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 3men_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMLTYFHPDQ SLHHPRTYFS RGRMRMPQEV PERAARLVAA AFAMGFPVRE DATA SEQUENCE PDDFGIAPIA AVHDTHYLRF LETVHREWKA MPEDWGDEAM SNIFVREPNA DATA SEQUENCE LRGVLAQAAR HLADGSCPVG EHTWRAAYWS AQSALAAAAA VRDGAPAAYA DATA SEQUENCE LCRPPGHHAR VDAAGGFCYL NNAAIAAQAL RARHARVAVL DTDMHHGQGI DATA SEQUENCE QEIFYARRDV LYVSIHGDPT NFYPAVAGFD DERGAGEGLG YNVNLPMPHG DATA SEQUENCE SSEAAFFERV DDALRELRRF APDALVLSLG FDVYRDDPQS QVAVTTDGFG DATA SEQUENCE RLGHLIGALR LPTVIVQEGG YHIESLEANA RSFFGGFGAL RG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.463 174.600 -0.228 0.000 1.055 0 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 0 S CB 0.000 63.221 63.200 0.036 0.000 0.593 1 M N 5.732 124.924 119.600 -0.680 0.000 2.263 1 M HA 0.524 5.004 4.480 0.001 0.000 0.295 1 M C -1.372 174.581 176.300 -0.578 0.000 1.028 1 M CA -0.801 54.080 55.300 -0.700 0.000 0.921 1 M CB 1.250 33.237 32.600 -1.021 0.000 1.601 1 M HN 0.652 nan 8.290 nan 0.000 0.440 2 L N 4.097 125.153 121.223 -0.279 0.000 2.540 2 L HA 0.156 4.497 4.340 0.001 0.000 0.276 2 L C -0.026 176.685 176.870 -0.264 0.000 1.212 2 L CA 0.544 55.227 54.840 -0.262 0.000 0.893 2 L CB 0.327 42.286 42.059 -0.167 0.000 1.138 2 L HN 0.669 nan 8.230 nan 0.000 0.491 3 T N 2.400 116.755 114.554 -0.332 0.000 2.812 3 T HA 0.491 4.842 4.350 0.001 0.000 0.282 3 T C -0.970 173.501 174.700 -0.381 0.000 0.990 3 T CA -0.458 61.523 62.100 -0.199 0.000 0.960 3 T CB 0.720 69.576 68.868 -0.020 0.000 0.948 3 T HN 0.120 nan 8.240 nan 0.000 0.438 4 Y N 2.475 122.773 120.300 -0.003 0.000 2.335 4 Y HA 0.712 5.262 4.550 0.001 0.000 0.338 4 Y C -0.495 175.463 175.900 0.096 0.000 0.977 4 Y CA -1.293 56.837 58.100 0.050 0.000 1.114 4 Y CB 1.375 39.873 38.460 0.064 0.000 1.182 4 Y HN 0.658 nan 8.280 nan 0.000 0.463 5 F N 3.518 123.520 119.950 0.087 0.000 2.604 5 F HA 0.385 4.913 4.527 0.001 0.000 0.316 5 F C -1.620 174.216 175.800 0.060 0.000 1.136 5 F CA -0.668 57.353 58.000 0.036 0.000 0.989 5 F CB 1.249 40.207 39.000 -0.070 0.000 1.258 5 F HN 0.520 nan 8.300 nan 0.000 0.451 6 H N 7.301 125.882 119.070 -0.815 0.000 2.466 6 H HA 0.434 4.991 4.556 0.001 0.000 0.338 6 H C -2.222 172.486 175.328 -1.032 0.000 1.091 6 H CA -2.293 53.337 56.048 -0.695 0.000 1.207 6 H CB 2.808 32.285 29.762 -0.476 0.000 1.466 6 H HN 0.394 nan 8.280 nan 0.000 0.493 7 P HA -0.080 nan 4.420 nan 0.000 0.226 7 P C 0.560 177.781 177.300 -0.131 0.000 1.153 7 P CA 0.675 63.611 63.100 -0.273 0.000 0.777 7 P CB 0.598 32.208 31.700 -0.150 0.000 0.794 8 D N 0.122 120.514 120.400 -0.014 0.000 2.263 8 D HA -0.135 4.506 4.640 0.001 0.000 0.208 8 D C 2.104 178.372 176.300 -0.053 0.000 0.971 8 D CA 0.840 54.794 54.000 -0.077 0.000 0.867 8 D CB -0.496 40.176 40.800 -0.213 0.000 0.929 8 D HN 0.303 nan 8.370 nan 0.000 0.492 9 Q N -0.235 119.497 119.800 -0.112 0.000 2.234 9 Q HA -0.071 4.270 4.340 0.001 0.000 0.206 9 Q C 1.728 177.788 176.000 0.100 0.000 0.980 9 Q CA 0.991 56.776 55.803 -0.031 0.000 0.869 9 Q CB 0.024 28.677 28.738 -0.142 0.000 0.912 9 Q HN 0.131 nan 8.270 nan 0.000 0.436 10 S N 0.468 116.228 115.700 0.100 0.000 2.561 10 S HA 0.054 4.524 4.470 0.001 0.000 0.225 10 S C 1.645 176.294 174.600 0.081 0.000 0.977 10 S CA 0.337 58.623 58.200 0.143 0.000 0.926 10 S CB 0.086 63.378 63.200 0.154 0.000 0.769 10 S HN 0.302 nan 8.310 nan 0.000 0.533 11 L N 0.527 121.778 121.223 0.047 0.000 2.291 11 L HA 0.044 4.385 4.340 0.001 0.000 0.214 11 L C 1.043 178.043 176.870 0.216 0.000 1.120 11 L CA 0.513 55.346 54.840 -0.011 0.000 0.799 11 L CB -0.491 41.431 42.059 -0.229 0.000 0.925 11 L HN 0.342 nan 8.230 nan 0.000 0.446 12 H N 1.637 120.796 119.070 0.148 0.000 2.800 12 H HA 0.085 4.642 4.556 0.001 0.000 0.291 12 H C -0.057 175.426 175.328 0.259 0.000 1.076 12 H CA -0.383 55.769 56.048 0.173 0.000 1.452 12 H CB 0.110 29.928 29.762 0.092 0.000 1.461 12 H HN 0.163 nan 8.280 nan 0.000 0.488 13 H N 4.436 123.374 119.070 -0.220 0.000 2.600 13 H HA 0.314 4.871 4.556 0.001 0.000 0.224 13 H C -3.002 172.230 175.328 -0.159 0.000 1.413 13 H CA -2.213 53.712 56.048 -0.204 0.000 1.401 13 H CB -0.656 29.074 29.762 -0.053 0.000 1.772 13 H HN 0.511 nan 8.280 nan 0.000 0.528 14 P HA 0.251 nan 4.420 nan 0.000 0.272 14 P C 1.146 178.426 177.300 -0.033 0.000 1.230 14 P CA -0.050 62.918 63.100 -0.220 0.000 0.788 14 P CB 0.988 32.556 31.700 -0.218 0.000 0.949 15 R N 0.044 120.514 120.500 -0.051 0.000 2.290 15 R HA 0.189 4.529 4.340 0.001 0.000 0.197 15 R C 0.871 177.237 176.300 0.110 0.000 0.913 15 R CA 0.792 56.923 56.100 0.051 0.000 1.040 15 R CB -0.924 29.385 30.300 0.015 0.000 0.992 15 R HN 0.591 nan 8.270 nan 0.000 0.500 16 T N 0.793 115.326 114.554 -0.035 0.000 2.815 16 T HA 0.637 4.988 4.350 0.001 0.000 0.289 16 T C -1.696 172.871 174.700 -0.221 0.000 1.000 16 T CA -0.237 61.844 62.100 -0.032 0.000 0.958 16 T CB 0.461 69.294 68.868 -0.058 0.000 0.944 16 T HN 0.367 nan 8.240 nan 0.000 0.442 17 Y N 1.791 122.149 120.300 0.098 0.000 2.457 17 Y HA 0.612 5.162 4.550 0.001 0.000 0.343 17 Y C -0.775 175.227 175.900 0.171 0.000 0.994 17 Y CA -1.383 56.793 58.100 0.127 0.000 1.031 17 Y CB 1.784 40.306 38.460 0.103 0.000 1.246 17 Y HN 0.659 nan 8.280 nan 0.000 0.449 18 F N 3.773 123.806 119.950 0.139 0.000 2.460 18 F HA 0.725 5.253 4.527 0.001 0.000 0.341 18 F C -0.567 175.264 175.800 0.052 0.000 1.130 18 F CA -0.354 57.696 58.000 0.083 0.000 0.962 18 F CB 1.118 40.153 39.000 0.058 0.000 1.171 18 F HN 0.384 nan 8.300 nan 0.000 0.436 19 S N 5.134 120.503 115.700 -0.552 0.000 2.537 19 S HA 0.535 5.005 4.470 0.001 0.000 0.271 19 S C -0.663 173.661 174.600 -0.461 0.000 1.148 19 S CA -0.957 56.961 58.200 -0.470 0.000 0.868 19 S CB 1.570 64.646 63.200 -0.208 0.000 1.115 19 S HN 0.862 nan 8.310 nan 0.000 0.461 20 R N 1.511 121.808 120.500 -0.339 0.000 3.251 20 R HA -0.157 4.183 4.340 0.001 0.000 0.249 20 R C 1.242 177.404 176.300 -0.230 0.000 0.949 20 R CA 1.119 57.094 56.100 -0.208 0.000 0.645 20 R CB -2.015 28.217 30.300 -0.113 0.000 1.065 20 R HN 2.133 nan 8.270 nan 0.000 0.452 21 G N -0.674 107.926 108.800 -0.334 0.000 2.195 21 G HA2 -0.372 3.589 3.960 0.001 0.000 0.246 21 G HA3 -0.372 3.589 3.960 0.001 0.000 0.246 21 G C 0.019 174.830 174.900 -0.148 0.000 0.984 21 G CA 0.407 45.410 45.100 -0.161 0.000 0.633 21 G HN 0.690 nan 8.290 nan 0.000 0.525 22 R N -1.651 118.620 120.500 -0.383 0.000 2.692 22 R HA 0.715 5.055 4.340 0.001 0.000 0.269 22 R C -0.294 175.964 176.300 -0.070 0.000 1.030 22 R CA -1.343 54.707 56.100 -0.083 0.000 0.882 22 R CB 0.394 30.687 30.300 -0.012 0.000 1.250 22 R HN 0.027 nan 8.270 nan 0.000 0.465 23 M N 1.804 121.520 119.600 0.194 0.000 2.239 23 M HA 0.268 4.749 4.480 0.001 0.000 0.348 23 M C 0.059 176.421 176.300 0.103 0.000 1.239 23 M CA 0.713 56.136 55.300 0.205 0.000 1.114 23 M CB -0.062 32.660 32.600 0.204 0.000 1.641 23 M HN 0.588 nan 8.290 nan 0.000 0.453 24 R N 1.441 122.010 120.500 0.115 0.000 2.888 24 R HA 0.624 4.964 4.340 0.001 0.000 0.264 24 R C -0.600 175.740 176.300 0.066 0.000 1.045 24 R CA -1.043 55.093 56.100 0.060 0.000 0.962 24 R CB 1.633 31.938 30.300 0.007 0.000 1.210 24 R HN 0.514 nan 8.270 nan 0.000 0.479 25 M N 2.251 121.853 119.600 0.002 0.000 2.219 25 M HA 0.216 4.697 4.480 0.001 0.000 0.353 25 M C -2.095 174.113 176.300 -0.154 0.000 1.304 25 M CA -2.149 53.136 55.300 -0.025 0.000 1.115 25 M CB 0.047 32.631 32.600 -0.027 0.000 1.664 25 M HN 0.179 nan 8.290 nan 0.000 0.459 26 P HA 0.008 nan 4.420 nan 0.000 0.260 26 P C -0.082 176.965 177.300 -0.422 0.000 1.172 26 P CA 0.454 63.266 63.100 -0.480 0.000 0.760 26 P CB 0.453 32.076 31.700 -0.128 0.000 0.773 27 Q N 1.068 120.476 119.800 -0.654 0.000 2.423 27 Q HA 0.019 4.360 4.340 0.001 0.000 0.231 27 Q C 0.606 176.445 176.000 -0.269 0.000 0.894 27 Q CA 0.223 55.774 55.803 -0.420 0.000 0.938 27 Q CB 0.343 28.778 28.738 -0.505 0.000 1.079 27 Q HN 0.426 nan 8.270 nan 0.000 0.552 28 E N 2.233 122.100 120.200 -0.554 0.000 1.892 28 E HA 0.086 4.437 4.350 0.001 0.000 0.271 28 E C -0.906 175.681 176.600 -0.022 0.000 1.146 28 E CA -0.110 56.202 56.400 -0.145 0.000 1.096 28 E CB 0.052 29.574 29.700 -0.298 0.000 1.155 28 E HN 0.086 nan 8.360 nan 0.000 0.458 29 V N 1.344 121.276 119.914 0.031 0.000 2.850 29 V HA 0.476 4.597 4.120 0.001 0.000 0.315 29 V C -1.976 174.161 176.094 0.071 0.000 1.064 29 V CA -2.022 60.301 62.300 0.038 0.000 0.979 29 V CB 1.453 33.281 31.823 0.008 0.000 1.039 29 V HN 0.110 nan 8.190 nan 0.000 0.452 30 P HA -0.148 nan 4.420 nan 0.000 0.217 30 P C 1.477 178.798 177.300 0.037 0.000 1.148 30 P CA 1.601 64.745 63.100 0.073 0.000 0.828 30 P CB 0.240 31.960 31.700 0.033 0.000 0.783 31 E N 0.070 120.274 120.200 0.006 0.000 2.209 31 E HA -0.209 4.141 4.350 0.001 0.000 0.196 31 E C 1.938 178.517 176.600 -0.035 0.000 0.993 31 E CA 1.246 57.633 56.400 -0.022 0.000 0.819 31 E CB -0.470 29.213 29.700 -0.029 0.000 0.745 31 E HN 0.126 nan 8.360 nan 0.000 0.477 32 R N -0.288 120.206 120.500 -0.011 0.000 2.091 32 R HA -0.131 4.209 4.340 0.001 0.000 0.238 32 R C 2.378 178.646 176.300 -0.054 0.000 1.136 32 R CA 1.419 57.504 56.100 -0.026 0.000 0.959 32 R CB -0.491 29.817 30.300 0.014 0.000 0.856 32 R HN 0.234 nan 8.270 nan 0.000 0.437 33 A N 1.178 123.976 122.820 -0.037 0.000 1.898 33 A HA -0.045 4.275 4.320 0.001 0.000 0.216 33 A C 2.373 179.791 177.584 -0.277 0.000 1.181 33 A CA 1.486 53.437 52.037 -0.143 0.000 0.620 33 A CB -0.585 18.403 19.000 -0.021 0.000 0.819 33 A HN 0.391 nan 8.150 nan 0.000 0.442 34 A N -0.598 122.119 122.820 -0.173 0.000 1.972 34 A HA -0.128 4.192 4.320 0.001 0.000 0.219 34 A C 2.184 179.670 177.584 -0.163 0.000 1.169 34 A CA 1.414 53.349 52.037 -0.169 0.000 0.635 34 A CB -0.354 18.593 19.000 -0.087 0.000 0.810 34 A HN 0.363 nan 8.150 nan 0.000 0.446 35 R N -0.501 119.913 120.500 -0.144 0.000 2.093 35 R HA 0.127 4.468 4.340 0.001 0.000 0.224 35 R C 1.960 178.160 176.300 -0.166 0.000 1.101 35 R CA 0.862 56.877 56.100 -0.142 0.000 0.979 35 R CB -0.924 29.291 30.300 -0.142 0.000 0.877 35 R HN 0.577 nan 8.270 nan 0.000 0.441 36 L N 0.027 121.148 121.223 -0.171 0.000 2.156 36 L HA -0.066 4.274 4.340 0.001 0.000 0.208 36 L C 2.372 179.125 176.870 -0.195 0.000 1.095 36 L CA 0.551 55.314 54.840 -0.129 0.000 0.770 36 L CB -0.364 41.681 42.059 -0.023 0.000 0.914 36 L HN -0.107 nan 8.230 nan 0.000 0.439 37 V N 0.178 119.885 119.914 -0.346 0.000 2.295 37 V HA -0.287 3.833 4.120 0.001 0.000 0.246 37 V C 2.735 178.553 176.094 -0.460 0.000 1.049 37 V CA 1.881 63.874 62.300 -0.513 0.000 1.024 37 V CB -0.657 30.777 31.823 -0.647 0.000 0.648 37 V HN 0.478 nan 8.190 nan 0.000 0.447 38 A N -0.296 122.390 122.820 -0.222 0.000 1.972 38 A HA -0.099 4.222 4.320 0.001 0.000 0.219 38 A C 2.383 179.921 177.584 -0.076 0.000 1.169 38 A CA 1.964 53.974 52.037 -0.044 0.000 0.635 38 A CB -0.645 18.343 19.000 -0.020 0.000 0.810 38 A HN 0.577 nan 8.150 nan 0.000 0.446 39 A N -0.062 122.672 122.820 -0.144 0.000 1.898 39 A HA 0.186 4.507 4.320 0.001 0.000 0.216 39 A C 2.508 179.953 177.584 -0.232 0.000 1.181 39 A CA 1.963 53.905 52.037 -0.159 0.000 0.620 39 A CB -1.017 17.889 19.000 -0.157 0.000 0.819 39 A HN 1.011 nan 8.150 nan 0.000 0.442 40 A N -0.735 121.927 122.820 -0.264 0.000 1.865 40 A HA -0.051 4.269 4.320 0.001 0.000 0.217 40 A C 1.921 179.365 177.584 -0.232 0.000 1.191 40 A CA 1.741 53.581 52.037 -0.329 0.000 0.623 40 A CB -0.846 18.016 19.000 -0.230 0.000 0.826 40 A HN 0.432 nan 8.150 nan 0.000 0.444 41 F N 0.149 120.026 119.950 -0.121 0.000 2.126 41 F HA -0.112 4.416 4.527 0.001 0.000 0.299 41 F C 2.763 178.494 175.800 -0.114 0.000 1.096 41 F CA 0.618 58.566 58.000 -0.087 0.000 1.255 41 F CB -0.938 38.019 39.000 -0.073 0.000 0.997 41 F HN 0.260 nan 8.300 nan 0.000 0.479 42 A N -1.142 121.713 122.820 0.059 0.000 2.168 42 A HA -0.064 4.256 4.320 0.001 0.000 0.215 42 A C 1.990 179.520 177.584 -0.088 0.000 1.152 42 A CA 0.908 52.935 52.037 -0.016 0.000 0.716 42 A CB -0.698 18.278 19.000 -0.040 0.000 0.794 42 A HN 0.374 nan 8.150 nan 0.000 0.465 43 M N -1.325 118.153 119.600 -0.203 0.000 2.404 43 M HA 0.211 4.692 4.480 0.001 0.000 0.271 43 M C 1.139 177.359 176.300 -0.132 0.000 1.128 43 M CA 0.611 55.737 55.300 -0.288 0.000 0.982 43 M CB 0.537 32.731 32.600 -0.676 0.000 1.445 43 M HN 0.556 nan 8.290 nan 0.000 0.495 44 G N 0.950 109.756 108.800 0.011 0.000 2.160 44 G HA2 -0.244 3.717 3.960 0.001 0.000 0.251 44 G HA3 -0.244 3.717 3.960 0.001 0.000 0.251 44 G C -0.229 174.849 174.900 0.297 0.000 1.008 44 G CA -0.364 44.819 45.100 0.139 0.000 0.724 44 G HN 0.336 nan 8.290 nan 0.000 0.514 45 F N 1.241 121.194 119.950 0.005 0.000 2.456 45 F HA 0.421 4.949 4.527 0.001 0.000 0.358 45 F C -1.479 174.329 175.800 0.014 0.000 1.095 45 F CA -3.020 54.956 58.000 -0.040 0.000 1.216 45 F CB 0.802 39.718 39.000 -0.140 0.000 1.125 45 F HN -0.085 nan 8.300 nan 0.000 0.549 46 P HA 0.173 nan 4.420 nan 0.000 0.282 46 P C -0.720 176.585 177.300 0.008 0.000 1.274 46 P CA -0.123 63.028 63.100 0.085 0.000 0.770 46 P CB 0.826 32.532 31.700 0.011 0.000 0.867 47 V N 6.018 125.971 119.914 0.065 0.000 2.370 47 V HA 0.393 4.514 4.120 0.001 0.000 0.279 47 V C 0.678 176.762 176.094 -0.016 0.000 1.029 47 V CA -0.346 61.921 62.300 -0.054 0.000 0.870 47 V CB 0.627 32.318 31.823 -0.219 0.000 0.984 47 V HN 0.473 nan 8.190 nan 0.000 0.451 48 R N 3.055 123.493 120.500 -0.103 0.000 2.750 48 R HA 0.518 4.859 4.340 0.001 0.000 0.281 48 R C -0.746 175.620 176.300 0.111 0.000 0.972 48 R CA -0.892 55.197 56.100 -0.018 0.000 0.912 48 R CB 2.507 32.762 30.300 -0.075 0.000 1.187 48 R HN 0.674 nan 8.270 nan 0.000 0.464 49 E N 3.615 123.873 120.200 0.097 0.000 2.360 49 E HA 0.128 4.479 4.350 0.001 0.000 0.269 49 E C -2.002 174.761 176.600 0.271 0.000 1.022 49 E CA -1.600 54.847 56.400 0.078 0.000 0.887 49 E CB 0.602 30.217 29.700 -0.142 0.000 0.990 49 E HN 0.235 nan 8.360 nan 0.000 0.426 50 P HA 0.084 nan 4.420 nan 0.000 0.279 50 P C -0.692 176.804 177.300 0.327 0.000 1.239 50 P CA -0.374 62.935 63.100 0.348 0.000 0.789 50 P CB 0.802 32.698 31.700 0.328 0.000 0.933 51 D N 0.982 121.490 120.400 0.180 0.000 2.362 51 D HA 0.019 4.660 4.640 0.001 0.000 0.238 51 D C 0.158 176.449 176.300 -0.016 0.000 1.212 51 D CA 0.544 54.527 54.000 -0.028 0.000 0.902 51 D CB 0.273 40.860 40.800 -0.356 0.000 1.180 51 D HN 0.360 nan 8.370 nan 0.000 0.445 52 D N 0.188 120.592 120.400 0.007 0.000 2.393 52 D HA 0.051 4.692 4.640 0.001 0.000 0.232 52 D C 0.074 176.258 176.300 -0.193 0.000 1.192 52 D CA -0.349 53.673 54.000 0.036 0.000 0.882 52 D CB -0.198 40.699 40.800 0.163 0.000 1.038 52 D HN 0.175 nan 8.370 nan 0.000 0.499 53 F N 2.227 122.142 119.950 -0.058 0.000 2.811 53 F HA 0.245 4.772 4.527 0.001 0.000 0.301 53 F C 1.900 177.657 175.800 -0.070 0.000 1.151 53 F CA 0.573 58.534 58.000 -0.065 0.000 1.412 53 F CB -0.131 38.812 39.000 -0.095 0.000 1.113 53 F HN 0.564 nan 8.300 nan 0.000 0.579 54 G N 0.880 109.710 108.800 0.050 0.000 2.782 54 G HA2 -0.305 3.655 3.960 0.001 0.000 0.228 54 G HA3 -0.305 3.655 3.960 0.001 0.000 0.228 54 G C 0.358 175.285 174.900 0.045 0.000 1.372 54 G CA -0.179 44.969 45.100 0.080 0.000 0.862 54 G HN 0.164 nan 8.290 nan 0.000 0.547 55 I N 1.103 121.743 120.570 0.116 0.000 2.716 55 I HA 0.287 4.458 4.170 0.001 0.000 0.259 55 I C 2.918 179.074 176.117 0.066 0.000 1.172 55 I CA 2.225 63.598 61.300 0.121 0.000 1.478 55 I CB -0.462 37.658 38.000 0.200 0.000 1.104 55 I HN 1.086 nan 8.210 nan 0.000 0.439 56 A N 1.614 124.469 122.820 0.057 0.000 1.903 56 A HA -0.182 4.139 4.320 0.001 0.000 0.219 56 A C 0.010 177.615 177.584 0.036 0.000 1.191 56 A CA 2.381 54.447 52.037 0.047 0.000 0.638 56 A CB -2.264 16.763 19.000 0.046 0.000 0.823 56 A HN 0.376 nan 8.150 nan 0.000 0.451 57 P HA -0.008 nan 4.420 nan 0.000 0.225 57 P C 1.257 178.558 177.300 0.003 0.000 1.156 57 P CA 0.643 63.743 63.100 0.000 0.000 0.787 57 P CB -0.059 31.622 31.700 -0.032 0.000 0.802 58 I N -0.487 120.087 120.570 0.006 0.000 2.233 58 I HA -0.146 4.025 4.170 0.001 0.000 0.243 58 I C 2.156 178.355 176.117 0.137 0.000 1.093 58 I CA 1.308 62.648 61.300 0.066 0.000 1.380 58 I CB -0.732 37.274 38.000 0.010 0.000 1.067 58 I HN -0.112 nan 8.210 nan 0.000 0.413 59 A N 0.666 123.549 122.820 0.105 0.000 2.209 59 A HA 0.141 4.462 4.320 0.001 0.000 0.212 59 A C 2.386 180.011 177.584 0.068 0.000 1.158 59 A CA 1.077 53.180 52.037 0.110 0.000 0.742 59 A CB -0.527 18.525 19.000 0.087 0.000 0.790 59 A HN 0.406 nan 8.150 nan 0.000 0.472 60 A N -0.887 121.958 122.820 0.043 0.000 2.067 60 A HA 0.133 4.454 4.320 0.001 0.000 0.219 60 A C 1.851 179.424 177.584 -0.019 0.000 1.158 60 A CA 1.881 53.929 52.037 0.018 0.000 0.661 60 A CB -0.180 18.831 19.000 0.018 0.000 0.801 60 A HN 0.403 nan 8.150 nan 0.000 0.452 61 V N -1.593 118.290 119.914 -0.051 0.000 3.219 61 V HA 0.149 4.269 4.120 0.001 0.000 0.240 61 V C 0.475 176.415 176.094 -0.256 0.000 1.222 61 V CA 0.052 62.230 62.300 -0.204 0.000 1.181 61 V CB -0.245 31.406 31.823 -0.286 0.000 0.941 61 V HN 0.533 nan 8.190 nan 0.000 0.471 62 H N 0.974 120.074 119.070 0.050 0.000 2.479 62 H HA 0.320 4.877 4.556 0.001 0.000 0.335 62 H C -0.727 174.680 175.328 0.131 0.000 1.142 62 H CA -0.620 55.502 56.048 0.123 0.000 1.234 62 H CB 1.371 31.267 29.762 0.223 0.000 1.503 62 H HN 0.188 nan 8.280 nan 0.000 0.510 63 D N 1.162 121.749 120.400 0.311 0.000 2.455 63 D HA -0.073 4.568 4.640 0.001 0.000 0.241 63 D C 1.137 177.575 176.300 0.230 0.000 1.138 63 D CA 0.243 54.392 54.000 0.248 0.000 0.877 63 D CB 1.097 42.065 40.800 0.279 0.000 1.187 63 D HN 0.685 nan 8.370 nan 0.000 0.451 64 T N 1.051 115.676 114.554 0.118 0.000 3.055 64 T HA -0.104 4.246 4.350 0.001 0.000 0.265 64 T C 1.644 176.324 174.700 -0.034 0.000 1.111 64 T CA 0.764 62.875 62.100 0.019 0.000 1.118 64 T CB -0.220 68.620 68.868 -0.047 0.000 0.909 64 T HN 0.474 nan 8.240 nan 0.000 0.501 65 H N -0.354 118.763 119.070 0.078 0.000 2.353 65 H HA -0.063 4.493 4.556 0.001 0.000 0.300 65 H C 2.032 177.337 175.328 -0.038 0.000 1.090 65 H CA 1.970 58.059 56.048 0.068 0.000 1.327 65 H CB -0.442 29.416 29.762 0.160 0.000 1.383 65 H HN 0.495 nan 8.280 nan 0.000 0.508 66 Y N 1.870 122.144 120.300 -0.043 0.000 2.163 66 Y HA -0.157 4.394 4.550 0.001 0.000 0.288 66 Y C 2.487 178.356 175.900 -0.053 0.000 1.136 66 Y CA 0.950 58.889 58.100 -0.268 0.000 1.147 66 Y CB -0.717 37.710 38.460 -0.054 0.000 0.987 66 Y HN -0.005 nan 8.280 nan 0.000 0.509 67 L N -0.029 121.059 121.223 -0.226 0.000 2.046 67 L HA -0.249 4.091 4.340 0.001 0.000 0.208 67 L C 2.986 179.604 176.870 -0.420 0.000 1.077 67 L CA 1.837 56.499 54.840 -0.297 0.000 0.747 67 L CB -1.162 40.865 42.059 -0.053 0.000 0.896 67 L HN 0.221 nan 8.230 nan 0.000 0.432 68 R N 0.298 120.633 120.500 -0.276 0.000 2.081 68 R HA -0.241 4.100 4.340 0.001 0.000 0.235 68 R C 2.013 178.143 176.300 -0.282 0.000 1.131 68 R CA 1.878 57.802 56.100 -0.294 0.000 0.960 68 R CB -1.979 28.226 30.300 -0.158 0.000 0.856 68 R HN 0.441 nan 8.270 nan 0.000 0.436 69 F N 0.901 120.674 119.950 -0.296 0.000 2.065 69 F HA -0.196 4.331 4.527 0.002 0.000 0.298 69 F C 2.023 177.667 175.800 -0.260 0.000 1.112 69 F CA 1.960 59.826 58.000 -0.224 0.000 1.212 69 F CB -0.465 38.386 39.000 -0.248 0.000 0.975 69 F HN 0.170 nan 8.300 nan 0.000 0.476 70 L N 1.100 122.068 121.223 -0.425 0.000 2.012 70 L HA -0.227 4.113 4.340 0.001 0.000 0.210 70 L C 2.495 179.038 176.870 -0.544 0.000 1.073 70 L CA 2.370 56.955 54.840 -0.424 0.000 0.748 70 L CB -1.248 40.675 42.059 -0.226 0.000 0.891 70 L HN 0.456 nan 8.230 nan 0.000 0.431 71 E N -1.680 117.935 120.200 -0.974 0.000 2.204 71 E HA -0.179 4.172 4.350 0.001 0.000 0.194 71 E C 1.483 177.714 176.600 -0.614 0.000 0.989 71 E CA 1.509 57.154 56.400 -1.259 0.000 0.824 71 E CB 0.101 28.828 29.700 -1.622 0.000 0.756 71 E HN 0.658 nan 8.360 nan 0.000 0.477 72 T N -2.825 111.445 114.554 -0.473 0.000 2.985 72 T HA 0.117 4.467 4.350 0.001 0.000 0.254 72 T C 1.643 176.200 174.700 -0.237 0.000 1.021 72 T CA 0.274 62.200 62.100 -0.290 0.000 0.957 72 T CB 0.455 69.192 68.868 -0.217 0.000 1.047 72 T HN 0.037 nan 8.240 nan 0.000 0.511 73 V N 1.644 121.330 119.914 -0.380 0.000 2.358 73 V HA -0.197 3.924 4.120 0.001 0.000 0.246 73 V C 2.495 178.539 176.094 -0.083 0.000 1.047 73 V CA 2.039 64.137 62.300 -0.336 0.000 1.035 73 V CB -0.662 30.672 31.823 -0.815 0.000 0.658 73 V HN 0.715 nan 8.190 nan 0.000 0.452 74 H N 0.577 119.556 119.070 -0.151 0.000 2.319 74 H HA -0.215 4.341 4.556 0.001 0.000 0.299 74 H C 2.509 177.851 175.328 0.024 0.000 1.092 74 H CA 2.291 58.310 56.048 -0.048 0.000 1.302 74 H CB -0.020 29.689 29.762 -0.087 0.000 1.373 74 H HN 0.417 nan 8.280 nan 0.000 0.497 75 R N 0.529 120.990 120.500 -0.065 0.000 2.081 75 R HA -0.106 4.234 4.340 0.001 0.000 0.235 75 R C 1.892 178.137 176.300 -0.091 0.000 1.131 75 R CA 1.548 57.590 56.100 -0.096 0.000 0.960 75 R CB 0.036 30.306 30.300 -0.051 0.000 0.856 75 R HN 0.359 nan 8.270 nan 0.000 0.436 76 E N -0.203 119.970 120.200 -0.045 0.000 2.208 76 E HA -0.212 4.139 4.350 0.001 0.000 0.193 76 E C 1.616 178.215 176.600 -0.001 0.000 0.988 76 E CA 0.641 57.027 56.400 -0.023 0.000 0.828 76 E CB -0.280 29.433 29.700 0.022 0.000 0.763 76 E HN 0.555 nan 8.360 nan 0.000 0.478 77 W N 1.846 123.055 121.300 -0.151 0.000 2.494 77 W HA -0.130 4.530 4.660 0.001 0.000 0.286 77 W C 2.151 178.557 176.519 -0.188 0.000 1.218 77 W CA 2.182 59.465 57.345 -0.104 0.000 1.313 77 W CB 0.163 29.601 29.460 -0.037 0.000 1.105 77 W HN 0.035 nan 8.180 nan 0.000 0.561 78 K N 0.692 121.041 120.400 -0.085 0.000 2.360 78 K HA 0.018 4.339 4.320 0.001 0.000 0.201 78 K C 1.854 178.336 176.600 -0.197 0.000 1.046 78 K CA 1.616 57.806 56.287 -0.161 0.000 0.945 78 K CB -1.114 31.255 32.500 -0.220 0.000 0.750 78 K HN 0.271 nan 8.250 nan 0.000 0.464 79 A N 0.269 122.958 122.820 -0.219 0.000 2.066 79 A HA 0.223 4.544 4.320 0.001 0.000 0.218 79 A C 1.374 178.730 177.584 -0.379 0.000 1.157 79 A CA 0.579 52.469 52.037 -0.244 0.000 0.670 79 A CB -0.231 18.652 19.000 -0.196 0.000 0.804 79 A HN 0.499 nan 8.150 nan 0.000 0.453 80 M N -0.160 119.090 119.600 -0.583 0.000 2.202 80 M HA 0.283 4.764 4.480 0.001 0.000 0.316 80 M C -2.349 173.481 176.300 -0.784 0.000 1.138 80 M CA -2.757 51.960 55.300 -0.973 0.000 1.151 80 M CB -1.033 30.508 32.600 -1.766 0.000 1.422 80 M HN -0.143 nan 8.290 nan 0.000 0.471 81 P HA 0.094 nan 4.420 nan 0.000 0.266 81 P C 0.709 177.878 177.300 -0.219 0.000 1.193 81 P CA 0.467 63.325 63.100 -0.402 0.000 0.770 81 P CB 0.077 31.610 31.700 -0.278 0.000 0.836 82 E N 1.328 121.477 120.200 -0.086 0.000 2.401 82 E HA -0.242 4.109 4.350 0.001 0.000 0.199 82 E C 1.485 178.141 176.600 0.093 0.000 1.023 82 E CA 1.583 57.986 56.400 0.004 0.000 0.859 82 E CB -1.126 28.579 29.700 0.007 0.000 0.780 82 E HN 0.532 nan 8.360 nan 0.000 0.523 83 D N -1.300 119.177 120.400 0.129 0.000 2.264 83 D HA -0.080 4.561 4.640 0.001 0.000 0.208 83 D C 1.166 177.639 176.300 0.289 0.000 0.966 83 D CA 0.602 54.716 54.000 0.190 0.000 0.864 83 D CB -0.251 40.664 40.800 0.192 0.000 0.933 83 D HN 0.650 nan 8.370 nan 0.000 0.499 84 W N 0.932 122.207 121.300 -0.042 0.000 2.584 84 W HA 0.314 4.975 4.660 0.001 0.000 0.264 84 W C 1.516 178.211 176.519 0.293 0.000 1.264 84 W CA 1.037 58.382 57.345 -0.001 0.000 1.306 84 W CB -0.545 28.652 29.460 -0.437 0.000 1.110 84 W HN 0.090 nan 8.180 nan 0.000 0.606 85 G N 0.444 109.498 108.800 0.422 0.000 2.728 85 G HA2 -0.341 3.620 3.960 0.001 0.000 0.294 85 G HA3 -0.341 3.620 3.960 0.001 0.000 0.294 85 G C 0.017 175.191 174.900 0.457 0.000 1.342 85 G CA 0.013 45.335 45.100 0.370 0.000 0.866 85 G HN 0.167 nan 8.290 nan 0.000 0.534 86 D N -0.036 120.542 120.400 0.296 0.000 2.354 86 D HA 0.225 4.866 4.640 0.001 0.000 0.209 86 D C 0.709 177.150 176.300 0.235 0.000 1.015 86 D CA 1.050 55.212 54.000 0.271 0.000 0.867 86 D CB 0.164 41.076 40.800 0.187 0.000 0.933 86 D HN 0.526 nan 8.370 nan 0.000 0.520 87 E N 0.243 120.478 120.200 0.058 0.000 2.199 87 E HA 0.570 4.920 4.350 0.001 0.000 0.265 87 E C -0.958 175.213 176.600 -0.716 0.000 0.882 87 E CA -0.937 55.357 56.400 -0.176 0.000 0.759 87 E CB 1.974 31.592 29.700 -0.136 0.000 1.148 87 E HN 0.135 nan 8.360 nan 0.000 0.412 88 A N 4.482 126.758 122.820 -0.907 0.000 2.450 88 A HA 0.481 4.802 4.320 0.001 0.000 0.255 88 A C -0.268 176.880 177.584 -0.726 0.000 1.096 88 A CA 0.380 51.567 52.037 -1.415 0.000 0.778 88 A CB 0.033 18.641 19.000 -0.652 0.000 1.031 88 A HN 0.679 nan 8.150 nan 0.000 0.494 89 M N 1.539 120.677 119.600 -0.771 0.000 2.520 89 M HA 0.273 4.754 4.480 0.001 0.000 0.280 89 M C -0.239 176.022 176.300 -0.064 0.000 1.232 89 M CA -0.300 54.854 55.300 -0.243 0.000 0.892 89 M CB 2.533 35.036 32.600 -0.161 0.000 1.728 89 M HN 0.652 nan 8.290 nan 0.000 0.475 90 S N 1.251 117.001 115.700 0.083 0.000 2.537 90 S HA 0.378 4.849 4.470 0.001 0.000 0.275 90 S C 0.201 174.939 174.600 0.229 0.000 1.272 90 S CA -0.536 57.772 58.200 0.180 0.000 1.050 90 S CB 0.359 63.691 63.200 0.220 0.000 0.961 90 S HN 0.852 nan 8.310 nan 0.000 0.496 91 N N 4.224 122.981 118.700 0.095 0.000 2.200 91 N HA 0.159 4.900 4.740 0.001 0.000 0.224 91 N C -0.831 174.327 175.510 -0.587 0.000 1.179 91 N CA -0.164 52.820 53.050 -0.110 0.000 0.877 91 N CB 0.275 38.650 38.487 -0.186 0.000 1.072 91 N HN 0.431 nan 8.380 nan 0.000 0.519 92 I N 1.303 121.664 120.570 -0.349 0.000 2.468 92 I HA 0.282 4.453 4.170 0.001 0.000 0.284 92 I C -0.885 175.174 176.117 -0.096 0.000 1.038 92 I CA -0.693 60.372 61.300 -0.391 0.000 1.083 92 I CB 1.194 39.088 38.000 -0.177 0.000 1.223 92 I HN -0.150 nan 8.210 nan 0.000 0.443 93 F N 6.683 126.618 119.950 -0.026 0.000 2.894 93 F HA 0.388 4.915 4.527 0.001 0.000 0.310 93 F C 0.086 175.864 175.800 -0.037 0.000 1.204 93 F CA -0.785 57.199 58.000 -0.026 0.000 1.290 93 F CB -0.141 38.851 39.000 -0.013 0.000 1.317 93 F HN -0.022 nan 8.300 nan 0.000 0.545 94 V N 0.381 120.351 119.914 0.093 0.000 2.447 94 V HA 0.521 4.642 4.120 0.001 0.000 0.292 94 V C 0.690 176.770 176.094 -0.023 0.000 1.021 94 V CA -0.582 61.731 62.300 0.022 0.000 0.850 94 V CB 1.180 32.998 31.823 -0.007 0.000 1.005 94 V HN 0.376 nan 8.190 nan 0.000 0.426 95 R N 2.718 123.193 120.500 -0.043 0.000 2.140 95 R HA 0.656 4.997 4.340 0.001 0.000 0.213 95 R C 0.692 176.939 176.300 -0.087 0.000 1.059 95 R CA 1.546 57.590 56.100 -0.092 0.000 1.000 95 R CB -0.204 30.038 30.300 -0.097 0.000 0.910 95 R HN 1.111 nan 8.270 nan 0.000 0.455 96 E N 1.103 121.268 120.200 -0.058 0.000 2.354 96 E HA 0.562 4.912 4.350 0.001 0.000 0.283 96 E C -2.954 173.625 176.600 -0.036 0.000 0.938 96 E CA -1.303 55.066 56.400 -0.052 0.000 0.777 96 E CB 0.943 30.612 29.700 -0.052 0.000 1.222 96 E HN 0.371 nan 8.360 nan 0.000 0.423 97 P HA 0.542 nan 4.420 nan 0.000 0.271 97 P C -0.948 176.328 177.300 -0.040 0.000 1.218 97 P CA -0.505 62.573 63.100 -0.036 0.000 0.780 97 P CB 0.649 32.333 31.700 -0.027 0.000 0.901 98 N N 0.286 118.958 118.700 -0.047 0.000 2.616 98 N HA 0.284 5.025 4.740 0.001 0.000 0.281 98 N C -0.053 175.430 175.510 -0.045 0.000 1.145 98 N CA -0.398 52.622 53.050 -0.049 0.000 0.919 98 N CB 1.466 39.910 38.487 -0.073 0.000 1.509 98 N HN 0.298 nan 8.380 nan 0.000 0.537 99 A N 3.087 125.890 122.820 -0.027 0.000 2.239 99 A HA 0.173 4.494 4.320 0.001 0.000 0.209 99 A C 1.112 178.690 177.584 -0.010 0.000 1.171 99 A CA 0.250 52.277 52.037 -0.018 0.000 0.768 99 A CB -0.628 18.367 19.000 -0.008 0.000 0.790 99 A HN 0.844 nan 8.150 nan 0.000 0.478 100 L N -1.636 119.581 121.223 -0.011 0.000 3.737 100 L HA -0.238 4.102 4.340 0.001 0.000 0.418 100 L C 0.010 176.907 176.870 0.044 0.000 1.216 100 L CA 0.344 55.191 54.840 0.011 0.000 0.915 100 L CB -1.509 40.546 42.059 -0.006 0.000 1.834 100 L HN 0.450 nan 8.230 nan 0.000 0.943 101 R N 0.771 121.294 120.500 0.039 0.000 2.215 101 R HA 0.608 4.949 4.340 0.001 0.000 0.336 101 R C 0.719 177.056 176.300 0.060 0.000 0.996 101 R CA 0.254 56.381 56.100 0.045 0.000 0.847 101 R CB 1.541 31.858 30.300 0.027 0.000 1.127 101 R HN 0.304 nan 8.270 nan 0.000 0.465 102 G N 0.444 109.289 108.800 0.076 0.000 2.675 102 G HA2 -0.229 3.732 3.960 0.001 0.000 0.686 102 G HA3 -0.229 3.732 3.960 0.001 0.000 0.686 102 G C 0.242 175.235 174.900 0.155 0.000 1.215 102 G CA -0.435 44.719 45.100 0.090 0.000 0.777 102 G HN 0.440 nan 8.290 nan 0.000 0.638 103 V N 1.578 121.601 119.914 0.180 0.000 2.490 103 V HA -0.093 4.028 4.120 0.001 0.000 0.250 103 V C 2.784 179.124 176.094 0.411 0.000 1.061 103 V CA 2.909 65.393 62.300 0.306 0.000 1.064 103 V CB -0.339 31.660 31.823 0.293 0.000 0.670 103 V HN 1.022 nan 8.190 nan 0.000 0.461 104 L N 0.786 122.224 121.223 0.358 0.000 2.046 104 L HA -0.010 4.330 4.340 0.001 0.000 0.208 104 L C 2.512 179.511 176.870 0.215 0.000 1.077 104 L CA 2.577 57.615 54.840 0.331 0.000 0.747 104 L CB -1.153 41.051 42.059 0.241 0.000 0.896 104 L HN 0.331 nan 8.230 nan 0.000 0.432 105 A N -1.628 121.284 122.820 0.154 0.000 1.929 105 A HA -0.158 4.162 4.320 0.001 0.000 0.216 105 A C 2.091 179.719 177.584 0.072 0.000 1.176 105 A CA 1.099 53.185 52.037 0.082 0.000 0.628 105 A CB -0.383 18.649 19.000 0.052 0.000 0.816 105 A HN 0.562 nan 8.150 nan 0.000 0.444 106 Q N -0.297 119.599 119.800 0.160 0.000 2.084 106 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 106 Q C 2.410 178.446 176.000 0.060 0.000 0.978 106 Q CA 1.567 57.471 55.803 0.167 0.000 0.844 106 Q CB -0.643 28.346 28.738 0.418 0.000 0.898 106 Q HN 0.658 nan 8.270 nan 0.000 0.426 107 A N 1.282 124.269 122.820 0.278 0.000 1.933 107 A HA -0.067 4.254 4.320 0.001 0.000 0.218 107 A C 2.377 180.013 177.584 0.086 0.000 1.175 107 A CA 1.747 53.940 52.037 0.261 0.000 0.628 107 A CB -0.637 18.598 19.000 0.392 0.000 0.814 107 A HN 0.367 nan 8.150 nan 0.000 0.444 108 A N -0.163 122.697 122.820 0.065 0.000 1.940 108 A HA -0.180 4.141 4.320 0.001 0.000 0.219 108 A C 2.188 179.732 177.584 -0.067 0.000 1.176 108 A CA 2.203 54.259 52.037 0.031 0.000 0.631 108 A CB -0.395 18.614 19.000 0.016 0.000 0.814 108 A HN 0.507 nan 8.150 nan 0.000 0.446 109 R N -1.239 119.137 120.500 -0.205 0.000 2.075 109 R HA -0.045 4.296 4.340 0.001 0.000 0.226 109 R C 1.592 177.605 176.300 -0.478 0.000 1.114 109 R CA 1.801 57.658 56.100 -0.405 0.000 0.972 109 R CB -0.369 29.530 30.300 -0.669 0.000 0.869 109 R HN 0.606 nan 8.270 nan 0.000 0.437 110 H N -0.977 117.913 119.070 -0.300 0.000 2.652 110 H HA 0.304 4.860 4.556 0.001 0.000 0.274 110 H C -0.354 174.897 175.328 -0.128 0.000 1.021 110 H CA 0.081 55.910 56.048 -0.365 0.000 1.187 110 H CB 0.547 29.748 29.762 -0.935 0.000 1.505 110 H HN 0.081 nan 8.280 nan 0.000 0.530 111 L N 0.830 122.084 121.223 0.052 0.000 2.318 111 L HA 0.438 4.779 4.340 0.001 0.000 0.277 111 L C 0.876 177.770 176.870 0.039 0.000 1.008 111 L CA -0.589 54.322 54.840 0.118 0.000 0.846 111 L CB 1.825 43.996 42.059 0.187 0.000 1.220 111 L HN -0.040 nan 8.230 nan 0.000 0.423 112 A N 2.198 125.016 122.820 -0.004 0.000 2.251 112 A HA 0.203 4.524 4.320 0.001 0.000 0.209 112 A C 0.116 177.659 177.584 -0.069 0.000 1.187 112 A CA 0.618 52.626 52.037 -0.049 0.000 0.823 112 A CB -0.457 18.498 19.000 -0.074 0.000 0.846 112 A HN 0.841 nan 8.150 nan 0.000 0.486 113 D N -5.230 115.140 120.400 -0.050 0.000 2.738 113 D HA 0.367 5.008 4.640 0.001 0.000 0.308 113 D C 0.561 176.844 176.300 -0.027 0.000 1.311 113 D CA 0.053 54.008 54.000 -0.076 0.000 0.799 113 D CB 0.246 41.029 40.800 -0.028 0.000 1.332 113 D HN -0.097 nan 8.370 nan 0.000 0.441 114 G N -1.128 107.675 108.800 0.005 0.000 3.124 114 G HA2 0.156 4.117 3.960 0.001 0.000 0.212 114 G HA3 0.156 4.117 3.960 0.001 0.000 0.212 114 G C 0.265 175.229 174.900 0.107 0.000 1.181 114 G CA -0.098 45.070 45.100 0.113 0.000 0.803 114 G HN 0.265 nan 8.290 nan 0.000 0.529 115 S N -0.257 115.470 115.700 0.045 0.000 2.601 115 S HA 0.109 4.580 4.470 0.001 0.000 0.244 115 S C 0.732 175.438 174.600 0.176 0.000 1.001 115 S CA -0.292 58.006 58.200 0.163 0.000 0.984 115 S CB -0.063 63.023 63.200 -0.190 0.000 0.842 115 S HN 0.640 nan 8.310 nan 0.000 0.474 116 C N 1.458 120.799 119.300 0.068 0.000 3.290 116 C HA 0.451 4.912 4.460 0.001 0.000 0.206 116 C C -2.746 172.379 174.990 0.225 0.000 1.639 116 C CA -2.779 56.291 59.018 0.086 0.000 1.408 116 C CB -0.711 26.997 27.740 -0.052 0.000 2.197 116 C HN 0.161 nan 8.230 nan 0.000 0.508 117 P HA 0.219 nan 4.420 nan 0.000 0.271 117 P C -0.349 177.024 177.300 0.121 0.000 1.216 117 P CA 0.721 63.812 63.100 -0.015 0.000 0.776 117 P CB 1.524 33.063 31.700 -0.268 0.000 0.881 118 V N 3.580 123.498 119.914 0.007 0.000 2.311 118 V HA 0.489 4.609 4.120 0.001 0.000 0.275 118 V C 1.082 177.131 176.094 -0.075 0.000 1.022 118 V CA -0.118 62.165 62.300 -0.029 0.000 0.830 118 V CB 0.822 32.621 31.823 -0.040 0.000 1.012 118 V HN 0.806 nan 8.190 nan 0.000 0.452 119 G N 2.434 111.158 108.800 -0.127 0.000 2.671 119 G HA2 0.349 4.309 3.960 0.001 0.000 0.275 119 G HA3 0.349 4.309 3.960 0.001 0.000 0.275 119 G C 0.630 175.137 174.900 -0.654 0.000 1.368 119 G CA -0.086 44.836 45.100 -0.296 0.000 1.044 119 G HN 0.630 nan 8.290 nan 0.000 0.543 120 E N -1.027 118.597 120.200 -0.960 0.000 2.110 120 E HA -0.161 4.190 4.350 0.001 0.000 0.193 120 E C 0.891 177.126 176.600 -0.608 0.000 0.988 120 E CA 0.989 56.731 56.400 -1.096 0.000 0.804 120 E CB -0.041 29.125 29.700 -0.889 0.000 0.745 120 E HN 0.531 nan 8.360 nan 0.000 0.458 121 H N -0.751 118.231 119.070 -0.147 0.000 2.528 121 H HA 0.180 4.737 4.556 0.001 0.000 0.282 121 H C 1.185 176.511 175.328 -0.002 0.000 1.097 121 H CA 0.307 56.341 56.048 -0.023 0.000 1.121 121 H CB 0.785 30.569 29.762 0.037 0.000 1.590 121 H HN 0.105 nan 8.280 nan 0.000 0.553 122 T N 0.694 115.267 114.554 0.032 0.000 2.777 122 T HA -0.170 4.181 4.350 0.001 0.000 0.266 122 T C 1.831 176.422 174.700 -0.182 0.000 1.040 122 T CA 1.008 63.034 62.100 -0.124 0.000 1.141 122 T CB -0.061 68.637 68.868 -0.282 0.000 0.868 122 T HN 0.604 nan 8.240 nan 0.000 0.444 123 W N 2.984 124.157 121.300 -0.211 0.000 2.354 123 W HA -0.167 4.493 4.660 0.001 0.000 0.315 123 W C 2.387 178.863 176.519 -0.071 0.000 1.206 123 W CA 1.318 58.562 57.345 -0.168 0.000 1.290 123 W CB -0.466 28.897 29.460 -0.161 0.000 1.152 123 W HN 0.149 nan 8.180 nan 0.000 0.489 124 R N 1.026 121.409 120.500 -0.195 0.000 2.094 124 R HA -0.209 4.131 4.340 0.001 0.000 0.239 124 R C 2.495 178.741 176.300 -0.090 0.000 1.137 124 R CA 2.687 58.678 56.100 -0.182 0.000 0.943 124 R CB -0.933 29.415 30.300 0.080 0.000 0.850 124 R HN 0.149 nan 8.270 nan 0.000 0.433 125 A N 0.487 123.282 122.820 -0.042 0.000 1.902 125 A HA -0.084 4.237 4.320 0.001 0.000 0.217 125 A C 2.373 179.903 177.584 -0.091 0.000 1.181 125 A CA 1.725 53.753 52.037 -0.014 0.000 0.623 125 A CB -0.798 18.223 19.000 0.035 0.000 0.818 125 A HN 0.595 nan 8.150 nan 0.000 0.443 126 A N -1.691 120.998 122.820 -0.218 0.000 1.930 126 A HA -0.062 4.258 4.320 0.001 0.000 0.217 126 A C 2.104 179.507 177.584 -0.303 0.000 1.175 126 A CA 1.523 53.435 52.037 -0.207 0.000 0.627 126 A CB -0.791 18.100 19.000 -0.182 0.000 0.815 126 A HN 0.696 nan 8.150 nan 0.000 0.443 127 Y N -1.106 118.776 120.300 -0.697 0.000 2.097 127 Y HA -0.288 4.263 4.550 0.001 0.000 0.282 127 Y C 2.118 177.654 175.900 -0.607 0.000 1.152 127 Y CA 2.210 59.784 58.100 -0.877 0.000 1.136 127 Y CB -0.396 37.286 38.460 -1.298 0.000 0.975 127 Y HN 0.457 nan 8.280 nan 0.000 0.498 128 W N -0.865 120.307 121.300 -0.213 0.000 2.518 128 W HA -0.073 4.588 4.660 0.001 0.000 0.273 128 W C 2.989 179.378 176.519 -0.217 0.000 1.247 128 W CA 1.055 58.248 57.345 -0.253 0.000 1.288 128 W CB -0.519 28.690 29.460 -0.420 0.000 1.107 128 W HN 0.056 nan 8.180 nan 0.000 0.586 129 S N 0.510 116.220 115.700 0.017 0.000 2.382 129 S HA -0.190 4.281 4.470 0.001 0.000 0.228 129 S C 1.998 176.576 174.600 -0.035 0.000 1.027 129 S CA 1.645 59.851 58.200 0.010 0.000 0.991 129 S CB -0.446 62.769 63.200 0.025 0.000 0.823 129 S HN 0.150 nan 8.310 nan 0.000 0.469 130 A N 1.253 123.989 122.820 -0.139 0.000 1.898 130 A HA -0.078 4.243 4.320 0.001 0.000 0.216 130 A C 2.222 179.689 177.584 -0.195 0.000 1.181 130 A CA 1.432 53.362 52.037 -0.179 0.000 0.620 130 A CB -0.714 18.122 19.000 -0.273 0.000 0.819 130 A HN 0.570 nan 8.150 nan 0.000 0.442 131 Q N 0.310 119.970 119.800 -0.234 0.000 2.135 131 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 131 Q C 2.368 178.383 176.000 0.025 0.000 0.981 131 Q CA 1.746 57.502 55.803 -0.078 0.000 0.856 131 Q CB -0.768 27.987 28.738 0.028 0.000 0.902 131 Q HN 0.643 nan 8.270 nan 0.000 0.425 132 S N 1.027 116.763 115.700 0.060 0.000 2.368 132 S HA -0.108 4.362 4.470 0.001 0.000 0.225 132 S C 2.021 176.599 174.600 -0.036 0.000 1.030 132 S CA 1.005 59.245 58.200 0.067 0.000 0.999 132 S CB -0.235 63.041 63.200 0.126 0.000 0.844 132 S HN 0.537 nan 8.310 nan 0.000 0.459 133 A N 1.345 124.132 122.820 -0.054 0.000 1.908 133 A HA -0.040 4.280 4.320 0.001 0.000 0.218 133 A C 2.107 179.581 177.584 -0.182 0.000 1.181 133 A CA 1.237 53.229 52.037 -0.076 0.000 0.627 133 A CB -0.698 18.271 19.000 -0.051 0.000 0.818 133 A HN 0.458 nan 8.150 nan 0.000 0.445 134 L N -1.039 120.008 121.223 -0.294 0.000 2.109 134 L HA -0.123 4.218 4.340 0.001 0.000 0.207 134 L C 3.055 179.422 176.870 -0.839 0.000 1.086 134 L CA 0.853 55.359 54.840 -0.556 0.000 0.760 134 L CB -0.429 41.226 42.059 -0.675 0.000 0.910 134 L HN 0.433 nan 8.230 nan 0.000 0.437 135 A N 0.025 122.443 122.820 -0.670 0.000 1.898 135 A HA -0.143 4.178 4.320 0.001 0.000 0.216 135 A C 2.520 179.693 177.584 -0.686 0.000 1.181 135 A CA 1.630 53.253 52.037 -0.690 0.000 0.620 135 A CB -0.683 17.817 19.000 -0.835 0.000 0.819 135 A HN 0.375 nan 8.150 nan 0.000 0.442 136 A N -0.187 122.372 122.820 -0.435 0.000 1.933 136 A HA 0.185 4.505 4.320 0.001 0.000 0.218 136 A C 2.475 180.045 177.584 -0.023 0.000 1.175 136 A CA 2.009 54.038 52.037 -0.014 0.000 0.628 136 A CB -0.917 18.174 19.000 0.151 0.000 0.814 136 A HN 1.006 nan 8.150 nan 0.000 0.444 137 A N -0.126 122.626 122.820 -0.115 0.000 1.898 137 A HA 0.210 4.531 4.320 0.001 0.000 0.216 137 A C 2.505 180.045 177.584 -0.074 0.000 1.181 137 A CA 1.912 53.903 52.037 -0.076 0.000 0.620 137 A CB -1.019 17.918 19.000 -0.106 0.000 0.819 137 A HN 1.027 nan 8.150 nan 0.000 0.442 138 A N 0.089 122.803 122.820 -0.177 0.000 1.883 138 A HA 0.075 4.396 4.320 0.001 0.000 0.217 138 A C 2.527 180.124 177.584 0.023 0.000 1.186 138 A CA 2.382 54.366 52.037 -0.090 0.000 0.624 138 A CB -1.116 17.811 19.000 -0.122 0.000 0.822 138 A HN 1.095 nan 8.150 nan 0.000 0.444 139 A N -0.782 122.065 122.820 0.044 0.000 1.902 139 A HA -0.011 4.310 4.320 0.001 0.000 0.217 139 A C 2.257 179.908 177.584 0.111 0.000 1.181 139 A CA 1.878 53.990 52.037 0.126 0.000 0.623 139 A CB -0.941 18.198 19.000 0.232 0.000 0.818 139 A HN 0.415 nan 8.150 nan 0.000 0.443 140 V N -0.207 119.768 119.914 0.102 0.000 2.358 140 V HA -0.220 3.900 4.120 0.001 0.000 0.246 140 V C 2.609 178.783 176.094 0.133 0.000 1.047 140 V CA 2.123 64.491 62.300 0.113 0.000 1.035 140 V CB -0.770 31.116 31.823 0.105 0.000 0.658 140 V HN 0.613 nan 8.190 nan 0.000 0.452 141 R N 0.003 120.570 120.500 0.112 0.000 2.117 141 R HA -0.200 4.141 4.340 0.001 0.000 0.243 141 R C 1.600 177.943 176.300 0.073 0.000 1.143 141 R CA 1.934 58.099 56.100 0.108 0.000 0.968 141 R CB -0.178 30.155 30.300 0.055 0.000 0.863 141 R HN 0.497 nan 8.270 nan 0.000 0.444 142 D N -2.266 118.178 120.400 0.073 0.000 2.339 142 D HA 0.123 4.763 4.640 0.001 0.000 0.217 142 D C 0.911 177.250 176.300 0.065 0.000 1.050 142 D CA 1.023 55.060 54.000 0.062 0.000 0.856 142 D CB 1.212 42.054 40.800 0.070 0.000 0.922 142 D HN 0.533 nan 8.370 nan 0.000 0.518 143 G N -0.243 108.606 108.800 0.081 0.000 2.738 143 G HA2 -0.035 3.926 3.960 0.001 0.000 0.195 143 G HA3 -0.035 3.926 3.960 0.001 0.000 0.195 143 G C 0.503 175.451 174.900 0.080 0.000 1.001 143 G CA -0.028 45.118 45.100 0.076 0.000 0.759 143 G HN 0.453 nan 8.290 nan 0.000 0.494 144 A N 1.433 124.306 122.820 0.088 0.000 2.498 144 A HA 0.608 4.928 4.320 0.001 0.000 0.239 144 A C -0.109 177.531 177.584 0.092 0.000 1.068 144 A CA 0.077 52.166 52.037 0.086 0.000 0.766 144 A CB 0.545 19.603 19.000 0.097 0.000 1.003 144 A HN 0.130 nan 8.150 nan 0.000 0.497 145 P HA 0.182 nan 4.420 nan 0.000 0.227 145 P C 0.192 177.574 177.300 0.136 0.000 1.161 145 P CA 1.574 64.730 63.100 0.093 0.000 0.788 145 P CB 0.242 31.985 31.700 0.072 0.000 0.822 146 A N -1.155 121.750 122.820 0.141 0.000 2.612 146 A HA 0.751 5.071 4.320 0.001 0.000 0.293 146 A C -1.701 175.959 177.584 0.126 0.000 1.075 146 A CA -0.138 52.006 52.037 0.179 0.000 0.680 146 A CB 1.380 20.565 19.000 0.308 0.000 1.279 146 A HN 0.174 nan 8.150 nan 0.000 0.411 147 A N -0.100 122.808 122.820 0.146 0.000 2.604 147 A HA 0.668 4.988 4.320 0.001 0.000 0.295 147 A C -2.134 175.600 177.584 0.249 0.000 1.067 147 A CA -0.399 51.736 52.037 0.163 0.000 0.683 147 A CB 1.152 20.288 19.000 0.227 0.000 1.281 147 A HN 1.931 nan 8.150 nan 0.000 0.407 148 Y N 1.670 122.029 120.300 0.099 0.000 2.345 148 Y HA 0.635 5.185 4.550 0.001 0.000 0.331 148 Y C 0.032 176.047 175.900 0.192 0.000 0.959 148 Y CA -1.366 56.825 58.100 0.152 0.000 1.204 148 Y CB 1.208 39.754 38.460 0.144 0.000 1.135 148 Y HN 1.014 nan 8.280 nan 0.000 0.477 149 A N 7.590 130.481 122.820 0.117 0.000 2.343 149 A HA 0.341 4.662 4.320 0.001 0.000 0.305 149 A C -0.477 176.948 177.584 -0.265 0.000 1.308 149 A CA -0.590 51.442 52.037 -0.008 0.000 0.949 149 A CB -0.318 18.714 19.000 0.052 0.000 1.148 149 A HN 0.921 nan 8.150 nan 0.000 0.545 150 L N 4.298 125.308 121.223 -0.354 0.000 2.391 150 L HA 0.155 4.496 4.340 0.001 0.000 0.249 150 L C -0.407 176.483 176.870 0.033 0.000 1.308 150 L CA -0.444 54.181 54.840 -0.358 0.000 1.209 150 L CB -0.742 41.124 42.059 -0.321 0.000 1.401 150 L HN 0.716 nan 8.230 nan 0.000 0.416 151 C N 2.723 122.040 119.300 0.028 0.000 2.644 151 C HA 0.473 4.934 4.460 0.001 0.000 0.417 151 C C 0.581 175.654 174.990 0.139 0.000 1.304 151 C CA -0.540 58.533 59.018 0.091 0.000 2.035 151 C CB 0.351 28.130 27.740 0.066 0.000 2.673 151 C HN 0.671 nan 8.230 nan 0.000 0.602 152 R N 3.398 123.997 120.500 0.165 0.000 3.262 152 R HA 0.208 4.549 4.340 0.001 0.000 0.270 152 R C -3.180 173.222 176.300 0.171 0.000 1.147 152 R CA -0.708 55.510 56.100 0.197 0.000 1.189 152 R CB 1.740 32.186 30.300 0.243 0.000 1.271 152 R HN 0.434 nan 8.270 nan 0.000 0.447 153 P HA 0.194 nan 4.420 nan 0.000 0.272 153 P C -2.473 174.952 177.300 0.208 0.000 1.230 153 P CA -1.010 62.222 63.100 0.221 0.000 0.788 153 P CB 0.214 32.044 31.700 0.217 0.000 0.949 154 P HA 0.068 nan 4.420 nan 0.000 0.275 154 P C 0.500 177.918 177.300 0.197 0.000 1.270 154 P CA 0.225 63.445 63.100 0.200 0.000 0.791 154 P CB 0.391 32.238 31.700 0.246 0.000 1.089 155 G N -1.626 107.276 108.800 0.171 0.000 2.599 155 G HA2 -0.030 3.931 3.960 0.001 0.000 0.196 155 G HA3 -0.030 3.931 3.960 0.001 0.000 0.196 155 G C 1.088 176.085 174.900 0.163 0.000 1.148 155 G CA 0.307 45.505 45.100 0.162 0.000 0.809 155 G HN 0.730 nan 8.290 nan 0.000 0.764 156 H N -1.448 117.570 119.070 -0.086 0.000 2.545 156 H HA 0.146 4.703 4.556 0.001 0.000 0.282 156 H C 1.716 176.877 175.328 -0.278 0.000 1.020 156 H CA 0.818 56.753 56.048 -0.189 0.000 1.243 156 H CB -0.084 29.553 29.762 -0.208 0.000 1.377 156 H HN 0.301 nan 8.280 nan 0.000 0.581 157 H N 0.846 119.846 119.070 -0.117 0.000 2.551 157 H HA 0.345 4.902 4.556 0.001 0.000 0.266 157 H C 0.783 176.059 175.328 -0.087 0.000 0.964 157 H CA 0.444 56.387 56.048 -0.175 0.000 1.180 157 H CB 0.114 29.814 29.762 -0.103 0.000 1.408 157 H HN 0.494 nan 8.280 nan 0.000 0.563 158 A N 2.397 125.261 122.820 0.073 0.000 2.444 158 A HA 0.211 4.531 4.320 0.001 0.000 0.273 158 A C 0.618 178.247 177.584 0.075 0.000 1.136 158 A CA -0.183 51.912 52.037 0.097 0.000 0.799 158 A CB 0.011 19.131 19.000 0.200 0.000 1.081 158 A HN 0.282 nan 8.150 nan 0.000 0.509 159 R N 1.828 122.319 120.500 -0.015 0.000 2.580 159 R HA 0.290 4.631 4.340 0.001 0.000 0.267 159 R C 1.241 177.527 176.300 -0.023 0.000 1.125 159 R CA -0.700 55.356 56.100 -0.073 0.000 1.188 159 R CB 0.320 30.546 30.300 -0.125 0.000 1.155 159 R HN 0.440 nan 8.270 nan 0.000 0.586 160 V N 0.439 120.303 119.914 -0.084 0.000 2.324 160 V HA -0.259 3.862 4.120 0.001 0.000 0.250 160 V C 1.134 177.279 176.094 0.085 0.000 1.060 160 V CA 2.248 64.536 62.300 -0.021 0.000 1.042 160 V CB -0.464 31.317 31.823 -0.070 0.000 0.650 160 V HN 0.776 nan 8.190 nan 0.000 0.450 161 D N -1.427 118.900 120.400 -0.123 0.000 2.503 161 D HA 0.473 5.114 4.640 0.001 0.000 0.218 161 D C -0.015 175.956 176.300 -0.548 0.000 1.183 161 D CA 0.738 54.639 54.000 -0.166 0.000 0.827 161 D CB 0.645 41.433 40.800 -0.019 0.000 1.034 161 D HN 0.459 nan 8.370 nan 0.000 0.510 162 A N -0.087 122.219 122.820 -0.856 0.000 2.566 162 A HA 0.742 5.062 4.320 0.001 0.000 0.297 162 A C -0.576 176.770 177.584 -0.395 0.000 1.059 162 A CA -0.371 51.301 52.037 -0.608 0.000 0.691 162 A CB 1.147 20.008 19.000 -0.233 0.000 1.282 162 A HN 0.126 nan 8.150 nan 0.000 0.401 163 A N 0.467 123.269 122.820 -0.030 0.000 2.313 163 A HA 0.869 5.189 4.320 0.001 0.000 0.261 163 A C 0.656 178.227 177.584 -0.022 0.000 1.090 163 A CA 0.348 52.440 52.037 0.092 0.000 0.807 163 A CB 0.515 19.671 19.000 0.259 0.000 1.055 163 A HN 2.615 nan 8.150 nan 0.000 0.492 164 G N -2.005 106.743 108.800 -0.087 0.000 2.442 164 G HA2 0.562 4.522 3.960 0.001 0.000 0.296 164 G HA3 0.562 4.522 3.960 0.001 0.000 0.296 164 G C 0.316 175.132 174.900 -0.139 0.000 1.564 164 G CA 0.398 45.453 45.100 -0.076 0.000 0.828 164 G HN 2.268 nan 8.290 nan 0.000 0.571 165 G N 0.102 108.699 108.800 -0.338 0.000 2.366 165 G HA2 0.057 4.018 3.960 0.001 0.000 0.299 165 G HA3 0.057 4.018 3.960 0.001 0.000 0.299 165 G C 0.772 175.362 174.900 -0.516 0.000 1.020 165 G CA 0.911 45.498 45.100 -0.855 0.000 1.026 165 G HN 2.109 nan 8.290 nan 0.000 0.512 166 F N -4.211 115.667 119.950 -0.120 0.000 2.871 166 F HA -0.257 4.270 4.527 0.001 0.000 0.326 166 F C 1.265 177.017 175.800 -0.079 0.000 0.675 166 F CA -0.170 57.852 58.000 0.036 0.000 1.188 166 F CB -2.281 36.810 39.000 0.151 0.000 1.567 166 F HN 0.601 nan 8.300 nan 0.000 0.325 167 C N -0.213 119.007 119.300 -0.133 0.000 2.417 167 C HA 0.674 5.135 4.460 0.001 0.000 0.324 167 C C 1.308 176.043 174.990 -0.425 0.000 1.240 167 C CA -0.431 58.518 59.018 -0.115 0.000 1.632 167 C CB 1.059 28.862 27.740 0.104 0.000 2.241 167 C HN 0.338 nan 8.230 nan 0.000 0.499 168 Y N 0.554 120.950 120.300 0.159 0.000 2.664 168 Y HA 0.457 5.008 4.550 0.001 0.000 0.278 168 Y C 0.495 176.476 175.900 0.135 0.000 1.130 168 Y CA -0.013 58.189 58.100 0.171 0.000 1.260 168 Y CB 0.104 38.619 38.460 0.093 0.000 1.369 168 Y HN 0.385 nan 8.280 nan 0.000 0.499 169 L N 0.988 122.334 121.223 0.205 0.000 2.365 169 L HA 0.375 4.715 4.340 0.001 0.000 0.273 169 L C -0.365 176.645 176.870 0.234 0.000 1.000 169 L CA -0.813 54.089 54.840 0.105 0.000 0.819 169 L CB 1.427 43.490 42.059 0.007 0.000 1.284 169 L HN 0.060 nan 8.230 nan 0.000 0.418 170 N N 2.669 121.644 118.700 0.459 0.000 2.895 170 N HA 0.012 4.753 4.740 0.001 0.000 0.277 170 N C 0.592 176.189 175.510 0.145 0.000 1.185 170 N CA 0.020 53.216 53.050 0.244 0.000 1.106 170 N CB 0.288 38.859 38.487 0.141 0.000 1.422 170 N HN 0.580 nan 8.380 nan 0.000 0.521 171 N N 1.929 120.695 118.700 0.110 0.000 2.061 171 N HA -0.214 4.527 4.740 0.001 0.000 0.193 171 N C 1.518 177.062 175.510 0.057 0.000 1.030 171 N CA 1.542 54.628 53.050 0.061 0.000 0.856 171 N CB -0.320 38.195 38.487 0.046 0.000 1.023 171 N HN 0.536 nan 8.380 nan 0.000 0.424 172 A N 1.185 124.048 122.820 0.072 0.000 1.877 172 A HA 0.027 4.347 4.320 0.001 0.000 0.216 172 A C 2.455 180.109 177.584 0.116 0.000 1.186 172 A CA 2.122 54.206 52.037 0.080 0.000 0.620 172 A CB -0.897 18.155 19.000 0.088 0.000 0.822 172 A HN 0.358 nan 8.150 nan 0.000 0.443 173 A N -0.149 122.759 122.820 0.147 0.000 1.902 173 A HA -0.087 4.234 4.320 0.001 0.000 0.217 173 A C 2.112 179.805 177.584 0.181 0.000 1.181 173 A CA 1.542 53.734 52.037 0.259 0.000 0.623 173 A CB -0.638 18.383 19.000 0.035 0.000 0.818 173 A HN 0.497 nan 8.150 nan 0.000 0.443 174 I N -0.211 120.403 120.570 0.074 0.000 2.208 174 I HA -0.304 3.867 4.170 0.001 0.000 0.245 174 I C 2.944 179.073 176.117 0.021 0.000 1.097 174 I CA 1.123 62.443 61.300 0.034 0.000 1.363 174 I CB -0.273 37.733 38.000 0.010 0.000 1.051 174 I HN 0.364 nan 8.210 nan 0.000 0.413 175 A N 0.597 123.429 122.820 0.019 0.000 1.898 175 A HA -0.129 4.191 4.320 0.001 0.000 0.216 175 A C 2.562 180.164 177.584 0.030 0.000 1.181 175 A CA 1.706 53.742 52.037 -0.001 0.000 0.620 175 A CB -0.909 18.091 19.000 -0.000 0.000 0.819 175 A HN 0.411 nan 8.150 nan 0.000 0.442 176 A N -0.745 122.112 122.820 0.063 0.000 1.873 176 A HA -0.275 4.045 4.320 0.001 0.000 0.218 176 A C 2.176 179.798 177.584 0.062 0.000 1.193 176 A CA 2.364 54.416 52.037 0.025 0.000 0.629 176 A CB -0.672 18.279 19.000 -0.083 0.000 0.826 176 A HN 0.543 nan 8.150 nan 0.000 0.447 177 Q N -0.242 119.650 119.800 0.154 0.000 2.096 177 Q HA -0.079 4.262 4.340 0.001 0.000 0.204 177 Q C 2.050 178.091 176.000 0.068 0.000 0.982 177 Q CA 2.352 58.239 55.803 0.140 0.000 0.850 177 Q CB -0.663 28.167 28.738 0.152 0.000 0.901 177 Q HN 0.580 nan 8.270 nan 0.000 0.422 178 A N -0.041 122.799 122.820 0.033 0.000 1.902 178 A HA -0.140 4.180 4.320 0.001 0.000 0.217 178 A C 2.112 179.711 177.584 0.025 0.000 1.181 178 A CA 1.468 53.505 52.037 0.000 0.000 0.623 178 A CB -0.778 18.183 19.000 -0.065 0.000 0.818 178 A HN 0.459 nan 8.150 nan 0.000 0.443 179 L N -0.907 120.345 121.223 0.048 0.000 2.201 179 L HA -0.131 4.210 4.340 0.001 0.000 0.212 179 L C 2.526 179.475 176.870 0.132 0.000 1.105 179 L CA 0.642 55.547 54.840 0.110 0.000 0.775 179 L CB -0.360 41.765 42.059 0.110 0.000 0.913 179 L HN 0.254 nan 8.230 nan 0.000 0.440 180 R N 0.114 120.667 120.500 0.089 0.000 2.303 180 R HA -0.113 4.227 4.340 0.001 0.000 0.225 180 R C 2.167 178.497 176.300 0.050 0.000 1.114 180 R CA 1.049 57.197 56.100 0.080 0.000 1.007 180 R CB -0.686 29.656 30.300 0.070 0.000 0.861 180 R HN 0.381 nan 8.270 nan 0.000 0.471 181 A N 1.081 123.922 122.820 0.034 0.000 1.902 181 A HA -0.198 4.123 4.320 0.001 0.000 0.217 181 A C 2.491 180.057 177.584 -0.029 0.000 1.181 181 A CA 2.246 54.288 52.037 0.007 0.000 0.623 181 A CB -0.357 18.647 19.000 0.007 0.000 0.818 181 A HN 0.411 nan 8.150 nan 0.000 0.443 182 R N -1.359 119.098 120.500 -0.072 0.000 2.307 182 R HA 0.216 4.557 4.340 0.001 0.000 0.200 182 R C 0.541 176.648 176.300 -0.321 0.000 0.893 182 R CA 0.550 56.517 56.100 -0.221 0.000 1.042 182 R CB -0.313 29.782 30.300 -0.342 0.000 1.059 182 R HN 0.698 nan 8.270 nan 0.000 0.530 183 H N -1.093 117.983 119.070 0.011 0.000 2.489 183 H HA 0.597 5.154 4.556 0.001 0.000 0.343 183 H C 0.594 175.925 175.328 0.005 0.000 1.086 183 H CA -0.121 55.932 56.048 0.009 0.000 1.198 183 H CB 2.206 31.978 29.762 0.017 0.000 1.490 183 H HN 0.231 nan 8.280 nan 0.000 0.504 184 A N 3.795 126.679 122.820 0.107 0.000 1.968 184 A HA 0.006 4.327 4.320 0.001 0.000 0.217 184 A C 0.907 178.515 177.584 0.040 0.000 1.169 184 A CA 0.893 52.957 52.037 0.045 0.000 0.638 184 A CB 0.200 19.205 19.000 0.009 0.000 0.812 184 A HN 0.571 nan 8.150 nan 0.000 0.446 185 R N -1.001 119.526 120.500 0.045 0.000 2.532 185 R HA 0.571 4.912 4.340 0.001 0.000 0.297 185 R C -1.807 174.571 176.300 0.129 0.000 0.984 185 R CA -0.339 55.792 56.100 0.051 0.000 0.884 185 R CB 2.528 32.703 30.300 -0.208 0.000 1.182 185 R HN 0.076 nan 8.270 nan 0.000 0.442 186 V N 1.767 121.794 119.914 0.188 0.000 2.680 186 V HA 0.780 4.901 4.120 0.001 0.000 0.309 186 V C -0.403 175.784 176.094 0.155 0.000 1.052 186 V CA -0.849 61.519 62.300 0.114 0.000 0.908 186 V CB 1.929 33.760 31.823 0.013 0.000 1.001 186 V HN 0.895 nan 8.190 nan 0.000 0.431 187 A N 3.490 126.374 122.820 0.106 0.000 2.350 187 A HA 0.873 5.194 4.320 0.001 0.000 0.324 187 A C -0.970 176.604 177.584 -0.016 0.000 1.118 187 A CA -0.579 51.459 52.037 0.001 0.000 0.783 187 A CB 1.741 20.771 19.000 0.051 0.000 1.236 187 A HN 0.687 nan 8.150 nan 0.000 0.457 188 V N 3.115 123.017 119.914 -0.019 0.000 2.334 188 V HA 0.356 4.476 4.120 0.001 0.000 0.281 188 V C -0.640 175.509 176.094 0.093 0.000 1.016 188 V CA -0.419 61.927 62.300 0.076 0.000 0.832 188 V CB 0.956 32.869 31.823 0.149 0.000 0.999 188 V HN 0.771 nan 8.190 nan 0.000 0.439 189 L N 4.540 125.794 121.223 0.052 0.000 2.275 189 L HA 0.662 5.002 4.340 0.001 0.000 0.288 189 L C -0.451 176.441 176.870 0.036 0.000 1.046 189 L CA 0.314 55.156 54.840 0.004 0.000 0.805 189 L CB 1.356 43.420 42.059 0.009 0.000 1.193 189 L HN 0.639 nan 8.230 nan 0.000 0.426 190 D N 2.494 122.900 120.400 0.011 0.000 2.453 190 D HA 0.252 4.893 4.640 0.001 0.000 0.238 190 D C 0.446 176.790 176.300 0.072 0.000 1.088 190 D CA 0.006 54.057 54.000 0.085 0.000 0.854 190 D CB 1.462 42.409 40.800 0.245 0.000 1.076 190 D HN 0.700 nan 8.370 nan 0.000 0.533 191 T N -0.032 114.553 114.554 0.052 0.000 3.054 191 T HA 0.080 4.431 4.350 0.001 0.000 0.255 191 T C 0.684 175.465 174.700 0.135 0.000 1.035 191 T CA -0.562 61.603 62.100 0.110 0.000 0.941 191 T CB 0.160 69.102 68.868 0.122 0.000 1.026 191 T HN 0.281 nan 8.240 nan 0.000 0.533 192 D N 1.129 121.578 120.400 0.081 0.000 2.419 192 D HA -0.031 4.610 4.640 0.001 0.000 0.236 192 D C 1.175 177.624 176.300 0.249 0.000 1.165 192 D CA -0.112 53.956 54.000 0.112 0.000 0.882 192 D CB 0.965 41.764 40.800 -0.000 0.000 1.201 192 D HN 0.074 nan 8.370 nan 0.000 0.443 193 M N 2.643 122.380 119.600 0.230 0.000 2.202 193 M HA -0.162 4.318 4.480 0.001 0.000 0.262 193 M C 0.011 176.440 176.300 0.214 0.000 1.063 193 M CA 1.662 57.057 55.300 0.158 0.000 1.097 193 M CB -0.209 32.407 32.600 0.026 0.000 1.382 193 M HN 0.360 nan 8.290 nan 0.000 0.413 194 H N -1.197 118.147 119.070 0.456 0.000 2.499 194 H HA 0.266 4.823 4.556 0.001 0.000 0.340 194 H C -0.529 174.997 175.328 0.330 0.000 1.148 194 H CA -0.767 55.519 56.048 0.396 0.000 1.215 194 H CB 0.444 30.441 29.762 0.392 0.000 1.529 194 H HN 0.126 nan 8.280 nan 0.000 0.510 195 H N 1.840 120.932 119.070 0.036 0.000 3.004 195 H HA 0.017 4.574 4.556 0.001 0.000 0.316 195 H C 0.385 175.649 175.328 -0.106 0.000 1.014 195 H CA -0.099 55.745 56.048 -0.339 0.000 1.454 195 H CB 0.510 29.784 29.762 -0.815 0.000 1.472 195 H HN 0.973 nan 8.280 nan 0.000 0.571 196 G N 5.727 114.251 108.800 -0.460 0.000 3.102 196 G HA2 -0.097 3.864 3.960 0.001 0.000 0.264 196 G HA3 -0.097 3.864 3.960 0.001 0.000 0.264 196 G C 1.259 175.738 174.900 -0.702 0.000 0.788 196 G CA -0.377 44.393 45.100 -0.551 0.000 2.029 196 G HN 0.808 nan 8.290 nan 0.000 0.608 197 Q N 1.044 120.457 119.800 -0.645 0.000 2.234 197 Q HA -0.096 4.244 4.340 0.001 0.000 0.206 197 Q C 2.007 177.856 176.000 -0.252 0.000 0.980 197 Q CA 1.809 57.406 55.803 -0.343 0.000 0.869 197 Q CB -0.707 27.984 28.738 -0.078 0.000 0.912 197 Q HN 0.373 nan 8.270 nan 0.000 0.436 198 G N 1.876 110.531 108.800 -0.243 0.000 2.421 198 G HA2 -0.159 3.801 3.960 0.001 0.000 0.216 198 G HA3 -0.159 3.801 3.960 0.001 0.000 0.216 198 G C 1.644 176.385 174.900 -0.265 0.000 1.171 198 G CA 1.079 46.061 45.100 -0.196 0.000 0.775 198 G HN 0.371 nan 8.290 nan 0.000 0.543 199 I N 0.364 120.724 120.570 -0.349 0.000 2.179 199 I HA -0.214 3.957 4.170 0.001 0.000 0.242 199 I C 2.815 178.644 176.117 -0.479 0.000 1.088 199 I CA 1.560 62.611 61.300 -0.415 0.000 1.357 199 I CB -0.478 37.183 38.000 -0.564 0.000 1.051 199 I HN 0.275 nan 8.210 nan 0.000 0.409 200 Q N 1.431 120.868 119.800 -0.606 0.000 2.062 200 Q HA -0.320 4.021 4.340 0.001 0.000 0.209 200 Q C 2.197 178.190 176.000 -0.012 0.000 0.996 200 Q CA 2.394 58.099 55.803 -0.163 0.000 0.859 200 Q CB -0.184 28.616 28.738 0.104 0.000 0.920 200 Q HN 0.513 nan 8.270 nan 0.000 0.415 201 E N -0.016 120.101 120.200 -0.138 0.000 2.051 201 E HA -0.199 4.152 4.350 0.001 0.000 0.192 201 E C 2.083 178.600 176.600 -0.138 0.000 0.991 201 E CA 1.376 57.693 56.400 -0.138 0.000 0.799 201 E CB -0.203 29.395 29.700 -0.170 0.000 0.748 201 E HN 0.542 nan 8.360 nan 0.000 0.449 202 I N -0.080 120.314 120.570 -0.294 0.000 2.194 202 I HA -0.266 3.904 4.170 0.001 0.000 0.246 202 I C 1.288 177.090 176.117 -0.526 0.000 1.093 202 I CA 1.256 62.236 61.300 -0.534 0.000 1.355 202 I CB -0.159 37.309 38.000 -0.885 0.000 1.046 202 I HN 0.126 nan 8.210 nan 0.000 0.413 203 F N -1.876 118.068 119.950 -0.010 0.000 2.654 203 F HA 0.134 4.662 4.527 0.001 0.000 0.303 203 F C 1.617 177.473 175.800 0.094 0.000 1.099 203 F CA -0.543 57.471 58.000 0.024 0.000 1.270 203 F CB -0.617 38.383 39.000 0.000 0.000 1.024 203 F HN -0.085 nan 8.300 nan 0.000 0.548 204 Y N 1.393 121.751 120.300 0.098 0.000 2.207 204 Y HA -0.115 4.436 4.550 0.001 0.000 0.287 204 Y C 2.104 178.065 175.900 0.101 0.000 1.156 204 Y CA 1.330 59.492 58.100 0.103 0.000 1.182 204 Y CB -0.137 38.358 38.460 0.058 0.000 0.979 204 Y HN 0.028 nan 8.280 nan 0.000 0.521 205 A N -0.119 122.762 122.820 0.103 0.000 2.507 205 A HA 0.314 4.635 4.320 0.001 0.000 0.270 205 A C 0.473 178.069 177.584 0.019 0.000 1.318 205 A CA -0.394 51.657 52.037 0.022 0.000 0.924 205 A CB -0.218 18.813 19.000 0.052 0.000 1.061 205 A HN 0.226 nan 8.150 nan 0.000 0.516 206 R N -0.206 120.322 120.500 0.048 0.000 2.589 206 R HA 0.445 4.785 4.340 0.001 0.000 0.293 206 R C 0.811 177.058 176.300 -0.089 0.000 0.963 206 R CA -0.579 55.535 56.100 0.025 0.000 0.905 206 R CB 1.270 31.655 30.300 0.143 0.000 1.144 206 R HN 0.498 nan 8.270 nan 0.000 0.459 207 R N 0.793 121.151 120.500 -0.236 0.000 2.397 207 R HA 0.023 4.364 4.340 0.001 0.000 0.241 207 R C 0.291 176.470 176.300 -0.202 0.000 0.914 207 R CA 0.344 56.084 56.100 -0.600 0.000 1.071 207 R CB 0.219 29.851 30.300 -1.114 0.000 1.116 207 R HN 0.586 nan 8.270 nan 0.000 0.524 208 D N 0.864 121.237 120.400 -0.045 0.000 2.277 208 D HA -0.045 4.596 4.640 0.001 0.000 0.208 208 D C 0.230 176.609 176.300 0.131 0.000 0.962 208 D CA 0.362 54.403 54.000 0.069 0.000 0.865 208 D CB 0.212 41.032 40.800 0.034 0.000 0.939 208 D HN 0.083 nan 8.370 nan 0.000 0.510 209 V N 1.883 121.792 119.914 -0.009 0.000 2.376 209 V HA 0.240 4.361 4.120 0.001 0.000 0.287 209 V C -0.267 175.687 176.094 -0.233 0.000 1.015 209 V CA -1.061 61.115 62.300 -0.206 0.000 0.834 209 V CB 1.479 32.857 31.823 -0.742 0.000 1.001 209 V HN 0.069 nan 8.190 nan 0.000 0.428 210 L N 5.303 126.286 121.223 -0.400 0.000 2.417 210 L HA 0.493 4.834 4.340 0.001 0.000 0.268 210 L C -0.924 175.852 176.870 -0.157 0.000 1.158 210 L CA 0.208 54.762 54.840 -0.476 0.000 0.819 210 L CB 0.788 42.154 42.059 -1.155 0.000 1.112 210 L HN 0.638 nan 8.230 nan 0.000 0.458 211 Y N 4.345 124.552 120.300 -0.155 0.000 2.361 211 Y HA 0.676 5.226 4.550 0.001 0.000 0.337 211 Y C -1.342 174.552 175.900 -0.011 0.000 0.965 211 Y CA -1.036 57.038 58.100 -0.044 0.000 1.091 211 Y CB 1.645 40.153 38.460 0.080 0.000 1.182 211 Y HN 0.352 nan 8.280 nan 0.000 0.450 212 V N 4.928 124.528 119.914 -0.524 0.000 2.577 212 V HA 0.571 4.692 4.120 0.001 0.000 0.303 212 V C -0.749 174.978 176.094 -0.610 0.000 1.042 212 V CA -0.740 61.286 62.300 -0.457 0.000 0.872 212 V CB 1.628 33.312 31.823 -0.231 0.000 0.998 212 V HN 0.747 nan 8.190 nan 0.000 0.423 213 S N 5.262 120.696 115.700 -0.444 0.000 2.594 213 S HA 0.768 5.239 4.470 0.001 0.000 0.296 213 S C -0.935 173.677 174.600 0.019 0.000 1.124 213 S CA -0.479 57.634 58.200 -0.146 0.000 1.011 213 S CB 0.967 64.211 63.200 0.074 0.000 1.016 213 S HN 0.546 nan 8.310 nan 0.000 0.485 214 I N 6.890 127.470 120.570 0.018 0.000 2.359 214 I HA 0.561 4.732 4.170 0.001 0.000 0.294 214 I C 0.143 176.312 176.117 0.087 0.000 0.987 214 I CA -0.438 60.805 61.300 -0.095 0.000 1.225 214 I CB 1.058 38.974 38.000 -0.139 0.000 1.366 214 I HN 0.769 nan 8.210 nan 0.000 0.466 215 H N 2.951 122.088 119.070 0.111 0.000 2.950 215 H HA 0.344 4.900 4.556 0.001 0.000 0.307 215 H C -0.626 174.787 175.328 0.140 0.000 1.403 215 H CA -1.138 55.014 56.048 0.174 0.000 1.145 215 H CB 0.716 30.623 29.762 0.242 0.000 1.844 215 H HN 0.632 nan 8.280 nan 0.000 0.515 216 G N 0.240 109.254 108.800 0.357 0.000 2.441 216 G HA2 0.140 4.101 3.960 0.001 0.000 0.243 216 G HA3 0.140 4.101 3.960 0.001 0.000 0.243 216 G C -0.181 174.919 174.900 0.334 0.000 1.281 216 G CA 0.159 45.389 45.100 0.217 0.000 0.854 216 G HN 0.680 nan 8.290 nan 0.000 0.560 217 D N 2.027 122.498 120.400 0.118 0.000 2.581 217 D HA 0.029 4.669 4.640 0.001 0.000 0.238 217 D C -1.388 175.024 176.300 0.187 0.000 1.145 217 D CA -1.129 52.880 54.000 0.015 0.000 0.866 217 D CB 1.190 41.855 40.800 -0.225 0.000 1.151 217 D HN 0.029 nan 8.370 nan 0.000 0.500 218 P HA 0.017 nan 4.420 nan 0.000 0.245 218 P C -0.273 177.133 177.300 0.176 0.000 1.212 218 P CA 0.286 63.371 63.100 -0.025 0.000 0.774 218 P CB 0.128 31.473 31.700 -0.591 0.000 0.999 219 T N 2.769 117.484 114.554 0.269 0.000 2.736 219 T HA -0.001 4.350 4.350 0.001 0.000 0.275 219 T C 0.593 175.499 174.700 0.344 0.000 0.962 219 T CA 0.162 62.462 62.100 0.332 0.000 1.214 219 T CB -0.970 68.037 68.868 0.232 0.000 0.904 219 T HN 0.184 nan 8.240 nan 0.000 0.529 220 N N 1.355 120.217 118.700 0.271 0.000 2.735 220 N HA -0.183 4.558 4.740 0.001 0.000 0.248 220 N C -0.820 174.883 175.510 0.322 0.000 1.083 220 N CA 0.830 54.023 53.050 0.239 0.000 0.703 220 N CB -1.306 37.303 38.487 0.203 0.000 1.005 220 N HN 0.665 nan 8.380 nan 0.000 0.550 221 F N 0.398 120.413 119.950 0.109 0.000 2.623 221 F HA 0.303 4.830 4.527 0.001 0.000 0.323 221 F C -0.490 175.378 175.800 0.114 0.000 1.158 221 F CA -1.336 56.723 58.000 0.099 0.000 1.030 221 F CB 0.600 39.669 39.000 0.115 0.000 1.280 221 F HN 0.062 nan 8.300 nan 0.000 0.474 222 Y N 8.502 128.493 120.300 -0.515 0.000 2.904 222 Y HA 0.131 4.682 4.550 0.001 0.000 0.336 222 Y C -1.467 174.214 175.900 -0.366 0.000 1.263 222 Y CA -0.366 57.459 58.100 -0.459 0.000 1.547 222 Y CB 0.797 38.885 38.460 -0.621 0.000 1.272 222 Y HN 0.436 nan 8.280 nan 0.000 0.596 223 P HA 0.075 nan 4.420 nan 0.000 0.249 223 P C 0.585 177.526 177.300 -0.600 0.000 1.229 223 P CA 1.507 63.820 63.100 -1.311 0.000 0.788 223 P CB 0.177 31.331 31.700 -0.909 0.000 1.072 224 A N -0.361 122.287 122.820 -0.286 0.000 2.079 224 A HA -0.287 4.034 4.320 0.001 0.000 0.230 224 A C 1.538 179.152 177.584 0.051 0.000 0.537 224 A CA 2.135 54.132 52.037 -0.067 0.000 1.134 224 A CB -2.664 16.294 19.000 -0.069 0.000 1.423 224 A HN 0.285 nan 8.150 nan 0.000 0.706 225 V N -4.109 115.788 119.914 -0.029 0.000 3.621 225 V HA 0.772 4.893 4.120 0.001 0.000 0.285 225 V C 0.669 176.829 176.094 0.111 0.000 1.346 225 V CA 1.096 63.429 62.300 0.055 0.000 1.104 225 V CB -0.330 31.471 31.823 -0.037 0.000 0.913 225 V HN 2.437 nan 8.190 nan 0.000 0.432 226 A N -1.076 121.762 122.820 0.030 0.000 2.609 226 A HA 0.768 5.089 4.320 0.001 0.000 0.291 226 A C 0.527 177.865 177.584 -0.409 0.000 1.096 226 A CA 0.014 52.031 52.037 -0.035 0.000 0.684 226 A CB 0.980 19.970 19.000 -0.017 0.000 1.282 226 A HN 1.544 nan 8.150 nan 0.000 0.412 227 G N -1.052 107.326 108.800 -0.704 0.000 2.175 227 G HA2 -0.041 3.919 3.960 0.001 0.000 0.182 227 G HA3 -0.041 3.919 3.960 0.001 0.000 0.182 227 G C -0.200 174.419 174.900 -0.470 0.000 1.003 227 G CA -0.028 44.365 45.100 -1.178 0.000 0.666 227 G HN 0.840 nan 8.290 nan 0.000 0.506 228 F N 1.678 121.557 119.950 -0.118 0.000 2.382 228 F HA 0.422 4.950 4.527 0.001 0.000 0.331 228 F C 1.670 177.469 175.800 -0.001 0.000 1.121 228 F CA -0.050 57.936 58.000 -0.024 0.000 1.183 228 F CB 0.807 39.791 39.000 -0.028 0.000 1.207 228 F HN 0.099 nan 8.300 nan 0.000 0.555 229 D N -0.751 119.757 120.400 0.179 0.000 2.348 229 D HA -0.148 4.492 4.640 0.001 0.000 0.216 229 D C 0.878 177.236 176.300 0.096 0.000 0.970 229 D CA 0.744 54.801 54.000 0.096 0.000 0.889 229 D CB -0.745 40.084 40.800 0.049 0.000 0.912 229 D HN 0.544 nan 8.370 nan 0.000 0.524 230 D N 0.197 120.668 120.400 0.117 0.000 2.340 230 D HA -0.070 4.571 4.640 0.001 0.000 0.220 230 D C -0.228 176.149 176.300 0.128 0.000 1.039 230 D CA -0.126 53.930 54.000 0.093 0.000 0.866 230 D CB -0.712 40.126 40.800 0.062 0.000 0.913 230 D HN 0.247 nan 8.370 nan 0.000 0.523 231 E N 0.648 120.952 120.200 0.173 0.000 1.963 231 E HA 0.343 4.694 4.350 0.001 0.000 0.274 231 E C 0.235 177.018 176.600 0.305 0.000 1.061 231 E CA -0.242 56.321 56.400 0.272 0.000 0.847 231 E CB 0.866 30.710 29.700 0.241 0.000 1.083 231 E HN 0.162 nan 8.360 nan 0.000 0.402 232 R N 2.154 122.783 120.500 0.215 0.000 2.565 232 R HA 0.268 4.609 4.340 0.001 0.000 0.347 232 R C 0.342 176.563 176.300 -0.132 0.000 1.010 232 R CA -0.145 55.993 56.100 0.063 0.000 1.126 232 R CB 1.246 31.563 30.300 0.027 0.000 1.331 232 R HN 0.617 nan 8.270 nan 0.000 0.552 233 G N 0.529 108.991 108.800 -0.564 0.000 2.612 233 G HA2 0.158 4.119 3.960 0.001 0.000 0.686 233 G HA3 0.158 4.119 3.960 0.001 0.000 0.686 233 G C -1.242 173.253 174.900 -0.675 0.000 1.274 233 G CA -0.584 43.823 45.100 -1.154 0.000 0.849 233 G HN 0.297 nan 8.290 nan 0.000 0.595 234 A N -0.578 121.948 122.820 -0.490 0.000 2.479 234 A HA 1.182 5.503 4.320 0.001 0.000 0.296 234 A C 1.460 179.010 177.584 -0.058 0.000 1.121 234 A CA 1.278 53.243 52.037 -0.119 0.000 0.743 234 A CB 1.105 20.135 19.000 0.049 0.000 1.323 234 A HN 2.992 nan 8.150 nan 0.000 0.415 235 G N -0.156 108.640 108.800 -0.007 0.000 2.634 235 G HA2 -0.079 3.882 3.960 0.001 0.000 0.309 235 G HA3 -0.079 3.882 3.960 0.001 0.000 0.309 235 G C 1.106 176.008 174.900 0.003 0.000 1.265 235 G CA 1.915 47.018 45.100 0.005 0.000 0.998 235 G HN 2.080 nan 8.290 nan 0.000 0.551 236 E N 0.082 120.278 120.200 -0.006 0.000 2.333 236 E HA 0.193 4.544 4.350 0.001 0.000 0.198 236 E C 2.743 179.321 176.600 -0.036 0.000 1.007 236 E CA 1.919 58.307 56.400 -0.019 0.000 0.845 236 E CB -0.656 29.016 29.700 -0.048 0.000 0.766 236 E HN 1.887 nan 8.360 nan 0.000 0.507 237 G N -0.305 108.477 108.800 -0.029 0.000 3.042 237 G HA2 0.335 4.295 3.960 0.001 0.000 0.212 237 G HA3 0.335 4.295 3.960 0.001 0.000 0.212 237 G C 0.583 175.549 174.900 0.111 0.000 1.166 237 G CA -0.016 45.089 45.100 0.007 0.000 0.767 237 G HN 0.434 nan 8.290 nan 0.000 0.546 238 L N 1.232 122.499 121.223 0.074 0.000 2.534 238 L HA 0.467 4.808 4.340 0.001 0.000 0.271 238 L C 1.384 178.324 176.870 0.116 0.000 1.178 238 L CA 1.457 56.323 54.840 0.043 0.000 0.907 238 L CB 0.434 42.509 42.059 0.026 0.000 1.164 238 L HN 0.365 nan 8.230 nan 0.000 0.482 239 G N 3.454 112.256 108.800 0.003 0.000 2.176 239 G HA2 -0.349 3.612 3.960 0.001 0.000 0.253 239 G HA3 -0.349 3.612 3.960 0.001 0.000 0.253 239 G C 0.417 175.128 174.900 -0.314 0.000 0.979 239 G CA 0.586 45.601 45.100 -0.141 0.000 0.641 239 G HN 0.665 nan 8.290 nan 0.000 0.530 240 Y N 0.349 120.616 120.300 -0.055 0.000 2.584 240 Y HA 0.444 4.994 4.550 0.001 0.000 0.254 240 Y C 0.956 176.818 175.900 -0.063 0.000 1.177 240 Y CA -0.110 57.941 58.100 -0.081 0.000 1.216 240 Y CB 0.719 39.144 38.460 -0.059 0.000 1.172 240 Y HN 0.264 nan 8.280 nan 0.000 0.529 241 N N 0.376 119.117 118.700 0.069 0.000 2.448 241 N HA 0.524 5.264 4.740 0.001 0.000 0.279 241 N C -1.908 173.658 175.510 0.092 0.000 1.025 241 N CA -0.295 52.847 53.050 0.152 0.000 0.898 241 N CB 1.293 39.925 38.487 0.242 0.000 1.303 241 N HN -0.190 nan 8.380 nan 0.000 0.495 242 V N 3.444 123.382 119.914 0.039 0.000 2.380 242 V HA 0.434 4.555 4.120 0.001 0.000 0.286 242 V C -0.681 175.403 176.094 -0.016 0.000 1.015 242 V CA -0.988 61.303 62.300 -0.016 0.000 0.834 242 V CB 1.106 32.878 31.823 -0.085 0.000 1.009 242 V HN 0.667 nan 8.190 nan 0.000 0.428 243 N N 4.756 123.487 118.700 0.051 0.000 2.438 243 N HA 0.564 5.304 4.740 0.001 0.000 0.282 243 N C -0.574 174.905 175.510 -0.051 0.000 1.037 243 N CA -0.273 52.828 53.050 0.085 0.000 0.942 243 N CB 2.285 40.859 38.487 0.143 0.000 1.136 243 N HN 0.558 nan 8.380 nan 0.000 0.481 244 L N 3.634 124.741 121.223 -0.194 0.000 2.679 244 L HA 0.334 4.674 4.340 0.001 0.000 0.238 244 L C -2.166 174.450 176.870 -0.424 0.000 1.330 244 L CA -1.563 53.126 54.840 -0.252 0.000 0.935 244 L CB 1.082 43.013 42.059 -0.214 0.000 1.243 244 L HN 0.204 nan 8.230 nan 0.000 0.484 245 P HA 0.132 nan 4.420 nan 0.000 0.269 245 P C -0.689 176.494 177.300 -0.194 0.000 1.215 245 P CA 0.035 62.920 63.100 -0.359 0.000 0.780 245 P CB 1.017 32.617 31.700 -0.168 0.000 0.898 246 M N 2.239 121.759 119.600 -0.133 0.000 2.465 246 M HA 0.417 4.898 4.480 0.001 0.000 0.316 246 M C -2.406 173.842 176.300 -0.086 0.000 1.121 246 M CA -2.568 52.681 55.300 -0.084 0.000 0.934 246 M CB 2.104 34.679 32.600 -0.043 0.000 1.692 246 M HN 0.102 nan 8.290 nan 0.000 0.444 247 P HA -0.044 nan 4.420 nan 0.000 0.267 247 P C -1.051 176.195 177.300 -0.089 0.000 1.201 247 P CA 0.370 63.386 63.100 -0.140 0.000 0.775 247 P CB 0.191 31.837 31.700 -0.091 0.000 0.854 248 H N 0.762 119.760 119.070 -0.121 0.000 2.897 248 H HA 0.241 4.798 4.556 0.001 0.000 0.347 248 H C 1.446 176.701 175.328 -0.121 0.000 1.068 248 H CA 0.421 56.367 56.048 -0.171 0.000 1.426 248 H CB -0.075 29.585 29.762 -0.171 0.000 1.410 248 H HN 0.804 nan 8.280 nan 0.000 0.597 249 G N 2.656 111.454 108.800 -0.004 0.000 2.225 249 G HA2 -0.300 3.661 3.960 0.001 0.000 0.264 249 G HA3 -0.300 3.661 3.960 0.001 0.000 0.264 249 G C 0.030 174.912 174.900 -0.031 0.000 1.060 249 G CA 0.194 45.275 45.100 -0.031 0.000 0.833 249 G HN 0.546 nan 8.290 nan 0.000 0.498 250 S N -0.150 115.529 115.700 -0.034 0.000 2.601 250 S HA 0.671 5.142 4.470 0.001 0.000 0.271 250 S C 1.047 175.634 174.600 -0.022 0.000 1.305 250 S CA 0.140 58.325 58.200 -0.024 0.000 1.022 250 S CB 1.192 64.382 63.200 -0.017 0.000 0.940 250 S HN 1.449 nan 8.310 nan 0.000 0.525 251 S N 0.961 116.658 115.700 -0.005 0.000 2.614 251 S HA 0.195 4.666 4.470 0.001 0.000 0.265 251 S C 1.016 175.636 174.600 0.033 0.000 1.303 251 S CA -0.548 57.655 58.200 0.006 0.000 1.000 251 S CB 0.554 63.764 63.200 0.018 0.000 0.935 251 S HN 0.841 nan 8.310 nan 0.000 0.551 252 E N 1.138 121.365 120.200 0.046 0.000 2.110 252 E HA -0.170 4.181 4.350 0.001 0.000 0.193 252 E C 2.170 178.911 176.600 0.234 0.000 0.988 252 E CA 1.152 57.626 56.400 0.122 0.000 0.804 252 E CB -0.580 29.201 29.700 0.136 0.000 0.745 252 E HN 0.840 nan 8.360 nan 0.000 0.458 253 A N 1.276 124.193 122.820 0.161 0.000 1.917 253 A HA -0.207 4.113 4.320 0.001 0.000 0.219 253 A C 2.413 180.078 177.584 0.136 0.000 1.182 253 A CA 2.044 54.176 52.037 0.160 0.000 0.633 253 A CB -0.887 18.161 19.000 0.081 0.000 0.819 253 A HN 0.429 nan 8.150 nan 0.000 0.448 254 A N -1.290 121.581 122.820 0.084 0.000 1.908 254 A HA -0.081 4.239 4.320 0.001 0.000 0.218 254 A C 2.044 179.640 177.584 0.020 0.000 1.181 254 A CA 1.697 53.757 52.037 0.039 0.000 0.627 254 A CB -0.750 18.261 19.000 0.019 0.000 0.818 254 A HN 0.700 nan 8.150 nan 0.000 0.445 255 F N -0.340 119.533 119.950 -0.128 0.000 2.095 255 F HA -0.178 4.350 4.527 0.001 0.000 0.298 255 F C 1.817 177.412 175.800 -0.341 0.000 1.104 255 F CA 1.780 59.612 58.000 -0.280 0.000 1.232 255 F CB -0.416 38.330 39.000 -0.424 0.000 0.987 255 F HN 0.216 nan 8.300 nan 0.000 0.475 256 F N 0.715 120.641 119.950 -0.040 0.000 2.325 256 F HA -0.048 4.480 4.527 0.001 0.000 0.299 256 F C 2.292 178.011 175.800 -0.135 0.000 1.090 256 F CA 1.183 59.111 58.000 -0.120 0.000 1.392 256 F CB -0.828 38.175 39.000 0.007 0.000 1.053 256 F HN 0.025 nan 8.300 nan 0.000 0.521 257 E N -0.124 120.090 120.200 0.024 0.000 2.085 257 E HA -0.205 4.146 4.350 0.001 0.000 0.194 257 E C 2.303 178.840 176.600 -0.105 0.000 0.994 257 E CA 0.902 57.286 56.400 -0.027 0.000 0.801 257 E CB -0.032 29.656 29.700 -0.020 0.000 0.743 257 E HN 0.130 nan 8.360 nan 0.000 0.453 258 R N 0.354 120.735 120.500 -0.198 0.000 2.092 258 R HA -0.074 4.267 4.340 0.001 0.000 0.231 258 R C 2.363 178.486 176.300 -0.296 0.000 1.119 258 R CA 0.630 56.578 56.100 -0.253 0.000 0.970 258 R CB -0.987 29.125 30.300 -0.314 0.000 0.864 258 R HN 0.141 nan 8.270 nan 0.000 0.440 259 V N 1.254 120.923 119.914 -0.407 0.000 2.343 259 V HA -0.252 3.869 4.120 0.001 0.000 0.247 259 V C 1.980 178.002 176.094 -0.121 0.000 1.051 259 V CA 2.144 64.264 62.300 -0.300 0.000 1.036 259 V CB -0.575 31.077 31.823 -0.284 0.000 0.654 259 V HN 0.256 nan 8.190 nan 0.000 0.451 260 D N 0.033 120.390 120.400 -0.072 0.000 2.123 260 D HA -0.206 4.434 4.640 0.001 0.000 0.196 260 D C 1.778 178.048 176.300 -0.051 0.000 0.992 260 D CA 1.450 55.431 54.000 -0.032 0.000 0.833 260 D CB -0.086 40.707 40.800 -0.012 0.000 0.954 260 D HN 0.419 nan 8.370 nan 0.000 0.455 261 D N -0.253 120.102 120.400 -0.076 0.000 2.144 261 D HA -0.129 4.512 4.640 0.001 0.000 0.199 261 D C 1.979 178.233 176.300 -0.077 0.000 0.984 261 D CA 1.269 55.224 54.000 -0.074 0.000 0.834 261 D CB -0.478 40.269 40.800 -0.089 0.000 0.955 261 D HN 0.318 nan 8.370 nan 0.000 0.465 262 A N 0.714 123.476 122.820 -0.097 0.000 1.873 262 A HA -0.105 4.216 4.320 0.001 0.000 0.215 262 A C 2.390 179.940 177.584 -0.056 0.000 1.186 262 A CA 0.883 52.864 52.037 -0.094 0.000 0.616 262 A CB -0.829 18.099 19.000 -0.121 0.000 0.823 262 A HN 0.201 nan 8.150 nan 0.000 0.442 263 L N -0.948 120.252 121.223 -0.039 0.000 2.131 263 L HA -0.198 4.143 4.340 0.001 0.000 0.210 263 L C 2.789 179.655 176.870 -0.007 0.000 1.092 263 L CA 1.387 56.220 54.840 -0.011 0.000 0.759 263 L CB -0.471 41.588 42.059 -0.000 0.000 0.903 263 L HN 0.338 nan 8.230 nan 0.000 0.435 264 R N -0.308 120.181 120.500 -0.018 0.000 2.096 264 R HA -0.135 4.205 4.340 0.001 0.000 0.235 264 R C 2.262 178.556 176.300 -0.009 0.000 1.127 264 R CA 1.078 57.170 56.100 -0.014 0.000 0.968 264 R CB -0.202 30.084 30.300 -0.023 0.000 0.861 264 R HN 0.358 nan 8.270 nan 0.000 0.440 265 E N 0.821 121.007 120.200 -0.023 0.000 2.072 265 E HA -0.145 4.205 4.350 0.001 0.000 0.191 265 E C 2.154 178.771 176.600 0.028 0.000 0.985 265 E CA 0.882 57.268 56.400 -0.024 0.000 0.801 265 E CB -0.112 29.547 29.700 -0.069 0.000 0.750 265 E HN 0.358 nan 8.360 nan 0.000 0.452 266 L N 0.378 121.618 121.223 0.028 0.000 2.083 266 L HA -0.234 4.107 4.340 0.001 0.000 0.209 266 L C 3.009 179.952 176.870 0.122 0.000 1.083 266 L CA 1.813 56.707 54.840 0.089 0.000 0.752 266 L CB -0.775 41.319 42.059 0.059 0.000 0.899 266 L HN 0.119 nan 8.230 nan 0.000 0.433 267 R N 0.527 121.066 120.500 0.065 0.000 2.066 267 R HA -0.120 4.220 4.340 0.001 0.000 0.232 267 R C 2.520 178.853 176.300 0.055 0.000 1.131 267 R CA 1.723 57.852 56.100 0.048 0.000 0.955 267 R CB -1.748 28.565 30.300 0.021 0.000 0.851 267 R HN 0.467 nan 8.270 nan 0.000 0.432 268 R N -0.355 120.182 120.500 0.060 0.000 2.152 268 R HA 0.034 4.375 4.340 0.001 0.000 0.232 268 R C 2.059 178.427 176.300 0.113 0.000 1.117 268 R CA 1.732 57.867 56.100 0.058 0.000 0.981 268 R CB -1.299 29.021 30.300 0.033 0.000 0.870 268 R HN 0.737 nan 8.270 nan 0.000 0.451 269 F N -0.157 119.788 119.950 -0.007 0.000 2.387 269 F HA 0.466 4.993 4.527 0.001 0.000 0.294 269 F C 1.321 177.143 175.800 0.037 0.000 1.093 269 F CA 0.563 58.580 58.000 0.029 0.000 1.420 269 F CB 0.325 39.347 39.000 0.037 0.000 1.086 269 F HN 0.548 nan 8.300 nan 0.000 0.531 270 A N 1.040 123.871 122.820 0.019 0.000 2.546 270 A HA -0.144 4.177 4.320 0.001 0.000 0.295 270 A C -2.368 175.129 177.584 -0.146 0.000 1.455 270 A CA 0.340 52.334 52.037 -0.072 0.000 0.730 270 A CB -2.903 16.034 19.000 -0.106 0.000 1.111 270 A HN 0.325 nan 8.150 nan 0.000 0.411 271 P HA 0.296 nan 4.420 nan 0.000 0.275 271 P C 0.213 177.502 177.300 -0.019 0.000 1.228 271 P CA -0.123 62.999 63.100 0.038 0.000 0.786 271 P CB 0.687 32.521 31.700 0.224 0.000 0.927 272 D N 0.384 120.764 120.400 -0.033 0.000 2.234 272 D HA 0.115 4.756 4.640 0.001 0.000 0.205 272 D C 0.706 176.846 176.300 -0.267 0.000 0.962 272 D CA 1.028 54.999 54.000 -0.049 0.000 0.855 272 D CB 0.417 41.297 40.800 0.133 0.000 0.951 272 D HN 0.486 nan 8.370 nan 0.000 0.500 273 A N 0.194 122.857 122.820 -0.262 0.000 2.587 273 A HA 0.565 4.886 4.320 0.001 0.000 0.293 273 A C -1.891 175.645 177.584 -0.080 0.000 1.087 273 A CA -0.606 51.255 52.037 -0.293 0.000 0.692 273 A CB 1.843 20.492 19.000 -0.585 0.000 1.291 273 A HN 0.052 nan 8.150 nan 0.000 0.407 274 L N 1.274 122.481 121.223 -0.028 0.000 2.365 274 L HA 0.771 5.112 4.340 0.001 0.000 0.273 274 L C -1.237 175.658 176.870 0.042 0.000 1.000 274 L CA -0.483 54.376 54.840 0.032 0.000 0.819 274 L CB 2.045 44.146 42.059 0.070 0.000 1.284 274 L HN 0.484 nan 8.230 nan 0.000 0.418 275 V N 5.693 125.631 119.914 0.041 0.000 2.384 275 V HA 0.434 4.555 4.120 0.001 0.000 0.287 275 V C -0.571 175.559 176.094 0.060 0.000 1.020 275 V CA -0.561 61.770 62.300 0.050 0.000 0.850 275 V CB 1.535 33.382 31.823 0.040 0.000 0.987 275 V HN 0.634 nan 8.190 nan 0.000 0.436 276 L N 5.075 126.333 121.223 0.058 0.000 2.277 276 L HA 0.515 4.855 4.340 0.001 0.000 0.284 276 L C 0.379 177.245 176.870 -0.007 0.000 1.028 276 L CA 0.569 55.430 54.840 0.035 0.000 0.835 276 L CB 1.528 43.610 42.059 0.038 0.000 1.215 276 L HN 0.594 nan 8.230 nan 0.000 0.425 277 S N 5.914 121.609 115.700 -0.008 0.000 2.411 277 S HA 0.407 4.878 4.470 0.001 0.000 0.304 277 S C -0.454 174.055 174.600 -0.151 0.000 1.098 277 S CA -0.313 57.846 58.200 -0.068 0.000 1.068 277 S CB -0.021 63.158 63.200 -0.034 0.000 1.032 277 S HN 0.511 nan 8.310 nan 0.000 0.511 278 L N 4.652 125.729 121.223 -0.244 0.000 2.296 278 L HA 0.800 5.141 4.340 0.001 0.000 0.286 278 L C 0.181 176.759 176.870 -0.487 0.000 1.023 278 L CA 0.049 54.631 54.840 -0.430 0.000 0.812 278 L CB 0.909 42.536 42.059 -0.720 0.000 1.223 278 L HN 0.532 nan 8.230 nan 0.000 0.421 279 G N 3.421 111.960 108.800 -0.435 0.000 2.513 279 G HA2 0.439 4.400 3.960 0.001 0.000 0.317 279 G HA3 0.439 4.400 3.960 0.001 0.000 0.317 279 G C -0.446 174.227 174.900 -0.377 0.000 1.277 279 G CA -0.356 44.540 45.100 -0.340 0.000 0.955 279 G HN 0.548 nan 8.290 nan 0.000 0.484 280 F N 0.714 120.614 119.950 -0.083 0.000 2.732 280 F HA 0.126 4.654 4.527 0.001 0.000 0.303 280 F C 1.804 177.700 175.800 0.159 0.000 1.110 280 F CA -0.360 57.593 58.000 -0.078 0.000 1.355 280 F CB 0.654 39.427 39.000 -0.378 0.000 1.081 280 F HN 0.487 nan 8.300 nan 0.000 0.565 281 D N -0.131 120.426 120.400 0.262 0.000 2.340 281 D HA -0.069 4.572 4.640 0.001 0.000 0.220 281 D C 1.730 178.176 176.300 0.244 0.000 1.039 281 D CA 0.625 54.812 54.000 0.312 0.000 0.866 281 D CB -0.928 40.117 40.800 0.407 0.000 0.913 281 D HN 0.300 nan 8.370 nan 0.000 0.523 282 V N -2.542 117.484 119.914 0.186 0.000 3.141 282 V HA 0.026 4.146 4.120 0.001 0.000 0.265 282 V C 0.944 177.055 176.094 0.027 0.000 1.126 282 V CA -0.230 62.059 62.300 -0.018 0.000 1.141 282 V CB -1.758 29.852 31.823 -0.354 0.000 0.743 282 V HN 0.040 nan 8.190 nan 0.000 0.492 283 Y N 3.412 123.818 120.300 0.177 0.000 2.717 283 Y HA 0.111 4.661 4.550 0.001 0.000 0.330 283 Y C 2.028 177.936 175.900 0.014 0.000 1.217 283 Y CA -0.088 58.113 58.100 0.167 0.000 1.506 283 Y CB 0.634 39.303 38.460 0.348 0.000 1.268 283 Y HN 0.413 nan 8.280 nan 0.000 0.561 284 R N 1.517 121.638 120.500 -0.630 0.000 2.152 284 R HA -0.119 4.222 4.340 0.001 0.000 0.232 284 R C -0.016 175.990 176.300 -0.491 0.000 1.117 284 R CA 1.946 57.754 56.100 -0.485 0.000 0.981 284 R CB -0.084 29.977 30.300 -0.398 0.000 0.870 284 R HN 0.536 nan 8.270 nan 0.000 0.451 285 D N 0.826 120.751 120.400 -0.791 0.000 2.368 285 D HA 0.042 4.683 4.640 0.001 0.000 0.218 285 D C -0.454 175.677 176.300 -0.280 0.000 1.112 285 D CA 0.025 53.744 54.000 -0.469 0.000 0.834 285 D CB -0.068 40.443 40.800 -0.481 0.000 0.953 285 D HN 0.232 nan 8.370 nan 0.000 0.505 286 D N 1.807 122.157 120.400 -0.082 0.000 2.424 286 D HA -0.005 4.636 4.640 0.001 0.000 0.244 286 D C -1.214 175.172 176.300 0.144 0.000 1.134 286 D CA -1.406 52.699 54.000 0.176 0.000 0.881 286 D CB 2.247 43.235 40.800 0.313 0.000 1.191 286 D HN -0.052 nan 8.370 nan 0.000 0.445 287 P HA -0.145 nan 4.420 nan 0.000 0.217 287 P C 0.849 178.240 177.300 0.152 0.000 1.150 287 P CA 1.061 64.246 63.100 0.142 0.000 0.832 287 P CB 0.340 32.123 31.700 0.139 0.000 0.787 288 Q N -0.290 119.652 119.800 0.237 0.000 2.482 288 Q HA 0.063 4.404 4.340 0.001 0.000 0.209 288 Q C 0.938 177.100 176.000 0.271 0.000 0.961 288 Q CA 0.256 56.246 55.803 0.312 0.000 0.945 288 Q CB -0.093 28.923 28.738 0.464 0.000 1.012 288 Q HN 0.165 nan 8.270 nan 0.000 0.515 289 S N 0.561 116.350 115.700 0.148 0.000 2.565 289 S HA 0.096 4.567 4.470 0.001 0.000 0.274 289 S C 0.573 175.129 174.600 -0.074 0.000 1.309 289 S CA -0.174 58.055 58.200 0.047 0.000 1.043 289 S CB 0.706 63.906 63.200 0.000 0.000 0.939 289 S HN 0.099 nan 8.310 nan 0.000 0.504 290 Q N 2.348 122.054 119.800 -0.157 0.000 2.110 290 Q HA 0.353 4.694 4.340 0.001 0.000 0.232 290 Q C -0.883 175.030 176.000 -0.146 0.000 0.810 290 Q CA -0.012 55.648 55.803 -0.239 0.000 1.083 290 Q CB 0.935 29.372 28.738 -0.502 0.000 1.193 290 Q HN 0.435 nan 8.270 nan 0.000 0.471 291 V N -0.280 119.556 119.914 -0.130 0.000 3.087 291 V HA 0.703 4.824 4.120 0.001 0.000 0.306 291 V C -1.170 174.827 176.094 -0.162 0.000 1.187 291 V CA -0.560 61.664 62.300 -0.127 0.000 0.999 291 V CB 2.194 33.941 31.823 -0.126 0.000 1.049 291 V HN 0.095 nan 8.190 nan 0.000 0.431 292 A N 4.985 127.721 122.820 -0.139 0.000 3.105 292 A HA 0.536 4.857 4.320 0.001 0.000 0.272 292 A C -0.007 177.478 177.584 -0.165 0.000 1.466 292 A CA -0.161 51.789 52.037 -0.145 0.000 1.101 292 A CB -0.633 18.312 19.000 -0.092 0.000 1.065 292 A HN 0.885 nan 8.150 nan 0.000 0.643 293 V N 2.121 121.879 119.914 -0.261 0.000 2.521 293 V HA 0.201 4.322 4.120 0.001 0.000 0.286 293 V C 1.237 177.242 176.094 -0.149 0.000 1.034 293 V CA 0.468 62.583 62.300 -0.308 0.000 1.045 293 V CB 0.642 32.060 31.823 -0.675 0.000 0.974 293 V HN 0.779 nan 8.190 nan 0.000 0.480 294 T N 1.306 115.837 114.554 -0.039 0.000 2.847 294 T HA 0.162 4.513 4.350 0.001 0.000 0.279 294 T C 1.293 176.141 174.700 0.247 0.000 0.984 294 T CA 0.019 62.195 62.100 0.127 0.000 0.988 294 T CB 1.206 70.130 68.868 0.093 0.000 1.040 294 T HN 0.588 nan 8.240 nan 0.000 0.528 295 T N 1.301 116.102 114.554 0.411 0.000 2.720 295 T HA -0.145 4.206 4.350 0.001 0.000 0.268 295 T C 1.644 176.534 174.700 0.317 0.000 1.037 295 T CA 2.156 64.495 62.100 0.398 0.000 1.144 295 T CB -0.806 68.190 68.868 0.214 0.000 0.864 295 T HN 0.963 nan 8.240 nan 0.000 0.444 296 D N 0.906 121.420 120.400 0.190 0.000 2.178 296 D HA -0.016 4.625 4.640 0.001 0.000 0.201 296 D C 2.219 178.600 176.300 0.135 0.000 0.980 296 D CA 1.139 55.218 54.000 0.132 0.000 0.842 296 D CB -0.876 39.962 40.800 0.065 0.000 0.948 296 D HN 0.391 nan 8.370 nan 0.000 0.472 297 G N -0.434 108.443 108.800 0.129 0.000 2.450 297 G HA2 -0.260 3.701 3.960 0.001 0.000 0.220 297 G HA3 -0.260 3.701 3.960 0.001 0.000 0.220 297 G C 1.198 176.242 174.900 0.240 0.000 1.130 297 G CA 0.691 45.901 45.100 0.184 0.000 0.760 297 G HN 0.282 nan 8.290 nan 0.000 0.557 298 F N 1.543 121.681 119.950 0.314 0.000 2.216 298 F HA 0.063 4.590 4.527 0.001 0.000 0.300 298 F C 2.822 178.823 175.800 0.335 0.000 1.085 298 F CA 0.820 59.038 58.000 0.363 0.000 1.326 298 F CB -0.624 38.594 39.000 0.362 0.000 1.027 298 F HN 0.178 nan 8.300 nan 0.000 0.497 299 G N -0.440 108.583 108.800 0.372 0.000 2.402 299 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 299 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 299 G C 1.797 176.786 174.900 0.148 0.000 1.162 299 G CA 0.654 45.873 45.100 0.198 0.000 0.777 299 G HN 0.246 nan 8.290 nan 0.000 0.539 300 R N -0.473 120.096 120.500 0.115 0.000 2.081 300 R HA -0.033 4.308 4.340 0.001 0.000 0.235 300 R C 2.461 178.907 176.300 0.244 0.000 1.131 300 R CA 1.340 57.443 56.100 0.005 0.000 0.960 300 R CB -0.386 29.700 30.300 -0.355 0.000 0.856 300 R HN 0.343 nan 8.270 nan 0.000 0.436 301 L N 0.354 121.884 121.223 0.512 0.000 1.989 301 L HA -0.042 4.298 4.340 0.001 0.000 0.211 301 L C 2.220 179.322 176.870 0.385 0.000 1.071 301 L CA 2.446 57.625 54.840 0.565 0.000 0.749 301 L CB -1.139 41.285 42.059 0.609 0.000 0.890 301 L HN 0.299 nan 8.230 nan 0.000 0.431 302 G N -1.844 107.103 108.800 0.244 0.000 2.442 302 G HA2 -0.334 3.627 3.960 0.001 0.000 0.219 302 G HA3 -0.334 3.627 3.960 0.001 0.000 0.219 302 G C 1.689 176.616 174.900 0.046 0.000 1.141 302 G CA 0.933 45.931 45.100 -0.171 0.000 0.763 302 G HN 0.628 nan 8.290 nan 0.000 0.554 303 H N 0.451 119.509 119.070 -0.019 0.000 2.321 303 H HA 0.050 4.607 4.556 0.001 0.000 0.300 303 H C 2.650 177.960 175.328 -0.029 0.000 1.087 303 H CA 1.378 57.398 56.048 -0.046 0.000 1.319 303 H CB -0.049 29.694 29.762 -0.031 0.000 1.379 303 H HN 0.297 nan 8.280 nan 0.000 0.501 304 L N 0.187 121.511 121.223 0.168 0.000 2.093 304 L HA -0.161 4.179 4.340 0.001 0.000 0.208 304 L C 2.720 179.621 176.870 0.051 0.000 1.085 304 L CA 0.835 55.736 54.840 0.103 0.000 0.755 304 L CB -0.196 41.961 42.059 0.163 0.000 0.904 304 L HN 0.256 nan 8.230 nan 0.000 0.435 305 I N -0.647 119.991 120.570 0.114 0.000 2.333 305 I HA -0.124 4.047 4.170 0.001 0.000 0.246 305 I C 2.578 178.717 176.117 0.036 0.000 1.106 305 I CA 1.166 62.554 61.300 0.146 0.000 1.411 305 I CB -0.693 37.486 38.000 0.299 0.000 1.082 305 I HN 0.230 nan 8.210 nan 0.000 0.420 306 G N 0.571 109.267 108.800 -0.174 0.000 2.448 306 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 306 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 306 G C 1.754 176.399 174.900 -0.426 0.000 1.127 306 G CA 0.760 45.425 45.100 -0.726 0.000 0.766 306 G HN 0.482 nan 8.290 nan 0.000 0.552 307 A N 0.310 122.955 122.820 -0.291 0.000 2.168 307 A HA 0.251 4.572 4.320 0.001 0.000 0.215 307 A C 2.274 179.776 177.584 -0.137 0.000 1.152 307 A CA 0.576 52.474 52.037 -0.231 0.000 0.716 307 A CB -0.228 18.638 19.000 -0.223 0.000 0.794 307 A HN 0.374 nan 8.150 nan 0.000 0.465 308 L N -1.713 119.452 121.223 -0.097 0.000 2.191 308 L HA -0.092 4.248 4.340 0.001 0.000 0.212 308 L C 0.975 177.812 176.870 -0.055 0.000 1.103 308 L CA 0.724 55.535 54.840 -0.048 0.000 0.769 308 L CB -0.383 41.675 42.059 -0.002 0.000 0.908 308 L HN 0.404 nan 8.230 nan 0.000 0.438 309 R N 0.203 120.646 120.500 -0.094 0.000 3.336 309 R HA -0.154 4.187 4.340 0.001 0.000 0.260 309 R C -0.713 175.569 176.300 -0.030 0.000 1.032 309 R CA 0.258 56.309 56.100 -0.082 0.000 0.693 309 R CB -1.985 28.269 30.300 -0.077 0.000 1.134 309 R HN 0.304 nan 8.270 nan 0.000 0.433 310 L N 0.606 121.827 121.223 -0.003 0.000 2.331 310 L HA 0.503 4.844 4.340 0.001 0.000 0.275 310 L C -1.861 175.035 176.870 0.043 0.000 1.022 310 L CA -2.502 52.348 54.840 0.016 0.000 0.812 310 L CB 1.467 43.541 42.059 0.025 0.000 1.257 310 L HN -0.156 nan 8.230 nan 0.000 0.435 311 P HA 0.064 nan 4.420 nan 0.000 0.262 311 P C -1.030 176.302 177.300 0.053 0.000 1.199 311 P CA 0.112 63.237 63.100 0.042 0.000 0.763 311 P CB 0.349 32.051 31.700 0.003 0.000 0.790 312 T N 2.815 117.446 114.554 0.128 0.000 2.881 312 T HA 0.313 4.664 4.350 0.001 0.000 0.291 312 T C -0.330 174.454 174.700 0.140 0.000 0.990 312 T CA -0.479 61.714 62.100 0.156 0.000 0.976 312 T CB 1.069 70.117 68.868 0.300 0.000 0.970 312 T HN -0.040 nan 8.240 nan 0.000 0.438 313 V N 4.985 124.962 119.914 0.105 0.000 2.348 313 V HA 0.386 4.506 4.120 0.001 0.000 0.270 313 V C 0.130 176.292 176.094 0.113 0.000 1.037 313 V CA -0.690 61.676 62.300 0.109 0.000 0.872 313 V CB 0.421 32.290 31.823 0.076 0.000 1.002 313 V HN 0.785 nan 8.190 nan 0.000 0.464 314 I N 5.550 126.212 120.570 0.153 0.000 2.352 314 I HA 0.291 4.461 4.170 0.001 0.000 0.290 314 I C -0.178 176.081 176.117 0.235 0.000 1.036 314 I CA -0.014 61.376 61.300 0.151 0.000 1.336 314 I CB 1.350 39.430 38.000 0.133 0.000 1.407 314 I HN 0.284 nan 8.210 nan 0.000 0.497 315 V N 6.017 126.004 119.914 0.122 0.000 2.409 315 V HA 0.245 4.365 4.120 0.001 0.000 0.291 315 V C -0.031 176.099 176.094 0.060 0.000 1.020 315 V CA -0.813 61.547 62.300 0.100 0.000 0.848 315 V CB 1.536 33.390 31.823 0.052 0.000 0.990 315 V HN 0.618 nan 8.190 nan 0.000 0.430 316 Q N 4.235 124.102 119.800 0.111 0.000 2.286 316 Q HA 0.212 4.552 4.340 0.001 0.000 0.267 316 Q C 0.308 176.309 176.000 0.001 0.000 1.028 316 Q CA 0.656 56.508 55.803 0.081 0.000 0.901 316 Q CB 0.694 29.524 28.738 0.154 0.000 1.183 316 Q HN 0.737 nan 8.270 nan 0.000 0.392 317 E N 2.109 122.255 120.200 -0.090 0.000 3.686 317 E HA 0.419 4.770 4.350 0.001 0.000 0.357 317 E C 0.350 176.933 176.600 -0.028 0.000 0.562 317 E CA 0.006 56.338 56.400 -0.115 0.000 2.008 317 E CB -0.762 28.699 29.700 -0.397 0.000 2.161 317 E HN 0.681 nan 8.360 nan 0.000 0.464 318 G N -1.114 107.674 108.800 -0.020 0.000 2.508 318 G HA2 0.451 4.411 3.960 0.001 0.000 0.278 318 G HA3 0.451 4.411 3.960 0.001 0.000 0.278 318 G C -0.158 174.578 174.900 -0.273 0.000 1.389 318 G CA 0.063 45.120 45.100 -0.071 0.000 1.050 318 G HN 0.561 nan 8.290 nan 0.000 0.522 319 G N -2.638 105.740 108.800 -0.703 0.000 3.071 319 G HA2 0.084 4.045 3.960 0.001 0.000 0.620 319 G HA3 0.084 4.045 3.960 0.001 0.000 0.620 319 G C -0.559 173.951 174.900 -0.650 0.000 1.204 319 G CA -0.240 44.631 45.100 -0.383 0.000 1.200 319 G HN 0.689 nan 8.290 nan 0.000 0.530 320 Y N 0.870 121.297 120.300 0.212 0.000 2.500 320 Y HA 0.310 4.861 4.550 0.001 0.000 0.246 320 Y C 1.362 177.353 175.900 0.152 0.000 1.146 320 Y CA -0.445 57.743 58.100 0.146 0.000 1.230 320 Y CB 0.515 39.058 38.460 0.138 0.000 1.214 320 Y HN 0.718 nan 8.280 nan 0.000 0.526 321 H N 2.537 121.711 119.070 0.173 0.000 3.004 321 H HA 0.115 4.672 4.556 0.001 0.000 0.267 321 H C 0.955 176.301 175.328 0.031 0.000 1.165 321 H CA -0.019 56.111 56.048 0.136 0.000 1.450 321 H CB 0.507 30.403 29.762 0.223 0.000 1.488 321 H HN 0.179 nan 8.280 nan 0.000 0.478 322 I N 3.272 123.724 120.570 -0.196 0.000 2.226 322 I HA -0.214 3.956 4.170 0.001 0.000 0.245 322 I C 1.848 177.837 176.117 -0.213 0.000 1.100 322 I CA 0.918 62.118 61.300 -0.167 0.000 1.374 322 I CB -0.450 37.472 38.000 -0.130 0.000 1.057 322 I HN 0.582 nan 8.210 nan 0.000 0.413 323 E N 0.579 120.578 120.200 -0.336 0.000 2.418 323 E HA -0.060 4.291 4.350 0.001 0.000 0.197 323 E C 1.907 178.451 176.600 -0.093 0.000 1.026 323 E CA 0.878 57.157 56.400 -0.201 0.000 0.862 323 E CB -0.004 29.587 29.700 -0.181 0.000 0.799 323 E HN 0.550 nan 8.360 nan 0.000 0.518 324 S N -1.023 114.656 115.700 -0.036 0.000 2.559 324 S HA 0.200 4.671 4.470 0.001 0.000 0.226 324 S C 1.766 176.191 174.600 -0.293 0.000 1.000 324 S CA -0.370 57.779 58.200 -0.086 0.000 0.948 324 S CB 0.016 63.181 63.200 -0.059 0.000 0.870 324 S HN 0.076 nan 8.310 nan 0.000 0.497 325 L N 1.339 122.393 121.223 -0.282 0.000 2.046 325 L HA -0.032 4.308 4.340 0.001 0.000 0.208 325 L C 2.928 179.494 176.870 -0.506 0.000 1.077 325 L CA 1.771 56.338 54.840 -0.455 0.000 0.747 325 L CB -0.336 41.529 42.059 -0.324 0.000 0.896 325 L HN 0.453 nan 8.230 nan 0.000 0.432 326 E N -0.379 119.631 120.200 -0.317 0.000 2.051 326 E HA -0.240 4.111 4.350 0.001 0.000 0.192 326 E C 2.161 178.616 176.600 -0.243 0.000 0.991 326 E CA 1.187 57.437 56.400 -0.250 0.000 0.799 326 E CB -0.010 29.592 29.700 -0.163 0.000 0.748 326 E HN 0.505 nan 8.360 nan 0.000 0.449 327 A N 1.287 123.974 122.820 -0.221 0.000 1.898 327 A HA -0.188 4.133 4.320 0.001 0.000 0.216 327 A C 1.841 179.302 177.584 -0.204 0.000 1.181 327 A CA 1.439 53.377 52.037 -0.165 0.000 0.620 327 A CB -0.480 18.451 19.000 -0.115 0.000 0.819 327 A HN 0.207 nan 8.150 nan 0.000 0.442 328 N N 0.594 119.055 118.700 -0.398 0.000 2.142 328 N HA -0.086 4.654 4.740 0.001 0.000 0.186 328 N C 1.850 177.062 175.510 -0.496 0.000 1.023 328 N CA 1.605 54.340 53.050 -0.526 0.000 0.852 328 N CB -0.584 37.279 38.487 -1.040 0.000 0.998 328 N HN 0.468 nan 8.380 nan 0.000 0.424 329 A N 1.279 123.692 122.820 -0.678 0.000 1.929 329 A HA -0.040 4.281 4.320 0.001 0.000 0.216 329 A C 2.268 179.927 177.584 0.125 0.000 1.176 329 A CA 0.947 52.817 52.037 -0.279 0.000 0.628 329 A CB -0.333 18.494 19.000 -0.288 0.000 0.816 329 A HN 0.184 nan 8.150 nan 0.000 0.444 330 R N -0.592 119.906 120.500 -0.002 0.000 2.081 330 R HA -0.101 4.240 4.340 0.001 0.000 0.235 330 R C 2.659 179.025 176.300 0.109 0.000 1.131 330 R CA 1.492 57.620 56.100 0.046 0.000 0.960 330 R CB -0.347 29.930 30.300 -0.038 0.000 0.856 330 R HN 0.569 nan 8.270 nan 0.000 0.436 331 S N 0.330 116.090 115.700 0.100 0.000 2.356 331 S HA -0.181 4.290 4.470 0.001 0.000 0.223 331 S C 1.738 176.465 174.600 0.210 0.000 1.032 331 S CA 1.114 59.405 58.200 0.150 0.000 1.005 331 S CB -0.315 62.992 63.200 0.177 0.000 0.867 331 S HN 0.359 nan 8.310 nan 0.000 0.449 332 F N 1.421 121.458 119.950 0.144 0.000 2.043 332 F HA -0.118 4.410 4.527 0.001 0.000 0.297 332 F C 1.682 177.500 175.800 0.029 0.000 1.121 332 F CA 2.005 60.060 58.000 0.092 0.000 1.199 332 F CB -0.808 38.169 39.000 -0.039 0.000 0.968 332 F HN 0.283 nan 8.300 nan 0.000 0.478 333 F N 0.823 120.835 119.950 0.104 0.000 2.171 333 F HA 0.006 4.533 4.527 0.001 0.000 0.300 333 F C 2.696 178.538 175.800 0.070 0.000 1.090 333 F CA 1.387 59.420 58.000 0.054 0.000 1.293 333 F CB -1.414 37.672 39.000 0.145 0.000 1.013 333 F HN 0.098 nan 8.300 nan 0.000 0.486 334 G N -0.450 108.474 108.800 0.207 0.000 2.422 334 G HA2 -0.149 3.812 3.960 0.001 0.000 0.218 334 G HA3 -0.149 3.812 3.960 0.001 0.000 0.218 334 G C 2.056 177.026 174.900 0.116 0.000 1.146 334 G CA 0.816 46.004 45.100 0.146 0.000 0.769 334 G HN 0.504 nan 8.290 nan 0.000 0.547 335 G N 0.301 109.147 108.800 0.078 0.000 2.402 335 G HA2 -0.149 3.812 3.960 0.001 0.000 0.216 335 G HA3 -0.149 3.812 3.960 0.001 0.000 0.216 335 G C 1.600 176.540 174.900 0.067 0.000 1.162 335 G CA 0.798 45.958 45.100 0.100 0.000 0.777 335 G HN 0.355 nan 8.290 nan 0.000 0.539 336 F N 2.285 122.097 119.950 -0.230 0.000 2.134 336 F HA 0.021 4.549 4.527 0.001 0.000 0.299 336 F C 2.509 178.264 175.800 -0.076 0.000 1.097 336 F CA 1.746 59.593 58.000 -0.256 0.000 1.264 336 F CB -0.269 38.439 39.000 -0.486 0.000 1.001 336 F HN 0.109 nan 8.300 nan 0.000 0.479 337 G N -0.698 108.164 108.800 0.104 0.000 2.598 337 G HA2 -0.028 3.932 3.960 0.001 0.000 0.215 337 G HA3 -0.028 3.932 3.960 0.001 0.000 0.215 337 G C 1.747 176.618 174.900 -0.050 0.000 1.131 337 G CA 0.534 45.656 45.100 0.037 0.000 0.785 337 G HN 0.615 nan 8.290 nan 0.000 0.539 338 A N 0.901 123.697 122.820 -0.041 0.000 1.873 338 A HA 0.024 4.345 4.320 0.001 0.000 0.218 338 A C 2.028 179.555 177.584 -0.095 0.000 1.193 338 A CA 1.090 53.120 52.037 -0.013 0.000 0.629 338 A CB -0.360 18.712 19.000 0.119 0.000 0.826 338 A HN 0.357 nan 8.150 nan 0.000 0.447 339 L N -0.780 120.307 121.223 -0.226 0.000 2.685 339 L HA 0.188 4.528 4.340 0.001 0.000 0.233 339 L C 0.692 177.446 176.870 -0.194 0.000 1.173 339 L CA -0.313 54.395 54.840 -0.220 0.000 0.961 339 L CB -0.105 41.758 42.059 -0.326 0.000 1.217 339 L HN 0.242 nan 8.230 nan 0.000 0.478 340 R N -0.288 120.102 120.500 -0.183 0.000 2.691 340 R HA 0.720 5.061 4.340 0.001 0.000 0.259 340 R C 0.361 176.616 176.300 -0.076 0.000 1.048 340 R CA -0.063 55.944 56.100 -0.155 0.000 1.086 340 R CB 1.247 31.421 30.300 -0.211 0.000 1.166 340 R HN 0.109 nan 8.270 nan 0.000 0.526 341 G N 0.000 108.769 108.800 -0.051 0.000 5.446 341 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 341 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 341 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 341 G HN 0.000 nan 8.290 nan 0.000 0.925