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 3g5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHSSQDIN SNIGWLQQKP GKSFKGLIYH DATA SEQUENCE GTNLDDEVPS RFSGSGSGAD YSLTISSLES EDFADYYcVQ YAQFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.024 54.000 0.040 0.000 0.868 1 D CB 0.000 40.829 40.800 0.048 0.000 0.688 2 I N 1.315 121.896 120.570 0.019 0.000 2.471 2 I HA 0.114 4.285 4.170 0.002 0.000 0.286 2 I C 0.049 176.169 176.117 0.006 0.000 1.079 2 I CA -0.444 60.854 61.300 -0.003 0.000 1.398 2 I CB 0.424 38.402 38.000 -0.037 0.000 1.403 2 I HN 0.199 nan 8.210 nan 0.000 0.530 3 L N 8.825 130.057 121.223 0.016 0.000 2.292 3 L HA 0.383 4.724 4.340 0.002 0.000 0.284 3 L C -0.317 176.570 176.870 0.028 0.000 1.065 3 L CA 0.105 54.967 54.840 0.038 0.000 0.806 3 L CB 0.780 42.874 42.059 0.058 0.000 1.175 3 L HN 0.448 nan 8.230 nan 0.000 0.431 4 M N 4.505 124.128 119.600 0.039 0.000 2.101 4 M HA 0.322 4.804 4.480 0.002 0.000 0.340 4 M C -0.425 175.929 176.300 0.090 0.000 1.057 4 M CA -0.193 55.127 55.300 0.034 0.000 0.984 4 M CB 0.927 33.523 32.600 -0.007 0.000 1.560 4 M HN 0.522 nan 8.290 nan 0.000 0.435 5 T N 3.290 117.918 114.554 0.124 0.000 2.781 5 T HA 0.346 4.697 4.350 0.002 0.000 0.305 5 T C -0.009 174.784 174.700 0.155 0.000 1.001 5 T CA -0.397 61.788 62.100 0.143 0.000 0.950 5 T CB 0.939 69.903 68.868 0.161 0.000 0.955 5 T HN 0.540 nan 8.240 nan 0.000 0.471 6 Q N 2.343 122.230 119.800 0.146 0.000 2.257 6 Q HA 0.582 4.923 4.340 0.002 0.000 0.255 6 Q C -0.962 175.124 176.000 0.144 0.000 0.920 6 Q CA -0.447 55.460 55.803 0.174 0.000 0.927 6 Q CB 0.786 29.636 28.738 0.186 0.000 1.229 6 Q HN 0.621 nan 8.270 nan 0.000 0.433 7 S N 4.600 120.390 115.700 0.150 0.000 2.549 7 S HA 0.610 5.081 4.470 0.002 0.000 0.280 7 S C -2.627 172.021 174.600 0.080 0.000 1.109 7 S CA -1.088 57.172 58.200 0.099 0.000 0.905 7 S CB 1.888 65.135 63.200 0.078 0.000 1.081 7 S HN 0.586 nan 8.310 nan 0.000 0.477 8 P HA 0.379 nan 4.420 nan 0.000 0.279 8 P C 0.269 177.601 177.300 0.053 0.000 1.282 8 P CA -0.460 62.668 63.100 0.046 0.000 0.788 8 P CB 0.698 32.417 31.700 0.031 0.000 1.139 9 S N -1.188 114.539 115.700 0.046 0.000 2.414 9 S HA 0.025 4.496 4.470 0.002 0.000 0.227 9 S C 0.977 175.603 174.600 0.042 0.000 1.022 9 S CA 0.892 59.118 58.200 0.044 0.000 0.958 9 S CB -0.309 62.915 63.200 0.039 0.000 0.797 9 S HN 0.751 nan 8.310 nan 0.000 0.493 10 S N -0.485 115.242 115.700 0.045 0.000 2.570 10 S HA 0.755 5.226 4.470 0.002 0.000 0.270 10 S C -1.033 173.604 174.600 0.061 0.000 1.149 10 S CA -0.923 57.312 58.200 0.058 0.000 0.837 10 S CB 1.884 65.116 63.200 0.053 0.000 1.124 10 S HN 0.147 nan 8.310 nan 0.000 0.465 11 M N 1.773 121.425 119.600 0.087 0.000 2.322 11 M HA 0.424 4.905 4.480 0.002 0.000 0.286 11 M C -1.279 175.107 176.300 0.143 0.000 1.111 11 M CA -0.276 55.078 55.300 0.090 0.000 0.941 11 M CB 2.603 35.241 32.600 0.063 0.000 1.671 11 M HN 0.789 nan 8.290 nan 0.000 0.470 12 S N 3.823 119.606 115.700 0.138 0.000 2.474 12 S HA 0.742 5.213 4.470 0.002 0.000 0.320 12 S C -0.891 173.809 174.600 0.166 0.000 1.067 12 S CA -0.603 57.705 58.200 0.179 0.000 1.127 12 S CB 0.061 63.366 63.200 0.175 0.000 0.971 12 S HN 0.501 nan 8.310 nan 0.000 0.472 13 V N 2.149 122.197 119.914 0.224 0.000 3.158 13 V HA 0.797 4.918 4.120 0.002 0.000 0.311 13 V C -0.047 176.190 176.094 0.239 0.000 1.181 13 V CA -0.985 61.434 62.300 0.198 0.000 1.054 13 V CB 1.551 33.464 31.823 0.150 0.000 1.085 13 V HN 0.580 nan 8.190 nan 0.000 0.446 14 S N 0.750 116.555 115.700 0.175 0.000 2.651 14 S HA 0.729 5.201 4.470 0.002 0.000 0.291 14 S C -0.267 174.469 174.600 0.226 0.000 1.141 14 S CA -0.684 57.598 58.200 0.135 0.000 1.027 14 S CB 1.356 64.588 63.200 0.054 0.000 1.043 14 S HN 0.676 nan 8.310 nan 0.000 0.530 15 L N 1.810 123.139 121.223 0.178 0.000 2.525 15 L HA 0.297 4.638 4.340 0.002 0.000 0.278 15 L C 1.551 178.469 176.870 0.080 0.000 1.218 15 L CA 0.883 55.828 54.840 0.174 0.000 0.878 15 L CB -0.255 41.863 42.059 0.098 0.000 1.127 15 L HN 1.096 nan 8.230 nan 0.000 0.492 16 G N 1.285 110.114 108.800 0.048 0.000 2.217 16 G HA2 -0.233 3.728 3.960 0.002 0.000 0.246 16 G HA3 -0.233 3.728 3.960 0.002 0.000 0.246 16 G C 0.080 174.969 174.900 -0.019 0.000 0.990 16 G CA -0.137 44.964 45.100 0.003 0.000 0.627 16 G HN 0.610 nan 8.290 nan 0.000 0.522 17 D N 1.130 121.525 120.400 -0.009 0.000 2.372 17 D HA 0.523 5.164 4.640 0.002 0.000 0.243 17 D C 0.436 176.680 176.300 -0.093 0.000 1.121 17 D CA 0.657 54.637 54.000 -0.035 0.000 0.898 17 D CB 0.992 41.789 40.800 -0.006 0.000 1.202 17 D HN 0.073 nan 8.370 nan 0.000 0.428 18 T N 0.922 115.417 114.554 -0.098 0.000 2.749 18 T HA 0.498 4.849 4.350 0.002 0.000 0.287 18 T C -0.097 174.518 174.700 -0.142 0.000 0.970 18 T CA -0.707 61.310 62.100 -0.139 0.000 0.980 18 T CB 0.819 69.617 68.868 -0.117 0.000 0.924 18 T HN 0.225 nan 8.240 nan 0.000 0.456 19 V N 0.971 120.767 119.914 -0.197 0.000 2.823 19 V HA 0.914 5.035 4.120 0.002 0.000 0.312 19 V C -0.404 175.554 176.094 -0.226 0.000 1.072 19 V CA -0.746 61.441 62.300 -0.188 0.000 0.937 19 V CB 2.295 33.999 31.823 -0.198 0.000 1.013 19 V HN 0.731 nan 8.190 nan 0.000 0.430 20 S N 3.788 119.380 115.700 -0.181 0.000 2.500 20 S HA 0.799 5.270 4.470 0.002 0.000 0.301 20 S C -0.576 173.918 174.600 -0.177 0.000 1.092 20 S CA -0.484 57.598 58.200 -0.196 0.000 1.030 20 S CB 1.360 64.478 63.200 -0.136 0.000 1.031 20 S HN 0.729 nan 8.310 nan 0.000 0.483 21 I N 2.626 123.050 120.570 -0.245 0.000 2.433 21 I HA 0.424 4.595 4.170 0.002 0.000 0.292 21 I C 0.295 176.382 176.117 -0.049 0.000 1.001 21 I CA -0.493 60.712 61.300 -0.157 0.000 1.119 21 I CB 2.205 40.062 38.000 -0.239 0.000 1.289 21 I HN 0.633 nan 8.210 nan 0.000 0.438 22 T N 1.862 116.497 114.554 0.134 0.000 2.918 22 T HA 0.596 4.947 4.350 0.002 0.000 0.286 22 T C -0.814 174.126 174.700 0.400 0.000 1.026 22 T CA -0.731 61.523 62.100 0.258 0.000 1.031 22 T CB 1.816 70.776 68.868 0.153 0.000 1.046 22 T HN 0.655 nan 8.240 nan 0.000 0.479 23 c N 2.666 121.524 118.600 0.430 0.000 2.481 23 c HA 0.683 5.254 4.570 0.002 0.000 0.324 23 c C -0.989 173.267 174.090 0.276 0.000 1.170 23 c CA -0.536 55.972 56.329 0.299 0.000 1.361 23 c CB -0.250 42.336 42.510 0.127 0.000 1.977 23 c HN 1.190 nan 8.230 nan 0.000 0.459 24 H N 3.097 122.242 119.070 0.124 0.000 2.481 24 H HA 0.643 5.200 4.556 0.002 0.000 0.333 24 H C 0.109 175.479 175.328 0.071 0.000 1.066 24 H CA 0.116 56.222 56.048 0.096 0.000 1.209 24 H CB 1.424 31.224 29.762 0.064 0.000 1.445 24 H HN 0.755 nan 8.280 nan 0.000 0.488 25 S N 2.431 117.899 115.700 -0.387 0.000 2.616 25 S HA 0.148 4.619 4.470 0.002 0.000 0.277 25 S C 1.089 175.460 174.600 -0.382 0.000 1.234 25 S CA -0.257 57.778 58.200 -0.275 0.000 1.028 25 S CB 1.475 64.573 63.200 -0.169 0.000 0.988 25 S HN 0.759 nan 8.310 nan 0.000 0.522 26 S N 0.010 115.637 115.700 -0.122 0.000 2.561 26 S HA 0.044 4.515 4.470 0.002 0.000 0.225 26 S C 0.512 175.090 174.600 -0.037 0.000 0.977 26 S CA -0.007 58.178 58.200 -0.025 0.000 0.926 26 S CB -0.814 62.403 63.200 0.029 0.000 0.769 26 S HN 0.936 nan 8.310 nan 0.000 0.533 27 Q N -0.208 119.544 119.800 -0.081 0.000 2.590 27 Q HA 0.411 4.752 4.340 0.002 0.000 0.295 27 Q C -1.921 174.036 176.000 -0.072 0.000 0.973 27 Q CA -1.048 54.722 55.803 -0.056 0.000 0.768 27 Q CB 0.361 29.082 28.738 -0.028 0.000 1.479 27 Q HN 0.017 nan 8.270 nan 0.000 0.419 28 D N 1.220 121.593 120.400 -0.044 0.000 2.531 28 D HA 0.019 4.660 4.640 0.002 0.000 0.239 28 D C 0.476 176.754 176.300 -0.036 0.000 1.144 28 D CA 0.340 54.323 54.000 -0.028 0.000 0.869 28 D CB 0.486 41.275 40.800 -0.018 0.000 1.160 28 D HN 0.591 nan 8.370 nan 0.000 0.484 29 I N -0.150 120.407 120.570 -0.021 0.000 4.081 29 I HA 0.316 4.487 4.170 0.002 0.000 0.333 29 I C 0.505 176.555 176.117 -0.110 0.000 1.413 29 I CA -0.533 60.705 61.300 -0.103 0.000 1.110 29 I CB -0.351 37.523 38.000 -0.210 0.000 1.082 29 I HN 0.275 nan 8.210 nan 0.000 0.402 30 N N 2.141 120.835 118.700 -0.010 0.000 2.727 30 N HA -0.277 4.464 4.740 0.002 0.000 0.249 30 N C 0.435 175.922 175.510 -0.039 0.000 1.048 30 N CA 1.025 54.067 53.050 -0.013 0.000 0.714 30 N CB -1.191 37.266 38.487 -0.051 0.000 0.959 30 N HN 0.635 nan 8.380 nan 0.000 0.544 31 S N -2.488 113.227 115.700 0.024 0.000 3.084 31 S HA -0.227 4.244 4.470 0.002 0.000 0.277 31 S C -0.079 174.322 174.600 -0.332 0.000 1.295 31 S CA 0.678 58.828 58.200 -0.083 0.000 1.170 31 S CB -1.137 62.092 63.200 0.048 0.000 1.412 31 S HN 0.673 nan 8.310 nan 0.000 0.669 32 N N 1.389 119.796 118.700 -0.488 0.000 3.050 32 N HA 0.372 5.113 4.740 0.002 0.000 0.289 32 N C -0.470 174.235 175.510 -1.342 0.000 1.209 32 N CA 0.371 52.866 53.050 -0.926 0.000 1.154 32 N CB 0.065 38.058 38.487 -0.823 0.000 1.444 32 N HN 0.648 nan 8.380 nan 0.000 0.529 33 I N -0.475 119.524 120.570 -0.951 0.000 2.619 33 I HA 0.514 4.686 4.170 0.002 0.000 0.292 33 I C -0.373 175.550 176.117 -0.322 0.000 1.100 33 I CA -0.766 60.078 61.300 -0.761 0.000 1.043 33 I CB 1.893 39.340 38.000 -0.923 0.000 1.239 33 I HN 0.169 nan 8.210 nan 0.000 0.420 34 G N 5.040 113.699 108.800 -0.236 0.000 2.489 34 G HA2 0.580 4.542 3.960 0.002 0.000 0.327 34 G HA3 0.580 4.542 3.960 0.002 0.000 0.327 34 G C -2.366 172.385 174.900 -0.248 0.000 1.189 34 G CA -0.512 44.554 45.100 -0.056 0.000 0.962 34 G HN 0.621 nan 8.290 nan 0.000 0.486 35 W N 0.149 121.522 121.300 0.121 0.000 2.656 35 W HA 0.650 5.310 4.660 -0.001 0.000 0.327 35 W C -0.438 176.216 176.519 0.225 0.000 1.041 35 W CA -0.650 56.806 57.345 0.184 0.000 1.229 35 W CB 2.041 31.606 29.460 0.174 0.000 1.397 35 W HN 0.205 nan 8.180 nan 0.000 0.479 36 L N 2.302 123.860 121.223 0.559 0.000 2.354 36 L HA 0.590 4.932 4.340 0.002 0.000 0.269 36 L C -0.334 176.827 176.870 0.484 0.000 1.005 36 L CA -1.240 53.890 54.840 0.484 0.000 0.819 36 L CB 1.928 44.297 42.059 0.516 0.000 1.311 36 L HN 0.370 nan 8.230 nan 0.000 0.423 37 Q N 2.603 122.562 119.800 0.265 0.000 2.333 37 Q HA 0.361 4.702 4.340 0.002 0.000 0.267 37 Q C -1.455 174.446 176.000 -0.165 0.000 1.012 37 Q CA -0.592 55.156 55.803 -0.092 0.000 0.824 37 Q CB 2.368 31.012 28.738 -0.156 0.000 1.290 37 Q HN 0.650 nan 8.270 nan 0.000 0.449 38 Q N 4.085 123.667 119.800 -0.362 0.000 2.339 38 Q HA 0.344 4.685 4.340 0.002 0.000 0.268 38 Q C -1.296 174.497 176.000 -0.345 0.000 1.027 38 Q CA -0.419 55.047 55.803 -0.562 0.000 0.759 38 Q CB 1.344 29.412 28.738 -1.116 0.000 1.244 38 Q HN 0.536 nan 8.270 nan 0.000 0.464 39 K N 3.144 123.396 120.400 -0.247 0.000 2.127 39 K HA 0.433 4.755 4.320 0.002 0.000 0.240 39 K C -2.389 174.148 176.600 -0.105 0.000 1.024 39 K CA -1.862 54.343 56.287 -0.137 0.000 0.918 39 K CB 0.436 32.888 32.500 -0.079 0.000 1.108 39 K HN 0.444 nan 8.250 nan 0.000 0.485 40 P HA -0.060 nan 4.420 nan 0.000 0.262 40 P C 0.251 177.530 177.300 -0.036 0.000 1.182 40 P CA 0.994 64.075 63.100 -0.031 0.000 0.761 40 P CB 0.366 32.059 31.700 -0.011 0.000 0.795 41 G N 2.340 111.121 108.800 -0.032 0.000 2.179 41 G HA2 -0.282 3.680 3.960 0.002 0.000 0.220 41 G HA3 -0.282 3.680 3.960 0.002 0.000 0.220 41 G C 0.703 175.580 174.900 -0.038 0.000 0.990 41 G CA 0.241 45.325 45.100 -0.027 0.000 0.646 41 G HN 0.640 nan 8.290 nan 0.000 0.517 42 K N -0.758 119.598 120.400 -0.073 0.000 3.500 42 K HA -0.204 4.117 4.320 0.002 0.000 0.313 42 K C 0.755 177.277 176.600 -0.129 0.000 1.338 42 K CA 1.047 57.272 56.287 -0.103 0.000 0.963 42 K CB -1.831 30.651 32.500 -0.030 0.000 1.267 42 K HN 1.609 nan 8.250 nan 0.000 0.448 43 S N 0.337 115.970 115.700 -0.113 0.000 2.499 43 S HA 0.491 4.962 4.470 0.002 0.000 0.275 43 S C 0.011 174.534 174.600 -0.128 0.000 1.257 43 S CA -0.717 57.449 58.200 -0.056 0.000 1.050 43 S CB 0.502 63.690 63.200 -0.020 0.000 0.937 43 S HN 0.213 nan 8.310 nan 0.000 0.490 44 F N 1.909 121.849 119.950 -0.016 0.000 2.377 44 F HA 0.600 5.124 4.527 -0.005 0.000 0.328 44 F C 0.676 176.472 175.800 -0.006 0.000 1.094 44 F CA -0.398 57.596 58.000 -0.010 0.000 1.093 44 F CB 1.576 40.564 39.000 -0.020 0.000 1.214 44 F HN 0.623 nan 8.300 nan 0.000 0.518 45 K N 1.329 121.868 120.400 0.233 0.000 2.535 45 K HA 0.538 4.859 4.320 0.002 0.000 0.251 45 K C -0.665 176.022 176.600 0.146 0.000 0.942 45 K CA -0.728 55.635 56.287 0.126 0.000 0.798 45 K CB 1.731 34.255 32.500 0.038 0.000 1.267 45 K HN 0.779 nan 8.250 nan 0.000 0.434 46 G N 3.780 112.641 108.800 0.102 0.000 2.378 46 G HA2 0.275 4.237 3.960 0.002 0.000 0.255 46 G HA3 0.275 4.237 3.960 0.002 0.000 0.255 46 G C 0.398 175.346 174.900 0.080 0.000 1.270 46 G CA -0.451 44.711 45.100 0.103 0.000 0.876 46 G HN 0.625 nan 8.290 nan 0.000 0.521 47 L N 1.995 123.291 121.223 0.122 0.000 2.445 47 L HA 0.435 4.776 4.340 0.002 0.000 0.207 47 L C 0.662 177.602 176.870 0.116 0.000 1.053 47 L CA 0.466 55.334 54.840 0.045 0.000 0.841 47 L CB 0.085 42.145 42.059 0.001 0.000 1.074 47 L HN 0.367 nan 8.230 nan 0.000 0.479 48 I N -0.748 119.954 120.570 0.220 0.000 2.769 48 I HA 0.295 4.466 4.170 0.002 0.000 0.298 48 I C -1.393 174.874 176.117 0.251 0.000 1.128 48 I CA -0.908 60.526 61.300 0.223 0.000 1.031 48 I CB 2.556 40.739 38.000 0.305 0.000 1.235 48 I HN -0.059 nan 8.210 nan 0.000 0.423 49 Y N 2.093 122.407 120.300 0.023 0.000 2.581 49 Y HA 0.536 5.088 4.550 0.004 0.000 0.345 49 Y C 0.028 175.919 175.900 -0.016 0.000 1.036 49 Y CA -1.190 56.873 58.100 -0.062 0.000 1.042 49 Y CB 0.731 39.013 38.460 -0.298 0.000 1.289 49 Y HN 0.613 nan 8.280 nan 0.000 0.471 50 H N 1.470 120.664 119.070 0.207 0.000 2.741 50 H HA -0.171 4.388 4.556 0.004 0.000 0.305 50 H C 1.462 176.761 175.328 -0.048 0.000 1.169 50 H CA 1.339 57.410 56.048 0.039 0.000 1.144 50 H CB -1.579 28.198 29.762 0.025 0.000 1.397 50 H HN 1.659 nan 8.280 nan 0.000 0.409 51 G N -1.986 106.846 108.800 0.053 0.000 2.377 51 G HA2 -0.423 3.539 3.960 0.002 0.000 0.250 51 G HA3 -0.423 3.539 3.960 0.002 0.000 0.250 51 G C 1.128 176.138 174.900 0.184 0.000 1.039 51 G CA 1.739 46.910 45.100 0.118 0.000 0.625 51 G HN 0.870 nan 8.290 nan 0.000 0.526 52 T N -0.641 113.952 114.554 0.066 0.000 3.100 52 T HA 0.225 4.576 4.350 0.002 0.000 0.255 52 T C 0.587 175.236 174.700 -0.084 0.000 0.893 52 T CA 0.863 62.977 62.100 0.023 0.000 0.882 52 T CB -0.019 68.867 68.868 0.029 0.000 1.266 52 T HN 0.474 nan 8.240 nan 0.000 0.528 53 N N 1.853 120.382 118.700 -0.285 0.000 2.513 53 N HA 0.390 5.131 4.740 0.002 0.000 0.268 53 N C -1.225 174.086 175.510 -0.332 0.000 1.180 53 N CA -0.438 52.327 53.050 -0.474 0.000 0.948 53 N CB 0.708 38.526 38.487 -1.116 0.000 1.083 53 N HN 0.112 nan 8.380 nan 0.000 0.455 54 L N 2.405 123.567 121.223 -0.101 0.000 2.331 54 L HA 0.158 4.499 4.340 0.002 0.000 0.278 54 L C 0.615 177.580 176.870 0.158 0.000 1.106 54 L CA 0.096 54.957 54.840 0.036 0.000 0.824 54 L CB 0.402 42.486 42.059 0.041 0.000 1.142 54 L HN 0.517 nan 8.230 nan 0.000 0.443 55 D N 1.707 122.214 120.400 0.178 0.000 2.371 55 D HA 0.009 4.651 4.640 0.002 0.000 0.242 55 D C -0.479 175.864 176.300 0.071 0.000 1.218 55 D CA -0.255 53.833 54.000 0.147 0.000 0.945 55 D CB 0.653 41.503 40.800 0.083 0.000 1.137 55 D HN 0.422 nan 8.370 nan 0.000 0.464 56 D N 1.007 121.431 120.400 0.040 0.000 2.493 56 D HA -0.017 4.624 4.640 0.002 0.000 0.240 56 D C 0.698 177.006 176.300 0.013 0.000 1.142 56 D CA 0.776 54.791 54.000 0.025 0.000 0.872 56 D CB 0.402 41.207 40.800 0.009 0.000 1.173 56 D HN 0.380 nan 8.370 nan 0.000 0.467 57 E N -1.268 118.942 120.200 0.017 0.000 3.801 57 E HA -0.181 4.170 4.350 0.002 0.000 0.319 57 E C -0.426 176.176 176.600 0.003 0.000 0.784 57 E CA 0.195 56.602 56.400 0.012 0.000 1.183 57 E CB -0.986 28.718 29.700 0.007 0.000 1.601 57 E HN 0.200 nan 8.360 nan 0.000 0.441 58 V N 2.583 122.492 119.914 -0.008 0.000 2.470 58 V HA 0.171 4.292 4.120 0.002 0.000 0.276 58 V C -1.117 175.001 176.094 0.039 0.000 1.040 58 V CA -0.806 61.466 62.300 -0.046 0.000 1.008 58 V CB 0.195 31.964 31.823 -0.091 0.000 0.990 58 V HN 0.039 nan 8.190 nan 0.000 0.477 59 P HA 0.172 nan 4.420 nan 0.000 0.272 59 P C 0.632 178.062 177.300 0.216 0.000 1.223 59 P CA -0.232 62.966 63.100 0.164 0.000 0.784 59 P CB 0.901 32.722 31.700 0.202 0.000 0.923 60 S N 1.040 116.814 115.700 0.124 0.000 2.537 60 S HA -0.085 4.387 4.470 0.002 0.000 0.240 60 S C 1.707 176.342 174.600 0.059 0.000 0.981 60 S CA 0.511 58.763 58.200 0.087 0.000 0.948 60 S CB -0.486 62.740 63.200 0.044 0.000 0.759 60 S HN 0.449 nan 8.310 nan 0.000 0.531 61 R N 0.250 120.781 120.500 0.051 0.000 2.117 61 R HA -0.091 4.251 4.340 0.002 0.000 0.243 61 R C -0.116 176.041 176.300 -0.238 0.000 1.143 61 R CA 0.870 56.896 56.100 -0.123 0.000 0.968 61 R CB -0.386 29.774 30.300 -0.233 0.000 0.863 61 R HN 0.364 nan 8.270 nan 0.000 0.444 62 F N 1.167 121.078 119.950 -0.066 0.000 2.420 62 F HA 0.129 4.660 4.527 0.007 0.000 0.352 62 F C 0.715 176.463 175.800 -0.087 0.000 1.108 62 F CA -0.456 57.487 58.000 -0.094 0.000 1.162 62 F CB 1.215 40.182 39.000 -0.054 0.000 1.118 62 F HN -0.052 nan 8.300 nan 0.000 0.510 63 S N 1.570 117.273 115.700 0.004 0.000 2.661 63 S HA 0.979 5.450 4.470 0.002 0.000 0.285 63 S C -0.574 173.989 174.600 -0.061 0.000 1.138 63 S CA -0.876 57.314 58.200 -0.017 0.000 0.855 63 S CB 1.967 65.141 63.200 -0.043 0.000 1.136 63 S HN 0.886 nan 8.310 nan 0.000 0.484 64 G N -0.520 108.270 108.800 -0.016 0.000 2.659 64 G HA2 0.705 4.667 3.960 0.002 0.000 0.296 64 G HA3 0.705 4.667 3.960 0.002 0.000 0.296 64 G C -1.264 173.676 174.900 0.066 0.000 1.369 64 G CA -0.595 44.516 45.100 0.018 0.000 0.937 64 G HN 0.949 nan 8.290 nan 0.000 0.485 65 S N -1.276 114.493 115.700 0.114 0.000 2.643 65 S HA 0.952 5.423 4.470 0.002 0.000 0.270 65 S C -0.189 174.512 174.600 0.167 0.000 1.166 65 S CA 0.560 58.830 58.200 0.116 0.000 0.815 65 S CB 1.558 64.781 63.200 0.037 0.000 1.139 65 S HN 2.503 nan 8.310 nan 0.000 0.472 66 G N 0.757 109.591 108.800 0.058 0.000 2.369 66 G HA2 0.471 4.432 3.960 0.002 0.000 0.307 66 G HA3 0.471 4.432 3.960 0.002 0.000 0.307 66 G C -0.887 173.812 174.900 -0.335 0.000 1.327 66 G CA 0.321 45.286 45.100 -0.225 0.000 0.963 66 G HN 1.901 nan 8.290 nan 0.000 0.590 67 S N -1.666 113.624 115.700 -0.683 0.000 2.611 67 S HA 0.891 5.362 4.470 0.002 0.000 0.268 67 S C 1.143 175.498 174.600 -0.409 0.000 1.156 67 S CA 0.752 58.727 58.200 -0.376 0.000 0.817 67 S CB 1.149 64.270 63.200 -0.132 0.000 1.122 67 S HN 2.991 nan 8.310 nan 0.000 0.466 68 G N 1.763 110.497 108.800 -0.111 0.000 2.815 68 G HA2 -0.083 3.878 3.960 0.002 0.000 0.326 68 G HA3 -0.083 3.878 3.960 0.002 0.000 0.326 68 G C 0.852 175.742 174.900 -0.017 0.000 1.191 68 G CA 1.538 46.603 45.100 -0.058 0.000 0.965 68 G HN 2.184 nan 8.290 nan 0.000 0.564 69 A N -0.424 122.327 122.820 -0.115 0.000 2.585 69 A HA 0.544 4.866 4.320 0.002 0.000 0.266 69 A C 0.110 177.611 177.584 -0.139 0.000 1.178 69 A CA 0.920 52.885 52.037 -0.120 0.000 0.966 69 A CB 0.612 19.457 19.000 -0.258 0.000 1.170 69 A HN 0.456 nan 8.150 nan 0.000 0.558 70 D N -0.275 119.944 120.400 -0.302 0.000 2.620 70 D HA 0.526 5.167 4.640 0.002 0.000 0.252 70 D C -1.660 174.361 176.300 -0.466 0.000 1.207 70 D CA 0.179 54.075 54.000 -0.174 0.000 0.884 70 D CB 1.266 42.040 40.800 -0.044 0.000 1.262 70 D HN 0.249 nan 8.370 nan 0.000 0.552 71 Y N -0.067 120.307 120.300 0.123 0.000 2.545 71 Y HA 0.484 5.036 4.550 0.003 0.000 0.348 71 Y C 0.262 176.330 175.900 0.281 0.000 1.002 71 Y CA -0.719 57.494 58.100 0.189 0.000 1.039 71 Y CB 2.351 40.933 38.460 0.204 0.000 1.271 71 Y HN 0.071 nan 8.280 nan 0.000 0.467 72 S N 1.711 117.638 115.700 0.379 0.000 2.548 72 S HA 0.632 5.103 4.470 0.002 0.000 0.286 72 S C -1.935 172.595 174.600 -0.118 0.000 1.098 72 S CA -0.595 57.690 58.200 0.141 0.000 0.930 72 S CB 1.669 64.880 63.200 0.019 0.000 1.070 72 S HN 0.499 nan 8.310 nan 0.000 0.480 73 L N 2.901 123.757 121.223 -0.611 0.000 2.313 73 L HA 0.734 5.076 4.340 0.002 0.000 0.283 73 L C -0.689 175.867 176.870 -0.524 0.000 1.013 73 L CA 0.335 54.646 54.840 -0.881 0.000 0.816 73 L CB 1.583 42.600 42.059 -1.736 0.000 1.236 73 L HN 0.594 nan 8.230 nan 0.000 0.419 74 T N 6.416 120.747 114.554 -0.372 0.000 2.807 74 T HA 0.630 4.981 4.350 0.002 0.000 0.279 74 T C -0.349 174.127 174.700 -0.374 0.000 0.993 74 T CA -0.109 61.801 62.100 -0.316 0.000 0.970 74 T CB 1.008 69.749 68.868 -0.212 0.000 0.950 74 T HN 0.458 nan 8.240 nan 0.000 0.441 75 I N 2.502 122.801 120.570 -0.452 0.000 2.390 75 I HA 0.329 4.500 4.170 0.002 0.000 0.283 75 I C 0.249 176.107 176.117 -0.430 0.000 1.016 75 I CA -0.604 60.327 61.300 -0.615 0.000 1.151 75 I CB 1.446 38.958 38.000 -0.813 0.000 1.293 75 I HN 0.474 nan 8.210 nan 0.000 0.458 76 S N 3.257 118.742 115.700 -0.358 0.000 2.562 76 S HA 0.261 4.732 4.470 0.002 0.000 0.275 76 S C 0.393 174.866 174.600 -0.213 0.000 1.281 76 S CA -0.532 57.529 58.200 -0.232 0.000 1.045 76 S CB 1.217 64.318 63.200 -0.165 0.000 0.962 76 S HN 0.739 nan 8.310 nan 0.000 0.503 77 S N 1.199 116.810 115.700 -0.148 0.000 3.386 77 S HA -0.156 4.315 4.470 0.002 0.000 0.403 77 S C 0.135 174.664 174.600 -0.119 0.000 0.893 77 S CA -0.090 58.048 58.200 -0.104 0.000 1.336 77 S CB -1.622 61.535 63.200 -0.072 0.000 0.925 77 S HN 0.617 nan 8.310 nan 0.000 0.589 78 L N 1.220 122.359 121.223 -0.140 0.000 2.559 78 L HA 0.083 4.425 4.340 0.002 0.000 0.282 78 L C 1.002 177.866 176.870 -0.011 0.000 1.232 78 L CA 0.900 55.641 54.840 -0.164 0.000 0.885 78 L CB 0.251 42.165 42.059 -0.243 0.000 1.131 78 L HN 0.547 nan 8.230 nan 0.000 0.498 79 E N 0.552 120.758 120.200 0.009 0.000 2.249 79 E HA 0.153 4.504 4.350 0.002 0.000 0.263 79 E C 0.519 177.261 176.600 0.237 0.000 0.950 79 E CA -0.334 56.130 56.400 0.107 0.000 0.827 79 E CB 1.967 31.711 29.700 0.073 0.000 1.220 79 E HN 0.543 nan 8.360 nan 0.000 0.411 80 S N 1.185 117.018 115.700 0.222 0.000 2.374 80 S HA -0.234 4.237 4.470 0.002 0.000 0.227 80 S C 1.207 175.980 174.600 0.288 0.000 1.037 80 S CA 2.144 60.496 58.200 0.253 0.000 1.024 80 S CB -0.176 63.085 63.200 0.101 0.000 0.861 80 S HN 0.488 nan 8.310 nan 0.000 0.456 81 E N 1.170 121.485 120.200 0.192 0.000 2.268 81 E HA -0.053 4.298 4.350 0.002 0.000 0.195 81 E C 1.526 178.246 176.600 0.200 0.000 0.995 81 E CA 1.173 57.672 56.400 0.165 0.000 0.836 81 E CB -0.256 29.520 29.700 0.126 0.000 0.763 81 E HN 0.574 nan 8.360 nan 0.000 0.491 82 D N -0.183 120.337 120.400 0.201 0.000 2.348 82 D HA -0.067 4.575 4.640 0.002 0.000 0.216 82 D C -0.276 176.075 176.300 0.085 0.000 0.970 82 D CA 0.395 54.497 54.000 0.170 0.000 0.889 82 D CB -0.125 40.645 40.800 -0.050 0.000 0.912 82 D HN 0.171 nan 8.370 nan 0.000 0.524 83 F N 1.090 121.129 119.950 0.148 0.000 2.462 83 F HA 0.397 4.925 4.527 0.001 0.000 0.360 83 F C 0.903 176.750 175.800 0.078 0.000 1.134 83 F CA -0.242 57.834 58.000 0.127 0.000 1.148 83 F CB 0.460 39.501 39.000 0.068 0.000 1.147 83 F HN -0.167 nan 8.300 nan 0.000 0.550 84 A N 2.333 125.256 122.820 0.173 0.000 2.493 84 A HA 0.572 4.893 4.320 0.002 0.000 0.300 84 A C -1.635 175.881 177.584 -0.113 0.000 1.152 84 A CA -1.067 50.934 52.037 -0.060 0.000 0.643 84 A CB 0.922 19.746 19.000 -0.294 0.000 1.316 84 A HN 0.345 nan 8.150 nan 0.000 0.469 85 D N 0.124 120.392 120.400 -0.220 0.000 2.210 85 D HA 0.606 5.247 4.640 0.002 0.000 0.249 85 D C -1.388 174.693 176.300 -0.364 0.000 1.062 85 D CA 0.828 54.722 54.000 -0.177 0.000 0.891 85 D CB 0.821 41.581 40.800 -0.066 0.000 1.186 85 D HN 0.347 nan 8.370 nan 0.000 0.432 86 Y N 0.714 120.964 120.300 -0.083 0.000 2.446 86 Y HA 0.449 5.001 4.550 0.004 0.000 0.345 86 Y C -0.667 175.207 175.900 -0.043 0.000 0.984 86 Y CA -0.880 57.274 58.100 0.090 0.000 1.058 86 Y CB 1.565 40.113 38.460 0.147 0.000 1.220 86 Y HN 0.241 nan 8.280 nan 0.000 0.455 87 Y N 1.092 121.719 120.300 0.544 0.000 2.457 87 Y HA 0.501 5.052 4.550 0.002 0.000 0.343 87 Y C -0.090 175.990 175.900 0.300 0.000 0.994 87 Y CA -1.473 56.883 58.100 0.426 0.000 1.031 87 Y CB 1.396 40.099 38.460 0.404 0.000 1.246 87 Y HN 0.786 nan 8.280 nan 0.000 0.449 88 c N 1.279 119.930 118.600 0.086 0.000 2.443 88 c HA 0.899 5.470 4.570 0.002 0.000 0.369 88 c C -0.052 173.904 174.090 -0.222 0.000 1.241 88 c CA -1.016 54.986 56.329 -0.545 0.000 2.413 88 c CB 0.990 42.867 42.510 -1.055 0.000 2.451 88 c HN 0.741 nan 8.230 nan 0.000 0.595 89 V N 3.033 122.692 119.914 -0.426 0.000 2.817 89 V HA 0.573 4.694 4.120 0.002 0.000 0.303 89 V C -1.138 174.639 176.094 -0.529 0.000 1.151 89 V CA -0.072 61.920 62.300 -0.513 0.000 0.929 89 V CB 2.102 33.540 31.823 -0.641 0.000 1.030 89 V HN 1.207 nan 8.190 nan 0.000 0.427 90 Q N 5.627 125.115 119.800 -0.520 0.000 2.241 90 Q HA 0.551 4.892 4.340 0.002 0.000 0.254 90 Q C -0.774 174.873 176.000 -0.590 0.000 0.917 90 Q CA -0.211 55.249 55.803 -0.571 0.000 0.919 90 Q CB 1.284 29.764 28.738 -0.429 0.000 1.237 90 Q HN 0.920 nan 8.270 nan 0.000 0.434 91 Y N -0.022 119.863 120.300 -0.691 0.000 2.716 91 Y HA 0.724 5.277 4.550 0.005 0.000 0.260 91 Y C 0.988 176.559 175.900 -0.548 0.000 1.141 91 Y CA -0.458 56.987 58.100 -1.092 0.000 1.168 91 Y CB -0.082 37.448 38.460 -1.551 0.000 1.189 91 Y HN 0.679 nan 8.280 nan 0.000 0.549 92 A N 0.066 122.625 122.820 -0.434 0.000 1.970 92 A HA 0.047 4.368 4.320 0.002 0.000 0.216 92 A C 0.888 178.402 177.584 -0.117 0.000 1.170 92 A CA 0.948 52.836 52.037 -0.248 0.000 0.645 92 A CB 0.028 18.876 19.000 -0.253 0.000 0.816 92 A HN 0.558 nan 8.150 nan 0.000 0.447 93 Q N -1.564 118.185 119.800 -0.086 0.000 2.345 93 Q HA 0.548 4.889 4.340 0.002 0.000 0.275 93 Q C -1.773 174.235 176.000 0.014 0.000 1.063 93 Q CA -0.752 55.043 55.803 -0.013 0.000 0.819 93 Q CB 1.613 30.359 28.738 0.014 0.000 1.356 93 Q HN 0.335 nan 8.270 nan 0.000 0.418 94 F N 3.507 123.532 119.950 0.126 0.000 2.443 94 F HA 0.334 4.861 4.527 0.000 0.000 0.353 94 F C -1.446 174.350 175.800 -0.008 0.000 1.101 94 F CA -1.192 56.796 58.000 -0.019 0.000 1.226 94 F CB 0.288 39.209 39.000 -0.131 0.000 1.140 94 F HN 0.351 nan 8.300 nan 0.000 0.557 95 P HA 0.052 nan 4.420 nan 0.000 0.278 95 P C -0.936 176.442 177.300 0.130 0.000 1.238 95 P CA -0.546 62.623 63.100 0.114 0.000 0.794 95 P CB 0.602 32.349 31.700 0.078 0.000 0.955 96 W N 1.791 123.068 121.300 -0.038 0.000 2.193 96 W HA 0.258 4.917 4.660 -0.001 0.000 0.338 96 W C 0.869 177.286 176.519 -0.170 0.000 1.310 96 W CA 0.080 57.316 57.345 -0.181 0.000 1.243 96 W CB -0.529 28.802 29.460 -0.215 0.000 1.165 96 W HN 0.363 nan 8.180 nan 0.000 0.566 97 T N -0.197 114.319 114.554 -0.063 0.000 2.883 97 T HA 0.805 5.156 4.350 0.002 0.000 0.296 97 T C -1.174 173.363 174.700 -0.271 0.000 1.117 97 T CA -0.832 61.241 62.100 -0.044 0.000 1.006 97 T CB 1.884 70.772 68.868 0.034 0.000 1.191 97 T HN 0.045 nan 8.240 nan 0.000 0.508 98 F N -0.052 119.914 119.950 0.026 0.000 2.546 98 F HA 0.693 5.220 4.527 0.000 0.000 0.320 98 F C 1.165 177.006 175.800 0.067 0.000 1.076 98 F CA -0.675 57.343 58.000 0.030 0.000 0.928 98 F CB 1.868 40.888 39.000 0.034 0.000 1.189 98 F HN 1.044 nan 8.300 nan 0.000 0.465 99 G N 0.257 109.213 108.800 0.261 0.000 2.699 99 G HA2 0.342 4.303 3.960 0.002 0.000 0.246 99 G HA3 0.342 4.303 3.960 0.002 0.000 0.246 99 G C 0.994 176.094 174.900 0.334 0.000 1.219 99 G CA -0.138 45.101 45.100 0.231 0.000 0.866 99 G HN 0.965 nan 8.290 nan 0.000 0.572 100 G N -1.142 107.801 108.800 0.237 0.000 2.598 100 G HA2 0.472 4.433 3.960 0.002 0.000 0.215 100 G HA3 0.472 4.433 3.960 0.002 0.000 0.215 100 G C 0.996 176.012 174.900 0.194 0.000 1.131 100 G CA 0.931 46.167 45.100 0.227 0.000 0.785 100 G HN 2.002 nan 8.290 nan 0.000 0.539 101 G N -1.958 106.872 108.800 0.049 0.000 2.663 101 G HA2 0.198 4.159 3.960 0.002 0.000 0.686 101 G HA3 0.198 4.159 3.960 0.002 0.000 0.686 101 G C -0.638 174.170 174.900 -0.154 0.000 1.246 101 G CA -0.384 44.461 45.100 -0.426 0.000 0.795 101 G HN 0.664 nan 8.290 nan 0.000 0.627 102 T N 1.349 115.814 114.554 -0.149 0.000 2.881 102 T HA 0.533 4.884 4.350 0.002 0.000 0.291 102 T C -0.021 174.709 174.700 0.051 0.000 0.990 102 T CA -0.634 61.477 62.100 0.018 0.000 0.976 102 T CB 1.726 70.651 68.868 0.095 0.000 0.970 102 T HN 0.719 nan 8.240 nan 0.000 0.438 103 K N 3.611 124.047 120.400 0.060 0.000 2.253 103 K HA 0.484 4.805 4.320 0.002 0.000 0.277 103 K C -1.042 175.648 176.600 0.151 0.000 1.053 103 K CA -0.739 55.607 56.287 0.098 0.000 0.892 103 K CB 0.456 33.005 32.500 0.082 0.000 1.102 103 K HN 0.297 nan 8.250 nan 0.000 0.469 104 L N 4.561 125.911 121.223 0.212 0.000 2.257 104 L HA 0.304 4.645 4.340 0.002 0.000 0.290 104 L C -0.433 176.692 176.870 0.425 0.000 1.044 104 L CA 0.271 55.264 54.840 0.255 0.000 0.810 104 L CB 1.288 43.447 42.059 0.167 0.000 1.193 104 L HN 0.677 nan 8.230 nan 0.000 0.425 105 E N 3.164 123.617 120.200 0.421 0.000 2.277 105 E HA 0.488 4.839 4.350 0.002 0.000 0.266 105 E C -1.018 175.725 176.600 0.238 0.000 0.901 105 E CA -1.053 55.553 56.400 0.342 0.000 0.782 105 E CB 2.329 32.193 29.700 0.273 0.000 1.228 105 E HN 0.273 nan 8.360 nan 0.000 0.424 106 I N 2.173 122.628 120.570 -0.191 0.000 2.416 106 I HA 0.101 4.272 4.170 0.002 0.000 0.288 106 I C 0.547 176.578 176.117 -0.143 0.000 1.051 106 I CA 0.049 61.068 61.300 -0.469 0.000 1.375 106 I CB 0.237 37.780 38.000 -0.761 0.000 1.407 106 I HN 0.227 nan 8.210 nan 0.000 0.516 107 K N 6.260 126.618 120.400 -0.068 0.000 2.295 107 K HA 0.430 4.751 4.320 0.002 0.000 0.270 107 K C -0.131 176.308 176.600 -0.268 0.000 1.011 107 K CA -0.253 56.010 56.287 -0.040 0.000 0.953 107 K CB 0.679 33.201 32.500 0.038 0.000 0.956 107 K HN 0.591 nan 8.250 nan 0.000 0.477 108 R N 1.146 121.351 120.500 -0.491 0.000 2.752 108 R HA 0.427 4.769 4.340 0.002 0.000 0.271 108 R C -1.535 174.509 176.300 -0.426 0.000 1.026 108 R CA -0.747 54.976 56.100 -0.628 0.000 0.901 108 R CB 1.575 31.233 30.300 -1.069 0.000 1.243 108 R HN 0.727 nan 8.270 nan 0.000 0.463 109 A N 1.266 123.941 122.820 -0.241 0.000 2.351 109 A HA 0.239 4.561 4.320 0.002 0.000 0.257 109 A C -0.657 176.962 177.584 0.059 0.000 1.087 109 A CA -0.209 51.794 52.037 -0.058 0.000 0.798 109 A CB 0.188 19.163 19.000 -0.042 0.000 1.033 109 A HN 0.629 nan 8.150 nan 0.000 0.488 110 D N 0.327 120.817 120.400 0.151 0.000 2.443 110 D HA 0.453 5.094 4.640 0.002 0.000 0.239 110 D C 0.065 176.428 176.300 0.105 0.000 1.136 110 D CA 1.517 55.632 54.000 0.191 0.000 0.879 110 D CB 0.904 41.765 40.800 0.102 0.000 1.195 110 D HN 0.768 nan 8.370 nan 0.000 0.443 111 A N 1.173 124.058 122.820 0.108 0.000 2.459 111 A HA 0.691 5.012 4.320 0.002 0.000 0.296 111 A C -0.613 176.976 177.584 0.008 0.000 1.039 111 A CA -0.690 51.391 52.037 0.073 0.000 0.698 111 A CB 1.458 20.537 19.000 0.131 0.000 1.261 111 A HN 0.540 nan 8.150 nan 0.000 0.405 112 A N 3.724 126.541 122.820 -0.006 0.000 2.388 112 A HA 0.728 5.049 4.320 0.002 0.000 0.257 112 A C -2.172 175.495 177.584 0.138 0.000 1.095 112 A CA -1.308 50.726 52.037 -0.005 0.000 0.791 112 A CB -0.341 18.654 19.000 -0.008 0.000 1.029 112 A HN 0.608 nan 8.150 nan 0.000 0.489 113 P HA 0.174 nan 4.420 nan 0.000 0.272 113 P C -0.421 176.974 177.300 0.158 0.000 1.223 113 P CA 0.115 63.380 63.100 0.275 0.000 0.784 113 P CB 0.516 32.326 31.700 0.183 0.000 0.923 114 T N 1.502 116.157 114.554 0.169 0.000 2.767 114 T HA 0.346 4.697 4.350 0.002 0.000 0.284 114 T C 0.025 174.795 174.700 0.118 0.000 0.973 114 T CA -0.355 61.813 62.100 0.113 0.000 0.996 114 T CB 0.558 69.489 68.868 0.104 0.000 0.927 114 T HN 0.086 nan 8.240 nan 0.000 0.456 115 V N 2.893 122.847 119.914 0.067 0.000 2.459 115 V HA 0.672 4.793 4.120 0.002 0.000 0.295 115 V C 0.117 176.218 176.094 0.011 0.000 1.029 115 V CA -0.648 61.675 62.300 0.038 0.000 0.874 115 V CB 1.883 33.691 31.823 -0.025 0.000 0.985 115 V HN 0.864 nan 8.190 nan 0.000 0.438 116 S N 4.512 120.222 115.700 0.017 0.000 2.733 116 S HA 0.629 5.101 4.470 0.002 0.000 0.294 116 S C -0.898 173.499 174.600 -0.338 0.000 1.149 116 S CA -0.380 57.755 58.200 -0.109 0.000 1.034 116 S CB 0.916 64.235 63.200 0.199 0.000 1.015 116 S HN 0.674 nan 8.310 nan 0.000 0.486 117 I N 4.534 124.784 120.570 -0.533 0.000 2.525 117 I HA 0.693 4.865 4.170 0.002 0.000 0.301 117 I C -1.710 173.914 176.117 -0.821 0.000 0.992 117 I CA -0.907 60.153 61.300 -0.399 0.000 1.162 117 I CB 0.862 38.843 38.000 -0.031 0.000 1.332 117 I HN 0.584 nan 8.210 nan 0.000 0.458 118 F N 6.296 126.237 119.950 -0.016 0.000 2.574 118 F HA 0.519 5.048 4.527 0.003 0.000 0.313 118 F C -2.409 173.256 175.800 -0.223 0.000 1.130 118 F CA -2.044 55.862 58.000 -0.155 0.000 0.936 118 F CB 1.448 40.355 39.000 -0.156 0.000 1.219 118 F HN 0.255 nan 8.300 nan 0.000 0.445 119 P HA 0.266 nan 4.420 nan 0.000 0.276 119 P C -2.586 174.591 177.300 -0.206 0.000 1.252 119 P CA -1.501 61.348 63.100 -0.419 0.000 0.802 119 P CB -0.026 31.242 31.700 -0.719 0.000 1.035 120 P HA -0.003 nan 4.420 nan 0.000 0.266 120 P C -0.110 177.073 177.300 -0.195 0.000 1.195 120 P CA 0.222 63.146 63.100 -0.294 0.000 0.768 120 P CB 0.093 31.469 31.700 -0.540 0.000 0.838 121 S N 1.077 116.688 115.700 -0.149 0.000 2.576 121 S HA 0.095 4.566 4.470 0.002 0.000 0.276 121 S C 1.381 175.929 174.600 -0.087 0.000 1.339 121 S CA -0.324 57.816 58.200 -0.100 0.000 1.039 121 S CB 0.308 63.458 63.200 -0.083 0.000 0.902 121 S HN 0.369 nan 8.310 nan 0.000 0.516 122 S N 2.017 117.684 115.700 -0.055 0.000 2.383 122 S HA -0.149 4.322 4.470 0.002 0.000 0.229 122 S C 1.945 176.523 174.600 -0.037 0.000 1.030 122 S CA 1.482 59.662 58.200 -0.034 0.000 1.002 122 S CB -0.539 62.651 63.200 -0.017 0.000 0.829 122 S HN 0.856 nan 8.310 nan 0.000 0.467 123 E N 1.384 121.560 120.200 -0.040 0.000 2.065 123 E HA -0.301 4.050 4.350 0.002 0.000 0.201 123 E C 2.174 178.747 176.600 -0.045 0.000 1.016 123 E CA 1.382 57.759 56.400 -0.038 0.000 0.818 123 E CB -0.462 29.214 29.700 -0.040 0.000 0.749 123 E HN 0.637 nan 8.360 nan 0.000 0.453 124 Q N 0.545 120.306 119.800 -0.065 0.000 2.123 124 Q HA -0.065 4.276 4.340 0.002 0.000 0.199 124 Q C 2.445 178.401 176.000 -0.072 0.000 0.966 124 Q CA 0.512 56.270 55.803 -0.075 0.000 0.845 124 Q CB 0.029 28.704 28.738 -0.104 0.000 0.907 124 Q HN 0.257 nan 8.270 nan 0.000 0.439 125 L N 0.122 121.299 121.223 -0.076 0.000 2.353 125 L HA -0.145 4.196 4.340 0.002 0.000 0.220 125 L C 2.133 178.990 176.870 -0.021 0.000 1.133 125 L CA 1.052 55.861 54.840 -0.052 0.000 0.798 125 L CB -0.248 41.789 42.059 -0.037 0.000 0.922 125 L HN 0.258 nan 8.230 nan 0.000 0.445 126 T N -1.329 113.212 114.554 -0.023 0.000 2.896 126 T HA -0.112 4.239 4.350 0.002 0.000 0.263 126 T C 2.037 176.729 174.700 -0.014 0.000 1.050 126 T CA 1.414 63.506 62.100 -0.013 0.000 1.140 126 T CB -0.097 68.763 68.868 -0.013 0.000 0.877 126 T HN 0.510 nan 8.240 nan 0.000 0.457 127 S N 0.524 116.211 115.700 -0.022 0.000 2.515 127 S HA 0.285 4.757 4.470 0.002 0.000 0.231 127 S C 1.848 176.438 174.600 -0.018 0.000 0.987 127 S CA 0.705 58.893 58.200 -0.020 0.000 0.936 127 S CB -0.286 62.898 63.200 -0.026 0.000 0.766 127 S HN 0.729 nan 8.310 nan 0.000 0.528 128 G N -0.313 108.477 108.800 -0.018 0.000 2.163 128 G HA2 0.026 3.988 3.960 0.002 0.000 0.213 128 G HA3 0.026 3.988 3.960 0.002 0.000 0.213 128 G C 0.220 175.109 174.900 -0.019 0.000 0.991 128 G CA -0.317 44.777 45.100 -0.010 0.000 0.653 128 G HN 1.100 nan 8.290 nan 0.000 0.518 129 G N -0.888 107.887 108.800 -0.042 0.000 2.511 129 G HA2 0.902 4.864 3.960 0.002 0.000 0.318 129 G HA3 0.902 4.864 3.960 0.002 0.000 0.318 129 G C -0.455 174.372 174.900 -0.122 0.000 1.210 129 G CA -0.137 44.924 45.100 -0.065 0.000 0.969 129 G HN 1.663 nan 8.290 nan 0.000 0.484 130 A N 0.510 123.232 122.820 -0.163 0.000 2.530 130 A HA 0.690 5.011 4.320 0.002 0.000 0.279 130 A C -0.378 177.026 177.584 -0.300 0.000 1.109 130 A CA -0.440 51.405 52.037 -0.321 0.000 0.763 130 A CB 1.124 19.844 19.000 -0.467 0.000 1.257 130 A HN 0.707 nan 8.150 nan 0.000 0.424 131 S N 1.006 116.536 115.700 -0.283 0.000 2.437 131 S HA 0.596 5.067 4.470 0.002 0.000 0.305 131 S C -0.125 174.324 174.600 -0.252 0.000 1.109 131 S CA -0.485 57.570 58.200 -0.243 0.000 1.099 131 S CB 1.437 64.534 63.200 -0.171 0.000 1.004 131 S HN 0.643 nan 8.310 nan 0.000 0.475 132 V N 4.022 123.775 119.914 -0.268 0.000 2.398 132 V HA 0.507 4.628 4.120 0.002 0.000 0.286 132 V C -0.186 175.869 176.094 -0.065 0.000 1.026 132 V CA -0.651 61.568 62.300 -0.135 0.000 0.868 132 V CB 1.439 33.198 31.823 -0.107 0.000 0.982 132 V HN 0.653 nan 8.190 nan 0.000 0.443 133 V N 3.460 123.457 119.914 0.138 0.000 2.581 133 V HA 0.501 4.623 4.120 0.002 0.000 0.303 133 V C -0.310 175.955 176.094 0.284 0.000 1.041 133 V CA -0.509 61.871 62.300 0.132 0.000 0.907 133 V CB 1.922 33.662 31.823 -0.137 0.000 0.994 133 V HN 1.001 nan 8.190 nan 0.000 0.442 134 c N 5.745 124.472 118.600 0.210 0.000 2.381 134 c HA 0.686 5.257 4.570 0.002 0.000 0.328 134 c C -0.820 173.281 174.090 0.017 0.000 1.190 134 c CA -0.692 55.678 56.329 0.068 0.000 1.369 134 c CB -0.348 42.121 42.510 -0.067 0.000 2.029 134 c HN 0.657 nan 8.230 nan 0.000 0.448 135 F N 5.909 126.000 119.950 0.234 0.000 2.404 135 F HA 0.640 5.169 4.527 0.003 0.000 0.345 135 F C 0.055 175.916 175.800 0.102 0.000 1.110 135 F CA -0.828 57.274 58.000 0.170 0.000 1.130 135 F CB 1.110 40.248 39.000 0.231 0.000 1.129 135 F HN 0.283 nan 8.300 nan 0.000 0.500 136 L N 4.894 126.296 121.223 0.299 0.000 2.345 136 L HA 0.429 4.770 4.340 0.002 0.000 0.274 136 L C -0.654 176.443 176.870 0.379 0.000 0.999 136 L CA -0.367 54.616 54.840 0.238 0.000 0.849 136 L CB 0.737 42.850 42.059 0.090 0.000 1.220 136 L HN 0.412 nan 8.230 nan 0.000 0.422 137 N N 2.091 120.984 118.700 0.322 0.000 2.314 137 N HA 0.430 5.172 4.740 0.002 0.000 0.304 137 N C -0.606 175.037 175.510 0.221 0.000 1.073 137 N CA -0.917 52.268 53.050 0.224 0.000 0.822 137 N CB 1.363 39.920 38.487 0.116 0.000 1.280 137 N HN 0.387 nan 8.380 nan 0.000 0.489 138 N N -0.054 118.684 118.700 0.062 0.000 2.648 138 N HA -0.200 4.542 4.740 0.002 0.000 0.265 138 N C -1.440 174.169 175.510 0.164 0.000 1.100 138 N CA 0.683 53.748 53.050 0.025 0.000 0.715 138 N CB -1.547 36.958 38.487 0.030 0.000 0.881 138 N HN 0.502 nan 8.380 nan 0.000 0.548 139 F N -1.902 118.188 119.950 0.234 0.000 2.579 139 F HA 0.843 5.372 4.527 0.003 0.000 0.324 139 F C -0.458 175.619 175.800 0.461 0.000 1.058 139 F CA -1.425 56.761 58.000 0.310 0.000 0.944 139 F CB 1.492 40.740 39.000 0.413 0.000 1.245 139 F HN 0.034 nan 8.300 nan 0.000 0.477 140 Y N 2.469 123.074 120.300 0.507 0.000 2.442 140 Y HA 0.529 5.079 4.550 0.001 0.000 0.330 140 Y C -2.920 173.209 175.900 0.382 0.000 1.100 140 Y CA -2.172 56.193 58.100 0.441 0.000 1.034 140 Y CB 2.565 41.160 38.460 0.225 0.000 1.285 140 Y HN 0.508 nan 8.280 nan 0.000 0.440 141 P HA 0.180 nan 4.420 nan 0.000 0.293 141 P C -0.037 177.295 177.300 0.053 0.000 1.304 141 P CA -0.269 62.533 63.100 -0.496 0.000 0.767 141 P CB 1.380 32.805 31.700 -0.459 0.000 1.247 142 K N -0.561 119.657 120.400 -0.304 0.000 2.209 142 K HA -0.116 4.205 4.320 0.002 0.000 0.204 142 K C -0.336 176.285 176.600 0.034 0.000 1.048 142 K CA 1.107 57.217 56.287 -0.296 0.000 0.940 142 K CB -0.659 31.272 32.500 -0.949 0.000 0.729 142 K HN 0.443 nan 8.250 nan 0.000 0.451 143 D N 0.909 121.228 120.400 -0.136 0.000 2.389 143 D HA 0.118 4.760 4.640 0.002 0.000 0.263 143 D C -0.496 175.608 176.300 -0.326 0.000 1.255 143 D CA 0.587 54.482 54.000 -0.175 0.000 0.914 143 D CB 0.626 41.333 40.800 -0.154 0.000 1.116 143 D HN 0.155 nan 8.370 nan 0.000 0.502 144 I N 1.992 122.454 120.570 -0.181 0.000 2.827 144 I HA 0.293 4.465 4.170 0.002 0.000 0.298 144 I C -1.561 174.518 176.117 -0.064 0.000 1.235 144 I CA -0.847 60.244 61.300 -0.348 0.000 1.021 144 I CB 1.714 39.266 38.000 -0.747 0.000 1.259 144 I HN 0.181 nan 8.210 nan 0.000 0.427 145 N N 5.135 123.761 118.700 -0.124 0.000 2.361 145 N HA 0.530 5.272 4.740 0.002 0.000 0.302 145 N C -1.463 173.990 175.510 -0.095 0.000 1.074 145 N CA -0.354 52.667 53.050 -0.047 0.000 0.850 145 N CB 2.839 41.300 38.487 -0.043 0.000 1.228 145 N HN 0.302 nan 8.380 nan 0.000 0.491 146 V N 1.464 121.337 119.914 -0.068 0.000 2.540 146 V HA 0.431 4.552 4.120 0.002 0.000 0.302 146 V C -0.746 175.285 176.094 -0.104 0.000 1.035 146 V CA -0.703 61.512 62.300 -0.142 0.000 0.873 146 V CB 1.639 33.351 31.823 -0.186 0.000 0.992 146 V HN 0.575 nan 8.190 nan 0.000 0.428 147 K N 5.930 126.227 120.400 -0.171 0.000 2.323 147 K HA 0.415 4.737 4.320 0.002 0.000 0.259 147 K C -1.700 174.800 176.600 -0.167 0.000 0.947 147 K CA -0.593 55.640 56.287 -0.090 0.000 0.819 147 K CB 1.252 33.718 32.500 -0.057 0.000 1.109 147 K HN 0.701 nan 8.250 nan 0.000 0.429 148 W N 3.656 124.951 121.300 -0.007 0.000 2.417 148 W HA 0.368 5.029 4.660 0.001 0.000 0.317 148 W C -0.068 176.434 176.519 -0.028 0.000 1.121 148 W CA -0.507 56.836 57.345 -0.003 0.000 1.208 148 W CB 1.315 30.788 29.460 0.021 0.000 1.253 148 W HN 0.255 nan 8.180 nan 0.000 0.533 149 K N 4.090 124.611 120.400 0.201 0.000 2.397 149 K HA 0.562 4.884 4.320 0.002 0.000 0.253 149 K C -1.045 175.540 176.600 -0.025 0.000 0.932 149 K CA -0.862 55.453 56.287 0.048 0.000 0.795 149 K CB 2.075 34.559 32.500 -0.026 0.000 1.159 149 K HN 0.350 nan 8.250 nan 0.000 0.424 150 I N 2.805 123.278 120.570 -0.162 0.000 2.382 150 I HA 0.092 4.263 4.170 0.002 0.000 0.285 150 I C -0.539 175.312 176.117 -0.443 0.000 1.007 150 I CA -0.461 60.574 61.300 -0.441 0.000 1.142 150 I CB 1.458 39.179 38.000 -0.465 0.000 1.289 150 I HN 0.642 nan 8.210 nan 0.000 0.453 151 D N 5.675 125.808 120.400 -0.444 0.000 2.686 151 D HA -0.207 4.435 4.640 0.002 0.000 0.235 151 D C 1.203 177.401 176.300 -0.171 0.000 1.160 151 D CA 1.771 55.617 54.000 -0.257 0.000 0.645 151 D CB -0.743 39.959 40.800 -0.163 0.000 1.039 151 D HN 1.124 nan 8.370 nan 0.000 0.423 152 G N -1.138 107.568 108.800 -0.157 0.000 2.234 152 G HA2 -0.317 3.644 3.960 0.002 0.000 0.260 152 G HA3 -0.317 3.644 3.960 0.002 0.000 0.260 152 G C 0.398 175.248 174.900 -0.084 0.000 0.987 152 G CA 0.629 45.668 45.100 -0.101 0.000 0.625 152 G HN 0.902 nan 8.290 nan 0.000 0.532 153 S N 0.537 116.173 115.700 -0.107 0.000 2.438 153 S HA 0.491 4.962 4.470 0.002 0.000 0.293 153 S C 0.274 174.841 174.600 -0.055 0.000 1.141 153 S CA -0.000 58.151 58.200 -0.080 0.000 1.080 153 S CB 1.061 64.202 63.200 -0.098 0.000 0.978 153 S HN 0.455 nan 8.310 nan 0.000 0.479 154 E N 2.731 122.918 120.200 -0.022 0.000 2.480 154 E HA 0.025 4.376 4.350 0.002 0.000 0.258 154 E C -0.173 176.441 176.600 0.024 0.000 0.984 154 E CA -0.010 56.398 56.400 0.014 0.000 0.930 154 E CB 0.417 30.126 29.700 0.014 0.000 0.936 154 E HN 0.420 nan 8.360 nan 0.000 0.466 155 R N 3.540 124.081 120.500 0.068 0.000 2.360 155 R HA 0.137 4.478 4.340 0.002 0.000 0.318 155 R C 0.047 176.403 176.300 0.095 0.000 0.950 155 R CA -0.058 56.078 56.100 0.061 0.000 0.837 155 R CB 0.892 31.219 30.300 0.045 0.000 1.165 155 R HN 0.642 nan 8.270 nan 0.000 0.458 156 Q N 1.753 121.591 119.800 0.063 0.000 2.394 156 Q HA 0.223 4.564 4.340 0.002 0.000 0.218 156 Q C -0.300 175.731 176.000 0.051 0.000 0.907 156 Q CA 0.238 56.084 55.803 0.072 0.000 0.919 156 Q CB 0.483 29.255 28.738 0.057 0.000 1.051 156 Q HN 0.526 nan 8.270 nan 0.000 0.538 157 N N 0.267 118.983 118.700 0.027 0.000 2.499 157 N HA 0.219 4.960 4.740 0.002 0.000 0.281 157 N C 0.498 176.000 175.510 -0.012 0.000 1.098 157 N CA 0.869 53.927 53.050 0.013 0.000 0.979 157 N CB 1.384 39.878 38.487 0.012 0.000 1.121 157 N HN 0.361 nan 8.380 nan 0.000 0.466 158 G N -0.082 108.707 108.800 -0.019 0.000 2.141 158 G HA2 -0.225 3.736 3.960 0.002 0.000 0.231 158 G HA3 -0.225 3.736 3.960 0.002 0.000 0.231 158 G C -0.411 174.434 174.900 -0.092 0.000 0.984 158 G CA -0.096 44.973 45.100 -0.051 0.000 0.660 158 G HN 0.454 nan 8.290 nan 0.000 0.525 159 V N 1.253 121.135 119.914 -0.054 0.000 2.435 159 V HA 0.715 4.836 4.120 0.002 0.000 0.290 159 V C 0.465 176.574 176.094 0.024 0.000 1.030 159 V CA -0.650 61.620 62.300 -0.050 0.000 0.881 159 V CB 1.769 33.620 31.823 0.046 0.000 0.983 159 V HN 0.290 nan 8.190 nan 0.000 0.445 160 L N 5.135 126.375 121.223 0.028 0.000 2.349 160 L HA 0.589 4.930 4.340 0.002 0.000 0.278 160 L C -0.541 176.384 176.870 0.092 0.000 0.996 160 L CA -0.486 54.392 54.840 0.063 0.000 0.825 160 L CB 1.728 43.810 42.059 0.039 0.000 1.243 160 L HN 0.565 nan 8.230 nan 0.000 0.412 161 N N 1.685 120.453 118.700 0.115 0.000 2.372 161 N HA 0.427 5.169 4.740 0.002 0.000 0.291 161 N C -1.032 174.544 175.510 0.110 0.000 1.024 161 N CA -0.321 52.764 53.050 0.057 0.000 0.873 161 N CB 2.315 40.833 38.487 0.052 0.000 1.206 161 N HN 0.384 nan 8.380 nan 0.000 0.486 162 S N 1.824 117.529 115.700 0.009 0.000 2.672 162 S HA 0.454 4.925 4.470 0.002 0.000 0.291 162 S C -1.298 173.350 174.600 0.079 0.000 1.145 162 S CA -0.736 57.551 58.200 0.145 0.000 1.013 162 S CB 0.618 63.897 63.200 0.132 0.000 1.017 162 S HN 0.386 nan 8.310 nan 0.000 0.487 163 W N 3.653 125.030 121.300 0.128 0.000 2.438 163 W HA 0.307 4.968 4.660 0.001 0.000 0.324 163 W C 0.878 177.466 176.519 0.115 0.000 1.119 163 W CA -0.625 56.805 57.345 0.141 0.000 1.221 163 W CB 1.719 31.252 29.460 0.122 0.000 1.253 163 W HN 0.732 nan 8.180 nan 0.000 0.555 164 T N -0.607 114.130 114.554 0.304 0.000 2.788 164 T HA 0.145 4.496 4.350 0.002 0.000 0.287 164 T C 0.058 174.928 174.700 0.282 0.000 1.007 164 T CA -0.647 61.578 62.100 0.209 0.000 1.005 164 T CB 1.347 70.272 68.868 0.096 0.000 1.012 164 T HN 0.176 nan 8.240 nan 0.000 0.530 165 D N 0.275 120.786 120.400 0.186 0.000 2.411 165 D HA 0.159 4.800 4.640 0.002 0.000 0.251 165 D C 0.366 176.712 176.300 0.077 0.000 1.201 165 D CA -0.391 53.728 54.000 0.198 0.000 0.996 165 D CB 0.442 41.314 40.800 0.119 0.000 1.101 165 D HN 0.715 nan 8.370 nan 0.000 0.504 166 Q N 0.696 120.484 119.800 -0.020 0.000 2.283 166 Q HA -0.076 4.265 4.340 0.002 0.000 0.301 166 Q C -0.539 175.298 176.000 -0.272 0.000 1.063 166 Q CA 0.020 55.557 55.803 -0.443 0.000 0.952 166 Q CB 0.462 28.994 28.738 -0.344 0.000 1.166 166 Q HN 0.225 nan 8.270 nan 0.000 0.381 167 D N 1.775 121.977 120.400 -0.330 0.000 2.458 167 D HA -0.046 4.595 4.640 0.002 0.000 0.243 167 D C 0.533 176.734 176.300 -0.166 0.000 1.146 167 D CA 0.498 54.377 54.000 -0.203 0.000 0.877 167 D CB 1.092 41.773 40.800 -0.198 0.000 1.176 167 D HN 0.545 nan 8.370 nan 0.000 0.461 168 S N 2.903 118.537 115.700 -0.111 0.000 2.423 168 S HA -0.093 4.379 4.470 0.002 0.000 0.231 168 S C 1.520 176.066 174.600 -0.089 0.000 1.014 168 S CA 1.040 59.189 58.200 -0.086 0.000 0.965 168 S CB 0.066 63.234 63.200 -0.053 0.000 0.785 168 S HN 0.449 nan 8.310 nan 0.000 0.495 169 K N 0.134 120.478 120.400 -0.092 0.000 2.029 169 K HA 0.081 4.403 4.320 0.002 0.000 0.205 169 K C 0.542 177.082 176.600 -0.101 0.000 1.042 169 K CA 1.228 57.466 56.287 -0.083 0.000 0.949 169 K CB -0.003 32.453 32.500 -0.073 0.000 0.740 169 K HN 0.178 nan 8.250 nan 0.000 0.442 170 D N -0.435 119.893 120.400 -0.120 0.000 2.535 170 D HA 0.148 4.789 4.640 0.002 0.000 0.229 170 D C -0.575 175.617 176.300 -0.180 0.000 1.238 170 D CA 0.058 53.980 54.000 -0.130 0.000 0.824 170 D CB 1.081 41.820 40.800 -0.101 0.000 1.045 170 D HN -0.082 nan 8.370 nan 0.000 0.500 171 S N -0.335 115.232 115.700 -0.221 0.000 3.476 171 S HA -0.179 4.293 4.470 0.002 0.000 0.309 171 S C 0.819 175.226 174.600 -0.322 0.000 1.222 171 S CA 1.233 59.257 58.200 -0.294 0.000 0.922 171 S CB -1.958 61.048 63.200 -0.324 0.000 1.023 171 S HN 0.606 nan 8.310 nan 0.000 0.591 172 T N -1.411 112.971 114.554 -0.286 0.000 2.884 172 T HA 0.743 5.094 4.350 0.002 0.000 0.277 172 T C -0.229 174.157 174.700 -0.523 0.000 0.976 172 T CA -0.607 61.347 62.100 -0.242 0.000 0.956 172 T CB 0.906 69.706 68.868 -0.113 0.000 1.113 172 T HN 0.178 nan 8.240 nan 0.000 0.554 173 Y N -0.856 119.261 120.300 -0.304 0.000 2.549 173 Y HA 0.658 5.209 4.550 0.002 0.000 0.339 173 Y C 0.412 175.815 175.900 -0.829 0.000 1.053 173 Y CA -0.853 56.957 58.100 -0.483 0.000 1.105 173 Y CB 2.607 40.798 38.460 -0.448 0.000 1.258 173 Y HN 0.750 nan 8.280 nan 0.000 0.478 174 S N 2.099 117.646 115.700 -0.254 0.000 2.549 174 S HA 0.750 5.221 4.470 0.002 0.000 0.280 174 S C -1.260 173.370 174.600 0.050 0.000 1.109 174 S CA -0.866 57.273 58.200 -0.101 0.000 0.905 174 S CB 1.762 64.934 63.200 -0.046 0.000 1.081 174 S HN 0.600 nan 8.310 nan 0.000 0.477 175 M N 0.627 120.299 119.600 0.119 0.000 2.501 175 M HA 0.795 5.276 4.480 0.002 0.000 0.293 175 M C -0.933 175.371 176.300 0.006 0.000 1.192 175 M CA -0.359 54.831 55.300 -0.184 0.000 0.886 175 M CB 2.114 34.233 32.600 -0.802 0.000 1.710 175 M HN 0.373 nan 8.290 nan 0.000 0.457 176 S N 1.582 117.294 115.700 0.020 0.000 2.473 176 S HA 0.798 5.269 4.470 0.002 0.000 0.307 176 S C -1.270 173.378 174.600 0.081 0.000 1.094 176 S CA -0.488 57.844 58.200 0.219 0.000 1.070 176 S CB 1.187 64.613 63.200 0.377 0.000 1.019 176 S HN 0.870 nan 8.310 nan 0.000 0.480 177 S N 3.099 118.878 115.700 0.133 0.000 2.552 177 S HA 0.667 5.138 4.470 0.002 0.000 0.314 177 S C -1.038 173.750 174.600 0.313 0.000 1.099 177 S CA -0.414 57.927 58.200 0.235 0.000 1.070 177 S CB 1.030 64.423 63.200 0.321 0.000 0.998 177 S HN 0.756 nan 8.310 nan 0.000 0.474 178 T N 5.121 119.762 114.554 0.145 0.000 2.815 178 T HA 0.409 4.760 4.350 0.002 0.000 0.289 178 T C -0.934 173.603 174.700 -0.272 0.000 1.000 178 T CA -0.410 61.663 62.100 -0.045 0.000 0.958 178 T CB 1.001 69.840 68.868 -0.047 0.000 0.944 178 T HN 0.505 nan 8.240 nan 0.000 0.442 179 L N 4.220 125.043 121.223 -0.666 0.000 2.257 179 L HA 0.589 4.930 4.340 0.002 0.000 0.290 179 L C -0.302 176.320 176.870 -0.413 0.000 1.044 179 L CA 0.260 54.658 54.840 -0.738 0.000 0.810 179 L CB 0.842 42.091 42.059 -1.349 0.000 1.193 179 L HN 0.558 nan 8.230 nan 0.000 0.425 180 T N 6.775 121.178 114.554 -0.252 0.000 2.770 180 T HA 0.706 5.058 4.350 0.002 0.000 0.283 180 T C -0.650 173.987 174.700 -0.106 0.000 0.988 180 T CA -0.341 61.659 62.100 -0.166 0.000 0.957 180 T CB 0.809 69.606 68.868 -0.118 0.000 0.930 180 T HN 0.427 nan 8.240 nan 0.000 0.443 181 L N 1.010 122.185 121.223 -0.079 0.000 2.283 181 L HA 0.797 5.138 4.340 0.002 0.000 0.259 181 L C 0.711 177.582 176.870 0.003 0.000 1.027 181 L CA -1.278 53.559 54.840 -0.004 0.000 0.828 181 L CB 0.035 42.140 42.059 0.077 0.000 1.380 181 L HN 0.584 nan 8.230 nan 0.000 0.425 182 T N -3.121 111.455 114.554 0.037 0.000 2.860 182 T HA 0.181 4.532 4.350 0.002 0.000 0.299 182 T C 0.970 175.713 174.700 0.071 0.000 1.045 182 T CA -0.107 62.014 62.100 0.035 0.000 1.071 182 T CB 0.772 69.663 68.868 0.038 0.000 0.985 182 T HN 0.830 nan 8.240 nan 0.000 0.537 183 K N 0.847 121.277 120.400 0.050 0.000 2.034 183 K HA -0.242 4.079 4.320 0.002 0.000 0.214 183 K C 1.548 178.230 176.600 0.136 0.000 1.051 183 K CA 2.259 58.599 56.287 0.087 0.000 0.931 183 K CB -0.393 32.136 32.500 0.049 0.000 0.715 183 K HN 0.679 nan 8.250 nan 0.000 0.446 184 D N 0.398 120.850 120.400 0.086 0.000 2.123 184 D HA -0.193 4.449 4.640 0.002 0.000 0.196 184 D C 1.856 178.204 176.300 0.080 0.000 0.992 184 D CA 1.207 55.248 54.000 0.068 0.000 0.833 184 D CB -0.128 40.696 40.800 0.041 0.000 0.954 184 D HN 0.458 nan 8.370 nan 0.000 0.455 185 E N -0.691 119.578 120.200 0.115 0.000 2.107 185 E HA -0.182 4.169 4.350 0.002 0.000 0.191 185 E C 2.035 178.793 176.600 0.264 0.000 0.982 185 E CA 0.326 56.822 56.400 0.159 0.000 0.809 185 E CB -0.058 29.744 29.700 0.170 0.000 0.756 185 E HN 0.286 nan 8.360 nan 0.000 0.459 186 Y N 1.755 122.142 120.300 0.145 0.000 2.181 186 Y HA -0.154 4.397 4.550 0.003 0.000 0.288 186 Y C 1.553 177.577 175.900 0.207 0.000 1.146 186 Y CA 1.846 60.062 58.100 0.193 0.000 1.164 186 Y CB 0.089 38.571 38.460 0.037 0.000 0.982 186 Y HN 0.031 nan 8.280 nan 0.000 0.515 187 E N -0.300 119.938 120.200 0.062 0.000 2.511 187 E HA -0.055 4.297 4.350 0.002 0.000 0.196 187 E C 1.690 178.223 176.600 -0.110 0.000 1.066 187 E CA 0.097 56.469 56.400 -0.048 0.000 0.871 187 E CB 0.011 29.736 29.700 0.042 0.000 0.863 187 E HN 0.510 nan 8.360 nan 0.000 0.520 188 R N 0.302 120.698 120.500 -0.174 0.000 2.310 188 R HA 0.094 4.435 4.340 0.002 0.000 0.202 188 R C 0.315 176.217 176.300 -0.664 0.000 0.933 188 R CA 0.410 56.271 56.100 -0.398 0.000 1.054 188 R CB 0.313 30.328 30.300 -0.476 0.000 0.985 188 R HN 0.172 nan 8.270 nan 0.000 0.489 189 H N -1.702 117.315 119.070 -0.089 0.000 2.894 189 H HA 0.154 4.711 4.556 0.002 0.000 0.368 189 H C -0.059 175.162 175.328 -0.178 0.000 1.181 189 H CA -0.729 55.221 56.048 -0.163 0.000 1.146 189 H CB 1.996 31.601 29.762 -0.261 0.000 1.839 189 H HN -0.161 nan 8.280 nan 0.000 0.557 190 N N -0.163 118.483 118.700 -0.090 0.000 2.511 190 N HA -0.058 4.683 4.740 0.002 0.000 0.190 190 N C 0.043 175.445 175.510 -0.180 0.000 1.037 190 N CA 0.325 53.319 53.050 -0.093 0.000 0.895 190 N CB 0.689 39.135 38.487 -0.068 0.000 1.149 190 N HN 0.331 nan 8.380 nan 0.000 0.437 191 S N -0.566 114.929 115.700 -0.342 0.000 2.462 191 S HA 0.421 4.892 4.470 0.002 0.000 0.294 191 S C -1.656 172.532 174.600 -0.686 0.000 1.144 191 S CA -0.467 57.504 58.200 -0.383 0.000 1.088 191 S CB 0.049 63.105 63.200 -0.240 0.000 1.009 191 S HN 0.233 nan 8.310 nan 0.000 0.484 192 Y N 2.289 122.334 120.300 -0.424 0.000 2.338 192 Y HA 0.409 4.960 4.550 0.002 0.000 0.333 192 Y C 0.327 176.153 175.900 -0.123 0.000 0.968 192 Y CA -0.686 57.256 58.100 -0.263 0.000 1.123 192 Y CB 2.268 40.512 38.460 -0.360 0.000 1.165 192 Y HN 0.479 nan 8.280 nan 0.000 0.452 193 T N 2.917 117.545 114.554 0.124 0.000 2.848 193 T HA 0.482 4.833 4.350 0.002 0.000 0.285 193 T C -0.829 173.786 174.700 -0.141 0.000 0.995 193 T CA -0.711 61.386 62.100 -0.004 0.000 0.970 193 T CB 0.508 69.340 68.868 -0.060 0.000 0.976 193 T HN 0.738 nan 8.240 nan 0.000 0.441 194 c N 2.172 120.535 118.600 -0.397 0.000 2.351 194 c HA 0.814 5.385 4.570 0.002 0.000 0.326 194 c C -0.295 173.552 174.090 -0.406 0.000 1.272 194 c CA -0.959 54.917 56.329 -0.754 0.000 1.650 194 c CB 0.065 41.807 42.510 -1.279 0.000 2.257 194 c HN 0.899 nan 8.230 nan 0.000 0.505 195 E N 1.654 121.643 120.200 -0.353 0.000 2.199 195 E HA 0.612 4.963 4.350 0.002 0.000 0.265 195 E C -0.674 175.807 176.600 -0.198 0.000 0.882 195 E CA -0.366 55.907 56.400 -0.212 0.000 0.759 195 E CB 2.163 31.776 29.700 -0.144 0.000 1.148 195 E HN 0.954 nan 8.360 nan 0.000 0.412 196 A N 2.742 125.470 122.820 -0.155 0.000 2.271 196 A HA 0.513 4.835 4.320 0.002 0.000 0.317 196 A C -0.352 177.177 177.584 -0.092 0.000 1.245 196 A CA -0.537 51.415 52.037 -0.141 0.000 0.857 196 A CB 0.915 19.831 19.000 -0.139 0.000 1.175 196 A HN 0.479 nan 8.150 nan 0.000 0.512 197 T N 2.300 116.799 114.554 -0.091 0.000 2.794 197 T HA 0.567 4.918 4.350 0.002 0.000 0.280 197 T C -0.653 174.025 174.700 -0.036 0.000 0.987 197 T CA 0.056 62.128 62.100 -0.046 0.000 0.993 197 T CB 0.515 69.358 68.868 -0.043 0.000 0.939 197 T HN 0.771 nan 8.240 nan 0.000 0.449 198 H N 0.916 119.937 119.070 -0.082 0.000 2.961 198 H HA 0.317 4.874 4.556 0.002 0.000 0.371 198 H C 0.818 176.126 175.328 -0.034 0.000 1.190 198 H CA -1.041 54.961 56.048 -0.078 0.000 1.138 198 H CB 1.423 31.124 29.762 -0.101 0.000 1.816 198 H HN 0.596 nan 8.280 nan 0.000 0.551 199 K N 1.072 121.679 120.400 0.346 0.000 2.633 199 K HA -0.092 4.229 4.320 0.002 0.000 0.193 199 K C 0.914 177.550 176.600 0.061 0.000 1.033 199 K CA 1.621 58.001 56.287 0.155 0.000 0.980 199 K CB 0.182 32.769 32.500 0.145 0.000 0.800 199 K HN 0.393 nan 8.250 nan 0.000 0.493 200 T N -1.112 113.438 114.554 -0.007 0.000 2.988 200 T HA 0.031 4.382 4.350 0.002 0.000 0.240 200 T C 0.473 175.158 174.700 -0.024 0.000 1.014 200 T CA 0.212 62.273 62.100 -0.065 0.000 1.155 200 T CB 0.087 68.843 68.868 -0.187 0.000 0.872 200 T HN 0.228 nan 8.240 nan 0.000 0.440 201 S N 0.842 116.536 115.700 -0.011 0.000 2.462 201 S HA 0.435 4.907 4.470 0.002 0.000 0.294 201 S C 1.155 175.758 174.600 0.004 0.000 1.144 201 S CA -0.137 58.061 58.200 -0.003 0.000 1.088 201 S CB 1.156 64.353 63.200 -0.004 0.000 1.009 201 S HN 0.470 nan 8.310 nan 0.000 0.484 202 T N 3.635 118.189 114.554 0.001 0.000 2.555 202 T HA -0.106 4.245 4.350 0.002 0.000 0.264 202 T C 1.008 175.706 174.700 -0.003 0.000 1.083 202 T CA 2.003 64.103 62.100 0.000 0.000 1.179 202 T CB -0.756 68.111 68.868 -0.001 0.000 0.863 202 T HN 0.865 nan 8.240 nan 0.000 0.412 203 S N 2.214 117.910 115.700 -0.007 0.000 2.592 203 S HA 0.467 4.939 4.470 0.002 0.000 0.271 203 S C -2.637 171.954 174.600 -0.015 0.000 1.326 203 S CA -1.423 56.770 58.200 -0.012 0.000 1.024 203 S CB 0.802 63.994 63.200 -0.014 0.000 0.921 203 S HN 0.294 nan 8.310 nan 0.000 0.527 204 P HA 0.293 nan 4.420 nan 0.000 0.272 204 P C -0.740 176.538 177.300 -0.038 0.000 1.223 204 P CA -0.414 62.666 63.100 -0.034 0.000 0.784 204 P CB 0.218 31.889 31.700 -0.049 0.000 0.923 205 I N 1.535 122.079 120.570 -0.043 0.000 2.322 205 I HA 0.120 4.291 4.170 0.002 0.000 0.292 205 I C -0.214 175.861 176.117 -0.070 0.000 1.060 205 I CA -0.334 60.940 61.300 -0.044 0.000 1.309 205 I CB 0.519 38.500 38.000 -0.030 0.000 1.415 205 I HN -0.048 nan 8.210 nan 0.000 0.492 206 V N 7.477 127.353 119.914 -0.063 0.000 2.370 206 V HA 0.406 4.527 4.120 0.002 0.000 0.283 206 V C 0.139 176.191 176.094 -0.070 0.000 1.023 206 V CA -0.722 61.531 62.300 -0.078 0.000 0.857 206 V CB 1.281 33.066 31.823 -0.063 0.000 0.985 206 V HN 0.534 nan 8.190 nan 0.000 0.443 207 K N 3.339 123.683 120.400 -0.092 0.000 2.345 207 K HA 0.759 5.080 4.320 0.002 0.000 0.255 207 K C -0.449 176.125 176.600 -0.044 0.000 0.934 207 K CA -0.244 56.003 56.287 -0.067 0.000 0.801 207 K CB 2.358 34.805 32.500 -0.088 0.000 1.137 207 K HN 0.883 nan 8.250 nan 0.000 0.424 208 S N 1.409 117.118 115.700 0.014 0.000 2.607 208 S HA 0.803 5.274 4.470 0.002 0.000 0.273 208 S C -0.940 173.766 174.600 0.177 0.000 1.148 208 S CA -0.949 57.285 58.200 0.058 0.000 0.833 208 S CB 1.260 64.451 63.200 -0.016 0.000 1.130 208 S HN 0.469 nan 8.310 nan 0.000 0.470 209 F N -0.385 119.617 119.950 0.087 0.000 2.578 209 F HA 0.748 5.276 4.527 0.002 0.000 0.311 209 F C -1.238 174.640 175.800 0.131 0.000 1.094 209 F CA -0.992 57.062 58.000 0.090 0.000 0.923 209 F CB 1.338 40.392 39.000 0.089 0.000 1.230 209 F HN 0.494 nan 8.300 nan 0.000 0.450 210 N N 2.923 121.716 118.700 0.155 0.000 2.421 210 N HA 0.312 5.054 4.740 0.002 0.000 0.285 210 N C 0.470 176.116 175.510 0.226 0.000 1.027 210 N CA -0.669 52.423 53.050 0.071 0.000 0.918 210 N CB 2.151 40.664 38.487 0.042 0.000 1.152 210 N HN 0.750 nan 8.380 nan 0.000 0.485 211 R N 0.617 121.231 120.500 0.189 0.000 2.303 211 R HA -0.133 4.208 4.340 0.002 0.000 0.225 211 R C -0.007 176.386 176.300 0.156 0.000 1.114 211 R CA 0.988 57.232 56.100 0.240 0.000 1.007 211 R CB -0.246 30.136 30.300 0.137 0.000 0.861 211 R HN 0.649 nan 8.270 nan 0.000 0.471 212 N N 0.000 118.766 118.700 0.110 0.000 1.763 212 N HA 0.000 4.741 4.740 0.002 0.000 0.220 212 N CA 0.000 53.099 53.050 0.081 0.000 0.885 212 N CB 0.000 38.516 38.487 0.048 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667