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 2f1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARRILSVLLE NESGALSRVI GLFSQRGYNI ESLTVAPTDD PTLSRMTIQT DATA SEQUENCE VGDEKVLEQI EKQLHKLVDV LRVSELGQGA HVEREIMLVK IQASGYGRDE DATA SEQUENCE VKRNTEIFRG QIIDVTPSLY TVQLAGTSGK LDAFLASIRD VAKIVEVARS DATA SEQUENCE GVVGLSRGDK IMR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 R N 1.132 121.639 120.500 0.013 0.000 2.480 2 R HA 0.654 4.994 4.340 -0.001 0.000 0.306 2 R C -1.241 175.062 176.300 0.005 0.000 0.958 2 R CA -0.592 55.517 56.100 0.015 0.000 0.861 2 R CB 0.834 31.147 30.300 0.022 0.000 1.171 2 R HN 0.199 nan 8.270 nan 0.000 0.445 3 R N 4.284 124.783 120.500 -0.001 0.000 2.750 3 R HA 0.527 4.866 4.340 -0.001 0.000 0.281 3 R C -0.635 175.651 176.300 -0.023 0.000 0.972 3 R CA -0.949 55.138 56.100 -0.021 0.000 0.912 3 R CB 1.691 31.974 30.300 -0.029 0.000 1.187 3 R HN 0.526 nan 8.270 nan 0.000 0.464 4 I N 4.099 124.635 120.570 -0.057 0.000 2.410 4 I HA 0.384 4.554 4.170 -0.001 0.000 0.286 4 I C -0.222 175.850 176.117 -0.074 0.000 1.009 4 I CA -0.566 60.697 61.300 -0.061 0.000 1.111 4 I CB 1.510 39.457 38.000 -0.087 0.000 1.262 4 I HN 0.315 nan 8.210 nan 0.000 0.443 5 L N 5.047 126.246 121.223 -0.040 0.000 2.307 5 L HA 0.462 4.801 4.340 -0.001 0.000 0.284 5 L C 0.266 177.116 176.870 -0.034 0.000 1.023 5 L CA -0.356 54.464 54.840 -0.033 0.000 0.810 5 L CB 1.897 43.958 42.059 0.004 0.000 1.231 5 L HN 0.511 nan 8.230 nan 0.000 0.423 6 S N 2.172 117.850 115.700 -0.037 0.000 2.462 6 S HA 0.649 5.118 4.470 -0.001 0.000 0.294 6 S C -0.353 174.229 174.600 -0.030 0.000 1.144 6 S CA -0.555 57.628 58.200 -0.028 0.000 1.088 6 S CB 1.896 65.083 63.200 -0.022 0.000 1.009 6 S HN 0.284 nan 8.310 nan 0.000 0.484 7 V N 4.007 123.904 119.914 -0.028 0.000 2.531 7 V HA 0.438 4.557 4.120 -0.001 0.000 0.301 7 V C -0.859 175.222 176.094 -0.022 0.000 1.034 7 V CA -0.788 61.492 62.300 -0.033 0.000 0.865 7 V CB 1.681 33.487 31.823 -0.028 0.000 0.995 7 V HN 0.685 nan 8.190 nan 0.000 0.424 8 L N 7.085 128.296 121.223 -0.019 0.000 2.257 8 L HA 0.741 5.081 4.340 -0.001 0.000 0.290 8 L C -0.561 176.305 176.870 -0.006 0.000 1.044 8 L CA 0.075 54.910 54.840 -0.008 0.000 0.810 8 L CB 0.914 42.973 42.059 0.001 0.000 1.193 8 L HN 0.688 nan 8.230 nan 0.000 0.425 9 L N 1.339 122.559 121.223 -0.004 0.000 2.388 9 L HA 0.686 5.026 4.340 -0.001 0.000 0.264 9 L C -0.337 176.535 176.870 0.003 0.000 0.998 9 L CA -0.796 54.044 54.840 -0.000 0.000 0.817 9 L CB 1.695 43.753 42.059 -0.001 0.000 1.338 9 L HN 0.488 nan 8.230 nan 0.000 0.414 10 E N 1.279 121.482 120.200 0.006 0.000 2.373 10 E HA 0.029 4.379 4.350 -0.001 0.000 0.267 10 E C 0.079 176.682 176.600 0.005 0.000 1.032 10 E CA 0.174 56.577 56.400 0.006 0.000 0.889 10 E CB 0.999 30.704 29.700 0.009 0.000 0.984 10 E HN 0.860 nan 8.360 nan 0.000 0.425 11 N N 2.254 120.956 118.700 0.003 0.000 2.573 11 N HA -0.093 4.647 4.740 -0.001 0.000 0.187 11 N C -0.433 175.078 175.510 0.002 0.000 1.107 11 N CA -0.114 52.938 53.050 0.002 0.000 0.918 11 N CB 0.309 38.797 38.487 0.001 0.000 0.966 11 N HN 0.424 nan 8.380 nan 0.000 0.448 12 E N 0.733 120.936 120.200 0.004 0.000 2.508 12 E HA -0.091 4.258 4.350 -0.001 0.000 0.266 12 E C -0.088 176.515 176.600 0.005 0.000 1.010 12 E CA 0.291 56.694 56.400 0.005 0.000 0.955 12 E CB 0.598 30.302 29.700 0.007 0.000 0.946 12 E HN 0.030 nan 8.360 nan 0.000 0.454 13 S N 0.331 116.033 115.700 0.004 0.000 2.549 13 S HA 0.293 4.762 4.470 -0.001 0.000 0.286 13 S C 1.162 175.766 174.600 0.006 0.000 1.314 13 S CA 0.846 59.048 58.200 0.004 0.000 1.062 13 S CB 0.066 63.268 63.200 0.003 0.000 0.865 13 S HN 0.689 nan 8.310 nan 0.000 0.498 14 G N 3.334 112.138 108.800 0.006 0.000 2.254 14 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.225 14 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.225 14 G C 1.102 176.009 174.900 0.012 0.000 1.003 14 G CA 0.432 45.538 45.100 0.009 0.000 0.622 14 G HN 1.256 nan 8.290 nan 0.000 0.507 15 A N 0.114 122.940 122.820 0.011 0.000 1.877 15 A HA 0.313 4.633 4.320 -0.001 0.000 0.216 15 A C 2.374 179.967 177.584 0.015 0.000 1.186 15 A CA 2.362 54.407 52.037 0.013 0.000 0.620 15 A CB -0.370 18.636 19.000 0.010 0.000 0.822 15 A HN 1.247 nan 8.150 nan 0.000 0.443 16 L N -0.293 120.934 121.223 0.008 0.000 2.046 16 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 16 L C 2.582 179.459 176.870 0.011 0.000 1.077 16 L CA 2.342 57.184 54.840 0.003 0.000 0.747 16 L CB -0.783 41.273 42.059 -0.006 0.000 0.896 16 L HN 0.309 nan 8.230 nan 0.000 0.432 17 S N -0.635 115.073 115.700 0.012 0.000 2.372 17 S HA -0.255 4.214 4.470 -0.001 0.000 0.227 17 S C 2.077 176.697 174.600 0.034 0.000 1.044 17 S CA 1.719 59.930 58.200 0.019 0.000 1.050 17 S CB -0.215 62.993 63.200 0.015 0.000 0.901 17 S HN 0.460 nan 8.310 nan 0.000 0.447 18 R N -0.024 120.497 120.500 0.036 0.000 2.075 18 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 18 R C 2.251 178.599 176.300 0.080 0.000 1.126 18 R CA 1.354 57.482 56.100 0.048 0.000 0.963 18 R CB -0.553 29.769 30.300 0.038 0.000 0.858 18 R HN 0.275 nan 8.270 nan 0.000 0.435 19 V N 1.421 121.385 119.914 0.085 0.000 2.261 19 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 19 V C 2.251 178.474 176.094 0.215 0.000 1.047 19 V CA 1.869 64.257 62.300 0.147 0.000 1.015 19 V CB -0.384 31.495 31.823 0.092 0.000 0.642 19 V HN 0.252 nan 8.190 nan 0.000 0.446 20 I N 0.774 121.404 120.570 0.101 0.000 2.226 20 I HA -0.171 3.999 4.170 -0.001 0.000 0.245 20 I C 2.621 178.835 176.117 0.160 0.000 1.100 20 I CA 1.674 63.027 61.300 0.088 0.000 1.374 20 I CB -0.976 37.026 38.000 0.005 0.000 1.057 20 I HN 0.408 nan 8.210 nan 0.000 0.413 21 G N 1.028 109.892 108.800 0.107 0.000 2.469 21 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.220 21 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.220 21 G C 1.652 176.600 174.900 0.080 0.000 1.136 21 G CA 0.767 45.913 45.100 0.077 0.000 0.759 21 G HN 0.264 nan 8.290 nan 0.000 0.562 22 L N -0.461 120.837 121.223 0.126 0.000 2.083 22 L HA 0.140 4.480 4.340 -0.001 0.000 0.209 22 L C 2.536 179.396 176.870 -0.017 0.000 1.083 22 L CA 1.504 56.383 54.840 0.064 0.000 0.752 22 L CB -0.495 41.632 42.059 0.114 0.000 0.899 22 L HN 0.260 nan 8.230 nan 0.000 0.433 23 F N -1.565 118.413 119.950 0.047 0.000 2.206 23 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 23 F C 2.851 178.614 175.800 -0.062 0.000 1.090 23 F CA 1.381 59.424 58.000 0.071 0.000 1.323 23 F CB -0.679 38.418 39.000 0.162 0.000 1.028 23 F HN 0.107 nan 8.300 nan 0.000 0.492 24 S N 0.016 115.805 115.700 0.148 0.000 2.383 24 S HA -0.195 4.275 4.470 -0.001 0.000 0.229 24 S C 1.188 175.767 174.600 -0.035 0.000 1.030 24 S CA 1.040 59.274 58.200 0.056 0.000 1.002 24 S CB -0.411 62.819 63.200 0.050 0.000 0.829 24 S HN 0.422 nan 8.310 nan 0.000 0.467 25 Q N 0.334 120.080 119.800 -0.090 0.000 3.247 25 Q HA 0.342 4.682 4.340 -0.001 0.000 0.326 25 Q C 0.052 175.856 176.000 -0.327 0.000 1.402 25 Q CA -0.149 55.560 55.803 -0.156 0.000 0.994 25 Q CB 0.334 28.999 28.738 -0.122 0.000 1.647 25 Q HN 0.142 nan 8.270 nan 0.000 0.523 26 R N -0.814 119.486 120.500 -0.333 0.000 2.208 26 R HA 0.048 4.388 4.340 -0.001 0.000 0.131 26 R C 0.434 176.628 176.300 -0.176 0.000 0.610 26 R CA 0.629 56.514 56.100 -0.358 0.000 1.080 26 R CB -0.106 29.749 30.300 -0.742 0.000 1.294 26 R HN 0.580 nan 8.270 nan 0.000 0.476 27 G N 2.049 110.783 108.800 -0.109 0.000 2.273 27 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.280 27 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.280 27 G C -0.361 174.608 174.900 0.116 0.000 1.047 27 G CA 0.383 45.493 45.100 0.016 0.000 0.869 27 G HN 0.114 nan 8.290 nan 0.000 0.502 28 Y N 0.635 120.959 120.300 0.040 0.000 2.721 28 Y HA 0.127 4.676 4.550 -0.001 0.000 0.329 28 Y C 1.213 177.265 175.900 0.254 0.000 1.211 28 Y CA -0.983 57.165 58.100 0.079 0.000 1.512 28 Y CB 0.270 38.618 38.460 -0.186 0.000 1.249 28 Y HN 0.466 nan 8.280 nan 0.000 0.549 29 N N 3.980 122.885 118.700 0.342 0.000 2.530 29 N HA 0.214 4.953 4.740 -0.001 0.000 0.277 29 N C -1.116 174.523 175.510 0.215 0.000 1.168 29 N CA -0.205 52.976 53.050 0.219 0.000 0.979 29 N CB 0.730 39.295 38.487 0.131 0.000 1.141 29 N HN 0.624 nan 8.380 nan 0.000 0.459 30 I N 2.279 122.907 120.570 0.097 0.000 2.405 30 I HA 0.082 4.251 4.170 -0.001 0.000 0.280 30 I C 1.166 177.279 176.117 -0.007 0.000 1.027 30 I CA -0.453 60.835 61.300 -0.019 0.000 1.161 30 I CB 1.627 39.541 38.000 -0.145 0.000 1.300 30 I HN 0.686 nan 8.210 nan 0.000 0.463 31 E N 4.386 124.587 120.200 0.002 0.000 2.046 31 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 31 E C 0.456 177.048 176.600 -0.014 0.000 0.982 31 E CA 0.949 57.351 56.400 0.003 0.000 0.800 31 E CB 0.400 30.108 29.700 0.013 0.000 0.756 31 E HN 0.659 nan 8.360 nan 0.000 0.449 32 S N -1.321 114.361 115.700 -0.030 0.000 2.570 32 S HA 0.589 5.058 4.470 -0.001 0.000 0.270 32 S C -1.219 173.343 174.600 -0.064 0.000 1.149 32 S CA -1.034 57.144 58.200 -0.037 0.000 0.837 32 S CB 1.471 64.660 63.200 -0.019 0.000 1.124 32 S HN 0.194 nan 8.310 nan 0.000 0.465 33 L N 1.580 122.764 121.223 -0.064 0.000 2.513 33 L HA 0.796 5.136 4.340 -0.001 0.000 0.261 33 L C -1.250 175.587 176.870 -0.055 0.000 0.945 33 L CA -0.152 54.639 54.840 -0.082 0.000 0.848 33 L CB 2.270 44.258 42.059 -0.119 0.000 1.334 33 L HN 1.178 nan 8.230 nan 0.000 0.407 34 T N 1.356 115.881 114.554 -0.049 0.000 2.893 34 T HA 0.759 5.109 4.350 -0.001 0.000 0.293 34 T C -1.229 173.451 174.700 -0.035 0.000 1.027 34 T CA -0.821 61.259 62.100 -0.034 0.000 0.988 34 T CB 1.922 70.776 68.868 -0.023 0.000 1.043 34 T HN 0.567 nan 8.240 nan 0.000 0.461 35 V N 0.759 120.656 119.914 -0.029 0.000 2.817 35 V HA 0.881 5.000 4.120 -0.001 0.000 0.303 35 V C -1.360 174.724 176.094 -0.018 0.000 1.151 35 V CA 0.057 62.343 62.300 -0.025 0.000 0.929 35 V CB 1.278 33.083 31.823 -0.029 0.000 1.030 35 V HN 1.736 nan 8.190 nan 0.000 0.427 36 A N 6.623 129.435 122.820 -0.014 0.000 2.601 36 A HA 0.962 5.282 4.320 -0.001 0.000 0.291 36 A C -3.340 174.239 177.584 -0.008 0.000 1.075 36 A CA -1.197 50.834 52.037 -0.010 0.000 0.671 36 A CB 1.965 20.959 19.000 -0.010 0.000 1.277 36 A HN 0.626 nan 8.150 nan 0.000 0.417 37 P HA 0.291 nan 4.420 nan 0.000 0.269 37 P C 0.547 177.845 177.300 -0.004 0.000 1.209 37 P CA 0.322 63.420 63.100 -0.004 0.000 0.776 37 P CB 0.609 32.307 31.700 -0.004 0.000 0.876 38 T N -1.868 112.684 114.554 -0.002 0.000 2.865 38 T HA 0.153 4.503 4.350 -0.001 0.000 0.302 38 T C 0.732 175.431 174.700 -0.001 0.000 1.078 38 T CA -0.108 61.991 62.100 -0.001 0.000 0.942 38 T CB 0.073 68.941 68.868 -0.000 0.000 1.387 38 T HN 0.180 nan 8.240 nan 0.000 0.557 39 D N 0.578 120.977 120.400 -0.000 0.000 2.336 39 D HA 0.080 4.720 4.640 -0.001 0.000 0.229 39 D C 0.294 176.594 176.300 0.000 0.000 1.061 39 D CA 1.063 55.063 54.000 -0.000 0.000 0.875 39 D CB -0.337 40.463 40.800 -0.000 0.000 0.904 39 D HN 0.772 nan 8.370 nan 0.000 0.525 40 D N -1.385 119.016 120.400 0.001 0.000 2.990 40 D HA -0.100 4.539 4.640 -0.001 0.000 0.204 40 D C -2.071 174.230 176.300 0.002 0.000 1.040 40 D CA -0.214 53.786 54.000 0.001 0.000 0.830 40 D CB -2.110 38.690 40.800 0.000 0.000 1.040 40 D HN 0.176 nan 8.370 nan 0.000 0.448 41 P HA 0.022 nan 4.420 nan 0.000 0.316 41 P C 0.028 177.331 177.300 0.004 0.000 1.508 41 P CA 1.574 64.677 63.100 0.004 0.000 0.741 41 P CB -1.071 30.632 31.700 0.005 0.000 1.593 42 T N -2.120 112.435 114.554 0.003 0.000 2.473 42 T HA -0.220 4.129 4.350 -0.001 0.000 0.503 42 T C -0.084 174.618 174.700 0.003 0.000 0.806 42 T CA 0.529 62.631 62.100 0.003 0.000 2.696 42 T CB -2.076 66.793 68.868 0.002 0.000 1.618 42 T HN 0.172 nan 8.240 nan 0.000 0.428 43 L N 0.920 122.145 121.223 0.002 0.000 2.409 43 L HA 0.700 5.039 4.340 -0.001 0.000 0.262 43 L C 0.163 177.033 176.870 -0.000 0.000 0.992 43 L CA -1.161 53.681 54.840 0.002 0.000 0.817 43 L CB 2.587 44.648 42.059 0.003 0.000 1.350 43 L HN 0.407 nan 8.230 nan 0.000 0.411 44 S N 0.507 116.206 115.700 -0.002 0.000 2.664 44 S HA 0.661 5.131 4.470 -0.001 0.000 0.304 44 S C -0.732 173.865 174.600 -0.006 0.000 1.099 44 S CA -0.680 57.517 58.200 -0.004 0.000 1.003 44 S CB 2.233 65.429 63.200 -0.006 0.000 1.092 44 S HN 0.515 nan 8.310 nan 0.000 0.525 45 R N 1.222 121.718 120.500 -0.008 0.000 2.562 45 R HA 0.633 4.972 4.340 -0.001 0.000 0.298 45 R C -1.105 175.186 176.300 -0.015 0.000 0.961 45 R CA -0.412 55.683 56.100 -0.009 0.000 0.881 45 R CB 1.171 31.468 30.300 -0.006 0.000 1.159 45 R HN 0.712 nan 8.270 nan 0.000 0.450 46 M N 2.743 122.331 119.600 -0.020 0.000 2.465 46 M HA 0.441 4.920 4.480 -0.001 0.000 0.316 46 M C -1.376 174.906 176.300 -0.030 0.000 1.121 46 M CA -0.326 54.956 55.300 -0.029 0.000 0.934 46 M CB 2.464 35.043 32.600 -0.036 0.000 1.692 46 M HN 0.614 nan 8.290 nan 0.000 0.444 47 T N 5.785 120.318 114.554 -0.035 0.000 2.809 47 T HA 0.614 4.963 4.350 -0.001 0.000 0.284 47 T C -0.669 173.999 174.700 -0.053 0.000 0.992 47 T CA -0.437 61.643 62.100 -0.033 0.000 0.957 47 T CB 0.737 69.596 68.868 -0.015 0.000 0.942 47 T HN 0.551 nan 8.240 nan 0.000 0.439 48 I N 2.828 123.362 120.570 -0.059 0.000 2.436 48 I HA 0.389 4.559 4.170 -0.001 0.000 0.289 48 I C 0.035 176.121 176.117 -0.051 0.000 1.010 48 I CA -0.832 60.412 61.300 -0.093 0.000 1.098 48 I CB 2.038 39.944 38.000 -0.157 0.000 1.266 48 I HN 0.444 nan 8.210 nan 0.000 0.434 49 Q N 5.901 125.674 119.800 -0.045 0.000 2.340 49 Q HA 0.455 4.795 4.340 -0.001 0.000 0.259 49 Q C -0.883 175.118 176.000 0.003 0.000 0.964 49 Q CA -0.501 55.294 55.803 -0.013 0.000 0.900 49 Q CB 1.406 30.142 28.738 -0.003 0.000 1.228 49 Q HN 0.789 nan 8.270 nan 0.000 0.449 50 T N -0.141 114.432 114.554 0.031 0.000 2.887 50 T HA 0.704 5.054 4.350 -0.001 0.000 0.288 50 T C -0.602 174.127 174.700 0.049 0.000 1.021 50 T CA -0.695 61.448 62.100 0.071 0.000 1.000 50 T CB 1.733 70.682 68.868 0.134 0.000 1.034 50 T HN 0.291 nan 8.240 nan 0.000 0.467 51 V N 1.739 121.688 119.914 0.059 0.000 2.638 51 V HA 0.908 5.028 4.120 -0.001 0.000 0.306 51 V C 0.598 176.723 176.094 0.050 0.000 1.052 51 V CA 0.328 62.654 62.300 0.044 0.000 0.885 51 V CB 1.186 33.032 31.823 0.039 0.000 0.999 51 V HN 1.552 nan 8.190 nan 0.000 0.424 52 G N 3.622 112.444 108.800 0.037 0.000 2.368 52 G HA2 0.186 4.145 3.960 -0.001 0.000 0.269 52 G HA3 0.186 4.145 3.960 -0.001 0.000 0.269 52 G C -1.834 173.081 174.900 0.025 0.000 1.291 52 G CA -0.805 44.318 45.100 0.039 0.000 0.903 52 G HN 0.460 nan 8.290 nan 0.000 0.483 53 D N 0.653 121.070 120.400 0.027 0.000 2.383 53 D HA 0.351 4.990 4.640 -0.001 0.000 0.252 53 D C 1.524 177.826 176.300 0.003 0.000 1.166 53 D CA 0.089 54.099 54.000 0.017 0.000 0.879 53 D CB 1.843 42.657 40.800 0.023 0.000 1.164 53 D HN 0.645 nan 8.370 nan 0.000 0.462 54 E N 3.644 123.842 120.200 -0.002 0.000 2.187 54 E HA -0.280 4.069 4.350 -0.001 0.000 0.199 54 E C 1.004 177.593 176.600 -0.019 0.000 1.004 54 E CA 1.725 58.117 56.400 -0.013 0.000 0.813 54 E CB 0.141 29.836 29.700 -0.008 0.000 0.736 54 E HN 0.339 nan 8.360 nan 0.000 0.468 55 K N -0.095 120.301 120.400 -0.007 0.000 1.985 55 K HA -0.108 4.212 4.320 -0.001 0.000 0.210 55 K C 2.180 178.777 176.600 -0.005 0.000 1.047 55 K CA 1.948 58.233 56.287 -0.003 0.000 0.932 55 K CB -0.229 32.276 32.500 0.008 0.000 0.716 55 K HN 0.103 nan 8.250 nan 0.000 0.439 56 V N 1.758 121.679 119.914 0.012 0.000 2.427 56 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 56 V C 2.140 178.170 176.094 -0.107 0.000 1.051 56 V CA 1.432 63.758 62.300 0.043 0.000 1.048 56 V CB -0.728 31.176 31.823 0.134 0.000 0.666 56 V HN 0.275 nan 8.190 nan 0.000 0.456 57 L N -0.004 121.143 121.223 -0.127 0.000 2.353 57 L HA -0.130 4.210 4.340 -0.001 0.000 0.220 57 L C 2.494 179.243 176.870 -0.203 0.000 1.133 57 L CA 1.614 56.326 54.840 -0.214 0.000 0.798 57 L CB -0.523 41.473 42.059 -0.105 0.000 0.922 57 L HN 0.460 nan 8.230 nan 0.000 0.445 58 E N -0.223 119.901 120.200 -0.126 0.000 2.340 58 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 58 E C 2.029 178.578 176.600 -0.084 0.000 0.996 58 E CA 0.063 56.409 56.400 -0.089 0.000 0.869 58 E CB 0.295 29.968 29.700 -0.045 0.000 0.835 58 E HN 0.496 nan 8.360 nan 0.000 0.493 59 Q N 0.293 120.042 119.800 -0.084 0.000 2.224 59 Q HA -0.114 4.226 4.340 -0.001 0.000 0.203 59 Q C 2.122 178.077 176.000 -0.074 0.000 0.970 59 Q CA 0.795 56.584 55.803 -0.023 0.000 0.865 59 Q CB 0.095 28.881 28.738 0.080 0.000 0.922 59 Q HN 0.382 nan 8.270 nan 0.000 0.445 60 I N 0.613 120.982 120.570 -0.336 0.000 2.091 60 I HA -0.342 3.827 4.170 -0.001 0.000 0.239 60 I C 2.439 178.437 176.117 -0.200 0.000 1.061 60 I CA 1.586 62.565 61.300 -0.534 0.000 1.317 60 I CB -0.431 37.075 38.000 -0.823 0.000 1.031 60 I HN 0.299 nan 8.210 nan 0.000 0.401 61 E N 1.454 121.576 120.200 -0.130 0.000 2.085 61 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 61 E C 2.149 178.785 176.600 0.059 0.000 0.994 61 E CA 1.425 57.801 56.400 -0.039 0.000 0.801 61 E CB 0.085 29.782 29.700 -0.004 0.000 0.743 61 E HN 0.414 nan 8.360 nan 0.000 0.453 62 K N 0.007 120.446 120.400 0.065 0.000 2.097 62 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 62 K C 2.380 179.040 176.600 0.101 0.000 1.049 62 K CA 1.364 57.716 56.287 0.108 0.000 0.933 62 K CB -0.052 32.480 32.500 0.054 0.000 0.717 62 K HN 0.216 nan 8.250 nan 0.000 0.442 63 Q N 0.643 120.479 119.800 0.060 0.000 2.123 63 Q HA -0.068 4.272 4.340 -0.001 0.000 0.199 63 Q C 2.243 178.275 176.000 0.053 0.000 0.966 63 Q CA 0.927 56.766 55.803 0.059 0.000 0.845 63 Q CB -0.072 28.709 28.738 0.071 0.000 0.907 63 Q HN 0.330 nan 8.270 nan 0.000 0.439 64 L N 0.156 121.391 121.223 0.021 0.000 2.042 64 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 64 L C 2.363 179.213 176.870 -0.034 0.000 1.076 64 L CA 1.049 55.881 54.840 -0.014 0.000 0.749 64 L CB -0.541 41.475 42.059 -0.071 0.000 0.893 64 L HN 0.335 nan 8.230 nan 0.000 0.432 65 H N 0.397 119.480 119.070 0.022 0.000 2.489 65 H HA -0.121 4.435 4.556 -0.001 0.000 0.293 65 H C 2.047 177.385 175.328 0.017 0.000 1.066 65 H CA 1.083 57.141 56.048 0.017 0.000 1.305 65 H CB 0.123 29.890 29.762 0.009 0.000 1.386 65 H HN 0.384 nan 8.280 nan 0.000 0.551 66 K N 0.371 120.846 120.400 0.125 0.000 2.288 66 K HA 0.049 4.369 4.320 -0.001 0.000 0.201 66 K C 0.623 177.258 176.600 0.058 0.000 1.048 66 K CA 0.099 56.432 56.287 0.078 0.000 0.956 66 K CB 0.293 32.827 32.500 0.056 0.000 0.746 66 K HN 0.112 nan 8.250 nan 0.000 0.461 67 L N 2.100 123.355 121.223 0.052 0.000 2.410 67 L HA -0.017 4.322 4.340 -0.001 0.000 0.273 67 L C 1.713 178.606 176.870 0.038 0.000 1.144 67 L CA -0.441 54.423 54.840 0.040 0.000 0.863 67 L CB 1.061 43.143 42.059 0.038 0.000 1.140 67 L HN 0.007 nan 8.230 nan 0.000 0.463 68 V N -0.986 118.948 119.914 0.032 0.000 2.759 68 V HA -0.145 3.975 4.120 -0.001 0.000 0.256 68 V C 1.218 177.328 176.094 0.027 0.000 1.080 68 V CA 1.427 63.745 62.300 0.030 0.000 1.101 68 V CB -0.361 31.476 31.823 0.023 0.000 0.698 68 V HN 0.786 nan 8.190 nan 0.000 0.477 69 D N 0.501 120.915 120.400 0.023 0.000 2.349 69 D HA 0.156 4.796 4.640 -0.001 0.000 0.215 69 D C 0.665 176.974 176.300 0.016 0.000 1.016 69 D CA 0.419 54.430 54.000 0.018 0.000 0.870 69 D CB 0.687 41.497 40.800 0.016 0.000 0.917 69 D HN 0.444 nan 8.370 nan 0.000 0.524 70 V N 2.574 122.498 119.914 0.018 0.000 2.406 70 V HA 0.029 4.148 4.120 -0.001 0.000 0.272 70 V C 1.228 177.334 176.094 0.020 0.000 1.043 70 V CA -0.235 62.067 62.300 0.003 0.000 0.915 70 V CB 1.970 33.779 31.823 -0.025 0.000 0.988 70 V HN -0.005 nan 8.190 nan 0.000 0.466 71 L N 4.144 125.376 121.223 0.016 0.000 2.221 71 L HA 0.341 4.681 4.340 -0.001 0.000 0.202 71 L C 0.951 177.855 176.870 0.056 0.000 1.074 71 L CA 1.138 55.999 54.840 0.036 0.000 0.795 71 L CB -0.352 41.722 42.059 0.024 0.000 0.960 71 L HN 0.575 nan 8.230 nan 0.000 0.458 72 R N -2.042 118.472 120.500 0.023 0.000 2.680 72 R HA 0.673 5.013 4.340 -0.001 0.000 0.269 72 R C -1.493 174.771 176.300 -0.060 0.000 1.026 72 R CA -0.327 55.797 56.100 0.039 0.000 0.889 72 R CB 2.590 32.913 30.300 0.039 0.000 1.241 72 R HN -0.277 nan 8.270 nan 0.000 0.463 73 V N 0.656 120.520 119.914 -0.083 0.000 2.760 73 V HA 0.731 4.850 4.120 -0.001 0.000 0.309 73 V C -1.082 175.003 176.094 -0.016 0.000 1.077 73 V CA -0.744 61.477 62.300 -0.131 0.000 0.910 73 V CB 2.062 33.674 31.823 -0.353 0.000 1.008 73 V HN 0.689 nan 8.190 nan 0.000 0.424 74 S N 2.561 118.248 115.700 -0.020 0.000 2.547 74 S HA 0.490 4.959 4.470 -0.001 0.000 0.281 74 S C -0.940 173.641 174.600 -0.032 0.000 1.118 74 S CA -0.576 57.620 58.200 -0.006 0.000 0.947 74 S CB 1.766 64.963 63.200 -0.004 0.000 1.053 74 S HN 0.893 nan 8.310 nan 0.000 0.482 75 E N 4.938 125.118 120.200 -0.034 0.000 2.052 75 E HA 0.258 4.608 4.350 -0.001 0.000 0.283 75 E C 0.839 177.377 176.600 -0.104 0.000 1.071 75 E CA -0.342 56.020 56.400 -0.063 0.000 0.851 75 E CB 0.380 30.050 29.700 -0.050 0.000 1.066 75 E HN 0.753 nan 8.360 nan 0.000 0.396 76 L N 3.424 124.545 121.223 -0.170 0.000 2.131 76 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 76 L C 2.065 178.688 176.870 -0.412 0.000 1.092 76 L CA 1.203 55.870 54.840 -0.290 0.000 0.759 76 L CB -0.212 41.616 42.059 -0.386 0.000 0.903 76 L HN 0.692 nan 8.230 nan 0.000 0.435 77 G N -0.194 108.395 108.800 -0.352 0.000 2.679 77 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.212 77 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.212 77 G C 1.347 176.215 174.900 -0.052 0.000 1.137 77 G CA 0.266 45.246 45.100 -0.200 0.000 0.787 77 G HN 0.618 nan 8.290 nan 0.000 0.534 78 Q N -0.424 119.344 119.800 -0.053 0.000 2.444 78 Q HA 0.395 4.735 4.340 -0.001 0.000 0.206 78 Q C 0.845 176.849 176.000 0.007 0.000 0.948 78 Q CA 0.437 56.232 55.803 -0.014 0.000 0.946 78 Q CB 0.377 29.105 28.738 -0.017 0.000 1.027 78 Q HN 0.250 nan 8.270 nan 0.000 0.513 79 G N 0.055 108.867 108.800 0.020 0.000 2.749 79 G HA2 0.596 4.555 3.960 -0.001 0.000 0.300 79 G HA3 0.596 4.555 3.960 -0.001 0.000 0.300 79 G C -1.605 173.357 174.900 0.103 0.000 1.352 79 G CA -0.713 44.415 45.100 0.046 0.000 0.789 79 G HN 0.250 nan 8.290 nan 0.000 0.509 80 A N 0.679 123.552 122.820 0.089 0.000 2.454 80 A HA 0.607 4.926 4.320 -0.001 0.000 0.260 80 A C 0.221 177.897 177.584 0.154 0.000 1.106 80 A CA 0.089 52.185 52.037 0.099 0.000 0.780 80 A CB -0.362 18.665 19.000 0.045 0.000 1.044 80 A HN 1.400 nan 8.150 nan 0.000 0.498 81 H N -0.225 118.847 119.070 0.002 0.000 2.990 81 H HA 0.697 5.252 4.556 -0.001 0.000 0.343 81 H C -1.443 173.886 175.328 0.001 0.000 1.270 81 H CA -0.521 55.528 56.048 0.002 0.000 1.118 81 H CB 1.012 30.776 29.762 0.002 0.000 1.861 81 H HN 0.891 nan 8.280 nan 0.000 0.544 82 V N -0.683 119.201 119.914 -0.050 0.000 2.680 82 V HA 0.668 4.788 4.120 -0.001 0.000 0.309 82 V C -0.667 175.421 176.094 -0.010 0.000 1.052 82 V CA -0.905 61.328 62.300 -0.112 0.000 0.908 82 V CB 1.669 33.468 31.823 -0.041 0.000 1.001 82 V HN 0.942 nan 8.190 nan 0.000 0.431 83 E N 4.033 124.207 120.200 -0.044 0.000 2.272 83 E HA 0.790 5.140 4.350 -0.001 0.000 0.269 83 E C -1.325 175.279 176.600 0.007 0.000 0.877 83 E CA -1.138 55.282 56.400 0.032 0.000 0.755 83 E CB 2.791 32.541 29.700 0.083 0.000 1.192 83 E HN 0.592 nan 8.360 nan 0.000 0.422 84 R N 1.474 121.983 120.500 0.015 0.000 2.808 84 R HA 0.532 4.872 4.340 -0.001 0.000 0.272 84 R C -0.719 175.586 176.300 0.007 0.000 0.995 84 R CA -0.768 55.336 56.100 0.006 0.000 0.917 84 R CB 2.205 32.505 30.300 -0.000 0.000 1.217 84 R HN 0.690 nan 8.270 nan 0.000 0.471 85 E N 0.665 120.867 120.200 0.003 0.000 2.393 85 E HA 0.496 4.845 4.350 -0.001 0.000 0.273 85 E C -0.951 175.643 176.600 -0.010 0.000 0.918 85 E CA -0.867 55.533 56.400 -0.001 0.000 0.773 85 E CB 3.337 33.040 29.700 0.004 0.000 1.275 85 E HN 0.343 nan 8.360 nan 0.000 0.451 86 I N 1.923 122.484 120.570 -0.015 0.000 2.646 86 I HA 0.515 4.685 4.170 -0.001 0.000 0.299 86 I C -1.250 174.851 176.117 -0.026 0.000 1.036 86 I CA -0.740 60.545 61.300 -0.025 0.000 1.074 86 I CB 1.448 39.432 38.000 -0.026 0.000 1.258 86 I HN 0.563 nan 8.210 nan 0.000 0.430 87 M N 7.764 127.340 119.600 -0.039 0.000 2.457 87 M HA 0.550 5.029 4.480 -0.001 0.000 0.300 87 M C -2.166 174.108 176.300 -0.044 0.000 1.141 87 M CA -0.649 54.632 55.300 -0.033 0.000 0.901 87 M CB 2.045 34.628 32.600 -0.029 0.000 1.687 87 M HN 0.471 nan 8.290 nan 0.000 0.449 88 L N 4.587 125.797 121.223 -0.022 0.000 2.322 88 L HA 0.809 5.148 4.340 -0.001 0.000 0.281 88 L C -1.040 175.835 176.870 0.008 0.000 1.014 88 L CA -0.995 53.835 54.840 -0.016 0.000 0.815 88 L CB 1.830 43.883 42.059 -0.010 0.000 1.247 88 L HN 0.546 nan 8.230 nan 0.000 0.421 89 V N 3.912 123.842 119.914 0.026 0.000 2.569 89 V HA 0.353 4.473 4.120 -0.001 0.000 0.301 89 V C -0.601 175.538 176.094 0.076 0.000 1.044 89 V CA -0.585 61.752 62.300 0.063 0.000 0.874 89 V CB 1.969 33.861 31.823 0.115 0.000 1.002 89 V HN 0.787 nan 8.190 nan 0.000 0.424 90 K N 6.833 127.268 120.400 0.058 0.000 2.258 90 K HA 0.662 4.982 4.320 -0.001 0.000 0.284 90 K C -1.158 175.476 176.600 0.057 0.000 1.051 90 K CA -0.412 55.911 56.287 0.059 0.000 0.923 90 K CB 0.861 33.383 32.500 0.037 0.000 1.046 90 K HN 0.741 nan 8.250 nan 0.000 0.474 91 I N 3.589 124.202 120.570 0.071 0.000 2.533 91 I HA 0.168 4.338 4.170 -0.001 0.000 0.290 91 I C -0.645 175.470 176.117 -0.003 0.000 1.056 91 I CA -0.849 60.479 61.300 0.047 0.000 1.057 91 I CB 2.152 40.207 38.000 0.093 0.000 1.240 91 I HN 0.598 nan 8.210 nan 0.000 0.423 92 Q N 4.979 124.761 119.800 -0.029 0.000 2.278 92 Q HA 0.807 5.147 4.340 -0.001 0.000 0.257 92 Q C -1.272 174.681 176.000 -0.078 0.000 0.928 92 Q CA -0.483 55.281 55.803 -0.064 0.000 0.932 92 Q CB 1.925 30.637 28.738 -0.044 0.000 1.221 92 Q HN 0.842 nan 8.270 nan 0.000 0.434 93 A N 2.662 125.405 122.820 -0.128 0.000 2.606 93 A HA 0.733 5.053 4.320 -0.001 0.000 0.293 93 A C -1.493 176.019 177.584 -0.121 0.000 1.082 93 A CA -0.531 51.439 52.037 -0.112 0.000 0.685 93 A CB 2.321 21.252 19.000 -0.115 0.000 1.284 93 A HN 0.564 nan 8.150 nan 0.000 0.408 94 S N -0.693 114.969 115.700 -0.064 0.000 2.546 94 S HA 0.716 5.186 4.470 -0.001 0.000 0.274 94 S C 0.588 175.189 174.600 0.001 0.000 1.121 94 S CA 1.029 59.204 58.200 -0.043 0.000 0.887 94 S CB 1.242 64.426 63.200 -0.025 0.000 1.094 94 S HN 2.790 nan 8.310 nan 0.000 0.474 95 G N 3.320 112.128 108.800 0.013 0.000 2.611 95 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.301 95 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.301 95 G C 0.627 175.587 174.900 0.099 0.000 1.233 95 G CA 1.164 46.299 45.100 0.059 0.000 0.993 95 G HN 1.228 nan 8.290 nan 0.000 0.553 96 Y N 2.346 122.648 120.300 0.003 0.000 2.139 96 Y HA -0.085 4.465 4.550 -0.001 0.000 0.282 96 Y C 2.910 178.818 175.900 0.014 0.000 1.179 96 Y CA 3.029 61.135 58.100 0.010 0.000 1.161 96 Y CB -0.865 37.598 38.460 0.005 0.000 0.970 96 Y HN 0.697 nan 8.280 nan 0.000 0.511 97 G N 0.374 109.186 108.800 0.020 0.000 2.442 97 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.219 97 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.219 97 G C 1.821 176.670 174.900 -0.085 0.000 1.141 97 G CA 0.785 45.836 45.100 -0.083 0.000 0.763 97 G HN 0.270 nan 8.290 nan 0.000 0.554 98 R N 0.707 121.182 120.500 -0.042 0.000 2.073 98 R HA -0.054 4.285 4.340 -0.001 0.000 0.234 98 R C 2.248 178.597 176.300 0.082 0.000 1.134 98 R CA 1.401 57.505 56.100 0.007 0.000 0.952 98 R CB -0.757 29.526 30.300 -0.028 0.000 0.850 98 R HN 0.285 nan 8.270 nan 0.000 0.433 99 D N 0.913 121.317 120.400 0.007 0.000 2.126 99 D HA -0.185 4.454 4.640 -0.001 0.000 0.190 99 D C 1.848 178.096 176.300 -0.086 0.000 1.001 99 D CA 1.214 55.199 54.000 -0.026 0.000 0.841 99 D CB -0.191 40.573 40.800 -0.061 0.000 0.949 99 D HN 0.234 nan 8.370 nan 0.000 0.446 100 E N 0.281 120.339 120.200 -0.236 0.000 2.077 100 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 100 E C 2.473 179.026 176.600 -0.078 0.000 0.989 100 E CA 0.414 56.671 56.400 -0.238 0.000 0.800 100 E CB -0.212 29.254 29.700 -0.389 0.000 0.746 100 E HN 0.171 nan 8.360 nan 0.000 0.452 101 V N 1.606 121.512 119.914 -0.013 0.000 2.295 101 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 101 V C 2.470 178.643 176.094 0.132 0.000 1.049 101 V CA 1.978 64.335 62.300 0.094 0.000 1.024 101 V CB -0.485 31.461 31.823 0.205 0.000 0.648 101 V HN 0.143 nan 8.190 nan 0.000 0.447 102 K N 0.521 120.992 120.400 0.118 0.000 2.032 102 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 102 K C 2.286 178.910 176.600 0.039 0.000 1.048 102 K CA 1.641 57.940 56.287 0.021 0.000 0.927 102 K CB -0.364 32.152 32.500 0.026 0.000 0.712 102 K HN 0.292 nan 8.250 nan 0.000 0.441 103 R N 0.034 120.560 120.500 0.043 0.000 2.083 103 R HA -0.091 4.249 4.340 -0.001 0.000 0.237 103 R C 1.912 178.282 176.300 0.116 0.000 1.137 103 R CA 1.750 57.882 56.100 0.052 0.000 0.951 103 R CB -0.462 29.852 30.300 0.023 0.000 0.851 103 R HN 0.285 nan 8.270 nan 0.000 0.434 104 N N -0.477 118.318 118.700 0.159 0.000 2.270 104 N HA -0.077 4.662 4.740 -0.001 0.000 0.181 104 N C 1.595 177.405 175.510 0.500 0.000 1.016 104 N CA 1.323 54.570 53.050 0.328 0.000 0.870 104 N CB -0.405 38.202 38.487 0.199 0.000 0.979 104 N HN 0.140 nan 8.380 nan 0.000 0.431 105 T N 1.187 115.952 114.554 0.353 0.000 2.708 105 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 105 T C 1.604 176.372 174.700 0.113 0.000 1.037 105 T CA 1.171 63.380 62.100 0.182 0.000 1.146 105 T CB -0.192 68.695 68.868 0.033 0.000 0.865 105 T HN 0.373 nan 8.240 nan 0.000 0.435 106 E N 0.680 120.934 120.200 0.090 0.000 2.058 106 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 106 E C 2.202 178.846 176.600 0.073 0.000 0.997 106 E CA 1.096 57.528 56.400 0.053 0.000 0.801 106 E CB -0.361 29.357 29.700 0.031 0.000 0.746 106 E HN 0.463 nan 8.360 nan 0.000 0.450 107 I N 0.118 120.762 120.570 0.124 0.000 2.208 107 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 107 I C 1.779 177.890 176.117 -0.011 0.000 1.097 107 I CA 1.254 62.588 61.300 0.058 0.000 1.363 107 I CB -0.163 37.884 38.000 0.078 0.000 1.051 107 I HN 0.047 nan 8.210 nan 0.000 0.413 108 F N 0.645 120.618 119.950 0.039 0.000 2.811 108 F HA 0.136 4.663 4.527 -0.001 0.000 0.301 108 F C 0.904 176.666 175.800 -0.064 0.000 1.151 108 F CA 0.143 58.146 58.000 0.005 0.000 1.412 108 F CB -0.090 38.929 39.000 0.032 0.000 1.113 108 F HN -0.054 nan 8.300 nan 0.000 0.579 109 R N -0.018 120.526 120.500 0.073 0.000 3.422 109 R HA -0.165 4.174 4.340 -0.001 0.000 0.267 109 R C 0.607 176.888 176.300 -0.031 0.000 1.074 109 R CA 0.191 56.294 56.100 0.005 0.000 0.718 109 R CB -2.352 27.942 30.300 -0.011 0.000 1.157 109 R HN 0.423 nan 8.270 nan 0.000 0.440 110 G N 0.405 109.163 108.800 -0.069 0.000 2.532 110 G HA2 0.497 4.456 3.960 -0.001 0.000 0.291 110 G HA3 0.497 4.456 3.960 -0.001 0.000 0.291 110 G C -0.226 174.604 174.900 -0.117 0.000 1.349 110 G CA -0.389 44.620 45.100 -0.152 0.000 1.038 110 G HN 0.275 nan 8.290 nan 0.000 0.518 111 Q N -1.524 118.197 119.800 -0.132 0.000 2.377 111 Q HA 0.529 4.869 4.340 -0.001 0.000 0.279 111 Q C -1.529 174.398 176.000 -0.122 0.000 1.049 111 Q CA -0.884 54.853 55.803 -0.110 0.000 0.825 111 Q CB 1.961 30.651 28.738 -0.081 0.000 1.401 111 Q HN 0.412 nan 8.270 nan 0.000 0.404 112 I N 3.299 123.786 120.570 -0.138 0.000 2.325 112 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 112 I C 0.878 176.944 176.117 -0.084 0.000 1.019 112 I CA -0.423 60.789 61.300 -0.147 0.000 1.302 112 I CB 0.926 38.749 38.000 -0.294 0.000 1.401 112 I HN 0.735 nan 8.210 nan 0.000 0.485 113 I N 0.959 121.501 120.570 -0.046 0.000 4.082 113 I HA 0.482 4.651 4.170 -0.001 0.000 0.337 113 I C -0.346 175.772 176.117 0.002 0.000 1.352 113 I CA 0.089 61.375 61.300 -0.024 0.000 1.097 113 I CB 0.467 38.452 38.000 -0.024 0.000 1.048 113 I HN 0.427 nan 8.210 nan 0.000 0.393 114 D N 0.426 120.841 120.400 0.025 0.000 2.803 114 D HA 0.583 5.223 4.640 -0.001 0.000 0.218 114 D C -1.472 174.894 176.300 0.110 0.000 1.245 114 D CA -0.215 53.815 54.000 0.051 0.000 0.821 114 D CB 2.895 43.722 40.800 0.045 0.000 1.626 114 D HN -0.058 nan 8.370 nan 0.000 0.487 115 V N 2.147 122.131 119.914 0.116 0.000 2.655 115 V HA 0.688 4.808 4.120 -0.001 0.000 0.301 115 V C 0.119 176.274 176.094 0.102 0.000 1.082 115 V CA -0.657 61.755 62.300 0.188 0.000 0.899 115 V CB 1.429 33.372 31.823 0.199 0.000 1.014 115 V HN 0.775 nan 8.190 nan 0.000 0.429 116 T N 1.639 116.231 114.554 0.064 0.000 2.910 116 T HA 0.619 4.968 4.350 -0.001 0.000 0.287 116 T C -2.236 172.452 174.700 -0.021 0.000 1.050 116 T CA -2.115 59.996 62.100 0.018 0.000 1.011 116 T CB 2.345 71.214 68.868 0.003 0.000 1.195 116 T HN 0.348 nan 8.240 nan 0.000 0.540 117 P HA 0.006 nan 4.420 nan 0.000 0.223 117 P C 1.173 178.414 177.300 -0.097 0.000 1.144 117 P CA 0.986 64.058 63.100 -0.046 0.000 0.783 117 P CB -0.004 31.680 31.700 -0.026 0.000 0.771 118 S N -3.124 112.515 115.700 -0.103 0.000 2.578 118 S HA 0.235 4.705 4.470 -0.001 0.000 0.228 118 S C 0.361 174.854 174.600 -0.178 0.000 1.022 118 S CA -0.303 57.819 58.200 -0.129 0.000 0.967 118 S CB -0.199 62.956 63.200 -0.075 0.000 0.914 118 S HN -0.030 nan 8.310 nan 0.000 0.515 119 L N 1.769 122.890 121.223 -0.169 0.000 2.381 119 L HA 0.623 4.963 4.340 -0.001 0.000 0.268 119 L C -1.539 175.281 176.870 -0.083 0.000 0.997 119 L CA -0.977 53.791 54.840 -0.119 0.000 0.818 119 L CB 1.849 43.892 42.059 -0.027 0.000 1.310 119 L HN 0.119 nan 8.230 nan 0.000 0.416 120 Y N 0.135 120.442 120.300 0.011 0.000 2.446 120 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 120 Y C 0.145 176.055 175.900 0.017 0.000 0.984 120 Y CA -1.385 56.724 58.100 0.014 0.000 1.058 120 Y CB 2.488 40.962 38.460 0.024 0.000 1.220 120 Y HN 0.352 nan 8.280 nan 0.000 0.455 121 T N 3.369 118.032 114.554 0.182 0.000 2.756 121 T HA 0.498 4.848 4.350 -0.001 0.000 0.290 121 T C -0.541 174.186 174.700 0.045 0.000 0.985 121 T CA -0.509 61.646 62.100 0.092 0.000 0.955 121 T CB 0.430 69.331 68.868 0.054 0.000 0.930 121 T HN 0.256 nan 8.240 nan 0.000 0.451 122 V N 4.235 124.170 119.914 0.034 0.000 2.472 122 V HA 0.424 4.544 4.120 -0.001 0.000 0.290 122 V C 0.175 176.216 176.094 -0.087 0.000 1.037 122 V CA -0.804 61.469 62.300 -0.045 0.000 0.908 122 V CB 1.649 33.446 31.823 -0.043 0.000 0.985 122 V HN 0.796 nan 8.190 nan 0.000 0.454 123 Q N 3.922 123.652 119.800 -0.117 0.000 2.307 123 Q HA 0.665 5.004 4.340 -0.001 0.000 0.262 123 Q C -1.712 174.184 176.000 -0.174 0.000 0.961 123 Q CA -0.667 55.067 55.803 -0.115 0.000 0.882 123 Q CB 1.764 30.455 28.738 -0.079 0.000 1.264 123 Q HN 0.634 nan 8.270 nan 0.000 0.446 124 L N 3.396 124.509 121.223 -0.183 0.000 2.436 124 L HA 0.844 5.184 4.340 -0.001 0.000 0.268 124 L C -1.816 174.985 176.870 -0.114 0.000 0.974 124 L CA -0.240 54.474 54.840 -0.209 0.000 0.826 124 L CB 2.044 43.870 42.059 -0.388 0.000 1.291 124 L HN 0.705 nan 8.230 nan 0.000 0.406 125 A N 2.773 125.547 122.820 -0.077 0.000 2.355 125 A HA 1.044 5.364 4.320 -0.001 0.000 0.324 125 A C -0.076 177.498 177.584 -0.017 0.000 1.117 125 A CA 0.162 52.175 52.037 -0.041 0.000 0.785 125 A CB 1.431 20.410 19.000 -0.034 0.000 1.254 125 A HN 1.455 nan 8.150 nan 0.000 0.453 126 G N -0.524 108.274 108.800 -0.003 0.000 2.327 126 G HA2 0.555 4.514 3.960 -0.001 0.000 0.291 126 G HA3 0.555 4.514 3.960 -0.001 0.000 0.291 126 G C -0.181 174.729 174.900 0.017 0.000 1.290 126 G CA 0.184 45.293 45.100 0.015 0.000 0.857 126 G HN 1.659 nan 8.290 nan 0.000 0.520 127 T N -1.123 113.444 114.554 0.022 0.000 2.802 127 T HA 0.425 4.774 4.350 -0.001 0.000 0.305 127 T C 1.678 176.400 174.700 0.036 0.000 1.053 127 T CA 0.924 63.036 62.100 0.021 0.000 1.058 127 T CB 1.106 69.983 68.868 0.015 0.000 0.988 127 T HN 0.857 nan 8.240 nan 0.000 0.539 128 S N 1.669 117.389 115.700 0.033 0.000 2.370 128 S HA -0.040 4.430 4.470 -0.001 0.000 0.226 128 S C 2.396 177.027 174.600 0.051 0.000 1.033 128 S CA 1.264 59.486 58.200 0.037 0.000 1.011 128 S CB -1.110 62.110 63.200 0.033 0.000 0.852 128 S HN 0.971 nan 8.310 nan 0.000 0.457 129 G N 1.682 110.515 108.800 0.055 0.000 2.422 129 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 129 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 129 G C 1.412 176.380 174.900 0.114 0.000 1.146 129 G CA 1.247 46.389 45.100 0.070 0.000 0.769 129 G HN 0.416 nan 8.290 nan 0.000 0.547 130 K N 0.005 120.480 120.400 0.125 0.000 2.032 130 K HA -0.013 4.307 4.320 -0.001 0.000 0.209 130 K C 2.356 179.096 176.600 0.234 0.000 1.048 130 K CA 0.898 57.318 56.287 0.221 0.000 0.927 130 K CB -0.589 32.016 32.500 0.175 0.000 0.712 130 K HN 0.212 nan 8.250 nan 0.000 0.441 131 L N 1.254 122.550 121.223 0.120 0.000 2.046 131 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 131 L C 1.813 178.730 176.870 0.079 0.000 1.077 131 L CA 1.795 56.680 54.840 0.074 0.000 0.747 131 L CB -0.804 41.277 42.059 0.036 0.000 0.896 131 L HN 0.234 nan 8.230 nan 0.000 0.432 132 D N -0.376 120.068 120.400 0.073 0.000 2.123 132 D HA -0.171 4.469 4.640 -0.001 0.000 0.196 132 D C 2.243 178.574 176.300 0.051 0.000 0.992 132 D CA 1.534 55.566 54.000 0.053 0.000 0.833 132 D CB -0.175 40.655 40.800 0.050 0.000 0.954 132 D HN 0.321 nan 8.370 nan 0.000 0.455 133 A N 0.228 123.119 122.820 0.117 0.000 1.933 133 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 133 A C 2.088 179.670 177.584 -0.002 0.000 1.175 133 A CA 0.945 53.087 52.037 0.175 0.000 0.628 133 A CB -0.926 18.299 19.000 0.376 0.000 0.814 133 A HN 0.238 nan 8.150 nan 0.000 0.444 134 F N 0.743 120.389 119.950 -0.507 0.000 2.069 134 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 134 F C 1.944 177.482 175.800 -0.435 0.000 1.113 134 F CA 1.857 59.238 58.000 -1.032 0.000 1.214 134 F CB -0.442 37.978 39.000 -0.966 0.000 0.978 134 F HN 0.151 nan 8.300 nan 0.000 0.474 135 L N 0.034 121.104 121.223 -0.254 0.000 2.012 135 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 135 L C 2.801 179.530 176.870 -0.235 0.000 1.073 135 L CA 1.384 56.084 54.840 -0.233 0.000 0.748 135 L CB -1.357 40.666 42.059 -0.061 0.000 0.891 135 L HN 0.274 nan 8.230 nan 0.000 0.431 136 A N 0.045 122.776 122.820 -0.149 0.000 1.940 136 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 136 A C 2.503 180.016 177.584 -0.119 0.000 1.176 136 A CA 2.030 54.012 52.037 -0.092 0.000 0.631 136 A CB -0.690 18.295 19.000 -0.024 0.000 0.814 136 A HN 0.549 nan 8.150 nan 0.000 0.446 137 S N -0.139 115.449 115.700 -0.185 0.000 2.453 137 S HA -0.027 4.443 4.470 -0.001 0.000 0.231 137 S C 1.553 176.021 174.600 -0.220 0.000 1.005 137 S CA 1.187 59.295 58.200 -0.153 0.000 0.949 137 S CB -0.588 62.554 63.200 -0.095 0.000 0.774 137 S HN 0.932 nan 8.310 nan 0.000 0.510 138 I N -2.994 117.379 120.570 -0.329 0.000 4.456 138 I HA 0.486 4.655 4.170 -0.001 0.000 0.329 138 I C 2.116 178.124 176.117 -0.182 0.000 1.313 138 I CA -0.475 60.653 61.300 -0.288 0.000 1.205 138 I CB -0.072 37.672 38.000 -0.427 0.000 1.179 138 I HN 0.041 nan 8.210 nan 0.000 0.419 139 R N 1.918 122.319 120.500 -0.164 0.000 2.117 139 R HA -0.167 4.173 4.340 -0.001 0.000 0.243 139 R C 0.935 177.197 176.300 -0.063 0.000 1.143 139 R CA 2.314 58.353 56.100 -0.101 0.000 0.968 139 R CB -0.177 30.074 30.300 -0.081 0.000 0.863 139 R HN 0.422 nan 8.270 nan 0.000 0.444 140 D N -1.055 119.313 120.400 -0.054 0.000 2.363 140 D HA 0.045 4.685 4.640 -0.001 0.000 0.214 140 D C 0.637 176.933 176.300 -0.007 0.000 1.093 140 D CA 0.227 54.212 54.000 -0.024 0.000 0.837 140 D CB 1.056 41.849 40.800 -0.012 0.000 0.948 140 D HN 0.103 nan 8.370 nan 0.000 0.507 141 V N -0.135 119.765 119.914 -0.023 0.000 3.484 141 V HA 0.374 4.494 4.120 -0.001 0.000 0.252 141 V C 0.577 176.664 176.094 -0.013 0.000 1.282 141 V CA 0.448 62.749 62.300 0.002 0.000 1.104 141 V CB 1.020 32.828 31.823 -0.026 0.000 0.868 141 V HN 0.154 nan 8.190 nan 0.000 0.457 142 A N -0.212 122.583 122.820 -0.042 0.000 2.564 142 A HA 0.711 5.031 4.320 -0.001 0.000 0.288 142 A C -0.860 176.701 177.584 -0.039 0.000 1.164 142 A CA -0.632 51.381 52.037 -0.040 0.000 0.712 142 A CB 1.544 20.512 19.000 -0.053 0.000 1.303 142 A HN 0.062 nan 8.150 nan 0.000 0.418 143 K N 1.135 121.515 120.400 -0.032 0.000 2.240 143 K HA 0.583 4.902 4.320 -0.001 0.000 0.271 143 K C -1.318 175.269 176.600 -0.021 0.000 1.018 143 K CA -0.335 55.936 56.287 -0.026 0.000 0.874 143 K CB 0.466 32.953 32.500 -0.021 0.000 1.098 143 K HN 0.573 nan 8.250 nan 0.000 0.458 144 I N 6.050 126.607 120.570 -0.021 0.000 2.363 144 I HA -0.033 4.136 4.170 -0.001 0.000 0.292 144 I C 1.297 177.413 176.117 -0.003 0.000 1.075 144 I CA -0.300 60.995 61.300 -0.010 0.000 1.333 144 I CB 1.415 39.405 38.000 -0.016 0.000 1.415 144 I HN 0.585 nan 8.210 nan 0.000 0.502 145 V N 5.002 124.918 119.914 0.004 0.000 2.599 145 V HA 0.181 4.301 4.120 -0.001 0.000 0.245 145 V C 0.624 176.722 176.094 0.007 0.000 1.046 145 V CA 1.287 63.589 62.300 0.003 0.000 1.065 145 V CB 0.145 31.968 31.823 0.001 0.000 0.703 145 V HN 0.873 nan 8.190 nan 0.000 0.464 146 E N -1.081 119.127 120.200 0.013 0.000 2.380 146 E HA 0.541 4.891 4.350 -0.001 0.000 0.281 146 E C -2.054 174.557 176.600 0.018 0.000 0.999 146 E CA -0.567 55.841 56.400 0.012 0.000 0.800 146 E CB 2.587 32.294 29.700 0.011 0.000 1.228 146 E HN 0.082 nan 8.360 nan 0.000 0.436 147 V N 1.718 121.641 119.914 0.015 0.000 2.588 147 V HA 0.803 4.922 4.120 -0.001 0.000 0.304 147 V C -0.671 175.429 176.094 0.010 0.000 1.042 147 V CA -0.545 61.766 62.300 0.017 0.000 0.877 147 V CB 1.493 33.327 31.823 0.019 0.000 0.996 147 V HN 0.729 nan 8.190 nan 0.000 0.425 148 A N 5.409 128.234 122.820 0.008 0.000 2.319 148 A HA 0.888 5.208 4.320 -0.001 0.000 0.310 148 A C -0.411 177.173 177.584 -0.001 0.000 1.152 148 A CA -0.668 51.370 52.037 0.002 0.000 0.783 148 A CB 1.069 20.069 19.000 -0.000 0.000 1.184 148 A HN 0.789 nan 8.150 nan 0.000 0.474 149 R N 1.281 121.780 120.500 -0.002 0.000 2.628 149 R HA 0.391 4.730 4.340 -0.001 0.000 0.288 149 R C 1.040 177.336 176.300 -0.006 0.000 0.980 149 R CA 0.193 56.291 56.100 -0.003 0.000 0.891 149 R CB 2.042 32.343 30.300 0.002 0.000 1.188 149 R HN 0.902 nan 8.270 nan 0.000 0.450 150 S N 1.235 116.930 115.700 -0.008 0.000 2.436 150 S HA 0.101 4.570 4.470 -0.001 0.000 0.228 150 S C 0.933 175.527 174.600 -0.010 0.000 1.014 150 S CA 0.441 58.635 58.200 -0.010 0.000 0.950 150 S CB -0.087 63.107 63.200 -0.011 0.000 0.784 150 S HN 1.011 nan 8.310 nan 0.000 0.504 151 G N 0.360 109.156 108.800 -0.006 0.000 2.787 151 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.685 151 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.685 151 G C -0.466 174.432 174.900 -0.003 0.000 1.437 151 G CA -0.452 44.644 45.100 -0.006 0.000 0.872 151 G HN 1.161 nan 8.290 nan 0.000 0.566 152 V N 1.137 121.052 119.914 0.001 0.000 2.572 152 V HA 0.524 4.644 4.120 -0.001 0.000 0.291 152 V C 1.104 177.202 176.094 0.007 0.000 1.039 152 V CA 0.389 62.695 62.300 0.011 0.000 1.055 152 V CB 0.954 32.791 31.823 0.024 0.000 0.969 152 V HN 1.969 nan 8.190 nan 0.000 0.482 153 V N 4.873 124.795 119.914 0.013 0.000 2.513 153 V HA 1.055 5.175 4.120 -0.001 0.000 0.299 153 V C 0.170 176.283 176.094 0.033 0.000 1.035 153 V CA 0.192 62.501 62.300 0.014 0.000 0.889 153 V CB 1.158 32.985 31.823 0.006 0.000 0.988 153 V HN 1.146 nan 8.190 nan 0.000 0.440 154 G N 3.645 112.469 108.800 0.039 0.000 2.612 154 G HA2 0.757 4.717 3.960 -0.001 0.000 0.298 154 G HA3 0.757 4.717 3.960 -0.001 0.000 0.298 154 G C -1.606 173.330 174.900 0.059 0.000 1.336 154 G CA -0.898 44.248 45.100 0.075 0.000 0.953 154 G HN 0.886 nan 8.290 nan 0.000 0.482 155 L N 0.379 121.651 121.223 0.080 0.000 2.424 155 L HA 0.475 4.815 4.340 -0.001 0.000 0.258 155 L C 0.312 177.238 176.870 0.094 0.000 0.995 155 L CA -0.967 53.909 54.840 0.061 0.000 0.821 155 L CB 2.452 44.533 42.059 0.037 0.000 1.383 155 L HN 0.516 nan 8.230 nan 0.000 0.410 156 S N 0.633 116.376 115.700 0.070 0.000 2.579 156 S HA 0.351 4.821 4.470 -0.001 0.000 0.275 156 S C 0.019 174.654 174.600 0.060 0.000 1.345 156 S CA -0.536 57.712 58.200 0.082 0.000 1.031 156 S CB 0.639 63.868 63.200 0.048 0.000 0.892 156 S HN 0.405 nan 8.310 nan 0.000 0.529 157 R N 0.832 121.367 120.500 0.057 0.000 2.531 157 R HA 0.507 4.847 4.340 -0.001 0.000 0.273 157 R C 1.193 177.507 176.300 0.023 0.000 1.070 157 R CA 0.455 56.574 56.100 0.031 0.000 1.112 157 R CB 0.313 30.626 30.300 0.021 0.000 1.049 157 R HN 0.936 nan 8.270 nan 0.000 0.508 158 G N 1.912 110.720 108.800 0.015 0.000 2.552 158 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.265 158 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.265 158 G C 0.095 175.002 174.900 0.012 0.000 1.234 158 G CA 0.366 45.473 45.100 0.011 0.000 0.944 158 G HN 0.817 nan 8.290 nan 0.000 0.568 159 D N 0.724 121.130 120.400 0.011 0.000 2.319 159 D HA 0.081 4.721 4.640 -0.001 0.000 0.230 159 D C 0.847 177.154 176.300 0.012 0.000 1.094 159 D CA 0.587 54.593 54.000 0.010 0.000 0.856 159 D CB -0.010 40.795 40.800 0.008 0.000 0.915 159 D HN 0.652 nan 8.370 nan 0.000 0.517 160 K N 0.967 121.376 120.400 0.015 0.000 2.310 160 K HA 0.350 4.670 4.320 -0.001 0.000 0.290 160 K C -0.787 175.824 176.600 0.017 0.000 1.077 160 K CA -0.267 56.030 56.287 0.017 0.000 0.922 160 K CB 0.257 32.770 32.500 0.021 0.000 1.057 160 K HN 0.066 nan 8.250 nan 0.000 0.479 161 I N 4.907 125.486 120.570 0.015 0.000 2.499 161 I HA 0.214 4.383 4.170 -0.001 0.000 0.288 161 I C -0.459 175.667 176.117 0.014 0.000 1.048 161 I CA -0.750 60.558 61.300 0.014 0.000 1.062 161 I CB 2.056 40.062 38.000 0.012 0.000 1.238 161 I HN 0.582 nan 8.210 nan 0.000 0.426 162 M N 7.778 127.386 119.600 0.014 0.000 2.135 162 M HA 0.411 4.891 4.480 -0.001 0.000 0.345 162 M C -0.393 175.916 176.300 0.014 0.000 1.340 162 M CA -0.045 55.264 55.300 0.015 0.000 1.162 162 M CB -0.105 32.502 32.600 0.012 0.000 1.570 162 M HN 0.620 nan 8.290 nan 0.000 0.454 163 R N 0.000 120.510 120.500 0.016 0.000 2.786 163 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 163 R CA 0.000 56.108 56.100 0.014 0.000 0.921 163 R CB 0.000 30.307 30.300 0.012 0.000 0.687 163 R HN 0.000 nan 8.270 nan 0.000 0.535