 S N 2.979 118.629 115.700 -0.084 0.000 2.564 74 S HA 0.636 5.105 4.470 -0.002 0.000 0.274 74 S C -0.919 173.664 174.600 -0.027 0.000 1.124 74 S CA -0.862 57.305 58.200 -0.055 0.000 0.869 74 S CB 1.563 64.711 63.200 -0.086 0.000 1.105 74 S HN 0.288 nan 8.310 nan 0.000 0.472 75 V N 2.966 122.856 119.914 -0.039 0.000 2.287 75 V HA 0.393 4.512 4.120 -0.002 0.000 0.246 75 V C -0.219 175.849 176.094 -0.043 0.000 1.165 75 V CA 0.006 62.293 62.300 -0.023 0.000 1.088 75 V CB -1.469 30.340 31.823 -0.024 0.000 1.242 75 V HN 0.862 nan 8.190 nan 0.000 0.497 76 N N 1.788 120.482 118.700 -0.010 0.000 2.825 76 N HA 0.426 5.165 4.740 -0.002 0.000 0.253 76 N C -1.242 174.282 175.510 0.023 0.000 1.426 76 N CA -0.998 52.054 53.050 0.004 0.000 0.851 76 N CB 1.795 40.281 38.487 -0.001 0.000 1.470 76 N HN 0.667 nan 8.380 nan 0.000 0.517 77 D N -0.378 120.040 120.400 0.031 0.000 2.344 77 D HA 0.391 5.030 4.640 -0.002 0.000 0.244 77 D C 0.623 176.907 176.300 -0.026 0.000 1.134 77 D CA -0.679 53.313 54.000 -0.014 0.000 0.930 77 D CB 0.847 41.664 40.800 0.029 0.000 1.175 77 D HN 0.525 nan 8.370 nan 0.000 0.437 78 A N 0.667 123.381 122.820 -0.176 0.000 2.015 78 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 78 A C 1.714 179.248 177.584 -0.084 0.000 1.163 78 A CA 0.624 52.577 52.037 -0.141 0.000 0.646 78 A CB -0.949 17.931 19.000 -0.200 0.000 0.806 78 A HN 0.581 nan 8.150 nan 0.000 0.448 79 F N 0.143 120.122 119.950 0.049 0.000 2.065 79 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 79 F C 2.485 178.358 175.800 0.123 0.000 1.112 79 F CA 1.528 59.568 58.000 0.067 0.000 1.212 79 F CB -1.230 37.794 39.000 0.041 0.000 0.975 79 F HN 0.032 nan 8.300 nan 0.000 0.476 80 V N 0.214 120.321 119.914 0.322 0.000 2.255 80 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 80 V C 2.572 178.877 176.094 0.352 0.000 1.051 80 V CA 2.550 65.050 62.300 0.333 0.000 1.018 80 V CB -1.462 30.512 31.823 0.252 0.000 0.641 80 V HN 0.589 nan 8.190 nan 0.000 0.445 81 T N -1.476 113.218 114.554 0.234 0.000 2.833 81 T HA -0.088 4.261 4.350 -0.002 0.000 0.269 81 T C 1.931 176.766 174.700 0.226 0.000 1.054 81 T CA 1.478 63.725 62.100 0.245 0.000 1.135 81 T CB -0.768 68.192 68.868 0.153 0.000 0.869 81 T HN 0.491 nan 8.240 nan 0.000 0.466 82 G N 1.313 110.225 108.800 0.187 0.000 2.402 82 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.216 82 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.216 82 G C 1.701 176.711 174.900 0.184 0.000 1.162 82 G CA 0.451 45.641 45.100 0.150 0.000 0.777 82 G HN 0.443 nan 8.290 nan 0.000 0.539 83 E N -0.279 120.086 120.200 0.274 0.000 2.107 83 E HA -0.093 4.255 4.350 -0.002 0.000 0.191 83 E C 2.032 178.855 176.600 0.373 0.000 0.982 83 E CA 0.470 57.066 56.400 0.327 0.000 0.809 83 E CB -0.300 29.636 29.700 0.392 0.000 0.756 83 E HN 0.599 nan 8.360 nan 0.000 0.459 84 W N 1.963 123.291 121.300 0.047 0.000 2.358 84 W HA -0.071 4.587 4.660 -0.003 0.000 0.303 84 W C 2.272 178.734 176.519 -0.095 0.000 1.208 84 W CA 2.026 59.131 57.345 -0.400 0.000 1.274 84 W CB -0.810 28.282 29.460 -0.613 0.000 1.138 84 W HN 0.070 nan 8.180 nan 0.000 0.515 85 G N 0.067 108.848 108.800 -0.032 0.000 2.418 85 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 85 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 85 G C 1.665 176.519 174.900 -0.075 0.000 1.158 85 G CA 1.024 46.036 45.100 -0.147 0.000 0.771 85 G HN 0.248 nan 8.290 nan 0.000 0.545 86 R N 0.404 120.907 120.500 0.005 0.000 2.081 86 R HA 0.029 4.368 4.340 -0.002 0.000 0.235 86 R C 2.992 179.286 176.300 -0.009 0.000 1.131 86 R CA 1.220 57.330 56.100 0.016 0.000 0.960 86 R CB -0.358 29.979 30.300 0.060 0.000 0.856 86 R HN 0.337 nan 8.270 nan 0.000 0.436 87 A N 0.184 123.001 122.820 -0.004 0.000 2.024 87 A HA -0.160 4.159 4.320 -0.002 0.000 0.220 87 A C 1.105 178.489 177.584 -0.334 0.000 1.164 87 A CA 1.317 53.292 52.037 -0.103 0.000 0.643 87 A CB -0.362 18.635 19.000 -0.005 0.000 0.806 87 A HN 0.378 nan 8.150 nan 0.000 0.451 88 H N -1.057 117.916 119.070 -0.162 0.000 2.505 88 H HA 0.184 4.738 4.556 -0.002 0.000 0.286 88 H C -0.466 174.784 175.328 -0.132 0.000 1.072 88 H CA -0.008 55.933 56.048 -0.179 0.000 1.141 88 H CB 0.039 29.598 29.762 -0.338 0.000 1.550 88 H HN 0.478 nan 8.280 nan 0.000 0.547 89 K N 0.797 121.178 120.400 -0.032 0.000 3.730 89 K HA -0.197 4.122 4.320 -0.002 0.000 0.276 89 K C 0.708 177.291 176.600 -0.028 0.000 0.904 89 K CA 0.330 56.602 56.287 -0.025 0.000 0.741 89 K CB -0.890 31.599 32.500 -0.019 0.000 1.542 89 K HN 0.429 nan 8.250 nan 0.000 0.446 90 A N 0.681 123.473 122.820 -0.046 0.000 2.267 90 A HA -0.007 4.312 4.320 -0.002 0.000 0.213 90 A C 0.619 178.177 177.584 -0.043 0.000 1.192 90 A CA -0.080 51.922 52.037 -0.058 0.000 0.851 90 A CB 0.195 19.129 19.000 -0.109 0.000 0.881 90 A HN 0.492 nan 8.150 nan 0.000 0.494 91 E N 0.121 120.301 120.200 -0.033 0.000 2.480 91 E HA 0.237 4.586 4.350 -0.002 0.000 0.258 91 E C 1.238 177.824 176.600 -0.024 0.000 0.984 91 E CA 0.945 57.329 56.400 -0.027 0.000 0.930 91 E CB 0.093 29.783 29.700 -0.017 0.000 0.936 91 E HN 0.680 nan 8.360 nan 0.000 0.466 92 G N 4.371 113.155 108.800 -0.027 0.000 2.184 92 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.264 92 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.264 92 G C 0.868 175.757 174.900 -0.018 0.000 0.975 92 G CA 0.889 45.975 45.100 -0.023 0.000 0.642 92 G HN 0.609 nan 8.290 nan 0.000 0.536 93 K N -1.443 118.946 120.400 -0.019 0.000 2.380 93 K HA 0.500 4.819 4.320 -0.002 0.000 0.200 93 K C 0.230 176.832 176.600 0.003 0.000 1.201 93 K CA 0.815 57.099 56.287 -0.005 0.000 0.916 93 K CB 1.346 33.844 32.500 -0.002 0.000 1.187 93 K HN 0.230 nan 8.250 nan 0.000 0.498 94 V N 2.946 122.848 119.914 -0.020 0.000 2.668 94 V HA 0.292 4.411 4.120 -0.002 0.000 0.304 94 V C -0.985 175.058 176.094 -0.086 0.000 1.071 94 V CA -1.091 61.190 62.300 -0.030 0.000 0.894 94 V CB 1.877 33.703 31.823 0.005 0.000 1.008 94 V HN 0.162 nan 8.190 nan 0.000 0.425 95 R N 4.403 124.836 120.500 -0.112 0.000 2.347 95 R HA 0.389 4.728 4.340 -0.002 0.000 0.304 95 R C -0.892 175.304 176.300 -0.173 0.000 1.072 95 R CA -0.516 55.503 56.100 -0.135 0.000 0.980 95 R CB 0.685 30.892 30.300 -0.155 0.000 0.986 95 R HN 0.382 nan 8.270 nan 0.000 0.448 96 L N 5.665 126.807 121.223 -0.134 0.000 2.260 96 L HA 0.414 4.752 4.340 -0.002 0.000 0.289 96 L C 0.140 176.958 176.870 -0.087 0.000 1.057 96 L CA -0.180 54.590 54.840 -0.117 0.000 0.811 96 L CB 0.614 42.642 42.059 -0.052 0.000 1.184 96 L HN 0.399 nan 8.230 nan 0.000 0.429 97 L N 3.171 124.324 121.223 -0.116 0.000 2.341 97 L HA 0.673 5.012 4.340 -0.002 0.000 0.278 97 L C 0.152 176.994 176.870 -0.048 0.000 1.005 97 L CA -0.626 54.156 54.840 -0.096 0.000 0.818 97 L CB 2.066 44.029 42.059 -0.161 0.000 1.259 97 L HN 0.628 nan 8.230 nan 0.000 0.418 98 A N 1.347 124.179 122.820 0.020 0.000 2.271 98 A HA 0.458 4.777 4.320 -0.002 0.000 0.317 98 A C -0.734 176.927 177.584 0.128 0.000 1.245 98 A CA -0.352 51.728 52.037 0.072 0.000 0.857 98 A CB 0.645 19.700 19.000 0.093 0.000 1.175 98 A HN 0.668 nan 8.150 nan 0.000 0.512 99 D N 4.154 124.605 120.400 0.084 0.000 2.483 99 D HA 0.305 4.944 4.640 -0.002 0.000 0.281 99 D C -1.612 174.752 176.300 0.108 0.000 1.174 99 D CA -1.910 52.157 54.000 0.113 0.000 0.938 99 D CB 1.050 41.898 40.800 0.079 0.000 1.002 99 D HN 0.224 nan 8.370 nan 0.000 0.501 100 P HA -0.094 nan 4.420 nan 0.000 0.220 100 P C 1.032 178.366 177.300 0.057 0.000 1.148 100 P CA 1.046 64.183 63.100 0.062 0.000 0.803 100 P CB -0.000 31.710 31.700 0.018 0.000 0.782 101 T N -5.481 109.121 114.554 0.080 0.000 3.122 101 T HA 0.390 4.739 4.350 -0.002 0.000 0.250 101 T C 1.359 176.096 174.700 0.062 0.000 1.067 101 T CA 0.331 62.469 62.100 0.064 0.000 0.966 101 T CB -1.001 67.908 68.868 0.068 0.000 1.002 101 T HN 0.220 nan 8.240 nan 0.000 0.542 102 G N 0.983 109.827 108.800 0.073 0.000 2.198 102 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.260 102 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.260 102 G C 1.081 176.031 174.900 0.083 0.000 1.025 102 G CA 0.120 45.266 45.100 0.077 0.000 0.769 102 G HN 1.016 nan 8.290 nan 0.000 0.507 103 A N -0.445 122.433 122.820 0.097 0.000 1.908 103 A HA 0.135 4.454 4.320 -0.002 0.000 0.218 103 A C 1.975 179.613 177.584 0.091 0.000 1.181 103 A CA 2.192 54.278 52.037 0.082 0.000 0.627 103 A CB -0.411 18.640 19.000 0.085 0.000 0.818 103 A HN 1.271 nan 8.150 nan 0.000 0.445 104 F N 1.045 120.992 119.950 -0.006 0.000 2.102 104 F HA 0.006 4.531 4.527 -0.004 0.000 0.298 104 F C 2.337 178.112 175.800 -0.041 0.000 1.105 104 F CA 1.522 59.511 58.000 -0.019 0.000 1.239 104 F CB -0.734 38.267 39.000 0.002 0.000 0.991 104 F HN 0.203 nan 8.300 nan 0.000 0.474 105 G N 0.236 109.057 108.800 0.036 0.000 2.440 105 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.218 105 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.218 105 G C 1.736 176.544 174.900 -0.153 0.000 1.154 105 G CA 0.982 46.034 45.100 -0.080 0.000 0.767 105 G HN 0.357 nan 8.290 nan 0.000 0.552 106 K N 0.085 120.430 120.400 -0.092 0.000 2.057 106 K HA -0.068 4.250 4.320 -0.002 0.000 0.207 106 K C 2.359 178.882 176.600 -0.128 0.000 1.049 106 K CA 1.361 57.599 56.287 -0.083 0.000 0.931 106 K CB -0.082 32.394 32.500 -0.039 0.000 0.714 106 K HN 0.358 nan 8.250 nan 0.000 0.440 107 E N 0.370 120.464 120.200 -0.177 0.000 2.274 107 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 107 E C 1.319 177.756 176.600 -0.271 0.000 0.996 107 E CA 1.481 57.762 56.400 -0.198 0.000 0.840 107 E CB 0.224 29.806 29.700 -0.196 0.000 0.772 107 E HN 0.370 nan 8.360 nan 0.000 0.491 108 T N -3.382 110.939 114.554 -0.388 0.000 3.044 108 T HA 0.134 4.483 4.350 -0.002 0.000 0.260 108 T C 0.376 174.903 174.700 -0.288 0.000 1.019 108 T CA 0.307 62.155 62.100 -0.419 0.000 0.921 108 T CB 0.113 68.534 68.868 -0.745 0.000 1.053 108 T HN 0.101 nan 8.240 nan 0.000 0.533 109 D N 0.302 120.572 120.400 -0.217 0.000 2.870 109 D HA -0.140 4.499 4.640 -0.002 0.000 0.228 109 D C 0.318 176.532 176.300 -0.142 0.000 1.147 109 D CA 0.439 54.353 54.000 -0.144 0.000 0.757 109 D CB -1.774 38.960 40.800 -0.110 0.000 1.091 109 D HN 0.567 nan 8.370 nan 0.000 0.429 110 L N -0.401 120.710 121.223 -0.186 0.000 2.667 110 L HA 0.264 4.603 4.340 -0.002 0.000 0.232 110 L C 0.971 177.822 176.870 -0.033 0.000 1.138 110 L CA -0.315 54.436 54.840 -0.148 0.000 0.921 110 L CB 0.094 41.973 42.059 -0.300 0.000 1.180 110 L HN 0.110 nan 8.230 nan 0.000 0.487 111 L N 0.759 121.965 121.223 -0.028 0.000 2.397 111 L HA 0.188 4.527 4.340 -0.002 0.000 0.271 111 L C 0.305 177.188 176.870 0.022 0.000 1.148 111 L CA -0.407 54.441 54.840 0.014 0.000 0.825 111 L CB 0.824 42.887 42.059 0.007 0.000 1.117 111 L HN 0.041 nan 8.230 nan 0.000 0.456 112 L N 1.444 122.693 121.223 0.042 0.000 2.479 112 L HA -0.020 4.319 4.340 -0.002 0.000 0.270 112 L C 0.560 177.456 176.870 0.042 0.000 1.236 112 L CA -0.292 54.579 54.840 0.051 0.000 0.823 112 L CB 0.136 42.240 42.059 0.075 0.000 1.098 112 L HN 0.699 nan 8.230 nan 0.000 0.500 113 D N -0.847 119.580 120.400 0.044 0.000 2.376 113 D HA -0.015 4.624 4.640 -0.002 0.000 0.281 113 D C 0.285 176.615 176.300 0.050 0.000 1.215 113 D CA -0.281 53.741 54.000 0.037 0.000 1.062 113 D CB 0.119 40.937 40.800 0.029 0.000 1.124 113 D HN 0.405 nan 8.370 nan 0.000 0.550 114 D N -1.651 118.775 120.400 0.043 0.000 2.363 114 D HA 0.047 4.686 4.640 -0.002 0.000 0.226 114 D C 1.670 178.002 176.300 0.054 0.000 1.020 114 D CA 0.302 54.330 54.000 0.047 0.000 0.892 114 D CB -0.024 40.796 40.800 0.034 0.000 0.900 114 D HN 0.180 nan 8.370 nan 0.000 0.531 115 S N -0.238 115.495 115.700 0.055 0.000 2.374 115 S HA -0.098 4.370 4.470 -0.002 0.000 0.227 115 S C 1.591 176.222 174.600 0.052 0.000 1.037 115 S CA 0.792 59.021 58.200 0.049 0.000 1.024 115 S CB 0.014 63.244 63.200 0.050 0.000 0.861 115 S HN 0.367 nan 8.310 nan 0.000 0.456 116 L N 0.971 122.249 121.223 0.092 0.000 2.700 116 L HA 0.219 4.558 4.340 -0.002 0.000 0.234 116 L C 1.420 178.349 176.870 0.098 0.000 1.156 116 L CA -0.114 54.779 54.840 0.089 0.000 0.946 116 L CB 0.016 42.201 42.059 0.210 0.000 1.216 116 L HN 0.102 nan 8.230 nan 0.000 0.493 117 V N 0.237 120.207 119.914 0.093 0.000 2.392 117 V HA -0.304 3.815 4.120 -0.002 0.000 0.249 117 V C 2.631 178.752 176.094 0.044 0.000 1.059 117 V CA 2.350 64.704 62.300 0.090 0.000 1.051 117 V CB -0.404 31.457 31.823 0.064 0.000 0.658 117 V HN 0.726 nan 8.190 nan 0.000 0.455 118 S N 0.552 116.255 115.700 0.004 0.000 2.442 118 S HA -0.113 4.356 4.470 -0.002 0.000 0.236 118 S C 1.822 176.382 174.600 -0.067 0.000 1.007 118 S CA 1.649 59.835 58.200 -0.023 0.000 0.965 118 S CB -0.526 62.658 63.200 -0.026 0.000 0.773 118 S HN 0.796 nan 8.310 nan 0.000 0.504 119 I N -4.656 115.831 120.570 -0.139 0.000 3.790 119 I HA 0.406 4.574 4.170 -0.002 0.000 0.305 119 I C 1.276 177.212 176.117 -0.302 0.000 1.253 119 I CA 0.120 61.255 61.300 -0.275 0.000 1.355 119 I CB -0.066 37.667 38.000 -0.446 0.000 1.137 119 I HN 0.083 nan 8.210 nan 0.000 0.435 120 F N 2.116 122.071 119.950 0.010 0.000 2.678 120 F HA 0.504 5.030 4.527 -0.001 0.000 0.291 120 F C 2.026 177.832 175.800 0.010 0.000 1.123 120 F CA 0.583 58.588 58.000 0.009 0.000 1.395 120 F CB 0.443 39.451 39.000 0.013 0.000 1.121 120 F HN 0.289 nan 8.300 nan 0.000 0.592 121 G N 0.601 109.504 108.800 0.172 0.000 2.213 121 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.226 121 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.226 121 G C 0.030 174.989 174.900 0.098 0.000 0.992 121 G CA 0.262 45.426 45.100 0.106 0.000 0.632 121 G HN 0.560 nan 8.290 nan 0.000 0.511 122 N N -1.586 117.194 118.700 0.132 0.000 3.387 122 N HA 0.409 5.148 4.740 -0.002 0.000 0.294 122 N C -0.943 174.629 175.510 0.103 0.000 1.519 122 N CA -0.995 52.111 53.050 0.093 0.000 0.875 122 N CB 0.201 38.726 38.487 0.064 0.000 1.657 122 N HN 0.233 nan 8.380 nan 0.000 0.527 123 R N 0.252 120.789 120.500 0.063 0.000 2.196 123 R HA 0.460 4.799 4.340 -0.002 0.000 0.340 123 R C -0.118 176.189 176.300 0.013 0.000 1.043 123 R CA -0.720 55.412 56.100 0.053 0.000 0.883 123 R CB 0.757 31.082 30.300 0.041 0.000 1.078 123 R HN 0.346 nan 8.270 nan 0.000 0.462 124 R N 2.125 122.609 120.500 -0.027 0.000 2.608 124 R HA 0.372 4.711 4.340 -0.002 0.000 0.255 124 R C 0.325 176.612 176.300 -0.022 0.000 1.086 124 R CA -1.008 55.025 56.100 -0.112 0.000 1.125 124 R CB 0.567 30.631 30.300 -0.395 0.000 1.193 124 R HN 0.419 nan 8.270 nan 0.000 0.553 125 L N 1.867 123.094 121.223 0.006 0.000 2.426 125 L HA 0.157 4.496 4.340 -0.002 0.000 0.271 125 L C 0.766 177.719 176.870 0.137 0.000 1.169 125 L CA 0.057 54.968 54.840 0.117 0.000 0.836 125 L CB 0.412 42.603 42.059 0.219 0.000 1.112 125 L HN 0.251 nan 8.230 nan 0.000 0.465 126 K N 2.426 122.932 120.400 0.176 0.000 2.336 126 K HA 0.096 4.415 4.320 -0.002 0.000 0.262 126 K C 0.047 176.836 176.600 0.315 0.000 0.992 126 K CA -0.241 56.163 56.287 0.195 0.000 0.927 126 K CB 0.351 32.948 32.500 0.162 0.000 0.956 126 K HN 0.429 nan 8.250 nan 0.000 0.495 127 R N 2.606 123.253 120.500 0.245 0.000 2.347 127 R HA 0.170 4.509 4.340 -0.002 0.000 0.304 127 R C -0.941 175.569 176.300 0.351 0.000 1.072 127 R CA -0.013 56.239 56.100 0.254 0.000 0.980 127 R CB 0.086 30.472 30.300 0.143 0.000 0.986 127 R HN 0.543 nan 8.270 nan 0.000 0.448 128 F N 0.518 120.613 119.950 0.243 0.000 2.686 128 F HA 0.612 5.137 4.527 -0.003 0.000 0.311 128 F C -1.422 174.548 175.800 0.284 0.000 1.128 128 F CA -0.984 57.142 58.000 0.210 0.000 0.946 128 F CB 1.478 40.571 39.000 0.155 0.000 1.336 128 F HN 0.451 nan 8.300 nan 0.000 0.457 129 S N 2.157 118.043 115.700 0.311 0.000 2.564 129 S HA 0.893 5.362 4.470 -0.002 0.000 0.274 129 S C -1.067 173.716 174.600 0.305 0.000 1.124 129 S CA -0.746 57.583 58.200 0.216 0.000 0.869 129 S CB 2.024 65.377 63.200 0.255 0.000 1.105 129 S HN 1.301 nan 8.310 nan 0.000 0.472 130 M N 0.534 120.264 119.600 0.217 0.000 2.520 130 M HA 0.724 5.203 4.480 -0.002 0.000 0.283 130 M C -1.873 174.463 176.300 0.060 0.000 1.237 130 M CA -1.035 54.354 55.300 0.148 0.000 0.885 130 M CB 1.832 34.526 32.600 0.157 0.000 1.727 130 M HN 0.342 nan 8.290 nan 0.000 0.468 131 V N 2.510 122.448 119.914 0.039 0.000 2.439 131 V HA 0.631 4.749 4.120 -0.002 0.000 0.282 131 V C -0.318 175.746 176.094 -0.049 0.000 1.039 131 V CA -0.552 61.754 62.300 0.009 0.000 0.913 131 V CB 1.486 33.329 31.823 0.033 0.000 0.983 131 V HN 0.699 nan 8.190 nan 0.000 0.460 132 V N 4.666 124.515 119.914 -0.109 0.000 2.604 132 V HA 0.558 4.677 4.120 -0.002 0.000 0.305 132 V C -0.462 175.607 176.094 -0.041 0.000 1.043 132 V CA -0.664 61.541 62.300 -0.159 0.000 0.888 132 V CB 1.759 33.294 31.823 -0.480 0.000 0.995 132 V HN 0.918 nan 8.190 nan 0.000 0.429 133 Q N 1.952 121.745 119.800 -0.012 0.000 2.292 133 Q HA 0.369 4.707 4.340 -0.002 0.000 0.270 133 Q C -0.543 175.479 176.000 0.037 0.000 1.024 133 Q CA -0.451 55.370 55.803 0.029 0.000 0.768 133 Q CB 1.247 29.998 28.738 0.022 0.000 1.250 133 Q HN 0.838 nan 8.270 nan 0.000 0.447 134 D N 3.097 123.536 120.400 0.064 0.000 2.686 134 D HA -0.215 4.424 4.640 -0.002 0.000 0.235 134 D C 0.631 176.967 176.300 0.060 0.000 1.160 134 D CA 2.115 56.152 54.000 0.062 0.000 0.645 134 D CB -1.024 39.799 40.800 0.039 0.000 1.039 134 D HN 1.057 nan 8.370 nan 0.000 0.423 135 G N -1.207 107.641 108.800 0.080 0.000 2.184 135 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.264 135 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.264 135 G C 0.335 175.239 174.900 0.007 0.000 0.975 135 G CA 0.371 45.509 45.100 0.064 0.000 0.642 135 G HN 0.511 nan 8.290 nan 0.000 0.536 136 I N 1.210 121.775 120.570 -0.007 0.000 2.412 136 I HA 0.384 4.552 4.170 -0.002 0.000 0.296 136 I C 0.930 177.025 176.117 -0.037 0.000 0.987 136 I CA -1.307 59.983 61.300 -0.017 0.000 1.180 136 I CB 1.614 39.612 38.000 -0.004 0.000 1.340 136 I HN -0.126 nan 8.210 nan 0.000 0.455 137 V N 7.819 127.711 119.914 -0.037 0.000 2.450 137 V HA 0.056 4.175 4.120 -0.002 0.000 0.281 137 V C 1.385 177.469 176.094 -0.016 0.000 1.019 137 V CA -0.043 62.236 62.300 -0.035 0.000 1.062 137 V CB -0.031 31.777 31.823 -0.025 0.000 0.979 137 V HN 0.690 nan 8.190 nan 0.000 0.477 138 K N 3.507 123.901 120.400 -0.011 0.000 2.276 138 K HA 0.436 4.755 4.320 -0.002 0.000 0.198 138 K C 0.531 177.138 176.600 0.012 0.000 1.052 138 K CA 0.805 57.093 56.287 0.002 0.000 0.984 138 K CB 0.638 33.141 32.500 0.005 0.000 0.836 138 K HN 0.683 nan 8.250 nan 0.000 0.490 139 A N 1.110 123.941 122.820 0.020 0.000 2.520 139 A HA 0.665 4.983 4.320 -0.002 0.000 0.298 139 A C -1.814 175.803 177.584 0.055 0.000 1.051 139 A CA -0.679 51.379 52.037 0.035 0.000 0.690 139 A CB 1.454 20.480 19.000 0.042 0.000 1.281 139 A HN 0.090 nan 8.150 nan 0.000 0.402 140 L N 2.162 123.423 121.223 0.063 0.000 2.439 140 L HA 0.572 4.911 4.340 -0.002 0.000 0.270 140 L C -1.607 175.325 176.870 0.104 0.000 0.972 140 L CA -0.366 54.529 54.840 0.092 0.000 0.836 140 L CB 1.857 43.949 42.059 0.056 0.000 1.255 140 L HN 0.647 nan 8.230 nan 0.000 0.404 141 N N 5.142 123.935 118.700 0.155 0.000 2.518 141 N HA 0.438 5.176 4.740 -0.002 0.000 0.254 141 N C -1.251 174.377 175.510 0.196 0.000 0.979 141 N CA -0.337 52.800 53.050 0.145 0.000 0.930 141 N CB 2.465 41.034 38.487 0.136 0.000 1.152 141 N HN 0.319 nan 8.380 nan 0.000 0.505 142 V N 1.727 121.730 119.914 0.149 0.000 2.435 142 V HA 0.158 4.277 4.120 -0.002 0.000 0.290 142 V C 0.471 176.635 176.094 0.117 0.000 1.030 142 V CA -0.872 61.528 62.300 0.167 0.000 0.881 142 V CB 1.897 33.785 31.823 0.109 0.000 0.983 142 V HN 0.433 nan 8.190 nan 0.000 0.445 143 E N 5.897 126.170 120.200 0.122 0.000 2.493 143 E HA 0.034 4.382 4.350 -0.002 0.000 0.255 143 E C -1.597 175.040 176.600 0.062 0.000 0.999 143 E CA -1.354 55.091 56.400 0.075 0.000 0.934 143 E CB 0.964 30.703 29.700 0.064 0.000 0.940 143 E HN 0.420 nan 8.360 nan 0.000 0.473 144 P HA -0.165 nan 4.420 nan 0.000 0.219 144 P C 0.519 177.840 177.300 0.035 0.000 1.146 144 P CA 1.290 64.411 63.100 0.036 0.000 0.808 144 P CB 0.254 31.970 31.700 0.027 0.000 0.779 145 D N -2.826 117.596 120.400 0.038 0.000 2.424 145 D HA 0.167 4.806 4.640 -0.002 0.000 0.220 145 D C 1.408 177.740 176.300 0.052 0.000 1.150 145 D CA 0.131 54.154 54.000 0.039 0.000 0.831 145 D CB -0.664 40.156 40.800 0.034 0.000 0.981 145 D HN 0.186 nan 8.370 nan 0.000 0.500 146 G N 0.688 109.525 108.800 0.062 0.000 2.302 146 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.263 146 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.263 146 G C 1.138 176.093 174.900 0.092 0.000 0.995 146 G CA 1.362 46.511 45.100 0.081 0.000 0.622 146 G HN 0.744 nan 8.290 nan 0.000 0.538 147 T N -2.440 112.160 114.554 0.076 0.000 3.009 147 T HA 0.549 4.898 4.350 -0.002 0.000 0.267 147 T C 1.478 176.209 174.700 0.052 0.000 0.942 147 T CA 1.080 63.228 62.100 0.080 0.000 0.883 147 T CB 0.586 69.511 68.868 0.095 0.000 1.192 147 T HN 1.414 nan 8.240 nan 0.000 0.524 148 G N 1.431 110.250 108.800 0.032 0.000 2.611 148 G HA2 0.574 4.533 3.960 -0.002 0.000 0.273 148 G HA3 0.574 4.533 3.960 -0.002 0.000 0.273 148 G C -0.714 174.165 174.900 -0.034 0.000 1.305 148 G CA -0.766 44.339 45.100 0.008 0.000 1.010 148 G HN 0.449 nan 8.290 nan 0.000 0.509 149 L N 1.053 122.247 121.223 -0.047 0.000 2.433 149 L HA 0.378 4.717 4.340 -0.002 0.000 0.256 149 L C 0.826 177.649 176.870 -0.078 0.000 1.063 149 L CA -0.278 54.502 54.840 -0.101 0.000 0.922 149 L CB 1.376 43.387 42.059 -0.080 0.000 1.238 149 L HN 0.901 nan 8.230 nan 0.000 0.466 150 T N -4.055 110.454 114.554 -0.074 0.000 3.277 150 T HA -0.033 4.316 4.350 -0.002 0.000 0.136 150 T C 1.541 176.222 174.700 -0.032 0.000 0.874 150 T CA 0.635 62.710 62.100 -0.042 0.000 0.823 150 T CB -0.243 68.614 68.868 -0.018 0.000 1.493 150 T HN 0.396 nan 8.240 nan 0.000 0.296 151 C N 3.190 122.488 119.300 -0.005 0.000 2.456 151 C HA 0.296 4.755 4.460 -0.002 0.000 0.279 151 C C 2.744 177.763 174.990 0.049 0.000 1.427 151 C CA 0.606 59.636 59.018 0.020 0.000 1.778 151 C CB -1.895 25.866 27.740 0.036 0.000 1.842 151 C HN 0.753 nan 8.230 nan 0.000 0.531 152 S N 0.446 116.171 115.700 0.042 0.000 2.593 152 S HA 0.307 4.776 4.470 -0.002 0.000 0.217 152 S C 0.399 175.134 174.600 0.225 0.000 0.966 152 S CA -0.140 58.139 58.200 0.132 0.000 0.914 152 S CB -0.616 62.649 63.200 0.109 0.000 0.776 152 S HN 0.705 nan 8.310 nan 0.000 0.523 153 L N 0.848 122.096 121.223 0.041 0.000 2.439 153 L HA 0.487 4.826 4.340 -0.002 0.000 0.261 153 L C 1.858 178.603 176.870 -0.210 0.000 1.153 153 L CA -0.306 54.517 54.840 -0.028 0.000 0.808 153 L CB 0.237 42.226 42.059 -0.116 0.000 1.126 153 L HN 0.180 nan 8.230 nan 0.000 0.460 154 A N 2.844 125.219 122.820 -0.741 0.000 1.903 154 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 154 A C -0.401 176.957 177.584 -0.377 0.000 1.191 154 A CA 1.966 53.415 52.037 -0.980 0.000 0.638 154 A CB -1.780 16.415 19.000 -1.341 0.000 0.823 154 A HN 0.748 nan 8.150 nan 0.000 0.451 155 P HA -0.111 nan 4.420 nan 0.000 0.218 155 P C 1.193 178.440 177.300 -0.088 0.000 1.149 155 P CA 1.412 64.423 63.100 -0.149 0.000 0.817 155 P CB -0.144 31.484 31.700 -0.121 0.000 0.785 156 N N -0.512 118.145 118.700 -0.071 0.000 2.244 156 N HA -0.107 4.632 4.740 -0.002 0.000 0.183 156 N C 1.645 177.156 175.510 0.002 0.000 1.016 156 N CA 0.846 53.882 53.050 -0.023 0.000 0.866 156 N CB -0.742 37.743 38.487 -0.003 0.000 0.980 156 N HN -0.098 nan 8.380 nan 0.000 0.430 157 I N 0.460 121.035 120.570 0.009 0.000 2.264 157 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 157 I C 1.664 177.799 176.117 0.030 0.000 1.111 157 I CA 0.756 62.090 61.300 0.057 0.000 1.382 157 I CB -0.740 37.340 38.000 0.132 0.000 1.060 157 I HN 0.137 nan 8.210 nan 0.000 0.418 158 I N 1.256 121.822 120.570 -0.006 0.000 2.118 158 I HA -0.317 3.851 4.170 -0.002 0.000 0.241 158 I C 2.718 178.838 176.117 0.003 0.000 1.070 158 I CA 1.884 63.180 61.300 -0.006 0.000 1.327 158 I CB -0.706 37.276 38.000 -0.030 0.000 1.034 158 I HN 0.231 nan 8.210 nan 0.000 0.405 159 S N -0.448 115.252 115.700 0.000 0.000 2.465 159 S HA -0.223 4.246 4.470 -0.002 0.000 0.241 159 S C 1.616 176.223 174.600 0.013 0.000 1.000 159 S CA 0.952 59.155 58.200 0.004 0.000 0.964 159 S CB -0.616 62.585 63.200 0.002 0.000 0.763 159 S HN 0.625 nan 8.310 nan 0.000 0.512 160 Q N 0.203 120.015 119.800 0.021 0.000 2.282 160 Q HA 0.424 4.763 4.340 -0.002 0.000 0.206 160 Q C 0.029 176.046 176.000 0.029 0.000 0.878 160 Q CA -0.056 55.763 55.803 0.027 0.000 0.944 160 Q CB 0.223 28.984 28.738 0.038 0.000 1.100 160 Q HN 0.538 nan 8.270 nan 0.000 0.509 161 L N 0.000 121.240 121.223 0.028 0.000 2.949 161 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 161 L CA 0.000 54.857 54.840 0.028 0.000 0.813 161 L CB 0.000 42.079 42.059 0.034 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502