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 2c9v_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 T N -0.585 114.010 114.554 0.069 0.000 3.137 2 T HA 0.332 4.678 4.350 -0.006 0.000 0.396 2 T C -2.253 172.504 174.700 0.095 0.000 1.675 2 T CA 0.128 62.267 62.100 0.065 0.000 0.999 2 T CB -0.265 68.632 68.868 0.049 0.000 1.779 2 T HN 0.914 nan 8.240 nan 0.000 0.485 3 K N 1.508 121.959 120.400 0.085 0.000 2.435 3 K HA 0.904 5.220 4.320 -0.006 0.000 0.251 3 K C -0.678 175.966 176.600 0.074 0.000 0.954 3 K CA -0.858 55.497 56.287 0.113 0.000 0.820 3 K CB 2.333 34.901 32.500 0.113 0.000 1.292 3 K HN 0.888 nan 8.250 nan 0.000 0.436 4 A N 0.948 123.832 122.820 0.106 0.000 2.569 4 A HA 0.854 5.170 4.320 -0.006 0.000 0.290 4 A C -1.683 175.992 177.584 0.153 0.000 1.136 4 A CA -0.714 51.356 52.037 0.055 0.000 0.710 4 A CB 2.027 20.952 19.000 -0.125 0.000 1.303 4 A HN 0.395 nan 8.150 nan 0.000 0.413 5 V N -1.131 118.849 119.914 0.111 0.000 3.178 5 V HA 0.693 4.810 4.120 -0.006 0.000 0.302 5 V C -1.581 174.580 176.094 0.111 0.000 1.262 5 V CA -0.173 62.192 62.300 0.109 0.000 1.030 5 V CB 1.877 33.704 31.823 0.006 0.000 1.074 5 V HN 1.823 nan 8.190 nan 0.000 0.438 6 C N 4.711 124.077 119.300 0.110 0.000 2.642 6 C HA 0.736 5.193 4.460 -0.006 0.000 0.344 6 C C -1.015 173.991 174.990 0.027 0.000 1.110 6 C CA -0.337 58.729 59.018 0.080 0.000 1.298 6 C CB 0.879 28.722 27.740 0.173 0.000 1.827 6 C HN 0.823 nan 8.230 nan 0.000 0.467 7 V N 7.441 127.359 119.914 0.006 0.000 2.348 7 V HA 0.346 4.463 4.120 -0.006 0.000 0.270 7 V C 0.151 176.241 176.094 -0.006 0.000 1.037 7 V CA -0.145 62.151 62.300 -0.007 0.000 0.872 7 V CB 1.059 32.874 31.823 -0.013 0.000 1.002 7 V HN 0.737 nan 8.190 nan 0.000 0.464 8 L N 6.494 127.715 121.223 -0.004 0.000 2.290 8 L HA 0.544 4.880 4.340 -0.006 0.000 0.284 8 L C 0.291 177.149 176.870 -0.019 0.000 1.078 8 L CA 0.038 54.874 54.840 -0.007 0.000 0.815 8 L CB 0.669 42.734 42.059 0.010 0.000 1.162 8 L HN 0.611 nan 8.230 nan 0.000 0.435 9 K N 1.561 121.945 120.400 -0.026 0.000 2.430 9 K HA 0.871 5.187 4.320 -0.006 0.000 0.268 9 K C -0.365 176.215 176.600 -0.033 0.000 1.043 9 K CA -0.860 55.410 56.287 -0.027 0.000 0.899 9 K CB 2.531 35.018 32.500 -0.023 0.000 1.472 9 K HN 0.681 nan 8.250 nan 0.000 0.451 10 G N -0.386 108.395 108.800 -0.030 0.000 2.510 10 G HA2 0.051 4.008 3.960 -0.006 0.000 0.277 10 G HA3 0.051 4.008 3.960 -0.006 0.000 0.277 10 G C -0.904 173.982 174.900 -0.023 0.000 1.223 10 G CA -0.394 44.687 45.100 -0.032 0.000 0.887 10 G HN 0.492 nan 8.290 nan 0.000 0.485 11 D N 0.137 120.525 120.400 -0.020 0.000 2.355 11 D HA 0.248 4.884 4.640 -0.006 0.000 0.218 11 D C 1.172 177.466 176.300 -0.010 0.000 1.004 11 D CA 1.350 55.342 54.000 -0.013 0.000 0.880 11 D CB 0.740 41.535 40.800 -0.009 0.000 0.911 11 D HN 0.555 nan 8.370 nan 0.000 0.528 12 G N 0.251 109.044 108.800 -0.013 0.000 3.039 12 G HA2 0.216 4.172 3.960 -0.006 0.000 0.202 12 G HA3 0.216 4.172 3.960 -0.006 0.000 0.202 12 G C -2.352 172.538 174.900 -0.016 0.000 1.151 12 G CA -0.456 44.638 45.100 -0.010 0.000 0.836 12 G HN -0.233 nan 8.290 nan 0.000 0.598 13 P HA 0.218 nan 4.420 nan 0.000 0.257 13 P C 0.259 177.541 177.300 -0.030 0.000 1.241 13 P CA -0.000 63.088 63.100 -0.020 0.000 0.816 13 P CB 0.667 32.357 31.700 -0.016 0.000 1.150 14 V N 3.063 122.954 119.914 -0.039 0.000 2.446 14 V HA 0.097 4.213 4.120 -0.006 0.000 0.276 14 V C 0.629 176.696 176.094 -0.045 0.000 1.030 14 V CA 0.536 62.803 62.300 -0.055 0.000 1.033 14 V CB -0.392 31.386 31.823 -0.075 0.000 0.993 14 V HN 0.265 nan 8.190 nan 0.000 0.477 15 Q N 4.253 124.027 119.800 -0.044 0.000 2.377 15 Q HA 0.849 5.185 4.340 -0.006 0.000 0.279 15 Q C -0.572 175.407 176.000 -0.035 0.000 1.049 15 Q CA -0.776 55.007 55.803 -0.034 0.000 0.825 15 Q CB 2.822 31.543 28.738 -0.028 0.000 1.401 15 Q HN 0.739 nan 8.270 nan 0.000 0.404 16 G N 1.128 109.911 108.800 -0.029 0.000 2.559 16 G HA2 0.556 4.512 3.960 -0.006 0.000 0.291 16 G HA3 0.556 4.512 3.960 -0.006 0.000 0.291 16 G C -1.737 173.144 174.900 -0.032 0.000 1.424 16 G CA -0.880 44.201 45.100 -0.032 0.000 0.786 16 G HN 0.585 nan 8.290 nan 0.000 0.485 17 I N 1.011 121.551 120.570 -0.050 0.000 2.418 17 I HA 0.424 4.590 4.170 -0.006 0.000 0.287 17 I C -0.800 175.240 176.117 -0.129 0.000 1.008 17 I CA -0.821 60.436 61.300 -0.071 0.000 1.104 17 I CB 1.926 39.882 38.000 -0.074 0.000 1.264 17 I HN 0.137 nan 8.210 nan 0.000 0.438 18 I N 5.754 126.239 120.570 -0.142 0.000 2.406 18 I HA 0.381 4.547 4.170 -0.006 0.000 0.290 18 I C -0.391 175.469 176.117 -0.429 0.000 0.999 18 I CA -0.627 60.503 61.300 -0.282 0.000 1.124 18 I CB 1.610 39.514 38.000 -0.161 0.000 1.289 18 I HN 0.545 nan 8.210 nan 0.000 0.441 19 N N 5.845 124.060 118.700 -0.808 0.000 2.456 19 N HA 0.612 5.349 4.740 -0.006 0.000 0.296 19 N C -1.250 173.654 175.510 -1.010 0.000 1.102 19 N CA -0.296 52.182 53.050 -0.953 0.000 0.924 19 N CB 2.266 39.769 38.487 -1.640 0.000 1.186 19 N HN 0.227 nan 8.380 nan 0.000 0.492 20 F N 0.102 119.832 119.950 -0.367 0.000 2.556 20 F HA 0.384 4.906 4.527 -0.007 0.000 0.314 20 F C 0.339 176.218 175.800 0.132 0.000 1.106 20 F CA -0.765 57.212 58.000 -0.038 0.000 0.911 20 F CB 2.128 41.123 39.000 -0.009 0.000 1.190 20 F HN 0.363 nan 8.300 nan 0.000 0.448 21 E N 2.011 122.498 120.200 0.480 0.000 2.308 21 E HA 0.357 4.703 4.350 -0.006 0.000 0.275 21 E C -1.830 174.927 176.600 0.261 0.000 0.890 21 E CA -0.710 55.911 56.400 0.368 0.000 0.754 21 E CB 2.135 32.096 29.700 0.435 0.000 1.207 21 E HN 0.709 nan 8.360 nan 0.000 0.426 22 Q N 4.169 124.077 119.800 0.180 0.000 2.294 22 Q HA 0.264 4.600 4.340 -0.006 0.000 0.264 22 Q C -0.150 175.907 176.000 0.094 0.000 0.992 22 Q CA -0.399 55.482 55.803 0.130 0.000 0.747 22 Q CB 1.190 29.998 28.738 0.117 0.000 1.262 22 Q HN 0.580 nan 8.270 nan 0.000 0.452 23 K N 1.453 121.899 120.400 0.076 0.000 2.097 23 K HA -0.085 4.231 4.320 -0.006 0.000 0.206 23 K C 0.186 176.813 176.600 0.045 0.000 1.049 23 K CA 1.300 57.619 56.287 0.054 0.000 0.933 23 K CB 0.290 32.814 32.500 0.039 0.000 0.717 23 K HN 0.610 nan 8.250 nan 0.000 0.442 24 E N -1.042 119.185 120.200 0.045 0.000 2.413 24 E HA 0.106 4.452 4.350 -0.006 0.000 0.277 24 E C -0.049 176.574 176.600 0.038 0.000 0.958 24 E CA -0.330 56.092 56.400 0.036 0.000 0.779 24 E CB 1.471 31.188 29.700 0.028 0.000 1.278 24 E HN -0.046 nan 8.360 nan 0.000 0.456 25 S N 0.858 116.576 115.700 0.031 0.000 2.447 25 S HA -0.167 4.299 4.470 -0.006 0.000 0.233 25 S C 1.016 175.633 174.600 0.028 0.000 1.006 25 S CA 1.205 59.423 58.200 0.030 0.000 0.957 25 S CB -0.603 62.608 63.200 0.020 0.000 0.773 25 S HN 0.616 nan 8.310 nan 0.000 0.507 26 N N 1.984 120.699 118.700 0.024 0.000 2.370 26 N HA 0.214 4.950 4.740 -0.006 0.000 0.198 26 N C 0.502 176.030 175.510 0.031 0.000 1.156 26 N CA 0.425 53.488 53.050 0.023 0.000 0.839 26 N CB -0.189 38.308 38.487 0.016 0.000 0.989 26 N HN 0.484 nan 8.380 nan 0.000 0.468 27 G N 0.659 109.483 108.800 0.041 0.000 2.644 27 G HA2 0.576 4.532 3.960 -0.006 0.000 0.307 27 G HA3 0.576 4.532 3.960 -0.006 0.000 0.307 27 G C -2.910 172.028 174.900 0.063 0.000 1.250 27 G CA -1.454 43.674 45.100 0.046 0.000 0.996 27 G HN -0.003 nan 8.290 nan 0.000 0.489 28 P HA 0.321 nan 4.420 nan 0.000 0.274 28 P C -0.573 176.793 177.300 0.110 0.000 1.246 28 P CA -0.350 62.800 63.100 0.084 0.000 0.795 28 P CB 1.441 33.184 31.700 0.072 0.000 1.006 29 V N 1.642 121.642 119.914 0.143 0.000 2.370 29 V HA 0.257 4.373 4.120 -0.006 0.000 0.279 29 V C 0.753 176.973 176.094 0.210 0.000 1.029 29 V CA -0.607 61.811 62.300 0.197 0.000 0.870 29 V CB 0.785 32.754 31.823 0.244 0.000 0.984 29 V HN 0.499 nan 8.190 nan 0.000 0.451 30 K N 3.820 124.361 120.400 0.235 0.000 2.276 30 K HA 0.571 4.887 4.320 -0.006 0.000 0.283 30 K C -1.194 175.641 176.600 0.391 0.000 1.044 30 K CA -0.310 56.134 56.287 0.262 0.000 0.944 30 K CB 1.217 33.828 32.500 0.184 0.000 1.012 30 K HN 0.521 nan 8.250 nan 0.000 0.472 31 V N 5.814 125.905 119.914 0.294 0.000 2.443 31 V HA 0.515 4.631 4.120 -0.006 0.000 0.293 31 V C -1.160 175.055 176.094 0.201 0.000 1.021 31 V CA -0.678 61.649 62.300 0.046 0.000 0.848 31 V CB 0.529 32.331 31.823 -0.034 0.000 0.998 31 V HN 0.952 nan 8.190 nan 0.000 0.424 32 W N 3.567 124.752 121.300 -0.193 0.000 3.213 32 W HA 0.942 5.600 4.660 -0.004 0.000 0.318 32 W C -0.135 176.314 176.519 -0.117 0.000 1.248 32 W CA -0.114 57.158 57.345 -0.122 0.000 1.187 32 W CB 1.335 30.749 29.460 -0.077 0.000 1.403 32 W HN 1.005 nan 8.180 nan 0.000 0.556 33 G N 0.444 109.227 108.800 -0.027 0.000 2.368 33 G HA2 0.433 4.389 3.960 -0.006 0.000 0.269 33 G HA3 0.433 4.389 3.960 -0.006 0.000 0.269 33 G C -1.649 173.223 174.900 -0.047 0.000 1.291 33 G CA -0.252 44.780 45.100 -0.112 0.000 0.903 33 G HN 1.101 nan 8.290 nan 0.000 0.483 34 S N -1.021 114.641 115.700 -0.064 0.000 2.541 34 S HA 0.803 5.269 4.470 -0.006 0.000 0.280 34 S C -1.125 173.435 174.600 -0.066 0.000 1.112 34 S CA -0.663 57.505 58.200 -0.054 0.000 0.925 34 S CB 1.108 64.290 63.200 -0.029 0.000 1.067 34 S HN 0.759 nan 8.310 nan 0.000 0.479 35 I N 4.093 124.616 120.570 -0.077 0.000 2.533 35 I HA 0.468 4.634 4.170 -0.006 0.000 0.290 35 I C -0.339 175.732 176.117 -0.077 0.000 1.056 35 I CA -0.805 60.449 61.300 -0.078 0.000 1.057 35 I CB 2.189 40.128 38.000 -0.102 0.000 1.240 35 I HN 0.630 nan 8.210 nan 0.000 0.423 36 K N 3.202 123.564 120.400 -0.065 0.000 2.258 36 K HA 0.837 5.154 4.320 -0.006 0.000 0.236 36 K C 0.610 177.171 176.600 -0.066 0.000 1.008 36 K CA -0.327 55.925 56.287 -0.058 0.000 0.869 36 K CB 1.874 34.350 32.500 -0.039 0.000 1.171 36 K HN 0.754 nan 8.250 nan 0.000 0.447 37 G N 0.218 108.984 108.800 -0.056 0.000 2.141 37 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.242 37 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.242 37 G C -0.256 174.603 174.900 -0.068 0.000 0.982 37 G CA 0.189 45.259 45.100 -0.050 0.000 0.662 37 G HN 0.375 nan 8.290 nan 0.000 0.527 38 L N 1.419 122.579 121.223 -0.105 0.000 2.379 38 L HA 0.584 4.921 4.340 -0.006 0.000 0.269 38 L C 1.537 178.400 176.870 -0.012 0.000 1.084 38 L CA -0.310 54.428 54.840 -0.170 0.000 0.802 38 L CB 1.151 42.991 42.059 -0.365 0.000 1.175 38 L HN 0.348 nan 8.230 nan 0.000 0.448 39 T N -1.616 113.006 114.554 0.112 0.000 2.918 39 T HA 0.087 4.434 4.350 -0.006 0.000 0.302 39 T C 0.037 174.879 174.700 0.237 0.000 1.045 39 T CA -0.737 61.465 62.100 0.170 0.000 1.114 39 T CB 0.898 69.870 68.868 0.172 0.000 0.965 39 T HN 0.631 nan 8.240 nan 0.000 0.540 40 E N 1.081 121.351 120.200 0.116 0.000 2.452 40 E HA 0.394 4.740 4.350 -0.006 0.000 0.261 40 E C 0.830 177.474 176.600 0.074 0.000 0.987 40 E CA 0.821 57.273 56.400 0.085 0.000 0.926 40 E CB -0.447 29.278 29.700 0.042 0.000 0.934 40 E HN 1.146 nan 8.360 nan 0.000 0.452 41 G N 2.210 111.048 108.800 0.064 0.000 2.396 41 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.254 41 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.254 41 G C -1.359 173.538 174.900 -0.005 0.000 1.248 41 G CA -0.562 44.538 45.100 0.001 0.000 1.033 41 G HN 0.492 nan 8.290 nan 0.000 0.502 42 L N 1.793 122.957 121.223 -0.098 0.000 2.371 42 L HA 0.592 4.928 4.340 -0.006 0.000 0.272 42 L C 0.506 177.221 176.870 -0.257 0.000 1.124 42 L CA -0.084 54.710 54.840 -0.077 0.000 0.816 42 L CB 1.102 43.135 42.059 -0.044 0.000 1.129 42 L HN 0.599 nan 8.230 nan 0.000 0.448 43 H N 1.555 120.636 119.070 0.018 0.000 2.667 43 H HA 0.378 4.933 4.556 -0.002 0.000 0.353 43 H C 0.029 175.406 175.328 0.081 0.000 1.072 43 H CA -0.739 55.344 56.048 0.058 0.000 1.214 43 H CB 1.837 31.627 29.762 0.046 0.000 1.600 43 H HN 0.749 nan 8.280 nan 0.000 0.527 44 G N 1.347 110.275 108.800 0.212 0.000 2.554 44 G HA2 0.228 4.184 3.960 -0.006 0.000 0.238 44 G HA3 0.228 4.184 3.960 -0.006 0.000 0.238 44 G C -1.061 173.909 174.900 0.116 0.000 1.259 44 G CA 0.121 45.292 45.100 0.119 0.000 0.843 44 G HN 0.405 nan 8.290 nan 0.000 0.582 45 F N 1.749 121.409 119.950 -0.484 0.000 2.787 45 F HA 0.470 4.992 4.527 -0.009 0.000 0.340 45 F C -0.731 174.800 175.800 -0.448 0.000 1.232 45 F CA -0.834 56.974 58.000 -0.320 0.000 1.051 45 F CB 1.124 40.068 39.000 -0.094 0.000 1.330 45 F HN 0.662 nan 8.300 nan 0.000 0.522 46 H N 2.703 121.747 119.070 -0.043 0.000 2.980 46 H HA 0.664 5.217 4.556 -0.005 0.000 0.367 46 H C -1.308 173.980 175.328 -0.067 0.000 1.206 46 H CA -1.365 54.620 56.048 -0.104 0.000 1.126 46 H CB 1.899 31.489 29.762 -0.286 0.000 1.838 46 H HN 0.226 nan 8.280 nan 0.000 0.552 47 V N 2.659 122.627 119.914 0.090 0.000 2.461 47 V HA 0.118 4.234 4.120 -0.006 0.000 0.275 47 V C 0.232 176.414 176.094 0.148 0.000 1.047 47 V CA -0.301 62.057 62.300 0.097 0.000 0.955 47 V CB 0.103 31.959 31.823 0.056 0.000 0.988 47 V HN 0.709 nan 8.190 nan 0.000 0.471 48 H N 2.644 121.716 119.070 0.002 0.000 2.496 48 H HA 0.237 4.790 4.556 -0.004 0.000 0.342 48 H C 0.852 176.101 175.328 -0.131 0.000 1.170 48 H CA -0.462 55.587 56.048 0.002 0.000 1.274 48 H CB 2.286 32.065 29.762 0.029 0.000 1.538 48 H HN 0.755 nan 8.280 nan 0.000 0.542 49 E N 1.710 121.808 120.200 -0.169 0.000 2.051 49 E HA -0.114 4.232 4.350 -0.006 0.000 0.192 49 E C -0.454 175.844 176.600 -0.504 0.000 0.991 49 E CA 1.112 57.246 56.400 -0.442 0.000 0.799 49 E CB 0.250 29.464 29.700 -0.810 0.000 0.748 49 E HN 0.236 nan 8.360 nan 0.000 0.449 50 F N -0.618 119.346 119.950 0.022 0.000 2.443 50 F HA 0.420 4.943 4.527 -0.007 0.000 0.335 50 F C 0.963 176.744 175.800 -0.032 0.000 1.104 50 F CA -0.917 57.073 58.000 -0.016 0.000 1.013 50 F CB 1.706 40.710 39.000 0.006 0.000 1.136 50 F HN -0.119 nan 8.300 nan 0.000 0.470 51 G N 1.222 110.096 108.800 0.124 0.000 3.574 51 G HA2 0.078 4.034 3.960 -0.006 0.000 0.262 51 G HA3 0.078 4.034 3.960 -0.006 0.000 0.262 51 G C -0.689 174.240 174.900 0.049 0.000 1.231 51 G CA -0.103 45.020 45.100 0.040 0.000 1.608 51 G HN 0.502 nan 8.290 nan 0.000 0.628 52 D N 0.471 120.924 120.400 0.088 0.000 2.440 52 D HA 0.201 4.837 4.640 -0.006 0.000 0.239 52 D C -0.159 176.162 176.300 0.036 0.000 1.084 52 D CA -0.603 53.427 54.000 0.051 0.000 0.843 52 D CB 0.903 41.734 40.800 0.051 0.000 1.097 52 D HN 0.006 nan 8.370 nan 0.000 0.531 53 N N 2.080 120.785 118.700 0.009 0.000 2.416 53 N HA 0.010 4.746 4.740 -0.006 0.000 0.267 53 N C 1.359 176.866 175.510 -0.005 0.000 1.294 53 N CA -0.002 53.048 53.050 -0.001 0.000 0.891 53 N CB 0.875 39.354 38.487 -0.013 0.000 1.238 53 N HN 0.465 nan 8.380 nan 0.000 0.508 54 T N -2.319 112.233 114.554 -0.005 0.000 2.759 54 T HA -0.092 4.254 4.350 -0.006 0.000 0.269 54 T C 1.245 175.940 174.700 -0.007 0.000 1.042 54 T CA 1.136 63.231 62.100 -0.009 0.000 1.140 54 T CB 0.032 68.891 68.868 -0.015 0.000 0.864 54 T HN 0.142 nan 8.240 nan 0.000 0.455 55 A N 0.727 123.545 122.820 -0.003 0.000 2.911 55 A HA 0.732 5.049 4.320 -0.006 0.000 0.304 55 A C 1.127 178.710 177.584 -0.002 0.000 1.144 55 A CA 0.046 52.082 52.037 -0.002 0.000 0.988 55 A CB -0.755 18.246 19.000 0.001 0.000 1.141 55 A HN 1.287 nan 8.150 nan 0.000 0.552 56 G N -1.090 107.706 108.800 -0.007 0.000 2.642 56 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.231 56 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.231 56 G C 0.898 175.787 174.900 -0.018 0.000 1.338 56 G CA -0.239 44.852 45.100 -0.015 0.000 0.883 56 G HN 0.778 nan 8.290 nan 0.000 0.570 57 c N -0.599 117.979 118.600 -0.037 0.000 2.432 57 c HA 0.108 4.675 4.570 -0.006 0.000 0.282 57 c C 3.118 177.183 174.090 -0.042 0.000 1.388 57 c CA 1.968 58.257 56.329 -0.067 0.000 1.777 57 c CB -1.391 41.050 42.510 -0.115 0.000 1.882 57 c HN 1.007 nan 8.230 nan 0.000 0.520 58 T N 0.684 115.235 114.554 -0.004 0.000 2.833 58 T HA -0.131 4.216 4.350 -0.006 0.000 0.269 58 T C 1.794 176.534 174.700 0.067 0.000 1.054 58 T CA 1.977 64.097 62.100 0.033 0.000 1.135 58 T CB -0.232 68.657 68.868 0.035 0.000 0.869 58 T HN 0.596 nan 8.240 nan 0.000 0.466 59 S N 0.851 116.583 115.700 0.054 0.000 2.507 59 S HA 0.127 4.593 4.470 -0.006 0.000 0.235 59 S C 2.204 176.908 174.600 0.172 0.000 0.988 59 S CA 0.658 58.908 58.200 0.082 0.000 0.944 59 S CB -0.312 62.911 63.200 0.038 0.000 0.762 59 S HN 0.652 nan 8.310 nan 0.000 0.526 60 A N 1.102 124.010 122.820 0.147 0.000 2.168 60 A HA 0.466 4.783 4.320 -0.006 0.000 0.215 60 A C 1.460 179.215 177.584 0.285 0.000 1.152 60 A CA 0.814 52.969 52.037 0.195 0.000 0.716 60 A CB -0.981 18.043 19.000 0.041 0.000 0.794 60 A HN 0.766 nan 8.150 nan 0.000 0.465 61 G N -0.634 108.355 108.800 0.315 0.000 2.598 61 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.244 61 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.244 61 G C -2.467 172.567 174.900 0.225 0.000 1.302 61 G CA -0.175 45.097 45.100 0.285 0.000 0.903 61 G HN 0.497 nan 8.290 nan 0.000 0.575 62 P HA 0.275 nan 4.420 nan 0.000 0.279 62 P C -0.027 177.159 177.300 -0.190 0.000 1.282 62 P CA -0.405 62.657 63.100 -0.064 0.000 0.788 62 P CB 0.258 31.866 31.700 -0.152 0.000 1.139 63 H N -1.133 117.621 119.070 -0.528 0.000 2.871 63 H HA 0.009 4.561 4.556 -0.006 0.000 0.355 63 H C 0.043 175.158 175.328 -0.355 0.000 1.092 63 H CA -0.576 55.120 56.048 -0.586 0.000 1.420 63 H CB 0.001 29.493 29.762 -0.450 0.000 1.400 63 H HN 0.295 nan 8.280 nan 0.000 0.604 64 F N 3.217 123.027 119.950 -0.233 0.000 2.541 64 F HA 0.014 4.537 4.527 -0.006 0.000 0.378 64 F C 0.187 175.859 175.800 -0.214 0.000 1.068 64 F CA -0.547 57.322 58.000 -0.219 0.000 1.199 64 F CB -0.040 38.868 39.000 -0.153 0.000 1.091 64 F HN 0.474 nan 8.300 nan 0.000 0.555 65 N N 7.867 126.239 118.700 -0.546 0.000 2.651 65 N HA 0.285 5.021 4.740 -0.006 0.000 0.277 65 N C -2.182 173.066 175.510 -0.435 0.000 1.787 65 N CA -1.371 51.372 53.050 -0.511 0.000 0.818 65 N CB 0.493 38.667 38.487 -0.523 0.000 1.316 65 N HN 0.259 nan 8.380 nan 0.000 0.503 66 P HA -0.061 nan 4.420 nan 0.000 0.222 66 P C 0.979 178.178 177.300 -0.168 0.000 1.147 66 P CA 0.740 63.649 63.100 -0.319 0.000 0.790 66 P CB 0.551 32.055 31.700 -0.327 0.000 0.780 67 L N -1.156 119.956 121.223 -0.185 0.000 2.591 67 L HA 0.136 4.473 4.340 -0.006 0.000 0.228 67 L C 1.150 177.986 176.870 -0.057 0.000 1.133 67 L CA 0.190 54.982 54.840 -0.081 0.000 0.880 67 L CB -0.647 41.375 42.059 -0.060 0.000 1.033 67 L HN -0.055 nan 8.230 nan 0.000 0.450 68 S N 0.293 115.948 115.700 -0.075 0.000 3.698 68 S HA -0.172 4.295 4.470 -0.006 0.000 0.338 68 S C 0.678 175.281 174.600 0.004 0.000 1.089 68 S CA 0.457 58.634 58.200 -0.039 0.000 0.991 68 S CB -0.757 62.426 63.200 -0.029 0.000 0.909 68 S HN 0.476 nan 8.310 nan 0.000 0.485 69 R N 0.564 121.086 120.500 0.036 0.000 2.541 69 R HA 0.429 4.765 4.340 -0.006 0.000 0.263 69 R C 0.396 176.755 176.300 0.099 0.000 1.112 69 R CA -0.775 55.350 56.100 0.042 0.000 1.170 69 R CB 0.298 30.598 30.300 0.001 0.000 1.167 69 R HN 0.124 nan 8.270 nan 0.000 0.582 70 K N 1.192 121.584 120.400 -0.014 0.000 2.168 70 K HA 0.049 4.365 4.320 -0.006 0.000 0.258 70 K C -0.067 176.282 176.600 -0.417 0.000 1.010 70 K CA -0.181 56.059 56.287 -0.078 0.000 0.929 70 K CB 0.411 32.871 32.500 -0.065 0.000 0.998 70 K HN 0.501 nan 8.250 nan 0.000 0.479 71 H N -0.562 118.120 119.070 -0.647 0.000 2.848 71 H HA 0.306 4.858 4.556 -0.006 0.000 0.341 71 H C 0.207 175.316 175.328 -0.366 0.000 1.060 71 H CA 1.126 56.668 56.048 -0.843 0.000 1.444 71 H CB 0.481 29.999 29.762 -0.407 0.000 1.446 71 H HN 0.694 nan 8.280 nan 0.000 0.583 72 G N 1.949 110.195 108.800 -0.923 0.000 2.827 72 G HA2 0.503 4.460 3.960 -0.006 0.000 0.296 72 G HA3 0.503 4.460 3.960 -0.006 0.000 0.296 72 G C -0.370 174.225 174.900 -0.508 0.000 1.362 72 G CA -0.537 44.249 45.100 -0.525 0.000 0.809 72 G HN 0.886 nan 8.290 nan 0.000 0.522 73 G N -0.857 107.810 108.800 -0.220 0.000 2.528 73 G HA2 0.544 4.500 3.960 -0.006 0.000 0.289 73 G HA3 0.544 4.500 3.960 -0.006 0.000 0.289 73 G C -0.977 173.878 174.900 -0.075 0.000 1.192 73 G CA -0.898 44.139 45.100 -0.104 0.000 0.921 73 G HN 0.345 nan 8.290 nan 0.000 0.512 74 P HA -0.050 nan 4.420 nan 0.000 0.220 74 P C 1.137 178.439 177.300 0.002 0.000 1.148 74 P CA 1.115 64.222 63.100 0.011 0.000 0.803 74 P CB 0.309 32.043 31.700 0.056 0.000 0.782 75 K N -0.732 119.666 120.400 -0.003 0.000 2.366 75 K HA 0.017 4.333 4.320 -0.006 0.000 0.198 75 K C 0.376 176.966 176.600 -0.016 0.000 1.044 75 K CA 0.310 56.595 56.287 -0.003 0.000 0.973 75 K CB -0.153 32.346 32.500 -0.000 0.000 0.767 75 K HN 0.222 nan 8.250 nan 0.000 0.475 76 D N 0.802 121.180 120.400 -0.036 0.000 2.304 76 D HA -0.027 4.610 4.640 -0.006 0.000 0.247 76 D C 0.929 177.203 176.300 -0.044 0.000 1.089 76 D CA 0.023 53.995 54.000 -0.046 0.000 0.910 76 D CB 1.609 42.364 40.800 -0.075 0.000 1.199 76 D HN -0.035 nan 8.370 nan 0.000 0.426 77 E N 0.896 121.074 120.200 -0.035 0.000 2.072 77 E HA -0.191 4.156 4.350 -0.006 0.000 0.191 77 E C 0.174 176.747 176.600 -0.046 0.000 0.985 77 E CA 0.955 57.337 56.400 -0.030 0.000 0.801 77 E CB 0.132 29.820 29.700 -0.020 0.000 0.750 77 E HN 0.334 nan 8.360 nan 0.000 0.452 78 E N 0.934 121.098 120.200 -0.060 0.000 1.941 78 E HA 0.146 4.493 4.350 -0.006 0.000 0.275 78 E C -0.847 175.671 176.600 -0.137 0.000 1.113 78 E CA -0.219 56.133 56.400 -0.080 0.000 0.878 78 E CB -0.064 29.593 29.700 -0.072 0.000 1.070 78 E HN 0.256 nan 8.360 nan 0.000 0.399 79 R N 1.929 122.340 120.500 -0.147 0.000 2.716 79 R HA 0.433 4.770 4.340 -0.006 0.000 0.271 79 R C -0.816 175.395 176.300 -0.149 0.000 1.028 79 R CA -0.975 54.987 56.100 -0.231 0.000 0.883 79 R CB 0.653 30.846 30.300 -0.179 0.000 1.250 79 R HN 0.355 nan 8.270 nan 0.000 0.465 80 H N -0.160 118.837 119.070 -0.122 0.000 2.690 80 H HA 0.077 4.629 4.556 -0.006 0.000 0.365 80 H C 1.129 176.352 175.328 -0.175 0.000 1.142 80 H CA -0.636 55.329 56.048 -0.138 0.000 1.417 80 H CB 1.502 31.240 29.762 -0.040 0.000 1.446 80 H HN 0.268 nan 8.280 nan 0.000 0.599 81 V N 2.498 122.302 119.914 -0.183 0.000 2.324 81 V HA -0.241 3.875 4.120 -0.006 0.000 0.250 81 V C 2.304 178.384 176.094 -0.023 0.000 1.060 81 V CA 2.367 64.523 62.300 -0.241 0.000 1.042 81 V CB -0.728 30.725 31.823 -0.616 0.000 0.650 81 V HN 1.080 nan 8.190 nan 0.000 0.450 82 G N -0.733 108.096 108.800 0.048 0.000 2.848 82 G HA2 -0.071 3.886 3.960 -0.006 0.000 0.208 82 G HA3 -0.071 3.886 3.960 -0.006 0.000 0.208 82 G C 0.137 175.108 174.900 0.118 0.000 1.152 82 G CA -0.061 45.119 45.100 0.134 0.000 0.789 82 G HN 0.449 nan 8.290 nan 0.000 0.531 83 D N 0.718 121.184 120.400 0.111 0.000 2.402 83 D HA 0.227 4.863 4.640 -0.006 0.000 0.235 83 D C 1.024 177.409 176.300 0.143 0.000 1.226 83 D CA -0.031 54.051 54.000 0.137 0.000 0.918 83 D CB 1.235 42.010 40.800 -0.041 0.000 1.043 83 D HN 0.106 nan 8.370 nan 0.000 0.506 84 L N 1.448 122.798 121.223 0.210 0.000 2.700 84 L HA 0.254 4.591 4.340 -0.006 0.000 0.234 84 L C 1.544 178.555 176.870 0.236 0.000 1.156 84 L CA -0.267 54.700 54.840 0.211 0.000 0.946 84 L CB -0.206 41.995 42.059 0.237 0.000 1.216 84 L HN 0.552 nan 8.230 nan 0.000 0.493 85 G N 0.975 109.905 108.800 0.217 0.000 2.514 85 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.265 85 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.265 85 G C -0.209 174.791 174.900 0.166 0.000 1.150 85 G CA -0.348 44.856 45.100 0.172 0.000 0.959 85 G HN 0.299 nan 8.290 nan 0.000 0.556 86 N N -0.096 118.672 118.700 0.113 0.000 2.265 86 N HA 0.632 5.369 4.740 -0.006 0.000 0.300 86 N C -0.154 175.347 175.510 -0.014 0.000 1.148 86 N CA 0.259 53.352 53.050 0.072 0.000 0.772 86 N CB 2.419 40.936 38.487 0.051 0.000 1.434 86 N HN 1.291 nan 8.380 nan 0.000 0.481 87 V N -1.575 118.286 119.914 -0.088 0.000 2.881 87 V HA 0.736 4.852 4.120 -0.006 0.000 0.316 87 V C -0.048 176.021 176.094 -0.041 0.000 1.070 87 V CA -0.396 61.794 62.300 -0.183 0.000 0.976 87 V CB 1.682 33.222 31.823 -0.471 0.000 1.038 87 V HN 0.556 nan 8.190 nan 0.000 0.446 88 T N 3.137 117.665 114.554 -0.043 0.000 2.786 88 T HA 0.768 5.114 4.350 -0.006 0.000 0.283 88 T C 0.007 174.715 174.700 0.014 0.000 0.992 88 T CA 0.106 62.214 62.100 0.013 0.000 0.954 88 T CB 1.204 70.070 68.868 -0.004 0.000 0.934 88 T HN 1.334 nan 8.240 nan 0.000 0.440 89 A N 3.423 126.287 122.820 0.073 0.000 2.310 89 A HA 0.650 4.967 4.320 -0.006 0.000 0.299 89 A C 0.339 177.944 177.584 0.034 0.000 1.147 89 A CA -0.835 51.226 52.037 0.040 0.000 0.818 89 A CB 0.341 19.377 19.000 0.059 0.000 1.096 89 A HN 0.860 nan 8.150 nan 0.000 0.495 90 D N 1.145 121.552 120.400 0.011 0.000 2.478 90 D HA 0.144 4.781 4.640 -0.006 0.000 0.274 90 D C 0.845 177.153 176.300 0.014 0.000 1.234 90 D CA -0.462 53.544 54.000 0.010 0.000 1.069 90 D CB 0.399 41.199 40.800 0.000 0.000 1.113 90 D HN 0.298 nan 8.370 nan 0.000 0.571 91 K N -0.804 119.601 120.400 0.010 0.000 2.209 91 K HA -0.107 4.209 4.320 -0.006 0.000 0.204 91 K C 0.807 177.412 176.600 0.008 0.000 1.048 91 K CA 1.331 57.625 56.287 0.011 0.000 0.940 91 K CB -0.317 32.187 32.500 0.007 0.000 0.729 91 K HN 0.322 nan 8.250 nan 0.000 0.451 92 D N -0.847 119.555 120.400 0.003 0.000 2.349 92 D HA 0.084 4.720 4.640 -0.006 0.000 0.224 92 D C 0.696 176.993 176.300 -0.004 0.000 1.029 92 D CA 1.020 55.020 54.000 -0.001 0.000 0.879 92 D CB 0.334 41.132 40.800 -0.004 0.000 0.906 92 D HN 0.430 nan 8.370 nan 0.000 0.528 93 G N 0.253 109.052 108.800 -0.002 0.000 2.132 93 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.234 93 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.234 93 G C 0.176 175.056 174.900 -0.033 0.000 0.989 93 G CA 0.109 45.203 45.100 -0.011 0.000 0.676 93 G HN 0.261 nan 8.290 nan 0.000 0.522 94 V N 0.630 120.527 119.914 -0.027 0.000 2.398 94 V HA 0.797 4.914 4.120 -0.006 0.000 0.286 94 V C 0.583 176.652 176.094 -0.043 0.000 1.026 94 V CA -0.248 62.029 62.300 -0.039 0.000 0.868 94 V CB 1.637 33.444 31.823 -0.027 0.000 0.982 94 V HN 1.138 nan 8.190 nan 0.000 0.443 95 A N 3.116 125.895 122.820 -0.068 0.000 2.260 95 A HA 0.589 4.905 4.320 -0.006 0.000 0.314 95 A C -0.371 177.164 177.584 -0.082 0.000 1.257 95 A CA -0.460 51.528 52.037 -0.081 0.000 0.871 95 A CB 0.597 19.521 19.000 -0.128 0.000 1.166 95 A HN 0.842 nan 8.150 nan 0.000 0.522 96 D N 2.833 123.197 120.400 -0.060 0.000 2.365 96 D HA 0.360 4.996 4.640 -0.006 0.000 0.237 96 D C -0.418 175.844 176.300 -0.062 0.000 1.190 96 D CA 0.168 54.143 54.000 -0.041 0.000 0.867 96 D CB 0.737 41.526 40.800 -0.018 0.000 1.050 96 D HN 0.167 nan 8.370 nan 0.000 0.491 97 V N 3.362 123.229 119.914 -0.078 0.000 2.461 97 V HA 0.458 4.574 4.120 -0.006 0.000 0.275 97 V C 0.281 176.380 176.094 0.008 0.000 1.047 97 V CA -0.390 61.840 62.300 -0.116 0.000 0.955 97 V CB 1.218 32.908 31.823 -0.222 0.000 0.988 97 V HN 0.620 nan 8.190 nan 0.000 0.471 98 S N 6.156 121.861 115.700 0.009 0.000 2.609 98 S HA 0.653 5.119 4.470 -0.006 0.000 0.250 98 S C -1.130 173.501 174.600 0.052 0.000 1.112 98 S CA -0.445 57.796 58.200 0.068 0.000 1.102 98 S CB 0.263 63.483 63.200 0.033 0.000 1.124 98 S HN 0.545 nan 8.310 nan 0.000 0.460 99 I N 3.280 123.905 120.570 0.092 0.000 2.608 99 I HA 0.515 4.681 4.170 -0.006 0.000 0.295 99 I C -0.424 175.760 176.117 0.111 0.000 1.049 99 I CA -0.626 60.733 61.300 0.098 0.000 1.063 99 I CB 2.266 40.350 38.000 0.140 0.000 1.248 99 I HN 0.509 nan 8.210 nan 0.000 0.424 100 E N 3.795 124.049 120.200 0.090 0.000 2.187 100 E HA 0.431 4.777 4.350 -0.006 0.000 0.268 100 E C -1.620 175.040 176.600 0.099 0.000 0.896 100 E CA -0.663 55.793 56.400 0.093 0.000 0.766 100 E CB 2.751 32.487 29.700 0.060 0.000 1.142 100 E HN 0.449 nan 8.360 nan 0.000 0.408 101 D N 0.364 120.835 120.400 0.118 0.000 2.879 101 D HA 0.120 4.756 4.640 -0.006 0.000 0.236 101 D C 0.189 176.555 176.300 0.110 0.000 1.171 101 D CA -0.401 53.667 54.000 0.114 0.000 0.868 101 D CB 1.447 42.330 40.800 0.138 0.000 1.598 101 D HN 0.274 nan 8.370 nan 0.000 0.497 102 S N 1.366 117.121 115.700 0.091 0.000 2.540 102 S HA 0.089 4.555 4.470 -0.006 0.000 0.218 102 S C 1.121 175.782 174.600 0.101 0.000 0.977 102 S CA 0.011 58.262 58.200 0.086 0.000 0.918 102 S CB 0.333 63.571 63.200 0.063 0.000 0.806 102 S HN 0.288 nan 8.310 nan 0.000 0.496 103 V N 2.341 122.320 119.914 0.108 0.000 2.672 103 V HA 0.308 4.424 4.120 -0.006 0.000 0.242 103 V C 1.359 177.555 176.094 0.169 0.000 1.059 103 V CA 0.459 62.836 62.300 0.129 0.000 1.081 103 V CB -0.445 31.417 31.823 0.067 0.000 0.752 103 V HN 0.693 nan 8.190 nan 0.000 0.472 104 I N -0.982 119.677 120.570 0.148 0.000 3.060 104 I HA 0.449 4.615 4.170 -0.006 0.000 0.285 104 I C 0.144 176.367 176.117 0.176 0.000 1.190 104 I CA 0.601 62.007 61.300 0.177 0.000 1.363 104 I CB 0.708 38.809 38.000 0.170 0.000 1.396 104 I HN 0.125 nan 8.210 nan 0.000 0.607 105 S N 2.663 118.462 115.700 0.165 0.000 2.607 105 S HA 0.555 5.021 4.470 -0.006 0.000 0.273 105 S C -0.007 174.631 174.600 0.063 0.000 1.148 105 S CA -0.900 57.371 58.200 0.119 0.000 0.833 105 S CB 1.660 64.932 63.200 0.120 0.000 1.130 105 S HN 0.705 nan 8.310 nan 0.000 0.470 106 L N 1.702 122.951 121.223 0.044 0.000 2.667 106 L HA 0.401 4.737 4.340 -0.006 0.000 0.232 106 L C 0.108 176.979 176.870 0.002 0.000 1.138 106 L CA 0.127 54.965 54.840 -0.002 0.000 0.921 106 L CB 0.498 42.564 42.059 0.011 0.000 1.180 106 L HN 0.356 nan 8.230 nan 0.000 0.487 107 S N -1.358 114.356 115.700 0.023 0.000 2.588 107 S HA 0.688 5.154 4.470 -0.006 0.000 0.275 107 S C 0.521 175.138 174.600 0.028 0.000 1.130 107 S CA -0.081 58.130 58.200 0.019 0.000 0.855 107 S CB 2.115 65.326 63.200 0.018 0.000 1.116 107 S HN 0.393 nan 8.310 nan 0.000 0.472 108 G N 2.494 111.306 108.800 0.019 0.000 2.698 108 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.337 108 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.337 108 G C -0.754 174.162 174.900 0.027 0.000 1.286 108 G CA 0.812 45.921 45.100 0.015 0.000 1.000 108 G HN 0.746 nan 8.290 nan 0.000 0.547 109 D N 1.515 121.898 120.400 -0.028 0.000 2.493 109 D HA 0.371 5.008 4.640 -0.006 0.000 0.240 109 D C 1.053 177.364 176.300 0.017 0.000 1.142 109 D CA 1.110 55.042 54.000 -0.113 0.000 0.872 109 D CB -0.307 40.312 40.800 -0.301 0.000 1.173 109 D HN 0.779 nan 8.370 nan 0.000 0.467 110 H N -2.018 117.132 119.070 0.133 0.000 3.080 110 H HA -0.198 4.354 4.556 -0.006 0.000 0.254 110 H C 0.354 175.829 175.328 0.246 0.000 1.179 110 H CA 0.118 56.300 56.048 0.223 0.000 1.144 110 H CB -1.917 27.918 29.762 0.122 0.000 1.261 110 H HN 0.649 nan 8.280 nan 0.000 0.333 111 C N 0.773 120.221 119.300 0.246 0.000 2.653 111 C HA 0.346 4.802 4.460 -0.006 0.000 0.421 111 C C 2.155 177.111 174.990 -0.056 0.000 1.334 111 C CA 0.056 59.122 59.018 0.080 0.000 1.885 111 C CB -0.730 27.020 27.740 0.017 0.000 2.645 111 C HN 0.576 nan 8.230 nan 0.000 0.601 112 I N 1.220 121.714 120.570 -0.128 0.000 3.956 112 I HA 0.325 4.491 4.170 -0.006 0.000 0.333 112 I C 0.347 176.279 176.117 -0.309 0.000 1.302 112 I CA -0.256 60.871 61.300 -0.287 0.000 1.122 112 I CB -0.472 37.390 38.000 -0.231 0.000 1.013 112 I HN 0.474 nan 8.210 nan 0.000 0.405 113 I N 3.677 124.106 120.570 -0.234 0.000 2.775 113 I HA 0.090 4.256 4.170 -0.006 0.000 0.290 113 I C 1.605 177.614 176.117 -0.181 0.000 1.203 113 I CA 1.360 62.538 61.300 -0.202 0.000 1.433 113 I CB -0.351 37.570 38.000 -0.132 0.000 1.354 113 I HN 0.611 nan 8.210 nan 0.000 0.579 114 G N 6.001 114.707 108.800 -0.158 0.000 2.179 114 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.260 114 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.260 114 G C 0.632 175.453 174.900 -0.131 0.000 0.977 114 G CA -0.035 44.994 45.100 -0.118 0.000 0.641 114 G HN 0.605 nan 8.290 nan 0.000 0.533 115 R N -0.524 119.858 120.500 -0.196 0.000 2.602 115 R HA 0.684 5.020 4.340 -0.006 0.000 0.237 115 R C -0.404 175.817 176.300 -0.131 0.000 1.219 115 R CA -0.259 55.721 56.100 -0.201 0.000 1.121 115 R CB 0.600 30.677 30.300 -0.372 0.000 1.408 115 R HN 0.120 nan 8.270 nan 0.000 0.559 116 T N 1.521 116.025 114.554 -0.083 0.000 2.797 116 T HA 0.305 4.652 4.350 -0.006 0.000 0.279 116 T C -0.890 173.786 174.700 -0.040 0.000 0.991 116 T CA -0.603 61.466 62.100 -0.050 0.000 0.979 116 T CB 1.158 70.009 68.868 -0.029 0.000 0.943 116 T HN 0.146 nan 8.240 nan 0.000 0.444 117 L N 5.012 126.200 121.223 -0.058 0.000 2.312 117 L HA 0.704 5.040 4.340 -0.006 0.000 0.281 117 L C -0.965 175.834 176.870 -0.118 0.000 1.070 117 L CA -0.113 54.672 54.840 -0.092 0.000 0.805 117 L CB 0.901 42.923 42.059 -0.060 0.000 1.174 117 L HN 0.428 nan 8.230 nan 0.000 0.434 118 V N 5.421 125.247 119.914 -0.147 0.000 2.709 118 V HA 0.514 4.631 4.120 -0.006 0.000 0.308 118 V C -0.698 175.340 176.094 -0.094 0.000 1.062 118 V CA -0.800 61.385 62.300 -0.192 0.000 0.901 118 V CB 1.944 33.523 31.823 -0.406 0.000 1.003 118 V HN 0.558 nan 8.190 nan 0.000 0.425 119 V N 4.452 124.335 119.914 -0.052 0.000 2.513 119 V HA 0.605 4.722 4.120 -0.006 0.000 0.299 119 V C -0.520 175.543 176.094 -0.052 0.000 1.035 119 V CA -0.204 62.154 62.300 0.098 0.000 0.889 119 V CB 1.532 33.446 31.823 0.152 0.000 0.988 119 V HN 0.919 nan 8.190 nan 0.000 0.440 120 H N 3.468 122.630 119.070 0.153 0.000 2.595 120 H HA 0.322 4.875 4.556 -0.004 0.000 0.346 120 H C 0.617 176.101 175.328 0.260 0.000 1.181 120 H CA -0.064 56.089 56.048 0.175 0.000 1.242 120 H CB 2.110 31.990 29.762 0.197 0.000 1.652 120 H HN 0.840 nan 8.280 nan 0.000 0.548 121 E N 1.411 121.812 120.200 0.335 0.000 2.058 121 E HA -0.113 4.234 4.350 -0.006 0.000 0.194 121 E C -0.309 176.418 176.600 0.213 0.000 0.997 121 E CA 1.245 57.808 56.400 0.271 0.000 0.801 121 E CB 0.343 30.148 29.700 0.175 0.000 0.746 121 E HN 0.424 nan 8.360 nan 0.000 0.450 122 K N -0.451 120.038 120.400 0.148 0.000 2.258 122 K HA 0.543 4.860 4.320 -0.006 0.000 0.236 122 K C -0.681 175.917 176.600 -0.004 0.000 1.008 122 K CA -0.561 55.734 56.287 0.014 0.000 0.869 122 K CB 1.665 34.184 32.500 0.032 0.000 1.171 122 K HN 0.072 nan 8.250 nan 0.000 0.447 123 A N 1.082 123.866 122.820 -0.059 0.000 2.445 123 A HA 0.017 4.334 4.320 -0.006 0.000 0.242 123 A C -0.285 177.324 177.584 0.043 0.000 1.075 123 A CA 0.004 52.031 52.037 -0.018 0.000 0.777 123 A CB 0.099 19.079 19.000 -0.034 0.000 1.013 123 A HN 0.687 nan 8.150 nan 0.000 0.493 124 D N 0.848 121.303 120.400 0.093 0.000 2.312 124 D HA 0.159 4.795 4.640 -0.006 0.000 0.252 124 D C 0.245 176.622 176.300 0.129 0.000 1.150 124 D CA -0.217 53.877 54.000 0.157 0.000 0.870 124 D CB 1.039 42.017 40.800 0.298 0.000 1.153 124 D HN 0.515 nan 8.370 nan 0.000 0.457 125 D N 3.858 124.324 120.400 0.110 0.000 2.336 125 D HA -0.059 4.577 4.640 -0.006 0.000 0.229 125 D C 1.168 177.528 176.300 0.100 0.000 1.061 125 D CA -0.091 53.958 54.000 0.081 0.000 0.875 125 D CB -0.557 40.272 40.800 0.049 0.000 0.904 125 D HN 0.564 nan 8.370 nan 0.000 0.525 126 L N -1.446 119.878 121.223 0.168 0.000 4.232 126 L HA -0.231 4.105 4.340 -0.006 0.000 0.415 126 L C 1.329 178.226 176.870 0.044 0.000 1.168 126 L CA 0.196 55.087 54.840 0.085 0.000 0.966 126 L CB -2.205 39.871 42.059 0.029 0.000 2.052 126 L HN 0.417 nan 8.230 nan 0.000 0.887 127 G N -0.998 107.896 108.800 0.156 0.000 2.159 127 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.256 127 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.256 127 G C 0.683 175.603 174.900 0.033 0.000 0.977 127 G CA 0.540 45.695 45.100 0.091 0.000 0.652 127 G HN 0.363 nan 8.290 nan 0.000 0.531 128 K N 0.306 120.726 120.400 0.032 0.000 2.399 128 K HA 0.266 4.583 4.320 -0.006 0.000 0.204 128 K C 2.016 178.624 176.600 0.015 0.000 1.023 128 K CA 0.557 56.854 56.287 0.015 0.000 1.127 128 K CB 0.777 33.284 32.500 0.012 0.000 0.856 128 K HN 0.363 nan 8.250 nan 0.000 0.514 129 G N 0.520 109.332 108.800 0.019 0.000 2.985 129 G HA2 0.069 4.025 3.960 -0.006 0.000 0.209 129 G HA3 0.069 4.025 3.960 -0.006 0.000 0.209 129 G C 1.000 175.903 174.900 0.006 0.000 1.165 129 G CA 0.366 45.473 45.100 0.012 0.000 0.776 129 G HN 0.330 nan 8.290 nan 0.000 0.541 130 G N 0.076 108.878 108.800 0.004 0.000 2.168 130 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.257 130 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.257 130 G C 0.135 175.034 174.900 -0.001 0.000 0.997 130 G CA 0.689 45.789 45.100 0.001 0.000 0.708 130 G HN 1.022 nan 8.290 nan 0.000 0.520 131 N N -1.341 117.358 118.700 -0.002 0.000 2.469 131 N HA 0.566 5.302 4.740 -0.006 0.000 0.286 131 N C 0.762 176.266 175.510 -0.009 0.000 1.275 131 N CA -0.402 52.645 53.050 -0.005 0.000 0.790 131 N CB 0.811 39.294 38.487 -0.006 0.000 1.446 131 N HN 0.193 nan 8.380 nan 0.000 0.501 132 E N -0.667 119.527 120.200 -0.011 0.000 2.150 132 E HA -0.172 4.174 4.350 -0.006 0.000 0.193 132 E C 0.985 177.571 176.600 -0.023 0.000 0.985 132 E CA 1.209 57.601 56.400 -0.014 0.000 0.814 132 E CB -0.131 29.561 29.700 -0.013 0.000 0.752 132 E HN 0.640 nan 8.360 nan 0.000 0.466 133 E N 0.505 120.687 120.200 -0.030 0.000 2.268 133 E HA -0.082 4.264 4.350 -0.006 0.000 0.195 133 E C 1.828 178.388 176.600 -0.068 0.000 0.995 133 E CA 0.873 57.241 56.400 -0.053 0.000 0.836 133 E CB -0.427 29.241 29.700 -0.053 0.000 0.763 133 E HN 0.305 nan 8.360 nan 0.000 0.491 134 S N -0.661 115.018 115.700 -0.035 0.000 2.374 134 S HA -0.163 4.303 4.470 -0.006 0.000 0.227 134 S C 1.704 176.311 174.600 0.012 0.000 1.037 134 S CA 1.906 60.098 58.200 -0.014 0.000 1.024 134 S CB -0.408 62.799 63.200 0.011 0.000 0.861 134 S HN 0.488 nan 8.310 nan 0.000 0.456 135 T N -1.655 112.903 114.554 0.007 0.000 3.278 135 T HA 0.387 4.733 4.350 -0.006 0.000 0.251 135 T C 0.926 175.639 174.700 0.022 0.000 1.039 135 T CA -0.224 61.894 62.100 0.031 0.000 0.935 135 T CB 0.164 69.034 68.868 0.002 0.000 1.034 135 T HN 0.381 nan 8.240 nan 0.000 0.575 136 K N 0.856 121.224 120.400 -0.054 0.000 2.418 136 K HA 0.128 4.444 4.320 -0.006 0.000 0.208 136 K C 2.035 178.407 176.600 -0.381 0.000 1.261 136 K CA 0.845 57.070 56.287 -0.103 0.000 0.874 136 K CB 0.454 32.885 32.500 -0.114 0.000 1.451 136 K HN 0.354 nan 8.250 nan 0.000 0.466 137 T N -2.910 111.347 114.554 -0.495 0.000 3.004 137 T HA 0.219 4.565 4.350 -0.006 0.000 0.266 137 T C 1.298 175.593 174.700 -0.675 0.000 0.986 137 T CA 0.463 62.176 62.100 -0.646 0.000 0.902 137 T CB 0.982 69.664 68.868 -0.311 0.000 1.118 137 T HN 0.338 nan 8.240 nan 0.000 0.522 138 G N 2.546 110.988 108.800 -0.597 0.000 2.168 138 G HA2 -0.381 3.575 3.960 -0.006 0.000 0.257 138 G HA3 -0.381 3.575 3.960 -0.006 0.000 0.257 138 G C 0.351 175.206 174.900 -0.074 0.000 0.997 138 G CA 0.280 45.267 45.100 -0.187 0.000 0.708 138 G HN 0.789 nan 8.290 nan 0.000 0.520 139 N N -2.295 116.344 118.700 -0.100 0.000 2.725 139 N HA -0.210 4.526 4.740 -0.006 0.000 0.249 139 N C 1.420 176.918 175.510 -0.020 0.000 1.103 139 N CA 1.319 54.344 53.050 -0.043 0.000 0.707 139 N CB -1.079 37.398 38.487 -0.016 0.000 1.043 139 N HN 1.390 nan 8.380 nan 0.000 0.553 140 A N -0.072 122.715 122.820 -0.054 0.000 2.206 140 A HA 0.483 4.800 4.320 -0.006 0.000 0.211 140 A C 1.713 179.338 177.584 0.068 0.000 1.158 140 A CA 1.289 53.304 52.037 -0.038 0.000 0.761 140 A CB -0.366 18.505 19.000 -0.214 0.000 0.801 140 A HN 1.067 nan 8.150 nan 0.000 0.473 141 G N -0.327 108.524 108.800 0.086 0.000 2.598 141 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.244 141 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.244 141 G C 0.410 175.488 174.900 0.298 0.000 1.302 141 G CA 0.369 45.563 45.100 0.156 0.000 0.903 141 G HN 1.778 nan 8.290 nan 0.000 0.575 142 S N -0.326 115.503 115.700 0.216 0.000 2.589 142 S HA 0.509 4.976 4.470 -0.006 0.000 0.265 142 S C 0.510 175.206 174.600 0.160 0.000 1.342 142 S CA 0.502 58.806 58.200 0.174 0.000 1.005 142 S CB 0.836 64.096 63.200 0.099 0.000 0.909 142 S HN 0.816 nan 8.310 nan 0.000 0.555 143 R N 1.620 122.131 120.500 0.018 0.000 2.204 143 R HA 0.338 4.675 4.340 -0.006 0.000 0.341 143 R C 0.496 176.732 176.300 -0.106 0.000 1.035 143 R CA -0.279 55.715 56.100 -0.176 0.000 0.887 143 R CB 0.315 30.492 30.300 -0.206 0.000 1.114 143 R HN 0.644 nan 8.270 nan 0.000 0.473 144 L N 1.389 122.558 121.223 -0.091 0.000 2.179 144 L HA 0.172 4.508 4.340 -0.006 0.000 0.208 144 L C 0.859 177.691 176.870 -0.064 0.000 1.096 144 L CA 0.625 55.437 54.840 -0.048 0.000 0.779 144 L CB 0.026 42.068 42.059 -0.028 0.000 0.922 144 L HN 0.599 nan 8.230 nan 0.000 0.443 145 A N -1.133 121.635 122.820 -0.088 0.000 2.612 145 A HA 0.627 4.944 4.320 -0.006 0.000 0.293 145 A C -1.159 176.372 177.584 -0.088 0.000 1.075 145 A CA -0.528 51.467 52.037 -0.071 0.000 0.680 145 A CB 1.243 20.214 19.000 -0.049 0.000 1.279 145 A HN 0.227 nan 8.150 nan 0.000 0.411 146 c N -0.985 117.572 118.600 -0.072 0.000 3.320 146 c HA 1.064 5.631 4.570 -0.006 0.000 0.335 146 c C 0.090 174.151 174.090 -0.048 0.000 1.430 146 c CA -0.051 56.230 56.329 -0.079 0.000 1.271 146 c CB 1.203 43.640 42.510 -0.121 0.000 1.609 146 c HN 2.555 nan 8.230 nan 0.000 0.457 147 G N -0.260 108.514 108.800 -0.043 0.000 2.601 147 G HA2 0.614 4.570 3.960 -0.006 0.000 0.291 147 G HA3 0.614 4.570 3.960 -0.006 0.000 0.291 147 G C -1.737 173.144 174.900 -0.033 0.000 1.456 147 G CA -0.427 44.656 45.100 -0.029 0.000 0.804 147 G HN 1.311 nan 8.290 nan 0.000 0.499 148 V N 0.998 120.892 119.914 -0.032 0.000 2.546 148 V HA 0.344 4.460 4.120 -0.006 0.000 0.284 148 V C 0.520 176.580 176.094 -0.057 0.000 1.050 148 V CA -0.388 61.883 62.300 -0.047 0.000 0.981 148 V CB 1.369 33.168 31.823 -0.039 0.000 0.990 148 V HN 0.542 nan 8.190 nan 0.000 0.474 149 I N 4.105 124.614 120.570 -0.103 0.000 2.379 149 I HA 0.439 4.605 4.170 -0.006 0.000 0.290 149 I C 0.940 176.974 176.117 -0.139 0.000 1.063 149 I CA 0.514 61.720 61.300 -0.157 0.000 1.351 149 I CB 0.690 38.492 38.000 -0.330 0.000 1.410 149 I HN 0.744 nan 8.210 nan 0.000 0.505 150 G N 6.507 115.251 108.800 -0.093 0.000 2.454 150 G HA2 0.661 4.617 3.960 -0.006 0.000 0.329 150 G HA3 0.661 4.617 3.960 -0.006 0.000 0.329 150 G C -0.421 174.442 174.900 -0.061 0.000 1.177 150 G CA -0.821 44.238 45.100 -0.068 0.000 0.951 150 G HN 0.478 nan 8.290 nan 0.000 0.485 151 I N 1.244 121.785 120.570 -0.048 0.000 2.618 151 I HA 0.292 4.458 4.170 -0.006 0.000 0.284 151 I C 0.956 177.067 176.117 -0.010 0.000 1.146 151 I CA 0.182 61.464 61.300 -0.029 0.000 1.425 151 I CB 0.961 38.947 38.000 -0.024 0.000 1.383 151 I HN 0.490 nan 8.210 nan 0.000 0.562 152 A N 6.409 129.232 122.820 0.006 0.000 2.322 152 A HA 0.567 4.883 4.320 -0.006 0.000 0.327 152 A C -0.271 177.328 177.584 0.025 0.000 1.134 152 A CA -0.732 51.315 52.037 0.017 0.000 0.831 152 A CB 1.074 20.090 19.000 0.027 0.000 1.288 152 A HN 0.758 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.816 119.800 0.026 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481