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 3g6a_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGFTFN SYWINWVRQA PGKGLEWVSG DATA SEQUENCE IAYDSSNTLY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARGL DATA SEQUENCE GAFHWDMQPD YWGQGTLVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKKV EP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.961 176.000 -0.065 0.000 1.003 1 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 V N 3.356 123.145 119.914 -0.207 0.000 2.485 2 V HA 0.142 4.262 4.120 0.000 0.000 0.287 2 V C 0.050 176.082 176.094 -0.103 0.000 1.022 2 V CA 0.388 62.532 62.300 -0.260 0.000 1.067 2 V CB 0.687 31.901 31.823 -1.016 0.000 0.967 2 V HN 0.629 nan 8.190 nan 0.000 0.479 3 Q N 5.340 125.169 119.800 0.048 0.000 2.340 3 Q HA 0.637 4.977 4.340 0.000 0.000 0.268 3 Q C -1.164 174.904 176.000 0.114 0.000 1.031 3 Q CA -0.544 55.295 55.803 0.061 0.000 0.804 3 Q CB 2.958 31.715 28.738 0.031 0.000 1.286 3 Q HN 0.618 nan 8.270 nan 0.000 0.448 4 L N 1.999 123.280 121.223 0.098 0.000 2.406 4 L HA 0.594 4.934 4.340 0.000 0.000 0.272 4 L C -0.789 176.124 176.870 0.071 0.000 0.980 4 L CA -0.924 53.968 54.840 0.087 0.000 0.831 4 L CB 2.131 44.243 42.059 0.088 0.000 1.253 4 L HN 0.220 nan 8.230 nan 0.000 0.406 5 V N 2.795 122.733 119.914 0.040 0.000 2.409 5 V HA 0.324 4.444 4.120 0.000 0.000 0.290 5 V C -0.264 175.870 176.094 0.067 0.000 1.017 5 V CA -0.762 61.571 62.300 0.055 0.000 0.841 5 V CB 1.547 33.389 31.823 0.030 0.000 1.003 5 V HN 0.699 nan 8.190 nan 0.000 0.426 6 E N 3.687 123.956 120.200 0.115 0.000 2.277 6 E HA 0.735 5.085 4.350 0.000 0.000 0.274 6 E C -0.184 176.498 176.600 0.137 0.000 1.022 6 E CA -0.528 55.978 56.400 0.176 0.000 0.853 6 E CB 2.001 31.899 29.700 0.329 0.000 1.086 6 E HN 0.654 nan 8.360 nan 0.000 0.397 7 S N -0.767 115.015 115.700 0.137 0.000 2.671 7 S HA 0.708 5.178 4.470 0.000 0.000 0.277 7 S C 0.603 175.235 174.600 0.053 0.000 1.165 7 S CA -0.236 58.011 58.200 0.079 0.000 0.822 7 S CB 1.377 64.610 63.200 0.056 0.000 1.150 7 S HN 1.238 nan 8.310 nan 0.000 0.479 8 G N -0.432 108.376 108.800 0.013 0.000 2.195 8 G HA2 0.020 3.980 3.960 0.000 0.000 0.224 8 G HA3 0.020 3.980 3.960 0.000 0.000 0.224 8 G C 0.747 175.605 174.900 -0.071 0.000 0.990 8 G CA 0.151 45.233 45.100 -0.030 0.000 0.639 8 G HN 1.564 nan 8.290 nan 0.000 0.514 9 G N -0.225 108.543 108.800 -0.053 0.000 2.699 9 G HA2 0.697 4.657 3.960 0.000 0.000 0.246 9 G HA3 0.697 4.657 3.960 0.000 0.000 0.246 9 G C 0.656 175.532 174.900 -0.039 0.000 1.219 9 G CA 1.089 46.151 45.100 -0.063 0.000 0.866 9 G HN 1.780 nan 8.290 nan 0.000 0.572 10 G N -1.230 107.553 108.800 -0.028 0.000 2.327 10 G HA2 0.486 4.446 3.960 0.000 0.000 0.291 10 G HA3 0.486 4.446 3.960 0.000 0.000 0.291 10 G C -1.598 173.314 174.900 0.020 0.000 1.290 10 G CA -0.341 44.756 45.100 -0.004 0.000 0.857 10 G HN 1.297 nan 8.290 nan 0.000 0.520 11 L N 0.218 121.469 121.223 0.046 0.000 2.325 11 L HA 0.917 5.257 4.340 0.000 0.000 0.279 11 L C -0.012 176.903 176.870 0.075 0.000 1.054 11 L CA -0.631 54.269 54.840 0.101 0.000 0.804 11 L CB 1.597 43.760 42.059 0.174 0.000 1.200 11 L HN 1.320 nan 8.230 nan 0.000 0.436 12 V N 4.132 124.092 119.914 0.077 0.000 3.188 12 V HA 0.509 4.630 4.120 0.000 0.000 0.305 12 V C -1.113 175.004 176.094 0.039 0.000 1.232 12 V CA -0.576 61.747 62.300 0.039 0.000 1.043 12 V CB 2.505 34.324 31.823 -0.007 0.000 1.068 12 V HN 0.936 nan 8.190 nan 0.000 0.439 13 Q N 2.577 122.385 119.800 0.013 0.000 2.205 13 Q HA 0.486 4.826 4.340 0.000 0.000 0.249 13 Q C -2.573 173.423 176.000 -0.008 0.000 0.948 13 Q CA -1.936 53.862 55.803 -0.008 0.000 0.895 13 Q CB 1.599 30.327 28.738 -0.018 0.000 1.249 13 Q HN 0.546 nan 8.270 nan 0.000 0.458 14 P HA -0.050 nan 4.420 nan 0.000 0.264 14 P C 0.375 177.672 177.300 -0.005 0.000 1.193 14 P CA 1.105 64.202 63.100 -0.005 0.000 0.763 14 P CB 0.309 32.000 31.700 -0.016 0.000 0.810 15 G N 1.790 110.592 108.800 0.004 0.000 2.195 15 G HA2 -0.159 3.801 3.960 0.000 0.000 0.246 15 G HA3 -0.159 3.801 3.960 0.000 0.000 0.246 15 G C 0.634 175.532 174.900 -0.004 0.000 0.984 15 G CA -0.167 44.934 45.100 0.000 0.000 0.633 15 G HN 0.879 nan 8.290 nan 0.000 0.525 16 G N -0.393 108.404 108.800 -0.006 0.000 2.621 16 G HA2 0.569 4.529 3.960 0.000 0.000 0.271 16 G HA3 0.569 4.529 3.960 0.000 0.000 0.271 16 G C -0.034 174.847 174.900 -0.031 0.000 1.236 16 G CA 0.749 45.838 45.100 -0.018 0.000 0.958 16 G HN 0.861 nan 8.290 nan 0.000 0.512 17 S N -1.402 114.267 115.700 -0.053 0.000 2.568 17 S HA 0.718 5.188 4.470 0.000 0.000 0.293 17 S C -1.217 173.310 174.600 -0.122 0.000 1.089 17 S CA -0.350 57.797 58.200 -0.089 0.000 0.945 17 S CB 1.716 64.868 63.200 -0.079 0.000 1.077 17 S HN 0.480 nan 8.310 nan 0.000 0.485 18 L N 1.937 123.047 121.223 -0.189 0.000 2.506 18 L HA 0.592 4.932 4.340 0.000 0.000 0.257 18 L C -0.960 175.750 176.870 -0.265 0.000 0.964 18 L CA -0.300 54.414 54.840 -0.210 0.000 0.836 18 L CB 2.101 44.012 42.059 -0.246 0.000 1.384 18 L HN 0.681 nan 8.230 nan 0.000 0.410 19 R N 3.725 124.098 120.500 -0.210 0.000 2.409 19 R HA 0.734 5.074 4.340 0.000 0.000 0.313 19 R C -1.615 174.580 176.300 -0.175 0.000 0.953 19 R CA -0.542 55.439 56.100 -0.197 0.000 0.849 19 R CB 0.907 31.133 30.300 -0.124 0.000 1.171 19 R HN 0.659 nan 8.270 nan 0.000 0.458 20 L N 1.937 123.000 121.223 -0.268 0.000 2.360 20 L HA 0.528 4.868 4.340 0.000 0.000 0.271 20 L C 0.143 177.053 176.870 0.068 0.000 1.057 20 L CA -0.728 53.982 54.840 -0.216 0.000 0.803 20 L CB 1.828 43.505 42.059 -0.636 0.000 1.207 20 L HN 0.562 nan 8.230 nan 0.000 0.445 21 S N 0.315 116.141 115.700 0.210 0.000 2.549 21 S HA 0.529 4.999 4.470 0.000 0.000 0.280 21 S C -1.415 173.347 174.600 0.270 0.000 1.109 21 S CA -0.508 57.833 58.200 0.235 0.000 0.905 21 S CB 1.752 65.055 63.200 0.171 0.000 1.081 21 S HN 0.717 nan 8.310 nan 0.000 0.477 22 c N 4.062 122.721 118.600 0.098 0.000 2.397 22 c HA 0.869 5.440 4.570 0.000 0.000 0.325 22 c C -0.007 173.998 174.090 -0.142 0.000 1.201 22 c CA -0.414 55.907 56.329 -0.012 0.000 1.377 22 c CB -0.392 42.009 42.510 -0.182 0.000 2.038 22 c HN 0.965 nan 8.230 nan 0.000 0.457 23 A N 4.752 127.504 122.820 -0.114 0.000 2.260 23 A HA 0.800 5.120 4.320 0.000 0.000 0.308 23 A C 0.169 177.651 177.584 -0.170 0.000 1.254 23 A CA 0.079 52.005 52.037 -0.185 0.000 0.874 23 A CB 0.535 19.459 19.000 -0.126 0.000 1.153 23 A HN 1.799 nan 8.150 nan 0.000 0.527 24 A N 2.227 124.868 122.820 -0.298 0.000 2.324 24 A HA 0.834 5.154 4.320 0.000 0.000 0.330 24 A C 0.136 177.541 177.584 -0.297 0.000 1.165 24 A CA -0.416 51.501 52.037 -0.201 0.000 0.813 24 A CB 1.210 20.130 19.000 -0.134 0.000 1.197 24 A HN 0.955 nan 8.150 nan 0.000 0.484 25 S N -0.842 114.756 115.700 -0.170 0.000 2.588 25 S HA 0.686 5.157 4.470 0.000 0.000 0.275 25 S C 0.514 175.070 174.600 -0.073 0.000 1.130 25 S CA 0.507 58.601 58.200 -0.177 0.000 0.855 25 S CB 1.664 64.809 63.200 -0.092 0.000 1.116 25 S HN 2.464 nan 8.310 nan 0.000 0.472 26 G N 1.130 109.884 108.800 -0.077 0.000 2.175 26 G HA2 -0.155 3.805 3.960 0.000 0.000 0.244 26 G HA3 -0.155 3.805 3.960 0.000 0.000 0.244 26 G C -0.230 174.763 174.900 0.154 0.000 0.982 26 G CA 0.600 45.724 45.100 0.040 0.000 0.641 26 G HN 1.393 nan 8.290 nan 0.000 0.527 27 F N -1.674 118.244 119.950 -0.053 0.000 2.745 27 F HA 0.732 5.259 4.527 0.000 0.000 0.316 27 F C 0.058 175.907 175.800 0.081 0.000 1.155 27 F CA -0.876 57.114 58.000 -0.016 0.000 0.937 27 F CB 0.596 39.511 39.000 -0.142 0.000 1.361 27 F HN 0.390 nan 8.300 nan 0.000 0.472 28 T N -0.141 114.581 114.554 0.279 0.000 2.992 28 T HA 0.176 4.526 4.350 0.000 0.000 0.299 28 T C 0.581 175.463 174.700 0.303 0.000 1.027 28 T CA -0.281 61.936 62.100 0.195 0.000 1.001 28 T CB -0.528 68.458 68.868 0.197 0.000 1.005 28 T HN 0.630 nan 8.240 nan 0.000 0.599 29 F N 4.019 123.865 119.950 -0.173 0.000 2.120 29 F HA -0.179 4.348 4.527 0.000 0.000 0.300 29 F C 2.103 177.992 175.800 0.149 0.000 1.095 29 F CA 1.598 59.524 58.000 -0.123 0.000 1.249 29 F CB -0.534 38.285 39.000 -0.303 0.000 0.995 29 F HN 0.651 nan 8.300 nan 0.000 0.480 30 N N -0.588 118.224 118.700 0.187 0.000 2.242 30 N HA -0.222 4.518 4.740 0.000 0.000 0.191 30 N C 1.103 176.695 175.510 0.137 0.000 1.005 30 N CA 1.403 54.526 53.050 0.122 0.000 0.877 30 N CB -0.148 38.415 38.487 0.126 0.000 0.983 30 N HN 0.379 nan 8.380 nan 0.000 0.439 31 S N -1.726 114.067 115.700 0.156 0.000 2.554 31 S HA 0.168 4.638 4.470 0.000 0.000 0.226 31 S C -0.434 174.027 174.600 -0.232 0.000 0.980 31 S CA -0.442 57.748 58.200 -0.016 0.000 0.939 31 S CB 0.175 63.303 63.200 -0.120 0.000 0.832 31 S HN 0.184 nan 8.310 nan 0.000 0.486 32 Y N 0.778 121.080 120.300 0.002 0.000 2.462 32 Y HA 0.417 4.967 4.550 0.000 0.000 0.346 32 Y C -0.267 175.599 175.900 -0.057 0.000 0.976 32 Y CA -1.552 56.537 58.100 -0.018 0.000 1.044 32 Y CB 0.788 39.256 38.460 0.013 0.000 1.230 32 Y HN 0.323 nan 8.280 nan 0.000 0.455 33 W N 6.275 127.556 121.300 -0.031 0.000 2.210 33 W HA 0.307 4.967 4.660 -0.000 0.000 0.330 33 W C -1.582 174.894 176.519 -0.072 0.000 1.334 33 W CA 0.110 57.408 57.345 -0.079 0.000 1.227 33 W CB 0.444 29.844 29.460 -0.099 0.000 1.178 33 W HN 0.350 nan 8.180 nan 0.000 0.560 34 I N 6.327 126.687 120.570 -0.350 0.000 2.608 34 I HA 0.324 4.494 4.170 0.000 0.000 0.295 34 I C -0.278 175.723 176.117 -0.194 0.000 1.049 34 I CA -1.009 60.175 61.300 -0.193 0.000 1.063 34 I CB 1.671 39.510 38.000 -0.269 0.000 1.248 34 I HN 0.341 nan 8.210 nan 0.000 0.424 35 N N 3.265 121.935 118.700 -0.050 0.000 2.292 35 N HA 0.455 5.195 4.740 0.000 0.000 0.303 35 N C -1.590 173.808 175.510 -0.188 0.000 1.140 35 N CA -0.384 52.718 53.050 0.085 0.000 0.788 35 N CB 2.408 41.064 38.487 0.281 0.000 1.361 35 N HN 0.478 nan 8.380 nan 0.000 0.489 36 W N 0.527 121.841 121.300 0.024 0.000 2.520 36 W HA 0.605 5.265 4.660 0.000 0.000 0.323 36 W C -0.315 176.215 176.519 0.019 0.000 1.062 36 W CA -0.530 56.848 57.345 0.055 0.000 1.215 36 W CB 1.294 30.811 29.460 0.095 0.000 1.340 36 W HN -0.042 nan 8.180 nan 0.000 0.516 37 V N 3.592 123.739 119.914 0.388 0.000 2.888 37 V HA 0.572 4.692 4.120 0.000 0.000 0.309 37 V C -0.367 175.961 176.094 0.389 0.000 1.114 37 V CA -1.389 61.117 62.300 0.344 0.000 0.940 37 V CB 1.944 33.996 31.823 0.381 0.000 1.021 37 V HN 0.604 nan 8.190 nan 0.000 0.426 38 R N 2.845 123.445 120.500 0.167 0.000 2.854 38 R HA 0.841 5.181 4.340 0.000 0.000 0.271 38 R C -1.047 175.309 176.300 0.094 0.000 0.996 38 R CA -0.907 55.136 56.100 -0.096 0.000 0.961 38 R CB 2.381 32.216 30.300 -0.774 0.000 1.182 38 R HN 0.660 nan 8.270 nan 0.000 0.479 39 Q N 1.806 121.655 119.800 0.083 0.000 2.303 39 Q HA 0.461 4.801 4.340 0.000 0.000 0.267 39 Q C -1.183 174.855 176.000 0.064 0.000 1.011 39 Q CA -0.574 55.306 55.803 0.128 0.000 0.740 39 Q CB 2.120 31.007 28.738 0.249 0.000 1.250 39 Q HN 0.849 nan 8.270 nan 0.000 0.458 40 A N 4.985 127.839 122.820 0.056 0.000 2.483 40 A HA 0.368 4.688 4.320 0.000 0.000 0.238 40 A C -2.272 175.359 177.584 0.078 0.000 1.070 40 A CA -0.868 51.209 52.037 0.066 0.000 0.770 40 A CB -0.264 18.774 19.000 0.064 0.000 1.008 40 A HN 0.599 nan 8.150 nan 0.000 0.497 41 P HA 0.249 nan 4.420 nan 0.000 0.263 41 P C 0.903 178.250 177.300 0.078 0.000 1.195 41 P CA 1.785 64.938 63.100 0.088 0.000 0.762 41 P CB 0.539 32.301 31.700 0.102 0.000 0.799 42 G N 1.306 110.150 108.800 0.073 0.000 2.179 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 42 G C 0.179 175.113 174.900 0.055 0.000 1.010 42 G CA 0.300 45.437 45.100 0.062 0.000 0.736 42 G HN 0.686 nan 8.290 nan 0.000 0.513 43 K N -0.527 119.908 120.400 0.059 0.000 2.372 43 K HA 0.688 5.008 4.320 0.000 0.000 0.251 43 K C 0.952 177.586 176.600 0.057 0.000 1.055 43 K CA -0.100 56.220 56.287 0.055 0.000 0.879 43 K CB 1.162 33.696 32.500 0.057 0.000 1.384 43 K HN 0.324 nan 8.250 nan 0.000 0.465 44 G N 0.473 109.307 108.800 0.056 0.000 2.563 44 G HA2 0.386 4.346 3.960 0.000 0.000 0.283 44 G HA3 0.386 4.346 3.960 0.000 0.000 0.283 44 G C -0.409 174.542 174.900 0.086 0.000 1.309 44 G CA -0.774 44.359 45.100 0.056 0.000 1.022 44 G HN 0.423 nan 8.290 nan 0.000 0.501 45 L N -0.171 121.110 121.223 0.096 0.000 2.371 45 L HA 0.446 4.787 4.340 0.000 0.000 0.272 45 L C 0.367 177.353 176.870 0.194 0.000 1.124 45 L CA -0.106 54.834 54.840 0.167 0.000 0.816 45 L CB 1.134 43.301 42.059 0.180 0.000 1.129 45 L HN 0.514 nan 8.230 nan 0.000 0.448 46 E N 2.124 122.460 120.200 0.227 0.000 2.260 46 E HA 0.133 4.483 4.350 0.000 0.000 0.266 46 E C -1.679 175.094 176.600 0.289 0.000 0.887 46 E CA -0.759 55.777 56.400 0.227 0.000 0.777 46 E CB 1.413 31.199 29.700 0.144 0.000 1.205 46 E HN 0.499 nan 8.360 nan 0.000 0.414 47 W N 5.440 126.835 121.300 0.158 0.000 2.190 47 W HA 0.240 4.900 4.660 -0.000 0.000 0.330 47 W C -0.388 176.246 176.519 0.192 0.000 1.299 47 W CA 0.023 57.473 57.345 0.174 0.000 1.215 47 W CB 1.074 30.619 29.460 0.141 0.000 1.147 47 W HN 0.368 nan 8.180 nan 0.000 0.563 48 V N 3.330 122.896 119.914 -0.579 0.000 2.996 48 V HA 0.210 4.330 4.120 0.000 0.000 0.235 48 V C 0.196 175.774 176.094 -0.861 0.000 1.205 48 V CA 0.860 62.914 62.300 -0.410 0.000 1.225 48 V CB 0.353 32.213 31.823 0.062 0.000 0.995 48 V HN 0.573 nan 8.190 nan 0.000 0.484 49 S N -1.779 113.273 115.700 -1.081 0.000 2.567 49 S HA 0.712 5.182 4.470 0.000 0.000 0.270 49 S C -0.932 173.565 174.600 -0.171 0.000 1.152 49 S CA 0.139 57.917 58.200 -0.703 0.000 0.835 49 S CB 1.763 64.883 63.200 -0.132 0.000 1.115 49 S HN 0.658 nan 8.310 nan 0.000 0.459 50 G N 1.140 110.006 108.800 0.110 0.000 2.718 50 G HA2 0.705 4.666 3.960 0.000 0.000 0.295 50 G HA3 0.705 4.666 3.960 0.000 0.000 0.295 50 G C -2.007 172.604 174.900 -0.482 0.000 1.421 50 G CA -0.484 44.754 45.100 0.230 0.000 0.902 50 G HN 0.882 nan 8.290 nan 0.000 0.501 51 I N 0.822 120.666 120.570 -1.210 0.000 2.607 51 I HA 0.696 4.866 4.170 0.000 0.000 0.290 51 I C 0.392 175.589 176.117 -1.533 0.000 1.129 51 I CA -0.994 59.614 61.300 -1.154 0.000 1.042 51 I CB 1.907 39.602 38.000 -0.508 0.000 1.242 51 I HN 0.837 nan 8.210 nan 0.000 0.421 52 A N 5.344 127.506 122.820 -1.097 0.000 2.406 52 A HA 0.125 4.445 4.320 0.000 0.000 0.243 52 A C 0.610 177.995 177.584 -0.331 0.000 1.082 52 A CA 0.358 52.130 52.037 -0.442 0.000 0.786 52 A CB 0.006 18.937 19.000 -0.115 0.000 1.029 52 A HN 0.941 nan 8.150 nan 0.000 0.495 53 Y N 0.787 120.866 120.300 -0.368 0.000 2.132 53 Y HA -0.252 4.298 4.550 0.000 0.000 0.280 53 Y C 1.075 176.822 175.900 -0.255 0.000 1.193 53 Y CA 1.876 59.787 58.100 -0.316 0.000 1.157 53 Y CB -0.609 37.664 38.460 -0.313 0.000 0.966 53 Y HN 0.574 nan 8.280 nan 0.000 0.511 54 D N -1.150 118.624 120.400 -1.042 0.000 2.424 54 D HA 0.094 4.734 4.640 0.000 0.000 0.220 54 D C 0.440 176.485 176.300 -0.425 0.000 1.150 54 D CA 0.361 53.853 54.000 -0.847 0.000 0.831 54 D CB -0.536 39.561 40.800 -1.172 0.000 0.981 54 D HN 0.335 nan 8.370 nan 0.000 0.500 55 S N -0.931 114.566 115.700 -0.338 0.000 3.419 55 S HA -0.286 4.184 4.470 0.000 0.000 0.350 55 S C 1.216 175.724 174.600 -0.154 0.000 1.128 55 S CA 0.892 58.962 58.200 -0.217 0.000 0.999 55 S CB -2.445 60.673 63.200 -0.137 0.000 0.923 55 S HN 0.467 nan 8.310 nan 0.000 0.522 56 S N 0.479 116.082 115.700 -0.161 0.000 2.436 56 S HA 0.116 4.587 4.470 0.000 0.000 0.228 56 S C 0.387 174.987 174.600 0.001 0.000 1.014 56 S CA 0.787 58.951 58.200 -0.059 0.000 0.950 56 S CB -0.005 63.182 63.200 -0.021 0.000 0.784 56 S HN 0.669 nan 8.310 nan 0.000 0.504 57 N N 0.287 118.977 118.700 -0.017 0.000 2.287 57 N HA 0.412 5.152 4.740 0.000 0.000 0.289 57 N C -1.494 173.983 175.510 -0.056 0.000 1.066 57 N CA -0.287 52.792 53.050 0.047 0.000 0.841 57 N CB 2.232 40.835 38.487 0.194 0.000 1.599 57 N HN 0.189 nan 8.380 nan 0.000 0.476 58 T N 0.396 114.943 114.554 -0.012 0.000 2.900 58 T HA 0.750 5.100 4.350 0.000 0.000 0.295 58 T C -0.671 174.005 174.700 -0.040 0.000 1.044 58 T CA -0.759 61.268 62.100 -0.122 0.000 0.995 58 T CB 0.947 69.745 68.868 -0.116 0.000 1.072 58 T HN 0.269 nan 8.240 nan 0.000 0.473 59 L N 1.855 123.021 121.223 -0.094 0.000 2.409 59 L HA 0.638 4.978 4.340 0.000 0.000 0.262 59 L C -1.497 175.250 176.870 -0.205 0.000 0.992 59 L CA -1.202 53.701 54.840 0.104 0.000 0.817 59 L CB 2.232 44.599 42.059 0.513 0.000 1.350 59 L HN 0.738 nan 8.230 nan 0.000 0.411 60 Y N 0.450 120.921 120.300 0.285 0.000 2.462 60 Y HA 0.634 5.185 4.550 0.001 0.000 0.346 60 Y C 0.494 176.479 175.900 0.142 0.000 0.976 60 Y CA -0.858 57.272 58.100 0.051 0.000 1.044 60 Y CB 2.039 40.519 38.460 0.033 0.000 1.230 60 Y HN 0.637 nan 8.280 nan 0.000 0.455 61 A N 1.259 124.150 122.820 0.119 0.000 2.520 61 A HA -0.033 4.287 4.320 0.000 0.000 0.235 61 A C 1.017 178.693 177.584 0.152 0.000 1.065 61 A CA 0.451 52.624 52.037 0.227 0.000 0.764 61 A CB 0.050 19.118 19.000 0.114 0.000 1.002 61 A HN 0.998 nan 8.150 nan 0.000 0.502 62 D N 0.920 121.405 120.400 0.142 0.000 2.144 62 D HA -0.160 4.480 4.640 0.000 0.000 0.200 62 D C 2.154 178.455 176.300 0.002 0.000 0.978 62 D CA 2.029 56.076 54.000 0.078 0.000 0.833 62 D CB -0.001 40.846 40.800 0.079 0.000 0.961 62 D HN 0.641 nan 8.370 nan 0.000 0.470 63 S N -1.024 114.670 115.700 -0.010 0.000 2.441 63 S HA -0.161 4.309 4.470 0.000 0.000 0.242 63 S C 1.782 176.266 174.600 -0.193 0.000 1.018 63 S CA 1.043 59.200 58.200 -0.071 0.000 0.988 63 S CB -0.140 63.032 63.200 -0.047 0.000 0.778 63 S HN 0.188 nan 8.310 nan 0.000 0.498 64 V N 0.321 120.090 119.914 -0.242 0.000 3.548 64 V HA 0.289 4.409 4.120 0.000 0.000 0.279 64 V C 0.744 176.602 176.094 -0.393 0.000 1.446 64 V CA -0.321 61.659 62.300 -0.534 0.000 1.023 64 V CB 0.214 31.719 31.823 -0.531 0.000 0.820 64 V HN 0.378 nan 8.190 nan 0.000 0.438 65 K N 0.593 120.872 120.400 -0.203 0.000 2.451 65 K HA 0.317 4.637 4.320 0.000 0.000 0.280 65 K C 1.312 177.777 176.600 -0.224 0.000 1.020 65 K CA 1.151 57.311 56.287 -0.211 0.000 1.008 65 K CB 0.470 32.942 32.500 -0.045 0.000 0.917 65 K HN 0.360 nan 8.250 nan 0.000 0.478 66 G N 4.147 112.775 108.800 -0.287 0.000 2.363 66 G HA2 -0.330 3.630 3.960 0.000 0.000 0.238 66 G HA3 -0.330 3.630 3.960 0.000 0.000 0.238 66 G C 1.027 175.848 174.900 -0.131 0.000 1.062 66 G CA 0.416 45.409 45.100 -0.178 0.000 0.629 66 G HN 0.717 nan 8.290 nan 0.000 0.514 67 R N -0.792 119.633 120.500 -0.125 0.000 2.128 67 R HA 0.336 4.676 4.340 0.000 0.000 0.211 67 R C 0.440 176.926 176.300 0.311 0.000 1.067 67 R CA 0.603 56.723 56.100 0.034 0.000 1.010 67 R CB 0.094 30.381 30.300 -0.021 0.000 0.922 67 R HN 0.303 nan 8.270 nan 0.000 0.457 68 F N 0.661 120.502 119.950 -0.182 0.000 2.425 68 F HA 0.401 4.928 4.527 0.001 0.000 0.331 68 F C 0.265 175.965 175.800 -0.165 0.000 1.085 68 F CA -1.213 56.707 58.000 -0.133 0.000 1.028 68 F CB 1.753 40.734 39.000 -0.032 0.000 1.177 68 F HN -0.291 nan 8.300 nan 0.000 0.487 69 T N 3.783 118.436 114.554 0.165 0.000 2.928 69 T HA 0.490 4.840 4.350 0.000 0.000 0.296 69 T C -0.714 174.142 174.700 0.260 0.000 1.000 69 T CA -0.390 61.841 62.100 0.218 0.000 0.989 69 T CB 1.811 70.730 68.868 0.086 0.000 1.005 69 T HN 0.486 nan 8.240 nan 0.000 0.442 70 I N 3.348 124.139 120.570 0.369 0.000 2.437 70 I HA 0.708 4.878 4.170 0.000 0.000 0.298 70 I C -0.167 176.065 176.117 0.192 0.000 0.984 70 I CA 0.065 61.516 61.300 0.251 0.000 1.214 70 I CB 0.933 39.032 38.000 0.166 0.000 1.365 70 I HN 0.833 nan 8.210 nan 0.000 0.469 71 S N 6.483 122.320 115.700 0.228 0.000 2.625 71 S HA 0.732 5.202 4.470 0.000 0.000 0.271 71 S C -1.080 173.667 174.600 0.244 0.000 1.161 71 S CA -1.116 57.201 58.200 0.195 0.000 0.820 71 S CB 1.990 65.313 63.200 0.205 0.000 1.137 71 S HN 0.826 nan 8.310 nan 0.000 0.470 72 R N -0.134 120.483 120.500 0.195 0.000 2.740 72 R HA 0.703 5.043 4.340 0.000 0.000 0.273 72 R C -2.221 174.213 176.300 0.223 0.000 0.998 72 R CA -0.701 55.523 56.100 0.207 0.000 0.900 72 R CB 1.605 31.990 30.300 0.142 0.000 1.223 72 R HN 0.574 nan 8.270 nan 0.000 0.466 73 D N 1.276 121.806 120.400 0.217 0.000 2.454 73 D HA 0.222 4.862 4.640 0.000 0.000 0.247 73 D C -0.244 176.124 176.300 0.114 0.000 1.129 73 D CA -0.496 53.601 54.000 0.161 0.000 0.877 73 D CB 1.325 42.241 40.800 0.193 0.000 1.082 73 D HN 0.500 nan 8.370 nan 0.000 0.537 74 N N 1.038 119.827 118.700 0.149 0.000 2.188 74 N HA -0.115 4.625 4.740 0.000 0.000 0.184 74 N C 1.605 177.148 175.510 0.054 0.000 1.018 74 N CA 0.630 53.794 53.050 0.190 0.000 0.858 74 N CB 0.087 38.661 38.487 0.146 0.000 0.989 74 N HN 0.260 nan 8.380 nan 0.000 0.426 75 S N 0.903 116.616 115.700 0.021 0.000 2.387 75 S HA -0.081 4.389 4.470 0.000 0.000 0.230 75 S C 1.564 176.127 174.600 -0.062 0.000 1.035 75 S CA 1.234 59.426 58.200 -0.014 0.000 1.014 75 S CB -0.027 63.172 63.200 -0.003 0.000 0.836 75 S HN 0.408 nan 8.310 nan 0.000 0.466 76 K N 0.439 120.788 120.400 -0.086 0.000 2.367 76 K HA 0.186 4.506 4.320 0.000 0.000 0.194 76 K C -0.271 176.140 176.600 -0.315 0.000 1.027 76 K CA -0.034 56.167 56.287 -0.144 0.000 1.075 76 K CB 0.131 32.585 32.500 -0.076 0.000 0.845 76 K HN 0.114 nan 8.250 nan 0.000 0.529 77 N N 1.638 120.052 118.700 -0.476 0.000 2.738 77 N HA -0.120 4.620 4.740 0.000 0.000 0.249 77 N C -1.420 173.308 175.510 -1.304 0.000 1.047 77 N CA 1.137 53.511 53.050 -1.126 0.000 0.707 77 N CB -1.427 36.599 38.487 -0.768 0.000 0.937 77 N HN 0.107 nan 8.380 nan 0.000 0.545 78 T N 0.180 114.181 114.554 -0.922 0.000 2.886 78 T HA 0.564 4.914 4.350 0.000 0.000 0.292 78 T C 0.051 174.502 174.700 -0.415 0.000 1.012 78 T CA -0.604 61.121 62.100 -0.625 0.000 0.982 78 T CB 2.372 70.936 68.868 -0.507 0.000 1.018 78 T HN 0.105 nan 8.240 nan 0.000 0.451 79 L N 2.887 123.922 121.223 -0.314 0.000 2.334 79 L HA 0.663 5.003 4.340 0.000 0.000 0.273 79 L C -1.409 175.311 176.870 -0.251 0.000 1.013 79 L CA -0.875 53.900 54.840 -0.108 0.000 0.816 79 L CB 1.376 43.439 42.059 0.006 0.000 1.278 79 L HN 0.696 nan 8.230 nan 0.000 0.431 80 Y N 3.102 123.603 120.300 0.336 0.000 2.524 80 Y HA 0.555 5.105 4.550 0.000 0.000 0.344 80 Y C -0.558 175.505 175.900 0.271 0.000 1.012 80 Y CA -0.835 57.429 58.100 0.273 0.000 1.068 80 Y CB 2.007 40.529 38.460 0.104 0.000 1.249 80 Y HN 0.335 nan 8.280 nan 0.000 0.468 81 L N 2.592 123.860 121.223 0.074 0.000 2.406 81 L HA 0.474 4.814 4.340 0.000 0.000 0.270 81 L C -1.114 175.562 176.870 -0.323 0.000 0.982 81 L CA -0.680 53.970 54.840 -0.317 0.000 0.843 81 L CB 1.481 42.843 42.059 -1.163 0.000 1.225 81 L HN 0.633 nan 8.230 nan 0.000 0.412 82 Q N 5.053 124.737 119.800 -0.193 0.000 2.337 82 Q HA 0.500 4.840 4.340 0.000 0.000 0.255 82 Q C -1.275 174.508 176.000 -0.361 0.000 0.997 82 Q CA 0.401 56.067 55.803 -0.228 0.000 0.925 82 Q CB 0.835 29.506 28.738 -0.113 0.000 1.212 82 Q HN 0.644 nan 8.270 nan 0.000 0.436 83 M N 4.098 123.373 119.600 -0.542 0.000 2.101 83 M HA 0.436 4.916 4.480 0.000 0.000 0.340 83 M C -0.674 175.461 176.300 -0.274 0.000 1.057 83 M CA -0.662 54.163 55.300 -0.792 0.000 0.984 83 M CB 1.102 32.986 32.600 -1.193 0.000 1.560 83 M HN 0.451 nan 8.290 nan 0.000 0.435 84 N N 0.525 119.216 118.700 -0.015 0.000 2.432 84 N HA 0.432 5.172 4.740 0.000 0.000 0.292 84 N C -0.269 175.305 175.510 0.107 0.000 1.193 84 N CA -0.497 52.570 53.050 0.028 0.000 0.878 84 N CB 1.643 40.136 38.487 0.011 0.000 1.252 84 N HN 0.655 nan 8.380 nan 0.000 0.520 85 S N -0.526 115.203 115.700 0.049 0.000 3.631 85 S HA -0.185 4.285 4.470 0.000 0.000 0.366 85 S C 0.279 174.927 174.600 0.080 0.000 0.993 85 S CA 0.149 58.377 58.200 0.047 0.000 1.167 85 S CB -1.768 61.451 63.200 0.031 0.000 0.909 85 S HN 0.404 nan 8.310 nan 0.000 0.478 86 L N 0.608 121.880 121.223 0.081 0.000 2.483 86 L HA 0.294 4.634 4.340 0.000 0.000 0.275 86 L C 0.935 177.849 176.870 0.074 0.000 1.220 86 L CA 0.591 55.497 54.840 0.109 0.000 0.833 86 L CB 0.359 42.453 42.059 0.058 0.000 1.102 86 L HN 0.437 nan 8.230 nan 0.000 0.490 87 R N 0.752 121.306 120.500 0.089 0.000 2.795 87 R HA 0.490 4.830 4.340 0.000 0.000 0.275 87 R C 0.551 176.886 176.300 0.057 0.000 0.981 87 R CA -0.037 56.095 56.100 0.052 0.000 0.917 87 R CB 1.702 32.024 30.300 0.038 0.000 1.202 87 R HN 0.684 nan 8.270 nan 0.000 0.469 88 A N 2.103 124.942 122.820 0.031 0.000 1.917 88 A HA -0.209 4.111 4.320 0.000 0.000 0.219 88 A C 1.302 178.918 177.584 0.053 0.000 1.182 88 A CA 1.770 53.825 52.037 0.029 0.000 0.633 88 A CB -0.447 18.553 19.000 0.001 0.000 0.819 88 A HN 0.830 nan 8.150 nan 0.000 0.448 89 E N 0.847 121.077 120.200 0.051 0.000 2.333 89 E HA -0.150 4.200 4.350 0.000 0.000 0.198 89 E C 0.361 177.020 176.600 0.099 0.000 1.007 89 E CA 1.023 57.458 56.400 0.058 0.000 0.845 89 E CB -0.559 29.163 29.700 0.037 0.000 0.766 89 E HN 0.649 nan 8.360 nan 0.000 0.507 90 D N 1.283 121.769 120.400 0.144 0.000 2.340 90 D HA 0.001 4.641 4.640 0.000 0.000 0.220 90 D C -0.037 176.448 176.300 0.308 0.000 1.039 90 D CA 0.255 54.411 54.000 0.260 0.000 0.866 90 D CB 0.023 41.038 40.800 0.359 0.000 0.913 90 D HN -0.005 nan 8.370 nan 0.000 0.523 91 T N 1.515 116.190 114.554 0.202 0.000 2.902 91 T HA 0.418 4.768 4.350 0.000 0.000 0.301 91 T C 0.306 175.126 174.700 0.199 0.000 1.012 91 T CA 0.073 62.291 62.100 0.197 0.000 1.151 91 T CB 0.971 69.918 68.868 0.131 0.000 0.946 91 T HN 0.222 nan 8.240 nan 0.000 0.542 92 A N 2.768 125.736 122.820 0.245 0.000 2.481 92 A HA 0.492 4.813 4.320 0.000 0.000 0.295 92 A C -1.099 176.595 177.584 0.184 0.000 0.986 92 A CA -0.889 51.229 52.037 0.135 0.000 0.617 92 A CB 0.460 19.423 19.000 -0.062 0.000 1.364 92 A HN 0.579 nan 8.150 nan 0.000 0.452 93 V N 1.351 121.295 119.914 0.051 0.000 2.461 93 V HA 0.400 4.520 4.120 0.000 0.000 0.275 93 V C -0.899 175.116 176.094 -0.130 0.000 1.047 93 V CA 0.182 62.470 62.300 -0.020 0.000 0.955 93 V CB 0.420 32.150 31.823 -0.155 0.000 0.988 93 V HN 0.635 nan 8.190 nan 0.000 0.471 94 Y N 4.646 124.886 120.300 -0.099 0.000 2.328 94 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 94 Y C -0.246 175.722 175.900 0.115 0.000 1.008 94 Y CA -0.655 57.495 58.100 0.084 0.000 1.129 94 Y CB 1.041 39.550 38.460 0.081 0.000 1.185 94 Y HN 0.524 nan 8.280 nan 0.000 0.476 95 Y N 1.458 122.073 120.300 0.525 0.000 2.377 95 Y HA 0.417 4.967 4.550 0.000 0.000 0.339 95 Y C 0.051 176.077 175.900 0.210 0.000 1.011 95 Y CA -0.958 57.386 58.100 0.406 0.000 1.093 95 Y CB 1.414 40.170 38.460 0.493 0.000 1.201 95 Y HN 0.607 nan 8.280 nan 0.000 0.455 96 c N 3.387 122.007 118.600 0.033 0.000 2.527 96 c HA 0.859 5.429 4.570 0.000 0.000 0.396 96 c C -0.017 173.934 174.090 -0.232 0.000 1.289 96 c CA -0.233 55.819 56.329 -0.463 0.000 2.047 96 c CB -1.404 40.789 42.510 -0.528 0.000 2.568 96 c HN 0.840 nan 8.230 nan 0.000 0.573 97 A N 6.314 128.914 122.820 -0.367 0.000 2.429 97 A HA 0.625 4.945 4.320 0.000 0.000 0.289 97 A C -0.522 176.870 177.584 -0.319 0.000 1.043 97 A CA -0.577 51.171 52.037 -0.482 0.000 0.722 97 A CB 0.681 19.019 19.000 -1.102 0.000 1.243 97 A HN 0.975 nan 8.150 nan 0.000 0.415 98 R N 1.855 122.194 120.500 -0.268 0.000 2.491 98 R HA 0.425 4.765 4.340 0.000 0.000 0.283 98 R C 0.769 177.002 176.300 -0.112 0.000 1.072 98 R CA 0.584 56.558 56.100 -0.211 0.000 1.048 98 R CB 0.703 30.738 30.300 -0.442 0.000 0.983 98 R HN 0.928 nan 8.270 nan 0.000 0.450 99 G N 2.529 111.374 108.800 0.076 0.000 2.651 99 G HA2 0.117 4.077 3.960 0.000 0.000 0.260 99 G HA3 0.117 4.077 3.960 0.000 0.000 0.260 99 G C 0.818 175.792 174.900 0.123 0.000 1.216 99 G CA -0.672 44.490 45.100 0.104 0.000 0.913 99 G HN 0.666 nan 8.290 nan 0.000 0.535 100 L N 0.256 121.516 121.223 0.061 0.000 2.217 100 L HA 0.191 4.531 4.340 0.000 0.000 0.211 100 L C 1.702 178.660 176.870 0.146 0.000 1.107 100 L CA 1.278 56.177 54.840 0.099 0.000 0.783 100 L CB -0.387 41.691 42.059 0.031 0.000 0.919 100 L HN 0.685 nan 8.230 nan 0.000 0.442 101 G N -2.651 106.189 108.800 0.066 0.000 2.871 101 G HA2 0.488 4.449 3.960 0.000 0.000 0.282 101 G HA3 0.488 4.449 3.960 0.000 0.000 0.282 101 G C 0.055 174.891 174.900 -0.107 0.000 1.212 101 G CA 0.189 45.238 45.100 -0.086 0.000 0.812 101 G HN -0.113 nan 8.290 nan 0.000 0.547 102 A N -1.284 121.402 122.820 -0.222 0.000 2.044 102 A HA 0.658 4.978 4.320 0.000 0.000 0.213 102 A C 0.406 177.799 177.584 -0.319 0.000 1.169 102 A CA 0.557 52.397 52.037 -0.329 0.000 0.724 102 A CB -0.149 18.391 19.000 -0.768 0.000 0.840 102 A HN 0.293 nan 8.150 nan 0.000 0.463 103 F N -1.030 118.672 119.950 -0.413 0.000 2.509 103 F HA 0.349 4.876 4.527 -0.000 0.000 0.334 103 F C 2.017 177.239 175.800 -0.964 0.000 1.060 103 F CA -0.413 57.180 58.000 -0.678 0.000 0.997 103 F CB 0.662 38.689 39.000 -1.622 0.000 1.271 103 F HN 0.314 nan 8.300 nan 0.000 0.488 104 H N -0.449 118.217 119.070 -0.674 0.000 2.390 104 H HA -0.237 4.319 4.556 0.001 0.000 0.298 104 H C 1.677 176.558 175.328 -0.745 0.000 1.106 104 H CA 2.139 57.518 56.048 -1.116 0.000 1.297 104 H CB -1.349 28.099 29.762 -0.522 0.000 1.375 104 H HN 0.841 nan 8.280 nan 0.000 0.509 105 W N 2.178 123.118 121.300 -0.600 0.000 2.468 105 W HA 0.014 4.674 4.660 -0.000 0.000 0.262 105 W C 0.474 176.809 176.519 -0.307 0.000 1.241 105 W CA 0.578 57.698 57.345 -0.376 0.000 1.232 105 W CB -0.157 29.106 29.460 -0.329 0.000 1.124 105 W HN -0.037 nan 8.180 nan 0.000 0.597 106 D N 1.154 121.306 120.400 -0.412 0.000 2.424 106 D HA 0.051 4.691 4.640 0.000 0.000 0.220 106 D C 2.032 178.133 176.300 -0.333 0.000 1.150 106 D CA 0.349 54.215 54.000 -0.223 0.000 0.831 106 D CB -0.347 40.359 40.800 -0.157 0.000 0.981 106 D HN 0.475 nan 8.370 nan 0.000 0.500 107 M N -1.096 118.143 119.600 -0.603 0.000 2.460 107 M HA -0.004 4.476 4.480 0.000 0.000 0.263 107 M C 0.493 176.596 176.300 -0.330 0.000 1.071 107 M CA 0.794 55.631 55.300 -0.772 0.000 1.096 107 M CB -0.219 31.625 32.600 -1.260 0.000 1.408 107 M HN -0.252 nan 8.290 nan 0.000 0.463 108 Q N 2.800 122.456 119.800 -0.239 0.000 2.300 108 Q HA 0.210 4.550 4.340 0.000 0.000 0.280 108 Q C -2.247 173.698 176.000 -0.092 0.000 1.033 108 Q CA -1.800 53.920 55.803 -0.139 0.000 0.903 108 Q CB -0.158 28.526 28.738 -0.090 0.000 1.195 108 Q HN 0.158 nan 8.270 nan 0.000 0.386 109 P HA -0.093 nan 4.420 nan 0.000 0.268 109 P C -0.469 176.788 177.300 -0.072 0.000 1.204 109 P CA 0.262 63.240 63.100 -0.203 0.000 0.768 109 P CB 0.635 32.039 31.700 -0.493 0.000 0.842 110 D N 0.981 121.316 120.400 -0.109 0.000 2.482 110 D HA 0.004 4.644 4.640 0.000 0.000 0.251 110 D C -0.355 175.809 176.300 -0.227 0.000 1.073 110 D CA 0.775 54.709 54.000 -0.111 0.000 0.892 110 D CB -0.275 40.466 40.800 -0.099 0.000 1.202 110 D HN 0.310 nan 8.370 nan 0.000 0.496 111 Y N -0.798 119.446 120.300 -0.092 0.000 2.425 111 Y HA 0.482 5.032 4.550 0.000 0.000 0.344 111 Y C -1.008 174.862 175.900 -0.050 0.000 0.969 111 Y CA -1.111 56.979 58.100 -0.017 0.000 1.052 111 Y CB 1.708 40.068 38.460 -0.166 0.000 1.215 111 Y HN -0.219 nan 8.280 nan 0.000 0.451 112 W N 1.277 122.614 121.300 0.062 0.000 2.761 112 W HA 0.687 5.347 4.660 -0.000 0.000 0.340 112 W C 0.324 176.905 176.519 0.103 0.000 1.072 112 W CA -1.169 56.195 57.345 0.031 0.000 1.215 112 W CB 1.402 30.800 29.460 -0.104 0.000 1.420 112 W HN 0.672 nan 8.180 nan 0.000 0.519 113 G N 0.422 109.441 108.800 0.366 0.000 2.621 113 G HA2 0.148 4.108 3.960 0.000 0.000 0.271 113 G HA3 0.148 4.108 3.960 0.000 0.000 0.271 113 G C 0.422 175.585 174.900 0.439 0.000 1.236 113 G CA -0.371 44.918 45.100 0.315 0.000 0.958 113 G HN 0.614 nan 8.290 nan 0.000 0.512 114 Q N -0.713 119.280 119.800 0.321 0.000 2.331 114 Q HA 0.310 4.650 4.340 0.000 0.000 0.203 114 Q C 0.965 177.142 176.000 0.295 0.000 0.944 114 Q CA 0.971 56.962 55.803 0.314 0.000 0.892 114 Q CB -0.162 28.687 28.738 0.184 0.000 0.983 114 Q HN 1.332 nan 8.270 nan 0.000 0.482 115 G N -0.087 108.840 108.800 0.212 0.000 2.619 115 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 115 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 115 G C -0.966 173.952 174.900 0.029 0.000 1.256 115 G CA -0.229 44.851 45.100 -0.033 0.000 0.826 115 G HN 0.172 nan 8.290 nan 0.000 0.619 116 T N -0.258 114.327 114.554 0.051 0.000 2.916 116 T HA 0.577 4.927 4.350 0.000 0.000 0.298 116 T C -0.601 174.144 174.700 0.074 0.000 1.031 116 T CA -0.368 61.774 62.100 0.069 0.000 0.993 116 T CB 1.275 70.197 68.868 0.089 0.000 1.045 116 T HN 1.570 nan 8.240 nan 0.000 0.454 117 L N 6.145 127.402 121.223 0.056 0.000 2.290 117 L HA 0.709 5.049 4.340 0.000 0.000 0.284 117 L C -0.977 175.934 176.870 0.068 0.000 1.078 117 L CA -0.015 54.874 54.840 0.081 0.000 0.815 117 L CB 0.911 43.011 42.059 0.067 0.000 1.162 117 L HN 0.451 nan 8.230 nan 0.000 0.435 118 V N 4.579 124.563 119.914 0.117 0.000 2.378 118 V HA 0.464 4.585 4.120 0.000 0.000 0.288 118 V C -0.077 176.089 176.094 0.121 0.000 1.016 118 V CA -0.459 61.869 62.300 0.047 0.000 0.840 118 V CB 1.603 33.353 31.823 -0.121 0.000 0.994 118 V HN 0.865 nan 8.190 nan 0.000 0.431 119 T N 4.703 119.321 114.554 0.107 0.000 2.770 119 T HA 0.558 4.908 4.350 0.000 0.000 0.283 119 T C -0.334 174.443 174.700 0.128 0.000 0.988 119 T CA -0.388 61.802 62.100 0.150 0.000 0.957 119 T CB 1.535 70.527 68.868 0.206 0.000 0.930 119 T HN 0.315 nan 8.240 nan 0.000 0.443 120 V N 3.250 123.230 119.914 0.109 0.000 2.350 120 V HA 0.724 4.844 4.120 0.000 0.000 0.285 120 V C -0.053 176.066 176.094 0.041 0.000 1.014 120 V CA -0.552 61.790 62.300 0.070 0.000 0.831 120 V CB 1.246 33.106 31.823 0.062 0.000 1.000 120 V HN 0.914 nan 8.190 nan 0.000 0.433 121 S N 2.730 118.435 115.700 0.008 0.000 2.541 121 S HA 0.422 4.892 4.470 0.000 0.000 0.271 121 S C 0.760 175.251 174.600 -0.183 0.000 1.133 121 S CA 0.107 58.241 58.200 -0.110 0.000 0.876 121 S CB 2.231 65.329 63.200 -0.170 0.000 1.105 121 S HN 0.858 nan 8.310 nan 0.000 0.470 122 S N 2.380 117.958 115.700 -0.205 0.000 2.593 122 S HA 0.386 4.856 4.470 0.000 0.000 0.217 122 S C 0.801 175.245 174.600 -0.261 0.000 0.966 122 S CA 0.097 58.189 58.200 -0.180 0.000 0.914 122 S CB -0.300 62.827 63.200 -0.122 0.000 0.776 122 S HN 1.076 nan 8.310 nan 0.000 0.523 123 A N 1.626 124.151 122.820 -0.492 0.000 2.440 123 A HA 0.593 4.913 4.320 0.000 0.000 0.251 123 A C 0.458 177.770 177.584 -0.454 0.000 1.089 123 A CA -0.326 51.352 52.037 -0.599 0.000 0.779 123 A CB 0.410 18.796 19.000 -1.023 0.000 1.022 123 A HN 0.318 nan 8.150 nan 0.000 0.492 124 S N 0.690 116.288 115.700 -0.170 0.000 2.632 124 S HA 0.447 4.917 4.470 0.000 0.000 0.271 124 S C 0.559 175.271 174.600 0.187 0.000 1.260 124 S CA -0.384 57.825 58.200 0.014 0.000 1.010 124 S CB 0.350 63.560 63.200 0.017 0.000 0.965 124 S HN 0.783 nan 8.310 nan 0.000 0.534 125 T N 4.055 118.783 114.554 0.290 0.000 2.928 125 T HA 0.218 4.568 4.350 0.000 0.000 0.305 125 T C -0.140 174.719 174.700 0.266 0.000 1.035 125 T CA 0.372 62.690 62.100 0.364 0.000 1.145 125 T CB 0.092 69.111 68.868 0.251 0.000 0.963 125 T HN 0.492 nan 8.240 nan 0.000 0.545 126 K N 1.483 122.071 120.400 0.313 0.000 2.571 126 K HA 0.459 4.779 4.320 0.000 0.000 0.252 126 K C -0.086 176.608 176.600 0.158 0.000 0.956 126 K CA -0.631 55.776 56.287 0.199 0.000 0.822 126 K CB 1.512 34.103 32.500 0.150 0.000 1.286 126 K HN 0.773 nan 8.250 nan 0.000 0.439 127 G N 3.921 112.795 108.800 0.123 0.000 2.483 127 G HA2 0.309 4.269 3.960 0.000 0.000 0.248 127 G HA3 0.309 4.269 3.960 0.000 0.000 0.248 127 G C -2.359 172.520 174.900 -0.035 0.000 1.248 127 G CA -0.885 44.235 45.100 0.033 0.000 0.838 127 G HN 0.369 nan 8.290 nan 0.000 0.566 128 P HA 0.150 nan 4.420 nan 0.000 0.272 128 P C -0.189 177.054 177.300 -0.095 0.000 1.230 128 P CA -0.255 62.827 63.100 -0.030 0.000 0.788 128 P CB 1.328 32.978 31.700 -0.084 0.000 0.949 129 S N 0.269 115.893 115.700 -0.127 0.000 2.508 129 S HA 0.416 4.886 4.470 0.000 0.000 0.284 129 S C -0.475 173.793 174.600 -0.552 0.000 1.192 129 S CA -0.589 57.407 58.200 -0.341 0.000 1.070 129 S CB 0.204 63.227 63.200 -0.296 0.000 1.004 129 S HN 0.179 nan 8.310 nan 0.000 0.493 130 V N 5.495 125.004 119.914 -0.675 0.000 2.487 130 V HA 0.559 4.679 4.120 0.000 0.000 0.298 130 V C -0.975 174.767 176.094 -0.588 0.000 1.028 130 V CA -0.573 61.429 62.300 -0.496 0.000 0.860 130 V CB 0.939 32.608 31.823 -0.257 0.000 0.991 130 V HN 0.825 nan 8.190 nan 0.000 0.427 131 F N 5.205 125.162 119.950 0.013 0.000 2.532 131 F HA 0.592 5.119 4.527 0.000 0.000 0.321 131 F C -2.110 173.710 175.800 0.034 0.000 1.089 131 F CA -2.671 55.342 58.000 0.021 0.000 0.926 131 F CB 2.569 41.582 39.000 0.022 0.000 1.168 131 F HN 0.302 nan 8.300 nan 0.000 0.459 132 P HA 0.073 nan 4.420 nan 0.000 0.268 132 P C -0.781 176.614 177.300 0.159 0.000 1.205 132 P CA 0.102 63.310 63.100 0.179 0.000 0.771 132 P CB 0.973 32.761 31.700 0.148 0.000 0.858 133 L N 2.290 123.602 121.223 0.148 0.000 2.426 133 L HA 0.431 4.771 4.340 0.000 0.000 0.255 133 L C 0.720 177.638 176.870 0.080 0.000 1.080 133 L CA -0.706 54.193 54.840 0.098 0.000 0.960 133 L CB 0.558 42.671 42.059 0.091 0.000 1.326 133 L HN 0.358 nan 8.230 nan 0.000 0.441 134 A N 4.220 127.079 122.820 0.065 0.000 2.354 134 A HA 0.762 5.082 4.320 0.000 0.000 0.269 134 A C -2.201 175.399 177.584 0.026 0.000 1.109 134 A CA -0.966 51.105 52.037 0.055 0.000 0.800 134 A CB 0.091 19.126 19.000 0.059 0.000 1.045 134 A HN 0.351 nan 8.150 nan 0.000 0.489 135 P HA 0.438 nan 4.420 nan 0.000 0.285 135 P C 0.152 177.457 177.300 0.009 0.000 1.269 135 P CA -0.269 62.832 63.100 0.002 0.000 0.844 135 P CB 1.817 33.507 31.700 -0.017 0.000 1.094 136 S N 0.247 115.950 115.700 0.005 0.000 3.769 136 S HA 0.223 4.693 4.470 0.000 0.000 0.183 136 S C 1.131 175.735 174.600 0.005 0.000 0.903 136 S CA 0.513 58.717 58.200 0.008 0.000 1.413 136 S CB -0.682 62.522 63.200 0.006 0.000 0.753 136 S HN 0.469 nan 8.310 nan 0.000 0.773 137 S N -0.346 115.356 115.700 0.003 0.000 2.632 137 S HA 0.401 4.871 4.470 0.000 0.000 0.237 137 S C 1.340 175.939 174.600 -0.001 0.000 1.037 137 S CA -0.549 57.652 58.200 0.002 0.000 1.009 137 S CB 0.022 63.224 63.200 0.004 0.000 0.974 137 S HN 0.326 nan 8.310 nan 0.000 0.544 138 K N 2.666 123.065 120.400 -0.002 0.000 2.280 138 K HA 0.036 4.356 4.320 0.000 0.000 0.202 138 K C 0.989 177.586 176.600 -0.005 0.000 1.047 138 K CA 1.305 57.590 56.287 -0.003 0.000 0.942 138 K CB -0.219 32.279 32.500 -0.004 0.000 0.739 138 K HN 0.579 nan 8.250 nan 0.000 0.457 139 S N -0.373 115.323 115.700 -0.007 0.000 2.561 139 S HA 0.152 4.622 4.470 0.000 0.000 0.245 139 S C 0.161 174.752 174.600 -0.015 0.000 1.001 139 S CA -0.647 57.545 58.200 -0.012 0.000 1.002 139 S CB 0.572 63.763 63.200 -0.015 0.000 0.805 139 S HN -0.119 nan 8.310 nan 0.000 0.458 140 T N 1.819 116.366 114.554 -0.011 0.000 2.807 140 T HA 0.449 4.799 4.350 0.000 0.000 0.279 140 T C 0.120 174.815 174.700 -0.007 0.000 0.993 140 T CA -0.542 61.551 62.100 -0.011 0.000 0.970 140 T CB 1.730 70.594 68.868 -0.007 0.000 0.950 140 T HN 0.171 nan 8.240 nan 0.000 0.441 141 S N 2.076 117.771 115.700 -0.009 0.000 2.526 141 S HA 0.464 4.934 4.470 0.000 0.000 0.245 141 S C 1.429 176.026 174.600 -0.004 0.000 1.103 141 S CA 0.331 58.528 58.200 -0.005 0.000 1.095 141 S CB -0.890 62.307 63.200 -0.005 0.000 0.826 141 S HN 1.196 nan 8.310 nan 0.000 0.468 142 G N -0.383 108.416 108.800 -0.003 0.000 2.195 142 G HA2 -0.096 3.864 3.960 0.000 0.000 0.224 142 G HA3 -0.096 3.864 3.960 0.000 0.000 0.224 142 G C 0.777 175.676 174.900 -0.000 0.000 0.990 142 G CA 0.098 45.197 45.100 -0.001 0.000 0.639 142 G HN 1.507 nan 8.290 nan 0.000 0.514 143 G N -1.399 107.400 108.800 -0.003 0.000 3.953 143 G HA2 0.419 4.379 3.960 0.000 0.000 0.175 143 G HA3 0.419 4.379 3.960 0.000 0.000 0.175 143 G C 0.535 175.430 174.900 -0.009 0.000 0.875 143 G CA 1.060 46.159 45.100 -0.001 0.000 0.908 143 G HN 1.844 nan 8.290 nan 0.000 0.367 144 T N 0.200 114.745 114.554 -0.015 0.000 2.799 144 T HA 0.661 5.011 4.350 0.000 0.000 0.296 144 T C 0.029 174.709 174.700 -0.034 0.000 0.947 144 T CA 0.569 62.652 62.100 -0.029 0.000 1.141 144 T CB 1.683 70.536 68.868 -0.026 0.000 0.891 144 T HN 1.363 nan 8.240 nan 0.000 0.533 145 A N 3.120 125.906 122.820 -0.057 0.000 2.335 145 A HA 0.789 5.109 4.320 0.000 0.000 0.304 145 A C 0.253 177.771 177.584 -0.110 0.000 1.118 145 A CA -0.913 51.084 52.037 -0.066 0.000 0.757 145 A CB 0.952 19.918 19.000 -0.058 0.000 1.188 145 A HN 1.373 nan 8.150 nan 0.000 0.460 146 A N 2.773 125.542 122.820 -0.085 0.000 2.350 146 A HA 0.570 4.891 4.320 0.000 0.000 0.293 146 A C 0.006 177.524 177.584 -0.110 0.000 1.231 146 A CA -0.211 51.766 52.037 -0.100 0.000 0.883 146 A CB -0.689 18.286 19.000 -0.042 0.000 1.133 146 A HN 1.680 nan 8.150 nan 0.000 0.533 147 L N 1.262 122.370 121.223 -0.192 0.000 2.313 147 L HA 1.093 5.433 4.340 0.000 0.000 0.268 147 L C 0.209 177.024 176.870 -0.092 0.000 1.010 147 L CA -0.267 54.488 54.840 -0.142 0.000 0.814 147 L CB 1.738 43.685 42.059 -0.186 0.000 1.304 147 L HN 0.715 nan 8.230 nan 0.000 0.441 148 G N -1.127 107.741 108.800 0.113 0.000 2.600 148 G HA2 0.607 4.567 3.960 0.000 0.000 0.293 148 G HA3 0.607 4.567 3.960 0.000 0.000 0.293 148 G C -2.035 173.102 174.900 0.396 0.000 1.408 148 G CA -0.579 44.701 45.100 0.301 0.000 0.782 148 G HN 0.816 nan 8.290 nan 0.000 0.482 149 c N -0.333 118.472 118.600 0.342 0.000 2.535 149 c HA 0.644 5.214 4.570 0.000 0.000 0.319 149 c C -0.442 173.733 174.090 0.141 0.000 1.171 149 c CA -0.635 55.798 56.329 0.174 0.000 1.394 149 c CB 0.792 43.310 42.510 0.013 0.000 1.990 149 c HN 0.842 nan 8.230 nan 0.000 0.466 150 L N 4.560 125.868 121.223 0.142 0.000 2.276 150 L HA 0.697 5.037 4.340 0.000 0.000 0.286 150 L C -0.557 176.379 176.870 0.110 0.000 1.061 150 L CA 0.326 55.253 54.840 0.145 0.000 0.807 150 L CB 0.993 43.177 42.059 0.207 0.000 1.177 150 L HN 0.501 nan 8.230 nan 0.000 0.429 151 V N 5.984 125.963 119.914 0.108 0.000 2.294 151 V HA 0.388 4.508 4.120 0.000 0.000 0.272 151 V C 0.116 176.331 176.094 0.202 0.000 1.027 151 V CA -0.617 61.732 62.300 0.082 0.000 0.823 151 V CB 0.686 32.529 31.823 0.033 0.000 1.030 151 V HN 0.727 nan 8.190 nan 0.000 0.457 152 K N 3.455 123.946 120.400 0.152 0.000 2.235 152 K HA 0.395 4.715 4.320 0.000 0.000 0.266 152 K C -0.887 175.806 176.600 0.156 0.000 0.980 152 K CA -0.414 55.977 56.287 0.174 0.000 0.849 152 K CB 0.759 33.392 32.500 0.221 0.000 1.098 152 K HN 0.679 nan 8.250 nan 0.000 0.445 153 D N 2.459 122.910 120.400 0.083 0.000 3.061 153 D HA -0.186 4.454 4.640 0.000 0.000 0.252 153 D C -1.339 175.001 176.300 0.067 0.000 1.080 153 D CA 1.082 55.094 54.000 0.019 0.000 0.871 153 D CB -1.319 39.510 40.800 0.047 0.000 1.018 153 D HN 0.526 nan 8.370 nan 0.000 0.425 154 Y N -1.329 118.996 120.300 0.042 0.000 2.602 154 Y HA 0.840 5.391 4.550 0.001 0.000 0.342 154 Y C -0.894 175.142 175.900 0.228 0.000 1.029 154 Y CA -1.659 56.410 58.100 -0.052 0.000 1.080 154 Y CB 1.608 39.834 38.460 -0.389 0.000 1.284 154 Y HN -0.002 nan 8.280 nan 0.000 0.485 155 F N 2.775 122.861 119.950 0.226 0.000 2.672 155 F HA 0.655 5.182 4.527 0.001 0.000 0.311 155 F C -3.034 173.034 175.800 0.448 0.000 1.113 155 F CA -2.130 56.082 58.000 0.354 0.000 0.996 155 F CB 2.363 41.471 39.000 0.179 0.000 1.286 155 F HN 0.433 nan 8.300 nan 0.000 0.441 156 P HA 0.233 nan 4.420 nan 0.000 0.306 156 P C -0.989 176.307 177.300 -0.007 0.000 1.309 156 P CA -0.222 62.468 63.100 -0.683 0.000 0.759 156 P CB 0.994 32.234 31.700 -0.766 0.000 1.314 157 E N 0.010 120.054 120.200 -0.261 0.000 2.392 157 E HA 0.240 4.590 4.350 0.000 0.000 0.259 157 E C -1.764 174.767 176.600 -0.115 0.000 1.108 157 E CA -0.889 55.407 56.400 -0.173 0.000 0.916 157 E CB -0.532 28.948 29.700 -0.368 0.000 0.989 157 E HN 0.428 nan 8.360 nan 0.000 0.432 158 P HA 0.323 nan 4.420 nan 0.000 0.288 158 P C -0.700 176.569 177.300 -0.051 0.000 1.297 158 P CA -0.682 62.380 63.100 -0.063 0.000 0.864 158 P CB 0.958 32.614 31.700 -0.073 0.000 1.237 159 V N 0.074 119.894 119.914 -0.157 0.000 2.732 159 V HA 0.550 4.670 4.120 0.000 0.000 0.310 159 V C 0.324 176.337 176.094 -0.136 0.000 1.053 159 V CA -0.239 61.916 62.300 -0.242 0.000 0.957 159 V CB 1.736 33.180 31.823 -0.631 0.000 1.018 159 V HN 0.888 nan 8.190 nan 0.000 0.452 160 T N 1.291 115.773 114.554 -0.120 0.000 2.829 160 T HA 0.775 5.125 4.350 0.000 0.000 0.280 160 T C -0.985 173.655 174.700 -0.100 0.000 0.999 160 T CA -0.630 61.419 62.100 -0.084 0.000 0.983 160 T CB 1.541 70.368 68.868 -0.067 0.000 0.968 160 T HN 0.334 nan 8.240 nan 0.000 0.446 161 V N 2.622 122.492 119.914 -0.074 0.000 2.487 161 V HA 0.702 4.822 4.120 0.000 0.000 0.298 161 V C 0.074 176.111 176.094 -0.094 0.000 1.028 161 V CA -0.697 61.533 62.300 -0.117 0.000 0.860 161 V CB 1.714 33.488 31.823 -0.081 0.000 0.991 161 V HN 1.087 nan 8.190 nan 0.000 0.427 162 S N 3.020 118.613 115.700 -0.178 0.000 2.566 162 S HA 0.760 5.230 4.470 0.000 0.000 0.298 162 S C -1.766 172.684 174.600 -0.250 0.000 1.083 162 S CA -0.499 57.642 58.200 -0.098 0.000 0.978 162 S CB 1.252 64.416 63.200 -0.061 0.000 1.073 162 S HN 0.592 nan 8.310 nan 0.000 0.491 163 W N 2.433 123.761 121.300 0.046 0.000 2.532 163 W HA 0.450 5.110 4.660 0.000 0.000 0.321 163 W C 0.097 176.655 176.519 0.065 0.000 1.037 163 W CA -0.466 56.922 57.345 0.072 0.000 1.220 163 W CB 0.740 30.260 29.460 0.099 0.000 1.361 163 W HN 0.727 nan 8.180 nan 0.000 0.468 164 N N 2.277 121.133 118.700 0.261 0.000 2.705 164 N HA -0.241 4.499 4.740 0.000 0.000 0.255 164 N C 0.231 175.792 175.510 0.084 0.000 1.008 164 N CA 1.635 54.773 53.050 0.147 0.000 0.742 164 N CB -1.666 36.910 38.487 0.149 0.000 0.906 164 N HN 0.554 nan 8.380 nan 0.000 0.541 165 S N -2.662 113.064 115.700 0.043 0.000 3.521 165 S HA -0.174 4.296 4.470 0.000 0.000 0.328 165 S C 1.369 175.989 174.600 0.033 0.000 1.165 165 S CA 1.974 60.185 58.200 0.019 0.000 0.941 165 S CB -1.430 61.777 63.200 0.011 0.000 0.951 165 S HN 1.649 nan 8.310 nan 0.000 0.539 166 G N -0.872 107.967 108.800 0.064 0.000 2.201 166 G HA2 -0.060 3.900 3.960 0.000 0.000 0.212 166 G HA3 -0.060 3.900 3.960 0.000 0.000 0.212 166 G C 0.760 175.707 174.900 0.079 0.000 0.994 166 G CA 0.841 45.981 45.100 0.068 0.000 0.644 166 G HN 1.549 nan 8.290 nan 0.000 0.508 167 A N -0.713 122.158 122.820 0.084 0.000 1.970 167 A HA 0.614 4.934 4.320 0.000 0.000 0.216 167 A C 1.185 178.825 177.584 0.092 0.000 1.170 167 A CA 1.534 53.614 52.037 0.072 0.000 0.645 167 A CB 0.039 19.072 19.000 0.055 0.000 0.816 167 A HN 1.232 nan 8.150 nan 0.000 0.447 168 L N 1.325 122.635 121.223 0.144 0.000 2.260 168 L HA 0.453 4.793 4.340 0.000 0.000 0.289 168 L C 0.929 177.891 176.870 0.154 0.000 1.057 168 L CA 1.150 56.084 54.840 0.157 0.000 0.811 168 L CB 1.164 43.366 42.059 0.238 0.000 1.184 168 L HN 0.284 nan 8.230 nan 0.000 0.429 169 T N -0.949 113.660 114.554 0.091 0.000 3.028 169 T HA 0.193 4.544 4.350 0.000 0.000 0.262 169 T C 0.684 175.402 174.700 0.030 0.000 0.916 169 T CA 0.267 62.412 62.100 0.076 0.000 0.873 169 T CB -0.093 68.812 68.868 0.063 0.000 1.232 169 T HN 0.467 nan 8.240 nan 0.000 0.529 170 S N 0.511 116.220 115.700 0.015 0.000 2.565 170 S HA 0.507 4.977 4.470 0.000 0.000 0.274 170 S C 1.530 176.108 174.600 -0.037 0.000 1.309 170 S CA 0.676 58.872 58.200 -0.008 0.000 1.043 170 S CB 0.074 63.272 63.200 -0.003 0.000 0.939 170 S HN 1.423 nan 8.310 nan 0.000 0.504 171 G N 2.498 111.270 108.800 -0.047 0.000 2.155 171 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 171 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 171 G C 0.047 174.893 174.900 -0.090 0.000 0.983 171 G CA 0.262 45.321 45.100 -0.069 0.000 0.676 171 G HN 0.921 nan 8.290 nan 0.000 0.528 172 V N 0.893 120.768 119.914 -0.064 0.000 2.432 172 V HA 0.513 4.633 4.120 0.000 0.000 0.275 172 V C 0.328 176.465 176.094 0.071 0.000 1.043 172 V CA -0.300 61.974 62.300 -0.043 0.000 0.925 172 V CB 1.488 33.330 31.823 0.031 0.000 0.985 172 V HN 0.436 nan 8.190 nan 0.000 0.466 173 H N 2.979 122.036 119.070 -0.022 0.000 2.823 173 H HA 0.448 5.004 4.556 0.000 0.000 0.332 173 H C -0.881 174.473 175.328 0.043 0.000 0.980 173 H CA -0.535 55.470 56.048 -0.072 0.000 1.286 173 H CB 1.328 30.985 29.762 -0.176 0.000 1.541 173 H HN 0.616 nan 8.280 nan 0.000 0.521 174 T N 6.507 121.215 114.554 0.257 0.000 2.788 174 T HA 0.205 4.555 4.350 0.000 0.000 0.296 174 T C -0.414 174.373 174.700 0.144 0.000 1.009 174 T CA -0.394 61.847 62.100 0.235 0.000 0.949 174 T CB -0.082 68.913 68.868 0.212 0.000 0.946 174 T HN 0.305 nan 8.240 nan 0.000 0.453 175 F N 4.113 124.074 119.950 0.018 0.000 2.389 175 F HA 0.370 4.898 4.527 0.000 0.000 0.337 175 F C -1.501 174.343 175.800 0.074 0.000 1.112 175 F CA -2.177 55.828 58.000 0.009 0.000 1.192 175 F CB 0.346 39.299 39.000 -0.077 0.000 1.185 175 F HN 0.352 nan 8.300 nan 0.000 0.552 176 P HA 0.093 nan 4.420 nan 0.000 0.270 176 P C -1.201 176.217 177.300 0.198 0.000 1.227 176 P CA -0.408 62.803 63.100 0.185 0.000 0.788 176 P CB 0.444 32.236 31.700 0.153 0.000 0.926 177 A N 1.744 124.671 122.820 0.179 0.000 2.279 177 A HA 0.390 4.711 4.320 0.000 0.000 0.306 177 A C 0.186 177.899 177.584 0.215 0.000 1.300 177 A CA -0.684 51.477 52.037 0.207 0.000 0.925 177 A CB -0.385 18.743 19.000 0.214 0.000 1.152 177 A HN 0.509 nan 8.150 nan 0.000 0.544 178 V N 3.516 123.532 119.914 0.169 0.000 2.617 178 V HA 0.237 4.357 4.120 0.000 0.000 0.304 178 V C -0.081 176.087 176.094 0.124 0.000 1.040 178 V CA 0.139 62.514 62.300 0.124 0.000 1.149 178 V CB 0.546 32.412 31.823 0.070 0.000 0.914 178 V HN 0.858 nan 8.190 nan 0.000 0.487 179 L N 7.449 128.708 121.223 0.061 0.000 2.321 179 L HA 0.465 4.805 4.340 0.000 0.000 0.272 179 L C 0.518 177.299 176.870 -0.148 0.000 1.050 179 L CA 0.164 54.905 54.840 -0.166 0.000 0.893 179 L CB 0.674 42.605 42.059 -0.213 0.000 1.272 179 L HN 0.935 nan 8.230 nan 0.000 0.435 180 Q N 1.779 121.490 119.800 -0.148 0.000 2.697 180 Q HA 0.167 4.507 4.340 0.000 0.000 0.196 180 Q C 1.149 177.088 176.000 -0.102 0.000 1.121 180 Q CA 0.102 55.849 55.803 -0.094 0.000 1.151 180 Q CB 0.015 28.708 28.738 -0.074 0.000 1.250 180 Q HN 0.641 nan 8.270 nan 0.000 0.658 181 S N 0.719 116.376 115.700 -0.072 0.000 2.368 181 S HA -0.162 4.308 4.470 0.000 0.000 0.225 181 S C 1.971 176.520 174.600 -0.084 0.000 1.030 181 S CA 1.550 59.712 58.200 -0.064 0.000 0.999 181 S CB -0.358 62.815 63.200 -0.045 0.000 0.844 181 S HN 0.706 nan 8.310 nan 0.000 0.459 182 S N 0.786 116.430 115.700 -0.093 0.000 2.547 182 S HA 0.228 4.698 4.470 0.000 0.000 0.235 182 S C 1.612 176.117 174.600 -0.158 0.000 0.980 182 S CA 0.681 58.817 58.200 -0.106 0.000 0.941 182 S CB -0.622 62.525 63.200 -0.088 0.000 0.763 182 S HN 0.865 nan 8.310 nan 0.000 0.532 183 G N 0.522 109.209 108.800 -0.188 0.000 2.148 183 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 183 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 183 G C -0.099 174.603 174.900 -0.331 0.000 0.981 183 G CA 0.377 45.314 45.100 -0.272 0.000 0.670 183 G HN 0.539 nan 8.290 nan 0.000 0.528 184 L N -0.492 120.577 121.223 -0.257 0.000 2.360 184 L HA 0.699 5.039 4.340 0.000 0.000 0.271 184 L C 0.641 177.315 176.870 -0.327 0.000 1.057 184 L CA -1.461 53.262 54.840 -0.195 0.000 0.803 184 L CB 0.878 42.873 42.059 -0.107 0.000 1.207 184 L HN 0.109 nan 8.230 nan 0.000 0.445 185 Y N -0.243 119.850 120.300 -0.346 0.000 2.458 185 Y HA 0.540 5.090 4.550 0.001 0.000 0.322 185 Y C 0.353 175.880 175.900 -0.623 0.000 1.259 185 Y CA -0.452 57.321 58.100 -0.545 0.000 1.302 185 Y CB 1.719 39.731 38.460 -0.746 0.000 1.314 185 Y HN 0.439 nan 8.280 nan 0.000 0.509 186 S N 1.066 116.697 115.700 -0.115 0.000 2.550 186 S HA 0.771 5.241 4.470 0.000 0.000 0.270 186 S C -1.835 172.886 174.600 0.203 0.000 1.145 186 S CA -0.751 57.487 58.200 0.064 0.000 0.852 186 S CB 2.034 65.267 63.200 0.055 0.000 1.119 186 S HN 0.560 nan 8.310 nan 0.000 0.465 187 L N -0.478 120.902 121.223 0.262 0.000 2.720 187 L HA 1.014 5.354 4.340 0.000 0.000 0.261 187 L C -0.846 176.122 176.870 0.163 0.000 1.046 187 L CA -0.604 54.367 54.840 0.218 0.000 0.886 187 L CB 1.287 43.502 42.059 0.261 0.000 1.493 187 L HN 0.718 nan 8.230 nan 0.000 0.407 188 S N -0.388 115.400 115.700 0.148 0.000 2.627 188 S HA 0.918 5.388 4.470 0.000 0.000 0.283 188 S C -0.751 173.999 174.600 0.250 0.000 1.127 188 S CA -0.349 57.930 58.200 0.132 0.000 0.863 188 S CB 1.501 64.709 63.200 0.013 0.000 1.121 188 S HN 1.214 nan 8.310 nan 0.000 0.479 189 S N 0.415 116.288 115.700 0.289 0.000 2.571 189 S HA 0.724 5.194 4.470 0.000 0.000 0.284 189 S C -0.966 173.904 174.600 0.451 0.000 1.128 189 S CA -0.540 57.910 58.200 0.417 0.000 0.970 189 S CB 0.816 64.300 63.200 0.474 0.000 1.039 189 S HN 1.576 nan 8.310 nan 0.000 0.485 190 V N 2.195 122.315 119.914 0.343 0.000 2.735 190 V HA 0.876 4.996 4.120 0.000 0.000 0.310 190 V C -0.478 175.543 176.094 -0.122 0.000 1.061 190 V CA -0.854 61.523 62.300 0.129 0.000 0.913 190 V CB 1.463 33.355 31.823 0.115 0.000 1.005 190 V HN 0.624 nan 8.190 nan 0.000 0.428 191 V N 4.166 123.781 119.914 -0.498 0.000 2.357 191 V HA 0.639 4.759 4.120 0.000 0.000 0.284 191 V C 0.529 176.376 176.094 -0.412 0.000 1.018 191 V CA 0.441 62.377 62.300 -0.606 0.000 0.841 191 V CB 1.946 33.077 31.823 -1.153 0.000 0.991 191 V HN 1.300 nan 8.190 nan 0.000 0.437 192 T N 5.116 119.527 114.554 -0.238 0.000 2.780 192 T HA 0.684 5.034 4.350 0.000 0.000 0.294 192 T C -0.347 174.244 174.700 -0.181 0.000 0.949 192 T CA -0.166 61.830 62.100 -0.173 0.000 1.074 192 T CB 1.073 69.893 68.868 -0.080 0.000 0.910 192 T HN 1.150 nan 8.240 nan 0.000 0.501 193 V N 0.005 119.807 119.914 -0.187 0.000 3.160 193 V HA 0.879 5.000 4.120 0.000 0.000 0.310 193 V C -3.151 172.906 176.094 -0.061 0.000 1.181 193 V CA -3.280 58.937 62.300 -0.138 0.000 1.047 193 V CB 1.796 33.465 31.823 -0.256 0.000 1.068 193 V HN 0.652 nan 8.190 nan 0.000 0.441 194 P HA 0.381 nan 4.420 nan 0.000 0.287 194 P C 0.720 178.039 177.300 0.031 0.000 1.307 194 P CA -0.000 63.107 63.100 0.011 0.000 0.777 194 P CB 1.341 33.054 31.700 0.022 0.000 0.883 195 S N 2.124 117.833 115.700 0.014 0.000 2.399 195 S HA -0.266 4.205 4.470 0.000 0.000 0.235 195 S C 1.965 176.590 174.600 0.041 0.000 1.063 195 S CA 2.105 60.320 58.200 0.025 0.000 1.070 195 S CB -1.018 62.189 63.200 0.012 0.000 0.904 195 S HN 0.627 nan 8.310 nan 0.000 0.456 196 S N 0.724 116.444 115.700 0.033 0.000 2.461 196 S HA -0.157 4.313 4.470 0.000 0.000 0.246 196 S C 1.730 176.356 174.600 0.045 0.000 1.007 196 S CA 1.539 59.758 58.200 0.032 0.000 0.976 196 S CB -0.373 62.842 63.200 0.024 0.000 0.763 196 S HN 0.583 nan 8.310 nan 0.000 0.508 197 S N 0.596 116.339 115.700 0.072 0.000 2.441 197 S HA 0.306 4.776 4.470 0.000 0.000 0.224 197 S C 0.561 175.225 174.600 0.107 0.000 1.043 197 S CA -0.207 58.048 58.200 0.092 0.000 0.948 197 S CB -0.254 63.043 63.200 0.163 0.000 0.810 197 S HN 0.453 nan 8.310 nan 0.000 0.504 198 L N 2.383 123.695 121.223 0.148 0.000 2.640 198 L HA 0.152 4.492 4.340 0.000 0.000 0.280 198 L C 1.509 178.429 176.870 0.082 0.000 1.229 198 L CA 0.647 55.577 54.840 0.151 0.000 0.919 198 L CB -0.487 41.642 42.059 0.115 0.000 1.168 198 L HN 0.544 nan 8.230 nan 0.000 0.496 199 G N 2.071 110.912 108.800 0.069 0.000 2.179 199 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 199 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 199 G C 0.637 175.547 174.900 0.018 0.000 0.977 199 G CA 0.542 45.666 45.100 0.039 0.000 0.641 199 G HN 0.664 nan 8.290 nan 0.000 0.533 200 T N -1.515 113.043 114.554 0.007 0.000 3.056 200 T HA 0.337 4.688 4.350 0.000 0.000 0.243 200 T C 0.826 175.495 174.700 -0.051 0.000 0.995 200 T CA 1.127 63.219 62.100 -0.014 0.000 1.091 200 T CB 0.371 69.233 68.868 -0.011 0.000 0.990 200 T HN 0.454 nan 8.240 nan 0.000 0.464 201 Q N 3.157 122.902 119.800 -0.091 0.000 2.256 201 Q HA 0.439 4.779 4.340 0.000 0.000 0.257 201 Q C -0.719 175.092 176.000 -0.315 0.000 0.936 201 Q CA -0.437 55.231 55.803 -0.224 0.000 0.903 201 Q CB 0.994 29.540 28.738 -0.320 0.000 1.263 201 Q HN 0.367 nan 8.270 nan 0.000 0.440 202 T N 1.440 115.826 114.554 -0.279 0.000 2.856 202 T HA 0.451 4.802 4.350 0.000 0.000 0.292 202 T C -0.630 173.886 174.700 -0.306 0.000 0.980 202 T CA -0.336 61.652 62.100 -0.187 0.000 1.091 202 T CB 0.310 69.139 68.868 -0.064 0.000 0.936 202 T HN 0.468 nan 8.240 nan 0.000 0.503 203 Y N 1.965 122.348 120.300 0.138 0.000 2.356 203 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 203 Y C 0.126 176.216 175.900 0.318 0.000 0.958 203 Y CA -1.154 57.095 58.100 0.248 0.000 1.196 203 Y CB 0.944 39.532 38.460 0.214 0.000 1.137 203 Y HN 0.533 nan 8.280 nan 0.000 0.485 204 I N 4.165 124.972 120.570 0.395 0.000 2.378 204 I HA 0.324 4.494 4.170 0.000 0.000 0.291 204 I C -0.249 175.828 176.117 -0.067 0.000 0.992 204 I CA -0.940 60.453 61.300 0.155 0.000 1.154 204 I CB 1.060 39.096 38.000 0.060 0.000 1.315 204 I HN 0.621 nan 8.210 nan 0.000 0.448 205 c N 3.549 121.878 118.600 -0.452 0.000 2.369 205 c HA 0.549 5.119 4.570 0.000 0.000 0.358 205 c C -0.172 173.640 174.090 -0.463 0.000 1.274 205 c CA -0.784 54.978 56.329 -0.945 0.000 1.935 205 c CB -0.654 41.039 42.510 -1.361 0.000 2.431 205 c HN 0.804 nan 8.230 nan 0.000 0.545 206 N N 2.508 120.969 118.700 -0.399 0.000 2.469 206 N HA 0.567 5.307 4.740 0.000 0.000 0.253 206 N C -1.048 174.329 175.510 -0.221 0.000 0.970 206 N CA -0.451 52.463 53.050 -0.227 0.000 0.940 206 N CB 1.718 40.118 38.487 -0.145 0.000 1.128 206 N HN 0.639 nan 8.380 nan 0.000 0.503 207 V N 2.329 122.129 119.914 -0.190 0.000 2.448 207 V HA 0.407 4.527 4.120 0.000 0.000 0.295 207 V C -0.318 175.697 176.094 -0.132 0.000 1.025 207 V CA -0.784 61.410 62.300 -0.177 0.000 0.859 207 V CB 1.226 32.935 31.823 -0.190 0.000 0.988 207 V HN 0.720 nan 8.190 nan 0.000 0.431 208 N N 2.096 120.726 118.700 -0.117 0.000 2.269 208 N HA 0.480 5.220 4.740 0.000 0.000 0.304 208 N C -1.228 174.250 175.510 -0.053 0.000 1.072 208 N CA -0.748 52.255 53.050 -0.079 0.000 0.802 208 N CB 1.844 40.285 38.487 -0.076 0.000 1.348 208 N HN 0.769 nan 8.380 nan 0.000 0.484 209 H N 2.098 121.080 119.070 -0.147 0.000 2.953 209 H HA 0.177 4.734 4.556 0.000 0.000 0.290 209 H C -0.155 175.118 175.328 -0.093 0.000 1.113 209 H CA -0.415 55.540 56.048 -0.154 0.000 1.454 209 H CB 0.809 30.474 29.762 -0.162 0.000 1.525 209 H HN 0.513 nan 8.280 nan 0.000 0.505 210 K N 3.361 123.589 120.400 -0.286 0.000 2.063 210 K HA -0.059 4.261 4.320 0.000 0.000 0.208 210 K C -1.110 175.314 176.600 -0.293 0.000 1.048 210 K CA 1.453 57.603 56.287 -0.229 0.000 0.928 210 K CB -0.748 31.647 32.500 -0.174 0.000 0.713 210 K HN 0.458 nan 8.250 nan 0.000 0.442 211 P HA -0.197 nan 4.420 nan 0.000 0.216 211 P C 0.822 178.020 177.300 -0.171 0.000 1.154 211 P CA 1.757 64.646 63.100 -0.352 0.000 0.865 211 P CB 0.049 31.473 31.700 -0.461 0.000 0.789 212 S N -3.279 112.349 115.700 -0.121 0.000 2.557 212 S HA 0.108 4.578 4.470 0.000 0.000 0.223 212 S C 0.754 175.379 174.600 0.042 0.000 0.969 212 S CA -0.350 57.908 58.200 0.097 0.000 0.927 212 S CB -1.099 62.293 63.200 0.320 0.000 0.806 212 S HN 0.096 nan 8.310 nan 0.000 0.489 213 N N 1.457 120.143 118.700 -0.025 0.000 2.716 213 N HA -0.124 4.616 4.740 0.000 0.000 0.250 213 N C -1.136 174.374 175.510 -0.000 0.000 1.033 213 N CA 1.033 54.069 53.050 -0.022 0.000 0.727 213 N CB -1.131 37.345 38.487 -0.020 0.000 0.950 213 N HN 0.479 nan 8.380 nan 0.000 0.541 214 T N 1.273 115.842 114.554 0.024 0.000 2.799 214 T HA 0.394 4.745 4.350 0.000 0.000 0.286 214 T C 0.177 174.870 174.700 -0.011 0.000 0.973 214 T CA -0.082 62.031 62.100 0.022 0.000 1.035 214 T CB 1.683 70.586 68.868 0.059 0.000 0.932 214 T HN 0.053 nan 8.240 nan 0.000 0.469 215 K N 2.489 122.871 120.400 -0.029 0.000 2.578 215 K HA 0.614 4.934 4.320 0.000 0.000 0.250 215 K C -1.472 175.094 176.600 -0.057 0.000 0.955 215 K CA -0.699 55.560 56.287 -0.047 0.000 0.825 215 K CB 2.201 34.676 32.500 -0.042 0.000 1.151 215 K HN 0.288 nan 8.250 nan 0.000 0.432 216 V N 2.180 122.047 119.914 -0.079 0.000 2.656 216 V HA 0.323 4.444 4.120 0.000 0.000 0.307 216 V C -0.909 175.124 176.094 -0.102 0.000 1.051 216 V CA -0.936 61.311 62.300 -0.088 0.000 0.893 216 V CB 2.089 33.845 31.823 -0.112 0.000 0.999 216 V HN 0.684 nan 8.190 nan 0.000 0.426 217 D N 3.434 123.783 120.400 -0.084 0.000 2.381 217 D HA 0.428 5.069 4.640 0.000 0.000 0.235 217 D C -0.495 175.761 176.300 -0.073 0.000 1.068 217 D CA -0.526 53.423 54.000 -0.086 0.000 0.832 217 D CB 2.284 43.050 40.800 -0.057 0.000 1.101 217 D HN 0.339 nan 8.370 nan 0.000 0.515 218 K N 1.985 122.330 120.400 -0.092 0.000 2.449 218 K HA 0.189 4.509 4.320 0.000 0.000 0.257 218 K C -0.499 176.099 176.600 -0.002 0.000 0.989 218 K CA -0.717 55.538 56.287 -0.053 0.000 0.916 218 K CB 0.914 33.367 32.500 -0.078 0.000 1.136 218 K HN 0.054 nan 8.250 nan 0.000 0.439 219 K N 3.072 123.495 120.400 0.039 0.000 2.412 219 K HA 0.162 4.482 4.320 0.000 0.000 0.284 219 K C -0.893 175.788 176.600 0.135 0.000 1.046 219 K CA -0.311 56.033 56.287 0.094 0.000 0.999 219 K CB 0.467 33.012 32.500 0.074 0.000 0.941 219 K HN 0.305 nan 8.250 nan 0.000 0.474 220 V N 6.380 126.425 119.914 0.218 0.000 2.350 220 V HA 0.181 4.301 4.120 0.000 0.000 0.276 220 V C -0.075 176.146 176.094 0.211 0.000 1.028 220 V CA -0.576 61.860 62.300 0.228 0.000 0.860 220 V CB 0.950 32.965 31.823 0.320 0.000 0.990 220 V HN 0.866 nan 8.190 nan 0.000 0.453 221 E N 6.303 126.592 120.200 0.148 0.000 2.235 221 E HA 0.717 5.067 4.350 0.000 0.000 0.265 221 E C -2.792 173.865 176.600 0.096 0.000 0.940 221 E CA -2.079 54.395 56.400 0.123 0.000 0.819 221 E CB 2.082 31.838 29.700 0.093 0.000 1.206 221 E HN 0.410 nan 8.360 nan 0.000 0.409 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.134 63.100 0.057 0.000 0.800 222 P CB 0.000 31.731 31.700 0.052 0.000 0.726