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 1vpx_1_I DATA FIRST_RESID -1 DATA SEQUENCE HHMKIFLDTA NLEEIKKGVE WGIVDGVTTN PTLISXXXXX FKQRVKEICD DATA SEQUENCE LVKGPVSAEV VSLDYEGMVR EARELAQISE YVVIKIPMTP DGIKAVKTLS DATA SEQUENCE AEGIKTNVTL VFSPAQAILA AKAGATYVSP FVGRMDDLSN DGMRMLGEIV DATA SEQUENCE EIYNNYGFET EIIAASIRHP MHVVEAALMG VDIVTMPFAV LEKLFKHPMT DATA SEQUENCE DLGIERFMED WKKYLE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.414 175.328 0.143 0.000 0.993 -1 H CA 0.000 56.107 56.048 0.099 0.000 1.023 -1 H CB 0.000 29.798 29.762 0.060 0.000 1.292 0 H N 1.189 120.237 119.070 -0.036 0.000 3.073 0 H HA -0.006 4.549 4.556 -0.002 0.000 0.340 0 H C 0.657 175.952 175.328 -0.055 0.000 1.054 0 H CA 0.511 56.518 56.048 -0.068 0.000 1.372 0 H CB 1.297 31.046 29.762 -0.021 0.000 1.314 0 H HN 0.303 nan 8.280 nan 0.000 0.603 1 M N 3.385 122.970 119.600 -0.025 0.000 2.219 1 M HA 0.051 4.529 4.480 -0.003 0.000 0.353 1 M C -0.450 175.838 176.300 -0.019 0.000 1.304 1 M CA 0.196 55.470 55.300 -0.044 0.000 1.115 1 M CB 0.139 32.683 32.600 -0.094 0.000 1.664 1 M HN 0.430 nan 8.290 nan 0.000 0.459 2 K N 5.808 126.167 120.400 -0.067 0.000 2.130 2 K HA 0.548 4.866 4.320 -0.003 0.000 0.268 2 K C -1.041 175.449 176.600 -0.183 0.000 0.983 2 K CA -0.495 55.726 56.287 -0.111 0.000 0.893 2 K CB 1.616 34.001 32.500 -0.193 0.000 1.066 2 K HN 0.685 nan 8.250 nan 0.000 0.450 3 I N 3.274 123.792 120.570 -0.087 0.000 2.389 3 I HA 0.279 4.448 4.170 -0.003 0.000 0.288 3 I C -0.724 175.462 176.117 0.114 0.000 0.999 3 I CA -0.745 60.530 61.300 -0.043 0.000 1.129 3 I CB 0.747 38.759 38.000 0.020 0.000 1.288 3 I HN 0.301 nan 8.210 nan 0.000 0.444 4 F N 5.779 125.727 119.950 -0.004 0.000 2.440 4 F HA 0.556 5.082 4.527 -0.003 0.000 0.328 4 F C 0.082 175.890 175.800 0.014 0.000 1.070 4 F CA -1.315 56.678 58.000 -0.011 0.000 1.011 4 F CB 1.166 40.129 39.000 -0.061 0.000 1.226 4 F HN 0.126 nan 8.300 nan 0.000 0.491 5 L N 2.052 123.403 121.223 0.213 0.000 2.307 5 L HA 0.339 4.677 4.340 -0.003 0.000 0.284 5 L C -0.555 176.366 176.870 0.084 0.000 1.023 5 L CA -0.792 54.139 54.840 0.151 0.000 0.810 5 L CB 1.131 43.283 42.059 0.154 0.000 1.231 5 L HN 0.395 nan 8.230 nan 0.000 0.423 6 D N 2.543 122.991 120.400 0.080 0.000 2.455 6 D HA 0.193 4.832 4.640 -0.003 0.000 0.234 6 D C 0.070 176.397 176.300 0.045 0.000 1.224 6 D CA 0.419 54.444 54.000 0.043 0.000 0.999 6 D CB 0.802 41.621 40.800 0.032 0.000 1.072 6 D HN 0.420 nan 8.370 nan 0.000 0.514 7 T N -1.173 113.392 114.554 0.018 0.000 2.786 7 T HA 0.527 4.876 4.350 -0.003 0.000 0.316 7 T C -0.781 173.904 174.700 -0.024 0.000 1.503 7 T CA -0.426 61.675 62.100 0.002 0.000 1.019 7 T CB 1.359 70.225 68.868 -0.004 0.000 1.415 7 T HN 0.055 nan 8.240 nan 0.000 0.496 8 A N 2.334 125.135 122.820 -0.032 0.000 2.545 8 A HA 0.389 4.708 4.320 -0.003 0.000 0.263 8 A C 0.611 178.158 177.584 -0.061 0.000 1.202 8 A CA -0.293 51.718 52.037 -0.043 0.000 0.959 8 A CB -0.163 18.819 19.000 -0.031 0.000 1.124 8 A HN 0.721 nan 8.150 nan 0.000 0.543 9 N N 1.127 119.778 118.700 -0.081 0.000 2.430 9 N HA 0.213 4.952 4.740 -0.003 0.000 0.265 9 N C 0.468 175.893 175.510 -0.141 0.000 1.100 9 N CA -0.189 52.793 53.050 -0.113 0.000 0.961 9 N CB 0.827 39.224 38.487 -0.149 0.000 1.075 9 N HN 0.309 nan 8.380 nan 0.000 0.478 10 L N 3.084 124.235 121.223 -0.121 0.000 2.240 10 L HA -0.071 4.268 4.340 -0.003 0.000 0.211 10 L C 1.770 178.548 176.870 -0.154 0.000 1.106 10 L CA 0.763 55.531 54.840 -0.120 0.000 0.793 10 L CB -0.040 41.965 42.059 -0.090 0.000 0.927 10 L HN 0.550 nan 8.230 nan 0.000 0.446 11 E N 0.340 120.433 120.200 -0.178 0.000 2.047 11 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 11 E C 2.045 178.454 176.600 -0.318 0.000 0.987 11 E CA 1.085 57.361 56.400 -0.208 0.000 0.799 11 E CB -0.048 29.545 29.700 -0.180 0.000 0.752 11 E HN 0.388 nan 8.360 nan 0.000 0.449 12 E N 0.140 120.056 120.200 -0.472 0.000 2.085 12 E HA -0.183 4.166 4.350 -0.003 0.000 0.194 12 E C 2.093 178.454 176.600 -0.398 0.000 0.994 12 E CA 1.056 56.944 56.400 -0.853 0.000 0.801 12 E CB -0.195 28.863 29.700 -1.071 0.000 0.743 12 E HN 0.275 nan 8.360 nan 0.000 0.453 13 I N 0.726 121.159 120.570 -0.229 0.000 2.226 13 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 13 I C 2.625 178.682 176.117 -0.100 0.000 1.100 13 I CA 0.949 62.189 61.300 -0.100 0.000 1.374 13 I CB -0.258 37.687 38.000 -0.092 0.000 1.057 13 I HN -0.062 nan 8.210 nan 0.000 0.413 14 K N 1.079 121.389 120.400 -0.149 0.000 2.026 14 K HA -0.175 4.144 4.320 -0.003 0.000 0.208 14 K C 2.079 178.549 176.600 -0.215 0.000 1.048 14 K CA 1.551 57.746 56.287 -0.152 0.000 0.929 14 K CB -0.325 32.084 32.500 -0.150 0.000 0.713 14 K HN 0.366 nan 8.250 nan 0.000 0.439 15 K N -1.017 119.198 120.400 -0.309 0.000 2.057 15 K HA -0.060 4.259 4.320 -0.003 0.000 0.207 15 K C 2.388 178.622 176.600 -0.610 0.000 1.049 15 K CA 1.436 57.354 56.287 -0.615 0.000 0.931 15 K CB -0.584 31.515 32.500 -0.668 0.000 0.714 15 K HN 0.473 nan 8.250 nan 0.000 0.440 16 G N 1.063 109.824 108.800 -0.066 0.000 2.440 16 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 16 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 16 G C 1.589 176.608 174.900 0.199 0.000 1.154 16 G CA 1.264 46.541 45.100 0.295 0.000 0.767 16 G HN 0.299 nan 8.290 nan 0.000 0.552 17 V N -1.589 118.354 119.914 0.049 0.000 2.591 17 V HA 0.083 4.202 4.120 -0.003 0.000 0.249 17 V C 2.182 178.292 176.094 0.026 0.000 1.053 17 V CA 2.057 64.383 62.300 0.043 0.000 1.068 17 V CB -0.473 31.349 31.823 -0.003 0.000 0.689 17 V HN 0.418 nan 8.190 nan 0.000 0.462 18 E N -0.267 119.889 120.200 -0.072 0.000 2.118 18 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 18 E C 1.941 178.565 176.600 0.041 0.000 0.992 18 E CA 1.912 58.254 56.400 -0.095 0.000 0.804 18 E CB -0.221 29.328 29.700 -0.252 0.000 0.741 18 E HN 0.773 nan 8.360 nan 0.000 0.458 19 W N -0.043 121.321 121.300 0.108 0.000 2.595 19 W HA 0.115 4.774 4.660 -0.002 0.000 0.257 19 W C 1.346 177.935 176.519 0.116 0.000 1.267 19 W CA 1.253 58.684 57.345 0.142 0.000 1.300 19 W CB -0.447 29.156 29.460 0.239 0.000 1.120 19 W HN 0.202 nan 8.180 nan 0.000 0.618 20 G N 0.798 109.773 108.800 0.292 0.000 2.198 20 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.257 20 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.257 20 G C 0.534 175.551 174.900 0.195 0.000 1.042 20 G CA 0.461 45.678 45.100 0.195 0.000 0.791 20 G HN 0.351 nan 8.290 nan 0.000 0.502 21 I N -1.309 119.408 120.570 0.246 0.000 4.032 21 I HA 0.187 4.355 4.170 -0.003 0.000 0.313 21 I C 0.862 177.088 176.117 0.181 0.000 1.272 21 I CA 0.046 61.460 61.300 0.191 0.000 1.307 21 I CB 0.776 38.895 38.000 0.198 0.000 1.155 21 I HN 0.039 nan 8.210 nan 0.000 0.431 22 V N 2.853 122.893 119.914 0.212 0.000 2.383 22 V HA 0.129 4.247 4.120 -0.003 0.000 0.275 22 V C 0.273 176.468 176.094 0.169 0.000 1.036 22 V CA -0.053 62.367 62.300 0.201 0.000 0.889 22 V CB 1.252 33.204 31.823 0.214 0.000 0.985 22 V HN 0.216 nan 8.190 nan 0.000 0.459 23 D N 3.494 124.031 120.400 0.228 0.000 2.367 23 D HA 0.270 4.908 4.640 -0.003 0.000 0.207 23 D C 0.760 177.218 176.300 0.263 0.000 1.034 23 D CA 0.851 54.995 54.000 0.239 0.000 0.861 23 D CB 1.696 42.653 40.800 0.260 0.000 0.943 23 D HN 0.711 nan 8.370 nan 0.000 0.515 24 G N -0.328 108.617 108.800 0.241 0.000 2.490 24 G HA2 0.451 4.410 3.960 -0.003 0.000 0.308 24 G HA3 0.451 4.410 3.960 -0.003 0.000 0.308 24 G C -1.890 172.761 174.900 -0.415 0.000 1.286 24 G CA -0.388 44.491 45.100 -0.369 0.000 0.825 24 G HN -0.048 nan 8.290 nan 0.000 0.479 25 V N 0.382 119.910 119.914 -0.644 0.000 2.851 25 V HA 0.687 4.806 4.120 -0.003 0.000 0.307 25 V C -0.281 175.608 176.094 -0.343 0.000 1.129 25 V CA -0.304 61.804 62.300 -0.320 0.000 0.932 25 V CB 2.085 33.798 31.823 -0.184 0.000 1.024 25 V HN 1.320 nan 8.190 nan 0.000 0.426 26 T N 0.074 114.530 114.554 -0.165 0.000 2.797 26 T HA 0.803 5.152 4.350 -0.003 0.000 0.279 26 T C -0.180 174.486 174.700 -0.057 0.000 0.991 26 T CA -0.400 61.635 62.100 -0.109 0.000 0.979 26 T CB 1.661 70.505 68.868 -0.041 0.000 0.943 26 T HN 0.947 nan 8.240 nan 0.000 0.444 27 T N 0.111 114.636 114.554 -0.047 0.000 2.926 27 T HA 0.743 5.091 4.350 -0.003 0.000 0.289 27 T C -0.961 173.739 174.700 0.000 0.000 1.054 27 T CA -0.939 61.146 62.100 -0.025 0.000 1.015 27 T CB 1.972 70.820 68.868 -0.034 0.000 1.167 27 T HN 1.020 nan 8.240 nan 0.000 0.526 28 N N 0.156 118.861 118.700 0.008 0.000 2.710 28 N HA 0.317 5.055 4.740 -0.003 0.000 0.257 28 N C -2.798 172.720 175.510 0.015 0.000 1.327 28 N CA -1.591 51.471 53.050 0.021 0.000 0.861 28 N CB 1.465 39.976 38.487 0.040 0.000 1.532 28 N HN 0.293 nan 8.380 nan 0.000 0.499 29 P HA -0.084 nan 4.420 nan 0.000 0.217 29 P C 1.145 178.452 177.300 0.011 0.000 1.148 29 P CA 1.870 64.976 63.100 0.011 0.000 0.828 29 P CB 0.000 31.708 31.700 0.013 0.000 0.783 30 T N 0.342 114.907 114.554 0.018 0.000 2.580 30 T HA -0.180 4.169 4.350 -0.003 0.000 0.265 30 T C 1.804 176.512 174.700 0.013 0.000 1.063 30 T CA 1.422 63.533 62.100 0.019 0.000 1.170 30 T CB -1.212 67.673 68.868 0.028 0.000 0.863 30 T HN 0.090 nan 8.240 nan 0.000 0.418 31 L N 0.378 121.608 121.223 0.012 0.000 2.083 31 L HA 0.024 4.363 4.340 -0.003 0.000 0.209 31 L C 2.471 179.337 176.870 -0.005 0.000 1.083 31 L CA 0.950 55.793 54.840 0.005 0.000 0.752 31 L CB -0.697 41.365 42.059 0.005 0.000 0.899 31 L HN 0.234 nan 8.230 nan 0.000 0.433 32 I N -0.404 120.163 120.570 -0.005 0.000 2.908 32 I HA -0.216 3.953 4.170 -0.003 0.000 0.271 32 I C 1.151 177.262 176.117 -0.009 0.000 1.275 32 I CA 0.720 62.014 61.300 -0.010 0.000 1.446 32 I CB -0.288 37.708 38.000 -0.007 0.000 1.092 32 I HN 0.447 nan 8.210 nan 0.000 0.482 40 K N -0.147 120.250 120.400 -0.005 0.000 1.984 40 K HA -0.101 4.218 4.320 -0.003 0.000 0.209 40 K C 1.932 178.529 176.600 -0.005 0.000 1.046 40 K CA 1.890 58.175 56.287 -0.004 0.000 0.934 40 K CB -0.691 31.807 32.500 -0.004 0.000 0.717 40 K HN 0.628 nan 8.250 nan 0.000 0.438 41 Q N -0.060 119.736 119.800 -0.007 0.000 2.123 41 Q HA -0.080 4.259 4.340 -0.003 0.000 0.199 41 Q C 2.327 178.321 176.000 -0.011 0.000 0.966 41 Q CA 1.560 57.359 55.803 -0.007 0.000 0.845 41 Q CB -0.157 28.576 28.738 -0.008 0.000 0.907 41 Q HN 0.166 nan 8.270 nan 0.000 0.439 42 R N 0.052 120.544 120.500 -0.014 0.000 2.066 42 R HA -0.061 4.278 4.340 -0.003 0.000 0.232 42 R C 2.220 178.508 176.300 -0.021 0.000 1.131 42 R CA 1.518 57.606 56.100 -0.020 0.000 0.955 42 R CB -1.009 29.279 30.300 -0.021 0.000 0.851 42 R HN 0.100 nan 8.270 nan 0.000 0.432 43 V N 1.865 121.769 119.914 -0.017 0.000 2.317 43 V HA -0.299 3.819 4.120 -0.003 0.000 0.251 43 V C 2.564 178.653 176.094 -0.007 0.000 1.065 43 V CA 2.213 64.503 62.300 -0.016 0.000 1.049 43 V CB -0.575 31.243 31.823 -0.009 0.000 0.651 43 V HN 0.376 nan 8.190 nan 0.000 0.450 44 K N -0.130 120.270 120.400 -0.001 0.000 2.057 44 K HA -0.186 4.132 4.320 -0.003 0.000 0.207 44 K C 2.122 178.723 176.600 0.002 0.000 1.049 44 K CA 1.727 58.019 56.287 0.009 0.000 0.931 44 K CB -0.187 32.317 32.500 0.007 0.000 0.714 44 K HN 0.607 nan 8.250 nan 0.000 0.440 45 E N 0.353 120.546 120.200 -0.012 0.000 2.110 45 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 45 E C 2.186 178.766 176.600 -0.034 0.000 0.988 45 E CA 1.075 57.462 56.400 -0.022 0.000 0.804 45 E CB -0.133 29.550 29.700 -0.028 0.000 0.745 45 E HN 0.340 nan 8.360 nan 0.000 0.458 46 I N 0.785 121.330 120.570 -0.041 0.000 2.252 46 I HA -0.295 3.874 4.170 -0.003 0.000 0.245 46 I C 2.587 178.659 176.117 -0.075 0.000 1.102 46 I CA 0.627 61.889 61.300 -0.062 0.000 1.385 46 I CB -0.338 37.622 38.000 -0.067 0.000 1.064 46 I HN 0.202 nan 8.210 nan 0.000 0.414 47 C N 0.926 120.202 119.300 -0.041 0.000 2.413 47 C HA -0.203 4.256 4.460 -0.003 0.000 0.276 47 C C 2.451 177.415 174.990 -0.043 0.000 1.236 47 C CA 1.149 60.156 59.018 -0.019 0.000 1.735 47 C CB -1.044 26.765 27.740 0.115 0.000 2.031 47 C HN 0.524 nan 8.230 nan 0.000 0.474 48 D N 0.221 120.622 120.400 0.002 0.000 2.178 48 D HA -0.092 4.546 4.640 -0.003 0.000 0.201 48 D C 1.832 178.105 176.300 -0.045 0.000 0.980 48 D CA 0.793 54.795 54.000 0.003 0.000 0.842 48 D CB -0.388 40.418 40.800 0.009 0.000 0.948 48 D HN 0.294 nan 8.370 nan 0.000 0.472 49 L N -0.059 121.123 121.223 -0.068 0.000 2.049 49 L HA 0.023 4.361 4.340 -0.003 0.000 0.203 49 L C 2.138 178.946 176.870 -0.104 0.000 1.074 49 L CA 1.178 55.971 54.840 -0.077 0.000 0.749 49 L CB -0.629 41.386 42.059 -0.074 0.000 0.907 49 L HN -0.066 nan 8.230 nan 0.000 0.439 50 V N -0.341 119.487 119.914 -0.143 0.000 2.788 50 V HA -0.078 4.040 4.120 -0.003 0.000 0.251 50 V C 1.107 177.041 176.094 -0.266 0.000 1.068 50 V CA 0.609 62.809 62.300 -0.166 0.000 1.090 50 V CB -0.385 31.338 31.823 -0.167 0.000 0.710 50 V HN 0.646 nan 8.190 nan 0.000 0.467 51 K N 0.664 120.798 120.400 -0.444 0.000 3.278 51 K HA -0.168 4.150 4.320 -0.003 0.000 0.270 51 K C 0.199 176.236 176.600 -0.940 0.000 0.955 51 K CA 0.431 56.217 56.287 -0.836 0.000 0.723 51 K CB -1.627 30.691 32.500 -0.303 0.000 1.382 51 K HN 0.760 nan 8.250 nan 0.000 0.461 52 G N -0.148 108.095 108.800 -0.928 0.000 2.606 52 G HA2 0.470 4.428 3.960 -0.003 0.000 0.300 52 G HA3 0.470 4.428 3.960 -0.003 0.000 0.300 52 G C -3.193 171.573 174.900 -0.224 0.000 1.360 52 G CA -1.089 43.790 45.100 -0.369 0.000 0.783 52 G HN -0.154 nan 8.290 nan 0.000 0.484 53 P HA 0.288 nan 4.420 nan 0.000 0.263 53 P C -0.429 176.649 177.300 -0.370 0.000 1.195 53 P CA -0.003 63.037 63.100 -0.100 0.000 0.762 53 P CB 1.024 32.690 31.700 -0.057 0.000 0.799 54 V N 4.297 124.094 119.914 -0.194 0.000 2.349 54 V HA 0.172 4.290 4.120 -0.003 0.000 0.284 54 V C 0.219 176.225 176.094 -0.146 0.000 1.014 54 V CA -0.320 61.852 62.300 -0.213 0.000 0.826 54 V CB 1.362 33.119 31.823 -0.110 0.000 1.009 54 V HN 0.411 nan 8.190 nan 0.000 0.431 55 S N 3.793 119.376 115.700 -0.195 0.000 2.528 55 S HA 0.752 5.220 4.470 -0.003 0.000 0.277 55 S C 0.242 174.809 174.600 -0.055 0.000 1.297 55 S CA -0.182 57.956 58.200 -0.103 0.000 1.052 55 S CB 1.220 64.353 63.200 -0.111 0.000 0.917 55 S HN 1.049 nan 8.310 nan 0.000 0.492 56 A N 3.180 125.989 122.820 -0.017 0.000 2.427 56 A HA 0.640 4.958 4.320 -0.003 0.000 0.298 56 A C -0.757 176.834 177.584 0.012 0.000 1.036 56 A CA -1.105 50.929 52.037 -0.005 0.000 0.701 56 A CB 0.998 19.994 19.000 -0.007 0.000 1.250 56 A HN 0.765 nan 8.150 nan 0.000 0.412 57 E N 0.927 121.137 120.200 0.016 0.000 2.283 57 E HA 0.574 4.922 4.350 -0.003 0.000 0.271 57 E C 0.071 176.682 176.600 0.018 0.000 1.031 57 E CA -0.847 55.568 56.400 0.025 0.000 0.868 57 E CB 1.231 30.952 29.700 0.035 0.000 1.094 57 E HN 0.666 nan 8.360 nan 0.000 0.401 58 V N 0.458 120.383 119.914 0.018 0.000 2.863 58 V HA 0.175 4.293 4.120 -0.003 0.000 0.307 58 V C 0.920 177.020 176.094 0.011 0.000 1.061 58 V CA -0.789 61.517 62.300 0.010 0.000 1.024 58 V CB 1.304 33.130 31.823 0.005 0.000 1.049 58 V HN 0.700 nan 8.190 nan 0.000 0.471 59 V N 1.114 121.031 119.914 0.005 0.000 2.346 59 V HA -0.043 4.075 4.120 -0.003 0.000 0.244 59 V C 1.557 177.654 176.094 0.006 0.000 1.037 59 V CA 1.682 63.985 62.300 0.006 0.000 1.029 59 V CB 0.076 31.901 31.823 0.002 0.000 0.663 59 V HN 0.953 nan 8.190 nan 0.000 0.454 60 S N -0.463 115.237 115.700 0.000 0.000 2.593 60 S HA 0.353 4.821 4.470 -0.003 0.000 0.269 60 S C 0.607 175.212 174.600 0.008 0.000 1.334 60 S CA -0.218 57.982 58.200 -0.000 0.000 1.015 60 S CB 1.214 64.407 63.200 -0.012 0.000 0.912 60 S HN 0.253 nan 8.310 nan 0.000 0.541 61 L N 0.693 121.924 121.223 0.013 0.000 2.781 61 L HA 0.200 4.539 4.340 -0.003 0.000 0.245 61 L C 0.580 177.472 176.870 0.038 0.000 1.118 61 L CA -0.043 54.811 54.840 0.025 0.000 0.918 61 L CB 0.121 42.193 42.059 0.022 0.000 1.246 61 L HN 0.644 nan 8.230 nan 0.000 0.526 62 D N -1.031 119.389 120.400 0.033 0.000 2.313 62 D HA -0.103 4.535 4.640 -0.003 0.000 0.247 62 D C 0.897 177.236 176.300 0.065 0.000 1.094 62 D CA -0.385 53.649 54.000 0.057 0.000 0.925 62 D CB 1.387 42.213 40.800 0.042 0.000 1.188 62 D HN 0.042 nan 8.370 nan 0.000 0.430 63 Y N 1.191 121.493 120.300 0.005 0.000 2.128 63 Y HA -0.231 4.318 4.550 -0.003 0.000 0.284 63 Y C 2.066 177.969 175.900 0.005 0.000 1.154 63 Y CA 1.918 60.021 58.100 0.005 0.000 1.149 63 Y CB -0.045 38.417 38.460 0.003 0.000 0.976 63 Y HN 0.408 nan 8.280 nan 0.000 0.505 64 E N -0.039 119.974 120.200 -0.312 0.000 2.058 64 E HA -0.195 4.154 4.350 -0.003 0.000 0.194 64 E C 2.424 178.881 176.600 -0.238 0.000 0.997 64 E CA 1.302 57.497 56.400 -0.342 0.000 0.801 64 E CB -0.755 28.884 29.700 -0.103 0.000 0.746 64 E HN 0.663 nan 8.360 nan 0.000 0.450 65 G N 0.962 109.684 108.800 -0.130 0.000 2.422 65 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.218 65 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.218 65 G C 1.633 176.479 174.900 -0.091 0.000 1.146 65 G CA 0.636 45.684 45.100 -0.086 0.000 0.769 65 G HN 0.092 nan 8.290 nan 0.000 0.547 66 M N 0.036 119.576 119.600 -0.100 0.000 2.086 66 M HA -0.084 4.394 4.480 -0.003 0.000 0.261 66 M C 2.710 178.950 176.300 -0.100 0.000 1.067 66 M CA 1.143 56.400 55.300 -0.072 0.000 1.116 66 M CB -0.329 32.252 32.600 -0.032 0.000 1.348 66 M HN 0.139 nan 8.290 nan 0.000 0.407 67 V N -0.200 119.594 119.914 -0.199 0.000 2.307 67 V HA -0.261 3.857 4.120 -0.003 0.000 0.245 67 V C 2.344 178.366 176.094 -0.121 0.000 1.045 67 V CA 1.772 63.961 62.300 -0.185 0.000 1.024 67 V CB -0.888 30.724 31.823 -0.352 0.000 0.651 67 V HN 0.465 nan 8.190 nan 0.000 0.449 68 R N 0.117 120.539 120.500 -0.129 0.000 2.096 68 R HA -0.233 4.105 4.340 -0.003 0.000 0.240 68 R C 2.326 178.594 176.300 -0.053 0.000 1.139 68 R CA 2.292 58.344 56.100 -0.080 0.000 0.952 68 R CB -0.200 30.056 30.300 -0.073 0.000 0.854 68 R HN 0.641 nan 8.270 nan 0.000 0.436 69 E N -0.576 119.594 120.200 -0.049 0.000 2.107 69 E HA -0.111 4.238 4.350 -0.003 0.000 0.191 69 E C 1.932 178.519 176.600 -0.021 0.000 0.982 69 E CA 0.799 57.181 56.400 -0.029 0.000 0.809 69 E CB -0.034 29.652 29.700 -0.024 0.000 0.756 69 E HN 0.434 nan 8.360 nan 0.000 0.459 70 A N 1.668 124.473 122.820 -0.024 0.000 1.902 70 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 70 A C 2.075 179.653 177.584 -0.010 0.000 1.181 70 A CA 1.374 53.404 52.037 -0.010 0.000 0.623 70 A CB -0.389 18.607 19.000 -0.008 0.000 0.818 70 A HN 0.071 nan 8.150 nan 0.000 0.443 71 R N -0.600 119.888 120.500 -0.019 0.000 2.115 71 R HA -0.130 4.209 4.340 -0.003 0.000 0.230 71 R C 2.276 178.569 176.300 -0.013 0.000 1.111 71 R CA 1.448 57.538 56.100 -0.015 0.000 0.976 71 R CB -0.250 30.037 30.300 -0.021 0.000 0.870 71 R HN 0.850 nan 8.270 nan 0.000 0.445 72 E N 1.183 121.374 120.200 -0.015 0.000 2.047 72 E HA -0.174 4.174 4.350 -0.003 0.000 0.191 72 E C 1.886 178.482 176.600 -0.007 0.000 0.987 72 E CA 0.955 57.348 56.400 -0.011 0.000 0.799 72 E CB -0.060 29.632 29.700 -0.013 0.000 0.752 72 E HN 0.260 nan 8.360 nan 0.000 0.449 73 L N 0.609 121.829 121.223 -0.005 0.000 2.046 73 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 73 L C 2.759 179.631 176.870 0.003 0.000 1.077 73 L CA 1.077 55.917 54.840 0.000 0.000 0.747 73 L CB -0.567 41.494 42.059 0.004 0.000 0.896 73 L HN 0.299 nan 8.230 nan 0.000 0.432 74 A N 0.291 123.113 122.820 0.003 0.000 1.978 74 A HA -0.241 4.077 4.320 -0.003 0.000 0.220 74 A C 2.163 179.744 177.584 -0.005 0.000 1.170 74 A CA 1.662 53.701 52.037 0.003 0.000 0.636 74 A CB -0.518 18.483 19.000 0.003 0.000 0.810 74 A HN 0.670 nan 8.150 nan 0.000 0.448 75 Q N -0.461 119.335 119.800 -0.007 0.000 2.437 75 Q HA -0.019 4.320 4.340 -0.003 0.000 0.210 75 Q C 1.708 177.704 176.000 -0.008 0.000 0.972 75 Q CA 1.122 56.919 55.803 -0.010 0.000 0.903 75 Q CB -0.554 28.178 28.738 -0.010 0.000 0.967 75 Q HN 0.689 nan 8.270 nan 0.000 0.486 76 I N 0.577 121.145 120.570 -0.002 0.000 2.226 76 I HA -0.146 4.023 4.170 -0.003 0.000 0.245 76 I C 1.191 177.312 176.117 0.007 0.000 1.100 76 I CA 0.828 62.130 61.300 0.003 0.000 1.374 76 I CB 0.197 38.202 38.000 0.008 0.000 1.057 76 I HN 0.122 nan 8.210 nan 0.000 0.413 77 S N -1.109 114.593 115.700 0.004 0.000 2.565 77 S HA 0.180 4.649 4.470 -0.003 0.000 0.274 77 S C -0.015 174.553 174.600 -0.054 0.000 1.144 77 S CA -0.721 57.475 58.200 -0.006 0.000 0.849 77 S CB 1.112 64.353 63.200 0.069 0.000 1.103 77 S HN 0.173 nan 8.310 nan 0.000 0.455 78 E N 1.500 121.597 120.200 -0.172 0.000 2.265 78 E HA -0.057 4.291 4.350 -0.003 0.000 0.196 78 E C 0.463 176.916 176.600 -0.246 0.000 0.996 78 E CA 1.444 57.694 56.400 -0.250 0.000 0.832 78 E CB -0.273 29.207 29.700 -0.367 0.000 0.756 78 E HN 0.662 nan 8.360 nan 0.000 0.491 79 Y N 0.298 120.603 120.300 0.008 0.000 2.519 79 Y HA 0.079 4.628 4.550 -0.002 0.000 0.287 79 Y C 0.691 176.587 175.900 -0.007 0.000 1.128 79 Y CA -0.385 57.717 58.100 0.003 0.000 1.282 79 Y CB 0.014 38.465 38.460 -0.016 0.000 1.027 79 Y HN -0.172 nan 8.280 nan 0.000 0.551 80 V N 1.654 121.639 119.914 0.118 0.000 2.585 80 V HA 0.080 4.199 4.120 -0.003 0.000 0.296 80 V C 0.131 176.266 176.094 0.068 0.000 1.035 80 V CA -0.471 61.868 62.300 0.066 0.000 1.084 80 V CB 0.745 32.591 31.823 0.038 0.000 0.953 80 V HN -0.167 nan 8.190 nan 0.000 0.483 81 V N 5.968 125.916 119.914 0.056 0.000 2.495 81 V HA 0.460 4.579 4.120 -0.003 0.000 0.298 81 V C -0.140 175.992 176.094 0.063 0.000 1.031 81 V CA -0.725 61.631 62.300 0.092 0.000 0.871 81 V CB 1.964 33.858 31.823 0.118 0.000 0.988 81 V HN 0.569 nan 8.190 nan 0.000 0.432 82 I N 4.169 124.785 120.570 0.075 0.000 2.325 82 I HA 0.317 4.485 4.170 -0.003 0.000 0.291 82 I C 0.561 176.719 176.117 0.068 0.000 1.019 82 I CA -0.493 60.841 61.300 0.055 0.000 1.302 82 I CB 0.947 38.974 38.000 0.045 0.000 1.401 82 I HN 0.552 nan 8.210 nan 0.000 0.485 83 K N 6.710 127.142 120.400 0.053 0.000 2.383 83 K HA 0.394 4.712 4.320 -0.003 0.000 0.286 83 K C -0.524 176.112 176.600 0.060 0.000 1.051 83 K CA -0.266 56.058 56.287 0.062 0.000 0.974 83 K CB 1.243 33.775 32.500 0.054 0.000 0.968 83 K HN 0.402 nan 8.250 nan 0.000 0.475 84 I N 6.139 126.751 120.570 0.069 0.000 2.436 84 I HA 0.254 4.422 4.170 -0.003 0.000 0.289 84 I C -2.159 173.993 176.117 0.058 0.000 1.010 84 I CA -2.812 58.524 61.300 0.060 0.000 1.098 84 I CB 1.701 39.740 38.000 0.064 0.000 1.266 84 I HN 0.318 nan 8.210 nan 0.000 0.434 85 P HA 0.084 nan 4.420 nan 0.000 0.271 85 P C -0.313 177.009 177.300 0.036 0.000 1.218 85 P CA -0.591 62.530 63.100 0.036 0.000 0.780 85 P CB 0.810 32.528 31.700 0.030 0.000 0.901 86 M N 3.979 123.596 119.600 0.028 0.000 2.869 86 M HA 0.178 4.656 4.480 -0.003 0.000 0.299 86 M C -0.604 175.715 176.300 0.033 0.000 1.508 86 M CA 0.324 55.643 55.300 0.031 0.000 1.551 86 M CB -1.645 30.971 32.600 0.027 0.000 1.384 86 M HN 0.413 nan 8.290 nan 0.000 0.491 87 T N 2.384 116.957 114.554 0.032 0.000 2.883 87 T HA 0.666 5.014 4.350 -0.003 0.000 0.296 87 T C -2.402 172.312 174.700 0.024 0.000 1.117 87 T CA -1.554 60.563 62.100 0.028 0.000 1.006 87 T CB 1.423 70.309 68.868 0.031 0.000 1.191 87 T HN 0.228 nan 8.240 nan 0.000 0.508 88 P HA -0.114 nan 4.420 nan 0.000 0.215 88 P C 0.923 178.226 177.300 0.006 0.000 1.163 88 P CA 1.305 64.406 63.100 0.002 0.000 0.894 88 P CB -0.039 31.659 31.700 -0.003 0.000 0.791 89 D N -1.323 119.097 120.400 0.032 0.000 2.144 89 D HA -0.083 4.555 4.640 -0.003 0.000 0.199 89 D C 2.226 178.600 176.300 0.122 0.000 0.984 89 D CA 1.599 55.648 54.000 0.082 0.000 0.834 89 D CB -1.106 39.766 40.800 0.119 0.000 0.955 89 D HN 0.140 nan 8.370 nan 0.000 0.465 90 G N 0.716 109.566 108.800 0.084 0.000 2.422 90 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.218 90 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.218 90 G C 1.574 176.519 174.900 0.075 0.000 1.146 90 G CA 0.168 45.317 45.100 0.082 0.000 0.769 90 G HN 0.211 nan 8.290 nan 0.000 0.547 91 I N 0.464 121.061 120.570 0.045 0.000 2.500 91 I HA -0.017 4.152 4.170 -0.003 0.000 0.252 91 I C 2.538 178.665 176.117 0.015 0.000 1.142 91 I CA 0.931 62.244 61.300 0.022 0.000 1.451 91 I CB -0.568 37.431 38.000 -0.001 0.000 1.093 91 I HN 0.214 nan 8.210 nan 0.000 0.430 92 K N 1.203 121.603 120.400 -0.001 0.000 2.063 92 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 92 K C 2.180 178.841 176.600 0.103 0.000 1.048 92 K CA 1.604 57.846 56.287 -0.074 0.000 0.928 92 K CB 0.058 32.387 32.500 -0.285 0.000 0.713 92 K HN 0.242 nan 8.250 nan 0.000 0.442 93 A N 0.558 123.548 122.820 0.283 0.000 1.902 93 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 93 A C 2.226 179.903 177.584 0.155 0.000 1.181 93 A CA 1.574 53.798 52.037 0.312 0.000 0.623 93 A CB -0.618 18.500 19.000 0.197 0.000 0.818 93 A HN 0.165 nan 8.150 nan 0.000 0.443 94 V N 0.406 120.380 119.914 0.099 0.000 2.287 94 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 94 V C 2.617 178.739 176.094 0.047 0.000 1.053 94 V CA 2.251 64.587 62.300 0.061 0.000 1.027 94 V CB -0.614 31.233 31.823 0.040 0.000 0.646 94 V HN 0.495 nan 8.190 nan 0.000 0.447 95 K N -0.104 120.319 120.400 0.039 0.000 2.032 95 K HA -0.196 4.122 4.320 -0.003 0.000 0.209 95 K C 2.268 178.894 176.600 0.044 0.000 1.048 95 K CA 2.245 58.544 56.287 0.021 0.000 0.927 95 K CB -0.638 31.860 32.500 -0.003 0.000 0.712 95 K HN 0.508 nan 8.250 nan 0.000 0.441 96 T N 2.125 116.733 114.554 0.091 0.000 2.652 96 T HA -0.113 4.236 4.350 -0.003 0.000 0.267 96 T C 1.982 176.723 174.700 0.068 0.000 1.039 96 T CA 1.387 63.552 62.100 0.108 0.000 1.153 96 T CB -0.156 68.842 68.868 0.217 0.000 0.863 96 T HN 0.157 nan 8.240 nan 0.000 0.428 97 L N 0.949 122.211 121.223 0.064 0.000 2.093 97 L HA -0.080 4.259 4.340 -0.003 0.000 0.208 97 L C 2.861 179.749 176.870 0.030 0.000 1.085 97 L CA 0.968 55.832 54.840 0.040 0.000 0.755 97 L CB -0.690 41.394 42.059 0.040 0.000 0.904 97 L HN 0.258 nan 8.230 nan 0.000 0.435 98 S N 0.662 116.378 115.700 0.028 0.000 2.370 98 S HA -0.230 4.239 4.470 -0.003 0.000 0.226 98 S C 2.233 176.840 174.600 0.011 0.000 1.033 98 S CA 1.287 59.496 58.200 0.015 0.000 1.011 98 S CB -0.509 62.695 63.200 0.005 0.000 0.852 98 S HN 0.497 nan 8.310 nan 0.000 0.457 99 A N 1.735 124.564 122.820 0.015 0.000 2.019 99 A HA -0.128 4.191 4.320 -0.003 0.000 0.219 99 A C 1.812 179.403 177.584 0.011 0.000 1.164 99 A CA 1.196 53.240 52.037 0.012 0.000 0.644 99 A CB -0.375 18.635 19.000 0.017 0.000 0.805 99 A HN 0.649 nan 8.150 nan 0.000 0.449 100 E N -1.162 119.047 120.200 0.014 0.000 2.444 100 E HA 0.315 4.664 4.350 -0.003 0.000 0.191 100 E C 0.934 177.537 176.600 0.006 0.000 1.041 100 E CA 0.181 56.587 56.400 0.010 0.000 0.883 100 E CB -0.101 29.605 29.700 0.011 0.000 1.024 100 E HN 0.678 nan 8.360 nan 0.000 0.470 101 G N 2.115 110.919 108.800 0.007 0.000 2.153 101 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.252 101 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.252 101 G C 0.175 175.080 174.900 0.009 0.000 0.994 101 G CA 0.047 45.150 45.100 0.005 0.000 0.698 101 G HN 0.311 nan 8.290 nan 0.000 0.521 102 I N 0.563 121.142 120.570 0.015 0.000 2.342 102 I HA 0.297 4.465 4.170 -0.003 0.000 0.291 102 I C 0.659 176.798 176.117 0.037 0.000 1.010 102 I CA -0.605 60.709 61.300 0.022 0.000 1.308 102 I CB 1.064 39.076 38.000 0.020 0.000 1.400 102 I HN -0.017 nan 8.210 nan 0.000 0.488 103 K N 4.376 124.808 120.400 0.054 0.000 2.270 103 K HA 0.390 4.708 4.320 -0.003 0.000 0.276 103 K C -0.230 176.439 176.600 0.114 0.000 1.023 103 K CA -0.271 56.068 56.287 0.085 0.000 0.955 103 K CB 0.922 33.500 32.500 0.131 0.000 0.975 103 K HN 0.630 nan 8.250 nan 0.000 0.471 104 T N -0.719 113.914 114.554 0.132 0.000 2.900 104 T HA 0.393 4.742 4.350 -0.003 0.000 0.295 104 T C -0.882 173.961 174.700 0.238 0.000 1.044 104 T CA -1.083 61.103 62.100 0.144 0.000 0.995 104 T CB 1.420 70.344 68.868 0.093 0.000 1.072 104 T HN 0.400 nan 8.240 nan 0.000 0.473 105 N N 1.615 120.442 118.700 0.211 0.000 2.540 105 N HA 0.326 5.064 4.740 -0.003 0.000 0.275 105 N C -1.268 174.333 175.510 0.152 0.000 1.053 105 N CA -0.592 52.601 53.050 0.237 0.000 0.876 105 N CB 1.415 40.005 38.487 0.172 0.000 1.284 105 N HN 0.567 nan 8.380 nan 0.000 0.518 106 V N 2.596 122.597 119.914 0.144 0.000 2.455 106 V HA 0.317 4.435 4.120 -0.003 0.000 0.273 106 V C 0.956 177.111 176.094 0.102 0.000 1.045 106 V CA -0.047 62.315 62.300 0.103 0.000 0.976 106 V CB 0.728 32.600 31.823 0.083 0.000 0.993 106 V HN 0.671 nan 8.190 nan 0.000 0.475 107 T N 4.412 119.022 114.554 0.093 0.000 2.927 107 T HA 0.618 4.966 4.350 -0.003 0.000 0.286 107 T C 0.200 174.903 174.700 0.006 0.000 1.040 107 T CA -0.544 61.635 62.100 0.131 0.000 1.010 107 T CB 0.641 69.612 68.868 0.171 0.000 1.177 107 T HN 0.617 nan 8.240 nan 0.000 0.546 108 L N 0.701 121.820 121.223 -0.173 0.000 3.634 108 L HA -0.114 4.224 4.340 -0.003 0.000 0.423 108 L C -0.382 176.229 176.870 -0.432 0.000 1.253 108 L CA -0.228 54.279 54.840 -0.555 0.000 0.885 108 L CB -1.807 40.143 42.059 -0.182 0.000 1.789 108 L HN 0.288 nan 8.230 nan 0.000 0.904 109 V N 0.401 120.054 119.914 -0.436 0.000 2.432 109 V HA 0.269 4.388 4.120 -0.003 0.000 0.275 109 V C 0.624 176.395 176.094 -0.538 0.000 1.043 109 V CA 0.290 62.431 62.300 -0.266 0.000 0.925 109 V CB 1.377 33.144 31.823 -0.093 0.000 0.985 109 V HN 0.279 nan 8.190 nan 0.000 0.466 110 F N 1.966 121.927 119.950 0.018 0.000 2.798 110 F HA 0.274 4.799 4.527 -0.003 0.000 0.328 110 F C 0.929 176.743 175.800 0.024 0.000 1.098 110 F CA -0.055 57.959 58.000 0.024 0.000 1.172 110 F CB 0.780 39.774 39.000 -0.009 0.000 1.072 110 F HN 0.533 nan 8.300 nan 0.000 0.555 111 S N -0.606 115.181 115.700 0.144 0.000 2.564 111 S HA 0.469 4.937 4.470 -0.003 0.000 0.274 111 S C -2.404 172.237 174.600 0.069 0.000 1.124 111 S CA -1.305 56.957 58.200 0.103 0.000 0.869 111 S CB 2.219 65.478 63.200 0.099 0.000 1.105 111 S HN -0.205 nan 8.310 nan 0.000 0.472 112 P HA -0.001 nan 4.420 nan 0.000 0.220 112 P C 1.475 178.835 177.300 0.099 0.000 1.148 112 P CA 1.557 64.703 63.100 0.076 0.000 0.803 112 P CB -0.280 31.470 31.700 0.083 0.000 0.782 113 A N 0.473 123.342 122.820 0.082 0.000 1.877 113 A HA -0.229 4.090 4.320 -0.003 0.000 0.216 113 A C 2.407 180.028 177.584 0.062 0.000 1.186 113 A CA 1.549 53.629 52.037 0.073 0.000 0.620 113 A CB -1.412 17.623 19.000 0.058 0.000 0.822 113 A HN 0.157 nan 8.150 nan 0.000 0.443 114 Q N -0.715 119.122 119.800 0.060 0.000 2.061 114 Q HA -0.182 4.157 4.340 -0.003 0.000 0.204 114 Q C 2.425 178.458 176.000 0.055 0.000 0.984 114 Q CA 1.543 57.376 55.803 0.050 0.000 0.846 114 Q CB -0.416 28.356 28.738 0.056 0.000 0.902 114 Q HN 0.693 nan 8.270 nan 0.000 0.421 115 A N 0.659 123.526 122.820 0.077 0.000 1.972 115 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 115 A C 2.002 179.719 177.584 0.222 0.000 1.169 115 A CA 1.124 53.242 52.037 0.135 0.000 0.635 115 A CB -0.566 18.474 19.000 0.068 0.000 0.810 115 A HN 0.304 nan 8.150 nan 0.000 0.446 116 I N -0.286 120.374 120.570 0.150 0.000 2.179 116 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 116 I C 2.355 178.372 176.117 -0.167 0.000 1.088 116 I CA 1.127 62.422 61.300 -0.009 0.000 1.357 116 I CB -0.329 37.706 38.000 0.059 0.000 1.051 116 I HN 0.292 nan 8.210 nan 0.000 0.409 117 L N 0.433 121.614 121.223 -0.069 0.000 2.042 117 L HA -0.249 4.089 4.340 -0.003 0.000 0.210 117 L C 2.857 179.665 176.870 -0.102 0.000 1.076 117 L CA 1.445 56.236 54.840 -0.082 0.000 0.749 117 L CB -0.914 41.126 42.059 -0.032 0.000 0.893 117 L HN 0.276 nan 8.230 nan 0.000 0.432 118 A N 0.144 122.930 122.820 -0.057 0.000 1.877 118 A HA -0.181 4.138 4.320 -0.003 0.000 0.216 118 A C 2.548 180.056 177.584 -0.127 0.000 1.186 118 A CA 1.892 53.906 52.037 -0.038 0.000 0.620 118 A CB -0.740 18.285 19.000 0.041 0.000 0.822 118 A HN 0.409 nan 8.150 nan 0.000 0.443 119 A N -0.437 122.218 122.820 -0.276 0.000 1.898 119 A HA -0.130 4.189 4.320 -0.003 0.000 0.216 119 A C 2.112 179.370 177.584 -0.543 0.000 1.181 119 A CA 1.663 53.358 52.037 -0.571 0.000 0.620 119 A CB -0.399 17.746 19.000 -1.425 0.000 0.819 119 A HN 0.497 nan 8.150 nan 0.000 0.442 120 K N -0.320 119.768 120.400 -0.521 0.000 2.097 120 K HA -0.073 4.246 4.320 -0.003 0.000 0.206 120 K C 2.120 178.620 176.600 -0.168 0.000 1.049 120 K CA 1.095 57.197 56.287 -0.309 0.000 0.933 120 K CB -0.299 32.062 32.500 -0.232 0.000 0.717 120 K HN 0.451 nan 8.250 nan 0.000 0.442 121 A N 0.471 123.207 122.820 -0.140 0.000 2.119 121 A HA 0.050 4.368 4.320 -0.003 0.000 0.217 121 A C 1.354 178.901 177.584 -0.062 0.000 1.153 121 A CA 1.284 53.274 52.037 -0.078 0.000 0.692 121 A CB -0.290 18.680 19.000 -0.051 0.000 0.799 121 A HN 0.443 nan 8.150 nan 0.000 0.458 122 G N -2.077 106.671 108.800 -0.088 0.000 2.141 122 G HA2 0.196 4.155 3.960 -0.003 0.000 0.195 122 G HA3 0.196 4.155 3.960 -0.003 0.000 0.195 122 G C 0.277 175.151 174.900 -0.043 0.000 1.012 122 G CA 0.132 45.195 45.100 -0.063 0.000 0.696 122 G HN 1.518 nan 8.290 nan 0.000 0.508 123 A N -0.162 122.633 122.820 -0.040 0.000 2.498 123 A HA 0.615 4.933 4.320 -0.003 0.000 0.239 123 A C 1.664 179.232 177.584 -0.027 0.000 1.068 123 A CA 1.480 53.518 52.037 0.002 0.000 0.766 123 A CB 0.246 19.268 19.000 0.038 0.000 1.003 123 A HN 0.870 nan 8.150 nan 0.000 0.497 124 T N 1.072 115.604 114.554 -0.038 0.000 2.812 124 T HA 0.039 4.388 4.350 -0.003 0.000 0.264 124 T C -0.036 174.407 174.700 -0.429 0.000 1.042 124 T CA 1.668 63.626 62.100 -0.237 0.000 1.140 124 T CB -0.326 68.397 68.868 -0.241 0.000 0.870 124 T HN 0.599 nan 8.240 nan 0.000 0.445 125 Y N -1.040 119.326 120.300 0.109 0.000 2.576 125 Y HA 0.679 5.228 4.550 -0.003 0.000 0.346 125 Y C -0.481 175.486 175.900 0.113 0.000 1.018 125 Y CA -1.409 56.766 58.100 0.124 0.000 1.050 125 Y CB 1.702 40.242 38.460 0.134 0.000 1.280 125 Y HN -0.186 nan 8.280 nan 0.000 0.474 126 V N 1.130 121.211 119.914 0.278 0.000 2.735 126 V HA 0.646 4.764 4.120 -0.003 0.000 0.310 126 V C -1.090 175.067 176.094 0.104 0.000 1.061 126 V CA -0.443 61.957 62.300 0.167 0.000 0.913 126 V CB 2.060 33.972 31.823 0.147 0.000 1.005 126 V HN 0.794 nan 8.190 nan 0.000 0.428 127 S N 7.781 123.525 115.700 0.073 0.000 2.532 127 S HA 0.481 4.949 4.470 -0.003 0.000 0.256 127 S C -2.821 171.792 174.600 0.022 0.000 1.298 127 S CA -0.967 57.244 58.200 0.020 0.000 1.166 127 S CB 1.234 64.456 63.200 0.036 0.000 1.022 127 S HN 0.684 nan 8.310 nan 0.000 0.480 128 P HA 0.258 nan 4.420 nan 0.000 0.276 128 P C -0.798 176.441 177.300 -0.102 0.000 1.230 128 P CA -0.404 62.648 63.100 -0.080 0.000 0.776 128 P CB 0.204 31.840 31.700 -0.108 0.000 0.888 129 F N 2.674 122.367 119.950 -0.429 0.000 2.351 129 F HA 0.075 4.601 4.527 -0.002 0.000 0.362 129 F C 1.482 177.208 175.800 -0.124 0.000 1.131 129 F CA -0.142 57.676 58.000 -0.303 0.000 1.187 129 F CB -0.196 38.539 39.000 -0.442 0.000 1.434 129 F HN 0.066 nan 8.300 nan 0.000 0.553 130 V N 2.622 122.472 119.914 -0.107 0.000 2.244 130 V HA -0.210 3.908 4.120 -0.003 0.000 0.244 130 V C 2.420 178.481 176.094 -0.055 0.000 1.042 130 V CA 2.335 64.551 62.300 -0.141 0.000 1.006 130 V CB -1.074 30.515 31.823 -0.390 0.000 0.641 130 V HN 0.827 nan 8.190 nan 0.000 0.446 131 G N -0.548 108.197 108.800 -0.092 0.000 2.442 131 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.219 131 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.219 131 G C 1.766 176.779 174.900 0.189 0.000 1.141 131 G CA 0.703 45.874 45.100 0.119 0.000 0.763 131 G HN 0.403 nan 8.290 nan 0.000 0.554 132 R N -0.875 119.776 120.500 0.252 0.000 2.115 132 R HA 0.068 4.407 4.340 -0.003 0.000 0.230 132 R C 2.630 179.073 176.300 0.237 0.000 1.111 132 R CA 1.006 57.282 56.100 0.293 0.000 0.976 132 R CB -0.200 30.396 30.300 0.493 0.000 0.870 132 R HN 0.282 nan 8.270 nan 0.000 0.445 133 M N 0.274 120.040 119.600 0.277 0.000 2.200 133 M HA -0.107 4.372 4.480 -0.003 0.000 0.265 133 M C 1.311 177.695 176.300 0.140 0.000 1.066 133 M CA 1.387 56.807 55.300 0.200 0.000 1.127 133 M CB -0.648 32.092 32.600 0.233 0.000 1.379 133 M HN -0.033 nan 8.290 nan 0.000 0.420 134 D N 1.063 121.555 120.400 0.153 0.000 2.133 134 D HA -0.170 4.469 4.640 -0.003 0.000 0.195 134 D C 1.326 177.700 176.300 0.123 0.000 0.997 134 D CA 1.326 55.418 54.000 0.153 0.000 0.840 134 D CB -0.176 40.765 40.800 0.234 0.000 0.947 134 D HN 0.283 nan 8.370 nan 0.000 0.452 135 D N -0.698 119.775 120.400 0.123 0.000 2.312 135 D HA -0.017 4.622 4.640 -0.003 0.000 0.211 135 D C 1.692 178.029 176.300 0.061 0.000 0.964 135 D CA 0.195 54.250 54.000 0.091 0.000 0.877 135 D CB -0.054 40.804 40.800 0.097 0.000 0.924 135 D HN 0.270 nan 8.370 nan 0.000 0.515 136 L N -0.269 120.988 121.223 0.057 0.000 2.610 136 L HA 0.055 4.393 4.340 -0.003 0.000 0.232 136 L C 0.605 177.497 176.870 0.035 0.000 1.149 136 L CA 0.069 54.928 54.840 0.032 0.000 0.872 136 L CB -0.195 41.873 42.059 0.015 0.000 0.992 136 L HN -0.156 nan 8.230 nan 0.000 0.447 137 S N -0.247 115.483 115.700 0.049 0.000 3.476 137 S HA -0.243 4.225 4.470 -0.003 0.000 0.309 137 S C 0.749 175.376 174.600 0.045 0.000 1.222 137 S CA 1.118 59.346 58.200 0.046 0.000 0.922 137 S CB -1.536 61.683 63.200 0.033 0.000 1.023 137 S HN 0.676 nan 8.310 nan 0.000 0.591 138 N N 1.374 120.105 118.700 0.052 0.000 2.268 138 N HA 0.132 4.870 4.740 -0.003 0.000 0.204 138 N C -0.635 174.912 175.510 0.062 0.000 1.124 138 N CA 0.062 53.142 53.050 0.051 0.000 0.838 138 N CB 0.384 38.900 38.487 0.047 0.000 0.994 138 N HN 0.361 nan 8.380 nan 0.000 0.489 139 D N -0.103 120.340 120.400 0.072 0.000 4.161 139 D HA -0.109 4.529 4.640 -0.003 0.000 0.246 139 D C 0.958 177.305 176.300 0.078 0.000 1.064 139 D CA 0.550 54.596 54.000 0.076 0.000 1.187 139 D CB -0.907 39.929 40.800 0.060 0.000 0.871 139 D HN 0.437 nan 8.370 nan 0.000 0.413 140 G N 2.360 111.214 108.800 0.091 0.000 2.448 140 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.218 140 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.218 140 G C 1.602 176.515 174.900 0.022 0.000 1.135 140 G CA 0.636 45.776 45.100 0.066 0.000 0.784 140 G HN 0.455 nan 8.290 nan 0.000 0.543 141 M N 0.032 119.655 119.600 0.038 0.000 2.254 141 M HA 0.092 4.571 4.480 -0.003 0.000 0.265 141 M C 2.361 178.672 176.300 0.018 0.000 1.066 141 M CA 0.769 56.082 55.300 0.021 0.000 1.123 141 M CB -0.688 31.952 32.600 0.067 0.000 1.388 141 M HN 0.299 nan 8.290 nan 0.000 0.425 142 R N 0.811 121.330 120.500 0.032 0.000 2.075 142 R HA -0.165 4.173 4.340 -0.003 0.000 0.232 142 R C 2.264 178.577 176.300 0.022 0.000 1.126 142 R CA 1.739 57.856 56.100 0.028 0.000 0.963 142 R CB -0.211 30.110 30.300 0.036 0.000 0.858 142 R HN 0.431 nan 8.270 nan 0.000 0.435 143 M N -0.319 119.299 119.600 0.029 0.000 2.175 143 M HA -0.078 4.400 4.480 -0.003 0.000 0.264 143 M C 1.986 178.284 176.300 -0.004 0.000 1.063 143 M CA 1.521 56.837 55.300 0.027 0.000 1.119 143 M CB -0.520 32.111 32.600 0.052 0.000 1.377 143 M HN 0.156 nan 8.290 nan 0.000 0.415 144 L N 1.317 122.526 121.223 -0.023 0.000 2.046 144 L HA 0.093 4.431 4.340 -0.003 0.000 0.208 144 L C 2.482 179.321 176.870 -0.050 0.000 1.077 144 L CA 2.320 57.125 54.840 -0.059 0.000 0.747 144 L CB -1.231 40.782 42.059 -0.076 0.000 0.896 144 L HN 0.454 nan 8.230 nan 0.000 0.432 145 G N -1.358 107.428 108.800 -0.025 0.000 2.442 145 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.219 145 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.219 145 G C 1.468 176.365 174.900 -0.005 0.000 1.141 145 G CA 0.847 45.938 45.100 -0.014 0.000 0.763 145 G HN 0.521 nan 8.290 nan 0.000 0.554 146 E N -0.208 119.994 120.200 0.004 0.000 2.072 146 E HA -0.011 4.337 4.350 -0.003 0.000 0.191 146 E C 2.493 179.111 176.600 0.030 0.000 0.985 146 E CA 0.421 56.835 56.400 0.024 0.000 0.801 146 E CB -0.104 29.617 29.700 0.035 0.000 0.750 146 E HN 0.460 nan 8.360 nan 0.000 0.452 147 I N 0.544 121.104 120.570 -0.016 0.000 2.226 147 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 147 I C 2.281 178.333 176.117 -0.109 0.000 1.100 147 I CA 0.744 61.995 61.300 -0.082 0.000 1.374 147 I CB -0.093 37.785 38.000 -0.204 0.000 1.057 147 I HN 0.009 nan 8.210 nan 0.000 0.413 148 V N 0.620 120.479 119.914 -0.091 0.000 2.343 148 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 148 V C 2.449 178.569 176.094 0.042 0.000 1.051 148 V CA 2.131 64.412 62.300 -0.032 0.000 1.036 148 V CB -0.596 31.207 31.823 -0.033 0.000 0.654 148 V HN 0.418 nan 8.190 nan 0.000 0.451 149 E N 0.263 120.482 120.200 0.033 0.000 2.072 149 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 149 E C 1.996 178.627 176.600 0.052 0.000 0.985 149 E CA 1.452 57.870 56.400 0.028 0.000 0.801 149 E CB -0.265 29.444 29.700 0.015 0.000 0.750 149 E HN 0.605 nan 8.360 nan 0.000 0.452 150 I N -0.303 120.350 120.570 0.138 0.000 2.179 150 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 150 I C 1.711 178.027 176.117 0.331 0.000 1.088 150 I CA 0.967 62.415 61.300 0.246 0.000 1.357 150 I CB -0.278 37.956 38.000 0.391 0.000 1.051 150 I HN 0.200 nan 8.210 nan 0.000 0.409 151 Y N 1.169 121.569 120.300 0.167 0.000 2.293 151 Y HA -0.154 4.394 4.550 -0.002 0.000 0.291 151 Y C 2.434 178.326 175.900 -0.013 0.000 1.137 151 Y CA 0.750 58.962 58.100 0.185 0.000 1.202 151 Y CB -0.843 37.762 38.460 0.242 0.000 0.990 151 Y HN 0.253 nan 8.280 nan 0.000 0.537 152 N N 0.068 118.834 118.700 0.109 0.000 2.270 152 N HA -0.138 4.600 4.740 -0.003 0.000 0.181 152 N C 1.388 176.809 175.510 -0.148 0.000 1.016 152 N CA 0.867 53.909 53.050 -0.014 0.000 0.870 152 N CB -0.400 38.081 38.487 -0.009 0.000 0.979 152 N HN 0.335 nan 8.380 nan 0.000 0.431 153 N N 0.167 118.707 118.700 -0.266 0.000 2.166 153 N HA -0.126 4.613 4.740 -0.003 0.000 0.186 153 N C 0.807 175.891 175.510 -0.712 0.000 1.019 153 N CA 1.094 53.809 53.050 -0.558 0.000 0.856 153 N CB -0.208 37.750 38.487 -0.880 0.000 0.993 153 N HN 0.398 nan 8.380 nan 0.000 0.426 154 Y N -1.155 118.937 120.300 -0.348 0.000 2.445 154 Y HA 0.356 4.904 4.550 -0.002 0.000 0.247 154 Y C 1.445 177.017 175.900 -0.547 0.000 1.129 154 Y CA -0.206 57.556 58.100 -0.564 0.000 1.251 154 Y CB 0.030 37.818 38.460 -1.120 0.000 1.176 154 Y HN -0.004 nan 8.280 nan 0.000 0.522 155 G N 0.979 109.614 108.800 -0.276 0.000 2.305 155 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.287 155 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.287 155 G C -0.214 174.607 174.900 -0.131 0.000 1.036 155 G CA -0.214 44.797 45.100 -0.148 0.000 0.887 155 G HN 0.122 nan 8.290 nan 0.000 0.505 156 F N -0.120 119.785 119.950 -0.075 0.000 2.629 156 F HA 0.241 4.766 4.527 -0.003 0.000 0.377 156 F C 1.666 177.390 175.800 -0.125 0.000 1.101 156 F CA 0.340 58.220 58.000 -0.199 0.000 1.301 156 F CB 0.471 39.139 39.000 -0.553 0.000 1.062 156 F HN 0.174 nan 8.300 nan 0.000 0.583 157 E N 0.400 120.662 120.200 0.103 0.000 2.204 157 E HA -0.074 4.275 4.350 -0.003 0.000 0.194 157 E C 0.619 177.238 176.600 0.031 0.000 0.989 157 E CA 0.715 57.141 56.400 0.044 0.000 0.824 157 E CB -0.333 29.375 29.700 0.013 0.000 0.756 157 E HN 0.554 nan 8.360 nan 0.000 0.477 158 T N 2.346 116.911 114.554 0.018 0.000 2.891 158 T HA -0.038 4.310 4.350 -0.003 0.000 0.296 158 T C 0.188 175.009 174.700 0.202 0.000 1.025 158 T CA 0.477 62.608 62.100 0.052 0.000 1.149 158 T CB 0.303 69.201 68.868 0.050 0.000 1.007 158 T HN 0.041 nan 8.240 nan 0.000 0.528 159 E N 1.955 122.225 120.200 0.116 0.000 2.214 159 E HA 0.383 4.731 4.350 -0.003 0.000 0.274 159 E C -0.193 176.555 176.600 0.247 0.000 0.977 159 E CA -0.678 55.834 56.400 0.186 0.000 0.827 159 E CB 1.645 31.422 29.700 0.128 0.000 1.130 159 E HN 0.521 nan 8.360 nan 0.000 0.394 160 I N 3.395 124.060 120.570 0.158 0.000 2.315 160 I HA 0.230 4.398 4.170 -0.003 0.000 0.291 160 I C -0.084 176.047 176.117 0.022 0.000 1.006 160 I CA -0.334 60.990 61.300 0.040 0.000 1.265 160 I CB 0.573 38.516 38.000 -0.095 0.000 1.387 160 I HN 0.286 nan 8.210 nan 0.000 0.475 161 I N 6.493 127.075 120.570 0.019 0.000 2.306 161 I HA 0.312 4.481 4.170 -0.003 0.000 0.288 161 I C 0.674 176.724 176.117 -0.112 0.000 1.036 161 I CA -0.466 60.797 61.300 -0.061 0.000 1.221 161 I CB 1.167 39.147 38.000 -0.034 0.000 1.385 161 I HN 0.620 nan 8.210 nan 0.000 0.472 162 A N 5.780 128.515 122.820 -0.141 0.000 2.505 162 A HA 0.588 4.906 4.320 -0.003 0.000 0.271 162 A C 0.428 177.878 177.584 -0.223 0.000 1.112 162 A CA 0.098 52.028 52.037 -0.179 0.000 0.781 162 A CB -0.105 18.794 19.000 -0.168 0.000 1.059 162 A HN 0.818 nan 8.150 nan 0.000 0.508 163 A N 2.229 124.865 122.820 -0.305 0.000 2.347 163 A HA 0.790 5.109 4.320 -0.003 0.000 0.301 163 A C 0.907 178.179 177.584 -0.520 0.000 1.163 163 A CA 0.130 51.908 52.037 -0.431 0.000 0.860 163 A CB 0.467 19.106 19.000 -0.602 0.000 1.367 163 A HN 2.262 nan 8.150 nan 0.000 0.461 164 S N -0.873 114.474 115.700 -0.588 0.000 3.559 164 S HA -0.123 4.345 4.470 -0.003 0.000 0.369 164 S C -0.040 174.416 174.600 -0.240 0.000 0.987 164 S CA 0.412 58.394 58.200 -0.363 0.000 1.187 164 S CB -1.707 61.314 63.200 -0.297 0.000 0.914 164 S HN 0.654 nan 8.310 nan 0.000 0.480 165 I N 2.649 123.094 120.570 -0.208 0.000 2.371 165 I HA 0.345 4.513 4.170 -0.003 0.000 0.290 165 I C 1.521 177.643 176.117 0.009 0.000 1.028 165 I CA -0.008 61.214 61.300 -0.130 0.000 1.345 165 I CB 1.127 39.048 38.000 -0.131 0.000 1.407 165 I HN 0.411 nan 8.210 nan 0.000 0.501 166 R N 5.260 125.822 120.500 0.103 0.000 2.394 166 R HA 0.218 4.556 4.340 -0.003 0.000 0.220 166 R C 0.176 176.464 176.300 -0.020 0.000 0.887 166 R CA 0.168 56.279 56.100 0.019 0.000 1.034 166 R CB 0.600 30.956 30.300 0.094 0.000 1.179 166 R HN 0.800 nan 8.270 nan 0.000 0.561 167 H N -2.818 116.260 119.070 0.014 0.000 2.967 167 H HA 0.257 4.812 4.556 -0.003 0.000 0.318 167 H C -2.686 172.614 175.328 -0.047 0.000 1.375 167 H CA -1.758 54.250 56.048 -0.066 0.000 1.132 167 H CB 1.772 31.442 29.762 -0.154 0.000 1.848 167 H HN -0.400 nan 8.280 nan 0.000 0.524 168 P HA -0.140 nan 4.420 nan 0.000 0.216 168 P C 1.762 179.122 177.300 0.100 0.000 1.150 168 P CA 1.511 64.653 63.100 0.069 0.000 0.843 168 P CB 0.162 31.883 31.700 0.034 0.000 0.787 169 M N -2.291 117.429 119.600 0.201 0.000 2.296 169 M HA -0.134 4.345 4.480 -0.003 0.000 0.265 169 M C 1.978 178.384 176.300 0.176 0.000 1.064 169 M CA 1.605 56.995 55.300 0.150 0.000 1.109 169 M CB -1.741 30.913 32.600 0.089 0.000 1.396 169 M HN 0.207 nan 8.290 nan 0.000 0.430 170 H N -0.792 118.327 119.070 0.081 0.000 2.319 170 H HA -0.126 4.429 4.556 -0.002 0.000 0.299 170 H C 2.146 177.430 175.328 -0.074 0.000 1.092 170 H CA 1.343 57.336 56.048 -0.092 0.000 1.302 170 H CB 0.292 29.851 29.762 -0.339 0.000 1.373 170 H HN 0.111 nan 8.280 nan 0.000 0.497 171 V N 0.127 120.081 119.914 0.068 0.000 2.358 171 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 171 V C 2.409 178.494 176.094 -0.014 0.000 1.047 171 V CA 1.380 63.677 62.300 -0.005 0.000 1.035 171 V CB -0.345 31.460 31.823 -0.030 0.000 0.658 171 V HN 0.250 nan 8.190 nan 0.000 0.452 172 V N -0.146 119.770 119.914 0.003 0.000 2.358 172 V HA -0.222 3.896 4.120 -0.003 0.000 0.246 172 V C 2.401 178.492 176.094 -0.004 0.000 1.047 172 V CA 1.935 64.228 62.300 -0.011 0.000 1.035 172 V CB -0.590 31.231 31.823 -0.004 0.000 0.658 172 V HN 0.602 nan 8.190 nan 0.000 0.452 173 E N 0.170 120.384 120.200 0.023 0.000 2.152 173 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 173 E C 2.311 178.911 176.600 -0.000 0.000 0.983 173 E CA 1.099 57.512 56.400 0.022 0.000 0.818 173 E CB -0.255 29.479 29.700 0.057 0.000 0.758 173 E HN 0.594 nan 8.360 nan 0.000 0.467 174 A N 1.517 124.330 122.820 -0.012 0.000 1.930 174 A HA -0.073 4.246 4.320 -0.003 0.000 0.217 174 A C 2.382 179.938 177.584 -0.046 0.000 1.175 174 A CA 1.517 53.529 52.037 -0.041 0.000 0.627 174 A CB -0.498 18.463 19.000 -0.064 0.000 0.815 174 A HN 0.280 nan 8.150 nan 0.000 0.443 175 A N -0.385 122.407 122.820 -0.048 0.000 1.933 175 A HA -0.015 4.304 4.320 -0.003 0.000 0.218 175 A C 2.128 179.683 177.584 -0.048 0.000 1.175 175 A CA 1.425 53.428 52.037 -0.058 0.000 0.628 175 A CB -0.538 18.421 19.000 -0.068 0.000 0.814 175 A HN 0.461 nan 8.150 nan 0.000 0.444 176 L N -0.520 120.681 121.223 -0.036 0.000 2.201 176 L HA -0.136 4.202 4.340 -0.003 0.000 0.212 176 L C 2.731 179.586 176.870 -0.024 0.000 1.105 176 L CA 1.488 56.310 54.840 -0.030 0.000 0.775 176 L CB -0.330 41.717 42.059 -0.020 0.000 0.913 176 L HN 0.700 nan 8.230 nan 0.000 0.440 177 M N -2.177 117.409 119.600 -0.023 0.000 2.556 177 M HA 0.340 4.818 4.480 -0.003 0.000 0.245 177 M C 1.140 177.428 176.300 -0.020 0.000 1.128 177 M CA 0.994 56.283 55.300 -0.019 0.000 1.069 177 M CB 0.218 32.807 32.600 -0.018 0.000 1.469 177 M HN 0.069 nan 8.290 nan 0.000 0.494 178 G N 1.947 110.730 108.800 -0.028 0.000 2.204 178 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.244 178 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.244 178 G C -0.124 174.766 174.900 -0.018 0.000 1.062 178 G CA 0.130 45.216 45.100 -0.024 0.000 0.798 178 G HN 0.482 nan 8.290 nan 0.000 0.496 179 V N -0.010 119.883 119.914 -0.035 0.000 2.999 179 V HA 0.196 4.314 4.120 -0.003 0.000 0.307 179 V C 1.598 177.672 176.094 -0.034 0.000 1.084 179 V CA 0.946 63.222 62.300 -0.040 0.000 1.155 179 V CB 0.717 32.499 31.823 -0.068 0.000 0.975 179 V HN 0.407 nan 8.190 nan 0.000 0.490 180 D N 3.940 124.331 120.400 -0.015 0.000 2.103 180 D HA 0.068 4.706 4.640 -0.003 0.000 0.199 180 D C 0.277 176.542 176.300 -0.059 0.000 0.978 180 D CA 1.695 55.697 54.000 0.003 0.000 0.829 180 D CB 0.293 41.128 40.800 0.058 0.000 0.981 180 D HN 0.492 nan 8.370 nan 0.000 0.464 181 I N -0.053 120.450 120.570 -0.111 0.000 2.722 181 I HA 0.225 4.394 4.170 -0.003 0.000 0.295 181 I C -1.035 174.953 176.117 -0.216 0.000 1.161 181 I CA -0.934 60.220 61.300 -0.243 0.000 1.032 181 I CB 3.549 41.290 38.000 -0.432 0.000 1.244 181 I HN -0.342 nan 8.210 nan 0.000 0.421 182 V N 4.141 123.919 119.914 -0.226 0.000 2.444 182 V HA 0.547 4.666 4.120 -0.003 0.000 0.294 182 V C -0.562 175.446 176.094 -0.142 0.000 1.022 182 V CA -0.023 62.178 62.300 -0.165 0.000 0.850 182 V CB 1.935 33.686 31.823 -0.120 0.000 0.992 182 V HN 0.838 nan 8.190 nan 0.000 0.426 183 T N 8.985 123.478 114.554 -0.102 0.000 2.795 183 T HA 0.723 5.072 4.350 -0.003 0.000 0.282 183 T C -0.488 174.197 174.700 -0.026 0.000 0.980 183 T CA -0.509 61.592 62.100 0.001 0.000 1.012 183 T CB 0.471 69.381 68.868 0.070 0.000 0.936 183 T HN 0.885 nan 8.240 nan 0.000 0.457 184 M N 3.932 123.547 119.600 0.025 0.000 2.575 184 M HA 0.670 5.149 4.480 -0.003 0.000 0.284 184 M C -3.093 173.249 176.300 0.071 0.000 1.253 184 M CA -2.498 52.814 55.300 0.020 0.000 0.861 184 M CB 1.781 34.390 32.600 0.015 0.000 1.733 184 M HN 0.194 nan 8.290 nan 0.000 0.462 185 P HA 0.122 nan 4.420 nan 0.000 0.270 185 P C -0.003 177.410 177.300 0.188 0.000 1.223 185 P CA -0.251 62.925 63.100 0.126 0.000 0.785 185 P CB 0.366 32.127 31.700 0.101 0.000 0.923 186 F N 2.748 122.746 119.950 0.080 0.000 2.095 186 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 186 F C 2.233 178.106 175.800 0.122 0.000 1.104 186 F CA 2.230 60.302 58.000 0.120 0.000 1.232 186 F CB -1.097 37.969 39.000 0.110 0.000 0.987 186 F HN 0.354 nan 8.300 nan 0.000 0.475 187 A N -0.357 122.563 122.820 0.167 0.000 1.958 187 A HA -0.209 4.109 4.320 -0.003 0.000 0.221 187 A C 2.306 179.885 177.584 -0.009 0.000 1.178 187 A CA 2.347 54.418 52.037 0.058 0.000 0.642 187 A CB -1.412 17.648 19.000 0.101 0.000 0.816 187 A HN 0.286 nan 8.150 nan 0.000 0.453 188 V N -0.572 119.351 119.914 0.015 0.000 2.453 188 V HA -0.168 3.950 4.120 -0.003 0.000 0.247 188 V C 2.416 178.489 176.094 -0.035 0.000 1.048 188 V CA 1.605 63.907 62.300 0.003 0.000 1.049 188 V CB -0.805 31.030 31.823 0.020 0.000 0.672 188 V HN 0.583 nan 8.190 nan 0.000 0.457 189 L N 0.621 121.811 121.223 -0.054 0.000 2.012 189 L HA -0.193 4.146 4.340 -0.003 0.000 0.210 189 L C 2.395 179.221 176.870 -0.074 0.000 1.073 189 L CA 2.028 56.822 54.840 -0.077 0.000 0.748 189 L CB -0.771 41.278 42.059 -0.017 0.000 0.891 189 L HN 0.357 nan 8.230 nan 0.000 0.431 190 E N -0.382 119.702 120.200 -0.192 0.000 2.070 190 E HA -0.294 4.054 4.350 -0.003 0.000 0.197 190 E C 2.173 178.791 176.600 0.030 0.000 1.004 190 E CA 1.768 58.089 56.400 -0.131 0.000 0.805 190 E CB -0.156 29.403 29.700 -0.234 0.000 0.744 190 E HN 0.534 nan 8.360 nan 0.000 0.451 191 K N 0.508 120.901 120.400 -0.011 0.000 2.063 191 K HA -0.142 4.177 4.320 -0.003 0.000 0.208 191 K C 2.223 178.824 176.600 0.003 0.000 1.048 191 K CA 0.996 57.284 56.287 0.003 0.000 0.928 191 K CB -0.197 32.300 32.500 -0.004 0.000 0.713 191 K HN 0.152 nan 8.250 nan 0.000 0.442 192 L N -0.186 121.007 121.223 -0.050 0.000 2.187 192 L HA -0.183 4.155 4.340 -0.003 0.000 0.213 192 L C 2.112 178.861 176.870 -0.201 0.000 1.100 192 L CA 1.183 55.934 54.840 -0.150 0.000 0.765 192 L CB -0.593 41.311 42.059 -0.258 0.000 0.904 192 L HN 0.099 nan 8.230 nan 0.000 0.437 193 F N 0.372 120.207 119.950 -0.192 0.000 2.234 193 F HA -0.082 4.443 4.527 -0.004 0.000 0.299 193 F C 1.468 177.205 175.800 -0.105 0.000 1.087 193 F CA 0.953 58.835 58.000 -0.196 0.000 1.340 193 F CB -0.171 38.661 39.000 -0.280 0.000 1.031 193 F HN -0.037 nan 8.300 nan 0.000 0.500 194 K N 0.286 120.755 120.400 0.114 0.000 2.143 194 K HA 0.274 4.592 4.320 -0.003 0.000 0.272 194 K C -0.684 175.984 176.600 0.113 0.000 1.001 194 K CA -0.344 55.994 56.287 0.085 0.000 0.915 194 K CB 1.291 33.813 32.500 0.038 0.000 1.047 194 K HN 0.023 nan 8.250 nan 0.000 0.458 195 H N 3.208 122.276 119.070 -0.003 0.000 3.086 195 H HA 0.096 4.649 4.556 -0.004 0.000 0.353 195 H C -2.367 172.956 175.328 -0.007 0.000 1.134 195 H CA -1.512 54.529 56.048 -0.012 0.000 1.248 195 H CB 2.395 32.145 29.762 -0.020 0.000 1.878 195 H HN 0.331 nan 8.280 nan 0.000 0.527 196 P HA -0.106 nan 4.420 nan 0.000 0.220 196 P C 1.449 178.800 177.300 0.085 0.000 1.148 196 P CA 0.754 63.818 63.100 -0.059 0.000 0.803 196 P CB 0.422 32.029 31.700 -0.154 0.000 0.782 197 M N -0.715 119.072 119.600 0.311 0.000 2.319 197 M HA -0.029 4.449 4.480 -0.003 0.000 0.265 197 M C 1.840 178.217 176.300 0.128 0.000 1.068 197 M CA 1.368 56.802 55.300 0.224 0.000 1.118 197 M CB -1.819 30.918 32.600 0.228 0.000 1.395 197 M HN -0.042 nan 8.290 nan 0.000 0.435 198 T N 0.801 115.444 114.554 0.149 0.000 2.708 198 T HA -0.135 4.214 4.350 -0.003 0.000 0.266 198 T C 1.266 176.002 174.700 0.059 0.000 1.037 198 T CA 1.639 63.783 62.100 0.074 0.000 1.146 198 T CB -0.294 68.620 68.868 0.076 0.000 0.865 198 T HN 0.292 nan 8.240 nan 0.000 0.435 199 D N 1.251 121.688 120.400 0.062 0.000 2.117 199 D HA -0.002 4.637 4.640 -0.003 0.000 0.197 199 D C 2.074 178.395 176.300 0.036 0.000 0.987 199 D CA 0.696 54.721 54.000 0.042 0.000 0.829 199 D CB -0.505 40.313 40.800 0.030 0.000 0.961 199 D HN 0.293 nan 8.370 nan 0.000 0.460 200 L N 0.382 121.628 121.223 0.038 0.000 2.093 200 L HA 0.007 4.345 4.340 -0.003 0.000 0.208 200 L C 2.547 179.433 176.870 0.027 0.000 1.085 200 L CA 1.285 56.143 54.840 0.030 0.000 0.755 200 L CB -0.647 41.430 42.059 0.030 0.000 0.904 200 L HN 0.097 nan 8.230 nan 0.000 0.435 201 G N 0.314 109.131 108.800 0.028 0.000 2.422 201 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.218 201 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.218 201 G C 1.591 176.505 174.900 0.023 0.000 1.146 201 G CA 0.691 45.801 45.100 0.017 0.000 0.769 201 G HN 0.297 nan 8.290 nan 0.000 0.547 202 I N 0.478 121.069 120.570 0.034 0.000 2.252 202 I HA -0.106 4.063 4.170 -0.003 0.000 0.245 202 I C 2.710 178.859 176.117 0.052 0.000 1.102 202 I CA 1.075 62.404 61.300 0.048 0.000 1.385 202 I CB -0.300 37.730 38.000 0.049 0.000 1.064 202 I HN 0.236 nan 8.210 nan 0.000 0.414 203 E N 0.547 120.772 120.200 0.042 0.000 2.085 203 E HA -0.293 4.056 4.350 -0.003 0.000 0.194 203 E C 2.213 178.839 176.600 0.043 0.000 0.994 203 E CA 1.247 57.672 56.400 0.042 0.000 0.801 203 E CB -0.140 29.578 29.700 0.031 0.000 0.743 203 E HN 0.229 nan 8.360 nan 0.000 0.453 204 R N 0.292 120.810 120.500 0.030 0.000 2.073 204 R HA -0.140 4.198 4.340 -0.003 0.000 0.229 204 R C 2.287 178.594 176.300 0.012 0.000 1.120 204 R CA 1.778 57.889 56.100 0.018 0.000 0.967 204 R CB -1.111 29.191 30.300 0.004 0.000 0.862 204 R HN 0.270 nan 8.270 nan 0.000 0.436 205 F N 0.184 120.141 119.950 0.013 0.000 2.126 205 F HA -0.116 4.410 4.527 -0.003 0.000 0.299 205 F C 2.334 178.179 175.800 0.074 0.000 1.096 205 F CA 2.072 60.066 58.000 -0.009 0.000 1.255 205 F CB -0.937 38.072 39.000 0.015 0.000 0.997 205 F HN 0.148 nan 8.300 nan 0.000 0.479 206 M N -0.532 119.160 119.600 0.153 0.000 2.073 206 M HA -0.261 4.218 4.480 -0.003 0.000 0.258 206 M C 2.060 178.469 176.300 0.182 0.000 1.070 206 M CA 2.431 57.860 55.300 0.216 0.000 1.103 206 M CB -0.837 31.844 32.600 0.136 0.000 1.321 206 M HN 0.536 nan 8.290 nan 0.000 0.405 207 E N 0.061 120.323 120.200 0.103 0.000 2.160 207 E HA -0.211 4.138 4.350 -0.003 0.000 0.195 207 E C 1.507 178.155 176.600 0.080 0.000 0.991 207 E CA 1.202 57.651 56.400 0.080 0.000 0.810 207 E CB -0.136 29.592 29.700 0.046 0.000 0.742 207 E HN 0.504 nan 8.360 nan 0.000 0.466 208 D N -0.470 119.954 120.400 0.041 0.000 2.162 208 D HA -0.111 4.528 4.640 -0.003 0.000 0.203 208 D C 1.482 177.804 176.300 0.037 0.000 0.967 208 D CA 0.606 54.596 54.000 -0.016 0.000 0.840 208 D CB -0.367 40.351 40.800 -0.136 0.000 0.972 208 D HN 0.273 nan 8.370 nan 0.000 0.482 209 W N 1.551 122.889 121.300 0.064 0.000 2.333 209 W HA -0.227 4.434 4.660 0.002 0.000 0.316 209 W C 2.706 179.312 176.519 0.143 0.000 1.215 209 W CA 0.981 58.386 57.345 0.101 0.000 1.278 209 W CB -0.075 29.418 29.460 0.054 0.000 1.154 209 W HN -0.185 nan 8.180 nan 0.000 0.486 210 K N 0.251 120.862 120.400 0.351 0.000 2.280 210 K HA -0.129 4.190 4.320 -0.003 0.000 0.202 210 K C 1.953 178.649 176.600 0.160 0.000 1.047 210 K CA 1.659 58.074 56.287 0.214 0.000 0.942 210 K CB -1.050 31.535 32.500 0.143 0.000 0.739 210 K HN 0.448 nan 8.250 nan 0.000 0.457 211 K N -0.158 120.336 120.400 0.157 0.000 2.098 211 K HA -0.022 4.296 4.320 -0.003 0.000 0.203 211 K C 1.874 178.550 176.600 0.127 0.000 1.051 211 K CA 1.373 57.724 56.287 0.107 0.000 0.957 211 K CB -1.103 31.442 32.500 0.074 0.000 0.738 211 K HN 0.498 nan 8.250 nan 0.000 0.447 212 Y N 1.521 121.863 120.300 0.070 0.000 2.114 212 Y HA -0.132 4.415 4.550 -0.005 0.000 0.282 212 Y C 1.725 177.692 175.900 0.111 0.000 1.165 212 Y CA 1.888 60.036 58.100 0.081 0.000 1.148 212 Y CB -0.429 38.095 38.460 0.106 0.000 0.972 212 Y HN 0.096 nan 8.280 nan 0.000 0.504 213 L N 1.149 122.428 121.223 0.093 0.000 2.749 213 L HA 0.019 4.358 4.340 -0.003 0.000 0.245 213 L C 1.438 178.271 176.870 -0.061 0.000 1.156 213 L CA 0.437 55.264 54.840 -0.022 0.000 0.890 213 L CB -1.846 40.282 42.059 0.115 0.000 1.036 213 L HN 0.389 nan 8.230 nan 0.000 0.441 214 E N 0.000 120.158 120.200 -0.070 0.000 2.725 214 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 214 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 214 E CB 0.000 nan 29.700 nan 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440