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 134l_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNEcQNRD 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 0.000 176.627 176.600 0.044 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.155 0.000 1.064 2 V N 2.452 122.382 119.914 0.026 0.000 2.357 2 V HA 0.429 4.551 4.120 0.004 0.000 0.284 2 V C -0.785 175.375 176.094 0.110 0.000 1.018 2 V CA -0.587 61.784 62.300 0.117 0.000 0.841 2 V CB 0.399 32.268 31.823 0.076 0.000 0.991 2 V HN 0.571 nan 8.190 nan 0.000 0.437 3 F N 2.573 122.540 119.950 0.027 0.000 2.418 3 F HA 0.349 4.877 4.527 0.003 0.000 0.341 3 F C 1.148 176.933 175.800 -0.025 0.000 1.120 3 F CA -0.264 57.719 58.000 -0.028 0.000 1.232 3 F CB 0.590 39.532 39.000 -0.096 0.000 1.175 3 F HN 0.412 nan 8.300 nan 0.000 0.569 4 E N 1.762 122.029 120.200 0.112 0.000 2.390 4 E HA 0.054 4.406 4.350 0.004 0.000 0.261 4 E C 1.246 177.811 176.600 -0.058 0.000 1.076 4 E CA -0.180 56.248 56.400 0.046 0.000 0.905 4 E CB 0.626 30.336 29.700 0.016 0.000 0.984 4 E HN 0.581 nan 8.360 nan 0.000 0.427 5 R N 1.752 122.180 120.500 -0.120 0.000 2.070 5 R HA -0.149 4.193 4.340 0.004 0.000 0.233 5 R C 1.789 177.975 176.300 -0.189 0.000 1.137 5 R CA 1.950 57.865 56.100 -0.308 0.000 0.945 5 R CB -0.340 29.923 30.300 -0.063 0.000 0.845 5 R HN 0.547 nan 8.270 nan 0.000 0.430 6 c N 0.685 119.243 118.600 -0.069 0.000 2.446 6 c HA 0.013 4.585 4.570 0.004 0.000 0.279 6 c C 2.501 176.578 174.090 -0.021 0.000 1.366 6 c CA 0.476 56.784 56.329 -0.036 0.000 1.763 6 c CB -0.648 41.856 42.510 -0.009 0.000 1.929 6 c HN 0.643 nan 8.230 nan 0.000 0.509 7 E N 0.791 120.992 120.200 0.002 0.000 2.051 7 E HA -0.242 4.111 4.350 0.004 0.000 0.192 7 E C 2.065 178.739 176.600 0.122 0.000 0.991 7 E CA 1.181 57.622 56.400 0.069 0.000 0.799 7 E CB -0.200 29.553 29.700 0.088 0.000 0.748 7 E HN 0.502 nan 8.360 nan 0.000 0.449 8 L N 0.928 122.186 121.223 0.057 0.000 2.046 8 L HA -0.086 4.256 4.340 0.004 0.000 0.208 8 L C 2.300 179.066 176.870 -0.174 0.000 1.077 8 L CA 2.113 56.829 54.840 -0.207 0.000 0.747 8 L CB -0.671 41.064 42.059 -0.540 0.000 0.896 8 L HN 0.192 nan 8.230 nan 0.000 0.432 9 A N -0.473 122.273 122.820 -0.122 0.000 1.908 9 A HA -0.243 4.079 4.320 0.004 0.000 0.218 9 A C 2.470 180.038 177.584 -0.026 0.000 1.181 9 A CA 1.915 53.920 52.037 -0.053 0.000 0.627 9 A CB -0.582 18.406 19.000 -0.020 0.000 0.818 9 A HN 0.488 nan 8.150 nan 0.000 0.445 10 R N -1.166 119.326 120.500 -0.014 0.000 2.092 10 R HA -0.082 4.260 4.340 0.004 0.000 0.231 10 R C 2.252 178.550 176.300 -0.003 0.000 1.119 10 R CA 1.769 57.869 56.100 -0.000 0.000 0.970 10 R CB -0.550 29.756 30.300 0.011 0.000 0.864 10 R HN 0.567 nan 8.270 nan 0.000 0.440 11 T N 1.430 115.983 114.554 -0.001 0.000 2.777 11 T HA -0.050 4.302 4.350 0.004 0.000 0.266 11 T C 1.837 176.503 174.700 -0.056 0.000 1.040 11 T CA 0.899 62.998 62.100 -0.002 0.000 1.141 11 T CB -0.067 68.834 68.868 0.054 0.000 0.868 11 T HN 0.134 nan 8.240 nan 0.000 0.444 12 L N 1.099 122.266 121.223 -0.093 0.000 2.141 12 L HA -0.048 4.294 4.340 0.004 0.000 0.209 12 L C 2.794 179.609 176.870 -0.091 0.000 1.094 12 L CA 1.085 55.853 54.840 -0.119 0.000 0.763 12 L CB -0.529 41.463 42.059 -0.112 0.000 0.908 12 L HN 0.217 nan 8.230 nan 0.000 0.437 13 K N 1.012 121.387 120.400 -0.041 0.000 2.025 13 K HA -0.207 4.115 4.320 0.004 0.000 0.207 13 K C 2.214 178.800 176.600 -0.023 0.000 1.049 13 K CA 1.355 57.633 56.287 -0.016 0.000 0.933 13 K CB -0.157 32.346 32.500 0.005 0.000 0.714 13 K HN 0.165 nan 8.250 nan 0.000 0.438 14 R N 0.503 120.990 120.500 -0.022 0.000 2.091 14 R HA -0.018 4.325 4.340 0.004 0.000 0.238 14 R C 2.238 178.517 176.300 -0.034 0.000 1.136 14 R CA 1.309 57.398 56.100 -0.019 0.000 0.959 14 R CB -0.193 30.100 30.300 -0.011 0.000 0.856 14 R HN 0.257 nan 8.270 nan 0.000 0.437 15 L N -0.323 120.864 121.223 -0.060 0.000 2.627 15 L HA 0.119 4.461 4.340 0.004 0.000 0.233 15 L C 0.955 177.752 176.870 -0.122 0.000 1.144 15 L CA 0.516 55.303 54.840 -0.089 0.000 0.892 15 L CB 0.235 42.228 42.059 -0.109 0.000 1.039 15 L HN 0.540 nan 8.230 nan 0.000 0.442 16 G N -0.757 107.988 108.800 -0.090 0.000 2.137 16 G HA2 -0.280 3.683 3.960 0.004 0.000 0.237 16 G HA3 -0.280 3.683 3.960 0.004 0.000 0.237 16 G C 0.793 175.633 174.900 -0.099 0.000 1.002 16 G CA 0.188 45.248 45.100 -0.066 0.000 0.702 16 G HN 0.129 nan 8.290 nan 0.000 0.515 17 M N 0.220 119.715 119.600 -0.176 0.000 2.419 17 M HA 0.122 4.604 4.480 0.004 0.000 0.264 17 M C 0.890 177.247 176.300 0.093 0.000 1.082 17 M CA 0.402 55.548 55.300 -0.257 0.000 1.119 17 M CB -0.570 31.646 32.600 -0.640 0.000 1.398 17 M HN 0.253 nan 8.290 nan 0.000 0.453 18 D N 1.096 121.559 120.400 0.105 0.000 2.342 18 D HA 0.327 4.970 4.640 0.004 0.000 0.260 18 D C 1.007 177.408 176.300 0.169 0.000 1.278 18 D CA 0.957 55.057 54.000 0.168 0.000 0.910 18 D CB 0.074 40.936 40.800 0.104 0.000 1.079 18 D HN 0.564 nan 8.370 nan 0.000 0.496 19 G N 3.668 112.591 108.800 0.206 0.000 2.132 19 G HA2 -0.309 3.653 3.960 0.004 0.000 0.228 19 G HA3 -0.309 3.653 3.960 0.004 0.000 0.228 19 G C 0.054 175.056 174.900 0.169 0.000 1.000 19 G CA 0.019 45.204 45.100 0.142 0.000 0.693 19 G HN 0.567 nan 8.290 nan 0.000 0.515 20 Y N 2.186 122.573 120.300 0.145 0.000 2.480 20 Y HA 0.452 5.005 4.550 0.004 0.000 0.341 20 Y C 1.391 177.356 175.900 0.108 0.000 1.031 20 Y CA -0.337 57.833 58.100 0.117 0.000 1.295 20 Y CB 0.425 38.965 38.460 0.132 0.000 1.162 20 Y HN 0.333 nan 8.280 nan 0.000 0.523 21 R N 4.147 124.443 120.500 -0.340 0.000 3.516 21 R HA -0.210 4.132 4.340 0.004 0.000 0.271 21 R C 0.993 177.225 176.300 -0.113 0.000 1.098 21 R CA 0.946 56.884 56.100 -0.270 0.000 0.732 21 R CB -2.345 27.758 30.300 -0.328 0.000 1.152 21 R HN 1.451 nan 8.270 nan 0.000 0.455 22 G N -0.741 108.025 108.800 -0.057 0.000 2.159 22 G HA2 -0.329 3.633 3.960 0.004 0.000 0.256 22 G HA3 -0.329 3.633 3.960 0.004 0.000 0.256 22 G C 0.251 175.126 174.900 -0.041 0.000 0.977 22 G CA 0.267 45.344 45.100 -0.038 0.000 0.652 22 G HN 0.415 nan 8.290 nan 0.000 0.531 23 I N 2.749 123.303 120.570 -0.027 0.000 2.301 23 I HA 0.363 4.535 4.170 0.004 0.000 0.292 23 I C 1.245 177.351 176.117 -0.018 0.000 1.046 23 I CA -0.165 61.050 61.300 -0.142 0.000 1.282 23 I CB 1.288 39.069 38.000 -0.366 0.000 1.409 23 I HN 0.332 nan 8.210 nan 0.000 0.484 24 S N 5.447 121.130 115.700 -0.030 0.000 2.576 24 S HA 0.072 4.545 4.470 0.004 0.000 0.272 24 S C 0.995 175.675 174.600 0.133 0.000 1.352 24 S CA -0.662 57.576 58.200 0.063 0.000 1.021 24 S CB 1.129 64.361 63.200 0.053 0.000 0.887 24 S HN 0.609 nan 8.310 nan 0.000 0.542 25 L N 2.077 123.425 121.223 0.209 0.000 2.079 25 L HA -0.004 4.338 4.340 0.004 0.000 0.210 25 L C 2.639 179.642 176.870 0.221 0.000 1.081 25 L CA 2.256 57.260 54.840 0.274 0.000 0.752 25 L CB -1.346 40.818 42.059 0.174 0.000 0.896 25 L HN 0.967 nan 8.230 nan 0.000 0.433 26 A N -0.866 122.052 122.820 0.163 0.000 2.019 26 A HA -0.216 4.106 4.320 0.004 0.000 0.219 26 A C 2.125 179.794 177.584 0.142 0.000 1.164 26 A CA 1.857 54.003 52.037 0.181 0.000 0.644 26 A CB -0.678 18.435 19.000 0.187 0.000 0.805 26 A HN 0.608 nan 8.150 nan 0.000 0.449 27 N N -1.281 117.462 118.700 0.072 0.000 2.216 27 N HA -0.136 4.606 4.740 0.004 0.000 0.183 27 N C 1.597 177.076 175.510 -0.051 0.000 1.017 27 N CA 1.171 54.237 53.050 0.026 0.000 0.861 27 N CB -0.302 38.123 38.487 -0.104 0.000 0.986 27 N HN 0.775 nan 8.380 nan 0.000 0.428 28 W N 1.082 122.375 121.300 -0.012 0.000 2.388 28 W HA 0.021 4.683 4.660 0.003 0.000 0.294 28 W C 2.370 178.918 176.519 0.047 0.000 1.212 28 W CA 0.161 57.473 57.345 -0.055 0.000 1.271 28 W CB -0.033 29.384 29.460 -0.072 0.000 1.126 28 W HN 0.009 nan 8.180 nan 0.000 0.535 29 M N -0.951 118.797 119.600 0.247 0.000 2.156 29 M HA -0.164 4.318 4.480 0.004 0.000 0.264 29 M C 2.241 178.538 176.300 -0.005 0.000 1.067 29 M CA 1.138 56.545 55.300 0.178 0.000 1.131 29 M CB -1.876 30.835 32.600 0.184 0.000 1.368 29 M HN 0.180 nan 8.290 nan 0.000 0.416 30 c N 0.777 119.195 118.600 -0.304 0.000 2.429 30 c HA -0.162 4.410 4.570 0.004 0.000 0.277 30 c C 2.805 176.855 174.090 -0.067 0.000 1.262 30 c CA 0.895 56.840 56.329 -0.640 0.000 1.733 30 c CB -1.270 40.956 42.510 -0.474 0.000 2.010 30 c HN 0.525 nan 8.230 nan 0.000 0.483 31 L N 2.228 123.499 121.223 0.079 0.000 1.989 31 L HA 0.024 4.366 4.340 0.004 0.000 0.211 31 L C 2.684 179.628 176.870 0.123 0.000 1.071 31 L CA 2.809 57.721 54.840 0.121 0.000 0.749 31 L CB -1.032 41.022 42.059 -0.009 0.000 0.890 31 L HN 0.349 nan 8.230 nan 0.000 0.431 32 A N -0.718 122.212 122.820 0.183 0.000 1.972 32 A HA -0.220 4.102 4.320 0.004 0.000 0.219 32 A C 2.412 179.932 177.584 -0.106 0.000 1.169 32 A CA 1.816 53.898 52.037 0.075 0.000 0.635 32 A CB -0.675 18.374 19.000 0.082 0.000 0.810 32 A HN 0.464 nan 8.150 nan 0.000 0.446 33 K N -0.824 119.429 120.400 -0.244 0.000 2.002 33 K HA -0.182 4.141 4.320 0.004 0.000 0.209 33 K C 1.748 178.047 176.600 -0.502 0.000 1.048 33 K CA 1.751 57.623 56.287 -0.692 0.000 0.930 33 K CB -0.391 31.742 32.500 -0.612 0.000 0.714 33 K HN 0.687 nan 8.250 nan 0.000 0.438 34 W N 1.449 122.653 121.300 -0.161 0.000 2.576 34 W HA 0.006 4.667 4.660 0.003 0.000 0.270 34 W C 2.250 178.739 176.519 -0.050 0.000 1.255 34 W CA -0.062 57.230 57.345 -0.089 0.000 1.314 34 W CB 0.244 29.663 29.460 -0.068 0.000 1.101 34 W HN 0.127 nan 8.180 nan 0.000 0.595 35 E N -0.308 119.980 120.200 0.147 0.000 2.051 35 E HA -0.112 4.240 4.350 0.004 0.000 0.189 35 E C 1.953 178.585 176.600 0.053 0.000 0.979 35 E CA 1.844 58.317 56.400 0.121 0.000 0.803 35 E CB -0.496 29.279 29.700 0.125 0.000 0.761 35 E HN 0.308 nan 8.360 nan 0.000 0.451 36 S N -2.352 113.330 115.700 -0.030 0.000 2.817 36 S HA 0.313 4.785 4.470 0.004 0.000 0.262 36 S C 1.259 175.788 174.600 -0.117 0.000 1.051 36 S CA 0.449 58.621 58.200 -0.046 0.000 1.185 36 S CB 0.906 64.090 63.200 -0.027 0.000 1.152 36 S HN 0.243 nan 8.310 nan 0.000 0.653 37 G N 1.530 110.168 108.800 -0.272 0.000 2.273 37 G HA2 -0.302 3.660 3.960 0.004 0.000 0.280 37 G HA3 -0.302 3.660 3.960 0.004 0.000 0.280 37 G C 0.198 174.927 174.900 -0.285 0.000 1.047 37 G CA 0.096 44.950 45.100 -0.409 0.000 0.869 37 G HN 0.964 nan 8.290 nan 0.000 0.502 38 Y N -3.149 117.108 120.300 -0.071 0.000 3.689 38 Y HA -0.190 4.363 4.550 0.005 0.000 0.221 38 Y C 0.742 176.653 175.900 0.018 0.000 1.247 38 Y CA 0.490 58.550 58.100 -0.067 0.000 1.671 38 Y CB -2.225 36.230 38.460 -0.008 0.000 1.521 38 Y HN 0.743 nan 8.280 nan 0.000 0.632 39 N N 0.437 119.189 118.700 0.087 0.000 2.417 39 N HA 0.339 5.081 4.740 0.004 0.000 0.274 39 N C 0.925 176.479 175.510 0.072 0.000 0.987 39 N CA 0.168 53.276 53.050 0.096 0.000 0.912 39 N CB 1.290 39.808 38.487 0.051 0.000 1.177 39 N HN 0.193 nan 8.380 nan 0.000 0.490 40 T N 0.873 115.494 114.554 0.111 0.000 2.995 40 T HA 0.018 4.371 4.350 0.004 0.000 0.269 40 T C 1.116 175.868 174.700 0.087 0.000 1.091 40 T CA 0.820 62.975 62.100 0.091 0.000 1.128 40 T CB 0.035 68.983 68.868 0.134 0.000 0.891 40 T HN 0.322 nan 8.240 nan 0.000 0.492 41 R N 1.472 122.020 120.500 0.079 0.000 2.334 41 R HA 0.510 4.852 4.340 0.004 0.000 0.220 41 R C 0.913 177.259 176.300 0.076 0.000 0.917 41 R CA 0.107 56.256 56.100 0.081 0.000 1.073 41 R CB -0.676 29.661 30.300 0.061 0.000 1.056 41 R HN 0.561 nan 8.270 nan 0.000 0.506 42 A N 1.148 124.008 122.820 0.066 0.000 2.498 42 A HA 0.305 4.628 4.320 0.004 0.000 0.239 42 A C -0.121 177.493 177.584 0.050 0.000 1.068 42 A CA 0.662 52.729 52.037 0.050 0.000 0.766 42 A CB 0.381 19.406 19.000 0.041 0.000 1.003 42 A HN 0.098 nan 8.150 nan 0.000 0.497 43 T N 2.120 116.681 114.554 0.012 0.000 3.071 43 T HA 0.456 4.808 4.350 0.004 0.000 0.311 43 T C -0.972 173.703 174.700 -0.042 0.000 1.042 43 T CA -0.503 61.557 62.100 -0.067 0.000 1.028 43 T CB 0.982 69.806 68.868 -0.073 0.000 1.068 43 T HN 0.780 nan 8.240 nan 0.000 0.451 44 N N 1.947 120.615 118.700 -0.053 0.000 2.399 44 N HA 0.435 5.177 4.740 0.004 0.000 0.284 44 N C -1.670 173.851 175.510 0.019 0.000 1.025 44 N CA -0.620 52.435 53.050 0.009 0.000 0.885 44 N CB 0.941 39.444 38.487 0.026 0.000 1.339 44 N HN 0.571 nan 8.380 nan 0.000 0.487 45 Y N 3.038 123.301 120.300 -0.061 0.000 2.310 45 Y HA 0.479 5.031 4.550 0.002 0.000 0.326 45 Y C -0.612 175.275 175.900 -0.021 0.000 1.151 45 Y CA -0.527 57.540 58.100 -0.054 0.000 1.195 45 Y CB 0.904 39.337 38.460 -0.045 0.000 1.210 45 Y HN 0.495 nan 8.280 nan 0.000 0.483 46 N N 5.583 123.740 118.700 -0.906 0.000 2.626 46 N HA 0.259 5.001 4.740 0.004 0.000 0.242 46 N C 0.364 175.416 175.510 -0.763 0.000 1.005 46 N CA 0.239 52.936 53.050 -0.590 0.000 0.905 46 N CB 1.768 40.073 38.487 -0.303 0.000 1.128 46 N HN 0.897 nan 8.380 nan 0.000 0.512 47 A N 2.265 124.790 122.820 -0.491 0.000 1.997 47 A HA -0.180 4.142 4.320 0.004 0.000 0.221 47 A C 2.044 179.568 177.584 -0.099 0.000 1.172 47 A CA 2.282 54.223 52.037 -0.161 0.000 0.645 47 A CB -0.776 18.240 19.000 0.027 0.000 0.813 47 A HN 0.643 nan 8.150 nan 0.000 0.454 48 G N 0.649 109.382 108.800 -0.112 0.000 2.552 48 G HA2 -0.273 3.689 3.960 0.004 0.000 0.216 48 G HA3 -0.273 3.689 3.960 0.004 0.000 0.216 48 G C 1.027 175.888 174.900 -0.064 0.000 1.240 48 G CA 1.365 46.426 45.100 -0.065 0.000 0.796 48 G HN 0.705 nan 8.290 nan 0.000 0.568 49 D N -0.896 119.445 120.400 -0.098 0.000 2.369 49 D HA 0.052 4.695 4.640 0.004 0.000 0.211 49 D C 0.865 177.113 176.300 -0.087 0.000 1.077 49 D CA -0.413 53.538 54.000 -0.082 0.000 0.842 49 D CB -0.239 40.509 40.800 -0.088 0.000 0.947 49 D HN 0.370 nan 8.370 nan 0.000 0.509 50 R N 0.013 120.432 120.500 -0.135 0.000 3.336 50 R HA -0.130 4.212 4.340 0.004 0.000 0.260 50 R C -0.441 175.853 176.300 -0.010 0.000 1.032 50 R CA 0.877 56.954 56.100 -0.039 0.000 0.693 50 R CB -2.754 27.619 30.300 0.121 0.000 1.134 50 R HN 0.520 nan 8.270 nan 0.000 0.433 51 S N -1.514 114.084 115.700 -0.171 0.000 2.648 51 S HA 0.757 5.230 4.470 0.004 0.000 0.305 51 S C 0.036 174.590 174.600 -0.077 0.000 1.094 51 S CA -0.685 57.478 58.200 -0.061 0.000 0.983 51 S CB 2.906 66.051 63.200 -0.091 0.000 1.101 51 S HN 0.107 nan 8.310 nan 0.000 0.514 52 T N 1.517 116.093 114.554 0.037 0.000 2.893 52 T HA 0.543 4.895 4.350 0.004 0.000 0.291 52 T C -1.653 172.995 174.700 -0.086 0.000 1.028 52 T CA -0.704 61.361 62.100 -0.058 0.000 0.995 52 T CB 1.356 70.145 68.868 -0.131 0.000 1.051 52 T HN 0.637 nan 8.240 nan 0.000 0.470 53 D N 1.470 121.792 120.400 -0.131 0.000 2.217 53 D HA 0.403 5.045 4.640 0.004 0.000 0.243 53 D C -1.016 175.232 176.300 -0.086 0.000 1.054 53 D CA -0.088 53.927 54.000 0.026 0.000 0.838 53 D CB 1.342 42.201 40.800 0.098 0.000 1.162 53 D HN 0.429 nan 8.370 nan 0.000 0.472 54 Y N 0.326 120.726 120.300 0.166 0.000 2.376 54 Y HA 0.504 5.058 4.550 0.005 0.000 0.340 54 Y C 1.091 177.072 175.900 0.134 0.000 0.965 54 Y CA -0.304 57.878 58.100 0.137 0.000 1.078 54 Y CB 2.203 40.739 38.460 0.127 0.000 1.193 54 Y HN 0.657 nan 8.280 nan 0.000 0.452 55 G N 1.938 110.885 108.800 0.246 0.000 2.681 55 G HA2 -0.288 3.674 3.960 0.004 0.000 0.220 55 G HA3 -0.288 3.674 3.960 0.004 0.000 0.220 55 G C 0.505 175.444 174.900 0.065 0.000 1.353 55 G CA -0.087 45.103 45.100 0.151 0.000 0.872 55 G HN 0.851 nan 8.290 nan 0.000 0.557 56 I N -0.927 119.601 120.570 -0.070 0.000 2.394 56 I HA 0.082 4.255 4.170 0.004 0.000 0.251 56 I C 1.915 177.850 176.117 -0.302 0.000 1.136 56 I CA 1.559 62.708 61.300 -0.251 0.000 1.425 56 I CB -0.127 37.596 38.000 -0.461 0.000 1.079 56 I HN 0.365 nan 8.210 nan 0.000 0.425 57 F N 0.980 120.964 119.950 0.058 0.000 2.664 57 F HA 0.228 4.758 4.527 0.005 0.000 0.303 57 F C 0.656 176.580 175.800 0.207 0.000 1.092 57 F CA -0.488 57.529 58.000 0.029 0.000 1.305 57 F CB -0.310 38.694 39.000 0.006 0.000 1.054 57 F HN -0.000 nan 8.300 nan 0.000 0.565 58 Q N 1.120 121.121 119.800 0.336 0.000 2.447 58 Q HA -0.214 4.128 4.340 0.004 0.000 0.348 58 Q C -0.244 176.042 176.000 0.476 0.000 1.421 58 Q CA 0.636 56.648 55.803 0.348 0.000 0.978 58 Q CB -1.685 27.227 28.738 0.290 0.000 1.191 58 Q HN 0.466 nan 8.270 nan 0.000 0.371 59 I N 1.204 122.052 120.570 0.464 0.000 2.395 59 I HA 0.107 4.279 4.170 0.004 0.000 0.289 59 I C 1.229 177.599 176.117 0.421 0.000 1.023 59 I CA -0.183 61.374 61.300 0.428 0.000 1.350 59 I CB 0.770 38.992 38.000 0.369 0.000 1.409 59 I HN 0.198 nan 8.210 nan 0.000 0.507 60 N N 3.686 122.649 118.700 0.439 0.000 2.520 60 N HA -0.003 4.740 4.740 0.004 0.000 0.273 60 N C 1.035 176.738 175.510 0.322 0.000 1.155 60 N CA -0.026 53.246 53.050 0.369 0.000 0.967 60 N CB 1.310 39.997 38.487 0.334 0.000 1.092 60 N HN 0.703 nan 8.380 nan 0.000 0.457 61 S N 3.285 119.135 115.700 0.250 0.000 2.507 61 S HA -0.097 4.375 4.470 0.004 0.000 0.235 61 S C 1.703 176.287 174.600 -0.027 0.000 0.988 61 S CA 0.472 58.776 58.200 0.173 0.000 0.944 61 S CB 0.063 63.422 63.200 0.265 0.000 0.762 61 S HN 0.696 nan 8.310 nan 0.000 0.526 62 R N -0.142 120.242 120.500 -0.193 0.000 2.066 62 R HA 0.063 4.405 4.340 0.004 0.000 0.224 62 R C 1.381 177.313 176.300 -0.614 0.000 1.122 62 R CA 1.240 57.053 56.100 -0.478 0.000 0.974 62 R CB -0.185 29.628 30.300 -0.811 0.000 0.871 62 R HN 0.539 nan 8.270 nan 0.000 0.435 63 Y N -2.510 117.585 120.300 -0.341 0.000 2.503 63 Y HA 0.124 4.676 4.550 0.003 0.000 0.277 63 Y C 1.162 176.564 175.900 -0.831 0.000 1.102 63 Y CA 0.072 57.725 58.100 -0.745 0.000 1.261 63 Y CB 0.118 37.830 38.460 -1.247 0.000 1.096 63 Y HN 0.100 nan 8.280 nan 0.000 0.546 64 W N -1.309 120.042 121.300 0.085 0.000 3.298 64 W HA 0.254 4.916 4.660 0.003 0.000 0.239 64 W C 0.483 177.003 176.519 0.001 0.000 1.082 64 W CA -0.023 57.343 57.345 0.036 0.000 1.711 64 W CB -0.170 29.322 29.460 0.053 0.000 0.944 64 W HN -0.113 nan 8.180 nan 0.000 0.712 65 c N 0.373 119.097 118.600 0.206 0.000 2.595 65 c HA 0.663 5.236 4.570 0.004 0.000 0.338 65 c C -0.228 173.875 174.090 0.022 0.000 1.219 65 c CA -1.095 55.287 56.329 0.088 0.000 1.811 65 c CB 0.953 43.498 42.510 0.059 0.000 2.313 65 c HN 0.218 nan 8.230 nan 0.000 0.499 66 N N 1.232 119.923 118.700 -0.016 0.000 2.437 66 N HA 0.321 5.063 4.740 0.004 0.000 0.259 66 N C 0.081 175.568 175.510 -0.038 0.000 0.983 66 N CA -0.178 52.859 53.050 -0.021 0.000 0.937 66 N CB 0.931 39.408 38.487 -0.015 0.000 1.122 66 N HN 0.860 nan 8.380 nan 0.000 0.499 67 D N 2.081 122.478 120.400 -0.005 0.000 2.398 67 D HA 0.196 4.838 4.640 0.004 0.000 0.210 67 D C 1.209 177.527 176.300 0.030 0.000 1.094 67 D CA 0.336 54.339 54.000 0.006 0.000 0.839 67 D CB -0.233 40.634 40.800 0.111 0.000 0.963 67 D HN 0.650 nan 8.370 nan 0.000 0.506 68 G N 1.848 110.660 108.800 0.020 0.000 2.267 68 G HA2 -0.404 3.558 3.960 0.004 0.000 0.257 68 G HA3 -0.404 3.558 3.960 0.004 0.000 0.257 68 G C 0.912 175.827 174.900 0.026 0.000 0.998 68 G CA 0.659 45.770 45.100 0.018 0.000 0.620 68 G HN 0.606 nan 8.290 nan 0.000 0.529 69 K N 0.054 120.482 120.400 0.046 0.000 2.414 69 K HA 0.409 4.732 4.320 0.004 0.000 0.204 69 K C -0.080 176.554 176.600 0.057 0.000 1.026 69 K CA 0.212 56.528 56.287 0.048 0.000 1.108 69 K CB 0.576 33.109 32.500 0.056 0.000 0.855 69 K HN 0.191 nan 8.250 nan 0.000 0.517 70 T N 4.519 119.099 114.554 0.043 0.000 2.767 70 T HA 0.292 4.644 4.350 0.004 0.000 0.284 70 T C -2.403 172.288 174.700 -0.016 0.000 0.973 70 T CA -1.471 60.644 62.100 0.024 0.000 0.996 70 T CB 1.538 70.411 68.868 0.008 0.000 0.927 70 T HN 0.174 nan 8.240 nan 0.000 0.456 71 P HA 0.107 nan 4.420 nan 0.000 0.269 71 P C 0.992 178.246 177.300 -0.077 0.000 1.211 71 P CA 0.155 63.232 63.100 -0.039 0.000 0.781 71 P CB 0.230 31.913 31.700 -0.028 0.000 0.877 72 G N 0.550 109.305 108.800 -0.075 0.000 2.280 72 G HA2 -0.234 3.728 3.960 0.004 0.000 0.282 72 G HA3 -0.234 3.728 3.960 0.004 0.000 0.282 72 G C 0.556 175.367 174.900 -0.149 0.000 1.000 72 G CA 0.340 45.379 45.100 -0.102 0.000 0.751 72 G HN 0.939 nan 8.290 nan 0.000 0.515 73 A N -0.631 122.112 122.820 -0.128 0.000 2.537 73 A HA 0.521 4.843 4.320 0.004 0.000 0.260 73 A C 1.446 178.954 177.584 -0.127 0.000 1.082 73 A CA 0.664 52.615 52.037 -0.142 0.000 0.765 73 A CB 0.576 19.525 19.000 -0.084 0.000 1.019 73 A HN 0.945 nan 8.150 nan 0.000 0.507 74 V N 2.770 122.583 119.914 -0.167 0.000 2.992 74 V HA -0.061 4.062 4.120 0.004 0.000 0.250 74 V C 1.303 177.302 176.094 -0.158 0.000 1.090 74 V CA 0.972 63.185 62.300 -0.145 0.000 1.101 74 V CB -1.235 30.497 31.823 -0.153 0.000 0.743 74 V HN 1.078 nan 8.190 nan 0.000 0.468 75 N N 0.511 119.114 118.700 -0.162 0.000 2.699 75 N HA -0.269 4.473 4.740 0.004 0.000 0.256 75 N C 0.808 176.147 175.510 -0.285 0.000 0.993 75 N CA 0.767 53.725 53.050 -0.153 0.000 0.759 75 N CB -0.841 37.581 38.487 -0.108 0.000 0.906 75 N HN 0.537 nan 8.380 nan 0.000 0.541 76 A N -0.763 121.921 122.820 -0.228 0.000 2.121 76 A HA -0.066 4.257 4.320 0.004 0.000 0.218 76 A C 2.262 179.796 177.584 -0.084 0.000 1.154 76 A CA 1.291 53.209 52.037 -0.197 0.000 0.679 76 A CB -0.279 18.659 19.000 -0.102 0.000 0.795 76 A HN 0.672 nan 8.150 nan 0.000 0.458 77 c N -1.853 116.773 118.600 0.044 0.000 2.696 77 c HA 0.241 4.813 4.570 0.004 0.000 0.264 77 c C 0.641 174.790 174.090 0.099 0.000 1.288 77 c CA 0.068 56.471 56.329 0.124 0.000 1.717 77 c CB -1.755 40.865 42.510 0.184 0.000 1.893 77 c HN 0.823 nan 8.230 nan 0.000 0.577 78 H N -0.741 118.382 119.070 0.088 0.000 2.692 78 H HA -0.149 4.410 4.556 0.004 0.000 0.316 78 H C -0.353 175.001 175.328 0.043 0.000 1.176 78 H CA 0.478 56.558 56.048 0.052 0.000 1.142 78 H CB -1.548 28.240 29.762 0.043 0.000 1.475 78 H HN 0.444 nan 8.280 nan 0.000 0.423 79 L N 0.267 121.541 121.223 0.085 0.000 2.408 79 L HA 0.398 4.741 4.340 0.004 0.000 0.268 79 L C 0.346 177.226 176.870 0.016 0.000 0.986 79 L CA -0.767 54.108 54.840 0.058 0.000 0.820 79 L CB 2.073 44.169 42.059 0.062 0.000 1.303 79 L HN 0.255 nan 8.230 nan 0.000 0.411 80 S N 0.701 116.399 115.700 -0.005 0.000 2.564 80 S HA 0.029 4.501 4.470 0.004 0.000 0.278 80 S C 1.165 175.700 174.600 -0.108 0.000 1.333 80 S CA -0.644 57.529 58.200 -0.046 0.000 1.048 80 S CB 0.854 64.032 63.200 -0.037 0.000 0.900 80 S HN 0.779 nan 8.310 nan 0.000 0.505 81 c N 3.340 121.807 118.600 -0.221 0.000 2.419 81 c HA -0.055 4.518 4.570 0.004 0.000 0.281 81 c C 2.910 176.726 174.090 -0.457 0.000 1.336 81 c CA 0.996 57.036 56.329 -0.481 0.000 1.770 81 c CB -1.917 39.989 42.510 -1.007 0.000 1.929 81 c HN 1.024 nan 8.230 nan 0.000 0.509 82 S N 1.983 117.525 115.700 -0.263 0.000 2.400 82 S HA -0.161 4.311 4.470 0.004 0.000 0.232 82 S C 1.913 176.478 174.600 -0.058 0.000 1.025 82 S CA 1.411 59.539 58.200 -0.120 0.000 0.993 82 S CB -0.531 62.635 63.200 -0.057 0.000 0.808 82 S HN 0.660 nan 8.310 nan 0.000 0.478 83 A N 1.376 124.166 122.820 -0.051 0.000 2.121 83 A HA 0.273 4.595 4.320 0.004 0.000 0.218 83 A C 2.043 179.634 177.584 0.013 0.000 1.154 83 A CA 0.849 52.881 52.037 -0.008 0.000 0.679 83 A CB -0.661 18.340 19.000 0.002 0.000 0.795 83 A HN 0.591 nan 8.150 nan 0.000 0.458 84 L N -1.026 120.200 121.223 0.006 0.000 2.591 84 L HA 0.169 4.512 4.340 0.004 0.000 0.228 84 L C 1.037 177.965 176.870 0.097 0.000 1.133 84 L CA 0.102 54.982 54.840 0.067 0.000 0.880 84 L CB -0.046 42.077 42.059 0.107 0.000 1.033 84 L HN 0.302 nan 8.230 nan 0.000 0.450 85 L N -0.745 120.526 121.223 0.079 0.000 2.818 85 L HA 0.186 4.528 4.340 0.004 0.000 0.243 85 L C 0.609 177.522 176.870 0.071 0.000 1.185 85 L CA -0.148 54.753 54.840 0.102 0.000 0.988 85 L CB 0.051 42.186 42.059 0.126 0.000 1.292 85 L HN 0.229 nan 8.230 nan 0.000 0.519 86 Q N 0.132 119.967 119.800 0.058 0.000 2.256 86 Q HA 0.085 4.428 4.340 0.004 0.000 0.232 86 Q C 0.235 176.272 176.000 0.062 0.000 0.965 86 Q CA -0.149 55.683 55.803 0.048 0.000 0.908 86 Q CB 1.533 30.293 28.738 0.037 0.000 1.209 86 Q HN 0.054 nan 8.270 nan 0.000 0.489 87 D N 0.236 120.662 120.400 0.044 0.000 2.224 87 D HA -0.099 4.543 4.640 0.004 0.000 0.205 87 D C 0.390 176.741 176.300 0.084 0.000 0.965 87 D CA 0.823 54.848 54.000 0.042 0.000 0.852 87 D CB 0.138 40.922 40.800 -0.026 0.000 0.947 87 D HN 0.325 nan 8.370 nan 0.000 0.494 88 N N 1.076 119.815 118.700 0.065 0.000 2.458 88 N HA 0.042 4.784 4.740 0.004 0.000 0.270 88 N C 0.603 176.164 175.510 0.085 0.000 1.102 88 N CA -0.195 52.901 53.050 0.078 0.000 0.967 88 N CB 0.669 39.180 38.487 0.041 0.000 1.078 88 N HN 0.086 nan 8.380 nan 0.000 0.471 89 I N 0.900 121.530 120.570 0.100 0.000 3.904 89 I HA 0.347 4.519 4.170 0.004 0.000 0.333 89 I C 1.351 177.478 176.117 0.016 0.000 1.361 89 I CA -0.392 60.934 61.300 0.044 0.000 1.116 89 I CB 0.137 38.120 38.000 -0.028 0.000 1.028 89 I HN 0.359 nan 8.210 nan 0.000 0.398 90 A N 1.763 124.592 122.820 0.015 0.000 1.908 90 A HA -0.202 4.120 4.320 0.004 0.000 0.218 90 A C 1.850 179.430 177.584 -0.008 0.000 1.181 90 A CA 2.240 54.272 52.037 -0.008 0.000 0.627 90 A CB -0.531 18.467 19.000 -0.004 0.000 0.818 90 A HN 0.484 nan 8.150 nan 0.000 0.445 91 D N -0.226 120.181 120.400 0.012 0.000 2.183 91 D HA 0.069 4.711 4.640 0.004 0.000 0.203 91 D C 2.202 178.524 176.300 0.037 0.000 0.969 91 D CA 1.248 55.260 54.000 0.020 0.000 0.842 91 D CB -0.408 40.409 40.800 0.029 0.000 0.957 91 D HN 0.420 nan 8.370 nan 0.000 0.484 92 A N 0.626 123.483 122.820 0.061 0.000 1.902 92 A HA -0.142 4.180 4.320 0.004 0.000 0.217 92 A C 2.483 180.144 177.584 0.128 0.000 1.181 92 A CA 1.167 53.281 52.037 0.129 0.000 0.623 92 A CB -0.762 18.312 19.000 0.124 0.000 0.818 92 A HN 0.139 nan 8.150 nan 0.000 0.443 93 V N -0.190 119.749 119.914 0.042 0.000 2.295 93 V HA -0.248 3.874 4.120 0.004 0.000 0.246 93 V C 3.076 179.043 176.094 -0.211 0.000 1.049 93 V CA 1.960 64.184 62.300 -0.127 0.000 1.024 93 V CB -1.198 30.529 31.823 -0.160 0.000 0.648 93 V HN 0.626 nan 8.190 nan 0.000 0.447 94 A N -1.213 121.531 122.820 -0.125 0.000 1.908 94 A HA -0.307 4.015 4.320 0.004 0.000 0.218 94 A C 2.419 179.953 177.584 -0.083 0.000 1.181 94 A CA 2.230 54.200 52.037 -0.112 0.000 0.627 94 A CB -1.230 17.744 19.000 -0.044 0.000 0.818 94 A HN 0.608 nan 8.150 nan 0.000 0.445 95 c N -0.863 117.718 118.600 -0.031 0.000 2.446 95 c HA 0.130 4.702 4.570 0.004 0.000 0.277 95 c C 3.194 177.232 174.090 -0.086 0.000 1.275 95 c CA 1.121 57.447 56.329 -0.006 0.000 1.727 95 c CB -1.314 41.235 42.510 0.064 0.000 2.010 95 c HN 0.677 nan 8.230 nan 0.000 0.486 96 A N 0.168 122.921 122.820 -0.112 0.000 1.933 96 A HA -0.175 4.147 4.320 0.004 0.000 0.218 96 A C 2.200 179.699 177.584 -0.143 0.000 1.175 96 A CA 1.760 53.716 52.037 -0.135 0.000 0.628 96 A CB -0.546 18.096 19.000 -0.598 0.000 0.814 96 A HN 0.769 nan 8.150 nan 0.000 0.444 97 K N -0.893 119.342 120.400 -0.276 0.000 2.097 97 K HA -0.154 4.169 4.320 0.004 0.000 0.205 97 K C 2.294 178.907 176.600 0.020 0.000 1.050 97 K CA 1.447 57.594 56.287 -0.233 0.000 0.938 97 K CB -0.121 32.055 32.500 -0.540 0.000 0.718 97 K HN 0.368 nan 8.250 nan 0.000 0.442 98 R N 1.447 121.931 120.500 -0.027 0.000 2.092 98 R HA -0.079 4.263 4.340 0.004 0.000 0.231 98 R C 1.853 178.115 176.300 -0.064 0.000 1.119 98 R CA 1.237 57.355 56.100 0.031 0.000 0.970 98 R CB -0.767 29.581 30.300 0.080 0.000 0.864 98 R HN -0.064 nan 8.270 nan 0.000 0.440 99 V N 0.751 120.451 119.914 -0.356 0.000 2.287 99 V HA -0.247 3.875 4.120 0.004 0.000 0.248 99 V C 2.209 178.149 176.094 -0.255 0.000 1.053 99 V CA 1.988 63.831 62.300 -0.762 0.000 1.027 99 V CB -0.610 30.560 31.823 -1.088 0.000 0.646 99 V HN 0.480 nan 8.190 nan 0.000 0.447 100 V N -1.771 118.138 119.914 -0.009 0.000 3.573 100 V HA 0.056 4.178 4.120 0.004 0.000 0.270 100 V C 2.031 178.169 176.094 0.073 0.000 1.221 100 V CA 1.052 63.396 62.300 0.074 0.000 1.163 100 V CB -0.941 31.016 31.823 0.223 0.000 0.847 100 V HN 0.419 nan 8.190 nan 0.000 0.468 101 R N 0.307 120.861 120.500 0.090 0.000 2.275 101 R HA 0.137 4.479 4.340 0.004 0.000 0.199 101 R C 0.091 176.422 176.300 0.053 0.000 0.989 101 R CA 0.258 56.401 56.100 0.071 0.000 1.016 101 R CB -0.041 30.320 30.300 0.100 0.000 0.918 101 R HN 0.522 nan 8.270 nan 0.000 0.473 102 D N 0.021 120.458 120.400 0.062 0.000 2.329 102 D HA 0.079 4.721 4.640 0.004 0.000 0.246 102 D C -1.501 174.810 176.300 0.019 0.000 1.111 102 D CA -1.970 52.068 54.000 0.064 0.000 0.941 102 D CB 0.869 41.751 40.800 0.137 0.000 1.169 102 D HN -0.240 nan 8.370 nan 0.000 0.441 103 P HA -0.175 nan 4.420 nan 0.000 0.216 103 P C 1.182 178.469 177.300 -0.021 0.000 1.153 103 P CA 1.220 64.314 63.100 -0.010 0.000 0.858 103 P CB 0.269 31.963 31.700 -0.011 0.000 0.789 104 Q N -0.887 118.900 119.800 -0.022 0.000 2.181 104 Q HA -0.078 4.264 4.340 0.004 0.000 0.205 104 Q C 1.572 177.541 176.000 -0.052 0.000 0.980 104 Q CA 1.551 57.335 55.803 -0.030 0.000 0.862 104 Q CB -0.837 27.882 28.738 -0.032 0.000 0.905 104 Q HN 0.279 nan 8.270 nan 0.000 0.429 105 G N 1.232 109.997 108.800 -0.058 0.000 2.574 105 G HA2 -0.367 3.596 3.960 0.004 0.000 0.286 105 G HA3 -0.367 3.596 3.960 0.004 0.000 0.286 105 G C 0.591 175.428 174.900 -0.106 0.000 1.212 105 G CA 0.204 45.253 45.100 -0.084 0.000 0.979 105 G HN 0.431 nan 8.290 nan 0.000 0.557 106 I N 0.962 121.392 120.570 -0.233 0.000 3.001 106 I HA -0.008 4.165 4.170 0.004 0.000 0.268 106 I C 2.575 178.625 176.117 -0.113 0.000 1.267 106 I CA 1.067 62.208 61.300 -0.265 0.000 1.472 106 I CB -0.111 37.341 38.000 -0.914 0.000 1.089 106 I HN 0.372 nan 8.210 nan 0.000 0.468 107 R N 0.966 121.416 120.500 -0.083 0.000 2.293 107 R HA -0.006 4.336 4.340 0.004 0.000 0.219 107 R C 2.126 178.503 176.300 0.128 0.000 1.091 107 R CA 0.903 57.085 56.100 0.136 0.000 1.004 107 R CB -1.166 29.193 30.300 0.099 0.000 0.865 107 R HN 0.408 nan 8.270 nan 0.000 0.469 108 A N -0.121 122.712 122.820 0.022 0.000 2.024 108 A HA -0.131 4.191 4.320 0.004 0.000 0.220 108 A C 0.288 177.830 177.584 -0.070 0.000 1.164 108 A CA 0.712 52.684 52.037 -0.107 0.000 0.643 108 A CB -0.334 18.446 19.000 -0.366 0.000 0.806 108 A HN 0.263 nan 8.150 nan 0.000 0.451 109 W N -0.329 121.013 121.300 0.071 0.000 2.332 109 W HA 0.361 5.022 4.660 0.003 0.000 0.306 109 W C 0.903 177.516 176.519 0.157 0.000 1.149 109 W CA -0.823 56.597 57.345 0.124 0.000 1.271 109 W CB 1.137 30.679 29.460 0.137 0.000 1.243 109 W HN -0.030 nan 8.180 nan 0.000 0.459 110 V N 4.315 124.403 119.914 0.289 0.000 2.392 110 V HA -0.322 3.800 4.120 0.004 0.000 0.249 110 V C 2.245 178.430 176.094 0.152 0.000 1.059 110 V CA 2.743 65.152 62.300 0.182 0.000 1.051 110 V CB -0.611 31.283 31.823 0.118 0.000 0.658 110 V HN 0.707 nan 8.190 nan 0.000 0.455 111 A N -1.665 121.272 122.820 0.195 0.000 2.019 111 A HA -0.275 4.047 4.320 0.004 0.000 0.219 111 A C 1.887 179.493 177.584 0.037 0.000 1.164 111 A CA 1.792 53.888 52.037 0.098 0.000 0.644 111 A CB -0.807 18.290 19.000 0.162 0.000 0.805 111 A HN 0.791 nan 8.150 nan 0.000 0.449 112 W N 0.664 121.985 121.300 0.036 0.000 2.407 112 W HA -0.104 4.558 4.660 0.004 0.000 0.305 112 W C 2.341 178.827 176.519 -0.055 0.000 1.196 112 W CA 1.743 59.069 57.345 -0.032 0.000 1.311 112 W CB -0.137 29.319 29.460 -0.007 0.000 1.135 112 W HN 0.233 nan 8.180 nan 0.000 0.514 113 R N -0.164 120.323 120.500 -0.021 0.000 2.081 113 R HA -0.143 4.199 4.340 0.004 0.000 0.235 113 R C 1.641 177.780 176.300 -0.268 0.000 1.131 113 R CA 1.632 57.636 56.100 -0.160 0.000 0.960 113 R CB -0.643 29.694 30.300 0.061 0.000 0.856 113 R HN 0.211 nan 8.270 nan 0.000 0.436 114 N N 0.104 118.676 118.700 -0.213 0.000 2.415 114 N HA -0.056 4.686 4.740 0.004 0.000 0.176 114 N C 0.777 176.075 175.510 -0.354 0.000 1.042 114 N CA 0.917 53.829 53.050 -0.230 0.000 0.902 114 N CB 0.399 38.791 38.487 -0.158 0.000 0.986 114 N HN 0.314 nan 8.380 nan 0.000 0.447 115 E N -1.539 118.375 120.200 -0.476 0.000 2.508 115 E HA 0.245 4.598 4.350 0.004 0.000 0.217 115 E C 0.804 177.036 176.600 -0.613 0.000 0.896 115 E CA -0.013 55.974 56.400 -0.690 0.000 1.118 115 E CB 0.571 29.605 29.700 -1.110 0.000 1.133 115 E HN 0.164 nan 8.360 nan 0.000 0.526 116 c N 0.081 118.290 118.600 -0.652 0.000 2.735 116 c HA 0.180 4.752 4.570 0.004 0.000 0.444 116 c C 0.997 174.668 174.090 -0.697 0.000 1.331 116 c CA -0.411 55.555 56.329 -0.604 0.000 2.225 116 c CB -0.004 42.081 42.510 -0.709 0.000 2.917 116 c HN 0.339 nan 8.230 nan 0.000 0.567 117 Q N 2.268 121.385 119.800 -1.138 0.000 2.286 117 Q HA -0.005 4.338 4.340 0.004 0.000 0.290 117 Q C -0.171 175.591 176.000 -0.397 0.000 1.049 117 Q CA 0.696 55.971 55.803 -0.880 0.000 0.923 117 Q CB 0.212 28.400 28.738 -0.918 0.000 1.183 117 Q HN 0.543 nan 8.270 nan 0.000 0.383 118 N N 1.787 120.360 118.700 -0.212 0.000 2.725 118 N HA -0.205 4.537 4.740 0.004 0.000 0.249 118 N C -1.181 174.266 175.510 -0.104 0.000 1.103 118 N CA 1.034 54.011 53.050 -0.122 0.000 0.707 118 N CB -0.586 37.832 38.487 -0.114 0.000 1.043 118 N HN 0.470 nan 8.380 nan 0.000 0.553 119 R N 0.459 120.901 120.500 -0.096 0.000 2.873 119 R HA 0.371 4.713 4.340 0.004 0.000 0.264 119 R C -0.460 175.862 176.300 0.037 0.000 1.026 119 R CA -0.707 55.377 56.100 -0.028 0.000 1.002 119 R CB 0.757 31.044 30.300 -0.021 0.000 1.174 119 R HN -0.032 nan 8.270 nan 0.000 0.488 120 D N 1.488 121.927 120.400 0.064 0.000 2.365 120 D HA 0.060 4.702 4.640 0.004 0.000 0.237 120 D C 0.689 177.082 176.300 0.155 0.000 1.190 120 D CA -0.075 53.971 54.000 0.077 0.000 0.867 120 D CB 1.092 41.916 40.800 0.040 0.000 1.050 120 D HN 0.349 nan 8.370 nan 0.000 0.491 121 V N 2.648 122.690 119.914 0.213 0.000 3.623 121 V HA 0.119 4.241 4.120 0.004 0.000 0.271 121 V C 1.910 178.201 176.094 0.328 0.000 1.248 121 V CA 0.199 62.745 62.300 0.411 0.000 1.156 121 V CB -0.292 31.717 31.823 0.310 0.000 0.870 121 V HN 0.187 nan 8.190 nan 0.000 0.453 122 R N 0.738 121.334 120.500 0.161 0.000 2.152 122 R HA -0.061 4.281 4.340 0.004 0.000 0.232 122 R C 2.170 178.509 176.300 0.066 0.000 1.117 122 R CA 1.363 57.529 56.100 0.110 0.000 0.981 122 R CB -0.913 29.426 30.300 0.065 0.000 0.870 122 R HN 0.526 nan 8.270 nan 0.000 0.451 123 Q N -1.081 118.708 119.800 -0.018 0.000 2.197 123 Q HA -0.155 4.188 4.340 0.004 0.000 0.207 123 Q C 1.347 177.243 176.000 -0.174 0.000 0.984 123 Q CA 1.540 57.251 55.803 -0.153 0.000 0.869 123 Q CB -0.371 28.177 28.738 -0.316 0.000 0.906 123 Q HN 0.476 nan 8.270 nan 0.000 0.426 124 Y N -1.272 119.080 120.300 0.087 0.000 2.509 124 Y HA -0.037 4.515 4.550 0.003 0.000 0.293 124 Y C 1.751 177.694 175.900 0.072 0.000 1.133 124 Y CA 0.806 58.968 58.100 0.103 0.000 1.283 124 Y CB 0.262 38.810 38.460 0.147 0.000 1.001 124 Y HN 0.097 nan 8.280 nan 0.000 0.555 125 V N -2.057 117.955 119.914 0.163 0.000 3.380 125 V HA 0.152 4.274 4.120 0.004 0.000 0.307 125 V C 0.303 176.432 176.094 0.060 0.000 1.434 125 V CA -0.550 61.813 62.300 0.105 0.000 1.075 125 V CB -0.807 31.081 31.823 0.109 0.000 0.954 125 V HN 0.268 nan 8.190 nan 0.000 0.444 126 Q N 1.341 121.166 119.800 0.041 0.000 2.289 126 Q HA 0.502 4.844 4.340 0.004 0.000 0.273 126 Q C 1.010 177.020 176.000 0.017 0.000 1.029 126 Q CA 0.509 56.325 55.803 0.022 0.000 0.896 126 Q CB 0.709 29.450 28.738 0.004 0.000 1.182 126 Q HN 0.916 nan 8.270 nan 0.000 0.385 127 G N 1.959 110.769 108.800 0.016 0.000 2.176 127 G HA2 -0.305 3.658 3.960 0.004 0.000 0.253 127 G HA3 -0.305 3.658 3.960 0.004 0.000 0.253 127 G C 0.536 175.443 174.900 0.013 0.000 0.979 127 G CA 0.070 45.177 45.100 0.012 0.000 0.641 127 G HN 0.738 nan 8.290 nan 0.000 0.530 128 c N 0.857 119.467 118.600 0.017 0.000 2.539 128 c HA 0.510 5.083 4.570 0.004 0.000 0.268 128 c C 2.317 176.416 174.090 0.014 0.000 1.395 128 c CA 0.682 57.019 56.329 0.013 0.000 1.757 128 c CB -0.988 41.531 42.510 0.015 0.000 1.851 128 c HN 2.108 nan 8.230 nan 0.000 0.545 129 G N 1.171 109.981 108.800 0.017 0.000 2.272 129 G HA2 -0.162 3.800 3.960 0.004 0.000 0.280 129 G HA3 -0.162 3.800 3.960 0.004 0.000 0.280 129 G C -0.183 174.728 174.900 0.018 0.000 1.067 129 G CA 0.507 45.616 45.100 0.016 0.000 0.902 129 G HN 0.422 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556