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 1v4n_1_A DATA FIRST_RESID 7 DATA SEQUENCE EKASIGIIGG SGLYDPQILT NVKEIKVYTP YGEPSDNIIL GELEGRKVAF DATA SEQUENCE LPRHGRGHRI PPHKINYRAN IWALKSLGVK WVIAVSAVGS LRLDYKPGDF DATA SEQUENCE VVPNQFIDMT KGRTYTFFDG PTVAHVSMAD PFcEHLRSII LDSAKDLGIT DATA SEQUENCE THDKGTYICI EGPRFSTRAE SIVWKEVFKA DIIGMTLVPE VNLAcEAEMc DATA SEQUENCE YSVIGMVTDY DVFADIPVTA EEVTKVMAEN TAKVKKLLYE VIRRLPEKPD DATA SEQUENCE ERKCScCQAL KTALVL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.609 176.600 0.015 0.000 1.382 7 E CA 0.000 56.413 56.400 0.022 0.000 0.976 7 E CB 0.000 29.713 29.700 0.023 0.000 0.812 8 K N 0.786 121.196 120.400 0.017 0.000 2.508 8 K HA 0.901 5.221 4.320 -0.000 0.000 0.260 8 K C -1.314 175.299 176.600 0.021 0.000 0.949 8 K CA -0.410 55.884 56.287 0.011 0.000 0.834 8 K CB 2.235 34.742 32.500 0.011 0.000 1.365 8 K HN 0.194 nan 8.250 nan 0.000 0.437 9 A N 0.078 122.909 122.820 0.019 0.000 2.604 9 A HA 0.488 4.808 4.320 -0.000 0.000 0.295 9 A C 0.079 177.686 177.584 0.039 0.000 1.067 9 A CA -0.165 51.891 52.037 0.033 0.000 0.683 9 A CB 1.147 20.166 19.000 0.031 0.000 1.281 9 A HN 0.673 nan 8.150 nan 0.000 0.407 10 S N 0.211 115.951 115.700 0.067 0.000 2.520 10 S HA 0.361 4.831 4.470 -0.000 0.000 0.219 10 S C 0.269 174.975 174.600 0.178 0.000 1.028 10 S CA 0.169 58.437 58.200 0.113 0.000 0.921 10 S CB 0.029 63.319 63.200 0.150 0.000 0.844 10 S HN 0.551 nan 8.310 nan 0.000 0.495 11 I N 2.213 122.849 120.570 0.110 0.000 2.433 11 I HA 0.660 4.830 4.170 -0.000 0.000 0.292 11 I C 0.305 176.419 176.117 -0.005 0.000 1.001 11 I CA -0.797 60.554 61.300 0.086 0.000 1.119 11 I CB 0.929 38.921 38.000 -0.014 0.000 1.289 11 I HN 0.233 nan 8.210 nan 0.000 0.438 12 G N 6.585 115.379 108.800 -0.010 0.000 2.470 12 G HA2 0.691 4.651 3.960 -0.000 0.000 0.320 12 G HA3 0.691 4.651 3.960 -0.000 0.000 0.320 12 G C -0.840 173.975 174.900 -0.143 0.000 1.245 12 G CA -0.306 44.753 45.100 -0.067 0.000 0.935 12 G HN 0.331 nan 8.290 nan 0.000 0.476 13 I N 3.108 123.513 120.570 -0.275 0.000 2.355 13 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 13 I C -0.323 175.705 176.117 -0.148 0.000 0.999 13 I CA -0.698 60.412 61.300 -0.318 0.000 1.163 13 I CB 1.424 38.994 38.000 -0.717 0.000 1.316 13 I HN 0.310 nan 8.210 nan 0.000 0.454 14 I N 5.710 126.235 120.570 -0.075 0.000 2.354 14 I HA 0.641 4.811 4.170 -0.000 0.000 0.286 14 I C 0.622 176.743 176.117 0.006 0.000 1.007 14 I CA -0.066 61.229 61.300 -0.008 0.000 1.167 14 I CB 1.729 39.748 38.000 0.032 0.000 1.320 14 I HN 0.749 nan 8.210 nan 0.000 0.458 15 G N 4.003 112.832 108.800 0.048 0.000 3.008 15 G HA2 0.618 4.578 3.960 -0.000 0.000 0.148 15 G HA3 0.618 4.578 3.960 -0.000 0.000 0.148 15 G C -0.584 174.384 174.900 0.113 0.000 1.184 15 G CA -0.174 44.968 45.100 0.070 0.000 1.087 15 G HN 0.631 nan 8.290 nan 0.000 0.602 16 G N -0.431 108.451 108.800 0.136 0.000 2.521 16 G HA2 0.494 4.454 3.960 -0.000 0.000 0.323 16 G HA3 0.494 4.454 3.960 -0.000 0.000 0.323 16 G C -0.161 174.830 174.900 0.152 0.000 1.211 16 G CA 0.364 45.564 45.100 0.166 0.000 0.979 16 G HN 0.705 nan 8.290 nan 0.000 0.490 17 S N -1.725 114.060 115.700 0.142 0.000 2.593 17 S HA 0.465 4.935 4.470 -0.000 0.000 0.269 17 S C 1.527 176.194 174.600 0.113 0.000 1.334 17 S CA 1.177 59.449 58.200 0.119 0.000 1.015 17 S CB 0.573 63.832 63.200 0.098 0.000 0.912 17 S HN 2.102 nan 8.310 nan 0.000 0.541 18 G N 1.824 110.688 108.800 0.106 0.000 2.225 18 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 18 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 18 G C 0.576 175.535 174.900 0.099 0.000 0.988 18 G CA 0.433 45.585 45.100 0.088 0.000 0.625 18 G HN 0.612 nan 8.290 nan 0.000 0.527 19 L N 0.036 121.348 121.223 0.148 0.000 2.362 19 L HA 0.254 4.594 4.340 -0.000 0.000 0.219 19 L C 1.397 178.390 176.870 0.205 0.000 1.134 19 L CA 0.653 55.613 54.840 0.201 0.000 0.807 19 L CB -0.567 41.660 42.059 0.281 0.000 0.927 19 L HN 0.438 nan 8.230 nan 0.000 0.447 20 Y N 1.367 121.550 120.300 -0.195 0.000 2.537 20 Y HA 0.061 4.611 4.550 -0.000 0.000 0.339 20 Y C 0.341 176.118 175.900 -0.206 0.000 1.066 20 Y CA -0.957 56.772 58.100 -0.618 0.000 1.357 20 Y CB -0.162 37.902 38.460 -0.660 0.000 1.175 20 Y HN 0.042 nan 8.280 nan 0.000 0.525 21 D N 8.977 129.042 120.400 -0.558 0.000 2.454 21 D HA 0.234 4.874 4.640 -0.000 0.000 0.225 21 D C -2.245 173.557 176.300 -0.831 0.000 1.081 21 D CA -1.855 51.867 54.000 -0.464 0.000 0.864 21 D CB 1.866 42.544 40.800 -0.204 0.000 1.040 21 D HN 0.363 nan 8.370 nan 0.000 0.517 22 P HA -0.037 nan 4.420 nan 0.000 0.237 22 P C 0.630 177.744 177.300 -0.309 0.000 1.178 22 P CA 0.740 63.478 63.100 -0.603 0.000 0.766 22 P CB 0.183 31.677 31.700 -0.342 0.000 0.876 23 Q N -1.733 117.897 119.800 -0.282 0.000 2.188 23 Q HA 0.236 4.576 4.340 -0.000 0.000 0.212 23 Q C 0.648 176.526 176.000 -0.203 0.000 0.846 23 Q CA -0.048 55.640 55.803 -0.191 0.000 0.989 23 Q CB 0.482 29.133 28.738 -0.145 0.000 1.114 23 Q HN 0.188 nan 8.270 nan 0.000 0.488 24 I N 0.348 120.752 120.570 -0.277 0.000 4.620 24 I HA 0.266 4.436 4.170 -0.000 0.000 0.347 24 I C -0.537 175.428 176.117 -0.254 0.000 1.302 24 I CA -0.043 61.080 61.300 -0.295 0.000 1.277 24 I CB 1.082 38.805 38.000 -0.461 0.000 1.566 24 I HN 0.154 nan 8.210 nan 0.000 0.547 25 L N 0.797 121.895 121.223 -0.208 0.000 2.313 25 L HA 0.329 4.669 4.340 -0.000 0.000 0.283 25 L C 1.411 178.276 176.870 -0.009 0.000 1.013 25 L CA -0.033 54.773 54.840 -0.058 0.000 0.816 25 L CB 2.121 44.197 42.059 0.029 0.000 1.236 25 L HN 0.027 nan 8.230 nan 0.000 0.419 26 T N -0.242 114.326 114.554 0.023 0.000 2.824 26 T HA -0.077 4.273 4.350 -0.000 0.000 0.238 26 T C 0.909 175.639 174.700 0.051 0.000 1.067 26 T CA 0.456 62.571 62.100 0.025 0.000 1.286 26 T CB -0.287 68.590 68.868 0.016 0.000 0.980 26 T HN 0.474 nan 8.240 nan 0.000 0.414 27 N N 2.081 120.817 118.700 0.060 0.000 3.127 27 N HA 0.287 5.026 4.740 -0.000 0.000 0.317 27 N C -0.117 175.441 175.510 0.081 0.000 1.242 27 N CA -0.430 52.656 53.050 0.060 0.000 1.203 27 N CB -0.214 38.302 38.487 0.048 0.000 1.462 27 N HN 0.164 nan 8.380 nan 0.000 0.546 28 V N 1.396 121.374 119.914 0.105 0.000 3.239 28 V HA -0.055 4.065 4.120 -0.000 0.000 0.297 28 V C 0.205 176.334 176.094 0.060 0.000 1.206 28 V CA 0.782 63.158 62.300 0.127 0.000 1.325 28 V CB 0.685 32.616 31.823 0.179 0.000 0.981 28 V HN 0.539 nan 8.190 nan 0.000 0.513 29 K N 3.565 123.977 120.400 0.020 0.000 2.622 29 K HA 0.285 4.604 4.320 -0.000 0.000 0.263 29 K C -1.413 175.168 176.600 -0.031 0.000 0.947 29 K CA -0.560 55.729 56.287 0.004 0.000 0.885 29 K CB 1.141 33.653 32.500 0.019 0.000 1.362 29 K HN 0.868 nan 8.250 nan 0.000 0.413 30 E N 5.212 125.393 120.200 -0.031 0.000 2.171 30 E HA 0.543 4.893 4.350 -0.000 0.000 0.271 30 E C -0.781 175.804 176.600 -0.025 0.000 0.916 30 E CA -0.827 55.544 56.400 -0.047 0.000 0.774 30 E CB 1.033 30.702 29.700 -0.052 0.000 1.128 30 E HN 0.501 nan 8.360 nan 0.000 0.403 31 I N 0.441 120.995 120.570 -0.027 0.000 2.934 31 I HA 0.592 4.762 4.170 -0.000 0.000 0.306 31 I C -1.278 174.814 176.117 -0.042 0.000 1.110 31 I CA -1.191 60.098 61.300 -0.017 0.000 1.019 31 I CB 2.083 40.083 38.000 -0.000 0.000 1.227 31 I HN 0.338 nan 8.210 nan 0.000 0.434 32 K N 4.127 124.494 120.400 -0.055 0.000 2.323 32 K HA 0.693 5.013 4.320 -0.000 0.000 0.259 32 K C -1.608 174.870 176.600 -0.203 0.000 0.947 32 K CA -0.715 55.483 56.287 -0.148 0.000 0.819 32 K CB 2.177 34.576 32.500 -0.168 0.000 1.109 32 K HN 0.696 nan 8.250 nan 0.000 0.429 33 V N 4.884 124.659 119.914 -0.232 0.000 2.540 33 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 33 V C -1.653 174.273 176.094 -0.280 0.000 1.035 33 V CA -0.533 61.677 62.300 -0.151 0.000 0.873 33 V CB 0.797 32.652 31.823 0.054 0.000 0.992 33 V HN 0.755 nan 8.190 nan 0.000 0.428 34 Y N 4.213 124.543 120.300 0.050 0.000 2.308 34 Y HA 0.680 5.230 4.550 -0.000 0.000 0.329 34 Y C 1.074 176.909 175.900 -0.108 0.000 1.111 34 Y CA 0.311 58.394 58.100 -0.028 0.000 1.179 34 Y CB 1.782 40.212 38.460 -0.051 0.000 1.201 34 Y HN 0.909 nan 8.280 nan 0.000 0.483 35 T N -0.919 113.541 114.554 -0.156 0.000 2.907 35 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 35 T C -2.399 171.901 174.700 -0.667 0.000 1.066 35 T CA -2.508 59.204 62.100 -0.647 0.000 1.012 35 T CB 1.911 70.548 68.868 -0.385 0.000 1.184 35 T HN 0.251 nan 8.240 nan 0.000 0.522 36 P HA 0.120 nan 4.420 nan 0.000 0.234 36 P C -0.046 176.690 177.300 -0.940 0.000 1.167 36 P CA 0.643 63.179 63.100 -0.939 0.000 0.763 36 P CB -0.305 30.713 31.700 -1.137 0.000 0.835 37 Y N -1.415 118.706 120.300 -0.299 0.000 2.531 37 Y HA 0.459 5.009 4.550 -0.000 0.000 0.249 37 Y C 1.616 177.447 175.900 -0.115 0.000 1.168 37 Y CA 0.167 58.174 58.100 -0.155 0.000 1.226 37 Y CB 0.353 38.759 38.460 -0.089 0.000 1.177 37 Y HN -0.001 nan 8.280 nan 0.000 0.527 38 G N 1.477 110.245 108.800 -0.053 0.000 2.472 38 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.205 38 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.205 38 G C -0.872 174.016 174.900 -0.019 0.000 1.270 38 G CA -0.546 44.543 45.100 -0.018 0.000 0.974 38 G HN 0.279 nan 8.290 nan 0.000 0.542 39 E N 0.425 120.608 120.200 -0.028 0.000 2.202 39 E HA 0.674 5.024 4.350 -0.000 0.000 0.272 39 E C -2.723 173.842 176.600 -0.059 0.000 0.951 39 E CA -1.998 54.363 56.400 -0.065 0.000 0.813 39 E CB 1.975 31.617 29.700 -0.096 0.000 1.151 39 E HN 0.339 nan 8.360 nan 0.000 0.398 40 P HA -0.034 nan 4.420 nan 0.000 0.271 40 P C 0.315 177.561 177.300 -0.090 0.000 1.238 40 P CA -0.097 62.971 63.100 -0.054 0.000 0.794 40 P CB 0.510 32.190 31.700 -0.034 0.000 0.959 41 S N -1.013 114.618 115.700 -0.115 0.000 2.419 41 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 41 S C 0.648 175.191 174.600 -0.095 0.000 1.019 41 S CA 1.516 59.636 58.200 -0.134 0.000 0.982 41 S CB -0.454 62.640 63.200 -0.177 0.000 0.789 41 S HN 0.629 nan 8.310 nan 0.000 0.490 42 D N -1.359 118.995 120.400 -0.078 0.000 2.792 42 D HA 0.220 4.860 4.640 -0.000 0.000 0.335 42 D C -1.646 174.615 176.300 -0.065 0.000 1.353 42 D CA -0.691 53.270 54.000 -0.064 0.000 0.839 42 D CB 0.368 41.139 40.800 -0.049 0.000 1.396 42 D HN -0.159 nan 8.370 nan 0.000 0.479 43 N N 0.222 118.884 118.700 -0.063 0.000 2.482 43 N HA 0.309 5.049 4.740 -0.000 0.000 0.260 43 N C -0.165 175.314 175.510 -0.052 0.000 1.236 43 N CA 0.129 53.139 53.050 -0.065 0.000 0.938 43 N CB 0.530 38.980 38.487 -0.061 0.000 1.128 43 N HN 0.321 nan 8.380 nan 0.000 0.448 44 I N 1.599 122.144 120.570 -0.042 0.000 2.396 44 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 44 I C 0.415 176.508 176.117 -0.040 0.000 0.999 44 I CA -0.409 60.878 61.300 -0.021 0.000 1.310 44 I CB 0.901 38.901 38.000 -0.000 0.000 1.404 44 I HN 0.215 nan 8.210 nan 0.000 0.496 45 I N 6.756 127.297 120.570 -0.048 0.000 2.312 45 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 45 I C -0.716 175.400 176.117 -0.002 0.000 1.008 45 I CA -0.694 60.518 61.300 -0.147 0.000 1.226 45 I CB 1.174 38.883 38.000 -0.485 0.000 1.371 45 I HN 0.248 nan 8.210 nan 0.000 0.468 46 L N 6.081 127.307 121.223 0.006 0.000 2.307 46 L HA 0.764 5.104 4.340 -0.000 0.000 0.282 46 L C 0.462 177.405 176.870 0.122 0.000 1.051 46 L CA 0.082 54.971 54.840 0.082 0.000 0.804 46 L CB 1.383 43.472 42.059 0.051 0.000 1.197 46 L HN 0.669 nan 8.230 nan 0.000 0.431 47 G N 2.246 111.170 108.800 0.206 0.000 2.649 47 G HA2 0.636 4.596 3.960 -0.000 0.000 0.290 47 G HA3 0.636 4.596 3.960 -0.000 0.000 0.290 47 G C -1.547 173.468 174.900 0.193 0.000 1.426 47 G CA -0.440 44.804 45.100 0.240 0.000 0.794 47 G HN 0.419 nan 8.290 nan 0.000 0.483 48 E N -0.838 119.451 120.200 0.149 0.000 2.238 48 E HA 0.619 4.969 4.350 -0.000 0.000 0.267 48 E C -1.441 175.210 176.600 0.085 0.000 0.887 48 E CA -0.666 55.795 56.400 0.102 0.000 0.769 48 E CB 2.948 32.686 29.700 0.064 0.000 1.187 48 E HN 0.336 nan 8.360 nan 0.000 0.416 49 L N 3.010 124.277 121.223 0.072 0.000 2.491 49 L HA 0.277 4.617 4.340 -0.000 0.000 0.267 49 L C -0.791 176.094 176.870 0.024 0.000 0.971 49 L CA -0.135 54.731 54.840 0.043 0.000 0.857 49 L CB 0.773 42.889 42.059 0.096 0.000 1.226 49 L HN 0.641 nan 8.230 nan 0.000 0.408 50 E N 3.492 123.694 120.200 0.003 0.000 2.297 50 E HA -0.271 4.079 4.350 -0.000 0.000 0.228 50 E C 0.918 177.522 176.600 0.006 0.000 1.213 50 E CA 0.752 57.152 56.400 -0.001 0.000 0.712 50 E CB -1.434 28.264 29.700 -0.004 0.000 1.202 50 E HN 1.213 nan 8.360 nan 0.000 0.376 51 G N 0.299 109.107 108.800 0.013 0.000 2.155 51 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.257 51 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.257 51 G C 0.262 175.176 174.900 0.022 0.000 0.983 51 G CA 0.767 45.877 45.100 0.017 0.000 0.676 51 G HN 0.331 nan 8.290 nan 0.000 0.528 52 R N 0.406 120.921 120.500 0.025 0.000 2.338 52 R HA 0.567 4.907 4.340 -0.000 0.000 0.317 52 R C 0.177 176.505 176.300 0.048 0.000 0.968 52 R CA -0.578 55.537 56.100 0.026 0.000 0.849 52 R CB 0.602 30.905 30.300 0.004 0.000 1.128 52 R HN 0.181 nan 8.270 nan 0.000 0.448 53 K N 2.824 123.254 120.400 0.049 0.000 2.285 53 K HA 0.271 4.591 4.320 -0.000 0.000 0.286 53 K C -0.896 175.741 176.600 0.061 0.000 1.072 53 K CA -0.343 55.981 56.287 0.061 0.000 0.913 53 K CB 1.315 33.846 32.500 0.052 0.000 1.067 53 K HN 0.226 nan 8.250 nan 0.000 0.479 54 V N 2.061 122.028 119.914 0.088 0.000 2.628 54 V HA 0.615 4.735 4.120 -0.000 0.000 0.306 54 V C -0.491 175.650 176.094 0.078 0.000 1.045 54 V CA -0.967 61.366 62.300 0.055 0.000 0.905 54 V CB 1.798 33.669 31.823 0.080 0.000 0.997 54 V HN 0.842 nan 8.190 nan 0.000 0.436 55 A N 3.816 126.625 122.820 -0.018 0.000 2.330 55 A HA 0.878 5.198 4.320 -0.000 0.000 0.313 55 A C -1.250 176.298 177.584 -0.061 0.000 1.124 55 A CA -0.318 51.737 52.037 0.030 0.000 0.774 55 A CB 0.638 19.646 19.000 0.014 0.000 1.198 55 A HN 0.575 nan 8.150 nan 0.000 0.465 56 F N 1.989 121.929 119.950 -0.017 0.000 2.436 56 F HA 0.604 5.131 4.527 -0.000 0.000 0.340 56 F C -0.149 175.626 175.800 -0.042 0.000 1.113 56 F CA -0.798 57.193 58.000 -0.015 0.000 1.022 56 F CB 2.106 41.090 39.000 -0.025 0.000 1.128 56 F HN 0.365 nan 8.300 nan 0.000 0.466 57 L N 7.222 128.520 121.223 0.126 0.000 2.471 57 L HA 0.527 4.867 4.340 -0.000 0.000 0.263 57 L C -2.659 174.236 176.870 0.043 0.000 0.985 57 L CA -2.623 52.252 54.840 0.058 0.000 0.868 57 L CB 1.376 43.447 42.059 0.021 0.000 1.203 57 L HN 0.195 nan 8.230 nan 0.000 0.429 58 P HA 0.161 nan 4.420 nan 0.000 0.275 58 P C 0.301 177.558 177.300 -0.073 0.000 1.276 58 P CA -0.308 62.807 63.100 0.025 0.000 0.782 58 P CB 0.426 32.156 31.700 0.050 0.000 0.851 59 R N 3.776 124.192 120.500 -0.140 0.000 2.200 59 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 59 R C 0.856 176.858 176.300 -0.498 0.000 1.127 59 R CA 1.231 57.140 56.100 -0.318 0.000 0.989 59 R CB -0.703 29.380 30.300 -0.362 0.000 0.869 59 R HN 0.512 nan 8.270 nan 0.000 0.459 60 H N 0.383 119.321 119.070 -0.219 0.000 2.551 60 H HA 0.254 4.810 4.556 -0.000 0.000 0.271 60 H C 0.706 175.887 175.328 -0.245 0.000 0.984 60 H CA 0.715 56.549 56.048 -0.356 0.000 1.164 60 H CB 0.504 29.768 29.762 -0.830 0.000 1.437 60 H HN 0.522 nan 8.280 nan 0.000 0.550 61 G N 1.099 109.842 108.800 -0.095 0.000 2.733 61 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.686 61 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.686 61 G C 0.609 175.510 174.900 0.002 0.000 1.373 61 G CA -0.223 44.846 45.100 -0.050 0.000 0.838 61 G HN 0.334 nan 8.290 nan 0.000 0.588 62 R N 0.638 121.144 120.500 0.009 0.000 2.117 62 R HA -0.090 4.250 4.340 -0.000 0.000 0.243 62 R C 2.586 178.922 176.300 0.061 0.000 1.143 62 R CA 1.947 58.067 56.100 0.035 0.000 0.968 62 R CB -0.219 30.093 30.300 0.019 0.000 0.863 62 R HN 0.866 nan 8.270 nan 0.000 0.444 63 G N -1.573 107.261 108.800 0.057 0.000 3.448 63 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.261 63 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.261 63 G C -0.620 174.367 174.900 0.146 0.000 1.173 63 G CA -0.301 44.847 45.100 0.080 0.000 0.835 63 G HN 0.515 nan 8.290 nan 0.000 0.534 64 H N -0.523 118.571 119.070 0.040 0.000 2.591 64 H HA -0.193 4.363 4.556 -0.000 0.000 0.325 64 H C 1.652 176.992 175.328 0.020 0.000 1.096 64 H CA 0.633 56.707 56.048 0.043 0.000 1.108 64 H CB -0.504 29.250 29.762 -0.014 0.000 1.590 64 H HN 0.462 nan 8.280 nan 0.000 0.399 65 R N 0.983 121.516 120.500 0.055 0.000 2.308 65 R HA 0.266 4.606 4.340 -0.000 0.000 0.202 65 R C 0.123 176.424 176.300 0.001 0.000 0.898 65 R CA 0.512 56.636 56.100 0.040 0.000 1.046 65 R CB 0.910 31.219 30.300 0.016 0.000 1.026 65 R HN 0.296 nan 8.270 nan 0.000 0.512 66 I N 3.524 124.071 120.570 -0.038 0.000 2.355 66 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 66 I C -2.211 173.903 176.117 -0.006 0.000 0.999 66 I CA -2.559 58.698 61.300 -0.070 0.000 1.163 66 I CB 1.707 39.626 38.000 -0.135 0.000 1.316 66 I HN -0.225 nan 8.210 nan 0.000 0.454 67 P HA 0.242 nan 4.420 nan 0.000 0.276 67 P C -2.337 174.973 177.300 0.017 0.000 1.252 67 P CA -1.557 61.566 63.100 0.038 0.000 0.802 67 P CB 0.428 32.142 31.700 0.025 0.000 1.035 68 P HA -0.218 nan 4.420 nan 0.000 0.216 68 P C 1.458 178.869 177.300 0.186 0.000 1.157 68 P CA 1.912 65.146 63.100 0.223 0.000 0.880 68 P CB -0.669 31.195 31.700 0.274 0.000 0.791 69 H N -1.845 117.277 119.070 0.087 0.000 2.556 69 H HA 0.169 4.725 4.556 -0.000 0.000 0.268 69 H C 0.922 176.273 175.328 0.038 0.000 0.996 69 H CA 0.745 56.835 56.048 0.070 0.000 1.157 69 H CB -0.292 29.491 29.762 0.035 0.000 1.355 69 H HN 0.086 nan 8.280 nan 0.000 0.597 70 K N 0.929 121.094 120.400 -0.392 0.000 2.374 70 K HA 0.278 4.598 4.320 -0.000 0.000 0.202 70 K C 0.625 177.073 176.600 -0.253 0.000 1.040 70 K CA -0.402 55.699 56.287 -0.310 0.000 1.085 70 K CB 1.021 33.297 32.500 -0.373 0.000 0.873 70 K HN 0.269 nan 8.250 nan 0.000 0.539 71 I N 2.883 123.256 120.570 -0.328 0.000 2.683 71 I HA -0.097 4.073 4.170 -0.000 0.000 0.286 71 I C 0.844 176.638 176.117 -0.539 0.000 1.175 71 I CA 0.007 60.966 61.300 -0.568 0.000 1.429 71 I CB 0.147 37.523 38.000 -1.040 0.000 1.371 71 I HN -0.046 nan 8.210 nan 0.000 0.569 72 N N 6.678 125.149 118.700 -0.380 0.000 2.739 72 N HA 0.024 4.764 4.740 -0.000 0.000 0.266 72 N C 0.532 175.895 175.510 -0.244 0.000 1.168 72 N CA 0.175 53.088 53.050 -0.227 0.000 1.055 72 N CB 0.091 38.501 38.487 -0.130 0.000 1.393 72 N HN 0.378 nan 8.380 nan 0.000 0.514 73 Y N 1.464 121.660 120.300 -0.173 0.000 2.274 73 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 73 Y C 2.221 177.999 175.900 -0.203 0.000 1.145 73 Y CA 1.193 59.179 58.100 -0.191 0.000 1.203 73 Y CB 0.167 38.475 38.460 -0.253 0.000 0.984 73 Y HN 0.379 nan 8.280 nan 0.000 0.533 74 R N -0.462 119.941 120.500 -0.162 0.000 2.073 74 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 74 R C 2.526 178.899 176.300 0.121 0.000 1.120 74 R CA 0.982 56.894 56.100 -0.313 0.000 0.967 74 R CB -0.514 29.246 30.300 -0.900 0.000 0.862 74 R HN 0.313 nan 8.270 nan 0.000 0.436 75 A N 1.693 124.586 122.820 0.122 0.000 1.873 75 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 75 A C 1.717 179.440 177.584 0.232 0.000 1.186 75 A CA 1.500 53.680 52.037 0.239 0.000 0.616 75 A CB -0.472 18.591 19.000 0.106 0.000 0.823 75 A HN 0.234 nan 8.150 nan 0.000 0.442 76 N N 0.415 119.178 118.700 0.106 0.000 2.043 76 N HA -0.135 4.605 4.740 -0.000 0.000 0.193 76 N C 1.559 177.168 175.510 0.164 0.000 1.037 76 N CA 1.640 54.743 53.050 0.088 0.000 0.851 76 N CB -0.425 38.058 38.487 -0.006 0.000 1.027 76 N HN 0.386 nan 8.380 nan 0.000 0.422 77 I N -0.682 120.018 120.570 0.217 0.000 2.315 77 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 77 I C 2.197 178.484 176.117 0.283 0.000 1.117 77 I CA 0.524 61.977 61.300 0.255 0.000 1.404 77 I CB -1.096 37.084 38.000 0.300 0.000 1.071 77 I HN 0.252 nan 8.210 nan 0.000 0.419 78 W N 1.964 123.407 121.300 0.237 0.000 2.358 78 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 78 W C 2.664 179.214 176.519 0.051 0.000 1.208 78 W CA 2.503 59.905 57.345 0.094 0.000 1.274 78 W CB -0.006 29.587 29.460 0.222 0.000 1.138 78 W HN 0.122 nan 8.180 nan 0.000 0.515 79 A N 0.106 123.181 122.820 0.425 0.000 1.877 79 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 79 A C 2.035 179.640 177.584 0.034 0.000 1.186 79 A CA 1.819 54.022 52.037 0.277 0.000 0.620 79 A CB -1.109 18.026 19.000 0.224 0.000 0.822 79 A HN 0.367 nan 8.150 nan 0.000 0.443 80 L N -0.834 120.410 121.223 0.037 0.000 2.017 80 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 80 L C 2.638 179.455 176.870 -0.088 0.000 1.073 80 L CA 1.905 56.741 54.840 -0.007 0.000 0.745 80 L CB -0.413 41.664 42.059 0.031 0.000 0.894 80 L HN 0.378 nan 8.230 nan 0.000 0.432 81 K N 0.734 121.040 120.400 -0.156 0.000 2.063 81 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 81 K C 2.228 178.613 176.600 -0.359 0.000 1.048 81 K CA 1.934 58.067 56.287 -0.257 0.000 0.928 81 K CB -0.413 31.878 32.500 -0.349 0.000 0.713 81 K HN 0.349 nan 8.250 nan 0.000 0.442 82 S N 0.068 115.443 115.700 -0.541 0.000 2.442 82 S HA -0.099 4.370 4.470 -0.000 0.000 0.236 82 S C 1.787 176.248 174.600 -0.231 0.000 1.007 82 S CA 1.071 58.955 58.200 -0.527 0.000 0.965 82 S CB -0.482 62.273 63.200 -0.741 0.000 0.773 82 S HN 0.348 nan 8.310 nan 0.000 0.504 83 L N 0.834 121.967 121.223 -0.149 0.000 2.554 83 L HA 0.275 4.615 4.340 -0.000 0.000 0.226 83 L C 1.823 178.656 176.870 -0.061 0.000 1.137 83 L CA 0.416 55.214 54.840 -0.069 0.000 0.863 83 L CB -0.696 41.344 42.059 -0.032 0.000 0.985 83 L HN 0.622 nan 8.230 nan 0.000 0.451 84 G N 0.152 108.897 108.800 -0.092 0.000 2.132 84 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 84 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 84 G C 0.169 175.044 174.900 -0.041 0.000 0.989 84 G CA -0.093 44.966 45.100 -0.068 0.000 0.676 84 G HN 0.070 nan 8.290 nan 0.000 0.522 85 V N -0.073 119.817 119.914 -0.040 0.000 2.655 85 V HA 0.380 4.500 4.120 -0.000 0.000 0.300 85 V C 1.440 177.523 176.094 -0.018 0.000 1.044 85 V CA 1.324 63.624 62.300 -0.000 0.000 1.095 85 V CB 1.568 33.398 31.823 0.012 0.000 0.952 85 V HN 0.361 nan 8.190 nan 0.000 0.485 86 K N 2.796 123.194 120.400 -0.004 0.000 2.367 86 K HA 0.227 4.547 4.320 -0.000 0.000 0.198 86 K C -0.489 175.990 176.600 -0.202 0.000 1.132 86 K CA 0.186 56.387 56.287 -0.144 0.000 0.941 86 K CB 0.488 32.834 32.500 -0.256 0.000 1.052 86 K HN 0.664 nan 8.250 nan 0.000 0.507 87 W N 0.685 121.974 121.300 -0.018 0.000 2.478 87 W HA 0.521 5.181 4.660 -0.000 0.000 0.318 87 W C -0.910 175.590 176.519 -0.031 0.000 1.062 87 W CA -0.793 56.536 57.345 -0.026 0.000 1.210 87 W CB 1.416 30.839 29.460 -0.063 0.000 1.325 87 W HN -0.419 nan 8.180 nan 0.000 0.496 88 V N 5.448 125.483 119.914 0.202 0.000 2.483 88 V HA 0.430 4.550 4.120 -0.000 0.000 0.297 88 V C -0.326 175.727 176.094 -0.068 0.000 1.027 88 V CA -0.998 61.354 62.300 0.086 0.000 0.855 88 V CB 1.388 33.323 31.823 0.187 0.000 0.995 88 V HN 0.375 nan 8.190 nan 0.000 0.424 89 I N 4.364 124.862 120.570 -0.120 0.000 2.330 89 I HA 0.697 4.866 4.170 -0.000 0.000 0.289 89 I C 0.396 176.374 176.117 -0.232 0.000 1.001 89 I CA -0.346 60.837 61.300 -0.195 0.000 1.193 89 I CB 1.676 39.576 38.000 -0.166 0.000 1.345 89 I HN 0.672 nan 8.210 nan 0.000 0.461 90 A N 6.761 129.381 122.820 -0.332 0.000 2.304 90 A HA 0.799 5.119 4.320 -0.000 0.000 0.323 90 A C -0.608 176.887 177.584 -0.148 0.000 1.195 90 A CA -0.481 51.421 52.037 -0.225 0.000 0.826 90 A CB 1.085 19.907 19.000 -0.296 0.000 1.184 90 A HN 0.453 nan 8.150 nan 0.000 0.496 91 V N 1.766 121.634 119.914 -0.077 0.000 2.495 91 V HA 0.772 4.892 4.120 -0.000 0.000 0.298 91 V C 0.151 176.244 176.094 -0.001 0.000 1.031 91 V CA -0.314 61.940 62.300 -0.077 0.000 0.871 91 V CB 1.653 33.424 31.823 -0.086 0.000 0.988 91 V HN 0.984 nan 8.190 nan 0.000 0.432 92 S N 3.175 118.877 115.700 0.003 0.000 2.546 92 S HA 0.775 5.245 4.470 -0.000 0.000 0.272 92 S C -0.424 174.209 174.600 0.055 0.000 1.140 92 S CA -0.045 58.211 58.200 0.093 0.000 0.920 92 S CB 1.647 64.970 63.200 0.204 0.000 1.083 92 S HN 1.324 nan 8.310 nan 0.000 0.476 93 A N 2.908 125.776 122.820 0.080 0.000 2.425 93 A HA 0.665 4.985 4.320 -0.000 0.000 0.249 93 A C 0.209 177.825 177.584 0.053 0.000 1.084 93 A CA -0.038 52.028 52.037 0.047 0.000 0.781 93 A CB -0.110 18.930 19.000 0.067 0.000 1.019 93 A HN 1.691 nan 8.150 nan 0.000 0.490 94 V N -0.141 119.779 119.914 0.010 0.000 3.007 94 V HA 0.922 5.042 4.120 -0.000 0.000 0.311 94 V C 0.264 176.348 176.094 -0.017 0.000 1.120 94 V CA -0.237 62.041 62.300 -0.038 0.000 0.980 94 V CB 1.358 33.109 31.823 -0.119 0.000 1.033 94 V HN 1.365 nan 8.190 nan 0.000 0.429 95 G N 0.679 109.471 108.800 -0.015 0.000 2.425 95 G HA2 0.551 4.511 3.960 -0.000 0.000 0.302 95 G HA3 0.551 4.511 3.960 -0.000 0.000 0.302 95 G C -0.346 174.591 174.900 0.063 0.000 1.159 95 G CA -0.034 45.079 45.100 0.021 0.000 0.865 95 G HN 1.266 nan 8.290 nan 0.000 0.515 96 S N 0.278 116.050 115.700 0.119 0.000 2.525 96 S HA 0.429 4.899 4.470 -0.000 0.000 0.290 96 S C 0.603 175.451 174.600 0.413 0.000 1.152 96 S CA -0.804 57.533 58.200 0.228 0.000 1.072 96 S CB 1.030 64.371 63.200 0.234 0.000 1.027 96 S HN 0.405 nan 8.310 nan 0.000 0.500 97 L N 4.383 125.794 121.223 0.314 0.000 2.910 97 L HA 0.413 4.753 4.340 -0.000 0.000 0.252 97 L C 0.356 177.347 176.870 0.203 0.000 1.195 97 L CA -0.249 54.756 54.840 0.275 0.000 1.003 97 L CB -0.164 41.890 42.059 -0.008 0.000 1.328 97 L HN 0.653 nan 8.230 nan 0.000 0.540 98 R N -1.312 119.389 120.500 0.335 0.000 2.535 98 R HA 0.359 4.699 4.340 -0.000 0.000 0.274 98 R C 0.119 176.583 176.300 0.273 0.000 1.090 98 R CA -0.858 55.352 56.100 0.184 0.000 0.930 98 R CB 0.997 31.208 30.300 -0.148 0.000 1.223 98 R HN -0.088 nan 8.270 nan 0.000 0.441 99 L N 1.079 122.405 121.223 0.171 0.000 2.127 99 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 99 L C 1.506 178.522 176.870 0.244 0.000 1.089 99 L CA 1.789 56.675 54.840 0.077 0.000 0.757 99 L CB -0.511 41.503 42.059 -0.075 0.000 0.899 99 L HN 0.798 nan 8.230 nan 0.000 0.434 100 D N -1.594 118.928 120.400 0.204 0.000 2.347 100 D HA -0.182 4.458 4.640 -0.000 0.000 0.215 100 D C 0.348 176.863 176.300 0.358 0.000 0.976 100 D CA 0.445 54.595 54.000 0.250 0.000 0.884 100 D CB -0.172 40.752 40.800 0.207 0.000 0.915 100 D HN 0.168 nan 8.370 nan 0.000 0.526 101 Y N 1.627 121.946 120.300 0.030 0.000 2.454 101 Y HA 0.363 4.913 4.550 -0.000 0.000 0.345 101 Y C 0.574 176.533 175.900 0.098 0.000 0.970 101 Y CA -1.392 56.663 58.100 -0.076 0.000 1.204 101 Y CB 0.555 38.937 38.460 -0.129 0.000 1.122 101 Y HN -0.230 nan 8.280 nan 0.000 0.514 102 K N 4.796 125.329 120.400 0.220 0.000 2.123 102 K HA 0.484 4.803 4.320 -0.000 0.000 0.248 102 K C -2.726 173.821 176.600 -0.088 0.000 0.969 102 K CA -2.112 54.193 56.287 0.031 0.000 0.882 102 K CB 0.725 33.295 32.500 0.117 0.000 1.080 102 K HN 0.233 nan 8.250 nan 0.000 0.441 103 P HA -0.091 nan 4.420 nan 0.000 0.264 103 P C 0.629 177.904 177.300 -0.041 0.000 1.183 103 P CA 1.033 64.030 63.100 -0.171 0.000 0.763 103 P CB 0.484 32.056 31.700 -0.214 0.000 0.807 104 G N 2.067 110.882 108.800 0.025 0.000 2.308 104 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.221 104 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.221 104 G C -0.014 174.933 174.900 0.079 0.000 1.032 104 G CA -0.238 44.893 45.100 0.052 0.000 0.623 104 G HN 0.511 nan 8.290 nan 0.000 0.506 105 D N 0.984 121.437 120.400 0.089 0.000 2.362 105 D HA 0.571 5.211 4.640 -0.000 0.000 0.242 105 D C 0.397 176.908 176.300 0.351 0.000 1.132 105 D CA 0.137 54.198 54.000 0.102 0.000 0.907 105 D CB 0.380 41.273 40.800 0.155 0.000 1.195 105 D HN 0.015 nan 8.370 nan 0.000 0.429 106 F N 0.103 120.013 119.950 -0.067 0.000 2.450 106 F HA 0.585 5.112 4.527 -0.000 0.000 0.328 106 F C 0.357 176.124 175.800 -0.055 0.000 1.068 106 F CA -1.279 56.689 58.000 -0.054 0.000 1.007 106 F CB 1.101 40.059 39.000 -0.069 0.000 1.251 106 F HN -0.091 nan 8.300 nan 0.000 0.492 107 V N 1.468 121.460 119.914 0.129 0.000 2.851 107 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 107 V C -1.068 175.042 176.094 0.027 0.000 1.129 107 V CA -0.833 61.507 62.300 0.066 0.000 0.932 107 V CB 2.215 34.093 31.823 0.090 0.000 1.024 107 V HN 0.411 nan 8.190 nan 0.000 0.426 108 V N 6.270 126.190 119.914 0.011 0.000 2.250 108 V HA 0.332 4.451 4.120 -0.000 0.000 0.268 108 V C -2.049 174.004 176.094 -0.069 0.000 1.043 108 V CA -1.531 60.731 62.300 -0.063 0.000 0.814 108 V CB 1.351 33.146 31.823 -0.046 0.000 1.072 108 V HN 0.713 nan 8.190 nan 0.000 0.451 109 P HA 0.127 nan 4.420 nan 0.000 0.270 109 P C -0.035 177.175 177.300 -0.150 0.000 1.223 109 P CA 0.083 63.166 63.100 -0.028 0.000 0.785 109 P CB 0.950 32.709 31.700 0.100 0.000 0.923 110 N N -0.096 118.690 118.700 0.144 0.000 2.171 110 N HA 0.056 4.795 4.740 -0.000 0.000 0.212 110 N C 0.143 175.948 175.510 0.491 0.000 1.184 110 N CA 0.167 53.395 53.050 0.297 0.000 0.888 110 N CB 0.474 39.078 38.487 0.195 0.000 1.038 110 N HN 0.316 nan 8.380 nan 0.000 0.517 111 Q N 0.113 120.207 119.800 0.489 0.000 2.511 111 Q HA 0.471 4.811 4.340 -0.000 0.000 0.289 111 Q C -1.464 174.792 176.000 0.427 0.000 1.021 111 Q CA -0.617 55.376 55.803 0.316 0.000 0.785 111 Q CB 2.478 31.298 28.738 0.137 0.000 1.472 111 Q HN 0.224 nan 8.270 nan 0.000 0.411 112 F N -1.333 118.718 119.950 0.169 0.000 2.662 112 F HA 0.797 5.324 4.527 -0.000 0.000 0.312 112 F C -1.484 174.362 175.800 0.077 0.000 1.113 112 F CA -1.115 56.972 58.000 0.145 0.000 0.951 112 F CB 1.145 40.167 39.000 0.037 0.000 1.344 112 F HN 0.370 nan 8.300 nan 0.000 0.462 113 I N 1.903 122.721 120.570 0.413 0.000 2.478 113 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 113 I C -1.484 174.807 176.117 0.288 0.000 1.042 113 I CA -0.606 60.855 61.300 0.268 0.000 1.067 113 I CB 1.822 39.959 38.000 0.229 0.000 1.233 113 I HN 0.613 nan 8.210 nan 0.000 0.431 114 D N 7.488 128.052 120.400 0.273 0.000 2.339 114 D HA 0.288 4.928 4.640 -0.000 0.000 0.241 114 D C 0.112 176.414 176.300 0.003 0.000 1.183 114 D CA -0.086 53.985 54.000 0.117 0.000 0.859 114 D CB 0.985 41.851 40.800 0.110 0.000 1.067 114 D HN 0.277 nan 8.370 nan 0.000 0.484 115 M N 2.740 122.289 119.600 -0.083 0.000 2.589 115 M HA 0.073 4.553 4.480 -0.000 0.000 0.344 115 M C 0.273 176.539 176.300 -0.057 0.000 1.168 115 M CA -0.222 55.007 55.300 -0.118 0.000 0.956 115 M CB -0.366 32.017 32.600 -0.362 0.000 1.370 115 M HN 0.393 nan 8.290 nan 0.000 0.518 116 T N -1.359 113.188 114.554 -0.012 0.000 2.766 116 T HA 0.356 4.706 4.350 -0.000 0.000 0.295 116 T C 0.966 175.726 174.700 0.099 0.000 1.024 116 T CA -0.121 62.010 62.100 0.052 0.000 1.018 116 T CB 1.791 70.721 68.868 0.103 0.000 1.002 116 T HN 0.381 nan 8.240 nan 0.000 0.532 117 K N 0.170 120.642 120.400 0.119 0.000 2.443 117 K HA 0.327 4.647 4.320 -0.000 0.000 0.200 117 K C 1.515 178.206 176.600 0.153 0.000 1.278 117 K CA 0.060 56.420 56.287 0.123 0.000 0.925 117 K CB 0.608 33.151 32.500 0.071 0.000 1.225 117 K HN 0.674 nan 8.250 nan 0.000 0.514 118 G N 1.943 110.807 108.800 0.107 0.000 4.432 118 G HA2 0.193 4.153 3.960 -0.000 0.000 0.294 118 G HA3 0.193 4.153 3.960 -0.000 0.000 0.294 118 G C -0.299 174.579 174.900 -0.037 0.000 1.141 118 G CA -0.437 44.703 45.100 0.067 0.000 0.895 118 G HN -0.090 nan 8.290 nan 0.000 0.548 119 R N -0.337 120.052 120.500 -0.185 0.000 2.531 119 R HA 0.546 4.886 4.340 -0.000 0.000 0.260 119 R C -0.524 175.303 176.300 -0.788 0.000 1.144 119 R CA -0.406 55.412 56.100 -0.469 0.000 1.171 119 R CB 0.369 30.325 30.300 -0.572 0.000 1.199 119 R HN 0.035 nan 8.270 nan 0.000 0.594 120 T N 1.446 115.602 114.554 -0.664 0.000 2.749 120 T HA 0.230 4.580 4.350 -0.000 0.000 0.287 120 T C 0.030 174.309 174.700 -0.702 0.000 0.970 120 T CA -0.287 61.486 62.100 -0.544 0.000 0.980 120 T CB 0.313 68.993 68.868 -0.312 0.000 0.924 120 T HN 0.451 nan 8.240 nan 0.000 0.456 121 Y N 1.632 121.834 120.300 -0.164 0.000 2.457 121 Y HA 0.306 4.856 4.550 -0.000 0.000 0.263 121 Y C 1.588 177.360 175.900 -0.212 0.000 1.164 121 Y CA -0.337 57.648 58.100 -0.193 0.000 1.274 121 Y CB 0.874 39.263 38.460 -0.119 0.000 1.097 121 Y HN 0.540 nan 8.280 nan 0.000 0.523 122 T N -2.267 112.196 114.554 -0.152 0.000 2.802 122 T HA 0.258 4.608 4.350 -0.000 0.000 0.311 122 T C -0.370 174.179 174.700 -0.252 0.000 1.405 122 T CA -0.575 61.450 62.100 -0.124 0.000 1.016 122 T CB 0.409 69.330 68.868 0.088 0.000 1.352 122 T HN -0.101 nan 8.240 nan 0.000 0.498 123 F N 1.032 120.930 119.950 -0.087 0.000 2.664 123 F HA 0.425 4.952 4.527 -0.000 0.000 0.296 123 F C 0.604 176.200 175.800 -0.341 0.000 1.125 123 F CA -0.205 57.622 58.000 -0.288 0.000 1.444 123 F CB 0.106 38.835 39.000 -0.452 0.000 1.114 123 F HN 0.388 nan 8.300 nan 0.000 0.576 124 F N 0.778 120.822 119.950 0.156 0.000 2.384 124 F HA 0.229 4.756 4.527 -0.000 0.000 0.359 124 F C 0.689 176.513 175.800 0.040 0.000 1.143 124 F CA -0.589 57.464 58.000 0.088 0.000 1.216 124 F CB -0.037 38.981 39.000 0.031 0.000 1.512 124 F HN -0.133 nan 8.300 nan 0.000 0.573 125 D N 1.649 122.148 120.400 0.164 0.000 2.349 125 D HA 0.262 4.902 4.640 -0.000 0.000 0.214 125 D C 1.129 177.491 176.300 0.103 0.000 1.063 125 D CA 0.544 54.612 54.000 0.113 0.000 0.847 125 D CB 0.587 41.438 40.800 0.085 0.000 0.933 125 D HN 0.642 nan 8.370 nan 0.000 0.513 126 G N 1.935 110.813 108.800 0.130 0.000 2.587 126 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 126 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 126 G C -1.907 173.048 174.900 0.092 0.000 1.236 126 G CA -0.550 44.612 45.100 0.103 0.000 0.820 126 G HN -0.064 nan 8.290 nan 0.000 0.645 127 P HA 0.145 nan 4.420 nan 0.000 0.245 127 P C 0.524 177.877 177.300 0.089 0.000 1.212 127 P CA 0.669 63.813 63.100 0.074 0.000 0.774 127 P CB 0.229 31.961 31.700 0.054 0.000 0.999 128 T N 1.194 115.829 114.554 0.136 0.000 2.744 128 T HA 0.316 4.666 4.350 -0.000 0.000 0.291 128 T C 0.034 174.828 174.700 0.155 0.000 0.957 128 T CA -0.295 61.896 62.100 0.151 0.000 1.002 128 T CB 1.683 70.694 68.868 0.238 0.000 0.919 128 T HN -0.253 nan 8.240 nan 0.000 0.468 129 V N 3.087 123.024 119.914 0.039 0.000 2.439 129 V HA 0.764 4.884 4.120 -0.000 0.000 0.282 129 V C 0.213 176.169 176.094 -0.230 0.000 1.039 129 V CA -0.639 61.629 62.300 -0.053 0.000 0.913 129 V CB 1.110 32.921 31.823 -0.021 0.000 0.983 129 V HN 1.075 nan 8.190 nan 0.000 0.460 130 A N 4.037 126.579 122.820 -0.464 0.000 2.414 130 A HA 0.800 5.119 4.320 -0.000 0.000 0.306 130 A C -0.831 176.372 177.584 -0.635 0.000 1.054 130 A CA -0.574 51.093 52.037 -0.616 0.000 0.724 130 A CB 1.321 19.601 19.000 -1.201 0.000 1.267 130 A HN 0.872 nan 8.150 nan 0.000 0.418 131 H N 1.841 120.799 119.070 -0.186 0.000 2.716 131 H HA 0.257 4.813 4.556 -0.000 0.000 0.260 131 H C -0.614 174.653 175.328 -0.103 0.000 1.280 131 H CA -0.339 55.645 56.048 -0.107 0.000 1.506 131 H CB 1.220 30.936 29.762 -0.075 0.000 1.514 131 H HN 0.449 nan 8.280 nan 0.000 0.502 132 V N 2.900 122.797 119.914 -0.030 0.000 2.655 132 V HA 0.025 4.145 4.120 -0.000 0.000 0.300 132 V C 0.626 176.716 176.094 -0.006 0.000 1.044 132 V CA 0.107 62.391 62.300 -0.026 0.000 1.095 132 V CB 1.428 33.240 31.823 -0.019 0.000 0.952 132 V HN 0.735 nan 8.190 nan 0.000 0.485 133 S N 6.792 122.482 115.700 -0.018 0.000 2.548 133 S HA 0.447 4.917 4.470 -0.000 0.000 0.277 133 S C 0.060 174.636 174.600 -0.041 0.000 1.315 133 S CA -0.342 57.842 58.200 -0.028 0.000 1.050 133 S CB 0.433 63.615 63.200 -0.029 0.000 0.918 133 S HN 0.819 nan 8.310 nan 0.000 0.497 134 M N 4.234 123.795 119.600 -0.066 0.000 3.262 134 M HA 0.244 4.724 4.480 -0.000 0.000 0.450 134 M C 1.271 177.481 176.300 -0.150 0.000 1.524 134 M CA -0.354 54.886 55.300 -0.100 0.000 0.770 134 M CB 0.301 32.843 32.600 -0.097 0.000 1.459 134 M HN 0.811 nan 8.290 nan 0.000 0.517 135 A N 0.442 123.199 122.820 -0.105 0.000 1.892 135 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 135 A C 0.623 178.150 177.584 -0.094 0.000 1.188 135 A CA 1.516 53.493 52.037 -0.100 0.000 0.631 135 A CB -0.111 18.853 19.000 -0.060 0.000 0.822 135 A HN 0.469 nan 8.150 nan 0.000 0.447 136 D N -0.832 119.533 120.400 -0.058 0.000 2.458 136 D HA 0.247 4.887 4.640 -0.000 0.000 0.258 136 D C -1.982 174.301 176.300 -0.028 0.000 1.134 136 D CA -1.275 52.721 54.000 -0.008 0.000 0.915 136 D CB 1.122 41.944 40.800 0.037 0.000 1.028 136 D HN 0.228 nan 8.370 nan 0.000 0.508 137 P HA -0.110 nan 4.420 nan 0.000 0.222 137 P C 0.235 177.383 177.300 -0.253 0.000 1.147 137 P CA 0.625 63.574 63.100 -0.253 0.000 0.790 137 P CB 0.313 31.757 31.700 -0.427 0.000 0.780 138 F N -0.777 119.265 119.950 0.154 0.000 2.457 138 F HA 0.351 4.877 4.527 -0.000 0.000 0.330 138 F C 1.040 176.928 175.800 0.146 0.000 1.069 138 F CA -1.181 56.933 58.000 0.189 0.000 1.009 138 F CB 0.451 39.567 39.000 0.194 0.000 1.276 138 F HN -0.225 nan 8.300 nan 0.000 0.492 139 c N 2.712 121.549 118.600 0.395 0.000 2.322 139 c HA 0.192 4.762 4.570 -0.000 0.000 0.343 139 c C 1.742 175.981 174.090 0.249 0.000 1.190 139 c CA -0.481 56.002 56.329 0.256 0.000 1.704 139 c CB -1.025 41.613 42.510 0.213 0.000 2.293 139 c HN 0.930 nan 8.230 nan 0.000 0.523 140 E N 2.348 122.673 120.200 0.209 0.000 2.118 140 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 140 E C 1.771 178.512 176.600 0.235 0.000 0.992 140 E CA 1.919 58.429 56.400 0.185 0.000 0.804 140 E CB -0.434 29.344 29.700 0.131 0.000 0.741 140 E HN 0.963 nan 8.360 nan 0.000 0.458 141 H N -1.268 117.893 119.070 0.153 0.000 2.290 141 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 141 H C 2.022 177.515 175.328 0.274 0.000 1.087 141 H CA 1.374 57.548 56.048 0.210 0.000 1.291 141 H CB -0.038 29.870 29.762 0.243 0.000 1.369 141 H HN 0.223 nan 8.280 nan 0.000 0.492 142 L N 1.231 122.717 121.223 0.438 0.000 2.093 142 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 142 L C 2.335 179.299 176.870 0.156 0.000 1.085 142 L CA 1.317 56.344 54.840 0.312 0.000 0.755 142 L CB -0.448 41.836 42.059 0.376 0.000 0.904 142 L HN 0.158 nan 8.230 nan 0.000 0.435 143 R N -0.505 120.088 120.500 0.155 0.000 2.083 143 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 143 R C 2.347 178.695 176.300 0.080 0.000 1.137 143 R CA 1.786 57.935 56.100 0.083 0.000 0.951 143 R CB -0.751 29.599 30.300 0.084 0.000 0.851 143 R HN 0.637 nan 8.270 nan 0.000 0.434 144 S N 0.682 116.454 115.700 0.119 0.000 2.423 144 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 144 S C 2.043 176.689 174.600 0.076 0.000 1.014 144 S CA 0.793 59.050 58.200 0.096 0.000 0.965 144 S CB -0.365 62.898 63.200 0.106 0.000 0.785 144 S HN 0.216 nan 8.310 nan 0.000 0.495 145 I N 1.372 121.992 120.570 0.083 0.000 2.315 145 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 145 I C 2.344 178.453 176.117 -0.014 0.000 1.117 145 I CA 1.136 62.446 61.300 0.017 0.000 1.404 145 I CB -0.415 37.552 38.000 -0.054 0.000 1.071 145 I HN 0.273 nan 8.210 nan 0.000 0.419 146 I N 0.629 121.193 120.570 -0.012 0.000 2.179 146 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 146 I C 2.467 178.583 176.117 -0.002 0.000 1.088 146 I CA 1.552 62.840 61.300 -0.019 0.000 1.357 146 I CB -0.287 37.699 38.000 -0.024 0.000 1.051 146 I HN 0.195 nan 8.210 nan 0.000 0.409 147 L N 0.177 121.404 121.223 0.008 0.000 2.083 147 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 147 L C 2.167 179.037 176.870 -0.000 0.000 1.083 147 L CA 1.201 56.044 54.840 0.006 0.000 0.752 147 L CB -0.676 41.392 42.059 0.014 0.000 0.899 147 L HN 0.240 nan 8.230 nan 0.000 0.433 148 D N -0.362 120.041 120.400 0.006 0.000 2.097 148 D HA -0.147 4.492 4.640 -0.000 0.000 0.195 148 D C 2.412 178.707 176.300 -0.009 0.000 0.989 148 D CA 1.496 55.497 54.000 0.002 0.000 0.827 148 D CB -0.115 40.691 40.800 0.010 0.000 0.966 148 D HN 0.138 nan 8.370 nan 0.000 0.456 149 S N 0.459 116.152 115.700 -0.013 0.000 2.368 149 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 149 S C 2.100 176.689 174.600 -0.018 0.000 1.030 149 S CA 1.097 59.286 58.200 -0.017 0.000 0.999 149 S CB -0.249 62.938 63.200 -0.023 0.000 0.844 149 S HN 0.371 nan 8.310 nan 0.000 0.459 150 A N 1.934 124.745 122.820 -0.016 0.000 1.902 150 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 150 A C 2.059 179.611 177.584 -0.053 0.000 1.181 150 A CA 1.633 53.651 52.037 -0.031 0.000 0.623 150 A CB -0.494 18.495 19.000 -0.018 0.000 0.818 150 A HN 0.407 nan 8.150 nan 0.000 0.443 151 K N -0.389 119.986 120.400 -0.041 0.000 2.057 151 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 151 K C 1.128 177.705 176.600 -0.038 0.000 1.049 151 K CA 1.786 58.047 56.287 -0.043 0.000 0.931 151 K CB -0.310 32.173 32.500 -0.029 0.000 0.714 151 K HN 0.368 nan 8.250 nan 0.000 0.440 152 D N 0.921 121.304 120.400 -0.028 0.000 2.144 152 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 152 D C 1.845 178.127 176.300 -0.030 0.000 0.978 152 D CA 0.840 54.825 54.000 -0.024 0.000 0.833 152 D CB -0.014 40.776 40.800 -0.017 0.000 0.961 152 D HN 0.251 nan 8.370 nan 0.000 0.470 153 L N -0.443 120.758 121.223 -0.036 0.000 2.554 153 L HA 0.154 4.494 4.340 -0.000 0.000 0.226 153 L C 1.365 178.197 176.870 -0.062 0.000 1.137 153 L CA 0.355 55.170 54.840 -0.042 0.000 0.863 153 L CB -0.181 41.854 42.059 -0.039 0.000 0.985 153 L HN 0.084 nan 8.230 nan 0.000 0.451 154 G N 1.163 109.922 108.800 -0.069 0.000 2.176 154 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 154 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 154 G C 0.100 174.925 174.900 -0.125 0.000 1.024 154 G CA -0.126 44.924 45.100 -0.083 0.000 0.755 154 G HN 0.318 nan 8.290 nan 0.000 0.507 155 I N 1.715 122.190 120.570 -0.158 0.000 2.315 155 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 155 I C 0.935 176.893 176.117 -0.265 0.000 1.006 155 I CA -0.603 60.541 61.300 -0.260 0.000 1.265 155 I CB 1.250 39.048 38.000 -0.336 0.000 1.387 155 I HN 0.018 nan 8.210 nan 0.000 0.475 156 T N 5.065 119.452 114.554 -0.279 0.000 2.778 156 T HA 0.072 4.422 4.350 -0.000 0.000 0.282 156 T C 0.054 174.562 174.700 -0.321 0.000 0.983 156 T CA 0.410 62.343 62.100 -0.279 0.000 1.193 156 T CB -0.234 68.490 68.868 -0.240 0.000 0.938 156 T HN 0.600 nan 8.240 nan 0.000 0.523 157 T N 4.129 118.484 114.554 -0.332 0.000 3.109 157 T HA 0.211 4.561 4.350 -0.000 0.000 0.311 157 T C -0.551 173.928 174.700 -0.369 0.000 1.011 157 T CA -0.802 61.153 62.100 -0.242 0.000 1.026 157 T CB 0.741 69.565 68.868 -0.073 0.000 1.047 157 T HN 0.555 nan 8.240 nan 0.000 0.448 158 H N 2.608 121.572 119.070 -0.177 0.000 2.652 158 H HA 0.137 4.693 4.556 -0.000 0.000 0.349 158 H C 0.481 175.759 175.328 -0.083 0.000 1.099 158 H CA -0.060 55.857 56.048 -0.218 0.000 1.417 158 H CB 1.215 30.599 29.762 -0.629 0.000 1.457 158 H HN 0.726 nan 8.280 nan 0.000 0.568 159 D N 0.767 121.210 120.400 0.073 0.000 2.358 159 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 159 D C 0.067 176.427 176.300 0.101 0.000 1.123 159 D CA -0.413 53.627 54.000 0.066 0.000 0.833 159 D CB 0.254 41.083 40.800 0.049 0.000 0.946 159 D HN 0.501 nan 8.370 nan 0.000 0.505 160 K N -2.682 117.809 120.400 0.153 0.000 2.672 160 K HA 0.707 5.027 4.320 -0.000 0.000 0.295 160 K C -0.543 176.208 176.600 0.252 0.000 1.042 160 K CA -0.721 55.667 56.287 0.169 0.000 0.869 160 K CB 1.062 33.658 32.500 0.160 0.000 1.541 160 K HN 0.184 nan 8.250 nan 0.000 0.396 161 G N -0.118 108.825 108.800 0.239 0.000 2.343 161 G HA2 0.353 4.313 3.960 -0.000 0.000 0.298 161 G HA3 0.353 4.313 3.960 -0.000 0.000 0.298 161 G C -1.623 173.430 174.900 0.256 0.000 1.644 161 G CA -0.683 44.585 45.100 0.281 0.000 0.958 161 G HN 0.619 nan 8.290 nan 0.000 0.702 162 T N 1.460 116.150 114.554 0.227 0.000 2.758 162 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 162 T C -0.929 173.956 174.700 0.308 0.000 0.981 162 T CA -0.187 62.068 62.100 0.258 0.000 0.965 162 T CB 1.202 70.177 68.868 0.178 0.000 0.927 162 T HN 0.572 nan 8.240 nan 0.000 0.448 163 Y N 4.592 125.038 120.300 0.244 0.000 2.341 163 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 163 Y C -0.440 175.554 175.900 0.157 0.000 0.997 163 Y CA -1.941 56.283 58.100 0.207 0.000 1.149 163 Y CB 0.373 38.995 38.460 0.270 0.000 1.171 163 Y HN 0.638 nan 8.280 nan 0.000 0.494 164 I N 7.111 127.838 120.570 0.262 0.000 2.321 164 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 164 I C -0.972 175.212 176.117 0.113 0.000 0.998 164 I CA -0.362 60.994 61.300 0.094 0.000 1.227 164 I CB 0.274 38.128 38.000 -0.243 0.000 1.368 164 I HN 0.773 nan 8.210 nan 0.000 0.466 165 C N 9.034 128.436 119.300 0.169 0.000 2.246 165 C HA 0.537 4.997 4.460 -0.000 0.000 0.329 165 C C 0.317 175.263 174.990 -0.073 0.000 1.221 165 C CA -0.765 58.343 59.018 0.150 0.000 1.697 165 C CB -1.161 26.614 27.740 0.058 0.000 2.312 165 C HN 0.686 nan 8.230 nan 0.000 0.509 166 I N 2.952 123.466 120.570 -0.093 0.000 2.783 166 I HA 0.584 4.754 4.170 -0.000 0.000 0.312 166 I C 1.107 177.216 176.117 -0.014 0.000 0.988 166 I CA -0.426 60.804 61.300 -0.117 0.000 1.182 166 I CB 0.894 38.827 38.000 -0.111 0.000 1.368 166 I HN 0.512 nan 8.210 nan 0.000 0.511 167 E N 2.892 123.092 120.200 -0.000 0.000 2.072 167 E HA 0.144 4.494 4.350 -0.000 0.000 0.191 167 E C 1.049 177.653 176.600 0.008 0.000 0.985 167 E CA 1.470 57.881 56.400 0.018 0.000 0.801 167 E CB -0.519 29.190 29.700 0.015 0.000 0.750 167 E HN 1.085 nan 8.360 nan 0.000 0.452 168 G N -0.019 108.773 108.800 -0.014 0.000 2.692 168 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.248 168 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.248 168 G C -1.402 173.417 174.900 -0.135 0.000 1.340 168 G CA 0.132 45.195 45.100 -0.062 0.000 0.896 168 G HN 0.293 nan 8.290 nan 0.000 0.570 169 P HA 0.031 nan 4.420 nan 0.000 0.225 169 P C 1.012 178.169 177.300 -0.239 0.000 1.156 169 P CA 0.931 63.953 63.100 -0.130 0.000 0.787 169 P CB -0.046 31.627 31.700 -0.045 0.000 0.802 170 R N -0.338 120.065 120.500 -0.162 0.000 2.784 170 R HA 0.170 4.510 4.340 -0.000 0.000 0.266 170 R C -0.319 175.900 176.300 -0.134 0.000 1.044 170 R CA -0.285 55.735 56.100 -0.133 0.000 1.151 170 R CB -0.214 30.076 30.300 -0.017 0.000 1.037 170 R HN -0.178 nan 8.270 nan 0.000 0.478 171 F N 0.467 120.454 119.950 0.062 0.000 2.378 171 F HA 0.186 4.713 4.527 -0.000 0.000 0.319 171 F C 0.969 176.830 175.800 0.102 0.000 1.155 171 F CA -0.275 57.774 58.000 0.081 0.000 1.157 171 F CB 1.095 40.138 39.000 0.072 0.000 1.252 171 F HN 0.564 nan 8.300 nan 0.000 0.550 172 S N 0.430 116.368 115.700 0.398 0.000 2.563 172 S HA 0.038 4.508 4.470 -0.000 0.000 0.284 172 S C 0.226 174.940 174.600 0.190 0.000 1.331 172 S CA -0.320 58.065 58.200 0.308 0.000 1.047 172 S CB 0.356 63.795 63.200 0.399 0.000 0.859 172 S HN 0.576 nan 8.310 nan 0.000 0.514 173 T N 1.504 116.124 114.554 0.110 0.000 2.904 173 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 173 T C 1.596 176.297 174.700 0.002 0.000 1.018 173 T CA -0.453 61.674 62.100 0.044 0.000 1.075 173 T CB 0.570 69.441 68.868 0.005 0.000 0.986 173 T HN 0.635 nan 8.240 nan 0.000 0.523 174 R N 1.886 122.388 120.500 0.004 0.000 2.091 174 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 174 R C 2.316 178.574 176.300 -0.070 0.000 1.136 174 R CA 1.764 57.862 56.100 -0.003 0.000 0.959 174 R CB -0.525 29.782 30.300 0.012 0.000 0.856 174 R HN 0.705 nan 8.270 nan 0.000 0.437 175 A N 0.721 123.484 122.820 -0.097 0.000 1.933 175 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 175 A C 1.882 179.279 177.584 -0.313 0.000 1.175 175 A CA 1.543 53.489 52.037 -0.152 0.000 0.628 175 A CB -0.374 18.555 19.000 -0.118 0.000 0.814 175 A HN 0.504 nan 8.150 nan 0.000 0.444 176 E N -0.690 119.272 120.200 -0.398 0.000 2.051 176 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 176 E C 2.294 178.094 176.600 -1.333 0.000 0.991 176 E CA 1.247 57.111 56.400 -0.893 0.000 0.799 176 E CB -0.187 29.185 29.700 -0.546 0.000 0.748 176 E HN 0.568 nan 8.360 nan 0.000 0.449 177 S N 0.224 115.564 115.700 -0.600 0.000 2.368 177 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 177 S C 1.917 176.347 174.600 -0.283 0.000 1.030 177 S CA 0.701 58.732 58.200 -0.281 0.000 0.999 177 S CB -0.074 63.165 63.200 0.065 0.000 0.844 177 S HN 0.095 nan 8.310 nan 0.000 0.459 178 I N 1.547 121.967 120.570 -0.249 0.000 2.208 178 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 178 I C 2.379 178.370 176.117 -0.209 0.000 1.097 178 I CA 0.843 62.022 61.300 -0.202 0.000 1.363 178 I CB -1.456 36.467 38.000 -0.127 0.000 1.051 178 I HN 0.169 nan 8.210 nan 0.000 0.413 179 V N -0.557 119.163 119.914 -0.323 0.000 2.427 179 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 179 V C 2.318 178.444 176.094 0.053 0.000 1.051 179 V CA 1.504 63.689 62.300 -0.191 0.000 1.048 179 V CB -0.682 30.925 31.823 -0.360 0.000 0.666 179 V HN 0.434 nan 8.190 nan 0.000 0.456 180 W N 0.321 121.565 121.300 -0.094 0.000 2.355 180 W HA -0.184 4.475 4.660 -0.000 0.000 0.309 180 W C 2.556 179.045 176.519 -0.050 0.000 1.206 180 W CA 1.176 58.436 57.345 -0.142 0.000 1.284 180 W CB -0.217 29.143 29.460 -0.166 0.000 1.145 180 W HN 0.125 nan 8.180 nan 0.000 0.502 181 K N 1.228 121.669 120.400 0.068 0.000 1.980 181 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 181 K C 1.780 178.353 176.600 -0.046 0.000 1.043 181 K CA 1.752 57.978 56.287 -0.101 0.000 0.938 181 K CB -0.365 31.869 32.500 -0.443 0.000 0.724 181 K HN 0.075 nan 8.250 nan 0.000 0.438 182 E N 0.059 120.220 120.200 -0.064 0.000 2.152 182 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 182 E C 1.970 178.589 176.600 0.032 0.000 0.983 182 E CA 1.113 57.495 56.400 -0.030 0.000 0.818 182 E CB 0.295 29.966 29.700 -0.048 0.000 0.758 182 E HN 0.153 nan 8.360 nan 0.000 0.467 183 V N -0.122 119.859 119.914 0.111 0.000 2.521 183 V HA -0.074 4.046 4.120 -0.000 0.000 0.239 183 V C 1.561 177.748 176.094 0.154 0.000 1.053 183 V CA 0.973 63.351 62.300 0.130 0.000 1.073 183 V CB -0.266 31.669 31.823 0.186 0.000 0.746 183 V HN 0.123 nan 8.190 nan 0.000 0.476 184 F N 0.395 120.399 119.950 0.090 0.000 2.558 184 F HA 0.179 4.706 4.527 -0.000 0.000 0.298 184 F C 1.443 177.279 175.800 0.061 0.000 1.119 184 F CA 0.225 58.286 58.000 0.103 0.000 1.451 184 F CB -0.572 38.540 39.000 0.187 0.000 1.091 184 F HN 0.092 nan 8.300 nan 0.000 0.563 185 K N -0.484 120.045 120.400 0.215 0.000 3.069 185 K HA -0.189 4.131 4.320 -0.000 0.000 0.267 185 K C 0.251 176.909 176.600 0.097 0.000 1.082 185 K CA 0.177 56.523 56.287 0.099 0.000 0.782 185 K CB -1.613 30.919 32.500 0.052 0.000 1.230 185 K HN 0.259 nan 8.250 nan 0.000 0.488 186 A N 0.447 123.351 122.820 0.140 0.000 2.366 186 A HA 0.211 4.531 4.320 -0.000 0.000 0.249 186 A C 0.872 178.469 177.584 0.022 0.000 1.084 186 A CA 0.009 52.110 52.037 0.106 0.000 0.794 186 A CB 0.328 19.390 19.000 0.105 0.000 1.034 186 A HN 0.268 nan 8.150 nan 0.000 0.491 187 D N -0.688 119.720 120.400 0.012 0.000 2.514 187 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 187 D C 0.538 176.828 176.300 -0.016 0.000 1.036 187 D CA 1.083 55.025 54.000 -0.097 0.000 0.911 187 D CB 0.253 40.967 40.800 -0.144 0.000 1.145 187 D HN 0.662 nan 8.370 nan 0.000 0.495 188 I N -1.762 118.834 120.570 0.043 0.000 3.074 188 I HA 0.580 4.750 4.170 -0.000 0.000 0.310 188 I C -1.317 174.699 176.117 -0.170 0.000 1.153 188 I CA -1.231 60.066 61.300 -0.005 0.000 0.993 188 I CB 3.262 41.278 38.000 0.026 0.000 1.237 188 I HN -0.277 nan 8.210 nan 0.000 0.443 189 I N 1.920 122.338 120.570 -0.253 0.000 2.619 189 I HA 0.882 5.052 4.170 -0.000 0.000 0.292 189 I C -0.548 175.335 176.117 -0.390 0.000 1.100 189 I CA -0.110 60.995 61.300 -0.324 0.000 1.043 189 I CB 1.964 39.910 38.000 -0.089 0.000 1.239 189 I HN 0.984 nan 8.210 nan 0.000 0.420 190 G N 5.301 113.860 108.800 -0.403 0.000 2.682 190 G HA2 0.443 4.402 3.960 -0.000 0.000 0.303 190 G HA3 0.443 4.402 3.960 -0.000 0.000 0.303 190 G C -0.684 174.326 174.900 0.182 0.000 1.341 190 G CA -0.546 44.507 45.100 -0.079 0.000 0.784 190 G HN 0.546 nan 8.290 nan 0.000 0.497 191 M N 0.013 119.761 119.600 0.247 0.000 2.260 191 M HA 0.159 4.639 4.480 -0.000 0.000 0.326 191 M C 1.702 178.121 176.300 0.198 0.000 0.930 191 M CA 0.730 56.144 55.300 0.190 0.000 1.051 191 M CB 1.307 33.995 32.600 0.147 0.000 1.748 191 M HN 0.574 nan 8.290 nan 0.000 0.606 192 T N -2.055 112.648 114.554 0.248 0.000 3.010 192 T HA 0.250 4.600 4.350 -0.000 0.000 0.257 192 T C 1.495 176.224 174.700 0.049 0.000 1.020 192 T CA -0.276 61.951 62.100 0.211 0.000 0.938 192 T CB 0.256 69.279 68.868 0.259 0.000 1.049 192 T HN 0.240 nan 8.240 nan 0.000 0.522 193 L N 1.404 122.578 121.223 -0.082 0.000 2.012 193 L HA 0.107 4.446 4.340 -0.000 0.000 0.210 193 L C 0.328 176.897 176.870 -0.502 0.000 1.073 193 L CA 1.269 55.889 54.840 -0.367 0.000 0.748 193 L CB -0.064 41.427 42.059 -0.946 0.000 0.891 193 L HN 0.191 nan 8.230 nan 0.000 0.431 194 V N 0.958 120.552 119.914 -0.533 0.000 2.427 194 V HA 0.223 4.343 4.120 -0.000 0.000 0.286 194 V C -1.564 174.150 176.094 -0.634 0.000 1.034 194 V CA -0.966 60.994 62.300 -0.566 0.000 0.893 194 V CB 1.194 32.746 31.823 -0.453 0.000 0.982 194 V HN 0.180 nan 8.190 nan 0.000 0.452 195 P HA 0.063 nan 4.420 nan 0.000 0.257 195 P C 0.998 177.947 177.300 -0.584 0.000 1.281 195 P CA 0.200 62.947 63.100 -0.589 0.000 0.826 195 P CB 0.572 31.953 31.700 -0.532 0.000 1.237 196 E N 0.484 120.308 120.200 -0.627 0.000 2.065 196 E HA -0.178 4.172 4.350 -0.000 0.000 0.201 196 E C 1.801 178.095 176.600 -0.510 0.000 1.016 196 E CA 1.320 57.547 56.400 -0.288 0.000 0.818 196 E CB -0.411 29.285 29.700 -0.007 0.000 0.749 196 E HN -0.028 nan 8.360 nan 0.000 0.453 197 V N 1.321 120.827 119.914 -0.679 0.000 2.427 197 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 197 V C 1.587 177.360 176.094 -0.536 0.000 1.051 197 V CA 2.168 63.928 62.300 -0.899 0.000 1.048 197 V CB -0.484 30.896 31.823 -0.737 0.000 0.666 197 V HN 0.330 nan 8.190 nan 0.000 0.456 198 N N 0.508 118.978 118.700 -0.384 0.000 2.043 198 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 198 N C 1.713 177.124 175.510 -0.164 0.000 1.037 198 N CA 2.077 55.009 53.050 -0.197 0.000 0.851 198 N CB -0.698 37.705 38.487 -0.139 0.000 1.027 198 N HN 0.451 nan 8.380 nan 0.000 0.422 199 L N 0.504 121.579 121.223 -0.245 0.000 2.046 199 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 199 L C 2.392 179.295 176.870 0.055 0.000 1.077 199 L CA 1.223 55.953 54.840 -0.184 0.000 0.747 199 L CB -0.560 41.251 42.059 -0.414 0.000 0.896 199 L HN 0.142 nan 8.230 nan 0.000 0.432 200 A N -1.058 121.695 122.820 -0.112 0.000 1.933 200 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 200 A C 2.478 180.058 177.584 -0.006 0.000 1.175 200 A CA 1.796 53.801 52.037 -0.054 0.000 0.628 200 A CB -1.192 17.665 19.000 -0.237 0.000 0.814 200 A HN 0.584 nan 8.150 nan 0.000 0.444 201 c N -0.216 118.350 118.600 -0.057 0.000 2.453 201 c HA -0.052 4.518 4.570 -0.000 0.000 0.277 201 c C 2.520 176.650 174.090 0.067 0.000 1.262 201 c CA 1.404 57.730 56.329 -0.005 0.000 1.718 201 c CB -1.239 41.247 42.510 -0.039 0.000 2.031 201 c HN 0.694 nan 8.230 nan 0.000 0.480 202 E N 0.331 120.615 120.200 0.140 0.000 2.268 202 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 202 E C 1.966 178.733 176.600 0.278 0.000 0.995 202 E CA 1.120 57.690 56.400 0.283 0.000 0.836 202 E CB -0.153 29.849 29.700 0.503 0.000 0.763 202 E HN 0.744 nan 8.360 nan 0.000 0.491 203 A N 0.677 123.620 122.820 0.205 0.000 2.251 203 A HA -0.017 4.303 4.320 -0.000 0.000 0.209 203 A C 0.218 177.813 177.584 0.020 0.000 1.187 203 A CA 0.076 52.152 52.037 0.065 0.000 0.823 203 A CB -0.170 18.855 19.000 0.043 0.000 0.846 203 A HN 0.221 nan 8.150 nan 0.000 0.486 204 E N -1.409 118.816 120.200 0.041 0.000 2.637 204 E HA -0.204 4.146 4.350 -0.000 0.000 0.265 204 E C -0.339 176.247 176.600 -0.024 0.000 1.073 204 E CA 0.648 57.050 56.400 0.004 0.000 0.778 204 E CB -1.794 27.901 29.700 -0.009 0.000 1.362 204 E HN 0.743 nan 8.360 nan 0.000 0.413 205 M N 0.012 119.612 119.600 -0.001 0.000 2.359 205 M HA 0.264 4.744 4.480 -0.000 0.000 0.322 205 M C 0.567 176.874 176.300 0.012 0.000 1.166 205 M CA -0.546 54.749 55.300 -0.008 0.000 1.067 205 M CB 1.393 34.023 32.600 0.050 0.000 1.523 205 M HN 0.254 nan 8.290 nan 0.000 0.467 206 c N 3.773 122.345 118.600 -0.048 0.000 2.200 206 c HA 0.465 5.035 4.570 -0.000 0.000 0.328 206 c C -0.981 173.206 174.090 0.162 0.000 1.148 206 c CA -0.385 55.932 56.329 -0.021 0.000 1.624 206 c CB -1.272 41.048 42.510 -0.316 0.000 2.167 206 c HN 0.729 nan 8.230 nan 0.000 0.484 207 Y N 4.844 125.206 120.300 0.105 0.000 2.393 207 Y HA 0.661 5.211 4.550 -0.000 0.000 0.341 207 Y C -0.216 175.847 175.900 0.272 0.000 0.988 207 Y CA -0.165 58.032 58.100 0.162 0.000 1.078 207 Y CB 1.633 40.166 38.460 0.123 0.000 1.203 207 Y HN 0.672 nan 8.280 nan 0.000 0.453 208 S N 5.200 120.818 115.700 -0.136 0.000 2.546 208 S HA 0.751 5.221 4.470 -0.000 0.000 0.274 208 S C -1.705 172.667 174.600 -0.379 0.000 1.121 208 S CA -0.449 57.705 58.200 -0.077 0.000 0.887 208 S CB 0.898 64.087 63.200 -0.018 0.000 1.094 208 S HN 1.137 nan 8.310 nan 0.000 0.474 209 V N 2.446 122.159 119.914 -0.334 0.000 2.513 209 V HA 0.726 4.846 4.120 -0.000 0.000 0.299 209 V C -0.863 175.110 176.094 -0.202 0.000 1.035 209 V CA -0.821 61.332 62.300 -0.246 0.000 0.889 209 V CB 1.378 33.167 31.823 -0.057 0.000 0.988 209 V HN 0.741 nan 8.190 nan 0.000 0.440 210 I N 4.657 125.126 120.570 -0.167 0.000 2.312 210 I HA 0.568 4.738 4.170 -0.000 0.000 0.290 210 I C 0.914 176.930 176.117 -0.168 0.000 1.008 210 I CA -0.085 61.109 61.300 -0.177 0.000 1.226 210 I CB 0.828 38.683 38.000 -0.242 0.000 1.371 210 I HN 0.940 nan 8.210 nan 0.000 0.468 211 G N 7.089 115.824 108.800 -0.108 0.000 2.322 211 G HA2 0.591 4.551 3.960 -0.000 0.000 0.309 211 G HA3 0.591 4.551 3.960 -0.000 0.000 0.309 211 G C -0.330 174.468 174.900 -0.171 0.000 1.121 211 G CA -0.615 44.450 45.100 -0.058 0.000 0.886 211 G HN 0.495 nan 8.290 nan 0.000 0.447 212 M N 2.900 122.376 119.600 -0.207 0.000 2.061 212 M HA 0.192 4.672 4.480 -0.000 0.000 0.346 212 M C -0.101 176.188 176.300 -0.019 0.000 1.112 212 M CA -0.586 54.586 55.300 -0.213 0.000 1.021 212 M CB 1.920 34.344 32.600 -0.293 0.000 1.530 212 M HN 0.106 nan 8.290 nan 0.000 0.437 213 V N 3.816 123.765 119.914 0.059 0.000 2.485 213 V HA -0.005 4.115 4.120 -0.000 0.000 0.287 213 V C 0.953 177.046 176.094 -0.002 0.000 1.022 213 V CA 0.752 63.070 62.300 0.031 0.000 1.067 213 V CB 0.674 32.523 31.823 0.044 0.000 0.967 213 V HN 0.939 nan 8.190 nan 0.000 0.479 214 T N 3.765 118.299 114.554 -0.033 0.000 3.034 214 T HA 0.153 4.503 4.350 -0.000 0.000 0.248 214 T C 0.161 174.797 174.700 -0.106 0.000 1.040 214 T CA 0.816 62.890 62.100 -0.044 0.000 1.107 214 T CB 0.068 68.927 68.868 -0.016 0.000 0.932 214 T HN 1.022 nan 8.240 nan 0.000 0.474 215 D N -1.317 118.989 120.400 -0.156 0.000 2.710 215 D HA 0.307 4.947 4.640 -0.000 0.000 0.276 215 D C -1.665 174.492 176.300 -0.239 0.000 1.267 215 D CA -0.865 53.009 54.000 -0.209 0.000 0.772 215 D CB 0.337 41.055 40.800 -0.137 0.000 1.299 215 D HN -0.083 nan 8.370 nan 0.000 0.421 216 Y N 0.340 120.599 120.300 -0.068 0.000 2.301 216 Y HA 0.253 4.803 4.550 -0.000 0.000 0.328 216 Y C 1.286 177.138 175.900 -0.079 0.000 1.242 216 Y CA -0.306 57.741 58.100 -0.089 0.000 1.323 216 Y CB 1.065 39.383 38.460 -0.236 0.000 1.266 216 Y HN 0.635 nan 8.280 nan 0.000 0.527 217 D N 0.322 120.848 120.400 0.210 0.000 1.971 217 D HA -0.125 4.515 4.640 -0.000 0.000 0.253 217 D C 1.244 177.581 176.300 0.061 0.000 1.019 217 D CA 1.640 55.732 54.000 0.154 0.000 0.947 217 D CB -0.042 40.952 40.800 0.324 0.000 1.256 217 D HN 0.260 nan 8.370 nan 0.000 0.493 218 V N -0.762 119.245 119.914 0.156 0.000 2.840 218 V HA 0.126 4.246 4.120 -0.000 0.000 0.234 218 V C 0.614 176.723 176.094 0.025 0.000 1.159 218 V CA 0.433 62.777 62.300 0.073 0.000 1.194 218 V CB -0.602 31.288 31.823 0.111 0.000 0.971 218 V HN 0.399 nan 8.190 nan 0.000 0.494 219 F N 2.245 122.194 119.950 -0.002 0.000 2.464 219 F HA 0.505 5.032 4.527 -0.000 0.000 0.322 219 F C -0.070 175.704 175.800 -0.045 0.000 1.244 219 F CA 0.012 57.996 58.000 -0.026 0.000 0.954 219 F CB -1.294 37.690 39.000 -0.026 0.000 1.202 219 F HN 0.155 nan 8.300 nan 0.000 0.616 220 A N 3.676 126.244 122.820 -0.420 0.000 3.269 220 A HA 0.305 4.625 4.320 -0.000 0.000 0.296 220 A C 0.549 178.008 177.584 -0.208 0.000 1.061 220 A CA -0.035 51.745 52.037 -0.428 0.000 0.577 220 A CB -0.384 18.390 19.000 -0.377 0.000 1.557 220 A HN 0.484 nan 8.150 nan 0.000 0.712 221 D N -0.070 120.237 120.400 -0.154 0.000 2.146 221 D HA 0.076 4.716 4.640 -0.000 0.000 0.209 221 D C 0.537 176.803 176.300 -0.057 0.000 0.973 221 D CA 1.334 55.282 54.000 -0.088 0.000 0.860 221 D CB -0.038 40.724 40.800 -0.064 0.000 1.015 221 D HN 0.376 nan 8.370 nan 0.000 0.465 222 I N 1.826 122.368 120.570 -0.047 0.000 2.563 222 I HA 0.354 4.524 4.170 -0.000 0.000 0.276 222 I C -2.547 173.541 176.117 -0.047 0.000 1.074 222 I CA -1.871 59.407 61.300 -0.037 0.000 1.124 222 I CB 0.380 38.364 38.000 -0.026 0.000 1.225 222 I HN -0.230 nan 8.210 nan 0.000 0.482 223 P HA -0.120 nan 4.420 nan 0.000 0.271 223 P C 0.280 177.506 177.300 -0.124 0.000 1.197 223 P CA 0.045 63.100 63.100 -0.075 0.000 0.777 223 P CB 0.789 32.459 31.700 -0.050 0.000 0.827 224 V N 2.548 122.333 119.914 -0.215 0.000 2.617 224 V HA 0.030 4.150 4.120 -0.000 0.000 0.304 224 V C 0.181 176.002 176.094 -0.455 0.000 1.040 224 V CA 1.241 63.297 62.300 -0.407 0.000 1.149 224 V CB 0.027 31.421 31.823 -0.714 0.000 0.914 224 V HN 0.569 nan 8.190 nan 0.000 0.487 225 T N 5.800 120.178 114.554 -0.294 0.000 2.907 225 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 225 T C 0.906 175.640 174.700 0.057 0.000 1.043 225 T CA 0.149 62.207 62.100 -0.069 0.000 1.003 225 T CB 1.814 70.671 68.868 -0.019 0.000 1.084 225 T HN 0.915 nan 8.240 nan 0.000 0.483 226 A N 1.271 124.250 122.820 0.265 0.000 1.972 226 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 226 A C 1.998 179.634 177.584 0.086 0.000 1.169 226 A CA 1.920 54.105 52.037 0.247 0.000 0.635 226 A CB -0.530 18.569 19.000 0.166 0.000 0.810 226 A HN 0.941 nan 8.150 nan 0.000 0.446 227 E N -0.491 119.739 120.200 0.050 0.000 2.051 227 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 227 E C 1.949 178.549 176.600 -0.000 0.000 0.991 227 E CA 1.420 57.828 56.400 0.014 0.000 0.799 227 E CB -0.113 29.593 29.700 0.011 0.000 0.748 227 E HN 0.568 nan 8.360 nan 0.000 0.449 228 E N -0.162 120.030 120.200 -0.012 0.000 2.204 228 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 228 E C 1.818 178.404 176.600 -0.023 0.000 0.989 228 E CA 0.758 57.143 56.400 -0.025 0.000 0.824 228 E CB 0.106 29.779 29.700 -0.046 0.000 0.756 228 E HN 0.149 nan 8.360 nan 0.000 0.477 229 V N -0.256 119.651 119.914 -0.011 0.000 2.323 229 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 229 V C 2.241 178.337 176.094 0.003 0.000 1.041 229 V CA 2.104 64.407 62.300 0.006 0.000 1.025 229 V CB -0.843 31.017 31.823 0.061 0.000 0.656 229 V HN 0.312 nan 8.190 nan 0.000 0.451 230 T N -0.219 114.331 114.554 -0.007 0.000 2.720 230 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 230 T C 1.937 176.632 174.700 -0.009 0.000 1.037 230 T CA 2.029 64.115 62.100 -0.023 0.000 1.144 230 T CB -0.185 68.656 68.868 -0.045 0.000 0.864 230 T HN 0.497 nan 8.240 nan 0.000 0.444 231 K N 0.782 121.178 120.400 -0.007 0.000 2.001 231 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 231 K C 2.150 178.752 176.600 0.003 0.000 1.048 231 K CA 1.200 57.486 56.287 -0.002 0.000 0.932 231 K CB -0.266 32.230 32.500 -0.005 0.000 0.715 231 K HN 0.147 nan 8.250 nan 0.000 0.437 232 V N 1.548 121.462 119.914 0.000 0.000 2.515 232 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 232 V C 2.523 178.632 176.094 0.026 0.000 1.058 232 V CA 1.229 63.533 62.300 0.007 0.000 1.064 232 V CB -0.429 31.390 31.823 -0.008 0.000 0.675 232 V HN 0.422 nan 8.190 nan 0.000 0.461 233 M N 0.481 120.095 119.600 0.022 0.000 2.065 233 M HA -0.200 4.279 4.480 -0.000 0.000 0.259 233 M C 2.462 178.787 176.300 0.043 0.000 1.071 233 M CA 2.543 57.863 55.300 0.033 0.000 1.109 233 M CB -1.276 31.338 32.600 0.024 0.000 1.313 233 M HN 0.391 nan 8.290 nan 0.000 0.408 234 A N 0.078 122.917 122.820 0.032 0.000 1.927 234 A HA -0.225 4.094 4.320 -0.000 0.000 0.220 234 A C 1.812 179.419 177.584 0.039 0.000 1.185 234 A CA 2.172 54.229 52.037 0.033 0.000 0.639 234 A CB -0.986 18.026 19.000 0.021 0.000 0.820 234 A HN 0.702 nan 8.150 nan 0.000 0.451 235 E N -0.276 119.945 120.200 0.035 0.000 2.472 235 E HA -0.066 4.284 4.350 -0.000 0.000 0.200 235 E C 0.549 177.181 176.600 0.053 0.000 1.046 235 E CA 0.766 57.186 56.400 0.034 0.000 0.871 235 E CB -0.067 29.646 29.700 0.022 0.000 0.806 235 E HN 0.640 nan 8.360 nan 0.000 0.533 236 N N -0.796 117.956 118.700 0.086 0.000 2.118 236 N HA 0.052 4.791 4.740 -0.000 0.000 0.226 236 N C 0.730 176.347 175.510 0.178 0.000 1.305 236 N CA 0.146 53.288 53.050 0.153 0.000 0.890 236 N CB 0.916 39.549 38.487 0.244 0.000 1.118 236 N HN -0.037 nan 8.380 nan 0.000 0.511 237 T N 1.174 115.794 114.554 0.109 0.000 2.746 237 T HA -0.073 4.276 4.350 -0.000 0.000 0.267 237 T C 2.098 176.860 174.700 0.105 0.000 1.039 237 T CA 1.432 63.589 62.100 0.095 0.000 1.142 237 T CB -0.006 68.903 68.868 0.068 0.000 0.866 237 T HN 0.311 nan 8.240 nan 0.000 0.444 238 A N 1.603 124.476 122.820 0.089 0.000 1.940 238 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 238 A C 2.269 179.909 177.584 0.094 0.000 1.176 238 A CA 1.575 53.659 52.037 0.079 0.000 0.631 238 A CB -0.428 18.603 19.000 0.052 0.000 0.814 238 A HN 0.414 nan 8.150 nan 0.000 0.446 239 K N -0.449 120.021 120.400 0.116 0.000 2.057 239 K HA -0.096 4.223 4.320 -0.000 0.000 0.207 239 K C 1.847 178.581 176.600 0.222 0.000 1.049 239 K CA 1.627 57.981 56.287 0.112 0.000 0.931 239 K CB -0.314 32.204 32.500 0.029 0.000 0.714 239 K HN 0.419 nan 8.250 nan 0.000 0.440 240 V N 1.130 121.235 119.914 0.318 0.000 2.548 240 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 240 V C 1.926 178.046 176.094 0.044 0.000 1.055 240 V CA 1.432 63.864 62.300 0.220 0.000 1.065 240 V CB -0.466 31.372 31.823 0.026 0.000 0.681 240 V HN 0.229 nan 8.190 nan 0.000 0.462 241 K N 0.645 121.073 120.400 0.046 0.000 2.057 241 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 241 K C 2.288 178.907 176.600 0.032 0.000 1.049 241 K CA 1.486 57.763 56.287 -0.017 0.000 0.931 241 K CB -0.221 32.358 32.500 0.132 0.000 0.714 241 K HN 0.426 nan 8.250 nan 0.000 0.440 242 K N 0.693 121.156 120.400 0.105 0.000 2.002 242 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 242 K C 2.107 178.748 176.600 0.068 0.000 1.048 242 K CA 1.155 57.511 56.287 0.115 0.000 0.930 242 K CB -0.285 32.257 32.500 0.070 0.000 0.714 242 K HN 0.007 nan 8.250 nan 0.000 0.438 243 L N 1.488 122.741 121.223 0.050 0.000 2.013 243 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 243 L C 2.081 178.931 176.870 -0.033 0.000 1.073 243 L CA 1.485 56.347 54.840 0.035 0.000 0.753 243 L CB -0.703 41.431 42.059 0.125 0.000 0.890 243 L HN 0.101 nan 8.230 nan 0.000 0.432 244 L N -1.335 119.815 121.223 -0.121 0.000 1.990 244 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 244 L C 2.387 179.109 176.870 -0.246 0.000 1.072 244 L CA 1.962 56.642 54.840 -0.266 0.000 0.755 244 L CB -0.935 40.840 42.059 -0.475 0.000 0.889 244 L HN 0.333 nan 8.230 nan 0.000 0.432 245 Y N -0.484 119.829 120.300 0.020 0.000 2.200 245 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 245 Y C 2.653 178.540 175.900 -0.022 0.000 1.137 245 Y CA 1.376 59.481 58.100 0.008 0.000 1.163 245 Y CB -0.794 37.680 38.460 0.023 0.000 0.988 245 Y HN 0.325 nan 8.280 nan 0.000 0.518 246 E N 0.301 120.564 120.200 0.104 0.000 2.110 246 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 246 E C 2.116 178.706 176.600 -0.017 0.000 0.988 246 E CA 1.370 57.792 56.400 0.038 0.000 0.804 246 E CB -0.460 29.253 29.700 0.022 0.000 0.745 246 E HN 0.198 nan 8.360 nan 0.000 0.458 247 V N 0.621 120.506 119.914 -0.049 0.000 2.343 247 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 247 V C 2.396 178.394 176.094 -0.160 0.000 1.051 247 V CA 1.849 64.082 62.300 -0.110 0.000 1.036 247 V CB -0.435 31.309 31.823 -0.131 0.000 0.654 247 V HN 0.324 nan 8.190 nan 0.000 0.451 248 I N -0.446 120.055 120.570 -0.115 0.000 2.286 248 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 248 I C 2.683 178.732 176.117 -0.113 0.000 1.115 248 I CA 1.497 62.718 61.300 -0.131 0.000 1.392 248 I CB -0.408 37.581 38.000 -0.020 0.000 1.065 248 I HN 0.195 nan 8.210 nan 0.000 0.418 249 R N 0.503 120.975 120.500 -0.047 0.000 2.159 249 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 249 R C 1.957 178.212 176.300 -0.075 0.000 1.131 249 R CA 1.087 57.164 56.100 -0.040 0.000 0.982 249 R CB -0.147 30.146 30.300 -0.011 0.000 0.868 249 R HN 0.423 nan 8.270 nan 0.000 0.453 250 R N -0.056 120.376 120.500 -0.115 0.000 2.334 250 R HA 0.187 4.527 4.340 -0.000 0.000 0.212 250 R C 0.085 176.260 176.300 -0.207 0.000 0.897 250 R CA -0.136 55.890 56.100 -0.123 0.000 1.056 250 R CB 0.321 30.560 30.300 -0.100 0.000 1.046 250 R HN 0.077 nan 8.270 nan 0.000 0.513 251 L N 3.521 124.540 121.223 -0.340 0.000 2.462 251 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 251 L C -1.974 174.698 176.870 -0.330 0.000 1.166 251 L CA -1.643 52.842 54.840 -0.593 0.000 0.880 251 L CB -0.018 41.442 42.059 -0.999 0.000 1.142 251 L HN -0.228 nan 8.230 nan 0.000 0.473 252 P HA -0.004 nan 4.420 nan 0.000 0.272 252 P C 0.595 178.001 177.300 0.178 0.000 1.254 252 P CA -0.413 62.727 63.100 0.067 0.000 0.795 252 P CB 0.619 32.447 31.700 0.213 0.000 1.022 253 E N -0.056 120.255 120.200 0.185 0.000 2.110 253 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 253 E C -0.101 176.697 176.600 0.330 0.000 0.988 253 E CA 1.309 57.833 56.400 0.207 0.000 0.804 253 E CB 0.143 29.918 29.700 0.124 0.000 0.745 253 E HN 0.285 nan 8.360 nan 0.000 0.458 254 K N 0.445 121.028 120.400 0.304 0.000 2.469 254 K HA 0.348 4.668 4.320 -0.000 0.000 0.254 254 K C -2.682 173.973 176.600 0.092 0.000 0.939 254 K CA -2.191 54.175 56.287 0.130 0.000 0.812 254 K CB 2.279 34.796 32.500 0.029 0.000 1.301 254 K HN -0.066 nan 8.250 nan 0.000 0.433 255 P HA -0.022 nan 4.420 nan 0.000 0.274 255 P C -0.962 176.385 177.300 0.079 0.000 1.231 255 P CA -0.141 62.714 63.100 -0.409 0.000 0.790 255 P CB 0.572 31.662 31.700 -1.016 0.000 0.951 256 D N 1.658 122.313 120.400 0.425 0.000 2.339 256 D HA -0.010 4.630 4.640 -0.000 0.000 0.256 256 D C 1.132 177.461 176.300 0.047 0.000 1.214 256 D CA 0.106 54.191 54.000 0.141 0.000 0.877 256 D CB 0.472 41.235 40.800 -0.061 0.000 1.111 256 D HN 0.270 nan 8.370 nan 0.000 0.478 257 E N 2.908 123.113 120.200 0.009 0.000 2.130 257 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 257 E C 1.498 178.094 176.600 -0.006 0.000 0.998 257 E CA 0.955 57.350 56.400 -0.009 0.000 0.806 257 E CB 0.140 29.832 29.700 -0.014 0.000 0.738 257 E HN 0.488 nan 8.360 nan 0.000 0.459 258 R N 0.584 121.077 120.500 -0.012 0.000 2.328 258 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 258 R C 1.080 177.370 176.300 -0.016 0.000 1.056 258 R CA 0.751 56.842 56.100 -0.016 0.000 1.016 258 R CB 0.068 30.354 30.300 -0.023 0.000 0.872 258 R HN -0.012 nan 8.270 nan 0.000 0.471 259 K N -0.539 119.851 120.400 -0.017 0.000 2.592 259 K HA 0.171 4.491 4.320 -0.000 0.000 0.203 259 K C -0.903 175.737 176.600 0.067 0.000 1.070 259 K CA -0.213 56.076 56.287 0.003 0.000 1.062 259 K CB 1.286 33.736 32.500 -0.085 0.000 0.814 259 K HN -0.005 nan 8.250 nan 0.000 0.502 260 C N 1.686 121.012 119.300 0.044 0.000 2.654 260 C HA 0.192 4.651 4.460 -0.000 0.000 0.315 260 C C 1.788 176.794 174.990 0.026 0.000 1.054 260 C CA -0.531 58.513 59.018 0.043 0.000 1.419 260 C CB -0.272 27.465 27.740 -0.004 0.000 1.889 260 C HN 0.640 nan 8.230 nan 0.000 0.447 261 S N 1.990 117.715 115.700 0.042 0.000 2.400 261 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 261 S C 1.279 175.885 174.600 0.010 0.000 1.025 261 S CA 1.958 60.173 58.200 0.025 0.000 0.993 261 S CB -0.473 62.745 63.200 0.031 0.000 0.808 261 S HN 0.856 nan 8.310 nan 0.000 0.478 262 c N 0.286 118.894 118.600 0.014 0.000 2.799 262 c HA 0.373 4.942 4.570 -0.000 0.000 0.267 262 c C 2.589 176.675 174.090 -0.006 0.000 1.257 262 c CA -0.778 55.554 56.329 0.005 0.000 1.702 262 c CB -1.759 40.759 42.510 0.013 0.000 1.934 262 c HN 0.699 nan 8.230 nan 0.000 0.594 263 C N 0.508 119.797 119.300 -0.019 0.000 2.409 263 C HA -0.092 4.368 4.460 -0.000 0.000 0.288 263 C C 2.049 177.021 174.990 -0.030 0.000 1.395 263 C CA 1.484 60.477 59.018 -0.041 0.000 1.792 263 C CB -1.075 26.628 27.740 -0.062 0.000 1.847 263 C HN 0.630 nan 8.230 nan 0.000 0.534 264 Q N -1.369 118.419 119.800 -0.019 0.000 2.063 264 Q HA 0.419 4.758 4.340 -0.000 0.000 0.245 264 Q C 1.324 177.315 176.000 -0.014 0.000 0.828 264 Q CA 0.377 56.170 55.803 -0.017 0.000 1.089 264 Q CB -0.031 28.697 28.738 -0.016 0.000 1.232 264 Q HN 0.413 nan 8.270 nan 0.000 0.445 265 A N 0.248 123.062 122.820 -0.011 0.000 1.927 265 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 265 A C 1.643 179.210 177.584 -0.028 0.000 1.185 265 A CA 1.536 53.565 52.037 -0.014 0.000 0.639 265 A CB -0.486 18.514 19.000 -0.000 0.000 0.820 265 A HN 0.481 nan 8.150 nan 0.000 0.451 266 L N -1.309 119.901 121.223 -0.021 0.000 2.141 266 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 266 L C 2.360 179.205 176.870 -0.041 0.000 1.094 266 L CA 0.954 55.769 54.840 -0.042 0.000 0.763 266 L CB -0.466 41.593 42.059 0.000 0.000 0.908 266 L HN 0.212 nan 8.230 nan 0.000 0.437 267 K N -0.601 119.784 120.400 -0.025 0.000 2.160 267 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 267 K C 1.906 178.490 176.600 -0.026 0.000 1.047 267 K CA 1.387 57.661 56.287 -0.021 0.000 0.930 267 K CB -0.498 31.992 32.500 -0.016 0.000 0.720 267 K HN 0.149 nan 8.250 nan 0.000 0.450 268 T N -1.201 113.334 114.554 -0.031 0.000 3.040 268 T HA 0.314 4.664 4.350 -0.000 0.000 0.266 268 T C 1.163 175.840 174.700 -0.037 0.000 1.005 268 T CA 0.471 62.553 62.100 -0.030 0.000 0.906 268 T CB 0.227 69.081 68.868 -0.024 0.000 1.082 268 T HN 0.174 nan 8.240 nan 0.000 0.531 269 A N 0.738 123.520 122.820 -0.062 0.000 2.081 269 A HA 0.442 4.762 4.320 -0.000 0.000 0.214 269 A C 0.745 178.259 177.584 -0.115 0.000 1.158 269 A CA 0.143 52.128 52.037 -0.086 0.000 0.724 269 A CB -0.151 18.765 19.000 -0.139 0.000 0.826 269 A HN 0.486 nan 8.150 nan 0.000 0.463 270 L N 1.277 122.427 121.223 -0.122 0.000 2.426 270 L HA 0.290 4.630 4.340 -0.000 0.000 0.271 270 L C 0.091 176.935 176.870 -0.043 0.000 1.169 270 L CA -0.704 54.066 54.840 -0.117 0.000 0.836 270 L CB 1.163 43.170 42.059 -0.088 0.000 1.112 270 L HN 0.204 nan 8.230 nan 0.000 0.465 271 V N 2.438 122.339 119.914 -0.020 0.000 2.406 271 V HA 0.534 4.654 4.120 -0.000 0.000 0.272 271 V C -0.104 175.994 176.094 0.008 0.000 1.043 271 V CA -0.476 61.834 62.300 0.017 0.000 0.915 271 V CB 0.953 32.808 31.823 0.053 0.000 0.988 271 V HN 0.599 nan 8.190 nan 0.000 0.466 272 L N 0.000 121.226 121.223 0.006 0.000 2.949 272 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 272 L CA 0.000 54.844 54.840 0.006 0.000 0.813 272 L CB 0.000 42.060 42.059 0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502