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 2hef_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNAA 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 0.000 176.560 176.600 -0.067 0.000 0.988 1 K CA 0.000 56.219 56.287 -0.113 0.000 0.838 1 K CB 0.000 32.348 32.500 -0.254 0.000 1.064 2 V N 5.014 124.883 119.914 -0.076 0.000 2.311 2 V HA 0.395 4.517 4.120 0.004 0.000 0.275 2 V C -0.245 175.847 176.094 -0.003 0.000 1.022 2 V CA -0.582 61.733 62.300 0.025 0.000 0.830 2 V CB 0.133 31.974 31.823 0.030 0.000 1.012 2 V HN 0.564 nan 8.190 nan 0.000 0.452 3 F N 2.528 122.485 119.950 0.012 0.000 2.506 3 F HA 0.228 4.757 4.527 0.003 0.000 0.351 3 F C 1.249 177.020 175.800 -0.047 0.000 1.136 3 F CA 0.197 58.169 58.000 -0.046 0.000 1.298 3 F CB 0.611 39.536 39.000 -0.126 0.000 1.145 3 F HN 0.461 nan 8.300 nan 0.000 0.593 4 E N 1.893 122.159 120.200 0.110 0.000 2.283 4 E HA 0.176 4.528 4.350 0.004 0.000 0.271 4 E C 0.935 177.487 176.600 -0.080 0.000 1.031 4 E CA -0.657 55.768 56.400 0.041 0.000 0.868 4 E CB 1.305 31.017 29.700 0.020 0.000 1.094 4 E HN 0.569 nan 8.360 nan 0.000 0.401 5 R N 1.346 121.768 120.500 -0.131 0.000 2.122 5 R HA -0.230 4.112 4.340 0.004 0.000 0.236 5 R C 1.885 178.074 176.300 -0.185 0.000 1.129 5 R CA 2.454 58.389 56.100 -0.275 0.000 0.925 5 R CB -0.484 29.790 30.300 -0.044 0.000 0.850 5 R HN 0.660 nan 8.270 nan 0.000 0.431 6 c N 0.481 119.038 118.600 -0.072 0.000 2.435 6 c HA -0.036 4.537 4.570 0.004 0.000 0.279 6 c C 2.538 176.607 174.090 -0.035 0.000 1.321 6 c CA 0.725 57.028 56.329 -0.043 0.000 1.752 6 c CB -0.894 41.608 42.510 -0.014 0.000 1.959 6 c HN 0.664 nan 8.230 nan 0.000 0.500 7 E N 0.752 120.947 120.200 -0.008 0.000 2.038 7 E HA -0.253 4.099 4.350 0.004 0.000 0.195 7 E C 2.066 178.693 176.600 0.046 0.000 1.000 7 E CA 1.250 57.684 56.400 0.056 0.000 0.803 7 E CB -0.227 29.546 29.700 0.121 0.000 0.750 7 E HN 0.497 nan 8.360 nan 0.000 0.448 8 L N 0.956 122.150 121.223 -0.049 0.000 2.046 8 L HA -0.121 4.222 4.340 0.004 0.000 0.208 8 L C 2.319 179.038 176.870 -0.252 0.000 1.077 8 L CA 2.199 56.829 54.840 -0.349 0.000 0.747 8 L CB -0.736 40.954 42.059 -0.614 0.000 0.896 8 L HN 0.215 nan 8.230 nan 0.000 0.432 9 A N -0.404 122.317 122.820 -0.167 0.000 1.883 9 A HA -0.245 4.078 4.320 0.004 0.000 0.217 9 A C 2.428 179.976 177.584 -0.061 0.000 1.186 9 A CA 1.975 53.960 52.037 -0.087 0.000 0.624 9 A CB -0.579 18.398 19.000 -0.039 0.000 0.822 9 A HN 0.509 nan 8.150 nan 0.000 0.444 10 R N -1.157 119.315 120.500 -0.046 0.000 2.092 10 R HA -0.077 4.266 4.340 0.004 0.000 0.231 10 R C 2.275 178.552 176.300 -0.038 0.000 1.119 10 R CA 1.711 57.795 56.100 -0.027 0.000 0.970 10 R CB -0.696 29.599 30.300 -0.008 0.000 0.864 10 R HN 0.543 nan 8.270 nan 0.000 0.440 11 T N 1.717 116.237 114.554 -0.056 0.000 2.708 11 T HA -0.068 4.284 4.350 0.004 0.000 0.266 11 T C 1.898 176.533 174.700 -0.109 0.000 1.037 11 T CA 1.000 63.060 62.100 -0.066 0.000 1.146 11 T CB -0.125 68.700 68.868 -0.071 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.631 121.764 121.223 -0.151 0.000 2.083 12 L HA -0.091 4.251 4.340 0.004 0.000 0.209 12 L C 2.682 179.477 176.870 -0.125 0.000 1.083 12 L CA 1.360 56.101 54.840 -0.164 0.000 0.752 12 L CB -0.486 41.476 42.059 -0.162 0.000 0.899 12 L HN 0.232 nan 8.230 nan 0.000 0.433 13 K N 0.445 120.801 120.400 -0.072 0.000 2.097 13 K HA -0.211 4.111 4.320 0.004 0.000 0.205 13 K C 2.319 178.895 176.600 -0.041 0.000 1.050 13 K CA 1.190 57.453 56.287 -0.039 0.000 0.938 13 K CB 0.028 32.521 32.500 -0.012 0.000 0.718 13 K HN 0.078 nan 8.250 nan 0.000 0.442 14 R N 0.390 120.864 120.500 -0.044 0.000 2.115 14 R HA -0.004 4.338 4.340 0.004 0.000 0.230 14 R C 1.739 178.009 176.300 -0.051 0.000 1.111 14 R CA 0.965 57.043 56.100 -0.036 0.000 0.976 14 R CB -0.025 30.259 30.300 -0.027 0.000 0.870 14 R HN 0.211 nan 8.270 nan 0.000 0.445 15 L N -0.117 121.057 121.223 -0.082 0.000 2.599 15 L HA 0.188 4.530 4.340 0.004 0.000 0.230 15 L C 0.849 177.639 176.870 -0.133 0.000 1.141 15 L CA 0.450 55.225 54.840 -0.110 0.000 0.877 15 L CB 0.121 42.094 42.059 -0.143 0.000 1.009 15 L HN 0.505 nan 8.230 nan 0.000 0.447 16 G N -0.051 108.692 108.800 -0.095 0.000 2.225 16 G HA2 -0.273 3.690 3.960 0.004 0.000 0.264 16 G HA3 -0.273 3.690 3.960 0.004 0.000 0.264 16 G C 0.699 175.550 174.900 -0.082 0.000 1.060 16 G CA 0.143 45.207 45.100 -0.060 0.000 0.833 16 G HN 0.153 nan 8.290 nan 0.000 0.498 17 M N -0.141 119.365 119.600 -0.157 0.000 2.514 17 M HA 0.137 4.619 4.480 0.004 0.000 0.258 17 M C 0.888 177.241 176.300 0.087 0.000 1.119 17 M CA 0.152 55.307 55.300 -0.242 0.000 1.111 17 M CB -0.390 31.820 32.600 -0.649 0.000 1.390 17 M HN 0.294 nan 8.290 nan 0.000 0.475 18 D N 1.116 121.574 120.400 0.097 0.000 2.363 18 D HA 0.310 4.952 4.640 0.004 0.000 0.263 18 D C 1.204 177.611 176.300 0.178 0.000 1.258 18 D CA 1.350 55.447 54.000 0.163 0.000 0.907 18 D CB 0.206 41.065 40.800 0.099 0.000 1.107 18 D HN 0.562 nan 8.370 nan 0.000 0.495 19 G N 3.574 112.504 108.800 0.216 0.000 2.159 19 G HA2 -0.335 3.628 3.960 0.004 0.000 0.256 19 G HA3 -0.335 3.628 3.960 0.004 0.000 0.256 19 G C 0.263 175.262 174.900 0.164 0.000 0.977 19 G CA 0.155 45.343 45.100 0.146 0.000 0.652 19 G HN 0.597 nan 8.290 nan 0.000 0.531 20 Y N 2.532 122.939 120.300 0.179 0.000 2.677 20 Y HA 0.346 4.899 4.550 0.004 0.000 0.335 20 Y C 1.484 177.465 175.900 0.134 0.000 1.162 20 Y CA 0.442 58.634 58.100 0.154 0.000 1.483 20 Y CB 0.322 38.885 38.460 0.173 0.000 1.209 20 Y HN 0.349 nan 8.280 nan 0.000 0.528 21 R N 4.038 124.258 120.500 -0.466 0.000 3.516 21 R HA -0.207 4.136 4.340 0.004 0.000 0.271 21 R C 1.001 177.212 176.300 -0.148 0.000 1.098 21 R CA 0.947 56.850 56.100 -0.329 0.000 0.732 21 R CB -2.250 27.868 30.300 -0.303 0.000 1.152 21 R HN 1.424 nan 8.270 nan 0.000 0.455 22 G N -0.571 108.173 108.800 -0.095 0.000 2.162 22 G HA2 -0.328 3.634 3.960 0.004 0.000 0.260 22 G HA3 -0.328 3.634 3.960 0.004 0.000 0.260 22 G C 0.255 175.115 174.900 -0.066 0.000 0.976 22 G CA 0.361 45.422 45.100 -0.065 0.000 0.655 22 G HN 0.424 nan 8.290 nan 0.000 0.533 23 I N 2.547 123.086 120.570 -0.052 0.000 2.297 23 I HA 0.393 4.566 4.170 0.004 0.000 0.291 23 I C 1.182 177.297 176.117 -0.004 0.000 1.033 23 I CA -0.230 60.972 61.300 -0.163 0.000 1.253 23 I CB 1.430 39.140 38.000 -0.484 0.000 1.396 23 I HN 0.317 nan 8.210 nan 0.000 0.476 24 S N 5.575 121.269 115.700 -0.009 0.000 2.576 24 S HA 0.068 4.541 4.470 0.004 0.000 0.272 24 S C 1.021 175.734 174.600 0.189 0.000 1.352 24 S CA -0.619 57.637 58.200 0.094 0.000 1.021 24 S CB 1.114 64.362 63.200 0.079 0.000 0.887 24 S HN 0.613 nan 8.310 nan 0.000 0.542 25 L N 2.559 123.924 121.223 0.237 0.000 2.042 25 L HA -0.003 4.339 4.340 0.004 0.000 0.210 25 L C 2.656 179.672 176.870 0.245 0.000 1.076 25 L CA 2.468 57.480 54.840 0.286 0.000 0.749 25 L CB -1.598 40.562 42.059 0.169 0.000 0.893 25 L HN 0.970 nan 8.230 nan 0.000 0.432 26 A N -0.858 122.073 122.820 0.185 0.000 2.019 26 A HA -0.211 4.111 4.320 0.004 0.000 0.219 26 A C 2.112 179.791 177.584 0.158 0.000 1.164 26 A CA 1.795 53.951 52.037 0.198 0.000 0.644 26 A CB -0.720 18.407 19.000 0.211 0.000 0.805 26 A HN 0.639 nan 8.150 nan 0.000 0.449 27 N N -1.192 117.579 118.700 0.119 0.000 2.216 27 N HA -0.143 4.600 4.740 0.004 0.000 0.183 27 N C 1.579 177.101 175.510 0.020 0.000 1.017 27 N CA 1.238 54.345 53.050 0.095 0.000 0.861 27 N CB -0.322 38.169 38.487 0.006 0.000 0.986 27 N HN 0.779 nan 8.380 nan 0.000 0.428 28 W N 1.159 122.462 121.300 0.005 0.000 2.388 28 W HA 0.033 4.695 4.660 0.003 0.000 0.294 28 W C 2.385 178.922 176.519 0.030 0.000 1.212 28 W CA 0.158 57.477 57.345 -0.044 0.000 1.271 28 W CB -0.098 29.324 29.460 -0.062 0.000 1.126 28 W HN -0.005 nan 8.180 nan 0.000 0.535 29 M N -0.869 118.876 119.600 0.242 0.000 2.132 29 M HA -0.183 4.300 4.480 0.004 0.000 0.263 29 M C 2.210 178.473 176.300 -0.062 0.000 1.065 29 M CA 1.191 56.575 55.300 0.142 0.000 1.122 29 M CB -1.906 30.786 32.600 0.154 0.000 1.365 29 M HN 0.191 nan 8.290 nan 0.000 0.411 30 c N 0.690 119.083 118.600 -0.345 0.000 2.429 30 c HA -0.155 4.418 4.570 0.004 0.000 0.277 30 c C 2.809 176.850 174.090 -0.082 0.000 1.262 30 c CA 0.817 56.748 56.329 -0.663 0.000 1.733 30 c CB -1.246 40.959 42.510 -0.509 0.000 2.010 30 c HN 0.518 nan 8.230 nan 0.000 0.483 31 L N 2.116 123.381 121.223 0.069 0.000 1.994 31 L HA 0.049 4.391 4.340 0.004 0.000 0.208 31 L C 2.686 179.599 176.870 0.071 0.000 1.071 31 L CA 2.727 57.623 54.840 0.093 0.000 0.745 31 L CB -1.076 40.953 42.059 -0.049 0.000 0.892 31 L HN 0.343 nan 8.230 nan 0.000 0.431 32 A N -0.394 122.510 122.820 0.140 0.000 1.908 32 A HA -0.281 4.042 4.320 0.004 0.000 0.218 32 A C 2.318 179.837 177.584 -0.107 0.000 1.181 32 A CA 2.092 54.161 52.037 0.054 0.000 0.627 32 A CB -0.692 18.362 19.000 0.090 0.000 0.818 32 A HN 0.533 nan 8.150 nan 0.000 0.445 33 K N -0.765 119.501 120.400 -0.224 0.000 2.009 33 K HA -0.193 4.130 4.320 0.004 0.000 0.210 33 K C 1.604 177.796 176.600 -0.680 0.000 1.049 33 K CA 2.128 57.954 56.287 -0.768 0.000 0.929 33 K CB -0.695 31.400 32.500 -0.676 0.000 0.714 33 K HN 0.619 nan 8.250 nan 0.000 0.440 34 W N 1.049 122.256 121.300 -0.155 0.000 2.476 34 W HA 0.048 4.709 4.660 0.002 0.000 0.281 34 W C 2.154 178.637 176.519 -0.059 0.000 1.230 34 W CA 0.344 57.635 57.345 -0.090 0.000 1.287 34 W CB 0.159 29.584 29.460 -0.059 0.000 1.108 34 W HN 0.124 nan 8.180 nan 0.000 0.567 35 E N -0.229 120.032 120.200 0.103 0.000 2.046 35 E HA -0.118 4.234 4.350 0.004 0.000 0.190 35 E C 1.976 178.595 176.600 0.032 0.000 0.982 35 E CA 1.880 58.334 56.400 0.088 0.000 0.800 35 E CB -0.483 29.255 29.700 0.063 0.000 0.756 35 E HN 0.331 nan 8.360 nan 0.000 0.449 36 S N -2.519 113.148 115.700 -0.054 0.000 2.744 36 S HA 0.327 4.799 4.470 0.004 0.000 0.265 36 S C 1.277 175.798 174.600 -0.132 0.000 1.065 36 S CA 0.445 58.608 58.200 -0.062 0.000 1.191 36 S CB 1.068 64.242 63.200 -0.043 0.000 1.150 36 S HN 0.246 nan 8.310 nan 0.000 0.646 37 G N 1.513 110.135 108.800 -0.295 0.000 2.198 37 G HA2 -0.316 3.647 3.960 0.004 0.000 0.257 37 G HA3 -0.316 3.647 3.960 0.004 0.000 0.257 37 G C 0.248 174.964 174.900 -0.307 0.000 1.042 37 G CA 0.007 44.842 45.100 -0.441 0.000 0.791 37 G HN 1.007 nan 8.290 nan 0.000 0.502 38 Y N -3.102 117.146 120.300 -0.086 0.000 3.929 38 Y HA -0.252 4.301 4.550 0.005 0.000 0.225 38 Y C 0.945 176.870 175.900 0.040 0.000 1.200 38 Y CA 0.442 58.514 58.100 -0.047 0.000 1.791 38 Y CB -1.755 36.713 38.460 0.014 0.000 1.561 38 Y HN 0.574 nan 8.280 nan 0.000 0.657 39 N N 1.186 119.947 118.700 0.101 0.000 2.444 39 N HA 0.201 4.944 4.740 0.004 0.000 0.262 39 N C 0.861 176.410 175.510 0.065 0.000 0.974 39 N CA 0.243 53.343 53.050 0.084 0.000 0.933 39 N CB 1.298 39.806 38.487 0.035 0.000 1.137 39 N HN 0.217 nan 8.380 nan 0.000 0.498 40 T N 1.246 115.858 114.554 0.097 0.000 2.962 40 T HA -0.153 4.200 4.350 0.004 0.000 0.270 40 T C 1.290 176.034 174.700 0.072 0.000 1.088 40 T CA 0.996 63.144 62.100 0.079 0.000 1.127 40 T CB -0.090 68.847 68.868 0.115 0.000 0.883 40 T HN 0.662 nan 8.240 nan 0.000 0.493 41 R N 1.399 121.937 120.500 0.063 0.000 2.359 41 R HA 0.641 4.983 4.340 0.004 0.000 0.231 41 R C 0.743 177.087 176.300 0.072 0.000 0.913 41 R CA 0.059 56.201 56.100 0.071 0.000 1.075 41 R CB -0.355 29.976 30.300 0.051 0.000 1.087 41 R HN 0.295 nan 8.270 nan 0.000 0.515 42 A N 1.423 124.280 122.820 0.061 0.000 2.524 42 A HA 0.338 4.661 4.320 0.004 0.000 0.250 42 A C 0.104 177.719 177.584 0.052 0.000 1.078 42 A CA 0.391 52.457 52.037 0.048 0.000 0.761 42 A CB -0.013 19.008 19.000 0.035 0.000 1.012 42 A HN 0.533 nan 8.150 nan 0.000 0.500 43 T N 0.213 114.778 114.554 0.019 0.000 2.893 43 T HA 0.660 5.012 4.350 0.004 0.000 0.293 43 T C -0.831 173.843 174.700 -0.044 0.000 1.027 43 T CA -0.875 61.191 62.100 -0.056 0.000 0.988 43 T CB 1.514 70.342 68.868 -0.068 0.000 1.043 43 T HN 0.540 nan 8.240 nan 0.000 0.461 44 N N 0.821 119.472 118.700 -0.082 0.000 2.533 44 N HA 0.349 5.092 4.740 0.004 0.000 0.289 44 N C -1.916 173.600 175.510 0.009 0.000 1.103 44 N CA -0.631 52.415 53.050 -0.006 0.000 0.877 44 N CB 1.432 39.931 38.487 0.019 0.000 1.419 44 N HN 0.783 nan 8.380 nan 0.000 0.517 45 Y N 2.761 123.019 120.300 -0.071 0.000 2.335 45 Y HA 0.367 4.919 4.550 0.003 0.000 0.331 45 Y C -0.397 175.493 175.900 -0.017 0.000 1.094 45 Y CA -0.310 57.758 58.100 -0.053 0.000 1.253 45 Y CB 0.647 39.085 38.460 -0.036 0.000 1.203 45 Y HN 0.448 nan 8.280 nan 0.000 0.508 46 N N 5.950 124.276 118.700 -0.623 0.000 2.609 46 N HA 0.199 4.941 4.740 0.004 0.000 0.234 46 N C 0.435 175.478 175.510 -0.779 0.000 1.001 46 N CA 0.278 53.045 53.050 -0.472 0.000 0.926 46 N CB 1.659 39.996 38.487 -0.249 0.000 1.130 46 N HN 0.895 nan 8.380 nan 0.000 0.510 47 A N 2.032 124.501 122.820 -0.586 0.000 1.978 47 A HA -0.119 4.203 4.320 0.004 0.000 0.220 47 A C 2.093 179.567 177.584 -0.183 0.000 1.170 47 A CA 2.013 53.850 52.037 -0.333 0.000 0.636 47 A CB -0.678 18.326 19.000 0.005 0.000 0.810 47 A HN 0.600 nan 8.150 nan 0.000 0.448 48 G N 0.096 108.805 108.800 -0.151 0.000 2.432 48 G HA2 -0.206 3.756 3.960 0.004 0.000 0.219 48 G HA3 -0.206 3.756 3.960 0.004 0.000 0.219 48 G C 1.041 175.895 174.900 -0.078 0.000 1.135 48 G CA 1.489 46.539 45.100 -0.082 0.000 0.767 48 G HN 0.730 nan 8.290 nan 0.000 0.550 49 D N -1.878 118.450 120.400 -0.120 0.000 2.527 49 D HA 0.041 4.683 4.640 0.004 0.000 0.224 49 D C 0.955 177.199 176.300 -0.093 0.000 1.217 49 D CA -0.420 53.529 54.000 -0.084 0.000 0.819 49 D CB -0.200 40.563 40.800 -0.062 0.000 1.061 49 D HN 0.254 nan 8.370 nan 0.000 0.515 50 R N 0.152 120.557 120.500 -0.158 0.000 3.878 50 R HA -0.139 4.203 4.340 0.004 0.000 0.330 50 R C -0.070 176.228 176.300 -0.004 0.000 1.186 50 R CA 1.033 57.100 56.100 -0.055 0.000 0.885 50 R CB -2.871 27.475 30.300 0.077 0.000 1.377 50 R HN 0.491 nan 8.270 nan 0.000 0.523 51 S N -0.825 114.805 115.700 -0.118 0.000 2.681 51 S HA 0.733 5.206 4.470 0.004 0.000 0.299 51 S C 0.063 174.649 174.600 -0.022 0.000 1.113 51 S CA -0.522 57.667 58.200 -0.020 0.000 1.013 51 S CB 2.854 66.031 63.200 -0.037 0.000 1.076 51 S HN 0.109 nan 8.310 nan 0.000 0.534 52 T N 1.713 116.308 114.554 0.067 0.000 2.893 52 T HA 0.486 4.838 4.350 0.004 0.000 0.293 52 T C -1.654 172.980 174.700 -0.110 0.000 1.027 52 T CA -0.727 61.336 62.100 -0.061 0.000 0.988 52 T CB 1.394 70.147 68.868 -0.192 0.000 1.043 52 T HN 0.642 nan 8.240 nan 0.000 0.461 53 D N 1.664 121.978 120.400 -0.143 0.000 2.198 53 D HA 0.381 5.024 4.640 0.004 0.000 0.245 53 D C -0.908 175.325 176.300 -0.113 0.000 1.079 53 D CA 0.004 54.020 54.000 0.026 0.000 0.854 53 D CB 1.156 42.023 40.800 0.111 0.000 1.148 53 D HN 0.439 nan 8.370 nan 0.000 0.456 54 Y N 0.288 120.701 120.300 0.188 0.000 2.376 54 Y HA 0.493 5.046 4.550 0.005 0.000 0.340 54 Y C 1.126 177.113 175.900 0.145 0.000 0.965 54 Y CA -0.374 57.818 58.100 0.153 0.000 1.078 54 Y CB 2.141 40.688 38.460 0.144 0.000 1.193 54 Y HN 0.650 nan 8.280 nan 0.000 0.452 55 G N 1.972 110.925 108.800 0.254 0.000 2.681 55 G HA2 -0.302 3.661 3.960 0.004 0.000 0.220 55 G HA3 -0.302 3.661 3.960 0.004 0.000 0.220 55 G C 0.634 175.563 174.900 0.048 0.000 1.353 55 G CA -0.054 45.133 45.100 0.145 0.000 0.872 55 G HN 0.843 nan 8.290 nan 0.000 0.557 56 I N -0.546 119.969 120.570 -0.091 0.000 2.335 56 I HA -0.031 4.142 4.170 0.004 0.000 0.251 56 I C 2.068 177.949 176.117 -0.394 0.000 1.129 56 I CA 1.947 63.065 61.300 -0.304 0.000 1.402 56 I CB -0.149 37.540 38.000 -0.518 0.000 1.069 56 I HN 0.406 nan 8.210 nan 0.000 0.424 57 F N -0.015 119.960 119.950 0.042 0.000 2.695 57 F HA 0.190 4.720 4.527 0.005 0.000 0.303 57 F C 0.591 176.491 175.800 0.167 0.000 1.091 57 F CA -0.464 57.530 58.000 -0.009 0.000 1.300 57 F CB 0.264 39.255 39.000 -0.015 0.000 1.071 57 F HN -0.056 nan 8.300 nan 0.000 0.578 58 Q N 1.326 121.316 119.800 0.317 0.000 2.443 58 Q HA -0.201 4.141 4.340 0.004 0.000 0.337 58 Q C -0.370 175.924 176.000 0.490 0.000 1.401 58 Q CA 0.642 56.649 55.803 0.341 0.000 0.943 58 Q CB -1.851 27.054 28.738 0.279 0.000 1.177 58 Q HN 0.518 nan 8.270 nan 0.000 0.394 59 I N 1.131 121.994 120.570 0.489 0.000 2.471 59 I HA 0.065 4.238 4.170 0.004 0.000 0.286 59 I C 1.313 177.722 176.117 0.487 0.000 1.079 59 I CA -0.013 61.571 61.300 0.473 0.000 1.398 59 I CB 0.559 38.792 38.000 0.390 0.000 1.403 59 I HN 0.161 nan 8.210 nan 0.000 0.530 60 N N 3.917 122.927 118.700 0.518 0.000 2.520 60 N HA -0.017 4.725 4.740 0.004 0.000 0.273 60 N C 1.049 176.809 175.510 0.417 0.000 1.155 60 N CA -0.007 53.316 53.050 0.454 0.000 0.967 60 N CB 1.156 39.899 38.487 0.426 0.000 1.092 60 N HN 0.722 nan 8.380 nan 0.000 0.457 61 S N 3.334 119.227 115.700 0.323 0.000 2.515 61 S HA -0.082 4.390 4.470 0.004 0.000 0.231 61 S C 1.698 176.304 174.600 0.010 0.000 0.987 61 S CA 0.356 58.694 58.200 0.230 0.000 0.936 61 S CB 0.043 63.442 63.200 0.332 0.000 0.766 61 S HN 0.687 nan 8.310 nan 0.000 0.528 62 R N -0.103 120.309 120.500 -0.146 0.000 2.115 62 R HA 0.024 4.366 4.340 0.004 0.000 0.226 62 R C 1.131 177.002 176.300 -0.715 0.000 1.100 62 R CA 1.410 57.211 56.100 -0.498 0.000 0.980 62 R CB -0.099 29.711 30.300 -0.817 0.000 0.875 62 R HN 0.620 nan 8.270 nan 0.000 0.445 63 Y N -3.309 116.777 120.300 -0.356 0.000 2.589 63 Y HA 0.160 4.712 4.550 0.004 0.000 0.271 63 Y C 1.224 176.592 175.900 -0.887 0.000 1.107 63 Y CA -0.401 57.229 58.100 -0.782 0.000 1.273 63 Y CB 0.008 37.682 38.460 -1.310 0.000 1.266 63 Y HN 0.021 nan 8.280 nan 0.000 0.504 64 W N -0.100 121.286 121.300 0.143 0.000 2.699 64 W HA 0.279 4.941 4.660 0.004 0.000 0.265 64 W C 0.526 177.067 176.519 0.037 0.000 1.210 64 W CA -0.050 57.340 57.345 0.075 0.000 1.414 64 W CB -0.034 29.478 29.460 0.088 0.000 1.043 64 W HN -0.025 nan 8.180 nan 0.000 0.599 65 c N -0.143 118.590 118.600 0.221 0.000 2.971 65 c HA 0.678 5.251 4.570 0.004 0.000 0.310 65 c C -0.506 173.611 174.090 0.045 0.000 1.285 65 c CA -1.330 55.065 56.329 0.110 0.000 1.593 65 c CB 0.967 43.519 42.510 0.071 0.000 2.076 65 c HN 0.191 nan 8.230 nan 0.000 0.472 66 N N 0.987 119.694 118.700 0.010 0.000 2.425 66 N HA 0.446 5.189 4.740 0.004 0.000 0.268 66 N C 0.038 175.530 175.510 -0.030 0.000 0.991 66 N CA -0.074 52.976 53.050 0.001 0.000 0.931 66 N CB 1.015 39.510 38.487 0.012 0.000 1.130 66 N HN 0.869 nan 8.380 nan 0.000 0.493 67 D N 2.061 122.464 120.400 0.004 0.000 2.469 67 D HA 0.201 4.844 4.640 0.004 0.000 0.213 67 D C 1.169 177.495 176.300 0.043 0.000 1.135 67 D CA 0.266 54.276 54.000 0.018 0.000 0.834 67 D CB -0.318 40.546 40.800 0.106 0.000 1.009 67 D HN 0.675 nan 8.370 nan 0.000 0.507 68 G N 2.028 110.846 108.800 0.031 0.000 2.353 68 G HA2 -0.440 3.523 3.960 0.004 0.000 0.258 68 G HA3 -0.440 3.523 3.960 0.004 0.000 0.258 68 G C 1.008 175.928 174.900 0.033 0.000 1.013 68 G CA 0.905 46.021 45.100 0.026 0.000 0.622 68 G HN 0.625 nan 8.290 nan 0.000 0.535 69 K N -0.155 120.278 120.400 0.055 0.000 2.358 69 K HA 0.385 4.707 4.320 0.004 0.000 0.200 69 K C 0.090 176.731 176.600 0.067 0.000 1.030 69 K CA 0.419 56.740 56.287 0.058 0.000 1.097 69 K CB 0.467 33.007 32.500 0.065 0.000 0.862 69 K HN 0.191 nan 8.250 nan 0.000 0.534 70 T N 4.195 118.783 114.554 0.058 0.000 2.728 70 T HA 0.272 4.624 4.350 0.004 0.000 0.296 70 T C -2.557 172.138 174.700 -0.008 0.000 0.940 70 T CA -1.476 60.646 62.100 0.036 0.000 1.013 70 T CB 1.245 70.130 68.868 0.028 0.000 0.912 70 T HN 0.049 nan 8.240 nan 0.000 0.484 71 P HA 0.208 nan 4.420 nan 0.000 0.266 71 P C 0.999 178.262 177.300 -0.061 0.000 1.195 71 P CA 0.309 63.393 63.100 -0.027 0.000 0.768 71 P CB 0.268 31.957 31.700 -0.018 0.000 0.838 72 G N 1.678 110.444 108.800 -0.056 0.000 2.379 72 G HA2 -0.117 3.846 3.960 0.004 0.000 0.297 72 G HA3 -0.117 3.846 3.960 0.004 0.000 0.297 72 G C 0.428 175.256 174.900 -0.120 0.000 1.004 72 G CA 0.196 45.252 45.100 -0.074 0.000 0.921 72 G HN 0.834 nan 8.290 nan 0.000 0.511 73 A N -1.222 121.528 122.820 -0.117 0.000 2.293 73 A HA 0.914 5.236 4.320 0.004 0.000 0.302 73 A C 0.627 178.136 177.584 -0.125 0.000 1.119 73 A CA 0.113 52.051 52.037 -0.165 0.000 0.823 73 A CB 1.491 20.412 19.000 -0.131 0.000 1.097 73 A HN 1.778 nan 8.150 nan 0.000 0.491 74 V N -0.733 119.084 119.914 -0.161 0.000 3.166 74 V HA 0.756 4.879 4.120 0.004 0.000 0.317 74 V C -0.315 175.725 176.094 -0.090 0.000 1.136 74 V CA -0.925 61.312 62.300 -0.104 0.000 1.035 74 V CB 2.014 33.771 31.823 -0.110 0.000 1.110 74 V HN 0.826 nan 8.190 nan 0.000 0.450 75 N N 0.276 118.959 118.700 -0.028 0.000 2.752 75 N HA 0.522 5.264 4.740 0.004 0.000 0.260 75 N C 0.493 175.992 175.510 -0.018 0.000 1.562 75 N CA 0.202 53.262 53.050 0.015 0.000 0.788 75 N CB 1.051 39.584 38.487 0.076 0.000 1.192 75 N HN 0.992 nan 8.380 nan 0.000 0.503 76 A N 0.358 123.123 122.820 -0.092 0.000 1.972 76 A HA -0.080 4.242 4.320 0.004 0.000 0.219 76 A C 1.842 179.249 177.584 -0.296 0.000 1.169 76 A CA 1.124 53.063 52.037 -0.163 0.000 0.635 76 A CB -0.449 18.510 19.000 -0.068 0.000 0.810 76 A HN 0.655 nan 8.150 nan 0.000 0.446 77 c N -1.574 116.996 118.600 -0.049 0.000 2.562 77 c HA 0.206 4.778 4.570 0.004 0.000 0.266 77 c C 0.613 174.649 174.090 -0.091 0.000 1.382 77 c CA 0.175 56.473 56.329 -0.051 0.000 1.742 77 c CB -2.034 40.542 42.510 0.110 0.000 1.812 77 c HN 0.803 nan 8.230 nan 0.000 0.559 78 H N -0.857 118.266 119.070 0.088 0.000 2.677 78 H HA -0.143 4.415 4.556 0.004 0.000 0.321 78 H C -0.454 174.899 175.328 0.043 0.000 1.171 78 H CA 0.109 56.188 56.048 0.052 0.000 1.139 78 H CB -1.677 28.110 29.762 0.043 0.000 1.515 78 H HN 0.464 nan 8.280 nan 0.000 0.423 79 L N -0.010 121.283 121.223 0.118 0.000 2.424 79 L HA 0.430 4.773 4.340 0.004 0.000 0.258 79 L C 0.279 177.168 176.870 0.032 0.000 0.995 79 L CA -0.875 54.007 54.840 0.069 0.000 0.821 79 L CB 2.215 44.309 42.059 0.058 0.000 1.383 79 L HN 0.219 nan 8.230 nan 0.000 0.410 80 S N -0.247 115.455 115.700 0.004 0.000 2.580 80 S HA 0.077 4.550 4.470 0.004 0.000 0.274 80 S C 1.066 175.605 174.600 -0.101 0.000 1.329 80 S CA -0.639 57.538 58.200 -0.039 0.000 1.036 80 S CB 0.972 64.153 63.200 -0.032 0.000 0.919 80 S HN 0.726 nan 8.310 nan 0.000 0.515 81 c N 3.394 121.862 118.600 -0.221 0.000 2.422 81 c HA -0.007 4.566 4.570 0.004 0.000 0.286 81 c C 2.991 176.841 174.090 -0.401 0.000 1.412 81 c CA 0.923 56.963 56.329 -0.483 0.000 1.786 81 c CB -1.862 39.969 42.510 -1.133 0.000 1.835 81 c HN 0.990 nan 8.230 nan 0.000 0.533 82 S N 1.019 116.589 115.700 -0.216 0.000 2.383 82 S HA -0.135 4.337 4.470 0.004 0.000 0.229 82 S C 2.044 176.621 174.600 -0.039 0.000 1.030 82 S CA 1.476 59.622 58.200 -0.091 0.000 1.002 82 S CB -0.229 62.944 63.200 -0.045 0.000 0.829 82 S HN 0.654 nan 8.310 nan 0.000 0.467 83 A N 0.911 123.710 122.820 -0.036 0.000 2.070 83 A HA 0.126 4.448 4.320 0.004 0.000 0.220 83 A C 1.877 179.474 177.584 0.022 0.000 1.159 83 A CA 0.982 53.019 52.037 0.000 0.000 0.656 83 A CB -0.525 18.480 19.000 0.008 0.000 0.800 83 A HN 0.603 nan 8.150 nan 0.000 0.453 84 L N -0.894 120.341 121.223 0.020 0.000 2.591 84 L HA 0.147 4.490 4.340 0.004 0.000 0.228 84 L C 1.112 178.043 176.870 0.101 0.000 1.133 84 L CA 0.099 54.986 54.840 0.077 0.000 0.880 84 L CB -0.098 42.034 42.059 0.121 0.000 1.033 84 L HN 0.329 nan 8.230 nan 0.000 0.450 85 L N -1.042 120.229 121.223 0.080 0.000 2.728 85 L HA 0.189 4.531 4.340 0.004 0.000 0.238 85 L C 0.663 177.572 176.870 0.064 0.000 1.143 85 L CA -0.143 54.754 54.840 0.095 0.000 0.937 85 L CB 0.167 42.294 42.059 0.114 0.000 1.225 85 L HN 0.285 nan 8.230 nan 0.000 0.507 86 Q N 0.100 119.931 119.800 0.052 0.000 2.382 86 Q HA 0.027 4.369 4.340 0.004 0.000 0.229 86 Q C 0.134 176.164 176.000 0.048 0.000 1.006 86 Q CA -0.420 55.407 55.803 0.040 0.000 0.916 86 Q CB 1.135 29.893 28.738 0.033 0.000 1.235 86 Q HN 0.008 nan 8.270 nan 0.000 0.512 87 D N 0.113 120.530 120.400 0.029 0.000 2.234 87 D HA -0.086 4.557 4.640 0.004 0.000 0.205 87 D C 0.124 176.467 176.300 0.070 0.000 0.962 87 D CA 0.798 54.809 54.000 0.017 0.000 0.855 87 D CB 0.043 40.817 40.800 -0.045 0.000 0.951 87 D HN 0.332 nan 8.370 nan 0.000 0.500 88 N N 0.826 119.560 118.700 0.057 0.000 2.420 88 N HA 0.115 4.857 4.740 0.004 0.000 0.262 88 N C 0.405 175.961 175.510 0.078 0.000 1.144 88 N CA -0.008 53.084 53.050 0.070 0.000 0.952 88 N CB 1.318 39.826 38.487 0.036 0.000 1.081 88 N HN -0.113 nan 8.380 nan 0.000 0.480 89 A N 3.745 126.625 122.820 0.100 0.000 2.235 89 A HA 0.115 4.438 4.320 0.004 0.000 0.208 89 A C 2.003 179.589 177.584 0.004 0.000 1.172 89 A CA 0.920 52.978 52.037 0.035 0.000 0.786 89 A CB -0.356 18.614 19.000 -0.050 0.000 0.804 89 A HN 0.776 nan 8.150 nan 0.000 0.479 90 A N 0.923 123.746 122.820 0.005 0.000 1.884 90 A HA -0.274 4.049 4.320 0.004 0.000 0.219 90 A C 1.774 179.348 177.584 -0.016 0.000 1.197 90 A CA 2.053 54.079 52.037 -0.017 0.000 0.637 90 A CB -0.571 18.423 19.000 -0.010 0.000 0.827 90 A HN 0.481 nan 8.150 nan 0.000 0.450 91 D N -0.261 120.143 120.400 0.007 0.000 2.144 91 D HA -0.004 4.639 4.640 0.004 0.000 0.200 91 D C 2.235 178.555 176.300 0.032 0.000 0.978 91 D CA 1.426 55.435 54.000 0.015 0.000 0.833 91 D CB -0.512 40.303 40.800 0.026 0.000 0.961 91 D HN 0.454 nan 8.370 nan 0.000 0.470 92 A N 0.782 123.639 122.820 0.062 0.000 1.933 92 A HA -0.129 4.193 4.320 0.004 0.000 0.218 92 A C 2.534 180.207 177.584 0.148 0.000 1.175 92 A CA 1.074 53.195 52.037 0.141 0.000 0.628 92 A CB -0.686 18.397 19.000 0.137 0.000 0.814 92 A HN 0.141 nan 8.150 nan 0.000 0.444 93 V N -0.331 119.613 119.914 0.050 0.000 2.358 93 V HA -0.204 3.918 4.120 0.004 0.000 0.246 93 V C 3.050 179.004 176.094 -0.232 0.000 1.047 93 V CA 1.820 64.046 62.300 -0.124 0.000 1.035 93 V CB -1.056 30.662 31.823 -0.175 0.000 0.658 93 V HN 0.613 nan 8.190 nan 0.000 0.452 94 A N -1.303 121.431 122.820 -0.143 0.000 1.933 94 A HA -0.291 4.031 4.320 0.004 0.000 0.218 94 A C 2.396 179.909 177.584 -0.118 0.000 1.175 94 A CA 2.147 54.099 52.037 -0.141 0.000 0.628 94 A CB -1.121 17.838 19.000 -0.069 0.000 0.814 94 A HN 0.606 nan 8.150 nan 0.000 0.444 95 c N -0.969 117.595 118.600 -0.061 0.000 2.466 95 c HA 0.227 4.800 4.570 0.004 0.000 0.278 95 c C 3.166 177.183 174.090 -0.122 0.000 1.288 95 c CA 0.929 57.236 56.329 -0.037 0.000 1.722 95 c CB -1.260 41.280 42.510 0.051 0.000 2.017 95 c HN 0.673 nan 8.230 nan 0.000 0.488 96 A N 0.329 123.065 122.820 -0.141 0.000 1.933 96 A HA -0.185 4.138 4.320 0.004 0.000 0.218 96 A C 2.202 179.689 177.584 -0.163 0.000 1.175 96 A CA 1.788 53.718 52.037 -0.177 0.000 0.628 96 A CB -0.566 18.053 19.000 -0.634 0.000 0.814 96 A HN 0.757 nan 8.150 nan 0.000 0.444 97 K N -0.937 119.276 120.400 -0.311 0.000 2.057 97 K HA -0.176 4.146 4.320 0.004 0.000 0.207 97 K C 2.329 178.923 176.600 -0.011 0.000 1.049 97 K CA 1.519 57.620 56.287 -0.309 0.000 0.931 97 K CB -0.135 31.952 32.500 -0.688 0.000 0.714 97 K HN 0.359 nan 8.250 nan 0.000 0.440 98 R N 1.328 121.784 120.500 -0.073 0.000 2.073 98 R HA -0.103 4.240 4.340 0.004 0.000 0.234 98 R C 1.886 178.109 176.300 -0.130 0.000 1.134 98 R CA 1.400 57.488 56.100 -0.019 0.000 0.952 98 R CB -0.798 29.512 30.300 0.017 0.000 0.850 98 R HN -0.042 nan 8.270 nan 0.000 0.433 99 V N 0.779 120.409 119.914 -0.473 0.000 2.287 99 V HA -0.245 3.878 4.120 0.004 0.000 0.248 99 V C 2.232 178.108 176.094 -0.363 0.000 1.053 99 V CA 1.934 63.675 62.300 -0.932 0.000 1.027 99 V CB -0.699 30.373 31.823 -1.252 0.000 0.646 99 V HN 0.477 nan 8.190 nan 0.000 0.447 100 V N -1.730 118.126 119.914 -0.097 0.000 3.510 100 V HA 0.024 4.147 4.120 0.004 0.000 0.270 100 V C 2.116 178.227 176.094 0.029 0.000 1.201 100 V CA 1.303 63.606 62.300 0.005 0.000 1.166 100 V CB -1.021 30.889 31.823 0.146 0.000 0.825 100 V HN 0.390 nan 8.190 nan 0.000 0.484 101 R N 0.119 120.653 120.500 0.057 0.000 2.276 101 R HA 0.081 4.424 4.340 0.004 0.000 0.203 101 R C 0.319 176.636 176.300 0.028 0.000 1.017 101 R CA 0.357 56.489 56.100 0.055 0.000 1.010 101 R CB 0.009 30.367 30.300 0.096 0.000 0.900 101 R HN 0.557 nan 8.270 nan 0.000 0.469 102 D N -0.258 120.159 120.400 0.028 0.000 2.344 102 D HA 0.038 4.680 4.640 0.004 0.000 0.244 102 D C -1.297 174.993 176.300 -0.017 0.000 1.134 102 D CA -1.741 52.277 54.000 0.030 0.000 0.930 102 D CB 0.842 41.688 40.800 0.078 0.000 1.175 102 D HN -0.101 nan 8.370 nan 0.000 0.437 103 P HA -0.211 nan 4.420 nan 0.000 0.216 103 P C 0.894 178.162 177.300 -0.053 0.000 1.150 103 P CA 1.383 64.462 63.100 -0.035 0.000 0.843 103 P CB 0.339 32.022 31.700 -0.027 0.000 0.787 104 Q N -0.705 119.058 119.800 -0.062 0.000 2.167 104 Q HA 0.025 4.367 4.340 0.004 0.000 0.202 104 Q C 1.532 177.460 176.000 -0.119 0.000 0.970 104 Q CA 0.980 56.735 55.803 -0.079 0.000 0.855 104 Q CB -0.458 28.228 28.738 -0.087 0.000 0.911 104 Q HN 0.305 nan 8.270 nan 0.000 0.438 105 G N 1.122 109.843 108.800 -0.131 0.000 2.550 105 G HA2 -0.374 3.588 3.960 0.004 0.000 0.277 105 G HA3 -0.374 3.588 3.960 0.004 0.000 0.277 105 G C 0.494 175.255 174.900 -0.232 0.000 1.190 105 G CA 0.149 45.145 45.100 -0.174 0.000 0.971 105 G HN 0.347 nan 8.290 nan 0.000 0.559 106 I N 1.833 122.164 120.570 -0.398 0.000 2.567 106 I HA 0.030 4.202 4.170 0.004 0.000 0.257 106 I C 2.621 178.523 176.117 -0.358 0.000 1.184 106 I CA 1.850 62.820 61.300 -0.550 0.000 1.451 106 I CB -0.260 36.983 38.000 -1.261 0.000 1.089 106 I HN 0.486 nan 8.210 nan 0.000 0.441 107 R N 0.272 120.607 120.500 -0.274 0.000 2.285 107 R HA -0.008 4.334 4.340 0.004 0.000 0.213 107 R C 2.220 178.543 176.300 0.038 0.000 1.068 107 R CA 0.785 56.893 56.100 0.013 0.000 1.004 107 R CB -0.449 29.870 30.300 0.031 0.000 0.873 107 R HN 0.445 nan 8.270 nan 0.000 0.467 108 A N 0.670 123.437 122.820 -0.088 0.000 2.024 108 A HA -0.135 4.188 4.320 0.004 0.000 0.220 108 A C 0.363 177.844 177.584 -0.172 0.000 1.164 108 A CA 0.674 52.577 52.037 -0.224 0.000 0.643 108 A CB -0.171 18.523 19.000 -0.511 0.000 0.806 108 A HN 0.295 nan 8.150 nan 0.000 0.451 109 W N -0.028 121.285 121.300 0.021 0.000 2.308 109 W HA 0.382 5.045 4.660 0.004 0.000 0.311 109 W C 0.646 177.249 176.519 0.139 0.000 1.088 109 W CA -0.832 56.568 57.345 0.092 0.000 1.309 109 W CB 1.172 30.699 29.460 0.112 0.000 1.229 109 W HN -0.033 nan 8.180 nan 0.000 0.427 110 V N 3.811 123.901 119.914 0.293 0.000 2.469 110 V HA -0.328 3.794 4.120 0.004 0.000 0.251 110 V C 2.294 178.498 176.094 0.185 0.000 1.064 110 V CA 2.520 64.940 62.300 0.200 0.000 1.066 110 V CB -0.958 30.939 31.823 0.124 0.000 0.667 110 V HN 0.720 nan 8.190 nan 0.000 0.461 111 A N -0.960 121.995 122.820 0.224 0.000 1.972 111 A HA -0.287 4.035 4.320 0.004 0.000 0.219 111 A C 1.929 179.571 177.584 0.096 0.000 1.169 111 A CA 1.902 54.020 52.037 0.135 0.000 0.635 111 A CB -0.849 18.263 19.000 0.187 0.000 0.810 111 A HN 0.753 nan 8.150 nan 0.000 0.446 112 W N 0.718 122.052 121.300 0.056 0.000 2.355 112 W HA -0.193 4.470 4.660 0.004 0.000 0.309 112 W C 2.284 178.784 176.519 -0.032 0.000 1.206 112 W CA 2.033 59.377 57.345 -0.002 0.000 1.284 112 W CB -0.154 29.314 29.460 0.014 0.000 1.145 112 W HN 0.264 nan 8.180 nan 0.000 0.502 113 R N 0.143 120.684 120.500 0.067 0.000 2.081 113 R HA -0.182 4.161 4.340 0.004 0.000 0.235 113 R C 2.009 178.161 176.300 -0.246 0.000 1.131 113 R CA 1.930 57.957 56.100 -0.121 0.000 0.960 113 R CB -0.769 29.575 30.300 0.075 0.000 0.856 113 R HN 0.189 nan 8.270 nan 0.000 0.436 114 N N 0.339 118.930 118.700 -0.181 0.000 2.106 114 N HA -0.117 4.626 4.740 0.004 0.000 0.188 114 N C 1.364 176.668 175.510 -0.344 0.000 1.029 114 N CA 1.298 54.215 53.050 -0.221 0.000 0.848 114 N CB -0.043 38.338 38.487 -0.177 0.000 1.007 114 N HN 0.263 nan 8.380 nan 0.000 0.423 115 R N -0.856 119.375 120.500 -0.449 0.000 2.365 115 R HA 0.350 4.692 4.340 0.004 0.000 0.223 115 R C 0.909 176.934 176.300 -0.458 0.000 0.899 115 R CA 0.146 55.882 56.100 -0.606 0.000 1.059 115 R CB -0.175 29.380 30.300 -1.242 0.000 1.086 115 R HN 0.254 nan 8.270 nan 0.000 0.522 116 c N 0.016 118.275 118.600 -0.569 0.000 2.854 116 c HA 0.174 4.746 4.570 0.004 0.000 0.524 116 c C 1.154 174.779 174.090 -0.776 0.000 1.332 116 c CA -0.359 55.608 56.329 -0.604 0.000 2.553 116 c CB 0.110 42.173 42.510 -0.745 0.000 3.360 116 c HN 0.427 nan 8.230 nan 0.000 0.541 117 Q N 2.125 121.170 119.800 -1.258 0.000 2.283 117 Q HA -0.001 4.342 4.340 0.004 0.000 0.301 117 Q C 0.055 175.802 176.000 -0.423 0.000 1.063 117 Q CA 1.024 56.206 55.803 -1.036 0.000 0.952 117 Q CB -0.108 28.032 28.738 -0.996 0.000 1.166 117 Q HN 0.678 nan 8.270 nan 0.000 0.381 118 N N 1.505 120.068 118.700 -0.228 0.000 2.753 118 N HA -0.239 4.503 4.740 0.004 0.000 0.251 118 N C -0.950 174.503 175.510 -0.095 0.000 1.097 118 N CA 0.737 53.719 53.050 -0.113 0.000 0.786 118 N CB -0.447 37.981 38.487 -0.099 0.000 1.137 118 N HN 0.561 nan 8.380 nan 0.000 0.566 119 R N 0.328 120.764 120.500 -0.106 0.000 2.856 119 R HA 0.297 4.639 4.340 0.004 0.000 0.258 119 R C -0.615 175.689 176.300 0.008 0.000 1.066 119 R CA -0.839 55.229 56.100 -0.052 0.000 1.045 119 R CB 0.715 30.979 30.300 -0.061 0.000 1.178 119 R HN -0.037 nan 8.270 nan 0.000 0.499 120 D N 1.833 122.250 120.400 0.028 0.000 2.402 120 D HA 0.046 4.688 4.640 0.004 0.000 0.235 120 D C 0.732 177.093 176.300 0.102 0.000 1.226 120 D CA -0.178 53.851 54.000 0.048 0.000 0.918 120 D CB 1.042 41.856 40.800 0.024 0.000 1.043 120 D HN 0.377 nan 8.370 nan 0.000 0.506 121 V N 1.928 121.940 119.914 0.163 0.000 3.596 121 V HA 0.195 4.317 4.120 0.004 0.000 0.289 121 V C 1.897 178.167 176.094 0.293 0.000 1.336 121 V CA -0.010 62.494 62.300 0.340 0.000 1.137 121 V CB -0.488 31.543 31.823 0.347 0.000 0.966 121 V HN 0.274 nan 8.190 nan 0.000 0.428 122 R N 1.831 122.412 120.500 0.136 0.000 2.127 122 R HA -0.212 4.131 4.340 0.004 0.000 0.238 122 R C 2.416 178.747 176.300 0.051 0.000 1.134 122 R CA 2.140 58.296 56.100 0.095 0.000 0.975 122 R CB -0.438 29.893 30.300 0.052 0.000 0.865 122 R HN 0.879 nan 8.270 nan 0.000 0.447 123 Q N -0.485 119.283 119.800 -0.052 0.000 2.308 123 Q HA -0.214 4.128 4.340 0.004 0.000 0.209 123 Q C 1.027 176.921 176.000 -0.177 0.000 0.985 123 Q CA 1.675 57.379 55.803 -0.165 0.000 0.881 123 Q CB -0.433 28.126 28.738 -0.299 0.000 0.917 123 Q HN 0.439 nan 8.270 nan 0.000 0.443 124 Y N 0.832 121.182 120.300 0.082 0.000 2.373 124 Y HA -0.042 4.509 4.550 0.003 0.000 0.293 124 Y C 2.197 178.134 175.900 0.062 0.000 1.129 124 Y CA 1.038 59.195 58.100 0.095 0.000 1.226 124 Y CB 0.327 38.867 38.460 0.133 0.000 1.000 124 Y HN 0.247 nan 8.280 nan 0.000 0.549 125 V N -3.822 116.197 119.914 0.174 0.000 3.528 125 V HA 0.211 4.334 4.120 0.004 0.000 0.294 125 V C 0.371 176.501 176.094 0.060 0.000 1.404 125 V CA -0.342 62.021 62.300 0.105 0.000 1.065 125 V CB -0.112 31.775 31.823 0.108 0.000 0.904 125 V HN -0.065 nan 8.190 nan 0.000 0.435 126 Q N 2.105 121.932 119.800 0.044 0.000 2.263 126 Q HA 0.347 4.689 4.340 0.004 0.000 0.289 126 Q C 1.444 177.454 176.000 0.016 0.000 1.061 126 Q CA 1.488 57.305 55.803 0.023 0.000 0.927 126 Q CB 0.373 29.115 28.738 0.007 0.000 1.154 126 Q HN 1.058 nan 8.270 nan 0.000 0.378 127 G N 2.031 110.840 108.800 0.015 0.000 2.162 127 G HA2 -0.320 3.643 3.960 0.004 0.000 0.260 127 G HA3 -0.320 3.643 3.960 0.004 0.000 0.260 127 G C 0.782 175.688 174.900 0.010 0.000 0.976 127 G CA 0.216 45.322 45.100 0.011 0.000 0.655 127 G HN 0.667 nan 8.290 nan 0.000 0.533 128 c N 0.317 118.926 118.600 0.014 0.000 2.594 128 c HA 0.538 5.110 4.570 0.004 0.000 0.265 128 c C 2.327 176.423 174.090 0.009 0.000 1.351 128 c CA 0.725 57.060 56.329 0.009 0.000 1.744 128 c CB -0.886 41.629 42.510 0.008 0.000 1.890 128 c HN 2.090 nan 8.230 nan 0.000 0.551 129 G N 1.122 109.929 108.800 0.013 0.000 2.149 129 G HA2 -0.149 3.814 3.960 0.004 0.000 0.235 129 G HA3 -0.149 3.814 3.960 0.004 0.000 0.235 129 G C 0.012 174.920 174.900 0.014 0.000 1.018 129 G CA 0.554 45.661 45.100 0.012 0.000 0.728 129 G HN 0.918 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.925 119.914 0.019 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.313 62.300 0.022 0.000 1.235 130 V CB 0.000 31.837 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556