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 2meh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQTN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.582 176.600 -0.031 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 1 K CB 0.000 32.370 32.500 -0.217 0.000 1.064 2 V N 5.096 124.982 119.914 -0.046 0.000 2.311 2 V HA 0.395 4.518 4.120 0.004 0.000 0.275 2 V C -0.246 175.869 176.094 0.035 0.000 1.022 2 V CA -0.576 61.756 62.300 0.053 0.000 0.830 2 V CB 0.108 31.957 31.823 0.043 0.000 1.012 2 V HN 0.552 nan 8.190 nan 0.000 0.452 3 F N 2.514 122.471 119.950 0.013 0.000 2.450 3 F HA 0.260 4.789 4.527 0.003 0.000 0.339 3 F C 1.231 177.003 175.800 -0.047 0.000 1.146 3 F CA 0.068 58.040 58.000 -0.048 0.000 1.267 3 F CB 0.605 39.526 39.000 -0.130 0.000 1.178 3 F HN 0.452 nan 8.300 nan 0.000 0.585 4 E N 1.733 122.002 120.200 0.115 0.000 2.283 4 E HA 0.185 4.538 4.350 0.004 0.000 0.271 4 E C 0.909 177.464 176.600 -0.075 0.000 1.031 4 E CA -0.640 55.785 56.400 0.041 0.000 0.868 4 E CB 1.388 31.099 29.700 0.019 0.000 1.094 4 E HN 0.564 nan 8.360 nan 0.000 0.401 5 R N 1.475 121.902 120.500 -0.121 0.000 2.143 5 R HA -0.239 4.103 4.340 0.004 0.000 0.239 5 R C 1.883 178.073 176.300 -0.183 0.000 1.126 5 R CA 2.521 58.465 56.100 -0.260 0.000 0.927 5 R CB -0.504 29.779 30.300 -0.030 0.000 0.860 5 R HN 0.667 nan 8.270 nan 0.000 0.433 6 c N 0.482 119.040 118.600 -0.069 0.000 2.422 6 c HA -0.044 4.529 4.570 0.004 0.000 0.279 6 c C 2.559 176.630 174.090 -0.032 0.000 1.305 6 c CA 0.778 57.083 56.329 -0.040 0.000 1.757 6 c CB -0.928 41.575 42.510 -0.012 0.000 1.962 6 c HN 0.662 nan 8.230 nan 0.000 0.499 7 E N 0.666 120.863 120.200 -0.005 0.000 2.077 7 E HA -0.241 4.112 4.350 0.004 0.000 0.193 7 E C 2.060 178.698 176.600 0.063 0.000 0.989 7 E CA 1.153 57.589 56.400 0.061 0.000 0.800 7 E CB -0.189 29.581 29.700 0.117 0.000 0.746 7 E HN 0.516 nan 8.360 nan 0.000 0.452 8 L N 0.934 122.133 121.223 -0.040 0.000 2.056 8 L HA -0.070 4.273 4.340 0.004 0.000 0.207 8 L C 2.303 179.032 176.870 -0.235 0.000 1.078 8 L CA 2.115 56.758 54.840 -0.328 0.000 0.749 8 L CB -0.771 40.916 42.059 -0.620 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.205 122.520 122.820 -0.158 0.000 1.892 9 A HA -0.261 4.062 4.320 0.004 0.000 0.218 9 A C 2.433 179.984 177.584 -0.054 0.000 1.188 9 A CA 2.095 54.084 52.037 -0.079 0.000 0.631 9 A CB -0.606 18.373 19.000 -0.035 0.000 0.822 9 A HN 0.519 nan 8.150 nan 0.000 0.447 10 R N -1.179 119.298 120.500 -0.039 0.000 2.092 10 R HA -0.076 4.267 4.340 0.004 0.000 0.231 10 R C 2.289 178.570 176.300 -0.031 0.000 1.119 10 R CA 1.705 57.792 56.100 -0.021 0.000 0.970 10 R CB -0.715 29.583 30.300 -0.004 0.000 0.864 10 R HN 0.559 nan 8.270 nan 0.000 0.440 11 T N 1.747 116.274 114.554 -0.045 0.000 2.708 11 T HA -0.078 4.274 4.350 0.004 0.000 0.266 11 T C 1.915 176.557 174.700 -0.097 0.000 1.037 11 T CA 1.022 63.090 62.100 -0.053 0.000 1.146 11 T CB -0.154 68.684 68.868 -0.050 0.000 0.865 11 T HN 0.124 nan 8.240 nan 0.000 0.435 12 L N 0.653 121.792 121.223 -0.139 0.000 2.083 12 L HA -0.108 4.234 4.340 0.004 0.000 0.209 12 L C 2.708 179.504 176.870 -0.122 0.000 1.083 12 L CA 1.379 56.123 54.840 -0.159 0.000 0.752 12 L CB -0.484 41.480 42.059 -0.159 0.000 0.899 12 L HN 0.234 nan 8.230 nan 0.000 0.433 13 K N 0.413 120.772 120.400 -0.068 0.000 2.097 13 K HA -0.221 4.101 4.320 0.004 0.000 0.206 13 K C 2.320 178.898 176.600 -0.037 0.000 1.049 13 K CA 1.287 57.554 56.287 -0.034 0.000 0.933 13 K CB 0.005 32.500 32.500 -0.008 0.000 0.717 13 K HN 0.090 nan 8.250 nan 0.000 0.442 14 R N 0.382 120.858 120.500 -0.041 0.000 2.148 14 R HA 0.004 4.347 4.340 0.004 0.000 0.227 14 R C 1.701 177.973 176.300 -0.047 0.000 1.103 14 R CA 0.819 56.899 56.100 -0.032 0.000 0.983 14 R CB 0.017 30.303 30.300 -0.023 0.000 0.874 14 R HN 0.215 nan 8.270 nan 0.000 0.451 15 L N -0.186 120.990 121.223 -0.078 0.000 2.599 15 L HA 0.200 4.542 4.340 0.004 0.000 0.230 15 L C 0.855 177.648 176.870 -0.129 0.000 1.141 15 L CA 0.454 55.229 54.840 -0.107 0.000 0.877 15 L CB 0.223 42.196 42.059 -0.143 0.000 1.009 15 L HN 0.497 nan 8.230 nan 0.000 0.447 16 G N -0.150 108.597 108.800 -0.088 0.000 2.198 16 G HA2 -0.275 3.687 3.960 0.004 0.000 0.257 16 G HA3 -0.275 3.687 3.960 0.004 0.000 0.257 16 G C 0.732 175.593 174.900 -0.065 0.000 1.042 16 G CA 0.175 45.246 45.100 -0.049 0.000 0.791 16 G HN 0.146 nan 8.290 nan 0.000 0.502 17 M N -0.106 119.406 119.600 -0.147 0.000 2.476 17 M HA 0.133 4.615 4.480 0.004 0.000 0.262 17 M C 0.901 177.259 176.300 0.097 0.000 1.111 17 M CA 0.198 55.361 55.300 -0.229 0.000 1.127 17 M CB -0.457 31.764 32.600 -0.632 0.000 1.376 17 M HN 0.266 nan 8.290 nan 0.000 0.465 18 D N 1.220 121.679 120.400 0.099 0.000 2.389 18 D HA 0.280 4.923 4.640 0.004 0.000 0.263 18 D C 1.198 177.605 176.300 0.177 0.000 1.255 18 D CA 1.316 55.413 54.000 0.162 0.000 0.914 18 D CB 0.151 41.009 40.800 0.097 0.000 1.116 18 D HN 0.578 nan 8.370 nan 0.000 0.502 19 G N 3.653 112.582 108.800 0.216 0.000 2.159 19 G HA2 -0.340 3.622 3.960 0.004 0.000 0.256 19 G HA3 -0.340 3.622 3.960 0.004 0.000 0.256 19 G C 0.305 175.302 174.900 0.161 0.000 0.977 19 G CA 0.191 45.379 45.100 0.146 0.000 0.652 19 G HN 0.606 nan 8.290 nan 0.000 0.531 20 Y N 2.473 122.877 120.300 0.173 0.000 2.677 20 Y HA 0.329 4.881 4.550 0.004 0.000 0.335 20 Y C 1.508 177.484 175.900 0.127 0.000 1.162 20 Y CA 0.508 58.696 58.100 0.147 0.000 1.483 20 Y CB 0.320 38.876 38.460 0.161 0.000 1.209 20 Y HN 0.352 nan 8.280 nan 0.000 0.528 21 R N 4.056 124.298 120.500 -0.428 0.000 3.516 21 R HA -0.213 4.129 4.340 0.004 0.000 0.271 21 R C 1.001 177.223 176.300 -0.130 0.000 1.098 21 R CA 0.975 56.901 56.100 -0.291 0.000 0.732 21 R CB -2.245 27.900 30.300 -0.259 0.000 1.152 21 R HN 1.430 nan 8.270 nan 0.000 0.455 22 G N -0.612 108.137 108.800 -0.085 0.000 2.159 22 G HA2 -0.325 3.637 3.960 0.004 0.000 0.256 22 G HA3 -0.325 3.637 3.960 0.004 0.000 0.256 22 G C 0.240 175.098 174.900 -0.070 0.000 0.977 22 G CA 0.306 45.368 45.100 -0.064 0.000 0.652 22 G HN 0.409 nan 8.290 nan 0.000 0.531 23 I N 2.658 123.192 120.570 -0.059 0.000 2.307 23 I HA 0.396 4.569 4.170 0.004 0.000 0.289 23 I C 1.179 177.280 176.117 -0.026 0.000 1.021 23 I CA -0.238 60.955 61.300 -0.178 0.000 1.224 23 I CB 1.437 39.137 38.000 -0.499 0.000 1.376 23 I HN 0.319 nan 8.210 nan 0.000 0.470 24 S N 5.533 121.219 115.700 -0.023 0.000 2.573 24 S HA 0.050 4.523 4.470 0.004 0.000 0.277 24 S C 1.029 175.732 174.600 0.171 0.000 1.346 24 S CA -0.617 57.632 58.200 0.082 0.000 1.034 24 S CB 1.077 64.320 63.200 0.072 0.000 0.879 24 S HN 0.620 nan 8.310 nan 0.000 0.528 25 L N 2.571 123.932 121.223 0.230 0.000 2.042 25 L HA -0.002 4.340 4.340 0.004 0.000 0.210 25 L C 2.627 179.642 176.870 0.241 0.000 1.076 25 L CA 2.431 57.442 54.840 0.285 0.000 0.749 25 L CB -1.550 40.611 42.059 0.170 0.000 0.893 25 L HN 0.966 nan 8.230 nan 0.000 0.432 26 A N -0.832 122.097 122.820 0.181 0.000 2.019 26 A HA -0.208 4.115 4.320 0.004 0.000 0.219 26 A C 2.113 179.791 177.584 0.156 0.000 1.164 26 A CA 1.779 53.932 52.037 0.194 0.000 0.644 26 A CB -0.712 18.411 19.000 0.206 0.000 0.805 26 A HN 0.635 nan 8.150 nan 0.000 0.449 27 N N -1.141 117.625 118.700 0.110 0.000 2.171 27 N HA -0.144 4.598 4.740 0.004 0.000 0.184 27 N C 1.597 177.112 175.510 0.008 0.000 1.021 27 N CA 1.266 54.363 53.050 0.079 0.000 0.854 27 N CB -0.339 38.130 38.487 -0.030 0.000 0.994 27 N HN 0.777 nan 8.380 nan 0.000 0.426 28 W N 1.201 122.496 121.300 -0.008 0.000 2.363 28 W HA 0.014 4.676 4.660 0.003 0.000 0.296 28 W C 2.396 178.932 176.519 0.029 0.000 1.212 28 W CA 0.168 57.478 57.345 -0.058 0.000 1.260 28 W CB -0.118 29.294 29.460 -0.080 0.000 1.131 28 W HN -0.001 nan 8.180 nan 0.000 0.530 29 M N -0.811 118.935 119.600 0.243 0.000 2.117 29 M HA -0.193 4.290 4.480 0.004 0.000 0.262 29 M C 2.218 178.481 176.300 -0.062 0.000 1.065 29 M CA 1.232 56.619 55.300 0.146 0.000 1.114 29 M CB -1.930 30.767 32.600 0.161 0.000 1.361 29 M HN 0.199 nan 8.290 nan 0.000 0.408 30 c N 0.630 119.018 118.600 -0.354 0.000 2.429 30 c HA -0.163 4.409 4.570 0.004 0.000 0.277 30 c C 2.827 176.872 174.090 -0.074 0.000 1.262 30 c CA 0.903 56.831 56.329 -0.668 0.000 1.733 30 c CB -1.249 40.995 42.510 -0.443 0.000 2.010 30 c HN 0.527 nan 8.230 nan 0.000 0.483 31 L N 2.046 123.316 121.223 0.079 0.000 1.994 31 L HA 0.043 4.386 4.340 0.004 0.000 0.208 31 L C 2.679 179.601 176.870 0.087 0.000 1.071 31 L CA 2.710 57.617 54.840 0.112 0.000 0.745 31 L CB -0.999 41.040 42.059 -0.033 0.000 0.892 31 L HN 0.346 nan 8.230 nan 0.000 0.431 32 A N -0.437 122.474 122.820 0.152 0.000 1.933 32 A HA -0.269 4.054 4.320 0.004 0.000 0.218 32 A C 2.310 179.820 177.584 -0.122 0.000 1.175 32 A CA 2.026 54.097 52.037 0.057 0.000 0.628 32 A CB -0.673 18.381 19.000 0.091 0.000 0.814 32 A HN 0.515 nan 8.150 nan 0.000 0.444 33 K N -0.723 119.522 120.400 -0.258 0.000 2.026 33 K HA -0.175 4.147 4.320 0.004 0.000 0.208 33 K C 1.546 177.744 176.600 -0.670 0.000 1.048 33 K CA 1.995 57.800 56.287 -0.802 0.000 0.929 33 K CB -0.674 31.376 32.500 -0.750 0.000 0.713 33 K HN 0.636 nan 8.250 nan 0.000 0.439 34 W N 0.988 122.193 121.300 -0.158 0.000 2.576 34 W HA 0.084 4.745 4.660 0.002 0.000 0.270 34 W C 2.053 178.540 176.519 -0.054 0.000 1.255 34 W CA 0.160 57.452 57.345 -0.088 0.000 1.314 34 W CB 0.254 29.680 29.460 -0.057 0.000 1.101 34 W HN 0.092 nan 8.180 nan 0.000 0.595 35 E N -0.236 120.031 120.200 0.111 0.000 2.051 35 E HA -0.099 4.253 4.350 0.004 0.000 0.189 35 E C 1.979 178.602 176.600 0.038 0.000 0.979 35 E CA 1.807 58.266 56.400 0.098 0.000 0.803 35 E CB -0.467 29.279 29.700 0.078 0.000 0.761 35 E HN 0.303 nan 8.360 nan 0.000 0.451 36 S N -2.253 113.418 115.700 -0.048 0.000 2.728 36 S HA 0.329 4.802 4.470 0.004 0.000 0.257 36 S C 1.285 175.812 174.600 -0.122 0.000 1.060 36 S CA 0.451 58.617 58.200 -0.056 0.000 1.126 36 S CB 1.081 64.255 63.200 -0.043 0.000 1.099 36 S HN 0.247 nan 8.310 nan 0.000 0.617 37 G N 1.404 110.038 108.800 -0.277 0.000 2.198 37 G HA2 -0.285 3.677 3.960 0.004 0.000 0.257 37 G HA3 -0.285 3.677 3.960 0.004 0.000 0.257 37 G C 0.202 174.927 174.900 -0.293 0.000 1.042 37 G CA -0.009 44.844 45.100 -0.412 0.000 0.791 37 G HN 0.894 nan 8.290 nan 0.000 0.502 38 Y N -2.985 117.261 120.300 -0.089 0.000 3.929 38 Y HA -0.193 4.361 4.550 0.005 0.000 0.225 38 Y C 0.787 176.704 175.900 0.028 0.000 1.200 38 Y CA 0.410 58.473 58.100 -0.062 0.000 1.791 38 Y CB -2.250 36.209 38.460 -0.001 0.000 1.561 38 Y HN 0.685 nan 8.280 nan 0.000 0.657 39 N N 0.731 119.488 118.700 0.095 0.000 2.424 39 N HA 0.298 5.040 4.740 0.004 0.000 0.271 39 N C 1.011 176.559 175.510 0.064 0.000 0.985 39 N CA 0.326 53.428 53.050 0.085 0.000 0.921 39 N CB 1.250 39.760 38.487 0.038 0.000 1.149 39 N HN 0.238 nan 8.380 nan 0.000 0.492 40 T N 1.150 115.763 114.554 0.097 0.000 2.995 40 T HA -0.112 4.241 4.350 0.004 0.000 0.269 40 T C 1.294 176.036 174.700 0.070 0.000 1.091 40 T CA 0.873 63.019 62.100 0.076 0.000 1.128 40 T CB -0.061 68.877 68.868 0.116 0.000 0.891 40 T HN 0.668 nan 8.240 nan 0.000 0.492 41 R N 1.360 121.898 120.500 0.064 0.000 2.359 41 R HA 0.637 4.979 4.340 0.004 0.000 0.231 41 R C 0.753 177.096 176.300 0.072 0.000 0.913 41 R CA 0.036 56.179 56.100 0.070 0.000 1.075 41 R CB -0.329 30.003 30.300 0.053 0.000 1.087 41 R HN 0.288 nan 8.270 nan 0.000 0.515 42 A N 1.383 124.239 122.820 0.060 0.000 2.520 42 A HA 0.350 4.673 4.320 0.004 0.000 0.245 42 A C 0.077 177.692 177.584 0.051 0.000 1.072 42 A CA 0.426 52.491 52.037 0.048 0.000 0.761 42 A CB 0.021 19.042 19.000 0.035 0.000 1.004 42 A HN 0.543 nan 8.150 nan 0.000 0.499 43 T N 0.064 114.627 114.554 0.016 0.000 2.909 43 T HA 0.651 5.003 4.350 0.004 0.000 0.299 43 T C -0.856 173.817 174.700 -0.045 0.000 1.073 43 T CA -0.891 61.171 62.100 -0.063 0.000 0.999 43 T CB 1.600 70.412 68.868 -0.092 0.000 1.098 43 T HN 0.622 nan 8.240 nan 0.000 0.477 44 N N 0.544 119.196 118.700 -0.079 0.000 2.519 44 N HA 0.371 5.113 4.740 0.004 0.000 0.291 44 N C -2.037 173.481 175.510 0.014 0.000 1.107 44 N CA -0.638 52.410 53.050 -0.003 0.000 0.904 44 N CB 1.288 39.788 38.487 0.021 0.000 1.500 44 N HN 0.749 nan 8.380 nan 0.000 0.510 45 Y N 3.108 123.366 120.300 -0.069 0.000 2.335 45 Y HA 0.410 4.962 4.550 0.003 0.000 0.331 45 Y C -0.497 175.393 175.900 -0.018 0.000 1.094 45 Y CA -0.476 57.593 58.100 -0.052 0.000 1.253 45 Y CB 0.607 39.046 38.460 -0.035 0.000 1.203 45 Y HN 0.473 nan 8.280 nan 0.000 0.508 46 N N 6.120 124.436 118.700 -0.639 0.000 2.678 46 N HA 0.239 4.982 4.740 0.004 0.000 0.231 46 N C 0.609 175.632 175.510 -0.813 0.000 1.038 46 N CA 0.339 53.091 53.050 -0.496 0.000 0.932 46 N CB 1.548 39.884 38.487 -0.251 0.000 1.176 46 N HN 0.870 nan 8.380 nan 0.000 0.511 47 A N 2.057 124.482 122.820 -0.657 0.000 1.948 47 A HA -0.140 4.182 4.320 0.004 0.000 0.220 47 A C 2.127 179.589 177.584 -0.203 0.000 1.177 47 A CA 2.084 53.896 52.037 -0.375 0.000 0.636 47 A CB -0.812 18.172 19.000 -0.028 0.000 0.815 47 A HN 0.589 nan 8.150 nan 0.000 0.449 48 G N 0.043 108.746 108.800 -0.161 0.000 2.450 48 G HA2 -0.235 3.727 3.960 0.004 0.000 0.220 48 G HA3 -0.235 3.727 3.960 0.004 0.000 0.220 48 G C 1.030 175.879 174.900 -0.084 0.000 1.130 48 G CA 1.549 46.595 45.100 -0.090 0.000 0.760 48 G HN 0.747 nan 8.290 nan 0.000 0.557 49 D N -2.001 118.323 120.400 -0.126 0.000 2.539 49 D HA 0.046 4.689 4.640 0.004 0.000 0.232 49 D C 0.932 177.177 176.300 -0.091 0.000 1.256 49 D CA -0.434 53.514 54.000 -0.086 0.000 0.810 49 D CB -0.208 40.555 40.800 -0.063 0.000 1.090 49 D HN 0.255 nan 8.370 nan 0.000 0.519 50 R N 0.162 120.571 120.500 -0.151 0.000 3.878 50 R HA -0.145 4.198 4.340 0.004 0.000 0.330 50 R C -0.019 176.295 176.300 0.022 0.000 1.186 50 R CA 1.046 57.126 56.100 -0.034 0.000 0.885 50 R CB -2.775 27.574 30.300 0.082 0.000 1.377 50 R HN 0.495 nan 8.270 nan 0.000 0.523 51 S N -0.926 114.716 115.700 -0.096 0.000 2.681 51 S HA 0.739 5.212 4.470 0.004 0.000 0.299 51 S C 0.082 174.685 174.600 0.004 0.000 1.113 51 S CA -0.529 57.669 58.200 -0.003 0.000 1.013 51 S CB 2.812 65.995 63.200 -0.029 0.000 1.076 51 S HN 0.105 nan 8.310 nan 0.000 0.534 52 T N 1.594 116.198 114.554 0.083 0.000 2.893 52 T HA 0.484 4.836 4.350 0.004 0.000 0.293 52 T C -1.706 172.930 174.700 -0.107 0.000 1.027 52 T CA -0.729 61.340 62.100 -0.052 0.000 0.988 52 T CB 1.413 70.159 68.868 -0.204 0.000 1.043 52 T HN 0.634 nan 8.240 nan 0.000 0.461 53 D N 1.711 122.025 120.400 -0.144 0.000 2.198 53 D HA 0.376 5.019 4.640 0.004 0.000 0.245 53 D C -0.913 175.317 176.300 -0.118 0.000 1.079 53 D CA 0.037 54.050 54.000 0.021 0.000 0.854 53 D CB 1.019 41.881 40.800 0.104 0.000 1.148 53 D HN 0.435 nan 8.370 nan 0.000 0.456 54 Y N 0.417 120.828 120.300 0.186 0.000 2.376 54 Y HA 0.503 5.056 4.550 0.005 0.000 0.340 54 Y C 1.128 177.113 175.900 0.142 0.000 0.965 54 Y CA -0.394 57.796 58.100 0.150 0.000 1.078 54 Y CB 2.143 40.687 38.460 0.141 0.000 1.193 54 Y HN 0.643 nan 8.280 nan 0.000 0.452 55 G N 1.927 110.877 108.800 0.251 0.000 2.725 55 G HA2 -0.292 3.671 3.960 0.004 0.000 0.220 55 G HA3 -0.292 3.671 3.960 0.004 0.000 0.220 55 G C 0.571 175.495 174.900 0.041 0.000 1.357 55 G CA -0.120 45.064 45.100 0.141 0.000 0.866 55 G HN 0.852 nan 8.290 nan 0.000 0.548 56 I N -0.953 119.555 120.570 -0.102 0.000 2.335 56 I HA -0.028 4.145 4.170 0.004 0.000 0.251 56 I C 1.944 177.800 176.117 -0.435 0.000 1.129 56 I CA 1.919 63.026 61.300 -0.322 0.000 1.402 56 I CB -0.142 37.544 38.000 -0.524 0.000 1.069 56 I HN 0.379 nan 8.210 nan 0.000 0.424 57 F N 0.498 120.468 119.950 0.033 0.000 2.678 57 F HA 0.240 4.770 4.527 0.005 0.000 0.305 57 F C 0.713 176.618 175.800 0.175 0.000 1.090 57 F CA -0.508 57.478 58.000 -0.024 0.000 1.272 57 F CB -0.223 38.742 39.000 -0.057 0.000 1.060 57 F HN -0.026 nan 8.300 nan 0.000 0.576 58 Q N 0.976 120.967 119.800 0.317 0.000 2.443 58 Q HA -0.182 4.161 4.340 0.004 0.000 0.337 58 Q C -0.179 176.124 176.000 0.506 0.000 1.401 58 Q CA 0.696 56.709 55.803 0.350 0.000 0.943 58 Q CB -2.188 26.723 28.738 0.288 0.000 1.177 58 Q HN 0.238 nan 8.270 nan 0.000 0.394 59 T N 1.418 116.272 114.554 0.499 0.000 2.851 59 T HA 0.161 4.514 4.350 0.004 0.000 0.298 59 T C 0.701 175.697 174.700 0.492 0.000 0.977 59 T CA -0.428 61.961 62.100 0.481 0.000 1.126 59 T CB 0.730 69.832 68.868 0.391 0.000 0.916 59 T HN 0.245 nan 8.240 nan 0.000 0.529 60 N N 1.641 120.664 118.700 0.538 0.000 2.520 60 N HA 0.002 4.744 4.740 0.004 0.000 0.273 60 N C 1.345 177.098 175.510 0.404 0.000 1.155 60 N CA -0.219 53.105 53.050 0.457 0.000 0.967 60 N CB 1.009 39.744 38.487 0.414 0.000 1.092 60 N HN 0.657 nan 8.380 nan 0.000 0.457 61 S N 3.358 119.250 115.700 0.320 0.000 2.515 61 S HA -0.102 4.371 4.470 0.004 0.000 0.231 61 S C 1.707 176.304 174.600 -0.005 0.000 0.987 61 S CA 0.434 58.765 58.200 0.218 0.000 0.936 61 S CB 0.017 63.413 63.200 0.325 0.000 0.766 61 S HN 0.694 nan 8.310 nan 0.000 0.528 62 R N -0.184 120.221 120.500 -0.158 0.000 2.115 62 R HA 0.010 4.352 4.340 0.004 0.000 0.226 62 R C 1.119 176.971 176.300 -0.747 0.000 1.100 62 R CA 1.423 57.210 56.100 -0.521 0.000 0.980 62 R CB -0.102 29.703 30.300 -0.824 0.000 0.875 62 R HN 0.607 nan 8.270 nan 0.000 0.445 63 Y N -3.267 116.811 120.300 -0.370 0.000 2.589 63 Y HA 0.165 4.718 4.550 0.004 0.000 0.271 63 Y C 1.237 176.629 175.900 -0.846 0.000 1.107 63 Y CA -0.380 57.257 58.100 -0.772 0.000 1.273 63 Y CB -0.049 37.625 38.460 -1.309 0.000 1.266 63 Y HN 0.016 nan 8.280 nan 0.000 0.504 64 W N -0.112 121.265 121.300 0.128 0.000 2.640 64 W HA 0.273 4.935 4.660 0.004 0.000 0.271 64 W C 0.535 177.063 176.519 0.016 0.000 1.218 64 W CA 0.072 57.452 57.345 0.058 0.000 1.382 64 W CB 0.011 29.520 29.460 0.082 0.000 1.067 64 W HN -0.022 nan 8.180 nan 0.000 0.590 65 c N -0.245 118.476 118.600 0.202 0.000 2.971 65 c HA 0.678 5.250 4.570 0.004 0.000 0.310 65 c C -0.516 173.587 174.090 0.022 0.000 1.285 65 c CA -1.334 55.049 56.329 0.089 0.000 1.593 65 c CB 0.956 43.498 42.510 0.054 0.000 2.076 65 c HN 0.189 nan 8.230 nan 0.000 0.472 66 N N 0.928 119.622 118.700 -0.010 0.000 2.419 66 N HA 0.467 5.210 4.740 0.004 0.000 0.277 66 N C -0.016 175.467 175.510 -0.045 0.000 1.006 66 N CA -0.085 52.956 53.050 -0.016 0.000 0.923 66 N CB 1.053 39.540 38.487 0.000 0.000 1.140 66 N HN 0.872 nan 8.380 nan 0.000 0.488 67 D N 2.034 122.426 120.400 -0.012 0.000 2.503 67 D HA 0.202 4.845 4.640 0.004 0.000 0.218 67 D C 1.157 177.477 176.300 0.033 0.000 1.183 67 D CA 0.271 54.272 54.000 0.002 0.000 0.827 67 D CB -0.331 40.515 40.800 0.076 0.000 1.034 67 D HN 0.690 nan 8.370 nan 0.000 0.510 68 G N 2.148 110.961 108.800 0.022 0.000 2.412 68 G HA2 -0.452 3.511 3.960 0.004 0.000 0.252 68 G HA3 -0.452 3.511 3.960 0.004 0.000 0.252 68 G C 1.053 175.970 174.900 0.028 0.000 1.038 68 G CA 0.912 46.025 45.100 0.020 0.000 0.628 68 G HN 0.619 nan 8.290 nan 0.000 0.531 69 K N -0.002 120.427 120.400 0.048 0.000 2.358 69 K HA 0.378 4.700 4.320 0.004 0.000 0.200 69 K C 0.131 176.767 176.600 0.060 0.000 1.030 69 K CA 0.534 56.852 56.287 0.052 0.000 1.097 69 K CB 0.406 32.942 32.500 0.059 0.000 0.862 69 K HN 0.215 nan 8.250 nan 0.000 0.534 70 T N 4.157 118.742 114.554 0.052 0.000 2.728 70 T HA 0.270 4.622 4.350 0.004 0.000 0.296 70 T C -2.523 172.169 174.700 -0.013 0.000 0.940 70 T CA -1.459 60.660 62.100 0.031 0.000 1.013 70 T CB 1.242 70.123 68.868 0.022 0.000 0.912 70 T HN 0.048 nan 8.240 nan 0.000 0.484 71 P HA 0.219 nan 4.420 nan 0.000 0.267 71 P C 0.954 178.213 177.300 -0.068 0.000 1.200 71 P CA 0.213 63.294 63.100 -0.032 0.000 0.772 71 P CB 0.268 31.955 31.700 -0.022 0.000 0.855 72 G N 1.458 110.222 108.800 -0.061 0.000 2.422 72 G HA2 -0.075 3.888 3.960 0.004 0.000 0.301 72 G HA3 -0.075 3.888 3.960 0.004 0.000 0.301 72 G C 0.368 175.189 174.900 -0.133 0.000 0.981 72 G CA 0.236 45.288 45.100 -0.080 0.000 0.994 72 G HN 0.812 nan 8.290 nan 0.000 0.514 73 A N -1.166 121.577 122.820 -0.129 0.000 2.306 73 A HA 0.943 5.265 4.320 0.004 0.000 0.330 73 A C 0.540 178.040 177.584 -0.139 0.000 1.146 73 A CA 0.034 51.960 52.037 -0.185 0.000 0.827 73 A CB 1.733 20.641 19.000 -0.153 0.000 1.178 73 A HN 1.777 nan 8.150 nan 0.000 0.490 74 V N -0.755 119.053 119.914 -0.177 0.000 3.166 74 V HA 0.736 4.859 4.120 0.004 0.000 0.317 74 V C -0.254 175.770 176.094 -0.117 0.000 1.136 74 V CA -0.916 61.312 62.300 -0.120 0.000 1.035 74 V CB 1.978 33.732 31.823 -0.115 0.000 1.110 74 V HN 0.804 nan 8.190 nan 0.000 0.450 75 N N 0.232 118.887 118.700 -0.075 0.000 2.765 75 N HA 0.510 5.253 4.740 0.004 0.000 0.277 75 N C 0.590 175.989 175.510 -0.184 0.000 1.750 75 N CA 0.204 53.219 53.050 -0.060 0.000 0.827 75 N CB 0.934 39.433 38.487 0.021 0.000 1.200 75 N HN 0.980 nan 8.380 nan 0.000 0.494 76 A N 0.069 122.775 122.820 -0.190 0.000 2.019 76 A HA -0.101 4.222 4.320 0.004 0.000 0.219 76 A C 1.889 179.278 177.584 -0.325 0.000 1.164 76 A CA 1.123 53.011 52.037 -0.248 0.000 0.644 76 A CB -0.459 18.499 19.000 -0.071 0.000 0.805 76 A HN 0.638 nan 8.150 nan 0.000 0.449 77 c N -1.734 116.822 118.600 -0.074 0.000 2.562 77 c HA 0.209 4.782 4.570 0.004 0.000 0.266 77 c C 0.643 174.707 174.090 -0.044 0.000 1.382 77 c CA 0.161 56.481 56.329 -0.014 0.000 1.742 77 c CB -1.979 40.608 42.510 0.127 0.000 1.812 77 c HN 0.808 nan 8.230 nan 0.000 0.559 78 H N -0.830 118.294 119.070 0.091 0.000 2.677 78 H HA -0.145 4.413 4.556 0.005 0.000 0.321 78 H C -0.477 174.877 175.328 0.044 0.000 1.171 78 H CA 0.253 56.333 56.048 0.054 0.000 1.139 78 H CB -1.658 28.131 29.762 0.045 0.000 1.515 78 H HN 0.462 nan 8.280 nan 0.000 0.423 79 L N -0.254 121.031 121.223 0.103 0.000 2.424 79 L HA 0.441 4.784 4.340 0.004 0.000 0.258 79 L C 0.249 177.134 176.870 0.025 0.000 0.995 79 L CA -0.913 53.965 54.840 0.064 0.000 0.821 79 L CB 2.204 44.297 42.059 0.056 0.000 1.383 79 L HN 0.213 nan 8.230 nan 0.000 0.410 80 S N -0.367 115.332 115.700 -0.001 0.000 2.580 80 S HA 0.098 4.570 4.470 0.004 0.000 0.274 80 S C 1.047 175.585 174.600 -0.104 0.000 1.329 80 S CA -0.636 57.538 58.200 -0.044 0.000 1.036 80 S CB 1.034 64.213 63.200 -0.035 0.000 0.919 80 S HN 0.718 nan 8.310 nan 0.000 0.515 81 c N 3.266 121.729 118.600 -0.228 0.000 2.422 81 c HA -0.001 4.572 4.570 0.004 0.000 0.286 81 c C 3.005 176.872 174.090 -0.372 0.000 1.412 81 c CA 0.912 56.953 56.329 -0.479 0.000 1.786 81 c CB -1.862 39.939 42.510 -1.181 0.000 1.835 81 c HN 0.990 nan 8.230 nan 0.000 0.533 82 S N 1.042 116.620 115.700 -0.203 0.000 2.400 82 S HA -0.144 4.329 4.470 0.004 0.000 0.232 82 S C 2.056 176.636 174.600 -0.033 0.000 1.025 82 S CA 1.483 59.634 58.200 -0.081 0.000 0.993 82 S CB -0.237 62.939 63.200 -0.040 0.000 0.808 82 S HN 0.651 nan 8.310 nan 0.000 0.478 83 A N 1.079 123.879 122.820 -0.033 0.000 2.019 83 A HA 0.081 4.403 4.320 0.004 0.000 0.219 83 A C 1.866 179.463 177.584 0.022 0.000 1.164 83 A CA 1.155 53.193 52.037 0.001 0.000 0.644 83 A CB -0.578 18.427 19.000 0.008 0.000 0.805 83 A HN 0.609 nan 8.150 nan 0.000 0.449 84 L N -0.863 120.374 121.223 0.024 0.000 2.627 84 L HA 0.158 4.500 4.340 0.004 0.000 0.233 84 L C 1.067 177.996 176.870 0.099 0.000 1.144 84 L CA 0.039 54.925 54.840 0.077 0.000 0.892 84 L CB -0.146 41.987 42.059 0.124 0.000 1.039 84 L HN 0.314 nan 8.230 nan 0.000 0.442 85 L N -1.064 120.207 121.223 0.079 0.000 2.766 85 L HA 0.197 4.539 4.340 0.004 0.000 0.242 85 L C 0.687 177.595 176.870 0.063 0.000 1.136 85 L CA -0.131 54.765 54.840 0.093 0.000 0.933 85 L CB 0.239 42.364 42.059 0.110 0.000 1.241 85 L HN 0.297 nan 8.230 nan 0.000 0.522 86 Q N 0.129 119.959 119.800 0.051 0.000 2.382 86 Q HA 0.015 4.358 4.340 0.004 0.000 0.229 86 Q C 0.126 176.155 176.000 0.049 0.000 1.006 86 Q CA -0.374 55.453 55.803 0.040 0.000 0.916 86 Q CB 1.122 29.880 28.738 0.032 0.000 1.235 86 Q HN 0.006 nan 8.270 nan 0.000 0.512 87 D N 0.153 120.572 120.400 0.032 0.000 2.224 87 D HA -0.086 4.556 4.640 0.004 0.000 0.205 87 D C 0.126 176.468 176.300 0.071 0.000 0.965 87 D CA 0.835 54.851 54.000 0.026 0.000 0.852 87 D CB 0.047 40.827 40.800 -0.033 0.000 0.947 87 D HN 0.320 nan 8.370 nan 0.000 0.494 88 N N 1.288 120.021 118.700 0.055 0.000 2.411 88 N HA 0.018 4.761 4.740 0.004 0.000 0.259 88 N C 0.829 176.379 175.510 0.068 0.000 1.103 88 N CA -0.120 52.969 53.050 0.065 0.000 0.954 88 N CB 0.593 39.099 38.487 0.033 0.000 1.085 88 N HN 0.138 nan 8.380 nan 0.000 0.485 89 I N 1.277 121.896 120.570 0.082 0.000 3.749 89 I HA 0.206 4.379 4.170 0.004 0.000 0.314 89 I C 1.494 177.611 176.117 0.000 0.000 1.267 89 I CA -0.223 61.093 61.300 0.027 0.000 1.169 89 I CB -0.007 37.967 38.000 -0.043 0.000 1.009 89 I HN 0.320 nan 8.210 nan 0.000 0.444 90 A N 2.006 124.828 122.820 0.002 0.000 1.892 90 A HA -0.234 4.088 4.320 0.004 0.000 0.218 90 A C 1.940 179.515 177.584 -0.016 0.000 1.188 90 A CA 2.365 54.392 52.037 -0.017 0.000 0.631 90 A CB -0.599 18.396 19.000 -0.009 0.000 0.822 90 A HN 0.517 nan 8.150 nan 0.000 0.447 91 D N -0.296 120.108 120.400 0.006 0.000 2.149 91 D HA 0.032 4.675 4.640 0.004 0.000 0.201 91 D C 2.224 178.543 176.300 0.031 0.000 0.972 91 D CA 1.357 55.367 54.000 0.015 0.000 0.835 91 D CB -0.442 40.373 40.800 0.026 0.000 0.966 91 D HN 0.433 nan 8.370 nan 0.000 0.476 92 A N 0.689 123.542 122.820 0.054 0.000 1.972 92 A HA -0.106 4.216 4.320 0.004 0.000 0.219 92 A C 2.484 180.155 177.584 0.145 0.000 1.169 92 A CA 0.927 53.036 52.037 0.120 0.000 0.635 92 A CB -0.544 18.518 19.000 0.104 0.000 0.810 92 A HN 0.132 nan 8.150 nan 0.000 0.446 93 V N -0.410 119.532 119.914 0.046 0.000 2.323 93 V HA -0.173 3.950 4.120 0.004 0.000 0.244 93 V C 3.045 179.014 176.094 -0.208 0.000 1.041 93 V CA 1.723 63.965 62.300 -0.097 0.000 1.025 93 V CB -1.015 30.716 31.823 -0.153 0.000 0.656 93 V HN 0.596 nan 8.190 nan 0.000 0.451 94 A N -1.225 121.516 122.820 -0.130 0.000 1.940 94 A HA -0.303 4.020 4.320 0.004 0.000 0.219 94 A C 2.392 179.915 177.584 -0.103 0.000 1.176 94 A CA 2.208 54.168 52.037 -0.128 0.000 0.631 94 A CB -1.148 17.819 19.000 -0.056 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.446 95 c N -0.992 117.580 118.600 -0.047 0.000 2.457 95 c HA 0.229 4.801 4.570 0.004 0.000 0.278 95 c C 3.156 177.181 174.090 -0.108 0.000 1.309 95 c CA 0.934 57.248 56.329 -0.024 0.000 1.735 95 c CB -1.261 41.284 42.510 0.057 0.000 1.992 95 c HN 0.672 nan 8.230 nan 0.000 0.493 96 A N 0.252 123.002 122.820 -0.116 0.000 1.972 96 A HA -0.155 4.167 4.320 0.004 0.000 0.219 96 A C 2.201 179.705 177.584 -0.133 0.000 1.169 96 A CA 1.649 53.607 52.037 -0.132 0.000 0.635 96 A CB -0.535 18.151 19.000 -0.523 0.000 0.810 96 A HN 0.752 nan 8.150 nan 0.000 0.446 97 K N -0.866 119.363 120.400 -0.285 0.000 2.097 97 K HA -0.161 4.161 4.320 0.004 0.000 0.206 97 K C 2.308 178.915 176.600 0.012 0.000 1.049 97 K CA 1.464 57.581 56.287 -0.284 0.000 0.933 97 K CB -0.119 31.976 32.500 -0.675 0.000 0.717 97 K HN 0.348 nan 8.250 nan 0.000 0.442 98 R N 1.328 121.795 120.500 -0.055 0.000 2.075 98 R HA -0.090 4.253 4.340 0.004 0.000 0.232 98 R C 1.866 178.102 176.300 -0.107 0.000 1.126 98 R CA 1.332 57.431 56.100 -0.001 0.000 0.963 98 R CB -0.751 29.569 30.300 0.033 0.000 0.858 98 R HN -0.049 nan 8.270 nan 0.000 0.435 99 V N 0.756 120.412 119.914 -0.430 0.000 2.287 99 V HA -0.238 3.885 4.120 0.004 0.000 0.248 99 V C 2.250 178.152 176.094 -0.320 0.000 1.053 99 V CA 1.915 63.694 62.300 -0.869 0.000 1.027 99 V CB -0.683 30.420 31.823 -1.200 0.000 0.646 99 V HN 0.464 nan 8.190 nan 0.000 0.447 100 V N -1.554 118.318 119.914 -0.069 0.000 3.444 100 V HA 0.007 4.129 4.120 0.004 0.000 0.271 100 V C 2.113 178.234 176.094 0.044 0.000 1.188 100 V CA 1.390 63.704 62.300 0.023 0.000 1.168 100 V CB -1.045 30.869 31.823 0.150 0.000 0.810 100 V HN 0.402 nan 8.190 nan 0.000 0.500 101 R N 0.140 120.684 120.500 0.073 0.000 2.307 101 R HA 0.084 4.426 4.340 0.004 0.000 0.199 101 R C 0.145 176.471 176.300 0.043 0.000 1.000 101 R CA 0.260 56.403 56.100 0.071 0.000 1.023 101 R CB 0.018 30.386 30.300 0.113 0.000 0.908 101 R HN 0.559 nan 8.270 nan 0.000 0.473 102 D N -0.351 120.072 120.400 0.038 0.000 2.312 102 D HA 0.076 4.718 4.640 0.004 0.000 0.248 102 D C -1.326 174.969 176.300 -0.007 0.000 1.086 102 D CA -2.025 51.999 54.000 0.039 0.000 0.948 102 D CB 1.040 41.894 40.800 0.090 0.000 1.162 102 D HN -0.124 nan 8.370 nan 0.000 0.446 103 P HA -0.227 nan 4.420 nan 0.000 0.217 103 P C 0.870 178.143 177.300 -0.045 0.000 1.151 103 P CA 1.468 64.551 63.100 -0.028 0.000 0.849 103 P CB 0.368 32.054 31.700 -0.023 0.000 0.787 104 Q N -0.848 118.920 119.800 -0.053 0.000 2.224 104 Q HA 0.053 4.396 4.340 0.004 0.000 0.203 104 Q C 1.552 177.488 176.000 -0.106 0.000 0.970 104 Q CA 0.869 56.631 55.803 -0.068 0.000 0.865 104 Q CB -0.426 28.268 28.738 -0.073 0.000 0.922 104 Q HN 0.307 nan 8.270 nan 0.000 0.445 105 G N 1.255 109.987 108.800 -0.114 0.000 2.550 105 G HA2 -0.379 3.584 3.960 0.004 0.000 0.277 105 G HA3 -0.379 3.584 3.960 0.004 0.000 0.277 105 G C 0.524 175.300 174.900 -0.207 0.000 1.190 105 G CA 0.156 45.163 45.100 -0.155 0.000 0.971 105 G HN 0.338 nan 8.290 nan 0.000 0.559 106 I N 1.748 122.090 120.570 -0.379 0.000 2.454 106 I HA -0.007 4.165 4.170 0.004 0.000 0.254 106 I C 2.668 178.584 176.117 -0.334 0.000 1.156 106 I CA 2.081 63.053 61.300 -0.547 0.000 1.433 106 I CB -0.299 36.943 38.000 -1.264 0.000 1.082 106 I HN 0.500 nan 8.210 nan 0.000 0.432 107 R N 0.344 120.688 120.500 -0.261 0.000 2.293 107 R HA -0.053 4.290 4.340 0.004 0.000 0.219 107 R C 2.246 178.579 176.300 0.056 0.000 1.091 107 R CA 0.860 56.981 56.100 0.035 0.000 1.004 107 R CB -0.512 29.815 30.300 0.045 0.000 0.865 107 R HN 0.473 nan 8.270 nan 0.000 0.469 108 A N 0.660 123.439 122.820 -0.067 0.000 2.024 108 A HA -0.141 4.182 4.320 0.004 0.000 0.220 108 A C 0.379 177.860 177.584 -0.172 0.000 1.164 108 A CA 0.699 52.614 52.037 -0.203 0.000 0.643 108 A CB -0.210 18.514 19.000 -0.460 0.000 0.806 108 A HN 0.298 nan 8.150 nan 0.000 0.451 109 W N 0.079 121.398 121.300 0.033 0.000 2.332 109 W HA 0.373 5.035 4.660 0.004 0.000 0.306 109 W C 0.658 177.264 176.519 0.144 0.000 1.149 109 W CA -0.760 56.645 57.345 0.101 0.000 1.271 109 W CB 1.115 30.647 29.460 0.120 0.000 1.243 109 W HN -0.015 nan 8.180 nan 0.000 0.459 110 V N 3.835 123.922 119.914 0.288 0.000 2.490 110 V HA -0.313 3.810 4.120 0.004 0.000 0.250 110 V C 2.297 178.501 176.094 0.184 0.000 1.061 110 V CA 2.414 64.832 62.300 0.198 0.000 1.064 110 V CB -0.960 30.934 31.823 0.119 0.000 0.670 110 V HN 0.720 nan 8.190 nan 0.000 0.461 111 A N -0.906 122.050 122.820 0.226 0.000 1.978 111 A HA -0.285 4.038 4.320 0.004 0.000 0.220 111 A C 1.927 179.565 177.584 0.091 0.000 1.170 111 A CA 1.866 53.983 52.037 0.134 0.000 0.636 111 A CB -0.840 18.274 19.000 0.190 0.000 0.810 111 A HN 0.759 nan 8.150 nan 0.000 0.448 112 W N 0.605 121.942 121.300 0.061 0.000 2.358 112 W HA -0.162 4.501 4.660 0.005 0.000 0.303 112 W C 2.258 178.757 176.519 -0.034 0.000 1.208 112 W CA 1.893 59.238 57.345 0.001 0.000 1.274 112 W CB -0.134 29.338 29.460 0.020 0.000 1.138 112 W HN 0.251 nan 8.180 nan 0.000 0.515 113 R N 0.160 120.668 120.500 0.013 0.000 2.081 113 R HA -0.176 4.167 4.340 0.004 0.000 0.235 113 R C 1.984 178.121 176.300 -0.271 0.000 1.131 113 R CA 1.972 57.973 56.100 -0.164 0.000 0.960 113 R CB -0.645 29.684 30.300 0.049 0.000 0.856 113 R HN 0.177 nan 8.270 nan 0.000 0.436 114 N N 0.157 118.734 118.700 -0.204 0.000 2.135 114 N HA -0.106 4.636 4.740 0.004 0.000 0.186 114 N C 1.295 176.588 175.510 -0.362 0.000 1.027 114 N CA 1.250 54.157 53.050 -0.238 0.000 0.849 114 N CB -0.006 38.366 38.487 -0.191 0.000 1.002 114 N HN 0.239 nan 8.380 nan 0.000 0.425 115 R N -0.933 119.280 120.500 -0.478 0.000 2.365 115 R HA 0.359 4.702 4.340 0.004 0.000 0.223 115 R C 0.919 176.934 176.300 -0.475 0.000 0.899 115 R CA 0.159 55.871 56.100 -0.646 0.000 1.059 115 R CB -0.178 29.313 30.300 -1.349 0.000 1.086 115 R HN 0.246 nan 8.270 nan 0.000 0.522 116 c N 0.173 118.432 118.600 -0.568 0.000 2.683 116 c HA 0.170 4.742 4.570 0.004 0.000 0.491 116 c C 1.199 174.852 174.090 -0.729 0.000 1.342 116 c CA -0.350 55.635 56.329 -0.573 0.000 2.476 116 c CB 0.041 42.130 42.510 -0.700 0.000 3.150 116 c HN 0.434 nan 8.230 nan 0.000 0.551 117 Q N 2.102 121.157 119.800 -1.241 0.000 2.283 117 Q HA -0.022 4.320 4.340 0.004 0.000 0.301 117 Q C 0.092 175.844 176.000 -0.414 0.000 1.063 117 Q CA 1.074 56.269 55.803 -1.014 0.000 0.952 117 Q CB -0.119 28.006 28.738 -1.022 0.000 1.166 117 Q HN 0.682 nan 8.270 nan 0.000 0.381 118 N N 1.359 119.930 118.700 -0.215 0.000 2.753 118 N HA -0.245 4.497 4.740 0.004 0.000 0.251 118 N C -0.926 174.531 175.510 -0.087 0.000 1.097 118 N CA 0.812 53.798 53.050 -0.106 0.000 0.786 118 N CB -0.472 37.957 38.487 -0.098 0.000 1.137 118 N HN 0.568 nan 8.380 nan 0.000 0.566 119 R N 0.283 120.727 120.500 -0.095 0.000 2.856 119 R HA 0.308 4.651 4.340 0.004 0.000 0.258 119 R C -0.603 175.707 176.300 0.017 0.000 1.066 119 R CA -0.841 55.234 56.100 -0.041 0.000 1.045 119 R CB 0.661 30.933 30.300 -0.046 0.000 1.178 119 R HN -0.047 nan 8.270 nan 0.000 0.499 120 D N 1.801 122.222 120.400 0.036 0.000 2.402 120 D HA 0.053 4.695 4.640 0.004 0.000 0.235 120 D C 0.750 177.115 176.300 0.109 0.000 1.226 120 D CA -0.177 53.855 54.000 0.055 0.000 0.918 120 D CB 1.079 41.896 40.800 0.029 0.000 1.043 120 D HN 0.383 nan 8.370 nan 0.000 0.506 121 V N 1.979 121.994 119.914 0.168 0.000 3.647 121 V HA 0.186 4.309 4.120 0.004 0.000 0.279 121 V C 1.948 178.218 176.094 0.293 0.000 1.314 121 V CA 0.014 62.519 62.300 0.341 0.000 1.125 121 V CB -0.426 31.598 31.823 0.335 0.000 0.907 121 V HN 0.298 nan 8.190 nan 0.000 0.434 122 R N 1.783 122.369 120.500 0.143 0.000 2.139 122 R HA -0.235 4.108 4.340 0.004 0.000 0.243 122 R C 2.440 178.777 176.300 0.061 0.000 1.145 122 R CA 2.224 58.385 56.100 0.100 0.000 0.976 122 R CB -0.392 29.942 30.300 0.057 0.000 0.866 122 R HN 0.899 nan 8.270 nan 0.000 0.449 123 Q N -0.477 119.303 119.800 -0.034 0.000 2.234 123 Q HA -0.209 4.133 4.340 0.004 0.000 0.206 123 Q C 1.109 177.013 176.000 -0.160 0.000 0.980 123 Q CA 1.670 57.385 55.803 -0.147 0.000 0.869 123 Q CB -0.453 28.120 28.738 -0.274 0.000 0.912 123 Q HN 0.431 nan 8.270 nan 0.000 0.436 124 Y N 0.991 121.340 120.300 0.082 0.000 2.421 124 Y HA -0.058 4.494 4.550 0.003 0.000 0.292 124 Y C 2.128 178.066 175.900 0.062 0.000 1.136 124 Y CA 1.084 59.240 58.100 0.093 0.000 1.255 124 Y CB 0.331 38.870 38.460 0.132 0.000 0.991 124 Y HN 0.252 nan 8.280 nan 0.000 0.552 125 V N -3.890 116.128 119.914 0.172 0.000 3.477 125 V HA 0.230 4.352 4.120 0.004 0.000 0.297 125 V C 0.316 176.445 176.094 0.060 0.000 1.433 125 V CA -0.413 61.950 62.300 0.105 0.000 1.052 125 V CB -0.095 31.792 31.823 0.108 0.000 0.895 125 V HN -0.075 nan 8.190 nan 0.000 0.438 126 Q N 1.948 121.774 119.800 0.044 0.000 2.300 126 Q HA 0.375 4.717 4.340 0.004 0.000 0.280 126 Q C 1.458 177.468 176.000 0.016 0.000 1.033 126 Q CA 1.453 57.270 55.803 0.023 0.000 0.903 126 Q CB 0.636 29.378 28.738 0.007 0.000 1.195 126 Q HN 1.017 nan 8.270 nan 0.000 0.386 127 G N 1.904 110.713 108.800 0.015 0.000 2.184 127 G HA2 -0.323 3.640 3.960 0.004 0.000 0.264 127 G HA3 -0.323 3.640 3.960 0.004 0.000 0.264 127 G C 0.752 175.658 174.900 0.010 0.000 0.975 127 G CA 0.281 45.387 45.100 0.010 0.000 0.642 127 G HN 0.666 nan 8.290 nan 0.000 0.536 128 c N 0.591 119.199 118.600 0.014 0.000 2.618 128 c HA 0.542 5.115 4.570 0.004 0.000 0.264 128 c C 2.262 176.359 174.090 0.010 0.000 1.334 128 c CA 0.497 56.832 56.329 0.010 0.000 1.731 128 c CB -0.924 41.592 42.510 0.010 0.000 1.852 128 c HN 2.080 nan 8.230 nan 0.000 0.566 129 G N 1.429 110.237 108.800 0.013 0.000 2.225 129 G HA2 -0.129 3.833 3.960 0.004 0.000 0.264 129 G HA3 -0.129 3.833 3.960 0.004 0.000 0.264 129 G C -0.047 174.862 174.900 0.014 0.000 1.060 129 G CA 0.612 45.719 45.100 0.012 0.000 0.833 129 G HN 1.011 nan 8.290 nan 0.000 0.498 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.313 62.300 0.022 0.000 1.235 130 V CB 0.000 31.837 31.823 0.023 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556