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 1b7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcGLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV 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 0.000 176.620 176.600 0.033 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 1 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 2 V N 5.188 125.103 119.914 0.002 0.000 2.313 2 V HA 0.411 4.533 4.120 0.004 0.000 0.278 2 V C -0.259 175.894 176.094 0.098 0.000 1.017 2 V CA -0.640 61.723 62.300 0.105 0.000 0.823 2 V CB 0.290 32.153 31.823 0.067 0.000 1.010 2 V HN 0.585 nan 8.190 nan 0.000 0.443 3 F N 2.175 122.141 119.950 0.027 0.000 2.496 3 F HA 0.205 4.734 4.527 0.003 0.000 0.344 3 F C 1.223 177.031 175.800 0.013 0.000 1.155 3 F CA 0.211 58.195 58.000 -0.026 0.000 1.302 3 F CB 0.630 39.550 39.000 -0.134 0.000 1.159 3 F HN 0.446 nan 8.300 nan 0.000 0.595 4 E N 1.707 121.989 120.200 0.137 0.000 2.313 4 E HA 0.152 4.504 4.350 0.004 0.000 0.272 4 E C 0.924 177.537 176.600 0.021 0.000 1.038 4 E CA -0.583 55.878 56.400 0.101 0.000 0.863 4 E CB 1.376 31.104 29.700 0.047 0.000 1.060 4 E HN 0.550 nan 8.360 nan 0.000 0.402 5 R N 1.849 122.365 120.500 0.027 0.000 2.196 5 R HA -0.274 4.068 4.340 0.004 0.000 0.234 5 R C 1.815 178.050 176.300 -0.108 0.000 1.113 5 R CA 2.663 58.701 56.100 -0.103 0.000 0.899 5 R CB -0.694 29.675 30.300 0.115 0.000 0.863 5 R HN 0.703 nan 8.270 nan 0.000 0.430 6 c N 0.707 119.298 118.600 -0.016 0.000 2.411 6 c HA -0.073 4.500 4.570 0.004 0.000 0.279 6 c C 2.628 176.714 174.090 -0.006 0.000 1.288 6 c CA 1.025 57.350 56.329 -0.006 0.000 1.764 6 c CB -1.077 41.440 42.510 0.013 0.000 1.974 6 c HN 0.694 nan 8.230 nan 0.000 0.498 7 E N 0.562 120.772 120.200 0.016 0.000 2.085 7 E HA -0.248 4.105 4.350 0.004 0.000 0.194 7 E C 2.044 178.715 176.600 0.118 0.000 0.994 7 E CA 1.240 57.679 56.400 0.064 0.000 0.801 7 E CB -0.183 29.560 29.700 0.072 0.000 0.743 7 E HN 0.572 nan 8.360 nan 0.000 0.453 8 L N 0.745 121.996 121.223 0.048 0.000 2.072 8 L HA 0.040 4.382 4.340 0.004 0.000 0.205 8 L C 2.336 179.087 176.870 -0.198 0.000 1.079 8 L CA 1.987 56.718 54.840 -0.181 0.000 0.752 8 L CB -0.632 41.109 42.059 -0.530 0.000 0.906 8 L HN 0.147 nan 8.230 nan 0.000 0.436 9 A N -0.172 122.564 122.820 -0.140 0.000 1.940 9 A HA -0.242 4.081 4.320 0.004 0.000 0.219 9 A C 2.429 179.985 177.584 -0.046 0.000 1.176 9 A CA 1.990 53.982 52.037 -0.075 0.000 0.631 9 A CB -0.576 18.410 19.000 -0.022 0.000 0.814 9 A HN 0.532 nan 8.150 nan 0.000 0.446 10 R N -1.329 119.154 120.500 -0.028 0.000 2.090 10 R HA -0.044 4.298 4.340 0.004 0.000 0.228 10 R C 2.230 178.515 176.300 -0.025 0.000 1.110 10 R CA 1.550 57.642 56.100 -0.013 0.000 0.973 10 R CB -0.586 29.716 30.300 0.004 0.000 0.869 10 R HN 0.513 nan 8.270 nan 0.000 0.440 11 T N 1.734 116.270 114.554 -0.030 0.000 2.708 11 T HA -0.083 4.270 4.350 0.004 0.000 0.266 11 T C 1.877 176.515 174.700 -0.105 0.000 1.037 11 T CA 1.082 63.160 62.100 -0.038 0.000 1.146 11 T CB -0.109 68.754 68.868 -0.008 0.000 0.865 11 T HN 0.114 nan 8.240 nan 0.000 0.435 12 L N 0.584 121.716 121.223 -0.152 0.000 2.027 12 L HA -0.049 4.293 4.340 0.004 0.000 0.206 12 L C 2.749 179.536 176.870 -0.139 0.000 1.074 12 L CA 1.325 56.052 54.840 -0.187 0.000 0.745 12 L CB -0.528 41.411 42.059 -0.199 0.000 0.898 12 L HN 0.173 nan 8.230 nan 0.000 0.433 13 K N 0.542 120.897 120.400 -0.076 0.000 2.063 13 K HA -0.252 4.070 4.320 0.004 0.000 0.208 13 K C 2.341 178.918 176.600 -0.039 0.000 1.048 13 K CA 1.606 57.871 56.287 -0.037 0.000 0.928 13 K CB -0.033 32.463 32.500 -0.007 0.000 0.713 13 K HN 0.082 nan 8.250 nan 0.000 0.442 14 R N 0.437 120.913 120.500 -0.041 0.000 2.105 14 R HA -0.056 4.287 4.340 0.004 0.000 0.239 14 R C 2.025 178.296 176.300 -0.048 0.000 1.135 14 R CA 1.235 57.316 56.100 -0.033 0.000 0.967 14 R CB -0.106 30.179 30.300 -0.025 0.000 0.861 14 R HN 0.212 nan 8.270 nan 0.000 0.442 15 L N -0.581 120.593 121.223 -0.081 0.000 2.610 15 L HA 0.160 4.502 4.340 0.004 0.000 0.232 15 L C 0.956 177.752 176.870 -0.123 0.000 1.149 15 L CA 0.513 55.288 54.840 -0.108 0.000 0.872 15 L CB 0.277 42.248 42.059 -0.147 0.000 0.992 15 L HN 0.564 nan 8.230 nan 0.000 0.447 16 G N -0.839 107.909 108.800 -0.087 0.000 2.132 16 G HA2 -0.264 3.698 3.960 0.004 0.000 0.228 16 G HA3 -0.264 3.698 3.960 0.004 0.000 0.228 16 G C 0.749 175.618 174.900 -0.052 0.000 1.000 16 G CA 0.160 45.233 45.100 -0.044 0.000 0.693 16 G HN 0.118 nan 8.290 nan 0.000 0.515 17 M N 0.156 119.669 119.600 -0.145 0.000 2.476 17 M HA 0.137 4.620 4.480 0.004 0.000 0.262 17 M C 0.860 177.230 176.300 0.117 0.000 1.111 17 M CA 0.244 55.409 55.300 -0.225 0.000 1.127 17 M CB -0.549 31.662 32.600 -0.648 0.000 1.376 17 M HN 0.238 nan 8.290 nan 0.000 0.465 18 D N 1.409 121.872 120.400 0.106 0.000 2.368 18 D HA 0.256 4.899 4.640 0.004 0.000 0.268 18 D C 1.154 177.567 176.300 0.189 0.000 1.298 18 D CA 1.171 55.270 54.000 0.165 0.000 0.938 18 D CB 0.012 40.870 40.800 0.097 0.000 1.101 18 D HN 0.580 nan 8.370 nan 0.000 0.509 19 G N 3.736 112.675 108.800 0.233 0.000 2.153 19 G HA2 -0.346 3.617 3.960 0.004 0.000 0.252 19 G HA3 -0.346 3.617 3.960 0.004 0.000 0.252 19 G C 0.263 175.270 174.900 0.178 0.000 0.994 19 G CA 0.256 45.452 45.100 0.161 0.000 0.698 19 G HN 0.622 nan 8.290 nan 0.000 0.521 20 Y N 1.909 122.327 120.300 0.196 0.000 2.650 20 Y HA 0.349 4.901 4.550 0.004 0.000 0.331 20 Y C 1.459 177.437 175.900 0.130 0.000 1.165 20 Y CA 0.223 58.419 58.100 0.162 0.000 1.473 20 Y CB 0.372 38.952 38.460 0.201 0.000 1.224 20 Y HN 0.359 nan 8.280 nan 0.000 0.533 21 R N 4.213 124.430 120.500 -0.471 0.000 3.516 21 R HA -0.210 4.133 4.340 0.004 0.000 0.271 21 R C 1.028 177.244 176.300 -0.140 0.000 1.098 21 R CA 0.967 56.868 56.100 -0.332 0.000 0.732 21 R CB -2.227 27.869 30.300 -0.340 0.000 1.152 21 R HN 1.450 nan 8.270 nan 0.000 0.455 22 G N -0.536 108.214 108.800 -0.083 0.000 2.168 22 G HA2 -0.334 3.628 3.960 0.004 0.000 0.263 22 G HA3 -0.334 3.628 3.960 0.004 0.000 0.263 22 G C 0.291 175.160 174.900 -0.051 0.000 0.977 22 G CA 0.404 45.473 45.100 -0.051 0.000 0.659 22 G HN 0.433 nan 8.290 nan 0.000 0.533 23 I N 2.762 123.306 120.570 -0.044 0.000 2.291 23 I HA 0.349 4.521 4.170 0.004 0.000 0.290 23 I C 1.267 177.381 176.117 -0.005 0.000 1.050 23 I CA -0.101 61.099 61.300 -0.167 0.000 1.245 23 I CB 1.132 38.825 38.000 -0.512 0.000 1.405 23 I HN 0.335 nan 8.210 nan 0.000 0.478 24 S N 5.277 120.981 115.700 0.006 0.000 2.580 24 S HA 0.068 4.540 4.470 0.004 0.000 0.266 24 S C 1.049 175.775 174.600 0.209 0.000 1.354 24 S CA -0.585 57.681 58.200 0.111 0.000 1.008 24 S CB 1.027 64.280 63.200 0.089 0.000 0.898 24 S HN 0.561 nan 8.310 nan 0.000 0.555 25 L N 1.962 123.338 121.223 0.255 0.000 2.046 25 L HA 0.012 4.354 4.340 0.004 0.000 0.208 25 L C 2.783 179.799 176.870 0.243 0.000 1.077 25 L CA 2.292 57.308 54.840 0.294 0.000 0.747 25 L CB -1.562 40.600 42.059 0.172 0.000 0.896 25 L HN 0.983 nan 8.230 nan 0.000 0.432 26 A N -0.707 122.227 122.820 0.189 0.000 1.917 26 A HA -0.257 4.065 4.320 0.004 0.000 0.219 26 A C 2.145 179.826 177.584 0.162 0.000 1.182 26 A CA 2.076 54.236 52.037 0.205 0.000 0.633 26 A CB -0.726 18.399 19.000 0.209 0.000 0.819 26 A HN 0.594 nan 8.150 nan 0.000 0.448 27 N N -1.354 117.422 118.700 0.126 0.000 2.188 27 N HA -0.160 4.583 4.740 0.004 0.000 0.184 27 N C 1.627 177.159 175.510 0.037 0.000 1.018 27 N CA 1.345 54.466 53.050 0.119 0.000 0.858 27 N CB -0.323 38.204 38.487 0.067 0.000 0.989 27 N HN 0.787 nan 8.380 nan 0.000 0.426 28 W N 1.053 122.353 121.300 -0.000 0.000 2.381 28 W HA 0.048 4.710 4.660 0.003 0.000 0.301 28 W C 2.411 178.918 176.519 -0.021 0.000 1.205 28 W CA 0.062 57.359 57.345 -0.080 0.000 1.285 28 W CB -0.092 29.315 29.460 -0.089 0.000 1.133 28 W HN -0.021 nan 8.180 nan 0.000 0.521 29 M N -0.753 118.966 119.600 0.199 0.000 2.117 29 M HA -0.194 4.288 4.480 0.004 0.000 0.262 29 M C 2.205 178.402 176.300 -0.170 0.000 1.065 29 M CA 1.215 56.546 55.300 0.052 0.000 1.114 29 M CB -1.957 30.678 32.600 0.059 0.000 1.361 29 M HN 0.191 nan 8.290 nan 0.000 0.408 30 c N 0.573 118.909 118.600 -0.441 0.000 2.422 30 c HA -0.132 4.441 4.570 0.004 0.000 0.279 30 c C 2.777 176.834 174.090 -0.054 0.000 1.305 30 c CA 0.644 56.580 56.329 -0.656 0.000 1.757 30 c CB -1.247 41.005 42.510 -0.430 0.000 1.962 30 c HN 0.503 nan 8.230 nan 0.000 0.499 31 L N 1.974 123.242 121.223 0.075 0.000 2.005 31 L HA 0.138 4.481 4.340 0.004 0.000 0.207 31 L C 2.718 179.672 176.870 0.140 0.000 1.072 31 L CA 2.549 57.459 54.840 0.116 0.000 0.744 31 L CB -1.058 40.965 42.059 -0.060 0.000 0.895 31 L HN 0.301 nan 8.230 nan 0.000 0.433 32 A N -0.481 122.476 122.820 0.229 0.000 1.908 32 A HA -0.286 4.036 4.320 0.004 0.000 0.218 32 A C 2.328 179.958 177.584 0.076 0.000 1.181 32 A CA 2.115 54.264 52.037 0.186 0.000 0.627 32 A CB -0.684 18.411 19.000 0.158 0.000 0.818 32 A HN 0.455 nan 8.150 nan 0.000 0.445 33 K N -0.739 119.661 120.400 0.001 0.000 2.009 33 K HA -0.179 4.143 4.320 0.004 0.000 0.210 33 K C 1.526 177.836 176.600 -0.483 0.000 1.049 33 K CA 1.996 57.992 56.287 -0.485 0.000 0.929 33 K CB -0.646 31.567 32.500 -0.478 0.000 0.714 33 K HN 0.650 nan 8.250 nan 0.000 0.440 34 W N 0.915 122.167 121.300 -0.080 0.000 2.770 34 W HA 0.068 4.729 4.660 0.001 0.000 0.256 34 W C 1.976 178.493 176.519 -0.002 0.000 1.291 34 W CA 0.086 57.409 57.345 -0.036 0.000 1.396 34 W CB 0.319 29.770 29.460 -0.015 0.000 1.114 34 W HN 0.118 nan 8.180 nan 0.000 0.637 35 E N -0.436 119.870 120.200 0.177 0.000 2.086 35 E HA -0.080 4.272 4.350 0.004 0.000 0.190 35 E C 1.943 178.597 176.600 0.090 0.000 0.975 35 E CA 1.720 58.215 56.400 0.158 0.000 0.813 35 E CB -0.300 29.495 29.700 0.159 0.000 0.768 35 E HN 0.297 nan 8.360 nan 0.000 0.457 36 S N -2.369 113.340 115.700 0.015 0.000 2.744 36 S HA 0.316 4.788 4.470 0.004 0.000 0.265 36 S C 1.266 175.814 174.600 -0.087 0.000 1.065 36 S CA 0.434 58.627 58.200 -0.012 0.000 1.191 36 S CB 1.079 64.280 63.200 0.001 0.000 1.150 36 S HN 0.230 nan 8.310 nan 0.000 0.646 37 G N 1.538 110.203 108.800 -0.225 0.000 2.198 37 G HA2 -0.309 3.653 3.960 0.004 0.000 0.257 37 G HA3 -0.309 3.653 3.960 0.004 0.000 0.257 37 G C 0.243 174.960 174.900 -0.305 0.000 1.042 37 G CA 0.002 44.855 45.100 -0.411 0.000 0.791 37 G HN 0.998 nan 8.290 nan 0.000 0.502 38 Y N -3.127 117.127 120.300 -0.076 0.000 4.032 38 Y HA -0.258 4.295 4.550 0.006 0.000 0.230 38 Y C 0.929 176.840 175.900 0.019 0.000 1.202 38 Y CA 0.387 58.453 58.100 -0.056 0.000 1.878 38 Y CB -1.702 36.764 38.460 0.011 0.000 1.586 38 Y HN 0.613 nan 8.280 nan 0.000 0.673 39 N N 1.091 119.853 118.700 0.104 0.000 2.417 39 N HA 0.243 4.985 4.740 0.004 0.000 0.274 39 N C 0.781 176.326 175.510 0.058 0.000 0.987 39 N CA 0.221 53.325 53.050 0.090 0.000 0.912 39 N CB 1.430 39.945 38.487 0.047 0.000 1.177 39 N HN 0.181 nan 8.380 nan 0.000 0.490 40 T N 1.079 115.685 114.554 0.086 0.000 2.985 40 T HA -0.092 4.260 4.350 0.004 0.000 0.266 40 T C 1.155 175.896 174.700 0.068 0.000 1.076 40 T CA 0.794 62.929 62.100 0.060 0.000 1.135 40 T CB -0.135 68.790 68.868 0.095 0.000 0.890 40 T HN 0.671 nan 8.240 nan 0.000 0.480 41 R N 1.602 122.142 120.500 0.067 0.000 2.480 41 R HA 0.683 5.025 4.340 0.004 0.000 0.277 41 R C 0.532 176.874 176.300 0.071 0.000 1.008 41 R CA -0.171 55.974 56.100 0.075 0.000 1.090 41 R CB -0.390 29.946 30.300 0.060 0.000 1.234 41 R HN 0.313 nan 8.270 nan 0.000 0.549 42 A N 1.181 124.039 122.820 0.065 0.000 2.440 42 A HA 0.427 4.749 4.320 0.004 0.000 0.251 42 A C 0.028 177.641 177.584 0.048 0.000 1.089 42 A CA 0.076 52.144 52.037 0.051 0.000 0.779 42 A CB 0.269 19.296 19.000 0.046 0.000 1.022 42 A HN 0.516 nan 8.150 nan 0.000 0.492 43 T N 0.135 114.696 114.554 0.011 0.000 2.933 43 T HA 0.646 4.998 4.350 0.004 0.000 0.305 43 T C -0.976 173.702 174.700 -0.037 0.000 1.092 43 T CA -0.928 61.133 62.100 -0.064 0.000 1.008 43 T CB 1.330 70.133 68.868 -0.109 0.000 1.102 43 T HN 0.537 nan 8.240 nan 0.000 0.469 44 N N 0.827 119.492 118.700 -0.058 0.000 2.533 44 N HA 0.349 5.091 4.740 0.004 0.000 0.289 44 N C -1.824 173.692 175.510 0.009 0.000 1.103 44 N CA -0.663 52.391 53.050 0.006 0.000 0.877 44 N CB 1.559 40.065 38.487 0.032 0.000 1.419 44 N HN 0.756 nan 8.380 nan 0.000 0.517 45 Y N 2.180 122.443 120.300 -0.063 0.000 2.335 45 Y HA 0.286 4.837 4.550 0.003 0.000 0.331 45 Y C -0.356 175.535 175.900 -0.015 0.000 1.094 45 Y CA -0.139 57.931 58.100 -0.050 0.000 1.253 45 Y CB 0.617 39.054 38.460 -0.039 0.000 1.203 45 Y HN 0.440 nan 8.280 nan 0.000 0.508 46 N N 5.811 124.102 118.700 -0.683 0.000 2.546 46 N HA 0.223 4.966 4.740 0.004 0.000 0.238 46 N C 0.244 175.307 175.510 -0.744 0.000 0.984 46 N CA 0.251 53.012 53.050 -0.481 0.000 0.935 46 N CB 1.758 40.078 38.487 -0.279 0.000 1.122 46 N HN 0.887 nan 8.380 nan 0.000 0.510 47 A N 2.207 124.786 122.820 -0.402 0.000 1.969 47 A HA -0.037 4.285 4.320 0.004 0.000 0.218 47 A C 2.038 179.570 177.584 -0.086 0.000 1.169 47 A CA 1.784 53.750 52.037 -0.119 0.000 0.635 47 A CB -0.538 18.532 19.000 0.116 0.000 0.810 47 A HN 0.619 nan 8.150 nan 0.000 0.445 48 G N 0.487 109.230 108.800 -0.095 0.000 2.433 48 G HA2 -0.230 3.732 3.960 0.004 0.000 0.216 48 G HA3 -0.230 3.732 3.960 0.004 0.000 0.216 48 G C 1.105 175.966 174.900 -0.065 0.000 1.186 48 G CA 1.354 46.421 45.100 -0.055 0.000 0.779 48 G HN 0.687 nan 8.290 nan 0.000 0.543 49 D N -1.082 119.255 120.400 -0.106 0.000 2.440 49 D HA 0.051 4.693 4.640 0.004 0.000 0.216 49 D C 0.710 176.936 176.300 -0.123 0.000 1.150 49 D CA -0.476 53.468 54.000 -0.094 0.000 0.832 49 D CB -0.239 40.513 40.800 -0.079 0.000 0.992 49 D HN 0.269 nan 8.370 nan 0.000 0.502 50 R N 0.216 120.603 120.500 -0.188 0.000 3.641 50 R HA -0.156 4.186 4.340 0.004 0.000 0.286 50 R C -0.006 176.196 176.300 -0.164 0.000 1.153 50 R CA 0.969 56.964 56.100 -0.176 0.000 0.775 50 R CB -2.662 27.649 30.300 0.019 0.000 1.215 50 R HN 0.525 nan 8.270 nan 0.000 0.474 51 S N -1.294 114.253 115.700 -0.255 0.000 2.747 51 S HA 0.767 5.240 4.470 0.004 0.000 0.300 51 S C 0.038 174.550 174.600 -0.147 0.000 1.121 51 S CA -0.577 57.549 58.200 -0.124 0.000 0.995 51 S CB 2.857 66.000 63.200 -0.094 0.000 1.113 51 S HN 0.101 nan 8.310 nan 0.000 0.547 52 T N 1.406 115.959 114.554 -0.002 0.000 2.993 52 T HA 0.457 4.809 4.350 0.004 0.000 0.312 52 T C -1.932 172.737 174.700 -0.052 0.000 1.115 52 T CA -0.733 61.318 62.100 -0.082 0.000 1.027 52 T CB 1.472 70.234 68.868 -0.177 0.000 1.116 52 T HN 0.635 nan 8.240 nan 0.000 0.464 53 D N 1.740 122.089 120.400 -0.084 0.000 2.210 53 D HA 0.431 5.073 4.640 0.004 0.000 0.249 53 D C -0.829 175.450 176.300 -0.036 0.000 1.078 53 D CA 0.045 54.096 54.000 0.085 0.000 0.875 53 D CB 1.131 42.010 40.800 0.131 0.000 1.175 53 D HN 0.450 nan 8.370 nan 0.000 0.440 54 Y N 0.000 120.403 120.300 0.172 0.000 2.425 54 Y HA 0.505 5.058 4.550 0.005 0.000 0.344 54 Y C 1.048 177.027 175.900 0.130 0.000 0.969 54 Y CA -0.497 57.686 58.100 0.138 0.000 1.052 54 Y CB 2.333 40.870 38.460 0.128 0.000 1.215 54 Y HN 0.654 nan 8.280 nan 0.000 0.451 55 G N 1.741 110.689 108.800 0.246 0.000 2.725 55 G HA2 -0.285 3.678 3.960 0.004 0.000 0.220 55 G HA3 -0.285 3.678 3.960 0.004 0.000 0.220 55 G C 0.501 175.423 174.900 0.036 0.000 1.357 55 G CA -0.140 45.037 45.100 0.128 0.000 0.866 55 G HN 0.900 nan 8.290 nan 0.000 0.548 56 I N -0.547 119.952 120.570 -0.119 0.000 2.335 56 I HA -0.024 4.149 4.170 0.004 0.000 0.251 56 I C 2.066 177.975 176.117 -0.346 0.000 1.129 56 I CA 1.968 63.087 61.300 -0.302 0.000 1.402 56 I CB -0.166 37.505 38.000 -0.548 0.000 1.069 56 I HN 0.427 nan 8.210 nan 0.000 0.424 57 F N -0.127 119.841 119.950 0.031 0.000 2.695 57 F HA 0.179 4.709 4.527 0.004 0.000 0.303 57 F C 0.644 176.547 175.800 0.172 0.000 1.091 57 F CA -0.516 57.484 58.000 0.001 0.000 1.300 57 F CB 0.316 39.297 39.000 -0.032 0.000 1.071 57 F HN -0.051 nan 8.300 nan 0.000 0.578 58 Q N 1.307 121.304 119.800 0.328 0.000 2.452 58 Q HA -0.200 4.143 4.340 0.004 0.000 0.318 58 Q C -0.345 175.931 176.000 0.460 0.000 1.386 58 Q CA 0.632 56.638 55.803 0.338 0.000 0.872 58 Q CB -1.963 26.945 28.738 0.284 0.000 1.151 58 Q HN 0.514 nan 8.270 nan 0.000 0.417 59 I N 1.216 122.070 120.570 0.473 0.000 2.471 59 I HA 0.037 4.209 4.170 0.004 0.000 0.286 59 I C 1.339 177.734 176.117 0.463 0.000 1.079 59 I CA 0.074 61.642 61.300 0.447 0.000 1.398 59 I CB 0.459 38.671 38.000 0.354 0.000 1.403 59 I HN 0.163 nan 8.210 nan 0.000 0.530 60 N N 4.035 123.031 118.700 0.493 0.000 2.530 60 N HA -0.016 4.726 4.740 0.004 0.000 0.273 60 N C 1.042 176.804 175.510 0.420 0.000 1.173 60 N CA 0.006 53.312 53.050 0.426 0.000 0.967 60 N CB 1.210 39.910 38.487 0.356 0.000 1.109 60 N HN 0.704 nan 8.380 nan 0.000 0.453 61 S N 3.221 119.105 115.700 0.307 0.000 2.522 61 S HA -0.075 4.398 4.470 0.004 0.000 0.227 61 S C 1.731 176.333 174.600 0.003 0.000 0.986 61 S CA 0.268 58.596 58.200 0.213 0.000 0.929 61 S CB 0.012 63.390 63.200 0.296 0.000 0.769 61 S HN 0.704 nan 8.310 nan 0.000 0.529 62 R N 0.125 120.534 120.500 -0.152 0.000 2.092 62 R HA -0.042 4.300 4.340 0.004 0.000 0.231 62 R C 1.097 176.998 176.300 -0.666 0.000 1.119 62 R CA 1.744 57.544 56.100 -0.500 0.000 0.970 62 R CB -0.183 29.608 30.300 -0.848 0.000 0.864 62 R HN 0.644 nan 8.270 nan 0.000 0.440 63 Y N -3.669 116.417 120.300 -0.357 0.000 2.467 63 Y HA 0.173 4.725 4.550 0.003 0.000 0.259 63 Y C 1.125 176.572 175.900 -0.755 0.000 1.084 63 Y CA -0.578 57.091 58.100 -0.718 0.000 1.275 63 Y CB 0.195 37.909 38.460 -1.243 0.000 1.208 63 Y HN 0.029 nan 8.280 nan 0.000 0.511 64 W N -0.213 121.184 121.300 0.162 0.000 2.699 64 W HA 0.281 4.943 4.660 0.003 0.000 0.265 64 W C 0.374 176.932 176.519 0.065 0.000 1.210 64 W CA -0.097 57.313 57.345 0.108 0.000 1.414 64 W CB 0.229 29.761 29.460 0.120 0.000 1.043 64 W HN -0.033 nan 8.180 nan 0.000 0.599 65 c N 0.005 118.747 118.600 0.237 0.000 2.797 65 c HA 0.610 5.182 4.570 0.004 0.000 0.306 65 c C -0.500 173.609 174.090 0.031 0.000 1.207 65 c CA -1.399 54.994 56.329 0.107 0.000 1.507 65 c CB 0.757 43.298 42.510 0.051 0.000 2.028 65 c HN 0.178 nan 8.230 nan 0.000 0.475 66 N N 1.603 120.302 118.700 -0.000 0.000 2.422 66 N HA 0.367 5.109 4.740 0.004 0.000 0.264 66 N C 0.380 175.871 175.510 -0.032 0.000 1.063 66 N CA 0.114 53.158 53.050 -0.010 0.000 0.959 66 N CB 0.862 39.345 38.487 -0.006 0.000 1.087 66 N HN 0.872 nan 8.380 nan 0.000 0.483 67 D N 1.995 122.397 120.400 0.002 0.000 2.469 67 D HA 0.181 4.823 4.640 0.004 0.000 0.213 67 D C 1.129 177.458 176.300 0.049 0.000 1.135 67 D CA 0.280 54.295 54.000 0.026 0.000 0.834 67 D CB -0.378 40.499 40.800 0.129 0.000 1.009 67 D HN 0.632 nan 8.370 nan 0.000 0.507 68 G N 1.869 110.688 108.800 0.032 0.000 2.189 68 G HA2 -0.395 3.567 3.960 0.004 0.000 0.267 68 G HA3 -0.395 3.567 3.960 0.004 0.000 0.267 68 G C 0.768 175.690 174.900 0.037 0.000 0.975 68 G CA 0.887 46.004 45.100 0.027 0.000 0.644 68 G HN 0.645 nan 8.290 nan 0.000 0.537 69 K N -0.759 119.677 120.400 0.059 0.000 2.564 69 K HA 0.416 4.739 4.320 0.004 0.000 0.201 69 K C -0.088 176.554 176.600 0.070 0.000 1.086 69 K CA 0.089 56.416 56.287 0.066 0.000 1.062 69 K CB 0.590 33.140 32.500 0.083 0.000 0.849 69 K HN 0.145 nan 8.250 nan 0.000 0.529 70 T N 3.562 118.144 114.554 0.046 0.000 2.756 70 T HA 0.317 4.670 4.350 0.004 0.000 0.290 70 T C -2.715 171.972 174.700 -0.021 0.000 0.985 70 T CA -1.718 60.392 62.100 0.015 0.000 0.955 70 T CB 1.394 70.259 68.868 -0.006 0.000 0.930 70 T HN -0.000 nan 8.240 nan 0.000 0.451 71 P HA 0.217 nan 4.420 nan 0.000 0.262 71 P C 1.074 178.338 177.300 -0.060 0.000 1.199 71 P CA 0.618 63.699 63.100 -0.032 0.000 0.763 71 P CB 0.098 31.784 31.700 -0.023 0.000 0.790 72 G N 2.391 111.160 108.800 -0.053 0.000 2.187 72 G HA2 -0.195 3.767 3.960 0.004 0.000 0.261 72 G HA3 -0.195 3.767 3.960 0.004 0.000 0.261 72 G C 0.542 175.381 174.900 -0.102 0.000 1.000 72 G CA 0.052 45.113 45.100 -0.066 0.000 0.718 72 G HN 0.853 nan 8.290 nan 0.000 0.519 73 A N -1.150 121.603 122.820 -0.112 0.000 2.386 73 A HA 0.791 5.113 4.320 0.004 0.000 0.246 73 A C 0.921 178.433 177.584 -0.120 0.000 1.089 73 A CA 0.542 52.483 52.037 -0.160 0.000 0.790 73 A CB 0.727 19.649 19.000 -0.130 0.000 1.042 73 A HN 1.864 nan 8.150 nan 0.000 0.497 74 V N -1.436 118.391 119.914 -0.144 0.000 3.158 74 V HA 0.734 4.856 4.120 0.004 0.000 0.315 74 V C -0.342 175.710 176.094 -0.069 0.000 1.148 74 V CA -1.002 61.242 62.300 -0.093 0.000 1.042 74 V CB 2.071 33.839 31.823 -0.092 0.000 1.101 74 V HN 0.796 nan 8.190 nan 0.000 0.448 75 N N 0.239 118.922 118.700 -0.028 0.000 2.790 75 N HA 0.545 5.288 4.740 0.004 0.000 0.256 75 N C 0.462 176.006 175.510 0.056 0.000 1.409 75 N CA 0.243 53.308 53.050 0.024 0.000 0.799 75 N CB 1.266 39.767 38.487 0.023 0.000 1.170 75 N HN 0.993 nan 8.380 nan 0.000 0.507 76 A N 0.604 123.474 122.820 0.082 0.000 2.014 76 A HA -0.034 4.288 4.320 0.004 0.000 0.218 76 A C 1.772 179.499 177.584 0.237 0.000 1.163 76 A CA 0.839 52.968 52.037 0.153 0.000 0.652 76 A CB -0.225 18.868 19.000 0.155 0.000 0.808 76 A HN 0.649 nan 8.150 nan 0.000 0.449 77 c N -0.918 117.843 118.600 0.269 0.000 2.626 77 c HA 0.414 4.986 4.570 0.004 0.000 0.266 77 c C 1.866 176.022 174.090 0.111 0.000 1.317 77 c CA 0.013 56.459 56.329 0.194 0.000 1.716 77 c CB -1.328 41.303 42.510 0.202 0.000 1.819 77 c HN 0.972 nan 8.230 nan 0.000 0.578 78 G N 1.279 110.135 108.800 0.092 0.000 2.305 78 G HA2 -0.252 3.710 3.960 0.004 0.000 0.287 78 G HA3 -0.252 3.710 3.960 0.004 0.000 0.287 78 G C -0.327 174.598 174.900 0.043 0.000 1.036 78 G CA 0.335 45.468 45.100 0.055 0.000 0.887 78 G HN 0.563 nan 8.290 nan 0.000 0.505 79 L N -0.612 120.639 121.223 0.047 0.000 2.393 79 L HA 0.683 5.026 4.340 0.004 0.000 0.260 79 L C 0.579 177.448 176.870 -0.001 0.000 1.002 79 L CA -0.944 53.910 54.840 0.024 0.000 0.818 79 L CB 2.198 44.276 42.059 0.032 0.000 1.369 79 L HN 0.200 nan 8.230 nan 0.000 0.412 80 S N -0.288 115.397 115.700 -0.024 0.000 2.565 80 S HA 0.088 4.561 4.470 0.004 0.000 0.276 80 S C 1.081 175.610 174.600 -0.118 0.000 1.326 80 S CA -0.676 57.490 58.200 -0.058 0.000 1.045 80 S CB 0.965 64.138 63.200 -0.045 0.000 0.918 80 S HN 0.724 nan 8.310 nan 0.000 0.505 81 c N 3.611 122.068 118.600 -0.238 0.000 2.409 81 c HA -0.028 4.545 4.570 0.004 0.000 0.284 81 c C 3.003 176.839 174.090 -0.424 0.000 1.354 81 c CA 1.036 57.056 56.329 -0.515 0.000 1.787 81 c CB -1.918 39.877 42.510 -1.191 0.000 1.900 81 c HN 0.997 nan 8.230 nan 0.000 0.520 82 S N 1.000 116.566 115.700 -0.223 0.000 2.399 82 S HA -0.108 4.364 4.470 0.004 0.000 0.231 82 S C 2.021 176.595 174.600 -0.044 0.000 1.022 82 S CA 1.405 59.552 58.200 -0.088 0.000 0.983 82 S CB -0.240 62.937 63.200 -0.039 0.000 0.803 82 S HN 0.640 nan 8.310 nan 0.000 0.480 83 A N 0.972 123.763 122.820 -0.049 0.000 2.070 83 A HA 0.141 4.464 4.320 0.004 0.000 0.220 83 A C 1.843 179.428 177.584 0.002 0.000 1.159 83 A CA 0.964 52.992 52.037 -0.016 0.000 0.656 83 A CB -0.484 18.509 19.000 -0.011 0.000 0.800 83 A HN 0.606 nan 8.150 nan 0.000 0.453 84 L N -0.949 120.272 121.223 -0.003 0.000 2.611 84 L HA 0.220 4.562 4.340 0.004 0.000 0.229 84 L C 0.734 177.655 176.870 0.085 0.000 1.137 84 L CA 0.113 54.983 54.840 0.050 0.000 0.901 84 L CB -0.026 42.086 42.059 0.090 0.000 1.098 84 L HN 0.326 nan 8.230 nan 0.000 0.456 85 L N -0.697 120.569 121.223 0.071 0.000 3.014 85 L HA 0.235 4.577 4.340 0.004 0.000 0.263 85 L C 0.455 177.362 176.870 0.062 0.000 1.207 85 L CA -0.089 54.808 54.840 0.096 0.000 1.017 85 L CB 0.386 42.523 42.059 0.130 0.000 1.360 85 L HN 0.284 nan 8.230 nan 0.000 0.560 86 Q N -0.176 119.651 119.800 0.045 0.000 2.256 86 Q HA 0.087 4.430 4.340 0.004 0.000 0.232 86 Q C 0.041 176.070 176.000 0.047 0.000 0.965 86 Q CA -0.550 55.275 55.803 0.036 0.000 0.908 86 Q CB 1.508 30.261 28.738 0.025 0.000 1.209 86 Q HN 0.003 nan 8.270 nan 0.000 0.489 87 D N 0.178 120.600 120.400 0.037 0.000 2.137 87 D HA -0.091 4.551 4.640 0.004 0.000 0.202 87 D C 0.217 176.569 176.300 0.087 0.000 0.970 87 D CA 0.864 54.889 54.000 0.042 0.000 0.837 87 D CB 0.073 40.865 40.800 -0.013 0.000 0.981 87 D HN 0.363 nan 8.370 nan 0.000 0.475 88 N N 1.139 119.873 118.700 0.056 0.000 2.497 88 N HA 0.005 4.748 4.740 0.004 0.000 0.268 88 N C 0.980 176.522 175.510 0.054 0.000 1.171 88 N CA -0.019 53.069 53.050 0.064 0.000 0.948 88 N CB 0.948 39.452 38.487 0.027 0.000 1.069 88 N HN 0.122 nan 8.380 nan 0.000 0.460 89 I N 1.253 121.851 120.570 0.048 0.000 3.883 89 I HA 0.183 4.355 4.170 0.004 0.000 0.326 89 I C 1.758 177.848 176.117 -0.046 0.000 1.283 89 I CA -0.236 61.045 61.300 -0.032 0.000 1.161 89 I CB 0.003 37.909 38.000 -0.156 0.000 1.012 89 I HN 0.372 nan 8.210 nan 0.000 0.421 90 A N 2.392 125.193 122.820 -0.032 0.000 1.896 90 A HA -0.293 4.029 4.320 0.004 0.000 0.220 90 A C 1.951 179.510 177.584 -0.042 0.000 1.206 90 A CA 2.666 54.676 52.037 -0.045 0.000 0.647 90 A CB -0.815 18.167 19.000 -0.030 0.000 0.828 90 A HN 0.528 nan 8.150 nan 0.000 0.455 91 D N -0.404 119.984 120.400 -0.020 0.000 2.117 91 D HA -0.009 4.633 4.640 0.004 0.000 0.198 91 D C 2.245 178.547 176.300 0.003 0.000 0.982 91 D CA 1.468 55.462 54.000 -0.009 0.000 0.828 91 D CB -0.495 40.306 40.800 0.002 0.000 0.967 91 D HN 0.468 nan 8.370 nan 0.000 0.464 92 A N 0.665 123.495 122.820 0.017 0.000 1.972 92 A HA -0.113 4.210 4.320 0.004 0.000 0.219 92 A C 2.505 180.151 177.584 0.104 0.000 1.169 92 A CA 0.952 53.035 52.037 0.077 0.000 0.635 92 A CB -0.593 18.434 19.000 0.045 0.000 0.810 92 A HN 0.142 nan 8.150 nan 0.000 0.446 93 V N -0.416 119.501 119.914 0.006 0.000 2.453 93 V HA -0.175 3.947 4.120 0.004 0.000 0.247 93 V C 2.994 178.955 176.094 -0.221 0.000 1.048 93 V CA 1.712 63.935 62.300 -0.128 0.000 1.049 93 V CB -0.884 30.819 31.823 -0.200 0.000 0.672 93 V HN 0.603 nan 8.190 nan 0.000 0.457 94 A N -1.410 121.326 122.820 -0.140 0.000 1.969 94 A HA -0.260 4.062 4.320 0.004 0.000 0.218 94 A C 2.372 179.898 177.584 -0.098 0.000 1.169 94 A CA 1.922 53.879 52.037 -0.133 0.000 0.635 94 A CB -1.017 17.940 19.000 -0.071 0.000 0.810 94 A HN 0.594 nan 8.150 nan 0.000 0.445 95 c N -0.941 117.631 118.600 -0.047 0.000 2.466 95 c HA 0.220 4.792 4.570 0.004 0.000 0.278 95 c C 3.168 177.204 174.090 -0.090 0.000 1.288 95 c CA 0.947 57.264 56.329 -0.019 0.000 1.722 95 c CB -1.225 41.315 42.510 0.050 0.000 2.017 95 c HN 0.670 nan 8.230 nan 0.000 0.488 96 A N 0.555 123.323 122.820 -0.086 0.000 1.908 96 A HA -0.196 4.127 4.320 0.004 0.000 0.218 96 A C 2.199 179.745 177.584 -0.064 0.000 1.181 96 A CA 1.899 53.877 52.037 -0.099 0.000 0.627 96 A CB -0.581 18.128 19.000 -0.486 0.000 0.818 96 A HN 0.757 nan 8.150 nan 0.000 0.445 97 K N -0.959 119.296 120.400 -0.242 0.000 2.026 97 K HA -0.189 4.133 4.320 0.004 0.000 0.208 97 K C 2.334 178.952 176.600 0.031 0.000 1.048 97 K CA 1.593 57.723 56.287 -0.261 0.000 0.929 97 K CB -0.181 31.892 32.500 -0.713 0.000 0.713 97 K HN 0.354 nan 8.250 nan 0.000 0.439 98 R N 1.458 121.939 120.500 -0.032 0.000 2.091 98 R HA -0.126 4.216 4.340 0.004 0.000 0.238 98 R C 1.896 178.154 176.300 -0.069 0.000 1.136 98 R CA 1.411 57.523 56.100 0.021 0.000 0.959 98 R CB -0.757 29.573 30.300 0.050 0.000 0.856 98 R HN -0.011 nan 8.270 nan 0.000 0.437 99 V N 0.599 120.308 119.914 -0.341 0.000 2.287 99 V HA -0.239 3.883 4.120 0.004 0.000 0.248 99 V C 2.256 178.197 176.094 -0.255 0.000 1.053 99 V CA 1.871 63.749 62.300 -0.704 0.000 1.027 99 V CB -0.684 30.513 31.823 -1.043 0.000 0.646 99 V HN 0.475 nan 8.190 nan 0.000 0.447 100 V N -1.600 118.302 119.914 -0.019 0.000 3.380 100 V HA -0.011 4.111 4.120 0.004 0.000 0.268 100 V C 2.162 178.295 176.094 0.066 0.000 1.168 100 V CA 1.248 63.580 62.300 0.053 0.000 1.156 100 V CB -1.030 30.895 31.823 0.171 0.000 0.785 100 V HN 0.397 nan 8.190 nan 0.000 0.487 101 R N 0.323 120.882 120.500 0.098 0.000 2.236 101 R HA 0.068 4.411 4.340 0.004 0.000 0.208 101 R C 0.307 176.632 176.300 0.042 0.000 1.036 101 R CA 0.523 56.671 56.100 0.080 0.000 1.001 101 R CB -0.089 30.280 30.300 0.115 0.000 0.896 101 R HN 0.546 nan 8.270 nan 0.000 0.464 102 D N -0.111 120.313 120.400 0.040 0.000 2.358 102 D HA 0.048 4.690 4.640 0.004 0.000 0.244 102 D C -1.302 174.989 176.300 -0.014 0.000 1.163 102 D CA -1.918 52.102 54.000 0.034 0.000 0.945 102 D CB 0.591 41.445 40.800 0.090 0.000 1.152 102 D HN -0.159 nan 8.370 nan 0.000 0.451 103 P HA -0.244 nan 4.420 nan 0.000 0.218 103 P C 0.984 178.252 177.300 -0.053 0.000 1.154 103 P CA 1.560 64.638 63.100 -0.036 0.000 0.872 103 P CB 0.342 32.023 31.700 -0.033 0.000 0.790 104 Q N -1.059 118.701 119.800 -0.066 0.000 2.172 104 Q HA 0.060 4.402 4.340 0.004 0.000 0.200 104 Q C 1.508 177.433 176.000 -0.124 0.000 0.964 104 Q CA 0.919 56.671 55.803 -0.085 0.000 0.855 104 Q CB -0.360 28.321 28.738 -0.095 0.000 0.918 104 Q HN 0.305 nan 8.270 nan 0.000 0.444 105 G N 1.054 109.776 108.800 -0.130 0.000 2.527 105 G HA2 -0.366 3.596 3.960 0.004 0.000 0.268 105 G HA3 -0.366 3.596 3.960 0.004 0.000 0.268 105 G C 0.430 175.189 174.900 -0.234 0.000 1.175 105 G CA 0.106 45.105 45.100 -0.167 0.000 0.962 105 G HN 0.340 nan 8.290 nan 0.000 0.560 106 I N 1.930 122.252 120.570 -0.414 0.000 3.001 106 I HA 0.124 4.297 4.170 0.004 0.000 0.268 106 I C 2.481 178.288 176.117 -0.516 0.000 1.267 106 I CA 1.409 62.341 61.300 -0.612 0.000 1.472 106 I CB -0.247 37.001 38.000 -1.254 0.000 1.089 106 I HN 0.463 nan 8.210 nan 0.000 0.468 107 R N 0.146 120.424 120.500 -0.369 0.000 2.339 107 R HA 0.065 4.408 4.340 0.004 0.000 0.199 107 R C 2.197 178.491 176.300 -0.009 0.000 1.018 107 R CA 0.698 56.755 56.100 -0.072 0.000 1.036 107 R CB -0.327 29.962 30.300 -0.018 0.000 0.899 107 R HN 0.425 nan 8.270 nan 0.000 0.473 108 A N 0.623 123.359 122.820 -0.140 0.000 2.024 108 A HA -0.127 4.195 4.320 0.004 0.000 0.220 108 A C 0.341 177.763 177.584 -0.270 0.000 1.164 108 A CA 0.629 52.486 52.037 -0.300 0.000 0.643 108 A CB -0.134 18.480 19.000 -0.644 0.000 0.806 108 A HN 0.293 nan 8.150 nan 0.000 0.451 109 W N 0.297 121.611 121.300 0.023 0.000 2.308 109 W HA 0.385 5.047 4.660 0.003 0.000 0.311 109 W C 0.647 177.264 176.519 0.164 0.000 1.088 109 W CA -0.808 56.600 57.345 0.105 0.000 1.309 109 W CB 1.028 30.561 29.460 0.121 0.000 1.229 109 W HN 0.003 nan 8.180 nan 0.000 0.427 110 V N 3.668 123.758 119.914 0.293 0.000 2.392 110 V HA -0.335 3.787 4.120 0.004 0.000 0.249 110 V C 2.360 178.579 176.094 0.208 0.000 1.059 110 V CA 2.495 64.921 62.300 0.210 0.000 1.051 110 V CB -1.150 30.752 31.823 0.131 0.000 0.658 110 V HN 0.706 nan 8.190 nan 0.000 0.455 111 A N -0.792 122.177 122.820 0.248 0.000 1.978 111 A HA -0.300 4.023 4.320 0.004 0.000 0.220 111 A C 1.937 179.601 177.584 0.134 0.000 1.170 111 A CA 2.081 54.216 52.037 0.163 0.000 0.636 111 A CB -0.889 18.248 19.000 0.228 0.000 0.810 111 A HN 0.765 nan 8.150 nan 0.000 0.448 112 W N 0.573 121.934 121.300 0.102 0.000 2.379 112 W HA -0.173 4.490 4.660 0.004 0.000 0.307 112 W C 2.295 178.813 176.519 -0.001 0.000 1.200 112 W CA 1.959 59.327 57.345 0.038 0.000 1.297 112 W CB -0.153 29.343 29.460 0.061 0.000 1.140 112 W HN 0.254 nan 8.180 nan 0.000 0.507 113 R N 0.226 120.854 120.500 0.214 0.000 2.120 113 R HA -0.173 4.170 4.340 0.004 0.000 0.234 113 R C 1.927 178.115 176.300 -0.187 0.000 1.123 113 R CA 1.778 57.875 56.100 -0.005 0.000 0.975 113 R CB -0.639 29.762 30.300 0.168 0.000 0.866 113 R HN 0.201 nan 8.270 nan 0.000 0.446 114 N N 0.246 118.859 118.700 -0.145 0.000 2.109 114 N HA -0.079 4.663 4.740 0.004 0.000 0.188 114 N C 1.218 176.525 175.510 -0.338 0.000 1.034 114 N CA 1.202 54.130 53.050 -0.203 0.000 0.846 114 N CB 0.054 38.441 38.487 -0.167 0.000 1.010 114 N HN 0.179 nan 8.380 nan 0.000 0.425 115 R N -0.809 119.426 120.500 -0.442 0.000 2.397 115 R HA 0.362 4.704 4.340 0.004 0.000 0.241 115 R C 0.683 176.729 176.300 -0.423 0.000 0.914 115 R CA 0.094 55.836 56.100 -0.597 0.000 1.071 115 R CB -0.251 29.263 30.300 -1.309 0.000 1.116 115 R HN 0.268 nan 8.270 nan 0.000 0.524 116 c N -0.236 118.029 118.600 -0.558 0.000 3.276 116 c HA 0.182 4.754 4.570 0.004 0.000 0.512 116 c C 1.119 174.706 174.090 -0.840 0.000 1.376 116 c CA -0.374 55.578 56.329 -0.628 0.000 2.319 116 c CB 0.265 42.286 42.510 -0.816 0.000 3.330 116 c HN 0.415 nan 8.230 nan 0.000 0.596 117 Q N 2.226 121.278 119.800 -1.246 0.000 2.330 117 Q HA 0.064 4.406 4.340 0.004 0.000 0.279 117 Q C -0.065 175.689 176.000 -0.409 0.000 1.024 117 Q CA 0.804 56.000 55.803 -1.011 0.000 0.900 117 Q CB -0.041 28.162 28.738 -0.892 0.000 1.221 117 Q HN 0.661 nan 8.270 nan 0.000 0.396 118 N N 1.789 120.357 118.700 -0.220 0.000 2.708 118 N HA -0.239 4.504 4.740 0.004 0.000 0.249 118 N C -0.981 174.468 175.510 -0.102 0.000 1.097 118 N CA 0.528 53.513 53.050 -0.108 0.000 0.710 118 N CB -0.407 38.029 38.487 -0.086 0.000 1.032 118 N HN 0.553 nan 8.380 nan 0.000 0.551 119 R N 0.177 120.609 120.500 -0.114 0.000 2.902 119 R HA 0.291 4.633 4.340 0.004 0.000 0.258 119 R C -0.663 175.633 176.300 -0.007 0.000 1.071 119 R CA -0.829 55.231 56.100 -0.067 0.000 1.024 119 R CB 0.813 31.061 30.300 -0.088 0.000 1.184 119 R HN -0.024 nan 8.270 nan 0.000 0.492 120 D N 2.117 122.527 120.400 0.016 0.000 2.393 120 D HA 0.084 4.727 4.640 0.004 0.000 0.232 120 D C 0.756 177.104 176.300 0.080 0.000 1.192 120 D CA -0.092 53.928 54.000 0.034 0.000 0.882 120 D CB 1.093 41.899 40.800 0.011 0.000 1.038 120 D HN 0.374 nan 8.370 nan 0.000 0.499 121 V N 1.921 121.917 119.914 0.137 0.000 3.621 121 V HA 0.208 4.330 4.120 0.004 0.000 0.285 121 V C 2.049 178.282 176.094 0.232 0.000 1.346 121 V CA -0.123 62.354 62.300 0.294 0.000 1.104 121 V CB -0.311 31.725 31.823 0.355 0.000 0.913 121 V HN 0.275 nan 8.190 nan 0.000 0.432 122 R N 2.027 122.591 120.500 0.106 0.000 2.119 122 R HA -0.262 4.080 4.340 0.004 0.000 0.246 122 R C 2.463 178.786 176.300 0.040 0.000 1.146 122 R CA 2.534 58.679 56.100 0.075 0.000 0.962 122 R CB -0.515 29.808 30.300 0.038 0.000 0.863 122 R HN 0.881 nan 8.270 nan 0.000 0.442 123 Q N -0.521 119.242 119.800 -0.061 0.000 2.308 123 Q HA -0.233 4.109 4.340 0.004 0.000 0.209 123 Q C 1.122 177.025 176.000 -0.163 0.000 0.985 123 Q CA 1.764 57.473 55.803 -0.157 0.000 0.881 123 Q CB -0.416 28.156 28.738 -0.277 0.000 0.917 123 Q HN 0.461 nan 8.270 nan 0.000 0.443 124 Y N 0.864 121.212 120.300 0.080 0.000 2.314 124 Y HA -0.047 4.505 4.550 0.003 0.000 0.293 124 Y C 2.321 178.260 175.900 0.065 0.000 1.129 124 Y CA 1.080 59.236 58.100 0.093 0.000 1.201 124 Y CB 0.263 38.799 38.460 0.127 0.000 0.999 124 Y HN 0.234 nan 8.280 nan 0.000 0.541 125 V N -3.492 116.532 119.914 0.185 0.000 3.643 125 V HA 0.163 4.285 4.120 0.004 0.000 0.280 125 V C 0.396 176.532 176.094 0.070 0.000 1.351 125 V CA -0.243 62.127 62.300 0.117 0.000 1.073 125 V CB -0.245 31.647 31.823 0.116 0.000 0.863 125 V HN -0.027 nan 8.190 nan 0.000 0.436 126 Q N 2.051 121.883 119.800 0.053 0.000 2.274 126 Q HA 0.386 4.728 4.340 0.004 0.000 0.280 126 Q C 1.403 177.419 176.000 0.026 0.000 1.047 126 Q CA 1.298 57.120 55.803 0.032 0.000 0.907 126 Q CB 0.325 29.072 28.738 0.015 0.000 1.171 126 Q HN 0.976 nan 8.270 nan 0.000 0.381 127 G N 1.790 110.604 108.800 0.023 0.000 2.179 127 G HA2 -0.316 3.647 3.960 0.004 0.000 0.260 127 G HA3 -0.316 3.647 3.960 0.004 0.000 0.260 127 G C 0.712 175.624 174.900 0.020 0.000 0.977 127 G CA 0.185 45.296 45.100 0.019 0.000 0.641 127 G HN 0.658 nan 8.290 nan 0.000 0.533 128 c N 0.658 119.273 118.600 0.025 0.000 2.697 128 c HA 0.542 5.115 4.570 0.004 0.000 0.267 128 c C 2.370 176.472 174.090 0.019 0.000 1.278 128 c CA 0.559 56.901 56.329 0.022 0.000 1.708 128 c CB -0.928 41.597 42.510 0.026 0.000 1.860 128 c HN 2.042 nan 8.230 nan 0.000 0.589 129 G N 1.338 110.150 108.800 0.020 0.000 2.153 129 G HA2 -0.207 3.755 3.960 0.004 0.000 0.252 129 G HA3 -0.207 3.755 3.960 0.004 0.000 0.252 129 G C 0.197 175.109 174.900 0.020 0.000 0.994 129 G CA 0.680 45.791 45.100 0.018 0.000 0.698 129 G HN 0.832 nan 8.290 nan 0.000 0.521 130 V N 0.000 119.930 119.914 0.026 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.318 62.300 0.029 0.000 1.235 130 V CB 0.000 31.844 31.823 0.034 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556