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 1jsf_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS 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 0.000 176.581 176.600 -0.031 0.000 0.988 1 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 1 K CB 0.000 32.358 32.500 -0.237 0.000 1.064 2 V N 4.715 124.602 119.914 -0.045 0.000 2.333 2 V HA 0.401 4.524 4.120 0.005 0.000 0.274 2 V C -0.262 175.842 176.094 0.018 0.000 1.028 2 V CA -0.546 61.782 62.300 0.046 0.000 0.851 2 V CB 0.139 31.988 31.823 0.043 0.000 1.000 2 V HN 0.537 nan 8.190 nan 0.000 0.456 3 F N 2.535 122.488 119.950 0.004 0.000 2.450 3 F HA 0.275 4.805 4.527 0.004 0.000 0.339 3 F C 1.165 176.940 175.800 -0.042 0.000 1.146 3 F CA -0.120 57.847 58.000 -0.054 0.000 1.267 3 F CB 0.576 39.493 39.000 -0.139 0.000 1.178 3 F HN 0.479 nan 8.300 nan 0.000 0.585 4 E N 1.497 121.756 120.200 0.098 0.000 2.349 4 E HA 0.159 4.512 4.350 0.005 0.000 0.265 4 E C 1.029 177.588 176.600 -0.069 0.000 1.064 4 E CA -0.541 55.884 56.400 0.042 0.000 0.886 4 E CB 1.041 30.751 29.700 0.017 0.000 1.036 4 E HN 0.530 nan 8.360 nan 0.000 0.413 5 R N 1.671 122.102 120.500 -0.114 0.000 2.097 5 R HA -0.220 4.124 4.340 0.005 0.000 0.236 5 R C 1.650 177.835 176.300 -0.191 0.000 1.135 5 R CA 2.283 58.221 56.100 -0.271 0.000 0.934 5 R CB -0.430 29.857 30.300 -0.022 0.000 0.846 5 R HN 0.667 nan 8.270 nan 0.000 0.431 6 c N 0.485 119.043 118.600 -0.070 0.000 2.446 6 c HA 0.021 4.594 4.570 0.005 0.000 0.279 6 c C 2.480 176.552 174.090 -0.030 0.000 1.366 6 c CA 0.431 56.736 56.329 -0.041 0.000 1.763 6 c CB -0.704 41.800 42.510 -0.011 0.000 1.929 6 c HN 0.657 nan 8.230 nan 0.000 0.509 7 E N 0.832 121.030 120.200 -0.002 0.000 2.085 7 E HA -0.255 4.098 4.350 0.005 0.000 0.194 7 E C 2.038 178.685 176.600 0.078 0.000 0.994 7 E CA 1.213 57.651 56.400 0.063 0.000 0.801 7 E CB -0.165 29.601 29.700 0.110 0.000 0.743 7 E HN 0.508 nan 8.360 nan 0.000 0.453 8 L N 0.794 122.002 121.223 -0.026 0.000 2.056 8 L HA -0.041 4.302 4.340 0.005 0.000 0.207 8 L C 2.274 179.001 176.870 -0.238 0.000 1.078 8 L CA 2.084 56.732 54.840 -0.321 0.000 0.749 8 L CB -0.751 40.930 42.059 -0.631 0.000 0.901 8 L HN 0.174 nan 8.230 nan 0.000 0.433 9 A N -0.294 122.429 122.820 -0.161 0.000 1.883 9 A HA -0.239 4.084 4.320 0.005 0.000 0.217 9 A C 2.439 179.991 177.584 -0.053 0.000 1.186 9 A CA 1.952 53.940 52.037 -0.082 0.000 0.624 9 A CB -0.559 18.419 19.000 -0.035 0.000 0.822 9 A HN 0.507 nan 8.150 nan 0.000 0.444 10 R N -1.170 119.308 120.500 -0.037 0.000 2.092 10 R HA -0.063 4.280 4.340 0.005 0.000 0.231 10 R C 2.257 178.541 176.300 -0.027 0.000 1.119 10 R CA 1.642 57.731 56.100 -0.018 0.000 0.970 10 R CB -0.644 29.655 30.300 -0.002 0.000 0.864 10 R HN 0.539 nan 8.270 nan 0.000 0.440 11 T N 1.731 116.263 114.554 -0.037 0.000 2.708 11 T HA -0.086 4.267 4.350 0.005 0.000 0.266 11 T C 1.887 176.530 174.700 -0.095 0.000 1.037 11 T CA 1.044 63.118 62.100 -0.043 0.000 1.146 11 T CB -0.135 68.719 68.868 -0.023 0.000 0.865 11 T HN 0.128 nan 8.240 nan 0.000 0.435 12 L N 0.585 121.724 121.223 -0.140 0.000 2.083 12 L HA -0.094 4.249 4.340 0.005 0.000 0.209 12 L C 2.656 179.456 176.870 -0.116 0.000 1.083 12 L CA 1.335 56.078 54.840 -0.161 0.000 0.752 12 L CB -0.454 41.504 42.059 -0.168 0.000 0.899 12 L HN 0.224 nan 8.230 nan 0.000 0.433 13 K N 0.320 120.683 120.400 -0.063 0.000 2.057 13 K HA -0.158 4.165 4.320 0.005 0.000 0.207 13 K C 2.294 178.876 176.600 -0.031 0.000 1.049 13 K CA 1.196 57.466 56.287 -0.028 0.000 0.931 13 K CB 0.021 32.519 32.500 -0.004 0.000 0.714 13 K HN 0.122 nan 8.250 nan 0.000 0.440 14 R N 0.157 120.637 120.500 -0.034 0.000 2.152 14 R HA -0.038 4.305 4.340 0.005 0.000 0.232 14 R C 1.780 178.056 176.300 -0.041 0.000 1.117 14 R CA 0.952 57.036 56.100 -0.027 0.000 0.981 14 R CB -0.116 30.172 30.300 -0.020 0.000 0.870 14 R HN 0.268 nan 8.270 nan 0.000 0.451 15 L N -0.256 120.924 121.223 -0.071 0.000 2.612 15 L HA 0.153 4.496 4.340 0.005 0.000 0.230 15 L C 0.889 177.687 176.870 -0.120 0.000 1.140 15 L CA 0.267 55.048 54.840 -0.097 0.000 0.896 15 L CB 0.303 42.286 42.059 -0.127 0.000 1.065 15 L HN 0.396 nan 8.230 nan 0.000 0.447 16 G N -0.594 108.158 108.800 -0.080 0.000 2.137 16 G HA2 -0.277 3.686 3.960 0.005 0.000 0.237 16 G HA3 -0.277 3.686 3.960 0.005 0.000 0.237 16 G C 0.792 175.665 174.900 -0.045 0.000 1.002 16 G CA 0.194 45.271 45.100 -0.038 0.000 0.702 16 G HN 0.140 nan 8.290 nan 0.000 0.515 17 M N 0.157 119.677 119.600 -0.134 0.000 2.447 17 M HA 0.124 4.607 4.480 0.005 0.000 0.264 17 M C 0.906 177.287 176.300 0.135 0.000 1.095 17 M CA 0.380 55.566 55.300 -0.191 0.000 1.125 17 M CB -0.554 31.672 32.600 -0.624 0.000 1.389 17 M HN 0.278 nan 8.290 nan 0.000 0.459 18 D N 1.020 121.495 120.400 0.125 0.000 2.363 18 D HA 0.312 4.955 4.640 0.005 0.000 0.263 18 D C 1.167 177.580 176.300 0.188 0.000 1.258 18 D CA 1.300 55.408 54.000 0.180 0.000 0.907 18 D CB 0.202 41.069 40.800 0.111 0.000 1.107 18 D HN 0.550 nan 8.370 nan 0.000 0.495 19 G N 3.527 112.460 108.800 0.221 0.000 2.159 19 G HA2 -0.331 3.632 3.960 0.005 0.000 0.256 19 G HA3 -0.331 3.632 3.960 0.005 0.000 0.256 19 G C 0.233 175.232 174.900 0.166 0.000 0.977 19 G CA 0.184 45.374 45.100 0.150 0.000 0.652 19 G HN 0.597 nan 8.290 nan 0.000 0.531 20 Y N 2.329 122.737 120.300 0.180 0.000 2.569 20 Y HA 0.378 4.931 4.550 0.005 0.000 0.332 20 Y C 1.598 177.578 175.900 0.134 0.000 1.120 20 Y CA 0.427 58.619 58.100 0.154 0.000 1.416 20 Y CB 0.320 38.892 38.460 0.185 0.000 1.210 20 Y HN 0.339 nan 8.280 nan 0.000 0.528 21 R N 4.094 124.355 120.500 -0.398 0.000 3.627 21 R HA -0.227 4.116 4.340 0.005 0.000 0.281 21 R C 0.986 177.225 176.300 -0.102 0.000 1.140 21 R CA 1.004 56.959 56.100 -0.241 0.000 0.761 21 R CB -2.143 28.052 30.300 -0.175 0.000 1.181 21 R HN 1.381 nan 8.270 nan 0.000 0.472 22 G N -0.435 108.327 108.800 -0.063 0.000 2.159 22 G HA2 -0.318 3.645 3.960 0.005 0.000 0.256 22 G HA3 -0.318 3.645 3.960 0.005 0.000 0.256 22 G C 0.235 175.109 174.900 -0.043 0.000 0.977 22 G CA 0.330 45.404 45.100 -0.042 0.000 0.652 22 G HN 0.413 nan 8.290 nan 0.000 0.531 23 I N 2.535 123.084 120.570 -0.034 0.000 2.312 23 I HA 0.401 4.574 4.170 0.005 0.000 0.290 23 I C 1.143 177.252 176.117 -0.013 0.000 1.008 23 I CA -0.295 60.908 61.300 -0.161 0.000 1.226 23 I CB 1.505 39.206 38.000 -0.499 0.000 1.371 23 I HN 0.312 nan 8.210 nan 0.000 0.468 24 S N 5.535 121.229 115.700 -0.011 0.000 2.593 24 S HA 0.116 4.589 4.470 0.005 0.000 0.269 24 S C 0.962 175.669 174.600 0.178 0.000 1.334 24 S CA -0.678 57.578 58.200 0.094 0.000 1.015 24 S CB 1.280 64.530 63.200 0.083 0.000 0.912 24 S HN 0.607 nan 8.310 nan 0.000 0.541 25 L N 2.165 123.532 121.223 0.240 0.000 2.079 25 L HA -0.008 4.335 4.340 0.005 0.000 0.210 25 L C 2.619 179.636 176.870 0.244 0.000 1.081 25 L CA 2.388 57.403 54.840 0.292 0.000 0.752 25 L CB -1.615 40.550 42.059 0.177 0.000 0.896 25 L HN 0.965 nan 8.230 nan 0.000 0.433 26 A N -0.777 122.156 122.820 0.190 0.000 1.933 26 A HA -0.220 4.103 4.320 0.005 0.000 0.218 26 A C 2.146 179.849 177.584 0.199 0.000 1.175 26 A CA 1.829 53.994 52.037 0.214 0.000 0.628 26 A CB -0.711 18.415 19.000 0.211 0.000 0.814 26 A HN 0.613 nan 8.150 nan 0.000 0.444 27 N N -1.062 117.725 118.700 0.145 0.000 2.188 27 N HA -0.168 4.575 4.740 0.005 0.000 0.184 27 N C 1.615 177.152 175.510 0.046 0.000 1.018 27 N CA 1.392 54.521 53.050 0.131 0.000 0.858 27 N CB -0.377 38.138 38.487 0.046 0.000 0.989 27 N HN 0.775 nan 8.380 nan 0.000 0.426 28 W N 1.147 122.461 121.300 0.023 0.000 2.363 28 W HA 0.012 4.674 4.660 0.004 0.000 0.296 28 W C 2.411 178.942 176.519 0.020 0.000 1.212 28 W CA 0.164 57.485 57.345 -0.040 0.000 1.260 28 W CB -0.148 29.279 29.460 -0.056 0.000 1.131 28 W HN 0.001 nan 8.180 nan 0.000 0.530 29 M N -0.833 118.915 119.600 0.246 0.000 2.117 29 M HA -0.192 4.291 4.480 0.005 0.000 0.262 29 M C 2.204 178.463 176.300 -0.068 0.000 1.065 29 M CA 1.231 56.609 55.300 0.130 0.000 1.114 29 M CB -1.931 30.754 32.600 0.141 0.000 1.361 29 M HN 0.199 nan 8.290 nan 0.000 0.408 30 c N 0.666 119.115 118.600 -0.252 0.000 2.425 30 c HA -0.152 4.421 4.570 0.005 0.000 0.277 30 c C 2.816 176.875 174.090 -0.051 0.000 1.280 30 c CA 0.783 56.805 56.329 -0.512 0.000 1.744 30 c CB -1.260 41.087 42.510 -0.271 0.000 1.989 30 c HN 0.521 nan 8.230 nan 0.000 0.491 31 L N 2.097 123.378 121.223 0.098 0.000 1.989 31 L HA 0.020 4.363 4.340 0.005 0.000 0.211 31 L C 2.659 179.568 176.870 0.065 0.000 1.071 31 L CA 2.758 57.658 54.840 0.100 0.000 0.749 31 L CB -1.037 40.992 42.059 -0.051 0.000 0.890 31 L HN 0.344 nan 8.230 nan 0.000 0.431 32 A N -0.743 122.149 122.820 0.120 0.000 1.933 32 A HA -0.218 4.105 4.320 0.005 0.000 0.218 32 A C 2.427 179.940 177.584 -0.118 0.000 1.175 32 A CA 1.801 53.876 52.037 0.064 0.000 0.628 32 A CB -0.670 18.392 19.000 0.103 0.000 0.814 32 A HN 0.457 nan 8.150 nan 0.000 0.444 33 K N -0.813 119.425 120.400 -0.270 0.000 2.009 33 K HA -0.205 4.118 4.320 0.005 0.000 0.210 33 K C 1.793 177.972 176.600 -0.702 0.000 1.049 33 K CA 1.939 57.719 56.287 -0.844 0.000 0.929 33 K CB -0.381 31.572 32.500 -0.912 0.000 0.714 33 K HN 0.703 nan 8.250 nan 0.000 0.440 34 W N 1.349 122.544 121.300 -0.174 0.000 2.584 34 W HA -0.004 4.657 4.660 0.002 0.000 0.264 34 W C 2.246 178.732 176.519 -0.056 0.000 1.264 34 W CA -0.104 57.182 57.345 -0.099 0.000 1.306 34 W CB 0.175 29.595 29.460 -0.067 0.000 1.110 34 W HN 0.135 nan 8.180 nan 0.000 0.606 35 E N -0.245 120.019 120.200 0.106 0.000 2.076 35 E HA -0.108 4.245 4.350 0.005 0.000 0.190 35 E C 1.956 178.582 176.600 0.043 0.000 0.979 35 E CA 1.808 58.269 56.400 0.101 0.000 0.807 35 E CB -0.362 29.392 29.700 0.090 0.000 0.761 35 E HN 0.320 nan 8.360 nan 0.000 0.454 36 S N -2.382 113.290 115.700 -0.046 0.000 2.744 36 S HA 0.296 4.769 4.470 0.005 0.000 0.265 36 S C 1.299 175.822 174.600 -0.129 0.000 1.065 36 S CA 0.502 58.668 58.200 -0.056 0.000 1.191 36 S CB 0.921 64.099 63.200 -0.037 0.000 1.150 36 S HN 0.231 nan 8.310 nan 0.000 0.646 37 G N 1.458 110.084 108.800 -0.290 0.000 2.249 37 G HA2 -0.305 3.658 3.960 0.005 0.000 0.273 37 G HA3 -0.305 3.658 3.960 0.005 0.000 0.273 37 G C 0.259 174.976 174.900 -0.306 0.000 1.036 37 G CA 0.183 45.020 45.100 -0.439 0.000 0.824 37 G HN 0.999 nan 8.290 nan 0.000 0.504 38 Y N -3.183 117.055 120.300 -0.103 0.000 4.032 38 Y HA -0.185 4.369 4.550 0.006 0.000 0.230 38 Y C 0.723 176.637 175.900 0.023 0.000 1.202 38 Y CA 0.387 58.444 58.100 -0.071 0.000 1.878 38 Y CB -2.249 36.200 38.460 -0.018 0.000 1.586 38 Y HN 0.710 nan 8.280 nan 0.000 0.673 39 N N 0.664 119.422 118.700 0.097 0.000 2.446 39 N HA 0.319 5.062 4.740 0.005 0.000 0.265 39 N C 0.965 176.512 175.510 0.062 0.000 0.975 39 N CA 0.273 53.375 53.050 0.085 0.000 0.928 39 N CB 1.244 39.753 38.487 0.036 0.000 1.160 39 N HN 0.218 nan 8.380 nan 0.000 0.495 40 T N 1.314 115.924 114.554 0.093 0.000 2.962 40 T HA -0.171 4.182 4.350 0.005 0.000 0.270 40 T C 1.439 176.180 174.700 0.069 0.000 1.088 40 T CA 1.088 63.233 62.100 0.074 0.000 1.127 40 T CB -0.047 68.885 68.868 0.107 0.000 0.883 40 T HN 0.591 nan 8.240 nan 0.000 0.493 41 R N 1.956 122.493 120.500 0.061 0.000 2.317 41 R HA 0.546 4.889 4.340 0.005 0.000 0.208 41 R C 0.790 177.126 176.300 0.061 0.000 0.914 41 R CA 0.319 56.457 56.100 0.062 0.000 1.060 41 R CB -0.723 29.604 30.300 0.044 0.000 1.015 41 R HN 0.339 nan 8.270 nan 0.000 0.498 42 A N 1.136 123.988 122.820 0.053 0.000 2.520 42 A HA 0.377 4.700 4.320 0.005 0.000 0.245 42 A C -0.000 177.604 177.584 0.034 0.000 1.072 42 A CA 0.588 52.649 52.037 0.039 0.000 0.761 42 A CB -0.116 18.904 19.000 0.033 0.000 1.004 42 A HN 0.591 nan 8.150 nan 0.000 0.499 43 T N -0.059 114.494 114.554 -0.002 0.000 2.909 43 T HA 0.629 4.982 4.350 0.005 0.000 0.299 43 T C -0.916 173.755 174.700 -0.048 0.000 1.073 43 T CA -0.899 61.151 62.100 -0.083 0.000 0.999 43 T CB 1.610 70.400 68.868 -0.131 0.000 1.098 43 T HN 0.687 nan 8.240 nan 0.000 0.477 44 N N 0.801 119.460 118.700 -0.069 0.000 2.500 44 N HA 0.357 5.100 4.740 0.005 0.000 0.291 44 N C -2.011 173.517 175.510 0.029 0.000 1.092 44 N CA -0.687 52.367 53.050 0.006 0.000 0.890 44 N CB 1.311 39.815 38.487 0.028 0.000 1.466 44 N HN 0.763 nan 8.380 nan 0.000 0.507 45 Y N 3.224 123.487 120.300 -0.062 0.000 2.316 45 Y HA 0.444 4.996 4.550 0.004 0.000 0.331 45 Y C -0.514 175.378 175.900 -0.013 0.000 1.083 45 Y CA -0.554 57.518 58.100 -0.047 0.000 1.206 45 Y CB 0.665 39.103 38.460 -0.036 0.000 1.195 45 Y HN 0.473 nan 8.280 nan 0.000 0.497 46 N N 5.967 124.316 118.700 -0.585 0.000 2.589 46 N HA 0.239 4.982 4.740 0.005 0.000 0.232 46 N C 0.500 175.532 175.510 -0.797 0.000 1.015 46 N CA 0.319 53.081 53.050 -0.481 0.000 0.931 46 N CB 1.641 39.985 38.487 -0.238 0.000 1.150 46 N HN 0.878 nan 8.380 nan 0.000 0.512 47 A N 2.111 124.541 122.820 -0.651 0.000 1.978 47 A HA -0.092 4.231 4.320 0.005 0.000 0.220 47 A C 2.073 179.530 177.584 -0.213 0.000 1.170 47 A CA 1.924 53.715 52.037 -0.410 0.000 0.636 47 A CB -0.599 18.358 19.000 -0.072 0.000 0.810 47 A HN 0.603 nan 8.150 nan 0.000 0.448 48 G N 0.381 109.080 108.800 -0.169 0.000 2.418 48 G HA2 -0.206 3.757 3.960 0.005 0.000 0.217 48 G HA3 -0.206 3.757 3.960 0.005 0.000 0.217 48 G C 1.051 175.900 174.900 -0.084 0.000 1.158 48 G CA 1.461 46.506 45.100 -0.091 0.000 0.771 48 G HN 0.710 nan 8.290 nan 0.000 0.545 49 D N -1.983 118.347 120.400 -0.118 0.000 2.469 49 D HA 0.089 4.732 4.640 0.005 0.000 0.215 49 D C 1.125 177.373 176.300 -0.087 0.000 1.154 49 D CA -0.516 53.434 54.000 -0.083 0.000 0.832 49 D CB -0.164 40.599 40.800 -0.062 0.000 1.008 49 D HN 0.263 nan 8.370 nan 0.000 0.506 50 R N -0.369 120.047 120.500 -0.140 0.000 3.878 50 R HA -0.137 4.206 4.340 0.005 0.000 0.330 50 R C -0.248 176.075 176.300 0.039 0.000 1.186 50 R CA 0.972 57.057 56.100 -0.023 0.000 0.885 50 R CB -2.632 27.713 30.300 0.076 0.000 1.377 50 R HN 0.493 nan 8.270 nan 0.000 0.523 51 S N -1.118 114.539 115.700 -0.071 0.000 2.690 51 S HA 0.725 5.198 4.470 0.005 0.000 0.291 51 S C 0.119 174.742 174.600 0.039 0.000 1.138 51 S CA -0.555 57.655 58.200 0.017 0.000 1.013 51 S CB 2.742 65.926 63.200 -0.027 0.000 1.053 51 S HN 0.090 nan 8.310 nan 0.000 0.539 52 T N 1.667 116.296 114.554 0.125 0.000 2.876 52 T HA 0.494 4.847 4.350 0.005 0.000 0.289 52 T C -1.593 173.099 174.700 -0.014 0.000 1.014 52 T CA -0.727 61.386 62.100 0.021 0.000 0.986 52 T CB 1.323 70.135 68.868 -0.094 0.000 1.021 52 T HN 0.641 nan 8.240 nan 0.000 0.458 53 D N 1.704 122.057 120.400 -0.077 0.000 2.193 53 D HA 0.371 5.014 4.640 0.005 0.000 0.244 53 D C -0.929 175.322 176.300 -0.082 0.000 1.064 53 D CA -0.051 53.987 54.000 0.063 0.000 0.845 53 D CB 1.261 42.136 40.800 0.126 0.000 1.148 53 D HN 0.433 nan 8.370 nan 0.000 0.464 54 Y N 0.350 120.756 120.300 0.177 0.000 2.409 54 Y HA 0.490 5.044 4.550 0.007 0.000 0.343 54 Y C 1.163 177.147 175.900 0.141 0.000 0.973 54 Y CA -0.241 57.944 58.100 0.143 0.000 1.064 54 Y CB 2.153 40.692 38.460 0.132 0.000 1.207 54 Y HN 0.660 nan 8.280 nan 0.000 0.452 55 G N 2.025 110.966 108.800 0.235 0.000 2.642 55 G HA2 -0.308 3.655 3.960 0.005 0.000 0.231 55 G HA3 -0.308 3.655 3.960 0.005 0.000 0.231 55 G C 0.622 175.558 174.900 0.059 0.000 1.338 55 G CA 0.001 45.186 45.100 0.142 0.000 0.883 55 G HN 0.846 nan 8.290 nan 0.000 0.570 56 I N -0.833 119.690 120.570 -0.079 0.000 2.361 56 I HA 0.045 4.218 4.170 0.005 0.000 0.251 56 I C 1.904 177.832 176.117 -0.314 0.000 1.133 56 I CA 1.692 62.834 61.300 -0.263 0.000 1.413 56 I CB -0.133 37.572 38.000 -0.492 0.000 1.073 56 I HN 0.362 nan 8.210 nan 0.000 0.424 57 F N 0.640 120.610 119.950 0.035 0.000 2.695 57 F HA 0.239 4.769 4.527 0.006 0.000 0.303 57 F C 0.684 176.596 175.800 0.187 0.000 1.091 57 F CA -0.499 57.499 58.000 -0.003 0.000 1.300 57 F CB -0.199 38.789 39.000 -0.020 0.000 1.071 57 F HN -0.017 nan 8.300 nan 0.000 0.578 58 Q N 0.968 120.974 119.800 0.342 0.000 2.453 58 Q HA -0.207 4.136 4.340 0.005 0.000 0.330 58 Q C -0.274 176.020 176.000 0.491 0.000 1.417 58 Q CA 0.578 56.593 55.803 0.354 0.000 0.902 58 Q CB -1.891 27.021 28.738 0.291 0.000 1.154 58 Q HN 0.470 nan 8.270 nan 0.000 0.395 59 I N 1.104 121.964 120.570 0.482 0.000 2.441 59 I HA 0.100 4.273 4.170 0.005 0.000 0.287 59 I C 1.242 177.628 176.117 0.449 0.000 1.049 59 I CA -0.056 61.511 61.300 0.446 0.000 1.381 59 I CB 0.677 38.901 38.000 0.372 0.000 1.409 59 I HN 0.161 nan 8.210 nan 0.000 0.523 60 N N 3.695 122.680 118.700 0.475 0.000 2.518 60 N HA 0.034 4.777 4.740 0.005 0.000 0.283 60 N C 0.872 176.602 175.510 0.367 0.000 1.119 60 N CA -0.107 53.189 53.050 0.410 0.000 0.983 60 N CB 1.352 40.067 38.487 0.380 0.000 1.139 60 N HN 0.692 nan 8.380 nan 0.000 0.465 61 S N 2.871 118.738 115.700 0.279 0.000 2.603 61 S HA -0.015 4.458 4.470 0.005 0.000 0.220 61 S C 1.632 176.222 174.600 -0.016 0.000 0.967 61 S CA 0.097 58.407 58.200 0.183 0.000 0.920 61 S CB 0.098 63.473 63.200 0.292 0.000 0.773 61 S HN 0.696 nan 8.310 nan 0.000 0.529 62 R N -0.169 120.232 120.500 -0.166 0.000 2.075 62 R HA 0.079 4.422 4.340 0.005 0.000 0.226 62 R C 1.148 177.034 176.300 -0.689 0.000 1.114 62 R CA 1.305 57.104 56.100 -0.502 0.000 0.972 62 R CB -0.154 29.661 30.300 -0.809 0.000 0.869 62 R HN 0.531 nan 8.270 nan 0.000 0.437 63 Y N -2.784 117.324 120.300 -0.320 0.000 2.535 63 Y HA 0.168 4.721 4.550 0.005 0.000 0.266 63 Y C 1.056 176.467 175.900 -0.814 0.000 1.088 63 Y CA -0.095 57.565 58.100 -0.733 0.000 1.285 63 Y CB 0.168 37.886 38.460 -1.236 0.000 1.166 63 Y HN 0.063 nan 8.280 nan 0.000 0.525 64 W N -1.204 120.149 121.300 0.088 0.000 3.033 64 W HA 0.265 4.928 4.660 0.005 0.000 0.250 64 W C 0.413 176.930 176.519 -0.004 0.000 1.105 64 W CA 0.023 57.393 57.345 0.041 0.000 1.655 64 W CB -0.064 29.436 29.460 0.067 0.000 1.001 64 W HN -0.108 nan 8.180 nan 0.000 0.653 65 c N 0.256 118.982 118.600 0.209 0.000 2.667 65 c HA 0.709 5.282 4.570 0.005 0.000 0.323 65 c C -0.375 173.715 174.090 0.000 0.000 1.214 65 c CA -1.157 55.218 56.329 0.075 0.000 1.721 65 c CB 0.872 43.408 42.510 0.044 0.000 2.275 65 c HN 0.227 nan 8.230 nan 0.000 0.491 66 N N 0.872 119.548 118.700 -0.040 0.000 2.419 66 N HA 0.430 5.173 4.740 0.005 0.000 0.277 66 N C 0.090 175.561 175.510 -0.065 0.000 1.006 66 N CA -0.124 52.899 53.050 -0.045 0.000 0.923 66 N CB 1.087 39.551 38.487 -0.038 0.000 1.140 66 N HN 0.864 nan 8.380 nan 0.000 0.488 67 D N 2.014 122.397 120.400 -0.030 0.000 2.469 67 D HA 0.210 4.853 4.640 0.005 0.000 0.213 67 D C 1.181 177.491 176.300 0.017 0.000 1.135 67 D CA 0.313 54.306 54.000 -0.012 0.000 0.834 67 D CB -0.227 40.613 40.800 0.068 0.000 1.009 67 D HN 0.687 nan 8.370 nan 0.000 0.507 68 G N 1.915 110.719 108.800 0.007 0.000 2.304 68 G HA2 -0.424 3.539 3.960 0.005 0.000 0.252 68 G HA3 -0.424 3.539 3.960 0.005 0.000 0.252 68 G C 0.999 175.910 174.900 0.017 0.000 1.014 68 G CA 0.747 45.852 45.100 0.008 0.000 0.619 68 G HN 0.624 nan 8.290 nan 0.000 0.525 69 K N -0.072 120.350 120.400 0.037 0.000 2.387 69 K HA 0.412 4.735 4.320 0.005 0.000 0.203 69 K C 0.062 176.693 176.600 0.052 0.000 1.030 69 K CA 0.416 56.728 56.287 0.042 0.000 1.099 69 K CB 0.546 33.075 32.500 0.048 0.000 0.863 69 K HN 0.200 nan 8.250 nan 0.000 0.529 70 T N 3.990 118.569 114.554 0.041 0.000 2.749 70 T HA 0.323 4.676 4.350 0.005 0.000 0.287 70 T C -2.587 172.101 174.700 -0.021 0.000 0.970 70 T CA -1.584 60.530 62.100 0.024 0.000 0.980 70 T CB 1.484 70.360 68.868 0.014 0.000 0.924 70 T HN 0.053 nan 8.240 nan 0.000 0.456 71 P HA 0.309 nan 4.420 nan 0.000 0.271 71 P C 0.934 178.183 177.300 -0.084 0.000 1.218 71 P CA 0.181 63.256 63.100 -0.042 0.000 0.780 71 P CB 0.329 32.012 31.700 -0.029 0.000 0.901 72 G N 0.865 109.617 108.800 -0.081 0.000 2.249 72 G HA2 -0.115 3.848 3.960 0.005 0.000 0.273 72 G HA3 -0.115 3.848 3.960 0.005 0.000 0.273 72 G C 0.443 175.249 174.900 -0.156 0.000 1.036 72 G CA 0.043 45.080 45.100 -0.104 0.000 0.824 72 G HN 0.839 nan 8.290 nan 0.000 0.504 73 A N -1.213 121.524 122.820 -0.139 0.000 2.407 73 A HA 0.695 5.018 4.320 0.005 0.000 0.248 73 A C 1.349 178.841 177.584 -0.153 0.000 1.082 73 A CA 0.541 52.475 52.037 -0.171 0.000 0.785 73 A CB 1.074 20.006 19.000 -0.114 0.000 1.020 73 A HN 0.969 nan 8.150 nan 0.000 0.489 74 V N 1.491 121.291 119.914 -0.191 0.000 3.212 74 V HA 0.037 4.160 4.120 0.005 0.000 0.244 74 V C 0.948 176.925 176.094 -0.195 0.000 1.151 74 V CA 0.845 63.041 62.300 -0.172 0.000 1.119 74 V CB -1.014 30.697 31.823 -0.187 0.000 0.838 74 V HN 1.046 nan 8.190 nan 0.000 0.470 75 N N 0.511 119.091 118.700 -0.199 0.000 2.714 75 N HA -0.248 4.495 4.740 0.005 0.000 0.253 75 N C 0.809 176.085 175.510 -0.390 0.000 1.024 75 N CA 0.798 53.716 53.050 -0.220 0.000 0.726 75 N CB -0.883 37.488 38.487 -0.194 0.000 0.908 75 N HN 0.542 nan 8.380 nan 0.000 0.542 76 A N -0.792 121.886 122.820 -0.237 0.000 2.015 76 A HA -0.090 4.233 4.320 0.005 0.000 0.219 76 A C 2.317 179.910 177.584 0.015 0.000 1.163 76 A CA 1.433 53.384 52.037 -0.143 0.000 0.646 76 A CB -0.345 18.611 19.000 -0.073 0.000 0.806 76 A HN 0.670 nan 8.150 nan 0.000 0.448 77 c N -1.696 116.974 118.600 0.117 0.000 2.562 77 c HA 0.211 4.784 4.570 0.005 0.000 0.266 77 c C 0.602 174.792 174.090 0.166 0.000 1.382 77 c CA 0.093 56.531 56.329 0.181 0.000 1.742 77 c CB -1.935 40.693 42.510 0.197 0.000 1.812 77 c HN 0.801 nan 8.230 nan 0.000 0.559 78 H N -0.758 118.363 119.070 0.086 0.000 2.677 78 H HA -0.139 4.420 4.556 0.005 0.000 0.321 78 H C -0.385 174.967 175.328 0.040 0.000 1.171 78 H CA 0.588 56.666 56.048 0.050 0.000 1.139 78 H CB -1.458 28.330 29.762 0.042 0.000 1.515 78 H HN 0.455 nan 8.280 nan 0.000 0.423 79 L N 0.008 121.280 121.223 0.081 0.000 2.472 79 L HA 0.386 4.729 4.340 0.005 0.000 0.260 79 L C 0.101 176.976 176.870 0.008 0.000 0.963 79 L CA -0.874 53.998 54.840 0.053 0.000 0.829 79 L CB 2.211 44.306 42.059 0.060 0.000 1.348 79 L HN 0.262 nan 8.230 nan 0.000 0.408 80 S N 0.446 116.140 115.700 -0.009 0.000 2.549 80 S HA 0.026 4.499 4.470 0.005 0.000 0.283 80 S C 1.193 175.727 174.600 -0.109 0.000 1.320 80 S CA -0.593 57.575 58.200 -0.053 0.000 1.058 80 S CB 0.777 63.952 63.200 -0.041 0.000 0.882 80 S HN 0.746 nan 8.310 nan 0.000 0.498 81 c N 3.797 122.263 118.600 -0.224 0.000 2.410 81 c HA -0.044 4.529 4.570 0.005 0.000 0.281 81 c C 3.027 176.887 174.090 -0.385 0.000 1.318 81 c CA 1.045 57.096 56.329 -0.464 0.000 1.776 81 c CB -1.869 39.972 42.510 -1.116 0.000 1.942 81 c HN 1.003 nan 8.230 nan 0.000 0.508 82 S N 0.920 116.487 115.700 -0.223 0.000 2.419 82 S HA -0.135 4.338 4.470 0.005 0.000 0.235 82 S C 1.974 176.552 174.600 -0.037 0.000 1.019 82 S CA 1.403 59.549 58.200 -0.091 0.000 0.982 82 S CB -0.241 62.932 63.200 -0.045 0.000 0.789 82 S HN 0.653 nan 8.310 nan 0.000 0.490 83 A N 0.817 123.615 122.820 -0.037 0.000 2.070 83 A HA 0.141 4.464 4.320 0.005 0.000 0.220 83 A C 1.855 179.452 177.584 0.021 0.000 1.159 83 A CA 0.966 53.003 52.037 -0.001 0.000 0.656 83 A CB -0.481 18.523 19.000 0.006 0.000 0.800 83 A HN 0.608 nan 8.150 nan 0.000 0.453 84 L N -0.936 120.301 121.223 0.023 0.000 2.611 84 L HA 0.191 4.534 4.340 0.005 0.000 0.229 84 L C 0.979 177.913 176.870 0.106 0.000 1.137 84 L CA 0.047 54.934 54.840 0.079 0.000 0.901 84 L CB -0.003 42.129 42.059 0.122 0.000 1.098 84 L HN 0.310 nan 8.230 nan 0.000 0.456 85 L N -0.994 120.281 121.223 0.086 0.000 2.808 85 L HA 0.212 4.555 4.340 0.005 0.000 0.246 85 L C 0.628 177.536 176.870 0.063 0.000 1.153 85 L CA -0.122 54.777 54.840 0.098 0.000 0.956 85 L CB 0.234 42.367 42.059 0.123 0.000 1.270 85 L HN 0.274 nan 8.230 nan 0.000 0.528 86 Q N 0.153 119.983 119.800 0.050 0.000 2.382 86 Q HA 0.020 4.363 4.340 0.005 0.000 0.229 86 Q C 0.200 176.227 176.000 0.044 0.000 1.006 86 Q CA -0.394 55.432 55.803 0.037 0.000 0.916 86 Q CB 1.269 30.025 28.738 0.031 0.000 1.235 86 Q HN 0.034 nan 8.270 nan 0.000 0.512 87 D N 0.139 120.554 120.400 0.025 0.000 2.183 87 D HA -0.092 4.551 4.640 0.005 0.000 0.203 87 D C 0.166 176.500 176.300 0.056 0.000 0.969 87 D CA 0.889 54.897 54.000 0.013 0.000 0.842 87 D CB 0.070 40.845 40.800 -0.042 0.000 0.957 87 D HN 0.343 nan 8.370 nan 0.000 0.484 88 N N 1.184 119.913 118.700 0.047 0.000 2.458 88 N HA 0.034 4.777 4.740 0.005 0.000 0.270 88 N C 0.845 176.396 175.510 0.068 0.000 1.102 88 N CA -0.085 53.003 53.050 0.064 0.000 0.967 88 N CB 0.985 39.490 38.487 0.030 0.000 1.078 88 N HN 0.102 nan 8.380 nan 0.000 0.471 89 I N 1.201 121.818 120.570 0.077 0.000 3.875 89 I HA 0.244 4.417 4.170 0.005 0.000 0.329 89 I C 1.488 177.605 176.117 -0.000 0.000 1.295 89 I CA -0.305 61.008 61.300 0.021 0.000 1.129 89 I CB 0.154 38.118 38.000 -0.060 0.000 1.008 89 I HN 0.333 nan 8.210 nan 0.000 0.413 90 A N 1.901 124.722 122.820 0.002 0.000 1.908 90 A HA -0.214 4.109 4.320 0.005 0.000 0.218 90 A C 1.912 179.488 177.584 -0.013 0.000 1.181 90 A CA 2.265 54.292 52.037 -0.017 0.000 0.627 90 A CB -0.575 18.418 19.000 -0.012 0.000 0.818 90 A HN 0.492 nan 8.150 nan 0.000 0.445 91 D N -0.142 120.263 120.400 0.008 0.000 2.144 91 D HA -0.001 4.642 4.640 0.005 0.000 0.200 91 D C 2.255 178.577 176.300 0.037 0.000 0.978 91 D CA 1.374 55.386 54.000 0.019 0.000 0.833 91 D CB -0.441 40.375 40.800 0.026 0.000 0.961 91 D HN 0.426 nan 8.370 nan 0.000 0.470 92 A N 0.729 123.585 122.820 0.060 0.000 1.902 92 A HA -0.147 4.176 4.320 0.005 0.000 0.217 92 A C 2.540 180.208 177.584 0.141 0.000 1.181 92 A CA 1.213 53.331 52.037 0.134 0.000 0.623 92 A CB -0.773 18.308 19.000 0.135 0.000 0.818 92 A HN 0.142 nan 8.150 nan 0.000 0.443 93 V N -0.207 119.740 119.914 0.056 0.000 2.343 93 V HA -0.244 3.879 4.120 0.005 0.000 0.247 93 V C 3.062 179.038 176.094 -0.197 0.000 1.051 93 V CA 1.919 64.156 62.300 -0.106 0.000 1.036 93 V CB -1.174 30.554 31.823 -0.158 0.000 0.654 93 V HN 0.627 nan 8.190 nan 0.000 0.451 94 A N -1.204 121.545 122.820 -0.118 0.000 1.908 94 A HA -0.302 4.021 4.320 0.005 0.000 0.218 94 A C 2.414 179.948 177.584 -0.084 0.000 1.181 94 A CA 2.189 54.160 52.037 -0.110 0.000 0.627 94 A CB -1.178 17.795 19.000 -0.044 0.000 0.818 94 A HN 0.614 nan 8.150 nan 0.000 0.445 95 c N -0.882 117.699 118.600 -0.032 0.000 2.457 95 c HA 0.201 4.774 4.570 0.005 0.000 0.278 95 c C 3.155 177.187 174.090 -0.096 0.000 1.309 95 c CA 0.982 57.305 56.329 -0.009 0.000 1.735 95 c CB -1.305 41.243 42.510 0.063 0.000 1.992 95 c HN 0.670 nan 8.230 nan 0.000 0.493 96 A N 0.399 123.147 122.820 -0.119 0.000 1.933 96 A HA -0.169 4.154 4.320 0.005 0.000 0.218 96 A C 2.202 179.712 177.584 -0.124 0.000 1.175 96 A CA 1.778 53.728 52.037 -0.144 0.000 0.628 96 A CB -0.571 18.107 19.000 -0.537 0.000 0.814 96 A HN 0.753 nan 8.150 nan 0.000 0.444 97 K N -0.849 119.390 120.400 -0.268 0.000 2.063 97 K HA -0.198 4.125 4.320 0.005 0.000 0.208 97 K C 2.318 178.922 176.600 0.007 0.000 1.048 97 K CA 1.614 57.743 56.287 -0.263 0.000 0.928 97 K CB -0.155 31.972 32.500 -0.622 0.000 0.713 97 K HN 0.362 nan 8.250 nan 0.000 0.442 98 R N 1.360 121.838 120.500 -0.037 0.000 2.081 98 R HA -0.111 4.232 4.340 0.005 0.000 0.235 98 R C 1.880 178.128 176.300 -0.087 0.000 1.131 98 R CA 1.394 57.507 56.100 0.021 0.000 0.960 98 R CB -0.772 29.576 30.300 0.081 0.000 0.856 98 R HN -0.027 nan 8.270 nan 0.000 0.436 99 V N 0.660 120.335 119.914 -0.398 0.000 2.287 99 V HA -0.240 3.883 4.120 0.005 0.000 0.248 99 V C 2.223 178.140 176.094 -0.295 0.000 1.053 99 V CA 1.926 63.737 62.300 -0.815 0.000 1.027 99 V CB -0.664 30.459 31.823 -1.167 0.000 0.646 99 V HN 0.479 nan 8.190 nan 0.000 0.447 100 V N -1.626 118.254 119.914 -0.056 0.000 3.510 100 V HA 0.026 4.149 4.120 0.005 0.000 0.270 100 V C 2.096 178.232 176.094 0.070 0.000 1.201 100 V CA 1.108 63.435 62.300 0.044 0.000 1.166 100 V CB -1.003 30.922 31.823 0.170 0.000 0.825 100 V HN 0.417 nan 8.190 nan 0.000 0.484 101 R N 0.327 120.882 120.500 0.091 0.000 2.236 101 R HA 0.089 4.432 4.340 0.005 0.000 0.208 101 R C 0.200 176.532 176.300 0.054 0.000 1.036 101 R CA 0.450 56.600 56.100 0.083 0.000 1.001 101 R CB -0.094 30.276 30.300 0.118 0.000 0.896 101 R HN 0.533 nan 8.270 nan 0.000 0.464 102 D N -0.018 120.414 120.400 0.054 0.000 2.344 102 D HA 0.065 4.708 4.640 0.005 0.000 0.244 102 D C -1.499 174.804 176.300 0.004 0.000 1.134 102 D CA -1.960 52.070 54.000 0.049 0.000 0.930 102 D CB 0.801 41.659 40.800 0.097 0.000 1.175 102 D HN -0.219 nan 8.370 nan 0.000 0.437 103 P HA -0.151 nan 4.420 nan 0.000 0.216 103 P C 1.095 178.374 177.300 -0.036 0.000 1.150 103 P CA 1.226 64.314 63.100 -0.020 0.000 0.843 103 P CB 0.275 31.965 31.700 -0.015 0.000 0.787 104 Q N -1.088 118.686 119.800 -0.042 0.000 2.291 104 Q HA -0.009 4.334 4.340 0.005 0.000 0.205 104 Q C 1.374 177.315 176.000 -0.098 0.000 0.970 104 Q CA 0.900 56.668 55.803 -0.058 0.000 0.876 104 Q CB -0.522 28.179 28.738 -0.061 0.000 0.935 104 Q HN 0.218 nan 8.270 nan 0.000 0.455 105 G N 1.169 109.908 108.800 -0.101 0.000 2.574 105 G HA2 -0.382 3.581 3.960 0.005 0.000 0.286 105 G HA3 -0.382 3.581 3.960 0.005 0.000 0.286 105 G C 0.473 175.255 174.900 -0.196 0.000 1.212 105 G CA 0.180 45.193 45.100 -0.146 0.000 0.979 105 G HN 0.435 nan 8.290 nan 0.000 0.557 106 I N 1.507 121.860 120.570 -0.362 0.000 3.176 106 I HA 0.059 4.232 4.170 0.005 0.000 0.275 106 I C 2.614 178.555 176.117 -0.294 0.000 1.298 106 I CA 1.034 62.084 61.300 -0.418 0.000 1.445 106 I CB -0.196 37.163 38.000 -1.069 0.000 1.075 106 I HN 0.469 nan 8.210 nan 0.000 0.482 107 R N 0.447 120.798 120.500 -0.249 0.000 2.328 107 R HA -0.041 4.303 4.340 0.005 0.000 0.207 107 R C 2.238 178.570 176.300 0.054 0.000 1.056 107 R CA 0.786 56.899 56.100 0.021 0.000 1.016 107 R CB -0.299 30.029 30.300 0.047 0.000 0.872 107 R HN 0.407 nan 8.270 nan 0.000 0.471 108 A N 0.919 123.703 122.820 -0.060 0.000 1.978 108 A HA -0.142 4.181 4.320 0.005 0.000 0.220 108 A C 0.452 177.966 177.584 -0.116 0.000 1.170 108 A CA 0.727 52.655 52.037 -0.182 0.000 0.636 108 A CB -0.219 18.502 19.000 -0.464 0.000 0.810 108 A HN 0.304 nan 8.150 nan 0.000 0.448 109 W N 0.680 121.998 121.300 0.029 0.000 2.342 109 W HA 0.359 5.022 4.660 0.005 0.000 0.310 109 W C 1.370 177.980 176.519 0.151 0.000 1.128 109 W CA -0.166 57.238 57.345 0.099 0.000 1.322 109 W CB 0.879 30.403 29.460 0.106 0.000 1.251 109 W HN 0.218 nan 8.180 nan 0.000 0.439 110 V N 2.456 122.554 119.914 0.307 0.000 2.392 110 V HA -0.276 3.847 4.120 0.005 0.000 0.249 110 V C 1.954 178.177 176.094 0.214 0.000 1.059 110 V CA 2.473 64.904 62.300 0.219 0.000 1.051 110 V CB -0.901 31.004 31.823 0.136 0.000 0.658 110 V HN 0.532 nan 8.190 nan 0.000 0.455 111 A N -0.549 122.416 122.820 0.242 0.000 1.978 111 A HA -0.240 4.084 4.320 0.005 0.000 0.220 111 A C 1.913 179.585 177.584 0.146 0.000 1.170 111 A CA 1.929 54.064 52.037 0.164 0.000 0.636 111 A CB -1.219 17.904 19.000 0.206 0.000 0.810 111 A HN 0.918 nan 8.150 nan 0.000 0.448 112 W N 0.721 122.068 121.300 0.078 0.000 2.388 112 W HA -0.158 4.505 4.660 0.005 0.000 0.294 112 W C 2.330 178.848 176.519 -0.001 0.000 1.212 112 W CA 1.849 59.208 57.345 0.024 0.000 1.271 112 W CB -0.072 29.405 29.460 0.028 0.000 1.126 112 W HN 0.268 nan 8.180 nan 0.000 0.535 113 R N -0.124 120.475 120.500 0.165 0.000 2.081 113 R HA -0.155 4.188 4.340 0.005 0.000 0.235 113 R C 1.830 178.017 176.300 -0.190 0.000 1.131 113 R CA 1.680 57.754 56.100 -0.043 0.000 0.960 113 R CB -0.778 29.586 30.300 0.107 0.000 0.856 113 R HN 0.204 nan 8.270 nan 0.000 0.436 114 N N 0.252 118.873 118.700 -0.131 0.000 2.171 114 N HA -0.081 4.662 4.740 0.005 0.000 0.184 114 N C 1.527 176.862 175.510 -0.292 0.000 1.021 114 N CA 1.107 54.050 53.050 -0.178 0.000 0.854 114 N CB 0.014 38.417 38.487 -0.138 0.000 0.994 114 N HN 0.141 nan 8.380 nan 0.000 0.426 115 R N -0.923 119.355 120.500 -0.370 0.000 2.307 115 R HA 0.311 4.654 4.340 0.005 0.000 0.200 115 R C 1.051 177.112 176.300 -0.399 0.000 0.893 115 R CA 0.192 55.987 56.100 -0.509 0.000 1.042 115 R CB 0.155 29.950 30.300 -0.841 0.000 1.059 115 R HN 0.282 nan 8.270 nan 0.000 0.530 116 c N -0.401 117.888 118.600 -0.519 0.000 2.683 116 c HA 0.185 4.758 4.570 0.005 0.000 0.491 116 c C 1.233 174.860 174.090 -0.771 0.000 1.342 116 c CA -0.440 55.533 56.329 -0.593 0.000 2.476 116 c CB 0.058 42.084 42.510 -0.807 0.000 3.150 116 c HN 0.363 nan 8.230 nan 0.000 0.551 117 Q N 2.229 121.314 119.800 -1.192 0.000 2.315 117 Q HA 0.025 4.368 4.340 0.005 0.000 0.289 117 Q C -0.102 175.654 176.000 -0.407 0.000 1.044 117 Q CA 0.766 55.980 55.803 -0.981 0.000 0.920 117 Q CB 0.213 28.423 28.738 -0.880 0.000 1.214 117 Q HN 0.553 nan 8.270 nan 0.000 0.392 118 N N 1.966 120.533 118.700 -0.222 0.000 2.714 118 N HA -0.205 4.538 4.740 0.005 0.000 0.250 118 N C -1.201 174.245 175.510 -0.107 0.000 1.117 118 N CA 1.272 54.252 53.050 -0.117 0.000 0.719 118 N CB -0.740 37.688 38.487 -0.098 0.000 1.081 118 N HN 0.619 nan 8.380 nan 0.000 0.557 119 R N -0.187 120.245 120.500 -0.114 0.000 2.888 119 R HA 0.293 4.636 4.340 0.005 0.000 0.266 119 R C -0.658 175.634 176.300 -0.014 0.000 1.020 119 R CA -0.869 55.190 56.100 -0.068 0.000 0.963 119 R CB 1.226 31.478 30.300 -0.081 0.000 1.197 119 R HN -0.101 nan 8.270 nan 0.000 0.481 120 D N 1.842 122.244 120.400 0.004 0.000 2.338 120 D HA 0.063 4.706 4.640 0.005 0.000 0.255 120 D C 0.661 177.000 176.300 0.065 0.000 1.237 120 D CA 0.001 54.016 54.000 0.025 0.000 0.883 120 D CB 1.322 42.125 40.800 0.005 0.000 1.087 120 D HN 0.373 nan 8.370 nan 0.000 0.485 121 V N 2.623 122.608 119.914 0.118 0.000 3.427 121 V HA 0.228 4.351 4.120 0.005 0.000 0.305 121 V C 1.774 177.998 176.094 0.217 0.000 1.412 121 V CA -0.313 62.142 62.300 0.258 0.000 1.086 121 V CB 0.047 32.071 31.823 0.335 0.000 0.964 121 V HN 0.284 nan 8.190 nan 0.000 0.439 122 R N 2.222 122.780 120.500 0.097 0.000 2.159 122 R HA -0.189 4.154 4.340 0.005 0.000 0.237 122 R C 2.300 178.614 176.300 0.023 0.000 1.131 122 R CA 1.925 58.068 56.100 0.072 0.000 0.982 122 R CB -0.730 29.592 30.300 0.037 0.000 0.868 122 R HN 0.946 nan 8.270 nan 0.000 0.453 123 Q N -0.319 119.425 119.800 -0.093 0.000 2.197 123 Q HA -0.205 4.139 4.340 0.005 0.000 0.207 123 Q C 1.238 177.135 176.000 -0.171 0.000 0.984 123 Q CA 1.724 57.411 55.803 -0.194 0.000 0.869 123 Q CB -0.623 27.910 28.738 -0.343 0.000 0.906 123 Q HN 0.369 nan 8.270 nan 0.000 0.426 124 Y N 1.183 121.533 120.300 0.083 0.000 2.421 124 Y HA -0.084 4.469 4.550 0.004 0.000 0.292 124 Y C 2.271 178.209 175.900 0.063 0.000 1.136 124 Y CA 1.193 59.349 58.100 0.094 0.000 1.255 124 Y CB 0.120 38.659 38.460 0.132 0.000 0.991 124 Y HN 0.254 nan 8.280 nan 0.000 0.552 125 V N -3.493 116.520 119.914 0.164 0.000 3.528 125 V HA 0.181 4.304 4.120 0.005 0.000 0.294 125 V C 0.371 176.501 176.094 0.059 0.000 1.404 125 V CA -0.439 61.924 62.300 0.104 0.000 1.065 125 V CB -0.269 31.618 31.823 0.106 0.000 0.904 125 V HN 0.027 nan 8.190 nan 0.000 0.435 126 Q N 1.940 121.765 119.800 0.042 0.000 2.300 126 Q HA 0.353 4.696 4.340 0.005 0.000 0.280 126 Q C 1.355 177.366 176.000 0.018 0.000 1.033 126 Q CA 1.152 56.969 55.803 0.023 0.000 0.903 126 Q CB 0.517 29.259 28.738 0.007 0.000 1.195 126 Q HN 0.977 nan 8.270 nan 0.000 0.386 127 G N 1.640 110.450 108.800 0.016 0.000 2.184 127 G HA2 -0.316 3.647 3.960 0.005 0.000 0.264 127 G HA3 -0.316 3.647 3.960 0.005 0.000 0.264 127 G C 0.661 175.569 174.900 0.012 0.000 0.975 127 G CA 0.199 45.306 45.100 0.012 0.000 0.642 127 G HN 0.671 nan 8.290 nan 0.000 0.536 128 c N 0.400 119.010 118.600 0.016 0.000 2.696 128 c HA 0.548 5.121 4.570 0.005 0.000 0.264 128 c C 2.320 176.416 174.090 0.011 0.000 1.288 128 c CA 0.688 57.024 56.329 0.012 0.000 1.717 128 c CB -0.875 41.642 42.510 0.012 0.000 1.893 128 c HN 2.076 nan 8.230 nan 0.000 0.577 129 G N 1.129 109.938 108.800 0.014 0.000 2.137 129 G HA2 -0.157 3.806 3.960 0.005 0.000 0.237 129 G HA3 -0.157 3.806 3.960 0.005 0.000 0.237 129 G C 0.039 174.949 174.900 0.016 0.000 1.002 129 G CA 0.587 45.694 45.100 0.013 0.000 0.702 129 G HN 0.929 nan 8.290 nan 0.000 0.515 130 V N 0.000 119.927 119.914 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 0.026 0.000 1.235 130 V CB 0.000 31.840 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556