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 1ip5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQAIRAWV 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 0.000 176.576 176.600 -0.040 0.000 0.988 1 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 1 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 2 V N 4.851 124.735 119.914 -0.051 0.000 2.313 2 V HA 0.403 4.526 4.120 0.004 0.000 0.278 2 V C -0.248 175.873 176.094 0.045 0.000 1.017 2 V CA -0.632 61.702 62.300 0.056 0.000 0.823 2 V CB 0.180 32.031 31.823 0.046 0.000 1.010 2 V HN 0.566 nan 8.190 nan 0.000 0.443 3 F N 2.313 122.271 119.950 0.014 0.000 2.496 3 F HA 0.230 4.759 4.527 0.003 0.000 0.344 3 F C 1.229 177.012 175.800 -0.029 0.000 1.155 3 F CA 0.186 58.160 58.000 -0.045 0.000 1.302 3 F CB 0.632 39.548 39.000 -0.140 0.000 1.159 3 F HN 0.461 nan 8.300 nan 0.000 0.595 4 E N 1.700 121.984 120.200 0.139 0.000 2.319 4 E HA 0.174 4.527 4.350 0.004 0.000 0.268 4 E C 0.937 177.516 176.600 -0.034 0.000 1.050 4 E CA -0.648 55.797 56.400 0.074 0.000 0.878 4 E CB 1.281 31.006 29.700 0.041 0.000 1.066 4 E HN 0.550 nan 8.360 nan 0.000 0.406 5 R N 1.534 121.998 120.500 -0.060 0.000 2.154 5 R HA -0.256 4.087 4.340 0.004 0.000 0.236 5 R C 1.794 178.004 176.300 -0.150 0.000 1.121 5 R CA 2.578 58.567 56.100 -0.186 0.000 0.915 5 R CB -0.625 29.697 30.300 0.037 0.000 0.856 5 R HN 0.689 nan 8.270 nan 0.000 0.431 6 c N 0.639 119.212 118.600 -0.046 0.000 2.422 6 c HA -0.037 4.535 4.570 0.004 0.000 0.279 6 c C 2.575 176.652 174.090 -0.022 0.000 1.305 6 c CA 0.799 57.113 56.329 -0.026 0.000 1.757 6 c CB -0.971 41.539 42.510 -0.001 0.000 1.962 6 c HN 0.675 nan 8.230 nan 0.000 0.499 7 E N 0.640 120.844 120.200 0.006 0.000 2.085 7 E HA -0.247 4.106 4.350 0.004 0.000 0.194 7 E C 2.049 178.696 176.600 0.078 0.000 0.994 7 E CA 1.202 57.646 56.400 0.074 0.000 0.801 7 E CB -0.173 29.604 29.700 0.129 0.000 0.743 7 E HN 0.528 nan 8.360 nan 0.000 0.453 8 L N 0.830 122.023 121.223 -0.050 0.000 2.056 8 L HA -0.020 4.322 4.340 0.004 0.000 0.207 8 L C 2.307 179.018 176.870 -0.266 0.000 1.078 8 L CA 2.068 56.684 54.840 -0.375 0.000 0.749 8 L CB -0.758 40.893 42.059 -0.681 0.000 0.901 8 L HN 0.163 nan 8.230 nan 0.000 0.433 9 A N -0.206 122.512 122.820 -0.170 0.000 1.892 9 A HA -0.257 4.066 4.320 0.004 0.000 0.218 9 A C 2.442 179.991 177.584 -0.058 0.000 1.188 9 A CA 2.075 54.060 52.037 -0.085 0.000 0.631 9 A CB -0.597 18.386 19.000 -0.029 0.000 0.822 9 A HN 0.516 nan 8.150 nan 0.000 0.447 10 R N -1.267 119.208 120.500 -0.041 0.000 2.115 10 R HA -0.060 4.283 4.340 0.004 0.000 0.230 10 R C 2.242 178.523 176.300 -0.032 0.000 1.111 10 R CA 1.596 57.683 56.100 -0.021 0.000 0.976 10 R CB -0.610 29.690 30.300 -0.001 0.000 0.870 10 R HN 0.541 nan 8.270 nan 0.000 0.445 11 T N 1.641 116.166 114.554 -0.049 0.000 2.746 11 T HA -0.077 4.276 4.350 0.004 0.000 0.267 11 T C 1.876 176.510 174.700 -0.109 0.000 1.039 11 T CA 1.018 63.084 62.100 -0.056 0.000 1.142 11 T CB -0.098 68.738 68.868 -0.053 0.000 0.866 11 T HN 0.122 nan 8.240 nan 0.000 0.444 12 L N 0.566 121.695 121.223 -0.158 0.000 2.056 12 L HA -0.064 4.279 4.340 0.004 0.000 0.207 12 L C 2.705 179.502 176.870 -0.121 0.000 1.078 12 L CA 1.303 56.040 54.840 -0.172 0.000 0.749 12 L CB -0.446 41.507 42.059 -0.176 0.000 0.901 12 L HN 0.200 nan 8.230 nan 0.000 0.433 13 K N 0.422 120.782 120.400 -0.066 0.000 2.032 13 K HA -0.237 4.086 4.320 0.004 0.000 0.209 13 K C 2.314 178.895 176.600 -0.032 0.000 1.048 13 K CA 1.509 57.779 56.287 -0.028 0.000 0.927 13 K CB -0.012 32.485 32.500 -0.004 0.000 0.712 13 K HN 0.038 nan 8.250 nan 0.000 0.441 14 R N 0.357 120.837 120.500 -0.034 0.000 2.127 14 R HA -0.042 4.301 4.340 0.004 0.000 0.238 14 R C 1.875 178.151 176.300 -0.040 0.000 1.134 14 R CA 1.154 57.239 56.100 -0.026 0.000 0.975 14 R CB -0.076 30.213 30.300 -0.019 0.000 0.865 14 R HN 0.231 nan 8.270 nan 0.000 0.447 15 L N -0.769 120.411 121.223 -0.071 0.000 2.599 15 L HA 0.179 4.522 4.340 0.004 0.000 0.230 15 L C 0.956 177.757 176.870 -0.115 0.000 1.141 15 L CA 0.444 55.226 54.840 -0.098 0.000 0.877 15 L CB 0.258 42.237 42.059 -0.133 0.000 1.009 15 L HN 0.504 nan 8.230 nan 0.000 0.447 16 G N -0.693 108.063 108.800 -0.074 0.000 2.137 16 G HA2 -0.271 3.692 3.960 0.004 0.000 0.237 16 G HA3 -0.271 3.692 3.960 0.004 0.000 0.237 16 G C 0.764 175.646 174.900 -0.031 0.000 1.002 16 G CA 0.191 45.273 45.100 -0.031 0.000 0.702 16 G HN 0.138 nan 8.290 nan 0.000 0.515 17 M N 0.223 119.756 119.600 -0.111 0.000 2.514 17 M HA 0.139 4.622 4.480 0.004 0.000 0.258 17 M C 0.860 177.260 176.300 0.167 0.000 1.119 17 M CA 0.232 55.442 55.300 -0.151 0.000 1.111 17 M CB -0.461 31.791 32.600 -0.580 0.000 1.390 17 M HN 0.240 nan 8.290 nan 0.000 0.475 18 D N 1.451 121.929 120.400 0.130 0.000 2.346 18 D HA 0.255 4.898 4.640 0.004 0.000 0.267 18 D C 1.159 177.567 176.300 0.181 0.000 1.320 18 D CA 1.144 55.246 54.000 0.170 0.000 0.951 18 D CB 0.019 40.879 40.800 0.100 0.000 1.079 18 D HN 0.588 nan 8.370 nan 0.000 0.509 19 G N 3.759 112.689 108.800 0.217 0.000 2.143 19 G HA2 -0.337 3.625 3.960 0.004 0.000 0.249 19 G HA3 -0.337 3.625 3.960 0.004 0.000 0.249 19 G C 0.284 175.280 174.900 0.159 0.000 0.981 19 G CA 0.159 45.345 45.100 0.144 0.000 0.665 19 G HN 0.606 nan 8.290 nan 0.000 0.528 20 Y N 2.424 122.835 120.300 0.185 0.000 2.650 20 Y HA 0.337 4.889 4.550 0.004 0.000 0.331 20 Y C 1.501 177.476 175.900 0.126 0.000 1.165 20 Y CA 0.443 58.640 58.100 0.162 0.000 1.473 20 Y CB 0.320 38.903 38.460 0.204 0.000 1.224 20 Y HN 0.360 nan 8.280 nan 0.000 0.533 21 R N 4.226 124.423 120.500 -0.505 0.000 3.416 21 R HA -0.213 4.129 4.340 0.004 0.000 0.263 21 R C 1.015 177.221 176.300 -0.156 0.000 1.053 21 R CA 0.968 56.857 56.100 -0.352 0.000 0.705 21 R CB -2.200 27.888 30.300 -0.353 0.000 1.124 21 R HN 1.419 nan 8.270 nan 0.000 0.444 22 G N -0.492 108.247 108.800 -0.101 0.000 2.168 22 G HA2 -0.332 3.631 3.960 0.004 0.000 0.263 22 G HA3 -0.332 3.631 3.960 0.004 0.000 0.263 22 G C 0.284 175.140 174.900 -0.074 0.000 0.977 22 G CA 0.423 45.483 45.100 -0.068 0.000 0.659 22 G HN 0.442 nan 8.290 nan 0.000 0.533 23 I N 2.535 123.059 120.570 -0.076 0.000 2.297 23 I HA 0.372 4.544 4.170 0.004 0.000 0.291 23 I C 1.213 177.292 176.117 -0.063 0.000 1.033 23 I CA -0.163 61.012 61.300 -0.209 0.000 1.253 23 I CB 1.357 39.022 38.000 -0.558 0.000 1.396 23 I HN 0.324 nan 8.210 nan 0.000 0.476 24 S N 5.553 121.228 115.700 -0.042 0.000 2.579 24 S HA 0.073 4.546 4.470 0.004 0.000 0.275 24 S C 1.028 175.719 174.600 0.151 0.000 1.345 24 S CA -0.637 57.604 58.200 0.069 0.000 1.031 24 S CB 1.118 64.358 63.200 0.067 0.000 0.892 24 S HN 0.606 nan 8.310 nan 0.000 0.529 25 L N 2.549 123.907 121.223 0.226 0.000 2.042 25 L HA -0.025 4.317 4.340 0.004 0.000 0.210 25 L C 2.688 179.699 176.870 0.234 0.000 1.076 25 L CA 2.418 57.428 54.840 0.285 0.000 0.749 25 L CB -1.520 40.642 42.059 0.172 0.000 0.893 25 L HN 0.980 nan 8.230 nan 0.000 0.432 26 A N -0.786 122.139 122.820 0.175 0.000 1.940 26 A HA -0.240 4.082 4.320 0.004 0.000 0.219 26 A C 2.147 179.818 177.584 0.144 0.000 1.176 26 A CA 1.955 54.104 52.037 0.187 0.000 0.631 26 A CB -0.737 18.380 19.000 0.194 0.000 0.814 26 A HN 0.623 nan 8.150 nan 0.000 0.446 27 N N -1.136 117.632 118.700 0.113 0.000 2.142 27 N HA -0.168 4.575 4.740 0.004 0.000 0.186 27 N C 1.634 177.176 175.510 0.054 0.000 1.023 27 N CA 1.426 54.544 53.050 0.113 0.000 0.852 27 N CB -0.360 38.140 38.487 0.023 0.000 0.998 27 N HN 0.786 nan 8.380 nan 0.000 0.424 28 W N 1.097 122.398 121.300 0.002 0.000 2.388 28 W HA 0.030 4.692 4.660 0.003 0.000 0.294 28 W C 2.400 178.925 176.519 0.009 0.000 1.212 28 W CA 0.086 57.400 57.345 -0.052 0.000 1.271 28 W CB -0.094 29.327 29.460 -0.065 0.000 1.126 28 W HN 0.001 nan 8.180 nan 0.000 0.535 29 M N -0.861 118.868 119.600 0.215 0.000 2.132 29 M HA -0.182 4.301 4.480 0.004 0.000 0.263 29 M C 2.209 178.445 176.300 -0.106 0.000 1.065 29 M CA 1.176 56.535 55.300 0.099 0.000 1.122 29 M CB -1.888 30.779 32.600 0.113 0.000 1.365 29 M HN 0.185 nan 8.290 nan 0.000 0.411 30 c N 0.696 119.067 118.600 -0.383 0.000 2.425 30 c HA -0.155 4.418 4.570 0.004 0.000 0.277 30 c C 2.810 176.868 174.090 -0.054 0.000 1.280 30 c CA 0.805 56.762 56.329 -0.620 0.000 1.744 30 c CB -1.244 41.013 42.510 -0.423 0.000 1.989 30 c HN 0.516 nan 8.230 nan 0.000 0.491 31 L N 2.070 123.349 121.223 0.093 0.000 1.994 31 L HA 0.053 4.395 4.340 0.004 0.000 0.208 31 L C 2.678 179.610 176.870 0.104 0.000 1.071 31 L CA 2.714 57.626 54.840 0.121 0.000 0.745 31 L CB -1.050 40.995 42.059 -0.023 0.000 0.892 31 L HN 0.336 nan 8.230 nan 0.000 0.431 32 A N -0.647 122.271 122.820 0.164 0.000 1.933 32 A HA -0.256 4.066 4.320 0.004 0.000 0.218 32 A C 2.320 179.878 177.584 -0.044 0.000 1.175 32 A CA 1.977 54.063 52.037 0.082 0.000 0.628 32 A CB -0.641 18.403 19.000 0.074 0.000 0.814 32 A HN 0.475 nan 8.150 nan 0.000 0.444 33 K N -0.688 119.624 120.400 -0.146 0.000 1.991 33 K HA -0.178 4.145 4.320 0.004 0.000 0.212 33 K C 1.577 177.830 176.600 -0.579 0.000 1.049 33 K CA 2.017 57.896 56.287 -0.681 0.000 0.932 33 K CB -0.671 31.484 32.500 -0.575 0.000 0.717 33 K HN 0.620 nan 8.250 nan 0.000 0.441 34 W N 1.144 122.365 121.300 -0.131 0.000 2.467 34 W HA 0.015 4.675 4.660 0.002 0.000 0.275 34 W C 2.089 178.585 176.519 -0.037 0.000 1.239 34 W CA 0.417 57.719 57.345 -0.070 0.000 1.266 34 W CB 0.192 29.628 29.460 -0.041 0.000 1.112 34 W HN 0.142 nan 8.180 nan 0.000 0.576 35 E N -0.454 119.825 120.200 0.132 0.000 2.076 35 E HA -0.104 4.249 4.350 0.004 0.000 0.190 35 E C 1.925 178.559 176.600 0.056 0.000 0.979 35 E CA 1.792 58.265 56.400 0.121 0.000 0.807 35 E CB -0.413 29.356 29.700 0.115 0.000 0.761 35 E HN 0.319 nan 8.360 nan 0.000 0.454 36 S N -2.462 113.222 115.700 -0.028 0.000 2.820 36 S HA 0.321 4.794 4.470 0.004 0.000 0.265 36 S C 1.201 175.733 174.600 -0.114 0.000 1.043 36 S CA 0.446 58.620 58.200 -0.043 0.000 1.245 36 S CB 0.923 64.110 63.200 -0.021 0.000 1.187 36 S HN 0.234 nan 8.310 nan 0.000 0.673 37 G N 1.551 110.190 108.800 -0.268 0.000 2.221 37 G HA2 -0.321 3.642 3.960 0.004 0.000 0.265 37 G HA3 -0.321 3.642 3.960 0.004 0.000 0.265 37 G C 0.257 174.994 174.900 -0.271 0.000 1.041 37 G CA 0.048 44.902 45.100 -0.410 0.000 0.807 37 G HN 1.059 nan 8.290 nan 0.000 0.502 38 Y N -3.087 117.165 120.300 -0.080 0.000 3.929 38 Y HA -0.255 4.299 4.550 0.006 0.000 0.225 38 Y C 0.963 176.882 175.900 0.033 0.000 1.200 38 Y CA 0.417 58.487 58.100 -0.050 0.000 1.791 38 Y CB -1.711 36.756 38.460 0.013 0.000 1.561 38 Y HN 0.580 nan 8.280 nan 0.000 0.657 39 N N 1.204 119.967 118.700 0.105 0.000 2.469 39 N HA 0.189 4.931 4.740 0.004 0.000 0.253 39 N C 0.850 176.397 175.510 0.062 0.000 0.970 39 N CA 0.252 53.353 53.050 0.085 0.000 0.940 39 N CB 1.261 39.771 38.487 0.038 0.000 1.128 39 N HN 0.219 nan 8.380 nan 0.000 0.503 40 T N 1.231 115.840 114.554 0.092 0.000 3.007 40 T HA -0.149 4.204 4.350 0.004 0.000 0.270 40 T C 1.256 175.999 174.700 0.071 0.000 1.107 40 T CA 0.997 63.141 62.100 0.073 0.000 1.118 40 T CB -0.098 68.836 68.868 0.110 0.000 0.889 40 T HN 0.667 nan 8.240 nan 0.000 0.506 41 R N 1.145 121.682 120.500 0.062 0.000 2.393 41 R HA 0.663 5.005 4.340 0.004 0.000 0.244 41 R C 0.752 177.092 176.300 0.066 0.000 0.920 41 R CA 0.021 56.162 56.100 0.068 0.000 1.076 41 R CB -0.270 30.059 30.300 0.049 0.000 1.119 41 R HN 0.299 nan 8.270 nan 0.000 0.524 42 A N 1.275 124.129 122.820 0.056 0.000 2.511 42 A HA 0.399 4.722 4.320 0.004 0.000 0.242 42 A C 0.098 177.705 177.584 0.038 0.000 1.069 42 A CA 0.453 52.515 52.037 0.042 0.000 0.763 42 A CB 0.136 19.157 19.000 0.034 0.000 1.001 42 A HN 0.539 nan 8.150 nan 0.000 0.498 43 T N -0.346 114.209 114.554 0.001 0.000 2.916 43 T HA 0.612 4.965 4.350 0.004 0.000 0.305 43 T C -0.955 173.716 174.700 -0.049 0.000 1.119 43 T CA -0.872 61.180 62.100 -0.080 0.000 1.008 43 T CB 1.544 70.333 68.868 -0.131 0.000 1.129 43 T HN 0.695 nan 8.240 nan 0.000 0.480 44 N N 0.792 119.448 118.700 -0.072 0.000 2.500 44 N HA 0.344 5.087 4.740 0.004 0.000 0.291 44 N C -1.777 173.749 175.510 0.026 0.000 1.092 44 N CA -0.700 52.351 53.050 0.002 0.000 0.890 44 N CB 1.348 39.851 38.487 0.025 0.000 1.466 44 N HN 0.813 nan 8.380 nan 0.000 0.507 45 Y N 3.010 123.271 120.300 -0.064 0.000 2.319 45 Y HA 0.399 4.950 4.550 0.003 0.000 0.328 45 Y C -0.402 175.489 175.900 -0.015 0.000 1.133 45 Y CA -0.437 57.634 58.100 -0.048 0.000 1.265 45 Y CB 0.745 39.185 38.460 -0.033 0.000 1.218 45 Y HN 0.477 nan 8.280 nan 0.000 0.508 46 N N 5.662 123.991 118.700 -0.619 0.000 2.707 46 N HA 0.203 4.945 4.740 0.004 0.000 0.235 46 N C 0.308 175.312 175.510 -0.842 0.000 1.028 46 N CA 0.194 52.946 53.050 -0.496 0.000 0.906 46 N CB 1.704 40.044 38.487 -0.245 0.000 1.131 46 N HN 0.876 nan 8.380 nan 0.000 0.509 47 A N 1.855 124.251 122.820 -0.707 0.000 2.024 47 A HA -0.096 4.227 4.320 0.004 0.000 0.220 47 A C 2.072 179.519 177.584 -0.230 0.000 1.164 47 A CA 1.963 53.728 52.037 -0.454 0.000 0.643 47 A CB -0.578 18.368 19.000 -0.089 0.000 0.806 47 A HN 0.600 nan 8.150 nan 0.000 0.451 48 G N 0.307 108.996 108.800 -0.186 0.000 2.418 48 G HA2 -0.211 3.752 3.960 0.004 0.000 0.217 48 G HA3 -0.211 3.752 3.960 0.004 0.000 0.217 48 G C 1.044 175.889 174.900 -0.091 0.000 1.158 48 G CA 1.429 46.468 45.100 -0.101 0.000 0.771 48 G HN 0.713 nan 8.290 nan 0.000 0.545 49 D N -1.738 118.585 120.400 -0.127 0.000 2.513 49 D HA 0.069 4.711 4.640 0.004 0.000 0.222 49 D C 1.019 177.270 176.300 -0.083 0.000 1.210 49 D CA -0.474 53.475 54.000 -0.085 0.000 0.825 49 D CB -0.233 40.528 40.800 -0.065 0.000 1.037 49 D HN 0.279 nan 8.370 nan 0.000 0.506 50 R N -0.145 120.278 120.500 -0.129 0.000 3.953 50 R HA -0.154 4.188 4.340 0.004 0.000 0.340 50 R C 0.103 176.459 176.300 0.093 0.000 1.195 50 R CA 1.068 57.178 56.100 0.016 0.000 0.929 50 R CB -2.753 27.605 30.300 0.097 0.000 1.402 50 R HN 0.505 nan 8.270 nan 0.000 0.540 51 S N -0.816 114.863 115.700 -0.035 0.000 2.745 51 S HA 0.721 5.194 4.470 0.004 0.000 0.292 51 S C 0.131 174.784 174.600 0.089 0.000 1.133 51 S CA -0.493 57.737 58.200 0.051 0.000 0.998 51 S CB 2.720 65.920 63.200 -0.000 0.000 1.087 51 S HN 0.100 nan 8.310 nan 0.000 0.551 52 T N 1.360 115.999 114.554 0.142 0.000 2.912 52 T HA 0.467 4.820 4.350 0.004 0.000 0.299 52 T C -1.797 172.866 174.700 -0.062 0.000 1.052 52 T CA -0.726 61.380 62.100 0.011 0.000 0.996 52 T CB 1.447 70.242 68.868 -0.122 0.000 1.070 52 T HN 0.637 nan 8.240 nan 0.000 0.465 53 D N 1.783 122.105 120.400 -0.130 0.000 2.198 53 D HA 0.381 5.024 4.640 0.004 0.000 0.245 53 D C -0.879 175.339 176.300 -0.137 0.000 1.079 53 D CA 0.009 54.024 54.000 0.024 0.000 0.854 53 D CB 1.152 42.011 40.800 0.099 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.456 54 Y N 0.339 120.748 120.300 0.182 0.000 2.409 54 Y HA 0.485 5.039 4.550 0.006 0.000 0.343 54 Y C 1.224 177.209 175.900 0.143 0.000 0.973 54 Y CA -0.338 57.851 58.100 0.149 0.000 1.064 54 Y CB 2.109 40.652 38.460 0.138 0.000 1.207 54 Y HN 0.646 nan 8.280 nan 0.000 0.452 55 G N 2.066 111.017 108.800 0.252 0.000 2.645 55 G HA2 -0.320 3.642 3.960 0.004 0.000 0.239 55 G HA3 -0.320 3.642 3.960 0.004 0.000 0.239 55 G C 0.719 175.651 174.900 0.052 0.000 1.331 55 G CA 0.073 45.259 45.100 0.145 0.000 0.890 55 G HN 0.854 nan 8.290 nan 0.000 0.572 56 I N -0.474 120.045 120.570 -0.086 0.000 2.335 56 I HA -0.002 4.170 4.170 0.004 0.000 0.251 56 I C 2.003 177.887 176.117 -0.388 0.000 1.129 56 I CA 1.814 62.938 61.300 -0.293 0.000 1.402 56 I CB -0.147 37.559 38.000 -0.490 0.000 1.069 56 I HN 0.397 nan 8.210 nan 0.000 0.424 57 F N 0.187 120.173 119.950 0.060 0.000 2.678 57 F HA 0.200 4.730 4.527 0.005 0.000 0.305 57 F C 0.587 176.517 175.800 0.217 0.000 1.090 57 F CA -0.460 57.560 58.000 0.033 0.000 1.272 57 F CB 0.227 39.239 39.000 0.020 0.000 1.060 57 F HN -0.048 nan 8.300 nan 0.000 0.576 58 Q N 1.429 121.429 119.800 0.334 0.000 2.443 58 Q HA -0.203 4.139 4.340 0.004 0.000 0.337 58 Q C -0.306 175.974 176.000 0.466 0.000 1.401 58 Q CA 0.669 56.676 55.803 0.340 0.000 0.943 58 Q CB -1.804 27.099 28.738 0.274 0.000 1.177 58 Q HN 0.530 nan 8.270 nan 0.000 0.394 59 I N 1.106 121.961 120.570 0.475 0.000 2.441 59 I HA 0.072 4.244 4.170 0.004 0.000 0.287 59 I C 1.293 177.681 176.117 0.453 0.000 1.049 59 I CA -0.053 61.508 61.300 0.434 0.000 1.381 59 I CB 0.584 38.801 38.000 0.361 0.000 1.409 59 I HN 0.165 nan 8.210 nan 0.000 0.523 60 N N 3.893 122.876 118.700 0.471 0.000 2.520 60 N HA -0.004 4.739 4.740 0.004 0.000 0.273 60 N C 1.041 176.800 175.510 0.416 0.000 1.155 60 N CA -0.040 53.270 53.050 0.433 0.000 0.967 60 N CB 1.256 39.975 38.487 0.386 0.000 1.092 60 N HN 0.713 nan 8.380 nan 0.000 0.457 61 S N 3.387 119.286 115.700 0.332 0.000 2.481 61 S HA -0.104 4.369 4.470 0.004 0.000 0.231 61 S C 1.748 176.360 174.600 0.020 0.000 0.996 61 S CA 0.390 58.726 58.200 0.227 0.000 0.942 61 S CB -0.003 63.387 63.200 0.317 0.000 0.768 61 S HN 0.698 nan 8.310 nan 0.000 0.520 62 R N 0.207 120.645 120.500 -0.103 0.000 2.092 62 R HA -0.057 4.286 4.340 0.004 0.000 0.231 62 R C 1.043 176.951 176.300 -0.654 0.000 1.119 62 R CA 1.728 57.552 56.100 -0.460 0.000 0.970 62 R CB -0.152 29.689 30.300 -0.764 0.000 0.864 62 R HN 0.644 nan 8.270 nan 0.000 0.440 63 Y N -3.991 116.114 120.300 -0.325 0.000 2.452 63 Y HA 0.198 4.750 4.550 0.004 0.000 0.262 63 Y C 1.023 176.417 175.900 -0.844 0.000 1.089 63 Y CA -0.700 56.984 58.100 -0.694 0.000 1.262 63 Y CB 0.060 37.865 38.460 -1.091 0.000 1.236 63 Y HN 0.017 nan 8.280 nan 0.000 0.512 64 W N -0.017 121.353 121.300 0.117 0.000 2.735 64 W HA 0.316 4.979 4.660 0.004 0.000 0.264 64 W C 0.472 176.987 176.519 -0.008 0.000 1.233 64 W CA -0.051 57.319 57.345 0.041 0.000 1.408 64 W CB 0.308 29.807 29.460 0.065 0.000 1.038 64 W HN -0.002 nan 8.180 nan 0.000 0.603 65 c N -0.402 118.302 118.600 0.174 0.000 2.994 65 c HA 0.663 5.236 4.570 0.004 0.000 0.304 65 c C -0.602 173.484 174.090 -0.007 0.000 1.273 65 c CA -1.328 55.037 56.329 0.060 0.000 1.537 65 c CB 0.979 43.512 42.510 0.038 0.000 2.001 65 c HN 0.161 nan 8.230 nan 0.000 0.471 66 N N 1.095 119.772 118.700 -0.038 0.000 2.422 66 N HA 0.453 5.196 4.740 0.004 0.000 0.266 66 N C 0.103 175.575 175.510 -0.064 0.000 1.007 66 N CA -0.059 52.968 53.050 -0.039 0.000 0.941 66 N CB 0.989 39.462 38.487 -0.023 0.000 1.115 66 N HN 0.859 nan 8.380 nan 0.000 0.492 67 D N 2.050 122.431 120.400 -0.032 0.000 2.469 67 D HA 0.182 4.824 4.640 0.004 0.000 0.213 67 D C 1.125 177.437 176.300 0.021 0.000 1.135 67 D CA 0.187 54.177 54.000 -0.016 0.000 0.834 67 D CB -0.422 40.416 40.800 0.063 0.000 1.009 67 D HN 0.668 nan 8.370 nan 0.000 0.507 68 G N 2.073 110.879 108.800 0.011 0.000 2.205 68 G HA2 -0.410 3.553 3.960 0.004 0.000 0.269 68 G HA3 -0.410 3.553 3.960 0.004 0.000 0.269 68 G C 0.795 175.707 174.900 0.021 0.000 0.977 68 G CA 1.032 46.139 45.100 0.012 0.000 0.652 68 G HN 0.637 nan 8.290 nan 0.000 0.539 69 K N -0.696 119.728 120.400 0.041 0.000 2.506 69 K HA 0.397 4.720 4.320 0.004 0.000 0.204 69 K C -0.158 176.478 176.600 0.061 0.000 1.045 69 K CA 0.093 56.407 56.287 0.046 0.000 1.074 69 K CB 0.567 33.096 32.500 0.049 0.000 0.842 69 K HN 0.147 nan 8.250 nan 0.000 0.514 70 T N 3.408 117.989 114.554 0.045 0.000 2.788 70 T HA 0.307 4.660 4.350 0.004 0.000 0.296 70 T C -2.708 171.984 174.700 -0.014 0.000 1.009 70 T CA -1.684 60.434 62.100 0.030 0.000 0.949 70 T CB 1.424 70.305 68.868 0.022 0.000 0.946 70 T HN -0.007 nan 8.240 nan 0.000 0.453 71 P HA 0.126 nan 4.420 nan 0.000 0.260 71 P C 1.122 178.386 177.300 -0.060 0.000 1.172 71 P CA 0.803 63.886 63.100 -0.028 0.000 0.760 71 P CB 0.131 31.819 31.700 -0.020 0.000 0.773 72 G N 2.372 111.139 108.800 -0.054 0.000 2.337 72 G HA2 -0.188 3.774 3.960 0.004 0.000 0.290 72 G HA3 -0.188 3.774 3.960 0.004 0.000 0.290 72 G C 0.538 175.371 174.900 -0.111 0.000 1.003 72 G CA 0.159 45.217 45.100 -0.070 0.000 0.825 72 G HN 0.854 nan 8.290 nan 0.000 0.509 73 A N -1.276 121.473 122.820 -0.119 0.000 2.332 73 A HA 0.838 5.161 4.320 0.004 0.000 0.258 73 A C 0.865 178.363 177.584 -0.143 0.000 1.087 73 A CA 0.309 52.242 52.037 -0.173 0.000 0.802 73 A CB 1.021 19.937 19.000 -0.141 0.000 1.042 73 A HN 1.826 nan 8.150 nan 0.000 0.489 74 V N -1.068 118.736 119.914 -0.184 0.000 3.204 74 V HA 0.781 4.903 4.120 0.004 0.000 0.316 74 V C -0.283 175.710 176.094 -0.167 0.000 1.160 74 V CA -0.830 61.379 62.300 -0.152 0.000 1.044 74 V CB 1.981 33.715 31.823 -0.148 0.000 1.136 74 V HN 0.841 nan 8.190 nan 0.000 0.455 75 N N -0.143 118.440 118.700 -0.195 0.000 2.726 75 N HA 0.529 5.271 4.740 0.004 0.000 0.253 75 N C 0.408 175.643 175.510 -0.459 0.000 1.530 75 N CA 0.231 53.148 53.050 -0.223 0.000 0.772 75 N CB 1.039 39.437 38.487 -0.148 0.000 1.220 75 N HN 1.016 nan 8.380 nan 0.000 0.508 76 A N 0.333 122.973 122.820 -0.300 0.000 2.015 76 A HA -0.068 4.255 4.320 0.004 0.000 0.219 76 A C 1.800 179.344 177.584 -0.067 0.000 1.163 76 A CA 1.124 53.028 52.037 -0.222 0.000 0.646 76 A CB -0.392 18.536 19.000 -0.119 0.000 0.806 76 A HN 0.649 nan 8.150 nan 0.000 0.448 77 c N -1.755 116.889 118.600 0.074 0.000 2.618 77 c HA 0.234 4.807 4.570 0.004 0.000 0.264 77 c C 0.581 174.745 174.090 0.124 0.000 1.334 77 c CA -0.023 56.393 56.329 0.144 0.000 1.731 77 c CB -1.970 40.647 42.510 0.179 0.000 1.852 77 c HN 0.784 nan 8.230 nan 0.000 0.566 78 H N -0.464 118.662 119.070 0.093 0.000 2.592 78 H HA -0.137 4.422 4.556 0.005 0.000 0.323 78 H C -0.468 174.885 175.328 0.042 0.000 1.117 78 H CA 0.470 56.550 56.048 0.053 0.000 1.120 78 H CB -1.483 28.305 29.762 0.043 0.000 1.561 78 H HN 0.474 nan 8.280 nan 0.000 0.409 79 L N -0.245 121.029 121.223 0.086 0.000 2.415 79 L HA 0.439 4.782 4.340 0.004 0.000 0.256 79 L C 0.246 177.123 176.870 0.012 0.000 1.010 79 L CA -0.982 53.891 54.840 0.055 0.000 0.826 79 L CB 2.201 44.291 42.059 0.053 0.000 1.405 79 L HN 0.256 nan 8.230 nan 0.000 0.410 80 S N -0.440 115.255 115.700 -0.008 0.000 2.565 80 S HA 0.082 4.555 4.470 0.004 0.000 0.276 80 S C 1.071 175.606 174.600 -0.109 0.000 1.326 80 S CA -0.638 57.533 58.200 -0.050 0.000 1.045 80 S CB 1.028 64.205 63.200 -0.038 0.000 0.918 80 S HN 0.706 nan 8.310 nan 0.000 0.505 81 c N 3.485 121.948 118.600 -0.229 0.000 2.409 81 c HA -0.029 4.543 4.570 0.004 0.000 0.284 81 c C 3.033 176.893 174.090 -0.383 0.000 1.354 81 c CA 1.074 57.116 56.329 -0.478 0.000 1.787 81 c CB -1.875 39.955 42.510 -1.134 0.000 1.900 81 c HN 1.004 nan 8.230 nan 0.000 0.520 82 S N 0.962 116.533 115.700 -0.215 0.000 2.400 82 S HA -0.141 4.331 4.470 0.004 0.000 0.232 82 S C 2.013 176.593 174.600 -0.033 0.000 1.025 82 S CA 1.474 59.623 58.200 -0.085 0.000 0.993 82 S CB -0.248 62.926 63.200 -0.044 0.000 0.808 82 S HN 0.649 nan 8.310 nan 0.000 0.478 83 A N 0.921 123.721 122.820 -0.034 0.000 2.070 83 A HA 0.123 4.445 4.320 0.004 0.000 0.220 83 A C 1.865 179.464 177.584 0.026 0.000 1.159 83 A CA 1.008 53.047 52.037 0.003 0.000 0.656 83 A CB -0.525 18.480 19.000 0.009 0.000 0.800 83 A HN 0.613 nan 8.150 nan 0.000 0.453 84 L N -0.927 120.312 121.223 0.026 0.000 2.612 84 L HA 0.176 4.518 4.340 0.004 0.000 0.230 84 L C 0.914 177.852 176.870 0.113 0.000 1.140 84 L CA 0.078 54.971 54.840 0.087 0.000 0.896 84 L CB -0.074 42.068 42.059 0.137 0.000 1.065 84 L HN 0.325 nan 8.230 nan 0.000 0.447 85 L N -0.866 120.410 121.223 0.089 0.000 2.857 85 L HA 0.220 4.563 4.340 0.004 0.000 0.249 85 L C 0.471 177.380 176.870 0.066 0.000 1.172 85 L CA -0.125 54.776 54.840 0.102 0.000 0.980 85 L CB 0.241 42.374 42.059 0.123 0.000 1.299 85 L HN 0.274 nan 8.230 nan 0.000 0.535 86 Q N 0.121 119.953 119.800 0.054 0.000 2.354 86 Q HA 0.036 4.379 4.340 0.004 0.000 0.244 86 Q C 0.164 176.194 176.000 0.049 0.000 0.969 86 Q CA -0.444 55.384 55.803 0.041 0.000 0.885 86 Q CB 1.433 30.192 28.738 0.035 0.000 1.241 86 Q HN 0.013 nan 8.270 nan 0.000 0.461 87 D N 0.423 120.839 120.400 0.027 0.000 2.144 87 D HA -0.119 4.524 4.640 0.004 0.000 0.200 87 D C 0.244 176.582 176.300 0.064 0.000 0.978 87 D CA 0.999 55.006 54.000 0.011 0.000 0.833 87 D CB 0.061 40.832 40.800 -0.047 0.000 0.961 87 D HN 0.376 nan 8.370 nan 0.000 0.470 88 N N 1.183 119.915 118.700 0.053 0.000 2.420 88 N HA 0.003 4.745 4.740 0.004 0.000 0.262 88 N C 0.898 176.456 175.510 0.079 0.000 1.144 88 N CA -0.079 53.015 53.050 0.073 0.000 0.952 88 N CB 0.745 39.255 38.487 0.038 0.000 1.081 88 N HN 0.150 nan 8.380 nan 0.000 0.480 89 I N 1.487 122.116 120.570 0.099 0.000 3.735 89 I HA 0.160 4.333 4.170 0.004 0.000 0.310 89 I C 1.601 177.725 176.117 0.011 0.000 1.270 89 I CA -0.225 61.097 61.300 0.037 0.000 1.207 89 I CB -0.029 37.942 38.000 -0.047 0.000 1.013 89 I HN 0.337 nan 8.210 nan 0.000 0.452 90 A N 2.036 124.862 122.820 0.010 0.000 1.892 90 A HA -0.236 4.087 4.320 0.004 0.000 0.218 90 A C 1.961 179.538 177.584 -0.012 0.000 1.188 90 A CA 2.346 54.375 52.037 -0.014 0.000 0.631 90 A CB -0.635 18.360 19.000 -0.008 0.000 0.822 90 A HN 0.499 nan 8.150 nan 0.000 0.447 91 D N -0.189 120.217 120.400 0.011 0.000 2.117 91 D HA -0.029 4.614 4.640 0.004 0.000 0.198 91 D C 2.262 178.585 176.300 0.038 0.000 0.982 91 D CA 1.480 55.492 54.000 0.020 0.000 0.828 91 D CB -0.478 40.340 40.800 0.030 0.000 0.967 91 D HN 0.429 nan 8.370 nan 0.000 0.464 92 A N 0.676 123.537 122.820 0.068 0.000 1.933 92 A HA -0.135 4.187 4.320 0.004 0.000 0.218 92 A C 2.530 180.206 177.584 0.153 0.000 1.175 92 A CA 1.093 53.221 52.037 0.150 0.000 0.628 92 A CB -0.673 18.423 19.000 0.160 0.000 0.814 92 A HN 0.147 nan 8.150 nan 0.000 0.444 93 V N -0.370 119.576 119.914 0.054 0.000 2.358 93 V HA -0.202 3.920 4.120 0.004 0.000 0.246 93 V C 3.044 178.994 176.094 -0.240 0.000 1.047 93 V CA 1.798 64.018 62.300 -0.134 0.000 1.035 93 V CB -1.026 30.693 31.823 -0.174 0.000 0.658 93 V HN 0.616 nan 8.190 nan 0.000 0.452 94 A N -1.258 121.478 122.820 -0.140 0.000 1.902 94 A HA -0.294 4.028 4.320 0.004 0.000 0.217 94 A C 2.406 179.927 177.584 -0.104 0.000 1.181 94 A CA 2.155 54.114 52.037 -0.130 0.000 0.623 94 A CB -1.164 17.803 19.000 -0.055 0.000 0.818 94 A HN 0.604 nan 8.150 nan 0.000 0.443 95 c N -0.880 117.690 118.600 -0.049 0.000 2.446 95 c HA 0.184 4.756 4.570 0.004 0.000 0.277 95 c C 3.171 177.190 174.090 -0.119 0.000 1.275 95 c CA 1.016 57.331 56.329 -0.024 0.000 1.727 95 c CB -1.283 41.261 42.510 0.056 0.000 2.010 95 c HN 0.672 nan 8.230 nan 0.000 0.486 96 A N 0.160 122.888 122.820 -0.152 0.000 1.972 96 A HA -0.177 4.146 4.320 0.004 0.000 0.219 96 A C 2.203 179.708 177.584 -0.131 0.000 1.169 96 A CA 1.768 53.696 52.037 -0.181 0.000 0.635 96 A CB -0.539 18.036 19.000 -0.708 0.000 0.810 96 A HN 0.762 nan 8.150 nan 0.000 0.446 97 K N -0.972 119.259 120.400 -0.282 0.000 2.097 97 K HA -0.139 4.184 4.320 0.004 0.000 0.205 97 K C 2.324 178.914 176.600 -0.018 0.000 1.050 97 K CA 1.363 57.488 56.287 -0.270 0.000 0.938 97 K CB -0.116 31.978 32.500 -0.677 0.000 0.718 97 K HN 0.330 nan 8.250 nan 0.000 0.442 98 R N 1.390 121.850 120.500 -0.066 0.000 2.073 98 R HA -0.104 4.239 4.340 0.004 0.000 0.234 98 R C 1.865 178.095 176.300 -0.115 0.000 1.134 98 R CA 1.437 57.538 56.100 0.001 0.000 0.952 98 R CB -0.858 29.478 30.300 0.061 0.000 0.850 98 R HN -0.040 nan 8.270 nan 0.000 0.433 99 V N 0.792 120.437 119.914 -0.449 0.000 2.282 99 V HA -0.257 3.866 4.120 0.004 0.000 0.249 99 V C 2.270 178.153 176.094 -0.351 0.000 1.057 99 V CA 1.996 63.762 62.300 -0.889 0.000 1.032 99 V CB -0.827 30.277 31.823 -1.198 0.000 0.645 99 V HN 0.472 nan 8.190 nan 0.000 0.447 100 V N -1.363 118.499 119.914 -0.087 0.000 3.444 100 V HA -0.005 4.118 4.120 0.004 0.000 0.271 100 V C 2.049 178.174 176.094 0.052 0.000 1.188 100 V CA 1.236 63.548 62.300 0.021 0.000 1.168 100 V CB -1.034 30.881 31.823 0.153 0.000 0.810 100 V HN 0.448 nan 8.190 nan 0.000 0.500 101 R N 0.257 120.803 120.500 0.076 0.000 2.299 101 R HA 0.141 4.484 4.340 0.004 0.000 0.197 101 R C 0.184 176.514 176.300 0.049 0.000 0.971 101 R CA 0.197 56.344 56.100 0.079 0.000 1.030 101 R CB -0.071 30.300 30.300 0.118 0.000 0.932 101 R HN 0.531 nan 8.270 nan 0.000 0.477 102 D N 0.291 120.717 120.400 0.043 0.000 2.383 102 D HA 0.058 4.700 4.640 0.004 0.000 0.248 102 D C -1.185 175.114 176.300 -0.002 0.000 1.170 102 D CA -1.916 52.111 54.000 0.046 0.000 0.977 102 D CB 0.598 41.460 40.800 0.104 0.000 1.120 102 D HN -0.151 nan 8.370 nan 0.000 0.481 103 P HA -0.212 nan 4.420 nan 0.000 0.216 103 P C 0.839 178.115 177.300 -0.039 0.000 1.154 103 P CA 1.537 64.624 63.100 -0.023 0.000 0.865 103 P CB 0.349 32.037 31.700 -0.020 0.000 0.789 104 Q N -1.200 118.569 119.800 -0.050 0.000 2.311 104 Q HA 0.124 4.466 4.340 0.004 0.000 0.203 104 Q C 1.344 177.284 176.000 -0.100 0.000 0.954 104 Q CA 0.659 56.424 55.803 -0.064 0.000 0.885 104 Q CB -0.209 28.487 28.738 -0.070 0.000 0.963 104 Q HN 0.193 nan 8.270 nan 0.000 0.471 105 A N 0.881 123.635 122.820 -0.110 0.000 5.471 105 A HA -0.331 3.992 4.320 0.004 0.000 0.292 105 A C 1.037 178.502 177.584 -0.198 0.000 2.024 105 A CA 1.130 53.082 52.037 -0.142 0.000 0.716 105 A CB -1.655 17.249 19.000 -0.160 0.000 1.221 105 A HN 0.360 nan 8.150 nan 0.000 0.364 106 I N 0.641 121.001 120.570 -0.351 0.000 2.530 106 I HA -0.131 4.042 4.170 0.004 0.000 0.257 106 I C 2.229 178.148 176.117 -0.331 0.000 1.179 106 I CA 2.383 63.373 61.300 -0.516 0.000 1.440 106 I CB -0.390 36.859 38.000 -1.251 0.000 1.087 106 I HN 0.505 nan 8.210 nan 0.000 0.440 107 R N 0.247 120.605 120.500 -0.237 0.000 2.328 107 R HA 0.009 4.352 4.340 0.004 0.000 0.207 107 R C 2.261 178.598 176.300 0.061 0.000 1.056 107 R CA 0.828 56.954 56.100 0.044 0.000 1.016 107 R CB -0.486 29.852 30.300 0.064 0.000 0.872 107 R HN 0.464 nan 8.270 nan 0.000 0.471 108 A N 0.514 123.293 122.820 -0.068 0.000 1.978 108 A HA -0.147 4.175 4.320 0.004 0.000 0.220 108 A C 0.307 177.806 177.584 -0.141 0.000 1.170 108 A CA 0.761 52.674 52.037 -0.207 0.000 0.636 108 A CB -0.262 18.426 19.000 -0.521 0.000 0.810 108 A HN 0.296 nan 8.150 nan 0.000 0.448 109 W N 0.106 121.425 121.300 0.031 0.000 2.358 109 W HA 0.367 5.029 4.660 0.004 0.000 0.307 109 W C 0.739 177.348 176.519 0.151 0.000 1.203 109 W CA -0.748 56.658 57.345 0.103 0.000 1.279 109 W CB 1.018 30.555 29.460 0.129 0.000 1.264 109 W HN -0.001 nan 8.180 nan 0.000 0.474 110 V N 3.915 124.010 119.914 0.301 0.000 2.407 110 V HA -0.324 3.798 4.120 0.004 0.000 0.248 110 V C 2.326 178.539 176.094 0.198 0.000 1.055 110 V CA 2.483 64.907 62.300 0.207 0.000 1.049 110 V CB -0.993 30.908 31.823 0.130 0.000 0.662 110 V HN 0.733 nan 8.190 nan 0.000 0.455 111 A N -0.941 122.023 122.820 0.240 0.000 1.978 111 A HA -0.298 4.024 4.320 0.004 0.000 0.220 111 A C 1.943 179.601 177.584 0.124 0.000 1.170 111 A CA 2.030 54.162 52.037 0.158 0.000 0.636 111 A CB -0.872 18.258 19.000 0.217 0.000 0.810 111 A HN 0.760 nan 8.150 nan 0.000 0.448 112 W N 0.584 121.930 121.300 0.077 0.000 2.381 112 W HA -0.155 4.508 4.660 0.004 0.000 0.301 112 W C 2.291 178.799 176.519 -0.019 0.000 1.205 112 W CA 1.877 59.229 57.345 0.013 0.000 1.285 112 W CB -0.121 29.356 29.460 0.028 0.000 1.133 112 W HN 0.258 nan 8.180 nan 0.000 0.521 113 R N 0.119 120.706 120.500 0.145 0.000 2.081 113 R HA -0.174 4.168 4.340 0.004 0.000 0.235 113 R C 1.949 178.124 176.300 -0.210 0.000 1.131 113 R CA 1.910 57.979 56.100 -0.052 0.000 0.960 113 R CB -0.740 29.627 30.300 0.111 0.000 0.856 113 R HN 0.162 nan 8.270 nan 0.000 0.436 114 N N 0.103 118.710 118.700 -0.156 0.000 2.142 114 N HA -0.092 4.650 4.740 0.004 0.000 0.186 114 N C 1.290 176.593 175.510 -0.345 0.000 1.023 114 N CA 1.200 54.123 53.050 -0.212 0.000 0.852 114 N CB 0.057 38.440 38.487 -0.173 0.000 0.998 114 N HN 0.166 nan 8.380 nan 0.000 0.424 115 R N -1.123 119.109 120.500 -0.446 0.000 2.404 115 R HA 0.336 4.678 4.340 0.004 0.000 0.237 115 R C 0.828 176.850 176.300 -0.462 0.000 0.907 115 R CA 0.135 55.865 56.100 -0.617 0.000 1.063 115 R CB 0.208 29.796 30.300 -1.187 0.000 1.134 115 R HN 0.275 nan 8.270 nan 0.000 0.529 116 c N -0.257 117.996 118.600 -0.579 0.000 2.854 116 c HA 0.171 4.744 4.570 0.004 0.000 0.524 116 c C 1.210 174.795 174.090 -0.842 0.000 1.332 116 c CA -0.387 55.551 56.329 -0.650 0.000 2.553 116 c CB 0.136 42.137 42.510 -0.848 0.000 3.360 116 c HN 0.377 nan 8.230 nan 0.000 0.541 117 Q N 2.127 121.147 119.800 -1.301 0.000 2.315 117 Q HA 0.011 4.353 4.340 0.004 0.000 0.289 117 Q C -0.005 175.732 176.000 -0.439 0.000 1.044 117 Q CA 0.956 56.125 55.803 -1.057 0.000 0.920 117 Q CB -0.072 28.125 28.738 -0.902 0.000 1.214 117 Q HN 0.671 nan 8.270 nan 0.000 0.392 118 N N 1.626 120.180 118.700 -0.243 0.000 2.714 118 N HA -0.249 4.494 4.740 0.004 0.000 0.250 118 N C -1.054 174.389 175.510 -0.112 0.000 1.117 118 N CA 0.641 53.616 53.050 -0.124 0.000 0.719 118 N CB -0.485 37.940 38.487 -0.104 0.000 1.081 118 N HN 0.549 nan 8.380 nan 0.000 0.557 119 R N 0.102 120.528 120.500 -0.123 0.000 2.892 119 R HA 0.291 4.634 4.340 0.004 0.000 0.265 119 R C -0.820 175.476 176.300 -0.007 0.000 1.025 119 R CA -0.896 55.163 56.100 -0.069 0.000 0.982 119 R CB 0.936 31.183 30.300 -0.089 0.000 1.185 119 R HN -0.029 nan 8.270 nan 0.000 0.484 120 D N 2.154 122.566 120.400 0.020 0.000 2.352 120 D HA 0.067 4.709 4.640 0.004 0.000 0.245 120 D C 0.694 177.056 176.300 0.104 0.000 1.224 120 D CA 0.010 54.037 54.000 0.046 0.000 0.879 120 D CB 1.193 42.008 40.800 0.024 0.000 1.057 120 D HN 0.397 nan 8.370 nan 0.000 0.491 121 V N 1.958 121.966 119.914 0.156 0.000 3.578 121 V HA 0.207 4.329 4.120 0.004 0.000 0.290 121 V C 1.976 178.244 176.094 0.290 0.000 1.376 121 V CA -0.165 62.334 62.300 0.330 0.000 1.083 121 V CB -0.262 31.761 31.823 0.334 0.000 0.911 121 V HN 0.299 nan 8.190 nan 0.000 0.433 122 R N 2.045 122.630 120.500 0.143 0.000 2.119 122 R HA -0.246 4.097 4.340 0.004 0.000 0.246 122 R C 2.458 178.803 176.300 0.075 0.000 1.146 122 R CA 2.451 58.612 56.100 0.102 0.000 0.962 122 R CB -0.514 29.820 30.300 0.056 0.000 0.863 122 R HN 0.872 nan 8.270 nan 0.000 0.442 123 Q N -0.127 119.670 119.800 -0.005 0.000 2.173 123 Q HA -0.254 4.088 4.340 0.004 0.000 0.208 123 Q C 1.424 177.353 176.000 -0.119 0.000 0.989 123 Q CA 1.900 57.633 55.803 -0.116 0.000 0.872 123 Q CB -0.672 27.911 28.738 -0.258 0.000 0.909 123 Q HN 0.471 nan 8.270 nan 0.000 0.420 124 Y N 1.333 121.681 120.300 0.080 0.000 2.333 124 Y HA -0.102 4.450 4.550 0.003 0.000 0.290 124 Y C 2.340 178.278 175.900 0.063 0.000 1.144 124 Y CA 1.320 59.476 58.100 0.092 0.000 1.228 124 Y CB 0.143 38.681 38.460 0.130 0.000 0.985 124 Y HN 0.239 nan 8.280 nan 0.000 0.542 125 V N -3.663 116.358 119.914 0.179 0.000 3.528 125 V HA 0.191 4.313 4.120 0.004 0.000 0.294 125 V C 0.354 176.487 176.094 0.065 0.000 1.404 125 V CA -0.366 62.001 62.300 0.112 0.000 1.065 125 V CB -0.181 31.708 31.823 0.111 0.000 0.904 125 V HN -0.043 nan 8.190 nan 0.000 0.435 126 Q N 2.099 121.929 119.800 0.050 0.000 2.263 126 Q HA 0.336 4.678 4.340 0.004 0.000 0.289 126 Q C 1.456 177.469 176.000 0.021 0.000 1.061 126 Q CA 1.418 57.237 55.803 0.028 0.000 0.927 126 Q CB 0.371 29.115 28.738 0.010 0.000 1.154 126 Q HN 1.012 nan 8.270 nan 0.000 0.378 127 G N 1.978 110.789 108.800 0.019 0.000 2.162 127 G HA2 -0.325 3.638 3.960 0.004 0.000 0.260 127 G HA3 -0.325 3.638 3.960 0.004 0.000 0.260 127 G C 0.715 175.624 174.900 0.015 0.000 0.976 127 G CA 0.242 45.351 45.100 0.015 0.000 0.655 127 G HN 0.669 nan 8.290 nan 0.000 0.533 128 c N 0.537 119.149 118.600 0.020 0.000 2.697 128 c HA 0.549 5.122 4.570 0.004 0.000 0.267 128 c C 2.281 176.380 174.090 0.015 0.000 1.278 128 c CA 0.461 56.800 56.329 0.016 0.000 1.708 128 c CB -0.915 41.605 42.510 0.017 0.000 1.860 128 c HN 2.068 nan 8.230 nan 0.000 0.589 129 G N 1.400 110.210 108.800 0.017 0.000 2.198 129 G HA2 -0.158 3.805 3.960 0.004 0.000 0.257 129 G HA3 -0.158 3.805 3.960 0.004 0.000 0.257 129 G C 0.016 174.927 174.900 0.018 0.000 1.042 129 G CA 0.600 45.710 45.100 0.016 0.000 0.791 129 G HN 0.894 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556