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 2yvu_1_B DATA FIRST_RESID 8 DATA SEQUENCE KCIEKGIVVW LTGLPGSGKT TIATRLADLL QKEGYRVEVL DGDWARTTVS DATA SEQUENCE EGAGFTREER LRHLKRIAWI ARLLARNGVI VICSFVSPYK QARNMVRRIV DATA SEQUENCE EEEGIPFLEI YVKASLEEVI RRDPKGLYKK ALKGEXXXXX XXTDPYEPPE DATA SEQUENCE NPQLVLDTES NTIEHNVSYL YSLVKAVIE 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.572 176.600 -0.047 0.000 0.988 8 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 8 K CB 0.000 32.311 32.500 -0.315 0.000 1.064 9 C N 3.720 123.012 119.300 -0.014 0.000 3.002 9 C HA 0.472 4.931 4.460 -0.001 0.000 0.248 9 C C -0.283 174.730 174.990 0.038 0.000 1.153 9 C CA -0.604 58.424 59.018 0.017 0.000 1.502 9 C CB -1.497 26.248 27.740 0.009 0.000 1.805 9 C HN 0.654 nan 8.230 nan 0.000 0.450 10 I N 1.023 121.636 120.570 0.071 0.000 2.472 10 I HA 0.523 4.692 4.170 -0.001 0.000 0.290 10 I C 1.096 177.245 176.117 0.054 0.000 1.016 10 I CA -0.092 61.254 61.300 0.077 0.000 1.348 10 I CB 0.986 39.061 38.000 0.124 0.000 1.417 10 I HN 0.318 nan 8.210 nan 0.000 0.521 11 E N 2.777 123.002 120.200 0.041 0.000 2.023 11 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 11 E C -0.118 176.501 176.600 0.031 0.000 1.003 11 E CA 1.851 58.270 56.400 0.031 0.000 0.809 11 E CB 0.164 29.878 29.700 0.025 0.000 0.755 11 E HN 0.495 nan 8.360 nan 0.000 0.449 12 K N -1.063 119.354 120.400 0.028 0.000 2.316 12 K HA 0.523 4.842 4.320 -0.001 0.000 0.251 12 K C -0.140 176.471 176.600 0.017 0.000 0.934 12 K CA -0.188 56.112 56.287 0.021 0.000 0.802 12 K CB 2.033 34.541 32.500 0.013 0.000 1.171 12 K HN 0.139 nan 8.250 nan 0.000 0.426 13 G N 1.748 110.556 108.800 0.014 0.000 2.695 13 G HA2 0.733 4.692 3.960 -0.001 0.000 0.213 13 G HA3 0.733 4.692 3.960 -0.001 0.000 0.213 13 G C -0.432 174.460 174.900 -0.013 0.000 1.406 13 G CA -0.551 44.547 45.100 -0.003 0.000 1.049 13 G HN 0.651 nan 8.290 nan 0.000 0.573 14 I N -3.957 116.600 120.570 -0.021 0.000 3.195 14 I HA 0.722 4.891 4.170 -0.001 0.000 0.313 14 I C -1.473 174.647 176.117 0.005 0.000 1.237 14 I CA -1.241 60.051 61.300 -0.013 0.000 0.963 14 I CB 2.152 40.122 38.000 -0.049 0.000 1.278 14 I HN 0.268 nan 8.210 nan 0.000 0.460 15 V N 3.233 123.163 119.914 0.028 0.000 2.409 15 V HA 0.416 4.535 4.120 -0.001 0.000 0.291 15 V C -0.227 175.826 176.094 -0.068 0.000 1.020 15 V CA -0.617 61.715 62.300 0.053 0.000 0.848 15 V CB 1.678 33.628 31.823 0.211 0.000 0.990 15 V HN 0.506 nan 8.190 nan 0.000 0.430 16 V N 4.672 124.556 119.914 -0.050 0.000 2.347 16 V HA 0.347 4.467 4.120 -0.001 0.000 0.280 16 V C -0.478 175.588 176.094 -0.046 0.000 1.021 16 V CA -0.532 61.711 62.300 -0.095 0.000 0.847 16 V CB 1.544 33.326 31.823 -0.069 0.000 0.990 16 V HN 0.900 nan 8.190 nan 0.000 0.444 17 W N 7.296 128.390 121.300 -0.343 0.000 2.278 17 W HA 0.522 5.182 4.660 -0.001 0.000 0.317 17 W C -1.231 175.263 176.519 -0.041 0.000 1.030 17 W CA -0.892 56.341 57.345 -0.187 0.000 1.334 17 W CB 1.427 30.686 29.460 -0.335 0.000 1.215 17 W HN 0.444 nan 8.180 nan 0.000 0.405 18 L N 6.082 127.191 121.223 -0.191 0.000 2.260 18 L HA 0.258 4.597 4.340 -0.001 0.000 0.289 18 L C 0.681 177.532 176.870 -0.031 0.000 1.057 18 L CA 0.121 54.922 54.840 -0.064 0.000 0.811 18 L CB 1.197 43.191 42.059 -0.109 0.000 1.184 18 L HN 0.207 nan 8.230 nan 0.000 0.429 19 T N 2.199 116.893 114.554 0.235 0.000 2.863 19 T HA 0.874 5.223 4.350 -0.001 0.000 0.285 19 T C -0.313 174.603 174.700 0.359 0.000 1.009 19 T CA -0.193 62.133 62.100 0.376 0.000 0.989 19 T CB 1.744 70.964 68.868 0.587 0.000 1.004 19 T HN 0.875 nan 8.240 nan 0.000 0.455 20 G N 2.781 111.719 108.800 0.230 0.000 2.340 20 G HA2 0.364 4.323 3.960 -0.001 0.000 0.300 20 G HA3 0.364 4.323 3.960 -0.001 0.000 0.300 20 G C -1.366 173.391 174.900 -0.239 0.000 1.488 20 G CA -1.028 44.011 45.100 -0.102 0.000 0.878 20 G HN 0.923 nan 8.290 nan 0.000 0.618 21 L N 0.766 121.742 121.223 -0.411 0.000 2.516 21 L HA 0.214 4.553 4.340 -0.001 0.000 0.288 21 L C -1.800 175.013 176.870 -0.096 0.000 1.246 21 L CA -1.009 53.694 54.840 -0.228 0.000 0.844 21 L CB 0.196 42.139 42.059 -0.194 0.000 1.106 21 L HN 0.245 nan 8.230 nan 0.000 0.509 22 P HA 0.100 nan 4.420 nan 0.000 0.271 22 P C 0.680 177.958 177.300 -0.036 0.000 1.216 22 P CA 0.670 63.756 63.100 -0.023 0.000 0.776 22 P CB 0.988 32.688 31.700 -0.000 0.000 0.881 23 G N 2.061 110.838 108.800 -0.037 0.000 2.217 23 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.246 23 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.246 23 G C 1.151 176.020 174.900 -0.051 0.000 0.990 23 G CA 0.519 45.595 45.100 -0.039 0.000 0.627 23 G HN 0.593 nan 8.290 nan 0.000 0.522 24 S N 0.253 115.914 115.700 -0.064 0.000 2.555 24 S HA 0.374 4.844 4.470 -0.001 0.000 0.230 24 S C 2.175 176.734 174.600 -0.069 0.000 0.978 24 S CA 1.386 59.540 58.200 -0.076 0.000 0.934 24 S CB -0.072 63.069 63.200 -0.098 0.000 0.766 24 S HN 2.419 nan 8.310 nan 0.000 0.533 25 G N 1.510 110.273 108.800 -0.061 0.000 2.149 25 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.235 25 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.235 25 G C 0.664 175.526 174.900 -0.063 0.000 1.018 25 G CA 0.393 45.458 45.100 -0.060 0.000 0.728 25 G HN 0.516 nan 8.290 nan 0.000 0.508 26 K N -0.637 119.723 120.400 -0.067 0.000 2.032 26 K HA -0.103 4.216 4.320 -0.001 0.000 0.209 26 K C 2.576 179.123 176.600 -0.089 0.000 1.048 26 K CA 1.911 58.154 56.287 -0.074 0.000 0.927 26 K CB -0.321 32.131 32.500 -0.080 0.000 0.712 26 K HN 0.366 nan 8.250 nan 0.000 0.441 27 T N 0.757 115.253 114.554 -0.097 0.000 2.788 27 T HA -0.102 4.247 4.350 -0.001 0.000 0.268 27 T C 1.897 176.550 174.700 -0.079 0.000 1.044 27 T CA 1.666 63.704 62.100 -0.102 0.000 1.139 27 T CB -0.273 68.536 68.868 -0.099 0.000 0.867 27 T HN 0.289 nan 8.240 nan 0.000 0.454 28 T N 1.994 116.508 114.554 -0.066 0.000 2.821 28 T HA 0.079 4.429 4.350 -0.001 0.000 0.267 28 T C 1.958 176.625 174.700 -0.056 0.000 1.046 28 T CA 0.745 62.810 62.100 -0.058 0.000 1.139 28 T CB -0.312 68.523 68.868 -0.054 0.000 0.871 28 T HN 0.331 nan 8.240 nan 0.000 0.454 29 I N 1.344 121.880 120.570 -0.057 0.000 2.179 29 I HA -0.169 4.000 4.170 -0.001 0.000 0.242 29 I C 2.950 179.041 176.117 -0.044 0.000 1.088 29 I CA 1.089 62.361 61.300 -0.047 0.000 1.357 29 I CB -0.507 37.468 38.000 -0.043 0.000 1.051 29 I HN 0.187 nan 8.210 nan 0.000 0.409 30 A N 0.463 123.246 122.820 -0.061 0.000 1.883 30 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 30 A C 2.385 179.935 177.584 -0.056 0.000 1.186 30 A CA 2.667 54.663 52.037 -0.068 0.000 0.624 30 A CB -1.214 17.722 19.000 -0.105 0.000 0.822 30 A HN 0.403 nan 8.150 nan 0.000 0.444 31 T N -0.273 114.246 114.554 -0.059 0.000 2.746 31 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 31 T C 2.036 176.716 174.700 -0.035 0.000 1.039 31 T CA 1.600 63.671 62.100 -0.049 0.000 1.142 31 T CB -0.249 68.590 68.868 -0.049 0.000 0.866 31 T HN 0.536 nan 8.240 nan 0.000 0.444 32 R N 0.264 120.743 120.500 -0.035 0.000 2.090 32 R HA 0.063 4.402 4.340 -0.001 0.000 0.228 32 R C 2.386 178.680 176.300 -0.010 0.000 1.110 32 R CA 0.724 56.806 56.100 -0.030 0.000 0.973 32 R CB -0.578 29.697 30.300 -0.041 0.000 0.869 32 R HN 0.230 nan 8.270 nan 0.000 0.440 33 L N 1.169 122.393 121.223 0.002 0.000 2.017 33 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 33 L C 2.273 179.170 176.870 0.046 0.000 1.073 33 L CA 1.952 56.818 54.840 0.042 0.000 0.745 33 L CB -0.784 41.293 42.059 0.031 0.000 0.894 33 L HN 0.121 nan 8.230 nan 0.000 0.432 34 A N -0.827 122.000 122.820 0.011 0.000 1.908 34 A HA -0.297 4.022 4.320 -0.001 0.000 0.218 34 A C 2.103 179.704 177.584 0.029 0.000 1.181 34 A CA 1.962 54.006 52.037 0.012 0.000 0.627 34 A CB -1.066 17.922 19.000 -0.019 0.000 0.818 34 A HN 0.586 nan 8.150 nan 0.000 0.445 35 D N -0.669 119.740 120.400 0.015 0.000 2.097 35 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 35 D C 1.819 178.140 176.300 0.034 0.000 0.989 35 D CA 0.969 54.977 54.000 0.013 0.000 0.827 35 D CB -0.092 40.703 40.800 -0.008 0.000 0.966 35 D HN 0.186 nan 8.370 nan 0.000 0.456 36 L N 0.276 121.525 121.223 0.042 0.000 2.012 36 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 36 L C 2.520 179.494 176.870 0.173 0.000 1.073 36 L CA 1.299 56.180 54.840 0.068 0.000 0.748 36 L CB -1.230 40.857 42.059 0.047 0.000 0.891 36 L HN 0.282 nan 8.230 nan 0.000 0.431 37 L N -1.166 120.178 121.223 0.202 0.000 2.093 37 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 37 L C 2.646 179.670 176.870 0.257 0.000 1.085 37 L CA 0.913 55.920 54.840 0.278 0.000 0.755 37 L CB -0.441 41.715 42.059 0.162 0.000 0.904 37 L HN 0.354 nan 8.230 nan 0.000 0.435 38 Q N -0.111 119.774 119.800 0.142 0.000 2.079 38 Q HA -0.168 4.171 4.340 -0.001 0.000 0.200 38 Q C 2.129 178.166 176.000 0.061 0.000 0.974 38 Q CA 0.997 56.855 55.803 0.092 0.000 0.840 38 Q CB -0.034 28.734 28.738 0.050 0.000 0.898 38 Q HN 0.302 nan 8.270 nan 0.000 0.430 39 K N 1.031 121.466 120.400 0.059 0.000 2.211 39 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 39 K C 1.348 177.965 176.600 0.029 0.000 1.047 39 K CA 1.121 57.428 56.287 0.034 0.000 0.935 39 K CB -0.026 32.490 32.500 0.028 0.000 0.728 39 K HN 0.388 nan 8.250 nan 0.000 0.452 40 E N -0.737 119.500 120.200 0.062 0.000 2.479 40 E HA 0.063 4.412 4.350 -0.001 0.000 0.193 40 E C 0.620 177.127 176.600 -0.156 0.000 1.049 40 E CA 0.300 56.705 56.400 0.009 0.000 0.870 40 E CB 0.345 30.128 29.700 0.137 0.000 0.944 40 E HN 0.445 nan 8.360 nan 0.000 0.492 41 G N 0.663 109.395 108.800 -0.114 0.000 2.159 41 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.227 41 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.227 41 G C -0.315 174.457 174.900 -0.213 0.000 0.986 41 G CA -0.405 44.592 45.100 -0.173 0.000 0.651 41 G HN 0.166 nan 8.290 nan 0.000 0.523 42 Y N 0.229 120.537 120.300 0.013 0.000 2.304 42 Y HA 0.673 5.222 4.550 -0.001 0.000 0.327 42 Y C 1.177 177.078 175.900 0.003 0.000 1.209 42 Y CA -0.713 57.391 58.100 0.008 0.000 1.299 42 Y CB 0.666 39.130 38.460 0.008 0.000 1.249 42 Y HN 0.102 nan 8.280 nan 0.000 0.519 43 R N 1.284 121.890 120.500 0.177 0.000 2.347 43 R HA 0.499 4.838 4.340 -0.001 0.000 0.304 43 R C -1.385 174.966 176.300 0.084 0.000 1.072 43 R CA -0.071 56.084 56.100 0.093 0.000 0.980 43 R CB 0.222 30.564 30.300 0.070 0.000 0.986 43 R HN 0.447 nan 8.270 nan 0.000 0.448 44 V N 3.192 123.134 119.914 0.046 0.000 2.841 44 V HA 0.460 4.579 4.120 -0.001 0.000 0.310 44 V C -0.647 175.431 176.094 -0.027 0.000 1.090 44 V CA -0.872 61.436 62.300 0.014 0.000 0.930 44 V CB 2.342 34.178 31.823 0.022 0.000 1.014 44 V HN 0.634 nan 8.190 nan 0.000 0.425 45 E N 2.182 122.350 120.200 -0.054 0.000 2.275 45 E HA 0.538 4.887 4.350 -0.001 0.000 0.270 45 E C -1.473 175.049 176.600 -0.131 0.000 0.882 45 E CA -0.505 55.828 56.400 -0.112 0.000 0.758 45 E CB 2.723 32.345 29.700 -0.129 0.000 1.195 45 E HN 0.376 nan 8.360 nan 0.000 0.419 46 V N 4.216 124.023 119.914 -0.178 0.000 2.394 46 V HA 0.426 4.545 4.120 -0.001 0.000 0.282 46 V C -0.088 175.843 176.094 -0.270 0.000 1.031 46 V CA -0.561 61.633 62.300 -0.176 0.000 0.881 46 V CB 1.040 32.775 31.823 -0.147 0.000 0.982 46 V HN 0.439 nan 8.190 nan 0.000 0.451 47 L N 5.726 126.834 121.223 -0.191 0.000 2.333 47 L HA 0.722 5.061 4.340 -0.001 0.000 0.280 47 L C -0.769 176.016 176.870 -0.141 0.000 1.004 47 L CA -0.525 54.243 54.840 -0.121 0.000 0.820 47 L CB 1.860 43.984 42.059 0.108 0.000 1.247 47 L HN 0.809 nan 8.230 nan 0.000 0.416 48 D N 1.031 121.348 120.400 -0.138 0.000 2.610 48 D HA 0.387 5.027 4.640 -0.001 0.000 0.271 48 D C 0.881 176.994 176.300 -0.313 0.000 1.174 48 D CA -0.457 53.145 54.000 -0.663 0.000 0.949 48 D CB 1.352 41.939 40.800 -0.354 0.000 1.430 48 D HN 0.342 nan 8.370 nan 0.000 0.467 49 G N -0.498 108.064 108.800 -0.396 0.000 2.418 49 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 49 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 49 G C 0.913 175.881 174.900 0.112 0.000 1.158 49 G CA 0.925 46.086 45.100 0.102 0.000 0.771 49 G HN 0.529 nan 8.290 nan 0.000 0.545 50 D N -0.402 120.032 120.400 0.056 0.000 2.104 50 D HA -0.134 4.506 4.640 -0.001 0.000 0.194 50 D C 1.807 178.178 176.300 0.119 0.000 0.994 50 D CA 1.033 55.076 54.000 0.072 0.000 0.830 50 D CB -0.355 40.477 40.800 0.053 0.000 0.959 50 D HN 0.512 nan 8.370 nan 0.000 0.452 51 W N 1.783 123.088 121.300 0.008 0.000 2.354 51 W HA -0.145 4.514 4.660 -0.002 0.000 0.315 51 W C 2.350 178.923 176.519 0.091 0.000 1.206 51 W CA 2.455 59.824 57.345 0.041 0.000 1.290 51 W CB -0.698 28.783 29.460 0.036 0.000 1.152 51 W HN -0.034 nan 8.180 nan 0.000 0.489 52 A N 0.959 123.766 122.820 -0.021 0.000 1.892 52 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 52 A C 2.080 179.533 177.584 -0.219 0.000 1.188 52 A CA 2.102 53.996 52.037 -0.240 0.000 0.631 52 A CB -1.015 18.221 19.000 0.392 0.000 0.822 52 A HN 0.422 nan 8.150 nan 0.000 0.447 53 R N -1.631 118.819 120.500 -0.083 0.000 2.139 53 R HA -0.144 4.195 4.340 -0.001 0.000 0.243 53 R C 2.101 178.326 176.300 -0.124 0.000 1.145 53 R CA 1.780 57.826 56.100 -0.090 0.000 0.976 53 R CB -0.408 29.877 30.300 -0.025 0.000 0.866 53 R HN 0.579 nan 8.270 nan 0.000 0.449 54 T N -1.221 113.232 114.554 -0.167 0.000 3.060 54 T HA 0.026 4.375 4.350 -0.001 0.000 0.249 54 T C 1.339 175.908 174.700 -0.218 0.000 1.079 54 T CA 1.051 63.061 62.100 -0.151 0.000 1.013 54 T CB 0.227 69.035 68.868 -0.100 0.000 0.975 54 T HN 0.507 nan 8.240 nan 0.000 0.518 55 T N -0.954 113.368 114.554 -0.386 0.000 3.518 55 T HA 0.166 4.515 4.350 -0.001 0.000 0.211 55 T C 1.812 176.323 174.700 -0.315 0.000 0.940 55 T CA 0.850 62.703 62.100 -0.410 0.000 1.307 55 T CB -0.569 67.853 68.868 -0.743 0.000 1.392 55 T HN 0.116 nan 8.240 nan 0.000 0.382 56 V N -0.115 119.542 119.914 -0.428 0.000 3.052 56 V HA 0.374 4.493 4.120 -0.001 0.000 0.254 56 V C 1.641 177.684 176.094 -0.086 0.000 1.100 56 V CA 1.172 63.361 62.300 -0.184 0.000 1.112 56 V CB -0.348 31.418 31.823 -0.096 0.000 0.738 56 V HN 0.493 nan 8.190 nan 0.000 0.469 57 S N 0.091 115.730 115.700 -0.102 0.000 2.664 57 S HA 0.276 4.745 4.470 -0.001 0.000 0.245 57 S C 0.452 174.990 174.600 -0.103 0.000 1.019 57 S CA -0.385 57.799 58.200 -0.026 0.000 0.996 57 S CB -0.216 63.054 63.200 0.115 0.000 0.878 57 S HN 0.791 nan 8.310 nan 0.000 0.493 58 E N 1.497 121.627 120.200 -0.115 0.000 2.417 58 E HA 0.343 4.693 4.350 -0.001 0.000 0.261 58 E C 0.521 177.068 176.600 -0.087 0.000 1.000 58 E CA 0.364 56.702 56.400 -0.104 0.000 0.919 58 E CB 0.032 29.674 29.700 -0.096 0.000 0.955 58 E HN 0.392 nan 8.360 nan 0.000 0.455 59 G N 3.106 111.851 108.800 -0.092 0.000 2.325 59 G HA2 0.209 4.168 3.960 -0.001 0.000 0.214 59 G HA3 0.209 4.168 3.960 -0.001 0.000 0.214 59 G C 0.341 175.171 174.900 -0.116 0.000 1.087 59 G CA -0.292 44.759 45.100 -0.081 0.000 0.811 59 G HN 1.065 nan 8.290 nan 0.000 0.486 60 A N -0.516 122.221 122.820 -0.139 0.000 5.835 60 A HA 0.451 4.770 4.320 -0.001 0.000 0.405 60 A C 2.059 179.416 177.584 -0.379 0.000 1.759 60 A CA 2.518 54.423 52.037 -0.221 0.000 1.132 60 A CB -1.259 17.717 19.000 -0.041 0.000 1.382 60 A HN 3.034 nan 8.150 nan 0.000 0.498 61 G N -4.667 103.903 108.800 -0.384 0.000 3.445 61 G HA2 0.313 4.272 3.960 -0.001 0.000 0.686 61 G HA3 0.313 4.272 3.960 -0.001 0.000 0.686 61 G C -0.419 174.114 174.900 -0.612 0.000 1.113 61 G CA 0.353 45.261 45.100 -0.320 0.000 0.974 61 G HN 1.851 nan 8.290 nan 0.000 0.492 62 F N 0.992 120.954 119.950 0.020 0.000 2.798 62 F HA 0.303 4.829 4.527 -0.002 0.000 0.328 62 F C 1.766 177.597 175.800 0.051 0.000 1.098 62 F CA 0.328 58.351 58.000 0.038 0.000 1.172 62 F CB 0.841 39.863 39.000 0.036 0.000 1.072 62 F HN 0.699 nan 8.300 nan 0.000 0.555 63 T N -0.219 114.418 114.554 0.139 0.000 2.903 63 T HA 0.069 4.418 4.350 -0.001 0.000 0.314 63 T C 1.580 176.328 174.700 0.080 0.000 1.078 63 T CA -0.092 62.066 62.100 0.096 0.000 1.114 63 T CB 0.963 69.860 68.868 0.049 0.000 0.987 63 T HN 0.314 nan 8.240 nan 0.000 0.548 64 R N 1.051 121.583 120.500 0.053 0.000 2.152 64 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 64 R C 2.466 178.768 176.300 0.003 0.000 1.117 64 R CA 1.585 57.695 56.100 0.016 0.000 0.981 64 R CB -0.156 30.090 30.300 -0.090 0.000 0.870 64 R HN 0.851 nan 8.270 nan 0.000 0.451 65 E N 0.841 121.041 120.200 -0.001 0.000 2.077 65 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 65 E C 1.514 178.120 176.600 0.009 0.000 0.989 65 E CA 1.011 57.409 56.400 -0.004 0.000 0.800 65 E CB 0.218 29.914 29.700 -0.007 0.000 0.746 65 E HN 0.258 nan 8.360 nan 0.000 0.452 66 E N 0.568 120.774 120.200 0.009 0.000 2.028 66 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 66 E C 2.225 178.845 176.600 0.033 0.000 0.988 66 E CA 0.808 57.206 56.400 -0.004 0.000 0.799 66 E CB -0.275 29.392 29.700 -0.054 0.000 0.755 66 E HN 0.219 nan 8.360 nan 0.000 0.447 67 R N 0.568 121.104 120.500 0.061 0.000 2.120 67 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 67 R C 2.415 178.820 176.300 0.174 0.000 1.123 67 R CA 0.807 56.997 56.100 0.151 0.000 0.975 67 R CB -0.195 30.230 30.300 0.208 0.000 0.866 67 R HN 0.065 nan 8.270 nan 0.000 0.446 68 L N 0.989 122.270 121.223 0.097 0.000 2.056 68 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 68 L C 2.276 179.176 176.870 0.050 0.000 1.078 68 L CA 1.673 56.548 54.840 0.059 0.000 0.749 68 L CB -0.384 41.684 42.059 0.014 0.000 0.901 68 L HN 0.084 nan 8.230 nan 0.000 0.433 69 R N -1.663 118.870 120.500 0.055 0.000 2.092 69 R HA -0.210 4.129 4.340 -0.001 0.000 0.231 69 R C 2.319 178.666 176.300 0.079 0.000 1.119 69 R CA 1.425 57.554 56.100 0.049 0.000 0.970 69 R CB -0.407 29.913 30.300 0.033 0.000 0.864 69 R HN 0.573 nan 8.270 nan 0.000 0.440 70 H N 0.561 119.632 119.070 0.002 0.000 2.326 70 H HA -0.038 4.517 4.556 -0.001 0.000 0.301 70 H C 1.868 177.200 175.328 0.007 0.000 1.081 70 H CA 1.603 57.653 56.048 0.003 0.000 1.334 70 H CB -0.250 29.509 29.762 -0.004 0.000 1.385 70 H HN 0.077 nan 8.280 nan 0.000 0.504 71 L N 0.128 121.258 121.223 -0.155 0.000 2.141 71 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 71 L C 2.675 179.472 176.870 -0.122 0.000 1.094 71 L CA 1.558 56.273 54.840 -0.209 0.000 0.763 71 L CB -0.389 41.651 42.059 -0.031 0.000 0.908 71 L HN 0.329 nan 8.230 nan 0.000 0.437 72 K N 0.645 121.022 120.400 -0.039 0.000 2.097 72 K HA -0.216 4.103 4.320 -0.001 0.000 0.205 72 K C 2.300 178.981 176.600 0.134 0.000 1.050 72 K CA 1.115 57.425 56.287 0.039 0.000 0.938 72 K CB 0.058 32.604 32.500 0.077 0.000 0.718 72 K HN 0.110 nan 8.250 nan 0.000 0.442 73 R N 0.546 121.091 120.500 0.076 0.000 2.066 73 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 73 R C 2.094 178.470 176.300 0.128 0.000 1.131 73 R CA 1.321 57.491 56.100 0.117 0.000 0.955 73 R CB -0.128 30.213 30.300 0.068 0.000 0.851 73 R HN 0.155 nan 8.270 nan 0.000 0.432 74 I N 1.309 121.877 120.570 -0.004 0.000 2.179 74 I HA -0.206 3.963 4.170 -0.001 0.000 0.242 74 I C 2.544 178.739 176.117 0.129 0.000 1.088 74 I CA 1.565 62.885 61.300 0.033 0.000 1.357 74 I CB -1.596 36.265 38.000 -0.231 0.000 1.051 74 I HN 0.319 nan 8.210 nan 0.000 0.409 75 A N -0.153 122.703 122.820 0.061 0.000 1.908 75 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 75 A C 2.219 179.768 177.584 -0.058 0.000 1.181 75 A CA 1.710 53.732 52.037 -0.025 0.000 0.627 75 A CB -1.233 17.647 19.000 -0.200 0.000 0.818 75 A HN 0.516 nan 8.150 nan 0.000 0.445 76 W N -0.211 121.096 121.300 0.012 0.000 2.388 76 W HA -0.039 4.620 4.660 -0.001 0.000 0.294 76 W C 2.073 178.624 176.519 0.054 0.000 1.212 76 W CA 1.108 58.465 57.345 0.021 0.000 1.271 76 W CB -0.164 29.301 29.460 0.007 0.000 1.126 76 W HN 0.269 nan 8.180 nan 0.000 0.535 77 I N -0.307 120.437 120.570 0.291 0.000 2.252 77 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 77 I C 2.544 178.764 176.117 0.171 0.000 1.102 77 I CA 1.302 62.744 61.300 0.238 0.000 1.385 77 I CB -0.901 37.255 38.000 0.261 0.000 1.064 77 I HN -0.066 nan 8.210 nan 0.000 0.414 78 A N 0.843 123.756 122.820 0.155 0.000 1.902 78 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 78 A C 2.421 180.050 177.584 0.075 0.000 1.181 78 A CA 1.777 53.891 52.037 0.128 0.000 0.623 78 A CB -0.637 18.481 19.000 0.197 0.000 0.818 78 A HN 0.363 nan 8.150 nan 0.000 0.443 79 R N -0.200 120.308 120.500 0.014 0.000 2.073 79 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 79 R C 1.959 178.275 176.300 0.026 0.000 1.134 79 R CA 1.671 57.734 56.100 -0.062 0.000 0.952 79 R CB -0.434 29.680 30.300 -0.310 0.000 0.850 79 R HN 0.511 nan 8.270 nan 0.000 0.433 80 L N 0.555 121.844 121.223 0.109 0.000 2.017 80 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 80 L C 2.525 179.448 176.870 0.088 0.000 1.073 80 L CA 1.285 56.203 54.840 0.129 0.000 0.745 80 L CB -0.528 41.635 42.059 0.173 0.000 0.894 80 L HN 0.289 nan 8.230 nan 0.000 0.432 81 L N -0.222 121.050 121.223 0.082 0.000 1.994 81 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 81 L C 2.906 179.804 176.870 0.046 0.000 1.071 81 L CA 1.349 56.225 54.840 0.059 0.000 0.745 81 L CB -0.778 41.310 42.059 0.049 0.000 0.892 81 L HN 0.234 nan 8.230 nan 0.000 0.431 82 A N 0.835 123.681 122.820 0.042 0.000 1.933 82 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 82 A C 2.320 179.921 177.584 0.028 0.000 1.175 82 A CA 1.760 53.816 52.037 0.031 0.000 0.628 82 A CB -0.654 18.364 19.000 0.031 0.000 0.814 82 A HN 0.555 nan 8.150 nan 0.000 0.444 83 R N -0.791 119.728 120.500 0.030 0.000 2.316 83 R HA 0.044 4.383 4.340 -0.001 0.000 0.202 83 R C 0.181 176.502 176.300 0.036 0.000 1.029 83 R CA 1.287 57.404 56.100 0.029 0.000 1.018 83 R CB -0.361 29.957 30.300 0.031 0.000 0.888 83 R HN 0.360 nan 8.270 nan 0.000 0.471 84 N N 0.367 119.091 118.700 0.041 0.000 2.273 84 N HA 0.097 4.836 4.740 -0.001 0.000 0.231 84 N C 0.125 175.658 175.510 0.039 0.000 1.134 84 N CA 0.711 53.786 53.050 0.041 0.000 0.856 84 N CB 1.504 40.019 38.487 0.045 0.000 1.068 84 N HN 0.553 nan 8.380 nan 0.000 0.510 85 G N -0.034 108.789 108.800 0.038 0.000 2.175 85 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.244 85 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.244 85 G C 0.053 174.984 174.900 0.051 0.000 0.982 85 G CA -0.013 45.114 45.100 0.045 0.000 0.641 85 G HN 0.176 nan 8.290 nan 0.000 0.527 86 V N 1.585 121.523 119.914 0.040 0.000 2.644 86 V HA 0.545 4.664 4.120 -0.001 0.000 0.295 86 V C 0.978 177.081 176.094 0.014 0.000 1.053 86 V CA -0.622 61.698 62.300 0.034 0.000 0.987 86 V CB 1.806 33.645 31.823 0.026 0.000 1.006 86 V HN 0.275 nan 8.190 nan 0.000 0.472 87 I N 4.184 124.754 120.570 -0.000 0.000 2.301 87 I HA 0.242 4.411 4.170 -0.001 0.000 0.292 87 I C -0.438 175.665 176.117 -0.024 0.000 1.046 87 I CA -0.201 61.075 61.300 -0.039 0.000 1.282 87 I CB 1.220 39.165 38.000 -0.092 0.000 1.409 87 I HN 0.300 nan 8.210 nan 0.000 0.484 88 V N 8.138 128.046 119.914 -0.011 0.000 2.370 88 V HA 0.385 4.504 4.120 -0.001 0.000 0.279 88 V C 0.185 176.276 176.094 -0.005 0.000 1.029 88 V CA -0.424 61.875 62.300 -0.001 0.000 0.870 88 V CB 1.411 33.258 31.823 0.041 0.000 0.984 88 V HN 0.469 nan 8.190 nan 0.000 0.451 89 I N 4.540 125.089 120.570 -0.035 0.000 2.330 89 I HA 0.392 4.561 4.170 -0.001 0.000 0.289 89 I C -0.376 175.695 176.117 -0.077 0.000 1.001 89 I CA -0.091 61.175 61.300 -0.057 0.000 1.193 89 I CB 1.222 39.179 38.000 -0.071 0.000 1.345 89 I HN 0.543 nan 8.210 nan 0.000 0.461 90 C N 3.967 123.211 119.300 -0.094 0.000 2.329 90 C HA 0.544 5.003 4.460 -0.001 0.000 0.329 90 C C 0.574 175.337 174.990 -0.378 0.000 1.275 90 C CA -0.579 58.344 59.018 -0.158 0.000 1.726 90 C CB 0.985 28.601 27.740 -0.207 0.000 2.291 90 C HN 0.750 nan 8.230 nan 0.000 0.514 91 S N 2.577 117.988 115.700 -0.483 0.000 2.669 91 S HA 0.819 5.288 4.470 -0.001 0.000 0.315 91 S C -1.271 172.872 174.600 -0.762 0.000 1.106 91 S CA -0.283 57.621 58.200 -0.493 0.000 1.107 91 S CB -0.072 62.912 63.200 -0.360 0.000 0.990 91 S HN 0.548 nan 8.310 nan 0.000 0.471 92 F N 3.055 122.819 119.950 -0.309 0.000 2.596 92 F HA 0.337 4.863 4.527 -0.001 0.000 0.311 92 F C 0.965 176.798 175.800 0.054 0.000 1.116 92 F CA -0.989 56.961 58.000 -0.083 0.000 0.957 92 F CB 1.441 40.399 39.000 -0.069 0.000 1.250 92 F HN 0.279 nan 8.300 nan 0.000 0.444 93 V N 0.896 120.977 119.914 0.279 0.000 2.282 93 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 93 V C 1.143 177.484 176.094 0.410 0.000 1.057 93 V CA 1.871 64.331 62.300 0.267 0.000 1.032 93 V CB -0.971 30.983 31.823 0.218 0.000 0.645 93 V HN 1.020 nan 8.190 nan 0.000 0.447 94 S N -0.556 115.419 115.700 0.458 0.000 3.247 94 S HA -0.155 4.314 4.470 -0.001 0.000 0.341 94 S C -0.745 174.057 174.600 0.337 0.000 0.924 94 S CA 0.685 59.168 58.200 0.473 0.000 1.323 94 S CB -1.802 61.836 63.200 0.729 0.000 0.918 94 S HN 0.684 nan 8.310 nan 0.000 0.523 95 P HA -0.092 nan 4.420 nan 0.000 0.220 95 P C 0.130 177.165 177.300 -0.442 0.000 1.148 95 P CA 1.099 64.136 63.100 -0.105 0.000 0.803 95 P CB -0.111 31.474 31.700 -0.191 0.000 0.782 96 Y N 0.346 120.645 120.300 -0.002 0.000 2.327 96 Y HA 0.251 4.800 4.550 -0.002 0.000 0.336 96 Y C 1.977 177.829 175.900 -0.081 0.000 1.035 96 Y CA -0.479 57.588 58.100 -0.054 0.000 1.165 96 Y CB 0.881 39.339 38.460 -0.004 0.000 1.181 96 Y HN -0.230 nan 8.280 nan 0.000 0.494 97 K N 1.433 121.848 120.400 0.025 0.000 2.026 97 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 97 K C 1.627 178.213 176.600 -0.022 0.000 1.048 97 K CA 1.689 57.953 56.287 -0.039 0.000 0.929 97 K CB 0.147 32.608 32.500 -0.065 0.000 0.713 97 K HN 0.768 nan 8.250 nan 0.000 0.439 98 Q N -0.106 119.696 119.800 0.005 0.000 2.084 98 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 98 Q C 2.191 178.163 176.000 -0.047 0.000 0.978 98 Q CA 1.505 57.289 55.803 -0.032 0.000 0.844 98 Q CB -0.252 28.466 28.738 -0.034 0.000 0.898 98 Q HN 0.430 nan 8.270 nan 0.000 0.426 99 A N 1.701 124.523 122.820 0.004 0.000 1.858 99 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 99 A C 2.159 179.681 177.584 -0.104 0.000 1.190 99 A CA 1.380 53.410 52.037 -0.012 0.000 0.617 99 A CB -0.531 18.531 19.000 0.103 0.000 0.827 99 A HN 0.242 nan 8.150 nan 0.000 0.443 100 R N -0.392 120.054 120.500 -0.090 0.000 2.105 100 R HA -0.131 4.209 4.340 -0.001 0.000 0.239 100 R C 1.693 177.805 176.300 -0.314 0.000 1.135 100 R CA 1.464 57.425 56.100 -0.232 0.000 0.967 100 R CB -0.460 29.780 30.300 -0.100 0.000 0.861 100 R HN 0.513 nan 8.270 nan 0.000 0.442 101 N N 0.563 119.137 118.700 -0.209 0.000 2.309 101 N HA -0.143 4.596 4.740 -0.001 0.000 0.182 101 N C 1.660 177.001 175.510 -0.282 0.000 1.018 101 N CA 0.886 53.799 53.050 -0.229 0.000 0.876 101 N CB -0.163 38.239 38.487 -0.142 0.000 0.972 101 N HN 0.217 nan 8.380 nan 0.000 0.434 102 M N 0.511 119.964 119.600 -0.245 0.000 2.200 102 M HA -0.037 4.442 4.480 -0.001 0.000 0.265 102 M C 1.427 177.524 176.300 -0.339 0.000 1.066 102 M CA 1.000 56.162 55.300 -0.231 0.000 1.127 102 M CB -0.152 32.357 32.600 -0.151 0.000 1.379 102 M HN -0.136 nan 8.290 nan 0.000 0.420 103 V N 0.932 120.574 119.914 -0.452 0.000 2.343 103 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 103 V C 2.627 178.198 176.094 -0.872 0.000 1.051 103 V CA 2.132 64.063 62.300 -0.615 0.000 1.036 103 V CB -0.998 30.310 31.823 -0.858 0.000 0.654 103 V HN 0.549 nan 8.190 nan 0.000 0.451 104 R N 0.213 120.042 120.500 -1.118 0.000 2.083 104 R HA -0.176 4.163 4.340 -0.001 0.000 0.237 104 R C 2.527 178.367 176.300 -0.767 0.000 1.137 104 R CA 1.729 56.944 56.100 -1.475 0.000 0.951 104 R CB -0.231 29.474 30.300 -0.992 0.000 0.851 104 R HN 0.420 nan 8.270 nan 0.000 0.434 105 R N 0.144 120.345 120.500 -0.497 0.000 2.096 105 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 105 R C 2.402 178.506 176.300 -0.327 0.000 1.127 105 R CA 1.649 57.554 56.100 -0.325 0.000 0.968 105 R CB -0.404 29.758 30.300 -0.231 0.000 0.861 105 R HN 0.334 nan 8.270 nan 0.000 0.440 106 I N 0.304 120.638 120.570 -0.394 0.000 2.226 106 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 106 I C 2.266 178.080 176.117 -0.504 0.000 1.100 106 I CA 1.211 62.224 61.300 -0.478 0.000 1.374 106 I CB -0.165 37.491 38.000 -0.574 0.000 1.057 106 I HN -0.036 nan 8.210 nan 0.000 0.413 107 V N 0.399 120.049 119.914 -0.440 0.000 2.323 107 V HA -0.227 3.892 4.120 -0.001 0.000 0.244 107 V C 2.216 178.190 176.094 -0.200 0.000 1.041 107 V CA 1.738 63.870 62.300 -0.280 0.000 1.025 107 V CB -0.636 31.119 31.823 -0.114 0.000 0.656 107 V HN 0.414 nan 8.190 nan 0.000 0.451 108 E N -0.142 119.928 120.200 -0.218 0.000 2.268 108 E HA -0.248 4.102 4.350 -0.001 0.000 0.195 108 E C 2.139 178.665 176.600 -0.123 0.000 0.995 108 E CA 0.942 57.262 56.400 -0.134 0.000 0.836 108 E CB -0.048 29.572 29.700 -0.133 0.000 0.763 108 E HN 0.692 nan 8.360 nan 0.000 0.491 109 E N 1.176 121.279 120.200 -0.162 0.000 2.204 109 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 109 E C 1.755 178.297 176.600 -0.097 0.000 0.990 109 E CA 0.896 57.223 56.400 -0.122 0.000 0.821 109 E CB 0.164 29.781 29.700 -0.138 0.000 0.750 109 E HN 0.017 nan 8.360 nan 0.000 0.477 110 E N -0.630 119.496 120.200 -0.123 0.000 2.481 110 E HA 0.019 4.368 4.350 -0.001 0.000 0.195 110 E C 0.872 177.444 176.600 -0.047 0.000 1.047 110 E CA 0.854 57.204 56.400 -0.083 0.000 0.867 110 E CB 0.140 29.773 29.700 -0.111 0.000 0.858 110 E HN 0.372 nan 8.360 nan 0.000 0.513 111 G N 0.341 109.113 108.800 -0.047 0.000 2.136 111 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.242 111 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.242 111 G C 0.031 174.922 174.900 -0.015 0.000 0.989 111 G CA 0.235 45.319 45.100 -0.026 0.000 0.682 111 G HN 0.201 nan 8.290 nan 0.000 0.522 112 I N 0.983 121.542 120.570 -0.017 0.000 2.396 112 I HA 0.326 4.495 4.170 -0.001 0.000 0.292 112 I C -1.883 174.256 176.117 0.036 0.000 0.999 112 I CA -2.890 58.413 61.300 0.006 0.000 1.310 112 I CB 0.934 38.937 38.000 0.005 0.000 1.404 112 I HN -0.156 nan 8.210 nan 0.000 0.496 113 P HA 0.105 nan 4.420 nan 0.000 0.271 113 P C -0.856 176.516 177.300 0.120 0.000 1.216 113 P CA 0.091 63.224 63.100 0.056 0.000 0.771 113 P CB 0.234 31.942 31.700 0.013 0.000 0.864 114 F N 4.633 124.570 119.950 -0.022 0.000 2.382 114 F HA 0.398 4.924 4.527 -0.002 0.000 0.361 114 F C -0.940 174.872 175.800 0.020 0.000 1.109 114 F CA -0.785 57.212 58.000 -0.006 0.000 1.031 114 F CB 0.590 39.560 39.000 -0.050 0.000 1.234 114 F HN 0.061 nan 8.300 nan 0.000 0.445 115 L N 5.870 126.886 121.223 -0.345 0.000 2.272 115 L HA 0.354 4.693 4.340 -0.001 0.000 0.284 115 L C -0.031 176.647 176.870 -0.319 0.000 1.045 115 L CA -0.462 54.248 54.840 -0.217 0.000 0.842 115 L CB 1.112 43.099 42.059 -0.121 0.000 1.224 115 L HN 0.583 nan 8.230 nan 0.000 0.430 116 E N 4.425 124.524 120.200 -0.168 0.000 2.180 116 E HA 0.260 4.609 4.350 -0.001 0.000 0.283 116 E C -0.790 175.871 176.600 0.100 0.000 1.061 116 E CA -0.619 55.780 56.400 -0.001 0.000 0.861 116 E CB 0.745 30.548 29.700 0.170 0.000 1.056 116 E HN 0.366 nan 8.360 nan 0.000 0.407 117 I N 5.713 126.371 120.570 0.146 0.000 2.355 117 I HA 0.093 4.262 4.170 -0.001 0.000 0.288 117 I C -0.589 175.689 176.117 0.269 0.000 0.999 117 I CA -0.865 60.530 61.300 0.159 0.000 1.163 117 I CB 0.386 38.438 38.000 0.087 0.000 1.316 117 I HN 0.565 nan 8.210 nan 0.000 0.454 118 Y N 7.464 127.836 120.300 0.121 0.000 2.452 118 Y HA 0.321 4.870 4.550 -0.001 0.000 0.348 118 Y C -0.262 175.692 175.900 0.091 0.000 0.985 118 Y CA -0.985 57.200 58.100 0.143 0.000 1.214 118 Y CB 0.872 39.424 38.460 0.154 0.000 1.136 118 Y HN 0.268 nan 8.280 nan 0.000 0.523 119 V N 8.346 128.344 119.914 0.139 0.000 2.339 119 V HA 0.161 4.280 4.120 -0.001 0.000 0.261 119 V C 0.140 176.041 176.094 -0.322 0.000 1.058 119 V CA -0.703 61.543 62.300 -0.089 0.000 0.897 119 V CB 0.238 32.051 31.823 -0.017 0.000 1.052 119 V HN 0.626 nan 8.190 nan 0.000 0.480 120 K N 4.390 124.416 120.400 -0.624 0.000 2.248 120 K HA 0.719 5.038 4.320 -0.001 0.000 0.281 120 K C -0.281 176.137 176.600 -0.303 0.000 1.054 120 K CA -0.174 55.666 56.287 -0.744 0.000 0.903 120 K CB 1.029 32.973 32.500 -0.927 0.000 1.077 120 K HN 0.737 nan 8.250 nan 0.000 0.474 121 A N 2.469 125.173 122.820 -0.193 0.000 2.515 121 A HA 0.500 4.819 4.320 -0.001 0.000 0.296 121 A C -0.962 176.587 177.584 -0.059 0.000 1.094 121 A CA -0.869 51.104 52.037 -0.108 0.000 0.718 121 A CB 1.446 20.388 19.000 -0.097 0.000 1.307 121 A HN 0.758 nan 8.150 nan 0.000 0.408 122 S N 0.828 116.508 115.700 -0.034 0.000 2.525 122 S HA 0.432 4.901 4.470 -0.001 0.000 0.278 122 S C 0.970 175.567 174.600 -0.006 0.000 1.234 122 S CA -0.643 57.554 58.200 -0.005 0.000 1.058 122 S CB 0.935 64.135 63.200 0.000 0.000 0.983 122 S HN 0.792 nan 8.310 nan 0.000 0.495 123 L N 1.190 122.419 121.223 0.010 0.000 2.042 123 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 123 L C 2.263 179.137 176.870 0.006 0.000 1.076 123 L CA 1.934 56.779 54.840 0.009 0.000 0.749 123 L CB -0.563 41.512 42.059 0.028 0.000 0.893 123 L HN 0.777 nan 8.230 nan 0.000 0.432 124 E N -0.158 120.048 120.200 0.009 0.000 2.051 124 E HA -0.291 4.058 4.350 -0.001 0.000 0.192 124 E C 1.873 178.472 176.600 -0.001 0.000 0.991 124 E CA 1.436 57.839 56.400 0.006 0.000 0.799 124 E CB -0.200 29.505 29.700 0.008 0.000 0.748 124 E HN 0.414 nan 8.360 nan 0.000 0.449 125 E N 0.612 120.809 120.200 -0.005 0.000 2.106 125 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 125 E C 2.000 178.592 176.600 -0.013 0.000 0.984 125 E CA 1.406 57.800 56.400 -0.010 0.000 0.806 125 E CB -0.103 29.589 29.700 -0.015 0.000 0.750 125 E HN 0.237 nan 8.360 nan 0.000 0.458 126 V N 0.205 120.110 119.914 -0.016 0.000 2.427 126 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 126 V C 2.397 178.485 176.094 -0.009 0.000 1.051 126 V CA 1.745 64.034 62.300 -0.018 0.000 1.048 126 V CB -1.144 30.664 31.823 -0.025 0.000 0.666 126 V HN 0.487 nan 8.190 nan 0.000 0.456 127 I N 0.850 121.418 120.570 -0.004 0.000 2.406 127 I HA -0.071 4.098 4.170 -0.001 0.000 0.249 127 I C 2.816 178.933 176.117 0.000 0.000 1.122 127 I CA 1.778 63.079 61.300 0.001 0.000 1.431 127 I CB -0.747 37.257 38.000 0.006 0.000 1.087 127 I HN 0.310 nan 8.210 nan 0.000 0.424 128 R N 1.337 121.835 120.500 -0.003 0.000 2.127 128 R HA -0.073 4.266 4.340 -0.001 0.000 0.238 128 R C 1.753 178.050 176.300 -0.005 0.000 1.134 128 R CA 1.193 57.291 56.100 -0.005 0.000 0.975 128 R CB -0.457 29.839 30.300 -0.005 0.000 0.865 128 R HN 0.281 nan 8.270 nan 0.000 0.447 129 R N 0.268 120.764 120.500 -0.007 0.000 2.310 129 R HA 0.058 4.397 4.340 -0.001 0.000 0.202 129 R C -0.115 176.183 176.300 -0.004 0.000 0.933 129 R CA 0.436 56.532 56.100 -0.007 0.000 1.054 129 R CB -0.027 30.266 30.300 -0.012 0.000 0.985 129 R HN 0.284 nan 8.270 nan 0.000 0.489 130 D N 0.076 120.476 120.400 0.001 0.000 2.945 130 D HA 0.146 4.785 4.640 -0.001 0.000 0.340 130 D C -1.703 174.609 176.300 0.020 0.000 1.240 130 D CA -1.675 52.330 54.000 0.008 0.000 0.749 130 D CB 0.823 41.625 40.800 0.004 0.000 1.217 130 D HN -0.080 nan 8.370 nan 0.000 0.514 131 P HA -0.182 nan 4.420 nan 0.000 0.218 131 P C 1.474 178.817 177.300 0.072 0.000 1.149 131 P CA 0.725 63.842 63.100 0.028 0.000 0.817 131 P CB 0.587 32.290 31.700 0.003 0.000 0.785 132 K N 0.411 120.854 120.400 0.072 0.000 2.009 132 K HA -0.120 4.200 4.320 -0.001 0.000 0.210 132 K C 2.386 179.048 176.600 0.102 0.000 1.049 132 K CA 2.043 58.397 56.287 0.112 0.000 0.929 132 K CB -1.119 31.421 32.500 0.066 0.000 0.714 132 K HN 0.061 nan 8.250 nan 0.000 0.440 133 G N 1.740 110.572 108.800 0.053 0.000 2.440 133 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 133 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 133 G C 1.447 176.372 174.900 0.042 0.000 1.154 133 G CA 0.930 46.048 45.100 0.029 0.000 0.767 133 G HN 0.341 nan 8.290 nan 0.000 0.552 134 L N -0.441 120.818 121.223 0.061 0.000 2.012 134 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 134 L C 2.467 179.411 176.870 0.123 0.000 1.073 134 L CA 1.877 56.757 54.840 0.067 0.000 0.748 134 L CB -0.894 41.200 42.059 0.058 0.000 0.891 134 L HN 0.298 nan 8.230 nan 0.000 0.431 135 Y N 0.949 121.241 120.300 -0.013 0.000 2.097 135 Y HA -0.272 4.277 4.550 -0.001 0.000 0.282 135 Y C 2.421 178.311 175.900 -0.015 0.000 1.152 135 Y CA 2.172 60.265 58.100 -0.012 0.000 1.136 135 Y CB -0.474 37.980 38.460 -0.010 0.000 0.975 135 Y HN 0.286 nan 8.280 nan 0.000 0.498 136 K N -0.337 120.003 120.400 -0.100 0.000 2.148 136 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 136 K C 1.942 178.472 176.600 -0.116 0.000 1.050 136 K CA 1.089 57.250 56.287 -0.210 0.000 0.942 136 K CB -0.016 32.396 32.500 -0.146 0.000 0.724 136 K HN 0.169 nan 8.250 nan 0.000 0.446 137 K N 0.684 121.053 120.400 -0.052 0.000 2.148 137 K HA -0.045 4.275 4.320 -0.001 0.000 0.204 137 K C 2.077 178.649 176.600 -0.046 0.000 1.050 137 K CA 1.084 57.340 56.287 -0.051 0.000 0.942 137 K CB -0.215 32.267 32.500 -0.031 0.000 0.724 137 K HN 0.125 nan 8.250 nan 0.000 0.446 138 A N 1.178 123.992 122.820 -0.010 0.000 1.930 138 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 138 A C 2.270 179.842 177.584 -0.020 0.000 1.175 138 A CA 0.959 53.005 52.037 0.015 0.000 0.627 138 A CB -0.477 18.583 19.000 0.099 0.000 0.815 138 A HN 0.162 nan 8.150 nan 0.000 0.443 139 L N -1.028 120.145 121.223 -0.083 0.000 2.156 139 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 139 L C 2.461 179.276 176.870 -0.091 0.000 1.095 139 L CA 1.459 56.229 54.840 -0.117 0.000 0.770 139 L CB -0.185 41.722 42.059 -0.253 0.000 0.914 139 L HN 0.377 nan 8.230 nan 0.000 0.439 140 K N 0.054 120.398 120.400 -0.093 0.000 2.444 140 K HA 0.053 4.372 4.320 -0.001 0.000 0.193 140 K C 0.759 177.309 176.600 -0.082 0.000 1.024 140 K CA 0.637 56.875 56.287 -0.082 0.000 1.077 140 K CB 0.344 32.792 32.500 -0.086 0.000 0.833 140 K HN 0.293 nan 8.250 nan 0.000 0.517 141 G N 2.157 110.911 108.800 -0.077 0.000 2.207 141 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 141 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 141 G C -0.492 174.331 174.900 -0.128 0.000 1.053 141 G CA 0.188 45.239 45.100 -0.081 0.000 0.764 141 G HN 0.519 nan 8.290 nan 0.000 0.495 151 D N 2.955 123.415 120.400 0.099 0.000 2.408 151 D HA 0.512 5.152 4.640 -0.001 0.000 0.261 151 D C -2.622 173.699 176.300 0.036 0.000 1.190 151 D CA -0.984 53.089 54.000 0.122 0.000 0.910 151 D CB 1.395 42.294 40.800 0.166 0.000 1.097 151 D HN 0.189 nan 8.370 nan 0.000 0.522 152 P HA 0.140 nan 4.420 nan 0.000 0.275 152 P C -0.705 176.575 177.300 -0.033 0.000 1.227 152 P CA -0.486 62.632 63.100 0.031 0.000 0.781 152 P CB 0.412 32.139 31.700 0.045 0.000 0.906 153 Y N 1.895 122.146 120.300 -0.081 0.000 2.425 153 Y HA 0.107 4.656 4.550 -0.001 0.000 0.331 153 Y C 0.199 176.049 175.900 -0.084 0.000 1.157 153 Y CA 0.091 58.129 58.100 -0.104 0.000 1.372 153 Y CB 0.618 39.061 38.460 -0.028 0.000 1.253 153 Y HN 0.377 nan 8.280 nan 0.000 0.536 154 E N 8.373 128.076 120.200 -0.828 0.000 2.101 154 E HA 0.280 4.629 4.350 -0.001 0.000 0.260 154 E C -2.571 173.572 176.600 -0.762 0.000 0.897 154 E CA -2.207 53.867 56.400 -0.544 0.000 0.744 154 E CB 0.888 30.408 29.700 -0.301 0.000 1.140 154 E HN 0.505 nan 8.360 nan 0.000 0.419 155 P HA 0.027 nan 4.420 nan 0.000 0.268 155 P C -2.451 174.628 177.300 -0.368 0.000 1.208 155 P CA -0.939 61.834 63.100 -0.544 0.000 0.777 155 P CB -0.063 31.408 31.700 -0.382 0.000 0.875 156 P HA 0.035 nan 4.420 nan 0.000 0.269 156 P C 0.462 177.715 177.300 -0.078 0.000 1.209 156 P CA 0.364 63.386 63.100 -0.130 0.000 0.776 156 P CB 0.467 32.148 31.700 -0.033 0.000 0.876 157 E N 0.749 120.923 120.200 -0.043 0.000 2.230 157 E HA -0.036 4.313 4.350 -0.001 0.000 0.192 157 E C -0.079 176.526 176.600 0.007 0.000 0.987 157 E CA 0.819 57.208 56.400 -0.020 0.000 0.841 157 E CB -0.046 29.642 29.700 -0.021 0.000 0.783 157 E HN 0.504 nan 8.360 nan 0.000 0.481 158 N N 1.306 120.016 118.700 0.018 0.000 2.711 158 N HA 0.135 4.874 4.740 -0.001 0.000 0.263 158 N C -2.755 172.790 175.510 0.059 0.000 1.667 158 N CA -0.853 52.218 53.050 0.035 0.000 0.785 158 N CB 1.536 40.038 38.487 0.025 0.000 1.231 158 N HN 0.006 nan 8.380 nan 0.000 0.503 159 P HA 0.102 nan 4.420 nan 0.000 0.275 159 P C -0.004 177.349 177.300 0.089 0.000 1.228 159 P CA -0.155 63.012 63.100 0.112 0.000 0.786 159 P CB 1.514 33.318 31.700 0.174 0.000 0.927 160 Q N 0.363 120.209 119.800 0.077 0.000 2.378 160 Q HA 0.188 4.527 4.340 -0.001 0.000 0.205 160 Q C 0.189 176.217 176.000 0.046 0.000 0.954 160 Q CA 0.974 56.805 55.803 0.048 0.000 0.901 160 Q CB -0.184 28.570 28.738 0.027 0.000 0.981 160 Q HN 0.336 nan 8.270 nan 0.000 0.483 161 L N -1.595 119.673 121.223 0.075 0.000 2.612 161 L HA 0.447 4.786 4.340 -0.001 0.000 0.256 161 L C -1.809 175.132 176.870 0.118 0.000 0.949 161 L CA -0.702 54.181 54.840 0.072 0.000 0.867 161 L CB 2.232 44.326 42.059 0.059 0.000 1.417 161 L HN -0.319 nan 8.230 nan 0.000 0.414 162 V N 4.788 124.761 119.914 0.099 0.000 2.407 162 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 162 V C -0.461 175.657 176.094 0.040 0.000 1.018 162 V CA -0.458 61.896 62.300 0.089 0.000 0.842 162 V CB 1.604 33.485 31.823 0.097 0.000 0.996 162 V HN 0.526 nan 8.190 nan 0.000 0.426 163 L N 4.236 125.455 121.223 -0.006 0.000 2.272 163 L HA 0.441 4.780 4.340 -0.001 0.000 0.284 163 L C 0.063 176.886 176.870 -0.079 0.000 1.045 163 L CA -0.330 54.518 54.840 0.014 0.000 0.842 163 L CB 1.047 43.118 42.059 0.021 0.000 1.224 163 L HN 0.566 nan 8.230 nan 0.000 0.430 164 D N 2.436 122.812 120.400 -0.039 0.000 2.383 164 D HA -0.005 4.634 4.640 -0.001 0.000 0.245 164 D C 1.422 177.687 176.300 -0.058 0.000 1.263 164 D CA -0.081 53.874 54.000 -0.075 0.000 0.936 164 D CB 1.263 42.046 40.800 -0.028 0.000 1.053 164 D HN 0.606 nan 8.370 nan 0.000 0.507 165 T N 0.474 114.975 114.554 -0.088 0.000 3.098 165 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 165 T C 1.200 175.866 174.700 -0.057 0.000 1.145 165 T CA 0.838 62.894 62.100 -0.073 0.000 1.092 165 T CB 0.101 68.919 68.868 -0.084 0.000 0.908 165 T HN 0.393 nan 8.240 nan 0.000 0.526 166 E N 0.259 120.429 120.200 -0.050 0.000 2.340 166 E HA 0.159 4.508 4.350 -0.001 0.000 0.198 166 E C 1.906 178.494 176.600 -0.020 0.000 0.961 166 E CA 0.217 56.596 56.400 -0.035 0.000 0.905 166 E CB 0.459 30.139 29.700 -0.033 0.000 0.884 166 E HN 0.452 nan 8.360 nan 0.000 0.491 167 S N 0.333 116.027 115.700 -0.011 0.000 2.492 167 S HA 0.133 4.602 4.470 -0.001 0.000 0.218 167 S C 0.290 174.902 174.600 0.019 0.000 1.016 167 S CA 0.069 58.274 58.200 0.008 0.000 0.916 167 S CB 0.173 63.385 63.200 0.019 0.000 0.791 167 S HN 0.114 nan 8.310 nan 0.000 0.513 168 N N 0.707 119.412 118.700 0.008 0.000 2.381 168 N HA 0.420 5.159 4.740 -0.001 0.000 0.294 168 N C -0.505 174.984 175.510 -0.034 0.000 1.216 168 N CA -0.556 52.501 53.050 0.012 0.000 0.803 168 N CB 1.299 39.790 38.487 0.007 0.000 1.372 168 N HN 0.084 nan 8.380 nan 0.000 0.500 169 T N -1.836 112.683 114.554 -0.058 0.000 2.868 169 T HA 0.295 4.644 4.350 -0.001 0.000 0.292 169 T C 1.452 176.069 174.700 -0.138 0.000 1.028 169 T CA -0.505 61.517 62.100 -0.130 0.000 1.059 169 T CB 0.309 69.029 68.868 -0.248 0.000 0.991 169 T HN 0.401 nan 8.240 nan 0.000 0.531 170 I N 0.722 121.216 120.570 -0.127 0.000 2.208 170 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 170 I C 2.823 178.861 176.117 -0.131 0.000 1.097 170 I CA 1.634 62.867 61.300 -0.112 0.000 1.363 170 I CB -0.435 37.509 38.000 -0.095 0.000 1.051 170 I HN 0.806 nan 8.210 nan 0.000 0.413 171 E N -0.160 119.936 120.200 -0.173 0.000 2.110 171 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 171 E C 2.039 178.549 176.600 -0.149 0.000 0.988 171 E CA 1.275 57.570 56.400 -0.175 0.000 0.804 171 E CB -0.216 29.350 29.700 -0.223 0.000 0.745 171 E HN 0.684 nan 8.360 nan 0.000 0.458 172 H N 0.042 118.965 119.070 -0.246 0.000 2.428 172 H HA 0.019 4.574 4.556 -0.001 0.000 0.296 172 H C 1.884 176.805 175.328 -0.679 0.000 1.062 172 H CA 0.723 56.510 56.048 -0.436 0.000 1.350 172 H CB 0.143 29.641 29.762 -0.439 0.000 1.403 172 H HN 0.154 nan 8.280 nan 0.000 0.533 173 N N -0.109 118.404 118.700 -0.312 0.000 2.142 173 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 173 N C 1.821 177.282 175.510 -0.081 0.000 1.023 173 N CA 0.809 53.726 53.050 -0.222 0.000 0.852 173 N CB 0.203 38.629 38.487 -0.102 0.000 0.998 173 N HN 0.009 nan 8.380 nan 0.000 0.424 174 V N 0.322 120.195 119.914 -0.069 0.000 2.343 174 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 174 V C 2.379 178.506 176.094 0.055 0.000 1.051 174 V CA 1.618 63.914 62.300 -0.007 0.000 1.036 174 V CB -0.556 31.245 31.823 -0.036 0.000 0.654 174 V HN 0.323 nan 8.190 nan 0.000 0.451 175 S N -1.297 114.412 115.700 0.015 0.000 2.368 175 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 175 S C 2.018 176.776 174.600 0.264 0.000 1.030 175 S CA 1.558 59.821 58.200 0.105 0.000 0.999 175 S CB -0.348 62.889 63.200 0.061 0.000 0.844 175 S HN 0.589 nan 8.310 nan 0.000 0.459 176 Y N 1.034 121.385 120.300 0.085 0.000 2.145 176 Y HA -0.027 4.522 4.550 -0.001 0.000 0.286 176 Y C 2.296 178.231 175.900 0.059 0.000 1.145 176 Y CA 0.573 58.707 58.100 0.058 0.000 1.148 176 Y CB -1.304 37.176 38.460 0.032 0.000 0.981 176 Y HN 0.295 nan 8.280 nan 0.000 0.507 177 L N -0.741 120.622 121.223 0.233 0.000 2.056 177 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 177 L C 2.330 179.270 176.870 0.118 0.000 1.078 177 L CA 1.630 56.550 54.840 0.134 0.000 0.749 177 L CB -1.359 40.757 42.059 0.095 0.000 0.901 177 L HN 0.282 nan 8.230 nan 0.000 0.433 178 Y N -0.337 119.985 120.300 0.037 0.000 2.207 178 Y HA -0.266 4.283 4.550 -0.001 0.000 0.287 178 Y C 2.512 178.425 175.900 0.022 0.000 1.156 178 Y CA 1.967 60.077 58.100 0.018 0.000 1.182 178 Y CB -0.389 38.085 38.460 0.023 0.000 0.979 178 Y HN 0.249 nan 8.280 nan 0.000 0.521 179 S N 0.463 116.236 115.700 0.121 0.000 2.368 179 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 179 S C 1.862 176.417 174.600 -0.075 0.000 1.030 179 S CA 1.431 59.641 58.200 0.017 0.000 0.999 179 S CB -0.732 62.531 63.200 0.106 0.000 0.844 179 S HN 0.519 nan 8.310 nan 0.000 0.459 180 L N 2.035 123.235 121.223 -0.039 0.000 2.027 180 L HA -0.009 4.331 4.340 -0.001 0.000 0.206 180 L C 2.162 178.967 176.870 -0.108 0.000 1.074 180 L CA 1.522 56.328 54.840 -0.057 0.000 0.745 180 L CB -0.787 41.258 42.059 -0.025 0.000 0.898 180 L HN 0.116 nan 8.230 nan 0.000 0.433 181 V N 0.218 120.046 119.914 -0.143 0.000 2.282 181 V HA -0.309 3.810 4.120 -0.001 0.000 0.249 181 V C 2.743 178.686 176.094 -0.253 0.000 1.057 181 V CA 2.003 64.186 62.300 -0.196 0.000 1.032 181 V CB -0.878 30.812 31.823 -0.222 0.000 0.645 181 V HN 0.438 nan 8.190 nan 0.000 0.447 182 K N 0.355 120.551 120.400 -0.340 0.000 2.097 182 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 182 K C 2.257 178.759 176.600 -0.163 0.000 1.050 182 K CA 1.486 57.593 56.287 -0.300 0.000 0.938 182 K CB -0.821 31.437 32.500 -0.403 0.000 0.718 182 K HN 0.493 nan 8.250 nan 0.000 0.442 183 A N 0.949 123.690 122.820 -0.132 0.000 2.019 183 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 183 A C 2.414 179.957 177.584 -0.070 0.000 1.164 183 A CA 1.351 53.341 52.037 -0.078 0.000 0.644 183 A CB -0.337 18.627 19.000 -0.060 0.000 0.805 183 A HN 0.069 nan 8.150 nan 0.000 0.449 184 V N 0.215 120.076 119.914 -0.089 0.000 2.426 184 V HA -0.110 4.009 4.120 -0.001 0.000 0.242 184 V C 2.351 178.398 176.094 -0.079 0.000 1.036 184 V CA 1.588 63.843 62.300 -0.075 0.000 1.044 184 V CB -0.452 31.324 31.823 -0.078 0.000 0.688 184 V HN 0.756 nan 8.190 nan 0.000 0.462 185 I N -1.773 118.724 120.570 -0.122 0.000 2.852 185 I HA 0.175 4.344 4.170 -0.001 0.000 0.264 185 I C 1.326 177.416 176.117 -0.045 0.000 1.179 185 I CA 0.699 61.929 61.300 -0.116 0.000 1.480 185 I CB -0.007 37.838 38.000 -0.258 0.000 1.111 185 I HN 0.299 nan 8.210 nan 0.000 0.441 186 E N 0.000 120.176 120.200 -0.041 0.000 2.725 186 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 186 E CA 0.000 56.411 56.400 0.018 0.000 0.976 186 E CB 0.000 29.706 29.700 0.009 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440