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 1pm7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKARELDVPG AWEITPTIHV DSRGLFFEWL TDHGFRAFAG HSLDVRQVNC DATA SEQUENCE SVSSAGVLRG LHFAQLPPSQ AKYVTCVSGS VFDVVVDIRE GSPTFGRWDS DATA SEQUENCE VLLDDQDRRT IYVSEGLAHG FLALQDNSTV MYLCSAEYNP QREHTICATD DATA SEQUENCE PTLAVDWPLV DGAAPSLSDR DAAAPSFEDV RASGLLPRWE QTQRFIGEM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 K N 0.151 120.567 120.400 0.028 0.000 2.588 2 K HA 0.838 5.152 4.320 -0.010 0.000 0.250 2 K C -2.136 174.466 176.600 0.004 0.000 0.972 2 K CA -0.305 55.993 56.287 0.017 0.000 0.821 2 K CB 2.418 34.920 32.500 0.002 0.000 1.249 2 K HN 0.951 nan 8.250 nan 0.000 0.442 3 A N 3.646 126.467 122.820 0.001 0.000 2.318 3 A HA 0.657 4.971 4.320 -0.010 0.000 0.317 3 A C -1.049 176.581 177.584 0.077 0.000 1.159 3 A CA -0.656 51.345 52.037 -0.061 0.000 0.799 3 A CB 0.931 19.767 19.000 -0.273 0.000 1.194 3 A HN 0.727 nan 8.150 nan 0.000 0.479 4 R N 2.857 123.429 120.500 0.120 0.000 2.473 4 R HA 0.321 4.655 4.340 -0.010 0.000 0.303 4 R C -0.731 175.584 176.300 0.026 0.000 1.002 4 R CA -0.301 55.850 56.100 0.086 0.000 0.884 4 R CB 0.989 31.292 30.300 0.005 0.000 1.173 4 R HN 0.875 nan 8.270 nan 0.000 0.464 5 E N 4.457 124.592 120.200 -0.108 0.000 2.384 5 E HA 0.048 4.392 4.350 -0.010 0.000 0.266 5 E C -0.248 176.126 176.600 -0.378 0.000 1.012 5 E CA -0.200 55.809 56.400 -0.652 0.000 0.901 5 E CB 0.728 30.042 29.700 -0.644 0.000 0.967 5 E HN 0.485 nan 8.360 nan 0.000 0.435 6 L N 3.306 124.285 121.223 -0.406 0.000 2.482 6 L HA 0.044 4.378 4.340 -0.010 0.000 0.242 6 L C 1.084 177.805 176.870 -0.247 0.000 1.210 6 L CA -0.595 54.089 54.840 -0.259 0.000 0.819 6 L CB 0.290 42.222 42.059 -0.212 0.000 1.203 6 L HN 0.646 nan 8.230 nan 0.000 0.495 7 D N -0.366 119.907 120.400 -0.212 0.000 2.312 7 D HA -0.018 4.616 4.640 -0.010 0.000 0.211 7 D C 0.286 176.475 176.300 -0.185 0.000 0.964 7 D CA 0.714 54.594 54.000 -0.199 0.000 0.877 7 D CB 0.113 40.778 40.800 -0.225 0.000 0.924 7 D HN 0.018 nan 8.370 nan 0.000 0.515 8 V N 3.101 122.908 119.914 -0.178 0.000 2.368 8 V HA 0.157 4.271 4.120 -0.010 0.000 0.266 8 V C -2.109 173.892 176.094 -0.155 0.000 1.045 8 V CA -1.578 60.645 62.300 -0.129 0.000 0.899 8 V CB 1.285 33.057 31.823 -0.084 0.000 1.006 8 V HN -0.103 nan 8.190 nan 0.000 0.470 9 P HA 0.259 nan 4.420 nan 0.000 0.268 9 P C 0.900 178.146 177.300 -0.090 0.000 1.204 9 P CA 0.975 64.004 63.100 -0.119 0.000 0.768 9 P CB 0.725 32.482 31.700 0.095 0.000 0.842 10 G N 1.106 109.699 108.800 -0.345 0.000 2.176 10 G HA2 -0.006 3.948 3.960 -0.010 0.000 0.232 10 G HA3 -0.006 3.948 3.960 -0.010 0.000 0.232 10 G C 0.117 175.025 174.900 0.013 0.000 0.986 10 G CA -0.043 45.032 45.100 -0.042 0.000 0.643 10 G HN 0.864 nan 8.290 nan 0.000 0.522 11 A N -0.258 122.377 122.820 -0.308 0.000 2.386 11 A HA 0.776 5.090 4.320 -0.010 0.000 0.311 11 A C -0.716 176.745 177.584 -0.205 0.000 1.068 11 A CA -0.608 51.402 52.037 -0.044 0.000 0.743 11 A CB 1.451 20.420 19.000 -0.051 0.000 1.258 11 A HN 0.652 nan 8.150 nan 0.000 0.429 12 W N 0.927 122.222 121.300 -0.009 0.000 3.022 12 W HA 0.368 5.023 4.660 -0.008 0.000 0.335 12 W C -0.374 176.054 176.519 -0.150 0.000 1.133 12 W CA -0.367 56.896 57.345 -0.136 0.000 1.219 12 W CB 1.900 31.130 29.460 -0.384 0.000 1.409 12 W HN 0.883 nan 8.180 nan 0.000 0.507 13 E N 2.641 122.872 120.200 0.051 0.000 2.167 13 E HA 0.405 4.749 4.350 -0.010 0.000 0.284 13 E C -1.162 175.419 176.600 -0.032 0.000 1.016 13 E CA -0.387 56.009 56.400 -0.005 0.000 0.817 13 E CB 0.851 30.533 29.700 -0.030 0.000 1.080 13 E HN 0.318 nan 8.360 nan 0.000 0.397 14 I N 3.731 124.272 120.570 -0.048 0.000 2.378 14 I HA 0.190 4.354 4.170 -0.010 0.000 0.291 14 I C -0.284 175.827 176.117 -0.009 0.000 0.992 14 I CA -0.255 61.020 61.300 -0.041 0.000 1.154 14 I CB 2.138 40.114 38.000 -0.039 0.000 1.315 14 I HN 0.386 nan 8.210 nan 0.000 0.448 15 T N 7.521 122.069 114.554 -0.009 0.000 2.779 15 T HA 0.486 4.830 4.350 -0.010 0.000 0.280 15 T C -2.526 172.165 174.700 -0.016 0.000 0.987 15 T CA -1.310 60.771 62.100 -0.031 0.000 0.966 15 T CB 1.472 70.313 68.868 -0.045 0.000 0.933 15 T HN 0.300 nan 8.240 nan 0.000 0.442 16 P HA 0.321 nan 4.420 nan 0.000 0.281 16 P C -0.640 176.604 177.300 -0.094 0.000 1.264 16 P CA -0.560 62.525 63.100 -0.024 0.000 0.824 16 P CB 0.511 32.161 31.700 -0.084 0.000 1.092 17 T N 2.186 116.704 114.554 -0.060 0.000 2.737 17 T HA 0.338 4.682 4.350 -0.010 0.000 0.296 17 T C 0.466 174.979 174.700 -0.311 0.000 0.922 17 T CA 0.064 62.059 62.100 -0.175 0.000 1.079 17 T CB -0.567 68.214 68.868 -0.145 0.000 0.892 17 T HN 0.200 nan 8.240 nan 0.000 0.514 18 I N 4.795 125.152 120.570 -0.355 0.000 2.307 18 I HA 0.201 4.365 4.170 -0.010 0.000 0.289 18 I C 0.301 176.152 176.117 -0.442 0.000 1.021 18 I CA -0.847 60.253 61.300 -0.335 0.000 1.224 18 I CB 0.615 38.457 38.000 -0.263 0.000 1.376 18 I HN 0.513 nan 8.210 nan 0.000 0.470 19 H N 6.114 124.963 119.070 -0.368 0.000 2.668 19 H HA 0.345 4.895 4.556 -0.010 0.000 0.303 19 H C -0.408 174.677 175.328 -0.406 0.000 1.074 19 H CA -0.281 55.436 56.048 -0.552 0.000 1.406 19 H CB 1.551 30.556 29.762 -1.261 0.000 1.442 19 H HN 0.210 nan 8.280 nan 0.000 0.482 20 V N 5.019 124.884 119.914 -0.081 0.000 2.555 20 V HA 0.218 4.332 4.120 -0.010 0.000 0.302 20 V C 0.001 176.129 176.094 0.056 0.000 1.038 20 V CA -0.576 61.724 62.300 -0.000 0.000 0.887 20 V CB 1.792 33.612 31.823 -0.005 0.000 0.991 20 V HN 0.899 nan 8.190 nan 0.000 0.434 21 D N 2.047 122.507 120.400 0.101 0.000 2.895 21 D HA 0.220 4.854 4.640 -0.010 0.000 0.320 21 D C 0.996 177.351 176.300 0.093 0.000 1.249 21 D CA 0.223 54.288 54.000 0.109 0.000 0.997 21 D CB 0.810 41.707 40.800 0.163 0.000 1.430 21 D HN 0.376 nan 8.370 nan 0.000 0.558 22 S N -0.845 114.904 115.700 0.082 0.000 2.423 22 S HA -0.099 4.365 4.470 -0.010 0.000 0.231 22 S C 1.573 176.213 174.600 0.065 0.000 1.014 22 S CA 0.630 58.867 58.200 0.062 0.000 0.965 22 S CB -0.397 62.833 63.200 0.051 0.000 0.785 22 S HN 0.423 nan 8.310 nan 0.000 0.495 23 R N 1.371 121.922 120.500 0.085 0.000 2.236 23 R HA 0.381 4.715 4.340 -0.010 0.000 0.208 23 R C 1.585 177.941 176.300 0.093 0.000 1.036 23 R CA 0.652 56.801 56.100 0.082 0.000 1.001 23 R CB -0.301 30.053 30.300 0.090 0.000 0.896 23 R HN 0.619 nan 8.270 nan 0.000 0.464 24 G N -0.044 108.820 108.800 0.107 0.000 2.390 24 G HA2 -0.060 3.894 3.960 -0.010 0.000 0.202 24 G HA3 -0.060 3.894 3.960 -0.010 0.000 0.202 24 G C -1.532 173.458 174.900 0.150 0.000 1.210 24 G CA -0.366 44.800 45.100 0.110 0.000 1.271 24 G HN 0.198 nan 8.290 nan 0.000 0.543 25 L N -1.654 119.686 121.223 0.195 0.000 2.568 25 L HA 1.012 5.346 4.340 -0.010 0.000 0.257 25 L C -0.695 176.405 176.870 0.383 0.000 1.024 25 L CA -1.161 53.813 54.840 0.222 0.000 0.854 25 L CB 1.721 43.856 42.059 0.126 0.000 1.460 25 L HN 1.744 nan 8.230 nan 0.000 0.409 26 F N -0.047 120.043 119.950 0.234 0.000 2.654 26 F HA 0.940 5.463 4.527 -0.007 0.000 0.308 26 F C -1.468 174.571 175.800 0.399 0.000 1.108 26 F CA -1.081 57.058 58.000 0.233 0.000 0.957 26 F CB 1.765 40.847 39.000 0.137 0.000 1.309 26 F HN 0.773 nan 8.300 nan 0.000 0.446 27 F N -1.221 118.900 119.950 0.285 0.000 2.713 27 F HA 0.610 5.133 4.527 -0.007 0.000 0.311 27 F C -1.437 174.533 175.800 0.283 0.000 1.141 27 F CA -1.602 56.522 58.000 0.208 0.000 0.939 27 F CB 1.363 40.403 39.000 0.067 0.000 1.325 27 F HN 0.582 nan 8.300 nan 0.000 0.453 28 E N 1.817 122.234 120.200 0.362 0.000 2.104 28 E HA 0.006 4.350 4.350 -0.010 0.000 0.278 28 E C -0.376 176.488 176.600 0.440 0.000 1.127 28 E CA -0.184 56.377 56.400 0.270 0.000 0.897 28 E CB 0.635 30.478 29.700 0.237 0.000 1.043 28 E HN 0.728 nan 8.360 nan 0.000 0.410 29 W N 5.572 126.946 121.300 0.123 0.000 2.409 29 W HA 0.052 4.706 4.660 -0.011 0.000 0.299 29 W C -0.242 176.502 176.519 0.374 0.000 1.203 29 W CA 0.669 58.214 57.345 0.332 0.000 1.298 29 W CB 0.215 29.797 29.460 0.204 0.000 1.127 29 W HN 0.423 nan 8.180 nan 0.000 0.528 30 L N 1.167 122.406 121.223 0.026 0.000 2.422 30 L HA 0.510 4.844 4.340 -0.010 0.000 0.264 30 L C -0.569 176.193 176.870 -0.180 0.000 0.984 30 L CA -0.404 54.306 54.840 -0.216 0.000 0.819 30 L CB 1.950 43.583 42.059 -0.709 0.000 1.330 30 L HN -0.098 nan 8.230 nan 0.000 0.410 31 T N -1.214 113.203 114.554 -0.229 0.000 2.876 31 T HA 0.301 4.645 4.350 -0.010 0.000 0.289 31 T C 0.287 174.775 174.700 -0.355 0.000 1.014 31 T CA -0.567 61.333 62.100 -0.332 0.000 0.986 31 T CB 1.747 70.248 68.868 -0.612 0.000 1.021 31 T HN 0.660 nan 8.240 nan 0.000 0.458 32 D N 0.692 120.917 120.400 -0.291 0.000 2.092 32 D HA -0.251 4.383 4.640 -0.010 0.000 0.193 32 D C 1.992 178.192 176.300 -0.166 0.000 0.994 32 D CA 2.311 56.178 54.000 -0.223 0.000 0.828 32 D CB -0.204 40.508 40.800 -0.147 0.000 0.963 32 D HN 0.854 nan 8.370 nan 0.000 0.450 33 H N -1.293 117.739 119.070 -0.064 0.000 2.353 33 H HA -0.068 4.480 4.556 -0.012 0.000 0.298 33 H C 2.077 177.370 175.328 -0.058 0.000 1.103 33 H CA 1.536 57.553 56.048 -0.053 0.000 1.293 33 H CB -0.851 28.895 29.762 -0.028 0.000 1.372 33 H HN 0.265 nan 8.280 nan 0.000 0.501 34 G N 0.337 108.967 108.800 -0.284 0.000 2.394 34 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.215 34 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.215 34 G C 1.671 176.495 174.900 -0.127 0.000 1.165 34 G CA 0.482 45.526 45.100 -0.093 0.000 0.784 34 G HN 0.461 nan 8.290 nan 0.000 0.535 35 F N 1.496 121.203 119.950 -0.405 0.000 2.075 35 F HA 0.020 4.543 4.527 -0.008 0.000 0.297 35 F C 2.923 178.111 175.800 -1.020 0.000 1.113 35 F CA 1.521 59.041 58.000 -0.801 0.000 1.218 35 F CB -0.071 38.488 39.000 -0.734 0.000 0.984 35 F HN -0.052 nan 8.300 nan 0.000 0.472 36 R N 0.251 120.528 120.500 -0.372 0.000 2.154 36 R HA -0.244 4.090 4.340 -0.010 0.000 0.248 36 R C 2.354 178.389 176.300 -0.442 0.000 1.155 36 R CA 1.149 57.022 56.100 -0.377 0.000 0.979 36 R CB -0.889 29.313 30.300 -0.163 0.000 0.869 36 R HN 0.451 nan 8.270 nan 0.000 0.452 37 A N 1.036 123.636 122.820 -0.366 0.000 1.908 37 A HA -0.197 4.117 4.320 -0.010 0.000 0.218 37 A C 1.869 179.302 177.584 -0.253 0.000 1.181 37 A CA 1.704 53.614 52.037 -0.212 0.000 0.627 37 A CB -0.452 18.506 19.000 -0.069 0.000 0.818 37 A HN 0.505 nan 8.150 nan 0.000 0.445 38 F N -1.990 117.673 119.950 -0.480 0.000 2.453 38 F HA 0.573 5.094 4.527 -0.009 0.000 0.284 38 F C 2.110 177.328 175.800 -0.971 0.000 1.065 38 F CA 0.277 57.864 58.000 -0.687 0.000 1.411 38 F CB -0.606 37.859 39.000 -0.892 0.000 1.131 38 F HN 0.114 nan 8.300 nan 0.000 0.582 39 A N 0.682 122.462 122.820 -1.732 0.000 2.016 39 A HA 0.388 4.702 4.320 -0.010 0.000 0.217 39 A C 2.228 179.411 177.584 -0.669 0.000 1.162 39 A CA 1.279 52.516 52.037 -1.334 0.000 0.662 39 A CB -1.481 16.240 19.000 -2.131 0.000 0.812 39 A HN 1.279 nan 8.150 nan 0.000 0.450 40 G N -1.260 107.202 108.800 -0.564 0.000 2.179 40 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.260 40 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.260 40 G C 0.172 175.017 174.900 -0.092 0.000 0.977 40 G CA 0.901 45.868 45.100 -0.221 0.000 0.641 40 G HN 1.596 nan 8.290 nan 0.000 0.533 41 H N -1.760 117.224 119.070 -0.144 0.000 2.960 41 H HA 0.721 5.271 4.556 -0.011 0.000 0.323 41 H C -0.614 174.726 175.328 0.020 0.000 1.326 41 H CA -0.143 55.871 56.048 -0.057 0.000 1.124 41 H CB 0.715 30.460 29.762 -0.028 0.000 1.853 41 H HN 0.089 nan 8.280 nan 0.000 0.536 42 S N 0.872 116.626 115.700 0.089 0.000 2.545 42 S HA 0.165 4.629 4.470 -0.010 0.000 0.275 42 S C 0.186 174.720 174.600 -0.111 0.000 1.299 42 S CA -0.753 57.408 58.200 -0.065 0.000 1.048 42 S CB 0.487 63.639 63.200 -0.080 0.000 0.938 42 S HN 0.391 nan 8.310 nan 0.000 0.496 43 L N 3.632 124.443 121.223 -0.687 0.000 2.433 43 L HA 0.211 4.545 4.340 -0.010 0.000 0.275 43 L C -0.123 176.551 176.870 -0.326 0.000 1.128 43 L CA 0.019 54.459 54.840 -0.667 0.000 0.875 43 L CB 0.069 41.326 42.059 -1.336 0.000 1.171 43 L HN 0.507 nan 8.230 nan 0.000 0.463 44 D N 4.204 124.531 120.400 -0.123 0.000 2.393 44 D HA 0.138 4.772 4.640 -0.010 0.000 0.232 44 D C -0.682 175.581 176.300 -0.062 0.000 1.192 44 D CA -0.177 53.777 54.000 -0.076 0.000 0.882 44 D CB 0.629 41.422 40.800 -0.012 0.000 1.038 44 D HN 0.261 nan 8.370 nan 0.000 0.499 45 V N 6.649 126.502 119.914 -0.101 0.000 2.405 45 V HA 0.216 4.330 4.120 -0.010 0.000 0.264 45 V C 1.450 177.530 176.094 -0.023 0.000 1.048 45 V CA -0.060 62.199 62.300 -0.068 0.000 0.966 45 V CB 0.696 32.450 31.823 -0.114 0.000 1.015 45 V HN 0.515 nan 8.190 nan 0.000 0.477 46 R N 3.255 123.764 120.500 0.015 0.000 2.404 46 R HA 0.308 4.642 4.340 -0.010 0.000 0.237 46 R C 0.372 176.694 176.300 0.037 0.000 0.907 46 R CA -0.074 56.041 56.100 0.025 0.000 1.063 46 R CB 0.980 31.303 30.300 0.039 0.000 1.134 46 R HN 0.726 nan 8.270 nan 0.000 0.529 47 Q N 0.523 120.351 119.800 0.047 0.000 2.426 47 Q HA 0.344 4.678 4.340 -0.010 0.000 0.278 47 Q C -1.999 174.025 176.000 0.040 0.000 1.007 47 Q CA -0.578 55.253 55.803 0.046 0.000 0.850 47 Q CB 2.783 31.564 28.738 0.073 0.000 1.427 47 Q HN -0.055 nan 8.270 nan 0.000 0.391 48 V N 3.122 123.041 119.914 0.008 0.000 2.483 48 V HA 0.528 4.642 4.120 -0.010 0.000 0.297 48 V C -0.725 175.303 176.094 -0.110 0.000 1.027 48 V CA -0.939 61.354 62.300 -0.012 0.000 0.855 48 V CB 1.749 33.601 31.823 0.048 0.000 0.995 48 V HN 0.704 nan 8.190 nan 0.000 0.424 49 N N 1.737 120.243 118.700 -0.323 0.000 2.472 49 N HA 0.680 5.414 4.740 -0.010 0.000 0.289 49 N C -0.979 174.350 175.510 -0.301 0.000 1.156 49 N CA -0.313 52.493 53.050 -0.406 0.000 0.940 49 N CB 1.931 39.983 38.487 -0.723 0.000 1.200 49 N HN 0.789 nan 8.380 nan 0.000 0.511 50 C N 0.933 120.140 119.300 -0.154 0.000 2.609 50 C HA 0.801 5.255 4.460 -0.010 0.000 0.313 50 C C -0.633 174.359 174.990 0.004 0.000 1.175 50 C CA -0.339 58.646 59.018 -0.055 0.000 1.434 50 C CB -0.085 27.636 27.740 -0.032 0.000 2.005 50 C HN 0.829 nan 8.230 nan 0.000 0.471 51 S N 4.004 119.743 115.700 0.065 0.000 2.564 51 S HA 0.880 5.344 4.470 -0.010 0.000 0.274 51 S C -1.507 173.152 174.600 0.099 0.000 1.124 51 S CA -0.593 57.672 58.200 0.108 0.000 0.869 51 S CB 1.515 64.847 63.200 0.220 0.000 1.105 51 S HN 0.874 nan 8.310 nan 0.000 0.472 52 V N 1.850 121.817 119.914 0.088 0.000 2.531 52 V HA 0.735 4.849 4.120 -0.010 0.000 0.301 52 V C -0.441 175.709 176.094 0.094 0.000 1.034 52 V CA -0.508 61.838 62.300 0.077 0.000 0.865 52 V CB 1.600 33.449 31.823 0.043 0.000 0.995 52 V HN 1.004 nan 8.190 nan 0.000 0.424 53 S N 2.189 117.957 115.700 0.113 0.000 2.526 53 S HA 0.641 5.105 4.470 -0.010 0.000 0.293 53 S C 0.013 174.659 174.600 0.076 0.000 1.092 53 S CA -0.709 57.557 58.200 0.110 0.000 0.980 53 S CB 1.980 65.295 63.200 0.192 0.000 1.048 53 S HN 0.965 nan 8.310 nan 0.000 0.483 54 S N 1.696 117.425 115.700 0.048 0.000 2.614 54 S HA 0.692 5.156 4.470 -0.010 0.000 0.265 54 S C 0.467 175.087 174.600 0.033 0.000 1.303 54 S CA -0.731 57.489 58.200 0.033 0.000 1.000 54 S CB 0.405 63.614 63.200 0.016 0.000 0.935 54 S HN 1.050 nan 8.310 nan 0.000 0.551 55 A N 0.415 123.250 122.820 0.026 0.000 2.584 55 A HA 0.460 4.774 4.320 -0.010 0.000 0.239 55 A C 1.532 179.117 177.584 0.003 0.000 1.043 55 A CA 0.258 52.309 52.037 0.022 0.000 0.756 55 A CB -1.572 17.437 19.000 0.015 0.000 0.963 55 A HN 2.457 nan 8.150 nan 0.000 0.511 56 G N 0.933 109.732 108.800 -0.002 0.000 2.175 56 G HA2 -0.145 3.809 3.960 -0.010 0.000 0.244 56 G HA3 -0.145 3.809 3.960 -0.010 0.000 0.244 56 G C 0.195 175.048 174.900 -0.080 0.000 0.982 56 G CA 0.067 45.143 45.100 -0.040 0.000 0.641 56 G HN 1.425 nan 8.290 nan 0.000 0.527 57 V N 1.395 121.273 119.914 -0.060 0.000 2.461 57 V HA 0.603 4.717 4.120 -0.010 0.000 0.275 57 V C 0.601 176.577 176.094 -0.196 0.000 1.047 57 V CA -0.234 62.005 62.300 -0.101 0.000 0.955 57 V CB 1.628 33.426 31.823 -0.042 0.000 0.988 57 V HN 0.347 nan 8.190 nan 0.000 0.471 58 L N 6.964 128.009 121.223 -0.296 0.000 2.325 58 L HA 0.612 4.946 4.340 -0.010 0.000 0.281 58 L C -0.229 176.373 176.870 -0.447 0.000 1.004 58 L CA -0.520 54.039 54.840 -0.468 0.000 0.823 58 L CB 1.247 42.947 42.059 -0.599 0.000 1.236 58 L HN 0.589 nan 8.230 nan 0.000 0.415 59 R N 3.710 123.846 120.500 -0.606 0.000 2.393 59 R HA 0.802 5.136 4.340 -0.010 0.000 0.315 59 R C -0.296 175.839 176.300 -0.275 0.000 0.952 59 R CA -0.529 55.317 56.100 -0.423 0.000 0.842 59 R CB 1.873 31.857 30.300 -0.527 0.000 1.163 59 R HN 0.817 nan 8.270 nan 0.000 0.450 60 G N 1.871 110.647 108.800 -0.039 0.000 2.347 60 G HA2 -0.031 3.923 3.960 -0.010 0.000 0.341 60 G HA3 -0.031 3.923 3.960 -0.010 0.000 0.341 60 G C -1.414 173.425 174.900 -0.101 0.000 1.287 60 G CA -1.183 43.932 45.100 0.025 0.000 0.984 60 G HN 0.338 nan 8.290 nan 0.000 0.526 61 L N 1.412 122.604 121.223 -0.052 0.000 2.331 61 L HA 0.494 4.828 4.340 -0.010 0.000 0.278 61 L C 0.355 177.221 176.870 -0.007 0.000 1.106 61 L CA -0.687 54.181 54.840 0.046 0.000 0.824 61 L CB 0.964 43.086 42.059 0.105 0.000 1.142 61 L HN 0.502 nan 8.230 nan 0.000 0.443 62 H N 3.650 122.846 119.070 0.210 0.000 2.524 62 H HA 0.555 5.105 4.556 -0.009 0.000 0.353 62 H C -0.928 174.629 175.328 0.382 0.000 1.136 62 H CA -0.361 55.833 56.048 0.244 0.000 1.193 62 H CB 2.295 32.175 29.762 0.197 0.000 1.558 62 H HN 0.504 nan 8.280 nan 0.000 0.515 63 F N -0.091 120.027 119.950 0.281 0.000 2.626 63 F HA 0.759 5.279 4.527 -0.010 0.000 0.311 63 F C -1.481 174.447 175.800 0.214 0.000 1.088 63 F CA -1.224 56.916 58.000 0.233 0.000 0.949 63 F CB 1.233 40.355 39.000 0.203 0.000 1.322 63 F HN 0.491 nan 8.300 nan 0.000 0.461 64 A N 2.240 125.234 122.820 0.290 0.000 2.318 64 A HA 0.498 4.812 4.320 -0.010 0.000 0.324 64 A C -0.526 177.209 177.584 0.251 0.000 1.170 64 A CA -0.801 51.308 52.037 0.120 0.000 0.810 64 A CB 1.062 20.110 19.000 0.080 0.000 1.198 64 A HN 0.935 nan 8.150 nan 0.000 0.484 65 Q N 0.993 120.906 119.800 0.190 0.000 2.368 65 Q HA 0.088 4.422 4.340 -0.010 0.000 0.331 65 Q C -0.191 175.854 176.000 0.074 0.000 1.086 65 Q CA 0.243 56.169 55.803 0.205 0.000 1.031 65 Q CB 0.213 29.049 28.738 0.162 0.000 1.125 65 Q HN 0.699 nan 8.270 nan 0.000 0.389 66 L N 6.558 127.806 121.223 0.041 0.000 2.479 66 L HA 0.322 4.656 4.340 -0.010 0.000 0.248 66 L C -1.991 174.804 176.870 -0.125 0.000 1.205 66 L CA -0.832 53.937 54.840 -0.120 0.000 0.817 66 L CB -0.098 41.885 42.059 -0.126 0.000 1.162 66 L HN 0.714 nan 8.230 nan 0.000 0.486 67 P HA -0.161 nan 4.420 nan 0.000 0.233 67 P C -2.371 174.851 177.300 -0.130 0.000 1.035 67 P CA 0.136 63.102 63.100 -0.223 0.000 0.791 67 P CB -0.605 31.074 31.700 -0.035 0.000 0.652 68 P HA 0.104 nan 4.420 nan 0.000 0.278 68 P C 0.232 177.371 177.300 -0.268 0.000 1.502 68 P CA -0.015 62.890 63.100 -0.325 0.000 1.114 68 P CB 0.577 32.337 31.700 0.100 0.000 1.541 69 S N 0.056 115.671 115.700 -0.141 0.000 3.160 69 S HA -0.253 4.211 4.470 -0.010 0.000 0.634 69 S C -0.300 174.331 174.600 0.053 0.000 2.861 69 S CA 0.703 58.892 58.200 -0.019 0.000 3.097 69 S CB -1.097 62.094 63.200 -0.016 0.000 0.331 69 S HN 0.463 nan 8.310 nan 0.000 1.767 70 Q N 0.375 120.241 119.800 0.110 0.000 2.483 70 Q HA 0.578 4.912 4.340 -0.010 0.000 0.245 70 Q C -0.697 175.397 176.000 0.157 0.000 0.902 70 Q CA 0.093 55.981 55.803 0.142 0.000 0.767 70 Q CB 1.303 30.128 28.738 0.145 0.000 1.341 70 Q HN 1.036 nan 8.270 nan 0.000 0.453 71 A N 3.378 126.314 122.820 0.193 0.000 2.351 71 A HA 0.614 4.928 4.320 -0.010 0.000 0.257 71 A C -0.709 176.998 177.584 0.205 0.000 1.087 71 A CA -0.101 52.043 52.037 0.179 0.000 0.798 71 A CB 0.649 19.867 19.000 0.364 0.000 1.033 71 A HN 0.652 nan 8.150 nan 0.000 0.488 72 K N 0.272 120.735 120.400 0.105 0.000 2.507 72 K HA 0.376 4.690 4.320 -0.010 0.000 0.251 72 K C -2.001 174.789 176.600 0.317 0.000 0.943 72 K CA -0.226 56.151 56.287 0.149 0.000 0.794 72 K CB 2.059 34.450 32.500 -0.181 0.000 1.188 72 K HN 0.631 nan 8.250 nan 0.000 0.428 73 Y N 3.062 123.565 120.300 0.338 0.000 2.402 73 Y HA 0.420 4.965 4.550 -0.008 0.000 0.332 73 Y C -1.159 175.009 175.900 0.446 0.000 0.960 73 Y CA -0.693 57.651 58.100 0.406 0.000 1.228 73 Y CB 0.920 39.524 38.460 0.240 0.000 1.120 73 Y HN 0.238 nan 8.280 nan 0.000 0.491 74 V N 4.986 125.074 119.914 0.290 0.000 2.540 74 V HA 0.646 4.760 4.120 -0.010 0.000 0.302 74 V C -0.266 175.986 176.094 0.263 0.000 1.035 74 V CA -0.632 61.868 62.300 0.333 0.000 0.873 74 V CB 1.846 33.734 31.823 0.109 0.000 0.992 74 V HN 0.732 nan 8.190 nan 0.000 0.428 75 T N 2.896 117.581 114.554 0.219 0.000 2.894 75 T HA 0.357 4.701 4.350 -0.010 0.000 0.309 75 T C -1.258 173.370 174.700 -0.121 0.000 1.208 75 T CA -0.299 61.796 62.100 -0.009 0.000 1.016 75 T CB 1.527 70.255 68.868 -0.234 0.000 1.192 75 T HN 0.853 nan 8.240 nan 0.000 0.491 76 C N 4.735 123.957 119.300 -0.130 0.000 2.255 76 C HA 0.638 5.092 4.460 -0.010 0.000 0.326 76 C C 1.706 176.626 174.990 -0.117 0.000 1.258 76 C CA -0.320 58.622 59.018 -0.126 0.000 1.676 76 C CB -1.153 26.530 27.740 -0.094 0.000 2.314 76 C HN 0.755 nan 8.230 nan 0.000 0.509 77 V N 3.652 123.499 119.914 -0.112 0.000 3.621 77 V HA 0.371 4.485 4.120 -0.010 0.000 0.285 77 V C 0.453 176.524 176.094 -0.037 0.000 1.346 77 V CA 0.673 62.926 62.300 -0.079 0.000 1.104 77 V CB -0.799 30.959 31.823 -0.107 0.000 0.913 77 V HN 0.915 nan 8.190 nan 0.000 0.432 78 S N -1.496 114.185 115.700 -0.033 0.000 2.537 78 S HA 0.762 5.226 4.470 -0.010 0.000 0.271 78 S C 0.194 174.791 174.600 -0.006 0.000 1.148 78 S CA 0.235 58.428 58.200 -0.012 0.000 0.868 78 S CB 1.299 64.497 63.200 -0.004 0.000 1.115 78 S HN 1.999 nan 8.310 nan 0.000 0.461 79 G N 1.893 110.696 108.800 0.004 0.000 2.547 79 G HA2 0.142 4.097 3.960 -0.010 0.000 0.271 79 G HA3 0.142 4.097 3.960 -0.010 0.000 0.271 79 G C -0.102 174.807 174.900 0.015 0.000 1.209 79 G CA 0.357 45.466 45.100 0.015 0.000 0.959 79 G HN 2.509 nan 8.290 nan 0.000 0.563 80 S N -1.691 114.029 115.700 0.033 0.000 2.535 80 S HA 0.767 5.231 4.470 -0.010 0.000 0.272 80 S C -0.607 174.046 174.600 0.089 0.000 1.149 80 S CA 0.252 58.480 58.200 0.047 0.000 0.888 80 S CB 1.637 64.872 63.200 0.057 0.000 1.110 80 S HN 2.392 nan 8.310 nan 0.000 0.463 81 V N -0.273 119.697 119.914 0.095 0.000 2.962 81 V HA 0.870 4.984 4.120 -0.010 0.000 0.313 81 V C -1.059 175.192 176.094 0.261 0.000 1.099 81 V CA -1.207 61.213 62.300 0.200 0.000 0.971 81 V CB 1.680 33.597 31.823 0.157 0.000 1.028 81 V HN 1.010 nan 8.190 nan 0.000 0.430 82 F N 3.736 123.816 119.950 0.217 0.000 2.371 82 F HA 0.540 5.061 4.527 -0.010 0.000 0.363 82 F C 0.061 176.042 175.800 0.302 0.000 1.122 82 F CA -0.120 58.011 58.000 0.219 0.000 1.129 82 F CB 0.554 39.691 39.000 0.228 0.000 1.173 82 F HN 0.845 nan 8.300 nan 0.000 0.489 83 D N 5.611 125.990 120.400 -0.035 0.000 2.217 83 D HA 0.406 5.040 4.640 -0.010 0.000 0.243 83 D C -1.368 174.883 176.300 -0.081 0.000 1.054 83 D CA -0.187 53.868 54.000 0.091 0.000 0.838 83 D CB 2.219 43.090 40.800 0.118 0.000 1.162 83 D HN 0.339 nan 8.370 nan 0.000 0.472 84 V N 3.773 123.713 119.914 0.043 0.000 2.540 84 V HA 0.334 4.448 4.120 -0.010 0.000 0.302 84 V C -0.136 176.023 176.094 0.107 0.000 1.035 84 V CA -0.846 61.450 62.300 -0.008 0.000 0.873 84 V CB 1.989 33.699 31.823 -0.189 0.000 0.992 84 V HN 0.410 nan 8.190 nan 0.000 0.428 85 V N 6.363 126.353 119.914 0.127 0.000 2.513 85 V HA 0.762 4.876 4.120 -0.010 0.000 0.299 85 V C -0.778 175.387 176.094 0.118 0.000 1.035 85 V CA -0.159 62.226 62.300 0.143 0.000 0.889 85 V CB 2.108 33.995 31.823 0.107 0.000 0.988 85 V HN 0.641 nan 8.190 nan 0.000 0.440 86 V N 5.038 125.006 119.914 0.090 0.000 2.656 86 V HA 0.447 4.561 4.120 -0.010 0.000 0.307 86 V C -0.647 175.456 176.094 0.015 0.000 1.051 86 V CA -0.738 61.583 62.300 0.033 0.000 0.893 86 V CB 1.959 33.751 31.823 -0.053 0.000 0.999 86 V HN 0.922 nan 8.190 nan 0.000 0.426 87 D N 4.004 124.396 120.400 -0.013 0.000 2.393 87 D HA 0.275 4.909 4.640 -0.010 0.000 0.232 87 D C 0.661 176.997 176.300 0.060 0.000 1.192 87 D CA -0.207 53.817 54.000 0.039 0.000 0.882 87 D CB 0.903 41.715 40.800 0.021 0.000 1.038 87 D HN 0.613 nan 8.370 nan 0.000 0.499 88 I N 0.461 121.111 120.570 0.134 0.000 3.941 88 I HA 0.315 4.479 4.170 -0.010 0.000 0.335 88 I C 0.091 176.433 176.117 0.376 0.000 1.402 88 I CA -0.663 60.787 61.300 0.250 0.000 1.112 88 I CB 0.169 38.169 38.000 0.000 0.000 1.043 88 I HN -0.108 nan 8.210 nan 0.000 0.395 89 R N 2.888 123.615 120.500 0.378 0.000 2.248 89 R HA 0.297 4.631 4.340 -0.010 0.000 0.337 89 R C -0.389 176.009 176.300 0.163 0.000 1.106 89 R CA -0.298 55.972 56.100 0.284 0.000 0.959 89 R CB 0.308 30.828 30.300 0.366 0.000 1.075 89 R HN 0.381 nan 8.270 nan 0.000 0.480 90 E N 1.183 121.315 120.200 -0.114 0.000 2.608 90 E HA -0.088 4.256 4.350 -0.010 0.000 0.259 90 E C 1.006 177.423 176.600 -0.305 0.000 0.951 90 E CA 1.104 57.153 56.400 -0.586 0.000 0.945 90 E CB 0.436 29.908 29.700 -0.380 0.000 0.916 90 E HN 0.896 nan 8.360 nan 0.000 0.477 91 G N 2.848 111.384 108.800 -0.439 0.000 2.317 91 G HA2 -0.333 3.621 3.960 -0.010 0.000 0.227 91 G HA3 -0.333 3.621 3.960 -0.010 0.000 0.227 91 G C 0.564 175.246 174.900 -0.363 0.000 1.042 91 G CA 0.122 45.090 45.100 -0.220 0.000 0.623 91 G HN 0.617 nan 8.290 nan 0.000 0.509 92 S N 2.581 117.980 115.700 -0.502 0.000 2.593 92 S HA 0.334 4.798 4.470 -0.010 0.000 0.300 92 S C -0.034 174.188 174.600 -0.631 0.000 1.267 92 S CA 0.231 57.772 58.200 -1.099 0.000 1.065 92 S CB 1.050 63.900 63.200 -0.583 0.000 0.807 92 S HN 0.328 nan 8.310 nan 0.000 0.499 93 P HA 0.015 nan 4.420 nan 0.000 0.234 93 P C 0.541 177.704 177.300 -0.229 0.000 1.167 93 P CA 0.789 63.686 63.100 -0.338 0.000 0.763 93 P CB -0.345 31.183 31.700 -0.287 0.000 0.835 94 T N -4.583 109.814 114.554 -0.260 0.000 3.215 94 T HA 0.194 4.538 4.350 -0.010 0.000 0.271 94 T C 0.101 174.766 174.700 -0.059 0.000 1.012 94 T CA -0.711 61.299 62.100 -0.150 0.000 0.899 94 T CB -0.992 67.778 68.868 -0.162 0.000 1.089 94 T HN -0.171 nan 8.240 nan 0.000 0.552 95 F N 3.277 123.125 119.950 -0.169 0.000 2.593 95 F HA 0.399 4.919 4.527 -0.010 0.000 0.393 95 F C 1.402 177.192 175.800 -0.016 0.000 1.037 95 F CA 0.792 58.753 58.000 -0.066 0.000 1.195 95 F CB -0.378 38.592 39.000 -0.050 0.000 1.034 95 F HN 0.499 nan 8.300 nan 0.000 0.552 96 G N 4.304 112.737 108.800 -0.610 0.000 2.157 96 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.248 96 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.248 96 G C 0.324 175.041 174.900 -0.304 0.000 0.979 96 G CA -0.201 44.535 45.100 -0.606 0.000 0.650 96 G HN 0.684 nan 8.290 nan 0.000 0.529 97 R N -0.160 120.224 120.500 -0.193 0.000 2.643 97 R HA 0.712 5.046 4.340 -0.010 0.000 0.272 97 R C 0.230 176.507 176.300 -0.038 0.000 0.995 97 R CA -0.202 55.822 56.100 -0.128 0.000 1.032 97 R CB 1.273 31.473 30.300 -0.166 0.000 1.126 97 R HN 0.627 nan 8.270 nan 0.000 0.505 98 W N 0.451 121.639 121.300 -0.187 0.000 3.029 98 W HA 0.612 5.266 4.660 -0.010 0.000 0.339 98 W C -1.376 175.046 176.519 -0.162 0.000 1.198 98 W CA -0.687 56.550 57.345 -0.179 0.000 1.148 98 W CB 1.280 30.613 29.460 -0.212 0.000 1.451 98 W HN 0.361 nan 8.180 nan 0.000 0.564 99 D N 0.393 120.798 120.400 0.010 0.000 2.583 99 D HA 0.491 5.125 4.640 -0.010 0.000 0.248 99 D C -1.283 175.054 176.300 0.061 0.000 1.209 99 D CA -0.149 53.742 54.000 -0.183 0.000 0.848 99 D CB 2.672 43.346 40.800 -0.210 0.000 1.431 99 D HN 0.460 nan 8.370 nan 0.000 0.436 100 S N -0.265 115.385 115.700 -0.084 0.000 2.599 100 S HA 0.806 5.270 4.470 -0.010 0.000 0.294 100 S C -0.950 173.492 174.600 -0.262 0.000 1.094 100 S CA -0.643 57.396 58.200 -0.267 0.000 0.931 100 S CB 1.692 64.496 63.200 -0.660 0.000 1.093 100 S HN 0.570 nan 8.310 nan 0.000 0.488 101 V N 1.658 121.408 119.914 -0.274 0.000 2.962 101 V HA 0.814 4.928 4.120 -0.010 0.000 0.313 101 V C -1.579 174.411 176.094 -0.173 0.000 1.099 101 V CA -1.077 61.119 62.300 -0.174 0.000 0.971 101 V CB 1.796 33.570 31.823 -0.083 0.000 1.028 101 V HN 1.082 nan 8.190 nan 0.000 0.430 102 L N 5.883 127.057 121.223 -0.083 0.000 2.257 102 L HA 0.616 4.950 4.340 -0.010 0.000 0.290 102 L C -0.850 176.015 176.870 -0.008 0.000 1.044 102 L CA 0.025 54.860 54.840 -0.008 0.000 0.810 102 L CB 0.662 42.747 42.059 0.043 0.000 1.193 102 L HN 0.713 nan 8.230 nan 0.000 0.425 103 L N 5.623 126.847 121.223 0.001 0.000 2.282 103 L HA 0.617 4.951 4.340 -0.010 0.000 0.288 103 L C -0.789 176.071 176.870 -0.017 0.000 1.033 103 L CA -0.623 54.205 54.840 -0.021 0.000 0.807 103 L CB 1.375 43.411 42.059 -0.038 0.000 1.209 103 L HN 0.706 nan 8.230 nan 0.000 0.423 104 D N 0.218 120.598 120.400 -0.033 0.000 2.677 104 D HA 0.136 4.770 4.640 -0.010 0.000 0.298 104 D C -0.478 175.794 176.300 -0.047 0.000 1.250 104 D CA -0.672 53.312 54.000 -0.028 0.000 0.888 104 D CB 0.822 41.619 40.800 -0.006 0.000 1.397 104 D HN 0.436 nan 8.370 nan 0.000 0.461 105 D N -0.901 119.479 120.400 -0.033 0.000 2.325 105 D HA -0.007 4.627 4.640 -0.010 0.000 0.234 105 D C 0.614 176.892 176.300 -0.036 0.000 1.122 105 D CA 0.274 54.254 54.000 -0.032 0.000 0.850 105 D CB 0.340 41.133 40.800 -0.012 0.000 0.921 105 D HN 0.240 nan 8.370 nan 0.000 0.513 106 Q N 0.301 120.074 119.800 -0.045 0.000 2.389 106 Q HA 0.049 4.383 4.340 -0.010 0.000 0.198 106 Q C 1.120 177.071 176.000 -0.081 0.000 0.967 106 Q CA 0.736 56.510 55.803 -0.048 0.000 0.863 106 Q CB 0.018 28.737 28.738 -0.031 0.000 0.987 106 Q HN 0.315 nan 8.270 nan 0.000 0.557 107 D N 0.588 120.937 120.400 -0.086 0.000 2.301 107 D HA 0.073 4.707 4.640 -0.010 0.000 0.206 107 D C -0.043 176.153 176.300 -0.174 0.000 0.979 107 D CA 0.083 54.014 54.000 -0.114 0.000 0.874 107 D CB 0.436 41.188 40.800 -0.079 0.000 0.968 107 D HN 0.180 nan 8.370 nan 0.000 0.510 108 R N 0.819 121.221 120.500 -0.163 0.000 3.531 108 R HA -0.153 4.181 4.340 -0.010 0.000 0.280 108 R C 0.025 176.218 176.300 -0.179 0.000 1.130 108 R CA 0.352 56.319 56.100 -0.223 0.000 0.757 108 R CB -1.929 28.100 30.300 -0.451 0.000 1.218 108 R HN 0.248 nan 8.270 nan 0.000 0.454 109 R N 0.217 120.656 120.500 -0.101 0.000 2.726 109 R HA 0.313 4.647 4.340 -0.010 0.000 0.272 109 R C 0.364 176.664 176.300 -0.000 0.000 1.097 109 R CA 0.268 56.337 56.100 -0.050 0.000 1.198 109 R CB 0.584 30.857 30.300 -0.045 0.000 1.114 109 R HN -0.019 nan 8.270 nan 0.000 0.550 110 T N 0.792 115.358 114.554 0.020 0.000 2.900 110 T HA 0.423 4.767 4.350 -0.010 0.000 0.295 110 T C -0.897 173.787 174.700 -0.028 0.000 1.044 110 T CA -0.610 61.503 62.100 0.020 0.000 0.995 110 T CB 1.516 70.385 68.868 0.002 0.000 1.072 110 T HN 0.403 nan 8.240 nan 0.000 0.473 111 I N 2.695 123.263 120.570 -0.003 0.000 2.378 111 I HA 0.545 4.709 4.170 -0.010 0.000 0.291 111 I C -1.452 174.715 176.117 0.083 0.000 0.992 111 I CA -1.007 60.316 61.300 0.038 0.000 1.154 111 I CB 0.877 38.910 38.000 0.056 0.000 1.315 111 I HN 0.658 nan 8.210 nan 0.000 0.448 112 Y N 7.543 127.880 120.300 0.062 0.000 2.326 112 Y HA 0.577 5.122 4.550 -0.009 0.000 0.337 112 Y C -1.171 174.903 175.900 0.290 0.000 1.023 112 Y CA -0.635 57.619 58.100 0.255 0.000 1.143 112 Y CB 1.313 40.044 38.460 0.452 0.000 1.183 112 Y HN 0.265 nan 8.280 nan 0.000 0.485 113 V N 6.905 126.515 119.914 -0.507 0.000 2.350 113 V HA 0.337 4.451 4.120 -0.010 0.000 0.285 113 V C -0.195 175.573 176.094 -0.543 0.000 1.014 113 V CA -0.742 61.340 62.300 -0.363 0.000 0.831 113 V CB 0.944 32.663 31.823 -0.173 0.000 1.000 113 V HN 0.924 nan 8.190 nan 0.000 0.433 114 S N 3.103 118.630 115.700 -0.288 0.000 2.634 114 S HA 0.455 4.919 4.470 -0.010 0.000 0.261 114 S C -0.017 174.642 174.600 0.098 0.000 1.271 114 S CA -0.799 57.392 58.200 -0.016 0.000 0.985 114 S CB 0.610 64.003 63.200 0.322 0.000 0.968 114 S HN 0.682 nan 8.310 nan 0.000 0.568 115 E N 0.467 120.780 120.200 0.188 0.000 2.568 115 E HA 0.358 4.702 4.350 -0.010 0.000 0.262 115 E C 1.336 178.018 176.600 0.136 0.000 0.961 115 E CA 1.587 58.081 56.400 0.157 0.000 0.945 115 E CB -0.417 29.383 29.700 0.168 0.000 0.924 115 E HN 1.109 nan 8.360 nan 0.000 0.467 116 G N 1.857 110.737 108.800 0.135 0.000 2.148 116 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.254 116 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.254 116 G C -0.036 174.943 174.900 0.132 0.000 0.981 116 G CA 0.254 45.437 45.100 0.139 0.000 0.670 116 G HN 0.310 nan 8.290 nan 0.000 0.528 117 L N -0.291 121.022 121.223 0.149 0.000 2.304 117 L HA 0.886 5.220 4.340 -0.010 0.000 0.268 117 L C 0.689 177.671 176.870 0.186 0.000 1.010 117 L CA -0.713 54.206 54.840 0.131 0.000 0.813 117 L CB 1.879 44.010 42.059 0.119 0.000 1.315 117 L HN 0.268 nan 8.230 nan 0.000 0.445 118 A N -0.038 122.883 122.820 0.167 0.000 2.320 118 A HA 0.623 4.937 4.320 -0.010 0.000 0.334 118 A C -1.189 176.560 177.584 0.276 0.000 1.147 118 A CA -0.306 51.886 52.037 0.257 0.000 0.820 118 A CB 0.915 20.032 19.000 0.194 0.000 1.218 118 A HN 0.817 nan 8.150 nan 0.000 0.482 119 H N 0.228 119.417 119.070 0.199 0.000 2.894 119 H HA 0.631 5.181 4.556 -0.009 0.000 0.367 119 H C -0.578 174.883 175.328 0.222 0.000 1.144 119 H CA 0.132 56.286 56.048 0.176 0.000 1.180 119 H CB 2.040 31.880 29.762 0.130 0.000 1.758 119 H HN 1.091 nan 8.280 nan 0.000 0.541 120 G N 2.378 110.907 108.800 -0.452 0.000 2.623 120 G HA2 0.492 4.446 3.960 -0.010 0.000 0.290 120 G HA3 0.492 4.446 3.960 -0.010 0.000 0.290 120 G C -2.058 172.814 174.900 -0.047 0.000 1.437 120 G CA -0.620 44.322 45.100 -0.264 0.000 0.798 120 G HN 0.554 nan 8.290 nan 0.000 0.488 121 F N -1.001 118.940 119.950 -0.015 0.000 2.641 121 F HA 0.810 5.331 4.527 -0.010 0.000 0.308 121 F C -2.022 173.830 175.800 0.085 0.000 1.105 121 F CA -1.594 56.495 58.000 0.149 0.000 0.964 121 F CB 1.811 40.869 39.000 0.096 0.000 1.294 121 F HN 0.563 nan 8.300 nan 0.000 0.442 122 L N 3.535 125.013 121.223 0.425 0.000 2.305 122 L HA 0.895 5.229 4.340 -0.010 0.000 0.284 122 L C -0.358 176.722 176.870 0.350 0.000 1.013 122 L CA -0.725 54.226 54.840 0.184 0.000 0.819 122 L CB 1.104 43.278 42.059 0.191 0.000 1.227 122 L HN 1.031 nan 8.230 nan 0.000 0.417 123 A N 5.520 128.497 122.820 0.262 0.000 2.401 123 A HA 0.458 4.772 4.320 -0.010 0.000 0.259 123 A C 0.476 178.146 177.584 0.143 0.000 1.103 123 A CA -0.185 51.996 52.037 0.239 0.000 0.789 123 A CB 0.090 19.214 19.000 0.206 0.000 1.035 123 A HN 0.917 nan 8.150 nan 0.000 0.491 124 L N 0.781 122.084 121.223 0.133 0.000 2.693 124 L HA 0.277 4.611 4.340 -0.010 0.000 0.235 124 L C 0.672 177.580 176.870 0.064 0.000 1.127 124 L CA 0.359 55.255 54.840 0.094 0.000 0.914 124 L CB -0.147 41.979 42.059 0.111 0.000 1.193 124 L HN 0.787 nan 8.230 nan 0.000 0.502 125 Q N -0.669 119.169 119.800 0.063 0.000 2.522 125 Q HA 0.240 4.574 4.340 -0.010 0.000 0.285 125 Q C -1.480 174.546 176.000 0.043 0.000 0.982 125 Q CA -0.871 54.959 55.803 0.045 0.000 0.805 125 Q CB 2.756 31.519 28.738 0.042 0.000 1.457 125 Q HN -0.049 nan 8.270 nan 0.000 0.394 126 D N 1.208 121.627 120.400 0.031 0.000 2.399 126 D HA 0.038 4.672 4.640 -0.010 0.000 0.241 126 D C 0.041 176.359 176.300 0.030 0.000 1.133 126 D CA 0.753 54.770 54.000 0.029 0.000 0.890 126 D CB 0.424 41.236 40.800 0.020 0.000 1.201 126 D HN 0.640 nan 8.370 nan 0.000 0.432 127 N N -0.129 118.589 118.700 0.031 0.000 2.754 127 N HA -0.199 4.535 4.740 -0.010 0.000 0.248 127 N C -1.176 174.351 175.510 0.029 0.000 1.093 127 N CA 0.429 53.496 53.050 0.028 0.000 0.699 127 N CB -0.620 37.878 38.487 0.019 0.000 1.016 127 N HN 0.135 nan 8.380 nan 0.000 0.552 128 S N 0.688 116.415 115.700 0.044 0.000 2.411 128 S HA 0.217 4.681 4.470 -0.010 0.000 0.304 128 S C 0.086 174.708 174.600 0.037 0.000 1.098 128 S CA -0.273 57.952 58.200 0.043 0.000 1.068 128 S CB 0.874 64.119 63.200 0.076 0.000 1.032 128 S HN 0.220 nan 8.310 nan 0.000 0.511 129 T N 3.597 118.152 114.554 0.002 0.000 2.767 129 T HA 0.430 4.774 4.350 -0.010 0.000 0.288 129 T C -0.109 174.557 174.700 -0.057 0.000 0.963 129 T CA -0.434 61.660 62.100 -0.010 0.000 1.019 129 T CB 0.859 69.717 68.868 -0.017 0.000 0.923 129 T HN 0.269 nan 8.240 nan 0.000 0.468 130 V N 4.644 124.527 119.914 -0.051 0.000 2.540 130 V HA 0.600 4.714 4.120 -0.010 0.000 0.302 130 V C -0.258 175.850 176.094 0.024 0.000 1.035 130 V CA -0.904 61.344 62.300 -0.087 0.000 0.873 130 V CB 1.764 33.416 31.823 -0.285 0.000 0.992 130 V HN 0.898 nan 8.190 nan 0.000 0.428 131 M N 6.500 126.121 119.600 0.036 0.000 2.465 131 M HA 0.754 5.228 4.480 -0.010 0.000 0.316 131 M C -1.718 174.796 176.300 0.357 0.000 1.121 131 M CA -0.387 54.966 55.300 0.088 0.000 0.934 131 M CB 1.890 34.471 32.600 -0.033 0.000 1.692 131 M HN 0.724 nan 8.290 nan 0.000 0.444 132 Y N 3.070 123.545 120.300 0.292 0.000 2.479 132 Y HA 0.662 5.206 4.550 -0.009 0.000 0.338 132 Y C -2.067 174.026 175.900 0.322 0.000 1.055 132 Y CA -1.531 56.801 58.100 0.386 0.000 1.023 132 Y CB 0.644 39.267 38.460 0.273 0.000 1.287 132 Y HN 0.618 nan 8.280 nan 0.000 0.447 133 L N 3.229 124.746 121.223 0.489 0.000 2.417 133 L HA 0.606 4.940 4.340 -0.010 0.000 0.268 133 L C -0.433 176.633 176.870 0.327 0.000 1.158 133 L CA -0.442 54.554 54.840 0.261 0.000 0.819 133 L CB 0.808 42.899 42.059 0.053 0.000 1.112 133 L HN 0.799 nan 8.230 nan 0.000 0.458 134 C N 0.356 119.790 119.300 0.223 0.000 2.547 134 C HA 0.240 4.694 4.460 -0.010 0.000 0.313 134 C C 1.289 176.372 174.990 0.156 0.000 1.191 134 C CA -0.597 58.566 59.018 0.241 0.000 1.474 134 C CB 1.816 29.708 27.740 0.253 0.000 2.081 134 C HN 0.962 nan 8.230 nan 0.000 0.476 135 S N 0.979 116.784 115.700 0.174 0.000 2.522 135 S HA 0.262 4.726 4.470 -0.010 0.000 0.227 135 S C 0.473 175.146 174.600 0.122 0.000 0.986 135 S CA 0.662 58.947 58.200 0.143 0.000 0.929 135 S CB 0.074 63.396 63.200 0.203 0.000 0.769 135 S HN 1.151 nan 8.310 nan 0.000 0.529 136 A N 0.632 123.526 122.820 0.124 0.000 2.435 136 A HA 0.638 4.952 4.320 -0.010 0.000 0.304 136 A C -0.473 177.169 177.584 0.097 0.000 1.064 136 A CA -0.848 51.246 52.037 0.095 0.000 0.727 136 A CB 1.037 20.084 19.000 0.080 0.000 1.284 136 A HN 0.361 nan 8.150 nan 0.000 0.415 137 E N 0.308 120.554 120.200 0.075 0.000 2.418 137 E HA 0.070 4.414 4.350 -0.010 0.000 0.261 137 E C -0.843 175.817 176.600 0.100 0.000 1.070 137 E CA 0.100 56.554 56.400 0.090 0.000 0.931 137 E CB 0.464 30.204 29.700 0.066 0.000 0.954 137 E HN 0.591 nan 8.360 nan 0.000 0.439 138 Y N 3.045 123.366 120.300 0.035 0.000 2.717 138 Y HA -0.072 4.471 4.550 -0.011 0.000 0.330 138 Y C -0.180 175.727 175.900 0.012 0.000 1.217 138 Y CA 0.385 58.502 58.100 0.028 0.000 1.506 138 Y CB 0.309 38.780 38.460 0.019 0.000 1.268 138 Y HN 0.335 nan 8.280 nan 0.000 0.561 139 N N 8.688 126.923 118.700 -0.775 0.000 2.576 139 N HA 0.256 4.990 4.740 -0.010 0.000 0.269 139 N C -2.354 172.662 175.510 -0.825 0.000 1.058 139 N CA -2.092 50.606 53.050 -0.587 0.000 0.860 139 N CB 1.886 40.207 38.487 -0.277 0.000 1.249 139 N HN 0.377 nan 8.380 nan 0.000 0.525 140 P HA -0.170 nan 4.420 nan 0.000 0.218 140 P C 1.003 178.147 177.300 -0.260 0.000 1.149 140 P CA 1.099 63.985 63.100 -0.357 0.000 0.817 140 P CB 0.578 32.303 31.700 0.042 0.000 0.785 141 Q N 0.068 119.732 119.800 -0.226 0.000 2.297 141 Q HA -0.065 4.269 4.340 -0.010 0.000 0.204 141 Q C 1.737 177.580 176.000 -0.261 0.000 0.962 141 Q CA 1.071 56.766 55.803 -0.181 0.000 0.879 141 Q CB -0.003 28.670 28.738 -0.109 0.000 0.947 141 Q HN 0.169 nan 8.270 nan 0.000 0.462 142 R N -0.326 119.984 120.500 -0.317 0.000 2.508 142 R HA 0.235 4.569 4.340 -0.010 0.000 0.300 142 R C -0.413 175.605 176.300 -0.470 0.000 0.970 142 R CA -0.146 55.760 56.100 -0.323 0.000 1.102 142 R CB 0.897 31.106 30.300 -0.151 0.000 1.246 142 R HN 0.083 nan 8.270 nan 0.000 0.539 143 E N 1.000 120.887 120.200 -0.521 0.000 2.197 143 E HA 0.219 4.563 4.350 -0.010 0.000 0.281 143 E C -0.615 175.651 176.600 -0.558 0.000 0.995 143 E CA -0.162 55.999 56.400 -0.398 0.000 0.808 143 E CB 1.224 30.829 29.700 -0.159 0.000 1.093 143 E HN 0.206 nan 8.360 nan 0.000 0.394 144 H N 0.491 119.306 119.070 -0.425 0.000 2.907 144 H HA 0.494 5.044 4.556 -0.010 0.000 0.361 144 H C -0.497 174.613 175.328 -0.363 0.000 1.194 144 H CA -0.607 55.157 56.048 -0.473 0.000 1.152 144 H CB 2.229 31.509 29.762 -0.804 0.000 1.867 144 H HN 0.354 nan 8.280 nan 0.000 0.561 145 T N 1.496 116.022 114.554 -0.047 0.000 2.906 145 T HA 0.552 4.896 4.350 -0.010 0.000 0.295 145 T C 0.001 174.773 174.700 0.121 0.000 1.061 145 T CA -0.615 61.439 62.100 -0.077 0.000 1.000 145 T CB 1.559 70.299 68.868 -0.213 0.000 1.103 145 T HN 0.300 nan 8.240 nan 0.000 0.486 146 I N 1.112 121.765 120.570 0.139 0.000 2.498 146 I HA 0.349 4.513 4.170 -0.010 0.000 0.290 146 I C 0.484 176.643 176.117 0.069 0.000 1.032 146 I CA -0.877 60.525 61.300 0.171 0.000 1.073 146 I CB 1.625 39.779 38.000 0.257 0.000 1.251 146 I HN 0.734 nan 8.210 nan 0.000 0.426 147 C N 5.213 124.547 119.300 0.055 0.000 2.538 147 C HA 0.149 4.603 4.460 -0.010 0.000 0.408 147 C C 1.870 176.872 174.990 0.021 0.000 1.421 147 C CA 0.284 59.311 59.018 0.015 0.000 1.642 147 C CB -0.345 27.408 27.740 0.022 0.000 2.553 147 C HN 0.972 nan 8.230 nan 0.000 0.604 148 A N 3.962 126.779 122.820 -0.004 0.000 2.066 148 A HA -0.004 4.311 4.320 -0.010 0.000 0.218 148 A C 1.881 179.572 177.584 0.180 0.000 1.157 148 A CA 1.883 53.962 52.037 0.071 0.000 0.670 148 A CB -0.492 18.445 19.000 -0.105 0.000 0.804 148 A HN 1.232 nan 8.150 nan 0.000 0.453 149 T N -2.701 111.890 114.554 0.062 0.000 3.174 149 T HA 0.244 4.588 4.350 -0.010 0.000 0.269 149 T C 0.033 174.747 174.700 0.023 0.000 1.017 149 T CA 0.117 62.260 62.100 0.072 0.000 0.899 149 T CB -0.578 68.300 68.868 0.016 0.000 1.077 149 T HN 0.293 nan 8.240 nan 0.000 0.552 150 D N 3.512 123.920 120.400 0.013 0.000 2.648 150 D HA 0.009 4.643 4.640 -0.010 0.000 0.229 150 D C -0.916 175.374 176.300 -0.016 0.000 1.119 150 D CA -0.984 53.021 54.000 0.007 0.000 0.850 150 D CB 1.088 41.896 40.800 0.013 0.000 1.169 150 D HN 0.100 nan 8.370 nan 0.000 0.489 151 P HA -0.067 nan 4.420 nan 0.000 0.229 151 P C 0.867 178.160 177.300 -0.011 0.000 1.160 151 P CA 0.745 63.842 63.100 -0.005 0.000 0.777 151 P CB 0.257 31.963 31.700 0.009 0.000 0.814 152 T N 0.160 114.713 114.554 -0.002 0.000 2.896 152 T HA 0.051 4.395 4.350 -0.010 0.000 0.263 152 T C 1.845 176.485 174.700 -0.100 0.000 1.050 152 T CA 0.853 62.949 62.100 -0.006 0.000 1.140 152 T CB -0.576 68.354 68.868 0.103 0.000 0.877 152 T HN 0.073 nan 8.240 nan 0.000 0.457 153 L N 0.811 121.923 121.223 -0.184 0.000 2.131 153 L HA 0.228 4.562 4.340 -0.010 0.000 0.206 153 L C 1.742 178.506 176.870 -0.176 0.000 1.087 153 L CA 0.453 55.139 54.840 -0.255 0.000 0.767 153 L CB -0.783 41.062 42.059 -0.357 0.000 0.917 153 L HN 0.279 nan 8.230 nan 0.000 0.441 154 A N 0.417 123.143 122.820 -0.156 0.000 2.560 154 A HA -0.154 4.160 4.320 -0.010 0.000 0.299 154 A C 0.373 177.779 177.584 -0.297 0.000 1.484 154 A CA 0.137 52.094 52.037 -0.133 0.000 0.749 154 A CB -2.312 16.672 19.000 -0.026 0.000 1.072 154 A HN 0.097 nan 8.150 nan 0.000 0.426 155 V N 1.143 120.670 119.914 -0.644 0.000 2.740 155 V HA 0.115 4.229 4.120 -0.010 0.000 0.303 155 V C 1.003 176.504 176.094 -0.989 0.000 1.054 155 V CA 0.472 61.922 62.300 -1.416 0.000 1.106 155 V CB 1.335 32.228 31.823 -1.549 0.000 0.957 155 V HN 0.624 nan 8.190 nan 0.000 0.486 156 D N 4.387 124.178 120.400 -1.014 0.000 2.500 156 D HA 0.165 4.799 4.640 -0.010 0.000 0.219 156 D C -0.672 175.295 176.300 -0.554 0.000 1.137 156 D CA -0.370 53.379 54.000 -0.419 0.000 0.946 156 D CB 0.270 41.089 40.800 0.031 0.000 1.022 156 D HN 0.490 nan 8.370 nan 0.000 0.518 157 W N 4.240 125.340 121.300 -0.334 0.000 2.311 157 W HA 0.256 4.910 4.660 -0.011 0.000 0.310 157 W C -1.509 174.770 176.519 -0.401 0.000 1.274 157 W CA -1.669 55.434 57.345 -0.404 0.000 1.215 157 W CB 0.801 30.106 29.460 -0.260 0.000 1.227 157 W HN 0.273 nan 8.180 nan 0.000 0.523 158 P HA 0.232 nan 4.420 nan 0.000 0.241 158 P C -0.574 176.662 177.300 -0.106 0.000 1.780 158 P CA -0.018 62.931 63.100 -0.253 0.000 1.111 158 P CB 0.523 31.970 31.700 -0.422 0.000 1.852 159 L N 3.063 124.253 121.223 -0.054 0.000 2.562 159 L HA 0.046 4.380 4.340 -0.010 0.000 0.307 159 L C -0.037 176.814 176.870 -0.032 0.000 1.292 159 L CA -0.141 54.677 54.840 -0.037 0.000 0.654 159 L CB 0.445 42.485 42.059 -0.031 0.000 0.997 159 L HN 0.020 nan 8.230 nan 0.000 0.521 160 V N -1.472 118.426 119.914 -0.027 0.000 2.346 160 V HA 0.445 4.559 4.120 -0.010 0.000 0.320 160 V C -0.378 175.703 176.094 -0.022 0.000 1.663 160 V CA 0.486 62.773 62.300 -0.023 0.000 1.667 160 V CB -0.046 31.767 31.823 -0.017 0.000 1.465 160 V HN 0.425 nan 8.190 nan 0.000 0.524 161 D N 2.521 122.907 120.400 -0.022 0.000 2.849 161 D HA 0.557 5.191 4.640 -0.010 0.000 0.314 161 D C 0.697 176.987 176.300 -0.016 0.000 1.210 161 D CA 0.818 54.808 54.000 -0.017 0.000 0.756 161 D CB 1.098 41.888 40.800 -0.016 0.000 1.222 161 D HN 0.671 nan 8.370 nan 0.000 0.521 162 G N 0.359 109.149 108.800 -0.017 0.000 1.745 162 G HA2 0.235 4.189 3.960 -0.010 0.000 0.063 162 G HA3 0.235 4.189 3.960 -0.010 0.000 0.063 162 G C -0.698 174.189 174.900 -0.021 0.000 1.838 162 G CA 0.098 45.188 45.100 -0.017 0.000 1.210 162 G HN 0.507 nan 8.290 nan 0.000 0.375 163 A N 0.204 123.008 122.820 -0.027 0.000 2.330 163 A HA 1.003 5.317 4.320 -0.010 0.000 0.329 163 A C 0.601 178.159 177.584 -0.044 0.000 1.135 163 A CA 0.866 52.883 52.037 -0.033 0.000 0.817 163 A CB 1.123 20.104 19.000 -0.033 0.000 1.269 163 A HN 2.336 nan 8.150 nan 0.000 0.469 164 A N 1.788 124.579 122.820 -0.047 0.000 2.492 164 A HA 0.526 4.840 4.320 -0.010 0.000 0.236 164 A C -1.900 175.633 177.584 -0.085 0.000 1.078 164 A CA -0.436 51.562 52.037 -0.065 0.000 0.773 164 A CB -0.781 18.183 19.000 -0.059 0.000 1.023 164 A HN 0.667 nan 8.150 nan 0.000 0.504 165 P HA 0.373 nan 4.420 nan 0.000 0.278 165 P C -0.733 176.482 177.300 -0.141 0.000 1.266 165 P CA -0.501 62.505 63.100 -0.157 0.000 0.807 165 P CB 1.015 32.558 31.700 -0.262 0.000 1.094 166 S N 0.350 115.967 115.700 -0.139 0.000 2.433 166 S HA 0.573 5.037 4.470 -0.010 0.000 0.310 166 S C -0.136 174.383 174.600 -0.135 0.000 1.097 166 S CA -0.288 57.845 58.200 -0.111 0.000 1.103 166 S CB -0.114 63.038 63.200 -0.080 0.000 0.992 166 S HN 0.217 nan 8.310 nan 0.000 0.469 167 L N 1.704 122.855 121.223 -0.119 0.000 2.303 167 L HA 0.644 4.978 4.340 -0.010 0.000 0.256 167 L C 0.477 177.301 176.870 -0.077 0.000 1.034 167 L CA -0.817 53.952 54.840 -0.120 0.000 0.832 167 L CB 1.422 43.395 42.059 -0.143 0.000 1.403 167 L HN 0.632 nan 8.230 nan 0.000 0.419 168 S N -1.731 113.931 115.700 -0.063 0.000 2.614 168 S HA 0.205 4.669 4.470 -0.010 0.000 0.265 168 S C 0.272 174.854 174.600 -0.029 0.000 1.303 168 S CA -0.460 57.719 58.200 -0.035 0.000 1.000 168 S CB 0.835 64.025 63.200 -0.016 0.000 0.935 168 S HN 0.600 nan 8.310 nan 0.000 0.551 169 D N 0.808 121.198 120.400 -0.018 0.000 2.104 169 D HA -0.117 4.517 4.640 -0.010 0.000 0.194 169 D C 1.980 178.275 176.300 -0.008 0.000 0.994 169 D CA 1.499 55.491 54.000 -0.013 0.000 0.830 169 D CB -0.303 40.493 40.800 -0.007 0.000 0.959 169 D HN 0.684 nan 8.370 nan 0.000 0.452 170 R N 0.479 120.982 120.500 0.005 0.000 2.073 170 R HA -0.130 4.204 4.340 -0.010 0.000 0.234 170 R C 1.244 177.540 176.300 -0.007 0.000 1.134 170 R CA 1.521 57.629 56.100 0.014 0.000 0.952 170 R CB 0.036 30.364 30.300 0.047 0.000 0.850 170 R HN 0.046 nan 8.270 nan 0.000 0.433 171 D N 0.201 120.591 120.400 -0.018 0.000 2.178 171 D HA -0.107 4.527 4.640 -0.010 0.000 0.202 171 D C 1.589 177.851 176.300 -0.064 0.000 0.974 171 D CA 1.348 55.312 54.000 -0.061 0.000 0.841 171 D CB -0.138 40.618 40.800 -0.073 0.000 0.953 171 D HN 0.403 nan 8.370 nan 0.000 0.478 172 A N 0.499 123.288 122.820 -0.052 0.000 2.014 172 A HA 0.171 4.485 4.320 -0.010 0.000 0.218 172 A C 1.998 179.562 177.584 -0.033 0.000 1.163 172 A CA 1.398 53.405 52.037 -0.050 0.000 0.652 172 A CB -0.087 18.886 19.000 -0.046 0.000 0.808 172 A HN 0.195 nan 8.150 nan 0.000 0.449 173 A N -0.818 121.990 122.820 -0.021 0.000 2.500 173 A HA 0.673 4.987 4.320 -0.010 0.000 0.267 173 A C 1.002 178.585 177.584 -0.002 0.000 1.290 173 A CA 0.436 52.467 52.037 -0.009 0.000 0.928 173 A CB -0.767 18.231 19.000 -0.003 0.000 1.066 173 A HN 0.821 nan 8.150 nan 0.000 0.516 174 A N 1.806 124.620 122.820 -0.010 0.000 2.498 174 A HA 0.524 4.838 4.320 -0.010 0.000 0.239 174 A C -2.134 175.465 177.584 0.025 0.000 1.068 174 A CA -0.911 51.127 52.037 0.001 0.000 0.766 174 A CB -0.251 18.735 19.000 -0.023 0.000 1.003 174 A HN 0.324 nan 8.150 nan 0.000 0.497 175 P HA 0.170 nan 4.420 nan 0.000 0.275 175 P C 0.103 177.451 177.300 0.081 0.000 1.228 175 P CA -0.154 62.980 63.100 0.057 0.000 0.786 175 P CB 0.834 32.572 31.700 0.063 0.000 0.927 176 S N 0.750 116.496 115.700 0.077 0.000 2.617 176 S HA 0.119 4.583 4.470 -0.010 0.000 0.259 176 S C 0.872 175.569 174.600 0.162 0.000 1.301 176 S CA -0.429 57.837 58.200 0.111 0.000 0.984 176 S CB -0.217 63.033 63.200 0.083 0.000 0.954 176 S HN 0.522 nan 8.310 nan 0.000 0.572 177 F N 1.197 121.156 119.950 0.016 0.000 2.416 177 F HA 0.095 4.615 4.527 -0.010 0.000 0.296 177 F C 2.019 177.834 175.800 0.025 0.000 1.099 177 F CA 0.918 58.927 58.000 0.015 0.000 1.427 177 F CB -0.068 38.918 39.000 -0.023 0.000 1.079 177 F HN 0.566 nan 8.300 nan 0.000 0.536 178 E N -0.031 120.160 120.200 -0.014 0.000 2.152 178 E HA -0.162 4.182 4.350 -0.010 0.000 0.192 178 E C 1.512 178.071 176.600 -0.068 0.000 0.983 178 E CA 1.039 57.383 56.400 -0.092 0.000 0.818 178 E CB -0.504 29.187 29.700 -0.014 0.000 0.758 178 E HN 0.429 nan 8.360 nan 0.000 0.467 179 D N 1.040 121.432 120.400 -0.013 0.000 2.123 179 D HA -0.115 4.519 4.640 -0.010 0.000 0.196 179 D C 2.081 178.367 176.300 -0.023 0.000 0.992 179 D CA 0.896 54.894 54.000 -0.004 0.000 0.833 179 D CB -0.037 40.778 40.800 0.026 0.000 0.954 179 D HN 0.029 nan 8.370 nan 0.000 0.455 180 V N 0.314 120.211 119.914 -0.028 0.000 2.788 180 V HA -0.068 4.046 4.120 -0.010 0.000 0.251 180 V C 2.414 178.446 176.094 -0.103 0.000 1.068 180 V CA 0.936 63.224 62.300 -0.021 0.000 1.090 180 V CB -0.230 31.646 31.823 0.089 0.000 0.710 180 V HN 0.101 nan 8.190 nan 0.000 0.467 181 R N 0.483 120.849 120.500 -0.222 0.000 2.093 181 R HA -0.020 4.314 4.340 -0.010 0.000 0.224 181 R C 2.197 178.421 176.300 -0.126 0.000 1.101 181 R CA 1.334 57.297 56.100 -0.229 0.000 0.979 181 R CB -0.262 29.822 30.300 -0.360 0.000 0.877 181 R HN 0.457 nan 8.270 nan 0.000 0.441 182 A N 0.069 122.829 122.820 -0.101 0.000 2.066 182 A HA -0.090 4.224 4.320 -0.010 0.000 0.218 182 A C 1.931 179.488 177.584 -0.046 0.000 1.157 182 A CA 1.470 53.470 52.037 -0.062 0.000 0.670 182 A CB -0.293 18.679 19.000 -0.046 0.000 0.804 182 A HN 0.463 nan 8.150 nan 0.000 0.453 183 S N -1.288 114.385 115.700 -0.046 0.000 2.558 183 S HA 0.342 4.806 4.470 -0.010 0.000 0.217 183 S C 1.332 175.910 174.600 -0.037 0.000 0.975 183 S CA 1.219 59.399 58.200 -0.033 0.000 0.912 183 S CB -0.367 62.817 63.200 -0.026 0.000 0.776 183 S HN 1.888 nan 8.310 nan 0.000 0.526 184 G N 0.786 109.558 108.800 -0.046 0.000 2.137 184 G HA2 -0.185 3.769 3.960 -0.010 0.000 0.237 184 G HA3 -0.185 3.769 3.960 -0.010 0.000 0.237 184 G C 0.353 175.238 174.900 -0.026 0.000 1.002 184 G CA 0.394 45.472 45.100 -0.037 0.000 0.702 184 G HN 0.547 nan 8.290 nan 0.000 0.515 185 L N -0.296 120.907 121.223 -0.033 0.000 2.607 185 L HA 0.394 4.728 4.340 -0.010 0.000 0.228 185 L C 1.474 178.406 176.870 0.104 0.000 1.123 185 L CA -0.093 54.731 54.840 -0.028 0.000 0.890 185 L CB 0.067 41.997 42.059 -0.215 0.000 1.103 185 L HN 0.232 nan 8.230 nan 0.000 0.468 186 L N 0.740 121.976 121.223 0.022 0.000 2.395 186 L HA 0.281 4.615 4.340 -0.010 0.000 0.269 186 L C -1.907 174.968 176.870 0.007 0.000 1.133 186 L CA -1.951 52.859 54.840 -0.050 0.000 0.812 186 L CB 0.423 42.438 42.059 -0.073 0.000 1.125 186 L HN -0.170 nan 8.230 nan 0.000 0.452 187 P HA 0.143 nan 4.420 nan 0.000 0.270 187 P C -1.158 176.170 177.300 0.047 0.000 1.223 187 P CA -0.244 62.885 63.100 0.050 0.000 0.785 187 P CB 0.480 32.218 31.700 0.065 0.000 0.923 188 R N 1.135 121.668 120.500 0.055 0.000 2.338 188 R HA 0.183 4.517 4.340 -0.010 0.000 0.317 188 R C 1.128 177.516 176.300 0.146 0.000 0.968 188 R CA -0.565 55.578 56.100 0.073 0.000 0.849 188 R CB 0.453 30.778 30.300 0.041 0.000 1.128 188 R HN 0.674 nan 8.270 nan 0.000 0.448 189 W N 4.089 125.380 121.300 -0.015 0.000 2.277 189 W HA -0.359 4.295 4.660 -0.009 0.000 0.327 189 W C 0.653 177.189 176.519 0.029 0.000 1.284 189 W CA 1.880 59.234 57.345 0.016 0.000 1.277 189 W CB 0.218 29.678 29.460 0.000 0.000 1.141 189 W HN 0.599 nan 8.180 nan 0.000 0.482 190 E N 0.034 120.266 120.200 0.054 0.000 2.118 190 E HA -0.286 4.058 4.350 -0.010 0.000 0.195 190 E C 2.198 178.745 176.600 -0.088 0.000 0.992 190 E CA 2.207 58.554 56.400 -0.089 0.000 0.804 190 E CB -0.648 29.069 29.700 0.028 0.000 0.741 190 E HN 0.712 nan 8.360 nan 0.000 0.458 191 Q N 0.069 119.858 119.800 -0.018 0.000 2.398 191 Q HA -0.024 4.310 4.340 -0.010 0.000 0.204 191 Q C 1.729 177.748 176.000 0.032 0.000 0.932 191 Q CA 1.371 57.182 55.803 0.013 0.000 0.916 191 Q CB -0.128 28.627 28.738 0.029 0.000 1.024 191 Q HN 0.192 nan 8.270 nan 0.000 0.504 192 T N -1.094 113.462 114.554 0.003 0.000 2.857 192 T HA -0.076 4.268 4.350 -0.010 0.000 0.266 192 T C 1.875 176.593 174.700 0.030 0.000 1.048 192 T CA 1.007 63.129 62.100 0.036 0.000 1.139 192 T CB -0.094 68.800 68.868 0.044 0.000 0.874 192 T HN 0.280 nan 8.240 nan 0.000 0.455 193 Q N 0.738 120.459 119.800 -0.133 0.000 2.123 193 Q HA 0.019 4.353 4.340 -0.010 0.000 0.199 193 Q C 2.573 178.532 176.000 -0.068 0.000 0.966 193 Q CA 0.950 56.644 55.803 -0.182 0.000 0.845 193 Q CB -0.242 28.230 28.738 -0.445 0.000 0.907 193 Q HN 0.581 nan 8.270 nan 0.000 0.439 194 R N 0.338 120.815 120.500 -0.038 0.000 2.081 194 R HA -0.153 4.181 4.340 -0.010 0.000 0.235 194 R C 2.043 178.373 176.300 0.049 0.000 1.131 194 R CA 1.084 57.185 56.100 0.002 0.000 0.960 194 R CB -0.283 30.025 30.300 0.014 0.000 0.856 194 R HN 0.171 nan 8.270 nan 0.000 0.436 195 F N 0.869 120.794 119.950 -0.042 0.000 2.186 195 F HA -0.077 4.444 4.527 -0.010 0.000 0.299 195 F C 1.811 177.584 175.800 -0.045 0.000 1.090 195 F CA 1.406 59.387 58.000 -0.031 0.000 1.307 195 F CB 0.093 39.089 39.000 -0.008 0.000 1.019 195 F HN -0.011 nan 8.300 nan 0.000 0.489 196 I N -0.954 119.677 120.570 0.103 0.000 2.494 196 I HA -0.034 4.130 4.170 -0.010 0.000 0.250 196 I C 2.518 178.620 176.117 -0.024 0.000 1.112 196 I CA 1.013 62.337 61.300 0.039 0.000 1.438 196 I CB -1.105 36.996 38.000 0.169 0.000 1.111 196 I HN 0.144 nan 8.210 nan 0.000 0.431 197 G N 0.118 108.909 108.800 -0.014 0.000 2.708 197 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.210 197 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.210 197 G C 1.365 176.237 174.900 -0.048 0.000 1.141 197 G CA 0.154 45.244 45.100 -0.017 0.000 0.788 197 G HN 0.385 nan 8.290 nan 0.000 0.531 198 E N -0.459 119.682 120.200 -0.098 0.000 2.427 198 E HA 0.154 4.498 4.350 -0.010 0.000 0.196 198 E C 1.084 177.589 176.600 -0.158 0.000 1.028 198 E CA -0.367 55.950 56.400 -0.139 0.000 0.864 198 E CB -0.234 29.340 29.700 -0.211 0.000 0.813 198 E HN 0.414 nan 8.360 nan 0.000 0.514 199 M N 0.000 119.506 119.600 -0.156 0.000 2.572 199 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 199 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 199 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 199 M HN 0.000 nan 8.290 nan 0.000 0.411