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 3dq2_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.281 176.300 -0.032 0.000 2.045 -2 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 -2 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 -1 P HA -0.088 nan 4.420 nan 0.000 0.226 -1 P C 1.229 178.511 177.300 -0.031 0.000 1.146 -1 P CA 0.742 63.826 63.100 -0.027 0.000 0.773 -1 P CB 0.319 32.005 31.700 -0.023 0.000 0.772 0 M N -1.301 118.277 119.600 -0.037 0.000 2.384 0 M HA 0.018 4.516 4.480 0.031 0.000 0.258 0 M C 1.603 177.873 176.300 -0.050 0.000 1.130 0 M CA 1.544 56.819 55.300 -0.043 0.000 1.187 0 M CB -0.888 31.684 32.600 -0.047 0.000 1.307 0 M HN -0.369 nan 8.290 nan 0.000 0.468 1 V N 0.690 120.567 119.914 -0.061 0.000 3.284 1 V HA -0.185 3.954 4.120 0.031 0.000 0.273 1 V C 2.280 178.348 176.094 -0.043 0.000 1.178 1 V CA 1.687 63.946 62.300 -0.069 0.000 1.177 1 V CB -1.393 30.379 31.823 -0.086 0.000 0.793 1 V HN 0.647 nan 8.190 nan 0.000 0.536 2 S N -1.075 114.605 115.700 -0.034 0.000 2.404 2 S HA -0.049 4.439 4.470 0.031 0.000 0.223 2 S C 1.985 176.574 174.600 -0.018 0.000 1.040 2 S CA 0.978 59.164 58.200 -0.023 0.000 0.957 2 S CB 0.107 63.292 63.200 -0.024 0.000 0.826 2 S HN 0.663 nan 8.310 nan 0.000 0.491 3 K N 0.584 120.970 120.400 -0.024 0.000 1.992 3 K HA 0.024 4.363 4.320 0.031 0.000 0.210 3 K C 2.183 178.775 176.600 -0.014 0.000 1.036 3 K CA 1.234 57.503 56.287 -0.029 0.000 0.946 3 K CB -1.053 31.426 32.500 -0.035 0.000 0.742 3 K HN 0.318 nan 8.250 nan 0.000 0.442 4 G N 1.682 110.487 108.800 0.008 0.000 2.529 4 G HA2 -0.337 3.642 3.960 0.031 0.000 0.219 4 G HA3 -0.337 3.642 3.960 0.031 0.000 0.219 4 G C 1.447 176.461 174.900 0.190 0.000 1.177 4 G CA 1.110 46.261 45.100 0.084 0.000 0.773 4 G HN 0.574 nan 8.290 nan 0.000 0.573 5 E N 0.420 120.682 120.200 0.103 0.000 2.097 5 E HA -0.204 4.165 4.350 0.031 0.000 0.196 5 E C 2.288 178.981 176.600 0.155 0.000 1.000 5 E CA 1.350 57.827 56.400 0.127 0.000 0.804 5 E CB -0.232 29.480 29.700 0.020 0.000 0.740 5 E HN 0.651 nan 8.360 nan 0.000 0.454 6 E N 0.014 120.249 120.200 0.059 0.000 2.265 6 E HA -0.135 4.233 4.350 0.031 0.000 0.196 6 E C 2.086 178.660 176.600 -0.043 0.000 0.996 6 E CA 0.310 56.714 56.400 0.007 0.000 0.832 6 E CB 0.023 29.704 29.700 -0.031 0.000 0.756 6 E HN 0.304 nan 8.360 nan 0.000 0.491 7 L N -0.506 120.663 121.223 -0.090 0.000 2.478 7 L HA -0.047 4.312 4.340 0.031 0.000 0.223 7 L C 0.872 177.456 176.870 -0.476 0.000 1.140 7 L CA 0.453 55.066 54.840 -0.378 0.000 0.842 7 L CB 0.111 41.793 42.059 -0.628 0.000 0.953 7 L HN 0.164 nan 8.230 nan 0.000 0.452 8 F N -1.967 118.012 119.950 0.049 0.000 2.688 8 F HA 0.047 4.587 4.527 0.023 0.000 0.310 8 F C 2.226 178.081 175.800 0.091 0.000 1.098 8 F CA 0.173 58.233 58.000 0.100 0.000 1.228 8 F CB -0.160 38.864 39.000 0.040 0.000 1.042 8 F HN -0.029 nan 8.300 nan 0.000 0.557 9 T N -2.454 112.195 114.554 0.158 0.000 3.051 9 T HA 0.232 4.601 4.350 0.031 0.000 0.269 9 T C 1.162 175.931 174.700 0.115 0.000 1.127 9 T CA 0.827 62.996 62.100 0.114 0.000 1.107 9 T CB -0.262 68.642 68.868 0.060 0.000 0.898 9 T HN 0.202 nan 8.240 nan 0.000 0.517 10 G N 0.339 109.217 108.800 0.130 0.000 3.251 10 G HA2 0.563 4.542 3.960 0.031 0.000 0.248 10 G HA3 0.563 4.542 3.960 0.031 0.000 0.248 10 G C -1.131 173.877 174.900 0.180 0.000 1.320 10 G CA -0.774 44.408 45.100 0.137 0.000 0.982 10 G HN 0.201 nan 8.290 nan 0.000 0.575 11 V N 0.314 120.314 119.914 0.144 0.000 2.508 11 V HA 0.365 4.504 4.120 0.031 0.000 0.281 11 V C -0.081 176.088 176.094 0.124 0.000 1.041 11 V CA -0.240 62.137 62.300 0.128 0.000 1.016 11 V CB 0.974 32.841 31.823 0.073 0.000 0.984 11 V HN 0.365 nan 8.190 nan 0.000 0.478 12 V N 7.948 127.960 119.914 0.163 0.000 2.448 12 V HA 0.404 4.542 4.120 0.031 0.000 0.295 12 V C -2.199 173.945 176.094 0.084 0.000 1.025 12 V CA -1.878 60.545 62.300 0.205 0.000 0.859 12 V CB 2.098 34.188 31.823 0.444 0.000 0.988 12 V HN 0.742 nan 8.190 nan 0.000 0.431 13 P HA 0.392 nan 4.420 nan 0.000 0.271 13 P C -0.847 176.448 177.300 -0.010 0.000 1.218 13 P CA -0.007 63.091 63.100 -0.004 0.000 0.780 13 P CB 1.043 32.747 31.700 0.006 0.000 0.901 14 I N 2.327 122.856 120.570 -0.070 0.000 2.498 14 I HA 0.378 4.567 4.170 0.031 0.000 0.290 14 I C -0.417 175.660 176.117 -0.068 0.000 1.032 14 I CA -0.980 60.282 61.300 -0.063 0.000 1.073 14 I CB 2.017 39.945 38.000 -0.121 0.000 1.251 14 I HN 0.142 nan 8.210 nan 0.000 0.426 15 L N 7.371 128.576 121.223 -0.031 0.000 2.365 15 L HA 0.728 5.087 4.340 0.031 0.000 0.273 15 L C -1.062 175.821 176.870 0.022 0.000 1.000 15 L CA -0.501 54.324 54.840 -0.025 0.000 0.819 15 L CB 2.006 44.058 42.059 -0.012 0.000 1.284 15 L HN 0.301 nan 8.230 nan 0.000 0.418 16 V N 3.682 123.621 119.914 0.042 0.000 2.656 16 V HA 0.683 4.822 4.120 0.031 0.000 0.307 16 V C -0.905 175.280 176.094 0.152 0.000 1.051 16 V CA -0.688 61.703 62.300 0.151 0.000 0.893 16 V CB 1.990 34.001 31.823 0.313 0.000 0.999 16 V HN 0.685 nan 8.190 nan 0.000 0.426 17 E N 3.788 124.088 120.200 0.167 0.000 2.256 17 E HA 0.605 4.974 4.350 0.031 0.000 0.268 17 E C -1.410 175.297 176.600 0.180 0.000 0.877 17 E CA -0.509 55.978 56.400 0.146 0.000 0.757 17 E CB 3.222 32.975 29.700 0.089 0.000 1.183 17 E HN 0.605 nan 8.360 nan 0.000 0.418 18 L N 2.237 123.578 121.223 0.197 0.000 2.409 18 L HA 0.457 4.816 4.340 0.031 0.000 0.272 18 L C -1.347 175.541 176.870 0.031 0.000 0.980 18 L CA -0.576 54.363 54.840 0.166 0.000 0.826 18 L CB 1.622 43.884 42.059 0.339 0.000 1.268 18 L HN 0.260 nan 8.230 nan 0.000 0.407 19 D N 3.798 124.156 120.400 -0.069 0.000 2.303 19 D HA 0.624 5.282 4.640 0.031 0.000 0.236 19 D C -0.321 175.761 176.300 -0.363 0.000 1.068 19 D CA 0.051 53.943 54.000 -0.180 0.000 0.830 19 D CB 2.210 42.947 40.800 -0.105 0.000 1.109 19 D HN 0.711 nan 8.370 nan 0.000 0.496 20 G N 0.902 109.259 108.800 -0.738 0.000 2.563 20 G HA2 0.491 4.470 3.960 0.031 0.000 0.302 20 G HA3 0.491 4.470 3.960 0.031 0.000 0.302 20 G C -1.445 172.913 174.900 -0.904 0.000 1.301 20 G CA -0.485 43.947 45.100 -1.114 0.000 0.965 20 G HN 0.284 nan 8.290 nan 0.000 0.480 21 D N 0.697 120.816 120.400 -0.468 0.000 2.470 21 D HA 0.320 4.979 4.640 0.031 0.000 0.233 21 D C -1.345 174.957 176.300 0.003 0.000 1.372 21 D CA -0.221 53.691 54.000 -0.146 0.000 0.994 21 D CB 1.929 42.664 40.800 -0.108 0.000 1.377 21 D HN 0.186 nan 8.370 nan 0.000 0.586 22 V N 4.594 124.601 119.914 0.155 0.000 2.350 22 V HA 0.308 4.447 4.120 0.031 0.000 0.285 22 V C 0.370 176.586 176.094 0.203 0.000 1.014 22 V CA -0.720 61.674 62.300 0.158 0.000 0.831 22 V CB 1.010 32.850 31.823 0.029 0.000 1.000 22 V HN 0.676 nan 8.190 nan 0.000 0.433 23 N N 4.128 122.946 118.700 0.197 0.000 2.735 23 N HA -0.214 4.545 4.740 0.031 0.000 0.248 23 N C 1.180 176.664 175.510 -0.044 0.000 1.083 23 N CA 1.804 54.938 53.050 0.140 0.000 0.703 23 N CB -1.044 37.586 38.487 0.239 0.000 1.005 23 N HN 1.415 nan 8.380 nan 0.000 0.550 24 G N -1.875 106.899 108.800 -0.043 0.000 2.205 24 G HA2 -0.336 3.643 3.960 0.031 0.000 0.261 24 G HA3 -0.336 3.643 3.960 0.031 0.000 0.261 24 G C -0.255 174.538 174.900 -0.177 0.000 0.980 24 G CA 0.391 45.414 45.100 -0.129 0.000 0.632 24 G HN 0.673 nan 8.290 nan 0.000 0.533 25 H N 1.512 120.611 119.070 0.049 0.000 2.864 25 H HA 0.375 4.950 4.556 0.031 0.000 0.281 25 H C 0.539 175.961 175.328 0.156 0.000 1.093 25 H CA 0.302 56.393 56.048 0.073 0.000 1.453 25 H CB 0.584 30.368 29.762 0.037 0.000 1.462 25 H HN 0.349 nan 8.280 nan 0.000 0.480 26 K N 3.389 123.911 120.400 0.204 0.000 2.110 26 K HA 0.479 4.817 4.320 0.031 0.000 0.263 26 K C -0.560 176.188 176.600 0.247 0.000 0.975 26 K CA -0.601 55.756 56.287 0.117 0.000 0.895 26 K CB 1.460 33.967 32.500 0.012 0.000 1.060 26 K HN 0.421 nan 8.250 nan 0.000 0.448 27 F N -2.615 117.324 119.950 -0.019 0.000 2.719 27 F HA 0.498 5.045 4.527 0.033 0.000 0.309 27 F C -1.268 174.531 175.800 -0.002 0.000 1.138 27 F CA -0.994 56.996 58.000 -0.017 0.000 0.943 27 F CB 1.183 40.150 39.000 -0.054 0.000 1.304 27 F HN 0.254 nan 8.300 nan 0.000 0.445 28 S N 1.008 116.810 115.700 0.171 0.000 2.542 28 S HA 0.872 5.361 4.470 0.031 0.000 0.293 28 S C -1.354 173.398 174.600 0.254 0.000 1.089 28 S CA -0.807 57.464 58.200 0.119 0.000 0.961 28 S CB 2.148 65.392 63.200 0.074 0.000 1.062 28 S HN 0.655 nan 8.310 nan 0.000 0.483 29 V N 1.926 122.000 119.914 0.268 0.000 2.709 29 V HA 0.605 4.743 4.120 0.031 0.000 0.308 29 V C -0.478 175.762 176.094 0.244 0.000 1.062 29 V CA -0.608 61.892 62.300 0.333 0.000 0.901 29 V CB 2.180 34.298 31.823 0.491 0.000 1.003 29 V HN 0.870 nan 8.190 nan 0.000 0.425 30 S N 2.039 117.857 115.700 0.197 0.000 2.472 30 S HA 0.877 5.366 4.470 0.031 0.000 0.303 30 S C 0.149 174.790 174.600 0.068 0.000 1.099 30 S CA -0.457 57.814 58.200 0.118 0.000 1.077 30 S CB 1.872 65.113 63.200 0.067 0.000 1.031 30 S HN 1.151 nan 8.310 nan 0.000 0.487 31 G N 1.361 110.152 108.800 -0.015 0.000 2.612 31 G HA2 0.709 4.688 3.960 0.031 0.000 0.298 31 G HA3 0.709 4.688 3.960 0.031 0.000 0.298 31 G C -1.676 173.039 174.900 -0.307 0.000 1.336 31 G CA -0.742 44.153 45.100 -0.342 0.000 0.953 31 G HN 0.597 nan 8.290 nan 0.000 0.482 32 E N -0.386 119.571 120.200 -0.405 0.000 2.356 32 E HA 0.713 5.082 4.350 0.031 0.000 0.275 32 E C -0.066 176.349 176.600 -0.308 0.000 0.904 32 E CA -0.870 55.370 56.400 -0.267 0.000 0.757 32 E CB 2.721 32.314 29.700 -0.178 0.000 1.232 32 E HN 0.935 nan 8.360 nan 0.000 0.442 33 G N 1.305 109.965 108.800 -0.233 0.000 2.435 33 G HA2 0.371 4.350 3.960 0.031 0.000 0.228 33 G HA3 0.371 4.350 3.960 0.031 0.000 0.228 33 G C -1.650 173.134 174.900 -0.195 0.000 1.198 33 G CA -0.530 44.434 45.100 -0.226 0.000 0.948 33 G HN 0.614 nan 8.290 nan 0.000 0.487 34 E N -1.233 118.829 120.200 -0.230 0.000 2.392 34 E HA 0.605 4.974 4.350 0.031 0.000 0.279 34 E C -0.655 175.712 176.600 -0.388 0.000 0.964 34 E CA -0.876 55.378 56.400 -0.243 0.000 0.777 34 E CB 1.801 31.416 29.700 -0.141 0.000 1.249 34 E HN 1.163 nan 8.360 nan 0.000 0.449 35 G N 0.604 109.069 108.800 -0.559 0.000 2.495 35 G HA2 0.483 4.462 3.960 0.031 0.000 0.318 35 G HA3 0.483 4.462 3.960 0.031 0.000 0.318 35 G C -1.489 173.333 174.900 -0.129 0.000 1.257 35 G CA -0.482 44.104 45.100 -0.857 0.000 0.962 35 G HN 0.449 nan 8.290 nan 0.000 0.483 36 D N 1.202 121.660 120.400 0.097 0.000 2.363 36 D HA 0.439 5.098 4.640 0.031 0.000 0.258 36 D C 1.172 177.689 176.300 0.361 0.000 1.259 36 D CA -0.086 54.094 54.000 0.300 0.000 0.921 36 D CB 1.152 42.112 40.800 0.267 0.000 1.201 36 D HN 0.368 nan 8.370 nan 0.000 0.524 37 A N 1.836 124.936 122.820 0.466 0.000 2.019 37 A HA -0.133 4.205 4.320 0.031 0.000 0.219 37 A C 2.005 179.659 177.584 0.117 0.000 1.164 37 A CA 1.632 53.862 52.037 0.321 0.000 0.644 37 A CB -0.384 18.778 19.000 0.269 0.000 0.805 37 A HN 0.511 nan 8.150 nan 0.000 0.449 38 T N -0.959 113.610 114.554 0.025 0.000 2.737 38 T HA -0.188 4.181 4.350 0.031 0.000 0.269 38 T C 1.158 175.525 174.700 -0.556 0.000 1.040 38 T CA 1.981 63.886 62.100 -0.324 0.000 1.142 38 T CB -0.438 68.082 68.868 -0.580 0.000 0.861 38 T HN 0.710 nan 8.240 nan 0.000 0.456 39 Y N -0.050 120.327 120.300 0.129 0.000 2.458 39 Y HA 0.458 5.027 4.550 0.032 0.000 0.256 39 Y C 1.751 177.756 175.900 0.174 0.000 1.159 39 Y CA -0.515 57.667 58.100 0.136 0.000 1.261 39 Y CB -0.162 38.390 38.460 0.152 0.000 1.119 39 Y HN 0.233 nan 8.280 nan 0.000 0.524 40 G N 1.435 110.368 108.800 0.221 0.000 2.249 40 G HA2 -0.361 3.618 3.960 0.031 0.000 0.273 40 G HA3 -0.361 3.618 3.960 0.031 0.000 0.273 40 G C 0.069 175.066 174.900 0.161 0.000 1.036 40 G CA 0.507 45.706 45.100 0.166 0.000 0.824 40 G HN 0.406 nan 8.290 nan 0.000 0.504 41 K N -0.497 119.988 120.400 0.142 0.000 2.182 41 K HA 0.799 5.138 4.320 0.031 0.000 0.262 41 K C -0.348 176.130 176.600 -0.204 0.000 0.957 41 K CA -0.957 55.248 56.287 -0.135 0.000 0.842 41 K CB 0.802 33.290 32.500 -0.020 0.000 1.099 41 K HN 0.108 nan 8.250 nan 0.000 0.438 42 L N 2.420 123.442 121.223 -0.335 0.000 2.422 42 L HA 0.461 4.820 4.340 0.031 0.000 0.264 42 L C -0.978 175.725 176.870 -0.277 0.000 0.984 42 L CA -0.450 54.212 54.840 -0.297 0.000 0.819 42 L CB 2.686 44.613 42.059 -0.220 0.000 1.330 42 L HN 0.667 nan 8.230 nan 0.000 0.410 43 T N 3.653 118.060 114.554 -0.244 0.000 2.881 43 T HA 0.788 5.156 4.350 0.031 0.000 0.291 43 T C -0.818 173.754 174.700 -0.213 0.000 0.990 43 T CA -0.365 61.615 62.100 -0.200 0.000 0.976 43 T CB 0.879 69.644 68.868 -0.172 0.000 0.970 43 T HN 0.265 nan 8.240 nan 0.000 0.438 44 L N 2.550 123.645 121.223 -0.213 0.000 2.409 44 L HA 0.661 5.020 4.340 0.031 0.000 0.262 44 L C -0.462 176.149 176.870 -0.431 0.000 0.992 44 L CA -0.931 53.680 54.840 -0.382 0.000 0.817 44 L CB 2.610 44.408 42.059 -0.436 0.000 1.350 44 L HN 0.351 nan 8.230 nan 0.000 0.411 45 K N 1.888 121.936 120.400 -0.588 0.000 2.397 45 K HA 0.674 5.013 4.320 0.031 0.000 0.253 45 K C -1.832 174.347 176.600 -0.701 0.000 0.932 45 K CA -0.451 55.555 56.287 -0.468 0.000 0.795 45 K CB 1.462 33.816 32.500 -0.244 0.000 1.159 45 K HN 0.324 nan 8.250 nan 0.000 0.424 46 F N 3.920 123.736 119.950 -0.224 0.000 2.522 46 F HA 0.550 5.094 4.527 0.029 0.000 0.324 46 F C -0.028 175.703 175.800 -0.115 0.000 1.077 46 F CA -0.828 57.030 58.000 -0.236 0.000 0.944 46 F CB 1.559 40.320 39.000 -0.399 0.000 1.175 46 F HN 0.221 nan 8.300 nan 0.000 0.468 47 I N 2.011 122.715 120.570 0.223 0.000 2.499 47 I HA 0.230 4.419 4.170 0.031 0.000 0.288 47 I C -0.953 175.405 176.117 0.402 0.000 1.048 47 I CA -0.736 60.724 61.300 0.267 0.000 1.062 47 I CB 1.897 39.971 38.000 0.124 0.000 1.238 47 I HN 0.573 nan 8.210 nan 0.000 0.426 48 C N 5.167 124.780 119.300 0.521 0.000 2.619 48 C HA 0.177 4.656 4.460 0.031 0.000 0.389 48 C C 1.824 176.960 174.990 0.243 0.000 1.314 48 C CA 0.091 59.341 59.018 0.386 0.000 1.678 48 C CB -0.712 27.225 27.740 0.328 0.000 2.398 48 C HN 0.966 nan 8.230 nan 0.000 0.582 49 T N 0.610 115.283 114.554 0.199 0.000 3.081 49 T HA -0.029 4.340 4.350 0.031 0.000 0.250 49 T C 1.231 175.998 174.700 0.112 0.000 1.100 49 T CA 1.048 63.229 62.100 0.135 0.000 1.038 49 T CB -0.266 68.670 68.868 0.112 0.000 0.962 49 T HN 0.819 nan 8.240 nan 0.000 0.516 50 T N -2.332 112.300 114.554 0.130 0.000 3.040 50 T HA 0.619 4.988 4.350 0.031 0.000 0.250 50 T C 1.350 176.108 174.700 0.096 0.000 1.058 50 T CA 0.284 62.449 62.100 0.108 0.000 0.988 50 T CB 0.267 69.210 68.868 0.126 0.000 0.993 50 T HN 0.808 nan 8.240 nan 0.000 0.519 51 G N 1.609 110.471 108.800 0.103 0.000 2.254 51 G HA2 -0.034 3.945 3.960 0.031 0.000 0.193 51 G HA3 -0.034 3.945 3.960 0.031 0.000 0.193 51 G C -1.153 173.796 174.900 0.081 0.000 1.233 51 G CA -0.526 44.624 45.100 0.082 0.000 1.290 51 G HN 0.538 nan 8.290 nan 0.000 0.517 52 K N 0.724 121.148 120.400 0.041 0.000 2.339 52 K HA 0.552 4.891 4.320 0.031 0.000 0.286 52 K C 0.046 176.609 176.600 -0.063 0.000 1.050 52 K CA -0.585 55.703 56.287 0.002 0.000 0.956 52 K CB 0.800 33.280 32.500 -0.034 0.000 0.990 52 K HN 0.519 nan 8.250 nan 0.000 0.475 53 L N 8.244 129.387 121.223 -0.134 0.000 2.477 53 L HA 0.130 4.489 4.340 0.031 0.000 0.272 53 L C -1.735 174.908 176.870 -0.379 0.000 1.157 53 L CA -0.994 53.596 54.840 -0.417 0.000 0.889 53 L CB 0.851 42.459 42.059 -0.752 0.000 1.158 53 L HN 0.680 nan 8.230 nan 0.000 0.473 54 P HA 0.006 nan 4.420 nan 0.000 0.249 54 P C -0.308 176.634 177.300 -0.597 0.000 1.229 54 P CA 0.439 63.305 63.100 -0.391 0.000 0.788 54 P CB 0.062 31.543 31.700 -0.366 0.000 1.072 55 V N -5.014 114.464 119.914 -0.726 0.000 3.126 55 V HA 0.728 4.867 4.120 0.031 0.000 0.314 55 V C -3.147 172.605 176.094 -0.570 0.000 1.138 55 V CA -3.380 58.469 62.300 -0.752 0.000 1.034 55 V CB 1.335 32.784 31.823 -0.624 0.000 1.075 55 V HN -0.344 nan 8.190 nan 0.000 0.442 56 P HA 0.208 nan 4.420 nan 0.000 0.271 56 P C -0.165 177.076 177.300 -0.099 0.000 1.216 56 P CA 0.190 63.204 63.100 -0.144 0.000 0.771 56 P CB 0.384 32.022 31.700 -0.104 0.000 0.864 57 W N 4.405 125.772 121.300 0.111 0.000 2.321 57 W HA -0.148 4.530 4.660 0.030 0.000 0.306 57 W C -0.668 175.929 176.519 0.130 0.000 1.217 57 W CA 1.597 59.039 57.345 0.162 0.000 1.257 57 W CB -2.433 27.217 29.460 0.317 0.000 1.145 57 W HN 0.542 nan 8.180 nan 0.000 0.509 58 P HA -0.187 nan 4.420 nan 0.000 0.219 58 P C 1.629 179.106 177.300 0.295 0.000 1.146 58 P CA 2.735 66.036 63.100 0.335 0.000 0.808 58 P CB -0.539 31.318 31.700 0.263 0.000 0.779 59 T N -3.675 110.914 114.554 0.059 0.000 3.007 59 T HA -0.047 4.322 4.350 0.031 0.000 0.270 59 T C 1.447 176.343 174.700 0.326 0.000 1.107 59 T CA 0.926 63.117 62.100 0.152 0.000 1.118 59 T CB -0.958 67.917 68.868 0.012 0.000 0.889 59 T HN 0.088 nan 8.240 nan 0.000 0.506 60 L N 0.189 121.481 121.223 0.116 0.000 2.616 60 L HA 0.266 4.625 4.340 0.031 0.000 0.229 60 L C 2.464 179.166 176.870 -0.281 0.000 1.110 60 L CA -0.172 54.531 54.840 -0.228 0.000 0.884 60 L CB -0.087 41.585 42.059 -0.645 0.000 1.115 60 L HN 0.085 nan 8.230 nan 0.000 0.481 61 V N 0.751 120.704 119.914 0.065 0.000 2.250 61 V HA -0.354 3.785 4.120 0.031 0.000 0.250 61 V C 2.762 178.865 176.094 0.014 0.000 1.060 61 V CA 2.850 65.164 62.300 0.023 0.000 1.030 61 V CB -1.003 30.693 31.823 -0.211 0.000 0.643 61 V HN 0.684 nan 8.190 nan 0.000 0.445 62 T N -3.665 110.958 114.554 0.116 0.000 2.915 62 T HA -0.157 4.212 4.350 0.031 0.000 0.269 62 T C 1.704 176.480 174.700 0.127 0.000 1.071 62 T CA 1.746 63.924 62.100 0.131 0.000 1.132 62 T CB -0.455 68.597 68.868 0.307 0.000 0.878 62 T HN 0.469 nan 8.240 nan 0.000 0.479 63 T N 1.316 115.881 114.554 0.020 0.000 2.851 63 T HA 0.241 4.610 4.350 0.031 0.000 0.262 63 T C 0.466 175.177 174.700 0.018 0.000 1.043 63 T CA 0.307 62.385 62.100 -0.035 0.000 1.140 63 T CB -0.348 68.397 68.868 -0.206 0.000 0.872 63 T HN 0.274 nan 8.240 nan 0.000 0.446 69 M N -0.621 118.966 119.600 -0.021 0.000 2.446 69 M HA -0.145 4.353 4.480 0.031 0.000 0.263 69 M C 2.271 178.283 176.300 -0.480 0.000 1.066 69 M CA 1.617 56.631 55.300 -0.476 0.000 1.087 69 M CB -0.454 31.339 32.600 -1.346 0.000 1.406 69 M HN 0.809 nan 8.290 nan 0.000 0.459 70 C N -1.098 118.081 119.300 -0.201 0.000 2.437 70 C HA -0.061 4.418 4.460 0.031 0.000 0.283 70 C C 1.930 176.496 174.990 -0.707 0.000 1.424 70 C CA -0.123 58.671 59.018 -0.372 0.000 1.782 70 C CB -1.927 25.585 27.740 -0.380 0.000 1.833 70 C HN 0.384 nan 8.230 nan 0.000 0.532 71 F N 2.037 121.910 119.950 -0.129 0.000 2.797 71 F HA 0.441 4.990 4.527 0.036 0.000 0.302 71 F C 1.791 177.558 175.800 -0.056 0.000 1.130 71 F CA 0.132 58.100 58.000 -0.053 0.000 1.387 71 F CB -0.685 38.341 39.000 0.044 0.000 1.107 71 F HN 0.196 nan 8.300 nan 0.000 0.577 72 A N 1.263 124.094 122.820 0.019 0.000 2.498 72 A HA 0.124 4.462 4.320 0.031 0.000 0.239 72 A C 0.762 178.377 177.584 0.050 0.000 1.068 72 A CA -0.381 51.642 52.037 -0.023 0.000 0.766 72 A CB 0.034 19.023 19.000 -0.019 0.000 1.003 72 A HN 0.394 nan 8.150 nan 0.000 0.497 73 R N 2.095 122.581 120.500 -0.023 0.000 2.242 73 R HA 0.249 4.608 4.340 0.031 0.000 0.334 73 R C -1.597 174.647 176.300 -0.093 0.000 1.071 73 R CA -0.014 56.081 56.100 -0.008 0.000 0.922 73 R CB 0.031 30.320 30.300 -0.019 0.000 1.023 73 R HN 0.663 nan 8.270 nan 0.000 0.458 74 Y N 6.535 126.786 120.300 -0.082 0.000 2.383 74 Y HA 0.268 4.839 4.550 0.036 0.000 0.344 74 Y C -1.693 174.119 175.900 -0.147 0.000 0.986 74 Y CA -2.225 55.807 58.100 -0.113 0.000 1.175 74 Y CB 1.169 39.569 38.460 -0.101 0.000 1.152 74 Y HN 0.605 nan 8.280 nan 0.000 0.511 75 P HA -0.100 nan 4.420 nan 0.000 0.266 75 P C 0.542 177.753 177.300 -0.148 0.000 1.193 75 P CA 0.391 63.392 63.100 -0.164 0.000 0.770 75 P CB 0.810 32.287 31.700 -0.372 0.000 0.836 76 D N 1.547 121.916 120.400 -0.051 0.000 2.149 76 D HA -0.278 4.381 4.640 0.031 0.000 0.194 76 D C 1.518 177.803 176.300 -0.025 0.000 1.001 76 D CA 1.374 55.361 54.000 -0.021 0.000 0.849 76 D CB -0.207 40.606 40.800 0.021 0.000 0.939 76 D HN 0.597 nan 8.370 nan 0.000 0.449 77 H N -0.790 118.285 119.070 0.008 0.000 2.561 77 H HA -0.014 4.562 4.556 0.033 0.000 0.278 77 H C 1.059 176.400 175.328 0.021 0.000 1.014 77 H CA 0.656 56.709 56.048 0.008 0.000 1.211 77 H CB -0.214 29.556 29.762 0.012 0.000 1.365 77 H HN 0.334 nan 8.280 nan 0.000 0.594 78 M N 0.292 119.719 119.600 -0.289 0.000 2.416 78 M HA 0.159 4.658 4.480 0.031 0.000 0.337 78 M C 1.345 177.602 176.300 -0.071 0.000 1.074 78 M CA -0.133 55.108 55.300 -0.098 0.000 0.968 78 M CB 0.804 33.335 32.600 -0.115 0.000 1.472 78 M HN -0.001 nan 8.290 nan 0.000 0.539 79 K N 0.655 120.985 120.400 -0.117 0.000 2.280 79 K HA -0.127 4.212 4.320 0.031 0.000 0.202 79 K C 1.382 177.832 176.600 -0.249 0.000 1.047 79 K CA 1.120 57.319 56.287 -0.145 0.000 0.942 79 K CB 0.053 32.493 32.500 -0.100 0.000 0.739 79 K HN 0.428 nan 8.250 nan 0.000 0.457 80 Q N -0.423 119.182 119.800 -0.324 0.000 2.541 80 Q HA -0.092 4.267 4.340 0.031 0.000 0.215 80 Q C 0.766 176.497 176.000 -0.448 0.000 0.977 80 Q CA 0.723 56.294 55.803 -0.386 0.000 0.934 80 Q CB 0.196 28.691 28.738 -0.405 0.000 0.988 80 Q HN 0.345 nan 8.270 nan 0.000 0.521 81 H N -1.006 117.948 119.070 -0.192 0.000 2.586 81 H HA 0.101 4.676 4.556 0.031 0.000 0.273 81 H C -0.228 174.885 175.328 -0.358 0.000 0.997 81 H CA 0.054 55.970 56.048 -0.219 0.000 1.177 81 H CB 0.464 30.054 29.762 -0.286 0.000 1.471 81 H HN 0.091 nan 8.280 nan 0.000 0.538 82 D N 0.808 120.890 120.400 -0.531 0.000 2.522 82 D HA -0.054 4.605 4.640 0.031 0.000 0.218 82 D C 1.089 177.145 176.300 -0.408 0.000 1.149 82 D CA -0.484 52.979 54.000 -0.895 0.000 0.981 82 D CB -0.437 39.675 40.800 -1.147 0.000 1.041 82 D HN 0.056 nan 8.370 nan 0.000 0.518 83 F N 3.096 122.748 119.950 -0.496 0.000 2.126 83 F HA -0.191 4.359 4.527 0.038 0.000 0.299 83 F C 1.191 176.726 175.800 -0.441 0.000 1.096 83 F CA 1.522 59.219 58.000 -0.504 0.000 1.255 83 F CB -0.194 38.395 39.000 -0.684 0.000 0.997 83 F HN 0.217 nan 8.300 nan 0.000 0.479 84 F N 0.951 120.781 119.950 -0.200 0.000 2.102 84 F HA -0.123 4.421 4.527 0.028 0.000 0.298 84 F C 2.384 178.062 175.800 -0.203 0.000 1.105 84 F CA 1.689 59.543 58.000 -0.243 0.000 1.239 84 F CB -1.056 37.899 39.000 -0.074 0.000 0.991 84 F HN -0.142 nan 8.300 nan 0.000 0.474 85 K N 0.222 120.549 120.400 -0.121 0.000 2.097 85 K HA -0.123 4.216 4.320 0.031 0.000 0.205 85 K C 2.322 178.881 176.600 -0.068 0.000 1.050 85 K CA 1.480 57.683 56.287 -0.140 0.000 0.938 85 K CB -0.431 31.920 32.500 -0.248 0.000 0.718 85 K HN 0.316 nan 8.250 nan 0.000 0.442 86 S N 1.053 116.631 115.700 -0.204 0.000 2.399 86 S HA -0.117 4.372 4.470 0.031 0.000 0.231 86 S C 2.109 176.595 174.600 -0.189 0.000 1.022 86 S CA 1.044 59.129 58.200 -0.192 0.000 0.983 86 S CB -0.203 62.854 63.200 -0.238 0.000 0.803 86 S HN 0.271 nan 8.310 nan 0.000 0.480 87 A N 0.972 123.617 122.820 -0.291 0.000 2.239 87 A HA 0.361 4.700 4.320 0.031 0.000 0.209 87 A C 0.967 178.567 177.584 0.027 0.000 1.171 87 A CA 0.306 52.236 52.037 -0.179 0.000 0.768 87 A CB -0.383 18.443 19.000 -0.290 0.000 0.790 87 A HN 0.504 nan 8.150 nan 0.000 0.478 88 M N -0.275 119.385 119.600 0.100 0.000 2.342 88 M HA 0.265 4.764 4.480 0.031 0.000 0.332 88 M C -1.780 174.581 176.300 0.101 0.000 1.166 88 M CA -2.567 52.861 55.300 0.212 0.000 1.086 88 M CB 0.631 33.508 32.600 0.463 0.000 1.541 88 M HN -0.073 nan 8.290 nan 0.000 0.462 89 P HA -0.005 nan 4.420 nan 0.000 0.236 89 P C 0.355 177.771 177.300 0.194 0.000 1.177 89 P CA 0.947 64.164 63.100 0.195 0.000 0.773 89 P CB 0.299 31.992 31.700 -0.011 0.000 0.878 90 E N 0.423 120.685 120.200 0.103 0.000 2.153 90 E HA 0.134 4.503 4.350 0.031 0.000 0.194 90 E C 1.453 178.096 176.600 0.070 0.000 0.988 90 E CA 1.196 57.642 56.400 0.076 0.000 0.811 90 E CB -0.751 28.980 29.700 0.052 0.000 0.746 90 E HN 0.328 nan 8.360 nan 0.000 0.466 91 G N -0.516 108.330 108.800 0.076 0.000 2.548 91 G HA2 -0.057 3.922 3.960 0.031 0.000 0.208 91 G HA3 -0.057 3.922 3.960 0.031 0.000 0.208 91 G C -1.148 173.799 174.900 0.077 0.000 1.308 91 G CA -0.517 44.584 45.100 0.001 0.000 0.924 91 G HN 0.315 nan 8.290 nan 0.000 0.540 92 Y N -3.189 117.182 120.300 0.118 0.000 2.597 92 Y HA 0.739 5.305 4.550 0.027 0.000 0.340 92 Y C -0.253 175.756 175.900 0.182 0.000 1.097 92 Y CA -1.533 56.670 58.100 0.171 0.000 1.037 92 Y CB 0.978 39.596 38.460 0.263 0.000 1.305 92 Y HN 0.801 nan 8.280 nan 0.000 0.463 93 V N 2.710 122.871 119.914 0.412 0.000 2.439 93 V HA 0.387 4.526 4.120 0.031 0.000 0.282 93 V C -0.467 175.878 176.094 0.417 0.000 1.039 93 V CA -0.484 62.002 62.300 0.310 0.000 0.913 93 V CB 1.265 33.209 31.823 0.201 0.000 0.983 93 V HN 0.835 nan 8.190 nan 0.000 0.460 94 Q N 3.492 123.517 119.800 0.375 0.000 2.341 94 Q HA 0.477 4.836 4.340 0.031 0.000 0.268 94 Q C -0.877 175.253 176.000 0.217 0.000 1.013 94 Q CA -0.439 55.569 55.803 0.343 0.000 0.798 94 Q CB 1.544 30.535 28.738 0.421 0.000 1.253 94 Q HN 0.807 nan 8.270 nan 0.000 0.457 95 E N 3.057 123.359 120.200 0.169 0.000 2.212 95 E HA 0.541 4.910 4.350 0.031 0.000 0.268 95 E C -0.935 175.728 176.600 0.105 0.000 0.902 95 E CA -0.779 55.691 56.400 0.116 0.000 0.779 95 E CB 1.865 31.618 29.700 0.089 0.000 1.172 95 E HN 0.414 nan 8.360 nan 0.000 0.409 96 R N 0.910 121.452 120.500 0.070 0.000 2.808 96 R HA 0.520 4.879 4.340 0.031 0.000 0.272 96 R C -1.024 175.247 176.300 -0.049 0.000 0.995 96 R CA -0.818 55.304 56.100 0.036 0.000 0.917 96 R CB 2.414 32.740 30.300 0.043 0.000 1.217 96 R HN 0.426 nan 8.270 nan 0.000 0.471 97 T N 2.227 116.707 114.554 -0.124 0.000 2.807 97 T HA 0.529 4.898 4.350 0.031 0.000 0.279 97 T C -0.006 174.386 174.700 -0.513 0.000 0.993 97 T CA -0.521 61.349 62.100 -0.383 0.000 0.970 97 T CB 1.103 69.602 68.868 -0.615 0.000 0.950 97 T HN 0.317 nan 8.240 nan 0.000 0.441 98 I N 3.281 123.486 120.570 -0.609 0.000 2.382 98 I HA 0.374 4.563 4.170 0.031 0.000 0.285 98 I C -0.950 174.681 176.117 -0.810 0.000 1.007 98 I CA -0.721 60.128 61.300 -0.752 0.000 1.142 98 I CB 0.849 38.362 38.000 -0.813 0.000 1.289 98 I HN 0.527 nan 8.210 nan 0.000 0.453 99 F N 6.181 125.858 119.950 -0.455 0.000 2.335 99 F HA 0.379 4.925 4.527 0.032 0.000 0.365 99 F C 0.001 175.538 175.800 -0.439 0.000 1.122 99 F CA -0.473 57.327 58.000 -0.335 0.000 1.151 99 F CB 0.211 39.094 39.000 -0.194 0.000 1.282 99 F HN 0.238 nan 8.300 nan 0.000 0.513 100 F N 2.786 122.690 119.950 -0.077 0.000 2.471 100 F HA 0.205 4.751 4.527 0.031 0.000 0.365 100 F C 0.802 176.583 175.800 -0.032 0.000 1.095 100 F CA -0.731 57.236 58.000 -0.055 0.000 1.174 100 F CB 0.547 39.503 39.000 -0.072 0.000 1.105 100 F HN 0.279 nan 8.300 nan 0.000 0.535 101 K N 3.954 124.423 120.400 0.115 0.000 2.491 101 K HA -0.064 4.275 4.320 0.031 0.000 0.279 101 K C 0.305 176.942 176.600 0.062 0.000 1.026 101 K CA 0.479 56.803 56.287 0.062 0.000 1.070 101 K CB 0.005 32.531 32.500 0.042 0.000 0.887 101 K HN 0.663 nan 8.250 nan 0.000 0.481 102 D N 1.817 122.231 120.400 0.023 0.000 2.911 102 D HA -0.226 4.433 4.640 0.031 0.000 0.227 102 D C -0.397 175.909 176.300 0.010 0.000 1.164 102 D CA 1.397 55.404 54.000 0.011 0.000 0.782 102 D CB -0.539 40.271 40.800 0.017 0.000 1.094 102 D HN 0.711 nan 8.370 nan 0.000 0.425 103 D N -2.023 118.375 120.400 -0.003 0.000 3.057 103 D HA 0.540 5.198 4.640 0.031 0.000 0.328 103 D C 0.650 176.786 176.300 -0.273 0.000 1.317 103 D CA 0.261 54.216 54.000 -0.074 0.000 0.973 103 D CB 0.659 41.478 40.800 0.031 0.000 1.424 103 D HN -0.000 nan 8.370 nan 0.000 0.569 104 G N -0.788 107.520 108.800 -0.819 0.000 2.508 104 G HA2 0.488 4.466 3.960 0.031 0.000 0.278 104 G HA3 0.488 4.466 3.960 0.031 0.000 0.278 104 G C -0.531 173.819 174.900 -0.917 0.000 1.389 104 G CA -0.247 44.045 45.100 -1.346 0.000 1.050 104 G HN 0.673 nan 8.290 nan 0.000 0.522 105 N N -2.886 115.413 118.700 -0.669 0.000 2.277 105 N HA 0.446 5.205 4.740 0.031 0.000 0.286 105 N C -1.818 173.827 175.510 0.224 0.000 1.140 105 N CA -0.820 52.133 53.050 -0.161 0.000 0.799 105 N CB 1.651 39.972 38.487 -0.278 0.000 1.596 105 N HN 0.312 nan 8.380 nan 0.000 0.473 106 Y N 0.335 120.732 120.300 0.162 0.000 2.361 106 Y HA 0.519 5.088 4.550 0.031 0.000 0.332 106 Y C 0.058 175.909 175.900 -0.083 0.000 1.101 106 Y CA -1.025 57.150 58.100 0.125 0.000 1.137 106 Y CB 1.568 40.127 38.460 0.165 0.000 1.207 106 Y HN 0.449 nan 8.280 nan 0.000 0.463 107 K N 1.655 122.118 120.400 0.106 0.000 2.426 107 K HA 0.528 4.867 4.320 0.031 0.000 0.254 107 K C -0.757 175.849 176.600 0.011 0.000 0.936 107 K CA -0.680 55.606 56.287 -0.002 0.000 0.801 107 K CB 1.848 34.334 32.500 -0.023 0.000 1.139 107 K HN 0.757 nan 8.250 nan 0.000 0.424 108 T N -0.143 114.417 114.554 0.011 0.000 2.887 108 T HA 0.532 4.901 4.350 0.031 0.000 0.288 108 T C -0.574 174.147 174.700 0.035 0.000 1.021 108 T CA -1.013 61.095 62.100 0.013 0.000 1.000 108 T CB 1.973 70.855 68.868 0.023 0.000 1.034 108 T HN 0.546 nan 8.240 nan 0.000 0.467 109 R N 1.031 121.553 120.500 0.037 0.000 2.532 109 R HA 0.709 5.068 4.340 0.031 0.000 0.297 109 R C -1.592 174.752 176.300 0.072 0.000 0.984 109 R CA -0.684 55.453 56.100 0.061 0.000 0.884 109 R CB 1.612 31.941 30.300 0.048 0.000 1.182 109 R HN 0.996 nan 8.270 nan 0.000 0.442 110 A N 3.723 126.607 122.820 0.107 0.000 2.414 110 A HA 0.472 4.811 4.320 0.031 0.000 0.306 110 A C -1.207 176.442 177.584 0.108 0.000 1.054 110 A CA -0.756 51.348 52.037 0.111 0.000 0.724 110 A CB 1.644 20.731 19.000 0.146 0.000 1.267 110 A HN 0.792 nan 8.150 nan 0.000 0.418 111 E N 0.909 121.149 120.200 0.067 0.000 2.151 111 E HA 0.498 4.867 4.350 0.031 0.000 0.275 111 E C -1.238 175.338 176.600 -0.041 0.000 0.936 111 E CA -0.620 55.796 56.400 0.026 0.000 0.777 111 E CB 2.087 31.803 29.700 0.027 0.000 1.108 111 E HN 0.356 nan 8.360 nan 0.000 0.401 112 V N 4.658 124.461 119.914 -0.185 0.000 2.378 112 V HA 0.432 4.571 4.120 0.031 0.000 0.288 112 V C -0.148 175.738 176.094 -0.346 0.000 1.016 112 V CA -0.563 61.546 62.300 -0.318 0.000 0.840 112 V CB 0.726 32.222 31.823 -0.545 0.000 0.994 112 V HN 0.689 nan 8.190 nan 0.000 0.431 113 K N 3.344 123.618 120.400 -0.209 0.000 2.615 113 K HA 0.586 4.925 4.320 0.031 0.000 0.291 113 K C -1.624 174.888 176.600 -0.148 0.000 1.017 113 K CA -0.928 55.288 56.287 -0.119 0.000 0.882 113 K CB 1.455 33.941 32.500 -0.024 0.000 1.522 113 K HN 0.198 nan 8.250 nan 0.000 0.412 114 F N 1.528 121.471 119.950 -0.012 0.000 2.412 114 F HA 0.228 4.764 4.527 0.014 0.000 0.348 114 F C 0.382 176.177 175.800 -0.008 0.000 1.102 114 F CA 0.073 58.065 58.000 -0.013 0.000 1.196 114 F CB 1.073 40.049 39.000 -0.040 0.000 1.144 114 F HN 0.293 nan 8.300 nan 0.000 0.541 115 E N 3.043 123.339 120.200 0.159 0.000 2.183 115 E HA 0.378 4.746 4.350 0.031 0.000 0.250 115 E C 0.666 177.340 176.600 0.123 0.000 0.901 115 E CA -0.057 56.407 56.400 0.107 0.000 0.741 115 E CB 1.191 30.923 29.700 0.054 0.000 1.182 115 E HN 0.835 nan 8.360 nan 0.000 0.425 116 G N 4.548 113.414 108.800 0.111 0.000 2.574 116 G HA2 -0.341 3.638 3.960 0.031 0.000 0.286 116 G HA3 -0.341 3.638 3.960 0.031 0.000 0.286 116 G C 0.441 175.426 174.900 0.142 0.000 1.212 116 G CA 0.296 45.444 45.100 0.081 0.000 0.979 116 G HN 0.519 nan 8.290 nan 0.000 0.557 117 D N 1.036 121.505 120.400 0.114 0.000 2.355 117 D HA 0.178 4.836 4.640 0.031 0.000 0.218 117 D C 1.170 177.637 176.300 0.278 0.000 1.004 117 D CA 1.214 55.298 54.000 0.139 0.000 0.880 117 D CB -0.011 40.827 40.800 0.063 0.000 0.911 117 D HN 0.337 nan 8.370 nan 0.000 0.528 118 T N 1.879 116.565 114.554 0.220 0.000 2.806 118 T HA 0.212 4.581 4.350 0.031 0.000 0.290 118 T C 0.038 174.726 174.700 -0.019 0.000 0.966 118 T CA -0.589 61.578 62.100 0.112 0.000 1.060 118 T CB 1.750 70.647 68.868 0.049 0.000 0.927 118 T HN -0.075 nan 8.240 nan 0.000 0.485 119 L N 5.714 126.826 121.223 -0.184 0.000 2.265 119 L HA 0.550 4.909 4.340 0.031 0.000 0.288 119 L C -0.879 175.895 176.870 -0.160 0.000 1.058 119 L CA -0.241 54.313 54.840 -0.477 0.000 0.809 119 L CB 0.663 42.519 42.059 -0.339 0.000 1.179 119 L HN 0.380 nan 8.230 nan 0.000 0.429 120 V N 5.156 124.977 119.914 -0.155 0.000 2.628 120 V HA 0.434 4.573 4.120 0.031 0.000 0.306 120 V C -0.239 175.842 176.094 -0.020 0.000 1.045 120 V CA -0.864 61.409 62.300 -0.045 0.000 0.905 120 V CB 2.053 33.861 31.823 -0.025 0.000 0.997 120 V HN 0.807 nan 8.190 nan 0.000 0.436 121 N N 3.671 122.398 118.700 0.046 0.000 2.524 121 N HA 0.406 5.165 4.740 0.031 0.000 0.261 121 N C -0.817 174.757 175.510 0.106 0.000 0.998 121 N CA -0.516 52.585 53.050 0.085 0.000 0.915 121 N CB 1.100 39.684 38.487 0.162 0.000 1.187 121 N HN 0.599 nan 8.380 nan 0.000 0.507 122 R N 3.602 124.149 120.500 0.078 0.000 2.343 122 R HA 0.559 4.918 4.340 0.031 0.000 0.320 122 R C -0.518 175.831 176.300 0.082 0.000 0.956 122 R CA -0.610 55.536 56.100 0.077 0.000 0.836 122 R CB 1.331 31.660 30.300 0.048 0.000 1.151 122 R HN 0.504 nan 8.270 nan 0.000 0.450 123 I N 1.582 122.206 120.570 0.090 0.000 2.608 123 I HA 0.304 4.492 4.170 0.031 0.000 0.295 123 I C -0.295 175.835 176.117 0.022 0.000 1.049 123 I CA -0.727 60.616 61.300 0.072 0.000 1.063 123 I CB 2.546 40.609 38.000 0.106 0.000 1.248 123 I HN 0.393 nan 8.210 nan 0.000 0.424 124 E N 5.624 125.821 120.200 -0.005 0.000 2.187 124 E HA 0.641 5.010 4.350 0.031 0.000 0.268 124 E C -1.348 175.209 176.600 -0.073 0.000 0.896 124 E CA -0.727 55.644 56.400 -0.049 0.000 0.766 124 E CB 3.102 32.784 29.700 -0.030 0.000 1.142 124 E HN 0.372 nan 8.360 nan 0.000 0.408 125 L N 2.526 123.663 121.223 -0.143 0.000 2.386 125 L HA 0.564 4.922 4.340 0.031 0.000 0.271 125 L C -1.584 175.186 176.870 -0.166 0.000 0.993 125 L CA -0.811 53.928 54.840 -0.169 0.000 0.819 125 L CB 1.151 43.046 42.059 -0.275 0.000 1.294 125 L HN 0.254 nan 8.230 nan 0.000 0.414 126 K N 3.314 123.666 120.400 -0.081 0.000 2.471 126 K HA 0.716 5.055 4.320 0.031 0.000 0.252 126 K C -0.637 176.018 176.600 0.092 0.000 0.938 126 K CA -0.547 55.727 56.287 -0.021 0.000 0.796 126 K CB 2.088 34.588 32.500 -0.002 0.000 1.161 126 K HN 0.745 nan 8.250 nan 0.000 0.425 127 G N 2.553 111.462 108.800 0.181 0.000 2.513 127 G HA2 0.800 4.779 3.960 0.031 0.000 0.317 127 G HA3 0.800 4.779 3.960 0.031 0.000 0.317 127 G C -0.553 174.601 174.900 0.423 0.000 1.277 127 G CA -0.687 44.714 45.100 0.503 0.000 0.955 127 G HN 0.578 nan 8.290 nan 0.000 0.484 128 I N -1.579 119.221 120.570 0.383 0.000 3.095 128 I HA 0.739 4.928 4.170 0.031 0.000 0.310 128 I C -0.521 175.622 176.117 0.042 0.000 1.196 128 I CA -1.018 60.406 61.300 0.206 0.000 0.985 128 I CB 2.566 40.617 38.000 0.086 0.000 1.250 128 I HN 0.540 nan 8.210 nan 0.000 0.446 129 D N 1.134 121.559 120.400 0.042 0.000 2.981 129 D HA -0.189 4.470 4.640 0.031 0.000 0.223 129 D C -0.848 175.367 176.300 -0.142 0.000 1.151 129 D CA 1.152 55.118 54.000 -0.056 0.000 0.827 129 D CB -1.118 39.614 40.800 -0.115 0.000 1.101 129 D HN 0.446 nan 8.370 nan 0.000 0.426 130 F N 0.658 120.623 119.950 0.026 0.000 2.382 130 F HA 0.315 4.860 4.527 0.030 0.000 0.331 130 F C 1.429 177.227 175.800 -0.004 0.000 1.121 130 F CA -0.248 57.749 58.000 -0.005 0.000 1.183 130 F CB 0.740 39.724 39.000 -0.026 0.000 1.207 130 F HN -0.350 nan 8.300 nan 0.000 0.555 131 K N 2.493 123.003 120.400 0.184 0.000 2.312 131 K HA 0.036 4.375 4.320 0.031 0.000 0.287 131 K C 0.803 177.459 176.600 0.093 0.000 1.062 131 K CA -0.338 56.010 56.287 0.101 0.000 0.934 131 K CB 0.803 33.339 32.500 0.060 0.000 1.027 131 K HN 0.502 nan 8.250 nan 0.000 0.478 132 E N 2.117 122.366 120.200 0.082 0.000 2.332 132 E HA -0.282 4.087 4.350 0.031 0.000 0.243 132 E C 0.756 177.363 176.600 0.012 0.000 1.088 132 E CA 2.320 58.753 56.400 0.054 0.000 1.048 132 E CB -0.197 29.533 29.700 0.050 0.000 0.911 132 E HN 0.830 nan 8.360 nan 0.000 0.487 133 D N -0.896 119.512 120.400 0.014 0.000 2.559 133 D HA 0.245 4.904 4.640 0.031 0.000 0.234 133 D C 0.732 177.032 176.300 -0.000 0.000 1.226 133 D CA 0.229 54.230 54.000 0.002 0.000 0.830 133 D CB -0.132 40.674 40.800 0.010 0.000 1.028 133 D HN 0.145 nan 8.370 nan 0.000 0.492 134 G N -0.079 108.722 108.800 0.001 0.000 2.553 134 G HA2 0.022 4.001 3.960 0.031 0.000 0.278 134 G HA3 0.022 4.001 3.960 0.031 0.000 0.278 134 G C 0.920 175.801 174.900 -0.033 0.000 1.349 134 G CA -0.639 44.463 45.100 0.003 0.000 1.037 134 G HN 0.043 nan 8.290 nan 0.000 0.508 135 N N -0.865 117.817 118.700 -0.029 0.000 2.289 135 N HA -0.095 4.664 4.740 0.031 0.000 0.184 135 N C 1.945 177.360 175.510 -0.157 0.000 1.016 135 N CA 0.829 53.846 53.050 -0.055 0.000 0.872 135 N CB -0.072 38.406 38.487 -0.015 0.000 0.973 135 N HN 0.382 nan 8.380 nan 0.000 0.433 136 I N 0.397 120.831 120.570 -0.227 0.000 2.731 136 I HA -0.035 4.154 4.170 0.031 0.000 0.235 136 I C 2.161 177.957 176.117 -0.534 0.000 1.064 136 I CA 0.341 61.375 61.300 -0.443 0.000 1.439 136 I CB -0.493 37.125 38.000 -0.637 0.000 1.255 136 I HN -0.080 nan 8.210 nan 0.000 0.446 137 L N 0.508 121.467 121.223 -0.439 0.000 2.187 137 L HA -0.141 4.217 4.340 0.031 0.000 0.213 137 L C 2.072 178.755 176.870 -0.311 0.000 1.100 137 L CA 1.404 55.986 54.840 -0.430 0.000 0.765 137 L CB -0.965 40.931 42.059 -0.272 0.000 0.904 137 L HN 0.455 nan 8.230 nan 0.000 0.437 138 G N -2.793 105.898 108.800 -0.182 0.000 3.088 138 G HA2 -0.040 3.939 3.960 0.031 0.000 0.212 138 G HA3 -0.040 3.939 3.960 0.031 0.000 0.212 138 G C 0.236 175.148 174.900 0.020 0.000 1.173 138 G CA -0.323 44.748 45.100 -0.049 0.000 0.779 138 G HN 0.555 nan 8.290 nan 0.000 0.540 139 H N -0.110 118.885 119.070 -0.124 0.000 2.496 139 H HA -0.124 4.451 4.556 0.031 0.000 0.323 139 H C 0.564 175.860 175.328 -0.053 0.000 1.054 139 H CA 1.228 57.214 56.048 -0.103 0.000 1.095 139 H CB -0.941 28.762 29.762 -0.099 0.000 1.595 139 H HN 0.498 nan 8.280 nan 0.000 0.388 140 K N 0.831 121.242 120.400 0.019 0.000 2.399 140 K HA 0.284 4.623 4.320 0.031 0.000 0.204 140 K C 0.686 177.309 176.600 0.038 0.000 1.023 140 K CA -0.009 56.296 56.287 0.031 0.000 1.127 140 K CB 1.079 33.589 32.500 0.017 0.000 0.856 140 K HN 0.191 nan 8.250 nan 0.000 0.514 141 L N 1.829 123.073 121.223 0.035 0.000 2.307 141 L HA 0.268 4.627 4.340 0.031 0.000 0.282 141 L C 0.309 177.245 176.870 0.110 0.000 1.051 141 L CA -0.687 54.185 54.840 0.053 0.000 0.804 141 L CB 1.163 43.217 42.059 -0.010 0.000 1.197 141 L HN 0.086 nan 8.230 nan 0.000 0.431 142 E N 0.889 121.162 120.200 0.121 0.000 2.390 142 E HA -0.036 4.333 4.350 0.031 0.000 0.261 142 E C -0.944 175.791 176.600 0.226 0.000 1.076 142 E CA -0.169 56.325 56.400 0.157 0.000 0.905 142 E CB 0.714 30.491 29.700 0.128 0.000 0.984 142 E HN 0.354 nan 8.360 nan 0.000 0.427 143 Y N 4.187 124.554 120.300 0.112 0.000 2.724 143 Y HA 0.059 4.628 4.550 0.031 0.000 0.354 143 Y C -0.761 175.228 175.900 0.149 0.000 1.270 143 Y CA -0.161 58.021 58.100 0.137 0.000 1.902 143 Y CB -0.862 37.660 38.460 0.104 0.000 1.981 143 Y HN 0.472 nan 8.280 nan 0.000 0.428 144 N N 0.392 119.120 118.700 0.046 0.000 3.277 144 N HA 0.397 5.155 4.740 0.031 0.000 0.278 144 N C -2.307 173.305 175.510 0.169 0.000 1.544 144 N CA -1.047 52.042 53.050 0.065 0.000 0.869 144 N CB 1.313 39.856 38.487 0.093 0.000 1.584 144 N HN 0.087 nan 8.380 nan 0.000 0.564 145 Y N -0.825 119.501 120.300 0.042 0.000 2.480 145 Y HA 0.446 5.015 4.550 0.032 0.000 0.329 145 Y C -1.448 174.486 175.900 0.056 0.000 1.127 145 Y CA -0.748 57.406 58.100 0.090 0.000 1.037 145 Y CB 1.727 40.238 38.460 0.084 0.000 1.320 145 Y HN 0.564 nan 8.280 nan 0.000 0.446 146 N N 1.759 120.384 118.700 -0.124 0.000 2.495 146 N HA 0.390 5.149 4.740 0.031 0.000 0.280 146 N C -0.994 174.373 175.510 -0.238 0.000 1.168 146 N CA -0.400 52.528 53.050 -0.204 0.000 0.978 146 N CB 1.671 39.938 38.487 -0.367 0.000 1.191 146 N HN 0.484 nan 8.380 nan 0.000 0.497 147 S N 0.189 115.734 115.700 -0.259 0.000 2.562 147 S HA 0.372 4.861 4.470 0.031 0.000 0.275 147 S C -0.672 173.730 174.600 -0.329 0.000 1.281 147 S CA -0.398 57.727 58.200 -0.126 0.000 1.045 147 S CB 0.347 63.534 63.200 -0.020 0.000 0.962 147 S HN 0.475 nan 8.310 nan 0.000 0.503 148 H N 0.394 119.495 119.070 0.053 0.000 2.954 148 H HA 0.315 4.890 4.556 0.032 0.000 0.361 148 H C -0.660 174.635 175.328 -0.054 0.000 1.122 148 H CA -0.681 55.358 56.048 -0.015 0.000 1.217 148 H CB 1.118 30.851 29.762 -0.048 0.000 1.776 148 H HN 0.587 nan 8.280 nan 0.000 0.533 149 N N 1.073 119.763 118.700 -0.016 0.000 2.530 149 N HA 0.295 5.054 4.740 0.031 0.000 0.273 149 N C -0.942 174.318 175.510 -0.417 0.000 1.173 149 N CA -0.348 52.550 53.050 -0.254 0.000 0.967 149 N CB 1.343 39.466 38.487 -0.606 0.000 1.109 149 N HN 0.058 nan 8.380 nan 0.000 0.453 150 V N 3.002 122.625 119.914 -0.484 0.000 2.417 150 V HA 0.240 4.379 4.120 0.031 0.000 0.291 150 V C -0.965 174.856 176.094 -0.454 0.000 1.024 150 V CA -0.580 61.423 62.300 -0.494 0.000 0.861 150 V CB 0.342 31.835 31.823 -0.551 0.000 0.985 150 V HN 0.534 nan 8.190 nan 0.000 0.436 151 Y N 5.078 125.431 120.300 0.088 0.000 2.328 151 Y HA 0.611 5.180 4.550 0.031 0.000 0.337 151 Y C 0.299 176.208 175.900 0.015 0.000 1.008 151 Y CA -0.563 57.571 58.100 0.056 0.000 1.129 151 Y CB 1.240 39.724 38.460 0.040 0.000 1.185 151 Y HN 0.424 nan 8.280 nan 0.000 0.476 152 I N 5.681 126.255 120.570 0.007 0.000 2.441 152 I HA 0.548 4.737 4.170 0.031 0.000 0.295 152 I C -0.341 175.750 176.117 -0.044 0.000 0.994 152 I CA -0.845 60.407 61.300 -0.080 0.000 1.144 152 I CB 1.512 39.327 38.000 -0.309 0.000 1.314 152 I HN 0.620 nan 8.210 nan 0.000 0.445 153 M N 4.144 123.735 119.600 -0.015 0.000 2.575 153 M HA 0.812 5.311 4.480 0.031 0.000 0.284 153 M C -1.118 175.155 176.300 -0.045 0.000 1.253 153 M CA -0.822 54.477 55.300 -0.003 0.000 0.861 153 M CB 2.081 34.689 32.600 0.013 0.000 1.733 153 M HN 0.462 nan 8.290 nan 0.000 0.462 154 A N 0.946 123.748 122.820 -0.029 0.000 2.407 154 A HA 0.407 4.745 4.320 0.031 0.000 0.248 154 A C -0.726 176.824 177.584 -0.057 0.000 1.082 154 A CA 0.067 52.069 52.037 -0.060 0.000 0.785 154 A CB 0.058 19.048 19.000 -0.016 0.000 1.020 154 A HN 0.808 nan 8.150 nan 0.000 0.489 155 D N 1.160 121.508 120.400 -0.085 0.000 2.404 155 D HA 0.353 5.012 4.640 0.031 0.000 0.267 155 D C 0.590 176.865 176.300 -0.042 0.000 1.194 155 D CA -0.422 53.545 54.000 -0.056 0.000 0.910 155 D CB 0.766 41.523 40.800 -0.072 0.000 1.090 155 D HN 0.364 nan 8.370 nan 0.000 0.511 156 K N 0.967 121.356 120.400 -0.018 0.000 2.209 156 K HA -0.144 4.195 4.320 0.031 0.000 0.204 156 K C 1.707 178.311 176.600 0.005 0.000 1.048 156 K CA 1.298 57.584 56.287 -0.002 0.000 0.940 156 K CB 0.206 32.710 32.500 0.007 0.000 0.729 156 K HN 0.322 nan 8.250 nan 0.000 0.451 157 Q N 0.203 120.005 119.800 0.003 0.000 2.124 157 Q HA -0.085 4.274 4.340 0.031 0.000 0.202 157 Q C 1.100 177.108 176.000 0.014 0.000 0.977 157 Q CA 1.409 57.218 55.803 0.009 0.000 0.850 157 Q CB 0.061 28.804 28.738 0.008 0.000 0.901 157 Q HN 0.111 nan 8.270 nan 0.000 0.429 158 K N 0.046 120.452 120.400 0.009 0.000 2.397 158 K HA 0.101 4.440 4.320 0.031 0.000 0.202 158 K C -0.274 176.345 176.600 0.031 0.000 1.022 158 K CA -0.027 56.272 56.287 0.019 0.000 1.141 158 K CB 0.359 32.866 32.500 0.012 0.000 0.857 158 K HN 0.107 nan 8.250 nan 0.000 0.514 159 N N 0.202 118.919 118.700 0.028 0.000 2.721 159 N HA -0.200 4.559 4.740 0.031 0.000 0.249 159 N C -0.457 175.100 175.510 0.078 0.000 1.072 159 N CA 1.075 54.159 53.050 0.056 0.000 0.710 159 N CB -0.952 37.582 38.487 0.078 0.000 0.993 159 N HN 0.425 nan 8.380 nan 0.000 0.547 160 G N -1.031 107.736 108.800 -0.056 0.000 3.039 160 G HA2 0.706 4.684 3.960 0.031 0.000 0.202 160 G HA3 0.706 4.684 3.960 0.031 0.000 0.202 160 G C -0.596 173.994 174.900 -0.517 0.000 1.151 160 G CA -0.277 44.630 45.100 -0.322 0.000 0.836 160 G HN 0.707 nan 8.290 nan 0.000 0.598 161 I N -2.627 117.541 120.570 -0.669 0.000 3.074 161 I HA 0.824 5.013 4.170 0.031 0.000 0.310 161 I C -1.437 174.532 176.117 -0.247 0.000 1.153 161 I CA -1.245 59.763 61.300 -0.488 0.000 0.993 161 I CB 2.626 40.211 38.000 -0.693 0.000 1.237 161 I HN 0.319 nan 8.210 nan 0.000 0.443 162 K N 2.675 122.999 120.400 -0.127 0.000 2.318 162 K HA 0.822 5.160 4.320 0.031 0.000 0.249 162 K C -1.494 175.118 176.600 0.020 0.000 0.942 162 K CA -0.889 55.382 56.287 -0.027 0.000 0.808 162 K CB 2.985 35.488 32.500 0.006 0.000 1.189 162 K HN 0.455 nan 8.250 nan 0.000 0.428 163 V N 1.666 121.629 119.914 0.082 0.000 2.789 163 V HA 0.474 4.613 4.120 0.031 0.000 0.311 163 V C -0.948 175.223 176.094 0.128 0.000 1.073 163 V CA -0.959 61.435 62.300 0.157 0.000 0.921 163 V CB 2.031 34.009 31.823 0.258 0.000 1.009 163 V HN 0.896 nan 8.190 nan 0.000 0.426 164 N N 3.206 122.006 118.700 0.166 0.000 2.336 164 N HA 0.681 5.439 4.740 0.031 0.000 0.290 164 N C -1.556 174.090 175.510 0.226 0.000 1.058 164 N CA -0.238 52.784 53.050 -0.047 0.000 0.865 164 N CB 2.867 41.235 38.487 -0.199 0.000 1.581 164 N HN 0.623 nan 8.380 nan 0.000 0.480 165 F N -0.606 119.286 119.950 -0.095 0.000 2.807 165 F HA 0.556 5.100 4.527 0.029 0.000 0.316 165 F C -1.423 174.306 175.800 -0.118 0.000 1.162 165 F CA -1.018 56.945 58.000 -0.060 0.000 0.910 165 F CB 0.994 39.923 39.000 -0.117 0.000 1.314 165 F HN 0.178 nan 8.300 nan 0.000 0.454 166 K N 1.903 122.356 120.400 0.088 0.000 2.270 166 K HA 0.667 5.006 4.320 0.031 0.000 0.255 166 K C -1.409 175.087 176.600 -0.173 0.000 0.936 166 K CA -0.857 55.399 56.287 -0.052 0.000 0.809 166 K CB 2.108 34.595 32.500 -0.022 0.000 1.131 166 K HN 0.446 nan 8.250 nan 0.000 0.427 167 I N 3.070 123.461 120.570 -0.299 0.000 2.377 167 I HA 0.335 4.524 4.170 0.031 0.000 0.293 167 I C -0.064 175.803 176.117 -0.417 0.000 0.987 167 I CA -0.742 60.136 61.300 -0.703 0.000 1.185 167 I CB 1.552 39.203 38.000 -0.581 0.000 1.341 167 I HN 0.486 nan 8.210 nan 0.000 0.455 168 R N 5.240 125.604 120.500 -0.227 0.000 2.295 168 R HA 0.402 4.761 4.340 0.031 0.000 0.324 168 R C -0.640 175.558 176.300 -0.170 0.000 0.968 168 R CA -0.629 55.419 56.100 -0.087 0.000 0.837 168 R CB 1.166 31.494 30.300 0.046 0.000 1.133 168 R HN 0.474 nan 8.270 nan 0.000 0.450 169 H N 1.978 121.052 119.070 0.008 0.000 2.489 169 H HA 0.186 4.761 4.556 0.031 0.000 0.322 169 H C -0.208 175.130 175.328 0.017 0.000 1.091 169 H CA -0.729 55.310 56.048 -0.015 0.000 1.291 169 H CB 1.203 30.994 29.762 0.049 0.000 1.436 169 H HN 0.358 nan 8.280 nan 0.000 0.480 170 N N 2.948 121.722 118.700 0.123 0.000 2.497 170 N HA 0.109 4.867 4.740 0.031 0.000 0.268 170 N C 0.317 175.887 175.510 0.100 0.000 1.171 170 N CA 0.031 53.135 53.050 0.090 0.000 0.948 170 N CB 0.810 39.336 38.487 0.066 0.000 1.069 170 N HN 0.434 nan 8.380 nan 0.000 0.460 171 I N 1.006 121.625 120.570 0.082 0.000 2.664 171 I HA 0.084 4.273 4.170 0.031 0.000 0.308 171 I C 1.812 177.965 176.117 0.060 0.000 0.984 171 I CA -0.617 60.724 61.300 0.070 0.000 1.213 171 I CB 1.164 39.200 38.000 0.060 0.000 1.379 171 I HN 0.601 nan 8.210 nan 0.000 0.501 172 E N 1.970 122.203 120.200 0.055 0.000 2.153 172 E HA -0.254 4.115 4.350 0.031 0.000 0.194 172 E C 0.709 177.333 176.600 0.040 0.000 0.988 172 E CA 1.376 57.806 56.400 0.050 0.000 0.811 172 E CB -0.300 29.428 29.700 0.047 0.000 0.746 172 E HN 0.775 nan 8.360 nan 0.000 0.466 173 D N 0.021 120.443 120.400 0.036 0.000 2.336 173 D HA 0.046 4.704 4.640 0.031 0.000 0.229 173 D C 1.346 177.664 176.300 0.030 0.000 1.061 173 D CA 0.686 54.704 54.000 0.030 0.000 0.875 173 D CB 0.348 41.164 40.800 0.026 0.000 0.904 173 D HN 0.385 nan 8.370 nan 0.000 0.525 174 G N -0.904 107.917 108.800 0.034 0.000 2.217 174 G HA2 -0.291 3.688 3.960 0.031 0.000 0.246 174 G HA3 -0.291 3.688 3.960 0.031 0.000 0.246 174 G C 0.500 175.419 174.900 0.032 0.000 0.990 174 G CA 0.406 45.525 45.100 0.032 0.000 0.627 174 G HN 0.638 nan 8.290 nan 0.000 0.522 175 S N -0.975 114.746 115.700 0.035 0.000 2.552 175 S HA 0.813 5.302 4.470 0.031 0.000 0.271 175 S C 0.368 174.996 174.600 0.047 0.000 1.168 175 S CA 0.520 58.741 58.200 0.036 0.000 1.026 175 S CB 1.227 64.447 63.200 0.034 0.000 1.120 175 S HN 1.705 nan 8.310 nan 0.000 0.514 176 V N 0.753 120.697 119.914 0.051 0.000 2.841 176 V HA 0.696 4.834 4.120 0.031 0.000 0.310 176 V C -1.204 174.941 176.094 0.085 0.000 1.090 176 V CA -0.990 61.350 62.300 0.067 0.000 0.930 176 V CB 1.400 33.255 31.823 0.052 0.000 1.014 176 V HN 0.773 nan 8.190 nan 0.000 0.425 177 Q N 3.319 123.198 119.800 0.130 0.000 2.360 177 Q HA 0.608 4.967 4.340 0.031 0.000 0.254 177 Q C -1.095 175.018 176.000 0.189 0.000 0.975 177 Q CA -0.207 55.701 55.803 0.176 0.000 0.912 177 Q CB 1.128 30.003 28.738 0.227 0.000 1.212 177 Q HN 0.873 nan 8.270 nan 0.000 0.452 178 L N 2.740 124.036 121.223 0.122 0.000 2.371 178 L HA 0.654 5.012 4.340 0.031 0.000 0.272 178 L C -0.157 176.737 176.870 0.040 0.000 1.124 178 L CA -0.745 54.126 54.840 0.053 0.000 0.816 178 L CB 1.134 43.203 42.059 0.017 0.000 1.129 178 L HN 0.776 nan 8.230 nan 0.000 0.448 179 A N 2.727 125.498 122.820 -0.082 0.000 2.363 179 A HA 0.341 4.680 4.320 0.031 0.000 0.296 179 A C -0.848 176.609 177.584 -0.211 0.000 1.237 179 A CA -0.651 51.189 52.037 -0.329 0.000 0.773 179 A CB 0.411 19.226 19.000 -0.308 0.000 1.153 179 A HN 0.638 nan 8.150 nan 0.000 0.473 180 D N 1.798 122.087 120.400 -0.186 0.000 2.295 180 D HA 0.291 4.950 4.640 0.031 0.000 0.248 180 D C -0.761 175.488 176.300 -0.085 0.000 1.154 180 D CA 0.448 54.424 54.000 -0.041 0.000 0.857 180 D CB 0.646 41.533 40.800 0.146 0.000 1.117 180 D HN 0.577 nan 8.370 nan 0.000 0.468 181 H N 2.020 120.813 119.070 -0.461 0.000 2.488 181 H HA 0.291 4.865 4.556 0.030 0.000 0.322 181 H C -0.758 174.260 175.328 -0.516 0.000 1.078 181 H CA -0.209 55.475 56.048 -0.608 0.000 1.260 181 H CB 0.560 29.456 29.762 -1.443 0.000 1.425 181 H HN 0.289 nan 8.280 nan 0.000 0.471 182 Y N 1.497 121.711 120.300 -0.143 0.000 2.364 182 Y HA 0.360 4.928 4.550 0.030 0.000 0.340 182 Y C 0.055 175.938 175.900 -0.029 0.000 0.975 182 Y CA -0.637 57.439 58.100 -0.041 0.000 1.089 182 Y CB 1.798 40.297 38.460 0.066 0.000 1.192 182 Y HN 0.560 nan 8.280 nan 0.000 0.454 183 Q N 2.533 122.414 119.800 0.136 0.000 2.379 183 Q HA 0.565 4.924 4.340 0.031 0.000 0.278 183 Q C -1.894 174.175 176.000 0.116 0.000 1.068 183 Q CA -0.877 55.008 55.803 0.135 0.000 0.816 183 Q CB 2.437 31.285 28.738 0.182 0.000 1.387 183 Q HN 0.793 nan 8.270 nan 0.000 0.413 184 Q N 1.740 121.602 119.800 0.104 0.000 2.315 184 Q HA 0.489 4.848 4.340 0.031 0.000 0.273 184 Q C -1.729 174.312 176.000 0.068 0.000 1.053 184 Q CA -0.728 55.108 55.803 0.054 0.000 0.817 184 Q CB 2.250 31.020 28.738 0.054 0.000 1.326 184 Q HN 0.602 nan 8.270 nan 0.000 0.423 185 N N 0.384 119.068 118.700 -0.027 0.000 2.238 185 N HA 0.640 5.399 4.740 0.031 0.000 0.302 185 N C -1.605 173.899 175.510 -0.010 0.000 1.072 185 N CA -0.522 52.547 53.050 0.032 0.000 0.792 185 N CB 2.222 40.671 38.487 -0.063 0.000 1.425 185 N HN 0.535 nan 8.380 nan 0.000 0.478 186 T N -2.078 112.621 114.554 0.241 0.000 2.933 186 T HA 0.610 4.979 4.350 0.031 0.000 0.305 186 T C -3.132 171.825 174.700 0.428 0.000 1.092 186 T CA -2.053 60.217 62.100 0.283 0.000 1.008 186 T CB 2.161 71.123 68.868 0.157 0.000 1.102 186 T HN 0.118 nan 8.240 nan 0.000 0.469 187 P HA 0.356 nan 4.420 nan 0.000 0.271 187 P C 0.610 178.021 177.300 0.186 0.000 1.218 187 P CA -0.520 62.736 63.100 0.261 0.000 0.780 187 P CB 0.882 32.670 31.700 0.146 0.000 0.901 188 I N 0.597 121.259 120.570 0.153 0.000 2.333 188 I HA -0.007 4.182 4.170 0.031 0.000 0.246 188 I C 1.696 177.860 176.117 0.079 0.000 1.106 188 I CA 1.033 62.397 61.300 0.108 0.000 1.411 188 I CB -0.569 37.483 38.000 0.087 0.000 1.082 188 I HN 0.431 nan 8.210 nan 0.000 0.420 189 G N -0.382 108.460 108.800 0.069 0.000 2.563 189 G HA2 0.003 3.982 3.960 0.031 0.000 0.283 189 G HA3 0.003 3.982 3.960 0.031 0.000 0.283 189 G C -0.203 174.726 174.900 0.048 0.000 1.309 189 G CA -0.058 45.071 45.100 0.049 0.000 1.022 189 G HN 0.121 nan 8.290 nan 0.000 0.501 190 D N -1.648 118.773 120.400 0.035 0.000 2.398 190 D HA 0.212 4.871 4.640 0.031 0.000 0.210 190 D C 1.361 177.676 176.300 0.026 0.000 1.094 190 D CA 0.170 54.191 54.000 0.034 0.000 0.839 190 D CB -0.098 40.719 40.800 0.028 0.000 0.963 190 D HN 0.466 nan 8.370 nan 0.000 0.506 191 G N 0.702 109.514 108.800 0.019 0.000 2.562 191 G HA2 0.419 4.398 3.960 0.031 0.000 0.275 191 G HA3 0.419 4.398 3.960 0.031 0.000 0.275 191 G C -2.177 172.726 174.900 0.006 0.000 1.196 191 G CA -0.940 44.165 45.100 0.008 0.000 0.908 191 G HN 0.064 nan 8.290 nan 0.000 0.524 192 P HA 0.284 nan 4.420 nan 0.000 0.271 192 P C -0.241 177.046 177.300 -0.022 0.000 1.216 192 P CA -0.094 63.004 63.100 -0.002 0.000 0.776 192 P CB 1.244 32.940 31.700 -0.007 0.000 0.881 193 V N 0.587 120.497 119.914 -0.008 0.000 2.914 193 V HA 0.513 4.652 4.120 0.031 0.000 0.314 193 V C -0.228 175.877 176.094 0.018 0.000 1.084 193 V CA -1.320 60.957 62.300 -0.037 0.000 0.963 193 V CB 1.715 33.528 31.823 -0.017 0.000 1.025 193 V HN 0.275 nan 8.190 nan 0.000 0.432 194 L N 3.405 124.623 121.223 -0.009 0.000 2.360 194 L HA 0.443 4.802 4.340 0.031 0.000 0.276 194 L C -0.354 176.598 176.870 0.137 0.000 1.121 194 L CA -0.178 54.677 54.840 0.026 0.000 0.845 194 L CB 0.660 42.685 42.059 -0.057 0.000 1.143 194 L HN 0.489 nan 8.230 nan 0.000 0.452 195 L N 5.998 127.278 121.223 0.096 0.000 2.276 195 L HA 0.443 4.801 4.340 0.031 0.000 0.286 195 L C -1.948 174.986 176.870 0.107 0.000 1.024 195 L CA -1.751 53.139 54.840 0.083 0.000 0.826 195 L CB 1.475 43.567 42.059 0.054 0.000 1.211 195 L HN 0.413 nan 8.230 nan 0.000 0.422 196 P HA 0.198 nan 4.420 nan 0.000 0.279 196 P C -0.906 176.472 177.300 0.130 0.000 1.252 196 P CA -0.606 62.630 63.100 0.226 0.000 0.811 196 P CB 1.153 33.019 31.700 0.277 0.000 1.035 197 D N 0.679 121.081 120.400 0.003 0.000 2.368 197 D HA 0.057 4.716 4.640 0.031 0.000 0.240 197 D C 0.315 176.628 176.300 0.021 0.000 1.169 197 D CA 0.331 54.281 54.000 -0.083 0.000 0.906 197 D CB -0.056 40.596 40.800 -0.246 0.000 1.187 197 D HN 0.246 nan 8.370 nan 0.000 0.435 198 N N 1.996 120.726 118.700 0.049 0.000 2.411 198 N HA 0.029 4.788 4.740 0.031 0.000 0.261 198 N C 0.211 175.824 175.510 0.173 0.000 1.248 198 N CA 0.525 53.635 53.050 0.100 0.000 0.885 198 N CB 0.145 38.679 38.487 0.079 0.000 1.062 198 N HN 0.491 nan 8.380 nan 0.000 0.471 199 H N -0.565 118.550 119.070 0.075 0.000 2.905 199 H HA 0.434 5.008 4.556 0.030 0.000 0.280 199 H C -1.285 174.141 175.328 0.163 0.000 1.445 199 H CA -0.851 55.233 56.048 0.060 0.000 1.165 199 H CB 0.777 30.500 29.762 -0.065 0.000 1.857 199 H HN 0.501 nan 8.280 nan 0.000 0.567 200 Y N -0.381 119.892 120.300 -0.044 0.000 2.609 200 Y HA 0.701 5.270 4.550 0.032 0.000 0.342 200 Y C -1.732 174.073 175.900 -0.158 0.000 1.058 200 Y CA -1.465 56.490 58.100 -0.242 0.000 1.055 200 Y CB 1.527 39.752 38.460 -0.391 0.000 1.292 200 Y HN 0.511 nan 8.280 nan 0.000 0.476 201 L N 2.527 123.729 121.223 -0.035 0.000 2.322 201 L HA 0.579 4.938 4.340 0.031 0.000 0.281 201 L C -0.552 176.360 176.870 0.070 0.000 1.014 201 L CA -0.954 53.838 54.840 -0.079 0.000 0.815 201 L CB 2.074 44.098 42.059 -0.058 0.000 1.247 201 L HN 0.721 nan 8.230 nan 0.000 0.421 202 S N 1.804 117.518 115.700 0.023 0.000 2.457 202 S HA 0.555 5.044 4.470 0.031 0.000 0.289 202 S C -0.963 173.619 174.600 -0.031 0.000 1.163 202 S CA -0.389 57.862 58.200 0.086 0.000 1.078 202 S CB 0.551 63.813 63.200 0.103 0.000 0.987 202 S HN 0.248 nan 8.310 nan 0.000 0.482 203 Y N 1.650 121.939 120.300 -0.019 0.000 2.429 203 Y HA 0.515 5.083 4.550 0.029 0.000 0.342 203 Y C 0.070 176.004 175.900 0.056 0.000 1.004 203 Y CA -0.727 57.374 58.100 0.003 0.000 1.075 203 Y CB 1.712 40.145 38.460 -0.045 0.000 1.214 203 Y HN 0.507 nan 8.280 nan 0.000 0.455 204 Q N 1.304 121.248 119.800 0.240 0.000 2.347 204 Q HA 0.712 5.070 4.340 0.031 0.000 0.271 204 Q C -1.407 174.728 176.000 0.224 0.000 1.064 204 Q CA -0.812 55.124 55.803 0.222 0.000 0.800 204 Q CB 2.534 31.385 28.738 0.188 0.000 1.304 204 Q HN 0.558 nan 8.270 nan 0.000 0.438 205 S N 0.543 116.362 115.700 0.198 0.000 2.541 205 S HA 0.935 5.424 4.470 0.031 0.000 0.280 205 S C -1.443 173.221 174.600 0.106 0.000 1.112 205 S CA -0.879 57.377 58.200 0.094 0.000 0.925 205 S CB 1.856 64.997 63.200 -0.099 0.000 1.067 205 S HN 0.636 nan 8.310 nan 0.000 0.479 206 A N 2.716 125.569 122.820 0.055 0.000 2.359 206 A HA 0.766 5.105 4.320 0.031 0.000 0.303 206 A C -1.050 176.538 177.584 0.006 0.000 1.066 206 A CA -0.648 51.424 52.037 0.059 0.000 0.730 206 A CB 0.631 19.680 19.000 0.081 0.000 1.211 206 A HN 0.757 nan 8.150 nan 0.000 0.439 207 L N 2.414 123.616 121.223 -0.034 0.000 2.309 207 L HA 0.756 5.115 4.340 0.031 0.000 0.282 207 L C 0.529 177.420 176.870 0.035 0.000 1.036 207 L CA -0.379 54.382 54.840 -0.130 0.000 0.806 207 L CB 1.715 43.433 42.059 -0.568 0.000 1.220 207 L HN 0.929 nan 8.230 nan 0.000 0.429 208 S N 1.584 117.383 115.700 0.164 0.000 2.752 208 S HA 0.699 5.188 4.470 0.031 0.000 0.284 208 S C -1.285 173.447 174.600 0.220 0.000 1.189 208 S CA -1.130 57.215 58.200 0.240 0.000 0.835 208 S CB 2.564 65.836 63.200 0.119 0.000 1.192 208 S HN 0.371 nan 8.310 nan 0.000 0.506 209 K N 0.854 121.331 120.400 0.127 0.000 2.385 209 K HA 0.528 4.867 4.320 0.031 0.000 0.248 209 K C -1.707 175.015 176.600 0.203 0.000 0.955 209 K CA -0.525 55.839 56.287 0.128 0.000 0.816 209 K CB 1.766 34.261 32.500 -0.007 0.000 1.250 209 K HN 0.822 nan 8.250 nan 0.000 0.434 210 D N 2.844 123.457 120.400 0.355 0.000 2.313 210 D HA 0.171 4.829 4.640 0.031 0.000 0.239 210 D C -1.500 174.797 176.300 -0.005 0.000 1.142 210 D CA -2.128 51.889 54.000 0.028 0.000 0.847 210 D CB 1.267 41.969 40.800 -0.163 0.000 1.082 210 D HN 0.073 nan 8.370 nan 0.000 0.480 211 P HA -0.070 nan 4.420 nan 0.000 0.226 211 P C 0.375 177.656 177.300 -0.032 0.000 1.153 211 P CA 0.545 63.642 63.100 -0.004 0.000 0.777 211 P CB 0.426 32.124 31.700 -0.003 0.000 0.794 212 N N -0.119 118.543 118.700 -0.065 0.000 2.398 212 N HA -0.014 4.745 4.740 0.031 0.000 0.188 212 N C 0.368 175.812 175.510 -0.111 0.000 1.122 212 N CA 0.447 53.452 53.050 -0.075 0.000 0.866 212 N CB 0.056 38.502 38.487 -0.070 0.000 0.970 212 N HN 0.227 nan 8.380 nan 0.000 0.462 213 E N 1.275 121.368 120.200 -0.179 0.000 2.109 213 E HA 0.174 4.543 4.350 0.031 0.000 0.278 213 E C 0.373 176.887 176.600 -0.144 0.000 0.954 213 E CA -0.264 55.966 56.400 -0.283 0.000 0.779 213 E CB 0.680 29.921 29.700 -0.765 0.000 1.093 213 E HN -0.215 nan 8.360 nan 0.000 0.401 214 K N 3.384 123.740 120.400 -0.072 0.000 2.361 214 K HA 0.186 4.525 4.320 0.031 0.000 0.194 214 K C 0.249 176.875 176.600 0.043 0.000 1.032 214 K CA 0.074 56.360 56.287 -0.002 0.000 1.048 214 K CB 0.287 32.783 32.500 -0.006 0.000 0.842 214 K HN 0.395 nan 8.250 nan 0.000 0.526 215 R N 1.405 121.930 120.500 0.042 0.000 2.637 215 R HA 0.067 4.425 4.340 0.031 0.000 0.269 215 R C 0.012 176.454 176.300 0.238 0.000 1.089 215 R CA -0.459 55.705 56.100 0.107 0.000 1.177 215 R CB 0.300 30.651 30.300 0.085 0.000 1.091 215 R HN -0.081 nan 8.270 nan 0.000 0.540 216 D N 1.496 122.048 120.400 0.254 0.000 2.348 216 D HA 0.051 4.710 4.640 0.031 0.000 0.253 216 D C -0.583 175.978 176.300 0.435 0.000 1.161 216 D CA 0.484 54.688 54.000 0.340 0.000 0.876 216 D CB 0.427 41.434 40.800 0.346 0.000 1.160 216 D HN 0.533 nan 8.370 nan 0.000 0.459 217 H N 1.444 120.508 119.070 -0.009 0.000 2.981 217 H HA 0.488 5.063 4.556 0.031 0.000 0.327 217 H C -1.666 172.959 175.328 -1.170 0.000 1.342 217 H CA -1.092 54.664 56.048 -0.488 0.000 1.123 217 H CB 0.892 30.519 29.762 -0.225 0.000 1.851 217 H HN 0.435 nan 8.280 nan 0.000 0.531 218 M N 2.129 121.059 119.600 -1.118 0.000 2.378 218 M HA 0.460 4.959 4.480 0.031 0.000 0.289 218 M C -2.016 174.220 176.300 -0.107 0.000 1.136 218 M CA -0.824 54.077 55.300 -0.666 0.000 0.917 218 M CB 2.277 34.468 32.600 -0.681 0.000 1.669 218 M HN 0.380 nan 8.290 nan 0.000 0.461 219 V N 5.087 125.007 119.914 0.009 0.000 2.394 219 V HA 0.560 4.698 4.120 0.031 0.000 0.282 219 V C -0.842 175.281 176.094 0.050 0.000 1.031 219 V CA -0.689 61.631 62.300 0.034 0.000 0.881 219 V CB 1.392 33.241 31.823 0.043 0.000 0.982 219 V HN 0.758 nan 8.190 nan 0.000 0.451 220 L N 6.439 127.695 121.223 0.054 0.000 2.385 220 L HA 0.790 5.149 4.340 0.031 0.000 0.273 220 L C -1.187 175.675 176.870 -0.013 0.000 0.990 220 L CA -0.461 54.416 54.840 0.062 0.000 0.821 220 L CB 1.735 43.924 42.059 0.217 0.000 1.279 220 L HN 0.612 nan 8.230 nan 0.000 0.412 221 L N 4.206 125.404 121.223 -0.043 0.000 2.381 221 L HA 0.657 5.016 4.340 0.031 0.000 0.274 221 L C -1.108 175.672 176.870 -0.150 0.000 0.988 221 L CA 0.163 54.926 54.840 -0.128 0.000 0.824 221 L CB 1.708 43.711 42.059 -0.093 0.000 1.263 221 L HN 0.754 nan 8.230 nan 0.000 0.410 222 E N 4.093 124.130 120.200 -0.271 0.000 2.293 222 E HA 0.497 4.866 4.350 0.031 0.000 0.270 222 E C -1.752 174.602 176.600 -0.409 0.000 0.879 222 E CA -0.556 55.747 56.400 -0.161 0.000 0.756 222 E CB 2.251 31.939 29.700 -0.021 0.000 1.208 222 E HN 0.429 nan 8.360 nan 0.000 0.428 223 F N 1.116 121.056 119.950 -0.017 0.000 2.507 223 F HA 0.490 5.036 4.527 0.032 0.000 0.325 223 F C -0.435 175.254 175.800 -0.185 0.000 1.116 223 F CA -0.769 57.194 58.000 -0.062 0.000 0.930 223 F CB 1.803 40.788 39.000 -0.025 0.000 1.146 223 F HN 0.079 nan 8.300 nan 0.000 0.447 224 V N 2.100 121.965 119.914 -0.082 0.000 2.668 224 V HA 0.613 4.752 4.120 0.031 0.000 0.304 224 V C -0.796 175.160 176.094 -0.232 0.000 1.071 224 V CA -0.633 61.433 62.300 -0.391 0.000 0.894 224 V CB 2.232 33.613 31.823 -0.737 0.000 1.008 224 V HN 0.801 nan 8.190 nan 0.000 0.425 225 T N 3.330 117.742 114.554 -0.237 0.000 2.921 225 T HA 0.716 5.084 4.350 0.031 0.000 0.297 225 T C -0.044 174.462 174.700 -0.324 0.000 1.013 225 T CA -0.306 61.662 62.100 -0.221 0.000 0.990 225 T CB 1.868 70.660 68.868 -0.127 0.000 1.023 225 T HN 0.990 nan 8.240 nan 0.000 0.447 226 A N 2.167 124.689 122.820 -0.497 0.000 2.388 226 A HA 0.874 5.213 4.320 0.031 0.000 0.257 226 A C 0.326 177.613 177.584 -0.494 0.000 1.095 226 A CA -0.183 51.468 52.037 -0.644 0.000 0.791 226 A CB 0.071 18.245 19.000 -1.376 0.000 1.029 226 A HN 1.251 nan 8.150 nan 0.000 0.489 227 A N 0.173 122.624 122.820 -0.614 0.000 2.529 227 A HA 0.817 5.156 4.320 0.031 0.000 0.296 227 A C 0.556 177.746 177.584 -0.657 0.000 1.205 227 A CA -0.023 51.650 52.037 -0.607 0.000 0.671 227 A CB 0.146 18.773 19.000 -0.622 0.000 1.301 227 A HN 2.641 nan 8.150 nan 0.000 0.450 228 G N -1.362 107.261 108.800 -0.295 0.000 2.134 228 G HA2 -0.070 3.909 3.960 0.031 0.000 0.209 228 G HA3 -0.070 3.909 3.960 0.031 0.000 0.209 228 G C -0.217 174.729 174.900 0.077 0.000 0.993 228 G CA 0.252 45.361 45.100 0.015 0.000 0.669 228 G HN 1.196 nan 8.290 nan 0.000 0.519 229 I N 2.538 123.146 120.570 0.063 0.000 2.782 229 I HA 0.235 4.423 4.170 0.031 0.000 0.279 229 I C 1.214 177.445 176.117 0.190 0.000 1.247 229 I CA -0.196 61.170 61.300 0.109 0.000 1.062 229 I CB 0.806 38.846 38.000 0.066 0.000 1.421 229 I HN 0.311 nan 8.210 nan 0.000 0.558 230 T N 0.000 114.617 114.554 0.104 0.000 3.816 230 T HA 0.000 4.369 4.350 0.031 0.000 0.228 230 T CA 0.000 62.106 62.100 0.010 0.000 1.349 230 T CB 0.000 68.873 68.868 0.009 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658