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 1ms6_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.914 176.870 0.074 0.000 1.165 1 L CA 0.000 54.878 54.840 0.064 0.000 0.813 1 L CB 0.000 42.103 42.059 0.074 0.000 0.961 2 P HA 0.167 nan 4.420 nan 0.000 0.269 2 P C -0.173 177.203 177.300 0.126 0.000 1.209 2 P CA -0.306 62.824 63.100 0.050 0.000 0.776 2 P CB 0.703 32.389 31.700 -0.024 0.000 0.876 3 D N -0.541 119.891 120.400 0.052 0.000 2.219 3 D HA -0.024 4.616 4.640 -0.001 0.000 0.205 3 D C 0.032 176.385 176.300 0.089 0.000 0.970 3 D CA 1.301 55.340 54.000 0.065 0.000 0.851 3 D CB 0.157 40.950 40.800 -0.012 0.000 0.943 3 D HN 0.259 nan 8.370 nan 0.000 0.488 4 S N -0.964 114.677 115.700 -0.098 0.000 2.541 4 S HA 0.607 5.076 4.470 -0.001 0.000 0.271 4 S C -0.747 173.507 174.600 -0.577 0.000 1.133 4 S CA -0.818 57.168 58.200 -0.358 0.000 0.876 4 S CB 3.146 66.211 63.200 -0.226 0.000 1.105 4 S HN -0.179 nan 8.310 nan 0.000 0.470 5 V N 1.780 121.181 119.914 -0.854 0.000 2.888 5 V HA 0.632 4.751 4.120 -0.001 0.000 0.309 5 V C -1.572 174.272 176.094 -0.416 0.000 1.114 5 V CA -0.618 61.280 62.300 -0.669 0.000 0.940 5 V CB 2.259 33.606 31.823 -0.794 0.000 1.021 5 V HN 0.932 nan 8.190 nan 0.000 0.426 6 D N 2.085 122.281 120.400 -0.341 0.000 2.386 6 D HA 0.264 4.903 4.640 -0.001 0.000 0.247 6 D C 0.064 176.260 176.300 -0.172 0.000 1.336 6 D CA -0.449 53.460 54.000 -0.152 0.000 0.976 6 D CB 1.082 41.820 40.800 -0.104 0.000 1.257 6 D HN 0.479 nan 8.370 nan 0.000 0.570 7 W N 2.596 123.889 121.300 -0.012 0.000 2.468 7 W HA -0.011 4.649 4.660 -0.001 0.000 0.262 7 W C 2.114 178.640 176.519 0.011 0.000 1.241 7 W CA 0.234 57.583 57.345 0.006 0.000 1.232 7 W CB 0.138 29.620 29.460 0.036 0.000 1.124 7 W HN 0.320 nan 8.180 nan 0.000 0.597 8 R N 0.139 120.733 120.500 0.156 0.000 2.115 8 R HA -0.118 4.222 4.340 -0.001 0.000 0.230 8 R C 1.680 178.002 176.300 0.037 0.000 1.111 8 R CA 1.387 57.543 56.100 0.094 0.000 0.976 8 R CB -0.415 29.893 30.300 0.014 0.000 0.870 8 R HN 0.314 nan 8.270 nan 0.000 0.445 9 E N 0.737 120.924 120.200 -0.022 0.000 2.268 9 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 9 E C 1.029 177.603 176.600 -0.043 0.000 0.995 9 E CA 0.895 57.264 56.400 -0.052 0.000 0.836 9 E CB 0.156 29.794 29.700 -0.103 0.000 0.763 9 E HN 0.306 nan 8.360 nan 0.000 0.491 10 K N -0.369 120.015 120.400 -0.027 0.000 2.387 10 K HA 0.139 4.458 4.320 -0.001 0.000 0.198 10 K C 0.797 177.457 176.600 0.101 0.000 1.022 10 K CA 0.407 56.698 56.287 0.006 0.000 1.128 10 K CB 0.869 33.334 32.500 -0.057 0.000 0.853 10 K HN 0.148 nan 8.250 nan 0.000 0.523 11 G N 1.069 109.928 108.800 0.099 0.000 2.198 11 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 11 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 11 G C 0.518 175.501 174.900 0.138 0.000 1.025 11 G CA 0.256 45.417 45.100 0.103 0.000 0.769 11 G HN 0.448 nan 8.290 nan 0.000 0.507 12 C N 0.005 119.427 119.300 0.204 0.000 2.884 12 C HA 0.569 5.028 4.460 -0.001 0.000 0.287 12 C C 0.894 175.977 174.990 0.155 0.000 1.310 12 C CA -0.228 58.907 59.018 0.194 0.000 1.725 12 C CB -0.584 27.334 27.740 0.296 0.000 2.060 12 C HN 0.406 nan 8.230 nan 0.000 0.618 13 V N 1.595 121.606 119.914 0.162 0.000 2.577 13 V HA 0.445 4.564 4.120 -0.001 0.000 0.303 13 V C 0.495 176.674 176.094 0.142 0.000 1.042 13 V CA -0.260 62.136 62.300 0.161 0.000 0.872 13 V CB 1.899 33.856 31.823 0.223 0.000 0.998 13 V HN 0.455 nan 8.190 nan 0.000 0.423 14 T N 0.952 115.578 114.554 0.120 0.000 2.788 14 T HA 0.384 4.734 4.350 -0.001 0.000 0.280 14 T C 0.228 175.001 174.700 0.121 0.000 0.984 14 T CA -0.593 61.571 62.100 0.106 0.000 0.972 14 T CB 0.850 69.769 68.868 0.084 0.000 1.039 14 T HN 0.844 nan 8.240 nan 0.000 0.530 15 E N 0.476 120.739 120.200 0.105 0.000 2.436 15 E HA 0.074 4.424 4.350 -0.001 0.000 0.262 15 E C -0.502 176.150 176.600 0.086 0.000 1.063 15 E CA -0.573 55.895 56.400 0.113 0.000 0.944 15 E CB 0.352 30.112 29.700 0.100 0.000 0.950 15 E HN 0.415 nan 8.360 nan 0.000 0.444 16 V N 3.072 123.038 119.914 0.086 0.000 2.655 16 V HA 0.016 4.135 4.120 -0.001 0.000 0.300 16 V C 0.690 176.767 176.094 -0.030 0.000 1.044 16 V CA 0.099 62.392 62.300 -0.013 0.000 1.095 16 V CB 0.707 32.523 31.823 -0.012 0.000 0.952 16 V HN 0.570 nan 8.190 nan 0.000 0.485 17 K N 3.381 123.680 120.400 -0.169 0.000 2.139 17 K HA 0.421 4.740 4.320 -0.001 0.000 0.243 17 K C -0.893 175.505 176.600 -0.336 0.000 0.983 17 K CA -0.716 55.409 56.287 -0.271 0.000 0.890 17 K CB 1.510 33.713 32.500 -0.496 0.000 1.090 17 K HN 0.602 nan 8.250 nan 0.000 0.445 18 Y N 2.177 122.225 120.300 -0.419 0.000 2.388 18 Y HA 0.074 4.623 4.550 -0.001 0.000 0.328 18 Y C 1.288 177.010 175.900 -0.296 0.000 0.963 18 Y CA -0.303 57.620 58.100 -0.296 0.000 1.240 18 Y CB 0.979 39.350 38.460 -0.148 0.000 1.118 18 Y HN 0.599 nan 8.280 nan 0.000 0.484 19 Q N 4.354 123.749 119.800 -0.675 0.000 2.297 19 Q HA 0.257 4.597 4.340 -0.001 0.000 0.204 19 Q C 1.175 177.086 176.000 -0.147 0.000 0.962 19 Q CA 0.728 56.340 55.803 -0.318 0.000 0.879 19 Q CB 0.165 28.813 28.738 -0.150 0.000 0.947 19 Q HN 0.926 nan 8.270 nan 0.000 0.462 20 G N 1.662 109.958 108.800 -0.839 0.000 2.547 20 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.271 20 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.271 20 G C 0.536 175.259 174.900 -0.296 0.000 1.209 20 G CA 0.757 45.490 45.100 -0.611 0.000 0.959 20 G HN 0.753 nan 8.290 nan 0.000 0.563 21 S N -1.335 114.291 115.700 -0.123 0.000 2.650 21 S HA 0.318 4.787 4.470 -0.001 0.000 0.219 21 S C 1.050 175.626 174.600 -0.040 0.000 0.960 21 S CA 0.966 59.112 58.200 -0.089 0.000 0.925 21 S CB -0.358 62.810 63.200 -0.053 0.000 0.775 21 S HN 1.660 nan 8.310 nan 0.000 0.525 22 c N 2.695 121.298 118.600 0.006 0.000 2.307 22 c HA 0.755 5.324 4.570 -0.001 0.000 0.340 22 c C 1.331 175.487 174.090 0.111 0.000 1.275 22 c CA -0.601 55.767 56.329 0.066 0.000 1.811 22 c CB -0.528 42.041 42.510 0.099 0.000 2.372 22 c HN 0.564 nan 8.230 nan 0.000 0.531 23 G N 4.765 113.632 108.800 0.111 0.000 3.197 23 G HA2 0.423 4.383 3.960 -0.001 0.000 0.257 23 G HA3 0.423 4.383 3.960 -0.001 0.000 0.257 23 G C 0.715 175.756 174.900 0.235 0.000 0.835 23 G CA 0.417 45.612 45.100 0.157 0.000 2.001 23 G HN 1.310 nan 8.290 nan 0.000 0.625 24 A N 0.279 123.194 122.820 0.159 0.000 2.507 24 A HA 0.230 4.550 4.320 -0.001 0.000 0.270 24 A C 2.188 179.647 177.584 -0.209 0.000 1.318 24 A CA 0.489 52.438 52.037 -0.147 0.000 0.924 24 A CB -0.849 18.074 19.000 -0.128 0.000 1.061 24 A HN 0.944 nan 8.150 nan 0.000 0.516 25 C N -0.968 118.386 119.300 0.090 0.000 2.401 25 C HA -0.189 4.270 4.460 -0.001 0.000 0.276 25 C C 2.513 177.458 174.990 -0.075 0.000 1.233 25 C CA 1.005 60.072 59.018 0.082 0.000 1.753 25 C CB -1.911 25.921 27.740 0.153 0.000 2.029 25 C HN 0.866 nan 8.230 nan 0.000 0.478 26 W N 2.568 123.804 121.300 -0.107 0.000 2.342 26 W HA 0.011 4.671 4.660 -0.001 0.000 0.297 26 W C 2.240 178.627 176.519 -0.219 0.000 1.213 26 W CA 1.457 58.691 57.345 -0.185 0.000 1.251 26 W CB -1.572 27.753 29.460 -0.225 0.000 1.136 26 W HN 0.489 nan 8.180 nan 0.000 0.526 27 A N 0.832 122.870 122.820 -1.303 0.000 1.898 27 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 27 A C 1.940 179.075 177.584 -0.749 0.000 1.181 27 A CA 1.401 52.683 52.037 -1.258 0.000 0.620 27 A CB -1.423 16.568 19.000 -1.681 0.000 0.819 27 A HN 0.236 nan 8.150 nan 0.000 0.442 28 F N 0.014 119.664 119.950 -0.500 0.000 2.171 28 F HA -0.149 4.378 4.527 -0.001 0.000 0.300 28 F C 2.990 178.646 175.800 -0.239 0.000 1.090 28 F CA 1.501 59.293 58.000 -0.346 0.000 1.293 28 F CB -0.207 38.589 39.000 -0.341 0.000 1.013 28 F HN 0.284 nan 8.300 nan 0.000 0.486 29 S N 0.017 115.676 115.700 -0.068 0.000 2.368 29 S HA -0.202 4.268 4.470 -0.001 0.000 0.225 29 S C 2.264 176.850 174.600 -0.023 0.000 1.030 29 S CA 1.225 59.390 58.200 -0.057 0.000 0.999 29 S CB -0.513 62.635 63.200 -0.086 0.000 0.844 29 S HN 0.300 nan 8.310 nan 0.000 0.459 30 A N 1.276 124.026 122.820 -0.116 0.000 1.873 30 A HA -0.004 4.316 4.320 -0.001 0.000 0.215 30 A C 2.454 180.106 177.584 0.113 0.000 1.186 30 A CA 1.924 53.911 52.037 -0.082 0.000 0.616 30 A CB -1.229 17.529 19.000 -0.403 0.000 0.823 30 A HN 0.930 nan 8.150 nan 0.000 0.442 31 V N -1.641 118.249 119.914 -0.039 0.000 2.427 31 V HA -0.029 4.090 4.120 -0.001 0.000 0.248 31 V C 2.388 178.507 176.094 0.042 0.000 1.051 31 V CA 1.879 64.175 62.300 -0.006 0.000 1.048 31 V CB -1.883 29.876 31.823 -0.106 0.000 0.666 31 V HN 0.406 nan 8.190 nan 0.000 0.456 32 G N 0.317 109.141 108.800 0.040 0.000 2.446 32 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 32 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 32 G C 1.745 176.674 174.900 0.050 0.000 1.168 32 G CA 1.525 46.655 45.100 0.050 0.000 0.771 32 G HN 0.882 nan 8.290 nan 0.000 0.551 33 A N 0.213 123.089 122.820 0.092 0.000 1.902 33 A HA 0.085 4.404 4.320 -0.001 0.000 0.217 33 A C 2.355 179.944 177.584 0.008 0.000 1.181 33 A CA 1.668 53.743 52.037 0.065 0.000 0.623 33 A CB -0.448 18.668 19.000 0.193 0.000 0.818 33 A HN 0.418 nan 8.150 nan 0.000 0.443 34 L N 0.133 121.396 121.223 0.067 0.000 2.141 34 L HA -0.095 4.245 4.340 -0.001 0.000 0.209 34 L C 2.091 178.964 176.870 0.004 0.000 1.094 34 L CA 2.120 56.969 54.840 0.014 0.000 0.763 34 L CB -0.667 41.435 42.059 0.072 0.000 0.908 34 L HN 0.517 nan 8.230 nan 0.000 0.437 35 E N -0.558 119.654 120.200 0.020 0.000 2.118 35 E HA -0.248 4.101 4.350 -0.001 0.000 0.195 35 E C 2.188 178.790 176.600 0.003 0.000 0.992 35 E CA 1.273 57.687 56.400 0.022 0.000 0.804 35 E CB -0.283 29.439 29.700 0.037 0.000 0.741 35 E HN 0.651 nan 8.360 nan 0.000 0.458 36 A N 0.977 123.775 122.820 -0.037 0.000 1.898 36 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 36 A C 2.087 179.615 177.584 -0.093 0.000 1.181 36 A CA 1.090 53.074 52.037 -0.087 0.000 0.620 36 A CB -0.235 18.619 19.000 -0.244 0.000 0.819 36 A HN 0.097 nan 8.150 nan 0.000 0.442 37 Q N -0.805 118.937 119.800 -0.096 0.000 2.119 37 Q HA -0.133 4.207 4.340 -0.001 0.000 0.201 37 Q C 2.079 178.066 176.000 -0.022 0.000 0.972 37 Q CA 1.311 57.072 55.803 -0.069 0.000 0.847 37 Q CB -0.679 28.018 28.738 -0.068 0.000 0.903 37 Q HN 0.595 nan 8.270 nan 0.000 0.433 38 L N 1.367 122.586 121.223 -0.007 0.000 2.046 38 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 38 L C 2.280 179.165 176.870 0.025 0.000 1.077 38 L CA 1.939 56.788 54.840 0.014 0.000 0.747 38 L CB -0.505 41.569 42.059 0.024 0.000 0.896 38 L HN 0.007 nan 8.230 nan 0.000 0.432 39 K N -0.235 120.183 120.400 0.029 0.000 2.057 39 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 39 K C 1.984 178.616 176.600 0.053 0.000 1.049 39 K CA 1.844 58.160 56.287 0.048 0.000 0.931 39 K CB -0.604 31.935 32.500 0.065 0.000 0.714 39 K HN 0.441 nan 8.250 nan 0.000 0.440 40 L N 0.378 121.630 121.223 0.047 0.000 2.131 40 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 40 L C 2.579 179.476 176.870 0.045 0.000 1.092 40 L CA 1.631 56.507 54.840 0.060 0.000 0.759 40 L CB -0.368 41.719 42.059 0.047 0.000 0.903 40 L HN 0.276 nan 8.230 nan 0.000 0.435 41 K N -0.216 120.202 120.400 0.031 0.000 2.098 41 K HA -0.095 4.225 4.320 -0.001 0.000 0.203 41 K C 1.891 178.510 176.600 0.030 0.000 1.051 41 K CA 1.596 57.900 56.287 0.028 0.000 0.957 41 K CB 0.169 32.681 32.500 0.020 0.000 0.738 41 K HN 0.295 nan 8.250 nan 0.000 0.447 42 T N -4.345 110.228 114.554 0.033 0.000 2.985 42 T HA 0.274 4.624 4.350 -0.001 0.000 0.254 42 T C 1.281 176.002 174.700 0.036 0.000 1.021 42 T CA 0.390 62.510 62.100 0.033 0.000 0.957 42 T CB 0.749 69.637 68.868 0.033 0.000 1.047 42 T HN 0.358 nan 8.240 nan 0.000 0.511 43 G N 1.003 109.828 108.800 0.041 0.000 2.176 43 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.253 43 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.253 43 G C -0.105 174.821 174.900 0.044 0.000 0.979 43 G CA 0.188 45.314 45.100 0.043 0.000 0.641 43 G HN 0.690 nan 8.290 nan 0.000 0.530 44 K N -0.393 120.033 120.400 0.043 0.000 2.221 44 K HA 0.757 5.076 4.320 -0.001 0.000 0.258 44 K C -0.499 176.130 176.600 0.048 0.000 0.944 44 K CA -0.832 55.481 56.287 0.044 0.000 0.823 44 K CB 1.728 34.252 32.500 0.041 0.000 1.113 44 K HN 0.184 nan 8.250 nan 0.000 0.431 45 L N 4.374 125.628 121.223 0.051 0.000 2.264 45 L HA 0.561 4.901 4.340 -0.001 0.000 0.287 45 L C -1.272 175.630 176.870 0.053 0.000 1.039 45 L CA -0.479 54.395 54.840 0.056 0.000 0.829 45 L CB 1.125 43.222 42.059 0.063 0.000 1.211 45 L HN 0.391 nan 8.230 nan 0.000 0.427 46 V N 4.505 124.450 119.914 0.052 0.000 2.686 46 V HA 0.590 4.709 4.120 -0.001 0.000 0.306 46 V C -0.209 175.916 176.094 0.052 0.000 1.065 46 V CA -0.293 62.038 62.300 0.051 0.000 0.894 46 V CB 2.431 34.284 31.823 0.050 0.000 1.004 46 V HN 0.801 nan 8.190 nan 0.000 0.424 47 S N 6.897 122.629 115.700 0.053 0.000 2.549 47 S HA 0.527 4.996 4.470 -0.001 0.000 0.283 47 S C -0.161 174.464 174.600 0.042 0.000 1.320 47 S CA -0.197 58.034 58.200 0.052 0.000 1.058 47 S CB 0.392 63.629 63.200 0.062 0.000 0.882 47 S HN 0.633 nan 8.310 nan 0.000 0.498 48 L N 1.798 123.037 121.223 0.026 0.000 2.352 48 L HA 0.434 4.773 4.340 -0.001 0.000 0.269 48 L C 0.773 177.617 176.870 -0.043 0.000 1.034 48 L CA -0.670 54.176 54.840 0.011 0.000 0.806 48 L CB 1.243 43.310 42.059 0.015 0.000 1.244 48 L HN 0.510 nan 8.230 nan 0.000 0.447 49 S N 0.726 116.391 115.700 -0.058 0.000 2.503 49 S HA 0.212 4.681 4.470 -0.001 0.000 0.317 49 S C 0.999 175.408 174.600 -0.318 0.000 1.162 49 S CA -0.099 58.007 58.200 -0.157 0.000 1.124 49 S CB 0.565 63.662 63.200 -0.171 0.000 1.207 49 S HN 0.680 nan 8.310 nan 0.000 0.538 50 A N 4.484 127.042 122.820 -0.436 0.000 1.969 50 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 50 A C 2.067 179.297 177.584 -0.589 0.000 1.169 50 A CA 1.506 53.090 52.037 -0.756 0.000 0.635 50 A CB -0.629 17.395 19.000 -1.627 0.000 0.810 50 A HN 0.753 nan 8.150 nan 0.000 0.445 51 Q N 0.580 120.155 119.800 -0.374 0.000 2.084 51 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 51 Q C 1.807 177.434 176.000 -0.621 0.000 0.978 51 Q CA 2.164 57.767 55.803 -0.333 0.000 0.844 51 Q CB -0.654 27.972 28.738 -0.188 0.000 0.898 51 Q HN 0.821 nan 8.270 nan 0.000 0.426 52 N N -1.216 116.912 118.700 -0.954 0.000 2.094 52 N HA -0.181 4.558 4.740 -0.001 0.000 0.191 52 N C 1.559 176.824 175.510 -0.407 0.000 1.023 52 N CA 1.226 53.784 53.050 -0.819 0.000 0.857 52 N CB -0.071 38.145 38.487 -0.452 0.000 1.013 52 N HN 0.282 nan 8.380 nan 0.000 0.426 53 L N 0.013 120.985 121.223 -0.418 0.000 2.044 53 L HA -0.103 4.236 4.340 -0.001 0.000 0.205 53 L C 2.381 179.087 176.870 -0.272 0.000 1.075 53 L CA 0.600 55.195 54.840 -0.408 0.000 0.747 53 L CB -0.480 41.286 42.059 -0.487 0.000 0.903 53 L HN 0.089 nan 8.230 nan 0.000 0.435 54 V N 0.220 119.937 119.914 -0.328 0.000 2.332 54 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 54 V C 1.992 178.082 176.094 -0.007 0.000 1.055 54 V CA 2.076 64.324 62.300 -0.088 0.000 1.038 54 V CB -0.482 31.262 31.823 -0.130 0.000 0.651 54 V HN 0.470 nan 8.190 nan 0.000 0.450 55 D N -1.411 118.946 120.400 -0.072 0.000 2.249 55 D HA -0.042 4.597 4.640 -0.001 0.000 0.205 55 D C 1.851 178.140 176.300 -0.020 0.000 0.962 55 D CA 1.306 55.309 54.000 0.004 0.000 0.860 55 D CB -0.055 40.813 40.800 0.114 0.000 0.955 55 D HN 0.515 nan 8.370 nan 0.000 0.505 56 c N -0.683 117.821 118.600 -0.160 0.000 2.800 56 c HA 0.210 4.779 4.570 -0.001 0.000 0.379 56 c C 1.460 175.229 174.090 -0.534 0.000 1.304 56 c CA -0.527 55.640 56.329 -0.270 0.000 1.960 56 c CB -0.097 42.261 42.510 -0.254 0.000 2.599 56 c HN 0.121 nan 8.230 nan 0.000 0.578 57 S N 2.176 117.440 115.700 -0.727 0.000 3.729 57 S HA 0.301 4.771 4.470 -0.001 0.000 0.235 57 S C 0.744 175.300 174.600 -0.074 0.000 1.367 57 S CA 0.086 57.938 58.200 -0.580 0.000 0.907 57 S CB -0.554 62.309 63.200 -0.562 0.000 1.471 57 S HN 0.712 nan 8.310 nan 0.000 0.476 58 T N 1.765 116.352 114.554 0.055 0.000 2.847 58 T HA 0.387 4.736 4.350 -0.001 0.000 0.237 58 T C 1.179 175.910 174.700 0.051 0.000 1.049 58 T CA -0.297 61.827 62.100 0.040 0.000 1.107 58 T CB -0.511 68.372 68.868 0.026 0.000 2.638 58 T HN 0.298 nan 8.240 nan 0.000 0.487 59 E N 1.099 121.308 120.200 0.015 0.000 2.086 59 E HA -0.139 4.211 4.350 -0.001 0.000 0.200 59 E C 2.131 178.703 176.600 -0.047 0.000 1.012 59 E CA 1.270 57.659 56.400 -0.018 0.000 0.812 59 E CB -0.247 29.441 29.700 -0.020 0.000 0.743 59 E HN 0.338 nan 8.360 nan 0.000 0.453 60 K N -0.293 120.067 120.400 -0.066 0.000 2.280 60 K HA -0.120 4.199 4.320 -0.001 0.000 0.202 60 K C 0.996 177.300 176.600 -0.493 0.000 1.047 60 K CA 1.062 57.192 56.287 -0.262 0.000 0.942 60 K CB -0.122 32.184 32.500 -0.323 0.000 0.739 60 K HN 0.374 nan 8.250 nan 0.000 0.457 61 Y N -0.441 119.849 120.300 -0.018 0.000 2.555 61 Y HA 0.223 4.772 4.550 -0.001 0.000 0.259 61 Y C 1.305 177.185 175.900 -0.033 0.000 1.179 61 Y CA 0.105 58.192 58.100 -0.021 0.000 1.230 61 Y CB 0.527 38.977 38.460 -0.017 0.000 1.146 61 Y HN 0.205 nan 8.280 nan 0.000 0.526 62 G N 0.521 109.332 108.800 0.018 0.000 2.166 62 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 62 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 62 G C -0.024 174.848 174.900 -0.046 0.000 0.986 62 G CA 0.116 45.238 45.100 0.036 0.000 0.683 62 G HN 0.315 nan 8.290 nan 0.000 0.527 63 N N -0.158 118.448 118.700 -0.156 0.000 2.489 63 N HA 0.577 5.316 4.740 -0.001 0.000 0.284 63 N C 0.622 175.953 175.510 -0.299 0.000 1.158 63 N CA -0.335 52.448 53.050 -0.444 0.000 0.965 63 N CB 1.070 39.133 38.487 -0.706 0.000 1.195 63 N HN 0.281 nan 8.380 nan 0.000 0.506 64 K N 0.361 120.552 120.400 -0.349 0.000 2.792 64 K HA 0.265 4.585 4.320 -0.001 0.000 0.207 64 K C 0.831 177.407 176.600 -0.040 0.000 1.103 64 K CA -0.351 55.839 56.287 -0.161 0.000 1.048 64 K CB 0.525 32.926 32.500 -0.164 0.000 0.777 64 K HN 0.794 nan 8.250 nan 0.000 0.468 65 G N 1.322 110.168 108.800 0.077 0.000 2.660 65 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.321 65 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.321 65 G C 1.118 176.201 174.900 0.304 0.000 1.246 65 G CA 0.629 45.891 45.100 0.270 0.000 1.000 65 G HN 0.391 nan 8.290 nan 0.000 0.550 66 c N 1.114 119.808 118.600 0.156 0.000 2.466 66 c HA 0.117 4.687 4.570 -0.001 0.000 0.283 66 c C 2.234 176.386 174.090 0.103 0.000 1.472 66 c CA 1.259 57.667 56.329 0.132 0.000 1.765 66 c CB -1.857 40.689 42.510 0.061 0.000 1.724 66 c HN 0.589 nan 8.230 nan 0.000 0.560 67 N N -0.027 118.710 118.700 0.061 0.000 2.268 67 N HA 0.362 5.101 4.740 -0.001 0.000 0.204 67 N C 0.403 175.880 175.510 -0.056 0.000 1.124 67 N CA 0.408 53.458 53.050 -0.000 0.000 0.838 67 N CB 0.340 38.807 38.487 -0.034 0.000 0.994 67 N HN 0.553 nan 8.380 nan 0.000 0.489 68 G N -1.104 107.684 108.800 -0.020 0.000 2.525 68 G HA2 0.332 4.292 3.960 -0.001 0.000 0.685 68 G HA3 0.332 4.292 3.960 -0.001 0.000 0.685 68 G C -0.628 173.745 174.900 -0.879 0.000 1.285 68 G CA -0.709 44.240 45.100 -0.252 0.000 0.849 68 G HN 0.346 nan 8.290 nan 0.000 0.653 69 G N -1.073 106.820 108.800 -1.511 0.000 2.554 69 G HA2 0.819 4.778 3.960 -0.001 0.000 0.306 69 G HA3 0.819 4.778 3.960 -0.001 0.000 0.306 69 G C -1.587 172.439 174.900 -1.455 0.000 1.320 69 G CA -0.688 43.099 45.100 -2.187 0.000 0.800 69 G HN 1.045 nan 8.290 nan 0.000 0.481 70 F N -0.151 119.369 119.950 -0.717 0.000 2.520 70 F HA 0.486 5.012 4.527 -0.001 0.000 0.322 70 F C 1.267 176.942 175.800 -0.208 0.000 1.103 70 F CA -0.933 56.871 58.000 -0.328 0.000 0.926 70 F CB 2.543 41.361 39.000 -0.303 0.000 1.154 70 F HN 0.288 nan 8.300 nan 0.000 0.453 71 M N 0.444 120.028 119.600 -0.028 0.000 2.132 71 M HA -0.107 4.372 4.480 -0.001 0.000 0.263 71 M C 2.291 178.124 176.300 -0.777 0.000 1.065 71 M CA 1.938 57.008 55.300 -0.384 0.000 1.122 71 M CB -0.772 31.622 32.600 -0.343 0.000 1.365 71 M HN 0.794 nan 8.290 nan 0.000 0.411 72 T N -2.370 111.924 114.554 -0.434 0.000 2.708 72 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 72 T C 1.903 176.278 174.700 -0.542 0.000 1.037 72 T CA 1.998 63.765 62.100 -0.555 0.000 1.146 72 T CB -1.440 67.265 68.868 -0.270 0.000 0.865 72 T HN 0.546 nan 8.240 nan 0.000 0.435 73 T N 0.236 114.656 114.554 -0.222 0.000 2.951 73 T HA 0.287 4.636 4.350 -0.001 0.000 0.268 73 T C 2.266 176.922 174.700 -0.073 0.000 1.073 73 T CA 0.873 62.962 62.100 -0.019 0.000 1.134 73 T CB -0.689 68.257 68.868 0.132 0.000 0.884 73 T HN 0.520 nan 8.240 nan 0.000 0.479 74 A N 1.219 123.935 122.820 -0.173 0.000 1.873 74 A HA 0.150 4.469 4.320 -0.001 0.000 0.215 74 A C 1.962 179.472 177.584 -0.124 0.000 1.186 74 A CA 1.190 53.151 52.037 -0.126 0.000 0.616 74 A CB -1.043 17.896 19.000 -0.102 0.000 0.823 74 A HN 0.468 nan 8.150 nan 0.000 0.442 75 F N -0.105 119.757 119.950 -0.147 0.000 2.126 75 F HA -0.169 4.357 4.527 -0.001 0.000 0.299 75 F C 2.542 178.294 175.800 -0.080 0.000 1.096 75 F CA 1.570 59.478 58.000 -0.154 0.000 1.255 75 F CB -1.128 37.691 39.000 -0.302 0.000 0.997 75 F HN 0.283 nan 8.300 nan 0.000 0.479 76 Q N -0.402 119.451 119.800 0.088 0.000 2.124 76 Q HA -0.248 4.091 4.340 -0.001 0.000 0.202 76 Q C 2.143 178.194 176.000 0.085 0.000 0.977 76 Q CA 1.680 57.618 55.803 0.224 0.000 0.850 76 Q CB -0.903 28.049 28.738 0.358 0.000 0.901 76 Q HN 0.540 nan 8.270 nan 0.000 0.429 77 Y N 0.086 120.170 120.300 -0.361 0.000 2.128 77 Y HA -0.205 4.344 4.550 -0.001 0.000 0.284 77 Y C 1.686 177.424 175.900 -0.269 0.000 1.154 77 Y CA 1.953 59.629 58.100 -0.706 0.000 1.149 77 Y CB -0.325 37.475 38.460 -1.100 0.000 0.976 77 Y HN 0.166 nan 8.280 nan 0.000 0.505 78 I N 0.009 120.370 120.570 -0.348 0.000 2.208 78 I HA -0.338 3.832 4.170 -0.001 0.000 0.245 78 I C 2.364 178.326 176.117 -0.258 0.000 1.097 78 I CA 1.721 62.813 61.300 -0.346 0.000 1.363 78 I CB -0.478 37.503 38.000 -0.031 0.000 1.051 78 I HN 0.284 nan 8.210 nan 0.000 0.413 79 I N 0.689 121.199 120.570 -0.101 0.000 2.142 79 I HA -0.301 3.869 4.170 -0.001 0.000 0.240 79 I C 2.156 178.224 176.117 -0.082 0.000 1.078 79 I CA 1.488 62.764 61.300 -0.040 0.000 1.343 79 I CB -0.535 37.502 38.000 0.061 0.000 1.046 79 I HN 0.213 nan 8.210 nan 0.000 0.405 80 D N 0.565 120.920 120.400 -0.076 0.000 2.149 80 D HA -0.208 4.431 4.640 -0.001 0.000 0.198 80 D C 1.835 178.044 176.300 -0.152 0.000 0.990 80 D CA 1.352 55.324 54.000 -0.047 0.000 0.839 80 D CB -0.553 40.301 40.800 0.089 0.000 0.948 80 D HN 0.257 nan 8.370 nan 0.000 0.460 81 N N 0.411 118.882 118.700 -0.382 0.000 2.494 81 N HA -0.093 4.646 4.740 -0.001 0.000 0.182 81 N C -0.175 175.144 175.510 -0.319 0.000 1.076 81 N CA 0.338 53.090 53.050 -0.496 0.000 0.908 81 N CB 0.076 37.888 38.487 -1.125 0.000 0.967 81 N HN -0.033 nan 8.380 nan 0.000 0.449 82 K N -1.783 118.487 120.400 -0.216 0.000 3.160 82 K HA -0.145 4.175 4.320 -0.001 0.000 0.280 82 K C -0.135 176.430 176.600 -0.058 0.000 1.154 82 K CA 0.455 56.685 56.287 -0.095 0.000 0.822 82 K CB -1.750 30.729 32.500 -0.035 0.000 1.239 82 K HN 0.463 nan 8.250 nan 0.000 0.489 83 G N -0.095 108.619 108.800 -0.144 0.000 2.339 83 G HA2 0.429 4.389 3.960 -0.001 0.000 0.302 83 G HA3 0.429 4.389 3.960 -0.001 0.000 0.302 83 G C -1.911 172.963 174.900 -0.043 0.000 1.425 83 G CA -0.600 44.496 45.100 -0.007 0.000 0.899 83 G HN 0.164 nan 8.290 nan 0.000 0.619 84 I N 0.262 120.939 120.570 0.178 0.000 2.656 84 I HA 0.440 4.610 4.170 -0.001 0.000 0.292 84 I C -1.142 175.174 176.117 0.332 0.000 1.144 84 I CA -0.954 60.499 61.300 0.254 0.000 1.038 84 I CB 2.009 40.086 38.000 0.127 0.000 1.244 84 I HN 0.506 nan 8.210 nan 0.000 0.420 85 D N 4.299 124.942 120.400 0.404 0.000 2.358 85 D HA 0.233 4.873 4.640 -0.001 0.000 0.244 85 D C -0.042 176.365 176.300 0.179 0.000 1.163 85 D CA 0.065 54.245 54.000 0.298 0.000 0.945 85 D CB 1.355 42.385 40.800 0.382 0.000 1.152 85 D HN 0.564 nan 8.370 nan 0.000 0.451 86 S N -0.589 115.196 115.700 0.142 0.000 2.592 86 S HA 0.017 4.486 4.470 -0.001 0.000 0.271 86 S C 0.846 175.488 174.600 0.069 0.000 1.326 86 S CA -0.549 57.702 58.200 0.085 0.000 1.024 86 S CB 1.393 64.632 63.200 0.065 0.000 0.921 86 S HN 0.432 nan 8.310 nan 0.000 0.527 87 D N 2.161 122.590 120.400 0.048 0.000 2.144 87 D HA -0.085 4.554 4.640 -0.001 0.000 0.199 87 D C 2.022 178.355 176.300 0.055 0.000 0.984 87 D CA 1.581 55.611 54.000 0.050 0.000 0.834 87 D CB -0.448 40.383 40.800 0.052 0.000 0.955 87 D HN 0.714 nan 8.370 nan 0.000 0.465 88 A N 0.028 122.866 122.820 0.031 0.000 1.940 88 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 88 A C 2.323 179.871 177.584 -0.061 0.000 1.176 88 A CA 2.372 54.410 52.037 0.002 0.000 0.631 88 A CB -0.885 18.114 19.000 -0.001 0.000 0.814 88 A HN 0.399 nan 8.150 nan 0.000 0.446 89 S N -3.473 112.157 115.700 -0.117 0.000 2.470 89 S HA 0.062 4.531 4.470 -0.001 0.000 0.225 89 S C 0.417 174.888 174.600 -0.215 0.000 1.006 89 S CA 0.605 58.584 58.200 -0.367 0.000 0.934 89 S CB -0.135 62.693 63.200 -0.620 0.000 0.778 89 S HN 0.520 nan 8.310 nan 0.000 0.517 90 Y N 3.108 123.324 120.300 -0.141 0.000 2.513 90 Y HA 0.479 5.029 4.550 -0.001 0.000 0.341 90 Y C -2.964 172.931 175.900 -0.008 0.000 1.075 90 Y CA -3.543 54.522 58.100 -0.058 0.000 1.190 90 Y CB 0.867 39.328 38.460 0.002 0.000 1.111 90 Y HN 0.103 nan 8.280 nan 0.000 0.644 91 P HA -0.010 nan 4.420 nan 0.000 0.270 91 P C -0.715 176.710 177.300 0.209 0.000 1.223 91 P CA 0.145 63.350 63.100 0.174 0.000 0.785 91 P CB 1.122 32.889 31.700 0.113 0.000 0.923 92 Y N 2.323 122.665 120.300 0.068 0.000 2.335 92 Y HA 0.132 4.681 4.550 -0.001 0.000 0.331 92 Y C 1.223 177.171 175.900 0.079 0.000 1.094 92 Y CA 0.338 58.473 58.100 0.059 0.000 1.253 92 Y CB 0.760 39.299 38.460 0.132 0.000 1.203 92 Y HN 0.206 nan 8.280 nan 0.000 0.508 93 K N 4.707 124.820 120.400 -0.478 0.000 2.402 93 K HA 0.316 4.636 4.320 -0.001 0.000 0.204 93 K C 0.477 176.749 176.600 -0.548 0.000 1.056 93 K CA 0.440 56.510 56.287 -0.362 0.000 1.069 93 K CB 0.403 32.804 32.500 -0.165 0.000 0.888 93 K HN 0.806 nan 8.250 nan 0.000 0.546 94 A N 2.418 124.494 122.820 -1.241 0.000 2.783 94 A HA -0.215 4.105 4.320 -0.001 0.000 0.292 94 A C 0.274 177.682 177.584 -0.294 0.000 1.495 94 A CA 1.697 53.309 52.037 -0.709 0.000 0.787 94 A CB -2.161 16.695 19.000 -0.241 0.000 1.017 94 A HN 0.578 nan 8.150 nan 0.000 0.516 95 M N -2.765 116.672 119.600 -0.272 0.000 2.643 95 M HA 0.605 5.084 4.480 -0.001 0.000 0.276 95 M C -1.685 174.567 176.300 -0.080 0.000 1.200 95 M CA -0.927 54.301 55.300 -0.120 0.000 0.863 95 M CB 1.087 33.631 32.600 -0.092 0.000 1.711 95 M HN 0.062 nan 8.290 nan 0.000 0.492 96 D N 2.767 123.148 120.400 -0.031 0.000 2.350 96 D HA 0.361 5.000 4.640 -0.001 0.000 0.249 96 D C -0.728 175.573 176.300 0.001 0.000 1.119 96 D CA 0.410 54.407 54.000 -0.004 0.000 0.886 96 D CB 1.175 41.980 40.800 0.009 0.000 1.195 96 D HN 0.555 nan 8.370 nan 0.000 0.437 97 Q N 0.587 120.401 119.800 0.023 0.000 2.495 97 Q HA 0.315 4.655 4.340 -0.001 0.000 0.287 97 Q C -0.514 175.523 176.000 0.061 0.000 1.078 97 Q CA -1.035 54.792 55.803 0.041 0.000 0.793 97 Q CB 2.444 31.220 28.738 0.064 0.000 1.459 97 Q HN 0.214 nan 8.270 nan 0.000 0.422 98 K N 0.442 120.876 120.400 0.057 0.000 2.355 98 K HA 0.107 4.426 4.320 -0.001 0.000 0.270 98 K C -0.342 176.322 176.600 0.107 0.000 1.003 98 K CA -0.330 55.996 56.287 0.064 0.000 0.957 98 K CB 0.717 33.245 32.500 0.047 0.000 0.939 98 K HN 0.684 nan 8.250 nan 0.000 0.482 99 c N 4.712 123.386 118.600 0.122 0.000 2.592 99 c HA 0.028 4.598 4.570 -0.001 0.000 0.408 99 c C 0.599 174.804 174.090 0.191 0.000 1.436 99 c CA 0.100 56.545 56.329 0.193 0.000 1.595 99 c CB -0.948 41.668 42.510 0.177 0.000 2.487 99 c HN 0.866 nan 8.230 nan 0.000 0.610 100 Q N 4.009 123.950 119.800 0.234 0.000 2.157 100 Q HA 0.085 4.425 4.340 -0.001 0.000 0.229 100 Q C -0.447 175.576 176.000 0.039 0.000 0.827 100 Q CA -0.321 55.472 55.803 -0.016 0.000 1.055 100 Q CB 0.375 28.900 28.738 -0.356 0.000 1.157 100 Q HN 0.901 nan 8.270 nan 0.000 0.482 101 Y N 2.155 122.610 120.300 0.259 0.000 2.702 101 Y HA -0.019 4.531 4.550 -0.001 0.000 0.336 101 Y C -0.289 175.705 175.900 0.158 0.000 1.235 101 Y CA 0.647 58.934 58.100 0.311 0.000 1.492 101 Y CB 0.540 39.200 38.460 0.332 0.000 1.308 101 Y HN -0.011 nan 8.280 nan 0.000 0.589 102 D N 3.133 123.079 120.400 -0.757 0.000 2.936 102 D HA 0.101 4.741 4.640 -0.001 0.000 0.238 102 D C 0.371 176.121 176.300 -0.917 0.000 1.248 102 D CA 0.131 53.758 54.000 -0.621 0.000 0.903 102 D CB 1.878 42.473 40.800 -0.341 0.000 1.544 102 D HN 0.653 nan 8.370 nan 0.000 0.543 103 S N 3.309 118.649 115.700 -0.600 0.000 2.442 103 S HA -0.230 4.240 4.470 -0.001 0.000 0.236 103 S C 1.556 176.031 174.600 -0.208 0.000 1.007 103 S CA 1.014 59.055 58.200 -0.265 0.000 0.965 103 S CB -0.280 62.924 63.200 0.007 0.000 0.773 103 S HN 0.646 nan 8.310 nan 0.000 0.504 104 K N 0.311 120.515 120.400 -0.326 0.000 2.442 104 K HA -0.061 4.259 4.320 -0.001 0.000 0.198 104 K C 0.679 177.100 176.600 -0.299 0.000 1.042 104 K CA 0.944 57.025 56.287 -0.343 0.000 0.958 104 K CB -0.440 31.766 32.500 -0.491 0.000 0.766 104 K HN 0.617 nan 8.250 nan 0.000 0.474 105 Y N 1.169 121.399 120.300 -0.116 0.000 2.636 105 Y HA 0.233 4.782 4.550 -0.001 0.000 0.260 105 Y C 0.254 176.149 175.900 -0.008 0.000 1.177 105 Y CA -1.190 56.877 58.100 -0.057 0.000 1.209 105 Y CB 0.625 39.050 38.460 -0.057 0.000 1.166 105 Y HN -0.043 nan 8.280 nan 0.000 0.531 106 R N 1.387 121.954 120.500 0.112 0.000 2.522 106 R HA 0.177 4.516 4.340 -0.001 0.000 0.284 106 R C 0.683 177.065 176.300 0.138 0.000 1.032 106 R CA 0.761 56.957 56.100 0.160 0.000 1.049 106 R CB 0.703 31.095 30.300 0.153 0.000 0.956 106 R HN 0.344 nan 8.270 nan 0.000 0.422 107 A N 3.299 126.203 122.820 0.139 0.000 2.358 107 A HA 0.454 4.774 4.320 -0.001 0.000 0.223 107 A C -0.140 177.494 177.584 0.083 0.000 1.218 107 A CA 0.602 52.700 52.037 0.102 0.000 0.942 107 A CB 0.612 19.669 19.000 0.095 0.000 1.005 107 A HN 0.764 nan 8.150 nan 0.000 0.514 108 A N -1.083 121.792 122.820 0.091 0.000 2.601 108 A HA 0.697 5.016 4.320 -0.001 0.000 0.291 108 A C -0.296 177.325 177.584 0.061 0.000 1.075 108 A CA 0.212 52.289 52.037 0.065 0.000 0.671 108 A CB 0.374 19.407 19.000 0.055 0.000 1.277 108 A HN 0.834 nan 8.150 nan 0.000 0.417 109 T N -2.639 111.937 114.554 0.037 0.000 2.888 109 T HA 0.746 5.095 4.350 -0.001 0.000 0.288 109 T C -0.608 174.096 174.700 0.008 0.000 1.063 109 T CA -0.479 61.632 62.100 0.019 0.000 1.010 109 T CB 1.219 70.097 68.868 0.016 0.000 1.214 109 T HN 2.110 nan 8.240 nan 0.000 0.533 110 C N 1.152 120.450 119.300 -0.003 0.000 2.782 110 C HA 0.740 5.199 4.460 -0.001 0.000 0.328 110 C C 1.319 176.308 174.990 -0.001 0.000 1.145 110 C CA 0.238 59.254 59.018 -0.005 0.000 1.358 110 C CB 0.893 28.642 27.740 0.015 0.000 1.841 110 C HN 1.163 nan 8.230 nan 0.000 0.477 111 S N 2.940 118.634 115.700 -0.010 0.000 2.497 111 S HA 0.299 4.768 4.470 -0.001 0.000 0.218 111 S C 0.138 174.731 174.600 -0.012 0.000 1.023 111 S CA 0.080 58.274 58.200 -0.009 0.000 0.913 111 S CB -0.071 63.120 63.200 -0.014 0.000 0.800 111 S HN 0.997 nan 8.310 nan 0.000 0.505 112 K N -0.617 119.771 120.400 -0.020 0.000 2.735 112 K HA 0.478 4.798 4.320 -0.001 0.000 0.295 112 K C -1.913 174.658 176.600 -0.047 0.000 1.052 112 K CA -1.139 55.115 56.287 -0.054 0.000 0.853 112 K CB 0.536 32.962 32.500 -0.123 0.000 1.535 112 K HN 0.260 nan 8.250 nan 0.000 0.383 113 Y N -2.033 118.162 120.300 -0.174 0.000 2.615 113 Y HA 0.736 5.286 4.550 -0.001 0.000 0.341 113 Y C -1.412 174.307 175.900 -0.302 0.000 1.089 113 Y CA -0.940 56.979 58.100 -0.302 0.000 1.049 113 Y CB 2.331 40.693 38.460 -0.164 0.000 1.296 113 Y HN 0.565 nan 8.280 nan 0.000 0.470 114 T N 1.888 116.224 114.554 -0.364 0.000 2.848 114 T HA 0.343 4.693 4.350 -0.001 0.000 0.285 114 T C -1.216 173.404 174.700 -0.133 0.000 0.995 114 T CA -0.846 61.020 62.100 -0.391 0.000 0.970 114 T CB 1.329 69.779 68.868 -0.697 0.000 0.976 114 T HN 0.646 nan 8.240 nan 0.000 0.441 115 E N 2.773 122.980 120.200 0.011 0.000 2.134 115 E HA 0.396 4.745 4.350 -0.001 0.000 0.278 115 E C -0.199 176.450 176.600 0.082 0.000 0.959 115 E CA -0.567 55.901 56.400 0.115 0.000 0.783 115 E CB 1.351 31.153 29.700 0.170 0.000 1.095 115 E HN 0.442 nan 8.360 nan 0.000 0.399 116 L N 4.536 125.820 121.223 0.102 0.000 2.436 116 L HA 0.273 4.613 4.340 -0.001 0.000 0.265 116 L C -1.727 175.173 176.870 0.051 0.000 1.168 116 L CA -1.963 52.926 54.840 0.080 0.000 0.815 116 L CB -0.107 41.996 42.059 0.073 0.000 1.109 116 L HN 0.315 nan 8.230 nan 0.000 0.462 117 P HA -0.094 nan 4.420 nan 0.000 0.268 117 P C -0.789 176.514 177.300 0.005 0.000 1.204 117 P CA -0.106 63.019 63.100 0.041 0.000 0.768 117 P CB 0.267 31.990 31.700 0.039 0.000 0.842 118 Y N 2.527 122.766 120.300 -0.101 0.000 2.802 118 Y HA 0.159 4.708 4.550 -0.001 0.000 0.333 118 Y C 1.734 177.550 175.900 -0.140 0.000 1.244 118 Y CA 1.878 59.860 58.100 -0.197 0.000 1.558 118 Y CB -0.415 37.901 38.460 -0.240 0.000 1.233 118 Y HN 0.862 nan 8.280 nan 0.000 0.547 119 G N 4.841 113.143 108.800 -0.830 0.000 2.175 119 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.265 119 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.265 119 G C 0.205 174.993 174.900 -0.186 0.000 0.979 119 G CA 0.041 44.821 45.100 -0.534 0.000 0.663 119 G HN 0.570 nan 8.290 nan 0.000 0.533 120 R N 0.687 121.113 120.500 -0.123 0.000 2.308 120 R HA 0.280 4.620 4.340 -0.001 0.000 0.325 120 R C 1.164 177.464 176.300 -0.001 0.000 1.161 120 R CA -0.195 55.886 56.100 -0.031 0.000 1.022 120 R CB 0.408 30.704 30.300 -0.006 0.000 1.091 120 R HN 0.580 nan 8.270 nan 0.000 0.497 121 E N 1.100 121.336 120.200 0.060 0.000 2.268 121 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 121 E C 0.799 177.523 176.600 0.206 0.000 0.995 121 E CA 1.214 57.736 56.400 0.204 0.000 0.836 121 E CB 0.358 30.248 29.700 0.316 0.000 0.763 121 E HN 0.545 nan 8.360 nan 0.000 0.491 122 D N 0.365 120.820 120.400 0.092 0.000 2.149 122 D HA -0.117 4.523 4.640 -0.001 0.000 0.201 122 D C 1.968 178.301 176.300 0.055 0.000 0.972 122 D CA 0.622 54.652 54.000 0.051 0.000 0.835 122 D CB -0.534 40.279 40.800 0.020 0.000 0.966 122 D HN 0.050 nan 8.370 nan 0.000 0.476 123 V N 0.661 120.605 119.914 0.050 0.000 2.427 123 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 123 V C 2.520 178.649 176.094 0.057 0.000 1.051 123 V CA 1.097 63.426 62.300 0.048 0.000 1.048 123 V CB -0.564 31.282 31.823 0.039 0.000 0.666 123 V HN 0.143 nan 8.190 nan 0.000 0.456 124 L N 0.533 121.783 121.223 0.045 0.000 2.083 124 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 124 L C 2.379 179.327 176.870 0.130 0.000 1.083 124 L CA 2.098 56.934 54.840 -0.005 0.000 0.752 124 L CB -0.811 41.105 42.059 -0.238 0.000 0.899 124 L HN 0.257 nan 8.230 nan 0.000 0.433 125 K N -0.421 120.133 120.400 0.258 0.000 2.026 125 K HA -0.269 4.050 4.320 -0.001 0.000 0.208 125 K C 2.157 178.820 176.600 0.105 0.000 1.048 125 K CA 1.868 58.229 56.287 0.123 0.000 0.929 125 K CB -0.224 32.165 32.500 -0.186 0.000 0.713 125 K HN 0.548 nan 8.250 nan 0.000 0.439 126 E N -0.155 120.093 120.200 0.080 0.000 2.077 126 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 126 E C 1.756 178.414 176.600 0.097 0.000 0.989 126 E CA 1.129 57.582 56.400 0.087 0.000 0.800 126 E CB -0.130 29.606 29.700 0.059 0.000 0.746 126 E HN 0.435 nan 8.360 nan 0.000 0.452 127 A N 0.446 123.305 122.820 0.065 0.000 1.898 127 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 127 A C 2.395 179.983 177.584 0.006 0.000 1.181 127 A CA 1.386 53.396 52.037 -0.044 0.000 0.620 127 A CB -0.597 18.362 19.000 -0.068 0.000 0.819 127 A HN 0.228 nan 8.150 nan 0.000 0.442 128 V N -0.192 119.833 119.914 0.184 0.000 2.407 128 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 128 V C 3.013 179.445 176.094 0.562 0.000 1.055 128 V CA 1.899 64.426 62.300 0.378 0.000 1.049 128 V CB -1.137 31.041 31.823 0.591 0.000 0.662 128 V HN 0.611 nan 8.190 nan 0.000 0.455 129 A N 0.299 123.403 122.820 0.473 0.000 1.897 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 129 A C 1.994 179.751 177.584 0.288 0.000 1.181 129 A CA 1.900 54.153 52.037 0.360 0.000 0.620 129 A CB -0.415 18.778 19.000 0.321 0.000 0.821 129 A HN 0.588 nan 8.150 nan 0.000 0.443 130 N N -1.116 117.711 118.700 0.212 0.000 2.388 130 N HA 0.048 4.788 4.740 -0.001 0.000 0.176 130 N C 1.274 176.845 175.510 0.102 0.000 1.062 130 N CA 0.660 53.798 53.050 0.146 0.000 0.895 130 N CB 0.214 38.749 38.487 0.079 0.000 1.018 130 N HN 0.347 nan 8.380 nan 0.000 0.456 131 K N -0.263 120.127 120.400 -0.017 0.000 2.325 131 K HA 0.371 4.691 4.320 -0.001 0.000 0.203 131 K C 1.087 177.490 176.600 -0.328 0.000 1.128 131 K CA 0.554 56.701 56.287 -0.233 0.000 0.931 131 K CB 0.902 32.974 32.500 -0.712 0.000 1.125 131 K HN 0.172 nan 8.250 nan 0.000 0.487 132 G N 1.216 109.764 108.800 -0.420 0.000 2.362 132 G HA2 0.040 3.999 3.960 -0.001 0.000 0.288 132 G HA3 0.040 3.999 3.960 -0.001 0.000 0.288 132 G C -3.165 171.267 174.900 -0.781 0.000 1.305 132 G CA -1.137 43.305 45.100 -1.097 0.000 0.910 132 G HN -0.228 nan 8.290 nan 0.000 0.518 133 P HA 0.394 nan 4.420 nan 0.000 0.267 133 P C -0.312 176.904 177.300 -0.140 0.000 1.200 133 P CA -0.135 62.773 63.100 -0.320 0.000 0.772 133 P CB 1.031 32.598 31.700 -0.222 0.000 0.855 134 V N 2.841 122.744 119.914 -0.018 0.000 2.540 134 V HA 0.232 4.352 4.120 -0.001 0.000 0.302 134 V C 0.176 176.314 176.094 0.073 0.000 1.035 134 V CA -0.456 61.877 62.300 0.056 0.000 0.873 134 V CB 1.931 33.776 31.823 0.038 0.000 0.992 134 V HN 0.439 nan 8.190 nan 0.000 0.428 135 S N 3.504 119.293 115.700 0.149 0.000 2.549 135 S HA 0.590 5.060 4.470 -0.001 0.000 0.279 135 S C -0.158 174.483 174.600 0.069 0.000 1.321 135 S CA -0.391 57.880 58.200 0.118 0.000 1.054 135 S CB 1.103 64.424 63.200 0.202 0.000 0.899 135 S HN 0.903 nan 8.310 nan 0.000 0.497 136 V N 0.374 120.291 119.914 0.005 0.000 3.114 136 V HA 1.004 5.123 4.120 -0.001 0.000 0.308 136 V C 0.019 176.101 176.094 -0.021 0.000 1.168 136 V CA -1.046 61.249 62.300 -0.008 0.000 1.015 136 V CB 1.592 33.365 31.823 -0.083 0.000 1.050 136 V HN 0.827 nan 8.190 nan 0.000 0.433 137 G N 0.540 109.361 108.800 0.036 0.000 2.389 137 G HA2 0.768 4.728 3.960 -0.001 0.000 0.328 137 G HA3 0.768 4.728 3.960 -0.001 0.000 0.328 137 G C -0.593 174.315 174.900 0.014 0.000 1.133 137 G CA -0.238 44.879 45.100 0.029 0.000 0.891 137 G HN 1.929 nan 8.290 nan 0.000 0.485 138 V N -0.885 119.011 119.914 -0.030 0.000 3.078 138 V HA 0.682 4.801 4.120 -0.001 0.000 0.311 138 V C -1.182 174.886 176.094 -0.044 0.000 1.138 138 V CA -1.317 60.966 62.300 -0.029 0.000 1.007 138 V CB 2.222 34.019 31.823 -0.045 0.000 1.045 138 V HN 0.582 nan 8.190 nan 0.000 0.432 139 D N 2.247 122.634 120.400 -0.021 0.000 2.365 139 D HA 0.630 5.270 4.640 -0.001 0.000 0.237 139 D C 0.561 176.805 176.300 -0.092 0.000 1.190 139 D CA 0.361 54.358 54.000 -0.004 0.000 0.867 139 D CB 1.326 42.181 40.800 0.091 0.000 1.050 139 D HN 0.996 nan 8.370 nan 0.000 0.491 140 A N 4.700 127.335 122.820 -0.308 0.000 2.503 140 A HA 0.151 4.471 4.320 -0.001 0.000 0.263 140 A C 1.120 178.520 177.584 -0.307 0.000 1.258 140 A CA -0.366 51.215 52.037 -0.760 0.000 0.936 140 A CB 0.079 18.109 19.000 -1.617 0.000 1.070 140 A HN 0.495 nan 8.150 nan 0.000 0.522 141 R N 1.232 121.646 120.500 -0.142 0.000 4.680 141 R HA 0.248 4.587 4.340 -0.001 0.000 0.222 141 R C -1.166 174.893 176.300 -0.402 0.000 1.803 141 R CA 0.178 56.197 56.100 -0.135 0.000 1.560 141 R CB -0.488 29.697 30.300 -0.191 0.000 1.412 141 R HN 0.596 nan 8.270 nan 0.000 0.815 142 H N -1.878 117.382 119.070 0.317 0.000 2.954 142 H HA 0.157 4.713 4.556 -0.001 0.000 0.361 142 H C -1.944 173.682 175.328 0.497 0.000 1.122 142 H CA -1.825 54.419 56.048 0.327 0.000 1.217 142 H CB 2.099 32.032 29.762 0.285 0.000 1.776 142 H HN -0.083 nan 8.280 nan 0.000 0.533 143 P HA -0.261 nan 4.420 nan 0.000 0.216 143 P C 1.541 179.156 177.300 0.524 0.000 1.154 143 P CA 2.228 65.584 63.100 0.428 0.000 0.865 143 P CB 0.179 32.024 31.700 0.241 0.000 0.789 144 S N -1.547 114.454 115.700 0.502 0.000 2.402 144 S HA -0.239 4.231 4.470 -0.001 0.000 0.233 144 S C 1.913 176.877 174.600 0.606 0.000 1.030 144 S CA 1.091 59.611 58.200 0.534 0.000 1.003 144 S CB -1.800 61.722 63.200 0.537 0.000 0.813 144 S HN 0.067 nan 8.310 nan 0.000 0.477 145 F N 1.584 121.797 119.950 0.438 0.000 2.113 145 F HA 0.102 4.628 4.527 -0.001 0.000 0.297 145 F C 1.757 177.731 175.800 0.290 0.000 1.103 145 F CA 1.098 59.140 58.000 0.070 0.000 1.248 145 F CB -0.399 38.565 39.000 -0.061 0.000 0.999 145 F HN 0.159 nan 8.300 nan 0.000 0.475 146 F N 0.173 120.488 119.950 0.608 0.000 2.216 146 F HA -0.133 4.394 4.527 -0.001 0.000 0.300 146 F C 1.924 177.956 175.800 0.387 0.000 1.085 146 F CA 1.126 59.478 58.000 0.587 0.000 1.326 146 F CB -0.631 38.594 39.000 0.374 0.000 1.027 146 F HN -0.080 nan 8.300 nan 0.000 0.497 147 L N -1.671 119.831 121.223 0.464 0.000 2.567 147 L HA -0.001 4.338 4.340 -0.001 0.000 0.225 147 L C 0.295 177.252 176.870 0.145 0.000 1.119 147 L CA -0.329 54.672 54.840 0.268 0.000 0.871 147 L CB -0.686 41.515 42.059 0.236 0.000 1.036 147 L HN 0.058 nan 8.230 nan 0.000 0.459 148 Y N 1.341 121.628 120.300 -0.021 0.000 2.810 148 Y HA -0.141 4.408 4.550 -0.001 0.000 0.332 148 Y C 1.284 177.015 175.900 -0.282 0.000 1.243 148 Y CA 0.537 58.532 58.100 -0.176 0.000 1.537 148 Y CB 0.378 38.574 38.460 -0.440 0.000 1.265 148 Y HN 0.003 nan 8.280 nan 0.000 0.572 149 R N 2.483 122.429 120.500 -0.924 0.000 2.320 149 R HA 0.213 4.553 4.340 -0.001 0.000 0.193 149 R C -0.381 175.347 176.300 -0.953 0.000 0.885 149 R CA 0.941 56.595 56.100 -0.742 0.000 1.085 149 R CB -0.105 29.981 30.300 -0.357 0.000 1.253 149 R HN 0.721 nan 8.270 nan 0.000 0.636 150 S N -1.819 113.253 115.700 -1.048 0.000 2.615 150 S HA 0.628 5.097 4.470 -0.001 0.000 0.268 150 S C 0.065 174.512 174.600 -0.255 0.000 1.146 150 S CA -0.085 57.764 58.200 -0.585 0.000 0.818 150 S CB 1.843 64.874 63.200 -0.281 0.000 1.111 150 S HN 0.575 nan 8.310 nan 0.000 0.465 151 G N -0.383 108.397 108.800 -0.032 0.000 2.615 151 G HA2 0.029 3.989 3.960 -0.001 0.000 0.218 151 G HA3 0.029 3.989 3.960 -0.001 0.000 0.218 151 G C -0.879 174.131 174.900 0.184 0.000 1.339 151 G CA -0.434 44.698 45.100 0.054 0.000 0.884 151 G HN 1.777 nan 8.290 nan 0.000 0.559 152 V N 1.063 121.070 119.914 0.155 0.000 2.385 152 V HA 0.423 4.543 4.120 -0.001 0.000 0.269 152 V C 0.256 176.518 176.094 0.281 0.000 1.043 152 V CA -0.293 62.119 62.300 0.187 0.000 0.906 152 V CB 0.952 32.867 31.823 0.153 0.000 0.995 152 V HN 0.820 nan 8.190 nan 0.000 0.467 153 Y N 6.682 127.087 120.300 0.175 0.000 2.496 153 Y HA 0.362 4.911 4.550 -0.001 0.000 0.334 153 Y C -0.727 175.309 175.900 0.226 0.000 1.080 153 Y CA -0.360 57.851 58.100 0.185 0.000 1.355 153 Y CB 0.233 38.667 38.460 -0.044 0.000 1.193 153 Y HN 0.632 nan 8.280 nan 0.000 0.523 154 Y N 5.833 125.869 120.300 -0.439 0.000 2.354 154 Y HA 0.424 4.974 4.550 -0.001 0.000 0.330 154 Y C -1.672 173.972 175.900 -0.425 0.000 1.011 154 Y CA -1.056 56.740 58.100 -0.507 0.000 1.099 154 Y CB 1.186 39.437 38.460 -0.348 0.000 1.179 154 Y HN 0.638 nan 8.280 nan 0.000 0.442 155 E N 8.546 128.261 120.200 -0.809 0.000 2.186 155 E HA 0.492 4.841 4.350 -0.001 0.000 0.255 155 E C -2.535 173.711 176.600 -0.590 0.000 0.881 155 E CA -2.936 53.117 56.400 -0.579 0.000 0.752 155 E CB 1.797 31.240 29.700 -0.428 0.000 1.176 155 E HN 0.400 nan 8.360 nan 0.000 0.421 156 P HA -0.156 nan 4.420 nan 0.000 0.217 156 P C 0.724 177.917 177.300 -0.178 0.000 1.148 156 P CA 1.349 64.300 63.100 -0.248 0.000 0.828 156 P CB 0.252 31.935 31.700 -0.029 0.000 0.783 157 S N -3.101 112.464 115.700 -0.226 0.000 2.605 157 S HA 0.066 4.536 4.470 -0.001 0.000 0.217 157 S C 0.771 175.131 174.600 -0.399 0.000 0.958 157 S CA -0.553 57.520 58.200 -0.211 0.000 0.919 157 S CB -1.419 61.710 63.200 -0.119 0.000 0.780 157 S HN 0.027 nan 8.310 nan 0.000 0.507 158 c N 3.289 121.608 118.600 -0.469 0.000 2.689 158 c HA 0.624 5.193 4.570 -0.001 0.000 0.409 158 c C 1.324 175.327 174.090 -0.146 0.000 1.293 158 c CA 0.305 56.382 56.329 -0.420 0.000 2.136 158 c CB 0.244 42.438 42.510 -0.526 0.000 2.719 158 c HN 0.788 nan 8.230 nan 0.000 0.644 159 T N 1.485 116.040 114.554 0.001 0.000 2.858 159 T HA 0.415 4.764 4.350 -0.001 0.000 0.285 159 T C -0.155 174.577 174.700 0.053 0.000 1.052 159 T CA -0.491 61.639 62.100 0.049 0.000 1.009 159 T CB 1.342 70.274 68.868 0.107 0.000 1.241 159 T HN 0.489 nan 8.240 nan 0.000 0.542 160 Q N 0.412 120.265 119.800 0.088 0.000 2.246 160 Q HA 0.354 4.694 4.340 -0.001 0.000 0.202 160 Q C -0.294 175.811 176.000 0.174 0.000 0.883 160 Q CA -0.063 55.812 55.803 0.120 0.000 0.952 160 Q CB 0.071 28.906 28.738 0.163 0.000 1.078 160 Q HN 0.456 nan 8.270 nan 0.000 0.493 161 N N 1.098 119.884 118.700 0.143 0.000 2.521 161 N HA 0.104 4.844 4.740 -0.001 0.000 0.236 161 N C -0.441 175.144 175.510 0.125 0.000 1.067 161 N CA -0.054 53.084 53.050 0.147 0.000 0.939 161 N CB 1.252 39.802 38.487 0.104 0.000 1.201 161 N HN 0.040 nan 8.380 nan 0.000 0.511 162 V N 0.897 120.909 119.914 0.163 0.000 2.834 162 V HA 0.422 4.541 4.120 -0.001 0.000 0.301 162 V C 0.648 176.775 176.094 0.055 0.000 1.066 162 V CA -0.431 61.935 62.300 0.111 0.000 1.052 162 V CB 1.245 33.170 31.823 0.170 0.000 1.021 162 V HN 0.705 nan 8.190 nan 0.000 0.480 163 N N -0.527 118.186 118.700 0.022 0.000 1.986 163 N HA 0.171 4.910 4.740 -0.001 0.000 0.227 163 N C -0.312 175.223 175.510 0.042 0.000 1.387 163 N CA -0.167 52.886 53.050 0.006 0.000 0.810 163 N CB -0.078 38.404 38.487 -0.009 0.000 1.140 163 N HN 0.905 nan 8.380 nan 0.000 0.504 164 H N 0.148 119.146 119.070 -0.119 0.000 2.667 164 H HA 0.729 5.284 4.556 -0.001 0.000 0.353 164 H C -0.612 174.641 175.328 -0.124 0.000 1.072 164 H CA -0.825 55.133 56.048 -0.151 0.000 1.214 164 H CB 1.559 31.125 29.762 -0.327 0.000 1.600 164 H HN 0.221 nan 8.280 nan 0.000 0.527 165 G N 3.707 112.281 108.800 -0.378 0.000 2.322 165 G HA2 0.543 4.502 3.960 -0.001 0.000 0.309 165 G HA3 0.543 4.502 3.960 -0.001 0.000 0.309 165 G C -0.618 173.963 174.900 -0.531 0.000 1.121 165 G CA 0.101 45.011 45.100 -0.317 0.000 0.886 165 G HN 0.699 nan 8.290 nan 0.000 0.447 166 V N 0.413 120.110 119.914 -0.362 0.000 3.084 166 V HA 0.854 4.974 4.120 -0.001 0.000 0.311 166 V C -1.147 174.865 176.094 -0.136 0.000 1.311 166 V CA -1.350 60.763 62.300 -0.311 0.000 1.062 166 V CB 1.683 33.314 31.823 -0.321 0.000 1.113 166 V HN 0.704 nan 8.190 nan 0.000 0.468 167 L N 0.633 121.807 121.223 -0.082 0.000 2.406 167 L HA 0.756 5.096 4.340 -0.001 0.000 0.272 167 L C -0.773 176.133 176.870 0.061 0.000 0.980 167 L CA -0.343 54.495 54.840 -0.003 0.000 0.831 167 L CB 1.851 43.918 42.059 0.013 0.000 1.253 167 L HN 0.625 nan 8.230 nan 0.000 0.406 168 V N 6.086 126.042 119.914 0.070 0.000 2.389 168 V HA 0.154 4.273 4.120 -0.001 0.000 0.264 168 V C 0.902 177.126 176.094 0.217 0.000 1.049 168 V CA 0.128 62.523 62.300 0.158 0.000 0.932 168 V CB 1.128 33.001 31.823 0.084 0.000 1.011 168 V HN 0.679 nan 8.190 nan 0.000 0.475 169 V N 2.102 122.198 119.914 0.304 0.000 3.483 169 V HA 0.813 4.932 4.120 -0.001 0.000 0.301 169 V C 0.674 177.050 176.094 0.470 0.000 1.389 169 V CA 0.637 63.150 62.300 0.354 0.000 1.101 169 V CB -0.267 31.768 31.823 0.352 0.000 0.971 169 V HN 0.963 nan 8.190 nan 0.000 0.434 170 G N -0.048 109.021 108.800 0.449 0.000 2.320 170 G HA2 0.533 4.493 3.960 -0.001 0.000 0.296 170 G HA3 0.533 4.493 3.960 -0.001 0.000 0.296 170 G C -1.654 173.503 174.900 0.428 0.000 1.306 170 G CA -0.108 45.190 45.100 0.330 0.000 0.836 170 G HN 1.055 nan 8.290 nan 0.000 0.517 171 Y N -2.299 118.094 120.300 0.155 0.000 2.624 171 Y HA 0.885 5.434 4.550 -0.001 0.000 0.334 171 Y C 0.244 175.926 175.900 -0.364 0.000 1.155 171 Y CA -0.525 57.521 58.100 -0.091 0.000 1.046 171 Y CB 1.211 39.552 38.460 -0.197 0.000 1.316 171 Y HN 1.940 nan 8.280 nan 0.000 0.457 172 G N 0.318 108.722 108.800 -0.660 0.000 2.393 172 G HA2 0.465 4.425 3.960 -0.001 0.000 0.264 172 G HA3 0.465 4.425 3.960 -0.001 0.000 0.264 172 G C -2.361 171.937 174.900 -1.003 0.000 1.221 172 G CA -0.319 44.355 45.100 -0.711 0.000 0.912 172 G HN 1.284 nan 8.290 nan 0.000 0.483 173 D N -1.224 118.832 120.400 -0.574 0.000 2.736 173 D HA 0.438 5.078 4.640 -0.001 0.000 0.223 173 D C -1.747 174.668 176.300 0.192 0.000 1.231 173 D CA -0.634 53.257 54.000 -0.183 0.000 0.818 173 D CB 2.517 43.241 40.800 -0.127 0.000 1.587 173 D HN 0.589 nan 8.370 nan 0.000 0.463 174 L N 1.936 123.328 121.223 0.283 0.000 2.297 174 L HA 0.355 4.694 4.340 -0.001 0.000 0.277 174 L C -0.264 176.659 176.870 0.088 0.000 1.040 174 L CA -0.110 54.847 54.840 0.196 0.000 0.867 174 L CB -0.735 41.423 42.059 0.166 0.000 1.244 174 L HN 0.640 nan 8.230 nan 0.000 0.433 175 N N 4.184 122.915 118.700 0.052 0.000 2.705 175 N HA -0.215 4.525 4.740 -0.001 0.000 0.255 175 N C 1.006 176.521 175.510 0.007 0.000 1.008 175 N CA 0.746 53.808 53.050 0.020 0.000 0.742 175 N CB -0.932 37.563 38.487 0.015 0.000 0.906 175 N HN 1.126 nan 8.380 nan 0.000 0.541 176 G N -0.802 107.998 108.800 -0.001 0.000 2.284 176 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.230 176 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.230 176 G C 0.003 174.888 174.900 -0.026 0.000 1.021 176 G CA 0.245 45.332 45.100 -0.022 0.000 0.619 176 G HN 0.348 nan 8.290 nan 0.000 0.510 177 K N 2.310 122.714 120.400 0.006 0.000 2.278 177 K HA 0.270 4.590 4.320 -0.001 0.000 0.289 177 K C 0.201 176.824 176.600 0.039 0.000 1.080 177 K CA -0.084 56.211 56.287 0.013 0.000 0.934 177 K CB 0.653 33.178 32.500 0.042 0.000 1.093 177 K HN 0.555 nan 8.250 nan 0.000 0.459 178 E N 2.577 122.743 120.200 -0.056 0.000 2.392 178 E HA 0.044 4.393 4.350 -0.001 0.000 0.264 178 E C -0.541 176.005 176.600 -0.090 0.000 1.024 178 E CA 0.171 56.472 56.400 -0.166 0.000 0.903 178 E CB 0.385 29.943 29.700 -0.237 0.000 0.963 178 E HN 0.391 nan 8.360 nan 0.000 0.432 179 Y N -0.789 119.418 120.300 -0.155 0.000 2.625 179 Y HA 0.554 5.103 4.550 -0.001 0.000 0.338 179 Y C -1.627 174.179 175.900 -0.157 0.000 1.123 179 Y CA -1.770 56.271 58.100 -0.098 0.000 1.046 179 Y CB 0.736 39.224 38.460 0.046 0.000 1.299 179 Y HN 0.435 nan 8.280 nan 0.000 0.464 180 W N 2.797 124.352 121.300 0.425 0.000 2.478 180 W HA 0.588 5.248 4.660 -0.001 0.000 0.318 180 W C -1.010 175.779 176.519 0.450 0.000 1.062 180 W CA -0.873 56.686 57.345 0.356 0.000 1.210 180 W CB 1.946 31.554 29.460 0.246 0.000 1.325 180 W HN 0.530 nan 8.180 nan 0.000 0.496 181 L N 5.524 127.150 121.223 0.673 0.000 2.283 181 L HA 0.504 4.843 4.340 -0.001 0.000 0.287 181 L C -0.713 176.412 176.870 0.424 0.000 1.073 181 L CA -0.279 54.857 54.840 0.494 0.000 0.822 181 L CB 0.290 42.598 42.059 0.415 0.000 1.186 181 L HN 0.174 nan 8.230 nan 0.000 0.436 182 V N 5.713 125.842 119.914 0.358 0.000 2.417 182 V HA 0.381 4.500 4.120 -0.001 0.000 0.291 182 V C 0.078 176.300 176.094 0.214 0.000 1.024 182 V CA -0.864 61.590 62.300 0.257 0.000 0.861 182 V CB 1.480 33.400 31.823 0.162 0.000 0.985 182 V HN 0.705 nan 8.190 nan 0.000 0.436 183 K N 4.077 124.533 120.400 0.093 0.000 2.276 183 K HA 0.318 4.638 4.320 -0.001 0.000 0.285 183 K C -0.234 176.201 176.600 -0.274 0.000 1.062 183 K CA -0.344 55.782 56.287 -0.269 0.000 0.918 183 K CB 0.652 33.072 32.500 -0.133 0.000 1.055 183 K HN 0.717 nan 8.250 nan 0.000 0.477 184 N N 0.726 119.206 118.700 -0.368 0.000 2.530 184 N HA 0.218 4.958 4.740 -0.001 0.000 0.283 184 N C -0.720 174.556 175.510 -0.391 0.000 1.238 184 N CA -0.543 52.254 53.050 -0.423 0.000 0.971 184 N CB 1.442 39.547 38.487 -0.637 0.000 1.195 184 N HN 0.504 nan 8.380 nan 0.000 0.583 185 S N -0.580 114.875 115.700 -0.407 0.000 2.751 185 S HA 0.270 4.740 4.470 -0.001 0.000 0.247 185 S C -0.594 173.905 174.600 -0.169 0.000 1.103 185 S CA -0.644 57.311 58.200 -0.408 0.000 1.090 185 S CB -0.567 62.272 63.200 -0.601 0.000 0.928 185 S HN 0.524 nan 8.310 nan 0.000 0.502 186 W N 2.405 123.497 121.300 -0.348 0.000 3.015 186 W HA 0.626 5.285 4.660 -0.001 0.000 0.429 186 W C 1.147 177.675 176.519 0.016 0.000 0.976 186 W CA -0.489 56.699 57.345 -0.262 0.000 2.086 186 W CB -0.333 28.909 29.460 -0.363 0.000 1.125 186 W HN 0.758 nan 8.180 nan 0.000 0.721 187 G N 0.817 109.735 108.800 0.196 0.000 2.795 187 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.664 187 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.664 187 G C 0.660 175.601 174.900 0.068 0.000 1.381 187 G CA -0.203 44.972 45.100 0.126 0.000 0.853 187 G HN 0.553 nan 8.290 nan 0.000 0.545 188 H N 0.079 119.227 119.070 0.131 0.000 2.547 188 H HA 0.124 4.679 4.556 -0.001 0.000 0.266 188 H C 1.492 176.897 175.328 0.128 0.000 0.988 188 H CA 0.778 56.899 56.048 0.121 0.000 1.147 188 H CB 0.191 30.002 29.762 0.081 0.000 1.365 188 H HN 0.334 nan 8.280 nan 0.000 0.589 189 N N 0.777 119.588 118.700 0.185 0.000 2.373 189 N HA -0.017 4.723 4.740 -0.001 0.000 0.181 189 N C 0.056 175.687 175.510 0.203 0.000 1.082 189 N CA -0.113 53.051 53.050 0.190 0.000 0.885 189 N CB 0.029 38.592 38.487 0.127 0.000 0.977 189 N HN 0.254 nan 8.380 nan 0.000 0.462 190 F N 1.832 121.865 119.950 0.140 0.000 2.456 190 F HA 0.413 4.939 4.527 -0.001 0.000 0.358 190 F C 1.487 177.363 175.800 0.126 0.000 1.095 190 F CA 0.026 58.124 58.000 0.163 0.000 1.216 190 F CB 0.291 39.428 39.000 0.229 0.000 1.125 190 F HN 0.252 nan 8.300 nan 0.000 0.549 191 G N 5.286 113.540 108.800 -0.910 0.000 2.672 191 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.324 191 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.324 191 G C -0.007 174.745 174.900 -0.246 0.000 1.286 191 G CA 0.581 45.267 45.100 -0.690 0.000 1.004 191 G HN 0.811 nan 8.290 nan 0.000 0.548 192 E N 2.283 122.465 120.200 -0.030 0.000 1.979 192 E HA 0.373 4.722 4.350 -0.001 0.000 0.285 192 E C 0.067 176.772 176.600 0.176 0.000 1.188 192 E CA 0.311 56.743 56.400 0.053 0.000 1.214 192 E CB -0.343 29.415 29.700 0.096 0.000 1.210 192 E HN 0.519 nan 8.360 nan 0.000 0.477 193 E N 0.597 120.879 120.200 0.136 0.000 2.269 193 E HA -0.301 4.049 4.350 -0.001 0.000 0.223 193 E C 0.771 177.558 176.600 0.312 0.000 1.244 193 E CA 0.298 56.825 56.400 0.212 0.000 0.713 193 E CB -1.307 28.496 29.700 0.172 0.000 1.178 193 E HN 0.940 nan 8.360 nan 0.000 0.370 194 G N -1.662 107.303 108.800 0.275 0.000 2.195 194 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.224 194 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.224 194 G C -0.198 174.715 174.900 0.021 0.000 0.990 194 G CA 0.197 45.413 45.100 0.192 0.000 0.639 194 G HN 0.283 nan 8.290 nan 0.000 0.514 195 Y N -0.345 120.084 120.300 0.215 0.000 2.567 195 Y HA 0.814 5.363 4.550 -0.001 0.000 0.333 195 Y C 0.371 176.360 175.900 0.148 0.000 1.106 195 Y CA -0.967 57.234 58.100 0.168 0.000 1.157 195 Y CB 1.812 40.336 38.460 0.108 0.000 1.277 195 Y HN 0.285 nan 8.280 nan 0.000 0.490 196 I N 1.417 122.106 120.570 0.197 0.000 2.607 196 I HA 0.486 4.655 4.170 -0.001 0.000 0.290 196 I C -1.349 174.724 176.117 -0.074 0.000 1.129 196 I CA -0.813 60.381 61.300 -0.176 0.000 1.042 196 I CB 1.339 38.981 38.000 -0.597 0.000 1.242 196 I HN 0.596 nan 8.210 nan 0.000 0.421 197 R N 7.896 128.337 120.500 -0.098 0.000 2.198 197 R HA 0.553 4.893 4.340 -0.001 0.000 0.339 197 R C -0.979 175.385 176.300 0.107 0.000 1.020 197 R CA -0.448 55.642 56.100 -0.017 0.000 0.864 197 R CB 1.314 31.383 30.300 -0.385 0.000 1.105 197 R HN 0.595 nan 8.270 nan 0.000 0.463 198 M N 1.960 121.737 119.600 0.296 0.000 2.300 198 M HA 0.340 4.820 4.480 -0.001 0.000 0.348 198 M C 0.274 176.845 176.300 0.452 0.000 1.151 198 M CA -0.744 54.812 55.300 0.427 0.000 1.046 198 M CB 1.993 34.882 32.600 0.481 0.000 1.647 198 M HN 0.593 nan 8.290 nan 0.000 0.451 199 A N 3.201 126.239 122.820 0.362 0.000 2.580 199 A HA 0.096 4.416 4.320 -0.001 0.000 0.244 199 A C 0.015 177.753 177.584 0.256 0.000 1.045 199 A CA 0.521 52.677 52.037 0.198 0.000 0.761 199 A CB -0.064 18.916 19.000 -0.034 0.000 0.962 199 A HN 0.906 nan 8.150 nan 0.000 0.512 200 R N 2.625 123.144 120.500 0.031 0.000 2.664 200 R HA 0.376 4.715 4.340 -0.001 0.000 0.286 200 R C -0.168 176.086 176.300 -0.078 0.000 0.967 200 R CA -0.528 55.467 56.100 -0.175 0.000 0.933 200 R CB 0.491 30.274 30.300 -0.862 0.000 1.146 200 R HN 0.813 nan 8.270 nan 0.000 0.468 201 N N 1.854 120.569 118.700 0.026 0.000 2.740 201 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 201 N C -1.131 174.401 175.510 0.037 0.000 1.062 201 N CA 1.021 54.082 53.050 0.019 0.000 0.704 201 N CB -0.614 37.828 38.487 -0.073 0.000 0.968 201 N HN 0.504 nan 8.380 nan 0.000 0.547 202 K N 0.145 120.611 120.400 0.109 0.000 3.167 202 K HA 0.409 4.729 4.320 -0.001 0.000 0.208 202 K C 0.666 177.379 176.600 0.189 0.000 1.159 202 K CA 0.468 56.827 56.287 0.120 0.000 1.018 202 K CB 0.036 32.611 32.500 0.126 0.000 0.927 202 K HN 0.330 nan 8.250 nan 0.000 0.476 203 G N 2.131 111.014 108.800 0.139 0.000 2.314 203 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.292 203 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.292 203 G C -0.045 174.940 174.900 0.143 0.000 1.059 203 G CA 0.268 45.446 45.100 0.130 0.000 0.982 203 G HN 0.581 nan 8.290 nan 0.000 0.505 204 N N -0.635 118.155 118.700 0.150 0.000 2.714 204 N HA -0.230 4.509 4.740 -0.001 0.000 0.253 204 N C 0.181 175.782 175.510 0.153 0.000 1.024 204 N CA 1.387 54.505 53.050 0.113 0.000 0.726 204 N CB -1.803 36.680 38.487 -0.007 0.000 0.908 204 N HN 0.971 nan 8.380 nan 0.000 0.542 205 H N 0.682 119.840 119.070 0.147 0.000 3.107 205 H HA 0.063 4.619 4.556 -0.001 0.000 0.301 205 H C 0.944 176.350 175.328 0.130 0.000 0.981 205 H CA 1.606 57.740 56.048 0.144 0.000 1.443 205 H CB 0.186 30.075 29.762 0.213 0.000 1.479 205 H HN 0.628 nan 8.280 nan 0.000 0.564 206 c N 3.128 121.516 118.600 -0.353 0.000 4.326 206 c HA -0.206 4.363 4.570 -0.001 0.000 0.284 206 c C 1.635 175.705 174.090 -0.034 0.000 1.419 206 c CA 0.991 57.201 56.329 -0.198 0.000 1.920 206 c CB -2.379 40.047 42.510 -0.140 0.000 1.306 206 c HN 1.264 nan 8.230 nan 0.000 0.786 207 G N -0.418 108.372 108.800 -0.016 0.000 2.179 207 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.257 207 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.257 207 G C 0.584 175.447 174.900 -0.061 0.000 1.010 207 G CA 0.562 45.647 45.100 -0.025 0.000 0.736 207 G HN 1.008 nan 8.290 nan 0.000 0.513 208 I N -0.170 120.373 120.570 -0.044 0.000 2.335 208 I HA 0.024 4.193 4.170 -0.001 0.000 0.251 208 I C 2.427 178.400 176.117 -0.240 0.000 1.129 208 I CA 2.337 63.568 61.300 -0.114 0.000 1.402 208 I CB 0.044 37.988 38.000 -0.093 0.000 1.069 208 I HN 0.430 nan 8.210 nan 0.000 0.424 209 A N -1.335 121.332 122.820 -0.256 0.000 2.423 209 A HA 0.191 4.510 4.320 -0.001 0.000 0.246 209 A C 2.020 179.327 177.584 -0.461 0.000 1.278 209 A CA 0.305 52.152 52.037 -0.318 0.000 0.903 209 A CB -0.218 18.637 19.000 -0.242 0.000 0.997 209 A HN 0.355 nan 8.150 nan 0.000 0.510 210 S N -0.351 115.039 115.700 -0.516 0.000 2.355 210 S HA 0.056 4.525 4.470 -0.001 0.000 0.222 210 S C 0.068 174.134 174.600 -0.890 0.000 1.031 210 S CA 1.087 58.695 58.200 -0.988 0.000 0.993 210 S CB -0.244 62.631 63.200 -0.542 0.000 0.859 210 S HN 0.568 nan 8.310 nan 0.000 0.453 211 F N 1.533 121.444 119.950 -0.064 0.000 2.646 211 F HA 0.402 4.929 4.527 -0.001 0.000 0.336 211 F C -2.949 172.855 175.800 0.007 0.000 1.437 211 F CA -2.071 55.942 58.000 0.021 0.000 1.142 211 F CB 1.143 40.186 39.000 0.071 0.000 1.530 211 F HN -0.036 nan 8.300 nan 0.000 0.591 212 P HA 0.464 nan 4.420 nan 0.000 0.288 212 P C -0.588 176.812 177.300 0.166 0.000 1.267 212 P CA -0.432 62.719 63.100 0.086 0.000 0.815 212 P CB 1.885 33.580 31.700 -0.008 0.000 0.989 213 S N 1.276 117.107 115.700 0.217 0.000 2.550 213 S HA 0.806 5.276 4.470 -0.001 0.000 0.270 213 S C -1.556 173.237 174.600 0.321 0.000 1.145 213 S CA -0.788 57.571 58.200 0.265 0.000 0.852 213 S CB 1.127 64.532 63.200 0.342 0.000 1.119 213 S HN 0.525 nan 8.310 nan 0.000 0.465 214 Y N -1.085 119.270 120.300 0.091 0.000 2.504 214 Y HA 0.900 5.449 4.550 -0.001 0.000 0.344 214 Y C -3.407 172.288 175.900 -0.342 0.000 1.023 214 Y CA -2.436 55.589 58.100 -0.125 0.000 1.020 214 Y CB 1.524 39.925 38.460 -0.097 0.000 1.282 214 Y HN 0.581 nan 8.280 nan 0.000 0.454 215 P HA 0.475 nan 4.420 nan 0.000 0.283 215 P C -1.316 175.866 177.300 -0.198 0.000 1.278 215 P CA -0.338 62.386 63.100 -0.627 0.000 0.834 215 P CB 2.555 33.649 31.700 -1.009 0.000 1.150 216 E N -0.211 119.903 120.200 -0.143 0.000 2.393 216 E HA 0.575 4.925 4.350 -0.001 0.000 0.273 216 E C -0.534 176.039 176.600 -0.046 0.000 0.918 216 E CA -0.734 55.640 56.400 -0.044 0.000 0.773 216 E CB 2.025 31.726 29.700 0.001 0.000 1.275 216 E HN 0.346 nan 8.360 nan 0.000 0.451 217 I N 0.000 120.557 120.570 -0.022 0.000 2.984 217 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 217 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 217 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494