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 1f3j_1_D DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGFGT TVYQSPGDIG QYTHEFDGDE LFYVDLDKKK TVWRLPEFGQ DATA SEQUENCE LILFEPQGGL QNIAAEKHNL GILTKRSNFT PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVTD GVYETSFLVN RDHSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWEP E 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.091 176.117 -0.043 0.000 1.063 1 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 1 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 2 E N 3.744 123.919 120.200 -0.043 0.000 2.266 2 E HA 0.859 5.210 4.350 0.001 0.000 0.277 2 E C -0.570 175.992 176.600 -0.063 0.000 1.018 2 E CA -0.251 56.117 56.400 -0.052 0.000 0.840 2 E CB 2.161 31.834 29.700 -0.044 0.000 1.082 2 E HN 0.731 nan 8.360 nan 0.000 0.395 3 A N 2.523 125.293 122.820 -0.084 0.000 2.583 3 A HA 0.322 4.643 4.320 0.001 0.000 0.292 3 A C -0.409 177.081 177.584 -0.156 0.000 1.045 3 A CA -0.599 51.378 52.037 -0.100 0.000 0.672 3 A CB 0.617 19.559 19.000 -0.096 0.000 1.283 3 A HN 0.428 nan 8.150 nan 0.000 0.419 4 D N 0.253 120.531 120.400 -0.203 0.000 2.213 4 D HA 0.167 4.808 4.640 0.001 0.000 0.205 4 D C 0.129 175.985 176.300 -0.740 0.000 0.961 4 D CA 1.674 55.423 54.000 -0.418 0.000 0.853 4 D CB 0.107 40.674 40.800 -0.389 0.000 0.967 4 D HN 0.515 nan 8.370 nan 0.000 0.496 5 H N -1.500 117.521 119.070 -0.082 0.000 3.012 5 H HA 0.531 5.088 4.556 0.001 0.000 0.367 5 H C -1.304 173.889 175.328 -0.226 0.000 1.211 5 H CA -0.790 55.151 56.048 -0.178 0.000 1.139 5 H CB 1.824 31.590 29.762 0.007 0.000 1.838 5 H HN -0.230 nan 8.280 nan 0.000 0.550 6 V N 1.361 121.088 119.914 -0.312 0.000 2.567 6 V HA 0.667 4.787 4.120 0.001 0.000 0.298 6 V C -0.598 175.214 176.094 -0.468 0.000 1.047 6 V CA -0.265 61.823 62.300 -0.353 0.000 0.880 6 V CB 1.563 33.149 31.823 -0.394 0.000 1.009 6 V HN 0.931 nan 8.190 nan 0.000 0.429 7 G N 5.418 114.064 108.800 -0.257 0.000 2.379 7 G HA2 0.694 4.655 3.960 0.001 0.000 0.327 7 G HA3 0.694 4.655 3.960 0.001 0.000 0.327 7 G C -1.316 173.366 174.900 -0.364 0.000 1.145 7 G CA -0.442 44.606 45.100 -0.087 0.000 0.905 7 G HN 0.516 nan 8.290 nan 0.000 0.466 8 F N 0.166 120.100 119.950 -0.026 0.000 2.509 8 F HA 0.543 5.070 4.527 0.001 0.000 0.334 8 F C 1.655 177.285 175.800 -0.283 0.000 1.060 8 F CA 0.072 57.994 58.000 -0.129 0.000 0.997 8 F CB 1.498 40.424 39.000 -0.123 0.000 1.271 8 F HN 0.680 nan 8.300 nan 0.000 0.488 9 G N 0.283 108.449 108.800 -1.058 0.000 2.414 9 G HA2 -0.347 3.613 3.960 0.001 0.000 0.340 9 G HA3 -0.347 3.613 3.960 0.001 0.000 0.340 9 G C 0.417 175.111 174.900 -0.345 0.000 0.922 9 G CA 1.039 45.814 45.100 -0.541 0.000 0.725 9 G HN 0.901 nan 8.290 nan 0.000 0.516 10 T N -0.541 113.834 114.554 -0.297 0.000 2.666 10 T HA 0.371 4.721 4.350 0.001 0.000 0.265 10 T C 0.315 174.984 174.700 -0.052 0.000 1.009 10 T CA 0.532 62.565 62.100 -0.112 0.000 1.238 10 T CB 0.651 69.444 68.868 -0.126 0.000 0.969 10 T HN 0.153 nan 8.240 nan 0.000 0.515 11 T N 3.590 118.205 114.554 0.102 0.000 2.855 11 T HA 0.612 4.963 4.350 0.001 0.000 0.281 11 T C -0.201 174.633 174.700 0.223 0.000 1.007 11 T CA -0.692 61.547 62.100 0.231 0.000 1.009 11 T CB 1.503 70.577 68.868 0.343 0.000 0.983 11 T HN 0.624 nan 8.240 nan 0.000 0.455 12 V N 3.003 123.063 119.914 0.244 0.000 2.841 12 V HA 0.657 4.777 4.120 0.001 0.000 0.310 12 V C -1.496 174.751 176.094 0.256 0.000 1.090 12 V CA -0.943 61.492 62.300 0.224 0.000 0.930 12 V CB 1.962 33.888 31.823 0.171 0.000 1.014 12 V HN 0.877 nan 8.190 nan 0.000 0.425 13 Y N 2.966 123.310 120.300 0.073 0.000 2.552 13 Y HA 0.682 5.232 4.550 0.001 0.000 0.337 13 Y C -0.721 175.198 175.900 0.032 0.000 1.094 13 Y CA -0.477 57.653 58.100 0.050 0.000 1.028 13 Y CB 2.223 40.725 38.460 0.070 0.000 1.321 13 Y HN 0.795 nan 8.280 nan 0.000 0.456 14 Q N 2.510 122.028 119.800 -0.470 0.000 2.522 14 Q HA 0.768 5.108 4.340 0.001 0.000 0.285 14 Q C -1.953 173.848 176.000 -0.332 0.000 0.982 14 Q CA -1.061 54.595 55.803 -0.244 0.000 0.805 14 Q CB 2.463 31.098 28.738 -0.171 0.000 1.457 14 Q HN 0.577 nan 8.270 nan 0.000 0.394 15 S N 0.494 116.117 115.700 -0.128 0.000 2.596 15 S HA 0.690 5.161 4.470 0.001 0.000 0.270 15 S C -2.540 172.031 174.600 -0.050 0.000 1.155 15 S CA -0.885 57.263 58.200 -0.086 0.000 0.827 15 S CB 1.281 64.482 63.200 0.001 0.000 1.130 15 S HN 0.738 nan 8.310 nan 0.000 0.467 16 P HA 0.425 nan 4.420 nan 0.000 0.271 16 P C 0.736 178.003 177.300 -0.054 0.000 1.233 16 P CA 0.664 63.737 63.100 -0.044 0.000 0.789 16 P CB 0.140 31.807 31.700 -0.056 0.000 0.951 17 G N 0.349 109.127 108.800 -0.037 0.000 2.307 17 G HA2 -0.220 3.741 3.960 0.001 0.000 0.210 17 G HA3 -0.220 3.741 3.960 0.001 0.000 0.210 17 G C 0.067 174.933 174.900 -0.058 0.000 1.005 17 G CA 0.245 45.323 45.100 -0.036 0.000 0.634 17 G HN 0.620 nan 8.290 nan 0.000 0.496 18 D N -0.096 120.234 120.400 -0.117 0.000 2.699 18 D HA -0.141 4.500 4.640 0.001 0.000 0.239 18 D C 0.344 176.463 176.300 -0.302 0.000 1.136 18 D CA 1.258 55.171 54.000 -0.145 0.000 0.668 18 D CB -1.071 39.812 40.800 0.138 0.000 1.060 18 D HN 0.779 nan 8.370 nan 0.000 0.429 19 I N 0.642 120.922 120.570 -0.483 0.000 2.312 19 I HA 0.476 4.646 4.170 0.001 0.000 0.291 19 I C 1.442 177.308 176.117 -0.418 0.000 1.031 19 I CA -0.197 60.908 61.300 -0.325 0.000 1.293 19 I CB 1.286 39.162 38.000 -0.207 0.000 1.403 19 I HN 0.153 nan 8.210 nan 0.000 0.484 20 G N 4.892 113.655 108.800 -0.063 0.000 2.685 20 G HA2 0.676 4.636 3.960 0.001 0.000 0.298 20 G HA3 0.676 4.636 3.960 0.001 0.000 0.298 20 G C -1.522 173.473 174.900 0.158 0.000 1.277 20 G CA -0.397 44.815 45.100 0.187 0.000 0.986 20 G HN 0.538 nan 8.290 nan 0.000 0.487 21 Q N -1.105 118.824 119.800 0.215 0.000 2.352 21 Q HA 0.510 4.851 4.340 0.001 0.000 0.270 21 Q C -2.512 173.673 176.000 0.308 0.000 1.006 21 Q CA -0.854 55.077 55.803 0.213 0.000 0.880 21 Q CB 2.577 31.403 28.738 0.147 0.000 1.392 21 Q HN 0.625 nan 8.270 nan 0.000 0.401 22 Y N 2.418 122.825 120.300 0.177 0.000 2.331 22 Y HA 0.621 5.171 4.550 0.001 0.000 0.326 22 Y C -1.405 174.582 175.900 0.145 0.000 1.020 22 Y CA 0.003 58.213 58.100 0.184 0.000 1.136 22 Y CB 1.870 40.465 38.460 0.224 0.000 1.157 22 Y HN 0.730 nan 8.280 nan 0.000 0.444 23 T N 1.458 115.835 114.554 -0.295 0.000 2.864 23 T HA 0.556 4.906 4.350 0.001 0.000 0.299 23 T C -1.628 172.846 174.700 -0.377 0.000 1.166 23 T CA -0.934 60.957 62.100 -0.348 0.000 1.007 23 T CB 2.004 70.778 68.868 -0.157 0.000 1.219 23 T HN 0.729 nan 8.240 nan 0.000 0.506 24 H N 0.332 118.871 119.070 -0.884 0.000 2.744 24 H HA 0.499 5.055 4.556 0.001 0.000 0.339 24 H C -0.931 174.213 175.328 -0.307 0.000 1.004 24 H CA -0.754 54.930 56.048 -0.608 0.000 1.257 24 H CB 1.949 31.267 29.762 -0.740 0.000 1.552 24 H HN 0.635 nan 8.280 nan 0.000 0.522 25 E N 2.275 122.521 120.200 0.076 0.000 2.256 25 E HA 0.323 4.673 4.350 0.001 0.000 0.267 25 E C -1.446 175.336 176.600 0.303 0.000 0.892 25 E CA -0.828 55.692 56.400 0.200 0.000 0.775 25 E CB 2.735 32.587 29.700 0.252 0.000 1.207 25 E HN 0.244 nan 8.360 nan 0.000 0.420 26 F N 1.845 121.857 119.950 0.104 0.000 2.540 26 F HA 0.263 4.790 4.527 0.001 0.000 0.317 26 F C -0.343 175.511 175.800 0.089 0.000 1.104 26 F CA -1.025 57.008 58.000 0.054 0.000 0.913 26 F CB 1.281 40.291 39.000 0.017 0.000 1.170 26 F HN 0.415 nan 8.300 nan 0.000 0.450 27 D N 4.283 124.167 120.400 -0.859 0.000 2.706 27 D HA -0.182 4.459 4.640 0.001 0.000 0.230 27 D C 1.237 177.471 176.300 -0.109 0.000 1.184 27 D CA 1.918 55.602 54.000 -0.526 0.000 0.628 27 D CB -0.943 39.538 40.800 -0.532 0.000 1.019 27 D HN 1.231 nan 8.370 nan 0.000 0.415 28 G N -0.459 108.367 108.800 0.044 0.000 2.184 28 G HA2 -0.283 3.677 3.960 0.001 0.000 0.264 28 G HA3 -0.283 3.677 3.960 0.001 0.000 0.264 28 G C -0.122 174.892 174.900 0.190 0.000 0.975 28 G CA 0.438 45.640 45.100 0.170 0.000 0.642 28 G HN 0.497 nan 8.290 nan 0.000 0.536 29 D N 0.103 120.616 120.400 0.187 0.000 2.252 29 D HA 0.358 4.999 4.640 0.001 0.000 0.245 29 D C 0.072 176.500 176.300 0.213 0.000 1.009 29 D CA -0.558 53.571 54.000 0.215 0.000 0.870 29 D CB 1.403 42.343 40.800 0.233 0.000 1.251 29 D HN 0.338 nan 8.370 nan 0.000 0.460 30 E N 2.252 122.580 120.200 0.213 0.000 2.161 30 E HA 0.016 4.367 4.350 0.001 0.000 0.263 30 E C 0.877 177.615 176.600 0.230 0.000 1.185 30 E CA -0.209 56.300 56.400 0.181 0.000 0.938 30 E CB 0.184 30.009 29.700 0.208 0.000 1.023 30 E HN 0.402 nan 8.360 nan 0.000 0.433 31 L N 4.984 126.285 121.223 0.129 0.000 1.955 31 L HA -0.070 4.271 4.340 0.001 0.000 0.213 31 L C 0.767 177.859 176.870 0.371 0.000 1.072 31 L CA 1.409 56.346 54.840 0.161 0.000 0.755 31 L CB -0.309 41.854 42.059 0.173 0.000 0.888 31 L HN 0.601 nan 8.230 nan 0.000 0.432 32 F N -3.336 116.656 119.950 0.070 0.000 2.858 32 F HA 0.485 5.013 4.527 0.001 0.000 0.319 32 F C -0.802 174.958 175.800 -0.067 0.000 1.166 32 F CA -1.882 56.076 58.000 -0.069 0.000 0.899 32 F CB 0.854 39.450 39.000 -0.673 0.000 1.332 32 F HN -0.032 nan 8.300 nan 0.000 0.461 33 Y N -0.241 120.049 120.300 -0.017 0.000 2.693 33 Y HA 0.898 5.448 4.550 0.001 0.000 0.331 33 Y C -1.971 174.083 175.900 0.256 0.000 1.092 33 Y CA -2.121 55.966 58.100 -0.021 0.000 1.131 33 Y CB 1.249 39.723 38.460 0.023 0.000 1.318 33 Y HN 0.552 nan 8.280 nan 0.000 0.510 34 V N 2.171 122.402 119.914 0.529 0.000 2.407 34 V HA 0.191 4.312 4.120 0.001 0.000 0.291 34 V C -0.788 175.560 176.094 0.423 0.000 1.018 34 V CA -0.914 61.606 62.300 0.367 0.000 0.842 34 V CB 1.273 33.373 31.823 0.463 0.000 0.996 34 V HN 0.848 nan 8.190 nan 0.000 0.426 35 D N 4.596 125.138 120.400 0.236 0.000 2.359 35 D HA 0.143 4.784 4.640 0.001 0.000 0.250 35 D C 1.184 177.598 176.300 0.190 0.000 1.264 35 D CA -0.078 54.101 54.000 0.299 0.000 0.911 35 D CB 1.089 42.005 40.800 0.192 0.000 1.056 35 D HN 0.516 nan 8.370 nan 0.000 0.499 36 L N 2.911 124.254 121.223 0.199 0.000 2.189 36 L HA -0.202 4.139 4.340 0.001 0.000 0.214 36 L C 1.643 178.575 176.870 0.102 0.000 1.097 36 L CA 0.872 55.796 54.840 0.140 0.000 0.764 36 L CB -0.221 41.928 42.059 0.149 0.000 0.900 36 L HN 0.364 nan 8.230 nan 0.000 0.436 37 D N 0.456 120.918 120.400 0.105 0.000 2.196 37 D HA -0.086 4.554 4.640 0.001 0.000 0.228 37 D C 1.783 178.121 176.300 0.064 0.000 1.028 37 D CA 0.760 54.807 54.000 0.078 0.000 0.924 37 D CB -0.298 40.547 40.800 0.076 0.000 1.025 37 D HN 0.149 nan 8.370 nan 0.000 0.438 38 K N 0.896 121.337 120.400 0.067 0.000 2.589 38 K HA -0.092 4.228 4.320 0.001 0.000 0.195 38 K C -0.163 176.462 176.600 0.040 0.000 1.042 38 K CA 0.313 56.630 56.287 0.051 0.000 0.940 38 K CB -0.211 32.321 32.500 0.054 0.000 0.776 38 K HN 0.203 nan 8.250 nan 0.000 0.487 39 K N 0.940 121.370 120.400 0.049 0.000 3.730 39 K HA -0.240 4.080 4.320 0.001 0.000 0.276 39 K C -0.349 176.259 176.600 0.013 0.000 0.904 39 K CA 0.733 57.040 56.287 0.034 0.000 0.741 39 K CB -1.009 31.500 32.500 0.015 0.000 1.542 39 K HN 0.252 nan 8.250 nan 0.000 0.446 40 K N -0.183 120.224 120.400 0.013 0.000 2.499 40 K HA 0.333 4.653 4.320 0.001 0.000 0.277 40 K C -0.980 175.579 176.600 -0.068 0.000 1.025 40 K CA -0.775 55.498 56.287 -0.023 0.000 0.900 40 K CB 1.810 34.300 32.500 -0.015 0.000 1.494 40 K HN 0.028 nan 8.250 nan 0.000 0.442 41 T N 1.534 116.006 114.554 -0.137 0.000 2.723 41 T HA 0.277 4.627 4.350 0.001 0.000 0.297 41 T C -0.756 173.678 174.700 -0.442 0.000 0.925 41 T CA -0.446 61.443 62.100 -0.351 0.000 1.030 41 T CB 0.478 69.021 68.868 -0.541 0.000 0.905 41 T HN 0.197 nan 8.240 nan 0.000 0.502 42 V N 4.944 124.545 119.914 -0.521 0.000 2.334 42 V HA 0.374 4.494 4.120 0.001 0.000 0.281 42 V C -0.376 175.523 176.094 -0.325 0.000 1.016 42 V CA -1.194 60.828 62.300 -0.464 0.000 0.832 42 V CB 0.358 31.693 31.823 -0.812 0.000 0.999 42 V HN 0.825 nan 8.190 nan 0.000 0.439 43 W N 3.457 124.825 121.300 0.114 0.000 2.030 43 W HA 0.557 5.218 4.660 0.001 0.000 0.371 43 W C 1.504 178.232 176.519 0.348 0.000 1.456 43 W CA -0.679 56.861 57.345 0.324 0.000 1.570 43 W CB 0.373 30.074 29.460 0.402 0.000 1.249 43 W HN 0.370 nan 8.180 nan 0.000 0.677 44 R N -0.112 120.850 120.500 0.769 0.000 2.156 44 R HA 0.340 4.680 4.340 0.001 0.000 0.207 44 R C -0.314 176.080 176.300 0.157 0.000 1.040 44 R CA 0.870 57.270 56.100 0.500 0.000 1.013 44 R CB -0.193 30.443 30.300 0.560 0.000 0.931 44 R HN 0.453 nan 8.270 nan 0.000 0.465 45 L N 0.276 121.475 121.223 -0.039 0.000 2.401 45 L HA 0.441 4.782 4.340 0.001 0.000 0.266 45 L C -1.982 174.632 176.870 -0.427 0.000 0.991 45 L CA -2.513 51.951 54.840 -0.627 0.000 0.818 45 L CB 2.616 43.773 42.059 -1.504 0.000 1.321 45 L HN -0.085 nan 8.230 nan 0.000 0.413 46 P HA -0.220 nan 4.420 nan 0.000 0.213 46 P C 1.055 178.225 177.300 -0.217 0.000 1.170 46 P CA 1.253 64.255 63.100 -0.162 0.000 0.902 46 P CB 0.064 31.683 31.700 -0.135 0.000 0.789 47 E N -1.457 118.583 120.200 -0.267 0.000 2.401 47 E HA -0.230 4.121 4.350 0.001 0.000 0.204 47 E C 1.051 177.572 176.600 -0.131 0.000 1.036 47 E CA 0.795 57.073 56.400 -0.205 0.000 0.856 47 E CB -0.814 28.755 29.700 -0.218 0.000 0.770 47 E HN 0.156 nan 8.360 nan 0.000 0.527 48 F N 2.076 121.839 119.950 -0.313 0.000 2.007 48 F HA 0.119 4.646 4.527 0.001 0.000 0.294 48 F C 2.627 177.929 175.800 -0.829 0.000 1.351 48 F CA 0.995 58.675 58.000 -0.534 0.000 1.152 48 F CB -1.362 37.291 39.000 -0.578 0.000 0.947 48 F HN 0.069 nan 8.300 nan 0.000 0.504 49 G N 0.449 108.369 108.800 -1.466 0.000 2.975 49 G HA2 -0.161 3.799 3.960 0.001 0.000 0.201 49 G HA3 -0.161 3.799 3.960 0.001 0.000 0.201 49 G C 0.521 175.147 174.900 -0.456 0.000 1.191 49 G CA 0.035 44.370 45.100 -1.276 0.000 0.913 49 G HN 0.441 nan 8.290 nan 0.000 0.505 50 Q N -0.510 119.092 119.800 -0.330 0.000 2.945 50 Q HA 0.499 4.840 4.340 0.001 0.000 0.323 50 Q C 0.659 176.588 176.000 -0.120 0.000 1.188 50 Q CA -0.048 55.655 55.803 -0.168 0.000 0.929 50 Q CB 0.136 28.794 28.738 -0.133 0.000 1.531 50 Q HN 0.553 nan 8.270 nan 0.000 0.444 51 L N -1.479 119.676 121.223 -0.113 0.000 1.260 51 L HA 0.080 4.421 4.340 0.001 0.000 0.048 51 L C -0.764 176.078 176.870 -0.047 0.000 1.556 51 L CA -0.068 54.730 54.840 -0.070 0.000 1.099 51 L CB 0.379 42.395 42.059 -0.071 0.000 2.191 51 L HN 0.162 nan 8.230 nan 0.000 0.432 52 I N 2.703 123.235 120.570 -0.063 0.000 2.304 52 I HA 0.317 4.488 4.170 0.001 0.000 0.291 52 I C -0.775 175.380 176.117 0.064 0.000 1.018 52 I CA -0.392 60.906 61.300 -0.004 0.000 1.260 52 I CB 1.044 39.040 38.000 -0.007 0.000 1.390 52 I HN 0.062 nan 8.210 nan 0.000 0.475 53 L N 6.322 127.617 121.223 0.120 0.000 2.347 53 L HA 0.584 4.925 4.340 0.001 0.000 0.268 53 L C -0.611 176.393 176.870 0.224 0.000 1.019 53 L CA -0.636 54.345 54.840 0.235 0.000 0.806 53 L CB 0.733 42.881 42.059 0.149 0.000 1.339 53 L HN 0.344 nan 8.230 nan 0.000 0.463 54 F N -0.038 119.875 119.950 -0.060 0.000 2.547 54 F HA 0.471 4.998 4.527 0.001 0.000 0.316 54 F C -0.192 175.509 175.800 -0.164 0.000 1.121 54 F CA -0.890 56.994 58.000 -0.192 0.000 0.911 54 F CB 1.479 40.138 39.000 -0.569 0.000 1.179 54 F HN 0.514 nan 8.300 nan 0.000 0.443 55 E N 8.510 128.199 120.200 -0.852 0.000 1.985 55 E HA 0.216 4.567 4.350 0.001 0.000 0.268 55 E C -1.809 174.276 176.600 -0.858 0.000 1.219 55 E CA -2.476 53.531 56.400 -0.654 0.000 0.942 55 E CB 0.626 30.051 29.700 -0.458 0.000 1.045 55 E HN 0.358 nan 8.360 nan 0.000 0.413 56 P HA -0.294 nan 4.420 nan 0.000 0.218 56 P C 1.141 178.337 177.300 -0.173 0.000 1.146 56 P CA 1.257 64.257 63.100 -0.167 0.000 0.820 56 P CB 0.365 32.021 31.700 -0.073 0.000 0.778 57 Q N 0.305 119.975 119.800 -0.217 0.000 2.030 57 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 57 Q C 2.458 178.344 176.000 -0.190 0.000 0.986 57 Q CA 2.228 57.931 55.803 -0.167 0.000 0.843 57 Q CB -1.187 27.464 28.738 -0.145 0.000 0.904 57 Q HN 0.220 nan 8.270 nan 0.000 0.420 58 G N -0.454 108.201 108.800 -0.242 0.000 2.562 58 G HA2 -0.292 3.669 3.960 0.001 0.000 0.223 58 G HA3 -0.292 3.669 3.960 0.001 0.000 0.223 58 G C 1.146 175.914 174.900 -0.219 0.000 1.102 58 G CA 0.953 45.965 45.100 -0.147 0.000 0.742 58 G HN 0.549 nan 8.290 nan 0.000 0.587 59 G N 0.964 109.518 108.800 -0.410 0.000 2.425 59 G HA2 -0.058 3.903 3.960 0.001 0.000 0.213 59 G HA3 -0.058 3.903 3.960 0.001 0.000 0.213 59 G C 1.752 176.296 174.900 -0.594 0.000 1.201 59 G CA 0.627 44.983 45.100 -1.240 0.000 0.799 59 G HN 0.417 nan 8.290 nan 0.000 0.534 60 L N 0.587 121.651 121.223 -0.266 0.000 2.151 60 L HA -0.266 4.074 4.340 0.001 0.000 0.215 60 L C 2.972 179.771 176.870 -0.119 0.000 1.084 60 L CA 1.532 56.295 54.840 -0.128 0.000 0.764 60 L CB -0.632 41.378 42.059 -0.082 0.000 0.891 60 L HN 0.328 nan 8.230 nan 0.000 0.435 61 Q N -0.355 119.361 119.800 -0.140 0.000 2.297 61 Q HA -0.116 4.224 4.340 0.001 0.000 0.204 61 Q C 1.538 177.512 176.000 -0.043 0.000 0.962 61 Q CA 1.191 56.945 55.803 -0.082 0.000 0.879 61 Q CB -0.151 28.549 28.738 -0.062 0.000 0.947 61 Q HN 0.574 nan 8.270 nan 0.000 0.462 62 N N -0.106 118.565 118.700 -0.048 0.000 2.432 62 N HA 0.023 4.764 4.740 0.001 0.000 0.174 62 N C 1.482 177.041 175.510 0.083 0.000 1.037 62 N CA 0.314 53.415 53.050 0.083 0.000 0.892 62 N CB 0.297 38.953 38.487 0.283 0.000 1.049 62 N HN 0.068 nan 8.380 nan 0.000 0.442 63 I N 1.235 121.830 120.570 0.041 0.000 2.142 63 I HA -0.168 4.002 4.170 0.001 0.000 0.240 63 I C 2.263 178.311 176.117 -0.116 0.000 1.078 63 I CA 0.977 62.297 61.300 0.032 0.000 1.343 63 I CB -1.484 36.549 38.000 0.054 0.000 1.046 63 I HN 0.062 nan 8.210 nan 0.000 0.405 64 A N 1.273 124.031 122.820 -0.103 0.000 1.859 64 A HA -0.243 4.078 4.320 0.001 0.000 0.217 64 A C 2.611 180.140 177.584 -0.093 0.000 1.198 64 A CA 2.829 54.791 52.037 -0.124 0.000 0.629 64 A CB -1.161 17.788 19.000 -0.086 0.000 0.830 64 A HN 0.440 nan 8.150 nan 0.000 0.446 65 A N -0.871 121.926 122.820 -0.039 0.000 1.917 65 A HA -0.245 4.075 4.320 0.001 0.000 0.219 65 A C 1.985 179.609 177.584 0.065 0.000 1.182 65 A CA 2.467 54.512 52.037 0.014 0.000 0.633 65 A CB -0.577 18.445 19.000 0.037 0.000 0.819 65 A HN 0.546 nan 8.150 nan 0.000 0.448 66 E N -0.050 120.165 120.200 0.026 0.000 2.077 66 E HA -0.176 4.174 4.350 0.001 0.000 0.193 66 E C 1.989 178.562 176.600 -0.045 0.000 0.989 66 E CA 1.621 58.045 56.400 0.041 0.000 0.800 66 E CB -0.263 29.497 29.700 0.101 0.000 0.746 66 E HN 0.649 nan 8.360 nan 0.000 0.452 67 K N -0.711 119.504 120.400 -0.309 0.000 2.044 67 K HA -0.305 4.015 4.320 0.001 0.000 0.210 67 K C 2.157 178.722 176.600 -0.058 0.000 1.049 67 K CA 1.901 57.921 56.287 -0.444 0.000 0.927 67 K CB -0.378 31.774 32.500 -0.580 0.000 0.713 67 K HN 0.231 nan 8.250 nan 0.000 0.443 68 H N 1.001 120.005 119.070 -0.109 0.000 2.325 68 H HA -0.100 4.456 4.556 0.001 0.000 0.296 68 H C 1.709 177.028 175.328 -0.015 0.000 1.053 68 H CA 2.595 58.615 56.048 -0.046 0.000 1.204 68 H CB -0.491 29.247 29.762 -0.040 0.000 1.383 68 H HN 0.313 nan 8.280 nan 0.000 0.532 69 N N 0.275 118.978 118.700 0.004 0.000 2.242 69 N HA -0.166 4.574 4.740 0.001 0.000 0.191 69 N C 1.914 177.398 175.510 -0.043 0.000 1.005 69 N CA 1.197 54.215 53.050 -0.053 0.000 0.877 69 N CB -0.522 37.997 38.487 0.054 0.000 0.983 69 N HN 0.351 nan 8.380 nan 0.000 0.439 70 L N 0.564 121.794 121.223 0.012 0.000 1.973 70 L HA 0.054 4.394 4.340 0.001 0.000 0.208 70 L C 2.167 179.032 176.870 -0.007 0.000 1.073 70 L CA 2.097 56.969 54.840 0.053 0.000 0.746 70 L CB -1.358 40.805 42.059 0.173 0.000 0.891 70 L HN 0.171 nan 8.230 nan 0.000 0.433 71 G N 0.249 109.038 108.800 -0.019 0.000 2.553 71 G HA2 -0.332 3.628 3.960 0.001 0.000 0.218 71 G HA3 -0.332 3.628 3.960 0.001 0.000 0.218 71 G C 1.650 176.474 174.900 -0.127 0.000 1.195 71 G CA 1.635 46.701 45.100 -0.056 0.000 0.779 71 G HN 0.548 nan 8.290 nan 0.000 0.577 72 I N 0.268 120.733 120.570 -0.175 0.000 2.143 72 I HA -0.232 3.938 4.170 0.001 0.000 0.245 72 I C 2.637 178.663 176.117 -0.150 0.000 1.068 72 I CA 0.887 62.075 61.300 -0.187 0.000 1.326 72 I CB -0.437 37.414 38.000 -0.248 0.000 1.028 72 I HN 0.094 nan 8.210 nan 0.000 0.412 73 L N 0.235 121.387 121.223 -0.119 0.000 2.072 73 L HA -0.119 4.222 4.340 0.001 0.000 0.205 73 L C 2.696 179.488 176.870 -0.130 0.000 1.079 73 L CA 1.919 56.701 54.840 -0.096 0.000 0.752 73 L CB -1.654 40.376 42.059 -0.048 0.000 0.906 73 L HN 0.323 nan 8.230 nan 0.000 0.436 74 T N 0.414 114.880 114.554 -0.147 0.000 2.570 74 T HA -0.271 4.080 4.350 0.001 0.000 0.266 74 T C 1.913 176.357 174.700 -0.428 0.000 1.071 74 T CA 1.812 63.783 62.100 -0.214 0.000 1.172 74 T CB -0.133 68.619 68.868 -0.193 0.000 0.864 74 T HN 0.296 nan 8.240 nan 0.000 0.421 75 K N 0.668 120.746 120.400 -0.537 0.000 1.987 75 K HA -0.129 4.192 4.320 0.001 0.000 0.216 75 K C 2.515 178.902 176.600 -0.356 0.000 1.051 75 K CA 1.438 57.326 56.287 -0.666 0.000 0.942 75 K CB -0.298 31.959 32.500 -0.404 0.000 0.722 75 K HN 0.156 nan 8.250 nan 0.000 0.444 76 R N 1.238 121.609 120.500 -0.214 0.000 2.174 76 R HA -0.176 4.164 4.340 0.001 0.000 0.253 76 R C 1.996 178.235 176.300 -0.102 0.000 1.165 76 R CA 2.141 58.165 56.100 -0.126 0.000 0.984 76 R CB -0.258 29.986 30.300 -0.094 0.000 0.873 76 R HN 0.356 nan 8.270 nan 0.000 0.456 77 S N -0.124 115.505 115.700 -0.119 0.000 2.603 77 S HA 0.031 4.501 4.470 0.001 0.000 0.220 77 S C 0.152 174.722 174.600 -0.050 0.000 0.967 77 S CA 0.097 58.255 58.200 -0.070 0.000 0.920 77 S CB 0.038 63.204 63.200 -0.056 0.000 0.773 77 S HN 0.429 nan 8.310 nan 0.000 0.529 78 N N 0.860 119.509 118.700 -0.085 0.000 2.765 78 N HA -0.169 4.571 4.740 0.001 0.000 0.254 78 N C -0.723 174.859 175.510 0.121 0.000 1.094 78 N CA 0.725 53.788 53.050 0.020 0.000 0.680 78 N CB -2.414 36.106 38.487 0.055 0.000 0.902 78 N HN 0.491 nan 8.380 nan 0.000 0.557 79 F N -1.928 118.019 119.950 -0.006 0.000 2.925 79 F HA -0.282 4.245 4.527 0.001 0.000 0.239 79 F C 0.838 176.633 175.800 -0.009 0.000 1.009 79 F CA 1.213 59.208 58.000 -0.009 0.000 0.847 79 F CB -1.916 37.075 39.000 -0.015 0.000 0.719 79 F HN 0.072 nan 8.300 nan 0.000 0.826 80 T N 1.273 115.878 114.554 0.085 0.000 2.737 80 T HA 0.375 4.725 4.350 0.001 0.000 0.296 80 T C -1.467 173.268 174.700 0.058 0.000 0.922 80 T CA -0.951 61.188 62.100 0.064 0.000 1.079 80 T CB 0.761 69.651 68.868 0.037 0.000 0.892 80 T HN -0.072 nan 8.240 nan 0.000 0.514 81 P HA 0.454 nan 4.420 nan 0.000 0.274 81 P C -0.937 176.394 177.300 0.051 0.000 1.231 81 P CA -0.647 62.474 63.100 0.036 0.000 0.790 81 P CB 0.523 32.228 31.700 0.008 0.000 0.951 82 A N 1.696 124.544 122.820 0.046 0.000 2.366 82 A HA 0.407 4.727 4.320 0.001 0.000 0.272 82 A C 0.165 177.788 177.584 0.066 0.000 1.135 82 A CA -0.159 51.940 52.037 0.102 0.000 0.804 82 A CB -0.347 18.672 19.000 0.030 0.000 1.064 82 A HN 0.529 nan 8.150 nan 0.000 0.499 83 T N 4.129 118.782 114.554 0.165 0.000 2.761 83 T HA 0.154 4.505 4.350 0.001 0.000 0.296 83 T C 0.520 175.312 174.700 0.153 0.000 0.934 83 T CA -0.451 61.728 62.100 0.133 0.000 1.091 83 T CB -0.034 68.922 68.868 0.146 0.000 0.896 83 T HN 0.691 nan 8.240 nan 0.000 0.515 84 N N 3.138 121.888 118.700 0.084 0.000 2.340 84 N HA 0.152 4.892 4.740 0.001 0.000 0.236 84 N C 0.285 175.917 175.510 0.204 0.000 1.296 84 N CA 0.044 53.161 53.050 0.111 0.000 0.896 84 N CB 0.506 39.035 38.487 0.071 0.000 1.127 84 N HN 0.583 nan 8.380 nan 0.000 0.442 85 E N -0.639 119.730 120.200 0.283 0.000 2.410 85 E HA 0.540 4.891 4.350 0.001 0.000 0.269 85 E C -1.038 175.697 176.600 0.227 0.000 0.937 85 E CA -0.955 55.592 56.400 0.244 0.000 0.793 85 E CB 1.779 31.641 29.700 0.269 0.000 1.314 85 E HN 0.531 nan 8.360 nan 0.000 0.447 86 A N 2.356 125.262 122.820 0.144 0.000 2.478 86 A HA 0.522 4.842 4.320 0.001 0.000 0.327 86 A C -2.317 175.300 177.584 0.056 0.000 1.431 86 A CA -1.361 50.741 52.037 0.108 0.000 1.014 86 A CB -0.272 18.776 19.000 0.079 0.000 1.143 86 A HN 0.145 nan 8.150 nan 0.000 0.532 87 P HA 0.094 nan 4.420 nan 0.000 0.267 87 P C -0.462 176.824 177.300 -0.024 0.000 1.200 87 P CA 0.155 63.215 63.100 -0.066 0.000 0.772 87 P CB 0.440 32.030 31.700 -0.184 0.000 0.855 88 Q N 1.808 121.597 119.800 -0.018 0.000 2.320 88 Q HA 0.630 4.970 4.340 0.001 0.000 0.268 88 Q C -1.446 174.567 176.000 0.021 0.000 1.023 88 Q CA -0.783 55.029 55.803 0.015 0.000 0.744 88 Q CB 1.158 29.924 28.738 0.046 0.000 1.246 88 Q HN 0.492 nan 8.270 nan 0.000 0.462 89 A N 2.883 125.710 122.820 0.012 0.000 2.281 89 A HA 0.904 5.224 4.320 0.001 0.000 0.329 89 A C -0.604 177.040 177.584 0.099 0.000 1.122 89 A CA -0.283 51.768 52.037 0.023 0.000 0.850 89 A CB 1.846 20.808 19.000 -0.064 0.000 1.207 89 A HN 0.688 nan 8.150 nan 0.000 0.495 90 T N -0.136 114.520 114.554 0.170 0.000 2.932 90 T HA 0.534 4.885 4.350 0.001 0.000 0.318 90 T C -1.272 173.575 174.700 0.245 0.000 1.265 90 T CA -0.301 61.922 62.100 0.205 0.000 1.036 90 T CB 1.592 70.598 68.868 0.230 0.000 1.209 90 T HN 0.594 nan 8.240 nan 0.000 0.484 91 V N 3.612 123.661 119.914 0.224 0.000 2.823 91 V HA 0.951 5.072 4.120 0.001 0.000 0.312 91 V C -1.290 174.925 176.094 0.202 0.000 1.072 91 V CA -0.700 61.680 62.300 0.134 0.000 0.937 91 V CB 1.578 33.395 31.823 -0.009 0.000 1.013 91 V HN 0.905 nan 8.190 nan 0.000 0.430 92 F N 3.084 122.906 119.950 -0.214 0.000 2.744 92 F HA 0.785 5.312 4.527 0.001 0.000 0.311 92 F C -3.256 172.371 175.800 -0.288 0.000 1.144 92 F CA -2.212 55.646 58.000 -0.236 0.000 0.938 92 F CB 1.433 40.399 39.000 -0.056 0.000 1.292 92 F HN 0.316 nan 8.300 nan 0.000 0.444 93 P HA 0.225 nan 4.420 nan 0.000 0.290 93 P C -0.223 177.088 177.300 0.019 0.000 1.276 93 P CA -0.383 62.620 63.100 -0.162 0.000 0.808 93 P CB 2.565 34.254 31.700 -0.018 0.000 0.966 94 K N 2.850 123.222 120.400 -0.047 0.000 2.001 94 K HA -0.085 4.236 4.320 0.001 0.000 0.214 94 K C 0.850 177.486 176.600 0.060 0.000 1.050 94 K CA 1.672 57.978 56.287 0.032 0.000 0.934 94 K CB -0.127 32.364 32.500 -0.016 0.000 0.718 94 K HN 0.665 nan 8.250 nan 0.000 0.443 95 S N -0.174 115.540 115.700 0.023 0.000 2.726 95 S HA 0.508 4.978 4.470 0.001 0.000 0.308 95 S C -2.760 171.869 174.600 0.049 0.000 1.115 95 S CA -1.834 56.383 58.200 0.027 0.000 0.965 95 S CB 1.729 64.923 63.200 -0.010 0.000 1.145 95 S HN -0.030 nan 8.310 nan 0.000 0.532 96 P HA 0.153 nan 4.420 nan 0.000 0.269 96 P C -1.005 176.342 177.300 0.079 0.000 1.217 96 P CA -0.384 62.760 63.100 0.073 0.000 0.783 96 P CB 0.231 31.960 31.700 0.049 0.000 0.898 97 V N 3.454 123.441 119.914 0.123 0.000 2.389 97 V HA 0.223 4.344 4.120 0.001 0.000 0.264 97 V C 0.223 176.363 176.094 0.076 0.000 1.049 97 V CA 0.204 62.590 62.300 0.142 0.000 0.932 97 V CB -0.478 31.485 31.823 0.234 0.000 1.011 97 V HN 0.304 nan 8.190 nan 0.000 0.475 98 L N 5.850 127.094 121.223 0.035 0.000 2.441 98 L HA 0.478 4.819 4.340 0.001 0.000 0.270 98 L C -0.255 176.613 176.870 -0.004 0.000 0.973 98 L CA -0.635 54.213 54.840 0.012 0.000 0.842 98 L CB 1.993 44.049 42.059 -0.005 0.000 1.239 98 L HN 0.432 nan 8.230 nan 0.000 0.406 99 L N 3.500 124.733 121.223 0.016 0.000 2.593 99 L HA -0.039 4.302 4.340 0.001 0.000 0.287 99 L C 1.514 178.378 176.870 -0.009 0.000 1.243 99 L CA 1.376 56.226 54.840 0.017 0.000 0.890 99 L CB 0.020 42.096 42.059 0.028 0.000 1.134 99 L HN 1.046 nan 8.230 nan 0.000 0.502 100 G N 1.835 110.623 108.800 -0.019 0.000 2.328 100 G HA2 -0.253 3.707 3.960 0.001 0.000 0.256 100 G HA3 -0.253 3.707 3.960 0.001 0.000 0.256 100 G C 0.337 175.197 174.900 -0.067 0.000 1.014 100 G CA -0.190 44.890 45.100 -0.032 0.000 0.620 100 G HN 0.549 nan 8.290 nan 0.000 0.530 101 Q N 1.551 121.301 119.800 -0.083 0.000 2.279 101 Q HA 0.481 4.822 4.340 0.001 0.000 0.256 101 Q C -1.968 173.920 176.000 -0.186 0.000 0.937 101 Q CA -2.019 53.721 55.803 -0.105 0.000 0.933 101 Q CB 0.971 29.663 28.738 -0.078 0.000 1.189 101 Q HN 0.290 nan 8.270 nan 0.000 0.417 102 P HA 0.017 nan 4.420 nan 0.000 0.272 102 P C -0.082 177.019 177.300 -0.332 0.000 1.243 102 P CA 0.100 63.040 63.100 -0.267 0.000 0.803 102 P CB 0.643 32.240 31.700 -0.171 0.000 0.974 103 N N -2.196 116.257 118.700 -0.411 0.000 4.016 103 N HA 0.140 4.880 4.740 0.001 0.000 0.227 103 N C -1.896 173.474 175.510 -0.234 0.000 1.337 103 N CA -0.270 52.576 53.050 -0.339 0.000 0.817 103 N CB 0.766 38.991 38.487 -0.437 0.000 1.469 103 N HN 0.198 nan 8.380 nan 0.000 0.448 104 T N 1.374 115.904 114.554 -0.040 0.000 2.848 104 T HA 0.494 4.844 4.350 0.001 0.000 0.285 104 T C -0.610 174.075 174.700 -0.025 0.000 0.995 104 T CA -0.410 61.711 62.100 0.035 0.000 0.970 104 T CB 1.578 70.423 68.868 -0.039 0.000 0.976 104 T HN 0.318 nan 8.240 nan 0.000 0.441 105 L N 3.641 124.701 121.223 -0.273 0.000 2.350 105 L HA 0.614 4.955 4.340 0.001 0.000 0.275 105 L C -0.749 175.862 176.870 -0.433 0.000 1.099 105 L CA -0.407 54.064 54.840 -0.615 0.000 0.808 105 L CB 0.548 41.942 42.059 -1.109 0.000 1.149 105 L HN 0.604 nan 8.230 nan 0.000 0.442 106 I N 3.492 123.834 120.570 -0.379 0.000 2.498 106 I HA 0.267 4.437 4.170 0.001 0.000 0.290 106 I C -0.979 175.059 176.117 -0.131 0.000 1.032 106 I CA -0.516 60.609 61.300 -0.291 0.000 1.073 106 I CB 1.886 39.437 38.000 -0.748 0.000 1.251 106 I HN 0.473 nan 8.210 nan 0.000 0.426 107 c N 6.997 125.627 118.600 0.049 0.000 2.251 107 c HA 0.437 5.008 4.570 0.001 0.000 0.323 107 c C -0.280 173.799 174.090 -0.018 0.000 1.241 107 c CA -0.566 55.695 56.329 -0.113 0.000 1.601 107 c CB -0.448 41.756 42.510 -0.511 0.000 2.251 107 c HN 0.621 nan 8.230 nan 0.000 0.488 108 F N 6.820 126.777 119.950 0.013 0.000 2.375 108 F HA 0.562 5.089 4.527 0.001 0.000 0.362 108 F C -0.174 175.643 175.800 0.028 0.000 1.129 108 F CA -0.200 57.850 58.000 0.083 0.000 1.154 108 F CB 0.683 39.827 39.000 0.240 0.000 1.205 108 F HN 0.350 nan 8.300 nan 0.000 0.513 109 V N 6.315 125.959 119.914 -0.451 0.000 2.394 109 V HA 0.312 4.432 4.120 0.001 0.000 0.282 109 V C -0.231 175.558 176.094 -0.508 0.000 1.031 109 V CA -0.480 61.608 62.300 -0.354 0.000 0.881 109 V CB 1.423 33.094 31.823 -0.254 0.000 0.982 109 V HN 0.654 nan 8.190 nan 0.000 0.451 110 D N 2.929 123.153 120.400 -0.293 0.000 2.525 110 D HA 0.289 4.930 4.640 0.001 0.000 0.249 110 D C 0.541 176.813 176.300 -0.047 0.000 1.072 110 D CA -0.665 53.233 54.000 -0.169 0.000 1.067 110 D CB 1.443 42.249 40.800 0.010 0.000 1.282 110 D HN 0.555 nan 8.370 nan 0.000 0.587 111 N N -0.246 118.457 118.700 0.005 0.000 2.708 111 N HA -0.196 4.544 4.740 0.001 0.000 0.249 111 N C -0.615 174.927 175.510 0.054 0.000 1.097 111 N CA 0.404 53.478 53.050 0.039 0.000 0.710 111 N CB -1.220 37.290 38.487 0.038 0.000 1.032 111 N HN 0.345 nan 8.380 nan 0.000 0.551 112 I N -0.205 120.404 120.570 0.065 0.000 2.823 112 I HA 0.395 4.566 4.170 0.001 0.000 0.290 112 I C 0.216 176.487 176.117 0.257 0.000 1.091 112 I CA -0.100 61.192 61.300 -0.014 0.000 1.365 112 I CB 0.405 38.406 38.000 0.002 0.000 1.427 112 I HN 0.210 nan 8.210 nan 0.000 0.583 113 F N 6.075 125.973 119.950 -0.087 0.000 2.573 113 F HA 0.033 4.560 4.527 0.001 0.000 0.292 113 F C -2.771 173.189 175.800 0.267 0.000 0.952 113 F CA -1.078 56.972 58.000 0.082 0.000 0.928 113 F CB 0.254 39.375 39.000 0.202 0.000 1.356 113 F HN 0.199 nan 8.300 nan 0.000 0.557 114 P HA 0.143 nan 4.420 nan 0.000 0.268 114 P C -2.495 174.507 177.300 -0.496 0.000 1.208 114 P CA -0.846 61.709 63.100 -0.909 0.000 0.777 114 P CB 0.228 31.584 31.700 -0.572 0.000 0.875 115 P HA -0.013 nan 4.420 nan 0.000 0.248 115 P C -0.514 175.934 177.300 -1.420 0.000 1.553 115 P CA 0.619 62.863 63.100 -1.427 0.000 0.901 115 P CB -0.393 30.171 31.700 -1.893 0.000 1.816 116 V N 2.650 122.099 119.914 -0.775 0.000 2.559 116 V HA 0.412 4.533 4.120 0.001 0.000 0.289 116 V C -0.013 175.866 176.094 -0.359 0.000 1.036 116 V CA -0.559 61.430 62.300 -0.519 0.000 0.887 116 V CB 2.223 33.646 31.823 -0.667 0.000 1.022 116 V HN 0.177 nan 8.190 nan 0.000 0.442 117 I N 3.373 123.913 120.570 -0.051 0.000 3.279 117 I HA 0.633 4.804 4.170 0.001 0.000 0.315 117 I C -1.316 174.749 176.117 -0.086 0.000 1.187 117 I CA -0.710 60.544 61.300 -0.076 0.000 0.953 117 I CB 2.833 40.776 38.000 -0.095 0.000 1.279 117 I HN 0.521 nan 8.210 nan 0.000 0.465 118 N N 4.504 123.140 118.700 -0.108 0.000 2.577 118 N HA 0.470 5.210 4.740 0.001 0.000 0.275 118 N C -1.618 173.816 175.510 -0.127 0.000 1.091 118 N CA -0.261 52.726 53.050 -0.105 0.000 0.843 118 N CB 1.482 39.922 38.487 -0.078 0.000 1.295 118 N HN 0.386 nan 8.380 nan 0.000 0.530 119 I N 2.084 122.558 120.570 -0.159 0.000 2.377 119 I HA 0.382 4.553 4.170 0.001 0.000 0.293 119 I C 0.305 176.312 176.117 -0.182 0.000 0.987 119 I CA -0.416 60.758 61.300 -0.211 0.000 1.185 119 I CB 1.821 39.661 38.000 -0.267 0.000 1.341 119 I HN 0.326 nan 8.210 nan 0.000 0.455 120 T N 0.242 114.661 114.554 -0.225 0.000 2.900 120 T HA 0.520 4.871 4.350 0.001 0.000 0.303 120 T C -1.009 173.554 174.700 -0.228 0.000 1.142 120 T CA -0.862 61.168 62.100 -0.116 0.000 1.007 120 T CB 1.424 70.274 68.868 -0.029 0.000 1.156 120 T HN 0.389 nan 8.240 nan 0.000 0.490 121 W N 0.455 121.746 121.300 -0.015 0.000 2.367 121 W HA 0.809 5.470 4.660 0.001 0.000 0.369 121 W C -0.584 175.949 176.519 0.022 0.000 1.276 121 W CA -1.020 56.327 57.345 0.003 0.000 1.415 121 W CB 0.857 30.321 29.460 0.006 0.000 1.306 121 W HN 0.584 nan 8.180 nan 0.000 0.669 122 L N 1.607 123.022 121.223 0.320 0.000 2.676 122 L HA 0.325 4.665 4.340 0.001 0.000 0.262 122 L C -0.558 176.390 176.870 0.130 0.000 0.932 122 L CA -0.812 54.131 54.840 0.172 0.000 0.932 122 L CB 1.824 43.945 42.059 0.103 0.000 1.355 122 L HN 0.382 nan 8.230 nan 0.000 0.421 123 R N 3.410 123.905 120.500 -0.008 0.000 2.460 123 R HA 0.441 4.782 4.340 0.001 0.000 0.303 123 R C -0.255 175.953 176.300 -0.154 0.000 0.968 123 R CA -0.458 55.475 56.100 -0.277 0.000 0.889 123 R CB 0.936 30.953 30.300 -0.470 0.000 1.123 123 R HN 0.716 nan 8.270 nan 0.000 0.455 124 N N 2.850 121.460 118.700 -0.150 0.000 2.669 124 N HA -0.208 4.533 4.740 0.001 0.000 0.266 124 N C -0.692 174.805 175.510 -0.022 0.000 1.024 124 N CA 1.466 54.480 53.050 -0.061 0.000 0.766 124 N CB -1.074 37.369 38.487 -0.073 0.000 0.898 124 N HN 0.837 nan 8.380 nan 0.000 0.548 125 S N -2.226 113.479 115.700 0.007 0.000 3.270 125 S HA -0.266 4.205 4.470 0.001 0.000 0.330 125 S C 0.389 174.996 174.600 0.011 0.000 1.222 125 S CA 1.504 59.713 58.200 0.015 0.000 0.971 125 S CB -0.477 62.726 63.200 0.005 0.000 1.007 125 S HN 0.602 nan 8.310 nan 0.000 0.614 126 K N 1.228 121.632 120.400 0.006 0.000 2.259 126 K HA 0.467 4.788 4.320 0.001 0.000 0.249 126 K C 0.247 176.864 176.600 0.029 0.000 0.942 126 K CA -0.348 55.946 56.287 0.012 0.000 0.816 126 K CB 1.692 34.194 32.500 0.002 0.000 1.155 126 K HN 0.269 nan 8.250 nan 0.000 0.428 127 S N 0.654 116.376 115.700 0.037 0.000 2.576 127 S HA 0.370 4.841 4.470 0.001 0.000 0.276 127 S C -0.048 174.592 174.600 0.067 0.000 1.339 127 S CA -0.640 57.595 58.200 0.059 0.000 1.039 127 S CB 0.758 63.987 63.200 0.049 0.000 0.902 127 S HN 0.246 nan 8.310 nan 0.000 0.516 128 V N 2.185 122.161 119.914 0.104 0.000 2.823 128 V HA 0.657 4.777 4.120 0.001 0.000 0.312 128 V C -0.001 176.158 176.094 0.107 0.000 1.072 128 V CA -0.728 61.631 62.300 0.100 0.000 0.937 128 V CB 2.062 33.953 31.823 0.113 0.000 1.013 128 V HN 1.056 nan 8.190 nan 0.000 0.430 129 T N 2.162 116.762 114.554 0.076 0.000 2.893 129 T HA 0.648 4.998 4.350 0.001 0.000 0.291 129 T C -0.936 173.794 174.700 0.051 0.000 1.028 129 T CA -0.154 61.987 62.100 0.067 0.000 0.995 129 T CB 1.451 70.351 68.868 0.054 0.000 1.051 129 T HN 1.101 nan 8.240 nan 0.000 0.470 130 D N 0.280 120.708 120.400 0.047 0.000 10.730 130 D HA 0.100 4.741 4.640 0.001 0.000 0.336 130 D C 0.907 177.219 176.300 0.020 0.000 3.136 130 D CA 2.141 56.164 54.000 0.039 0.000 2.711 130 D CB -0.653 40.169 40.800 0.038 0.000 1.218 130 D HN 1.170 nan 8.370 nan 0.000 0.943 131 G N 0.017 108.829 108.800 0.020 0.000 2.143 131 G HA2 -0.060 3.900 3.960 0.001 0.000 0.249 131 G HA3 -0.060 3.900 3.960 0.001 0.000 0.249 131 G C 0.126 175.003 174.900 -0.038 0.000 0.981 131 G CA 0.229 45.326 45.100 -0.004 0.000 0.665 131 G HN 1.094 nan 8.290 nan 0.000 0.528 132 V N 0.627 120.549 119.914 0.013 0.000 2.444 132 V HA 0.675 4.796 4.120 0.001 0.000 0.294 132 V C -0.488 175.702 176.094 0.159 0.000 1.022 132 V CA -0.967 61.358 62.300 0.041 0.000 0.850 132 V CB 1.606 33.464 31.823 0.058 0.000 0.992 132 V HN 0.393 nan 8.190 nan 0.000 0.426 133 Y N 3.794 124.168 120.300 0.123 0.000 2.485 133 Y HA 0.700 5.251 4.550 0.001 0.000 0.345 133 Y C -0.335 175.706 175.900 0.235 0.000 0.998 133 Y CA -0.731 57.478 58.100 0.181 0.000 1.059 133 Y CB 1.986 40.559 38.460 0.188 0.000 1.234 133 Y HN 0.674 nan 8.280 nan 0.000 0.461 134 E N 2.867 122.761 120.200 -0.510 0.000 2.256 134 E HA 0.376 4.726 4.350 0.001 0.000 0.268 134 E C -1.249 175.112 176.600 -0.399 0.000 0.877 134 E CA -0.909 55.311 56.400 -0.300 0.000 0.757 134 E CB 1.473 31.002 29.700 -0.286 0.000 1.183 134 E HN 0.747 nan 8.360 nan 0.000 0.418 135 T N 0.722 115.241 114.554 -0.057 0.000 2.904 135 T HA 0.344 4.694 4.350 0.001 0.000 0.290 135 T C 0.465 175.036 174.700 -0.216 0.000 1.018 135 T CA -0.802 61.328 62.100 0.050 0.000 1.075 135 T CB 1.381 70.326 68.868 0.127 0.000 0.986 135 T HN 0.257 nan 8.240 nan 0.000 0.523 136 S N 0.834 116.435 115.700 -0.164 0.000 2.589 136 S HA 0.318 4.789 4.470 0.001 0.000 0.265 136 S C 0.054 174.497 174.600 -0.261 0.000 1.342 136 S CA -0.639 57.382 58.200 -0.298 0.000 1.005 136 S CB -0.227 62.859 63.200 -0.191 0.000 0.909 136 S HN 0.513 nan 8.310 nan 0.000 0.555 137 F N 1.227 121.096 119.950 -0.136 0.000 2.607 137 F HA 0.151 4.679 4.527 0.001 0.000 0.374 137 F C 0.453 176.270 175.800 0.030 0.000 1.104 137 F CA 0.324 58.296 58.000 -0.047 0.000 1.296 137 F CB -0.154 38.796 39.000 -0.084 0.000 1.085 137 F HN 0.210 nan 8.300 nan 0.000 0.584 138 L N 4.361 125.640 121.223 0.094 0.000 2.362 138 L HA 0.483 4.823 4.340 0.001 0.000 0.275 138 L C -0.648 176.179 176.870 -0.072 0.000 0.998 138 L CA -1.490 53.266 54.840 -0.140 0.000 0.820 138 L CB 1.799 43.490 42.059 -0.613 0.000 1.270 138 L HN 0.390 nan 8.230 nan 0.000 0.415 139 V N -0.099 119.653 119.914 -0.270 0.000 2.673 139 V HA 0.233 4.354 4.120 0.001 0.000 0.303 139 V C -0.067 175.801 176.094 -0.376 0.000 1.046 139 V CA -0.326 61.635 62.300 -0.565 0.000 1.126 139 V CB 0.245 31.685 31.823 -0.637 0.000 0.934 139 V HN 0.722 nan 8.190 nan 0.000 0.487 140 N N 3.272 121.699 118.700 -0.455 0.000 2.361 140 N HA 0.371 5.112 4.740 0.001 0.000 0.302 140 N C 0.847 176.139 175.510 -0.364 0.000 1.074 140 N CA -0.644 52.212 53.050 -0.324 0.000 0.850 140 N CB 2.009 40.352 38.487 -0.239 0.000 1.228 140 N HN 0.797 nan 8.380 nan 0.000 0.491 141 R N 1.168 121.507 120.500 -0.269 0.000 2.162 141 R HA -0.204 4.136 4.340 0.001 0.000 0.245 141 R C 0.120 176.243 176.300 -0.296 0.000 1.129 141 R CA 2.065 58.012 56.100 -0.254 0.000 0.940 141 R CB -0.233 29.986 30.300 -0.135 0.000 0.875 141 R HN 0.706 nan 8.270 nan 0.000 0.437 142 D N 0.048 120.354 120.400 -0.156 0.000 2.841 142 D HA -0.067 4.573 4.640 0.001 0.000 0.244 142 D C -0.603 175.687 176.300 -0.017 0.000 1.228 142 D CA 0.096 54.088 54.000 -0.014 0.000 0.872 142 D CB -0.836 39.945 40.800 -0.033 0.000 1.082 142 D HN 0.480 nan 8.370 nan 0.000 0.457 143 H N -0.897 118.012 119.070 -0.269 0.000 2.635 143 H HA -0.227 4.329 4.556 0.001 0.000 0.314 143 H C 0.635 175.661 175.328 -0.503 0.000 1.071 143 H CA 0.985 56.807 56.048 -0.377 0.000 1.144 143 H CB -2.067 27.521 29.762 -0.290 0.000 1.405 143 H HN 0.510 nan 8.280 nan 0.000 0.398 144 S N -1.552 113.934 115.700 -0.356 0.000 2.677 144 S HA 0.813 5.284 4.470 0.001 0.000 0.290 144 S C -0.123 174.259 174.600 -0.363 0.000 1.124 144 S CA -0.896 57.191 58.200 -0.189 0.000 1.017 144 S CB 1.985 65.154 63.200 -0.051 0.000 1.215 144 S HN 0.117 nan 8.310 nan 0.000 0.524 145 F N 0.325 120.300 119.950 0.041 0.000 2.613 145 F HA 0.588 5.115 4.527 0.001 0.000 0.314 145 F C -0.008 175.850 175.800 0.096 0.000 1.075 145 F CA -0.519 57.534 58.000 0.090 0.000 0.945 145 F CB 2.080 41.143 39.000 0.104 0.000 1.310 145 F HN 0.872 nan 8.300 nan 0.000 0.467 146 H N 0.363 119.484 119.070 0.086 0.000 2.974 146 H HA 0.658 5.214 4.556 0.001 0.000 0.366 146 H C -1.948 173.303 175.328 -0.129 0.000 1.155 146 H CA -1.020 54.935 56.048 -0.155 0.000 1.186 146 H CB 2.416 31.988 29.762 -0.316 0.000 1.799 146 H HN 0.714 nan 8.280 nan 0.000 0.541 147 K N 2.008 122.210 120.400 -0.330 0.000 2.533 147 K HA 0.581 4.901 4.320 0.001 0.000 0.272 147 K C -1.802 174.611 176.600 -0.311 0.000 0.985 147 K CA -0.881 55.193 56.287 -0.355 0.000 0.876 147 K CB 2.252 34.519 32.500 -0.388 0.000 1.452 147 K HN 0.413 nan 8.250 nan 0.000 0.439 148 L N 0.754 121.830 121.223 -0.246 0.000 2.436 148 L HA 0.411 4.751 4.340 0.001 0.000 0.268 148 L C -0.531 176.090 176.870 -0.415 0.000 0.974 148 L CA -0.417 54.248 54.840 -0.292 0.000 0.826 148 L CB 1.946 43.843 42.059 -0.270 0.000 1.291 148 L HN 0.397 nan 8.230 nan 0.000 0.406 149 S N 1.398 116.923 115.700 -0.292 0.000 2.451 149 S HA 0.731 5.201 4.470 0.001 0.000 0.301 149 S C -1.274 173.355 174.600 0.048 0.000 1.116 149 S CA -0.311 57.895 58.200 0.011 0.000 1.093 149 S CB 0.414 63.770 63.200 0.260 0.000 1.017 149 S HN 0.330 nan 8.310 nan 0.000 0.482 150 Y N 2.999 123.457 120.300 0.263 0.000 2.352 150 Y HA 0.587 5.138 4.550 0.001 0.000 0.339 150 Y C -0.244 175.415 175.900 -0.403 0.000 0.992 150 Y CA -0.949 57.129 58.100 -0.036 0.000 1.100 150 Y CB 1.257 39.728 38.460 0.019 0.000 1.192 150 Y HN 0.447 nan 8.280 nan 0.000 0.458 151 L N 4.738 125.525 121.223 -0.727 0.000 2.324 151 L HA 0.481 4.822 4.340 0.001 0.000 0.274 151 L C 0.022 176.704 176.870 -0.313 0.000 1.012 151 L CA -0.484 53.833 54.840 -0.872 0.000 0.859 151 L CB 0.762 41.756 42.059 -1.776 0.000 1.224 151 L HN 0.702 nan 8.230 nan 0.000 0.429 152 T N 2.196 116.690 114.554 -0.099 0.000 2.851 152 T HA 0.575 4.925 4.350 0.001 0.000 0.298 152 T C -0.025 174.781 174.700 0.177 0.000 0.977 152 T CA -0.100 62.022 62.100 0.037 0.000 1.126 152 T CB 0.405 69.258 68.868 -0.025 0.000 0.916 152 T HN 0.543 nan 8.240 nan 0.000 0.529 153 F N 0.983 120.843 119.950 -0.151 0.000 3.698 153 F HA 0.818 5.345 4.527 0.001 0.000 0.330 153 F C -1.981 173.794 175.800 -0.042 0.000 1.176 153 F CA -2.096 55.861 58.000 -0.073 0.000 0.899 153 F CB 0.782 39.738 39.000 -0.074 0.000 1.645 153 F HN 0.521 nan 8.300 nan 0.000 0.522 154 I N 1.177 121.557 120.570 -0.316 0.000 2.610 154 I HA 0.392 4.563 4.170 0.001 0.000 0.289 154 I C -2.802 173.290 176.117 -0.043 0.000 1.163 154 I CA -1.898 59.191 61.300 -0.351 0.000 1.044 154 I CB 2.516 40.467 38.000 -0.082 0.000 1.251 154 I HN 0.260 nan 8.210 nan 0.000 0.424 155 P HA 0.061 nan 4.420 nan 0.000 0.268 155 P C -0.850 176.564 177.300 0.190 0.000 1.208 155 P CA 0.080 63.295 63.100 0.190 0.000 0.777 155 P CB 0.657 32.415 31.700 0.097 0.000 0.875 156 S N 0.582 116.427 115.700 0.241 0.000 2.546 156 S HA 0.209 4.680 4.470 0.001 0.000 0.272 156 S C 0.690 175.368 174.600 0.131 0.000 1.140 156 S CA -0.542 57.758 58.200 0.167 0.000 0.920 156 S CB 0.939 64.251 63.200 0.187 0.000 1.083 156 S HN 0.448 nan 8.310 nan 0.000 0.476 157 D N 2.789 123.238 120.400 0.082 0.000 2.172 157 D HA -0.183 4.457 4.640 0.001 0.000 0.196 157 D C 1.306 177.639 176.300 0.055 0.000 0.999 157 D CA 2.671 56.705 54.000 0.056 0.000 0.856 157 D CB 0.159 40.983 40.800 0.039 0.000 0.934 157 D HN 0.740 nan 8.370 nan 0.000 0.453 158 D N -0.347 120.090 120.400 0.062 0.000 2.178 158 D HA -0.095 4.545 4.640 0.001 0.000 0.217 158 D C 0.164 176.505 176.300 0.068 0.000 0.992 158 D CA 0.024 54.056 54.000 0.052 0.000 0.895 158 D CB -1.240 39.583 40.800 0.039 0.000 1.031 158 D HN 0.064 nan 8.370 nan 0.000 0.453 159 D N 1.229 121.675 120.400 0.076 0.000 3.595 159 D HA -0.068 4.573 4.640 0.001 0.000 0.171 159 D C 0.307 176.663 176.300 0.094 0.000 1.006 159 D CA 0.824 54.857 54.000 0.054 0.000 0.660 159 D CB 0.115 41.016 40.800 0.168 0.000 1.108 159 D HN 0.417 nan 8.370 nan 0.000 0.529 160 I N -0.665 119.877 120.570 -0.046 0.000 2.647 160 I HA 0.601 4.771 4.170 0.001 0.000 0.295 160 I C -1.279 174.835 176.117 -0.006 0.000 1.078 160 I CA -0.955 60.420 61.300 0.125 0.000 1.048 160 I CB 1.850 39.998 38.000 0.245 0.000 1.239 160 I HN 0.036 nan 8.210 nan 0.000 0.421 161 Y N 2.322 122.698 120.300 0.127 0.000 2.570 161 Y HA 0.715 5.266 4.550 0.001 0.000 0.345 161 Y C -0.696 175.310 175.900 0.175 0.000 1.014 161 Y CA -0.979 57.219 58.100 0.163 0.000 1.063 161 Y CB 1.735 40.288 38.460 0.154 0.000 1.272 161 Y HN 0.530 nan 8.280 nan 0.000 0.477 162 D N -0.000 120.610 120.400 0.351 0.000 2.753 162 D HA 0.246 4.887 4.640 0.001 0.000 0.224 162 D C -1.582 174.744 176.300 0.042 0.000 1.213 162 D CA -0.337 53.794 54.000 0.218 0.000 0.833 162 D CB 2.871 43.797 40.800 0.209 0.000 1.607 162 D HN 0.600 nan 8.370 nan 0.000 0.463 163 c N 2.429 120.943 118.600 -0.144 0.000 2.239 163 c HA 0.378 4.948 4.570 0.001 0.000 0.323 163 c C 0.203 174.109 174.090 -0.306 0.000 1.205 163 c CA -0.671 55.367 56.329 -0.484 0.000 1.584 163 c CB -0.704 41.366 42.510 -0.733 0.000 2.201 163 c HN 0.467 nan 8.230 nan 0.000 0.475 164 K N 5.066 125.303 120.400 -0.273 0.000 2.297 164 K HA 0.545 4.865 4.320 0.001 0.000 0.286 164 K C -0.962 175.525 176.600 -0.189 0.000 1.053 164 K CA -0.213 55.975 56.287 -0.165 0.000 0.940 164 K CB 0.704 33.144 32.500 -0.100 0.000 1.019 164 K HN 0.657 nan 8.250 nan 0.000 0.475 165 V N 4.887 124.721 119.914 -0.134 0.000 2.407 165 V HA 0.274 4.395 4.120 0.001 0.000 0.291 165 V C -0.601 175.453 176.094 -0.067 0.000 1.018 165 V CA -0.827 61.399 62.300 -0.123 0.000 0.842 165 V CB 1.333 33.081 31.823 -0.126 0.000 0.996 165 V HN 0.818 nan 8.190 nan 0.000 0.426 166 E N 3.142 123.304 120.200 -0.062 0.000 2.183 166 E HA 0.724 5.075 4.350 0.001 0.000 0.271 166 E C -1.278 175.324 176.600 0.002 0.000 0.919 166 E CA -0.749 55.636 56.400 -0.025 0.000 0.781 166 E CB 2.665 32.344 29.700 -0.034 0.000 1.140 166 E HN 0.778 nan 8.360 nan 0.000 0.402 167 H N 0.721 119.712 119.070 -0.130 0.000 3.024 167 H HA 0.129 4.685 4.556 0.001 0.000 0.324 167 H C -0.593 174.692 175.328 -0.073 0.000 1.347 167 H CA -0.701 55.211 56.048 -0.228 0.000 1.182 167 H CB 0.484 30.140 29.762 -0.177 0.000 1.889 167 H HN 0.526 nan 8.280 nan 0.000 0.528 168 W N 1.985 122.910 121.300 -0.625 0.000 2.611 168 W HA 0.119 4.779 4.660 0.001 0.000 0.251 168 W C 1.529 177.861 176.519 -0.310 0.000 1.265 168 W CA 1.106 58.202 57.345 -0.415 0.000 1.295 168 W CB -0.792 28.403 29.460 -0.443 0.000 1.129 168 W HN 0.748 nan 8.180 nan 0.000 0.630 169 G N 0.130 108.844 108.800 -0.144 0.000 3.181 169 G HA2 0.319 4.279 3.960 0.001 0.000 0.219 169 G HA3 0.319 4.279 3.960 0.001 0.000 0.219 169 G C -0.030 174.946 174.900 0.128 0.000 1.182 169 G CA -0.080 45.095 45.100 0.125 0.000 0.791 169 G HN 0.012 nan 8.290 nan 0.000 0.537 170 L N 0.504 121.782 121.223 0.091 0.000 2.476 170 L HA 0.288 4.629 4.340 0.001 0.000 0.269 170 L C 1.179 178.080 176.870 0.052 0.000 0.965 170 L CA -0.995 53.888 54.840 0.072 0.000 0.845 170 L CB 2.133 44.235 42.059 0.073 0.000 1.259 170 L HN 0.091 nan 8.230 nan 0.000 0.403 171 E N 2.731 122.955 120.200 0.040 0.000 2.038 171 E HA -0.179 4.172 4.350 0.001 0.000 0.195 171 E C -0.034 176.581 176.600 0.026 0.000 1.000 171 E CA 1.323 57.740 56.400 0.029 0.000 0.803 171 E CB -0.136 29.576 29.700 0.022 0.000 0.750 171 E HN 0.753 nan 8.360 nan 0.000 0.448 172 E N 1.018 121.232 120.200 0.024 0.000 2.256 172 E HA 0.537 4.887 4.350 0.001 0.000 0.268 172 E C -2.734 173.877 176.600 0.017 0.000 0.877 172 E CA -2.873 53.538 56.400 0.018 0.000 0.757 172 E CB 1.613 31.321 29.700 0.013 0.000 1.183 172 E HN -0.240 nan 8.360 nan 0.000 0.418 173 P HA -0.175 nan 4.420 nan 0.000 0.268 173 P C -0.773 176.528 177.300 0.001 0.000 1.171 173 P CA 0.167 63.269 63.100 0.003 0.000 0.761 173 P CB 0.399 32.096 31.700 -0.004 0.000 0.786 174 V N 4.338 124.247 119.914 -0.008 0.000 2.532 174 V HA 0.399 4.519 4.120 0.001 0.000 0.295 174 V C 0.271 176.352 176.094 -0.021 0.000 1.041 174 V CA -0.320 61.976 62.300 -0.008 0.000 0.926 174 V CB 1.173 32.990 31.823 -0.010 0.000 0.992 174 V HN 0.305 nan 8.190 nan 0.000 0.457 175 L N 4.950 126.172 121.223 -0.002 0.000 2.441 175 L HA 0.528 4.868 4.340 0.001 0.000 0.270 175 L C -0.489 176.406 176.870 0.042 0.000 0.973 175 L CA -0.759 54.085 54.840 0.006 0.000 0.842 175 L CB 1.917 43.989 42.059 0.023 0.000 1.239 175 L HN 0.416 nan 8.230 nan 0.000 0.406 176 K N 2.054 122.471 120.400 0.028 0.000 2.248 176 K HA 0.348 4.669 4.320 0.001 0.000 0.281 176 K C -0.652 176.044 176.600 0.161 0.000 1.054 176 K CA -0.544 55.792 56.287 0.082 0.000 0.903 176 K CB 1.335 33.859 32.500 0.040 0.000 1.077 176 K HN 0.423 nan 8.250 nan 0.000 0.474 177 H N 1.111 120.252 119.070 0.119 0.000 2.496 177 H HA 0.521 5.078 4.556 0.001 0.000 0.342 177 H C -1.325 174.176 175.328 0.288 0.000 1.170 177 H CA -0.265 55.883 56.048 0.167 0.000 1.274 177 H CB 0.919 30.745 29.762 0.106 0.000 1.538 177 H HN 0.654 nan 8.280 nan 0.000 0.542 178 W N 3.782 124.642 121.300 -0.733 0.000 3.645 178 W HA 0.341 5.002 4.660 0.001 0.000 0.285 178 W C -1.937 174.342 176.519 -0.400 0.000 1.266 178 W CA -0.416 56.688 57.345 -0.401 0.000 1.212 178 W CB 1.038 30.424 29.460 -0.123 0.000 1.306 178 W HN 0.842 nan 8.180 nan 0.000 0.552 179 E N 4.045 123.490 120.200 -1.258 0.000 2.416 179 E HA 0.474 4.824 4.350 0.001 0.000 0.280 179 E C -2.879 172.906 176.600 -1.357 0.000 1.055 179 E CA -1.966 53.807 56.400 -1.045 0.000 0.825 179 E CB 2.334 31.839 29.700 -0.325 0.000 1.312 179 E HN 0.113 nan 8.360 nan 0.000 0.452 180 P HA 0.048 nan 4.420 nan 0.000 0.280 180 P C -0.338 176.820 177.300 -0.236 0.000 1.244 180 P CA -0.173 62.672 63.100 -0.426 0.000 0.784 180 P CB 0.989 32.614 31.700 -0.124 0.000 0.913 181 E N 0.000 120.102 120.200 -0.163 0.000 2.725 181 E HA 0.000 4.350 4.350 0.001 0.000 0.291 181 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 181 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440