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 1sk2_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAC GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLAKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.498 175.510 -0.019 0.000 1.280 3 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 3 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 4 I N 1.722 122.274 120.570 -0.029 0.000 2.509 4 I HA 0.434 4.604 4.170 0.000 0.000 0.293 4 I C -0.268 175.817 176.117 -0.052 0.000 1.020 4 I CA -0.586 60.694 61.300 -0.034 0.000 1.088 4 I CB 2.252 40.229 38.000 -0.038 0.000 1.267 4 I HN 0.203 nan 8.210 nan 0.000 0.430 5 T N 6.465 120.985 114.554 -0.056 0.000 2.841 5 T HA 0.577 4.927 4.350 0.000 0.000 0.283 5 T C -0.649 173.983 174.700 -0.114 0.000 1.000 5 T CA -0.423 61.608 62.100 -0.116 0.000 0.977 5 T CB 2.071 70.849 68.868 -0.150 0.000 0.979 5 T HN 0.437 nan 8.240 nan 0.000 0.446 6 I N 2.669 123.144 120.570 -0.158 0.000 2.436 6 I HA 0.454 4.624 4.170 0.000 0.000 0.289 6 I C -1.356 174.683 176.117 -0.129 0.000 1.010 6 I CA -1.214 60.042 61.300 -0.074 0.000 1.098 6 I CB 1.190 39.165 38.000 -0.042 0.000 1.266 6 I HN 0.640 nan 8.210 nan 0.000 0.434 7 Y N 6.885 127.235 120.300 0.082 0.000 2.556 7 Y HA 0.258 4.808 4.550 0.000 0.000 0.352 7 Y C -0.009 176.045 175.900 0.256 0.000 1.006 7 Y CA -0.078 58.112 58.100 0.149 0.000 1.277 7 Y CB -0.145 38.318 38.460 0.006 0.000 1.136 7 Y HN 0.506 nan 8.280 nan 0.000 0.523 8 H N 2.676 121.928 119.070 0.303 0.000 2.492 8 H HA 0.409 4.965 4.556 0.000 0.000 0.345 8 H C -1.036 174.459 175.328 0.279 0.000 1.136 8 H CA -1.332 54.854 56.048 0.230 0.000 1.202 8 H CB 1.185 31.007 29.762 0.101 0.000 1.524 8 H HN 0.492 nan 8.280 nan 0.000 0.506 9 N N 5.432 124.036 118.700 -0.160 0.000 2.569 9 N HA 0.228 4.968 4.740 0.000 0.000 0.254 9 N C -2.249 172.901 175.510 -0.601 0.000 1.004 9 N CA -2.419 50.456 53.050 -0.291 0.000 0.904 9 N CB 1.634 40.127 38.487 0.011 0.000 1.165 9 N HN 0.395 nan 8.380 nan 0.000 0.513 10 P HA -0.034 nan 4.420 nan 0.000 0.225 10 P C 0.536 177.760 177.300 -0.127 0.000 1.148 10 P CA 0.682 63.562 63.100 -0.368 0.000 0.779 10 P CB 0.252 31.874 31.700 -0.131 0.000 0.780 11 A N -1.578 121.169 122.820 -0.121 0.000 2.251 11 A HA 0.090 4.410 4.320 0.000 0.000 0.209 11 A C 0.847 178.415 177.584 -0.025 0.000 1.187 11 A CA 0.044 52.050 52.037 -0.052 0.000 0.823 11 A CB -0.895 18.074 19.000 -0.051 0.000 0.846 11 A HN 0.336 nan 8.150 nan 0.000 0.486 12 C N -0.474 118.813 119.300 -0.022 0.000 2.298 12 C HA 0.618 5.078 4.460 0.000 0.000 0.323 12 C C 1.943 176.963 174.990 0.049 0.000 1.284 12 C CA -0.192 58.837 59.018 0.017 0.000 1.577 12 C CB 0.063 27.823 27.740 0.033 0.000 2.249 12 C HN 0.561 nan 8.230 nan 0.000 0.497 13 G N 3.864 112.693 108.800 0.048 0.000 2.440 13 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 13 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 13 G C 1.413 176.362 174.900 0.082 0.000 1.154 13 G CA 1.790 46.928 45.100 0.064 0.000 0.767 13 G HN 0.771 nan 8.290 nan 0.000 0.552 14 T N 0.534 115.129 114.554 0.069 0.000 2.720 14 T HA -0.145 4.205 4.350 0.000 0.000 0.268 14 T C 2.636 177.394 174.700 0.098 0.000 1.037 14 T CA 1.603 63.746 62.100 0.072 0.000 1.144 14 T CB -0.294 68.603 68.868 0.050 0.000 0.864 14 T HN 0.304 nan 8.240 nan 0.000 0.444 15 S N 0.375 116.152 115.700 0.128 0.000 2.368 15 S HA -0.048 4.422 4.470 0.000 0.000 0.224 15 S C 2.232 176.998 174.600 0.276 0.000 1.029 15 S CA 0.848 59.181 58.200 0.221 0.000 0.988 15 S CB -0.124 63.219 63.200 0.239 0.000 0.838 15 S HN 0.404 nan 8.310 nan 0.000 0.462 16 R N 1.053 121.709 120.500 0.259 0.000 2.073 16 R HA -0.022 4.318 4.340 0.000 0.000 0.234 16 R C 2.169 178.561 176.300 0.153 0.000 1.134 16 R CA 1.629 57.868 56.100 0.232 0.000 0.952 16 R CB -0.501 29.904 30.300 0.175 0.000 0.850 16 R HN 0.399 nan 8.270 nan 0.000 0.433 17 N N -0.014 118.778 118.700 0.154 0.000 2.104 17 N HA -0.128 4.612 4.740 0.000 0.000 0.190 17 N C 1.724 177.275 175.510 0.068 0.000 1.024 17 N CA 1.761 54.926 53.050 0.192 0.000 0.853 17 N CB -0.492 38.113 38.487 0.196 0.000 1.008 17 N HN 0.207 nan 8.380 nan 0.000 0.424 18 T N 1.857 116.429 114.554 0.030 0.000 2.708 18 T HA -0.105 4.245 4.350 0.000 0.000 0.266 18 T C 1.964 176.616 174.700 -0.080 0.000 1.037 18 T CA 0.571 62.644 62.100 -0.045 0.000 1.146 18 T CB -0.363 68.505 68.868 0.001 0.000 0.865 18 T HN 0.076 nan 8.240 nan 0.000 0.435 19 L N 1.672 122.859 121.223 -0.061 0.000 2.042 19 L HA -0.080 4.260 4.340 0.000 0.000 0.210 19 L C 2.296 179.122 176.870 -0.073 0.000 1.076 19 L CA 1.831 56.597 54.840 -0.124 0.000 0.749 19 L CB -0.699 41.203 42.059 -0.261 0.000 0.893 19 L HN 0.113 nan 8.230 nan 0.000 0.432 20 E N -0.830 119.375 120.200 0.008 0.000 2.106 20 E HA -0.218 4.132 4.350 0.000 0.000 0.192 20 E C 2.242 178.821 176.600 -0.036 0.000 0.984 20 E CA 1.452 57.913 56.400 0.102 0.000 0.806 20 E CB -0.346 29.549 29.700 0.325 0.000 0.750 20 E HN 0.575 nan 8.360 nan 0.000 0.458 21 M N 0.110 119.476 119.600 -0.391 0.000 2.229 21 M HA -0.091 4.389 4.480 0.000 0.000 0.264 21 M C 2.276 178.419 176.300 -0.261 0.000 1.063 21 M CA 1.009 55.942 55.300 -0.611 0.000 1.114 21 M CB -0.181 31.971 32.600 -0.747 0.000 1.387 21 M HN 0.047 nan 8.290 nan 0.000 0.420 22 I N -0.336 120.132 120.570 -0.170 0.000 2.179 22 I HA -0.314 3.856 4.170 0.000 0.000 0.242 22 I C 2.423 178.495 176.117 -0.075 0.000 1.088 22 I CA 1.429 62.664 61.300 -0.109 0.000 1.357 22 I CB -0.400 37.545 38.000 -0.092 0.000 1.051 22 I HN 0.246 nan 8.210 nan 0.000 0.409 23 R N 0.429 120.894 120.500 -0.058 0.000 2.096 23 R HA -0.175 4.165 4.340 0.000 0.000 0.235 23 R C 2.013 178.311 176.300 -0.002 0.000 1.127 23 R CA 1.475 57.562 56.100 -0.023 0.000 0.968 23 R CB -0.575 29.723 30.300 -0.003 0.000 0.861 23 R HN 0.467 nan 8.270 nan 0.000 0.440 24 N N 0.740 119.444 118.700 0.007 0.000 2.550 24 N HA -0.088 4.652 4.740 0.000 0.000 0.186 24 N C 0.950 176.464 175.510 0.005 0.000 1.110 24 N CA 0.812 53.886 53.050 0.041 0.000 0.912 24 N CB 0.218 38.782 38.487 0.128 0.000 0.968 24 N HN 0.181 nan 8.380 nan 0.000 0.448 25 S N -1.160 114.523 115.700 -0.029 0.000 2.593 25 S HA 0.216 4.686 4.470 0.000 0.000 0.217 25 S C 1.259 175.849 174.600 -0.017 0.000 0.966 25 S CA 0.477 58.660 58.200 -0.027 0.000 0.914 25 S CB 0.378 63.551 63.200 -0.045 0.000 0.776 25 S HN 0.364 nan 8.310 nan 0.000 0.523 26 G N 0.640 109.433 108.800 -0.012 0.000 2.159 26 G HA2 -0.175 3.785 3.960 0.000 0.000 0.227 26 G HA3 -0.175 3.785 3.960 0.000 0.000 0.227 26 G C 0.123 175.015 174.900 -0.013 0.000 0.986 26 G CA 0.184 45.279 45.100 -0.008 0.000 0.651 26 G HN 1.355 nan 8.290 nan 0.000 0.523 27 T N -1.813 112.728 114.554 -0.021 0.000 2.893 27 T HA 0.642 4.992 4.350 0.000 0.000 0.291 27 T C -0.626 174.056 174.700 -0.030 0.000 1.028 27 T CA -0.071 62.015 62.100 -0.023 0.000 0.995 27 T CB 2.602 71.456 68.868 -0.025 0.000 1.051 27 T HN 0.358 nan 8.240 nan 0.000 0.470 28 E N 4.149 124.332 120.200 -0.028 0.000 2.130 28 E HA 0.473 4.823 4.350 0.000 0.000 0.284 28 E C -2.129 174.445 176.600 -0.042 0.000 1.018 28 E CA -1.966 54.413 56.400 -0.035 0.000 0.817 28 E CB 0.709 30.393 29.700 -0.027 0.000 1.078 28 E HN 0.576 nan 8.360 nan 0.000 0.396 29 P HA 0.179 nan 4.420 nan 0.000 0.278 29 P C -0.643 176.618 177.300 -0.065 0.000 1.258 29 P CA -0.611 62.452 63.100 -0.063 0.000 0.811 29 P CB 0.748 32.401 31.700 -0.078 0.000 1.063 30 T N 1.462 115.974 114.554 -0.069 0.000 2.888 30 T HA 0.261 4.611 4.350 0.000 0.000 0.301 30 T C 0.511 175.148 174.700 -0.105 0.000 1.001 30 T CA 0.251 62.304 62.100 -0.078 0.000 1.147 30 T CB -0.354 68.465 68.868 -0.082 0.000 0.931 30 T HN 0.195 nan 8.240 nan 0.000 0.541 31 I N 4.371 124.892 120.570 -0.082 0.000 2.355 31 I HA 0.394 4.564 4.170 0.000 0.000 0.288 31 I C -0.143 175.943 176.117 -0.052 0.000 0.999 31 I CA -0.564 60.697 61.300 -0.065 0.000 1.163 31 I CB 1.065 39.048 38.000 -0.028 0.000 1.316 31 I HN 0.452 nan 8.210 nan 0.000 0.454 32 I N 7.118 127.630 120.570 -0.097 0.000 2.330 32 I HA 0.271 4.441 4.170 0.000 0.000 0.289 32 I C -0.109 176.064 176.117 0.094 0.000 1.001 32 I CA -0.598 60.662 61.300 -0.065 0.000 1.193 32 I CB 1.384 39.220 38.000 -0.274 0.000 1.345 32 I HN 0.379 nan 8.210 nan 0.000 0.461 33 L N 7.440 128.714 121.223 0.084 0.000 2.404 33 L HA 0.068 4.408 4.340 0.000 0.000 0.277 33 L C 1.112 178.011 176.870 0.047 0.000 1.184 33 L CA -0.345 54.530 54.840 0.058 0.000 1.013 33 L CB -0.480 41.576 42.059 -0.004 0.000 1.318 33 L HN 0.691 nan 8.230 nan 0.000 0.435 34 Y N 1.178 121.564 120.300 0.142 0.000 2.315 34 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 34 Y C 1.750 177.703 175.900 0.089 0.000 1.154 34 Y CA 0.719 58.924 58.100 0.175 0.000 1.229 34 Y CB -0.440 38.158 38.460 0.230 0.000 0.980 34 Y HN 0.364 nan 8.280 nan 0.000 0.540 35 L N 1.012 121.827 121.223 -0.680 0.000 2.127 35 L HA -0.180 4.160 4.340 0.000 0.000 0.211 35 L C 2.377 179.161 176.870 -0.143 0.000 1.089 35 L CA 2.129 56.722 54.840 -0.411 0.000 0.757 35 L CB -0.550 41.228 42.059 -0.467 0.000 0.899 35 L HN 0.521 nan 8.230 nan 0.000 0.434 36 E N -1.225 118.914 120.200 -0.101 0.000 2.290 36 E HA 0.052 4.402 4.350 0.000 0.000 0.197 36 E C 0.241 176.845 176.600 0.007 0.000 0.948 36 E CA 0.053 56.430 56.400 -0.039 0.000 0.895 36 E CB 0.161 29.838 29.700 -0.038 0.000 0.865 36 E HN 0.400 nan 8.360 nan 0.000 0.486 37 N N 2.929 121.654 118.700 0.042 0.000 2.844 37 N HA 0.234 4.974 4.740 0.000 0.000 0.268 37 N C -2.645 172.957 175.510 0.153 0.000 1.574 37 N CA -1.079 52.019 53.050 0.080 0.000 0.838 37 N CB 1.476 40.005 38.487 0.071 0.000 1.177 37 N HN 0.153 nan 8.380 nan 0.000 0.495 38 P HA 0.231 nan 4.420 nan 0.000 0.272 38 P C -2.368 175.022 177.300 0.150 0.000 1.230 38 P CA -0.783 62.429 63.100 0.187 0.000 0.788 38 P CB -0.050 31.730 31.700 0.132 0.000 0.949 39 P HA -0.006 nan 4.420 nan 0.000 0.270 39 P C 0.340 177.668 177.300 0.046 0.000 1.227 39 P CA 0.096 63.248 63.100 0.088 0.000 0.788 39 P CB 0.124 31.799 31.700 -0.042 0.000 0.926 40 S N 0.507 116.231 115.700 0.040 0.000 2.617 40 S HA 0.163 4.633 4.470 0.000 0.000 0.259 40 S C 1.424 176.026 174.600 0.003 0.000 1.301 40 S CA -0.441 57.771 58.200 0.020 0.000 0.984 40 S CB 0.715 63.929 63.200 0.023 0.000 0.954 40 S HN 0.504 nan 8.310 nan 0.000 0.572 41 R N 0.296 120.794 120.500 -0.003 0.000 2.070 41 R HA -0.132 4.208 4.340 0.000 0.000 0.233 41 R C 1.383 177.677 176.300 -0.011 0.000 1.137 41 R CA 2.076 58.169 56.100 -0.011 0.000 0.945 41 R CB -0.652 29.640 30.300 -0.014 0.000 0.845 41 R HN 0.760 nan 8.270 nan 0.000 0.430 42 D N 0.040 120.437 120.400 -0.004 0.000 2.144 42 D HA -0.179 4.461 4.640 0.000 0.000 0.199 42 D C 1.789 178.087 176.300 -0.003 0.000 0.984 42 D CA 1.204 55.202 54.000 -0.003 0.000 0.834 42 D CB -0.155 40.646 40.800 0.002 0.000 0.955 42 D HN 0.274 nan 8.370 nan 0.000 0.465 43 E N 0.752 120.954 120.200 0.003 0.000 2.077 43 E HA -0.144 4.206 4.350 0.000 0.000 0.193 43 E C 1.966 178.551 176.600 -0.026 0.000 0.989 43 E CA 0.481 56.884 56.400 0.006 0.000 0.800 43 E CB -0.418 29.302 29.700 0.033 0.000 0.746 43 E HN 0.142 nan 8.360 nan 0.000 0.452 44 L N -0.229 120.969 121.223 -0.041 0.000 2.027 44 L HA -0.085 4.255 4.340 0.000 0.000 0.206 44 L C 2.304 179.141 176.870 -0.054 0.000 1.074 44 L CA 1.425 56.222 54.840 -0.072 0.000 0.745 44 L CB -0.778 41.243 42.059 -0.062 0.000 0.898 44 L HN 0.111 nan 8.230 nan 0.000 0.433 45 V N 0.080 119.974 119.914 -0.032 0.000 2.332 45 V HA -0.352 3.768 4.120 0.000 0.000 0.248 45 V C 2.686 178.766 176.094 -0.022 0.000 1.055 45 V CA 2.222 64.507 62.300 -0.023 0.000 1.038 45 V CB -0.769 31.045 31.823 -0.015 0.000 0.651 45 V HN 0.537 nan 8.190 nan 0.000 0.450 46 K N -0.239 120.150 120.400 -0.018 0.000 2.057 46 K HA -0.150 4.170 4.320 0.000 0.000 0.207 46 K C 2.174 178.763 176.600 -0.018 0.000 1.049 46 K CA 1.469 57.748 56.287 -0.012 0.000 0.931 46 K CB -0.210 32.289 32.500 -0.002 0.000 0.714 46 K HN 0.389 nan 8.250 nan 0.000 0.440 47 L N 0.871 122.073 121.223 -0.035 0.000 2.012 47 L HA -0.230 4.110 4.340 0.000 0.000 0.210 47 L C 2.417 179.258 176.870 -0.049 0.000 1.073 47 L CA 1.345 56.155 54.840 -0.051 0.000 0.748 47 L CB -0.386 41.601 42.059 -0.119 0.000 0.891 47 L HN 0.236 nan 8.230 nan 0.000 0.431 48 I N -0.458 120.082 120.570 -0.052 0.000 2.226 48 I HA -0.275 3.895 4.170 0.000 0.000 0.245 48 I C 2.791 178.893 176.117 -0.024 0.000 1.100 48 I CA 1.086 62.361 61.300 -0.040 0.000 1.374 48 I CB -0.492 37.487 38.000 -0.035 0.000 1.057 48 I HN 0.207 nan 8.210 nan 0.000 0.413 49 A N 0.694 123.502 122.820 -0.019 0.000 1.883 49 A HA -0.248 4.073 4.320 0.000 0.000 0.217 49 A C 1.946 179.524 177.584 -0.010 0.000 1.186 49 A CA 2.186 54.216 52.037 -0.011 0.000 0.624 49 A CB -0.633 18.363 19.000 -0.008 0.000 0.822 49 A HN 0.343 nan 8.150 nan 0.000 0.444 50 D N -0.577 119.817 120.400 -0.010 0.000 2.219 50 D HA -0.080 4.560 4.640 0.000 0.000 0.205 50 D C 1.853 178.148 176.300 -0.008 0.000 0.970 50 D CA 0.987 54.983 54.000 -0.006 0.000 0.851 50 D CB -0.315 40.484 40.800 -0.001 0.000 0.943 50 D HN 0.479 nan 8.370 nan 0.000 0.488 51 M N -0.727 118.864 119.600 -0.015 0.000 2.476 51 M HA 0.046 4.526 4.480 0.000 0.000 0.262 51 M C 1.233 177.526 176.300 -0.013 0.000 1.079 51 M CA 0.843 56.133 55.300 -0.016 0.000 1.104 51 M CB 0.199 32.782 32.600 -0.028 0.000 1.409 51 M HN 0.112 nan 8.290 nan 0.000 0.467 52 G N 2.505 111.298 108.800 -0.010 0.000 2.153 52 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 52 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 52 G C 0.139 175.035 174.900 -0.006 0.000 0.994 52 G CA 0.658 45.754 45.100 -0.007 0.000 0.698 52 G HN 0.625 nan 8.290 nan 0.000 0.521 53 I N -2.174 118.391 120.570 -0.009 0.000 2.957 53 I HA 0.863 5.033 4.170 0.000 0.000 0.310 53 I C 0.595 176.710 176.117 -0.003 0.000 1.063 53 I CA -0.675 60.621 61.300 -0.007 0.000 1.033 53 I CB 1.981 39.974 38.000 -0.012 0.000 1.230 53 I HN 0.303 nan 8.210 nan 0.000 0.447 54 S N 2.220 117.923 115.700 0.004 0.000 2.593 54 S HA 0.217 4.687 4.470 0.000 0.000 0.269 54 S C 1.007 175.614 174.600 0.012 0.000 1.334 54 S CA -0.589 57.617 58.200 0.011 0.000 1.015 54 S CB 1.634 64.846 63.200 0.020 0.000 0.912 54 S HN 0.558 nan 8.310 nan 0.000 0.541 55 V N 2.342 122.267 119.914 0.018 0.000 2.332 55 V HA -0.188 3.932 4.120 0.000 0.000 0.248 55 V C 2.894 179.009 176.094 0.034 0.000 1.055 55 V CA 2.424 64.736 62.300 0.021 0.000 1.038 55 V CB -1.118 30.723 31.823 0.031 0.000 0.651 55 V HN 0.990 nan 8.190 nan 0.000 0.450 56 R N 0.266 120.796 120.500 0.050 0.000 2.120 56 R HA -0.152 4.189 4.340 0.000 0.000 0.234 56 R C 2.165 178.497 176.300 0.053 0.000 1.123 56 R CA 1.544 57.686 56.100 0.070 0.000 0.975 56 R CB -0.410 29.940 30.300 0.083 0.000 0.866 56 R HN 0.500 nan 8.270 nan 0.000 0.446 57 A N 0.514 123.352 122.820 0.029 0.000 2.121 57 A HA -0.103 4.217 4.320 0.000 0.000 0.218 57 A C 1.843 179.422 177.584 -0.008 0.000 1.154 57 A CA 0.788 52.831 52.037 0.010 0.000 0.679 57 A CB -0.258 18.745 19.000 0.004 0.000 0.795 57 A HN 0.371 nan 8.150 nan 0.000 0.458 58 L N -0.659 120.558 121.223 -0.009 0.000 2.509 58 L HA 0.303 4.643 4.340 0.000 0.000 0.222 58 L C 0.547 177.401 176.870 -0.026 0.000 1.123 58 L CA 0.450 55.270 54.840 -0.033 0.000 0.856 58 L CB -0.343 41.689 42.059 -0.045 0.000 0.985 58 L HN 0.300 nan 8.230 nan 0.000 0.456 59 L N 1.235 122.463 121.223 0.009 0.000 2.418 59 L HA 0.222 4.562 4.340 0.000 0.000 0.274 59 L C 0.631 177.463 176.870 -0.062 0.000 1.135 59 L CA -0.280 54.580 54.840 0.032 0.000 0.870 59 L CB 0.482 42.630 42.059 0.148 0.000 1.154 59 L HN 0.162 nan 8.230 nan 0.000 0.462 60 A N 5.787 128.564 122.820 -0.073 0.000 2.409 60 A HA 0.343 4.663 4.320 0.000 0.000 0.267 60 A C 0.043 177.390 177.584 -0.394 0.000 1.127 60 A CA -0.417 51.526 52.037 -0.156 0.000 0.795 60 A CB 0.163 19.126 19.000 -0.062 0.000 1.061 60 A HN 0.745 nan 8.150 nan 0.000 0.502 61 K N 1.756 121.808 120.400 -0.579 0.000 2.148 61 K HA 0.360 4.680 4.320 0.000 0.000 0.239 61 K C -0.031 176.319 176.600 -0.415 0.000 1.018 61 K CA -0.859 54.830 56.287 -0.997 0.000 0.923 61 K CB 0.351 32.341 32.500 -0.850 0.000 1.117 61 K HN 0.688 nan 8.250 nan 0.000 0.477 62 N N -1.166 117.391 118.700 -0.237 0.000 2.747 62 N HA -0.152 4.588 4.740 0.000 0.000 0.249 62 N C -0.809 174.666 175.510 -0.057 0.000 1.107 62 N CA 1.154 54.148 53.050 -0.092 0.000 0.707 62 N CB -1.840 36.595 38.487 -0.086 0.000 1.054 62 N HN 0.445 nan 8.380 nan 0.000 0.555 63 V N -4.250 115.643 119.914 -0.035 0.000 2.962 63 V HA 0.426 4.547 4.120 0.000 0.000 0.313 63 V C 1.484 177.589 176.094 0.019 0.000 1.099 63 V CA -0.733 61.566 62.300 -0.002 0.000 0.971 63 V CB 2.424 34.251 31.823 0.007 0.000 1.028 63 V HN 0.116 nan 8.190 nan 0.000 0.430 64 E N 2.156 122.355 120.200 -0.001 0.000 2.049 64 E HA -0.136 4.214 4.350 0.000 0.000 0.198 64 E C -0.732 175.829 176.600 -0.064 0.000 1.007 64 E CA 2.474 58.861 56.400 -0.022 0.000 0.809 64 E CB -0.685 29.001 29.700 -0.024 0.000 0.749 64 E HN 0.815 nan 8.360 nan 0.000 0.450 65 P HA -0.172 nan 4.420 nan 0.000 0.217 65 P C 1.024 178.181 177.300 -0.239 0.000 1.150 65 P CA 1.201 64.144 63.100 -0.262 0.000 0.832 65 P CB -0.280 31.208 31.700 -0.353 0.000 0.787 66 Y N 1.531 121.695 120.300 -0.226 0.000 2.145 66 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 66 Y C 2.273 178.059 175.900 -0.190 0.000 1.145 66 Y CA 1.833 59.801 58.100 -0.220 0.000 1.148 66 Y CB -0.575 37.804 38.460 -0.136 0.000 0.981 66 Y HN -0.037 nan 8.280 nan 0.000 0.507 67 E N -0.304 119.930 120.200 0.056 0.000 2.031 67 E HA -0.260 4.090 4.350 0.000 0.000 0.193 67 E C 2.176 178.716 176.600 -0.100 0.000 0.994 67 E CA 1.749 58.151 56.400 0.004 0.000 0.800 67 E CB -0.220 29.501 29.700 0.034 0.000 0.752 67 E HN 0.609 nan 8.360 nan 0.000 0.447 68 Q N -0.003 119.722 119.800 -0.125 0.000 2.245 68 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 68 Q C 1.947 177.840 176.000 -0.179 0.000 0.955 68 Q CA 0.566 56.292 55.803 -0.128 0.000 0.870 68 Q CB 0.199 28.869 28.738 -0.114 0.000 0.945 68 Q HN 0.286 nan 8.270 nan 0.000 0.461 69 L N -0.589 120.453 121.223 -0.302 0.000 2.591 69 L HA 0.149 4.489 4.340 0.000 0.000 0.228 69 L C 1.003 177.686 176.870 -0.311 0.000 1.133 69 L CA 0.297 54.901 54.840 -0.393 0.000 0.880 69 L CB -0.031 41.559 42.059 -0.782 0.000 1.033 69 L HN 0.340 nan 8.230 nan 0.000 0.450 70 G N 0.288 108.932 108.800 -0.261 0.000 2.176 70 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 70 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 70 G C 0.784 175.561 174.900 -0.205 0.000 1.024 70 G CA 0.231 45.243 45.100 -0.147 0.000 0.755 70 G HN 0.338 nan 8.290 nan 0.000 0.507 71 L N -0.638 120.195 121.223 -0.649 0.000 2.362 71 L HA 0.016 4.356 4.340 0.000 0.000 0.219 71 L C 3.064 179.585 176.870 -0.582 0.000 1.134 71 L CA 1.253 55.575 54.840 -0.862 0.000 0.807 71 L CB -0.534 40.800 42.059 -1.208 0.000 0.927 71 L HN 0.478 nan 8.230 nan 0.000 0.447 72 A N -0.235 122.266 122.820 -0.532 0.000 2.019 72 A HA -0.117 4.203 4.320 0.000 0.000 0.219 72 A C 1.035 178.637 177.584 0.030 0.000 1.164 72 A CA 0.799 52.774 52.037 -0.104 0.000 0.644 72 A CB -0.283 18.742 19.000 0.042 0.000 0.805 72 A HN 0.410 nan 8.150 nan 0.000 0.449 73 E N 0.434 120.675 120.200 0.070 0.000 2.331 73 E HA 0.147 4.497 4.350 0.000 0.000 0.272 73 E C -1.000 175.680 176.600 0.132 0.000 1.036 73 E CA -0.479 55.975 56.400 0.090 0.000 0.864 73 E CB 0.654 30.390 29.700 0.060 0.000 1.035 73 E HN 0.151 nan 8.360 nan 0.000 0.408 74 D N 2.569 123.002 120.400 0.055 0.000 2.688 74 D HA 0.036 4.677 4.640 0.000 0.000 0.228 74 D C -0.343 175.918 176.300 -0.065 0.000 1.116 74 D CA 0.273 54.301 54.000 0.047 0.000 1.023 74 D CB -0.180 40.639 40.800 0.031 0.000 1.100 74 D HN 0.253 nan 8.370 nan 0.000 0.487 75 K N 1.121 121.379 120.400 -0.237 0.000 2.564 75 K HA 0.183 4.503 4.320 0.000 0.000 0.201 75 K C -0.669 175.414 176.600 -0.862 0.000 1.086 75 K CA -0.312 55.644 56.287 -0.552 0.000 1.062 75 K CB 0.722 32.802 32.500 -0.700 0.000 0.849 75 K HN 0.106 nan 8.250 nan 0.000 0.529 76 F N 1.146 121.116 119.950 0.034 0.000 2.518 76 F HA 0.198 4.725 4.527 0.000 0.000 0.323 76 F C 0.882 176.706 175.800 0.041 0.000 1.129 76 F CA -1.171 56.865 58.000 0.059 0.000 0.920 76 F CB 1.602 40.665 39.000 0.104 0.000 1.160 76 F HN -0.117 nan 8.300 nan 0.000 0.440 77 T N -1.889 112.766 114.554 0.168 0.000 2.813 77 T HA 0.076 4.426 4.350 0.000 0.000 0.297 77 T C 0.797 175.568 174.700 0.118 0.000 1.036 77 T CA -0.551 61.612 62.100 0.105 0.000 1.044 77 T CB 0.838 69.738 68.868 0.054 0.000 0.993 77 T HN 0.498 nan 8.240 nan 0.000 0.535 78 D N 0.325 120.770 120.400 0.076 0.000 2.123 78 D HA -0.108 4.532 4.640 0.000 0.000 0.196 78 D C 1.778 178.104 176.300 0.043 0.000 0.992 78 D CA 1.295 55.332 54.000 0.061 0.000 0.833 78 D CB -0.222 40.601 40.800 0.039 0.000 0.954 78 D HN 0.631 nan 8.370 nan 0.000 0.455 79 D N 0.202 120.617 120.400 0.025 0.000 2.183 79 D HA -0.094 4.546 4.640 0.000 0.000 0.203 79 D C 2.024 178.306 176.300 -0.031 0.000 0.969 79 D CA 0.531 54.529 54.000 -0.004 0.000 0.842 79 D CB 0.010 40.803 40.800 -0.012 0.000 0.957 79 D HN 0.366 nan 8.370 nan 0.000 0.484 80 Q N 0.304 120.098 119.800 -0.010 0.000 2.096 80 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 80 Q C 2.520 178.464 176.000 -0.094 0.000 0.982 80 Q CA 0.812 56.565 55.803 -0.085 0.000 0.850 80 Q CB -0.016 28.778 28.738 0.094 0.000 0.901 80 Q HN 0.324 nan 8.270 nan 0.000 0.422 81 L N 0.041 121.313 121.223 0.082 0.000 2.056 81 L HA -0.185 4.155 4.340 0.000 0.000 0.207 81 L C 2.312 179.235 176.870 0.088 0.000 1.078 81 L CA 0.880 55.804 54.840 0.141 0.000 0.749 81 L CB -0.411 41.720 42.059 0.120 0.000 0.901 81 L HN 0.253 nan 8.230 nan 0.000 0.433 82 I N 0.040 120.629 120.570 0.031 0.000 2.163 82 I HA -0.336 3.834 4.170 0.000 0.000 0.243 82 I C 2.149 178.263 176.117 -0.006 0.000 1.085 82 I CA 1.415 62.722 61.300 0.011 0.000 1.347 82 I CB -0.370 37.626 38.000 -0.007 0.000 1.044 82 I HN 0.301 nan 8.210 nan 0.000 0.408 83 D N 0.296 120.651 120.400 -0.074 0.000 2.178 83 D HA -0.146 4.494 4.640 0.000 0.000 0.202 83 D C 2.102 178.357 176.300 -0.075 0.000 0.974 83 D CA 1.284 55.214 54.000 -0.116 0.000 0.841 83 D CB -0.172 40.507 40.800 -0.201 0.000 0.953 83 D HN 0.224 nan 8.370 nan 0.000 0.478 84 F N 0.923 120.899 119.950 0.043 0.000 2.134 84 F HA -0.077 4.450 4.527 0.000 0.000 0.299 84 F C 2.559 178.432 175.800 0.121 0.000 1.097 84 F CA 0.756 58.821 58.000 0.107 0.000 1.264 84 F CB -0.656 38.356 39.000 0.020 0.000 1.001 84 F HN -0.098 nan 8.300 nan 0.000 0.479 85 M N -0.652 119.088 119.600 0.232 0.000 2.117 85 M HA -0.230 4.251 4.480 0.000 0.000 0.262 85 M C 2.236 178.598 176.300 0.103 0.000 1.065 85 M CA 1.631 57.021 55.300 0.151 0.000 1.114 85 M CB -0.699 31.949 32.600 0.080 0.000 1.361 85 M HN 0.137 nan 8.290 nan 0.000 0.408 86 L N -0.518 120.737 121.223 0.055 0.000 2.083 86 L HA -0.232 4.108 4.340 0.000 0.000 0.209 86 L C 2.326 179.185 176.870 -0.019 0.000 1.083 86 L CA 1.369 56.218 54.840 0.016 0.000 0.752 86 L CB -0.587 41.467 42.059 -0.008 0.000 0.899 86 L HN 0.361 nan 8.230 nan 0.000 0.433 87 Q N -1.254 118.516 119.800 -0.050 0.000 2.378 87 Q HA 0.005 4.345 4.340 0.000 0.000 0.205 87 Q C -0.067 175.611 176.000 -0.537 0.000 0.954 87 Q CA 0.675 56.318 55.803 -0.267 0.000 0.901 87 Q CB 0.389 28.953 28.738 -0.289 0.000 0.981 87 Q HN 0.503 nan 8.270 nan 0.000 0.483 88 H N -1.538 117.590 119.070 0.097 0.000 2.538 88 H HA 0.171 4.727 4.556 0.000 0.000 0.239 88 H C -2.211 173.170 175.328 0.088 0.000 1.401 88 H CA -1.772 54.324 56.048 0.079 0.000 1.499 88 H CB 1.142 30.946 29.762 0.070 0.000 1.624 88 H HN 0.053 nan 8.280 nan 0.000 0.524 89 P HA -0.095 nan 4.420 nan 0.000 0.221 89 P C 1.661 179.115 177.300 0.257 0.000 1.145 89 P CA 0.667 63.880 63.100 0.188 0.000 0.795 89 P CB 0.460 32.254 31.700 0.157 0.000 0.775 90 I N -1.062 119.614 120.570 0.176 0.000 2.850 90 I HA -0.165 4.005 4.170 0.000 0.000 0.266 90 I C 1.562 177.786 176.117 0.179 0.000 1.257 90 I CA 0.850 62.255 61.300 0.175 0.000 1.465 90 I CB -0.124 37.925 38.000 0.082 0.000 1.091 90 I HN -0.104 nan 8.210 nan 0.000 0.467 91 L N 0.618 121.939 121.223 0.163 0.000 2.376 91 L HA -0.007 4.333 4.340 0.000 0.000 0.219 91 L C 0.836 177.757 176.870 0.085 0.000 1.133 91 L CA 0.354 55.266 54.840 0.120 0.000 0.816 91 L CB -0.179 41.962 42.059 0.137 0.000 0.933 91 L HN 0.122 nan 8.230 nan 0.000 0.449 92 I N 0.855 121.482 120.570 0.094 0.000 2.436 92 I HA -0.015 4.155 4.170 0.000 0.000 0.289 92 I C 0.563 176.595 176.117 -0.141 0.000 1.083 92 I CA -0.193 61.072 61.300 -0.059 0.000 1.372 92 I CB 0.162 38.072 38.000 -0.150 0.000 1.408 92 I HN 0.128 nan 8.210 nan 0.000 0.516 93 N N 6.954 125.580 118.700 -0.124 0.000 2.371 93 N HA 0.238 4.978 4.740 0.000 0.000 0.243 93 N C -0.400 174.981 175.510 -0.215 0.000 1.287 93 N CA 0.003 52.985 53.050 -0.113 0.000 0.911 93 N CB 0.683 39.123 38.487 -0.078 0.000 1.142 93 N HN 0.537 nan 8.380 nan 0.000 0.451 94 R N 0.476 120.904 120.500 -0.120 0.000 2.774 94 R HA 0.595 4.935 4.340 0.000 0.000 0.272 94 R C -3.227 173.073 176.300 0.001 0.000 1.000 94 R CA -1.656 54.383 56.100 -0.102 0.000 0.906 94 R CB 0.778 31.077 30.300 -0.001 0.000 1.227 94 R HN 0.329 nan 8.270 nan 0.000 0.468 95 P HA 0.450 nan 4.420 nan 0.000 0.286 95 P C -0.427 176.888 177.300 0.025 0.000 1.261 95 P CA -0.649 62.489 63.100 0.064 0.000 0.821 95 P CB 1.231 33.007 31.700 0.126 0.000 1.013 96 I N 1.838 122.440 120.570 0.053 0.000 2.336 96 I HA 0.316 4.486 4.170 0.000 0.000 0.292 96 I C -0.046 176.172 176.117 0.169 0.000 0.991 96 I CA -0.866 60.475 61.300 0.070 0.000 1.227 96 I CB 1.612 39.598 38.000 -0.023 0.000 1.366 96 I HN -0.008 nan 8.210 nan 0.000 0.466 97 V N 7.013 126.984 119.914 0.094 0.000 2.604 97 V HA 0.474 4.594 4.120 0.000 0.000 0.305 97 V C -0.252 175.881 176.094 0.065 0.000 1.043 97 V CA -0.715 61.629 62.300 0.072 0.000 0.888 97 V CB 2.248 34.083 31.823 0.019 0.000 0.995 97 V HN 0.382 nan 8.190 nan 0.000 0.429 98 V N 3.724 123.675 119.914 0.062 0.000 2.487 98 V HA 0.782 4.902 4.120 0.000 0.000 0.298 98 V C 0.159 176.262 176.094 0.015 0.000 1.028 98 V CA -0.216 62.114 62.300 0.049 0.000 0.860 98 V CB 1.907 33.776 31.823 0.077 0.000 0.991 98 V HN 1.085 nan 8.190 nan 0.000 0.427 99 T N 2.025 116.584 114.554 0.008 0.000 2.838 99 T HA 0.539 4.889 4.350 0.000 0.000 0.292 99 T C -2.375 172.325 174.700 -0.001 0.000 1.113 99 T CA -1.989 60.109 62.100 -0.003 0.000 1.008 99 T CB 2.204 71.066 68.868 -0.011 0.000 1.259 99 T HN 0.298 nan 8.240 nan 0.000 0.520 100 P HA 0.053 nan 4.420 nan 0.000 0.220 100 P C 1.342 178.641 177.300 -0.002 0.000 1.144 100 P CA 0.866 63.964 63.100 -0.002 0.000 0.800 100 P CB -0.004 31.693 31.700 -0.005 0.000 0.772 101 L N -3.123 118.098 121.223 -0.004 0.000 2.446 101 L HA 0.264 4.604 4.340 0.000 0.000 0.219 101 L C 1.232 178.101 176.870 -0.002 0.000 1.116 101 L CA 0.426 55.263 54.840 -0.004 0.000 0.844 101 L CB -0.360 41.695 42.059 -0.008 0.000 0.970 101 L HN 0.108 nan 8.230 nan 0.000 0.457 102 G N -1.083 107.717 108.800 0.000 0.000 2.341 102 G HA2 0.135 4.095 3.960 0.000 0.000 0.293 102 G HA3 0.135 4.095 3.960 0.000 0.000 0.293 102 G C -1.266 173.638 174.900 0.007 0.000 1.298 102 G CA -0.702 44.399 45.100 0.002 0.000 0.868 102 G HN -0.222 nan 8.290 nan 0.000 0.540 103 T N 1.159 115.717 114.554 0.007 0.000 2.841 103 T HA 0.817 5.167 4.350 0.000 0.000 0.283 103 T C -0.419 174.283 174.700 0.003 0.000 1.000 103 T CA -0.685 61.422 62.100 0.012 0.000 0.977 103 T CB 1.641 70.518 68.868 0.015 0.000 0.979 103 T HN 0.582 nan 8.240 nan 0.000 0.446 104 R N 1.644 122.146 120.500 0.003 0.000 2.698 104 R HA 0.393 4.733 4.340 0.000 0.000 0.275 104 R C -1.350 174.945 176.300 -0.009 0.000 1.001 104 R CA -1.082 55.014 56.100 -0.006 0.000 0.896 104 R CB 2.124 32.419 30.300 -0.008 0.000 1.218 104 R HN 0.465 nan 8.270 nan 0.000 0.462 105 L N 2.432 123.643 121.223 -0.021 0.000 2.485 105 L HA 0.174 4.514 4.340 0.000 0.000 0.279 105 L C -0.468 176.393 176.870 -0.016 0.000 1.124 105 L CA -0.198 54.625 54.840 -0.028 0.000 0.888 105 L CB -0.044 41.992 42.059 -0.038 0.000 1.217 105 L HN 0.601 nan 8.230 nan 0.000 0.464 106 C N 6.427 125.723 119.300 -0.007 0.000 2.400 106 C HA 0.401 4.861 4.460 0.000 0.000 0.457 106 C C 0.622 175.612 174.990 -0.000 0.000 1.020 106 C CA -0.588 58.428 59.018 -0.005 0.000 1.258 106 C CB -1.830 25.908 27.740 -0.004 0.000 1.532 106 C HN 0.671 nan 8.230 nan 0.000 0.537 107 R N 2.752 123.249 120.500 -0.005 0.000 2.468 107 R HA 0.384 4.724 4.340 0.000 0.000 0.302 107 R C -2.444 173.854 176.300 -0.002 0.000 1.041 107 R CA -0.796 55.303 56.100 -0.002 0.000 0.899 107 R CB 1.720 32.015 30.300 -0.008 0.000 1.167 107 R HN 0.451 nan 8.270 nan 0.000 0.483 108 P HA 0.074 nan 4.420 nan 0.000 0.277 108 P C 0.582 177.886 177.300 0.008 0.000 1.271 108 P CA -0.470 62.636 63.100 0.010 0.000 0.795 108 P CB 0.946 32.654 31.700 0.015 0.000 1.101 109 S N -0.208 115.501 115.700 0.016 0.000 2.400 109 S HA -0.196 4.274 4.470 0.000 0.000 0.232 109 S C 1.427 176.010 174.600 -0.027 0.000 1.025 109 S CA 1.173 59.375 58.200 0.004 0.000 0.993 109 S CB -0.928 62.287 63.200 0.025 0.000 0.808 109 S HN 0.692 nan 8.310 nan 0.000 0.478 110 E N 1.699 121.889 120.200 -0.016 0.000 2.478 110 E HA -0.020 4.330 4.350 0.000 0.000 0.198 110 E C 1.769 178.348 176.600 -0.035 0.000 1.046 110 E CA 0.643 57.021 56.400 -0.037 0.000 0.870 110 E CB -0.791 28.906 29.700 -0.005 0.000 0.818 110 E HN 0.482 nan 8.360 nan 0.000 0.527 111 V N 1.517 121.418 119.914 -0.023 0.000 2.546 111 V HA -0.238 3.882 4.120 0.000 0.000 0.254 111 V C 2.480 178.555 176.094 -0.031 0.000 1.076 111 V CA 1.574 63.862 62.300 -0.021 0.000 1.087 111 V CB -0.601 31.214 31.823 -0.014 0.000 0.674 111 V HN 0.235 nan 8.190 nan 0.000 0.470 112 V N -0.193 119.693 119.914 -0.046 0.000 2.720 112 V HA -0.210 3.910 4.120 0.000 0.000 0.256 112 V C 2.105 178.163 176.094 -0.061 0.000 1.082 112 V CA 1.739 64.006 62.300 -0.054 0.000 1.101 112 V CB -0.254 31.524 31.823 -0.075 0.000 0.693 112 V HN 0.548 nan 8.190 nan 0.000 0.479 113 L N -0.329 120.854 121.223 -0.067 0.000 2.191 113 L HA -0.160 4.180 4.340 0.000 0.000 0.212 113 L C 2.242 179.089 176.870 -0.038 0.000 1.103 113 L CA 1.565 56.370 54.840 -0.059 0.000 0.769 113 L CB -0.756 41.270 42.059 -0.054 0.000 0.908 113 L HN 0.346 nan 8.230 nan 0.000 0.438 114 D N 0.612 120.995 120.400 -0.030 0.000 2.144 114 D HA -0.139 4.501 4.640 0.000 0.000 0.199 114 D C 1.957 178.245 176.300 -0.020 0.000 0.984 114 D CA 1.478 55.466 54.000 -0.021 0.000 0.834 114 D CB 0.020 40.811 40.800 -0.016 0.000 0.955 114 D HN 0.555 nan 8.370 nan 0.000 0.465 115 I N -2.296 118.260 120.570 -0.023 0.000 3.956 115 I HA 0.180 4.350 4.170 0.000 0.000 0.333 115 I C 0.121 176.224 176.117 -0.024 0.000 1.302 115 I CA -0.234 61.054 61.300 -0.019 0.000 1.122 115 I CB -0.024 37.967 38.000 -0.014 0.000 1.013 115 I HN -0.249 nan 8.210 nan 0.000 0.405 116 L N 1.958 123.162 121.223 -0.033 0.000 2.360 116 L HA 0.201 4.541 4.340 0.000 0.000 0.276 116 L C 1.275 178.129 176.870 -0.027 0.000 1.121 116 L CA 0.182 55.001 54.840 -0.035 0.000 0.845 116 L CB 1.147 43.176 42.059 -0.051 0.000 1.143 116 L HN 0.248 nan 8.230 nan 0.000 0.452 117 Q N 0.969 120.756 119.800 -0.022 0.000 2.119 117 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 117 Q C -0.307 175.684 176.000 -0.015 0.000 0.972 117 Q CA 0.932 56.725 55.803 -0.016 0.000 0.847 117 Q CB 0.272 29.002 28.738 -0.014 0.000 0.903 117 Q HN 0.619 nan 8.270 nan 0.000 0.433 118 D N -0.272 120.117 120.400 -0.018 0.000 2.168 118 D HA 0.374 5.015 4.640 0.000 0.000 0.246 118 D C -0.760 175.530 176.300 -0.017 0.000 1.050 118 D CA -0.197 53.794 54.000 -0.015 0.000 0.857 118 D CB 1.355 42.147 40.800 -0.014 0.000 1.169 118 D HN 0.126 nan 8.370 nan 0.000 0.453 119 A N 2.415 125.228 122.820 -0.011 0.000 2.466 119 A HA 0.063 4.383 4.320 0.000 0.000 0.238 119 A C 0.592 178.171 177.584 -0.008 0.000 1.074 119 A CA -0.349 51.682 52.037 -0.010 0.000 0.774 119 A CB 0.159 19.158 19.000 -0.002 0.000 1.015 119 A HN 0.413 nan 8.150 nan 0.000 0.498 120 Q N 0.589 120.384 119.800 -0.008 0.000 2.310 120 Q HA -0.039 4.301 4.340 0.000 0.000 0.315 120 Q C 0.502 176.517 176.000 0.024 0.000 1.081 120 Q CA 0.657 56.465 55.803 0.008 0.000 0.981 120 Q CB 0.372 29.127 28.738 0.029 0.000 1.184 120 Q HN 0.735 nan 8.270 nan 0.000 0.389 121 K N 0.445 120.864 120.400 0.032 0.000 2.432 121 K HA 0.082 4.402 4.320 0.000 0.000 0.196 121 K C 0.785 177.406 176.600 0.035 0.000 1.038 121 K CA 0.674 56.978 56.287 0.029 0.000 0.986 121 K CB 0.445 32.960 32.500 0.026 0.000 0.782 121 K HN 0.729 nan 8.250 nan 0.000 0.485 122 G N -0.394 108.438 108.800 0.052 0.000 2.548 122 G HA2 0.511 4.471 3.960 0.000 0.000 0.301 122 G HA3 0.511 4.471 3.960 0.000 0.000 0.301 122 G C -1.599 173.346 174.900 0.075 0.000 1.349 122 G CA -0.573 44.557 45.100 0.050 0.000 0.792 122 G HN 0.074 nan 8.290 nan 0.000 0.481 123 A N -0.792 122.063 122.820 0.058 0.000 2.507 123 A HA 0.540 4.860 4.320 0.000 0.000 0.235 123 A C -0.850 176.802 177.584 0.113 0.000 1.070 123 A CA 0.386 52.464 52.037 0.069 0.000 0.768 123 A CB 0.108 19.123 19.000 0.025 0.000 1.011 123 A HN 1.467 nan 8.150 nan 0.000 0.502 124 F N 0.796 120.746 119.950 0.000 0.000 2.539 124 F HA 0.526 5.053 4.527 0.000 0.000 0.318 124 F C -0.162 175.639 175.800 0.002 0.000 1.135 124 F CA -0.012 57.988 58.000 0.000 0.000 0.915 124 F CB 2.186 41.186 39.000 0.000 0.000 1.176 124 F HN 0.483 nan 8.300 nan 0.000 0.440 125 T N 5.846 119.987 114.554 -0.688 0.000 2.812 125 T HA 0.336 4.686 4.350 0.000 0.000 0.282 125 T C -0.388 173.940 174.700 -0.620 0.000 0.990 125 T CA -0.866 60.978 62.100 -0.427 0.000 0.960 125 T CB 1.358 70.072 68.868 -0.257 0.000 0.948 125 T HN 0.476 nan 8.240 nan 0.000 0.438 126 K N 1.801 122.082 120.400 -0.199 0.000 2.286 126 K HA 0.018 4.338 4.320 0.000 0.000 0.256 126 K C 1.688 178.234 176.600 -0.090 0.000 0.999 126 K CA -0.162 56.102 56.287 -0.039 0.000 0.908 126 K CB 0.629 33.189 32.500 0.099 0.000 0.981 126 K HN 0.780 nan 8.250 nan 0.000 0.500 127 E N 0.927 121.117 120.200 -0.016 0.000 2.265 127 E HA -0.220 4.130 4.350 0.000 0.000 0.196 127 E C 0.575 177.163 176.600 -0.019 0.000 0.996 127 E CA 1.556 57.943 56.400 -0.023 0.000 0.832 127 E CB -0.069 29.642 29.700 0.019 0.000 0.756 127 E HN 0.609 nan 8.360 nan 0.000 0.491 128 D N -0.235 120.161 120.400 -0.005 0.000 2.328 128 D HA 0.086 4.726 4.640 0.000 0.000 0.221 128 D C 1.303 177.593 176.300 -0.016 0.000 1.072 128 D CA 0.508 54.504 54.000 -0.006 0.000 0.850 128 D CB 0.475 41.279 40.800 0.007 0.000 0.922 128 D HN 0.354 nan 8.370 nan 0.000 0.516 129 G N 0.503 109.283 108.800 -0.034 0.000 2.194 129 G HA2 -0.299 3.661 3.960 0.000 0.000 0.236 129 G HA3 -0.299 3.661 3.960 0.000 0.000 0.236 129 G C 0.040 174.922 174.900 -0.029 0.000 0.987 129 G CA 0.054 45.130 45.100 -0.039 0.000 0.635 129 G HN 0.544 nan 8.290 nan 0.000 0.520 130 E N 1.636 121.830 120.200 -0.011 0.000 2.328 130 E HA 0.291 4.641 4.350 0.000 0.000 0.265 130 E C 0.373 176.979 176.600 0.010 0.000 1.057 130 E CA -0.180 56.225 56.400 0.007 0.000 0.916 130 E CB 0.175 29.892 29.700 0.027 0.000 0.993 130 E HN 0.372 nan 8.360 nan 0.000 0.446 131 K N 3.059 123.464 120.400 0.009 0.000 2.368 131 K HA 0.063 4.383 4.320 0.000 0.000 0.282 131 K C 0.414 177.051 176.600 0.062 0.000 1.035 131 K CA -0.445 55.853 56.287 0.018 0.000 0.973 131 K CB 1.397 33.903 32.500 0.010 0.000 0.957 131 K HN 0.360 nan 8.250 nan 0.000 0.474 132 V N 2.238 122.221 119.914 0.115 0.000 2.854 132 V HA 0.003 4.123 4.120 0.000 0.000 0.236 132 V C 0.180 176.341 176.094 0.111 0.000 1.157 132 V CA 0.216 62.603 62.300 0.144 0.000 1.187 132 V CB 1.053 33.036 31.823 0.267 0.000 0.949 132 V HN 0.661 nan 8.190 nan 0.000 0.488 133 V N 0.159 120.156 119.914 0.139 0.000 2.735 133 V HA 0.734 4.854 4.120 0.000 0.000 0.310 133 V C -0.961 175.178 176.094 0.075 0.000 1.061 133 V CA -0.891 61.464 62.300 0.093 0.000 0.913 133 V CB 1.749 33.626 31.823 0.091 0.000 1.005 133 V HN 0.504 nan 8.190 nan 0.000 0.428 134 D N 2.218 122.646 120.400 0.047 0.000 2.478 134 D HA 0.244 4.884 4.640 0.000 0.000 0.269 134 D C 0.895 177.215 176.300 0.033 0.000 1.232 134 D CA -0.160 53.860 54.000 0.033 0.000 1.059 134 D CB 0.771 41.584 40.800 0.021 0.000 1.104 134 D HN 0.619 nan 8.370 nan 0.000 0.566 135 E N -0.583 119.631 120.200 0.022 0.000 2.204 135 E HA -0.083 4.267 4.350 0.000 0.000 0.195 135 E C 1.790 178.402 176.600 0.020 0.000 0.990 135 E CA 1.491 57.903 56.400 0.021 0.000 0.821 135 E CB -0.642 29.066 29.700 0.013 0.000 0.750 135 E HN 0.512 nan 8.360 nan 0.000 0.477 136 A N -0.855 121.976 122.820 0.018 0.000 2.067 136 A HA 0.283 4.603 4.320 0.000 0.000 0.217 136 A C 1.867 179.461 177.584 0.017 0.000 1.156 136 A CA 1.220 53.266 52.037 0.015 0.000 0.683 136 A CB -0.364 18.643 19.000 0.012 0.000 0.808 136 A HN 0.484 nan 8.150 nan 0.000 0.455 137 G N -1.112 107.702 108.800 0.022 0.000 2.184 137 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 137 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 137 G C 0.185 175.098 174.900 0.022 0.000 0.995 137 G CA 0.266 45.380 45.100 0.023 0.000 0.651 137 G HN 0.722 nan 8.290 nan 0.000 0.511 138 K N 0.978 121.391 120.400 0.021 0.000 2.322 138 K HA 0.478 4.798 4.320 0.000 0.000 0.283 138 K C 0.648 177.263 176.600 0.024 0.000 1.042 138 K CA -0.810 55.488 56.287 0.018 0.000 0.958 138 K CB 0.373 32.882 32.500 0.015 0.000 0.984 138 K HN -0.004 nan 8.250 nan 0.000 0.473 139 R N 4.189 124.702 120.500 0.021 0.000 2.484 139 R HA 0.088 4.428 4.340 0.000 0.000 0.293 139 R C -0.073 176.242 176.300 0.025 0.000 1.023 139 R CA 0.222 56.337 56.100 0.025 0.000 1.037 139 R CB -0.336 29.974 30.300 0.017 0.000 0.951 139 R HN 0.648 nan 8.270 nan 0.000 0.418 140 L N 0.000 121.242 121.223 0.031 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.855 54.840 0.026 0.000 0.813 140 L CB 0.000 42.076 42.059 0.028 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502