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 2fr4_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.947 176.000 -0.088 0.000 1.003 1 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 1 Q CB 0.000 28.711 28.738 -0.046 0.000 1.108 2 V N 2.915 122.713 119.914 -0.193 0.000 2.529 2 V HA 0.268 4.388 4.120 -0.000 0.000 0.292 2 V C -0.205 175.804 176.094 -0.141 0.000 1.028 2 V CA 0.746 62.935 62.300 -0.186 0.000 1.074 2 V CB 0.832 32.313 31.823 -0.569 0.000 0.958 2 V HN 0.276 nan 8.190 nan 0.000 0.481 3 K N 5.187 125.587 120.400 0.000 0.000 2.501 3 K HA 0.627 4.947 4.320 -0.000 0.000 0.252 3 K C -1.622 175.016 176.600 0.063 0.000 0.934 3 K CA -0.738 55.555 56.287 0.011 0.000 0.797 3 K CB 1.679 34.178 32.500 -0.001 0.000 1.270 3 K HN 0.586 nan 8.250 nan 0.000 0.431 4 L N 5.548 126.808 121.223 0.061 0.000 2.318 4 L HA 0.408 4.748 4.340 -0.000 0.000 0.277 4 L C -0.949 175.943 176.870 0.038 0.000 1.008 4 L CA -1.072 53.801 54.840 0.056 0.000 0.846 4 L CB 1.320 43.410 42.059 0.052 0.000 1.220 4 L HN 0.511 nan 8.230 nan 0.000 0.423 5 L N 4.187 125.418 121.223 0.014 0.000 2.255 5 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 5 L C 0.193 177.074 176.870 0.017 0.000 1.046 5 L CA 0.212 55.061 54.840 0.016 0.000 0.816 5 L CB 0.731 42.790 42.059 -0.000 0.000 1.197 5 L HN 0.479 nan 8.230 nan 0.000 0.427 6 E N 2.179 122.405 120.200 0.043 0.000 2.318 6 E HA 0.391 4.741 4.350 -0.000 0.000 0.265 6 E C -0.121 176.520 176.600 0.067 0.000 1.069 6 E CA -0.572 55.869 56.400 0.068 0.000 0.893 6 E CB 0.949 30.706 29.700 0.094 0.000 1.076 6 E HN 0.724 nan 8.360 nan 0.000 0.414 7 S N 0.263 116.017 115.700 0.088 0.000 2.614 7 S HA 0.380 4.850 4.470 -0.000 0.000 0.265 7 S C 0.616 175.258 174.600 0.070 0.000 1.303 7 S CA -0.704 57.541 58.200 0.076 0.000 1.000 7 S CB 1.098 64.353 63.200 0.092 0.000 0.935 7 S HN 0.603 nan 8.310 nan 0.000 0.551 8 G N 0.505 109.338 108.800 0.054 0.000 2.653 8 G HA2 0.488 4.448 3.960 -0.000 0.000 0.265 8 G HA3 0.488 4.448 3.960 -0.000 0.000 0.265 8 G C -2.554 172.375 174.900 0.048 0.000 1.237 8 G CA -1.486 43.639 45.100 0.043 0.000 0.946 8 G HN 0.654 nan 8.290 nan 0.000 0.522 9 P HA 0.196 nan 4.420 nan 0.000 0.268 9 P C -0.785 176.543 177.300 0.047 0.000 1.205 9 P CA 0.114 63.239 63.100 0.041 0.000 0.771 9 P CB 1.148 32.860 31.700 0.019 0.000 0.858 10 E N 2.019 122.257 120.200 0.064 0.000 2.176 10 E HA 0.361 4.710 4.350 -0.000 0.000 0.267 10 E C -0.870 175.781 176.600 0.085 0.000 0.893 10 E CA -0.853 55.588 56.400 0.067 0.000 0.761 10 E CB 1.785 31.524 29.700 0.065 0.000 1.133 10 E HN 0.312 nan 8.360 nan 0.000 0.409 11 L N 4.479 125.755 121.223 0.089 0.000 2.294 11 L HA 0.416 4.756 4.340 -0.000 0.000 0.283 11 L C -0.637 176.305 176.870 0.120 0.000 1.015 11 L CA -0.816 54.102 54.840 0.131 0.000 0.831 11 L CB 0.977 43.125 42.059 0.148 0.000 1.217 11 L HN 0.338 nan 8.230 nan 0.000 0.420 12 V N 1.580 121.566 119.914 0.121 0.000 2.962 12 V HA 0.633 4.753 4.120 -0.000 0.000 0.313 12 V C 0.011 176.150 176.094 0.075 0.000 1.099 12 V CA -0.952 61.398 62.300 0.083 0.000 0.971 12 V CB 1.866 33.725 31.823 0.060 0.000 1.028 12 V HN 0.502 nan 8.190 nan 0.000 0.430 13 K N 2.639 123.068 120.400 0.047 0.000 2.185 13 K HA 0.538 4.858 4.320 -0.000 0.000 0.271 13 K C -2.628 173.985 176.600 0.021 0.000 1.013 13 K CA -1.285 55.018 56.287 0.027 0.000 0.943 13 K CB 0.846 33.353 32.500 0.013 0.000 0.998 13 K HN 0.871 nan 8.250 nan 0.000 0.468 14 P HA 0.065 nan 4.420 nan 0.000 0.265 14 P C 0.962 178.264 177.300 0.004 0.000 1.187 14 P CA 1.229 64.335 63.100 0.010 0.000 0.766 14 P CB 0.327 32.026 31.700 -0.001 0.000 0.820 15 G N 0.898 109.700 108.800 0.004 0.000 2.284 15 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.247 15 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.247 15 G C 0.583 175.481 174.900 -0.004 0.000 1.012 15 G CA 0.213 45.311 45.100 -0.003 0.000 0.618 15 G HN 0.858 nan 8.290 nan 0.000 0.521 16 A N -0.160 122.660 122.820 0.000 0.000 2.262 16 A HA 0.816 5.136 4.320 -0.000 0.000 0.273 16 A C 0.754 178.334 177.584 -0.008 0.000 1.202 16 A CA 1.164 53.199 52.037 -0.003 0.000 0.811 16 A CB 0.511 19.514 19.000 0.005 0.000 1.159 16 A HN 1.147 nan 8.150 nan 0.000 0.505 17 S N -2.465 113.226 115.700 -0.015 0.000 2.634 17 S HA 0.672 5.142 4.470 -0.000 0.000 0.296 17 S C -1.108 173.475 174.600 -0.030 0.000 1.104 17 S CA -0.432 57.751 58.200 -0.029 0.000 0.920 17 S CB 1.725 64.901 63.200 -0.039 0.000 1.111 17 S HN 1.225 nan 8.310 nan 0.000 0.493 18 V N 1.567 121.451 119.914 -0.050 0.000 2.971 18 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 18 V C -1.648 174.397 176.094 -0.081 0.000 1.130 18 V CA -0.657 61.614 62.300 -0.049 0.000 0.964 18 V CB 2.083 33.885 31.823 -0.035 0.000 1.029 18 V HN 0.837 nan 8.190 nan 0.000 0.427 19 K N 6.957 127.324 120.400 -0.056 0.000 2.502 19 K HA 0.700 5.020 4.320 -0.000 0.000 0.254 19 K C -0.652 175.955 176.600 0.011 0.000 0.947 19 K CA -0.672 55.582 56.287 -0.055 0.000 0.834 19 K CB 1.496 33.961 32.500 -0.057 0.000 1.112 19 K HN 0.854 nan 8.250 nan 0.000 0.427 20 M N 1.155 120.754 119.600 -0.001 0.000 2.644 20 M HA 0.579 5.059 4.480 -0.000 0.000 0.316 20 M C -0.698 175.723 176.300 0.201 0.000 1.200 20 M CA -0.562 54.790 55.300 0.087 0.000 0.944 20 M CB 1.954 34.592 32.600 0.063 0.000 1.691 20 M HN 0.501 nan 8.290 nan 0.000 0.471 21 S N 0.725 116.562 115.700 0.228 0.000 2.599 21 S HA 0.762 5.232 4.470 -0.000 0.000 0.294 21 S C -1.172 173.514 174.600 0.143 0.000 1.094 21 S CA -0.777 57.491 58.200 0.112 0.000 0.931 21 S CB 1.902 65.115 63.200 0.022 0.000 1.093 21 S HN 1.062 nan 8.310 nan 0.000 0.488 22 c N 2.601 121.213 118.600 0.019 0.000 2.919 22 c HA 0.614 5.184 4.570 -0.000 0.000 0.337 22 c C -0.596 173.432 174.090 -0.103 0.000 1.039 22 c CA -0.492 55.835 56.329 -0.004 0.000 1.373 22 c CB -0.551 41.930 42.510 -0.048 0.000 1.843 22 c HN 1.079 nan 8.230 nan 0.000 0.493 23 K N 4.040 124.374 120.400 -0.110 0.000 2.227 23 K HA 0.712 5.032 4.320 -0.000 0.000 0.280 23 K C 0.100 176.628 176.600 -0.120 0.000 1.041 23 K CA 0.012 56.197 56.287 -0.170 0.000 0.905 23 K CB 1.098 33.513 32.500 -0.141 0.000 1.068 23 K HN 0.832 nan 8.250 nan 0.000 0.470 24 A N 2.933 125.639 122.820 -0.190 0.000 2.306 24 A HA 0.593 4.913 4.320 -0.000 0.000 0.314 24 A C -0.796 176.689 177.584 -0.165 0.000 1.164 24 A CA -0.495 51.491 52.037 -0.086 0.000 0.822 24 A CB 0.803 19.815 19.000 0.020 0.000 1.130 24 A HN 0.822 nan 8.150 nan 0.000 0.496 25 S N -0.106 115.547 115.700 -0.079 0.000 2.638 25 S HA 0.784 5.254 4.470 -0.000 0.000 0.274 25 S C 0.446 175.048 174.600 0.004 0.000 1.157 25 S CA -0.011 58.134 58.200 -0.091 0.000 0.826 25 S CB 1.232 64.398 63.200 -0.056 0.000 1.139 25 S HN 2.554 nan 8.310 nan 0.000 0.474 26 G N -0.274 108.528 108.800 0.002 0.000 2.175 26 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.244 26 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.244 26 G C -0.280 174.725 174.900 0.176 0.000 0.982 26 G CA 0.837 45.978 45.100 0.070 0.000 0.641 26 G HN 2.057 nan 8.290 nan 0.000 0.527 27 Y N -2.021 118.286 120.300 0.012 0.000 2.725 27 Y HA 0.704 5.254 4.550 -0.000 0.000 0.333 27 Y C -0.099 175.888 175.900 0.144 0.000 1.242 27 Y CA -0.866 57.272 58.100 0.063 0.000 1.059 27 Y CB 0.283 38.736 38.460 -0.012 0.000 1.306 27 Y HN 0.150 nan 8.280 nan 0.000 0.454 28 T N 3.593 118.300 114.554 0.255 0.000 2.775 28 T HA 0.072 4.422 4.350 -0.000 0.000 0.287 28 T C 0.593 175.393 174.700 0.166 0.000 0.909 28 T CA -0.091 62.105 62.100 0.161 0.000 1.081 28 T CB -0.299 68.691 68.868 0.203 0.000 0.891 28 T HN 0.627 nan 8.240 nan 0.000 0.544 29 F N 4.134 123.941 119.950 -0.238 0.000 2.087 29 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 29 F C 2.498 178.370 175.800 0.121 0.000 1.100 29 F CA 2.281 60.160 58.000 -0.201 0.000 1.226 29 F CB -0.805 38.080 39.000 -0.191 0.000 0.983 29 F HN 0.600 nan 8.300 nan 0.000 0.479 30 T N -3.368 111.180 114.554 -0.011 0.000 3.072 30 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 30 T C 1.928 176.574 174.700 -0.089 0.000 1.127 30 T CA 1.062 63.113 62.100 -0.082 0.000 1.107 30 T CB -0.561 68.390 68.868 0.138 0.000 0.910 30 T HN 0.224 nan 8.240 nan 0.000 0.513 31 S N 0.301 115.975 115.700 -0.044 0.000 2.562 31 S HA 0.260 4.729 4.470 -0.000 0.000 0.221 31 S C -0.610 173.578 174.600 -0.687 0.000 0.975 31 S CA -0.169 57.821 58.200 -0.350 0.000 0.918 31 S CB -0.226 62.812 63.200 -0.269 0.000 0.772 31 S HN 0.683 nan 8.310 nan 0.000 0.531 32 Y N -0.138 120.100 120.300 -0.104 0.000 2.504 32 Y HA 0.440 4.990 4.550 -0.000 0.000 0.344 32 Y C -0.050 175.728 175.900 -0.203 0.000 1.023 32 Y CA -1.660 56.358 58.100 -0.136 0.000 1.020 32 Y CB 1.036 39.455 38.460 -0.069 0.000 1.282 32 Y HN -0.115 nan 8.280 nan 0.000 0.454 33 V N 0.689 120.516 119.914 -0.146 0.000 3.051 33 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 33 V C -0.204 175.760 176.094 -0.218 0.000 1.083 33 V CA -0.572 61.562 62.300 -0.277 0.000 1.104 33 V CB 1.219 32.644 31.823 -0.664 0.000 1.027 33 V HN 0.809 nan 8.190 nan 0.000 0.483 34 M N 3.739 123.241 119.600 -0.163 0.000 2.134 34 M HA 0.518 4.997 4.480 -0.000 0.000 0.310 34 M C -0.622 175.617 176.300 -0.102 0.000 0.966 34 M CA -0.114 55.124 55.300 -0.104 0.000 0.922 34 M CB 0.799 33.415 32.600 0.027 0.000 1.537 34 M HN 0.897 nan 8.290 nan 0.000 0.424 35 H N 2.606 121.629 119.070 -0.078 0.000 2.488 35 H HA 0.402 4.957 4.556 -0.000 0.000 0.347 35 H C -1.372 173.786 175.328 -0.284 0.000 1.174 35 H CA 0.113 56.180 56.048 0.032 0.000 1.307 35 H CB 0.936 30.754 29.762 0.093 0.000 1.517 35 H HN 0.714 nan 8.280 nan 0.000 0.554 36 W N 0.525 121.858 121.300 0.055 0.000 2.785 36 W HA 0.468 5.128 4.660 -0.000 0.000 0.333 36 W C -0.993 175.498 176.519 -0.047 0.000 1.062 36 W CA -0.443 56.895 57.345 -0.013 0.000 1.233 36 W CB 1.609 31.022 29.460 -0.079 0.000 1.413 36 W HN 0.147 nan 8.180 nan 0.000 0.489 37 V N 2.834 122.918 119.914 0.283 0.000 2.841 37 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 37 V C -0.609 175.693 176.094 0.347 0.000 1.090 37 V CA -1.556 60.908 62.300 0.273 0.000 0.930 37 V CB 2.045 34.057 31.823 0.315 0.000 1.014 37 V HN 0.414 nan 8.190 nan 0.000 0.425 38 K N 3.103 123.626 120.400 0.205 0.000 2.182 38 K HA 0.631 4.951 4.320 -0.000 0.000 0.262 38 K C -0.858 175.797 176.600 0.090 0.000 0.957 38 K CA -0.534 55.761 56.287 0.013 0.000 0.842 38 K CB 1.520 34.050 32.500 0.051 0.000 1.099 38 K HN 0.767 nan 8.250 nan 0.000 0.438 39 Q N 4.228 124.026 119.800 -0.003 0.000 2.303 39 Q HA 0.215 4.555 4.340 -0.000 0.000 0.267 39 Q C -1.268 174.725 176.000 -0.011 0.000 1.011 39 Q CA -0.716 55.134 55.803 0.077 0.000 0.740 39 Q CB 1.350 30.224 28.738 0.226 0.000 1.250 39 Q HN 0.468 nan 8.270 nan 0.000 0.458 40 K N 3.616 124.026 120.400 0.017 0.000 2.258 40 K HA 0.277 4.597 4.320 -0.000 0.000 0.264 40 K C -2.408 174.213 176.600 0.035 0.000 1.007 40 K CA -1.658 54.640 56.287 0.018 0.000 0.941 40 K CB 0.567 33.096 32.500 0.048 0.000 0.966 40 K HN 0.420 nan 8.250 nan 0.000 0.480 41 P HA -0.008 nan 4.420 nan 0.000 0.266 41 P C 0.406 177.737 177.300 0.051 0.000 1.215 41 P CA 0.619 63.746 63.100 0.045 0.000 0.763 41 P CB 0.477 32.211 31.700 0.055 0.000 0.806 42 G N 2.077 110.905 108.800 0.046 0.000 2.199 42 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 42 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 42 G C 0.222 175.147 174.900 0.042 0.000 0.982 42 G CA -0.049 45.077 45.100 0.044 0.000 0.632 42 G HN 0.524 nan 8.290 nan 0.000 0.529 43 Q N -0.343 119.486 119.800 0.047 0.000 2.527 43 Q HA 0.685 5.025 4.340 -0.000 0.000 0.220 43 Q C 1.139 177.171 176.000 0.053 0.000 1.014 43 Q CA 0.078 55.911 55.803 0.050 0.000 0.978 43 Q CB 0.758 29.531 28.738 0.059 0.000 1.245 43 Q HN 0.488 nan 8.270 nan 0.000 0.513 44 G N -0.530 108.307 108.800 0.061 0.000 2.494 44 G HA2 0.519 4.479 3.960 -0.000 0.000 0.270 44 G HA3 0.519 4.479 3.960 -0.000 0.000 0.270 44 G C -0.948 174.012 174.900 0.100 0.000 1.423 44 G CA -0.611 44.527 45.100 0.065 0.000 1.055 44 G HN 0.358 nan 8.290 nan 0.000 0.536 45 L N -0.476 120.818 121.223 0.118 0.000 2.325 45 L HA 0.573 4.913 4.340 -0.000 0.000 0.278 45 L C -0.151 176.849 176.870 0.217 0.000 1.023 45 L CA -0.456 54.494 54.840 0.182 0.000 0.811 45 L CB 1.946 44.122 42.059 0.195 0.000 1.249 45 L HN 0.539 nan 8.230 nan 0.000 0.431 46 E N 1.548 121.905 120.200 0.260 0.000 2.260 46 E HA 0.177 4.527 4.350 -0.000 0.000 0.266 46 E C -1.785 175.002 176.600 0.311 0.000 0.887 46 E CA -0.732 55.850 56.400 0.303 0.000 0.777 46 E CB 1.612 31.512 29.700 0.333 0.000 1.205 46 E HN 0.472 nan 8.360 nan 0.000 0.414 47 W N 6.990 128.386 121.300 0.160 0.000 2.311 47 W HA 0.283 4.943 4.660 -0.000 0.000 0.310 47 W C -0.187 176.372 176.519 0.068 0.000 1.274 47 W CA -0.190 57.221 57.345 0.111 0.000 1.215 47 W CB 0.475 30.002 29.460 0.112 0.000 1.227 47 W HN 0.672 nan 8.180 nan 0.000 0.523 48 I N 4.664 124.814 120.570 -0.701 0.000 2.429 48 I HA 0.313 4.483 4.170 -0.000 0.000 0.247 48 I C 1.448 176.906 176.117 -1.100 0.000 1.099 48 I CA 1.051 61.790 61.300 -0.935 0.000 1.422 48 I CB -0.440 37.111 38.000 -0.749 0.000 1.112 48 I HN 0.586 nan 8.210 nan 0.000 0.430 49 G N -0.573 107.360 108.800 -1.445 0.000 2.320 49 G HA2 0.317 4.277 3.960 -0.000 0.000 0.297 49 G HA3 0.317 4.277 3.960 -0.000 0.000 0.297 49 G C -2.000 172.711 174.900 -0.314 0.000 1.344 49 G CA -0.550 43.850 45.100 -1.167 0.000 0.851 49 G HN 0.079 nan 8.290 nan 0.000 0.567 50 Y N -1.119 119.096 120.300 -0.142 0.000 2.605 50 Y HA 0.889 5.439 4.550 -0.000 0.000 0.343 50 Y C -0.080 175.736 175.900 -0.141 0.000 1.036 50 Y CA -1.486 56.557 58.100 -0.094 0.000 1.065 50 Y CB 1.364 39.668 38.460 -0.260 0.000 1.288 50 Y HN 0.837 nan 8.280 nan 0.000 0.481 51 I N 0.753 121.461 120.570 0.230 0.000 4.317 51 I HA 0.639 4.809 4.170 -0.000 0.000 0.222 51 I C -2.213 173.992 176.117 0.147 0.000 1.154 51 I CA -2.392 59.010 61.300 0.170 0.000 1.457 51 I CB 2.724 40.806 38.000 0.137 0.000 1.384 51 I HN 0.580 nan 8.210 nan 0.000 0.453 52 P HA 0.118 nan 4.420 nan 0.000 0.489 52 P C 0.121 177.412 177.300 -0.016 0.000 1.217 52 P CA -0.106 62.929 63.100 -0.109 0.000 2.035 52 P CB 0.503 31.893 31.700 -0.517 0.000 1.397 53 Y N 3.059 123.282 120.300 -0.128 0.000 2.145 53 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 53 Y C 1.263 177.141 175.900 -0.037 0.000 1.145 53 Y CA 2.387 60.437 58.100 -0.084 0.000 1.148 53 Y CB -0.211 38.180 38.460 -0.115 0.000 0.981 53 Y HN -0.055 nan 8.280 nan 0.000 0.507 54 N N -2.440 116.235 118.700 -0.040 0.000 2.160 54 N HA 0.063 4.803 4.740 -0.000 0.000 0.226 54 N C -0.369 175.130 175.510 -0.018 0.000 1.256 54 N CA 0.797 53.793 53.050 -0.090 0.000 0.890 54 N CB 0.026 38.520 38.487 0.011 0.000 1.116 54 N HN 0.292 nan 8.380 nan 0.000 0.517 55 D N -1.297 119.111 120.400 0.013 0.000 2.946 55 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 55 D C 0.461 176.795 176.300 0.057 0.000 1.068 55 D CA 1.412 55.437 54.000 0.041 0.000 1.011 55 D CB -1.582 39.235 40.800 0.030 0.000 1.105 55 D HN 0.536 nan 8.370 nan 0.000 0.425 56 G N 0.621 109.460 108.800 0.066 0.000 2.491 56 G HA2 0.417 4.377 3.960 -0.000 0.000 0.242 56 G HA3 0.417 4.377 3.960 -0.000 0.000 0.242 56 G C 0.546 175.494 174.900 0.080 0.000 1.266 56 G CA 0.890 46.038 45.100 0.079 0.000 0.844 56 G HN 0.285 nan 8.290 nan 0.000 0.571 57 T N -1.146 113.421 114.554 0.021 0.000 2.901 57 T HA 0.752 5.102 4.350 -0.000 0.000 0.293 57 T C -0.844 173.685 174.700 -0.285 0.000 1.084 57 T CA -1.113 60.896 62.100 -0.151 0.000 1.008 57 T CB 2.660 71.425 68.868 -0.170 0.000 1.170 57 T HN 0.386 nan 8.240 nan 0.000 0.509 58 K N 1.115 121.118 120.400 -0.661 0.000 2.513 58 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 58 K C -1.989 174.316 176.600 -0.492 0.000 0.939 58 K CA -0.648 55.370 56.287 -0.449 0.000 0.793 58 K CB 1.707 33.884 32.500 -0.538 0.000 1.241 58 K HN 0.816 nan 8.250 nan 0.000 0.431 59 Y N 1.070 121.288 120.300 -0.138 0.000 2.446 59 Y HA 0.309 4.859 4.550 -0.000 0.000 0.338 59 Y C 1.028 176.890 175.900 -0.064 0.000 1.055 59 Y CA -0.809 57.172 58.100 -0.198 0.000 1.101 59 Y CB 1.222 39.624 38.460 -0.096 0.000 1.221 59 Y HN 0.494 nan 8.280 nan 0.000 0.460 60 N N 2.511 121.181 118.700 -0.050 0.000 2.447 60 N HA -0.081 4.659 4.740 -0.000 0.000 0.263 60 N C 0.890 176.563 175.510 0.271 0.000 1.226 60 N CA 0.457 53.673 53.050 0.277 0.000 0.906 60 N CB 0.725 39.408 38.487 0.326 0.000 1.060 60 N HN 0.747 nan 8.380 nan 0.000 0.468 61 E N 3.601 123.934 120.200 0.221 0.000 2.147 61 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 61 E C 0.997 177.634 176.600 0.061 0.000 1.005 61 E CA 1.368 57.843 56.400 0.124 0.000 0.810 61 E CB 0.089 29.849 29.700 0.099 0.000 0.736 61 E HN 0.664 nan 8.360 nan 0.000 0.460 62 K N -0.477 119.952 120.400 0.049 0.000 2.211 62 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 62 K C 1.575 177.953 176.600 -0.369 0.000 1.047 62 K CA 0.967 57.153 56.287 -0.167 0.000 0.935 62 K CB -0.114 32.240 32.500 -0.243 0.000 0.728 62 K HN 0.113 nan 8.250 nan 0.000 0.452 63 F N 1.043 121.008 119.950 0.025 0.000 2.695 63 F HA 0.154 4.681 4.527 -0.000 0.000 0.303 63 F C 0.233 175.991 175.800 -0.070 0.000 1.091 63 F CA -0.361 57.642 58.000 0.006 0.000 1.300 63 F CB 0.280 39.302 39.000 0.036 0.000 1.071 63 F HN -0.331 nan 8.300 nan 0.000 0.578 64 K N 0.695 121.099 120.400 0.008 0.000 2.453 64 K HA 0.243 4.563 4.320 -0.000 0.000 0.280 64 K C 1.216 177.727 176.600 -0.149 0.000 1.045 64 K CA 1.012 57.196 56.287 -0.172 0.000 1.059 64 K CB -0.069 32.359 32.500 -0.121 0.000 0.901 64 K HN 0.407 nan 8.250 nan 0.000 0.475 65 G N 2.743 111.420 108.800 -0.204 0.000 2.225 65 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 65 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 65 G C 0.945 175.795 174.900 -0.082 0.000 0.988 65 G CA 0.746 45.766 45.100 -0.133 0.000 0.625 65 G HN 0.583 nan 8.290 nan 0.000 0.527 66 K N 0.863 121.238 120.400 -0.040 0.000 2.190 66 K HA 0.700 5.020 4.320 -0.000 0.000 0.202 66 K C 1.285 177.899 176.600 0.023 0.000 1.045 66 K CA 1.569 57.867 56.287 0.019 0.000 0.976 66 K CB -0.083 32.472 32.500 0.091 0.000 0.849 66 K HN 1.059 nan 8.250 nan 0.000 0.468 67 A N 0.350 123.205 122.820 0.058 0.000 2.312 67 A HA 0.634 4.953 4.320 -0.000 0.000 0.326 67 A C -1.004 176.592 177.584 0.021 0.000 1.172 67 A CA -0.506 51.543 52.037 0.019 0.000 0.821 67 A CB 1.104 20.128 19.000 0.040 0.000 1.166 67 A HN 0.239 nan 8.150 nan 0.000 0.493 68 T N 3.047 117.592 114.554 -0.014 0.000 2.840 68 T HA 0.508 4.858 4.350 -0.000 0.000 0.287 68 T C -0.554 174.142 174.700 -0.007 0.000 0.991 68 T CA -0.186 61.944 62.100 0.049 0.000 0.964 68 T CB 0.578 69.431 68.868 -0.025 0.000 0.954 68 T HN 0.469 nan 8.240 nan 0.000 0.438 69 L N 4.095 125.366 121.223 0.079 0.000 2.295 69 L HA 0.730 5.070 4.340 -0.000 0.000 0.285 69 L C 0.750 177.654 176.870 0.058 0.000 1.035 69 L CA -0.673 54.136 54.840 -0.052 0.000 0.806 69 L CB 1.312 43.291 42.059 -0.132 0.000 1.214 69 L HN 0.780 nan 8.230 nan 0.000 0.426 70 T N -0.776 113.846 114.554 0.112 0.000 2.778 70 T HA 0.806 5.156 4.350 -0.000 0.000 0.293 70 T C -0.495 174.395 174.700 0.317 0.000 1.144 70 T CA -0.737 61.471 62.100 0.180 0.000 1.010 70 T CB 2.097 71.046 68.868 0.135 0.000 1.325 70 T HN 0.627 nan 8.240 nan 0.000 0.515 71 S N -0.274 115.623 115.700 0.329 0.000 2.547 71 S HA 0.612 5.082 4.470 -0.000 0.000 0.270 71 S C -2.230 172.590 174.600 0.365 0.000 1.150 71 S CA -0.854 57.595 58.200 0.415 0.000 0.850 71 S CB 2.002 65.458 63.200 0.427 0.000 1.118 71 S HN 0.911 nan 8.310 nan 0.000 0.461 72 D N 0.935 121.554 120.400 0.365 0.000 2.462 72 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 72 D C 0.852 177.255 176.300 0.171 0.000 1.122 72 D CA -0.718 53.431 54.000 0.249 0.000 0.864 72 D CB 1.521 42.487 40.800 0.277 0.000 1.098 72 D HN 0.718 nan 8.370 nan 0.000 0.541 73 K N 1.087 121.620 120.400 0.222 0.000 2.288 73 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 73 K C 1.489 178.141 176.600 0.086 0.000 1.048 73 K CA 1.004 57.441 56.287 0.251 0.000 0.956 73 K CB -0.029 32.635 32.500 0.274 0.000 0.746 73 K HN 0.220 nan 8.250 nan 0.000 0.461 74 S N 1.430 117.161 115.700 0.052 0.000 2.368 74 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 74 S C 2.021 176.603 174.600 -0.031 0.000 1.030 74 S CA 1.234 59.445 58.200 0.017 0.000 0.999 74 S CB -0.539 62.674 63.200 0.023 0.000 0.844 74 S HN 0.476 nan 8.310 nan 0.000 0.459 75 S N -0.081 115.581 115.700 -0.063 0.000 2.572 75 S HA 0.382 4.852 4.470 -0.000 0.000 0.228 75 S C 0.409 174.838 174.600 -0.284 0.000 0.963 75 S CA 0.104 58.233 58.200 -0.119 0.000 0.939 75 S CB -0.398 62.765 63.200 -0.062 0.000 0.804 75 S HN 0.456 nan 8.310 nan 0.000 0.480 76 S N 1.025 116.451 115.700 -0.458 0.000 3.550 76 S HA -0.121 4.349 4.470 -0.000 0.000 0.372 76 S C -0.156 173.713 174.600 -1.220 0.000 0.966 76 S CA 0.958 58.517 58.200 -1.068 0.000 1.229 76 S CB -2.087 60.745 63.200 -0.613 0.000 0.917 76 S HN 0.791 nan 8.310 nan 0.000 0.496 77 T N 1.231 115.206 114.554 -0.966 0.000 2.928 77 T HA 0.698 5.048 4.350 -0.000 0.000 0.296 77 T C -0.054 174.445 174.700 -0.334 0.000 1.000 77 T CA 0.045 61.795 62.100 -0.582 0.000 0.989 77 T CB 1.885 70.471 68.868 -0.470 0.000 1.005 77 T HN 0.577 nan 8.240 nan 0.000 0.442 78 A N 2.951 125.689 122.820 -0.137 0.000 2.325 78 A HA 0.892 5.212 4.320 -0.000 0.000 0.333 78 A C -1.522 176.061 177.584 -0.003 0.000 1.155 78 A CA -0.617 51.535 52.037 0.192 0.000 0.814 78 A CB 0.683 19.974 19.000 0.485 0.000 1.206 78 A HN 0.809 nan 8.150 nan 0.000 0.482 79 Y N -0.174 120.309 120.300 0.306 0.000 2.512 79 Y HA 0.661 5.211 4.550 -0.000 0.000 0.348 79 Y C -0.114 175.583 175.900 -0.338 0.000 0.990 79 Y CA -0.634 57.499 58.100 0.056 0.000 1.033 79 Y CB 2.453 40.913 38.460 -0.000 0.000 1.259 79 Y HN 0.719 nan 8.280 nan 0.000 0.461 80 M N 2.651 121.920 119.600 -0.551 0.000 2.263 80 M HA 0.424 4.904 4.480 -0.000 0.000 0.295 80 M C -1.468 174.579 176.300 -0.422 0.000 1.028 80 M CA -0.294 54.529 55.300 -0.796 0.000 0.921 80 M CB 1.788 33.439 32.600 -1.582 0.000 1.601 80 M HN 0.859 nan 8.290 nan 0.000 0.440 81 E N 4.345 124.378 120.200 -0.279 0.000 2.232 81 E HA 0.836 5.186 4.350 -0.000 0.000 0.264 81 E C -1.816 174.674 176.600 -0.184 0.000 0.973 81 E CA -0.685 55.602 56.400 -0.188 0.000 0.849 81 E CB 1.633 31.257 29.700 -0.126 0.000 1.198 81 E HN 0.800 nan 8.360 nan 0.000 0.407 82 L N 1.370 122.598 121.223 0.009 0.000 2.700 82 L HA 0.313 4.653 4.340 -0.000 0.000 0.255 82 L C -0.638 176.251 176.870 0.032 0.000 0.933 82 L CA -0.608 54.248 54.840 0.028 0.000 0.920 82 L CB 2.263 44.342 42.059 0.034 0.000 1.472 82 L HN 0.805 nan 8.230 nan 0.000 0.426 83 T N -3.247 111.335 114.554 0.046 0.000 2.831 83 T HA 0.319 4.669 4.350 -0.000 0.000 0.287 83 T C 1.014 175.752 174.700 0.064 0.000 1.070 83 T CA 0.089 62.215 62.100 0.042 0.000 1.010 83 T CB 1.574 70.459 68.868 0.028 0.000 1.264 83 T HN 0.640 nan 8.240 nan 0.000 0.532 84 S N -0.358 115.374 115.700 0.053 0.000 2.419 84 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 84 S C 1.543 176.192 174.600 0.082 0.000 1.019 84 S CA 0.994 59.234 58.200 0.067 0.000 0.982 84 S CB -0.740 62.486 63.200 0.043 0.000 0.789 84 S HN 0.678 nan 8.310 nan 0.000 0.490 85 E N 1.541 121.785 120.200 0.074 0.000 2.268 85 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 85 E C 0.954 177.635 176.600 0.135 0.000 0.995 85 E CA 0.804 57.255 56.400 0.086 0.000 0.836 85 E CB -0.322 29.413 29.700 0.059 0.000 0.763 85 E HN 0.660 nan 8.360 nan 0.000 0.491 86 D N 0.159 120.654 120.400 0.158 0.000 2.355 86 D HA -0.003 4.637 4.640 -0.000 0.000 0.218 86 D C 0.049 176.526 176.300 0.294 0.000 1.004 86 D CA 0.166 54.319 54.000 0.255 0.000 0.880 86 D CB 0.181 41.107 40.800 0.210 0.000 0.911 86 D HN -0.114 nan 8.370 nan 0.000 0.528 87 S N 0.735 116.554 115.700 0.198 0.000 2.498 87 S HA 0.438 4.908 4.470 -0.000 0.000 0.281 87 S C 0.324 174.995 174.600 0.117 0.000 1.265 87 S CA -0.278 58.031 58.200 0.182 0.000 1.071 87 S CB 1.044 64.337 63.200 0.155 0.000 0.894 87 S HN 0.357 nan 8.310 nan 0.000 0.491 88 A N 3.107 125.971 122.820 0.073 0.000 2.490 88 A HA 0.568 4.888 4.320 -0.000 0.000 0.292 88 A C -1.255 176.217 177.584 -0.187 0.000 1.047 88 A CA -0.763 51.193 52.037 -0.135 0.000 0.632 88 A CB 0.501 19.267 19.000 -0.390 0.000 1.323 88 A HN 0.510 nan 8.150 nan 0.000 0.448 89 V N 1.070 120.835 119.914 -0.248 0.000 2.465 89 V HA 0.466 4.586 4.120 -0.000 0.000 0.279 89 V C -0.975 174.837 176.094 -0.470 0.000 1.045 89 V CA 0.144 62.286 62.300 -0.265 0.000 0.938 89 V CB 0.457 32.140 31.823 -0.233 0.000 0.986 89 V HN 0.649 nan 8.190 nan 0.000 0.467 90 Y N 3.940 124.176 120.300 -0.107 0.000 2.409 90 Y HA 0.655 5.205 4.550 -0.000 0.000 0.339 90 Y C -0.460 175.396 175.900 -0.073 0.000 1.033 90 Y CA -0.653 57.469 58.100 0.036 0.000 1.094 90 Y CB 1.617 40.181 38.460 0.174 0.000 1.210 90 Y HN 0.519 nan 8.280 nan 0.000 0.456 91 Y N 1.106 121.623 120.300 0.361 0.000 2.446 91 Y HA 0.536 5.086 4.550 -0.000 0.000 0.345 91 Y C -0.047 175.787 175.900 -0.111 0.000 0.984 91 Y CA -1.456 56.759 58.100 0.190 0.000 1.058 91 Y CB 1.416 40.078 38.460 0.335 0.000 1.220 91 Y HN 0.733 nan 8.280 nan 0.000 0.455 92 c N 1.027 119.440 118.600 -0.312 0.000 2.370 92 c HA 0.954 5.524 4.570 -0.000 0.000 0.354 92 c C -0.400 173.418 174.090 -0.452 0.000 1.218 92 c CA -1.021 54.778 56.329 -0.884 0.000 2.154 92 c CB 0.104 41.830 42.510 -1.307 0.000 2.391 92 c HN 0.567 nan 8.230 nan 0.000 0.540 93 V N 2.954 122.563 119.914 -0.507 0.000 2.623 93 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 93 V C 0.098 176.031 176.094 -0.269 0.000 1.054 93 V CA -0.583 61.399 62.300 -0.530 0.000 0.882 93 V CB 1.325 32.512 31.823 -1.061 0.000 1.002 93 V HN 1.020 nan 8.190 nan 0.000 0.424 94 R N 1.939 122.316 120.500 -0.206 0.000 2.537 94 R HA 0.445 4.785 4.340 -0.000 0.000 0.280 94 R C 0.700 176.960 176.300 -0.067 0.000 1.058 94 R CA 0.633 56.646 56.100 -0.145 0.000 1.057 94 R CB 0.793 30.923 30.300 -0.283 0.000 0.973 94 R HN 1.020 nan 8.270 nan 0.000 0.438 95 G N 1.784 110.606 108.800 0.037 0.000 2.574 95 G HA2 0.409 4.369 3.960 -0.000 0.000 0.248 95 G HA3 0.409 4.369 3.960 -0.000 0.000 0.248 95 G C -0.420 174.544 174.900 0.107 0.000 1.422 95 G CA -0.506 44.675 45.100 0.136 0.000 1.051 95 G HN 0.714 nan 8.290 nan 0.000 0.560 96 G N -2.239 106.620 108.800 0.098 0.000 2.476 96 G HA2 0.329 4.289 3.960 -0.000 0.000 0.269 96 G HA3 0.329 4.289 3.960 -0.000 0.000 0.269 96 G C 0.487 175.473 174.900 0.143 0.000 1.195 96 G CA -0.179 45.011 45.100 0.151 0.000 0.843 96 G HN 0.473 nan 8.290 nan 0.000 0.545 97 Y N 0.919 121.225 120.300 0.010 0.000 2.102 97 Y HA -0.147 4.403 4.550 -0.000 0.000 0.280 97 Y C 1.630 177.378 175.900 -0.254 0.000 1.178 97 Y CA 1.713 59.600 58.100 -0.355 0.000 1.146 97 Y CB 0.241 38.580 38.460 -0.203 0.000 0.968 97 Y HN 0.225 nan 8.280 nan 0.000 0.504 98 R N 0.701 121.192 120.500 -0.015 0.000 2.474 98 R HA 0.262 4.602 4.340 -0.000 0.000 0.295 98 R C -2.703 173.526 176.300 -0.118 0.000 0.980 98 R CA -2.575 53.471 56.100 -0.090 0.000 0.934 98 R CB 0.264 30.559 30.300 -0.007 0.000 1.101 98 R HN -0.024 nan 8.270 nan 0.000 0.469 99 P HA 0.035 nan 4.420 nan 0.000 0.263 99 P C -0.522 176.682 177.300 -0.160 0.000 1.247 99 P CA 0.584 63.506 63.100 -0.297 0.000 0.876 99 P CB 0.135 31.655 31.700 -0.300 0.000 0.928 100 M N 1.507 120.966 119.600 -0.236 0.000 2.421 100 M HA 0.509 4.989 4.480 -0.000 0.000 0.287 100 M C -0.911 175.243 176.300 -0.243 0.000 1.183 100 M CA -0.721 54.412 55.300 -0.279 0.000 0.916 100 M CB 2.790 35.065 32.600 -0.542 0.000 1.701 100 M HN -0.060 nan 8.290 nan 0.000 0.470 101 D N 1.028 121.243 120.400 -0.307 0.000 3.234 101 D HA 0.140 4.780 4.640 -0.000 0.000 0.281 101 D C -0.467 175.583 176.300 -0.417 0.000 1.405 101 D CA 0.894 54.627 54.000 -0.444 0.000 1.115 101 D CB -0.158 40.213 40.800 -0.715 0.000 1.198 101 D HN 0.590 nan 8.370 nan 0.000 0.388 102 Y N -0.162 120.063 120.300 -0.126 0.000 2.341 102 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 102 Y C -0.449 175.419 175.900 -0.054 0.000 0.997 102 Y CA -1.170 56.910 58.100 -0.034 0.000 1.149 102 Y CB 0.763 39.158 38.460 -0.108 0.000 1.171 102 Y HN -0.026 nan 8.280 nan 0.000 0.494 103 W N 1.716 123.045 121.300 0.047 0.000 2.438 103 W HA 0.627 5.287 4.660 -0.000 0.000 0.324 103 W C 0.644 177.196 176.519 0.055 0.000 1.119 103 W CA -0.889 56.452 57.345 -0.008 0.000 1.221 103 W CB 1.157 30.541 29.460 -0.126 0.000 1.253 103 W HN 0.701 nan 8.180 nan 0.000 0.555 104 G N 0.838 109.813 108.800 0.291 0.000 2.634 104 G HA2 0.156 4.116 3.960 -0.000 0.000 0.255 104 G HA3 0.156 4.116 3.960 -0.000 0.000 0.255 104 G C 0.596 175.713 174.900 0.360 0.000 1.205 104 G CA -0.456 44.791 45.100 0.244 0.000 0.884 104 G HN 0.682 nan 8.290 nan 0.000 0.549 105 Q N -0.388 119.549 119.800 0.228 0.000 2.234 105 Q HA 0.233 4.573 4.340 -0.000 0.000 0.206 105 Q C 1.181 177.300 176.000 0.199 0.000 0.980 105 Q CA 0.631 56.554 55.803 0.199 0.000 0.869 105 Q CB -0.322 28.481 28.738 0.108 0.000 0.912 105 Q HN 1.465 nan 8.270 nan 0.000 0.436 106 G N -0.301 108.575 108.800 0.126 0.000 2.719 106 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 106 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 106 G C -0.740 174.119 174.900 -0.068 0.000 1.201 106 G CA -0.357 44.612 45.100 -0.220 0.000 0.768 106 G HN 0.129 nan 8.290 nan 0.000 0.629 107 T N 1.211 115.747 114.554 -0.029 0.000 2.786 107 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 107 T C 0.397 175.150 174.700 0.089 0.000 0.992 107 T CA 0.290 62.434 62.100 0.073 0.000 0.954 107 T CB 1.552 70.517 68.868 0.162 0.000 0.934 107 T HN 1.204 nan 8.240 nan 0.000 0.440 108 S N 3.078 118.813 115.700 0.058 0.000 2.489 108 S HA 0.498 4.968 4.470 -0.000 0.000 0.277 108 S C -0.214 174.462 174.600 0.127 0.000 1.230 108 S CA -0.537 57.705 58.200 0.070 0.000 1.053 108 S CB 0.138 63.355 63.200 0.027 0.000 0.955 108 S HN 0.479 nan 8.310 nan 0.000 0.488 109 V N 5.547 125.579 119.914 0.196 0.000 2.448 109 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 109 V C -0.057 176.148 176.094 0.185 0.000 1.025 109 V CA -0.552 61.872 62.300 0.207 0.000 0.859 109 V CB 1.930 33.930 31.823 0.295 0.000 0.988 109 V HN 0.959 nan 8.190 nan 0.000 0.431 110 T N 4.373 119.024 114.554 0.162 0.000 2.812 110 T HA 0.540 4.890 4.350 -0.000 0.000 0.282 110 T C -0.532 174.287 174.700 0.198 0.000 0.990 110 T CA -0.400 61.813 62.100 0.189 0.000 0.960 110 T CB 1.656 70.642 68.868 0.197 0.000 0.948 110 T HN 0.305 nan 8.240 nan 0.000 0.438 111 V N 3.145 123.169 119.914 0.184 0.000 2.334 111 V HA 0.780 4.900 4.120 -0.000 0.000 0.281 111 V C -0.032 176.134 176.094 0.119 0.000 1.016 111 V CA -0.391 61.990 62.300 0.137 0.000 0.832 111 V CB 1.113 33.001 31.823 0.108 0.000 0.999 111 V HN 0.927 nan 8.190 nan 0.000 0.439 112 S N 2.778 118.534 115.700 0.093 0.000 2.552 112 S HA 0.383 4.853 4.470 -0.000 0.000 0.272 112 S C 0.587 175.136 174.600 -0.086 0.000 1.150 112 S CA -0.243 57.952 58.200 -0.009 0.000 0.849 112 S CB 2.307 65.500 63.200 -0.012 0.000 1.113 112 S HN 0.537 nan 8.310 nan 0.000 0.458 113 S N 1.630 117.238 115.700 -0.154 0.000 2.528 113 S HA 0.319 4.789 4.470 -0.000 0.000 0.219 113 S C 0.942 175.394 174.600 -0.246 0.000 0.985 113 S CA 0.382 58.491 58.200 -0.151 0.000 0.914 113 S CB -0.186 62.947 63.200 -0.112 0.000 0.776 113 S HN 0.966 nan 8.310 nan 0.000 0.526 114 A N 2.133 124.653 122.820 -0.500 0.000 2.507 114 A HA 0.245 4.565 4.320 -0.000 0.000 0.235 114 A C 0.330 177.663 177.584 -0.419 0.000 1.070 114 A CA 0.144 51.789 52.037 -0.655 0.000 0.768 114 A CB 0.196 18.351 19.000 -1.410 0.000 1.011 114 A HN 0.376 nan 8.150 nan 0.000 0.502 115 K N 0.667 120.961 120.400 -0.177 0.000 2.098 115 K HA 0.389 4.709 4.320 -0.000 0.000 0.261 115 K C -0.171 176.560 176.600 0.219 0.000 0.987 115 K CA -0.340 55.966 56.287 0.031 0.000 0.916 115 K CB 0.858 33.376 32.500 0.030 0.000 1.039 115 K HN 0.660 nan 8.250 nan 0.000 0.455 116 T N 2.203 116.933 114.554 0.294 0.000 2.867 116 T HA 0.062 4.412 4.350 -0.000 0.000 0.297 116 T C -0.278 174.593 174.700 0.285 0.000 0.989 116 T CA 0.243 62.563 62.100 0.366 0.000 1.159 116 T CB 0.104 69.121 68.868 0.248 0.000 0.928 116 T HN 0.441 nan 8.240 nan 0.000 0.538 117 T N 6.520 121.276 114.554 0.337 0.000 2.937 117 T HA 0.440 4.790 4.350 -0.000 0.000 0.297 117 T C -2.638 172.138 174.700 0.128 0.000 0.991 117 T CA -1.224 60.999 62.100 0.206 0.000 0.990 117 T CB 1.996 70.962 68.868 0.164 0.000 0.991 117 T HN 0.296 nan 8.240 nan 0.000 0.440 118 P HA 0.360 nan 4.420 nan 0.000 0.276 118 P C -2.757 174.496 177.300 -0.078 0.000 1.244 118 P CA -1.826 61.250 63.100 -0.041 0.000 0.801 118 P CB -0.230 31.498 31.700 0.047 0.000 1.006 119 P HA 0.125 nan 4.420 nan 0.000 0.278 119 P C -0.353 176.877 177.300 -0.116 0.000 1.238 119 P CA -0.076 62.980 63.100 -0.072 0.000 0.794 119 P CB 0.426 32.028 31.700 -0.164 0.000 0.955 120 S N 0.673 116.290 115.700 -0.137 0.000 2.528 120 S HA 0.285 4.755 4.470 -0.000 0.000 0.277 120 S C 0.108 174.403 174.600 -0.508 0.000 1.297 120 S CA -0.409 57.582 58.200 -0.349 0.000 1.052 120 S CB 0.158 63.136 63.200 -0.369 0.000 0.917 120 S HN 0.207 nan 8.310 nan 0.000 0.492 121 V N 4.673 124.242 119.914 -0.576 0.000 2.444 121 V HA 0.432 4.552 4.120 -0.000 0.000 0.294 121 V C -1.192 174.626 176.094 -0.461 0.000 1.022 121 V CA -0.671 61.374 62.300 -0.424 0.000 0.850 121 V CB 0.709 32.391 31.823 -0.235 0.000 0.992 121 V HN 0.844 nan 8.190 nan 0.000 0.426 122 Y N 5.666 125.977 120.300 0.018 0.000 2.409 122 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 122 Y C -2.190 173.736 175.900 0.043 0.000 0.973 122 Y CA -2.766 55.353 58.100 0.031 0.000 1.064 122 Y CB 2.664 41.145 38.460 0.036 0.000 1.207 122 Y HN 0.428 nan 8.280 nan 0.000 0.452 123 P HA 0.177 nan 4.420 nan 0.000 0.275 123 P C -1.034 176.357 177.300 0.152 0.000 1.227 123 P CA -0.120 63.078 63.100 0.163 0.000 0.781 123 P CB 1.443 33.234 31.700 0.152 0.000 0.906 124 L N 2.420 123.723 121.223 0.134 0.000 2.301 124 L HA 0.595 4.935 4.340 -0.000 0.000 0.278 124 L C 0.459 177.333 176.870 0.007 0.000 1.022 124 L CA -0.692 54.196 54.840 0.081 0.000 0.854 124 L CB 1.234 43.345 42.059 0.088 0.000 1.226 124 L HN 0.366 nan 8.230 nan 0.000 0.429 125 A N 4.283 127.114 122.820 0.017 0.000 2.324 125 A HA 0.911 5.231 4.320 -0.000 0.000 0.330 125 A C -2.152 175.435 177.584 0.005 0.000 1.165 125 A CA -1.246 50.776 52.037 -0.026 0.000 0.813 125 A CB 0.481 19.570 19.000 0.148 0.000 1.197 125 A HN 0.480 nan 8.150 nan 0.000 0.484 134 S N 0.422 116.137 115.700 0.025 0.000 2.365 134 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 134 S C 0.375 174.988 174.600 0.022 0.000 1.039 134 S CA 1.255 59.468 58.200 0.021 0.000 1.033 134 S CB -0.083 63.125 63.200 0.014 0.000 0.887 134 S HN 0.251 nan 8.310 nan 0.000 0.447 135 M N 0.696 120.306 119.600 0.016 0.000 2.508 135 M HA 0.530 5.010 4.480 -0.000 0.000 0.327 135 M C -0.629 175.677 176.300 0.009 0.000 1.160 135 M CA -0.579 54.725 55.300 0.008 0.000 0.980 135 M CB 1.437 34.032 32.600 -0.008 0.000 1.693 135 M HN -0.026 nan 8.290 nan 0.000 0.452 136 V N 2.209 122.122 119.914 -0.001 0.000 2.540 136 V HA 0.623 4.743 4.120 -0.000 0.000 0.302 136 V C -0.712 175.313 176.094 -0.113 0.000 1.035 136 V CA -0.119 62.170 62.300 -0.019 0.000 0.873 136 V CB 2.141 34.003 31.823 0.066 0.000 0.992 136 V HN 0.955 nan 8.190 nan 0.000 0.428 137 T N 8.449 122.927 114.554 -0.128 0.000 2.767 137 T HA 0.640 4.990 4.350 -0.000 0.000 0.284 137 T C -0.324 174.223 174.700 -0.255 0.000 0.973 137 T CA -0.155 61.842 62.100 -0.171 0.000 0.996 137 T CB 0.852 69.671 68.868 -0.083 0.000 0.927 137 T HN 0.559 nan 8.240 nan 0.000 0.456 138 L N 1.740 122.747 121.223 -0.360 0.000 2.286 138 L HA 0.969 5.309 4.340 -0.000 0.000 0.265 138 L C 0.643 177.380 176.870 -0.222 0.000 1.012 138 L CA -1.034 53.573 54.840 -0.388 0.000 0.818 138 L CB 2.047 43.748 42.059 -0.597 0.000 1.337 138 L HN 0.793 nan 8.230 nan 0.000 0.438 139 G N -0.997 107.810 108.800 0.011 0.000 2.645 139 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 139 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 139 G C -2.291 172.857 174.900 0.414 0.000 1.415 139 G CA -0.394 44.861 45.100 0.259 0.000 0.785 139 G HN 0.648 nan 8.290 nan 0.000 0.483 140 c N 0.750 119.575 118.600 0.376 0.000 2.599 140 c HA 0.648 5.218 4.570 -0.000 0.000 0.354 140 c C -0.918 173.271 174.090 0.166 0.000 1.092 140 c CA -0.766 55.683 56.329 0.200 0.000 1.280 140 c CB -0.066 42.457 42.510 0.021 0.000 1.829 140 c HN 0.862 nan 8.230 nan 0.000 0.454 141 L N 7.389 128.704 121.223 0.154 0.000 2.260 141 L HA 0.691 5.031 4.340 -0.000 0.000 0.289 141 L C -0.546 176.380 176.870 0.094 0.000 1.057 141 L CA 0.296 55.233 54.840 0.162 0.000 0.811 141 L CB 1.301 43.497 42.059 0.229 0.000 1.184 141 L HN 0.526 nan 8.230 nan 0.000 0.429 142 V N 5.937 125.909 119.914 0.097 0.000 2.293 142 V HA 0.454 4.574 4.120 -0.000 0.000 0.275 142 V C -0.066 176.142 176.094 0.190 0.000 1.021 142 V CA -0.651 61.683 62.300 0.056 0.000 0.815 142 V CB 0.794 32.622 31.823 0.008 0.000 1.025 142 V HN 0.779 nan 8.190 nan 0.000 0.448 143 K N 3.191 123.669 120.400 0.130 0.000 2.324 143 K HA 0.662 4.981 4.320 -0.000 0.000 0.253 143 K C 0.581 177.269 176.600 0.147 0.000 0.932 143 K CA 0.139 56.526 56.287 0.166 0.000 0.799 143 K CB 1.772 34.385 32.500 0.189 0.000 1.154 143 K HN 0.876 nan 8.250 nan 0.000 0.425 144 G N 3.148 112.009 108.800 0.101 0.000 2.212 144 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.255 144 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.255 144 G C -0.810 174.142 174.900 0.086 0.000 1.062 144 G CA 0.738 45.868 45.100 0.050 0.000 0.815 144 G HN 0.655 nan 8.290 nan 0.000 0.497 145 Y N -1.912 118.412 120.300 0.040 0.000 2.567 145 Y HA 0.893 5.443 4.550 -0.000 0.000 0.333 145 Y C -0.458 175.590 175.900 0.247 0.000 1.106 145 Y CA -3.043 55.050 58.100 -0.011 0.000 1.157 145 Y CB 1.538 39.830 38.460 -0.280 0.000 1.277 145 Y HN 0.509 nan 8.280 nan 0.000 0.490 146 F N 3.038 123.129 119.950 0.235 0.000 2.672 146 F HA 0.590 5.117 4.527 -0.000 0.000 0.311 146 F C -3.015 173.062 175.800 0.461 0.000 1.113 146 F CA -2.130 56.075 58.000 0.341 0.000 0.996 146 F CB 2.186 41.295 39.000 0.182 0.000 1.286 146 F HN 0.457 nan 8.300 nan 0.000 0.441 147 P HA 0.187 nan 4.420 nan 0.000 0.293 147 P C -0.919 176.336 177.300 -0.074 0.000 1.304 147 P CA -0.206 62.366 63.100 -0.880 0.000 0.767 147 P CB 0.925 32.096 31.700 -0.882 0.000 1.247 148 E N 0.279 120.297 120.200 -0.303 0.000 2.390 148 E HA 0.191 4.541 4.350 -0.000 0.000 0.261 148 E C -1.677 174.856 176.600 -0.110 0.000 1.076 148 E CA -0.860 55.445 56.400 -0.158 0.000 0.905 148 E CB -0.208 29.242 29.700 -0.417 0.000 0.984 148 E HN 0.430 nan 8.360 nan 0.000 0.427 149 P HA 0.278 nan 4.420 nan 0.000 0.286 149 P C -0.767 176.525 177.300 -0.013 0.000 1.292 149 P CA -0.561 62.524 63.100 -0.025 0.000 0.842 149 P CB 0.998 32.664 31.700 -0.056 0.000 1.207 150 V N -3.383 116.458 119.914 -0.122 0.000 2.960 150 V HA 0.870 4.990 4.120 -0.000 0.000 0.315 150 V C -0.209 175.806 176.094 -0.133 0.000 1.087 150 V CA -0.705 61.472 62.300 -0.204 0.000 0.982 150 V CB 1.181 32.701 31.823 -0.505 0.000 1.039 150 V HN 0.809 nan 8.190 nan 0.000 0.437 151 T N -0.011 114.469 114.554 -0.123 0.000 2.856 151 T HA 0.815 5.165 4.350 -0.000 0.000 0.283 151 T C -0.697 173.927 174.700 -0.127 0.000 1.008 151 T CA -0.674 61.366 62.100 -0.099 0.000 0.997 151 T CB 1.499 70.319 68.868 -0.079 0.000 0.992 151 T HN 0.947 nan 8.240 nan 0.000 0.454 152 V N 3.349 123.193 119.914 -0.117 0.000 2.540 152 V HA 0.767 4.887 4.120 -0.000 0.000 0.302 152 V C 0.469 176.463 176.094 -0.166 0.000 1.035 152 V CA -0.713 61.476 62.300 -0.185 0.000 0.873 152 V CB 1.589 33.306 31.823 -0.177 0.000 0.992 152 V HN 1.302 nan 8.190 nan 0.000 0.428 153 T N -0.083 114.320 114.554 -0.252 0.000 2.907 153 T HA 0.769 5.119 4.350 -0.000 0.000 0.290 153 T C -1.437 173.049 174.700 -0.355 0.000 1.066 153 T CA -0.769 61.238 62.100 -0.156 0.000 1.012 153 T CB 1.995 70.822 68.868 -0.068 0.000 1.184 153 T HN 0.470 nan 8.240 nan 0.000 0.522 154 W N 0.515 121.798 121.300 -0.027 0.000 2.739 154 W HA 0.541 5.201 4.660 -0.000 0.000 0.331 154 W C -0.152 176.360 176.519 -0.011 0.000 1.049 154 W CA -0.497 56.836 57.345 -0.020 0.000 1.234 154 W CB 1.063 30.505 29.460 -0.030 0.000 1.404 154 W HN 0.789 nan 8.180 nan 0.000 0.477 155 N N 1.823 120.649 118.700 0.210 0.000 2.716 155 N HA -0.241 4.499 4.740 -0.000 0.000 0.250 155 N C 0.107 175.659 175.510 0.070 0.000 1.033 155 N CA 1.744 54.870 53.050 0.127 0.000 0.727 155 N CB -1.595 36.977 38.487 0.141 0.000 0.950 155 N HN 0.527 nan 8.380 nan 0.000 0.541 156 S N -2.857 112.861 115.700 0.030 0.000 3.641 156 S HA -0.124 4.346 4.470 -0.000 0.000 0.346 156 S C 1.387 175.998 174.600 0.020 0.000 1.074 156 S CA 1.686 59.890 58.200 0.007 0.000 1.026 156 S CB -1.589 61.615 63.200 0.007 0.000 0.908 156 S HN 1.588 nan 8.310 nan 0.000 0.479 157 G N -0.628 108.197 108.800 0.041 0.000 2.225 157 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.254 157 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.254 157 G C 0.886 175.816 174.900 0.050 0.000 0.988 157 G CA 0.696 45.822 45.100 0.044 0.000 0.625 157 G HN 0.945 nan 8.290 nan 0.000 0.527 158 S N -0.773 114.960 115.700 0.055 0.000 2.423 158 S HA 0.131 4.600 4.470 -0.000 0.000 0.231 158 S C 0.801 175.433 174.600 0.053 0.000 1.014 158 S CA 1.090 59.319 58.200 0.048 0.000 0.965 158 S CB 0.092 63.321 63.200 0.049 0.000 0.785 158 S HN 0.511 nan 8.310 nan 0.000 0.495 159 L N 2.300 123.574 121.223 0.085 0.000 2.297 159 L HA 0.398 4.738 4.340 -0.000 0.000 0.277 159 L C 0.743 177.650 176.870 0.062 0.000 1.040 159 L CA -0.152 54.729 54.840 0.068 0.000 0.867 159 L CB 0.659 42.781 42.059 0.105 0.000 1.244 159 L HN 0.093 nan 8.230 nan 0.000 0.433 160 S N -0.077 115.631 115.700 0.013 0.000 2.549 160 S HA 0.171 4.641 4.470 -0.000 0.000 0.225 160 S C 0.619 175.188 174.600 -0.051 0.000 1.039 160 S CA 0.220 58.421 58.200 0.002 0.000 0.942 160 S CB -0.002 63.202 63.200 0.007 0.000 0.881 160 S HN 0.559 nan 8.310 nan 0.000 0.503 161 S N 0.963 116.623 115.700 -0.067 0.000 2.584 161 S HA 0.596 5.066 4.470 -0.000 0.000 0.273 161 S C 1.164 175.670 174.600 -0.157 0.000 1.311 161 S CA 0.137 58.279 58.200 -0.097 0.000 1.034 161 S CB 0.483 63.641 63.200 -0.069 0.000 0.939 161 S HN 1.596 nan 8.310 nan 0.000 0.513 162 G N 0.588 109.268 108.800 -0.200 0.000 2.198 162 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 162 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 162 G C -0.111 174.552 174.900 -0.396 0.000 1.025 162 G CA 0.119 45.056 45.100 -0.272 0.000 0.769 162 G HN 1.123 nan 8.290 nan 0.000 0.507 163 V N 1.986 121.656 119.914 -0.407 0.000 2.427 163 V HA 0.558 4.678 4.120 -0.000 0.000 0.286 163 V C 0.045 175.826 176.094 -0.521 0.000 1.034 163 V CA -0.889 61.192 62.300 -0.365 0.000 0.893 163 V CB 1.564 33.312 31.823 -0.124 0.000 0.982 163 V HN 0.383 nan 8.190 nan 0.000 0.452 164 H N 2.193 121.183 119.070 -0.133 0.000 2.646 164 H HA 0.421 4.977 4.556 -0.000 0.000 0.328 164 H C -0.522 174.634 175.328 -0.286 0.000 0.998 164 H CA -0.452 55.422 56.048 -0.289 0.000 1.225 164 H CB 1.976 31.445 29.762 -0.488 0.000 1.457 164 H HN 0.522 nan 8.280 nan 0.000 0.505 165 T N 4.614 119.090 114.554 -0.130 0.000 2.771 165 T HA 0.311 4.661 4.350 -0.000 0.000 0.281 165 T C 0.228 174.844 174.700 -0.140 0.000 0.982 165 T CA -0.495 61.580 62.100 -0.042 0.000 0.978 165 T CB 0.308 69.204 68.868 0.048 0.000 0.930 165 T HN 0.182 nan 8.240 nan 0.000 0.447 166 F N 3.473 123.493 119.950 0.116 0.000 2.371 166 F HA 0.417 4.944 4.527 -0.000 0.000 0.329 166 F C -1.657 174.195 175.800 0.088 0.000 1.107 166 F CA -2.339 55.716 58.000 0.093 0.000 1.137 166 F CB 0.188 39.239 39.000 0.086 0.000 1.214 166 F HN 0.345 nan 8.300 nan 0.000 0.536 167 P HA 0.152 nan 4.420 nan 0.000 0.267 167 P C -0.999 176.423 177.300 0.203 0.000 1.200 167 P CA -0.319 62.889 63.100 0.179 0.000 0.772 167 P CB 0.428 32.215 31.700 0.145 0.000 0.855 168 A N 2.231 125.160 122.820 0.181 0.000 2.371 168 A HA 0.491 4.811 4.320 -0.000 0.000 0.257 168 A C 0.117 177.837 177.584 0.228 0.000 1.089 168 A CA -0.256 51.916 52.037 0.225 0.000 0.794 168 A CB -0.053 19.078 19.000 0.218 0.000 1.029 168 A HN 0.465 nan 8.150 nan 0.000 0.488 169 V N 0.826 120.867 119.914 0.212 0.000 2.715 169 V HA 0.601 4.721 4.120 -0.000 0.000 0.310 169 V C -0.302 175.846 176.094 0.091 0.000 1.054 169 V CA -1.307 61.087 62.300 0.156 0.000 0.928 169 V CB 1.453 33.324 31.823 0.080 0.000 1.007 169 V HN 0.668 nan 8.190 nan 0.000 0.437 170 L N 3.731 124.947 121.223 -0.012 0.000 2.418 170 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 170 L C 0.194 176.985 176.870 -0.133 0.000 1.135 170 L CA 1.003 55.711 54.840 -0.221 0.000 0.870 170 L CB 0.413 42.342 42.059 -0.217 0.000 1.154 170 L HN 1.070 nan 8.230 nan 0.000 0.462 171 Q N 2.724 122.431 119.800 -0.155 0.000 2.397 171 Q HA 0.296 4.636 4.340 -0.000 0.000 0.260 171 Q C -0.589 175.348 176.000 -0.105 0.000 1.002 171 Q CA -0.279 55.470 55.803 -0.091 0.000 0.716 171 Q CB 0.770 29.479 28.738 -0.048 0.000 1.258 171 Q HN 0.689 nan 8.270 nan 0.000 0.477 172 S N 2.455 118.098 115.700 -0.096 0.000 3.886 172 S HA -0.203 4.267 4.470 -0.000 0.000 0.398 172 S C 0.546 175.071 174.600 -0.126 0.000 0.931 172 S CA 1.324 59.470 58.200 -0.089 0.000 1.217 172 S CB -2.456 60.707 63.200 -0.061 0.000 0.874 172 S HN 1.235 nan 8.310 nan 0.000 0.521 173 D N -1.544 118.760 120.400 -0.161 0.000 3.070 173 D HA -0.236 4.404 4.640 -0.000 0.000 0.220 173 D C 0.121 176.256 176.300 -0.276 0.000 1.176 173 D CA 1.991 55.863 54.000 -0.213 0.000 0.924 173 D CB -1.703 38.985 40.800 -0.187 0.000 1.124 173 D HN 0.858 nan 8.370 nan 0.000 0.411 174 L N -2.460 118.595 121.223 -0.280 0.000 2.327 174 L HA 0.778 5.118 4.340 -0.000 0.000 0.258 174 L C -0.271 176.320 176.870 -0.465 0.000 1.024 174 L CA -1.425 53.248 54.840 -0.277 0.000 0.825 174 L CB 1.902 43.884 42.059 -0.128 0.000 1.386 174 L HN 0.178 nan 8.230 nan 0.000 0.417 175 Y N -0.338 119.746 120.300 -0.360 0.000 2.320 175 Y HA 0.541 5.091 4.550 -0.000 0.000 0.324 175 Y C 0.238 175.836 175.900 -0.503 0.000 1.190 175 Y CA -0.270 57.489 58.100 -0.568 0.000 1.215 175 Y CB 1.816 39.668 38.460 -1.014 0.000 1.221 175 Y HN 0.360 nan 8.280 nan 0.000 0.486 176 T N 4.791 119.344 114.554 -0.001 0.000 2.933 176 T HA 0.655 5.005 4.350 -0.000 0.000 0.305 176 T C -1.359 173.478 174.700 0.227 0.000 1.092 176 T CA -0.786 61.400 62.100 0.145 0.000 1.008 176 T CB 1.294 70.215 68.868 0.089 0.000 1.102 176 T HN 0.642 nan 8.240 nan 0.000 0.469 177 L N 0.154 121.545 121.223 0.279 0.000 2.568 177 L HA 0.926 5.266 4.340 -0.000 0.000 0.257 177 L C -1.594 175.408 176.870 0.220 0.000 1.024 177 L CA -0.572 54.421 54.840 0.255 0.000 0.854 177 L CB 2.208 44.448 42.059 0.301 0.000 1.460 177 L HN 0.651 nan 8.230 nan 0.000 0.409 178 S N 0.587 116.442 115.700 0.258 0.000 2.599 178 S HA 0.717 5.187 4.470 -0.000 0.000 0.287 178 S C -1.212 173.642 174.600 0.423 0.000 1.105 178 S CA -0.481 57.887 58.200 0.280 0.000 0.899 178 S CB 1.992 65.317 63.200 0.209 0.000 1.100 178 S HN 0.691 nan 8.310 nan 0.000 0.482 179 S N 1.268 117.199 115.700 0.385 0.000 2.521 179 S HA 0.732 5.202 4.470 -0.000 0.000 0.295 179 S C -0.778 174.117 174.600 0.490 0.000 1.098 179 S CA -0.566 57.893 58.200 0.432 0.000 0.999 179 S CB 1.020 64.471 63.200 0.418 0.000 1.034 179 S HN 0.797 nan 8.310 nan 0.000 0.483 180 S N 2.809 118.718 115.700 0.349 0.000 2.532 180 S HA 0.852 5.322 4.470 -0.000 0.000 0.301 180 S C -0.869 173.601 174.600 -0.216 0.000 1.083 180 S CA -0.677 57.605 58.200 0.136 0.000 1.025 180 S CB 1.600 64.935 63.200 0.225 0.000 1.056 180 S HN 0.853 nan 8.310 nan 0.000 0.494 181 V N 1.788 121.353 119.914 -0.582 0.000 2.841 181 V HA 0.730 4.850 4.120 -0.000 0.000 0.310 181 V C -1.027 174.778 176.094 -0.481 0.000 1.090 181 V CA -0.165 61.673 62.300 -0.770 0.000 0.930 181 V CB 2.356 33.249 31.823 -1.550 0.000 1.014 181 V HN 1.147 nan 8.190 nan 0.000 0.425 182 T N 5.885 120.239 114.554 -0.333 0.000 2.792 182 T HA 0.715 5.065 4.350 -0.000 0.000 0.280 182 T C -0.620 173.974 174.700 -0.177 0.000 0.990 182 T CA -0.330 61.644 62.100 -0.211 0.000 0.960 182 T CB 1.331 70.129 68.868 -0.117 0.000 0.939 182 T HN 1.110 nan 8.240 nan 0.000 0.439 183 V N 1.332 121.166 119.914 -0.133 0.000 3.078 183 V HA 0.823 4.942 4.120 -0.000 0.000 0.311 183 V C -3.125 172.960 176.094 -0.015 0.000 1.138 183 V CA -3.355 58.901 62.300 -0.073 0.000 1.007 183 V CB 1.826 33.613 31.823 -0.060 0.000 1.045 183 V HN 0.482 nan 8.190 nan 0.000 0.432 184 P HA 0.215 nan 4.420 nan 0.000 0.271 184 P C 1.071 178.412 177.300 0.069 0.000 1.218 184 P CA 0.401 63.518 63.100 0.029 0.000 0.780 184 P CB 0.895 32.609 31.700 0.023 0.000 0.901 185 S N 0.904 116.646 115.700 0.070 0.000 2.420 185 S HA -0.209 4.261 4.470 -0.000 0.000 0.237 185 S C 1.659 176.307 174.600 0.080 0.000 1.023 185 S CA 1.757 60.015 58.200 0.097 0.000 0.991 185 S CB -1.554 61.688 63.200 0.069 0.000 0.792 185 S HN 0.563 nan 8.310 nan 0.000 0.488 186 S N 0.294 116.026 115.700 0.053 0.000 2.522 186 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 186 S C 1.581 176.207 174.600 0.042 0.000 0.986 186 S CA 0.875 59.096 58.200 0.035 0.000 0.929 186 S CB -0.738 62.476 63.200 0.023 0.000 0.769 186 S HN 0.547 nan 8.310 nan 0.000 0.529 187 T N -0.029 114.571 114.554 0.076 0.000 3.010 187 T HA 0.180 4.529 4.350 -0.000 0.000 0.252 187 T C -0.273 174.524 174.700 0.161 0.000 1.047 187 T CA 0.365 62.524 62.100 0.098 0.000 1.140 187 T CB -0.033 68.896 68.868 0.101 0.000 0.885 187 T HN 0.665 nan 8.240 nan 0.000 0.464 188 W N 2.733 124.031 121.300 -0.005 0.000 2.883 188 W HA 0.447 5.107 4.660 -0.000 0.000 0.335 188 W C -2.427 174.094 176.519 0.004 0.000 1.083 188 W CA -2.216 55.131 57.345 0.003 0.000 1.233 188 W CB 1.710 31.168 29.460 -0.003 0.000 1.412 188 W HN -0.203 nan 8.180 nan 0.000 0.490 189 P HA -0.020 nan 4.420 nan 0.000 0.257 189 P C 1.065 178.057 177.300 -0.513 0.000 1.325 189 P CA 0.764 63.068 63.100 -1.328 0.000 0.850 189 P CB 0.167 30.959 31.700 -1.514 0.000 1.324 190 S N -1.167 114.381 115.700 -0.253 0.000 2.447 190 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 190 S C 0.679 175.236 174.600 -0.071 0.000 1.006 190 S CA 0.424 58.544 58.200 -0.133 0.000 0.957 190 S CB -0.524 62.631 63.200 -0.075 0.000 0.773 190 S HN 0.254 nan 8.310 nan 0.000 0.507 191 E N 1.118 121.299 120.200 -0.032 0.000 2.299 191 E HA 0.432 4.782 4.350 -0.000 0.000 0.265 191 E C -0.741 175.915 176.600 0.093 0.000 0.911 191 E CA -0.758 55.662 56.400 0.033 0.000 0.789 191 E CB 1.766 31.503 29.700 0.062 0.000 1.246 191 E HN 0.346 nan 8.360 nan 0.000 0.427 192 T N -1.502 113.118 114.554 0.111 0.000 2.869 192 T HA 0.397 4.747 4.350 -0.000 0.000 0.295 192 T C -0.133 174.710 174.700 0.239 0.000 0.987 192 T CA -0.637 61.565 62.100 0.170 0.000 1.109 192 T CB 0.568 69.507 68.868 0.119 0.000 0.932 192 T HN 0.112 nan 8.240 nan 0.000 0.518 193 V N 3.751 123.868 119.914 0.339 0.000 2.444 193 V HA 0.554 4.674 4.120 -0.000 0.000 0.294 193 V C 0.055 176.334 176.094 0.308 0.000 1.022 193 V CA -0.700 61.788 62.300 0.314 0.000 0.850 193 V CB 1.940 33.921 31.823 0.262 0.000 0.992 193 V HN 1.178 nan 8.190 nan 0.000 0.426 194 T N 3.491 118.210 114.554 0.275 0.000 2.861 194 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 194 T C -0.291 174.413 174.700 0.007 0.000 1.003 194 T CA -0.444 61.742 62.100 0.143 0.000 0.977 194 T CB 1.332 70.241 68.868 0.069 0.000 0.996 194 T HN 0.957 nan 8.240 nan 0.000 0.448 195 c N 2.894 121.307 118.600 -0.311 0.000 2.341 195 c HA 0.777 5.347 4.570 -0.000 0.000 0.338 195 c C -0.250 173.557 174.090 -0.471 0.000 1.257 195 c CA -1.043 54.768 56.329 -0.863 0.000 1.883 195 c CB -0.806 40.780 42.510 -1.541 0.000 2.334 195 c HN 0.911 nan 8.230 nan 0.000 0.524 196 N N 1.884 120.316 118.700 -0.447 0.000 2.407 196 N HA 0.615 5.355 4.740 -0.000 0.000 0.277 196 N C -1.245 174.106 175.510 -0.264 0.000 0.995 196 N CA -0.525 52.368 53.050 -0.261 0.000 0.903 196 N CB 1.982 40.363 38.487 -0.176 0.000 1.218 196 N HN 0.639 nan 8.380 nan 0.000 0.487 197 V N 1.182 120.969 119.914 -0.211 0.000 2.409 197 V HA 0.790 4.910 4.120 -0.000 0.000 0.291 197 V C -0.314 175.696 176.094 -0.141 0.000 1.020 197 V CA -0.797 61.385 62.300 -0.196 0.000 0.848 197 V CB 1.260 32.956 31.823 -0.211 0.000 0.990 197 V HN 0.799 nan 8.190 nan 0.000 0.430 198 A N 3.310 126.055 122.820 -0.124 0.000 2.318 198 A HA 0.667 4.987 4.320 -0.000 0.000 0.324 198 A C -0.569 176.984 177.584 -0.053 0.000 1.170 198 A CA -0.492 51.497 52.037 -0.081 0.000 0.810 198 A CB 0.673 19.626 19.000 -0.077 0.000 1.198 198 A HN 0.974 nan 8.150 nan 0.000 0.484 199 H N 4.764 123.745 119.070 -0.148 0.000 2.736 199 H HA 0.276 4.831 4.556 -0.000 0.000 0.271 199 H C -2.179 173.096 175.328 -0.088 0.000 1.184 199 H CA -1.932 54.026 56.048 -0.149 0.000 1.378 199 H CB 1.516 31.188 29.762 -0.150 0.000 1.428 199 H HN 0.376 nan 8.280 nan 0.000 0.500 200 P HA -0.187 nan 4.420 nan 0.000 0.216 200 P C 1.370 178.492 177.300 -0.297 0.000 1.154 200 P CA 1.875 64.839 63.100 -0.228 0.000 0.865 200 P CB 0.177 31.770 31.700 -0.178 0.000 0.789 201 A N -0.208 122.297 122.820 -0.525 0.000 1.972 201 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 201 A C 2.139 179.589 177.584 -0.223 0.000 1.169 201 A CA 2.190 54.004 52.037 -0.371 0.000 0.635 201 A CB -1.272 17.496 19.000 -0.386 0.000 0.810 201 A HN 0.376 nan 8.150 nan 0.000 0.446 202 S N -2.356 113.207 115.700 -0.228 0.000 2.540 202 S HA 0.258 4.728 4.470 -0.000 0.000 0.218 202 S C 0.616 175.219 174.600 0.004 0.000 0.977 202 S CA 0.728 58.939 58.200 0.018 0.000 0.918 202 S CB -0.190 63.154 63.200 0.239 0.000 0.806 202 S HN 0.762 nan 8.310 nan 0.000 0.496 203 S N 1.474 117.144 115.700 -0.051 0.000 3.587 203 S HA -0.144 4.326 4.470 -0.000 0.000 0.337 203 S C 0.377 174.969 174.600 -0.013 0.000 1.119 203 S CA 1.025 59.203 58.200 -0.037 0.000 0.976 203 S CB -2.652 60.533 63.200 -0.025 0.000 0.922 203 S HN 1.094 nan 8.310 nan 0.000 0.503 204 T N -0.861 113.698 114.554 0.007 0.000 2.902 204 T HA 0.702 5.052 4.350 -0.000 0.000 0.283 204 T C -0.590 174.104 174.700 -0.009 0.000 1.009 204 T CA -0.825 61.283 62.100 0.014 0.000 1.051 204 T CB 1.911 70.805 68.868 0.043 0.000 0.999 204 T HN 0.235 nan 8.240 nan 0.000 0.474 205 K N 1.729 122.114 120.400 -0.024 0.000 2.443 205 K HA 0.650 4.970 4.320 -0.000 0.000 0.252 205 K C -1.465 175.104 176.600 -0.052 0.000 0.933 205 K CA -0.941 55.319 56.287 -0.045 0.000 0.792 205 K CB 2.615 35.089 32.500 -0.044 0.000 1.185 205 K HN 0.475 nan 8.250 nan 0.000 0.425 206 V N 2.024 121.892 119.914 -0.076 0.000 2.588 206 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 206 V C -0.955 175.079 176.094 -0.100 0.000 1.042 206 V CA -0.944 61.307 62.300 -0.082 0.000 0.877 206 V CB 2.019 33.782 31.823 -0.101 0.000 0.996 206 V HN 0.681 nan 8.190 nan 0.000 0.425 207 D N 3.004 123.358 120.400 -0.077 0.000 2.308 207 D HA 0.609 5.249 4.640 -0.000 0.000 0.242 207 D C -0.507 175.757 176.300 -0.060 0.000 1.059 207 D CA -0.469 53.484 54.000 -0.078 0.000 0.830 207 D CB 2.110 42.883 40.800 -0.046 0.000 1.161 207 D HN 0.394 nan 8.370 nan 0.000 0.494 208 K N 1.162 121.519 120.400 -0.073 0.000 2.463 208 K HA 0.558 4.878 4.320 -0.000 0.000 0.255 208 K C -0.533 176.080 176.600 0.021 0.000 0.942 208 K CA -0.659 55.614 56.287 -0.024 0.000 0.814 208 K CB 0.994 33.471 32.500 -0.039 0.000 1.122 208 K HN 0.280 nan 8.250 nan 0.000 0.425 209 K N 4.150 124.590 120.400 0.068 0.000 2.270 209 K HA 0.362 4.682 4.320 -0.000 0.000 0.276 209 K C -0.005 176.700 176.600 0.176 0.000 1.023 209 K CA -0.355 56.008 56.287 0.127 0.000 0.955 209 K CB 0.131 32.702 32.500 0.119 0.000 0.975 209 K HN 0.538 nan 8.250 nan 0.000 0.471 210 I N 3.424 124.145 120.570 0.252 0.000 2.301 210 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 210 I C -0.160 176.227 176.117 0.449 0.000 1.046 210 I CA -1.219 60.248 61.300 0.279 0.000 1.282 210 I CB 0.476 38.568 38.000 0.154 0.000 1.409 210 I HN 0.335 nan 8.210 nan 0.000 0.484 211 V N 8.824 128.950 119.914 0.353 0.000 2.547 211 V HA 0.383 4.503 4.120 -0.000 0.000 0.299 211 V C -2.071 174.259 176.094 0.395 0.000 1.040 211 V CA -1.863 60.625 62.300 0.314 0.000 0.913 211 V CB 1.643 33.569 31.823 0.173 0.000 0.992 211 V HN 0.569 nan 8.190 nan 0.000 0.449 212 P HA 0.395 nan 4.420 nan 0.000 0.264 212 P C -0.345 177.057 177.300 0.170 0.000 1.193 212 P CA 0.188 63.437 63.100 0.247 0.000 0.763 212 P CB 0.480 32.158 31.700 -0.036 0.000 0.810 213 R N 0.000 120.608 120.500 0.179 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.166 56.100 0.110 0.000 0.921 213 R CB 0.000 30.351 30.300 0.085 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535