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 1uwg_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLLESGPELV EPGASVKVSc KASAYSITDF NIYWVKQSHG KNLEWIGGIP DATA SEQUENCE HNGGPVYNQK FNGKATLTVD KSSSTAFMHL NSLTSEDSAV YYcAIFYFDY DATA SEQUENCE WGPGTTVTVS SASTKGPSVF PLAPXXXXXX XXTAALGcLV KDYFPEPVTV DATA SEQUENCE SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ TYIcNVNHKP DATA SEQUENCE SNTKVDKKVE PKS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.965 176.000 -0.058 0.000 1.003 3 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 3 Q CB 0.000 28.686 28.738 -0.087 0.000 1.108 4 L N 1.153 122.347 121.223 -0.049 0.000 2.346 4 L HA 0.633 4.966 4.340 -0.010 0.000 0.276 4 L C -0.255 176.587 176.870 -0.047 0.000 1.006 4 L CA -0.665 54.141 54.840 -0.058 0.000 0.817 4 L CB 1.679 43.695 42.059 -0.071 0.000 1.272 4 L HN -0.102 nan 8.230 nan 0.000 0.421 5 L N 2.325 123.514 121.223 -0.056 0.000 2.330 5 L HA 0.624 4.957 4.340 -0.010 0.000 0.271 5 L C -0.330 176.506 176.870 -0.057 0.000 1.013 5 L CA -0.512 54.300 54.840 -0.047 0.000 0.816 5 L CB 1.952 43.986 42.059 -0.041 0.000 1.287 5 L HN 0.581 nan 8.230 nan 0.000 0.435 6 E N 0.219 120.395 120.200 -0.040 0.000 2.367 6 E HA 0.307 4.651 4.350 -0.010 0.000 0.273 6 E C -1.085 175.509 176.600 -0.011 0.000 0.903 6 E CA -0.618 55.766 56.400 -0.027 0.000 0.764 6 E CB 2.471 32.158 29.700 -0.022 0.000 1.252 6 E HN 0.666 nan 8.360 nan 0.000 0.446 7 S N 0.632 116.336 115.700 0.007 0.000 2.566 7 S HA 0.196 4.660 4.470 -0.010 0.000 0.280 7 S C 0.741 175.337 174.600 -0.007 0.000 1.343 7 S CA -0.189 58.014 58.200 0.004 0.000 1.036 7 S CB 0.820 64.031 63.200 0.020 0.000 0.866 7 S HN 0.604 nan 8.310 nan 0.000 0.526 8 G N 1.768 110.557 108.800 -0.019 0.000 2.712 8 G HA2 0.413 4.367 3.960 -0.010 0.000 0.258 8 G HA3 0.413 4.367 3.960 -0.010 0.000 0.258 8 G C -2.301 172.575 174.900 -0.040 0.000 1.241 8 G CA -1.253 43.827 45.100 -0.034 0.000 0.923 8 G HN 0.723 nan 8.290 nan 0.000 0.548 9 P HA 0.137 nan 4.420 nan 0.000 0.270 9 P C -0.610 176.650 177.300 -0.067 0.000 1.227 9 P CA 0.318 63.378 63.100 -0.067 0.000 0.788 9 P CB 0.809 32.449 31.700 -0.101 0.000 0.926 10 E N 0.314 120.479 120.200 -0.059 0.000 2.331 10 E HA 0.400 4.744 4.350 -0.010 0.000 0.275 10 E C -1.196 175.377 176.600 -0.045 0.000 0.895 10 E CA -0.827 55.544 56.400 -0.049 0.000 0.753 10 E CB 2.375 32.050 29.700 -0.043 0.000 1.216 10 E HN 0.255 nan 8.360 nan 0.000 0.434 11 L N 2.882 124.089 121.223 -0.028 0.000 2.345 11 L HA 0.429 4.763 4.340 -0.010 0.000 0.274 11 L C -1.257 175.629 176.870 0.027 0.000 0.999 11 L CA -0.806 54.037 54.840 0.006 0.000 0.849 11 L CB 1.427 43.506 42.059 0.034 0.000 1.220 11 L HN 0.321 nan 8.230 nan 0.000 0.422 12 V N 3.585 123.516 119.914 0.029 0.000 2.495 12 V HA 0.597 4.710 4.120 -0.010 0.000 0.298 12 V C -0.105 176.014 176.094 0.041 0.000 1.031 12 V CA -0.505 61.807 62.300 0.020 0.000 0.871 12 V CB 1.732 33.547 31.823 -0.013 0.000 0.988 12 V HN 0.892 nan 8.190 nan 0.000 0.432 13 E N 7.177 127.399 120.200 0.037 0.000 2.413 13 E HA 0.326 4.669 4.350 -0.010 0.000 0.263 13 E C -2.439 174.180 176.600 0.032 0.000 1.015 13 E CA -1.266 55.159 56.400 0.041 0.000 0.916 13 E CB 0.809 30.529 29.700 0.032 0.000 0.947 13 E HN 0.667 nan 8.360 nan 0.000 0.440 14 P HA 0.006 nan 4.420 nan 0.000 0.265 14 P C 0.461 177.773 177.300 0.019 0.000 1.187 14 P CA 1.337 64.455 63.100 0.031 0.000 0.766 14 P CB 0.593 32.313 31.700 0.033 0.000 0.820 15 G N 1.051 109.860 108.800 0.015 0.000 2.304 15 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.252 15 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.252 15 G C 0.609 175.512 174.900 0.005 0.000 1.014 15 G CA 0.279 45.385 45.100 0.010 0.000 0.619 15 G HN 0.859 nan 8.290 nan 0.000 0.525 16 A N -0.385 122.436 122.820 0.001 0.000 2.260 16 A HA 0.852 5.166 4.320 -0.010 0.000 0.278 16 A C 0.815 178.380 177.584 -0.031 0.000 1.269 16 A CA 1.197 53.230 52.037 -0.007 0.000 0.824 16 A CB 0.691 19.688 19.000 -0.005 0.000 1.238 16 A HN 1.304 nan 8.150 nan 0.000 0.507 17 S N -2.992 112.674 115.700 -0.055 0.000 2.745 17 S HA 0.710 5.173 4.470 -0.010 0.000 0.306 17 S C -1.510 172.967 174.600 -0.204 0.000 1.137 17 S CA -0.313 57.799 58.200 -0.146 0.000 0.900 17 S CB 1.645 64.767 63.200 -0.130 0.000 1.176 17 S HN 1.395 nan 8.310 nan 0.000 0.520 18 V N 1.953 121.641 119.914 -0.376 0.000 2.852 18 V HA 0.497 4.611 4.120 -0.010 0.000 0.300 18 V C -1.459 174.406 176.094 -0.382 0.000 1.205 18 V CA -0.606 61.516 62.300 -0.297 0.000 0.940 18 V CB 1.996 33.694 31.823 -0.208 0.000 1.047 18 V HN 0.820 nan 8.190 nan 0.000 0.429 19 K N 4.963 125.243 120.400 -0.200 0.000 2.339 19 K HA 0.736 5.050 4.320 -0.010 0.000 0.264 19 K C -1.302 175.284 176.600 -0.023 0.000 0.986 19 K CA -0.451 55.785 56.287 -0.085 0.000 0.866 19 K CB 1.820 34.369 32.500 0.081 0.000 1.103 19 K HN 0.524 nan 8.250 nan 0.000 0.441 20 V N 3.323 123.194 119.914 -0.073 0.000 2.439 20 V HA 0.269 4.383 4.120 -0.010 0.000 0.282 20 V C -0.231 175.916 176.094 0.089 0.000 1.039 20 V CA -0.481 61.813 62.300 -0.010 0.000 0.913 20 V CB 1.700 33.496 31.823 -0.045 0.000 0.983 20 V HN 0.850 nan 8.190 nan 0.000 0.460 21 S N 2.730 118.482 115.700 0.086 0.000 2.690 21 S HA 0.740 5.204 4.470 -0.010 0.000 0.291 21 S C -0.515 174.088 174.600 0.005 0.000 1.138 21 S CA -0.657 57.503 58.200 -0.067 0.000 1.013 21 S CB 1.817 64.960 63.200 -0.095 0.000 1.053 21 S HN 0.993 nan 8.310 nan 0.000 0.539 22 c N 2.138 120.656 118.600 -0.136 0.000 3.094 22 c HA 0.723 5.287 4.570 -0.010 0.000 0.414 22 c C -1.635 172.351 174.090 -0.173 0.000 0.993 22 c CA -0.566 55.685 56.329 -0.130 0.000 1.217 22 c CB 0.471 42.858 42.510 -0.205 0.000 1.603 22 c HN 1.020 nan 8.230 nan 0.000 0.564 23 K N 4.624 124.944 120.400 -0.132 0.000 2.546 23 K HA 0.775 5.089 4.320 -0.010 0.000 0.264 23 K C -0.945 175.610 176.600 -0.076 0.000 0.937 23 K CA -0.028 56.197 56.287 -0.103 0.000 0.833 23 K CB 2.124 34.568 32.500 -0.093 0.000 1.378 23 K HN 1.148 nan 8.250 nan 0.000 0.432 24 A N 1.643 124.430 122.820 -0.055 0.000 2.282 24 A HA 0.474 4.788 4.320 -0.010 0.000 0.319 24 A C 0.609 178.172 177.584 -0.036 0.000 1.121 24 A CA -0.382 51.629 52.037 -0.044 0.000 0.836 24 A CB 1.162 20.147 19.000 -0.025 0.000 1.146 24 A HN 0.815 nan 8.150 nan 0.000 0.494 25 S N 0.452 116.130 115.700 -0.037 0.000 2.356 25 S HA 0.114 4.578 4.470 -0.010 0.000 0.219 25 S C 1.608 176.192 174.600 -0.026 0.000 1.036 25 S CA 1.202 59.383 58.200 -0.031 0.000 0.965 25 S CB -0.026 63.154 63.200 -0.033 0.000 0.864 25 S HN 1.111 nan 8.310 nan 0.000 0.471 26 A N -0.748 122.056 122.820 -0.028 0.000 2.431 26 A HA 0.643 4.957 4.320 -0.010 0.000 0.239 26 A C 0.184 177.760 177.584 -0.012 0.000 1.230 26 A CA -0.019 52.005 52.037 -0.022 0.000 0.928 26 A CB -0.098 18.886 19.000 -0.027 0.000 1.006 26 A HN 0.607 nan 8.150 nan 0.000 0.520 27 Y N -2.738 117.560 120.300 -0.003 0.000 2.705 27 Y HA 0.677 5.221 4.550 -0.010 0.000 0.332 27 Y C -0.137 175.775 175.900 0.021 0.000 1.221 27 Y CA -0.911 57.202 58.100 0.021 0.000 1.059 27 Y CB 0.422 38.930 38.460 0.080 0.000 1.298 27 Y HN 0.044 nan 8.280 nan 0.000 0.459 28 S N 1.763 117.462 115.700 -0.002 0.000 2.452 28 S HA 0.380 4.844 4.470 -0.010 0.000 0.284 28 S C 1.458 176.067 174.600 0.015 0.000 1.171 28 S CA 0.179 58.360 58.200 -0.032 0.000 1.064 28 S CB 0.002 63.145 63.200 -0.095 0.000 0.967 28 S HN 0.978 nan 8.310 nan 0.000 0.484 29 I N 2.126 122.732 120.570 0.060 0.000 2.676 29 I HA -0.069 4.095 4.170 -0.010 0.000 0.259 29 I C 1.971 178.132 176.117 0.072 0.000 1.194 29 I CA 1.177 62.570 61.300 0.155 0.000 1.473 29 I CB -1.008 37.026 38.000 0.055 0.000 1.096 29 I HN 0.618 nan 8.210 nan 0.000 0.443 30 T N -0.573 113.965 114.554 -0.027 0.000 3.051 30 T HA -0.109 4.235 4.350 -0.010 0.000 0.269 30 T C 0.797 175.395 174.700 -0.170 0.000 1.127 30 T CA 1.252 63.314 62.100 -0.063 0.000 1.107 30 T CB -0.962 67.878 68.868 -0.047 0.000 0.898 30 T HN 0.692 nan 8.240 nan 0.000 0.517 31 D N -0.385 119.817 120.400 -0.330 0.000 2.342 31 D HA 0.295 4.929 4.640 -0.010 0.000 0.221 31 D C -0.256 175.633 176.300 -0.685 0.000 1.101 31 D CA -0.445 53.240 54.000 -0.525 0.000 0.837 31 D CB -0.137 40.325 40.800 -0.564 0.000 0.938 31 D HN 0.387 nan 8.370 nan 0.000 0.508 32 F N 0.277 120.195 119.950 -0.054 0.000 2.618 32 F HA 0.349 4.869 4.527 -0.010 0.000 0.332 32 F C 0.792 176.551 175.800 -0.068 0.000 1.061 32 F CA -1.488 56.512 58.000 -0.001 0.000 0.974 32 F CB 0.691 39.753 39.000 0.103 0.000 1.310 32 F HN -0.280 nan 8.300 nan 0.000 0.491 33 N N 1.140 119.832 118.700 -0.013 0.000 2.479 33 N HA 0.416 5.150 4.740 -0.010 0.000 0.257 33 N C -1.048 174.475 175.510 0.023 0.000 1.232 33 N CA 0.338 53.261 53.050 -0.211 0.000 0.920 33 N CB 0.870 38.780 38.487 -0.961 0.000 1.105 33 N HN 0.353 nan 8.380 nan 0.000 0.444 34 I N 1.953 122.626 120.570 0.171 0.000 2.569 34 I HA 0.326 4.490 4.170 -0.010 0.000 0.290 34 I C -1.025 175.273 176.117 0.302 0.000 1.088 34 I CA -0.916 60.473 61.300 0.148 0.000 1.047 34 I CB 1.552 39.587 38.000 0.059 0.000 1.237 34 I HN 0.530 nan 8.210 nan 0.000 0.421 35 Y N 2.669 122.998 120.300 0.048 0.000 2.644 35 Y HA 0.790 5.334 4.550 -0.011 0.000 0.338 35 Y C -2.025 173.739 175.900 -0.228 0.000 1.119 35 Y CA -1.375 56.788 58.100 0.104 0.000 1.060 35 Y CB 1.209 39.889 38.460 0.367 0.000 1.294 35 Y HN 0.399 nan 8.280 nan 0.000 0.472 36 W N 0.850 122.108 121.300 -0.071 0.000 2.761 36 W HA 0.766 5.419 4.660 -0.011 0.000 0.340 36 W C -1.582 174.849 176.519 -0.147 0.000 1.072 36 W CA -1.059 56.178 57.345 -0.181 0.000 1.215 36 W CB 2.197 31.566 29.460 -0.150 0.000 1.420 36 W HN 0.446 nan 8.180 nan 0.000 0.519 37 V N 2.308 122.277 119.914 0.091 0.000 2.686 37 V HA 0.404 4.518 4.120 -0.010 0.000 0.306 37 V C -0.619 175.585 176.094 0.183 0.000 1.065 37 V CA -1.527 60.837 62.300 0.107 0.000 0.894 37 V CB 1.840 33.675 31.823 0.021 0.000 1.004 37 V HN 0.442 nan 8.190 nan 0.000 0.424 38 K N 3.836 124.278 120.400 0.070 0.000 2.206 38 K HA 0.608 4.921 4.320 -0.010 0.000 0.264 38 K C -0.683 175.906 176.600 -0.018 0.000 0.967 38 K CA -0.468 55.748 56.287 -0.119 0.000 0.844 38 K CB 1.624 34.015 32.500 -0.181 0.000 1.099 38 K HN 0.727 nan 8.250 nan 0.000 0.441 39 Q N 2.927 122.686 119.800 -0.068 0.000 2.333 39 Q HA 0.309 4.643 4.340 -0.010 0.000 0.268 39 Q C -1.063 174.881 176.000 -0.092 0.000 1.007 39 Q CA -0.445 55.374 55.803 0.027 0.000 0.810 39 Q CB 1.665 30.539 28.738 0.226 0.000 1.264 39 Q HN 0.960 nan 8.270 nan 0.000 0.452 40 S N 0.956 116.580 115.700 -0.128 0.000 4.413 40 S HA 0.287 4.751 4.470 -0.010 0.000 0.213 40 S C -0.769 173.767 174.600 -0.107 0.000 1.104 40 S CA -0.689 57.389 58.200 -0.202 0.000 1.790 40 S CB -0.222 62.682 63.200 -0.492 0.000 0.973 40 S HN 0.716 nan 8.310 nan 0.000 0.757 41 H N 2.793 121.895 119.070 0.054 0.000 3.212 41 H HA 0.241 4.792 4.556 -0.009 0.000 0.217 41 H C 1.373 176.733 175.328 0.054 0.000 0.748 41 H CA 1.109 57.189 56.048 0.054 0.000 1.387 41 H CB -1.581 28.212 29.762 0.052 0.000 1.482 41 H HN 1.009 nan 8.280 nan 0.000 0.480 42 G N 3.214 112.099 108.800 0.143 0.000 2.536 42 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.277 42 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.277 42 G C -0.326 174.616 174.900 0.071 0.000 1.155 42 G CA 0.366 45.524 45.100 0.097 0.000 0.960 42 G HN 0.577 nan 8.290 nan 0.000 0.544 43 K N 1.417 121.854 120.400 0.062 0.000 2.502 43 K HA 0.597 4.911 4.320 -0.010 0.000 0.254 43 K C -0.669 175.958 176.600 0.046 0.000 0.947 43 K CA -0.150 56.168 56.287 0.053 0.000 0.834 43 K CB 1.527 34.055 32.500 0.047 0.000 1.112 43 K HN 0.978 nan 8.250 nan 0.000 0.427 44 N N 3.048 121.774 118.700 0.042 0.000 2.827 44 N HA 0.207 4.941 4.740 -0.010 0.000 0.248 44 N C -1.929 173.618 175.510 0.061 0.000 1.074 44 N CA -0.633 52.444 53.050 0.045 0.000 1.042 44 N CB 0.698 39.212 38.487 0.045 0.000 1.684 44 N HN 0.318 nan 8.380 nan 0.000 0.542 45 L N 1.239 122.519 121.223 0.096 0.000 2.322 45 L HA 0.613 4.946 4.340 -0.010 0.000 0.279 45 L C 0.086 177.064 176.870 0.179 0.000 1.036 45 L CA -0.612 54.320 54.840 0.154 0.000 0.807 45 L CB 1.555 43.731 42.059 0.195 0.000 1.226 45 L HN 0.553 nan 8.230 nan 0.000 0.433 46 E N 1.757 122.080 120.200 0.204 0.000 2.265 46 E HA 0.118 4.462 4.350 -0.010 0.000 0.262 46 E C -1.687 175.046 176.600 0.220 0.000 0.889 46 E CA -0.683 55.868 56.400 0.251 0.000 0.789 46 E CB 1.952 31.850 29.700 0.330 0.000 1.221 46 E HN 0.452 nan 8.360 nan 0.000 0.414 47 W N 6.741 128.096 121.300 0.092 0.000 2.446 47 W HA 0.141 4.795 4.660 -0.010 0.000 0.316 47 W C 0.143 176.628 176.519 -0.056 0.000 1.376 47 W CA -0.001 57.369 57.345 0.040 0.000 1.300 47 W CB 0.271 29.745 29.460 0.022 0.000 1.351 47 W HN 0.658 nan 8.180 nan 0.000 0.530 48 I N 4.899 125.007 120.570 -0.770 0.000 2.206 48 I HA 0.147 4.311 4.170 -0.010 0.000 0.239 48 I C 1.510 176.937 176.117 -1.149 0.000 1.078 48 I CA 1.455 62.147 61.300 -1.013 0.000 1.367 48 I CB -0.749 36.844 38.000 -0.679 0.000 1.078 48 I HN 0.568 nan 8.210 nan 0.000 0.413 49 G N -0.865 107.042 108.800 -1.488 0.000 2.322 49 G HA2 0.492 4.446 3.960 -0.010 0.000 0.295 49 G HA3 0.492 4.446 3.960 -0.010 0.000 0.295 49 G C -1.358 173.281 174.900 -0.435 0.000 1.369 49 G CA 0.000 44.303 45.100 -1.328 0.000 0.821 49 G HN 0.441 nan 8.290 nan 0.000 0.536 50 G N -1.325 107.477 108.800 0.004 0.000 2.677 50 G HA2 0.731 4.685 3.960 -0.010 0.000 0.291 50 G HA3 0.731 4.685 3.960 -0.010 0.000 0.291 50 G C -1.066 173.936 174.900 0.170 0.000 1.435 50 G CA -0.465 44.815 45.100 0.300 0.000 0.826 50 G HN 0.724 nan 8.290 nan 0.000 0.491 51 I N -0.265 120.420 120.570 0.191 0.000 3.814 51 I HA 0.573 4.736 4.170 -0.010 0.000 0.268 51 I C -1.556 174.629 176.117 0.114 0.000 1.133 51 I CA -2.173 59.197 61.300 0.116 0.000 1.236 51 I CB 2.936 40.993 38.000 0.095 0.000 1.379 51 I HN 0.374 nan 8.210 nan 0.000 0.463 52 P HA 0.207 nan 4.420 nan 0.000 0.302 52 P C 0.163 177.260 177.300 -0.339 0.000 1.237 52 P CA 0.531 63.500 63.100 -0.218 0.000 0.956 52 P CB 0.709 32.213 31.700 -0.327 0.000 1.466 53 H N 0.162 119.248 119.070 0.028 0.000 2.467 53 H HA 0.512 5.062 4.556 -0.010 0.000 0.275 53 H C 0.236 175.578 175.328 0.023 0.000 1.131 53 H CA 0.511 56.573 56.048 0.024 0.000 0.989 53 H CB -0.296 29.485 29.762 0.032 0.000 1.696 53 H HN 0.119 nan 8.280 nan 0.000 0.574 54 N N 0.259 119.013 118.700 0.091 0.000 4.190 54 N HA 0.275 5.008 4.740 -0.010 0.000 0.184 54 N C 0.247 175.789 175.510 0.053 0.000 1.230 54 N CA -0.383 52.711 53.050 0.072 0.000 0.927 54 N CB -0.307 38.226 38.487 0.075 0.000 1.653 54 N HN 0.388 nan 8.380 nan 0.000 0.832 55 G N 0.149 108.975 108.800 0.043 0.000 2.115 55 G HA2 0.568 4.522 3.960 -0.010 0.000 0.244 55 G HA3 0.568 4.522 3.960 -0.010 0.000 0.244 55 G C 0.967 175.896 174.900 0.048 0.000 1.105 55 G CA 1.290 46.414 45.100 0.040 0.000 0.893 55 G HN 2.203 nan 8.290 nan 0.000 0.443 56 G N 3.363 112.192 108.800 0.050 0.000 3.239 56 G HA2 0.256 4.210 3.960 -0.010 0.000 0.666 56 G HA3 0.256 4.210 3.960 -0.010 0.000 0.666 56 G C -2.746 172.181 174.900 0.044 0.000 1.313 56 G CA -0.594 44.541 45.100 0.059 0.000 1.001 56 G HN 0.729 nan 8.290 nan 0.000 0.573 57 P HA 0.549 nan 4.420 nan 0.000 0.279 57 P C -0.107 177.093 177.300 -0.165 0.000 1.239 57 P CA -0.509 62.518 63.100 -0.121 0.000 0.789 57 P CB 1.604 33.141 31.700 -0.272 0.000 0.933 58 V N 4.034 123.876 119.914 -0.120 0.000 2.394 58 V HA 0.282 4.396 4.120 -0.010 0.000 0.282 58 V C -0.414 175.624 176.094 -0.094 0.000 1.031 58 V CA -0.300 62.031 62.300 0.051 0.000 0.881 58 V CB -0.034 31.951 31.823 0.269 0.000 0.982 58 V HN 0.415 nan 8.190 nan 0.000 0.451 59 Y N 2.626 123.002 120.300 0.126 0.000 2.446 59 Y HA 0.447 4.991 4.550 -0.010 0.000 0.338 59 Y C 0.502 176.463 175.900 0.103 0.000 1.055 59 Y CA -0.877 57.219 58.100 -0.007 0.000 1.101 59 Y CB 1.424 39.899 38.460 0.025 0.000 1.221 59 Y HN 0.639 nan 8.280 nan 0.000 0.460 60 N N 1.462 120.278 118.700 0.193 0.000 2.472 60 N HA 0.136 4.870 4.740 -0.010 0.000 0.277 60 N C 0.779 176.493 175.510 0.338 0.000 1.081 60 N CA 0.534 53.800 53.050 0.360 0.000 0.973 60 N CB 1.629 40.355 38.487 0.398 0.000 1.105 60 N HN 0.879 nan 8.380 nan 0.000 0.470 61 Q N 3.135 123.091 119.800 0.259 0.000 2.152 61 Q HA -0.238 4.096 4.340 -0.010 0.000 0.206 61 Q C 2.209 178.273 176.000 0.107 0.000 0.985 61 Q CA 2.963 58.862 55.803 0.159 0.000 0.863 61 Q CB -1.570 27.239 28.738 0.118 0.000 0.904 61 Q HN 0.918 nan 8.270 nan 0.000 0.422 62 K N -0.357 120.106 120.400 0.104 0.000 2.218 62 K HA -0.022 4.292 4.320 -0.010 0.000 0.205 62 K C 1.599 177.997 176.600 -0.337 0.000 1.046 62 K CA 1.623 57.825 56.287 -0.140 0.000 0.933 62 K CB -0.674 31.685 32.500 -0.235 0.000 0.728 62 K HN 0.801 nan 8.250 nan 0.000 0.454 63 F N 0.075 120.052 119.950 0.043 0.000 2.654 63 F HA 0.225 4.746 4.527 -0.010 0.000 0.303 63 F C 0.710 176.484 175.800 -0.043 0.000 1.099 63 F CA -1.031 56.981 58.000 0.019 0.000 1.270 63 F CB 0.245 39.268 39.000 0.038 0.000 1.024 63 F HN 0.081 nan 8.300 nan 0.000 0.548 64 N N 1.498 120.240 118.700 0.071 0.000 2.438 64 N HA 0.257 4.991 4.740 -0.010 0.000 0.267 64 N C 1.014 176.473 175.510 -0.084 0.000 1.222 64 N CA 1.362 54.367 53.050 -0.075 0.000 0.930 64 N CB 0.938 39.399 38.487 -0.043 0.000 1.083 64 N HN 0.487 nan 8.380 nan 0.000 0.476 65 G N 3.568 112.285 108.800 -0.139 0.000 2.284 65 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.216 65 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.216 65 G C 0.956 175.827 174.900 -0.047 0.000 1.009 65 G CA 0.585 45.631 45.100 -0.090 0.000 0.625 65 G HN 0.669 nan 8.290 nan 0.000 0.501 66 K N 1.073 121.467 120.400 -0.009 0.000 2.202 66 K HA 0.699 5.013 4.320 -0.010 0.000 0.201 66 K C 1.145 177.774 176.600 0.047 0.000 1.051 66 K CA 1.425 57.735 56.287 0.037 0.000 0.977 66 K CB 0.169 32.719 32.500 0.083 0.000 0.792 66 K HN 0.958 nan 8.250 nan 0.000 0.469 67 A N 0.584 123.434 122.820 0.050 0.000 2.318 67 A HA 0.545 4.858 4.320 -0.010 0.000 0.324 67 A C -1.038 176.577 177.584 0.053 0.000 1.170 67 A CA -0.582 51.484 52.037 0.048 0.000 0.810 67 A CB 1.490 20.547 19.000 0.093 0.000 1.198 67 A HN 0.184 nan 8.150 nan 0.000 0.484 68 T N 3.132 117.729 114.554 0.072 0.000 2.840 68 T HA 0.504 4.848 4.350 -0.010 0.000 0.287 68 T C -1.032 173.717 174.700 0.083 0.000 0.991 68 T CA -0.230 61.944 62.100 0.123 0.000 0.964 68 T CB 0.551 69.431 68.868 0.021 0.000 0.954 68 T HN 0.352 nan 8.240 nan 0.000 0.438 69 L N 4.545 125.859 121.223 0.152 0.000 2.296 69 L HA 0.710 5.044 4.340 -0.010 0.000 0.286 69 L C 0.757 177.662 176.870 0.058 0.000 1.023 69 L CA -0.292 54.535 54.840 -0.022 0.000 0.812 69 L CB 1.205 43.173 42.059 -0.151 0.000 1.223 69 L HN 0.859 nan 8.230 nan 0.000 0.421 70 T N 0.380 114.996 114.554 0.103 0.000 2.865 70 T HA 0.928 5.272 4.350 -0.010 0.000 0.294 70 T C -0.333 174.522 174.700 0.259 0.000 1.119 70 T CA -0.705 61.477 62.100 0.137 0.000 1.007 70 T CB 1.882 70.792 68.868 0.070 0.000 1.225 70 T HN 0.388 nan 8.240 nan 0.000 0.515 71 V N -2.036 118.012 119.914 0.224 0.000 3.158 71 V HA 0.827 4.941 4.120 -0.010 0.000 0.311 71 V C -1.405 174.839 176.094 0.250 0.000 1.181 71 V CA -0.903 61.554 62.300 0.262 0.000 1.054 71 V CB 2.101 34.011 31.823 0.144 0.000 1.085 71 V HN 1.099 nan 8.190 nan 0.000 0.446 72 D N 0.306 120.857 120.400 0.252 0.000 2.363 72 D HA 0.300 4.934 4.640 -0.010 0.000 0.258 72 D C 0.605 176.968 176.300 0.106 0.000 1.259 72 D CA -0.419 53.692 54.000 0.185 0.000 0.921 72 D CB 1.523 42.489 40.800 0.278 0.000 1.201 72 D HN 0.659 nan 8.370 nan 0.000 0.524 73 K N 0.497 120.930 120.400 0.056 0.000 2.218 73 K HA -0.143 4.171 4.320 -0.010 0.000 0.205 73 K C 1.711 178.317 176.600 0.009 0.000 1.046 73 K CA 0.807 57.102 56.287 0.014 0.000 0.933 73 K CB 0.150 32.643 32.500 -0.011 0.000 0.728 73 K HN 0.174 nan 8.250 nan 0.000 0.454 74 S N 0.941 116.656 115.700 0.024 0.000 2.355 74 S HA -0.102 4.362 4.470 -0.010 0.000 0.222 74 S C 1.826 176.439 174.600 0.021 0.000 1.031 74 S CA 1.738 59.949 58.200 0.017 0.000 0.993 74 S CB -0.029 63.184 63.200 0.022 0.000 0.859 74 S HN 0.441 nan 8.310 nan 0.000 0.453 75 S N 0.148 115.874 115.700 0.043 0.000 2.557 75 S HA 0.256 4.720 4.470 -0.010 0.000 0.223 75 S C 0.674 175.286 174.600 0.021 0.000 0.969 75 S CA 0.845 59.069 58.200 0.040 0.000 0.927 75 S CB 0.095 63.339 63.200 0.073 0.000 0.806 75 S HN 1.009 nan 8.310 nan 0.000 0.489 76 S N 0.274 115.982 115.700 0.013 0.000 3.682 76 S HA -0.159 4.305 4.470 -0.010 0.000 0.354 76 S C -0.091 174.492 174.600 -0.029 0.000 1.034 76 S CA 0.933 59.127 58.200 -0.010 0.000 1.084 76 S CB -2.342 60.845 63.200 -0.021 0.000 0.903 76 S HN 0.756 nan 8.310 nan 0.000 0.470 77 T N 1.820 116.361 114.554 -0.023 0.000 2.856 77 T HA 0.795 5.139 4.350 -0.010 0.000 0.283 77 T C -0.025 174.556 174.700 -0.197 0.000 1.008 77 T CA 0.006 62.005 62.100 -0.168 0.000 0.997 77 T CB 1.786 70.514 68.868 -0.233 0.000 0.992 77 T HN 1.056 nan 8.240 nan 0.000 0.454 78 A N 2.466 125.116 122.820 -0.284 0.000 2.340 78 A HA 0.914 5.228 4.320 -0.010 0.000 0.331 78 A C -1.254 176.213 177.584 -0.196 0.000 1.140 78 A CA -0.700 51.319 52.037 -0.031 0.000 0.801 78 A CB 0.638 19.736 19.000 0.164 0.000 1.234 78 A HN 0.726 nan 8.150 nan 0.000 0.469 79 F N 0.568 120.652 119.950 0.224 0.000 2.576 79 F HA 0.661 5.181 4.527 -0.011 0.000 0.313 79 F C 0.006 175.610 175.800 -0.326 0.000 1.078 79 F CA -0.518 57.496 58.000 0.023 0.000 0.921 79 F CB 2.444 41.442 39.000 -0.004 0.000 1.232 79 F HN 0.525 nan 8.300 nan 0.000 0.459 80 M N 3.332 122.656 119.600 -0.461 0.000 2.197 80 M HA 0.386 4.859 4.480 -0.010 0.000 0.301 80 M C -2.009 174.093 176.300 -0.330 0.000 0.987 80 M CA -0.480 54.385 55.300 -0.725 0.000 0.921 80 M CB 1.348 33.019 32.600 -1.548 0.000 1.569 80 M HN 0.872 nan 8.290 nan 0.000 0.431 81 H N 4.863 123.777 119.070 -0.261 0.000 2.541 81 H HA 0.580 5.130 4.556 -0.010 0.000 0.316 81 H C -1.862 173.364 175.328 -0.171 0.000 1.043 81 H CA -0.379 55.563 56.048 -0.176 0.000 1.232 81 H CB 1.016 30.709 29.762 -0.116 0.000 1.406 81 H HN 0.710 nan 8.280 nan 0.000 0.469 82 L N 5.530 126.513 121.223 -0.399 0.000 2.287 82 L HA 0.317 4.651 4.340 -0.010 0.000 0.287 82 L C -0.170 176.544 176.870 -0.260 0.000 1.022 82 L CA -0.729 53.963 54.840 -0.248 0.000 0.814 82 L CB 1.196 43.090 42.059 -0.274 0.000 1.217 82 L HN 0.776 nan 8.230 nan 0.000 0.420 83 N N -0.159 118.512 118.700 -0.049 0.000 2.477 83 N HA 0.416 5.150 4.740 -0.010 0.000 0.284 83 N C -0.231 175.275 175.510 -0.006 0.000 1.182 83 N CA -0.720 52.331 53.050 0.002 0.000 0.949 83 N CB 1.464 40.018 38.487 0.111 0.000 1.204 83 N HN 0.395 nan 8.380 nan 0.000 0.526 84 S N -0.645 115.055 115.700 0.001 0.000 3.524 84 S HA -0.137 4.327 4.470 -0.010 0.000 0.377 84 S C -0.140 174.463 174.600 0.005 0.000 0.949 84 S CA -0.018 58.185 58.200 0.004 0.000 1.264 84 S CB -1.611 61.594 63.200 0.009 0.000 0.918 84 S HN 0.472 nan 8.310 nan 0.000 0.517 85 L N 1.760 122.981 121.223 -0.004 0.000 2.453 85 L HA 0.284 4.618 4.340 -0.010 0.000 0.272 85 L C 1.234 178.121 176.870 0.030 0.000 1.182 85 L CA 0.537 55.383 54.840 0.011 0.000 0.858 85 L CB 0.438 42.494 42.059 -0.004 0.000 1.120 85 L HN 0.638 nan 8.230 nan 0.000 0.474 86 T N -1.956 112.627 114.554 0.048 0.000 2.916 86 T HA 0.209 4.553 4.350 -0.010 0.000 0.292 86 T C 1.010 175.755 174.700 0.076 0.000 1.064 86 T CA -0.158 61.973 62.100 0.053 0.000 1.011 86 T CB 1.738 70.632 68.868 0.043 0.000 1.152 86 T HN 0.608 nan 8.240 nan 0.000 0.510 87 S N -0.043 115.702 115.700 0.076 0.000 2.461 87 S HA -0.193 4.270 4.470 -0.010 0.000 0.246 87 S C 1.379 176.049 174.600 0.117 0.000 1.007 87 S CA 1.594 59.851 58.200 0.095 0.000 0.976 87 S CB -0.730 62.520 63.200 0.083 0.000 0.763 87 S HN 0.832 nan 8.310 nan 0.000 0.508 88 E N 0.934 121.203 120.200 0.114 0.000 2.502 88 E HA 0.045 4.389 4.350 -0.010 0.000 0.194 88 E C 0.591 177.299 176.600 0.180 0.000 1.062 88 E CA 0.442 56.935 56.400 0.155 0.000 0.867 88 E CB 0.011 29.785 29.700 0.123 0.000 0.888 88 E HN 0.536 nan 8.360 nan 0.000 0.510 89 D N -0.614 119.888 120.400 0.170 0.000 2.349 89 D HA 0.049 4.682 4.640 -0.010 0.000 0.214 89 D C -0.232 176.227 176.300 0.266 0.000 1.063 89 D CA 0.173 54.313 54.000 0.234 0.000 0.847 89 D CB 0.377 41.282 40.800 0.174 0.000 0.933 89 D HN -0.071 nan 8.370 nan 0.000 0.513 90 S N 0.857 116.670 115.700 0.189 0.000 2.498 90 S HA 0.495 4.959 4.470 -0.010 0.000 0.281 90 S C 0.317 174.992 174.600 0.125 0.000 1.265 90 S CA -0.285 58.014 58.200 0.164 0.000 1.071 90 S CB 1.079 64.360 63.200 0.135 0.000 0.894 90 S HN 0.355 nan 8.310 nan 0.000 0.491 91 A N 3.002 125.883 122.820 0.101 0.000 2.490 91 A HA 0.584 4.897 4.320 -0.010 0.000 0.292 91 A C -1.369 176.140 177.584 -0.126 0.000 1.047 91 A CA -0.801 51.175 52.037 -0.102 0.000 0.632 91 A CB 0.538 19.311 19.000 -0.379 0.000 1.323 91 A HN 0.530 nan 8.150 nan 0.000 0.448 92 V N 0.959 120.738 119.914 -0.225 0.000 2.383 92 V HA 0.467 4.581 4.120 -0.010 0.000 0.275 92 V C -1.149 174.712 176.094 -0.388 0.000 1.036 92 V CA -0.041 62.117 62.300 -0.238 0.000 0.889 92 V CB 0.309 31.987 31.823 -0.242 0.000 0.985 92 V HN 0.629 nan 8.190 nan 0.000 0.459 93 Y N 4.316 124.508 120.300 -0.179 0.000 2.335 93 Y HA 0.627 5.170 4.550 -0.011 0.000 0.338 93 Y C -0.319 175.510 175.900 -0.118 0.000 0.977 93 Y CA -0.616 57.459 58.100 -0.042 0.000 1.114 93 Y CB 1.314 39.816 38.460 0.071 0.000 1.182 93 Y HN 0.546 nan 8.280 nan 0.000 0.463 94 Y N 1.695 122.094 120.300 0.164 0.000 2.446 94 Y HA 0.547 5.091 4.550 -0.010 0.000 0.338 94 Y C 0.175 175.877 175.900 -0.330 0.000 1.055 94 Y CA -1.575 56.506 58.100 -0.033 0.000 1.101 94 Y CB 1.236 39.697 38.460 0.001 0.000 1.221 94 Y HN 0.684 nan 8.280 nan 0.000 0.460 95 c N 0.837 119.123 118.600 -0.525 0.000 2.355 95 c HA 0.998 5.562 4.570 -0.010 0.000 0.332 95 c C 0.004 173.559 174.090 -0.890 0.000 1.255 95 c CA -0.688 54.903 56.329 -1.230 0.000 1.792 95 c CB -0.197 41.230 42.510 -1.806 0.000 2.300 95 c HN 1.003 nan 8.230 nan 0.000 0.515 96 A N 2.157 124.296 122.820 -1.135 0.000 2.380 96 A HA 1.002 5.316 4.320 -0.010 0.000 0.315 96 A C -0.348 176.862 177.584 -0.622 0.000 1.101 96 A CA -0.046 51.341 52.037 -1.083 0.000 0.771 96 A CB 1.150 18.939 19.000 -2.018 0.000 1.287 96 A HN 2.445 nan 8.150 nan 0.000 0.436 97 I N -0.035 120.437 120.570 -0.164 0.000 2.828 97 I HA 0.947 5.111 4.170 -0.010 0.000 0.302 97 I C -0.665 175.745 176.117 0.487 0.000 1.101 97 I CA -1.029 60.370 61.300 0.166 0.000 1.031 97 I CB 0.841 38.911 38.000 0.118 0.000 1.231 97 I HN 1.668 nan 8.210 nan 0.000 0.427 98 F N 2.473 122.557 119.950 0.223 0.000 2.799 98 F HA 0.722 5.243 4.527 -0.010 0.000 0.316 98 F C -0.755 174.982 175.800 -0.105 0.000 1.155 98 F CA -0.555 57.421 58.000 -0.040 0.000 0.916 98 F CB 0.906 39.953 39.000 0.078 0.000 1.294 98 F HN 0.719 nan 8.300 nan 0.000 0.447 99 Y N 1.977 121.873 120.300 -0.673 0.000 2.689 99 Y HA 0.269 4.813 4.550 -0.010 0.000 0.265 99 Y C 0.502 176.264 175.900 -0.229 0.000 1.175 99 Y CA -0.048 57.782 58.100 -0.451 0.000 1.120 99 Y CB 0.079 38.343 38.460 -0.327 0.000 1.356 99 Y HN 0.757 nan 8.280 nan 0.000 0.505 100 F N 1.470 121.463 119.950 0.071 0.000 1.433 100 F HA -0.132 4.388 4.527 -0.011 0.000 0.074 100 F C -0.343 175.539 175.800 0.136 0.000 0.175 100 F CA 0.825 58.856 58.000 0.053 0.000 0.323 100 F CB -0.947 38.038 39.000 -0.024 0.000 0.718 100 F HN 0.235 nan 8.300 nan 0.000 0.664 101 D N -0.279 120.353 120.400 0.387 0.000 2.312 101 D HA 0.433 5.067 4.640 -0.010 0.000 0.229 101 D C -1.367 175.175 176.300 0.403 0.000 1.337 101 D CA 0.166 54.398 54.000 0.387 0.000 0.964 101 D CB 0.065 41.020 40.800 0.258 0.000 1.456 101 D HN 1.042 nan 8.370 nan 0.000 0.547 102 Y N 1.503 122.044 120.300 0.403 0.000 2.376 102 Y HA 0.673 5.217 4.550 -0.010 0.000 0.340 102 Y C -0.867 175.207 175.900 0.290 0.000 0.965 102 Y CA -1.573 56.708 58.100 0.302 0.000 1.078 102 Y CB 0.977 39.511 38.460 0.123 0.000 1.193 102 Y HN 0.351 nan 8.280 nan 0.000 0.452 103 W N 2.502 123.758 121.300 -0.074 0.000 2.448 103 W HA 0.639 5.293 4.660 -0.011 0.000 0.339 103 W C 0.595 177.077 176.519 -0.061 0.000 1.124 103 W CA -0.479 56.797 57.345 -0.115 0.000 1.262 103 W CB 1.527 30.885 29.460 -0.170 0.000 1.251 103 W HN 1.057 nan 8.180 nan 0.000 0.597 104 G N 1.619 110.501 108.800 0.137 0.000 2.588 104 G HA2 0.325 4.278 3.960 -0.010 0.000 0.281 104 G HA3 0.325 4.278 3.960 -0.010 0.000 0.281 104 G C -1.858 173.183 174.900 0.235 0.000 1.236 104 G CA -0.873 44.283 45.100 0.094 0.000 0.969 104 G HN 0.270 nan 8.290 nan 0.000 0.504 105 P HA 0.185 nan 4.420 nan 0.000 0.216 105 P C 0.718 178.082 177.300 0.108 0.000 1.153 105 P CA 1.449 64.626 63.100 0.129 0.000 0.844 105 P CB 0.167 31.893 31.700 0.044 0.000 0.787 106 G N -2.360 106.418 108.800 -0.037 0.000 2.453 106 G HA2 0.126 4.080 3.960 -0.010 0.000 0.665 106 G HA3 0.126 4.080 3.960 -0.010 0.000 0.665 106 G C -1.179 173.623 174.900 -0.163 0.000 1.411 106 G CA -0.844 44.066 45.100 -0.318 0.000 0.889 106 G HN -0.045 nan 8.290 nan 0.000 0.651 107 T N 2.195 116.665 114.554 -0.140 0.000 2.833 107 T HA 0.622 4.966 4.350 -0.010 0.000 0.297 107 T C 0.480 175.180 174.700 0.000 0.000 1.015 107 T CA -0.147 61.937 62.100 -0.027 0.000 0.963 107 T CB 1.192 70.090 68.868 0.051 0.000 0.955 107 T HN 0.760 nan 8.240 nan 0.000 0.449 108 T N 2.908 117.445 114.554 -0.028 0.000 2.919 108 T HA 0.450 4.794 4.350 -0.010 0.000 0.302 108 T C -0.002 174.714 174.700 0.026 0.000 1.031 108 T CA -0.442 61.650 62.100 -0.014 0.000 1.127 108 T CB 0.675 69.511 68.868 -0.054 0.000 0.952 108 T HN 0.336 nan 8.240 nan 0.000 0.540 109 V N 3.287 123.246 119.914 0.075 0.000 2.488 109 V HA 0.368 4.482 4.120 -0.010 0.000 0.293 109 V C -0.124 176.013 176.094 0.070 0.000 1.027 109 V CA -0.849 61.501 62.300 0.082 0.000 0.862 109 V CB 1.986 33.906 31.823 0.162 0.000 1.008 109 V HN 0.996 nan 8.190 nan 0.000 0.428 110 T N 4.290 118.856 114.554 0.020 0.000 2.770 110 T HA 0.522 4.866 4.350 -0.010 0.000 0.283 110 T C -0.195 174.546 174.700 0.067 0.000 0.988 110 T CA -0.393 61.729 62.100 0.036 0.000 0.957 110 T CB 1.626 70.468 68.868 -0.043 0.000 0.930 110 T HN 0.334 nan 8.240 nan 0.000 0.443 111 V N 3.393 123.365 119.914 0.096 0.000 2.406 111 V HA 0.750 4.864 4.120 -0.010 0.000 0.272 111 V C 0.285 176.456 176.094 0.129 0.000 1.043 111 V CA -0.244 62.112 62.300 0.094 0.000 0.915 111 V CB 1.018 32.889 31.823 0.080 0.000 0.988 111 V HN 0.952 nan 8.190 nan 0.000 0.466 112 S N 2.569 118.351 115.700 0.137 0.000 2.608 112 S HA 0.228 4.692 4.470 -0.010 0.000 0.285 112 S C 0.618 175.296 174.600 0.129 0.000 1.108 112 S CA 0.019 58.314 58.200 0.158 0.000 0.858 112 S CB 1.725 65.097 63.200 0.286 0.000 1.077 112 S HN 0.795 nan 8.310 nan 0.000 0.450 113 S N 1.920 117.666 115.700 0.077 0.000 2.522 113 S HA 0.331 4.795 4.470 -0.010 0.000 0.227 113 S C 1.099 175.724 174.600 0.041 0.000 0.986 113 S CA 0.352 58.581 58.200 0.050 0.000 0.929 113 S CB -0.353 62.861 63.200 0.024 0.000 0.769 113 S HN 1.101 nan 8.310 nan 0.000 0.529 114 A N 1.819 124.658 122.820 0.032 0.000 2.409 114 A HA 0.529 4.843 4.320 -0.010 0.000 0.246 114 A C 0.573 178.208 177.584 0.085 0.000 1.099 114 A CA -0.203 51.816 52.037 -0.029 0.000 0.789 114 A CB 0.085 18.914 19.000 -0.286 0.000 1.053 114 A HN 0.308 nan 8.150 nan 0.000 0.503 115 S N -0.921 114.820 115.700 0.069 0.000 2.638 115 S HA 0.592 5.056 4.470 -0.010 0.000 0.298 115 S C 0.347 175.085 174.600 0.229 0.000 1.111 115 S CA 0.001 58.278 58.200 0.128 0.000 1.027 115 S CB 1.378 64.623 63.200 0.074 0.000 1.064 115 S HN 1.077 nan 8.310 nan 0.000 0.525 116 T N 0.164 114.851 114.554 0.221 0.000 2.901 116 T HA 0.429 4.773 4.350 -0.010 0.000 0.301 116 T C -0.497 174.350 174.700 0.245 0.000 1.012 116 T CA -0.421 61.843 62.100 0.274 0.000 1.135 116 T CB 0.214 69.189 68.868 0.178 0.000 0.936 116 T HN 0.531 nan 8.240 nan 0.000 0.539 117 K N 2.212 122.801 120.400 0.316 0.000 2.541 117 K HA 0.547 4.860 4.320 -0.010 0.000 0.250 117 K C 0.307 177.055 176.600 0.246 0.000 0.950 117 K CA -0.788 55.637 56.287 0.231 0.000 0.805 117 K CB 1.488 34.095 32.500 0.179 0.000 1.166 117 K HN 0.929 nan 8.250 nan 0.000 0.430 118 G N 3.706 112.621 108.800 0.193 0.000 2.539 118 G HA2 0.337 4.291 3.960 -0.010 0.000 0.258 118 G HA3 0.337 4.291 3.960 -0.010 0.000 0.258 118 G C -2.467 172.444 174.900 0.018 0.000 1.202 118 G CA -0.989 44.189 45.100 0.130 0.000 0.851 118 G HN 0.420 nan 8.290 nan 0.000 0.556 119 P HA 0.297 nan 4.420 nan 0.000 0.279 119 P C -0.376 176.840 177.300 -0.139 0.000 1.252 119 P CA -0.511 62.540 63.100 -0.082 0.000 0.811 119 P CB 1.580 33.141 31.700 -0.231 0.000 1.035 120 S N 0.216 115.805 115.700 -0.185 0.000 2.525 120 S HA 0.373 4.836 4.470 -0.010 0.000 0.278 120 S C -0.229 173.990 174.600 -0.635 0.000 1.234 120 S CA -0.485 57.453 58.200 -0.436 0.000 1.058 120 S CB 0.221 63.143 63.200 -0.464 0.000 0.983 120 S HN 0.165 nan 8.310 nan 0.000 0.495 121 V N 5.251 124.743 119.914 -0.705 0.000 2.378 121 V HA 0.512 4.626 4.120 -0.010 0.000 0.288 121 V C -1.086 174.674 176.094 -0.556 0.000 1.016 121 V CA -0.603 61.395 62.300 -0.504 0.000 0.840 121 V CB 0.423 32.080 31.823 -0.276 0.000 0.994 121 V HN 0.693 nan 8.190 nan 0.000 0.431 122 F N 5.966 125.925 119.950 0.015 0.000 2.508 122 F HA 0.626 5.146 4.527 -0.012 0.000 0.325 122 F C -2.138 173.688 175.800 0.043 0.000 1.090 122 F CA -3.139 54.877 58.000 0.027 0.000 0.945 122 F CB 1.842 40.861 39.000 0.030 0.000 1.156 122 F HN 0.271 nan 8.300 nan 0.000 0.463 123 P HA 0.073 nan 4.420 nan 0.000 0.271 123 P C -0.670 176.733 177.300 0.172 0.000 1.220 123 P CA -0.169 63.042 63.100 0.185 0.000 0.768 123 P CB 1.110 32.902 31.700 0.154 0.000 0.848 124 L N 3.665 124.993 121.223 0.174 0.000 2.315 124 L HA 0.370 4.704 4.340 -0.010 0.000 0.278 124 L C 0.687 177.619 176.870 0.104 0.000 1.088 124 L CA -0.812 54.106 54.840 0.131 0.000 0.899 124 L CB -0.432 41.711 42.059 0.141 0.000 1.277 124 L HN 0.395 nan 8.230 nan 0.000 0.431 125 A N 6.602 129.470 122.820 0.080 0.000 2.440 125 A HA 0.592 4.906 4.320 -0.010 0.000 0.251 125 A C -1.667 175.937 177.584 0.033 0.000 1.089 125 A CA -0.809 51.266 52.037 0.062 0.000 0.779 125 A CB -0.597 18.437 19.000 0.056 0.000 1.022 125 A HN 0.577 nan 8.150 nan 0.000 0.492 136 A N 2.964 125.751 122.820 -0.055 0.000 2.469 136 A HA 1.035 5.348 4.320 -0.010 0.000 0.299 136 A C -0.413 177.108 177.584 -0.105 0.000 1.098 136 A CA -0.338 51.660 52.037 -0.066 0.000 0.737 136 A CB 1.707 20.670 19.000 -0.061 0.000 1.312 136 A HN 1.512 nan 8.150 nan 0.000 0.414 137 A N 0.453 123.218 122.820 -0.091 0.000 2.340 137 A HA 0.853 5.167 4.320 -0.010 0.000 0.331 137 A C -0.496 177.014 177.584 -0.123 0.000 1.140 137 A CA -0.404 51.566 52.037 -0.111 0.000 0.801 137 A CB 0.528 19.498 19.000 -0.050 0.000 1.234 137 A HN 1.950 nan 8.150 nan 0.000 0.469 138 L N -0.794 120.318 121.223 -0.184 0.000 2.397 138 L HA 1.092 5.426 4.340 -0.010 0.000 0.251 138 L C 0.061 176.876 176.870 -0.093 0.000 1.064 138 L CA -0.380 54.381 54.840 -0.131 0.000 0.859 138 L CB 1.587 43.531 42.059 -0.192 0.000 1.468 138 L HN 1.261 nan 8.230 nan 0.000 0.411 139 G N -1.430 107.442 108.800 0.120 0.000 2.428 139 G HA2 0.532 4.486 3.960 -0.010 0.000 0.304 139 G HA3 0.532 4.486 3.960 -0.010 0.000 0.304 139 G C -2.152 173.045 174.900 0.496 0.000 1.303 139 G CA -0.433 44.890 45.100 0.371 0.000 0.825 139 G HN 0.772 nan 8.290 nan 0.000 0.484 140 c N -0.322 118.545 118.600 0.445 0.000 2.482 140 c HA 0.672 5.236 4.570 -0.010 0.000 0.317 140 c C -0.357 173.836 174.090 0.172 0.000 1.197 140 c CA -0.567 55.894 56.329 0.220 0.000 1.432 140 c CB 0.631 43.154 42.510 0.021 0.000 2.062 140 c HN 0.794 nan 8.230 nan 0.000 0.471 141 L N 4.951 126.269 121.223 0.158 0.000 2.265 141 L HA 0.598 4.932 4.340 -0.010 0.000 0.288 141 L C -0.417 176.496 176.870 0.071 0.000 1.058 141 L CA 0.376 55.310 54.840 0.157 0.000 0.809 141 L CB 0.966 43.167 42.059 0.238 0.000 1.179 141 L HN 0.513 nan 8.230 nan 0.000 0.429 142 V N 6.084 126.028 119.914 0.050 0.000 2.259 142 V HA 0.378 4.492 4.120 -0.010 0.000 0.267 142 V C 0.083 176.228 176.094 0.086 0.000 1.051 142 V CA -0.597 61.678 62.300 -0.042 0.000 0.830 142 V CB 0.448 32.186 31.823 -0.141 0.000 1.080 142 V HN 0.743 nan 8.190 nan 0.000 0.467 143 K N 2.952 123.402 120.400 0.083 0.000 2.221 143 K HA 0.495 4.808 4.320 -0.010 0.000 0.258 143 K C -0.715 175.998 176.600 0.188 0.000 0.944 143 K CA -0.447 55.954 56.287 0.190 0.000 0.823 143 K CB 1.015 33.657 32.500 0.236 0.000 1.113 143 K HN 0.529 nan 8.250 nan 0.000 0.431 144 D N 2.105 122.632 120.400 0.211 0.000 2.760 144 D HA -0.186 4.448 4.640 -0.010 0.000 0.244 144 D C -1.368 175.036 176.300 0.173 0.000 1.096 144 D CA 1.142 55.227 54.000 0.141 0.000 0.716 144 D CB -1.558 39.308 40.800 0.110 0.000 1.075 144 D HN 0.503 nan 8.370 nan 0.000 0.434 145 Y N -1.303 119.024 120.300 0.045 0.000 2.549 145 Y HA 0.822 5.368 4.550 -0.007 0.000 0.339 145 Y C -1.041 174.998 175.900 0.231 0.000 1.053 145 Y CA -1.877 56.204 58.100 -0.031 0.000 1.105 145 Y CB 1.519 39.739 38.460 -0.401 0.000 1.258 145 Y HN -0.032 nan 8.280 nan 0.000 0.478 146 F N 3.743 123.753 119.950 0.099 0.000 2.654 146 F HA 0.646 5.168 4.527 -0.008 0.000 0.314 146 F C -3.027 172.993 175.800 0.367 0.000 1.116 146 F CA -1.906 56.207 58.000 0.189 0.000 1.017 146 F CB 2.370 41.441 39.000 0.118 0.000 1.285 146 F HN 0.468 nan 8.300 nan 0.000 0.448 147 P HA 0.282 nan 4.420 nan 0.000 0.314 147 P C -1.157 176.020 177.300 -0.205 0.000 1.306 147 P CA -0.329 62.252 63.100 -0.865 0.000 0.782 147 P CB 0.985 32.102 31.700 -0.972 0.000 1.337 148 E N 0.429 120.328 120.200 -0.502 0.000 2.408 148 E HA 0.214 4.558 4.350 -0.010 0.000 0.259 148 E C -1.922 174.611 176.600 -0.113 0.000 1.110 148 E CA -1.094 55.127 56.400 -0.298 0.000 0.929 148 E CB -0.192 29.143 29.700 -0.608 0.000 0.971 148 E HN 0.294 nan 8.360 nan 0.000 0.438 149 P HA 0.371 nan 4.420 nan 0.000 0.319 149 P C -1.467 175.935 177.300 0.169 0.000 1.291 149 P CA -0.623 62.510 63.100 0.056 0.000 0.817 149 P CB 1.256 32.950 31.700 -0.010 0.000 1.349 150 V N -0.912 119.040 119.914 0.064 0.000 3.007 150 V HA 0.640 4.754 4.120 -0.010 0.000 0.311 150 V C -0.913 175.138 176.094 -0.071 0.000 1.120 150 V CA -0.448 61.824 62.300 -0.047 0.000 0.980 150 V CB 2.208 33.771 31.823 -0.434 0.000 1.033 150 V HN 0.920 nan 8.190 nan 0.000 0.429 151 T N 2.303 116.812 114.554 -0.075 0.000 2.856 151 T HA 0.845 5.189 4.350 -0.010 0.000 0.283 151 T C -0.979 173.663 174.700 -0.097 0.000 1.008 151 T CA -0.648 61.413 62.100 -0.064 0.000 0.997 151 T CB 1.601 70.442 68.868 -0.045 0.000 0.992 151 T HN 0.596 nan 8.240 nan 0.000 0.454 152 V N 2.552 122.415 119.914 -0.084 0.000 2.680 152 V HA 0.877 4.991 4.120 -0.010 0.000 0.309 152 V C -0.040 175.982 176.094 -0.119 0.000 1.052 152 V CA -0.758 61.455 62.300 -0.144 0.000 0.908 152 V CB 1.883 33.627 31.823 -0.132 0.000 1.001 152 V HN 1.320 nan 8.190 nan 0.000 0.431 153 S N 1.907 117.474 115.700 -0.221 0.000 2.588 153 S HA 0.772 5.236 4.470 -0.010 0.000 0.275 153 S C -1.881 172.551 174.600 -0.280 0.000 1.130 153 S CA -0.848 57.281 58.200 -0.120 0.000 0.855 153 S CB 1.605 64.781 63.200 -0.040 0.000 1.116 153 S HN 0.522 nan 8.310 nan 0.000 0.472 154 W N 1.112 122.422 121.300 0.017 0.000 2.520 154 W HA 0.573 5.226 4.660 -0.011 0.000 0.323 154 W C 0.452 176.994 176.519 0.039 0.000 1.062 154 W CA -0.209 57.161 57.345 0.042 0.000 1.215 154 W CB 0.555 30.049 29.460 0.058 0.000 1.340 154 W HN 0.974 nan 8.180 nan 0.000 0.516 155 N N 2.406 121.247 118.700 0.236 0.000 2.714 155 N HA -0.294 4.440 4.740 -0.010 0.000 0.252 155 N C 0.404 175.955 175.510 0.068 0.000 1.014 155 N CA 0.833 53.963 53.050 0.133 0.000 0.735 155 N CB -0.786 37.787 38.487 0.143 0.000 0.924 155 N HN 0.564 nan 8.380 nan 0.000 0.540 156 S N -2.260 113.459 115.700 0.031 0.000 3.476 156 S HA -0.241 4.223 4.470 -0.010 0.000 0.309 156 S C 1.285 175.897 174.600 0.020 0.000 1.222 156 S CA 1.856 60.060 58.200 0.008 0.000 0.922 156 S CB -1.290 61.911 63.200 0.001 0.000 1.023 156 S HN 1.263 nan 8.310 nan 0.000 0.591 157 G N -0.899 107.929 108.800 0.047 0.000 2.278 157 G HA2 -0.077 3.877 3.960 -0.010 0.000 0.210 157 G HA3 -0.077 3.877 3.960 -0.010 0.000 0.210 157 G C 0.973 175.908 174.900 0.059 0.000 1.000 157 G CA 0.915 46.044 45.100 0.048 0.000 0.635 157 G HN 1.617 nan 8.290 nan 0.000 0.495 158 A N -0.665 122.190 122.820 0.060 0.000 2.024 158 A HA 0.419 4.733 4.320 -0.010 0.000 0.220 158 A C 1.216 178.842 177.584 0.069 0.000 1.164 158 A CA 1.861 53.929 52.037 0.052 0.000 0.643 158 A CB -0.055 18.970 19.000 0.042 0.000 0.806 158 A HN 1.298 nan 8.150 nan 0.000 0.451 159 L N 0.445 121.736 121.223 0.114 0.000 2.294 159 L HA 0.488 4.822 4.340 -0.010 0.000 0.283 159 L C 0.851 177.780 176.870 0.099 0.000 1.015 159 L CA 0.851 55.762 54.840 0.118 0.000 0.831 159 L CB 1.566 43.744 42.059 0.198 0.000 1.217 159 L HN 0.265 nan 8.230 nan 0.000 0.420 160 T N -1.655 112.920 114.554 0.034 0.000 2.966 160 T HA 0.230 4.573 4.350 -0.010 0.000 0.254 160 T C 0.646 175.312 174.700 -0.057 0.000 0.961 160 T CA 0.028 62.132 62.100 0.006 0.000 0.915 160 T CB -0.033 68.840 68.868 0.010 0.000 1.186 160 T HN 0.412 nan 8.240 nan 0.000 0.505 161 S N 1.367 117.029 115.700 -0.064 0.000 2.531 161 S HA 0.494 4.957 4.470 -0.010 0.000 0.279 161 S C 1.595 176.094 174.600 -0.169 0.000 1.305 161 S CA 0.310 58.451 58.200 -0.098 0.000 1.058 161 S CB 0.449 63.610 63.200 -0.065 0.000 0.899 161 S HN 1.039 nan 8.310 nan 0.000 0.493 162 G N 1.756 110.414 108.800 -0.237 0.000 2.189 162 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.267 162 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.267 162 G C 0.244 174.850 174.900 -0.489 0.000 0.975 162 G CA 0.197 45.097 45.100 -0.335 0.000 0.644 162 G HN 0.737 nan 8.290 nan 0.000 0.537 163 V N 2.121 121.797 119.914 -0.396 0.000 2.599 163 V HA 0.348 4.462 4.120 -0.010 0.000 0.300 163 V C 0.447 176.284 176.094 -0.429 0.000 1.034 163 V CA 0.169 62.270 62.300 -0.332 0.000 1.115 163 V CB 0.931 32.686 31.823 -0.115 0.000 0.934 163 V HN 0.385 nan 8.190 nan 0.000 0.485 164 H N 2.170 121.185 119.070 -0.092 0.000 3.013 164 H HA 0.382 4.932 4.556 -0.010 0.000 0.326 164 H C -0.403 174.809 175.328 -0.194 0.000 0.973 164 H CA -0.431 55.494 56.048 -0.205 0.000 1.369 164 H CB 1.919 31.512 29.762 -0.282 0.000 1.598 164 H HN 0.605 nan 8.280 nan 0.000 0.518 165 T N 4.824 119.339 114.554 -0.065 0.000 2.779 165 T HA 0.358 4.702 4.350 -0.010 0.000 0.280 165 T C 0.199 174.840 174.700 -0.098 0.000 0.987 165 T CA -0.483 61.639 62.100 0.036 0.000 0.966 165 T CB 0.340 69.270 68.868 0.103 0.000 0.933 165 T HN 0.168 nan 8.240 nan 0.000 0.442 166 F N 3.658 123.682 119.950 0.124 0.000 2.384 166 F HA 0.390 4.911 4.527 -0.010 0.000 0.338 166 F C -1.675 174.187 175.800 0.102 0.000 1.103 166 F CA -2.472 55.588 58.000 0.100 0.000 1.157 166 F CB 0.217 39.271 39.000 0.091 0.000 1.167 166 F HN 0.331 nan 8.300 nan 0.000 0.529 167 P HA 0.001 nan 4.420 nan 0.000 0.266 167 P C -0.806 176.634 177.300 0.234 0.000 1.186 167 P CA -0.041 63.174 63.100 0.192 0.000 0.767 167 P CB 0.390 32.187 31.700 0.162 0.000 0.820 168 A N 2.733 125.691 122.820 0.230 0.000 2.340 168 A HA 0.413 4.726 4.320 -0.010 0.000 0.268 168 A C -0.238 177.519 177.584 0.288 0.000 1.100 168 A CA -0.309 51.906 52.037 0.297 0.000 0.803 168 A CB 0.310 19.531 19.000 0.368 0.000 1.043 168 A HN 0.371 nan 8.150 nan 0.000 0.488 169 V N 2.472 122.532 119.914 0.245 0.000 2.483 169 V HA 0.283 4.397 4.120 -0.010 0.000 0.295 169 V C -0.215 175.924 176.094 0.074 0.000 1.035 169 V CA -0.486 61.907 62.300 0.155 0.000 0.896 169 V CB 1.482 33.359 31.823 0.091 0.000 0.986 169 V HN 0.782 nan 8.190 nan 0.000 0.447 170 L N 5.862 127.057 121.223 -0.046 0.000 2.295 170 L HA 0.369 4.702 4.340 -0.010 0.000 0.288 170 L C 0.414 177.186 176.870 -0.163 0.000 1.079 170 L CA 0.459 55.117 54.840 -0.304 0.000 0.830 170 L CB 0.579 42.415 42.059 -0.372 0.000 1.200 170 L HN 0.730 nan 8.230 nan 0.000 0.438 171 Q N 2.012 121.726 119.800 -0.145 0.000 2.396 171 Q HA 0.174 4.508 4.340 -0.010 0.000 0.221 171 Q C 1.401 177.341 176.000 -0.100 0.000 1.025 171 Q CA 0.319 56.072 55.803 -0.084 0.000 0.946 171 Q CB 0.453 29.161 28.738 -0.049 0.000 1.224 171 Q HN 0.748 nan 8.270 nan 0.000 0.539 172 S N 0.047 115.706 115.700 -0.067 0.000 2.419 172 S HA -0.209 4.255 4.470 -0.010 0.000 0.235 172 S C 1.733 176.286 174.600 -0.079 0.000 1.019 172 S CA 1.464 59.624 58.200 -0.065 0.000 0.982 172 S CB -0.590 62.583 63.200 -0.044 0.000 0.789 172 S HN 0.694 nan 8.310 nan 0.000 0.490 173 S N 0.357 116.010 115.700 -0.079 0.000 2.547 173 S HA 0.312 4.776 4.470 -0.010 0.000 0.235 173 S C 1.706 176.227 174.600 -0.132 0.000 0.980 173 S CA 0.762 58.911 58.200 -0.085 0.000 0.941 173 S CB -1.003 62.161 63.200 -0.061 0.000 0.763 173 S HN 1.678 nan 8.310 nan 0.000 0.532 174 G N 0.080 108.779 108.800 -0.168 0.000 2.157 174 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.248 174 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.248 174 G C -0.272 174.459 174.900 -0.281 0.000 0.979 174 G CA 0.162 45.117 45.100 -0.242 0.000 0.650 174 G HN 0.431 nan 8.290 nan 0.000 0.529 175 L N 0.230 121.332 121.223 -0.203 0.000 2.325 175 L HA 0.672 5.005 4.340 -0.010 0.000 0.278 175 L C 0.469 177.209 176.870 -0.216 0.000 1.023 175 L CA -1.959 52.806 54.840 -0.124 0.000 0.811 175 L CB 0.648 42.678 42.059 -0.048 0.000 1.249 175 L HN 0.126 nan 8.230 nan 0.000 0.431 176 Y N 0.770 120.912 120.300 -0.264 0.000 2.301 176 Y HA 0.473 5.021 4.550 -0.004 0.000 0.328 176 Y C 0.811 176.567 175.900 -0.238 0.000 1.242 176 Y CA 0.406 58.245 58.100 -0.435 0.000 1.323 176 Y CB 1.555 39.439 38.460 -0.959 0.000 1.266 176 Y HN 0.586 nan 8.280 nan 0.000 0.527 177 S N 3.072 118.907 115.700 0.225 0.000 2.543 177 S HA 0.784 5.248 4.470 -0.010 0.000 0.271 177 S C -2.008 172.781 174.600 0.315 0.000 1.148 177 S CA -0.653 57.735 58.200 0.314 0.000 0.914 177 S CB 0.448 63.750 63.200 0.169 0.000 1.096 177 S HN 0.601 nan 8.310 nan 0.000 0.471 178 L N 1.199 122.601 121.223 0.299 0.000 2.622 178 L HA 0.929 5.263 4.340 -0.010 0.000 0.258 178 L C -1.029 175.955 176.870 0.190 0.000 0.996 178 L CA -0.620 54.363 54.840 0.238 0.000 0.858 178 L CB 1.272 43.495 42.059 0.274 0.000 1.449 178 L HN 0.472 nan 8.230 nan 0.000 0.411 179 S N -0.043 115.783 115.700 0.211 0.000 2.542 179 S HA 0.838 5.302 4.470 -0.010 0.000 0.293 179 S C -0.649 174.184 174.600 0.388 0.000 1.089 179 S CA -0.659 57.676 58.200 0.225 0.000 0.961 179 S CB 1.622 64.904 63.200 0.136 0.000 1.062 179 S HN 0.921 nan 8.310 nan 0.000 0.483 180 S N 1.287 117.215 115.700 0.379 0.000 2.472 180 S HA 0.779 5.243 4.470 -0.010 0.000 0.303 180 S C -0.383 174.546 174.600 0.548 0.000 1.099 180 S CA -0.604 57.895 58.200 0.497 0.000 1.077 180 S CB 0.482 63.992 63.200 0.516 0.000 1.031 180 S HN 1.006 nan 8.310 nan 0.000 0.487 181 V N 2.318 122.473 119.914 0.402 0.000 3.074 181 V HA 1.009 5.123 4.120 -0.010 0.000 0.314 181 V C -0.732 175.246 176.094 -0.194 0.000 1.117 181 V CA -0.668 61.717 62.300 0.142 0.000 1.014 181 V CB 1.480 33.445 31.823 0.237 0.000 1.057 181 V HN 0.765 nan 8.190 nan 0.000 0.438 182 V N 1.658 121.318 119.914 -0.424 0.000 3.048 182 V HA 0.852 4.966 4.120 -0.010 0.000 0.303 182 V C -0.329 175.547 176.094 -0.363 0.000 1.214 182 V CA 0.544 62.530 62.300 -0.523 0.000 0.984 182 V CB 2.727 33.983 31.823 -0.946 0.000 1.054 182 V HN 1.578 nan 8.190 nan 0.000 0.430 183 T N 2.760 117.154 114.554 -0.266 0.000 2.856 183 T HA 0.871 5.215 4.350 -0.010 0.000 0.283 183 T C -0.529 174.052 174.700 -0.199 0.000 1.008 183 T CA -0.096 61.888 62.100 -0.192 0.000 0.997 183 T CB 1.457 70.269 68.868 -0.093 0.000 0.992 183 T HN 1.698 nan 8.240 nan 0.000 0.454 184 V N -1.216 118.586 119.914 -0.186 0.000 3.165 184 V HA 0.888 5.002 4.120 -0.010 0.000 0.309 184 V C -3.234 172.818 176.094 -0.070 0.000 1.267 184 V CA -3.135 59.088 62.300 -0.129 0.000 1.067 184 V CB 1.284 32.998 31.823 -0.180 0.000 1.082 184 V HN 0.719 nan 8.190 nan 0.000 0.451 185 P HA 0.349 nan 4.420 nan 0.000 0.276 185 P C 0.682 177.983 177.300 0.002 0.000 1.230 185 P CA 0.111 63.209 63.100 -0.004 0.000 0.776 185 P CB 1.131 32.840 31.700 0.015 0.000 0.888 186 S N 1.585 117.283 115.700 -0.004 0.000 2.383 186 S HA -0.204 4.259 4.470 -0.010 0.000 0.229 186 S C 1.958 176.572 174.600 0.023 0.000 1.030 186 S CA 1.629 59.831 58.200 0.003 0.000 1.002 186 S CB -1.205 61.994 63.200 -0.001 0.000 0.829 186 S HN 0.671 nan 8.310 nan 0.000 0.467 187 S N 2.267 117.981 115.700 0.023 0.000 2.387 187 S HA -0.136 4.327 4.470 -0.010 0.000 0.230 187 S C 1.749 176.377 174.600 0.045 0.000 1.035 187 S CA 1.526 59.743 58.200 0.028 0.000 1.014 187 S CB -0.821 62.392 63.200 0.022 0.000 0.836 187 S HN 0.400 nan 8.310 nan 0.000 0.466 188 S N 1.199 116.939 115.700 0.066 0.000 2.603 188 S HA 0.282 4.746 4.470 -0.010 0.000 0.229 188 S C 1.410 176.107 174.600 0.162 0.000 0.972 188 S CA 0.357 58.622 58.200 0.109 0.000 0.935 188 S CB -0.450 62.846 63.200 0.160 0.000 0.769 188 S HN 0.489 nan 8.310 nan 0.000 0.536 189 L N 0.338 121.636 121.223 0.125 0.000 2.376 189 L HA 0.035 4.369 4.340 -0.010 0.000 0.219 189 L C 2.075 179.013 176.870 0.112 0.000 1.133 189 L CA 0.851 55.776 54.840 0.143 0.000 0.816 189 L CB -0.211 41.895 42.059 0.078 0.000 0.933 189 L HN 0.393 nan 8.230 nan 0.000 0.449 190 G N -1.992 106.852 108.800 0.073 0.000 3.519 190 G HA2 0.043 3.997 3.960 -0.010 0.000 0.269 190 G HA3 0.043 3.997 3.960 -0.010 0.000 0.269 190 G C 1.136 176.055 174.900 0.031 0.000 1.028 190 G CA 0.701 45.830 45.100 0.049 0.000 0.809 190 G HN 0.328 nan 8.290 nan 0.000 0.521 191 T N -4.188 110.384 114.554 0.030 0.000 3.028 191 T HA 0.258 4.601 4.350 -0.010 0.000 0.250 191 T C 0.603 175.277 174.700 -0.044 0.000 0.979 191 T CA 0.032 62.132 62.100 0.000 0.000 1.004 191 T CB 0.479 69.352 68.868 0.007 0.000 1.120 191 T HN -0.012 nan 8.240 nan 0.000 0.482 192 Q N 2.867 122.619 119.800 -0.079 0.000 2.316 192 Q HA 0.429 4.763 4.340 -0.010 0.000 0.264 192 Q C -0.660 175.080 176.000 -0.433 0.000 0.987 192 Q CA -0.215 55.418 55.803 -0.283 0.000 0.852 192 Q CB 2.087 30.578 28.738 -0.412 0.000 1.287 192 Q HN 0.645 nan 8.270 nan 0.000 0.448 193 T N 0.074 114.405 114.554 -0.370 0.000 2.856 193 T HA 0.504 4.848 4.350 -0.010 0.000 0.292 193 T C -0.556 173.906 174.700 -0.397 0.000 0.980 193 T CA -0.229 61.727 62.100 -0.240 0.000 1.091 193 T CB 0.273 69.083 68.868 -0.097 0.000 0.936 193 T HN 0.312 nan 8.240 nan 0.000 0.503 194 Y N 2.502 122.869 120.300 0.113 0.000 2.376 194 Y HA 0.563 5.107 4.550 -0.010 0.000 0.326 194 Y C -0.074 175.967 175.900 0.234 0.000 0.970 194 Y CA -1.255 56.964 58.100 0.198 0.000 1.248 194 Y CB 1.067 39.649 38.460 0.203 0.000 1.117 194 Y HN 0.609 nan 8.280 nan 0.000 0.476 195 I N 4.062 124.813 120.570 0.300 0.000 2.378 195 I HA 0.385 4.549 4.170 -0.010 0.000 0.291 195 I C -0.329 175.778 176.117 -0.016 0.000 0.992 195 I CA -0.800 60.577 61.300 0.128 0.000 1.154 195 I CB 1.025 39.049 38.000 0.041 0.000 1.315 195 I HN 0.660 nan 8.210 nan 0.000 0.448 196 c N 3.583 121.987 118.600 -0.327 0.000 2.350 196 c HA 0.658 5.222 4.570 -0.010 0.000 0.348 196 c C -0.350 173.468 174.090 -0.454 0.000 1.260 196 c CA -0.803 55.022 56.329 -0.841 0.000 1.966 196 c CB -0.309 41.280 42.510 -1.534 0.000 2.380 196 c HN 0.837 nan 8.230 nan 0.000 0.535 197 N N 2.458 120.919 118.700 -0.398 0.000 2.446 197 N HA 0.582 5.316 4.740 -0.010 0.000 0.265 197 N C -1.083 174.287 175.510 -0.234 0.000 0.975 197 N CA -0.585 52.321 53.050 -0.239 0.000 0.928 197 N CB 1.691 40.085 38.487 -0.154 0.000 1.160 197 N HN 0.608 nan 8.380 nan 0.000 0.495 198 V N 0.476 120.271 119.914 -0.199 0.000 2.435 198 V HA 0.760 4.874 4.120 -0.010 0.000 0.290 198 V C 0.043 176.062 176.094 -0.125 0.000 1.030 198 V CA -0.778 61.414 62.300 -0.181 0.000 0.881 198 V CB 0.880 32.580 31.823 -0.205 0.000 0.983 198 V HN 0.860 nan 8.190 nan 0.000 0.445 199 N N 0.994 119.633 118.700 -0.101 0.000 2.346 199 N HA 0.557 5.291 4.740 -0.010 0.000 0.289 199 N C -0.870 174.633 175.510 -0.011 0.000 1.027 199 N CA -0.717 52.300 53.050 -0.055 0.000 0.864 199 N CB 1.521 39.975 38.487 -0.055 0.000 1.370 199 N HN 0.896 nan 8.380 nan 0.000 0.481 200 H N 1.567 120.574 119.070 -0.106 0.000 2.418 200 H HA 0.350 4.900 4.556 -0.010 0.000 0.238 200 H C 0.982 176.284 175.328 -0.043 0.000 1.403 200 H CA -0.483 55.512 56.048 -0.088 0.000 1.419 200 H CB 0.345 30.057 29.762 -0.083 0.000 1.463 200 H HN 0.568 nan 8.280 nan 0.000 0.515 201 K N 2.384 122.675 120.400 -0.182 0.000 2.066 201 K HA -0.162 4.152 4.320 -0.010 0.000 0.221 201 K C -0.886 175.579 176.600 -0.225 0.000 1.056 201 K CA 1.938 58.124 56.287 -0.168 0.000 0.950 201 K CB -1.425 30.997 32.500 -0.130 0.000 0.726 201 K HN 0.506 nan 8.250 nan 0.000 0.456 202 P HA -0.128 nan 4.420 nan 0.000 0.217 202 P C 1.018 178.220 177.300 -0.163 0.000 1.151 202 P CA 1.867 64.792 63.100 -0.293 0.000 0.849 202 P CB -0.053 31.392 31.700 -0.426 0.000 0.787 203 S N -3.826 111.787 115.700 -0.146 0.000 2.575 203 S HA 0.246 4.710 4.470 -0.010 0.000 0.237 203 S C 0.939 175.560 174.600 0.035 0.000 0.975 203 S CA 0.291 58.519 58.200 0.048 0.000 0.960 203 S CB -1.583 61.762 63.200 0.241 0.000 0.822 203 S HN 0.299 nan 8.310 nan 0.000 0.472 204 N N 0.009 118.699 118.700 -0.017 0.000 2.710 204 N HA -0.172 4.562 4.740 -0.010 0.000 0.249 204 N C 0.060 175.577 175.510 0.012 0.000 1.059 204 N CA 1.367 54.412 53.050 -0.009 0.000 0.720 204 N CB -2.591 35.893 38.487 -0.005 0.000 0.983 204 N HN 0.617 nan 8.380 nan 0.000 0.544 205 T N -0.700 113.876 114.554 0.036 0.000 2.743 205 T HA 0.561 4.905 4.350 -0.010 0.000 0.292 205 T C 0.108 174.813 174.700 0.008 0.000 0.972 205 T CA -0.306 61.816 62.100 0.038 0.000 0.967 205 T CB 1.255 70.174 68.868 0.085 0.000 0.926 205 T HN 0.660 nan 8.240 nan 0.000 0.459 206 K N 2.817 123.207 120.400 -0.018 0.000 2.545 206 K HA 0.645 4.959 4.320 -0.010 0.000 0.252 206 K C -1.590 174.979 176.600 -0.052 0.000 0.948 206 K CA -0.683 55.580 56.287 -0.039 0.000 0.827 206 K CB 1.541 34.020 32.500 -0.036 0.000 1.128 206 K HN 0.415 nan 8.250 nan 0.000 0.429 207 V N 3.587 123.456 119.914 -0.076 0.000 2.709 207 V HA 0.554 4.667 4.120 -0.010 0.000 0.308 207 V C -1.660 174.374 176.094 -0.100 0.000 1.062 207 V CA -0.570 61.681 62.300 -0.082 0.000 0.901 207 V CB 1.951 33.716 31.823 -0.097 0.000 1.003 207 V HN 0.870 nan 8.190 nan 0.000 0.425 208 D N 4.916 125.268 120.400 -0.080 0.000 2.193 208 D HA 0.451 5.085 4.640 -0.010 0.000 0.244 208 D C -0.805 175.452 176.300 -0.070 0.000 1.064 208 D CA -0.342 53.607 54.000 -0.084 0.000 0.845 208 D CB 2.128 42.893 40.800 -0.058 0.000 1.148 208 D HN 0.513 nan 8.370 nan 0.000 0.464 209 K N 1.840 122.189 120.400 -0.086 0.000 2.502 209 K HA 0.179 4.493 4.320 -0.010 0.000 0.254 209 K C -0.651 175.951 176.600 0.004 0.000 0.947 209 K CA -0.679 55.581 56.287 -0.044 0.000 0.834 209 K CB 1.162 33.624 32.500 -0.064 0.000 1.112 209 K HN -0.000 nan 8.250 nan 0.000 0.427 210 K N 3.575 124.000 120.400 0.042 0.000 2.349 210 K HA 0.197 4.511 4.320 -0.010 0.000 0.288 210 K C -0.881 175.795 176.600 0.128 0.000 1.058 210 K CA -0.364 55.976 56.287 0.088 0.000 0.953 210 K CB 0.800 33.341 32.500 0.069 0.000 0.997 210 K HN 0.447 nan 8.250 nan 0.000 0.477 211 V N 5.805 125.840 119.914 0.202 0.000 2.347 211 V HA 0.205 4.319 4.120 -0.010 0.000 0.280 211 V C 0.132 176.348 176.094 0.205 0.000 1.021 211 V CA -0.503 61.928 62.300 0.219 0.000 0.847 211 V CB 1.043 33.056 31.823 0.317 0.000 0.990 211 V HN 0.800 nan 8.190 nan 0.000 0.444 212 E N 5.354 125.641 120.200 0.145 0.000 2.369 212 E HA 0.610 4.954 4.350 -0.010 0.000 0.270 212 E C -3.091 173.564 176.600 0.092 0.000 0.909 212 E CA -2.615 53.861 56.400 0.127 0.000 0.775 212 E CB 2.197 31.959 29.700 0.102 0.000 1.270 212 E HN 0.319 nan 8.360 nan 0.000 0.445 213 P HA 0.064 nan 4.420 nan 0.000 0.262 213 P C -0.659 176.669 177.300 0.047 0.000 1.199 213 P CA -0.081 63.052 63.100 0.056 0.000 0.763 213 P CB 0.334 32.065 31.700 0.051 0.000 0.790 214 K N 2.846 123.270 120.400 0.040 0.000 2.185 214 K HA 0.764 5.078 4.320 -0.010 0.000 0.271 214 K C 0.218 176.833 176.600 0.025 0.000 1.013 214 K CA 0.010 56.317 56.287 0.034 0.000 0.943 214 K CB 0.164 32.683 32.500 0.031 0.000 0.998 214 K HN 0.683 nan 8.250 nan 0.000 0.468 215 S N 0.000 115.714 115.700 0.023 0.000 2.498 215 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 215 S CA 0.000 nan 58.200 nan 0.000 1.107 215 S CB 0.000 nan 63.200 nan 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517