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 2bqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGA 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 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.415 32.500 -0.141 0.000 1.064 2 V N 4.930 124.837 119.914 -0.011 0.000 2.328 2 V HA 0.403 4.526 4.120 0.005 0.000 0.278 2 V C -0.292 175.837 176.094 0.058 0.000 1.021 2 V CA -0.573 61.770 62.300 0.071 0.000 0.838 2 V CB 0.288 32.141 31.823 0.051 0.000 0.999 2 V HN 0.561 nan 8.190 nan 0.000 0.447 3 F N 2.709 122.666 119.950 0.012 0.000 2.459 3 F HA 0.264 4.793 4.527 0.004 0.000 0.346 3 F C 1.205 176.977 175.800 -0.047 0.000 1.128 3 F CA 0.100 58.074 58.000 -0.044 0.000 1.268 3 F CB 0.632 39.563 39.000 -0.115 0.000 1.161 3 F HN 0.458 nan 8.300 nan 0.000 0.583 4 E N 2.104 122.368 120.200 0.107 0.000 2.283 4 E HA 0.171 4.524 4.350 0.005 0.000 0.271 4 E C 0.957 177.508 176.600 -0.083 0.000 1.031 4 E CA -0.608 55.814 56.400 0.036 0.000 0.868 4 E CB 1.348 31.056 29.700 0.013 0.000 1.094 4 E HN 0.576 nan 8.360 nan 0.000 0.401 5 R N 1.465 121.877 120.500 -0.147 0.000 2.154 5 R HA -0.249 4.093 4.340 0.005 0.000 0.236 5 R C 1.890 178.074 176.300 -0.193 0.000 1.121 5 R CA 2.548 58.469 56.100 -0.297 0.000 0.915 5 R CB -0.518 29.748 30.300 -0.056 0.000 0.856 5 R HN 0.657 nan 8.270 nan 0.000 0.431 6 c N 0.437 118.993 118.600 -0.073 0.000 2.432 6 c HA -0.031 4.542 4.570 0.005 0.000 0.280 6 c C 2.545 176.621 174.090 -0.024 0.000 1.353 6 c CA 0.642 56.949 56.329 -0.038 0.000 1.766 6 c CB -0.901 41.602 42.510 -0.011 0.000 1.924 6 c HN 0.647 nan 8.230 nan 0.000 0.509 7 E N 0.625 120.828 120.200 0.004 0.000 2.051 7 E HA -0.231 4.122 4.350 0.005 0.000 0.192 7 E C 2.064 178.732 176.600 0.112 0.000 0.991 7 E CA 1.120 57.567 56.400 0.078 0.000 0.799 7 E CB -0.173 29.597 29.700 0.117 0.000 0.748 7 E HN 0.523 nan 8.360 nan 0.000 0.449 8 L N 0.910 122.144 121.223 0.017 0.000 2.056 8 L HA -0.066 4.277 4.340 0.005 0.000 0.207 8 L C 2.278 179.019 176.870 -0.214 0.000 1.078 8 L CA 2.097 56.765 54.840 -0.287 0.000 0.749 8 L CB -0.760 40.952 42.059 -0.579 0.000 0.901 8 L HN 0.149 nan 8.230 nan 0.000 0.433 9 A N -0.044 122.691 122.820 -0.142 0.000 1.873 9 A HA -0.269 4.054 4.320 0.005 0.000 0.218 9 A C 2.417 179.976 177.584 -0.042 0.000 1.193 9 A CA 2.178 54.175 52.037 -0.067 0.000 0.629 9 A CB -0.644 18.340 19.000 -0.026 0.000 0.826 9 A HN 0.528 nan 8.150 nan 0.000 0.447 10 R N -1.164 119.320 120.500 -0.026 0.000 2.120 10 R HA -0.076 4.267 4.340 0.005 0.000 0.234 10 R C 2.260 178.549 176.300 -0.019 0.000 1.123 10 R CA 1.657 57.751 56.100 -0.011 0.000 0.975 10 R CB -0.728 29.574 30.300 0.004 0.000 0.866 10 R HN 0.562 nan 8.270 nan 0.000 0.446 11 T N 1.717 116.254 114.554 -0.028 0.000 2.701 11 T HA -0.069 4.283 4.350 0.005 0.000 0.263 11 T C 1.916 176.563 174.700 -0.088 0.000 1.040 11 T CA 1.028 63.107 62.100 -0.036 0.000 1.147 11 T CB -0.141 68.712 68.868 -0.026 0.000 0.865 11 T HN 0.123 nan 8.240 nan 0.000 0.426 12 L N 0.618 121.762 121.223 -0.131 0.000 2.083 12 L HA -0.094 4.249 4.340 0.005 0.000 0.209 12 L C 2.701 179.499 176.870 -0.120 0.000 1.083 12 L CA 1.338 56.084 54.840 -0.157 0.000 0.752 12 L CB -0.475 41.492 42.059 -0.154 0.000 0.899 12 L HN 0.231 nan 8.230 nan 0.000 0.433 13 K N 0.554 120.916 120.400 -0.063 0.000 2.026 13 K HA -0.236 4.086 4.320 0.005 0.000 0.208 13 K C 2.331 178.910 176.600 -0.035 0.000 1.048 13 K CA 1.439 57.708 56.287 -0.031 0.000 0.929 13 K CB -0.057 32.441 32.500 -0.003 0.000 0.713 13 K HN 0.069 nan 8.250 nan 0.000 0.439 14 R N 0.526 121.005 120.500 -0.035 0.000 2.152 14 R HA -0.055 4.288 4.340 0.005 0.000 0.232 14 R C 1.604 177.877 176.300 -0.045 0.000 1.117 14 R CA 1.020 57.103 56.100 -0.029 0.000 0.981 14 R CB -0.060 30.229 30.300 -0.018 0.000 0.870 14 R HN 0.237 nan 8.270 nan 0.000 0.451 15 L N 0.041 121.217 121.223 -0.077 0.000 2.627 15 L HA 0.211 4.554 4.340 0.005 0.000 0.232 15 L C 0.812 177.602 176.870 -0.134 0.000 1.150 15 L CA 0.376 55.151 54.840 -0.108 0.000 0.917 15 L CB 0.287 42.261 42.059 -0.142 0.000 1.104 15 L HN 0.506 nan 8.230 nan 0.000 0.445 16 G N -0.038 108.708 108.800 -0.090 0.000 2.246 16 G HA2 -0.289 3.674 3.960 0.005 0.000 0.273 16 G HA3 -0.289 3.674 3.960 0.005 0.000 0.273 16 G C 0.768 175.620 174.900 -0.080 0.000 1.055 16 G CA 0.221 45.289 45.100 -0.054 0.000 0.851 16 G HN 0.175 nan 8.290 nan 0.000 0.500 17 M N -0.218 119.287 119.600 -0.158 0.000 2.501 17 M HA 0.139 4.621 4.480 0.005 0.000 0.261 17 M C 0.897 177.255 176.300 0.095 0.000 1.129 17 M CA 0.181 55.324 55.300 -0.262 0.000 1.126 17 M CB -0.391 31.795 32.600 -0.690 0.000 1.359 17 M HN 0.272 nan 8.290 nan 0.000 0.471 18 D N 1.147 121.610 120.400 0.105 0.000 2.363 18 D HA 0.301 4.943 4.640 0.005 0.000 0.263 18 D C 1.143 177.557 176.300 0.190 0.000 1.258 18 D CA 1.286 55.392 54.000 0.177 0.000 0.907 18 D CB 0.222 41.086 40.800 0.107 0.000 1.107 18 D HN 0.571 nan 8.370 nan 0.000 0.495 19 G N 3.566 112.502 108.800 0.227 0.000 2.143 19 G HA2 -0.327 3.636 3.960 0.005 0.000 0.249 19 G HA3 -0.327 3.636 3.960 0.005 0.000 0.249 19 G C 0.205 175.210 174.900 0.175 0.000 0.981 19 G CA 0.157 45.349 45.100 0.153 0.000 0.665 19 G HN 0.593 nan 8.290 nan 0.000 0.528 20 Y N 2.243 122.660 120.300 0.194 0.000 2.569 20 Y HA 0.401 4.954 4.550 0.005 0.000 0.332 20 Y C 1.500 177.481 175.900 0.135 0.000 1.120 20 Y CA 0.164 58.366 58.100 0.170 0.000 1.416 20 Y CB 0.370 38.956 38.460 0.210 0.000 1.210 20 Y HN 0.333 nan 8.280 nan 0.000 0.528 21 R N 4.209 124.458 120.500 -0.418 0.000 3.516 21 R HA -0.215 4.128 4.340 0.005 0.000 0.271 21 R C 0.983 177.200 176.300 -0.138 0.000 1.098 21 R CA 0.974 56.894 56.100 -0.299 0.000 0.732 21 R CB -2.190 27.945 30.300 -0.275 0.000 1.152 21 R HN 1.395 nan 8.270 nan 0.000 0.455 22 G N -0.581 108.165 108.800 -0.090 0.000 2.162 22 G HA2 -0.326 3.637 3.960 0.005 0.000 0.260 22 G HA3 -0.326 3.637 3.960 0.005 0.000 0.260 22 G C 0.261 175.116 174.900 -0.076 0.000 0.976 22 G CA 0.351 45.411 45.100 -0.067 0.000 0.655 22 G HN 0.431 nan 8.290 nan 0.000 0.533 23 I N 2.512 123.039 120.570 -0.071 0.000 2.304 23 I HA 0.396 4.569 4.170 0.005 0.000 0.291 23 I C 1.148 177.239 176.117 -0.044 0.000 1.018 23 I CA -0.245 60.932 61.300 -0.205 0.000 1.260 23 I CB 1.464 39.108 38.000 -0.593 0.000 1.390 23 I HN 0.311 nan 8.210 nan 0.000 0.475 24 S N 5.691 121.367 115.700 -0.041 0.000 2.579 24 S HA 0.089 4.561 4.470 0.005 0.000 0.275 24 S C 1.004 175.706 174.600 0.170 0.000 1.345 24 S CA -0.684 57.563 58.200 0.078 0.000 1.031 24 S CB 1.247 64.490 63.200 0.072 0.000 0.892 24 S HN 0.630 nan 8.310 nan 0.000 0.529 25 L N 2.920 124.289 121.223 0.243 0.000 2.043 25 L HA -0.036 4.306 4.340 0.005 0.000 0.212 25 L C 2.620 179.638 176.870 0.246 0.000 1.075 25 L CA 2.547 57.565 54.840 0.296 0.000 0.752 25 L CB -1.580 40.583 42.059 0.174 0.000 0.891 25 L HN 0.964 nan 8.230 nan 0.000 0.432 26 A N -0.617 122.314 122.820 0.185 0.000 1.940 26 A HA -0.249 4.074 4.320 0.005 0.000 0.219 26 A C 2.150 179.831 177.584 0.162 0.000 1.176 26 A CA 2.014 54.171 52.037 0.200 0.000 0.631 26 A CB -0.801 18.321 19.000 0.203 0.000 0.814 26 A HN 0.672 nan 8.150 nan 0.000 0.446 27 N N -1.308 117.463 118.700 0.117 0.000 2.216 27 N HA -0.143 4.599 4.740 0.005 0.000 0.183 27 N C 1.601 177.126 175.510 0.025 0.000 1.017 27 N CA 1.265 54.373 53.050 0.096 0.000 0.861 27 N CB -0.337 38.160 38.487 0.017 0.000 0.986 27 N HN 0.782 nan 8.380 nan 0.000 0.428 28 W N 1.081 122.375 121.300 -0.010 0.000 2.388 28 W HA 0.024 4.686 4.660 0.004 0.000 0.294 28 W C 2.362 178.896 176.519 0.026 0.000 1.212 28 W CA 0.093 57.398 57.345 -0.066 0.000 1.271 28 W CB -0.093 29.311 29.460 -0.093 0.000 1.126 28 W HN -0.004 nan 8.180 nan 0.000 0.535 29 M N -0.797 118.952 119.600 0.248 0.000 2.099 29 M HA -0.187 4.296 4.480 0.005 0.000 0.262 29 M C 2.226 178.494 176.300 -0.053 0.000 1.067 29 M CA 1.212 56.607 55.300 0.159 0.000 1.124 29 M CB -1.931 30.775 32.600 0.176 0.000 1.353 29 M HN 0.179 nan 8.290 nan 0.000 0.410 30 c N 0.661 119.044 118.600 -0.362 0.000 2.429 30 c HA -0.162 4.411 4.570 0.005 0.000 0.277 30 c C 2.829 176.874 174.090 -0.075 0.000 1.262 30 c CA 0.896 56.806 56.329 -0.698 0.000 1.733 30 c CB -1.274 40.934 42.510 -0.504 0.000 2.010 30 c HN 0.528 nan 8.230 nan 0.000 0.483 31 L N 2.121 123.390 121.223 0.078 0.000 1.994 31 L HA 0.049 4.392 4.340 0.005 0.000 0.208 31 L C 2.675 179.591 176.870 0.076 0.000 1.071 31 L CA 2.765 57.669 54.840 0.106 0.000 0.745 31 L CB -1.108 40.923 42.059 -0.048 0.000 0.892 31 L HN 0.331 nan 8.230 nan 0.000 0.431 32 A N -0.397 122.509 122.820 0.144 0.000 1.908 32 A HA -0.286 4.037 4.320 0.005 0.000 0.218 32 A C 2.336 179.827 177.584 -0.155 0.000 1.181 32 A CA 2.116 54.182 52.037 0.047 0.000 0.627 32 A CB -0.720 18.334 19.000 0.090 0.000 0.818 32 A HN 0.524 nan 8.150 nan 0.000 0.445 33 K N -0.809 119.408 120.400 -0.305 0.000 2.032 33 K HA -0.190 4.133 4.320 0.005 0.000 0.209 33 K C 1.563 177.732 176.600 -0.717 0.000 1.048 33 K CA 2.084 57.857 56.287 -0.856 0.000 0.927 33 K CB -0.607 31.430 32.500 -0.771 0.000 0.712 33 K HN 0.653 nan 8.250 nan 0.000 0.441 34 W N 0.860 122.066 121.300 -0.156 0.000 2.576 34 W HA 0.088 4.749 4.660 0.002 0.000 0.270 34 W C 2.076 178.563 176.519 -0.053 0.000 1.255 34 W CA 0.138 57.431 57.345 -0.086 0.000 1.314 34 W CB 0.228 29.656 29.460 -0.053 0.000 1.101 34 W HN 0.077 nan 8.180 nan 0.000 0.595 35 E N -0.236 120.032 120.200 0.112 0.000 2.076 35 E HA -0.104 4.248 4.350 0.005 0.000 0.190 35 E C 1.962 178.585 176.600 0.037 0.000 0.979 35 E CA 1.790 58.250 56.400 0.101 0.000 0.807 35 E CB -0.345 29.407 29.700 0.086 0.000 0.761 35 E HN 0.328 nan 8.360 nan 0.000 0.454 36 S N -2.368 113.299 115.700 -0.055 0.000 2.684 36 S HA 0.307 4.780 4.470 0.005 0.000 0.268 36 S C 1.271 175.788 174.600 -0.139 0.000 1.075 36 S CA 0.491 58.650 58.200 -0.069 0.000 1.184 36 S CB 1.013 64.180 63.200 -0.056 0.000 1.129 36 S HN 0.227 nan 8.310 nan 0.000 0.630 37 G N 1.408 110.027 108.800 -0.302 0.000 2.225 37 G HA2 -0.268 3.694 3.960 0.005 0.000 0.264 37 G HA3 -0.268 3.694 3.960 0.005 0.000 0.264 37 G C 0.195 174.915 174.900 -0.299 0.000 1.060 37 G CA -0.027 44.811 45.100 -0.436 0.000 0.833 37 G HN 0.935 nan 8.290 nan 0.000 0.498 38 Y N -3.059 117.179 120.300 -0.103 0.000 3.825 38 Y HA -0.200 4.353 4.550 0.006 0.000 0.221 38 Y C 0.822 176.724 175.900 0.003 0.000 1.195 38 Y CA 0.486 58.538 58.100 -0.080 0.000 1.699 38 Y CB -2.212 36.239 38.460 -0.014 0.000 1.531 38 Y HN 0.688 nan 8.280 nan 0.000 0.640 39 N N 0.685 119.427 118.700 0.071 0.000 2.444 39 N HA 0.274 5.017 4.740 0.005 0.000 0.262 39 N C 1.000 176.538 175.510 0.046 0.000 0.974 39 N CA 0.314 53.405 53.050 0.069 0.000 0.933 39 N CB 1.183 39.688 38.487 0.029 0.000 1.137 39 N HN 0.240 nan 8.380 nan 0.000 0.498 40 T N 1.169 115.772 114.554 0.082 0.000 2.962 40 T HA -0.135 4.218 4.350 0.005 0.000 0.270 40 T C 1.226 175.966 174.700 0.067 0.000 1.088 40 T CA 0.949 63.088 62.100 0.065 0.000 1.127 40 T CB -0.088 68.844 68.868 0.108 0.000 0.883 40 T HN 0.687 nan 8.240 nan 0.000 0.493 41 R N 1.097 121.635 120.500 0.062 0.000 2.393 41 R HA 0.667 5.010 4.340 0.005 0.000 0.244 41 R C 0.825 177.166 176.300 0.068 0.000 0.920 41 R CA -0.020 56.123 56.100 0.071 0.000 1.076 41 R CB -0.178 30.155 30.300 0.055 0.000 1.119 41 R HN 0.299 nan 8.270 nan 0.000 0.524 42 A N 1.640 124.492 122.820 0.054 0.000 2.511 42 A HA 0.324 4.647 4.320 0.005 0.000 0.242 42 A C 0.208 177.816 177.584 0.040 0.000 1.069 42 A CA 0.501 52.562 52.037 0.040 0.000 0.763 42 A CB 0.128 19.144 19.000 0.027 0.000 1.001 42 A HN 0.512 nan 8.150 nan 0.000 0.498 43 T N -0.125 114.431 114.554 0.004 0.000 2.912 43 T HA 0.594 4.947 4.350 0.005 0.000 0.299 43 T C -0.934 173.733 174.700 -0.055 0.000 1.052 43 T CA -0.835 61.216 62.100 -0.082 0.000 0.996 43 T CB 1.421 70.208 68.868 -0.135 0.000 1.070 43 T HN 0.704 nan 8.240 nan 0.000 0.465 44 N N 1.294 119.946 118.700 -0.080 0.000 2.461 44 N HA 0.417 5.160 4.740 0.005 0.000 0.284 44 N C -1.829 173.688 175.510 0.012 0.000 1.049 44 N CA -0.722 52.325 53.050 -0.005 0.000 0.889 44 N CB 1.256 39.755 38.487 0.021 0.000 1.365 44 N HN 0.745 nan 8.380 nan 0.000 0.499 45 Y N 3.437 123.696 120.300 -0.069 0.000 2.336 45 Y HA 0.422 4.974 4.550 0.003 0.000 0.335 45 Y C -0.628 175.260 175.900 -0.020 0.000 1.046 45 Y CA -0.714 57.353 58.100 -0.055 0.000 1.198 45 Y CB 0.642 39.079 38.460 -0.039 0.000 1.182 45 Y HN 0.496 nan 8.280 nan 0.000 0.502 46 N N 6.090 124.426 118.700 -0.606 0.000 2.645 46 N HA 0.225 4.968 4.740 0.005 0.000 0.233 46 N C 0.625 175.644 175.510 -0.820 0.000 1.058 46 N CA 0.366 53.120 53.050 -0.493 0.000 0.942 46 N CB 1.550 39.887 38.487 -0.251 0.000 1.210 46 N HN 0.874 nan 8.380 nan 0.000 0.512 47 A N 2.053 124.476 122.820 -0.662 0.000 1.978 47 A HA -0.112 4.211 4.320 0.005 0.000 0.220 47 A C 2.093 179.551 177.584 -0.211 0.000 1.170 47 A CA 1.948 53.743 52.037 -0.404 0.000 0.636 47 A CB -0.650 18.313 19.000 -0.062 0.000 0.810 47 A HN 0.593 nan 8.150 nan 0.000 0.448 48 G N 0.395 109.091 108.800 -0.173 0.000 2.418 48 G HA2 -0.200 3.763 3.960 0.005 0.000 0.217 48 G HA3 -0.200 3.763 3.960 0.005 0.000 0.217 48 G C 0.982 175.827 174.900 -0.091 0.000 1.158 48 G CA 1.424 46.465 45.100 -0.097 0.000 0.771 48 G HN 0.714 nan 8.290 nan 0.000 0.545 49 D N -1.788 118.535 120.400 -0.129 0.000 2.503 49 D HA 0.079 4.721 4.640 0.005 0.000 0.218 49 D C 0.990 177.231 176.300 -0.098 0.000 1.183 49 D CA -0.548 53.396 54.000 -0.093 0.000 0.827 49 D CB -0.253 40.503 40.800 -0.072 0.000 1.034 49 D HN 0.303 nan 8.370 nan 0.000 0.510 50 R N -0.126 120.279 120.500 -0.158 0.000 3.770 50 R HA -0.143 4.200 4.340 0.005 0.000 0.305 50 R C -0.226 176.095 176.300 0.035 0.000 1.184 50 R CA 0.996 57.077 56.100 -0.033 0.000 0.823 50 R CB -2.889 27.463 30.300 0.088 0.000 1.285 50 R HN 0.507 nan 8.270 nan 0.000 0.499 51 S N -1.114 114.529 115.700 -0.094 0.000 2.704 51 S HA 0.767 5.240 4.470 0.005 0.000 0.305 51 S C 0.040 174.652 174.600 0.021 0.000 1.107 51 S CA -0.603 57.595 58.200 -0.003 0.000 0.993 51 S CB 2.838 66.006 63.200 -0.053 0.000 1.110 51 S HN 0.104 nan 8.310 nan 0.000 0.534 52 T N 1.518 116.125 114.554 0.088 0.000 2.893 52 T HA 0.495 4.848 4.350 0.005 0.000 0.293 52 T C -1.765 172.878 174.700 -0.095 0.000 1.027 52 T CA -0.759 61.319 62.100 -0.037 0.000 0.988 52 T CB 1.402 70.170 68.868 -0.167 0.000 1.043 52 T HN 0.631 nan 8.240 nan 0.000 0.461 53 D N 1.802 122.114 120.400 -0.148 0.000 2.193 53 D HA 0.369 5.012 4.640 0.005 0.000 0.244 53 D C -0.899 175.314 176.300 -0.145 0.000 1.064 53 D CA -0.068 53.944 54.000 0.020 0.000 0.845 53 D CB 1.236 42.105 40.800 0.115 0.000 1.148 53 D HN 0.439 nan 8.370 nan 0.000 0.464 54 Y N 0.416 120.824 120.300 0.179 0.000 2.393 54 Y HA 0.495 5.049 4.550 0.006 0.000 0.341 54 Y C 1.206 177.189 175.900 0.137 0.000 0.988 54 Y CA -0.312 57.874 58.100 0.144 0.000 1.078 54 Y CB 2.100 40.639 38.460 0.132 0.000 1.203 54 Y HN 0.654 nan 8.280 nan 0.000 0.453 55 G N 1.987 110.935 108.800 0.246 0.000 2.681 55 G HA2 -0.303 3.660 3.960 0.005 0.000 0.220 55 G HA3 -0.303 3.660 3.960 0.005 0.000 0.220 55 G C 0.635 175.560 174.900 0.040 0.000 1.353 55 G CA -0.029 45.153 45.100 0.137 0.000 0.872 55 G HN 0.837 nan 8.290 nan 0.000 0.557 56 I N -0.949 119.563 120.570 -0.097 0.000 2.361 56 I HA -0.001 4.172 4.170 0.005 0.000 0.251 56 I C 1.899 177.773 176.117 -0.404 0.000 1.133 56 I CA 1.779 62.892 61.300 -0.313 0.000 1.413 56 I CB -0.132 37.544 38.000 -0.540 0.000 1.073 56 I HN 0.360 nan 8.210 nan 0.000 0.424 57 F N 0.751 120.730 119.950 0.048 0.000 2.664 57 F HA 0.237 4.767 4.527 0.005 0.000 0.303 57 F C 0.635 176.555 175.800 0.200 0.000 1.092 57 F CA -0.564 57.446 58.000 0.018 0.000 1.305 57 F CB -0.263 38.743 39.000 0.011 0.000 1.054 57 F HN -0.017 nan 8.300 nan 0.000 0.565 58 Q N 1.167 121.162 119.800 0.325 0.000 2.447 58 Q HA -0.213 4.129 4.340 0.005 0.000 0.348 58 Q C -0.195 176.111 176.000 0.510 0.000 1.421 58 Q CA 0.630 56.648 55.803 0.357 0.000 0.978 58 Q CB -1.693 27.226 28.738 0.302 0.000 1.191 58 Q HN 0.473 nan 8.270 nan 0.000 0.371 59 I N 1.017 121.879 120.570 0.486 0.000 2.441 59 I HA 0.084 4.257 4.170 0.005 0.000 0.287 59 I C 1.281 177.684 176.117 0.477 0.000 1.049 59 I CA -0.088 61.497 61.300 0.474 0.000 1.381 59 I CB 0.638 38.879 38.000 0.403 0.000 1.409 59 I HN 0.170 nan 8.210 nan 0.000 0.523 60 N N 3.787 122.799 118.700 0.520 0.000 2.488 60 N HA 0.009 4.752 4.740 0.005 0.000 0.274 60 N C 1.021 176.746 175.510 0.358 0.000 1.111 60 N CA -0.077 53.231 53.050 0.430 0.000 0.974 60 N CB 1.297 40.026 38.487 0.403 0.000 1.089 60 N HN 0.721 nan 8.380 nan 0.000 0.465 61 S N 3.440 119.304 115.700 0.274 0.000 2.481 61 S HA -0.103 4.370 4.470 0.005 0.000 0.231 61 S C 1.716 176.289 174.600 -0.045 0.000 0.996 61 S CA 0.446 58.753 58.200 0.178 0.000 0.942 61 S CB 0.008 63.380 63.200 0.286 0.000 0.768 61 S HN 0.700 nan 8.310 nan 0.000 0.520 62 R N -0.066 120.303 120.500 -0.218 0.000 2.115 62 R HA 0.011 4.353 4.340 0.005 0.000 0.226 62 R C 0.976 176.821 176.300 -0.758 0.000 1.100 62 R CA 1.393 57.151 56.100 -0.570 0.000 0.980 62 R CB -0.067 29.681 30.300 -0.921 0.000 0.875 62 R HN 0.646 nan 8.270 nan 0.000 0.445 63 Y N -3.816 116.260 120.300 -0.374 0.000 2.494 63 Y HA 0.199 4.752 4.550 0.004 0.000 0.271 63 Y C 0.974 176.376 175.900 -0.830 0.000 1.113 63 Y CA -0.690 56.953 58.100 -0.762 0.000 1.240 63 Y CB 0.074 37.775 38.460 -1.265 0.000 1.268 63 Y HN 0.006 nan 8.280 nan 0.000 0.510 64 W N -0.003 121.364 121.300 0.112 0.000 2.842 64 W HA 0.355 5.017 4.660 0.004 0.000 0.267 64 W C 0.431 176.954 176.519 0.006 0.000 1.219 64 W CA -0.217 57.159 57.345 0.052 0.000 1.458 64 W CB 0.392 29.902 29.460 0.083 0.000 1.006 64 W HN 0.005 nan 8.180 nan 0.000 0.603 65 c N -0.187 118.522 118.600 0.182 0.000 2.994 65 c HA 0.695 5.268 4.570 0.005 0.000 0.304 65 c C -0.669 173.421 174.090 -0.000 0.000 1.273 65 c CA -1.275 55.097 56.329 0.073 0.000 1.537 65 c CB 1.070 43.617 42.510 0.062 0.000 2.001 65 c HN 0.168 nan 8.230 nan 0.000 0.471 66 N N 0.881 119.558 118.700 -0.038 0.000 2.424 66 N HA 0.475 5.218 4.740 0.005 0.000 0.271 66 N C 0.009 175.482 175.510 -0.061 0.000 0.985 66 N CA -0.101 52.923 53.050 -0.044 0.000 0.921 66 N CB 1.178 39.643 38.487 -0.037 0.000 1.149 66 N HN 0.870 nan 8.380 nan 0.000 0.492 67 D N 2.201 122.584 120.400 -0.027 0.000 2.469 67 D HA 0.201 4.844 4.640 0.005 0.000 0.213 67 D C 1.193 177.502 176.300 0.016 0.000 1.135 67 D CA 0.300 54.292 54.000 -0.013 0.000 0.834 67 D CB -0.316 40.523 40.800 0.066 0.000 1.009 67 D HN 0.699 nan 8.370 nan 0.000 0.507 68 G N 2.133 110.936 108.800 0.005 0.000 2.412 68 G HA2 -0.458 3.505 3.960 0.005 0.000 0.252 68 G HA3 -0.458 3.505 3.960 0.005 0.000 0.252 68 G C 1.070 175.979 174.900 0.015 0.000 1.038 68 G CA 0.943 46.046 45.100 0.006 0.000 0.628 68 G HN 0.628 nan 8.290 nan 0.000 0.531 69 K N 0.068 120.490 120.400 0.035 0.000 2.358 69 K HA 0.348 4.671 4.320 0.005 0.000 0.197 69 K C 0.130 176.761 176.600 0.052 0.000 1.025 69 K CA 0.541 56.853 56.287 0.041 0.000 1.104 69 K CB 0.358 32.886 32.500 0.047 0.000 0.855 69 K HN 0.217 nan 8.250 nan 0.000 0.531 70 T N 4.271 118.850 114.554 0.041 0.000 2.743 70 T HA 0.260 4.613 4.350 0.005 0.000 0.293 70 T C -2.560 172.127 174.700 -0.021 0.000 0.945 70 T CA -1.459 60.654 62.100 0.022 0.000 1.030 70 T CB 1.304 70.176 68.868 0.007 0.000 0.912 70 T HN 0.062 nan 8.240 nan 0.000 0.483 71 P HA 0.202 nan 4.420 nan 0.000 0.266 71 P C 1.001 178.259 177.300 -0.070 0.000 1.195 71 P CA 0.343 63.423 63.100 -0.034 0.000 0.768 71 P CB 0.281 31.967 31.700 -0.022 0.000 0.838 72 G N 1.756 110.518 108.800 -0.063 0.000 2.361 72 G HA2 -0.156 3.806 3.960 0.005 0.000 0.294 72 G HA3 -0.156 3.806 3.960 0.005 0.000 0.294 72 G C 0.518 175.342 174.900 -0.128 0.000 1.004 72 G CA 0.188 45.240 45.100 -0.081 0.000 0.870 72 G HN 0.840 nan 8.290 nan 0.000 0.510 73 A N -1.492 121.251 122.820 -0.129 0.000 2.313 73 A HA 0.842 5.165 4.320 0.005 0.000 0.261 73 A C 0.342 177.836 177.584 -0.150 0.000 1.090 73 A CA 0.347 52.277 52.037 -0.177 0.000 0.807 73 A CB 1.389 20.306 19.000 -0.138 0.000 1.055 73 A HN 1.224 nan 8.150 nan 0.000 0.492 74 V N 0.672 120.473 119.914 -0.188 0.000 3.114 74 V HA 0.407 4.530 4.120 0.005 0.000 0.308 74 V C -0.784 175.192 176.094 -0.195 0.000 1.168 74 V CA -0.880 61.323 62.300 -0.160 0.000 1.015 74 V CB 2.381 34.116 31.823 -0.147 0.000 1.050 74 V HN 0.890 nan 8.190 nan 0.000 0.433 75 N N 1.195 119.762 118.700 -0.221 0.000 2.776 75 N HA 0.528 5.271 4.740 0.005 0.000 0.245 75 N C 0.498 175.666 175.510 -0.571 0.000 1.121 75 N CA 0.264 53.142 53.050 -0.287 0.000 0.852 75 N CB 1.570 39.924 38.487 -0.222 0.000 1.142 75 N HN 0.793 nan 8.380 nan 0.000 0.514 76 A N 2.365 124.986 122.820 -0.331 0.000 1.872 76 A HA 0.043 4.366 4.320 0.005 0.000 0.214 76 A C 1.931 179.527 177.584 0.020 0.000 1.187 76 A CA 1.640 53.571 52.037 -0.178 0.000 0.614 76 A CB -0.565 18.385 19.000 -0.084 0.000 0.826 76 A HN 0.568 nan 8.150 nan 0.000 0.442 77 A N -1.736 121.202 122.820 0.197 0.000 2.119 77 A HA 0.130 4.452 4.320 0.005 0.000 0.217 77 A C 0.794 178.519 177.584 0.236 0.000 1.153 77 A CA 1.154 53.350 52.037 0.265 0.000 0.692 77 A CB -0.649 18.514 19.000 0.273 0.000 0.799 77 A HN 0.806 nan 8.150 nan 0.000 0.458 78 H N -2.376 116.762 119.070 0.113 0.000 2.819 78 H HA -0.094 4.464 4.556 0.005 0.000 0.323 78 H C -0.588 174.772 175.328 0.053 0.000 1.243 78 H CA 0.828 56.916 56.048 0.066 0.000 1.163 78 H CB -1.981 27.814 29.762 0.054 0.000 1.493 78 H HN 0.444 nan 8.280 nan 0.000 0.434 79 L N -0.284 120.996 121.223 0.095 0.000 2.371 79 L HA 0.501 4.844 4.340 0.005 0.000 0.262 79 L C 0.308 177.187 176.870 0.015 0.000 1.006 79 L CA -0.971 53.907 54.840 0.063 0.000 0.818 79 L CB 2.172 44.272 42.059 0.068 0.000 1.354 79 L HN 0.256 nan 8.230 nan 0.000 0.415 80 S N -0.248 115.448 115.700 -0.007 0.000 2.565 80 S HA 0.082 4.555 4.470 0.005 0.000 0.274 80 S C 1.071 175.607 174.600 -0.107 0.000 1.309 80 S CA -0.708 57.461 58.200 -0.051 0.000 1.043 80 S CB 1.014 64.189 63.200 -0.042 0.000 0.939 80 S HN 0.725 nan 8.310 nan 0.000 0.504 81 c N 3.521 121.986 118.600 -0.225 0.000 2.409 81 c HA -0.032 4.540 4.570 0.005 0.000 0.284 81 c C 3.031 176.886 174.090 -0.392 0.000 1.354 81 c CA 1.034 57.080 56.329 -0.471 0.000 1.787 81 c CB -1.873 39.980 42.510 -1.095 0.000 1.900 81 c HN 1.000 nan 8.230 nan 0.000 0.520 82 S N 1.064 116.627 115.700 -0.228 0.000 2.383 82 S HA -0.166 4.307 4.470 0.005 0.000 0.229 82 S C 2.053 176.626 174.600 -0.046 0.000 1.030 82 S CA 1.585 59.723 58.200 -0.104 0.000 1.002 82 S CB -0.285 62.882 63.200 -0.056 0.000 0.829 82 S HN 0.650 nan 8.310 nan 0.000 0.467 83 A N 1.002 123.799 122.820 -0.039 0.000 2.076 83 A HA 0.085 4.408 4.320 0.005 0.000 0.220 83 A C 1.876 179.473 177.584 0.022 0.000 1.160 83 A CA 1.163 53.199 52.037 -0.001 0.000 0.653 83 A CB -0.591 18.413 19.000 0.007 0.000 0.801 83 A HN 0.618 nan 8.150 nan 0.000 0.455 84 L N -0.986 120.251 121.223 0.022 0.000 2.612 84 L HA 0.171 4.514 4.340 0.005 0.000 0.230 84 L C 0.930 177.861 176.870 0.102 0.000 1.140 84 L CA 0.055 54.941 54.840 0.078 0.000 0.896 84 L CB -0.116 42.019 42.059 0.126 0.000 1.065 84 L HN 0.307 nan 8.230 nan 0.000 0.447 85 L N -1.013 120.258 121.223 0.080 0.000 2.959 85 L HA 0.219 4.562 4.340 0.005 0.000 0.259 85 L C 0.624 177.532 176.870 0.064 0.000 1.185 85 L CA -0.129 54.768 54.840 0.095 0.000 0.998 85 L CB 0.279 42.407 42.059 0.115 0.000 1.337 85 L HN 0.280 nan 8.230 nan 0.000 0.555 86 Q N 0.077 119.909 119.800 0.053 0.000 2.382 86 Q HA 0.045 4.387 4.340 0.005 0.000 0.229 86 Q C 0.094 176.126 176.000 0.053 0.000 1.006 86 Q CA -0.423 55.406 55.803 0.043 0.000 0.916 86 Q CB 1.273 30.033 28.738 0.036 0.000 1.235 86 Q HN 0.026 nan 8.270 nan 0.000 0.512 87 D N 0.105 120.528 120.400 0.039 0.000 2.234 87 D HA -0.077 4.565 4.640 0.005 0.000 0.205 87 D C 0.113 176.463 176.300 0.082 0.000 0.962 87 D CA 0.803 54.826 54.000 0.038 0.000 0.855 87 D CB 0.077 40.865 40.800 -0.020 0.000 0.951 87 D HN 0.313 nan 8.370 nan 0.000 0.500 88 N N 1.381 120.118 118.700 0.062 0.000 2.408 88 N HA 0.025 4.767 4.740 0.005 0.000 0.257 88 N C 0.915 176.469 175.510 0.075 0.000 1.064 88 N CA -0.148 52.946 53.050 0.073 0.000 0.952 88 N CB 0.635 39.145 38.487 0.039 0.000 1.093 88 N HN 0.116 nan 8.380 nan 0.000 0.490 89 I N 1.198 121.823 120.570 0.091 0.000 3.735 89 I HA 0.168 4.341 4.170 0.005 0.000 0.310 89 I C 1.529 177.653 176.117 0.012 0.000 1.270 89 I CA -0.164 61.157 61.300 0.035 0.000 1.207 89 I CB -0.115 37.859 38.000 -0.044 0.000 1.013 89 I HN 0.322 nan 8.210 nan 0.000 0.452 90 A N 2.104 124.931 122.820 0.010 0.000 1.892 90 A HA -0.250 4.073 4.320 0.005 0.000 0.218 90 A C 1.931 179.508 177.584 -0.011 0.000 1.188 90 A CA 2.425 54.455 52.037 -0.012 0.000 0.631 90 A CB -0.623 18.373 19.000 -0.007 0.000 0.822 90 A HN 0.502 nan 8.150 nan 0.000 0.447 91 D N -0.293 120.114 120.400 0.012 0.000 2.117 91 D HA 0.014 4.656 4.640 0.005 0.000 0.198 91 D C 2.261 178.585 176.300 0.041 0.000 0.982 91 D CA 1.434 55.448 54.000 0.022 0.000 0.828 91 D CB -0.493 40.325 40.800 0.031 0.000 0.967 91 D HN 0.433 nan 8.370 nan 0.000 0.464 92 A N 0.678 123.539 122.820 0.069 0.000 1.933 92 A HA -0.127 4.196 4.320 0.005 0.000 0.218 92 A C 2.519 180.195 177.584 0.153 0.000 1.175 92 A CA 1.054 53.179 52.037 0.148 0.000 0.628 92 A CB -0.707 18.381 19.000 0.147 0.000 0.814 92 A HN 0.138 nan 8.150 nan 0.000 0.444 93 V N -0.284 119.663 119.914 0.055 0.000 2.307 93 V HA -0.226 3.897 4.120 0.005 0.000 0.245 93 V C 3.057 179.015 176.094 -0.228 0.000 1.045 93 V CA 1.906 64.129 62.300 -0.129 0.000 1.024 93 V CB -1.038 30.678 31.823 -0.177 0.000 0.651 93 V HN 0.614 nan 8.190 nan 0.000 0.449 94 A N -0.281 122.459 122.820 -0.132 0.000 1.972 94 A HA -0.115 4.208 4.320 0.005 0.000 0.219 94 A C 2.354 179.888 177.584 -0.084 0.000 1.169 94 A CA 2.077 54.041 52.037 -0.121 0.000 0.635 94 A CB -0.623 18.346 19.000 -0.052 0.000 0.810 94 A HN 0.580 nan 8.150 nan 0.000 0.446 95 A N -0.341 122.461 122.820 -0.031 0.000 1.929 95 A HA 0.288 4.611 4.320 0.005 0.000 0.216 95 A C 2.460 179.994 177.584 -0.083 0.000 1.176 95 A CA 1.654 53.695 52.037 0.006 0.000 0.628 95 A CB -0.872 18.181 19.000 0.088 0.000 0.816 95 A HN 0.982 nan 8.150 nan 0.000 0.444 96 A N 0.018 122.773 122.820 -0.108 0.000 1.933 96 A HA -0.141 4.182 4.320 0.005 0.000 0.218 96 A C 2.087 179.598 177.584 -0.120 0.000 1.175 96 A CA 1.762 53.719 52.037 -0.133 0.000 0.628 96 A CB -0.387 18.261 19.000 -0.587 0.000 0.814 96 A HN 0.529 nan 8.150 nan 0.000 0.444 97 K N -0.892 119.341 120.400 -0.278 0.000 2.057 97 K HA -0.162 4.161 4.320 0.005 0.000 0.207 97 K C 2.325 178.939 176.600 0.023 0.000 1.049 97 K CA 1.470 57.600 56.287 -0.262 0.000 0.931 97 K CB -0.132 31.998 32.500 -0.618 0.000 0.714 97 K HN 0.328 nan 8.250 nan 0.000 0.440 98 R N 1.389 121.864 120.500 -0.042 0.000 2.081 98 R HA -0.097 4.246 4.340 0.005 0.000 0.235 98 R C 1.875 178.073 176.300 -0.171 0.000 1.131 98 R CA 1.348 57.451 56.100 0.004 0.000 0.960 98 R CB -0.818 29.527 30.300 0.074 0.000 0.856 98 R HN -0.038 nan 8.270 nan 0.000 0.436 99 V N 0.673 120.271 119.914 -0.526 0.000 2.255 99 V HA -0.246 3.877 4.120 0.005 0.000 0.247 99 V C 2.223 178.058 176.094 -0.433 0.000 1.051 99 V CA 1.975 63.631 62.300 -1.073 0.000 1.018 99 V CB -0.691 30.411 31.823 -1.202 0.000 0.641 99 V HN 0.466 nan 8.190 nan 0.000 0.445 100 V N -1.620 118.229 119.914 -0.108 0.000 3.510 100 V HA 0.017 4.140 4.120 0.005 0.000 0.270 100 V C 2.057 178.174 176.094 0.038 0.000 1.201 100 V CA 1.160 63.465 62.300 0.009 0.000 1.166 100 V CB -1.043 30.871 31.823 0.152 0.000 0.825 100 V HN 0.420 nan 8.190 nan 0.000 0.484 101 R N 0.239 120.777 120.500 0.063 0.000 2.275 101 R HA 0.128 4.471 4.340 0.005 0.000 0.199 101 R C 0.232 176.558 176.300 0.043 0.000 0.989 101 R CA 0.335 56.475 56.100 0.067 0.000 1.016 101 R CB -0.059 30.307 30.300 0.110 0.000 0.918 101 R HN 0.530 nan 8.270 nan 0.000 0.473 102 D N 0.087 120.511 120.400 0.041 0.000 2.329 102 D HA 0.057 4.699 4.640 0.005 0.000 0.246 102 D C -1.274 175.024 176.300 -0.003 0.000 1.111 102 D CA -1.864 52.165 54.000 0.049 0.000 0.941 102 D CB 1.032 41.895 40.800 0.105 0.000 1.169 102 D HN -0.155 nan 8.370 nan 0.000 0.441 103 P HA -0.221 nan 4.420 nan 0.000 0.217 103 P C 1.016 178.291 177.300 -0.042 0.000 1.148 103 P CA 1.239 64.323 63.100 -0.026 0.000 0.828 103 P CB 0.364 32.053 31.700 -0.019 0.000 0.783 104 Q N -0.600 119.171 119.800 -0.048 0.000 2.170 104 Q HA 0.000 4.343 4.340 0.005 0.000 0.203 104 Q C 1.406 177.346 176.000 -0.099 0.000 0.976 104 Q CA 1.122 56.887 55.803 -0.063 0.000 0.858 104 Q CB -0.428 28.269 28.738 -0.067 0.000 0.907 104 Q HN 0.282 nan 8.270 nan 0.000 0.433 105 G N 0.673 109.405 108.800 -0.114 0.000 2.528 105 G HA2 -0.370 3.593 3.960 0.005 0.000 0.262 105 G HA3 -0.370 3.593 3.960 0.005 0.000 0.262 105 G C 0.423 175.201 174.900 -0.204 0.000 1.200 105 G CA 0.104 45.108 45.100 -0.159 0.000 0.951 105 G HN 0.376 nan 8.290 nan 0.000 0.566 106 I N 1.655 121.996 120.570 -0.380 0.000 2.756 106 I HA 0.059 4.231 4.170 0.005 0.000 0.262 106 I C 2.568 178.486 176.117 -0.331 0.000 1.225 106 I CA 1.679 62.664 61.300 -0.525 0.000 1.472 106 I CB -0.207 37.016 38.000 -1.295 0.000 1.094 106 I HN 0.478 nan 8.210 nan 0.000 0.454 107 R N 0.185 120.539 120.500 -0.243 0.000 2.316 107 R HA 0.036 4.379 4.340 0.005 0.000 0.202 107 R C 2.177 178.520 176.300 0.072 0.000 1.029 107 R CA 0.722 56.847 56.100 0.043 0.000 1.018 107 R CB -0.350 29.986 30.300 0.061 0.000 0.888 107 R HN 0.431 nan 8.270 nan 0.000 0.471 108 A N 0.517 123.309 122.820 -0.047 0.000 2.070 108 A HA -0.119 4.203 4.320 0.005 0.000 0.220 108 A C 0.310 177.814 177.584 -0.134 0.000 1.159 108 A CA 0.576 52.504 52.037 -0.183 0.000 0.656 108 A CB -0.108 18.616 19.000 -0.461 0.000 0.800 108 A HN 0.291 nan 8.150 nan 0.000 0.453 109 W N 0.094 121.427 121.300 0.056 0.000 2.283 109 W HA 0.382 5.045 4.660 0.004 0.000 0.317 109 W C 0.642 177.258 176.519 0.162 0.000 1.042 109 W CA -0.899 56.519 57.345 0.121 0.000 1.348 109 W CB 1.071 30.616 29.460 0.140 0.000 1.216 109 W HN -0.037 nan 8.180 nan 0.000 0.404 110 V N 3.807 123.901 119.914 0.299 0.000 2.324 110 V HA -0.362 3.761 4.120 0.005 0.000 0.250 110 V C 2.378 178.589 176.094 0.194 0.000 1.060 110 V CA 2.706 65.130 62.300 0.206 0.000 1.042 110 V CB -1.058 30.842 31.823 0.128 0.000 0.650 110 V HN 0.719 nan 8.190 nan 0.000 0.450 111 A N -1.005 121.949 122.820 0.223 0.000 1.986 111 A HA -0.315 4.008 4.320 0.005 0.000 0.220 111 A C 1.935 179.577 177.584 0.095 0.000 1.171 111 A CA 2.166 54.285 52.037 0.137 0.000 0.640 111 A CB -0.940 18.175 19.000 0.191 0.000 0.811 111 A HN 0.778 nan 8.150 nan 0.000 0.451 112 W N 0.551 121.890 121.300 0.065 0.000 2.358 112 W HA -0.172 4.491 4.660 0.005 0.000 0.303 112 W C 2.272 178.776 176.519 -0.024 0.000 1.208 112 W CA 1.937 59.286 57.345 0.007 0.000 1.274 112 W CB -0.152 29.324 29.460 0.028 0.000 1.138 112 W HN 0.264 nan 8.180 nan 0.000 0.515 113 R N 0.148 120.687 120.500 0.065 0.000 2.081 113 R HA -0.170 4.173 4.340 0.005 0.000 0.235 113 R C 1.982 178.140 176.300 -0.238 0.000 1.131 113 R CA 1.933 57.968 56.100 -0.108 0.000 0.960 113 R CB -0.712 29.641 30.300 0.088 0.000 0.856 113 R HN 0.165 nan 8.270 nan 0.000 0.436 114 N N 0.381 118.975 118.700 -0.176 0.000 2.142 114 N HA -0.123 4.620 4.740 0.005 0.000 0.186 114 N C 1.187 176.499 175.510 -0.330 0.000 1.023 114 N CA 1.355 54.279 53.050 -0.211 0.000 0.852 114 N CB -0.005 38.383 38.487 -0.165 0.000 0.998 114 N HN 0.334 nan 8.380 nan 0.000 0.424 115 R N -1.258 118.978 120.500 -0.440 0.000 2.509 115 R HA 0.392 4.735 4.340 0.005 0.000 0.297 115 R C 0.505 176.524 176.300 -0.469 0.000 0.951 115 R CA 0.047 55.807 56.100 -0.567 0.000 1.103 115 R CB -0.250 29.402 30.300 -1.079 0.000 1.283 115 R HN 0.152 nan 8.270 nan 0.000 0.534 116 c N 0.117 118.358 118.600 -0.599 0.000 2.683 116 c HA 0.153 4.725 4.570 0.005 0.000 0.491 116 c C 1.082 174.700 174.090 -0.786 0.000 1.342 116 c CA -0.106 55.843 56.329 -0.634 0.000 2.476 116 c CB 0.186 42.214 42.510 -0.803 0.000 3.150 116 c HN 0.504 nan 8.230 nan 0.000 0.551 117 Q N 2.222 121.262 119.800 -1.266 0.000 2.286 117 Q HA 0.026 4.368 4.340 0.005 0.000 0.290 117 Q C -0.242 175.515 176.000 -0.405 0.000 1.049 117 Q CA 0.912 56.119 55.803 -0.994 0.000 0.923 117 Q CB -0.144 28.006 28.738 -0.980 0.000 1.183 117 Q HN 0.675 nan 8.270 nan 0.000 0.383 118 N N 2.248 120.822 118.700 -0.210 0.000 2.738 118 N HA -0.238 4.505 4.740 0.005 0.000 0.249 118 N C -1.257 174.195 175.510 -0.097 0.000 1.047 118 N CA 0.683 53.670 53.050 -0.106 0.000 0.707 118 N CB -0.520 37.913 38.487 -0.089 0.000 0.937 118 N HN 0.585 nan 8.380 nan 0.000 0.545 119 R N -0.394 120.055 120.500 -0.084 0.000 2.817 119 R HA 0.315 4.658 4.340 0.005 0.000 0.268 119 R C -1.289 175.017 176.300 0.011 0.000 1.027 119 R CA -0.956 55.117 56.100 -0.044 0.000 0.928 119 R CB 0.978 31.243 30.300 -0.059 0.000 1.228 119 R HN -0.006 nan 8.270 nan 0.000 0.469 120 D N 1.663 122.079 120.400 0.027 0.000 2.352 120 D HA 0.088 4.731 4.640 0.005 0.000 0.245 120 D C 0.646 177.005 176.300 0.098 0.000 1.224 120 D CA -0.139 53.889 54.000 0.047 0.000 0.879 120 D CB 1.270 42.084 40.800 0.024 0.000 1.057 120 D HN 0.377 nan 8.370 nan 0.000 0.491 121 V N 1.958 121.965 119.914 0.156 0.000 3.542 121 V HA 0.244 4.367 4.120 0.005 0.000 0.296 121 V C 1.872 178.131 176.094 0.276 0.000 1.364 121 V CA -0.146 62.348 62.300 0.322 0.000 1.118 121 V CB -0.331 31.703 31.823 0.351 0.000 0.972 121 V HN 0.325 nan 8.190 nan 0.000 0.430 122 R N 1.802 122.382 120.500 0.134 0.000 2.127 122 R HA -0.196 4.147 4.340 0.005 0.000 0.238 122 R C 2.430 178.764 176.300 0.058 0.000 1.134 122 R CA 2.050 58.209 56.100 0.098 0.000 0.975 122 R CB -0.346 29.988 30.300 0.056 0.000 0.865 122 R HN 0.886 nan 8.270 nan 0.000 0.447 123 Q N -0.293 119.485 119.800 -0.037 0.000 2.248 123 Q HA -0.231 4.112 4.340 0.005 0.000 0.208 123 Q C 1.089 176.986 176.000 -0.172 0.000 0.984 123 Q CA 1.756 57.466 55.803 -0.156 0.000 0.875 123 Q CB -0.502 28.060 28.738 -0.295 0.000 0.910 123 Q HN 0.457 nan 8.270 nan 0.000 0.433 124 Y N 1.036 121.390 120.300 0.090 0.000 2.439 124 Y HA -0.029 4.523 4.550 0.004 0.000 0.292 124 Y C 2.160 178.102 175.900 0.069 0.000 1.130 124 Y CA 1.043 59.204 58.100 0.103 0.000 1.254 124 Y CB 0.421 38.968 38.460 0.145 0.000 1.000 124 Y HN 0.231 nan 8.280 nan 0.000 0.554 125 V N -3.400 116.620 119.914 0.177 0.000 3.346 125 V HA 0.275 4.398 4.120 0.005 0.000 0.309 125 V C 0.073 176.205 176.094 0.064 0.000 1.457 125 V CA -0.485 61.880 62.300 0.109 0.000 1.069 125 V CB -0.171 31.720 31.823 0.113 0.000 0.944 125 V HN -0.091 nan 8.190 nan 0.000 0.449 126 Q N 1.833 121.661 119.800 0.047 0.000 2.289 126 Q HA 0.532 4.874 4.340 0.005 0.000 0.273 126 Q C 1.381 177.393 176.000 0.019 0.000 1.029 126 Q CA 1.691 57.510 55.803 0.027 0.000 0.896 126 Q CB 0.664 29.408 28.738 0.011 0.000 1.182 126 Q HN 1.000 nan 8.270 nan 0.000 0.385 127 G N 1.886 110.697 108.800 0.017 0.000 2.184 127 G HA2 -0.333 3.630 3.960 0.005 0.000 0.264 127 G HA3 -0.333 3.630 3.960 0.005 0.000 0.264 127 G C 0.828 175.735 174.900 0.012 0.000 0.975 127 G CA 0.346 45.453 45.100 0.013 0.000 0.642 127 G HN 0.710 nan 8.290 nan 0.000 0.536 128 c N 0.524 119.134 118.600 0.016 0.000 2.539 128 c HA 0.500 5.073 4.570 0.005 0.000 0.268 128 c C 2.382 176.479 174.090 0.012 0.000 1.395 128 c CA 0.697 57.033 56.329 0.012 0.000 1.757 128 c CB -0.993 41.525 42.510 0.013 0.000 1.851 128 c HN 2.084 nan 8.230 nan 0.000 0.545 129 G N 0.714 109.523 108.800 0.016 0.000 2.221 129 G HA2 0.085 4.047 3.960 0.005 0.000 0.265 129 G HA3 0.085 4.047 3.960 0.005 0.000 0.265 129 G C -0.051 174.858 174.900 0.016 0.000 1.041 129 G CA 0.479 45.588 45.100 0.015 0.000 0.807 129 G HN 0.978 nan 8.290 nan 0.000 0.502 130 A N 0.000 122.833 122.820 0.021 0.000 2.254 130 A HA 0.000 4.323 4.320 0.005 0.000 0.244 130 A CA 0.000 52.051 52.037 0.023 0.000 0.836 130 A CB 0.000 19.011 19.000 0.019 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486