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 2d5k_1_C DATA FIRST_RESID 2 DATA SEQUENCE ASNQQDVVKE LNQQVANWTV AYTKLHNFHW YVKGPNFFSL HVKFEELYNE DATA SEQUENCE ASQYVDELAE RILAVGGNPV GTLTECLEQS IVKEAAKGYS AEQMVEELSQ DATA SEQUENCE DFTNISKQLE NAIEIAGNAG DDVSEDMFIG MQTSVDKHNW MFKSYLS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 S N 0.215 115.922 115.700 0.011 0.000 2.548 3 S HA 0.747 5.216 4.470 -0.000 0.000 0.286 3 S C -0.505 174.106 174.600 0.018 0.000 1.098 3 S CA -0.531 57.678 58.200 0.015 0.000 0.930 3 S CB 1.657 64.868 63.200 0.019 0.000 1.070 3 S HN 1.138 nan 8.310 nan 0.000 0.480 4 N N 0.473 119.185 118.700 0.020 0.000 2.653 4 N HA 0.391 5.131 4.740 -0.000 0.000 0.294 4 N C 0.592 176.118 175.510 0.027 0.000 1.305 4 N CA -0.880 52.182 53.050 0.020 0.000 0.827 4 N CB 0.142 38.638 38.487 0.015 0.000 1.415 4 N HN 0.382 nan 8.380 nan 0.000 0.546 5 Q N -0.770 119.044 119.800 0.023 0.000 2.135 5 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 5 Q C 1.702 177.720 176.000 0.030 0.000 0.981 5 Q CA 1.888 57.707 55.803 0.026 0.000 0.856 5 Q CB -0.290 28.458 28.738 0.017 0.000 0.902 5 Q HN 0.735 nan 8.270 nan 0.000 0.425 6 Q N 0.132 119.947 119.800 0.025 0.000 2.124 6 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 6 Q C 1.188 177.208 176.000 0.033 0.000 0.977 6 Q CA 1.956 57.774 55.803 0.026 0.000 0.850 6 Q CB -0.260 28.489 28.738 0.018 0.000 0.901 6 Q HN 0.469 nan 8.270 nan 0.000 0.429 7 D N -0.985 119.435 120.400 0.033 0.000 2.144 7 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 7 D C 1.786 178.121 176.300 0.058 0.000 0.984 7 D CA 1.275 55.296 54.000 0.035 0.000 0.834 7 D CB -0.007 40.809 40.800 0.027 0.000 0.955 7 D HN 0.181 nan 8.370 nan 0.000 0.465 8 V N 0.712 120.672 119.914 0.078 0.000 2.358 8 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 8 V C 2.675 178.856 176.094 0.144 0.000 1.047 8 V CA 0.826 63.209 62.300 0.138 0.000 1.035 8 V CB -0.378 31.520 31.823 0.125 0.000 0.658 8 V HN 0.044 nan 8.190 nan 0.000 0.452 9 V N 0.315 120.280 119.914 0.086 0.000 2.392 9 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 9 V C 2.458 178.600 176.094 0.081 0.000 1.059 9 V CA 2.418 64.761 62.300 0.072 0.000 1.051 9 V CB -0.685 31.163 31.823 0.042 0.000 0.658 9 V HN 0.606 nan 8.190 nan 0.000 0.455 10 K N -0.155 120.285 120.400 0.068 0.000 2.057 10 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 10 K C 2.137 178.779 176.600 0.069 0.000 1.049 10 K CA 1.581 57.899 56.287 0.053 0.000 0.931 10 K CB -0.092 32.426 32.500 0.031 0.000 0.714 10 K HN 0.382 nan 8.250 nan 0.000 0.440 11 E N 0.991 121.247 120.200 0.093 0.000 2.077 11 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 11 E C 2.167 178.913 176.600 0.245 0.000 0.989 11 E CA 0.936 57.386 56.400 0.083 0.000 0.800 11 E CB -0.202 29.503 29.700 0.009 0.000 0.746 11 E HN 0.377 nan 8.360 nan 0.000 0.452 12 L N 1.168 122.600 121.223 0.349 0.000 2.017 12 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 12 L C 2.193 179.174 176.870 0.185 0.000 1.073 12 L CA 0.958 55.981 54.840 0.305 0.000 0.745 12 L CB -0.433 41.708 42.059 0.136 0.000 0.894 12 L HN 0.072 nan 8.230 nan 0.000 0.432 13 N N -0.290 118.483 118.700 0.122 0.000 2.223 13 N HA -0.218 4.521 4.740 -0.000 0.000 0.185 13 N C 1.857 177.416 175.510 0.081 0.000 1.016 13 N CA 0.990 54.091 53.050 0.085 0.000 0.863 13 N CB -0.100 38.420 38.487 0.056 0.000 0.983 13 N HN 0.297 nan 8.380 nan 0.000 0.429 14 Q N 0.966 120.811 119.800 0.076 0.000 2.096 14 Q HA -0.114 4.225 4.340 -0.000 0.000 0.204 14 Q C 1.640 177.679 176.000 0.065 0.000 0.982 14 Q CA 1.550 57.378 55.803 0.043 0.000 0.850 14 Q CB -0.104 28.641 28.738 0.011 0.000 0.901 14 Q HN 0.212 nan 8.270 nan 0.000 0.422 15 Q N -0.750 119.138 119.800 0.146 0.000 2.123 15 Q HA -0.009 4.331 4.340 -0.000 0.000 0.199 15 Q C 2.257 178.444 176.000 0.312 0.000 0.966 15 Q CA 1.181 57.139 55.803 0.258 0.000 0.845 15 Q CB -0.365 28.589 28.738 0.360 0.000 0.907 15 Q HN 0.321 nan 8.270 nan 0.000 0.439 16 V N 1.419 121.458 119.914 0.210 0.000 2.332 16 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 16 V C 2.344 178.520 176.094 0.138 0.000 1.055 16 V CA 1.843 64.248 62.300 0.174 0.000 1.038 16 V CB -1.042 30.842 31.823 0.102 0.000 0.651 16 V HN 0.323 nan 8.190 nan 0.000 0.450 17 A N 0.300 123.170 122.820 0.084 0.000 1.873 17 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 17 A C 2.083 179.663 177.584 -0.005 0.000 1.186 17 A CA 1.969 54.026 52.037 0.033 0.000 0.616 17 A CB -0.700 18.306 19.000 0.011 0.000 0.823 17 A HN 0.578 nan 8.150 nan 0.000 0.442 18 N N -0.638 118.029 118.700 -0.055 0.000 2.036 18 N HA -0.210 4.529 4.740 -0.000 0.000 0.195 18 N C 1.440 176.757 175.510 -0.321 0.000 1.037 18 N CA 1.744 54.645 53.050 -0.249 0.000 0.855 18 N CB -0.653 37.578 38.487 -0.427 0.000 1.033 18 N HN 0.765 nan 8.380 nan 0.000 0.423 19 W N 0.945 122.254 121.300 0.015 0.000 2.519 19 W HA 0.052 4.712 4.660 0.000 0.000 0.266 19 W C 2.260 178.828 176.519 0.080 0.000 1.253 19 W CA 0.523 57.901 57.345 0.056 0.000 1.274 19 W CB -0.542 28.967 29.460 0.082 0.000 1.114 19 W HN -0.012 nan 8.180 nan 0.000 0.596 20 T N 0.080 114.748 114.554 0.189 0.000 2.812 20 T HA -0.150 4.200 4.350 -0.000 0.000 0.264 20 T C 1.892 176.656 174.700 0.108 0.000 1.042 20 T CA 1.460 63.632 62.100 0.120 0.000 1.140 20 T CB -0.511 68.389 68.868 0.055 0.000 0.870 20 T HN -0.121 nan 8.240 nan 0.000 0.445 21 V N 1.715 121.647 119.914 0.031 0.000 2.379 21 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 21 V C 2.878 178.946 176.094 -0.043 0.000 1.044 21 V CA 1.527 63.815 62.300 -0.020 0.000 1.036 21 V CB -1.135 30.646 31.823 -0.069 0.000 0.664 21 V HN 0.492 nan 8.190 nan 0.000 0.453 22 A N -0.846 121.938 122.820 -0.060 0.000 1.972 22 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 22 A C 2.142 179.760 177.584 0.058 0.000 1.169 22 A CA 1.954 53.943 52.037 -0.081 0.000 0.635 22 A CB -0.772 18.118 19.000 -0.185 0.000 0.810 22 A HN 0.636 nan 8.150 nan 0.000 0.446 23 Y N 1.094 121.432 120.300 0.063 0.000 2.128 23 Y HA -0.214 4.335 4.550 -0.000 0.000 0.284 23 Y C 2.633 178.535 175.900 0.003 0.000 1.154 23 Y CA 2.415 60.576 58.100 0.102 0.000 1.149 23 Y CB -0.603 37.910 38.460 0.088 0.000 0.976 23 Y HN 0.299 nan 8.280 nan 0.000 0.505 24 T N -0.017 114.518 114.554 -0.032 0.000 2.857 24 T HA -0.132 4.217 4.350 -0.000 0.000 0.266 24 T C 1.833 176.363 174.700 -0.284 0.000 1.048 24 T CA 1.467 63.447 62.100 -0.200 0.000 1.139 24 T CB -0.196 68.623 68.868 -0.082 0.000 0.874 24 T HN 0.252 nan 8.240 nan 0.000 0.455 25 K N 0.788 121.006 120.400 -0.303 0.000 2.097 25 K HA 0.051 4.371 4.320 -0.000 0.000 0.206 25 K C 2.058 178.201 176.600 -0.762 0.000 1.049 25 K CA 0.942 56.900 56.287 -0.548 0.000 0.933 25 K CB -0.235 31.905 32.500 -0.601 0.000 0.717 25 K HN 0.268 nan 8.250 nan 0.000 0.442 26 L N -0.177 120.750 121.223 -0.495 0.000 2.141 26 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 26 L C 2.079 178.738 176.870 -0.353 0.000 1.094 26 L CA 1.139 55.746 54.840 -0.389 0.000 0.763 26 L CB -0.354 41.662 42.059 -0.071 0.000 0.908 26 L HN 0.292 nan 8.230 nan 0.000 0.437 27 H N -0.878 117.804 119.070 -0.646 0.000 2.357 27 H HA -0.138 4.417 4.556 -0.000 0.000 0.301 27 H C 2.230 176.865 175.328 -1.155 0.000 1.082 27 H CA 1.600 57.001 56.048 -1.077 0.000 1.342 27 H CB -0.047 28.830 29.762 -1.475 0.000 1.389 27 H HN 0.226 nan 8.280 nan 0.000 0.511 28 N N 0.347 118.702 118.700 -0.576 0.000 2.069 28 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 28 N C 1.488 177.176 175.510 0.298 0.000 1.031 28 N CA 1.346 54.397 53.050 0.002 0.000 0.852 28 N CB -0.221 38.308 38.487 0.069 0.000 1.018 28 N HN 0.171 nan 8.380 nan 0.000 0.423 29 F N 0.999 120.845 119.950 -0.174 0.000 2.186 29 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 29 F C 2.563 178.371 175.800 0.013 0.000 1.090 29 F CA 0.935 58.778 58.000 -0.262 0.000 1.307 29 F CB -1.579 36.846 39.000 -0.958 0.000 1.019 29 F HN 0.332 nan 8.300 nan 0.000 0.489 30 H N -1.033 118.086 119.070 0.082 0.000 2.387 30 H HA -0.202 4.354 4.556 -0.000 0.000 0.299 30 H C 1.932 177.479 175.328 0.364 0.000 1.090 30 H CA 2.391 58.556 56.048 0.196 0.000 1.332 30 H CB -0.292 29.408 29.762 -0.103 0.000 1.386 30 H HN 0.067 nan 8.280 nan 0.000 0.516 31 W N -0.539 120.878 121.300 0.196 0.000 2.481 31 W HA -0.003 4.657 4.660 -0.001 0.000 0.293 31 W C 1.370 177.862 176.519 -0.046 0.000 1.201 31 W CA 0.468 57.802 57.345 -0.019 0.000 1.328 31 W CB -1.089 28.256 29.460 -0.191 0.000 1.112 31 W HN 0.280 nan 8.180 nan 0.000 0.546 32 Y N -0.234 120.330 120.300 0.440 0.000 2.482 32 Y HA 0.160 4.710 4.550 -0.000 0.000 0.270 32 Y C 1.205 177.253 175.900 0.246 0.000 1.152 32 Y CA -0.364 57.919 58.100 0.306 0.000 1.292 32 Y CB -0.747 37.883 38.460 0.283 0.000 1.070 32 Y HN -0.437 nan 8.280 nan 0.000 0.528 33 V N 2.619 122.779 119.914 0.410 0.000 2.673 33 V HA 0.069 4.189 4.120 -0.000 0.000 0.303 33 V C -0.149 176.155 176.094 0.350 0.000 1.046 33 V CA -0.020 62.477 62.300 0.328 0.000 1.126 33 V CB 0.333 32.362 31.823 0.345 0.000 0.934 33 V HN 0.100 nan 8.190 nan 0.000 0.487 34 K N 4.252 124.787 120.400 0.226 0.000 2.433 34 K HA 0.855 5.175 4.320 -0.000 0.000 0.252 34 K C -0.005 176.666 176.600 0.118 0.000 1.015 34 K CA 0.138 56.514 56.287 0.149 0.000 0.860 34 K CB 1.683 34.233 32.500 0.082 0.000 1.359 34 K HN 1.373 nan 8.250 nan 0.000 0.452 35 G N 0.544 109.381 108.800 0.061 0.000 2.603 35 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 35 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 35 G C -2.285 172.655 174.900 0.068 0.000 1.286 35 G CA -0.818 44.316 45.100 0.058 0.000 0.871 35 G HN 0.337 nan 8.290 nan 0.000 0.568 36 P HA -0.036 nan 4.420 nan 0.000 0.220 36 P C 1.169 178.540 177.300 0.118 0.000 1.144 36 P CA 1.336 64.487 63.100 0.084 0.000 0.800 36 P CB 0.060 31.799 31.700 0.064 0.000 0.772 37 N N -1.830 116.938 118.700 0.115 0.000 2.251 37 N HA 0.060 4.800 4.740 -0.000 0.000 0.217 37 N C 1.004 176.544 175.510 0.050 0.000 1.124 37 N CA -0.187 52.932 53.050 0.115 0.000 0.843 37 N CB -0.399 38.187 38.487 0.165 0.000 1.024 37 N HN 0.150 nan 8.380 nan 0.000 0.501 38 F N 1.361 121.239 119.950 -0.118 0.000 2.091 38 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 38 F C 1.541 177.197 175.800 -0.239 0.000 1.103 38 F CA 1.636 59.487 58.000 -0.249 0.000 1.228 38 F CB -0.275 38.433 39.000 -0.487 0.000 0.984 38 F HN -0.126 nan 8.300 nan 0.000 0.477 39 F N 0.321 120.253 119.950 -0.029 0.000 2.134 39 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 39 F C 2.768 178.469 175.800 -0.166 0.000 1.097 39 F CA 1.621 59.552 58.000 -0.114 0.000 1.264 39 F CB -1.449 37.593 39.000 0.070 0.000 1.001 39 F HN -0.081 nan 8.300 nan 0.000 0.479 40 S N 0.307 116.029 115.700 0.037 0.000 2.355 40 S HA -0.103 4.366 4.470 -0.000 0.000 0.222 40 S C 2.182 176.635 174.600 -0.245 0.000 1.031 40 S CA 1.060 59.225 58.200 -0.058 0.000 0.993 40 S CB -0.547 62.645 63.200 -0.013 0.000 0.859 40 S HN 0.247 nan 8.310 nan 0.000 0.453 41 L N 0.442 121.442 121.223 -0.371 0.000 2.093 41 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 41 L C 2.475 178.880 176.870 -0.774 0.000 1.085 41 L CA 1.516 55.895 54.840 -0.768 0.000 0.755 41 L CB -0.711 40.909 42.059 -0.732 0.000 0.904 41 L HN 0.376 nan 8.230 nan 0.000 0.435 42 H N 0.016 118.709 119.070 -0.629 0.000 2.319 42 H HA -0.169 4.386 4.556 -0.000 0.000 0.297 42 H C 2.024 177.270 175.328 -0.137 0.000 1.097 42 H CA 2.148 57.915 56.048 -0.468 0.000 1.285 42 H CB -0.055 29.125 29.762 -0.970 0.000 1.368 42 H HN 0.019 nan 8.280 nan 0.000 0.495 43 V N 0.171 119.952 119.914 -0.221 0.000 2.407 43 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 43 V C 2.430 178.362 176.094 -0.270 0.000 1.041 43 V CA 1.814 63.991 62.300 -0.205 0.000 1.040 43 V CB -0.455 31.315 31.823 -0.089 0.000 0.671 43 V HN 0.277 nan 8.190 nan 0.000 0.455 44 K N 0.495 120.700 120.400 -0.325 0.000 2.063 44 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 44 K C 1.748 178.197 176.600 -0.250 0.000 1.048 44 K CA 1.810 57.909 56.287 -0.313 0.000 0.928 44 K CB -0.507 31.755 32.500 -0.397 0.000 0.713 44 K HN 0.339 nan 8.250 nan 0.000 0.442 45 F N 1.111 120.926 119.950 -0.225 0.000 2.234 45 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 45 F C 2.269 177.703 175.800 -0.609 0.000 1.087 45 F CA 1.192 59.039 58.000 -0.256 0.000 1.340 45 F CB -0.747 38.187 39.000 -0.110 0.000 1.031 45 F HN 0.300 nan 8.300 nan 0.000 0.500 46 E N 0.540 120.320 120.200 -0.699 0.000 2.072 46 E HA -0.177 4.172 4.350 -0.000 0.000 0.190 46 E C 1.906 177.866 176.600 -1.067 0.000 0.982 46 E CA 1.199 56.643 56.400 -1.593 0.000 0.803 46 E CB -0.030 29.024 29.700 -1.078 0.000 0.755 46 E HN 0.463 nan 8.360 nan 0.000 0.453 47 E N 0.506 120.397 120.200 -0.515 0.000 2.118 47 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 47 E C 2.270 178.744 176.600 -0.211 0.000 0.992 47 E CA 1.030 57.258 56.400 -0.286 0.000 0.804 47 E CB -0.074 29.526 29.700 -0.167 0.000 0.741 47 E HN 0.346 nan 8.360 nan 0.000 0.458 48 L N 0.548 121.658 121.223 -0.189 0.000 2.056 48 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 48 L C 2.672 179.611 176.870 0.114 0.000 1.078 48 L CA 1.134 55.969 54.840 -0.008 0.000 0.749 48 L CB -0.571 41.557 42.059 0.114 0.000 0.901 48 L HN 0.298 nan 8.230 nan 0.000 0.433 49 Y N -1.397 118.902 120.300 -0.002 0.000 2.439 49 Y HA 0.012 4.562 4.550 -0.000 0.000 0.292 49 Y C 2.146 178.157 175.900 0.185 0.000 1.130 49 Y CA 0.217 58.344 58.100 0.045 0.000 1.254 49 Y CB -1.232 37.018 38.460 -0.350 0.000 1.000 49 Y HN 0.092 nan 8.280 nan 0.000 0.554 50 N N 1.130 119.946 118.700 0.192 0.000 2.188 50 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 50 N C 1.808 177.377 175.510 0.099 0.000 1.018 50 N CA 1.568 54.734 53.050 0.194 0.000 0.858 50 N CB -0.315 38.180 38.487 0.013 0.000 0.989 50 N HN 0.731 nan 8.380 nan 0.000 0.426 51 E N 0.627 120.850 120.200 0.038 0.000 2.107 51 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 51 E C 1.791 178.337 176.600 -0.090 0.000 0.982 51 E CA 0.836 57.187 56.400 -0.082 0.000 0.809 51 E CB 0.019 29.709 29.700 -0.017 0.000 0.756 51 E HN 0.287 nan 8.360 nan 0.000 0.459 52 A N 0.957 123.876 122.820 0.165 0.000 1.902 52 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 52 A C 2.366 180.068 177.584 0.196 0.000 1.181 52 A CA 2.100 54.309 52.037 0.286 0.000 0.623 52 A CB -0.883 18.515 19.000 0.664 0.000 0.818 52 A HN 0.463 nan 8.150 nan 0.000 0.443 53 S N -0.894 114.920 115.700 0.190 0.000 2.399 53 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 53 S C 1.896 176.464 174.600 -0.053 0.000 1.022 53 S CA 1.338 59.534 58.200 -0.007 0.000 0.983 53 S CB -0.418 62.769 63.200 -0.023 0.000 0.803 53 S HN 0.558 nan 8.310 nan 0.000 0.480 54 Q N 0.233 119.970 119.800 -0.105 0.000 2.079 54 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 54 Q C 1.940 177.817 176.000 -0.205 0.000 0.974 54 Q CA 1.417 57.103 55.803 -0.195 0.000 0.840 54 Q CB -0.611 27.940 28.738 -0.312 0.000 0.898 54 Q HN 0.703 nan 8.270 nan 0.000 0.430 55 Y N 0.375 120.573 120.300 -0.170 0.000 2.181 55 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 55 Y C 2.538 178.357 175.900 -0.135 0.000 1.146 55 Y CA 0.490 58.447 58.100 -0.238 0.000 1.164 55 Y CB -0.798 37.337 38.460 -0.542 0.000 0.982 55 Y HN -0.146 nan 8.280 nan 0.000 0.515 56 V N 0.160 120.123 119.914 0.082 0.000 2.287 56 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 56 V C 2.074 178.180 176.094 0.020 0.000 1.053 56 V CA 2.364 64.708 62.300 0.072 0.000 1.027 56 V CB -0.624 31.224 31.823 0.041 0.000 0.646 56 V HN 0.318 nan 8.190 nan 0.000 0.447 57 D N -0.565 119.825 120.400 -0.017 0.000 2.117 57 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 57 D C 2.240 178.525 176.300 -0.025 0.000 0.982 57 D CA 1.442 55.424 54.000 -0.029 0.000 0.828 57 D CB -0.085 40.686 40.800 -0.047 0.000 0.967 57 D HN 0.560 nan 8.370 nan 0.000 0.464 58 E N -0.180 120.005 120.200 -0.026 0.000 2.031 58 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 58 E C 2.251 178.835 176.600 -0.026 0.000 0.994 58 E CA 0.857 57.240 56.400 -0.027 0.000 0.800 58 E CB -0.149 29.541 29.700 -0.018 0.000 0.752 58 E HN 0.332 nan 8.360 nan 0.000 0.447 59 L N 0.332 121.552 121.223 -0.005 0.000 2.093 59 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 59 L C 2.726 179.589 176.870 -0.012 0.000 1.085 59 L CA 0.856 55.682 54.840 -0.025 0.000 0.755 59 L CB -0.507 41.564 42.059 0.019 0.000 0.904 59 L HN 0.220 nan 8.230 nan 0.000 0.435 60 A N 0.143 122.965 122.820 0.004 0.000 1.902 60 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 60 A C 2.130 179.707 177.584 -0.011 0.000 1.181 60 A CA 1.450 53.489 52.037 0.003 0.000 0.623 60 A CB -0.352 18.651 19.000 0.004 0.000 0.818 60 A HN 0.448 nan 8.150 nan 0.000 0.443 61 E N -1.034 119.155 120.200 -0.020 0.000 2.347 61 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 61 E C 2.122 178.704 176.600 -0.030 0.000 1.008 61 E CA 0.765 57.150 56.400 -0.024 0.000 0.852 61 E CB -0.051 29.633 29.700 -0.026 0.000 0.783 61 E HN 0.463 nan 8.360 nan 0.000 0.505 62 R N 1.589 122.064 120.500 -0.042 0.000 2.090 62 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 62 R C 1.929 178.204 176.300 -0.041 0.000 1.110 62 R CA 1.023 57.089 56.100 -0.056 0.000 0.973 62 R CB -0.508 29.733 30.300 -0.098 0.000 0.869 62 R HN 0.120 nan 8.270 nan 0.000 0.440 63 I N 0.456 121.009 120.570 -0.028 0.000 2.208 63 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 63 I C 1.962 178.073 176.117 -0.009 0.000 1.097 63 I CA 1.324 62.617 61.300 -0.011 0.000 1.363 63 I CB -0.270 37.733 38.000 0.004 0.000 1.051 63 I HN 0.157 nan 8.210 nan 0.000 0.413 64 L N 0.478 121.694 121.223 -0.012 0.000 2.046 64 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 64 L C 2.789 179.652 176.870 -0.012 0.000 1.077 64 L CA 1.302 56.136 54.840 -0.010 0.000 0.747 64 L CB -0.746 41.306 42.059 -0.011 0.000 0.896 64 L HN 0.224 nan 8.230 nan 0.000 0.432 65 A N -0.082 122.727 122.820 -0.018 0.000 2.070 65 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 65 A C 1.956 179.530 177.584 -0.016 0.000 1.159 65 A CA 1.635 53.661 52.037 -0.019 0.000 0.656 65 A CB -0.623 18.361 19.000 -0.026 0.000 0.800 65 A HN 0.364 nan 8.150 nan 0.000 0.453 66 V N -4.504 115.401 119.914 -0.015 0.000 3.444 66 V HA 0.575 4.695 4.120 -0.000 0.000 0.308 66 V C 1.146 177.237 176.094 -0.004 0.000 1.371 66 V CA 0.489 62.783 62.300 -0.009 0.000 1.141 66 V CB -0.768 31.050 31.823 -0.009 0.000 1.037 66 V HN 1.371 nan 8.190 nan 0.000 0.433 67 G N -0.631 108.167 108.800 -0.004 0.000 2.143 67 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.249 67 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.249 67 G C 0.500 175.401 174.900 0.001 0.000 0.981 67 G CA 0.117 45.217 45.100 -0.001 0.000 0.665 67 G HN 1.349 nan 8.290 nan 0.000 0.528 68 G N -0.769 108.032 108.800 0.003 0.000 2.557 68 G HA2 0.578 4.537 3.960 -0.000 0.000 0.302 68 G HA3 0.578 4.537 3.960 -0.000 0.000 0.302 68 G C -0.369 174.534 174.900 0.006 0.000 1.311 68 G CA -0.656 44.448 45.100 0.007 0.000 1.030 68 G HN 0.380 nan 8.290 nan 0.000 0.509 69 N N 0.984 119.689 118.700 0.009 0.000 2.476 69 N HA 0.379 5.119 4.740 -0.000 0.000 0.257 69 N C -2.845 172.671 175.510 0.011 0.000 0.970 69 N CA -1.000 52.055 53.050 0.008 0.000 0.938 69 N CB 2.348 40.840 38.487 0.007 0.000 1.144 69 N HN 0.178 nan 8.380 nan 0.000 0.500 70 P HA 0.007 nan 4.420 nan 0.000 0.276 70 P C -0.295 177.013 177.300 0.014 0.000 1.230 70 P CA -0.536 62.573 63.100 0.015 0.000 0.776 70 P CB 0.666 32.372 31.700 0.010 0.000 0.888 71 V N 0.931 120.857 119.914 0.020 0.000 2.475 71 V HA 0.324 4.444 4.120 -0.000 0.000 0.292 71 V C 1.226 177.327 176.094 0.010 0.000 1.003 71 V CA 0.488 62.797 62.300 0.016 0.000 1.120 71 V CB -0.386 31.449 31.823 0.020 0.000 0.937 71 V HN 0.762 nan 8.190 nan 0.000 0.476 72 G N 3.401 112.204 108.800 0.005 0.000 3.899 72 G HA2 0.496 4.456 3.960 -0.000 0.000 0.293 72 G HA3 0.496 4.456 3.960 -0.000 0.000 0.293 72 G C 0.348 175.247 174.900 -0.002 0.000 1.054 72 G CA 0.421 45.521 45.100 -0.000 0.000 0.846 72 G HN 1.136 nan 8.290 nan 0.000 0.525 73 T N -2.782 111.773 114.554 0.001 0.000 2.903 73 T HA 0.472 4.822 4.350 -0.000 0.000 0.299 73 T C 1.098 175.799 174.700 0.002 0.000 1.093 73 T CA -0.728 61.373 62.100 0.001 0.000 1.002 73 T CB 1.746 70.615 68.868 0.002 0.000 1.127 73 T HN -0.140 nan 8.240 nan 0.000 0.488 74 L N 0.853 122.077 121.223 0.002 0.000 2.093 74 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 74 L C 2.954 179.825 176.870 0.003 0.000 1.085 74 L CA 1.341 56.183 54.840 0.004 0.000 0.755 74 L CB -0.911 41.152 42.059 0.006 0.000 0.904 74 L HN 0.823 nan 8.230 nan 0.000 0.435 75 T N -0.485 114.071 114.554 0.003 0.000 2.720 75 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 75 T C 1.740 176.441 174.700 0.001 0.000 1.037 75 T CA 1.570 63.672 62.100 0.002 0.000 1.144 75 T CB -0.153 68.717 68.868 0.002 0.000 0.864 75 T HN 0.410 nan 8.240 nan 0.000 0.444 76 E N -0.057 120.144 120.200 0.002 0.000 2.072 76 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 76 E C 2.532 179.133 176.600 0.002 0.000 0.985 76 E CA 1.083 57.485 56.400 0.003 0.000 0.801 76 E CB -0.232 29.471 29.700 0.005 0.000 0.750 76 E HN 0.460 nan 8.360 nan 0.000 0.452 77 C N 0.738 120.040 119.300 0.003 0.000 2.425 77 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 77 C C 2.561 177.546 174.990 -0.008 0.000 1.280 77 C CA 0.443 59.462 59.018 0.002 0.000 1.744 77 C CB -0.858 26.886 27.740 0.007 0.000 1.989 77 C HN 0.399 nan 8.230 nan 0.000 0.491 78 L N 0.524 121.742 121.223 -0.007 0.000 2.141 78 L HA -0.149 4.190 4.340 -0.000 0.000 0.209 78 L C 2.564 179.427 176.870 -0.013 0.000 1.094 78 L CA 1.462 56.294 54.840 -0.012 0.000 0.763 78 L CB -0.604 41.451 42.059 -0.007 0.000 0.908 78 L HN 0.486 nan 8.230 nan 0.000 0.437 79 E N -0.495 119.699 120.200 -0.009 0.000 2.112 79 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 79 E C 2.107 178.700 176.600 -0.011 0.000 0.979 79 E CA 0.859 57.254 56.400 -0.008 0.000 0.814 79 E CB 0.028 29.726 29.700 -0.004 0.000 0.762 79 E HN 0.581 nan 8.360 nan 0.000 0.460 80 Q N 0.494 120.287 119.800 -0.011 0.000 2.297 80 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 80 Q C 0.989 176.973 176.000 -0.027 0.000 0.931 80 Q CA -0.012 55.783 55.803 -0.014 0.000 0.885 80 Q CB 0.399 29.135 28.738 -0.004 0.000 0.991 80 Q HN -0.043 nan 8.270 nan 0.000 0.498 81 S N 1.087 116.766 115.700 -0.035 0.000 2.546 81 S HA 0.005 4.475 4.470 -0.000 0.000 0.290 81 S C 1.041 175.600 174.600 -0.070 0.000 1.290 81 S CA -0.293 57.870 58.200 -0.062 0.000 1.069 81 S CB 0.325 63.482 63.200 -0.072 0.000 0.846 81 S HN 0.395 nan 8.310 nan 0.000 0.495 82 I N 3.180 123.696 120.570 -0.091 0.000 3.728 82 I HA 0.338 4.508 4.170 -0.000 0.000 0.307 82 I C -0.169 175.889 176.117 -0.098 0.000 1.276 82 I CA -0.227 61.025 61.300 -0.081 0.000 1.285 82 I CB 0.149 38.102 38.000 -0.079 0.000 1.038 82 I HN 0.243 nan 8.210 nan 0.000 0.445 83 V N 3.850 123.682 119.914 -0.136 0.000 2.406 83 V HA 0.308 4.427 4.120 -0.000 0.000 0.272 83 V C 0.223 176.251 176.094 -0.111 0.000 1.043 83 V CA -0.452 61.756 62.300 -0.153 0.000 0.915 83 V CB 0.886 32.564 31.823 -0.243 0.000 0.988 83 V HN 0.180 nan 8.190 nan 0.000 0.466 84 K N 3.556 123.906 120.400 -0.083 0.000 2.087 84 K HA 0.459 4.779 4.320 -0.000 0.000 0.255 84 K C 0.247 176.805 176.600 -0.069 0.000 0.988 84 K CA -0.544 55.709 56.287 -0.056 0.000 0.915 84 K CB 1.226 33.714 32.500 -0.021 0.000 1.043 84 K HN 0.644 nan 8.250 nan 0.000 0.457 85 E N 0.630 120.802 120.200 -0.047 0.000 2.408 85 E HA 0.146 4.496 4.350 -0.000 0.000 0.259 85 E C -0.235 176.357 176.600 -0.013 0.000 1.110 85 E CA -0.261 56.108 56.400 -0.053 0.000 0.929 85 E CB 0.597 30.284 29.700 -0.021 0.000 0.971 85 E HN 0.560 nan 8.360 nan 0.000 0.438 86 A N 1.539 124.341 122.820 -0.030 0.000 2.477 86 A HA 0.395 4.714 4.320 -0.000 0.000 0.246 86 A C 0.298 178.030 177.584 0.247 0.000 1.078 86 A CA 0.237 52.353 52.037 0.132 0.000 0.770 86 A CB 0.376 19.418 19.000 0.071 0.000 1.011 86 A HN 0.669 nan 8.150 nan 0.000 0.494 87 A N 2.862 125.955 122.820 0.454 0.000 2.372 87 A HA 0.594 4.914 4.320 -0.000 0.000 0.271 87 A C 0.425 178.027 177.584 0.031 0.000 1.470 87 A CA -0.105 52.011 52.037 0.133 0.000 0.827 87 A CB 0.193 19.155 19.000 -0.064 0.000 1.405 87 A HN 0.789 nan 8.150 nan 0.000 0.536 88 K N -1.665 118.639 120.400 -0.159 0.000 2.207 88 K HA 0.536 4.856 4.320 -0.000 0.000 0.255 88 K C 0.294 176.731 176.600 -0.271 0.000 0.941 88 K CA 0.083 56.260 56.287 -0.183 0.000 0.825 88 K CB 1.592 34.007 32.500 -0.142 0.000 1.119 88 K HN 1.468 nan 8.250 nan 0.000 0.430 89 G N 1.292 109.967 108.800 -0.209 0.000 2.137 89 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.237 89 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.237 89 G C -0.610 174.196 174.900 -0.157 0.000 1.002 89 G CA -0.256 44.743 45.100 -0.167 0.000 0.702 89 G HN 0.470 nan 8.290 nan 0.000 0.515 90 Y N 1.973 122.219 120.300 -0.090 0.000 2.511 90 Y HA 0.386 4.936 4.550 -0.000 0.000 0.332 90 Y C 1.504 177.336 175.900 -0.114 0.000 1.177 90 Y CA 0.441 58.464 58.100 -0.128 0.000 1.422 90 Y CB 0.790 39.100 38.460 -0.249 0.000 1.271 90 Y HN 0.448 nan 8.280 nan 0.000 0.550 91 S N 1.362 117.112 115.700 0.083 0.000 2.669 91 S HA 0.556 5.025 4.470 -0.000 0.000 0.270 91 S C 1.191 175.796 174.600 0.008 0.000 1.225 91 S CA -0.472 57.754 58.200 0.044 0.000 0.991 91 S CB 1.449 64.672 63.200 0.038 0.000 0.987 91 S HN 0.826 nan 8.310 nan 0.000 0.552 92 A N 0.550 123.389 122.820 0.031 0.000 1.917 92 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 92 A C 2.125 179.708 177.584 -0.003 0.000 1.182 92 A CA 1.949 53.999 52.037 0.022 0.000 0.633 92 A CB -1.325 17.733 19.000 0.097 0.000 0.819 92 A HN 1.022 nan 8.150 nan 0.000 0.448 93 E N -0.386 119.855 120.200 0.069 0.000 2.077 93 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 93 E C 2.141 178.740 176.600 -0.001 0.000 0.989 93 E CA 1.447 57.904 56.400 0.094 0.000 0.800 93 E CB -0.184 29.574 29.700 0.097 0.000 0.746 93 E HN 0.781 nan 8.360 nan 0.000 0.452 94 Q N -0.354 119.442 119.800 -0.008 0.000 2.167 94 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 94 Q C 2.237 178.094 176.000 -0.238 0.000 0.970 94 Q CA 1.461 57.267 55.803 0.006 0.000 0.855 94 Q CB -0.040 28.828 28.738 0.217 0.000 0.911 94 Q HN 0.417 nan 8.270 nan 0.000 0.438 95 M N -0.282 119.036 119.600 -0.471 0.000 2.099 95 M HA -0.154 4.325 4.480 -0.000 0.000 0.262 95 M C 2.211 178.162 176.300 -0.582 0.000 1.067 95 M CA 1.165 55.861 55.300 -1.007 0.000 1.124 95 M CB -0.174 31.655 32.600 -1.286 0.000 1.353 95 M HN 0.051 nan 8.290 nan 0.000 0.410 96 V N 0.492 120.171 119.914 -0.392 0.000 2.427 96 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 96 V C 2.025 177.918 176.094 -0.335 0.000 1.051 96 V CA 1.797 63.837 62.300 -0.434 0.000 1.048 96 V CB -0.831 30.758 31.823 -0.390 0.000 0.666 96 V HN 0.478 nan 8.190 nan 0.000 0.456 97 E N 0.035 120.129 120.200 -0.177 0.000 2.077 97 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 97 E C 2.254 178.794 176.600 -0.099 0.000 0.989 97 E CA 1.556 57.906 56.400 -0.083 0.000 0.800 97 E CB -0.105 29.584 29.700 -0.020 0.000 0.746 97 E HN 0.716 nan 8.360 nan 0.000 0.452 98 E N 0.872 120.983 120.200 -0.149 0.000 2.072 98 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 98 E C 2.130 178.667 176.600 -0.104 0.000 0.985 98 E CA 0.523 56.861 56.400 -0.103 0.000 0.801 98 E CB 0.051 29.665 29.700 -0.144 0.000 0.750 98 E HN 0.182 nan 8.360 nan 0.000 0.452 99 L N 0.364 121.451 121.223 -0.226 0.000 2.083 99 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 99 L C 2.739 179.473 176.870 -0.227 0.000 1.083 99 L CA 1.148 55.798 54.840 -0.316 0.000 0.752 99 L CB -0.470 41.124 42.059 -0.774 0.000 0.899 99 L HN 0.199 nan 8.230 nan 0.000 0.433 100 S N -0.477 115.089 115.700 -0.224 0.000 2.368 100 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 100 S C 1.964 176.664 174.600 0.167 0.000 1.030 100 S CA 1.641 59.900 58.200 0.098 0.000 0.999 100 S CB -0.050 63.214 63.200 0.106 0.000 0.844 100 S HN 0.372 nan 8.310 nan 0.000 0.459 101 Q N 1.310 121.162 119.800 0.086 0.000 2.079 101 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 101 Q C 1.557 177.628 176.000 0.119 0.000 0.974 101 Q CA 2.088 57.947 55.803 0.093 0.000 0.840 101 Q CB -0.607 28.161 28.738 0.050 0.000 0.898 101 Q HN 0.492 nan 8.270 nan 0.000 0.430 102 D N -0.797 119.680 120.400 0.129 0.000 2.097 102 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 102 D C 1.499 177.930 176.300 0.218 0.000 0.989 102 D CA 0.986 55.059 54.000 0.122 0.000 0.827 102 D CB -0.245 40.615 40.800 0.100 0.000 0.966 102 D HN 0.261 nan 8.370 nan 0.000 0.456 103 F N 1.184 121.181 119.950 0.079 0.000 2.171 103 F HA -0.106 4.420 4.527 -0.000 0.000 0.300 103 F C 2.649 178.523 175.800 0.125 0.000 1.090 103 F CA 0.818 58.915 58.000 0.162 0.000 1.293 103 F CB -0.992 38.204 39.000 0.326 0.000 1.013 103 F HN -0.089 nan 8.300 nan 0.000 0.486 104 T N -0.004 114.724 114.554 0.290 0.000 2.708 104 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 104 T C 1.847 176.607 174.700 0.099 0.000 1.037 104 T CA 1.527 63.732 62.100 0.175 0.000 1.146 104 T CB -0.285 68.668 68.868 0.143 0.000 0.865 104 T HN 0.142 nan 8.240 nan 0.000 0.435 105 N N 1.200 119.943 118.700 0.072 0.000 2.120 105 N HA 0.023 4.763 4.740 -0.000 0.000 0.188 105 N C 1.889 177.390 175.510 -0.015 0.000 1.024 105 N CA 0.949 54.009 53.050 0.017 0.000 0.852 105 N CB -0.466 38.019 38.487 -0.004 0.000 1.003 105 N HN 0.386 nan 8.380 nan 0.000 0.424 106 I N 0.138 120.688 120.570 -0.034 0.000 2.226 106 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 106 I C 2.399 178.503 176.117 -0.023 0.000 1.100 106 I CA 0.814 62.071 61.300 -0.071 0.000 1.374 106 I CB -0.252 37.650 38.000 -0.163 0.000 1.057 106 I HN 0.091 nan 8.210 nan 0.000 0.413 107 S N 0.651 116.363 115.700 0.020 0.000 2.382 107 S HA -0.248 4.222 4.470 -0.000 0.000 0.228 107 S C 2.120 176.722 174.600 0.003 0.000 1.027 107 S CA 1.645 59.864 58.200 0.031 0.000 0.991 107 S CB -0.154 63.093 63.200 0.079 0.000 0.823 107 S HN 0.342 nan 8.310 nan 0.000 0.469 108 K N 0.307 120.708 120.400 0.003 0.000 2.057 108 K HA -0.068 4.251 4.320 -0.000 0.000 0.206 108 K C 2.370 178.942 176.600 -0.046 0.000 1.050 108 K CA 1.361 57.641 56.287 -0.013 0.000 0.935 108 K CB -0.197 32.301 32.500 -0.003 0.000 0.715 108 K HN 0.454 nan 8.250 nan 0.000 0.439 109 Q N 0.381 120.144 119.800 -0.062 0.000 2.124 109 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 109 Q C 2.194 178.095 176.000 -0.164 0.000 0.977 109 Q CA 1.336 57.078 55.803 -0.102 0.000 0.850 109 Q CB -0.041 28.636 28.738 -0.103 0.000 0.901 109 Q HN 0.358 nan 8.270 nan 0.000 0.429 110 L N 0.373 121.507 121.223 -0.148 0.000 2.141 110 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 110 L C 2.385 179.155 176.870 -0.166 0.000 1.094 110 L CA 0.928 55.644 54.840 -0.206 0.000 0.763 110 L CB -0.279 41.728 42.059 -0.087 0.000 0.908 110 L HN 0.214 nan 8.230 nan 0.000 0.437 111 E N 0.829 120.974 120.200 -0.092 0.000 2.077 111 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 111 E C 1.858 178.409 176.600 -0.080 0.000 0.989 111 E CA 1.676 58.041 56.400 -0.059 0.000 0.800 111 E CB -0.089 29.592 29.700 -0.031 0.000 0.746 111 E HN 0.345 nan 8.360 nan 0.000 0.452 112 N N -0.379 118.259 118.700 -0.105 0.000 2.171 112 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 112 N C 1.565 176.983 175.510 -0.154 0.000 1.021 112 N CA 1.626 54.614 53.050 -0.103 0.000 0.854 112 N CB -0.390 38.041 38.487 -0.093 0.000 0.994 112 N HN 0.222 nan 8.380 nan 0.000 0.426 113 A N 0.493 123.137 122.820 -0.293 0.000 1.933 113 A HA -0.064 4.255 4.320 -0.000 0.000 0.218 113 A C 2.267 179.669 177.584 -0.303 0.000 1.175 113 A CA 1.080 52.812 52.037 -0.508 0.000 0.628 113 A CB -0.768 17.494 19.000 -1.230 0.000 0.814 113 A HN 0.410 nan 8.150 nan 0.000 0.444 114 I N -0.806 119.660 120.570 -0.173 0.000 2.226 114 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 114 I C 2.550 178.693 176.117 0.043 0.000 1.100 114 I CA 1.724 63.052 61.300 0.046 0.000 1.374 114 I CB -0.221 37.805 38.000 0.043 0.000 1.057 114 I HN 0.383 nan 8.210 nan 0.000 0.413 115 E N 1.428 121.625 120.200 -0.005 0.000 2.072 115 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 115 E C 2.114 178.722 176.600 0.014 0.000 0.985 115 E CA 1.436 57.839 56.400 0.004 0.000 0.801 115 E CB -0.068 29.625 29.700 -0.012 0.000 0.750 115 E HN 0.242 nan 8.360 nan 0.000 0.452 116 I N 0.941 121.512 120.570 0.002 0.000 2.163 116 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 116 I C 2.353 178.506 176.117 0.059 0.000 1.085 116 I CA 1.515 62.826 61.300 0.018 0.000 1.347 116 I CB -1.675 36.324 38.000 -0.001 0.000 1.044 116 I HN 0.212 nan 8.210 nan 0.000 0.408 117 A N 0.863 123.750 122.820 0.112 0.000 1.902 117 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 117 A C 2.515 180.151 177.584 0.086 0.000 1.181 117 A CA 1.923 54.048 52.037 0.146 0.000 0.623 117 A CB -1.365 17.798 19.000 0.271 0.000 0.818 117 A HN 0.439 nan 8.150 nan 0.000 0.443 118 G N -0.058 108.786 108.800 0.074 0.000 2.418 118 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 118 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 118 G C 1.349 176.269 174.900 0.034 0.000 1.158 118 G CA 1.070 46.198 45.100 0.048 0.000 0.771 118 G HN 0.532 nan 8.290 nan 0.000 0.545 119 N N 1.069 119.787 118.700 0.031 0.000 2.381 119 N HA 0.007 4.746 4.740 -0.000 0.000 0.182 119 N C 2.132 177.656 175.510 0.023 0.000 1.025 119 N CA 0.983 54.046 53.050 0.022 0.000 0.888 119 N CB -0.201 38.296 38.487 0.017 0.000 0.965 119 N HN 0.334 nan 8.380 nan 0.000 0.438 120 A N -0.291 122.547 122.820 0.031 0.000 2.218 120 A HA 0.406 4.725 4.320 -0.000 0.000 0.209 120 A C 1.534 179.132 177.584 0.024 0.000 1.168 120 A CA 0.811 52.864 52.037 0.028 0.000 0.804 120 A CB -0.241 18.781 19.000 0.038 0.000 0.834 120 A HN 0.278 nan 8.150 nan 0.000 0.482 121 G N -0.364 108.451 108.800 0.024 0.000 2.143 121 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.249 121 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.249 121 G C 0.012 174.921 174.900 0.016 0.000 0.981 121 G CA 0.365 45.475 45.100 0.017 0.000 0.665 121 G HN 0.540 nan 8.290 nan 0.000 0.528 122 D N 0.950 121.364 120.400 0.024 0.000 2.522 122 D HA 0.333 4.973 4.640 -0.000 0.000 0.218 122 D C 1.164 177.471 176.300 0.012 0.000 1.149 122 D CA -0.431 53.578 54.000 0.015 0.000 0.981 122 D CB -0.002 40.812 40.800 0.023 0.000 1.041 122 D HN 0.273 nan 8.370 nan 0.000 0.518 123 D N 1.811 122.214 120.400 0.004 0.000 2.224 123 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 123 D C 2.013 178.303 176.300 -0.017 0.000 0.965 123 D CA 0.484 54.485 54.000 0.003 0.000 0.852 123 D CB 0.705 41.506 40.800 0.002 0.000 0.947 123 D HN 0.278 nan 8.370 nan 0.000 0.494 124 V N 1.039 120.932 119.914 -0.034 0.000 2.270 124 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 124 V C 2.543 178.570 176.094 -0.112 0.000 1.043 124 V CA 1.538 63.802 62.300 -0.059 0.000 1.014 124 V CB -0.492 31.297 31.823 -0.057 0.000 0.645 124 V HN 0.132 nan 8.190 nan 0.000 0.447 125 S N -0.766 114.849 115.700 -0.142 0.000 2.382 125 S HA -0.252 4.218 4.470 -0.000 0.000 0.228 125 S C 1.982 176.376 174.600 -0.344 0.000 1.027 125 S CA 1.719 59.728 58.200 -0.317 0.000 0.991 125 S CB -0.310 62.736 63.200 -0.257 0.000 0.823 125 S HN 0.705 nan 8.310 nan 0.000 0.469 126 E N 0.962 121.131 120.200 -0.052 0.000 2.058 126 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 126 E C 1.724 178.358 176.600 0.056 0.000 0.997 126 E CA 1.530 57.996 56.400 0.111 0.000 0.801 126 E CB -0.176 29.579 29.700 0.092 0.000 0.746 126 E HN 0.420 nan 8.360 nan 0.000 0.450 127 D N -0.392 120.000 120.400 -0.013 0.000 2.144 127 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 127 D C 2.070 178.351 176.300 -0.031 0.000 0.984 127 D CA 1.301 55.294 54.000 -0.011 0.000 0.834 127 D CB 0.018 40.804 40.800 -0.023 0.000 0.955 127 D HN 0.218 nan 8.370 nan 0.000 0.465 128 M N -0.911 118.616 119.600 -0.121 0.000 2.132 128 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 128 M C 1.660 177.908 176.300 -0.087 0.000 1.065 128 M CA 0.888 56.100 55.300 -0.145 0.000 1.122 128 M CB -0.246 32.188 32.600 -0.278 0.000 1.365 128 M HN 0.056 nan 8.290 nan 0.000 0.411 129 F N 0.594 120.529 119.950 -0.024 0.000 2.171 129 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 129 F C 2.180 177.953 175.800 -0.045 0.000 1.090 129 F CA 1.051 59.024 58.000 -0.044 0.000 1.293 129 F CB -0.885 38.100 39.000 -0.024 0.000 1.013 129 F HN 0.062 nan 8.300 nan 0.000 0.486 130 I N -0.470 120.196 120.570 0.160 0.000 2.252 130 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 130 I C 2.722 178.871 176.117 0.054 0.000 1.102 130 I CA 1.445 62.796 61.300 0.086 0.000 1.385 130 I CB -1.093 36.945 38.000 0.063 0.000 1.064 130 I HN 0.176 nan 8.210 nan 0.000 0.414 131 G N 0.510 109.339 108.800 0.050 0.000 2.418 131 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.217 131 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.217 131 G C 1.742 176.680 174.900 0.064 0.000 1.158 131 G CA 0.652 45.788 45.100 0.060 0.000 0.771 131 G HN 0.296 nan 8.290 nan 0.000 0.545 132 M N -0.141 119.442 119.600 -0.027 0.000 2.099 132 M HA -0.043 4.437 4.480 -0.000 0.000 0.262 132 M C 2.629 178.841 176.300 -0.146 0.000 1.067 132 M CA 1.891 57.002 55.300 -0.316 0.000 1.124 132 M CB -0.172 32.103 32.600 -0.542 0.000 1.353 132 M HN 0.342 nan 8.290 nan 0.000 0.410 133 Q N -0.608 119.172 119.800 -0.033 0.000 2.170 133 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 133 Q C 1.536 177.555 176.000 0.031 0.000 0.976 133 Q CA 2.192 58.002 55.803 0.011 0.000 0.858 133 Q CB -0.033 28.721 28.738 0.028 0.000 0.907 133 Q HN 0.565 nan 8.270 nan 0.000 0.433 134 T N 0.247 114.818 114.554 0.028 0.000 2.652 134 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 134 T C 1.981 176.697 174.700 0.028 0.000 1.039 134 T CA 1.801 63.918 62.100 0.028 0.000 1.153 134 T CB -0.366 68.517 68.868 0.025 0.000 0.863 134 T HN 0.542 nan 8.240 nan 0.000 0.428 135 S N 1.149 116.875 115.700 0.044 0.000 2.383 135 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 135 S C 2.210 176.874 174.600 0.107 0.000 1.026 135 S CA 0.782 58.995 58.200 0.022 0.000 0.981 135 S CB -0.918 62.378 63.200 0.161 0.000 0.818 135 S HN 0.277 nan 8.310 nan 0.000 0.472 136 V N 3.023 123.036 119.914 0.166 0.000 2.287 136 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 136 V C 2.429 178.737 176.094 0.357 0.000 1.053 136 V CA 2.314 64.787 62.300 0.288 0.000 1.027 136 V CB -0.873 31.000 31.823 0.083 0.000 0.646 136 V HN 0.418 nan 8.190 nan 0.000 0.447 137 D N -0.394 120.124 120.400 0.196 0.000 2.144 137 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 137 D C 2.151 178.561 176.300 0.183 0.000 0.978 137 D CA 1.279 55.388 54.000 0.182 0.000 0.833 137 D CB -0.205 40.660 40.800 0.109 0.000 0.961 137 D HN 0.419 nan 8.370 nan 0.000 0.470 138 K N -0.045 120.421 120.400 0.111 0.000 2.026 138 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 138 K C 2.023 178.671 176.600 0.080 0.000 1.048 138 K CA 1.128 57.489 56.287 0.124 0.000 0.929 138 K CB 0.009 32.489 32.500 -0.033 0.000 0.713 138 K HN 0.188 nan 8.250 nan 0.000 0.439 139 H N 0.195 119.282 119.070 0.029 0.000 2.387 139 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 139 H C 2.054 176.873 175.328 -0.849 0.000 1.090 139 H CA 1.297 57.107 56.048 -0.397 0.000 1.332 139 H CB -0.348 29.283 29.762 -0.218 0.000 1.386 139 H HN 0.320 nan 8.280 nan 0.000 0.516 140 N N 0.619 119.243 118.700 -0.127 0.000 2.166 140 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 140 N C 1.937 177.471 175.510 0.040 0.000 1.019 140 N CA 1.103 54.156 53.050 0.005 0.000 0.856 140 N CB -0.432 38.240 38.487 0.309 0.000 0.993 140 N HN 0.401 nan 8.380 nan 0.000 0.426 141 W N 1.275 122.549 121.300 -0.043 0.000 2.338 141 W HA -0.084 4.575 4.660 -0.000 0.000 0.304 141 W C 2.002 178.511 176.519 -0.017 0.000 1.212 141 W CA 1.481 58.821 57.345 -0.008 0.000 1.264 141 W CB -0.590 28.861 29.460 -0.016 0.000 1.142 141 W HN 0.011 nan 8.180 nan 0.000 0.512 142 M N -0.387 118.781 119.600 -0.720 0.000 2.117 142 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 142 M C 2.065 178.170 176.300 -0.325 0.000 1.065 142 M CA 1.662 56.451 55.300 -0.852 0.000 1.114 142 M CB -1.014 31.184 32.600 -0.670 0.000 1.361 142 M HN -0.071 nan 8.290 nan 0.000 0.408 143 F N 1.129 120.973 119.950 -0.177 0.000 2.102 143 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 143 F C 2.342 178.132 175.800 -0.018 0.000 1.105 143 F CA 1.283 59.215 58.000 -0.112 0.000 1.239 143 F CB -1.173 37.743 39.000 -0.140 0.000 0.991 143 F HN 0.083 nan 8.300 nan 0.000 0.474 144 K N -0.207 120.299 120.400 0.177 0.000 2.147 144 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 144 K C 2.212 178.868 176.600 0.093 0.000 1.049 144 K CA 1.531 57.904 56.287 0.142 0.000 0.936 144 K CB -0.388 32.205 32.500 0.156 0.000 0.722 144 K HN 0.107 nan 8.250 nan 0.000 0.446 145 S N 0.393 116.090 115.700 -0.005 0.000 2.387 145 S HA -0.145 4.324 4.470 -0.000 0.000 0.226 145 S C 1.688 176.296 174.600 0.013 0.000 1.026 145 S CA 0.834 59.017 58.200 -0.029 0.000 0.972 145 S CB -0.301 62.776 63.200 -0.206 0.000 0.814 145 S HN 0.358 nan 8.310 nan 0.000 0.477 146 Y N 2.197 122.453 120.300 -0.074 0.000 2.224 146 Y HA -0.019 4.531 4.550 -0.000 0.000 0.289 146 Y C 1.664 177.556 175.900 -0.014 0.000 1.146 146 Y CA 1.283 59.358 58.100 -0.041 0.000 1.182 146 Y CB -0.287 38.161 38.460 -0.019 0.000 0.983 146 Y HN 0.148 nan 8.280 nan 0.000 0.524 147 L N -0.677 120.666 121.223 0.200 0.000 2.418 147 L HA -0.004 4.336 4.340 -0.000 0.000 0.218 147 L C 1.732 178.618 176.870 0.027 0.000 1.125 147 L CA 0.289 55.200 54.840 0.119 0.000 0.835 147 L CB -0.515 41.640 42.059 0.160 0.000 0.953 147 L HN 0.064 nan 8.230 nan 0.000 0.454 148 S N 0.000 115.713 115.700 0.021 0.000 2.498 148 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 148 S CA 0.000 58.209 58.200 0.016 0.000 1.107 148 S CB 0.000 63.220 63.200 0.033 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517