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 1qsw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYcANDGKT 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 0.000 176.596 176.600 -0.007 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 2 V N 5.539 125.435 119.914 -0.030 0.000 2.328 2 V HA 0.410 4.796 4.120 0.443 0.000 0.278 2 V C -0.202 175.920 176.094 0.046 0.000 1.021 2 V CA -0.574 61.765 62.300 0.065 0.000 0.838 2 V CB 0.420 32.276 31.823 0.054 0.000 0.999 2 V HN 0.555 nan 8.190 nan 0.000 0.447 3 F N 3.001 122.951 119.950 -0.001 0.000 2.459 3 F HA 0.274 5.084 4.527 0.471 0.000 0.346 3 F C 1.265 177.032 175.800 -0.054 0.000 1.128 3 F CA -0.065 57.895 58.000 -0.067 0.000 1.268 3 F CB 0.711 39.611 39.000 -0.168 0.000 1.161 3 F HN 0.451 nan 8.300 nan 0.000 0.583 4 E N 2.361 122.624 120.200 0.104 0.000 2.349 4 E HA 0.115 4.731 4.350 0.443 0.000 0.265 4 E C 0.966 177.540 176.600 -0.042 0.000 1.064 4 E CA -0.480 55.950 56.400 0.051 0.000 0.886 4 E CB 0.996 30.709 29.700 0.022 0.000 1.036 4 E HN 0.629 nan 8.360 nan 0.000 0.413 5 R N 1.592 122.046 120.500 -0.077 0.000 2.097 5 R HA -0.191 4.415 4.340 0.443 0.000 0.236 5 R C 1.830 178.042 176.300 -0.147 0.000 1.135 5 R CA 2.280 58.252 56.100 -0.213 0.000 0.934 5 R CB -0.405 29.902 30.300 0.013 0.000 0.846 5 R HN 0.609 nan 8.270 nan 0.000 0.431 6 c N 0.632 119.203 118.600 -0.047 0.000 2.435 6 c HA -0.036 4.800 4.570 0.443 0.000 0.279 6 c C 2.545 176.622 174.090 -0.021 0.000 1.321 6 c CA 0.805 57.117 56.329 -0.027 0.000 1.752 6 c CB -0.847 41.661 42.510 -0.003 0.000 1.959 6 c HN 0.667 nan 8.230 nan 0.000 0.500 7 E N 0.694 120.898 120.200 0.005 0.000 2.058 7 E HA -0.255 4.361 4.350 0.443 0.000 0.194 7 E C 2.041 178.694 176.600 0.087 0.000 0.997 7 E CA 1.275 57.718 56.400 0.072 0.000 0.801 7 E CB -0.188 29.585 29.700 0.121 0.000 0.746 7 E HN 0.520 nan 8.360 nan 0.000 0.450 8 L N 0.776 121.986 121.223 -0.022 0.000 2.044 8 L HA 0.004 4.610 4.340 0.443 0.000 0.205 8 L C 2.342 179.072 176.870 -0.234 0.000 1.075 8 L CA 2.072 56.718 54.840 -0.324 0.000 0.747 8 L CB -0.745 40.915 42.059 -0.664 0.000 0.903 8 L HN 0.192 nan 8.230 nan 0.000 0.435 9 A N -0.228 122.494 122.820 -0.163 0.000 1.917 9 A HA -0.259 4.327 4.320 0.443 0.000 0.219 9 A C 2.434 179.988 177.584 -0.049 0.000 1.182 9 A CA 2.079 54.070 52.037 -0.078 0.000 0.633 9 A CB -0.606 18.378 19.000 -0.027 0.000 0.819 9 A HN 0.518 nan 8.150 nan 0.000 0.448 10 R N -1.183 119.296 120.500 -0.034 0.000 2.092 10 R HA -0.065 4.541 4.340 0.443 0.000 0.231 10 R C 2.232 178.517 176.300 -0.025 0.000 1.119 10 R CA 1.687 57.777 56.100 -0.016 0.000 0.970 10 R CB -0.635 29.666 30.300 0.000 0.000 0.864 10 R HN 0.566 nan 8.270 nan 0.000 0.440 11 T N 1.671 116.203 114.554 -0.036 0.000 2.777 11 T HA -0.047 4.569 4.350 0.443 0.000 0.266 11 T C 1.905 176.550 174.700 -0.092 0.000 1.040 11 T CA 0.890 62.965 62.100 -0.042 0.000 1.141 11 T CB -0.097 68.760 68.868 -0.020 0.000 0.868 11 T HN 0.124 nan 8.240 nan 0.000 0.444 12 L N 0.575 121.719 121.223 -0.131 0.000 2.083 12 L HA -0.079 4.527 4.340 0.443 0.000 0.209 12 L C 2.631 179.442 176.870 -0.099 0.000 1.083 12 L CA 1.167 55.923 54.840 -0.140 0.000 0.752 12 L CB -0.433 41.547 42.059 -0.133 0.000 0.899 12 L HN 0.198 nan 8.230 nan 0.000 0.433 13 K N 0.657 121.026 120.400 -0.052 0.000 2.026 13 K HA -0.207 4.379 4.320 0.443 0.000 0.208 13 K C 2.249 178.834 176.600 -0.025 0.000 1.048 13 K CA 1.405 57.680 56.287 -0.021 0.000 0.929 13 K CB -0.111 32.388 32.500 -0.001 0.000 0.713 13 K HN -0.029 nan 8.250 nan 0.000 0.439 14 R N -0.008 120.475 120.500 -0.029 0.000 2.105 14 R HA -0.024 4.582 4.340 0.443 0.000 0.239 14 R C 1.805 178.083 176.300 -0.037 0.000 1.135 14 R CA 1.522 57.608 56.100 -0.024 0.000 0.967 14 R CB -0.203 30.086 30.300 -0.018 0.000 0.861 14 R HN 0.239 nan 8.270 nan 0.000 0.442 15 L N -0.670 120.515 121.223 -0.064 0.000 2.610 15 L HA 0.166 4.772 4.340 0.443 0.000 0.232 15 L C 0.969 177.777 176.870 -0.104 0.000 1.149 15 L CA 0.473 55.258 54.840 -0.090 0.000 0.872 15 L CB 0.179 42.164 42.059 -0.124 0.000 0.992 15 L HN 0.505 nan 8.230 nan 0.000 0.447 16 G N -0.591 108.168 108.800 -0.069 0.000 2.149 16 G HA2 -0.257 3.969 3.960 0.443 0.000 0.235 16 G HA3 -0.257 3.969 3.960 0.443 0.000 0.235 16 G C 0.731 175.607 174.900 -0.041 0.000 1.018 16 G CA 0.155 45.238 45.100 -0.029 0.000 0.728 16 G HN 0.121 nan 8.290 nan 0.000 0.508 17 M N 0.052 119.580 119.600 -0.119 0.000 2.435 17 M HA 0.127 4.873 4.480 0.443 0.000 0.265 17 M C 0.969 177.343 176.300 0.124 0.000 1.104 17 M CA 0.345 55.526 55.300 -0.197 0.000 1.140 17 M CB -0.534 31.718 32.600 -0.580 0.000 1.372 17 M HN 0.306 nan 8.290 nan 0.000 0.456 18 D N 1.186 121.658 120.400 0.120 0.000 2.389 18 D HA 0.249 5.155 4.640 0.443 0.000 0.263 18 D C 1.208 177.619 176.300 0.184 0.000 1.255 18 D CA 1.484 55.589 54.000 0.174 0.000 0.914 18 D CB 0.177 41.041 40.800 0.107 0.000 1.116 18 D HN 0.568 nan 8.370 nan 0.000 0.502 19 G N 3.601 112.533 108.800 0.221 0.000 2.179 19 G HA2 -0.348 3.878 3.960 0.443 0.000 0.260 19 G HA3 -0.348 3.878 3.960 0.443 0.000 0.260 19 G C 0.325 175.327 174.900 0.170 0.000 0.977 19 G CA 0.245 45.436 45.100 0.151 0.000 0.641 19 G HN 0.625 nan 8.290 nan 0.000 0.533 20 Y N 2.249 122.663 120.300 0.189 0.000 2.804 20 Y HA 0.296 5.119 4.550 0.455 0.000 0.338 20 Y C 1.503 177.496 175.900 0.155 0.000 1.252 20 Y CA 0.672 58.873 58.100 0.167 0.000 1.576 20 Y CB 0.311 38.885 38.460 0.191 0.000 1.223 20 Y HN 0.344 nan 8.280 nan 0.000 0.536 21 R N 4.040 124.304 120.500 -0.393 0.000 3.641 21 R HA -0.201 4.405 4.340 0.443 0.000 0.286 21 R C 1.015 177.264 176.300 -0.086 0.000 1.153 21 R CA 0.949 56.906 56.100 -0.238 0.000 0.775 21 R CB -2.072 28.157 30.300 -0.118 0.000 1.215 21 R HN 1.434 nan 8.270 nan 0.000 0.474 22 G N -0.405 108.365 108.800 -0.051 0.000 2.155 22 G HA2 -0.327 3.899 3.960 0.443 0.000 0.257 22 G HA3 -0.327 3.899 3.960 0.443 0.000 0.257 22 G C 0.325 175.210 174.900 -0.024 0.000 0.983 22 G CA 0.467 45.551 45.100 -0.026 0.000 0.676 22 G HN 0.440 nan 8.290 nan 0.000 0.528 23 I N 2.196 122.758 120.570 -0.014 0.000 2.325 23 I HA 0.363 4.799 4.170 0.443 0.000 0.291 23 I C 1.225 177.332 176.117 -0.018 0.000 1.019 23 I CA -0.168 61.041 61.300 -0.152 0.000 1.302 23 I CB 1.420 39.127 38.000 -0.488 0.000 1.401 23 I HN 0.330 nan 8.210 nan 0.000 0.485 24 S N 5.700 121.383 115.700 -0.029 0.000 2.593 24 S HA 0.133 4.869 4.470 0.443 0.000 0.269 24 S C 0.883 175.588 174.600 0.175 0.000 1.334 24 S CA -0.636 57.617 58.200 0.089 0.000 1.015 24 S CB 1.357 64.608 63.200 0.085 0.000 0.912 24 S HN 0.596 nan 8.310 nan 0.000 0.541 25 L N 2.289 123.653 121.223 0.235 0.000 2.046 25 L HA 0.061 4.667 4.340 0.443 0.000 0.208 25 L C 2.657 179.674 176.870 0.244 0.000 1.077 25 L CA 2.401 57.407 54.840 0.277 0.000 0.747 25 L CB -1.506 40.657 42.059 0.174 0.000 0.896 25 L HN 0.965 nan 8.230 nan 0.000 0.432 26 A N -0.809 122.130 122.820 0.198 0.000 1.972 26 A HA -0.204 4.382 4.320 0.443 0.000 0.219 26 A C 2.127 179.854 177.584 0.238 0.000 1.169 26 A CA 1.782 53.958 52.037 0.232 0.000 0.635 26 A CB -0.690 18.440 19.000 0.216 0.000 0.810 26 A HN 0.601 nan 8.150 nan 0.000 0.446 27 N N -1.163 117.644 118.700 0.179 0.000 2.171 27 N HA -0.141 4.865 4.740 0.443 0.000 0.184 27 N C 1.598 177.156 175.510 0.080 0.000 1.021 27 N CA 1.221 54.371 53.050 0.168 0.000 0.854 27 N CB -0.362 38.180 38.487 0.092 0.000 0.994 27 N HN 0.772 nan 8.380 nan 0.000 0.426 28 W N 1.011 122.338 121.300 0.044 0.000 2.388 28 W HA 0.039 4.848 4.660 0.248 0.000 0.294 28 W C 2.356 178.911 176.519 0.060 0.000 1.212 28 W CA 0.115 57.452 57.345 -0.015 0.000 1.271 28 W CB -0.034 29.399 29.460 -0.045 0.000 1.126 28 W HN 0.001 nan 8.180 nan 0.000 0.535 29 M N -0.942 118.817 119.600 0.265 0.000 2.132 29 M HA -0.184 4.562 4.480 0.443 0.000 0.263 29 M C 2.228 178.477 176.300 -0.085 0.000 1.065 29 M CA 1.180 56.553 55.300 0.122 0.000 1.122 29 M CB -1.866 30.820 32.600 0.143 0.000 1.365 29 M HN 0.170 nan 8.290 nan 0.000 0.411 30 c N 0.718 119.194 118.600 -0.207 0.000 2.429 30 c HA -0.171 4.665 4.570 0.443 0.000 0.277 30 c C 2.837 176.869 174.090 -0.097 0.000 1.262 30 c CA 0.915 56.961 56.329 -0.473 0.000 1.733 30 c CB -1.260 41.165 42.510 -0.142 0.000 2.010 30 c HN 0.529 nan 8.230 nan 0.000 0.483 31 L N 1.945 123.228 121.223 0.101 0.000 1.970 31 L HA -0.021 4.585 4.340 0.443 0.000 0.212 31 L C 2.726 179.610 176.870 0.023 0.000 1.071 31 L CA 2.755 57.656 54.840 0.101 0.000 0.751 31 L CB -0.847 41.182 42.059 -0.049 0.000 0.889 31 L HN 0.356 nan 8.230 nan 0.000 0.432 32 A N -0.619 122.239 122.820 0.064 0.000 1.940 32 A HA -0.281 4.305 4.320 0.443 0.000 0.219 32 A C 2.304 179.770 177.584 -0.196 0.000 1.176 32 A CA 2.082 54.086 52.037 -0.054 0.000 0.631 32 A CB -0.675 18.254 19.000 -0.119 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.446 33 K N -0.736 119.445 120.400 -0.364 0.000 2.002 33 K HA -0.172 4.414 4.320 0.443 0.000 0.209 33 K C 1.591 177.648 176.600 -0.905 0.000 1.048 33 K CA 2.012 57.696 56.287 -1.004 0.000 0.930 33 K CB -0.619 31.192 32.500 -1.149 0.000 0.714 33 K HN 0.656 nan 8.250 nan 0.000 0.438 34 W N 0.858 122.037 121.300 -0.202 0.000 2.518 34 W HA 0.056 4.974 4.660 0.430 0.000 0.273 34 W C 2.092 178.577 176.519 -0.057 0.000 1.247 34 W CA 0.062 57.340 57.345 -0.110 0.000 1.288 34 W CB 0.225 29.646 29.460 -0.065 0.000 1.107 34 W HN 0.087 nan 8.180 nan 0.000 0.586 35 E N -0.214 120.051 120.200 0.109 0.000 2.076 35 E HA -0.109 4.507 4.350 0.443 0.000 0.190 35 E C 2.018 178.644 176.600 0.045 0.000 0.979 35 E CA 1.790 58.256 56.400 0.111 0.000 0.807 35 E CB -0.443 29.317 29.700 0.099 0.000 0.761 35 E HN 0.291 nan 8.360 nan 0.000 0.454 36 S N -2.110 113.557 115.700 -0.054 0.000 2.787 36 S HA 0.300 5.036 4.470 0.443 0.000 0.255 36 S C 1.260 175.783 174.600 -0.129 0.000 1.051 36 S CA 0.546 58.710 58.200 -0.061 0.000 1.124 36 S CB 0.879 64.050 63.200 -0.049 0.000 1.104 36 S HN 0.232 nan 8.310 nan 0.000 0.623 37 G N 1.559 110.180 108.800 -0.298 0.000 2.273 37 G HA2 -0.326 3.900 3.960 0.443 0.000 0.280 37 G HA3 -0.326 3.900 3.960 0.443 0.000 0.280 37 G C 0.258 174.971 174.900 -0.311 0.000 1.047 37 G CA 0.092 44.921 45.100 -0.452 0.000 0.869 37 G HN 1.031 nan 8.290 nan 0.000 0.502 38 Y N -3.070 117.143 120.300 -0.144 0.000 3.825 38 Y HA -0.256 4.544 4.550 0.418 0.000 0.221 38 Y C 1.021 176.920 175.900 -0.002 0.000 1.195 38 Y CA 0.433 58.465 58.100 -0.113 0.000 1.699 38 Y CB -1.620 36.804 38.460 -0.060 0.000 1.531 38 Y HN 0.572 nan 8.280 nan 0.000 0.640 39 N N 1.191 119.945 118.700 0.090 0.000 2.424 39 N HA 0.160 5.166 4.740 0.443 0.000 0.271 39 N C 0.957 176.505 175.510 0.064 0.000 0.985 39 N CA 0.388 53.488 53.050 0.083 0.000 0.921 39 N CB 1.459 39.970 38.487 0.040 0.000 1.149 39 N HN 0.241 nan 8.380 nan 0.000 0.492 40 T N 1.302 115.913 114.554 0.096 0.000 2.904 40 T HA -0.001 4.615 4.350 0.443 0.000 0.267 40 T C 1.270 176.016 174.700 0.077 0.000 1.059 40 T CA 0.767 62.915 62.100 0.080 0.000 1.137 40 T CB 0.076 69.013 68.868 0.113 0.000 0.879 40 T HN 0.362 nan 8.240 nan 0.000 0.467 41 R N 1.897 122.439 120.500 0.069 0.000 2.313 41 R HA 0.441 5.047 4.340 0.443 0.000 0.199 41 R C 1.198 177.543 176.300 0.076 0.000 0.958 41 R CA 0.360 56.504 56.100 0.074 0.000 1.047 41 R CB -1.079 29.253 30.300 0.054 0.000 0.955 41 R HN 0.581 nan 8.270 nan 0.000 0.481 42 A N 2.032 124.891 122.820 0.064 0.000 2.567 42 A HA 0.187 4.773 4.320 0.443 0.000 0.240 42 A C 0.493 178.111 177.584 0.057 0.000 1.053 42 A CA 0.492 52.560 52.037 0.052 0.000 0.755 42 A CB 0.003 19.029 19.000 0.043 0.000 0.978 42 A HN 0.350 nan 8.150 nan 0.000 0.507 43 T N -0.164 114.404 114.554 0.022 0.000 2.900 43 T HA 0.636 5.252 4.350 0.443 0.000 0.303 43 T C -0.909 173.773 174.700 -0.030 0.000 1.142 43 T CA -0.881 61.188 62.100 -0.051 0.000 1.007 43 T CB 1.642 70.454 68.868 -0.094 0.000 1.156 43 T HN 0.791 nan 8.240 nan 0.000 0.490 44 N N 0.561 119.226 118.700 -0.058 0.000 2.519 44 N HA 0.334 5.340 4.740 0.443 0.000 0.291 44 N C -1.928 173.586 175.510 0.008 0.000 1.107 44 N CA -0.722 52.331 53.050 0.004 0.000 0.904 44 N CB 1.439 39.939 38.487 0.022 0.000 1.500 44 N HN 0.835 nan 8.380 nan 0.000 0.510 45 Y N 3.173 123.435 120.300 -0.063 0.000 2.316 45 Y HA 0.435 5.251 4.550 0.443 0.000 0.331 45 Y C -0.460 175.426 175.900 -0.022 0.000 1.083 45 Y CA -0.436 57.632 58.100 -0.053 0.000 1.206 45 Y CB 0.743 39.180 38.460 -0.038 0.000 1.195 45 Y HN 0.478 nan 8.280 nan 0.000 0.497 46 N N 6.099 124.340 118.700 -0.766 0.000 2.645 46 N HA 0.186 5.192 4.740 0.443 0.000 0.233 46 N C 0.553 175.535 175.510 -0.880 0.000 1.058 46 N CA 0.356 53.050 53.050 -0.594 0.000 0.942 46 N CB 1.527 39.828 38.487 -0.310 0.000 1.210 46 N HN 0.900 nan 8.380 nan 0.000 0.512 47 A N 1.999 124.429 122.820 -0.650 0.000 1.948 47 A HA -0.126 4.461 4.320 0.443 0.000 0.220 47 A C 2.116 179.615 177.584 -0.142 0.000 1.177 47 A CA 2.032 53.920 52.037 -0.248 0.000 0.636 47 A CB -0.756 18.282 19.000 0.063 0.000 0.815 47 A HN 0.573 nan 8.150 nan 0.000 0.449 48 G N 0.396 109.109 108.800 -0.145 0.000 2.459 48 G HA2 -0.249 3.977 3.960 0.443 0.000 0.217 48 G HA3 -0.249 3.977 3.960 0.443 0.000 0.217 48 G C 0.997 175.845 174.900 -0.087 0.000 1.183 48 G CA 1.340 46.389 45.100 -0.085 0.000 0.776 48 G HN 0.728 nan 8.290 nan 0.000 0.552 49 D N -0.993 119.329 120.400 -0.129 0.000 2.623 49 D HA 0.060 4.966 4.640 0.443 0.000 0.252 49 D C 0.080 176.330 176.300 -0.083 0.000 1.294 49 D CA -0.607 53.342 54.000 -0.085 0.000 0.824 49 D CB -0.296 40.462 40.800 -0.069 0.000 1.070 49 D HN 0.208 nan 8.370 nan 0.000 0.487 50 R N 0.627 121.059 120.500 -0.113 0.000 3.158 50 R HA -0.159 4.447 4.340 0.443 0.000 0.244 50 R C -0.413 175.890 176.300 0.005 0.000 0.900 50 R CA 1.098 57.192 56.100 -0.010 0.000 0.618 50 R CB -2.661 27.698 30.300 0.098 0.000 1.061 50 R HN 0.574 nan 8.270 nan 0.000 0.471 51 S N -1.659 113.958 115.700 -0.139 0.000 2.627 51 S HA 0.715 5.451 4.470 0.443 0.000 0.283 51 S C -0.313 174.247 174.600 -0.067 0.000 1.127 51 S CA -0.764 57.415 58.200 -0.035 0.000 0.863 51 S CB 3.044 66.224 63.200 -0.033 0.000 1.121 51 S HN 0.130 nan 8.310 nan 0.000 0.479 52 T N 1.843 116.409 114.554 0.020 0.000 2.863 52 T HA 0.573 5.189 4.350 0.443 0.000 0.285 52 T C -1.656 172.950 174.700 -0.156 0.000 1.009 52 T CA -0.753 61.286 62.100 -0.101 0.000 0.989 52 T CB 1.273 70.025 68.868 -0.194 0.000 1.004 52 T HN 0.635 nan 8.240 nan 0.000 0.455 53 D N 1.714 122.004 120.400 -0.183 0.000 2.193 53 D HA 0.391 5.297 4.640 0.443 0.000 0.244 53 D C -0.871 175.340 176.300 -0.149 0.000 1.064 53 D CA -0.132 53.855 54.000 -0.022 0.000 0.845 53 D CB 1.372 42.220 40.800 0.080 0.000 1.148 53 D HN 0.442 nan 8.370 nan 0.000 0.464 54 Y N 0.215 120.605 120.300 0.148 0.000 2.446 54 Y HA 0.478 5.283 4.550 0.426 0.000 0.345 54 Y C 1.280 177.259 175.900 0.131 0.000 0.984 54 Y CA -0.321 57.855 58.100 0.127 0.000 1.058 54 Y CB 2.041 40.571 38.460 0.117 0.000 1.220 54 Y HN 0.647 nan 8.280 nan 0.000 0.455 55 G N 2.069 111.023 108.800 0.257 0.000 2.575 55 G HA2 -0.354 3.872 3.960 0.443 0.000 0.267 55 G HA3 -0.354 3.872 3.960 0.443 0.000 0.267 55 G C 0.887 175.826 174.900 0.065 0.000 1.264 55 G CA 0.364 45.554 45.100 0.149 0.000 0.935 55 G HN 0.850 nan 8.290 nan 0.000 0.568 56 I N -0.526 120.008 120.570 -0.060 0.000 2.264 56 I HA -0.032 4.404 4.170 0.443 0.000 0.248 56 I C 2.206 178.099 176.117 -0.374 0.000 1.111 56 I CA 1.993 63.120 61.300 -0.289 0.000 1.382 56 I CB -0.138 37.568 38.000 -0.491 0.000 1.060 56 I HN 0.401 nan 8.210 nan 0.000 0.418 57 F N 0.049 120.019 119.950 0.034 0.000 2.695 57 F HA 0.165 4.501 4.527 -0.318 0.000 0.303 57 F C 0.566 176.507 175.800 0.235 0.000 1.091 57 F CA -0.400 57.608 58.000 0.012 0.000 1.300 57 F CB 0.273 39.273 39.000 -0.001 0.000 1.071 57 F HN -0.026 nan 8.300 nan 0.000 0.578 58 Q N 1.290 121.310 119.800 0.367 0.000 2.453 58 Q HA -0.198 4.408 4.340 0.443 0.000 0.330 58 Q C -0.365 175.934 176.000 0.499 0.000 1.417 58 Q CA 0.628 56.660 55.803 0.381 0.000 0.902 58 Q CB -1.881 27.056 28.738 0.331 0.000 1.154 58 Q HN 0.510 nan 8.270 nan 0.000 0.395 59 I N 1.108 121.947 120.570 0.450 0.000 2.496 59 I HA 0.032 4.468 4.170 0.443 0.000 0.285 59 I C 1.168 177.492 176.117 0.344 0.000 1.080 59 I CA -0.223 61.289 61.300 0.354 0.000 1.404 59 I CB 0.590 38.759 38.000 0.282 0.000 1.403 59 I HN 0.191 nan 8.210 nan 0.000 0.539 60 N N 3.120 122.005 118.700 0.308 0.000 2.479 60 N HA -0.036 4.970 4.740 0.443 0.000 0.257 60 N C 1.214 176.933 175.510 0.349 0.000 1.232 60 N CA 0.233 53.456 53.050 0.288 0.000 0.920 60 N CB 0.907 39.521 38.487 0.211 0.000 1.105 60 N HN 0.610 nan 8.380 nan 0.000 0.444 61 S N 2.515 118.397 115.700 0.303 0.000 2.442 61 S HA -0.128 4.608 4.470 0.443 0.000 0.236 61 S C 1.699 176.372 174.600 0.122 0.000 1.007 61 S CA 0.420 58.790 58.200 0.285 0.000 0.965 61 S CB -0.193 63.209 63.200 0.337 0.000 0.773 61 S HN 0.503 nan 8.310 nan 0.000 0.504 62 R N 1.084 121.594 120.500 0.017 0.000 2.119 62 R HA -0.097 4.509 4.340 0.443 0.000 0.246 62 R C 1.837 177.995 176.300 -0.236 0.000 1.146 62 R CA 1.864 57.859 56.100 -0.174 0.000 0.962 62 R CB -1.258 28.830 30.300 -0.353 0.000 0.863 62 R HN 0.664 nan 8.270 nan 0.000 0.442 63 Y N -0.628 119.685 120.300 0.022 0.000 2.439 63 Y HA -0.151 4.691 4.550 0.487 0.000 0.292 63 Y C 2.436 178.344 175.900 0.014 0.000 1.130 63 Y CA 1.045 59.151 58.100 0.011 0.000 1.254 63 Y CB -0.069 38.396 38.460 0.008 0.000 1.000 63 Y HN 0.262 nan 8.280 nan 0.000 0.554 64 c N -3.888 114.796 118.600 0.141 0.000 3.449 64 c HA 0.715 5.551 4.570 0.443 0.000 0.404 64 c C 2.253 176.356 174.090 0.021 0.000 1.383 64 c CA 0.089 56.453 56.329 0.058 0.000 1.936 64 c CB -0.326 42.175 42.510 -0.015 0.000 2.738 64 c HN 0.299 nan 8.230 nan 0.000 0.663 65 A N 1.318 124.162 122.820 0.039 0.000 1.920 65 A HA 0.314 4.900 4.320 0.443 0.000 0.209 65 A C 0.608 178.205 177.584 0.022 0.000 1.229 65 A CA 0.767 52.826 52.037 0.036 0.000 0.671 65 A CB -0.761 18.283 19.000 0.073 0.000 0.886 65 A HN 0.789 nan 8.150 nan 0.000 0.461 66 N N 1.377 120.082 118.700 0.008 0.000 2.469 66 N HA -0.121 4.885 4.740 0.443 0.000 0.283 66 N C -1.192 174.309 175.510 -0.015 0.000 1.326 66 N CA 0.389 53.426 53.050 -0.023 0.000 0.646 66 N CB -0.939 37.541 38.487 -0.011 0.000 0.894 66 N HN 0.617 nan 8.380 nan 0.000 0.533 67 D N 1.052 121.438 120.400 -0.023 0.000 2.819 67 D HA -0.087 4.819 4.640 0.443 0.000 0.236 67 D C 1.535 177.829 176.300 -0.011 0.000 1.181 67 D CA 1.319 55.312 54.000 -0.012 0.000 0.855 67 D CB 0.385 41.172 40.800 -0.023 0.000 1.146 67 D HN 0.639 nan 8.370 nan 0.000 0.540 68 G N 3.992 112.792 108.800 0.000 0.000 2.568 68 G HA2 -0.227 3.999 3.960 0.443 0.000 0.220 68 G HA3 -0.227 3.999 3.960 0.443 0.000 0.220 68 G C 0.404 175.303 174.900 -0.002 0.000 1.104 68 G CA 0.941 46.042 45.100 0.001 0.000 0.738 68 G HN 0.531 nan 8.290 nan 0.000 0.574 69 K N -2.180 118.216 120.400 -0.006 0.000 2.556 69 K HA 0.420 5.006 4.320 0.443 0.000 0.274 69 K C -0.155 176.437 176.600 -0.013 0.000 0.966 69 K CA -0.672 55.611 56.287 -0.008 0.000 0.865 69 K CB 1.292 33.790 32.500 -0.003 0.000 1.444 69 K HN -0.141 nan 8.250 nan 0.000 0.433 70 T N 1.257 115.803 114.554 -0.014 0.000 3.558 70 T HA -0.083 4.533 4.350 0.443 0.000 0.391 70 T C -2.082 172.601 174.700 -0.029 0.000 0.766 70 T CA 0.208 62.297 62.100 -0.019 0.000 1.951 70 T CB -1.401 67.457 68.868 -0.015 0.000 1.743 70 T HN 0.486 nan 8.240 nan 0.000 0.688 71 P HA 0.228 nan 4.420 nan 0.000 0.299 71 P C 1.434 178.694 177.300 -0.067 0.000 1.515 71 P CA 0.922 63.991 63.100 -0.050 0.000 0.770 71 P CB -0.530 31.142 31.700 -0.046 0.000 1.614 72 G N 0.888 109.653 108.800 -0.059 0.000 2.698 72 G HA2 -0.207 4.019 3.960 0.443 0.000 0.337 72 G HA3 -0.207 4.019 3.960 0.443 0.000 0.337 72 G C 0.344 175.208 174.900 -0.060 0.000 1.196 72 G CA 0.519 45.580 45.100 -0.065 0.000 0.965 72 G HN 0.866 nan 8.290 nan 0.000 0.550 73 A N -2.036 120.738 122.820 -0.078 0.000 1.829 73 A HA 0.621 5.207 4.320 0.443 0.000 0.237 73 A C -0.090 177.456 177.584 -0.064 0.000 1.992 73 A CA 0.825 52.828 52.037 -0.057 0.000 1.945 73 A CB -0.519 18.461 19.000 -0.033 0.000 0.649 73 A HN 2.318 nan 8.150 nan 0.000 0.921 74 V N -1.285 118.563 119.914 -0.110 0.000 2.994 74 V HA 0.650 5.036 4.120 0.443 0.000 0.318 74 V C 0.245 176.331 176.094 -0.014 0.000 1.085 74 V CA -0.821 61.410 62.300 -0.116 0.000 0.998 74 V CB 1.905 33.434 31.823 -0.490 0.000 1.063 74 V HN 0.562 nan 8.190 nan 0.000 0.447 75 N N 2.155 120.935 118.700 0.133 0.000 3.124 75 N HA 0.494 5.500 4.740 0.443 0.000 0.284 75 N C 0.356 175.992 175.510 0.210 0.000 1.209 75 N CA -0.025 53.110 53.050 0.142 0.000 1.149 75 N CB 0.195 38.756 38.487 0.123 0.000 1.434 75 N HN 1.132 nan 8.380 nan 0.000 0.529 76 A N 1.607 124.497 122.820 0.118 0.000 2.561 76 A HA 0.063 4.649 4.320 0.443 0.000 0.234 76 A C 0.306 177.928 177.584 0.064 0.000 1.055 76 A CA -0.161 51.953 52.037 0.128 0.000 0.756 76 A CB 0.099 19.139 19.000 0.067 0.000 0.986 76 A HN 0.631 nan 8.150 nan 0.000 0.505 77 c N 1.910 120.565 118.600 0.091 0.000 2.466 77 c HA 0.375 5.211 4.570 0.443 0.000 0.379 77 c C 0.664 174.799 174.090 0.075 0.000 1.251 77 c CA -0.531 55.786 56.329 -0.019 0.000 2.263 77 c CB -0.289 42.231 42.510 0.016 0.000 2.511 77 c HN 0.821 nan 8.230 nan 0.000 0.573 78 H N 3.235 122.321 119.070 0.027 0.000 2.983 78 H HA 0.433 5.259 4.556 0.450 0.000 0.222 78 H C -0.214 175.117 175.328 0.005 0.000 1.828 78 H CA 0.012 56.068 56.048 0.014 0.000 1.309 78 H CB -0.768 28.999 29.762 0.009 0.000 1.644 78 H HN 0.484 nan 8.280 nan 0.000 0.561 79 L N -2.114 119.173 121.223 0.107 0.000 2.775 79 L HA 0.517 5.123 4.340 0.443 0.000 0.263 79 L C -0.015 176.863 176.870 0.015 0.000 1.017 79 L CA -1.251 53.616 54.840 0.046 0.000 0.891 79 L CB 0.958 43.033 42.059 0.027 0.000 1.482 79 L HN 0.001 nan 8.230 nan 0.000 0.410 80 S N -1.528 114.164 115.700 -0.013 0.000 2.632 80 S HA 0.393 5.129 4.470 0.443 0.000 0.271 80 S C 1.006 175.538 174.600 -0.113 0.000 1.260 80 S CA -0.189 57.984 58.200 -0.046 0.000 1.010 80 S CB 1.202 64.379 63.200 -0.038 0.000 0.965 80 S HN 0.841 nan 8.310 nan 0.000 0.534 81 c N 1.304 119.778 118.600 -0.211 0.000 2.411 81 c HA -0.070 4.766 4.570 0.443 0.000 0.279 81 c C 3.029 176.865 174.090 -0.422 0.000 1.288 81 c CA 1.097 57.129 56.329 -0.495 0.000 1.764 81 c CB -1.843 40.105 42.510 -0.936 0.000 1.974 81 c HN 0.979 nan 8.230 nan 0.000 0.498 82 S N 0.961 116.533 115.700 -0.214 0.000 2.400 82 S HA -0.120 4.616 4.470 0.443 0.000 0.232 82 S C 2.123 176.689 174.600 -0.056 0.000 1.025 82 S CA 1.255 59.399 58.200 -0.094 0.000 0.993 82 S CB -0.380 62.799 63.200 -0.034 0.000 0.808 82 S HN 0.749 nan 8.310 nan 0.000 0.478 83 A N 0.852 123.637 122.820 -0.059 0.000 2.125 83 A HA 0.056 4.642 4.320 0.443 0.000 0.219 83 A C 1.729 179.309 177.584 -0.007 0.000 1.156 83 A CA 0.870 52.894 52.037 -0.023 0.000 0.671 83 A CB -0.518 18.472 19.000 -0.016 0.000 0.794 83 A HN 0.504 nan 8.150 nan 0.000 0.459 84 L N -1.124 120.084 121.223 -0.025 0.000 2.591 84 L HA 0.093 4.699 4.340 0.443 0.000 0.228 84 L C 1.028 177.946 176.870 0.081 0.000 1.133 84 L CA -0.115 54.746 54.840 0.034 0.000 0.880 84 L CB 0.154 42.234 42.059 0.035 0.000 1.033 84 L HN 0.232 nan 8.230 nan 0.000 0.450 85 L N -0.815 120.446 121.223 0.064 0.000 2.858 85 L HA 0.160 4.766 4.340 0.443 0.000 0.251 85 L C 1.051 177.958 176.870 0.062 0.000 1.149 85 L CA 0.433 55.326 54.840 0.088 0.000 0.955 85 L CB -0.127 41.997 42.059 0.109 0.000 1.289 85 L HN 0.300 nan 8.230 nan 0.000 0.542 86 Q N -1.208 118.620 119.800 0.046 0.000 2.417 86 Q HA 0.067 4.673 4.340 0.443 0.000 0.241 86 Q C -0.042 175.988 176.000 0.050 0.000 1.008 86 Q CA -0.296 55.529 55.803 0.037 0.000 0.901 86 Q CB 0.985 29.738 28.738 0.025 0.000 1.259 86 Q HN -0.012 nan 8.270 nan 0.000 0.489 87 D N 0.791 121.211 120.400 0.032 0.000 2.123 87 D HA -0.140 4.766 4.640 0.443 0.000 0.196 87 D C 0.266 176.607 176.300 0.069 0.000 0.992 87 D CA 1.287 55.300 54.000 0.022 0.000 0.833 87 D CB -0.169 40.610 40.800 -0.035 0.000 0.954 87 D HN 0.580 nan 8.370 nan 0.000 0.455 88 N N 0.804 119.538 118.700 0.057 0.000 2.411 88 N HA -0.006 5.000 4.740 0.443 0.000 0.259 88 N C 0.255 175.811 175.510 0.077 0.000 1.103 88 N CA -0.116 52.978 53.050 0.074 0.000 0.954 88 N CB 0.799 39.308 38.487 0.036 0.000 1.085 88 N HN -0.089 nan 8.380 nan 0.000 0.485 89 I N 3.598 124.228 120.570 0.100 0.000 3.564 89 I HA 0.041 4.477 4.170 0.443 0.000 0.294 89 I C 1.914 178.032 176.117 0.001 0.000 1.289 89 I CA 0.187 61.507 61.300 0.033 0.000 1.325 89 I CB -0.225 37.754 38.000 -0.034 0.000 1.039 89 I HN 0.739 nan 8.210 nan 0.000 0.474 90 A N 0.112 122.932 122.820 -0.000 0.000 1.883 90 A HA -0.225 4.361 4.320 0.443 0.000 0.217 90 A C 2.055 179.621 177.584 -0.031 0.000 1.186 90 A CA 2.073 54.094 52.037 -0.026 0.000 0.624 90 A CB -0.535 18.454 19.000 -0.017 0.000 0.822 90 A HN 0.375 nan 8.150 nan 0.000 0.444 91 D N 0.069 120.462 120.400 -0.011 0.000 2.097 91 D HA -0.091 4.815 4.640 0.443 0.000 0.195 91 D C 2.304 178.597 176.300 -0.011 0.000 0.989 91 D CA 1.581 55.575 54.000 -0.011 0.000 0.827 91 D CB -0.542 40.260 40.800 0.003 0.000 0.966 91 D HN 0.418 nan 8.370 nan 0.000 0.456 92 A N 0.859 123.690 122.820 0.018 0.000 1.873 92 A HA -0.189 4.397 4.320 0.443 0.000 0.218 92 A C 2.610 180.223 177.584 0.048 0.000 1.193 92 A CA 1.745 53.824 52.037 0.070 0.000 0.629 92 A CB -0.934 18.126 19.000 0.100 0.000 0.826 92 A HN 0.158 nan 8.150 nan 0.000 0.447 93 V N -0.184 119.726 119.914 -0.007 0.000 2.343 93 V HA -0.260 4.126 4.120 0.443 0.000 0.247 93 V C 3.059 178.978 176.094 -0.291 0.000 1.051 93 V CA 2.011 64.203 62.300 -0.181 0.000 1.036 93 V CB -1.306 30.401 31.823 -0.194 0.000 0.654 93 V HN 0.646 nan 8.190 nan 0.000 0.451 94 A N -1.187 121.514 122.820 -0.198 0.000 1.940 94 A HA -0.299 4.287 4.320 0.443 0.000 0.219 94 A C 2.417 179.886 177.584 -0.192 0.000 1.176 94 A CA 2.174 54.093 52.037 -0.196 0.000 0.631 94 A CB -1.124 17.806 19.000 -0.116 0.000 0.814 94 A HN 0.620 nan 8.150 nan 0.000 0.446 95 c N -0.925 117.591 118.600 -0.140 0.000 2.466 95 c HA 0.198 5.035 4.570 0.443 0.000 0.278 95 c C 3.169 177.161 174.090 -0.162 0.000 1.288 95 c CA 1.025 57.283 56.329 -0.119 0.000 1.722 95 c CB -1.285 41.198 42.510 -0.046 0.000 2.017 95 c HN 0.683 nan 8.230 nan 0.000 0.488 96 A N 0.217 122.925 122.820 -0.187 0.000 1.940 96 A HA -0.207 4.379 4.320 0.443 0.000 0.219 96 A C 2.175 179.643 177.584 -0.193 0.000 1.176 96 A CA 1.914 53.827 52.037 -0.206 0.000 0.631 96 A CB -0.588 18.047 19.000 -0.608 0.000 0.814 96 A HN 0.768 nan 8.150 nan 0.000 0.446 97 K N -0.858 119.329 120.400 -0.356 0.000 2.211 97 K HA -0.041 4.545 4.320 0.443 0.000 0.203 97 K C 2.290 178.834 176.600 -0.094 0.000 1.050 97 K CA 0.981 57.026 56.287 -0.402 0.000 0.945 97 K CB -0.087 31.917 32.500 -0.827 0.000 0.732 97 K HN 0.407 nan 8.250 nan 0.000 0.451 98 R N 0.166 120.596 120.500 -0.116 0.000 2.062 98 R HA -0.035 4.571 4.340 0.443 0.000 0.226 98 R C 2.271 178.536 176.300 -0.057 0.000 1.125 98 R CA 0.881 56.944 56.100 -0.061 0.000 0.966 98 R CB -0.472 29.772 30.300 -0.093 0.000 0.861 98 R HN -0.023 nan 8.270 nan 0.000 0.433 99 V N 0.896 120.695 119.914 -0.191 0.000 2.250 99 V HA -0.276 4.110 4.120 0.443 0.000 0.250 99 V C 2.343 178.363 176.094 -0.123 0.000 1.060 99 V CA 1.896 63.982 62.300 -0.357 0.000 1.030 99 V CB -0.427 31.060 31.823 -0.561 0.000 0.643 99 V HN 0.180 nan 8.190 nan 0.000 0.445 100 V N -0.432 119.503 119.914 0.035 0.000 2.568 100 V HA -0.267 4.119 4.120 0.443 0.000 0.253 100 V C 2.512 178.655 176.094 0.082 0.000 1.072 100 V CA 2.110 64.486 62.300 0.127 0.000 1.084 100 V CB -0.627 31.395 31.823 0.332 0.000 0.676 100 V HN 0.502 nan 8.190 nan 0.000 0.469 101 R N -0.457 120.095 120.500 0.087 0.000 2.276 101 R HA 0.022 4.628 4.340 0.443 0.000 0.203 101 R C 0.627 176.947 176.300 0.034 0.000 1.017 101 R CA 0.127 56.265 56.100 0.064 0.000 1.010 101 R CB -0.082 30.265 30.300 0.079 0.000 0.900 101 R HN 0.585 nan 8.270 nan 0.000 0.469 102 D N 0.760 121.177 120.400 0.029 0.000 2.382 102 D HA -0.000 4.906 4.640 0.443 0.000 0.240 102 D C -1.706 174.597 176.300 0.004 0.000 1.146 102 D CA -1.123 52.896 54.000 0.031 0.000 0.897 102 D CB 0.826 41.666 40.800 0.067 0.000 1.197 102 D HN -0.149 nan 8.370 nan 0.000 0.432 103 P HA -0.165 nan 4.420 nan 0.000 0.222 103 P C 0.885 178.176 177.300 -0.015 0.000 1.139 103 P CA 1.266 64.363 63.100 -0.006 0.000 0.790 103 P CB 0.234 31.931 31.700 -0.004 0.000 0.757 104 Q N -2.201 117.583 119.800 -0.028 0.000 2.352 104 Q HA 0.187 4.793 4.340 0.443 0.000 0.212 104 Q C 1.296 177.262 176.000 -0.056 0.000 0.888 104 Q CA 0.423 56.204 55.803 -0.037 0.000 0.934 104 Q CB 0.275 28.986 28.738 -0.045 0.000 1.093 104 Q HN 0.172 nan 8.270 nan 0.000 0.523 105 G N 1.750 110.513 108.800 -0.062 0.000 2.582 105 G HA2 -0.375 3.851 3.960 0.443 0.000 0.288 105 G HA3 -0.375 3.851 3.960 0.443 0.000 0.288 105 G C 0.457 175.290 174.900 -0.111 0.000 1.247 105 G CA 0.199 45.249 45.100 -0.083 0.000 0.972 105 G HN 0.386 nan 8.290 nan 0.000 0.557 106 I N 1.420 121.834 120.570 -0.259 0.000 3.001 106 I HA 0.065 4.501 4.170 0.443 0.000 0.268 106 I C 2.607 178.544 176.117 -0.301 0.000 1.267 106 I CA 0.881 61.943 61.300 -0.396 0.000 1.472 106 I CB -0.185 37.130 38.000 -1.141 0.000 1.089 106 I HN 0.453 nan 8.210 nan 0.000 0.468 107 R N 0.269 120.667 120.500 -0.169 0.000 2.307 107 R HA 0.038 4.644 4.340 0.443 0.000 0.199 107 R C 2.178 178.543 176.300 0.108 0.000 1.000 107 R CA 0.723 56.881 56.100 0.096 0.000 1.023 107 R CB -0.192 30.189 30.300 0.135 0.000 0.908 107 R HN 0.358 nan 8.270 nan 0.000 0.473 108 A N 1.146 123.969 122.820 0.005 0.000 1.940 108 A HA -0.125 4.461 4.320 0.443 0.000 0.219 108 A C 0.573 178.118 177.584 -0.064 0.000 1.176 108 A CA 0.650 52.608 52.037 -0.132 0.000 0.631 108 A CB -0.201 18.553 19.000 -0.410 0.000 0.814 108 A HN 0.285 nan 8.150 nan 0.000 0.446 109 W N 0.225 121.556 121.300 0.051 0.000 2.331 109 W HA 0.378 5.571 4.660 0.889 0.000 0.306 109 W C 0.784 177.409 176.519 0.177 0.000 1.162 109 W CA -0.753 56.661 57.345 0.116 0.000 1.232 109 W CB 1.022 30.560 29.460 0.129 0.000 1.235 109 W HN 0.023 nan 8.180 nan 0.000 0.479 110 V N 3.817 123.922 119.914 0.318 0.000 2.295 110 V HA -0.331 4.055 4.120 0.443 0.000 0.246 110 V C 2.378 178.599 176.094 0.211 0.000 1.049 110 V CA 2.546 64.977 62.300 0.217 0.000 1.024 110 V CB -1.237 30.662 31.823 0.127 0.000 0.648 110 V HN 0.747 nan 8.190 nan 0.000 0.447 111 A N -0.773 122.191 122.820 0.241 0.000 1.948 111 A HA -0.315 4.271 4.320 0.443 0.000 0.220 111 A C 1.961 179.651 177.584 0.177 0.000 1.177 111 A CA 2.246 54.390 52.037 0.179 0.000 0.636 111 A CB -0.962 18.185 19.000 0.245 0.000 0.815 111 A HN 0.781 nan 8.150 nan 0.000 0.449 112 W N 0.434 121.801 121.300 0.112 0.000 2.381 112 W HA -0.116 4.815 4.660 0.453 0.000 0.301 112 W C 2.327 178.866 176.519 0.033 0.000 1.205 112 W CA 1.730 59.115 57.345 0.066 0.000 1.285 112 W CB -0.112 29.384 29.460 0.060 0.000 1.133 112 W HN 0.237 nan 8.180 nan 0.000 0.521 113 R N -0.112 120.502 120.500 0.189 0.000 2.092 113 R HA -0.121 4.485 4.340 0.443 0.000 0.231 113 R C 1.814 178.010 176.300 -0.173 0.000 1.119 113 R CA 1.910 57.996 56.100 -0.023 0.000 0.970 113 R CB -0.644 29.747 30.300 0.151 0.000 0.864 113 R HN 0.397 nan 8.270 nan 0.000 0.440 114 N N -0.477 118.147 118.700 -0.126 0.000 2.336 114 N HA -0.004 5.002 4.740 0.443 0.000 0.177 114 N C 1.442 176.796 175.510 -0.260 0.000 1.018 114 N CA 0.334 53.284 53.050 -0.166 0.000 0.878 114 N CB 0.296 38.707 38.487 -0.127 0.000 0.997 114 N HN -0.007 nan 8.380 nan 0.000 0.433 115 R N -0.384 119.923 120.500 -0.321 0.000 2.282 115 R HA 0.280 4.886 4.340 0.443 0.000 0.195 115 R C 1.034 177.148 176.300 -0.311 0.000 0.909 115 R CA 0.354 56.182 56.100 -0.452 0.000 1.039 115 R CB -0.123 29.648 30.300 -0.882 0.000 1.015 115 R HN 0.323 nan 8.270 nan 0.000 0.513 116 c N -0.216 118.146 118.600 -0.397 0.000 2.426 116 c HA 0.184 5.020 4.570 0.443 0.000 0.436 116 c C 1.274 174.992 174.090 -0.619 0.000 1.380 116 c CA -0.482 55.584 56.329 -0.438 0.000 2.446 116 c CB -0.103 42.077 42.510 -0.551 0.000 2.794 116 c HN 0.379 nan 8.230 nan 0.000 0.559 117 Q N 2.013 121.190 119.800 -1.038 0.000 2.308 117 Q HA -0.039 4.567 4.340 0.443 0.000 0.313 117 Q C 0.252 176.022 176.000 -0.384 0.000 1.075 117 Q CA 1.104 56.376 55.803 -0.886 0.000 0.995 117 Q CB -0.231 27.974 28.738 -0.889 0.000 1.107 117 Q HN 0.647 nan 8.270 nan 0.000 0.380 118 N N 1.099 119.661 118.700 -0.229 0.000 2.765 118 N HA -0.245 4.761 4.740 0.443 0.000 0.248 118 N C -0.940 174.514 175.510 -0.093 0.000 1.063 118 N CA 0.834 53.815 53.050 -0.115 0.000 0.862 118 N CB -0.312 38.118 38.487 -0.096 0.000 1.145 118 N HN 0.529 nan 8.380 nan 0.000 0.581 119 R N 1.070 121.504 120.500 -0.110 0.000 2.691 119 R HA 0.270 4.876 4.340 0.443 0.000 0.259 119 R C -0.310 175.989 176.300 -0.003 0.000 1.048 119 R CA -0.698 55.368 56.100 -0.057 0.000 1.086 119 R CB 0.280 30.545 30.300 -0.059 0.000 1.166 119 R HN 0.083 nan 8.270 nan 0.000 0.526 120 D N 0.779 121.185 120.400 0.011 0.000 2.342 120 D HA 0.031 4.937 4.640 0.443 0.000 0.260 120 D C 1.182 177.521 176.300 0.065 0.000 1.278 120 D CA -0.150 53.861 54.000 0.018 0.000 0.910 120 D CB 0.725 41.518 40.800 -0.011 0.000 1.079 120 D HN 0.352 nan 8.370 nan 0.000 0.496 121 V N 1.778 121.761 119.914 0.115 0.000 3.174 121 V HA 0.101 4.487 4.120 0.443 0.000 0.254 121 V C 2.204 178.406 176.094 0.179 0.000 1.120 121 V CA 0.288 62.748 62.300 0.266 0.000 1.114 121 V CB -0.520 31.483 31.823 0.300 0.000 0.756 121 V HN 0.393 nan 8.190 nan 0.000 0.467 122 R N 1.950 122.492 120.500 0.070 0.000 2.165 122 R HA -0.312 4.294 4.340 0.443 0.000 0.254 122 R C 2.535 178.821 176.300 -0.024 0.000 1.153 122 R CA 2.860 58.981 56.100 0.035 0.000 0.971 122 R CB -0.715 29.590 30.300 0.008 0.000 0.878 122 R HN 0.901 nan 8.270 nan 0.000 0.449 123 Q N -0.595 119.113 119.800 -0.153 0.000 2.173 123 Q HA -0.259 4.347 4.340 0.443 0.000 0.208 123 Q C 1.386 177.240 176.000 -0.244 0.000 0.989 123 Q CA 1.987 57.635 55.803 -0.257 0.000 0.872 123 Q CB -0.611 27.869 28.738 -0.430 0.000 0.909 123 Q HN 0.465 nan 8.270 nan 0.000 0.420 124 Y N 1.137 121.482 120.300 0.076 0.000 2.352 124 Y HA -0.084 4.748 4.550 0.470 0.000 0.292 124 Y C 2.330 178.262 175.900 0.053 0.000 1.136 124 Y CA 1.174 59.324 58.100 0.083 0.000 1.227 124 Y CB 0.023 38.551 38.460 0.114 0.000 0.991 124 Y HN 0.251 nan 8.280 nan 0.000 0.545 125 V N -3.980 116.019 119.914 0.142 0.000 3.605 125 V HA 0.178 4.564 4.120 0.443 0.000 0.284 125 V C 0.474 176.596 176.094 0.048 0.000 1.386 125 V CA -0.319 62.036 62.300 0.092 0.000 1.053 125 V CB -0.196 31.687 31.823 0.100 0.000 0.857 125 V HN -0.056 nan 8.190 nan 0.000 0.436 126 Q N 2.266 122.083 119.800 0.028 0.000 2.263 126 Q HA 0.333 4.939 4.340 0.443 0.000 0.289 126 Q C 1.372 177.380 176.000 0.013 0.000 1.061 126 Q CA 1.457 57.268 55.803 0.012 0.000 0.927 126 Q CB 0.164 28.898 28.738 -0.006 0.000 1.154 126 Q HN 1.065 nan 8.270 nan 0.000 0.378 127 G N 2.157 110.965 108.800 0.013 0.000 2.176 127 G HA2 -0.291 3.935 3.960 0.443 0.000 0.252 127 G HA3 -0.291 3.935 3.960 0.443 0.000 0.252 127 G C 0.571 175.479 174.900 0.012 0.000 1.024 127 G CA 0.146 45.253 45.100 0.011 0.000 0.755 127 G HN 0.676 nan 8.290 nan 0.000 0.507 128 c N -0.129 118.480 118.600 0.016 0.000 2.906 128 c HA 0.578 5.414 4.570 0.443 0.000 0.274 128 c C 2.251 176.348 174.090 0.012 0.000 1.257 128 c CA 0.329 56.666 56.329 0.013 0.000 1.695 128 c CB -0.616 41.902 42.510 0.013 0.000 1.958 128 c HN 2.064 nan 8.230 nan 0.000 0.619 129 G N 1.800 110.609 108.800 0.014 0.000 2.221 129 G HA2 -0.179 4.047 3.960 0.443 0.000 0.265 129 G HA3 -0.179 4.047 3.960 0.443 0.000 0.265 129 G C 0.083 174.992 174.900 0.015 0.000 1.041 129 G CA 0.718 45.826 45.100 0.013 0.000 0.807 129 G HN 0.898 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.386 4.120 0.443 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.839 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556