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 1ugs_1_A DATA FIRST_RESID 2 DATA SEQUENCE TENILRKSDE EIQKEITARV KALESMLIEQ GILTTSMIDR MAEIYENEVG DATA SEQUENCE PHLGAKVVVK AWTDPEFKKR LLADGTEACK ELGIGGLQGE DMMWVENTDE DATA SEQUENCE VHHVVVCTLC SCTPWPVLGL PPNWFKEPQY RSRVVREPRQ LLKEEFGFEV DATA SEQUENCE PPSKEIKVWD SSSEMRFVVL PQRPAGTDGW SEEELATLVT RESMIGVEPA DATA SEQUENCE KAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.709 174.700 0.015 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.878 68.868 0.017 0.000 0.612 3 E N 1.572 121.779 120.200 0.012 0.000 2.392 3 E HA 0.277 4.628 4.350 0.002 0.000 0.264 3 E C -0.607 175.999 176.600 0.010 0.000 1.024 3 E CA -0.223 56.183 56.400 0.010 0.000 0.903 3 E CB 0.427 30.132 29.700 0.008 0.000 0.963 3 E HN 0.464 nan 8.360 nan 0.000 0.432 4 N N 4.587 123.293 118.700 0.010 0.000 2.558 4 N HA 0.082 4.824 4.740 0.002 0.000 0.285 4 N C 0.348 175.863 175.510 0.008 0.000 1.112 4 N CA -0.505 52.551 53.050 0.010 0.000 0.857 4 N CB 0.889 39.382 38.487 0.011 0.000 1.376 4 N HN 0.653 nan 8.380 nan 0.000 0.526 5 I N 0.787 121.361 120.570 0.007 0.000 3.083 5 I HA -0.039 4.133 4.170 0.002 0.000 0.273 5 I C 0.569 176.690 176.117 0.006 0.000 1.297 5 I CA 0.898 62.202 61.300 0.006 0.000 1.452 5 I CB 0.000 38.004 38.000 0.005 0.000 1.078 5 I HN 0.354 nan 8.210 nan 0.000 0.484 6 L N 0.399 121.627 121.223 0.007 0.000 2.529 6 L HA 0.227 4.569 4.340 0.002 0.000 0.223 6 L C 1.503 178.377 176.870 0.007 0.000 1.113 6 L CA 0.022 54.866 54.840 0.007 0.000 0.861 6 L CB -0.376 41.687 42.059 0.007 0.000 1.012 6 L HN 0.176 nan 8.230 nan 0.000 0.461 7 R N 1.796 122.301 120.500 0.008 0.000 2.390 7 R HA 0.189 4.531 4.340 0.002 0.000 0.291 7 R C 0.001 176.306 176.300 0.009 0.000 1.070 7 R CA -0.264 55.841 56.100 0.009 0.000 1.014 7 R CB 0.791 31.098 30.300 0.011 0.000 1.007 7 R HN 0.040 nan 8.270 nan 0.000 0.466 8 K N 1.069 121.474 120.400 0.009 0.000 2.132 8 K HA 0.062 4.383 4.320 0.002 0.000 0.240 8 K C 0.220 176.825 176.600 0.009 0.000 1.036 8 K CA -0.168 56.124 56.287 0.008 0.000 0.888 8 K CB 0.520 33.025 32.500 0.008 0.000 1.071 8 K HN 0.712 nan 8.250 nan 0.000 0.502 9 S N 0.198 115.903 115.700 0.008 0.000 2.593 9 S HA 0.025 4.497 4.470 0.002 0.000 0.269 9 S C 0.368 174.974 174.600 0.009 0.000 1.334 9 S CA -0.600 57.605 58.200 0.009 0.000 1.015 9 S CB 0.796 64.000 63.200 0.007 0.000 0.912 9 S HN 0.456 nan 8.310 nan 0.000 0.541 10 D N 0.827 121.233 120.400 0.010 0.000 2.149 10 D HA -0.125 4.516 4.640 0.002 0.000 0.198 10 D C 1.709 178.015 176.300 0.010 0.000 0.990 10 D CA 1.560 55.566 54.000 0.011 0.000 0.839 10 D CB -0.321 40.486 40.800 0.013 0.000 0.948 10 D HN 0.878 nan 8.370 nan 0.000 0.460 11 E N 0.435 120.640 120.200 0.009 0.000 2.051 11 E HA -0.184 4.167 4.350 0.002 0.000 0.192 11 E C 1.675 178.279 176.600 0.007 0.000 0.991 11 E CA 0.881 57.285 56.400 0.007 0.000 0.799 11 E CB 0.248 29.952 29.700 0.007 0.000 0.748 11 E HN 0.075 nan 8.360 nan 0.000 0.449 12 E N 0.478 120.682 120.200 0.007 0.000 2.106 12 E HA -0.143 4.208 4.350 0.002 0.000 0.192 12 E C 2.209 178.813 176.600 0.007 0.000 0.984 12 E CA 0.677 57.081 56.400 0.006 0.000 0.806 12 E CB -0.158 29.546 29.700 0.006 0.000 0.750 12 E HN 0.450 nan 8.360 nan 0.000 0.458 13 I N 1.185 121.760 120.570 0.008 0.000 2.179 13 I HA -0.283 3.888 4.170 0.002 0.000 0.242 13 I C 2.491 178.613 176.117 0.008 0.000 1.088 13 I CA 1.023 62.329 61.300 0.009 0.000 1.357 13 I CB -0.216 37.791 38.000 0.011 0.000 1.051 13 I HN 0.044 nan 8.210 nan 0.000 0.409 14 Q N 0.692 120.497 119.800 0.008 0.000 2.124 14 Q HA -0.241 4.101 4.340 0.002 0.000 0.202 14 Q C 2.151 178.155 176.000 0.006 0.000 0.977 14 Q CA 1.434 57.241 55.803 0.007 0.000 0.850 14 Q CB -0.367 28.376 28.738 0.007 0.000 0.901 14 Q HN 0.489 nan 8.270 nan 0.000 0.429 15 K N 0.713 121.117 120.400 0.006 0.000 2.057 15 K HA -0.210 4.111 4.320 0.002 0.000 0.207 15 K C 1.918 178.521 176.600 0.005 0.000 1.049 15 K CA 1.472 57.762 56.287 0.005 0.000 0.931 15 K CB 0.102 32.605 32.500 0.005 0.000 0.714 15 K HN -0.037 nan 8.250 nan 0.000 0.440 16 E N 1.104 121.307 120.200 0.005 0.000 2.047 16 E HA -0.130 4.222 4.350 0.002 0.000 0.191 16 E C 1.817 178.420 176.600 0.005 0.000 0.987 16 E CA 1.429 57.832 56.400 0.005 0.000 0.799 16 E CB -0.186 29.517 29.700 0.006 0.000 0.752 16 E HN 0.385 nan 8.360 nan 0.000 0.449 17 I N 0.292 120.865 120.570 0.006 0.000 2.163 17 I HA -0.296 3.875 4.170 0.002 0.000 0.243 17 I C 2.203 178.323 176.117 0.004 0.000 1.085 17 I CA 1.641 62.944 61.300 0.005 0.000 1.347 17 I CB -0.581 37.423 38.000 0.006 0.000 1.044 17 I HN 0.171 nan 8.210 nan 0.000 0.408 18 T N 0.865 115.421 114.554 0.004 0.000 2.665 18 T HA -0.234 4.117 4.350 0.002 0.000 0.268 18 T C 2.020 176.722 174.700 0.003 0.000 1.035 18 T CA 1.668 63.770 62.100 0.003 0.000 1.151 18 T CB -0.368 68.502 68.868 0.003 0.000 0.862 18 T HN 0.514 nan 8.240 nan 0.000 0.438 19 A N 1.680 124.502 122.820 0.003 0.000 1.898 19 A HA -0.078 4.243 4.320 0.002 0.000 0.216 19 A C 2.405 179.991 177.584 0.003 0.000 1.181 19 A CA 1.144 53.183 52.037 0.003 0.000 0.620 19 A CB -0.421 18.581 19.000 0.003 0.000 0.819 19 A HN 0.384 nan 8.150 nan 0.000 0.442 20 R N -0.585 119.917 120.500 0.004 0.000 2.096 20 R HA -0.077 4.264 4.340 0.002 0.000 0.235 20 R C 2.013 178.315 176.300 0.004 0.000 1.127 20 R CA 1.487 57.590 56.100 0.004 0.000 0.968 20 R CB -0.605 29.698 30.300 0.005 0.000 0.861 20 R HN 0.414 nan 8.270 nan 0.000 0.440 21 V N 1.358 121.274 119.914 0.003 0.000 2.379 21 V HA -0.210 3.911 4.120 0.002 0.000 0.245 21 V C 2.379 178.474 176.094 0.003 0.000 1.044 21 V CA 1.582 63.884 62.300 0.003 0.000 1.036 21 V CB -0.399 31.425 31.823 0.002 0.000 0.664 21 V HN 0.277 nan 8.190 nan 0.000 0.453 22 K N 0.202 120.603 120.400 0.003 0.000 2.148 22 K HA -0.119 4.203 4.320 0.002 0.000 0.204 22 K C 2.164 178.766 176.600 0.003 0.000 1.050 22 K CA 1.334 57.623 56.287 0.002 0.000 0.942 22 K CB -0.263 32.239 32.500 0.002 0.000 0.724 22 K HN 0.433 nan 8.250 nan 0.000 0.446 23 A N 1.078 123.900 122.820 0.003 0.000 1.873 23 A HA -0.143 4.178 4.320 0.002 0.000 0.215 23 A C 2.013 179.599 177.584 0.004 0.000 1.186 23 A CA 1.271 53.310 52.037 0.003 0.000 0.616 23 A CB -0.659 18.343 19.000 0.003 0.000 0.823 23 A HN 0.358 nan 8.150 nan 0.000 0.442 24 L N 0.264 121.489 121.223 0.004 0.000 2.046 24 L HA -0.161 4.181 4.340 0.002 0.000 0.208 24 L C 2.292 179.165 176.870 0.004 0.000 1.077 24 L CA 2.695 57.537 54.840 0.004 0.000 0.747 24 L CB -0.646 41.416 42.059 0.005 0.000 0.896 24 L HN 0.634 nan 8.230 nan 0.000 0.432 25 E N -0.790 119.412 120.200 0.004 0.000 2.077 25 E HA -0.249 4.102 4.350 0.002 0.000 0.193 25 E C 2.177 178.780 176.600 0.004 0.000 0.989 25 E CA 1.544 57.947 56.400 0.004 0.000 0.800 25 E CB -0.149 29.553 29.700 0.003 0.000 0.746 25 E HN 0.727 nan 8.360 nan 0.000 0.452 26 S N 0.257 115.959 115.700 0.004 0.000 2.383 26 S HA -0.209 4.263 4.470 0.002 0.000 0.229 26 S C 2.080 176.683 174.600 0.004 0.000 1.030 26 S CA 1.503 59.705 58.200 0.004 0.000 1.002 26 S CB -0.386 62.816 63.200 0.003 0.000 0.829 26 S HN 0.276 nan 8.310 nan 0.000 0.467 27 M N 1.010 120.612 119.600 0.004 0.000 2.123 27 M HA 0.103 4.584 4.480 0.002 0.000 0.263 27 M C 2.262 178.564 176.300 0.005 0.000 1.069 27 M CA 1.290 56.593 55.300 0.004 0.000 1.133 27 M CB -0.647 31.956 32.600 0.004 0.000 1.356 27 M HN 0.275 nan 8.290 nan 0.000 0.415 28 L N -0.062 121.164 121.223 0.005 0.000 2.131 28 L HA -0.188 4.153 4.340 0.002 0.000 0.210 28 L C 2.341 179.215 176.870 0.006 0.000 1.092 28 L CA 1.084 55.927 54.840 0.006 0.000 0.759 28 L CB -0.678 41.385 42.059 0.007 0.000 0.903 28 L HN 0.335 nan 8.230 nan 0.000 0.435 29 I N -0.139 120.434 120.570 0.005 0.000 2.252 29 I HA -0.251 3.921 4.170 0.002 0.000 0.245 29 I C 2.388 178.508 176.117 0.005 0.000 1.102 29 I CA 1.311 62.614 61.300 0.005 0.000 1.385 29 I CB -0.195 37.808 38.000 0.005 0.000 1.064 29 I HN 0.282 nan 8.210 nan 0.000 0.414 30 E N 0.342 120.545 120.200 0.004 0.000 2.204 30 E HA -0.246 4.105 4.350 0.002 0.000 0.194 30 E C 2.014 178.617 176.600 0.004 0.000 0.989 30 E CA 0.809 57.211 56.400 0.004 0.000 0.824 30 E CB -0.044 29.659 29.700 0.004 0.000 0.756 30 E HN 0.565 nan 8.360 nan 0.000 0.477 31 Q N -0.701 119.102 119.800 0.005 0.000 2.435 31 Q HA -0.008 4.333 4.340 0.002 0.000 0.207 31 Q C 1.103 177.106 176.000 0.005 0.000 0.956 31 Q CA 0.561 56.367 55.803 0.005 0.000 0.917 31 Q CB 0.479 29.220 28.738 0.005 0.000 0.997 31 Q HN 0.416 nan 8.270 nan 0.000 0.497 32 G N 1.571 110.374 108.800 0.006 0.000 2.143 32 G HA2 -0.269 3.693 3.960 0.002 0.000 0.249 32 G HA3 -0.269 3.693 3.960 0.002 0.000 0.249 32 G C 0.637 175.542 174.900 0.007 0.000 0.981 32 G CA 0.562 45.665 45.100 0.006 0.000 0.665 32 G HN 0.550 nan 8.290 nan 0.000 0.528 33 I N -2.665 117.909 120.570 0.008 0.000 3.968 33 I HA 0.743 4.915 4.170 0.002 0.000 0.328 33 I C 0.343 176.466 176.117 0.011 0.000 1.290 33 I CA -0.290 61.016 61.300 0.009 0.000 1.163 33 I CB 0.486 38.492 38.000 0.009 0.000 1.024 33 I HN 0.138 nan 8.210 nan 0.000 0.413 34 L N 1.957 123.185 121.223 0.009 0.000 2.431 34 L HA 0.718 5.060 4.340 0.002 0.000 0.266 34 L C -0.484 176.391 176.870 0.009 0.000 0.978 34 L CA 0.080 54.926 54.840 0.010 0.000 0.822 34 L CB 2.212 44.276 42.059 0.009 0.000 1.310 34 L HN 0.349 nan 8.230 nan 0.000 0.409 35 T N -1.283 113.276 114.554 0.009 0.000 2.883 35 T HA 0.388 4.739 4.350 0.002 0.000 0.296 35 T C 0.863 175.568 174.700 0.008 0.000 1.117 35 T CA 0.100 62.205 62.100 0.008 0.000 1.006 35 T CB 1.321 70.193 68.868 0.008 0.000 1.191 35 T HN 0.739 nan 8.240 nan 0.000 0.508 36 T N -0.733 113.824 114.554 0.006 0.000 2.821 36 T HA -0.119 4.232 4.350 0.002 0.000 0.267 36 T C 2.185 176.889 174.700 0.006 0.000 1.046 36 T CA 1.588 63.691 62.100 0.005 0.000 1.139 36 T CB -0.997 67.873 68.868 0.004 0.000 0.871 36 T HN 0.827 nan 8.240 nan 0.000 0.454 37 S N 1.559 117.263 115.700 0.007 0.000 2.383 37 S HA -0.023 4.449 4.470 0.002 0.000 0.227 37 S C 2.178 176.785 174.600 0.011 0.000 1.026 37 S CA 1.026 59.230 58.200 0.007 0.000 0.981 37 S CB -0.716 62.488 63.200 0.006 0.000 0.818 37 S HN 0.505 nan 8.310 nan 0.000 0.472 38 M N 1.184 120.792 119.600 0.013 0.000 2.117 38 M HA -0.003 4.478 4.480 0.002 0.000 0.262 38 M C 2.008 178.320 176.300 0.020 0.000 1.065 38 M CA 1.609 56.920 55.300 0.018 0.000 1.114 38 M CB -0.363 32.248 32.600 0.018 0.000 1.361 38 M HN 0.338 nan 8.290 nan 0.000 0.408 39 I N 0.477 121.055 120.570 0.015 0.000 2.127 39 I HA -0.349 3.822 4.170 0.002 0.000 0.241 39 I C 1.836 177.961 176.117 0.013 0.000 1.075 39 I CA 1.489 62.796 61.300 0.012 0.000 1.334 39 I CB -0.767 37.237 38.000 0.007 0.000 1.040 39 I HN 0.295 nan 8.210 nan 0.000 0.405 40 D N 0.314 120.720 120.400 0.010 0.000 2.149 40 D HA -0.207 4.434 4.640 0.002 0.000 0.198 40 D C 2.189 178.496 176.300 0.013 0.000 0.990 40 D CA 1.082 55.087 54.000 0.009 0.000 0.839 40 D CB -0.272 40.531 40.800 0.005 0.000 0.948 40 D HN 0.123 nan 8.370 nan 0.000 0.460 41 R N 0.258 120.768 120.500 0.016 0.000 2.066 41 R HA -0.005 4.336 4.340 0.002 0.000 0.232 41 R C 2.071 178.393 176.300 0.037 0.000 1.131 41 R CA 0.999 57.110 56.100 0.018 0.000 0.955 41 R CB -0.541 29.770 30.300 0.019 0.000 0.851 41 R HN 0.043 nan 8.270 nan 0.000 0.432 42 M N -0.023 119.611 119.600 0.057 0.000 2.117 42 M HA -0.043 4.438 4.480 0.002 0.000 0.262 42 M C 2.151 178.530 176.300 0.131 0.000 1.065 42 M CA 1.907 57.273 55.300 0.110 0.000 1.114 42 M CB -1.083 31.565 32.600 0.080 0.000 1.361 42 M HN 0.330 nan 8.290 nan 0.000 0.408 43 A N 0.762 123.619 122.820 0.062 0.000 1.898 43 A HA -0.199 4.122 4.320 0.002 0.000 0.216 43 A C 1.963 179.572 177.584 0.040 0.000 1.181 43 A CA 1.887 53.952 52.037 0.046 0.000 0.620 43 A CB -0.776 18.233 19.000 0.014 0.000 0.819 43 A HN 0.692 nan 8.150 nan 0.000 0.442 44 E N -0.037 120.173 120.200 0.017 0.000 2.106 44 E HA -0.157 4.195 4.350 0.002 0.000 0.192 44 E C 1.837 178.414 176.600 -0.039 0.000 0.984 44 E CA 1.280 57.675 56.400 -0.009 0.000 0.806 44 E CB -0.512 29.179 29.700 -0.014 0.000 0.750 44 E HN 0.609 nan 8.360 nan 0.000 0.458 45 I N 0.087 120.623 120.570 -0.058 0.000 2.163 45 I HA -0.270 3.901 4.170 0.002 0.000 0.243 45 I C 1.621 177.525 176.117 -0.355 0.000 1.085 45 I CA 1.407 62.580 61.300 -0.211 0.000 1.347 45 I CB -0.214 37.621 38.000 -0.275 0.000 1.044 45 I HN 0.137 nan 8.210 nan 0.000 0.408 46 Y N 0.085 120.340 120.300 -0.076 0.000 2.466 46 Y HA 0.044 4.595 4.550 0.003 0.000 0.272 46 Y C 2.147 177.994 175.900 -0.088 0.000 1.169 46 Y CA 0.197 58.231 58.100 -0.111 0.000 1.285 46 Y CB -0.007 38.324 38.460 -0.215 0.000 1.078 46 Y HN 0.164 nan 8.280 nan 0.000 0.523 47 E N -0.532 119.683 120.200 0.025 0.000 2.307 47 E HA 0.028 4.379 4.350 0.002 0.000 0.195 47 E C 0.792 177.381 176.600 -0.018 0.000 0.975 47 E CA 0.394 56.797 56.400 0.004 0.000 0.878 47 E CB 0.280 29.980 29.700 -0.001 0.000 0.845 47 E HN 0.479 nan 8.360 nan 0.000 0.488 48 N N -0.376 118.302 118.700 -0.036 0.000 2.166 48 N HA 0.064 4.805 4.740 0.002 0.000 0.222 48 N C 0.968 176.448 175.510 -0.049 0.000 1.282 48 N CA 0.199 53.219 53.050 -0.049 0.000 0.890 48 N CB 0.759 39.218 38.487 -0.047 0.000 1.114 48 N HN 0.055 nan 8.380 nan 0.000 0.494 49 E N 0.575 120.738 120.200 -0.061 0.000 2.152 49 E HA 0.175 4.527 4.350 0.002 0.000 0.195 49 E C -0.011 176.598 176.600 0.015 0.000 0.934 49 E CA 0.401 56.776 56.400 -0.042 0.000 0.869 49 E CB 0.936 30.571 29.700 -0.107 0.000 0.842 49 E HN -0.128 nan 8.360 nan 0.000 0.472 50 V N 1.540 121.381 119.914 -0.123 0.000 2.364 50 V HA 0.583 4.704 4.120 0.002 0.000 0.272 50 V C 0.249 176.363 176.094 0.034 0.000 1.036 50 V CA -0.245 61.994 62.300 -0.103 0.000 0.880 50 V CB 0.916 32.550 31.823 -0.316 0.000 0.991 50 V HN 0.301 nan 8.190 nan 0.000 0.460 51 G N 5.106 113.956 108.800 0.082 0.000 2.687 51 G HA2 0.558 4.519 3.960 0.002 0.000 0.291 51 G HA3 0.558 4.519 3.960 0.002 0.000 0.291 51 G C -2.491 172.433 174.900 0.039 0.000 1.420 51 G CA -0.691 44.495 45.100 0.145 0.000 0.796 51 G HN 0.352 nan 8.290 nan 0.000 0.485 52 P HA -0.114 nan 4.420 nan 0.000 0.231 52 P C 1.090 178.410 177.300 0.033 0.000 1.158 52 P CA 1.078 64.196 63.100 0.031 0.000 0.763 52 P CB -0.181 31.543 31.700 0.041 0.000 0.805 53 H N -0.435 118.638 119.070 0.005 0.000 2.491 53 H HA 0.037 4.595 4.556 0.002 0.000 0.290 53 H C 1.820 177.148 175.328 0.000 0.000 1.050 53 H CA 0.498 56.546 56.048 0.000 0.000 1.309 53 H CB -1.221 28.538 29.762 -0.005 0.000 1.392 53 H HN 0.161 nan 8.280 nan 0.000 0.554 54 L N 0.622 121.498 121.223 -0.578 0.000 2.072 54 L HA 0.016 4.357 4.340 0.002 0.000 0.205 54 L C 3.053 179.856 176.870 -0.113 0.000 1.079 54 L CA 1.032 55.651 54.840 -0.369 0.000 0.752 54 L CB -0.695 41.142 42.059 -0.369 0.000 0.906 54 L HN 0.384 nan 8.230 nan 0.000 0.436 55 G N -0.196 108.581 108.800 -0.039 0.000 2.422 55 G HA2 -0.244 3.717 3.960 0.002 0.000 0.218 55 G HA3 -0.244 3.717 3.960 0.002 0.000 0.218 55 G C 1.792 176.728 174.900 0.061 0.000 1.146 55 G CA 0.819 45.985 45.100 0.110 0.000 0.769 55 G HN 0.450 nan 8.290 nan 0.000 0.547 56 A N 0.986 123.800 122.820 -0.010 0.000 1.908 56 A HA -0.057 4.264 4.320 0.002 0.000 0.218 56 A C 2.303 179.824 177.584 -0.106 0.000 1.181 56 A CA 2.046 54.046 52.037 -0.062 0.000 0.627 56 A CB -0.377 18.614 19.000 -0.014 0.000 0.818 56 A HN 0.402 nan 8.150 nan 0.000 0.445 57 K N -0.502 119.851 120.400 -0.079 0.000 2.097 57 K HA -0.078 4.244 4.320 0.002 0.000 0.206 57 K C 1.840 178.347 176.600 -0.155 0.000 1.049 57 K CA 1.432 57.657 56.287 -0.103 0.000 0.933 57 K CB -0.359 32.087 32.500 -0.091 0.000 0.717 57 K HN 0.329 nan 8.250 nan 0.000 0.442 58 V N 0.861 120.694 119.914 -0.134 0.000 2.307 58 V HA -0.215 3.906 4.120 0.002 0.000 0.245 58 V C 2.259 178.220 176.094 -0.222 0.000 1.045 58 V CA 1.435 63.635 62.300 -0.168 0.000 1.024 58 V CB -0.342 31.335 31.823 -0.242 0.000 0.651 58 V HN 0.075 nan 8.190 nan 0.000 0.449 59 V N 0.921 120.668 119.914 -0.278 0.000 2.255 59 V HA -0.237 3.885 4.120 0.002 0.000 0.247 59 V C 2.618 178.327 176.094 -0.643 0.000 1.051 59 V CA 2.325 64.336 62.300 -0.481 0.000 1.018 59 V CB -0.736 30.753 31.823 -0.557 0.000 0.641 59 V HN 0.575 nan 8.190 nan 0.000 0.445 60 V N -1.117 118.523 119.914 -0.457 0.000 2.490 60 V HA -0.233 3.888 4.120 0.002 0.000 0.250 60 V C 2.282 178.360 176.094 -0.027 0.000 1.061 60 V CA 2.395 64.577 62.300 -0.196 0.000 1.064 60 V CB -0.840 30.953 31.823 -0.050 0.000 0.670 60 V HN 0.555 nan 8.190 nan 0.000 0.461 61 K N 0.863 121.196 120.400 -0.112 0.000 2.103 61 K HA 0.025 4.346 4.320 0.002 0.000 0.204 61 K C 2.236 178.896 176.600 0.099 0.000 1.052 61 K CA 1.352 57.559 56.287 -0.135 0.000 0.945 61 K CB -0.401 31.781 32.500 -0.530 0.000 0.722 61 K HN 0.559 nan 8.250 nan 0.000 0.443 62 A N 0.533 123.471 122.820 0.196 0.000 1.930 62 A HA -0.142 4.180 4.320 0.002 0.000 0.217 62 A C 1.649 179.394 177.584 0.269 0.000 1.175 62 A CA 1.003 53.191 52.037 0.252 0.000 0.627 62 A CB -0.792 18.231 19.000 0.037 0.000 0.815 62 A HN 0.481 nan 8.150 nan 0.000 0.443 63 W N 0.757 122.094 121.300 0.062 0.000 2.374 63 W HA -0.053 4.608 4.660 0.002 0.000 0.288 63 W C 2.161 178.702 176.519 0.036 0.000 1.218 63 W CA 1.828 59.197 57.345 0.040 0.000 1.245 63 W CB -0.993 28.487 29.460 0.033 0.000 1.126 63 W HN 0.533 nan 8.180 nan 0.000 0.545 64 T N -3.840 110.875 114.554 0.269 0.000 3.085 64 T HA 0.106 4.457 4.350 0.002 0.000 0.264 64 T C -0.175 174.593 174.700 0.113 0.000 1.019 64 T CA -0.033 62.164 62.100 0.161 0.000 0.910 64 T CB 0.324 69.274 68.868 0.137 0.000 1.059 64 T HN -0.195 nan 8.240 nan 0.000 0.542 65 D N 1.249 121.731 120.400 0.136 0.000 2.330 65 D HA 0.328 4.970 4.640 0.002 0.000 0.249 65 D C -2.373 174.013 176.300 0.143 0.000 1.306 65 D CA -1.990 52.084 54.000 0.125 0.000 0.956 65 D CB 2.224 43.099 40.800 0.125 0.000 1.261 65 D HN -0.130 nan 8.370 nan 0.000 0.544 66 P HA -0.140 nan 4.420 nan 0.000 0.216 66 P C 1.187 178.518 177.300 0.052 0.000 1.150 66 P CA 0.963 64.105 63.100 0.070 0.000 0.843 66 P CB 0.606 32.336 31.700 0.051 0.000 0.787 67 E N -1.528 118.710 120.200 0.063 0.000 2.072 67 E HA -0.141 4.210 4.350 0.002 0.000 0.190 67 E C 1.854 178.480 176.600 0.044 0.000 0.982 67 E CA 0.867 57.294 56.400 0.045 0.000 0.803 67 E CB -1.001 28.730 29.700 0.052 0.000 0.755 67 E HN 0.270 nan 8.360 nan 0.000 0.453 68 F N 2.364 122.290 119.950 -0.040 0.000 2.134 68 F HA -0.174 4.355 4.527 0.002 0.000 0.299 68 F C 2.315 178.058 175.800 -0.095 0.000 1.097 68 F CA 1.634 59.591 58.000 -0.072 0.000 1.264 68 F CB -0.070 38.880 39.000 -0.082 0.000 1.001 68 F HN -0.107 nan 8.300 nan 0.000 0.479 69 K N 0.544 120.855 120.400 -0.148 0.000 2.063 69 K HA -0.227 4.094 4.320 0.002 0.000 0.208 69 K C 2.118 178.570 176.600 -0.248 0.000 1.048 69 K CA 1.829 57.981 56.287 -0.225 0.000 0.928 69 K CB -0.128 32.361 32.500 -0.019 0.000 0.713 69 K HN 0.273 nan 8.250 nan 0.000 0.442 70 K N 0.105 120.414 120.400 -0.152 0.000 2.026 70 K HA -0.124 4.198 4.320 0.002 0.000 0.208 70 K C 2.282 178.776 176.600 -0.177 0.000 1.048 70 K CA 1.486 57.702 56.287 -0.118 0.000 0.929 70 K CB -0.105 32.359 32.500 -0.060 0.000 0.713 70 K HN 0.155 nan 8.250 nan 0.000 0.439 71 R N 0.649 121.007 120.500 -0.237 0.000 2.096 71 R HA -0.128 4.213 4.340 0.002 0.000 0.235 71 R C 2.402 178.483 176.300 -0.366 0.000 1.127 71 R CA 1.009 56.956 56.100 -0.255 0.000 0.968 71 R CB -0.496 29.667 30.300 -0.229 0.000 0.861 71 R HN 0.127 nan 8.270 nan 0.000 0.440 72 L N 1.234 122.082 121.223 -0.625 0.000 2.017 72 L HA -0.142 4.200 4.340 0.002 0.000 0.208 72 L C 1.968 178.633 176.870 -0.341 0.000 1.073 72 L CA 1.696 56.131 54.840 -0.675 0.000 0.745 72 L CB -0.318 41.147 42.059 -0.992 0.000 0.894 72 L HN 0.111 nan 8.230 nan 0.000 0.432 73 L N -0.901 120.181 121.223 -0.235 0.000 2.217 73 L HA -0.056 4.285 4.340 0.002 0.000 0.211 73 L C 2.552 179.386 176.870 -0.060 0.000 1.107 73 L CA 0.754 55.538 54.840 -0.092 0.000 0.783 73 L CB -0.838 41.183 42.059 -0.062 0.000 0.919 73 L HN 0.367 nan 8.230 nan 0.000 0.442 74 A N -1.221 121.545 122.820 -0.090 0.000 1.874 74 A HA -0.112 4.209 4.320 0.002 0.000 0.214 74 A C 0.914 178.473 177.584 -0.041 0.000 1.189 74 A CA 1.141 53.145 52.037 -0.054 0.000 0.615 74 A CB 0.056 19.018 19.000 -0.062 0.000 0.830 74 A HN 0.326 nan 8.150 nan 0.000 0.443 75 D N -2.025 118.335 120.400 -0.067 0.000 2.337 75 D HA 0.324 4.966 4.640 0.002 0.000 0.238 75 D C 0.982 177.251 176.300 -0.053 0.000 1.331 75 D CA 0.413 54.389 54.000 -0.040 0.000 0.967 75 D CB 0.782 41.560 40.800 -0.036 0.000 1.382 75 D HN 0.073 nan 8.370 nan 0.000 0.549 76 G N 1.853 110.662 108.800 0.015 0.000 2.476 76 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 76 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 76 G C 1.328 176.265 174.900 0.062 0.000 1.164 76 G CA 1.587 46.739 45.100 0.087 0.000 0.768 76 G HN 0.500 nan 8.290 nan 0.000 0.560 77 T N 0.913 115.498 114.554 0.052 0.000 2.684 77 T HA -0.083 4.268 4.350 0.002 0.000 0.267 77 T C 2.297 177.007 174.700 0.016 0.000 1.036 77 T CA 1.510 63.632 62.100 0.036 0.000 1.148 77 T CB -0.154 68.720 68.868 0.010 0.000 0.863 77 T HN 0.214 nan 8.240 nan 0.000 0.436 78 E N 1.147 121.345 120.200 -0.004 0.000 2.072 78 E HA -0.009 4.342 4.350 0.002 0.000 0.191 78 E C 2.552 179.151 176.600 -0.003 0.000 0.985 78 E CA 1.126 57.523 56.400 -0.006 0.000 0.801 78 E CB -0.642 29.049 29.700 -0.015 0.000 0.750 78 E HN 0.509 nan 8.360 nan 0.000 0.452 79 A N 0.934 123.724 122.820 -0.049 0.000 1.858 79 A HA -0.204 4.118 4.320 0.002 0.000 0.216 79 A C 2.638 180.286 177.584 0.106 0.000 1.190 79 A CA 1.607 53.614 52.037 -0.050 0.000 0.617 79 A CB -1.030 17.739 19.000 -0.385 0.000 0.827 79 A HN 0.367 nan 8.150 nan 0.000 0.443 80 C N -0.522 118.800 119.300 0.037 0.000 2.422 80 C HA -0.070 4.392 4.460 0.002 0.000 0.279 80 C C 2.587 177.611 174.990 0.055 0.000 1.305 80 C CA 1.218 60.280 59.018 0.072 0.000 1.757 80 C CB -1.178 26.614 27.740 0.087 0.000 1.962 80 C HN 0.588 nan 8.230 nan 0.000 0.499 81 K N 0.685 121.111 120.400 0.044 0.000 2.280 81 K HA -0.139 4.182 4.320 0.002 0.000 0.202 81 K C 1.766 178.379 176.600 0.021 0.000 1.047 81 K CA 0.994 57.297 56.287 0.026 0.000 0.942 81 K CB -0.177 32.335 32.500 0.019 0.000 0.739 81 K HN 0.618 nan 8.250 nan 0.000 0.457 82 E N 0.480 120.707 120.200 0.046 0.000 2.265 82 E HA -0.132 4.219 4.350 0.002 0.000 0.196 82 E C 1.111 177.693 176.600 -0.030 0.000 0.996 82 E CA 0.750 57.167 56.400 0.028 0.000 0.832 82 E CB 0.097 29.852 29.700 0.092 0.000 0.756 82 E HN 0.293 nan 8.360 nan 0.000 0.491 83 L N -0.657 120.544 121.223 -0.037 0.000 2.769 83 L HA 0.275 4.616 4.340 0.002 0.000 0.240 83 L C 1.051 177.894 176.870 -0.045 0.000 1.163 83 L CA 0.057 54.852 54.840 -0.075 0.000 0.962 83 L CB 0.413 42.402 42.059 -0.116 0.000 1.258 83 L HN 0.173 nan 8.230 nan 0.000 0.513 84 G N 1.397 110.183 108.800 -0.023 0.000 2.160 84 G HA2 -0.288 3.673 3.960 0.002 0.000 0.251 84 G HA3 -0.288 3.673 3.960 0.002 0.000 0.251 84 G C 0.100 174.992 174.900 -0.013 0.000 1.008 84 G CA 0.060 45.150 45.100 -0.017 0.000 0.724 84 G HN 0.349 nan 8.290 nan 0.000 0.514 85 I N 0.594 121.160 120.570 -0.006 0.000 2.354 85 I HA 0.673 4.844 4.170 0.002 0.000 0.292 85 I C 0.855 176.988 176.117 0.027 0.000 0.989 85 I CA 0.274 61.576 61.300 0.003 0.000 1.188 85 I CB 1.551 39.553 38.000 0.003 0.000 1.342 85 I HN 0.459 nan 8.210 nan 0.000 0.457 86 G N 3.188 112.005 108.800 0.029 0.000 2.327 86 G HA2 0.541 4.502 3.960 0.002 0.000 0.291 86 G HA3 0.541 4.502 3.960 0.002 0.000 0.291 86 G C -0.654 174.271 174.900 0.042 0.000 1.290 86 G CA 0.091 45.215 45.100 0.039 0.000 0.857 86 G HN 1.109 nan 8.290 nan 0.000 0.520 87 G N -1.557 107.267 108.800 0.039 0.000 2.297 87 G HA2 0.418 4.379 3.960 0.002 0.000 0.209 87 G HA3 0.418 4.379 3.960 0.002 0.000 0.209 87 G C -0.562 174.375 174.900 0.060 0.000 1.267 87 G CA 0.130 45.263 45.100 0.054 0.000 1.127 87 G HN 2.096 nan 8.290 nan 0.000 0.498 88 L N 0.938 122.231 121.223 0.117 0.000 2.667 88 L HA 0.320 4.662 4.340 0.002 0.000 0.278 88 L C 1.561 178.436 176.870 0.008 0.000 1.217 88 L CA 2.034 56.941 54.840 0.113 0.000 0.935 88 L CB -0.168 42.062 42.059 0.285 0.000 1.193 88 L HN 0.827 nan 8.230 nan 0.000 0.493 89 Q N 3.004 122.677 119.800 -0.212 0.000 2.460 89 Q HA -0.194 4.148 4.340 0.002 0.000 0.248 89 Q C 0.726 176.553 176.000 -0.289 0.000 0.847 89 Q CA 1.355 56.891 55.803 -0.445 0.000 1.214 89 Q CB -1.897 26.151 28.738 -1.149 0.000 1.523 89 Q HN 1.030 nan 8.270 nan 0.000 0.602 90 G N -0.964 107.755 108.800 -0.136 0.000 4.299 90 G HA2 0.327 4.288 3.960 0.002 0.000 0.290 90 G HA3 0.327 4.288 3.960 0.002 0.000 0.290 90 G C 0.704 175.567 174.900 -0.061 0.000 1.019 90 G CA -0.007 45.040 45.100 -0.089 0.000 0.790 90 G HN 0.144 nan 8.290 nan 0.000 0.452 91 E N 0.760 120.913 120.200 -0.078 0.000 2.153 91 E HA -0.014 4.337 4.350 0.002 0.000 0.194 91 E C 0.190 176.755 176.600 -0.058 0.000 0.988 91 E CA 0.944 57.311 56.400 -0.055 0.000 0.811 91 E CB 0.255 29.919 29.700 -0.061 0.000 0.746 91 E HN 0.337 nan 8.360 nan 0.000 0.466 92 D N 0.134 120.479 120.400 -0.093 0.000 2.473 92 D HA 0.254 4.895 4.640 0.002 0.000 0.253 92 D C -0.551 175.665 176.300 -0.141 0.000 1.233 92 D CA -0.112 53.828 54.000 -0.100 0.000 0.908 92 D CB 1.219 41.949 40.800 -0.116 0.000 1.170 92 D HN -0.006 nan 8.370 nan 0.000 0.558 93 M N 2.011 121.562 119.600 -0.082 0.000 2.393 93 M HA 0.449 4.930 4.480 0.002 0.000 0.316 93 M C -0.569 175.714 176.300 -0.029 0.000 1.087 93 M CA -0.575 54.669 55.300 -0.094 0.000 0.937 93 M CB 3.179 35.800 32.600 0.036 0.000 1.668 93 M HN 0.136 nan 8.290 nan 0.000 0.438 94 M N 2.748 122.273 119.600 -0.124 0.000 2.142 94 M HA 0.419 4.900 4.480 0.002 0.000 0.299 94 M C -2.160 174.092 176.300 -0.078 0.000 0.960 94 M CA -0.373 54.921 55.300 -0.010 0.000 0.920 94 M CB 1.489 34.114 32.600 0.042 0.000 1.541 94 M HN 0.674 nan 8.290 nan 0.000 0.429 95 W N 4.809 126.001 121.300 -0.181 0.000 2.376 95 W HA 0.548 5.209 4.660 0.003 0.000 0.322 95 W C -0.459 175.866 176.519 -0.324 0.000 1.160 95 W CA -0.353 56.855 57.345 -0.228 0.000 1.218 95 W CB 1.237 30.588 29.460 -0.183 0.000 1.205 95 W HN 0.440 nan 8.180 nan 0.000 0.559 96 V N 0.175 119.908 119.914 -0.303 0.000 2.540 96 V HA 0.484 4.605 4.120 0.002 0.000 0.302 96 V C -0.542 175.364 176.094 -0.313 0.000 1.035 96 V CA -1.411 60.549 62.300 -0.567 0.000 0.873 96 V CB 1.544 32.522 31.823 -1.408 0.000 0.992 96 V HN 0.620 nan 8.190 nan 0.000 0.428 97 E N 3.898 124.056 120.200 -0.069 0.000 2.200 97 E HA 0.325 4.676 4.350 0.002 0.000 0.283 97 E C -0.513 176.290 176.600 0.338 0.000 1.015 97 E CA -0.720 55.773 56.400 0.154 0.000 0.819 97 E CB 0.874 30.660 29.700 0.143 0.000 1.081 97 E HN 0.820 nan 8.360 nan 0.000 0.397 98 N N 2.557 121.447 118.700 0.317 0.000 2.530 98 N HA 0.159 4.901 4.740 0.002 0.000 0.273 98 N C -0.196 175.435 175.510 0.201 0.000 1.173 98 N CA 0.208 53.420 53.050 0.269 0.000 0.967 98 N CB 1.536 40.181 38.487 0.263 0.000 1.109 98 N HN 0.657 nan 8.380 nan 0.000 0.453 99 T N -2.878 111.767 114.554 0.152 0.000 2.669 99 T HA 0.335 4.686 4.350 0.002 0.000 0.283 99 T C 0.238 174.995 174.700 0.094 0.000 1.019 99 T CA -0.648 61.519 62.100 0.112 0.000 1.039 99 T CB 0.975 69.900 68.868 0.094 0.000 1.374 99 T HN 0.137 nan 8.240 nan 0.000 0.523 100 D N 0.161 120.599 120.400 0.064 0.000 2.317 100 D HA 0.064 4.705 4.640 0.002 0.000 0.211 100 D C 1.301 177.625 176.300 0.040 0.000 0.966 100 D CA 0.891 54.921 54.000 0.049 0.000 0.876 100 D CB 0.169 40.987 40.800 0.029 0.000 0.927 100 D HN 0.595 nan 8.370 nan 0.000 0.519 101 E N -0.477 119.746 120.200 0.039 0.000 2.415 101 E HA 0.124 4.475 4.350 0.002 0.000 0.197 101 E C 0.026 176.636 176.600 0.017 0.000 1.007 101 E CA 0.112 56.526 56.400 0.025 0.000 0.890 101 E CB 1.151 30.866 29.700 0.024 0.000 0.891 101 E HN -0.059 nan 8.360 nan 0.000 0.496 102 V N 0.184 120.110 119.914 0.021 0.000 2.888 102 V HA 0.385 4.507 4.120 0.002 0.000 0.309 102 V C -1.403 174.673 176.094 -0.029 0.000 1.114 102 V CA -1.104 61.173 62.300 -0.039 0.000 0.940 102 V CB 2.028 33.785 31.823 -0.110 0.000 1.021 102 V HN 0.103 nan 8.190 nan 0.000 0.426 103 H N 2.673 121.648 119.070 -0.159 0.000 2.600 103 H HA 0.639 5.196 4.556 0.002 0.000 0.357 103 H C -0.956 174.297 175.328 -0.124 0.000 1.106 103 H CA -0.412 55.598 56.048 -0.063 0.000 1.193 103 H CB 1.284 31.075 29.762 0.049 0.000 1.594 103 H HN 0.741 nan 8.280 nan 0.000 0.526 104 H N 3.199 122.034 119.070 -0.391 0.000 2.499 104 H HA 0.546 5.104 4.556 0.002 0.000 0.340 104 H C -0.876 174.362 175.328 -0.151 0.000 1.148 104 H CA -0.792 55.205 56.048 -0.085 0.000 1.215 104 H CB 2.232 31.968 29.762 -0.044 0.000 1.529 104 H HN 0.368 nan 8.280 nan 0.000 0.510 105 V N 3.356 123.433 119.914 0.272 0.000 2.733 105 V HA 0.310 4.431 4.120 0.002 0.000 0.306 105 V C -1.090 175.216 176.094 0.352 0.000 1.084 105 V CA -0.587 61.880 62.300 0.278 0.000 0.905 105 V CB 2.066 34.078 31.823 0.315 0.000 1.010 105 V HN 0.484 nan 8.190 nan 0.000 0.424 106 V N 6.441 126.568 119.914 0.356 0.000 2.630 106 V HA 0.850 4.971 4.120 0.002 0.000 0.305 106 V C -0.163 176.249 176.094 0.530 0.000 1.046 106 V CA -0.343 62.199 62.300 0.403 0.000 0.934 106 V CB 1.709 33.717 31.823 0.307 0.000 1.003 106 V HN 0.867 nan 8.190 nan 0.000 0.451 107 V N 3.421 123.570 119.914 0.392 0.000 3.242 107 V HA 0.574 4.695 4.120 0.002 0.000 0.298 107 V C -1.558 174.606 176.094 0.117 0.000 1.352 107 V CA -0.453 61.964 62.300 0.194 0.000 1.052 107 V CB 2.346 34.145 31.823 -0.040 0.000 1.101 107 V HN 1.038 nan 8.190 nan 0.000 0.446 108 C N 3.873 123.133 119.300 -0.067 0.000 3.002 108 C HA 0.471 4.932 4.460 0.002 0.000 0.248 108 C C 1.761 176.708 174.990 -0.070 0.000 1.153 108 C CA 0.331 59.346 59.018 -0.006 0.000 1.502 108 C CB -0.529 27.235 27.740 0.040 0.000 1.805 108 C HN 1.165 nan 8.230 nan 0.000 0.450 109 T N 0.823 115.345 114.554 -0.053 0.000 2.803 109 T HA -0.130 4.222 4.350 0.002 0.000 0.269 109 T C 1.479 176.156 174.700 -0.037 0.000 1.052 109 T CA 1.320 63.382 62.100 -0.063 0.000 1.136 109 T CB -0.215 68.620 68.868 -0.055 0.000 0.864 109 T HN 0.676 nan 8.240 nan 0.000 0.467 110 L N 0.460 121.672 121.223 -0.018 0.000 2.552 110 L HA 0.195 4.537 4.340 0.002 0.000 0.227 110 L C 1.679 178.544 176.870 -0.007 0.000 1.146 110 L CA 0.126 54.960 54.840 -0.010 0.000 0.858 110 L CB -0.527 41.531 42.059 -0.002 0.000 0.969 110 L HN 0.685 nan 8.230 nan 0.000 0.451 111 C N -4.273 115.021 119.300 -0.010 0.000 3.521 111 C HA 0.233 4.695 4.460 0.002 0.000 0.110 111 C C 0.915 175.907 174.990 0.003 0.000 2.840 111 C CA 0.161 59.180 59.018 0.001 0.000 0.831 111 C CB 0.736 28.481 27.740 0.009 0.000 1.914 111 C HN 0.205 nan 8.230 nan 0.000 0.592 112 S N -0.827 114.896 115.700 0.038 0.000 2.833 112 S HA 0.209 4.681 4.470 0.002 0.000 0.214 112 S C -0.393 174.342 174.600 0.224 0.000 0.767 112 S CA 0.032 58.294 58.200 0.103 0.000 1.230 112 S CB -1.246 62.026 63.200 0.119 0.000 1.344 112 S HN 0.897 nan 8.310 nan 0.000 0.541 113 C N 3.377 122.759 119.300 0.136 0.000 2.642 113 C HA 0.642 5.103 4.460 0.002 0.000 0.420 113 C C 0.867 175.953 174.990 0.161 0.000 1.349 113 C CA 0.371 59.429 59.018 0.065 0.000 1.821 113 C CB -0.729 26.993 27.740 -0.030 0.000 2.637 113 C HN 0.713 nan 8.230 nan 0.000 0.605 114 T N 3.087 117.633 114.554 -0.013 0.000 2.889 114 T HA 0.392 4.743 4.350 0.002 0.000 0.315 114 T C -2.995 171.602 174.700 -0.171 0.000 1.291 114 T CA -0.881 61.184 62.100 -0.057 0.000 1.028 114 T CB 1.860 70.677 68.868 -0.086 0.000 1.235 114 T HN 0.437 nan 8.240 nan 0.000 0.491 115 P HA 0.094 nan 4.420 nan 0.000 0.260 115 P C 0.411 177.745 177.300 0.058 0.000 1.651 115 P CA -0.363 62.661 63.100 -0.127 0.000 1.139 115 P CB 0.018 31.615 31.700 -0.172 0.000 1.756 116 W N 3.571 124.847 121.300 -0.041 0.000 2.308 116 W HA -0.110 4.552 4.660 0.003 0.000 0.301 116 W C -0.915 175.638 176.519 0.056 0.000 1.220 116 W CA 1.162 58.526 57.345 0.032 0.000 1.240 116 W CB -2.857 26.671 29.460 0.113 0.000 1.142 116 W HN 0.444 nan 8.180 nan 0.000 0.521 117 P HA -0.164 nan 4.420 nan 0.000 0.219 117 P C 1.622 178.961 177.300 0.065 0.000 1.146 117 P CA 2.599 65.780 63.100 0.135 0.000 0.808 117 P CB -0.162 31.597 31.700 0.097 0.000 0.779 118 V N -6.247 113.705 119.914 0.064 0.000 3.572 118 V HA 0.209 4.331 4.120 0.002 0.000 0.260 118 V C 1.556 177.650 176.094 -0.001 0.000 1.324 118 V CA 0.516 62.839 62.300 0.038 0.000 1.068 118 V CB -0.670 31.224 31.823 0.119 0.000 0.837 118 V HN -0.021 nan 8.190 nan 0.000 0.450 119 L N 1.024 122.251 121.223 0.007 0.000 2.701 119 L HA 0.700 5.041 4.340 0.002 0.000 0.238 119 L C 1.342 178.221 176.870 0.016 0.000 1.106 119 L CA 0.544 55.371 54.840 -0.022 0.000 0.898 119 L CB 0.093 42.094 42.059 -0.097 0.000 1.188 119 L HN 0.593 nan 8.230 nan 0.000 0.508 120 G N 1.316 110.169 108.800 0.088 0.000 2.750 120 G HA2 -0.253 3.709 3.960 0.002 0.000 0.228 120 G HA3 -0.253 3.709 3.960 0.002 0.000 0.228 120 G C -0.370 174.516 174.900 -0.023 0.000 1.367 120 G CA -0.750 44.403 45.100 0.089 0.000 0.871 120 G HN 0.048 nan 8.290 nan 0.000 0.560 121 L N 2.256 123.355 121.223 -0.206 0.000 2.455 121 L HA 0.291 4.632 4.340 0.002 0.000 0.272 121 L C -0.970 175.794 176.870 -0.176 0.000 1.174 121 L CA -1.258 53.346 54.840 -0.393 0.000 0.869 121 L CB 0.274 42.035 42.059 -0.497 0.000 1.130 121 L HN 0.531 nan 8.230 nan 0.000 0.474 122 P HA 0.171 nan 4.420 nan 0.000 0.272 122 P C -2.542 174.642 177.300 -0.194 0.000 1.223 122 P CA -1.187 61.785 63.100 -0.213 0.000 0.784 122 P CB 0.004 31.578 31.700 -0.210 0.000 0.923 123 P HA 0.064 nan 4.420 nan 0.000 0.272 123 P C 0.770 177.913 177.300 -0.263 0.000 1.230 123 P CA -0.216 62.752 63.100 -0.219 0.000 0.788 123 P CB 0.678 32.271 31.700 -0.178 0.000 0.949 124 N N 1.072 119.727 118.700 -0.075 0.000 2.149 124 N HA -0.132 4.610 4.740 0.002 0.000 0.188 124 N C 1.806 177.338 175.510 0.037 0.000 1.019 124 N CA 1.401 54.450 53.050 -0.002 0.000 0.857 124 N CB -0.318 38.207 38.487 0.064 0.000 0.997 124 N HN 0.683 nan 8.380 nan 0.000 0.426 125 W N 0.296 121.667 121.300 0.120 0.000 2.374 125 W HA -0.120 4.541 4.660 0.001 0.000 0.288 125 W C 1.649 178.267 176.519 0.165 0.000 1.218 125 W CA -0.057 57.362 57.345 0.124 0.000 1.245 125 W CB -1.346 28.172 29.460 0.097 0.000 1.126 125 W HN -0.080 nan 8.180 nan 0.000 0.545 126 F N 2.785 122.249 119.950 -0.811 0.000 2.325 126 F HA -0.011 4.517 4.527 0.002 0.000 0.299 126 F C 2.191 177.928 175.800 -0.104 0.000 1.090 126 F CA 1.766 59.341 58.000 -0.708 0.000 1.392 126 F CB -0.160 38.190 39.000 -1.082 0.000 1.053 126 F HN -0.267 nan 8.300 nan 0.000 0.521 127 K N 0.024 120.420 120.400 -0.007 0.000 2.379 127 K HA 0.049 4.370 4.320 0.002 0.000 0.194 127 K C 0.284 176.903 176.600 0.032 0.000 1.031 127 K CA 0.131 56.429 56.287 0.018 0.000 1.037 127 K CB 0.104 32.646 32.500 0.070 0.000 0.824 127 K HN 0.314 nan 8.250 nan 0.000 0.516 128 E N 0.849 121.100 120.200 0.085 0.000 2.349 128 E HA 0.034 4.385 4.350 0.002 0.000 0.262 128 E C -2.043 174.623 176.600 0.111 0.000 1.088 128 E CA -1.990 54.474 56.400 0.107 0.000 0.899 128 E CB 0.658 30.447 29.700 0.148 0.000 1.044 128 E HN -0.179 nan 8.360 nan 0.000 0.420 129 P HA -0.208 nan 4.420 nan 0.000 0.216 129 P C 0.842 178.189 177.300 0.078 0.000 1.150 129 P CA 1.315 64.450 63.100 0.059 0.000 0.843 129 P CB 0.272 31.999 31.700 0.045 0.000 0.787 130 Q N -1.701 118.171 119.800 0.120 0.000 2.002 130 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 130 Q C 2.180 178.289 176.000 0.181 0.000 0.988 130 Q CA 1.721 57.604 55.803 0.133 0.000 0.843 130 Q CB -1.609 27.217 28.738 0.146 0.000 0.908 130 Q HN 0.334 nan 8.270 nan 0.000 0.420 131 Y N 0.967 121.361 120.300 0.157 0.000 2.163 131 Y HA -0.160 4.392 4.550 0.002 0.000 0.288 131 Y C 2.038 178.002 175.900 0.106 0.000 1.136 131 Y CA 1.581 59.806 58.100 0.209 0.000 1.147 131 Y CB -0.082 38.623 38.460 0.409 0.000 0.987 131 Y HN -0.058 nan 8.280 nan 0.000 0.509 132 R N 0.027 120.495 120.500 -0.053 0.000 2.091 132 R HA -0.172 4.169 4.340 0.002 0.000 0.238 132 R C 2.649 178.849 176.300 -0.168 0.000 1.136 132 R CA 1.919 57.901 56.100 -0.198 0.000 0.959 132 R CB -0.578 29.667 30.300 -0.091 0.000 0.856 132 R HN 0.539 nan 8.270 nan 0.000 0.437 133 S N 0.326 115.978 115.700 -0.081 0.000 2.371 133 S HA -0.147 4.325 4.470 0.002 0.000 0.224 133 S C 2.074 176.632 174.600 -0.071 0.000 1.029 133 S CA 0.846 59.011 58.200 -0.059 0.000 0.978 133 S CB -0.157 63.032 63.200 -0.019 0.000 0.833 133 S HN 0.267 nan 8.310 nan 0.000 0.466 134 R N 0.339 120.800 120.500 -0.066 0.000 2.093 134 R HA 0.143 4.484 4.340 0.002 0.000 0.224 134 R C 2.312 178.564 176.300 -0.080 0.000 1.101 134 R CA 0.919 56.991 56.100 -0.047 0.000 0.979 134 R CB -0.508 29.798 30.300 0.009 0.000 0.877 134 R HN 0.354 nan 8.270 nan 0.000 0.441 135 V N 1.237 121.036 119.914 -0.192 0.000 2.469 135 V HA -0.186 3.935 4.120 0.002 0.000 0.251 135 V C 2.077 178.105 176.094 -0.109 0.000 1.064 135 V CA 2.027 64.213 62.300 -0.190 0.000 1.066 135 V CB 0.119 31.640 31.823 -0.504 0.000 0.667 135 V HN 0.420 nan 8.190 nan 0.000 0.461 136 V N -1.774 118.070 119.914 -0.118 0.000 3.129 136 V HA 0.045 4.167 4.120 0.002 0.000 0.259 136 V C 2.289 178.348 176.094 -0.059 0.000 1.116 136 V CA 1.851 64.102 62.300 -0.081 0.000 1.127 136 V CB -0.760 31.014 31.823 -0.083 0.000 0.742 136 V HN 0.544 nan 8.190 nan 0.000 0.474 137 R N 0.792 121.261 120.500 -0.051 0.000 2.167 137 R HA 0.226 4.568 4.340 0.002 0.000 0.201 137 R C 0.734 177.020 176.300 -0.023 0.000 1.024 137 R CA 0.763 56.841 56.100 -0.036 0.000 1.053 137 R CB 0.427 30.708 30.300 -0.032 0.000 0.987 137 R HN 0.621 nan 8.270 nan 0.000 0.493 138 E N 0.695 120.886 120.200 -0.014 0.000 4.129 138 E HA 0.141 4.493 4.350 0.002 0.000 0.222 138 E C -2.260 174.351 176.600 0.019 0.000 1.179 138 E CA -1.450 54.950 56.400 0.000 0.000 1.334 138 E CB 1.841 31.545 29.700 0.006 0.000 1.202 138 E HN 0.261 nan 8.360 nan 0.000 0.428 139 P HA -0.237 nan 4.420 nan 0.000 0.215 139 P C 1.394 178.729 177.300 0.059 0.000 1.153 139 P CA 1.050 64.182 63.100 0.054 0.000 0.853 139 P CB 0.415 32.146 31.700 0.051 0.000 0.788 140 R N -0.106 120.404 120.500 0.017 0.000 2.073 140 R HA -0.166 4.176 4.340 0.002 0.000 0.234 140 R C 2.659 178.959 176.300 -0.000 0.000 1.134 140 R CA 1.859 57.948 56.100 -0.017 0.000 0.952 140 R CB -0.406 29.871 30.300 -0.039 0.000 0.850 140 R HN 0.115 nan 8.270 nan 0.000 0.433 141 Q N 0.473 120.282 119.800 0.015 0.000 2.050 141 Q HA -0.153 4.189 4.340 0.002 0.000 0.202 141 Q C 2.091 178.130 176.000 0.065 0.000 0.980 141 Q CA 1.493 57.312 55.803 0.025 0.000 0.840 141 Q CB -0.309 28.440 28.738 0.019 0.000 0.898 141 Q HN 0.349 nan 8.270 nan 0.000 0.424 142 L N -0.018 121.263 121.223 0.097 0.000 2.012 142 L HA -0.207 4.134 4.340 0.002 0.000 0.210 142 L C 1.888 178.918 176.870 0.267 0.000 1.073 142 L CA 1.299 56.241 54.840 0.171 0.000 0.748 142 L CB -0.156 42.025 42.059 0.203 0.000 0.891 142 L HN 0.281 nan 8.230 nan 0.000 0.431 143 L N -0.172 121.200 121.223 0.247 0.000 2.083 143 L HA -0.256 4.085 4.340 0.002 0.000 0.209 143 L C 2.694 179.724 176.870 0.267 0.000 1.083 143 L CA 1.683 56.713 54.840 0.316 0.000 0.752 143 L CB -0.568 41.585 42.059 0.158 0.000 0.899 143 L HN 0.355 nan 8.230 nan 0.000 0.433 144 K N 0.510 120.983 120.400 0.121 0.000 2.007 144 K HA -0.162 4.160 4.320 0.002 0.000 0.206 144 K C 1.941 178.589 176.600 0.080 0.000 1.047 144 K CA 1.323 57.657 56.287 0.080 0.000 0.937 144 K CB 0.074 32.584 32.500 0.016 0.000 0.718 144 K HN 0.257 nan 8.250 nan 0.000 0.438 145 E N 0.079 120.316 120.200 0.061 0.000 2.047 145 E HA -0.208 4.144 4.350 0.002 0.000 0.191 145 E C 1.941 178.526 176.600 -0.024 0.000 0.987 145 E CA 1.379 57.791 56.400 0.021 0.000 0.799 145 E CB 0.070 29.781 29.700 0.018 0.000 0.752 145 E HN 0.263 nan 8.360 nan 0.000 0.449 146 E N -0.229 119.953 120.200 -0.030 0.000 2.140 146 E HA -0.042 4.309 4.350 0.002 0.000 0.191 146 E C 0.825 177.100 176.600 -0.542 0.000 0.973 146 E CA 0.850 57.072 56.400 -0.297 0.000 0.829 146 E CB 0.125 29.603 29.700 -0.370 0.000 0.781 146 E HN 0.180 nan 8.360 nan 0.000 0.466 147 F N -0.903 119.042 119.950 -0.008 0.000 2.661 147 F HA 0.393 4.922 4.527 0.003 0.000 0.306 147 F C 1.373 177.207 175.800 0.057 0.000 1.094 147 F CA 0.187 58.185 58.000 -0.004 0.000 1.254 147 F CB 0.934 39.946 39.000 0.021 0.000 1.040 147 F HN 0.125 nan 8.300 nan 0.000 0.562 148 G N 1.260 110.166 108.800 0.177 0.000 2.258 148 G HA2 -0.354 3.608 3.960 0.002 0.000 0.274 148 G HA3 -0.354 3.608 3.960 0.002 0.000 0.274 148 G C -0.095 174.952 174.900 0.244 0.000 1.021 148 G CA 0.068 45.257 45.100 0.148 0.000 0.798 148 G HN 0.276 nan 8.290 nan 0.000 0.507 149 F N 1.395 121.397 119.950 0.087 0.000 2.332 149 F HA 0.565 5.093 4.527 0.002 0.000 0.368 149 F C 0.158 175.961 175.800 0.004 0.000 1.110 149 F CA -2.509 55.513 58.000 0.038 0.000 1.087 149 F CB 1.013 40.035 39.000 0.036 0.000 1.235 149 F HN 0.196 nan 8.300 nan 0.000 0.470 150 E N 5.706 125.831 120.200 -0.125 0.000 2.044 150 E HA 0.381 4.733 4.350 0.002 0.000 0.282 150 E C -1.347 174.982 176.600 -0.451 0.000 1.031 150 E CA -0.416 55.837 56.400 -0.245 0.000 0.824 150 E CB 0.864 30.512 29.700 -0.087 0.000 1.076 150 E HN 0.441 nan 8.360 nan 0.000 0.395 151 V N 7.367 126.964 119.914 -0.528 0.000 2.348 151 V HA 0.225 4.347 4.120 0.002 0.000 0.270 151 V C -2.053 173.901 176.094 -0.233 0.000 1.037 151 V CA -1.916 60.096 62.300 -0.480 0.000 0.872 151 V CB 0.775 32.283 31.823 -0.524 0.000 1.002 151 V HN 0.772 nan 8.190 nan 0.000 0.464 152 P HA 0.019 nan 4.420 nan 0.000 0.263 152 P C -1.944 175.309 177.300 -0.079 0.000 1.168 152 P CA -0.579 62.464 63.100 -0.095 0.000 0.759 152 P CB 0.085 31.745 31.700 -0.067 0.000 0.782 153 P HA -0.240 nan 4.420 nan 0.000 0.217 153 P C 1.299 178.576 177.300 -0.039 0.000 1.151 153 P CA 1.814 64.885 63.100 -0.048 0.000 0.849 153 P CB -0.229 31.449 31.700 -0.038 0.000 0.787 154 S N -1.883 113.796 115.700 -0.035 0.000 2.481 154 S HA -0.064 4.408 4.470 0.002 0.000 0.231 154 S C 0.982 175.567 174.600 -0.025 0.000 0.996 154 S CA 0.287 58.472 58.200 -0.026 0.000 0.942 154 S CB -0.677 62.511 63.200 -0.021 0.000 0.768 154 S HN 0.091 nan 8.310 nan 0.000 0.520 155 K N 2.355 122.735 120.400 -0.033 0.000 2.258 155 K HA 0.165 4.487 4.320 0.002 0.000 0.284 155 K C -0.164 176.421 176.600 -0.024 0.000 1.051 155 K CA -0.321 55.951 56.287 -0.025 0.000 0.923 155 K CB 0.613 33.093 32.500 -0.033 0.000 1.046 155 K HN 0.326 nan 8.250 nan 0.000 0.474 156 E N 4.597 124.787 120.200 -0.017 0.000 2.360 156 E HA 0.069 4.421 4.350 0.002 0.000 0.269 156 E C -0.820 175.772 176.600 -0.015 0.000 1.022 156 E CA -0.243 56.143 56.400 -0.023 0.000 0.887 156 E CB 0.624 30.308 29.700 -0.028 0.000 0.990 156 E HN 0.504 nan 8.360 nan 0.000 0.426 157 I N 5.024 125.588 120.570 -0.010 0.000 2.355 157 I HA 0.216 4.388 4.170 0.002 0.000 0.288 157 I C -0.240 175.871 176.117 -0.011 0.000 0.999 157 I CA -0.589 60.726 61.300 0.025 0.000 1.163 157 I CB 1.331 39.361 38.000 0.050 0.000 1.316 157 I HN 0.309 nan 8.210 nan 0.000 0.454 158 K N 5.970 126.364 120.400 -0.011 0.000 2.263 158 K HA 0.502 4.824 4.320 0.002 0.000 0.272 158 K C -0.924 175.691 176.600 0.025 0.000 1.033 158 K CA -0.601 55.659 56.287 -0.044 0.000 0.884 158 K CB 2.109 34.647 32.500 0.064 0.000 1.107 158 K HN 0.299 nan 8.250 nan 0.000 0.460 159 V N 3.519 123.360 119.914 -0.121 0.000 2.383 159 V HA 0.225 4.347 4.120 0.002 0.000 0.275 159 V C -0.838 175.128 176.094 -0.214 0.000 1.036 159 V CA -0.815 61.468 62.300 -0.029 0.000 0.889 159 V CB 0.282 32.084 31.823 -0.036 0.000 0.985 159 V HN 0.656 nan 8.190 nan 0.000 0.459 160 W N 2.911 124.164 121.300 -0.078 0.000 2.283 160 W HA 0.434 5.095 4.660 0.002 0.000 0.317 160 W C 0.097 176.595 176.519 -0.034 0.000 1.042 160 W CA -0.727 56.487 57.345 -0.218 0.000 1.348 160 W CB 0.699 29.878 29.460 -0.468 0.000 1.216 160 W HN 0.463 nan 8.180 nan 0.000 0.404 161 D N 2.524 122.986 120.400 0.103 0.000 2.411 161 D HA 0.096 4.738 4.640 0.002 0.000 0.225 161 D C 0.108 176.578 176.300 0.284 0.000 1.156 161 D CA -0.154 53.934 54.000 0.146 0.000 0.874 161 D CB 0.772 41.594 40.800 0.037 0.000 1.034 161 D HN 0.212 nan 8.370 nan 0.000 0.502 162 S N 1.925 117.844 115.700 0.364 0.000 3.065 162 S HA 0.100 4.571 4.470 0.002 0.000 0.311 162 S C 1.143 175.834 174.600 0.153 0.000 1.204 162 S CA -0.481 57.925 58.200 0.344 0.000 1.040 162 S CB 0.134 63.471 63.200 0.229 0.000 1.436 162 S HN 0.306 nan 8.310 nan 0.000 0.532 163 S N 1.921 117.706 115.700 0.141 0.000 2.558 163 S HA 0.133 4.605 4.470 0.002 0.000 0.217 163 S C 0.949 175.567 174.600 0.031 0.000 0.975 163 S CA 0.031 58.271 58.200 0.067 0.000 0.912 163 S CB -0.383 62.853 63.200 0.060 0.000 0.776 163 S HN 0.894 nan 8.310 nan 0.000 0.526 164 S N 0.720 116.432 115.700 0.021 0.000 2.795 164 S HA 0.516 4.988 4.470 0.002 0.000 0.308 164 S C 0.373 174.924 174.600 -0.081 0.000 1.098 164 S CA -0.677 57.509 58.200 -0.024 0.000 0.934 164 S CB 0.629 63.822 63.200 -0.012 0.000 1.300 164 S HN -0.033 nan 8.310 nan 0.000 0.566 165 E N -0.206 119.934 120.200 -0.100 0.000 2.481 165 E HA 0.165 4.516 4.350 0.002 0.000 0.195 165 E C 0.212 176.692 176.600 -0.201 0.000 1.047 165 E CA 0.024 56.340 56.400 -0.141 0.000 0.867 165 E CB -0.376 29.255 29.700 -0.116 0.000 0.858 165 E HN 0.554 nan 8.360 nan 0.000 0.513 166 M N 1.859 121.316 119.600 -0.239 0.000 2.238 166 M HA 0.033 4.514 4.480 0.002 0.000 0.350 166 M C -0.315 175.615 176.300 -0.616 0.000 1.321 166 M CA 0.271 55.334 55.300 -0.394 0.000 1.097 166 M CB 0.390 32.740 32.600 -0.417 0.000 1.713 166 M HN -0.337 nan 8.290 nan 0.000 0.455 167 R N 5.463 125.624 120.500 -0.564 0.000 2.295 167 R HA 0.405 4.747 4.340 0.002 0.000 0.324 167 R C -1.408 174.518 176.300 -0.622 0.000 0.968 167 R CA -0.245 55.542 56.100 -0.521 0.000 0.837 167 R CB 0.556 30.663 30.300 -0.322 0.000 1.133 167 R HN 0.672 nan 8.270 nan 0.000 0.450 168 F N 1.721 121.549 119.950 -0.203 0.000 2.408 168 F HA 0.411 4.939 4.527 0.002 0.000 0.344 168 F C 0.504 176.018 175.800 -0.478 0.000 1.112 168 F CA -0.919 56.864 58.000 -0.362 0.000 1.096 168 F CB 1.508 40.328 39.000 -0.300 0.000 1.129 168 F HN -0.009 nan 8.300 nan 0.000 0.486 169 V N 3.688 123.262 119.914 -0.567 0.000 2.638 169 V HA 0.381 4.502 4.120 0.002 0.000 0.306 169 V C -0.467 175.211 176.094 -0.693 0.000 1.052 169 V CA -0.999 60.795 62.300 -0.843 0.000 0.885 169 V CB 1.811 32.578 31.823 -1.759 0.000 0.999 169 V HN 0.474 nan 8.190 nan 0.000 0.424 170 V N 5.179 124.835 119.914 -0.429 0.000 2.461 170 V HA 0.308 4.429 4.120 0.002 0.000 0.275 170 V C -0.086 176.005 176.094 -0.005 0.000 1.047 170 V CA -0.335 61.843 62.300 -0.203 0.000 0.955 170 V CB 1.399 33.167 31.823 -0.092 0.000 0.988 170 V HN 0.668 nan 8.190 nan 0.000 0.471 171 L N 9.761 131.076 121.223 0.153 0.000 2.270 171 L HA 0.535 4.876 4.340 0.002 0.000 0.286 171 L C -2.017 175.011 176.870 0.262 0.000 1.059 171 L CA -1.870 53.143 54.840 0.289 0.000 0.839 171 L CB 0.855 43.093 42.059 0.299 0.000 1.221 171 L HN 0.408 nan 8.230 nan 0.000 0.431 172 P HA 0.033 nan 4.420 nan 0.000 0.272 172 P C -0.853 176.750 177.300 0.504 0.000 1.223 172 P CA -0.251 63.054 63.100 0.342 0.000 0.784 172 P CB 0.690 32.577 31.700 0.311 0.000 0.923 173 Q N 0.713 120.713 119.800 0.334 0.000 2.392 173 Q HA 0.098 4.440 4.340 0.002 0.000 0.262 173 Q C 0.636 176.625 176.000 -0.018 0.000 1.003 173 Q CA -0.051 55.862 55.803 0.183 0.000 0.888 173 Q CB 0.611 29.404 28.738 0.091 0.000 1.260 173 Q HN 0.354 nan 8.270 nan 0.000 0.435 174 R N 3.102 123.272 120.500 -0.551 0.000 2.370 174 R HA 0.168 4.510 4.340 0.002 0.000 0.309 174 R C -2.263 173.637 176.300 -0.667 0.000 1.059 174 R CA -1.330 53.971 56.100 -1.333 0.000 0.981 174 R CB 0.243 29.602 30.300 -1.569 0.000 0.972 174 R HN 0.309 nan 8.270 nan 0.000 0.437 175 P HA -0.012 nan 4.420 nan 0.000 0.266 175 P C -0.970 176.109 177.300 -0.367 0.000 1.195 175 P CA 0.068 62.970 63.100 -0.330 0.000 0.768 175 P CB 0.911 32.461 31.700 -0.250 0.000 0.838 176 A N 2.527 125.198 122.820 -0.249 0.000 2.406 176 A HA 0.475 4.797 4.320 0.002 0.000 0.243 176 A C 1.375 178.801 177.584 -0.264 0.000 1.082 176 A CA 0.405 52.306 52.037 -0.227 0.000 0.786 176 A CB -0.965 17.952 19.000 -0.137 0.000 1.029 176 A HN 0.896 nan 8.150 nan 0.000 0.495 177 G N -0.192 108.463 108.800 -0.243 0.000 2.147 177 G HA2 -0.160 3.801 3.960 0.002 0.000 0.244 177 G HA3 -0.160 3.801 3.960 0.002 0.000 0.244 177 G C 0.474 175.096 174.900 -0.463 0.000 1.005 177 G CA 1.303 46.266 45.100 -0.227 0.000 0.713 177 G HN 2.141 nan 8.290 nan 0.000 0.515 178 T N -2.498 111.647 114.554 -0.681 0.000 3.200 178 T HA 0.359 4.710 4.350 0.002 0.000 0.284 178 T C 0.094 174.390 174.700 -0.674 0.000 1.009 178 T CA 0.136 61.419 62.100 -1.361 0.000 0.907 178 T CB 0.735 68.777 68.868 -1.375 0.000 1.120 178 T HN 0.182 nan 8.240 nan 0.000 0.534 179 D N 2.326 122.563 120.400 -0.272 0.000 2.533 179 D HA 0.319 4.960 4.640 0.002 0.000 0.236 179 D C 1.577 177.944 176.300 0.113 0.000 1.137 179 D CA 1.821 55.782 54.000 -0.065 0.000 0.867 179 D CB 0.599 41.380 40.800 -0.030 0.000 1.170 179 D HN 0.564 nan 8.370 nan 0.000 0.474 180 G N 1.864 110.735 108.800 0.118 0.000 2.168 180 G HA2 -0.286 3.675 3.960 0.002 0.000 0.263 180 G HA3 -0.286 3.675 3.960 0.002 0.000 0.263 180 G C 0.034 175.108 174.900 0.290 0.000 0.977 180 G CA -0.058 45.146 45.100 0.174 0.000 0.659 180 G HN 0.426 nan 8.290 nan 0.000 0.533 181 W N 1.970 123.284 121.300 0.022 0.000 2.137 181 W HA 0.535 5.197 4.660 0.002 0.000 0.344 181 W C 1.371 177.918 176.519 0.047 0.000 1.286 181 W CA -0.204 57.162 57.345 0.035 0.000 1.240 181 W CB 0.441 29.928 29.460 0.046 0.000 1.141 181 W HN 0.544 nan 8.180 nan 0.000 0.579 182 S N 0.687 116.511 115.700 0.206 0.000 2.614 182 S HA 0.136 4.608 4.470 0.002 0.000 0.265 182 S C 0.860 175.562 174.600 0.171 0.000 1.303 182 S CA -0.417 57.861 58.200 0.130 0.000 1.000 182 S CB 1.144 64.370 63.200 0.043 0.000 0.935 182 S HN 0.596 nan 8.310 nan 0.000 0.551 183 E N 0.505 120.777 120.200 0.119 0.000 2.118 183 E HA -0.210 4.142 4.350 0.002 0.000 0.195 183 E C 1.912 178.577 176.600 0.107 0.000 0.992 183 E CA 1.409 57.877 56.400 0.113 0.000 0.804 183 E CB -0.095 29.632 29.700 0.044 0.000 0.741 183 E HN 0.884 nan 8.360 nan 0.000 0.458 184 E N 0.853 121.097 120.200 0.072 0.000 2.072 184 E HA -0.214 4.137 4.350 0.002 0.000 0.191 184 E C 1.747 178.395 176.600 0.081 0.000 0.985 184 E CA 1.011 57.444 56.400 0.055 0.000 0.801 184 E CB 0.155 29.866 29.700 0.018 0.000 0.750 184 E HN 0.255 nan 8.360 nan 0.000 0.452 185 E N 0.361 120.611 120.200 0.083 0.000 2.072 185 E HA -0.156 4.195 4.350 0.002 0.000 0.191 185 E C 2.269 179.081 176.600 0.354 0.000 0.985 185 E CA 0.859 57.306 56.400 0.079 0.000 0.801 185 E CB -0.013 29.598 29.700 -0.147 0.000 0.750 185 E HN 0.300 nan 8.360 nan 0.000 0.452 186 L N 0.609 122.105 121.223 0.455 0.000 2.083 186 L HA -0.164 4.177 4.340 0.002 0.000 0.209 186 L C 2.549 179.653 176.870 0.390 0.000 1.083 186 L CA 0.826 55.991 54.840 0.542 0.000 0.752 186 L CB -0.435 41.947 42.059 0.537 0.000 0.899 186 L HN 0.158 nan 8.230 nan 0.000 0.433 187 A N 0.163 123.119 122.820 0.227 0.000 2.024 187 A HA -0.238 4.083 4.320 0.002 0.000 0.220 187 A C 2.373 180.042 177.584 0.141 0.000 1.164 187 A CA 2.152 54.263 52.037 0.124 0.000 0.643 187 A CB -0.977 18.068 19.000 0.075 0.000 0.806 187 A HN 0.551 nan 8.150 nan 0.000 0.451 188 T N -1.867 112.794 114.554 0.177 0.000 2.977 188 T HA -0.002 4.349 4.350 0.002 0.000 0.271 188 T C 1.462 176.271 174.700 0.182 0.000 1.105 188 T CA 1.414 63.608 62.100 0.157 0.000 1.116 188 T CB -0.450 68.510 68.868 0.154 0.000 0.878 188 T HN 0.381 nan 8.240 nan 0.000 0.509 189 L N 0.562 121.931 121.223 0.242 0.000 2.477 189 L HA 0.311 4.652 4.340 0.002 0.000 0.220 189 L C 0.403 177.399 176.870 0.211 0.000 1.106 189 L CA -0.228 54.757 54.840 0.242 0.000 0.851 189 L CB 0.088 42.333 42.059 0.309 0.000 0.994 189 L HN 0.131 nan 8.230 nan 0.000 0.462 190 V N 1.033 121.038 119.914 0.153 0.000 2.432 190 V HA 0.235 4.357 4.120 0.002 0.000 0.271 190 V C 0.511 176.641 176.094 0.062 0.000 1.046 190 V CA -0.262 62.078 62.300 0.066 0.000 0.945 190 V CB 0.922 32.700 31.823 -0.074 0.000 0.992 190 V HN 0.340 nan 8.190 nan 0.000 0.471 191 T N 1.736 116.326 114.554 0.060 0.000 2.930 191 T HA 0.449 4.800 4.350 0.002 0.000 0.290 191 T C 0.870 175.593 174.700 0.039 0.000 1.052 191 T CA -0.769 61.365 62.100 0.056 0.000 1.017 191 T CB 1.971 70.877 68.868 0.063 0.000 1.137 191 T HN 0.499 nan 8.240 nan 0.000 0.511 192 R N 0.281 120.806 120.500 0.041 0.000 2.091 192 R HA -0.140 4.202 4.340 0.002 0.000 0.238 192 R C 1.712 178.023 176.300 0.018 0.000 1.136 192 R CA 1.908 58.016 56.100 0.014 0.000 0.959 192 R CB -0.367 29.945 30.300 0.020 0.000 0.856 192 R HN 0.749 nan 8.270 nan 0.000 0.437 193 E N 0.277 120.519 120.200 0.070 0.000 2.110 193 E HA -0.163 4.189 4.350 0.002 0.000 0.193 193 E C 1.978 178.587 176.600 0.016 0.000 0.988 193 E CA 1.806 58.252 56.400 0.076 0.000 0.804 193 E CB -0.167 29.586 29.700 0.089 0.000 0.745 193 E HN 0.497 nan 8.360 nan 0.000 0.458 194 S N -0.269 115.441 115.700 0.017 0.000 2.447 194 S HA -0.108 4.363 4.470 0.002 0.000 0.233 194 S C 1.811 176.428 174.600 0.028 0.000 1.006 194 S CA 0.901 59.118 58.200 0.027 0.000 0.957 194 S CB -0.175 63.061 63.200 0.060 0.000 0.773 194 S HN 0.178 nan 8.310 nan 0.000 0.507 195 M N 0.114 119.708 119.600 -0.010 0.000 2.495 195 M HA 0.386 4.868 4.480 0.002 0.000 0.237 195 M C 1.197 177.428 176.300 -0.115 0.000 1.131 195 M CA 0.414 55.669 55.300 -0.076 0.000 1.032 195 M CB -0.044 32.490 32.600 -0.109 0.000 1.513 195 M HN 0.323 nan 8.290 nan 0.000 0.488 196 I N -1.040 119.504 120.570 -0.044 0.000 3.526 196 I HA 0.167 4.338 4.170 0.002 0.000 0.294 196 I C 1.505 177.680 176.117 0.097 0.000 1.229 196 I CA 0.593 61.898 61.300 0.010 0.000 1.408 196 I CB 0.388 38.412 38.000 0.040 0.000 1.127 196 I HN 0.471 nan 8.210 nan 0.000 0.439 197 G N 1.159 110.005 108.800 0.077 0.000 2.176 197 G HA2 -0.253 3.708 3.960 0.002 0.000 0.232 197 G HA3 -0.253 3.708 3.960 0.002 0.000 0.232 197 G C 0.946 176.006 174.900 0.267 0.000 0.986 197 G CA 0.379 45.567 45.100 0.146 0.000 0.643 197 G HN 0.268 nan 8.290 nan 0.000 0.522 198 V N -2.466 117.455 119.914 0.012 0.000 3.306 198 V HA 0.504 4.625 4.120 0.002 0.000 0.264 198 V C 0.581 176.484 176.094 -0.319 0.000 1.149 198 V CA 1.498 63.594 62.300 -0.339 0.000 1.143 198 V CB -0.112 30.956 31.823 -1.258 0.000 0.767 198 V HN 0.466 nan 8.190 nan 0.000 0.476 199 E N 0.593 120.646 120.200 -0.246 0.000 2.392 199 E HA 0.477 4.829 4.350 0.002 0.000 0.279 199 E C -2.985 173.344 176.600 -0.452 0.000 0.964 199 E CA -1.941 54.175 56.400 -0.474 0.000 0.777 199 E CB 3.007 32.582 29.700 -0.210 0.000 1.249 199 E HN 0.126 nan 8.360 nan 0.000 0.449 200 P HA 0.255 nan 4.420 nan 0.000 0.281 200 P C -0.886 176.366 177.300 -0.079 0.000 1.281 200 P CA -0.397 62.539 63.100 -0.273 0.000 0.811 200 P CB 0.685 32.193 31.700 -0.320 0.000 1.154 201 A N 0.894 123.754 122.820 0.067 0.000 2.448 201 A HA 0.110 4.431 4.320 0.002 0.000 0.239 201 A C 0.406 178.034 177.584 0.074 0.000 1.080 201 A CA -0.142 51.980 52.037 0.143 0.000 0.779 201 A CB -0.521 18.689 19.000 0.349 0.000 1.026 201 A HN 0.425 nan 8.150 nan 0.000 0.499 202 K N 0.709 121.166 120.400 0.095 0.000 2.451 202 K HA 0.287 4.609 4.320 0.002 0.000 0.280 202 K C 0.523 177.150 176.600 0.045 0.000 1.020 202 K CA 0.354 56.681 56.287 0.067 0.000 1.008 202 K CB 0.486 33.042 32.500 0.094 0.000 0.917 202 K HN 0.748 nan 8.250 nan 0.000 0.478 203 A N 2.622 125.456 122.820 0.023 0.000 2.296 203 A HA 0.478 4.799 4.320 0.002 0.000 0.264 203 A C 0.058 177.652 177.584 0.017 0.000 1.097 203 A CA -0.475 51.562 52.037 0.000 0.000 0.811 203 A CB 0.384 19.387 19.000 0.005 0.000 1.072 203 A HN 0.571 nan 8.150 nan 0.000 0.495 204 V N 0.000 119.908 119.914 -0.010 0.000 2.409 204 V HA 0.000 4.121 4.120 0.002 0.000 0.244 204 V CA 0.000 62.317 62.300 0.029 0.000 1.235 204 V CB 0.000 31.870 31.823 0.079 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556