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 1gby_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWM AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.567 176.600 -0.056 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 1 K CB 0.000 32.350 32.500 -0.250 0.000 1.064 2 V N 2.429 122.306 119.914 -0.062 0.000 2.326 2 V HA 0.404 4.527 4.120 0.005 0.000 0.281 2 V C -0.612 175.498 176.094 0.026 0.000 1.015 2 V CA -0.603 61.723 62.300 0.043 0.000 0.823 2 V CB 0.206 32.056 31.823 0.046 0.000 1.009 2 V HN 0.596 nan 8.190 nan 0.000 0.436 3 F N 2.302 122.264 119.950 0.021 0.000 2.450 3 F HA 0.265 4.795 4.527 0.004 0.000 0.339 3 F C 1.211 176.979 175.800 -0.053 0.000 1.146 3 F CA 0.167 58.142 58.000 -0.042 0.000 1.267 3 F CB 0.667 39.600 39.000 -0.112 0.000 1.178 3 F HN 0.462 nan 8.300 nan 0.000 0.585 4 E N 1.772 122.045 120.200 0.121 0.000 2.277 4 E HA 0.183 4.536 4.350 0.005 0.000 0.274 4 E C 0.901 177.439 176.600 -0.104 0.000 1.022 4 E CA -0.631 55.788 56.400 0.033 0.000 0.853 4 E CB 1.405 31.118 29.700 0.021 0.000 1.086 4 E HN 0.555 nan 8.360 nan 0.000 0.397 5 R N 1.610 122.004 120.500 -0.175 0.000 2.179 5 R HA -0.268 4.075 4.340 0.005 0.000 0.238 5 R C 1.820 177.998 176.300 -0.204 0.000 1.119 5 R CA 2.613 58.526 56.100 -0.312 0.000 0.915 5 R CB -0.608 29.653 30.300 -0.065 0.000 0.870 5 R HN 0.685 nan 8.270 nan 0.000 0.432 6 c N 0.496 119.047 118.600 -0.082 0.000 2.422 6 c HA -0.050 4.523 4.570 0.005 0.000 0.279 6 c C 2.583 176.651 174.090 -0.036 0.000 1.305 6 c CA 0.908 57.210 56.329 -0.046 0.000 1.757 6 c CB -0.972 41.529 42.510 -0.016 0.000 1.962 6 c HN 0.681 nan 8.230 nan 0.000 0.499 7 E N 0.619 120.814 120.200 -0.009 0.000 2.077 7 E HA -0.232 4.121 4.350 0.005 0.000 0.193 7 E C 2.069 178.698 176.600 0.049 0.000 0.989 7 E CA 1.143 57.582 56.400 0.064 0.000 0.800 7 E CB -0.192 29.591 29.700 0.138 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 1.011 122.185 121.223 -0.081 0.000 2.056 8 L HA -0.039 4.304 4.340 0.005 0.000 0.207 8 L C 2.319 179.019 176.870 -0.283 0.000 1.078 8 L CA 2.189 56.775 54.840 -0.424 0.000 0.749 8 L CB -0.846 40.810 42.059 -0.671 0.000 0.901 8 L HN 0.175 nan 8.230 nan 0.000 0.433 9 A N -0.216 122.497 122.820 -0.179 0.000 1.908 9 A HA -0.248 4.075 4.320 0.005 0.000 0.218 9 A C 2.436 179.982 177.584 -0.063 0.000 1.181 9 A CA 2.029 54.013 52.037 -0.088 0.000 0.627 9 A CB -0.576 18.403 19.000 -0.035 0.000 0.818 9 A HN 0.538 nan 8.150 nan 0.000 0.445 10 R N -1.205 119.265 120.500 -0.050 0.000 2.092 10 R HA -0.063 4.280 4.340 0.005 0.000 0.231 10 R C 2.271 178.548 176.300 -0.039 0.000 1.119 10 R CA 1.671 57.755 56.100 -0.027 0.000 0.970 10 R CB -0.714 29.582 30.300 -0.007 0.000 0.864 10 R HN 0.534 nan 8.270 nan 0.000 0.440 11 T N 1.816 116.335 114.554 -0.057 0.000 2.746 11 T HA -0.089 4.264 4.350 0.005 0.000 0.267 11 T C 1.904 176.539 174.700 -0.109 0.000 1.039 11 T CA 1.032 63.094 62.100 -0.063 0.000 1.142 11 T CB -0.131 68.692 68.868 -0.074 0.000 0.866 11 T HN 0.125 nan 8.240 nan 0.000 0.444 12 L N 0.605 121.737 121.223 -0.153 0.000 2.046 12 L HA -0.081 4.262 4.340 0.005 0.000 0.208 12 L C 2.706 179.504 176.870 -0.120 0.000 1.077 12 L CA 1.360 56.100 54.840 -0.166 0.000 0.747 12 L CB -0.461 41.498 42.059 -0.167 0.000 0.896 12 L HN 0.222 nan 8.230 nan 0.000 0.432 13 K N 0.401 120.761 120.400 -0.067 0.000 2.057 13 K HA -0.215 4.108 4.320 0.005 0.000 0.207 13 K C 2.290 178.870 176.600 -0.033 0.000 1.049 13 K CA 1.297 57.566 56.287 -0.030 0.000 0.931 13 K CB 0.043 32.540 32.500 -0.005 0.000 0.714 13 K HN 0.025 nan 8.250 nan 0.000 0.440 14 R N 0.317 120.794 120.500 -0.038 0.000 2.120 14 R HA 0.026 4.369 4.340 0.005 0.000 0.234 14 R C 1.737 178.011 176.300 -0.043 0.000 1.123 14 R CA 0.992 57.075 56.100 -0.029 0.000 0.975 14 R CB -0.013 30.274 30.300 -0.022 0.000 0.866 14 R HN 0.218 nan 8.270 nan 0.000 0.446 15 L N -0.661 120.518 121.223 -0.074 0.000 2.627 15 L HA 0.203 4.546 4.340 0.005 0.000 0.233 15 L C 0.834 177.633 176.870 -0.118 0.000 1.144 15 L CA 0.428 55.209 54.840 -0.098 0.000 0.892 15 L CB 0.256 42.238 42.059 -0.130 0.000 1.039 15 L HN 0.507 nan 8.230 nan 0.000 0.442 16 G N -0.739 108.013 108.800 -0.080 0.000 2.137 16 G HA2 -0.276 3.687 3.960 0.005 0.000 0.237 16 G HA3 -0.276 3.687 3.960 0.005 0.000 0.237 16 G C 0.800 175.670 174.900 -0.050 0.000 1.002 16 G CA 0.200 45.273 45.100 -0.044 0.000 0.702 16 G HN 0.117 nan 8.290 nan 0.000 0.515 17 M N 0.229 119.757 119.600 -0.120 0.000 2.334 17 M HA 0.121 4.604 4.480 0.005 0.000 0.266 17 M C 0.979 177.371 176.300 0.154 0.000 1.082 17 M CA 0.379 55.585 55.300 -0.157 0.000 1.141 17 M CB -0.680 31.606 32.600 -0.523 0.000 1.380 17 M HN 0.270 nan 8.290 nan 0.000 0.440 18 D N 1.257 121.734 120.400 0.129 0.000 2.368 18 D HA 0.218 4.861 4.640 0.005 0.000 0.268 18 D C 1.150 177.555 176.300 0.174 0.000 1.298 18 D CA 1.320 55.423 54.000 0.170 0.000 0.938 18 D CB 0.119 40.979 40.800 0.101 0.000 1.101 18 D HN 0.596 nan 8.370 nan 0.000 0.509 19 G N 3.726 112.644 108.800 0.197 0.000 2.143 19 G HA2 -0.340 3.623 3.960 0.005 0.000 0.249 19 G HA3 -0.340 3.623 3.960 0.005 0.000 0.249 19 G C 0.284 175.266 174.900 0.136 0.000 0.981 19 G CA 0.232 45.407 45.100 0.126 0.000 0.665 19 G HN 0.611 nan 8.290 nan 0.000 0.528 20 Y N 2.320 122.715 120.300 0.158 0.000 2.650 20 Y HA 0.356 4.909 4.550 0.005 0.000 0.331 20 Y C 1.493 177.460 175.900 0.112 0.000 1.165 20 Y CA 0.299 58.482 58.100 0.138 0.000 1.473 20 Y CB 0.357 38.922 38.460 0.174 0.000 1.224 20 Y HN 0.342 nan 8.280 nan 0.000 0.533 21 R N 3.974 124.178 120.500 -0.493 0.000 3.516 21 R HA -0.208 4.135 4.340 0.005 0.000 0.271 21 R C 0.990 177.201 176.300 -0.148 0.000 1.098 21 R CA 0.955 56.864 56.100 -0.319 0.000 0.732 21 R CB -2.291 27.839 30.300 -0.284 0.000 1.152 21 R HN 1.434 nan 8.270 nan 0.000 0.455 22 G N -0.443 108.299 108.800 -0.098 0.000 2.153 22 G HA2 -0.326 3.637 3.960 0.005 0.000 0.252 22 G HA3 -0.326 3.637 3.960 0.005 0.000 0.252 22 G C 0.249 175.103 174.900 -0.076 0.000 0.994 22 G CA 0.401 45.462 45.100 -0.066 0.000 0.698 22 G HN 0.439 nan 8.290 nan 0.000 0.521 23 I N 2.246 122.772 120.570 -0.074 0.000 2.312 23 I HA 0.383 4.556 4.170 0.005 0.000 0.290 23 I C 1.166 177.240 176.117 -0.072 0.000 1.008 23 I CA -0.301 60.872 61.300 -0.211 0.000 1.226 23 I CB 1.495 39.165 38.000 -0.550 0.000 1.371 23 I HN 0.318 nan 8.210 nan 0.000 0.468 24 S N 5.471 121.130 115.700 -0.068 0.000 2.593 24 S HA 0.139 4.612 4.470 0.005 0.000 0.269 24 S C 0.951 175.619 174.600 0.113 0.000 1.334 24 S CA -0.646 57.580 58.200 0.045 0.000 1.015 24 S CB 1.258 64.487 63.200 0.048 0.000 0.912 24 S HN 0.581 nan 8.310 nan 0.000 0.541 25 L N 2.051 123.389 121.223 0.192 0.000 2.042 25 L HA 0.011 4.354 4.340 0.005 0.000 0.210 25 L C 2.708 179.700 176.870 0.203 0.000 1.076 25 L CA 2.348 57.339 54.840 0.253 0.000 0.749 25 L CB -1.512 40.641 42.059 0.157 0.000 0.893 25 L HN 0.980 nan 8.230 nan 0.000 0.432 26 A N -1.004 121.905 122.820 0.149 0.000 2.019 26 A HA -0.199 4.124 4.320 0.005 0.000 0.219 26 A C 2.115 179.751 177.584 0.087 0.000 1.164 26 A CA 1.739 53.870 52.037 0.157 0.000 0.644 26 A CB -0.637 18.474 19.000 0.184 0.000 0.805 26 A HN 0.593 nan 8.150 nan 0.000 0.449 27 N N -1.058 117.674 118.700 0.053 0.000 2.171 27 N HA -0.154 4.589 4.740 0.005 0.000 0.184 27 N C 1.654 177.140 175.510 -0.040 0.000 1.021 27 N CA 1.364 54.434 53.050 0.034 0.000 0.854 27 N CB -0.348 38.102 38.487 -0.061 0.000 0.994 27 N HN 0.774 nan 8.380 nan 0.000 0.426 28 W N 1.380 122.643 121.300 -0.062 0.000 2.358 28 W HA -0.014 4.649 4.660 0.004 0.000 0.303 28 W C 2.447 178.939 176.519 -0.046 0.000 1.208 28 W CA 0.200 57.463 57.345 -0.138 0.000 1.274 28 W CB -0.162 29.209 29.460 -0.149 0.000 1.138 28 W HN 0.002 nan 8.180 nan 0.000 0.515 29 M N -0.749 118.974 119.600 0.205 0.000 2.117 29 M HA -0.209 4.274 4.480 0.005 0.000 0.262 29 M C 2.195 178.460 176.300 -0.059 0.000 1.065 29 M CA 1.279 56.664 55.300 0.141 0.000 1.114 29 M CB -1.976 30.719 32.600 0.158 0.000 1.361 29 M HN 0.223 nan 8.290 nan 0.000 0.408 30 c N 0.534 118.894 118.600 -0.401 0.000 2.429 30 c HA -0.146 4.427 4.570 0.005 0.000 0.277 30 c C 2.828 176.894 174.090 -0.039 0.000 1.262 30 c CA 0.825 56.754 56.329 -0.666 0.000 1.733 30 c CB -1.223 40.986 42.510 -0.503 0.000 2.010 30 c HN 0.535 nan 8.230 nan 0.000 0.483 31 L N 2.046 123.315 121.223 0.077 0.000 1.994 31 L HA 0.082 4.425 4.340 0.005 0.000 0.208 31 L C 2.683 179.620 176.870 0.112 0.000 1.071 31 L CA 2.655 57.564 54.840 0.115 0.000 0.745 31 L CB -0.982 41.035 42.059 -0.070 0.000 0.892 31 L HN 0.327 nan 8.230 nan 0.000 0.431 32 A N -0.408 122.525 122.820 0.188 0.000 1.908 32 A HA -0.291 4.032 4.320 0.005 0.000 0.218 32 A C 2.336 179.893 177.584 -0.045 0.000 1.181 32 A CA 2.137 54.288 52.037 0.189 0.000 0.627 32 A CB -0.700 18.484 19.000 0.307 0.000 0.818 32 A HN 0.498 nan 8.150 nan 0.000 0.445 33 K N -0.807 119.472 120.400 -0.202 0.000 2.009 33 K HA -0.183 4.140 4.320 0.005 0.000 0.210 33 K C 1.599 177.859 176.600 -0.566 0.000 1.049 33 K CA 2.048 57.895 56.287 -0.733 0.000 0.929 33 K CB -0.627 31.494 32.500 -0.631 0.000 0.714 33 K HN 0.640 nan 8.250 nan 0.000 0.440 34 W N 1.045 122.275 121.300 -0.117 0.000 2.519 34 W HA 0.014 4.676 4.660 0.002 0.000 0.266 34 W C 2.067 178.572 176.519 -0.023 0.000 1.253 34 W CA 0.240 57.552 57.345 -0.055 0.000 1.274 34 W CB 0.234 29.678 29.460 -0.027 0.000 1.114 34 W HN 0.141 nan 8.180 nan 0.000 0.596 35 E N -0.373 119.922 120.200 0.157 0.000 2.051 35 E HA -0.105 4.248 4.350 0.005 0.000 0.189 35 E C 2.051 178.697 176.600 0.076 0.000 0.979 35 E CA 1.860 58.346 56.400 0.143 0.000 0.803 35 E CB -0.487 29.297 29.700 0.140 0.000 0.761 35 E HN 0.307 nan 8.360 nan 0.000 0.451 36 S N -2.382 113.316 115.700 -0.004 0.000 2.679 36 S HA 0.328 4.801 4.470 0.005 0.000 0.258 36 S C 1.326 175.866 174.600 -0.100 0.000 1.068 36 S CA 0.518 58.702 58.200 -0.027 0.000 1.115 36 S CB 1.237 64.430 63.200 -0.012 0.000 1.078 36 S HN 0.265 nan 8.310 nan 0.000 0.603 37 G N 1.263 109.911 108.800 -0.254 0.000 2.149 37 G HA2 -0.289 3.674 3.960 0.005 0.000 0.235 37 G HA3 -0.289 3.674 3.960 0.005 0.000 0.235 37 G C 0.253 174.984 174.900 -0.282 0.000 1.018 37 G CA -0.080 44.776 45.100 -0.407 0.000 0.728 37 G HN 0.967 nan 8.290 nan 0.000 0.508 38 Y N -2.821 117.456 120.300 -0.038 0.000 4.134 38 Y HA -0.233 4.321 4.550 0.006 0.000 0.234 38 Y C 0.852 176.789 175.900 0.062 0.000 1.200 38 Y CA 0.386 58.484 58.100 -0.004 0.000 1.958 38 Y CB -1.754 36.735 38.460 0.049 0.000 1.605 38 Y HN 0.530 nan 8.280 nan 0.000 0.690 39 N N 1.229 119.998 118.700 0.115 0.000 2.469 39 N HA 0.212 4.955 4.740 0.005 0.000 0.253 39 N C 0.820 176.365 175.510 0.058 0.000 0.970 39 N CA 0.260 53.362 53.050 0.087 0.000 0.940 39 N CB 1.291 39.803 38.487 0.041 0.000 1.128 39 N HN 0.233 nan 8.380 nan 0.000 0.503 40 T N 0.770 115.370 114.554 0.078 0.000 3.072 40 T HA 0.054 4.407 4.350 0.005 0.000 0.266 40 T C 1.281 176.014 174.700 0.056 0.000 1.127 40 T CA 0.810 62.942 62.100 0.052 0.000 1.107 40 T CB 0.047 68.963 68.868 0.080 0.000 0.910 40 T HN 0.424 nan 8.240 nan 0.000 0.513 41 R N 0.915 121.445 120.500 0.051 0.000 2.280 41 R HA 0.455 4.798 4.340 0.005 0.000 0.195 41 R C 1.139 177.477 176.300 0.063 0.000 0.935 41 R CA 0.204 56.339 56.100 0.058 0.000 1.033 41 R CB -0.054 30.269 30.300 0.038 0.000 0.964 41 R HN 0.452 nan 8.270 nan 0.000 0.489 42 A N 1.999 124.850 122.820 0.052 0.000 2.567 42 A HA 0.096 4.419 4.320 0.005 0.000 0.240 42 A C 0.406 178.013 177.584 0.037 0.000 1.053 42 A CA 0.605 52.666 52.037 0.041 0.000 0.755 42 A CB 0.028 19.049 19.000 0.034 0.000 0.978 42 A HN 0.306 nan 8.150 nan 0.000 0.507 43 T N -0.030 114.523 114.554 -0.000 0.000 2.909 43 T HA 0.638 4.991 4.350 0.005 0.000 0.299 43 T C -0.885 173.777 174.700 -0.064 0.000 1.073 43 T CA -0.863 61.183 62.100 -0.090 0.000 0.999 43 T CB 1.588 70.406 68.868 -0.083 0.000 1.098 43 T HN 0.702 nan 8.240 nan 0.000 0.477 44 N N 0.744 119.382 118.700 -0.104 0.000 2.519 44 N HA 0.372 5.115 4.740 0.005 0.000 0.291 44 N C -1.896 173.622 175.510 0.012 0.000 1.107 44 N CA -0.690 52.351 53.050 -0.014 0.000 0.904 44 N CB 1.510 40.004 38.487 0.011 0.000 1.500 44 N HN 0.816 nan 8.380 nan 0.000 0.510 45 Y N 2.911 123.169 120.300 -0.070 0.000 2.308 45 Y HA 0.447 4.999 4.550 0.004 0.000 0.329 45 Y C -0.466 175.421 175.900 -0.021 0.000 1.111 45 Y CA -0.532 57.536 58.100 -0.053 0.000 1.179 45 Y CB 0.843 39.283 38.460 -0.034 0.000 1.201 45 Y HN 0.478 nan 8.280 nan 0.000 0.483 46 N N 5.776 124.104 118.700 -0.621 0.000 2.817 46 N HA 0.194 4.937 4.740 0.005 0.000 0.234 46 N C 0.493 175.515 175.510 -0.812 0.000 1.066 46 N CA 0.281 53.032 53.050 -0.497 0.000 0.926 46 N CB 1.567 39.901 38.487 -0.256 0.000 1.176 46 N HN 0.891 nan 8.380 nan 0.000 0.506 47 A N 1.687 124.091 122.820 -0.693 0.000 1.958 47 A HA -0.161 4.163 4.320 0.005 0.000 0.221 47 A C 2.104 179.560 177.584 -0.213 0.000 1.178 47 A CA 2.171 53.969 52.037 -0.398 0.000 0.642 47 A CB -0.715 18.262 19.000 -0.037 0.000 0.816 47 A HN 0.571 nan 8.150 nan 0.000 0.453 48 G N -0.140 108.556 108.800 -0.173 0.000 2.448 48 G HA2 -0.147 3.816 3.960 0.005 0.000 0.219 48 G HA3 -0.147 3.816 3.960 0.005 0.000 0.219 48 G C 0.962 175.805 174.900 -0.094 0.000 1.127 48 G CA 1.494 46.536 45.100 -0.096 0.000 0.766 48 G HN 0.739 nan 8.290 nan 0.000 0.552 49 D N -2.125 118.187 120.400 -0.146 0.000 2.525 49 D HA 0.037 4.680 4.640 0.005 0.000 0.231 49 D C 0.900 177.131 176.300 -0.115 0.000 1.216 49 D CA -0.514 53.423 54.000 -0.105 0.000 0.813 49 D CB -0.311 40.443 40.800 -0.076 0.000 1.108 49 D HN 0.203 nan 8.370 nan 0.000 0.524 50 R N 0.193 120.573 120.500 -0.200 0.000 3.531 50 R HA -0.127 4.216 4.340 0.005 0.000 0.280 50 R C -0.396 175.923 176.300 0.033 0.000 1.130 50 R CA 1.015 57.078 56.100 -0.063 0.000 0.757 50 R CB -2.784 27.578 30.300 0.103 0.000 1.218 50 R HN 0.524 nan 8.270 nan 0.000 0.454 51 S N -1.478 114.159 115.700 -0.104 0.000 2.638 51 S HA 0.777 5.250 4.470 0.005 0.000 0.302 51 S C -0.086 174.531 174.600 0.028 0.000 1.096 51 S CA -0.661 57.538 58.200 -0.001 0.000 0.953 51 S CB 3.049 66.207 63.200 -0.070 0.000 1.107 51 S HN 0.090 nan 8.310 nan 0.000 0.503 52 T N 1.579 116.181 114.554 0.081 0.000 2.893 52 T HA 0.499 4.852 4.350 0.005 0.000 0.293 52 T C -1.746 172.851 174.700 -0.171 0.000 1.027 52 T CA -0.714 61.344 62.100 -0.070 0.000 0.988 52 T CB 1.396 70.151 68.868 -0.189 0.000 1.043 52 T HN 0.628 nan 8.240 nan 0.000 0.461 53 D N 1.908 122.192 120.400 -0.194 0.000 2.249 53 D HA 0.348 4.991 4.640 0.005 0.000 0.246 53 D C -0.882 175.307 176.300 -0.186 0.000 1.114 53 D CA 0.061 54.041 54.000 -0.033 0.000 0.854 53 D CB 0.924 41.769 40.800 0.075 0.000 1.132 53 D HN 0.429 nan 8.370 nan 0.000 0.461 54 Y N 0.545 120.946 120.300 0.167 0.000 2.364 54 Y HA 0.507 5.060 4.550 0.006 0.000 0.340 54 Y C 1.181 177.152 175.900 0.119 0.000 0.975 54 Y CA -0.359 57.820 58.100 0.131 0.000 1.089 54 Y CB 2.101 40.633 38.460 0.120 0.000 1.192 54 Y HN 0.640 nan 8.280 nan 0.000 0.454 55 G N 1.922 110.858 108.800 0.227 0.000 2.660 55 G HA2 -0.290 3.673 3.960 0.005 0.000 0.215 55 G HA3 -0.290 3.673 3.960 0.005 0.000 0.215 55 G C 0.554 175.458 174.900 0.008 0.000 1.345 55 G CA -0.127 45.037 45.100 0.106 0.000 0.877 55 G HN 0.848 nan 8.290 nan 0.000 0.549 56 I N -0.427 120.047 120.570 -0.160 0.000 2.335 56 I HA 0.031 4.204 4.170 0.005 0.000 0.251 56 I C 2.029 177.915 176.117 -0.385 0.000 1.129 56 I CA 1.900 62.995 61.300 -0.342 0.000 1.402 56 I CB -0.165 37.489 38.000 -0.577 0.000 1.069 56 I HN 0.411 nan 8.210 nan 0.000 0.424 57 F N 0.003 119.987 119.950 0.056 0.000 2.678 57 F HA 0.213 4.743 4.527 0.005 0.000 0.305 57 F C 0.582 176.512 175.800 0.217 0.000 1.090 57 F CA -0.524 57.489 58.000 0.022 0.000 1.272 57 F CB 0.230 39.230 39.000 -0.001 0.000 1.060 57 F HN -0.064 nan 8.300 nan 0.000 0.576 58 Q N 1.588 121.584 119.800 0.325 0.000 2.443 58 Q HA -0.199 4.144 4.340 0.005 0.000 0.337 58 Q C -0.307 175.968 176.000 0.458 0.000 1.401 58 Q CA 0.646 56.646 55.803 0.327 0.000 0.943 58 Q CB -1.808 27.091 28.738 0.269 0.000 1.177 58 Q HN 0.534 nan 8.270 nan 0.000 0.394 59 I N 1.072 121.924 120.570 0.471 0.000 2.496 59 I HA 0.065 4.238 4.170 0.005 0.000 0.285 59 I C 1.286 177.673 176.117 0.450 0.000 1.080 59 I CA -0.059 61.510 61.300 0.449 0.000 1.404 59 I CB 0.537 38.763 38.000 0.377 0.000 1.403 59 I HN 0.162 nan 8.210 nan 0.000 0.539 60 N N 4.077 123.067 118.700 0.484 0.000 2.497 60 N HA -0.011 4.732 4.740 0.005 0.000 0.271 60 N C 1.084 176.794 175.510 0.333 0.000 1.142 60 N CA -0.012 53.270 53.050 0.387 0.000 0.965 60 N CB 1.275 39.966 38.487 0.340 0.000 1.077 60 N HN 0.730 nan 8.380 nan 0.000 0.462 61 S N 3.660 119.518 115.700 0.262 0.000 2.447 61 S HA -0.144 4.329 4.470 0.005 0.000 0.233 61 S C 1.748 176.319 174.600 -0.047 0.000 1.006 61 S CA 0.581 58.890 58.200 0.181 0.000 0.957 61 S CB -0.041 63.335 63.200 0.294 0.000 0.773 61 S HN 0.724 nan 8.310 nan 0.000 0.507 62 R N -0.397 119.966 120.500 -0.229 0.000 2.115 62 R HA -0.023 4.320 4.340 0.005 0.000 0.230 62 R C 1.132 176.945 176.300 -0.812 0.000 1.111 62 R CA 1.483 57.241 56.100 -0.570 0.000 0.976 62 R CB -0.122 29.670 30.300 -0.846 0.000 0.870 62 R HN 0.593 nan 8.270 nan 0.000 0.445 63 Y N -3.191 116.943 120.300 -0.276 0.000 2.664 63 Y HA 0.163 4.716 4.550 0.005 0.000 0.278 63 Y C 1.236 176.662 175.900 -0.791 0.000 1.130 63 Y CA -0.332 57.372 58.100 -0.660 0.000 1.260 63 Y CB -0.302 37.529 38.460 -1.048 0.000 1.369 63 Y HN 0.008 nan 8.280 nan 0.000 0.499 64 W N 0.021 121.377 121.300 0.095 0.000 2.683 64 W HA 0.294 4.956 4.660 0.004 0.000 0.267 64 W C 0.564 177.086 176.519 0.005 0.000 1.243 64 W CA 0.091 57.461 57.345 0.041 0.000 1.380 64 W CB 0.081 29.582 29.460 0.068 0.000 1.063 64 W HN 0.019 nan 8.180 nan 0.000 0.599 65 c N -0.634 118.078 118.600 0.186 0.000 3.154 65 c HA 0.688 5.261 4.570 0.005 0.000 0.312 65 c C -0.613 173.490 174.090 0.022 0.000 1.349 65 c CA -1.339 55.043 56.329 0.089 0.000 1.518 65 c CB 1.065 43.619 42.510 0.073 0.000 1.934 65 c HN 0.156 nan 8.230 nan 0.000 0.462 66 N N 0.795 119.490 118.700 -0.009 0.000 2.424 66 N HA 0.480 5.223 4.740 0.005 0.000 0.271 66 N C -0.126 175.359 175.510 -0.042 0.000 0.985 66 N CA -0.120 52.921 53.050 -0.015 0.000 0.921 66 N CB 1.096 39.583 38.487 -0.001 0.000 1.149 66 N HN 0.858 nan 8.380 nan 0.000 0.492 67 D N 2.146 122.537 120.400 -0.015 0.000 2.469 67 D HA 0.196 4.839 4.640 0.005 0.000 0.215 67 D C 1.205 177.518 176.300 0.021 0.000 1.154 67 D CA 0.198 54.194 54.000 -0.007 0.000 0.832 67 D CB -0.379 40.462 40.800 0.068 0.000 1.008 67 D HN 0.690 nan 8.370 nan 0.000 0.506 68 G N 2.170 110.978 108.800 0.013 0.000 2.343 68 G HA2 -0.478 3.485 3.960 0.005 0.000 0.264 68 G HA3 -0.478 3.485 3.960 0.005 0.000 0.264 68 G C 1.122 176.035 174.900 0.022 0.000 0.989 68 G CA 1.202 46.310 45.100 0.014 0.000 0.627 68 G HN 0.624 nan 8.290 nan 0.000 0.549 69 K N -0.268 120.156 120.400 0.040 0.000 2.353 69 K HA 0.276 4.599 4.320 0.005 0.000 0.195 69 K C 0.302 176.936 176.600 0.056 0.000 1.031 69 K CA 0.656 56.970 56.287 0.045 0.000 1.079 69 K CB 0.228 32.757 32.500 0.050 0.000 0.857 69 K HN 0.223 nan 8.250 nan 0.000 0.535 70 T N 4.654 119.239 114.554 0.051 0.000 2.737 70 T HA 0.199 4.552 4.350 0.005 0.000 0.296 70 T C -2.569 172.128 174.700 -0.005 0.000 0.922 70 T CA -1.283 60.836 62.100 0.032 0.000 1.079 70 T CB 1.010 69.886 68.868 0.013 0.000 0.892 70 T HN 0.069 nan 8.240 nan 0.000 0.514 71 P HA 0.170 nan 4.420 nan 0.000 0.260 71 P C 0.975 178.251 177.300 -0.041 0.000 1.185 71 P CA 0.416 63.507 63.100 -0.014 0.000 0.763 71 P CB 0.054 31.750 31.700 -0.006 0.000 0.776 72 G N 2.607 111.386 108.800 -0.035 0.000 2.379 72 G HA2 -0.118 3.845 3.960 0.005 0.000 0.297 72 G HA3 -0.118 3.845 3.960 0.005 0.000 0.297 72 G C 0.516 175.369 174.900 -0.079 0.000 1.004 72 G CA 0.149 45.223 45.100 -0.045 0.000 0.921 72 G HN 0.827 nan 8.290 nan 0.000 0.511 73 A N -1.471 121.291 122.820 -0.097 0.000 2.246 73 A HA 0.953 5.276 4.320 0.005 0.000 0.291 73 A C 0.772 178.283 177.584 -0.121 0.000 1.103 73 A CA 0.190 52.131 52.037 -0.160 0.000 0.844 73 A CB 1.206 20.110 19.000 -0.160 0.000 1.136 73 A HN 1.805 nan 8.150 nan 0.000 0.500 74 V N -2.297 117.523 119.914 -0.157 0.000 3.164 74 V HA 0.751 4.874 4.120 0.005 0.000 0.313 74 V C -0.492 175.524 176.094 -0.130 0.000 1.188 74 V CA -0.855 61.374 62.300 -0.118 0.000 1.058 74 V CB 1.990 33.742 31.823 -0.117 0.000 1.110 74 V HN 0.796 nan 8.190 nan 0.000 0.453 75 N N -0.144 118.485 118.700 -0.118 0.000 2.752 75 N HA 0.546 5.289 4.740 0.005 0.000 0.260 75 N C 0.524 175.856 175.510 -0.296 0.000 1.562 75 N CA 0.262 53.242 53.050 -0.117 0.000 0.788 75 N CB 1.053 39.526 38.487 -0.023 0.000 1.192 75 N HN 0.995 nan 8.380 nan 0.000 0.503 76 A N 0.176 122.832 122.820 -0.273 0.000 1.877 76 A HA -0.135 4.188 4.320 0.005 0.000 0.216 76 A C 2.010 179.415 177.584 -0.299 0.000 1.186 76 A CA 1.465 53.322 52.037 -0.300 0.000 0.620 76 A CB -0.682 18.235 19.000 -0.139 0.000 0.822 76 A HN 0.647 nan 8.150 nan 0.000 0.443 77 c N -1.766 116.851 118.600 0.029 0.000 2.472 77 c HA 0.119 4.692 4.570 0.005 0.000 0.278 77 c C 0.764 174.889 174.090 0.058 0.000 1.447 77 c CA 0.368 56.749 56.329 0.087 0.000 1.773 77 c CB -2.161 40.454 42.510 0.176 0.000 1.793 77 c HN 0.785 nan 8.230 nan 0.000 0.544 78 H N -1.156 117.976 119.070 0.103 0.000 2.677 78 H HA -0.142 4.418 4.556 0.005 0.000 0.321 78 H C -0.308 175.050 175.328 0.049 0.000 1.171 78 H CA 0.286 56.371 56.048 0.060 0.000 1.139 78 H CB -1.545 28.247 29.762 0.050 0.000 1.515 78 H HN 0.484 nan 8.280 nan 0.000 0.423 79 L N -0.176 121.114 121.223 0.111 0.000 2.371 79 L HA 0.466 4.809 4.340 0.005 0.000 0.262 79 L C 0.330 177.217 176.870 0.028 0.000 1.006 79 L CA -0.927 53.954 54.840 0.070 0.000 0.818 79 L CB 2.178 44.277 42.059 0.066 0.000 1.354 79 L HN 0.245 nan 8.230 nan 0.000 0.415 80 S N -0.264 115.436 115.700 0.000 0.000 2.580 80 S HA 0.078 4.551 4.470 0.005 0.000 0.274 80 S C 1.052 175.591 174.600 -0.103 0.000 1.329 80 S CA -0.672 57.502 58.200 -0.044 0.000 1.036 80 S CB 1.078 64.254 63.200 -0.040 0.000 0.919 80 S HN 0.726 nan 8.310 nan 0.000 0.515 81 c N 3.271 121.740 118.600 -0.217 0.000 2.419 81 c HA -0.009 4.564 4.570 0.005 0.000 0.283 81 c C 3.028 176.867 174.090 -0.417 0.000 1.373 81 c CA 0.980 57.030 56.329 -0.466 0.000 1.781 81 c CB -1.852 40.032 42.510 -1.044 0.000 1.886 81 c HN 0.997 nan 8.230 nan 0.000 0.520 82 S N 1.117 116.672 115.700 -0.241 0.000 2.382 82 S HA -0.138 4.335 4.470 0.005 0.000 0.228 82 S C 2.051 176.617 174.600 -0.058 0.000 1.027 82 S CA 1.540 59.668 58.200 -0.119 0.000 0.991 82 S CB -0.258 62.902 63.200 -0.066 0.000 0.823 82 S HN 0.636 nan 8.310 nan 0.000 0.469 83 A N 1.175 123.966 122.820 -0.049 0.000 2.019 83 A HA 0.104 4.427 4.320 0.005 0.000 0.219 83 A C 1.992 179.581 177.584 0.008 0.000 1.164 83 A CA 1.096 53.127 52.037 -0.011 0.000 0.644 83 A CB -0.609 18.391 19.000 0.000 0.000 0.805 83 A HN 0.605 nan 8.150 nan 0.000 0.449 84 L N -0.822 120.403 121.223 0.003 0.000 2.610 84 L HA 0.081 4.424 4.340 0.005 0.000 0.232 84 L C 1.141 178.059 176.870 0.081 0.000 1.149 84 L CA 0.292 55.168 54.840 0.060 0.000 0.872 84 L CB -0.184 41.941 42.059 0.111 0.000 0.992 84 L HN 0.379 nan 8.230 nan 0.000 0.447 85 L N -1.191 120.067 121.223 0.058 0.000 2.808 85 L HA 0.180 4.523 4.340 0.005 0.000 0.246 85 L C 0.562 177.459 176.870 0.045 0.000 1.153 85 L CA -0.169 54.716 54.840 0.074 0.000 0.956 85 L CB 0.233 42.347 42.059 0.093 0.000 1.270 85 L HN 0.243 nan 8.230 nan 0.000 0.528 86 Q N 0.203 120.022 119.800 0.032 0.000 2.354 86 Q HA 0.012 4.355 4.340 0.005 0.000 0.244 86 Q C 0.223 176.240 176.000 0.029 0.000 0.969 86 Q CA -0.400 55.416 55.803 0.023 0.000 0.885 86 Q CB 1.277 30.026 28.738 0.018 0.000 1.241 86 Q HN 0.002 nan 8.270 nan 0.000 0.461 87 D N 0.502 120.909 120.400 0.011 0.000 2.144 87 D HA -0.131 4.512 4.640 0.005 0.000 0.199 87 D C 0.239 176.565 176.300 0.044 0.000 0.984 87 D CA 1.020 55.017 54.000 -0.006 0.000 0.834 87 D CB 0.038 40.805 40.800 -0.056 0.000 0.955 87 D HN 0.388 nan 8.370 nan 0.000 0.465 88 N N 1.106 119.828 118.700 0.037 0.000 2.442 88 N HA -0.003 4.740 4.740 0.005 0.000 0.265 88 N C 0.956 176.503 175.510 0.060 0.000 1.138 88 N CA -0.064 53.021 53.050 0.057 0.000 0.956 88 N CB 0.740 39.243 38.487 0.027 0.000 1.067 88 N HN 0.167 nan 8.380 nan 0.000 0.474 89 I N 1.553 122.170 120.570 0.078 0.000 3.735 89 I HA 0.159 4.332 4.170 0.005 0.000 0.310 89 I C 1.591 177.703 176.117 -0.007 0.000 1.270 89 I CA -0.181 61.129 61.300 0.016 0.000 1.207 89 I CB 0.011 37.977 38.000 -0.057 0.000 1.013 89 I HN 0.344 nan 8.210 nan 0.000 0.452 90 A N 2.082 124.900 122.820 -0.003 0.000 1.892 90 A HA -0.240 4.083 4.320 0.005 0.000 0.218 90 A C 1.892 179.465 177.584 -0.018 0.000 1.188 90 A CA 2.395 54.419 52.037 -0.022 0.000 0.631 90 A CB -0.649 18.341 19.000 -0.015 0.000 0.822 90 A HN 0.500 nan 8.150 nan 0.000 0.447 91 D N -0.113 120.289 120.400 0.003 0.000 2.117 91 D HA -0.028 4.615 4.640 0.005 0.000 0.197 91 D C 2.274 178.593 176.300 0.032 0.000 0.987 91 D CA 1.544 55.553 54.000 0.015 0.000 0.829 91 D CB -0.552 40.262 40.800 0.023 0.000 0.961 91 D HN 0.432 nan 8.370 nan 0.000 0.460 92 A N 0.693 123.543 122.820 0.050 0.000 1.877 92 A HA -0.149 4.174 4.320 0.005 0.000 0.216 92 A C 2.547 180.228 177.584 0.161 0.000 1.186 92 A CA 1.304 53.412 52.037 0.118 0.000 0.620 92 A CB -0.847 18.191 19.000 0.063 0.000 0.822 92 A HN 0.145 nan 8.150 nan 0.000 0.443 93 V N -0.166 119.797 119.914 0.082 0.000 2.343 93 V HA -0.262 3.861 4.120 0.005 0.000 0.247 93 V C 3.042 179.020 176.094 -0.194 0.000 1.051 93 V CA 1.965 64.224 62.300 -0.069 0.000 1.036 93 V CB -1.118 30.612 31.823 -0.155 0.000 0.654 93 V HN 0.628 nan 8.190 nan 0.000 0.451 94 A N -1.455 121.294 122.820 -0.119 0.000 1.972 94 A HA -0.279 4.044 4.320 0.005 0.000 0.219 94 A C 2.384 179.917 177.584 -0.085 0.000 1.169 94 A CA 2.014 53.978 52.037 -0.122 0.000 0.635 94 A CB -1.009 17.958 19.000 -0.055 0.000 0.810 94 A HN 0.624 nan 8.150 nan 0.000 0.446 95 c N -1.004 117.579 118.600 -0.028 0.000 2.486 95 c HA 0.264 4.837 4.570 0.005 0.000 0.279 95 c C 3.126 177.166 174.090 -0.084 0.000 1.302 95 c CA 0.925 57.253 56.329 -0.002 0.000 1.720 95 c CB -1.200 41.355 42.510 0.076 0.000 2.030 95 c HN 0.672 nan 8.230 nan 0.000 0.490 96 A N 0.413 123.186 122.820 -0.078 0.000 1.972 96 A HA -0.155 4.168 4.320 0.005 0.000 0.219 96 A C 2.194 179.736 177.584 -0.069 0.000 1.169 96 A CA 1.689 53.676 52.037 -0.082 0.000 0.635 96 A CB -0.504 18.161 19.000 -0.557 0.000 0.810 96 A HN 0.774 nan 8.150 nan 0.000 0.446 97 K N -0.874 119.391 120.400 -0.226 0.000 2.031 97 K HA -0.134 4.189 4.320 0.005 0.000 0.205 97 K C 2.319 178.948 176.600 0.049 0.000 1.049 97 K CA 1.351 57.510 56.287 -0.213 0.000 0.939 97 K CB -0.160 31.955 32.500 -0.642 0.000 0.717 97 K HN 0.330 nan 8.250 nan 0.000 0.438 98 R N 1.679 122.169 120.500 -0.016 0.000 2.083 98 R HA -0.119 4.224 4.340 0.005 0.000 0.237 98 R C 1.901 178.177 176.300 -0.041 0.000 1.137 98 R CA 1.488 57.615 56.100 0.044 0.000 0.951 98 R CB -0.952 29.396 30.300 0.080 0.000 0.851 98 R HN -0.023 nan 8.270 nan 0.000 0.434 99 V N 0.750 120.456 119.914 -0.347 0.000 2.332 99 V HA -0.243 3.880 4.120 0.005 0.000 0.248 99 V C 2.247 178.194 176.094 -0.246 0.000 1.055 99 V CA 1.924 63.784 62.300 -0.734 0.000 1.038 99 V CB -0.661 30.458 31.823 -1.173 0.000 0.651 99 V HN 0.479 nan 8.190 nan 0.000 0.450 100 V N -1.759 118.151 119.914 -0.007 0.000 3.510 100 V HA 0.035 4.158 4.120 0.005 0.000 0.270 100 V C 2.061 178.199 176.094 0.073 0.000 1.201 100 V CA 1.050 63.394 62.300 0.073 0.000 1.166 100 V CB -0.973 30.980 31.823 0.216 0.000 0.825 100 V HN 0.420 nan 8.190 nan 0.000 0.484 101 R N 0.511 121.072 120.500 0.102 0.000 2.307 101 R HA 0.107 4.450 4.340 0.005 0.000 0.199 101 R C 0.044 176.375 176.300 0.052 0.000 1.000 101 R CA 0.317 56.468 56.100 0.086 0.000 1.023 101 R CB -0.111 30.266 30.300 0.128 0.000 0.908 101 R HN 0.542 nan 8.270 nan 0.000 0.473 102 D N 0.187 120.617 120.400 0.050 0.000 2.354 102 D HA 0.066 4.709 4.640 0.005 0.000 0.247 102 D C -1.207 175.092 176.300 -0.001 0.000 1.138 102 D CA -1.952 52.073 54.000 0.041 0.000 0.958 102 D CB 0.706 41.552 40.800 0.077 0.000 1.144 102 D HN -0.159 nan 8.370 nan 0.000 0.458 103 P HA -0.214 nan 4.420 nan 0.000 0.216 103 P C 0.950 178.227 177.300 -0.037 0.000 1.154 103 P CA 1.397 64.484 63.100 -0.022 0.000 0.865 103 P CB 0.338 32.027 31.700 -0.019 0.000 0.789 104 Q N -0.688 119.088 119.800 -0.041 0.000 2.226 104 Q HA 0.004 4.347 4.340 0.005 0.000 0.204 104 Q C 1.494 177.438 176.000 -0.094 0.000 0.975 104 Q CA 0.939 56.709 55.803 -0.056 0.000 0.866 104 Q CB -0.491 28.213 28.738 -0.056 0.000 0.915 104 Q HN 0.319 nan 8.270 nan 0.000 0.440 105 G N 1.308 110.049 108.800 -0.099 0.000 2.550 105 G HA2 -0.375 3.588 3.960 0.005 0.000 0.277 105 G HA3 -0.375 3.588 3.960 0.005 0.000 0.277 105 G C 0.442 175.228 174.900 -0.190 0.000 1.190 105 G CA 0.136 45.150 45.100 -0.142 0.000 0.971 105 G HN 0.424 nan 8.290 nan 0.000 0.559 106 I N 1.541 121.878 120.570 -0.389 0.000 3.334 106 I HA 0.094 4.267 4.170 0.005 0.000 0.282 106 I C 2.479 178.352 176.117 -0.407 0.000 1.313 106 I CA 0.806 61.796 61.300 -0.518 0.000 1.396 106 I CB -0.216 37.038 38.000 -1.243 0.000 1.054 106 I HN 0.455 nan 8.210 nan 0.000 0.495 107 R N 0.214 120.556 120.500 -0.263 0.000 2.307 107 R HA 0.050 4.393 4.340 0.005 0.000 0.199 107 R C 2.210 178.552 176.300 0.069 0.000 1.000 107 R CA 0.738 56.855 56.100 0.029 0.000 1.023 107 R CB -0.118 30.212 30.300 0.049 0.000 0.908 107 R HN 0.388 nan 8.270 nan 0.000 0.473 108 A N 0.825 123.625 122.820 -0.033 0.000 1.933 108 A HA -0.119 4.204 4.320 0.005 0.000 0.218 108 A C 0.443 177.964 177.584 -0.106 0.000 1.175 108 A CA 0.597 52.537 52.037 -0.161 0.000 0.628 108 A CB -0.157 18.576 19.000 -0.444 0.000 0.814 108 A HN 0.283 nan 8.150 nan 0.000 0.444 109 W N 0.120 121.442 121.300 0.037 0.000 2.332 109 W HA 0.253 4.916 4.660 0.005 0.000 0.306 109 W C 1.070 177.680 176.519 0.152 0.000 1.149 109 W CA -0.654 56.754 57.345 0.106 0.000 1.271 109 W CB 0.846 30.376 29.460 0.117 0.000 1.243 109 W HN 0.292 nan 8.180 nan 0.000 0.459 110 M N 3.460 123.238 119.600 0.296 0.000 2.213 110 M HA -0.177 4.306 4.480 0.005 0.000 0.263 110 M C 1.906 178.316 176.300 0.183 0.000 1.062 110 M CA 2.073 57.496 55.300 0.205 0.000 1.105 110 M CB -0.446 32.231 32.600 0.129 0.000 1.385 110 M HN 0.484 nan 8.290 nan 0.000 0.417 111 A N -0.737 122.212 122.820 0.215 0.000 1.972 111 A HA -0.240 4.083 4.320 0.005 0.000 0.219 111 A C 1.831 179.466 177.584 0.085 0.000 1.169 111 A CA 1.458 53.568 52.037 0.121 0.000 0.635 111 A CB -1.348 17.759 19.000 0.178 0.000 0.810 111 A HN 0.816 nan 8.150 nan 0.000 0.446 112 W N 0.926 122.257 121.300 0.051 0.000 2.355 112 W HA -0.194 4.469 4.660 0.005 0.000 0.309 112 W C 2.304 178.797 176.519 -0.043 0.000 1.206 112 W CA 2.020 59.360 57.345 -0.009 0.000 1.284 112 W CB -0.161 29.305 29.460 0.009 0.000 1.145 112 W HN 0.261 nan 8.180 nan 0.000 0.502 113 R N -0.099 120.450 120.500 0.082 0.000 2.081 113 R HA -0.176 4.167 4.340 0.005 0.000 0.235 113 R C 1.854 177.993 176.300 -0.269 0.000 1.131 113 R CA 1.696 57.717 56.100 -0.133 0.000 0.960 113 R CB -0.756 29.590 30.300 0.076 0.000 0.856 113 R HN 0.249 nan 8.270 nan 0.000 0.436 114 N N 0.203 118.782 118.700 -0.201 0.000 2.171 114 N HA -0.072 4.671 4.740 0.005 0.000 0.184 114 N C 1.474 176.767 175.510 -0.362 0.000 1.021 114 N CA 1.075 53.983 53.050 -0.237 0.000 0.854 114 N CB 0.030 38.407 38.487 -0.184 0.000 0.994 114 N HN 0.155 nan 8.380 nan 0.000 0.426 115 R N -0.848 119.365 120.500 -0.478 0.000 2.335 115 R HA 0.321 4.664 4.340 0.005 0.000 0.210 115 R C 0.966 176.972 176.300 -0.489 0.000 0.892 115 R CA 0.128 55.833 56.100 -0.659 0.000 1.048 115 R CB 0.147 29.674 30.300 -1.288 0.000 1.067 115 R HN 0.274 nan 8.270 nan 0.000 0.524 116 c N -0.372 117.873 118.600 -0.592 0.000 2.544 116 c HA 0.170 4.743 4.570 0.005 0.000 0.475 116 c C 1.216 174.814 174.090 -0.820 0.000 1.360 116 c CA -0.409 55.529 56.329 -0.652 0.000 2.555 116 c CB 0.029 42.041 42.510 -0.831 0.000 3.012 116 c HN 0.372 nan 8.230 nan 0.000 0.552 117 Q N 2.112 121.117 119.800 -1.324 0.000 2.283 117 Q HA 0.003 4.346 4.340 0.005 0.000 0.301 117 Q C -0.094 175.640 176.000 -0.442 0.000 1.063 117 Q CA 0.992 56.151 55.803 -1.075 0.000 0.952 117 Q CB -0.159 27.951 28.738 -1.048 0.000 1.166 117 Q HN 0.652 nan 8.270 nan 0.000 0.381 118 N N 1.808 120.363 118.700 -0.242 0.000 2.725 118 N HA -0.241 4.502 4.740 0.005 0.000 0.249 118 N C -1.144 174.301 175.510 -0.107 0.000 1.103 118 N CA 0.773 53.749 53.050 -0.122 0.000 0.707 118 N CB -0.447 37.978 38.487 -0.103 0.000 1.043 118 N HN 0.562 nan 8.380 nan 0.000 0.553 119 R N -0.183 120.251 120.500 -0.110 0.000 2.919 119 R HA 0.345 4.688 4.340 0.005 0.000 0.260 119 R C -0.910 175.391 176.300 0.002 0.000 1.067 119 R CA -0.912 55.153 56.100 -0.058 0.000 1.003 119 R CB 0.849 31.106 30.300 -0.071 0.000 1.192 119 R HN -0.023 nan 8.270 nan 0.000 0.488 120 D N 1.478 121.895 120.400 0.028 0.000 2.365 120 D HA 0.084 4.727 4.640 0.005 0.000 0.237 120 D C 0.593 176.961 176.300 0.114 0.000 1.190 120 D CA -0.233 53.799 54.000 0.054 0.000 0.867 120 D CB 1.180 42.000 40.800 0.034 0.000 1.050 120 D HN 0.364 nan 8.370 nan 0.000 0.491 121 V N 1.841 121.851 119.914 0.162 0.000 3.483 121 V HA 0.247 4.370 4.120 0.005 0.000 0.301 121 V C 1.812 178.090 176.094 0.306 0.000 1.389 121 V CA -0.170 62.327 62.300 0.328 0.000 1.101 121 V CB -0.397 31.609 31.823 0.305 0.000 0.971 121 V HN 0.323 nan 8.190 nan 0.000 0.434 122 R N 1.880 122.473 120.500 0.155 0.000 2.159 122 R HA -0.202 4.141 4.340 0.005 0.000 0.237 122 R C 2.349 178.698 176.300 0.083 0.000 1.131 122 R CA 2.052 58.219 56.100 0.112 0.000 0.982 122 R CB -0.356 29.983 30.300 0.065 0.000 0.868 122 R HN 0.884 nan 8.270 nan 0.000 0.453 123 Q N -0.486 119.321 119.800 0.011 0.000 2.297 123 Q HA -0.191 4.152 4.340 0.005 0.000 0.208 123 Q C 0.993 176.906 176.000 -0.146 0.000 0.981 123 Q CA 1.534 57.271 55.803 -0.110 0.000 0.876 123 Q CB -0.369 28.236 28.738 -0.221 0.000 0.921 123 Q HN 0.434 nan 8.270 nan 0.000 0.446 124 Y N 0.949 121.295 120.300 0.078 0.000 2.439 124 Y HA -0.033 4.519 4.550 0.004 0.000 0.292 124 Y C 2.099 178.034 175.900 0.059 0.000 1.130 124 Y CA 1.002 59.157 58.100 0.091 0.000 1.254 124 Y CB 0.497 39.034 38.460 0.129 0.000 1.000 124 Y HN 0.235 nan 8.280 nan 0.000 0.554 125 V N -3.475 116.546 119.914 0.178 0.000 3.380 125 V HA 0.239 4.362 4.120 0.005 0.000 0.307 125 V C 0.250 176.381 176.094 0.061 0.000 1.434 125 V CA -0.418 61.947 62.300 0.108 0.000 1.075 125 V CB -0.149 31.741 31.823 0.111 0.000 0.954 125 V HN -0.050 nan 8.190 nan 0.000 0.444 126 Q N 1.676 121.503 119.800 0.045 0.000 2.337 126 Q HA 0.382 4.725 4.340 0.005 0.000 0.270 126 Q C 1.482 177.492 176.000 0.016 0.000 1.002 126 Q CA 1.348 57.165 55.803 0.024 0.000 0.888 126 Q CB 0.847 29.590 28.738 0.009 0.000 1.222 126 Q HN 0.954 nan 8.270 nan 0.000 0.400 127 G N 1.647 110.455 108.800 0.014 0.000 2.212 127 G HA2 -0.353 3.610 3.960 0.005 0.000 0.266 127 G HA3 -0.353 3.610 3.960 0.005 0.000 0.266 127 G C 0.888 175.794 174.900 0.010 0.000 0.978 127 G CA 0.357 45.462 45.100 0.009 0.000 0.632 127 G HN 0.669 nan 8.290 nan 0.000 0.537 128 c N 0.920 119.528 118.600 0.013 0.000 2.500 128 c HA 0.487 5.060 4.570 0.005 0.000 0.273 128 c C 2.339 176.435 174.090 0.010 0.000 1.428 128 c CA 0.656 56.991 56.329 0.010 0.000 1.766 128 c CB -1.115 41.401 42.510 0.010 0.000 1.817 128 c HN 2.141 nan 8.230 nan 0.000 0.543 129 G N 1.056 109.864 108.800 0.014 0.000 2.256 129 G HA2 -0.099 3.864 3.960 0.005 0.000 0.272 129 G HA3 -0.099 3.864 3.960 0.005 0.000 0.272 129 G C -0.085 174.824 174.900 0.015 0.000 1.076 129 G CA 0.567 45.675 45.100 0.013 0.000 0.882 129 G HN 1.095 nan 8.290 nan 0.000 0.497 130 V N 0.000 119.926 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556