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 3k77_1_D DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS CSSQDSTHCA ENLLKADTYR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE PP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.425 177.300 0.208 0.000 1.155 2 P CA 0.000 63.178 63.100 0.131 0.000 0.800 2 P CB 0.000 31.747 31.700 0.079 0.000 0.726 3 E N 2.005 122.334 120.200 0.215 0.000 2.415 3 E HA 0.130 4.480 4.350 0.000 0.000 0.263 3 E C -0.233 176.414 176.600 0.077 0.000 0.995 3 E CA -0.045 56.427 56.400 0.120 0.000 0.915 3 E CB 0.562 30.308 29.700 0.077 0.000 0.951 3 E HN 0.306 nan 8.360 nan 0.000 0.449 4 I N 5.105 125.716 120.570 0.069 0.000 2.474 4 I HA 0.101 4.271 4.170 0.000 0.000 0.287 4 I C 0.723 176.884 176.117 0.074 0.000 1.048 4 I CA -0.135 61.218 61.300 0.088 0.000 1.383 4 I CB 0.655 38.728 38.000 0.122 0.000 1.412 4 I HN 0.323 nan 8.210 nan 0.000 0.531 5 R N 6.899 127.432 120.500 0.055 0.000 2.349 5 R HA 0.564 4.904 4.340 0.000 0.000 0.299 5 R C -1.081 175.240 176.300 0.035 0.000 1.027 5 R CA -0.729 55.397 56.100 0.044 0.000 0.958 5 R CB 0.881 31.202 30.300 0.034 0.000 1.047 5 R HN 0.498 nan 8.270 nan 0.000 0.468 6 L N 3.042 124.286 121.223 0.035 0.000 2.296 6 L HA 0.421 4.761 4.340 0.000 0.000 0.286 6 L C 1.651 178.534 176.870 0.021 0.000 1.023 6 L CA -0.550 54.299 54.840 0.015 0.000 0.812 6 L CB 1.778 43.849 42.059 0.018 0.000 1.223 6 L HN 0.653 nan 8.230 nan 0.000 0.421 7 R N 2.227 122.744 120.500 0.029 0.000 2.052 7 R HA 0.061 4.401 4.340 0.000 0.000 0.224 7 R C 0.265 176.646 176.300 0.136 0.000 1.149 7 R CA 0.753 56.903 56.100 0.083 0.000 0.962 7 R CB 0.332 30.709 30.300 0.128 0.000 0.856 7 R HN 0.841 nan 8.270 nan 0.000 0.433 8 H N -2.284 116.769 119.070 -0.028 0.000 2.948 8 H HA 0.243 4.800 4.556 0.000 0.000 0.315 8 H C -1.551 173.743 175.328 -0.056 0.000 1.360 8 H CA -0.805 55.221 56.048 -0.037 0.000 1.125 8 H CB 1.033 30.777 29.762 -0.031 0.000 1.844 8 H HN -0.072 nan 8.280 nan 0.000 0.529 9 V N 2.472 122.288 119.914 -0.164 0.000 2.385 9 V HA 0.066 4.186 4.120 0.000 0.000 0.269 9 V C 1.368 177.317 176.094 -0.242 0.000 1.043 9 V CA -0.322 61.833 62.300 -0.241 0.000 0.906 9 V CB 0.831 32.561 31.823 -0.156 0.000 0.995 9 V HN 0.633 nan 8.190 nan 0.000 0.467 10 V N 3.570 123.280 119.914 -0.339 0.000 2.488 10 V HA 0.033 4.153 4.120 0.000 0.000 0.246 10 V C 0.939 176.995 176.094 -0.064 0.000 1.046 10 V CA 1.542 63.739 62.300 -0.172 0.000 1.053 10 V CB 0.123 31.855 31.823 -0.152 0.000 0.679 10 V HN 0.979 nan 8.190 nan 0.000 0.458 11 S N -2.175 113.457 115.700 -0.113 0.000 2.567 11 S HA 0.566 5.036 4.470 0.000 0.000 0.270 11 S C -1.359 173.156 174.600 -0.143 0.000 1.152 11 S CA -0.621 57.526 58.200 -0.088 0.000 0.835 11 S CB 1.866 65.029 63.200 -0.063 0.000 1.115 11 S HN 0.229 nan 8.310 nan 0.000 0.459 12 C N 2.216 121.454 119.300 -0.105 0.000 2.752 12 C HA 0.715 5.175 4.460 0.000 0.000 0.360 12 C C 1.568 176.551 174.990 -0.011 0.000 1.081 12 C CA 0.288 59.239 59.018 -0.113 0.000 1.272 12 C CB 0.805 28.451 27.740 -0.157 0.000 1.754 12 C HN 1.470 nan 8.230 nan 0.000 0.483 13 S N 3.023 118.746 115.700 0.039 0.000 2.428 13 S HA 0.130 4.600 4.470 0.000 0.000 0.230 13 S C 0.540 175.186 174.600 0.077 0.000 1.014 13 S CA 1.098 59.331 58.200 0.056 0.000 0.957 13 S CB -0.065 63.172 63.200 0.062 0.000 0.784 13 S HN 1.624 nan 8.310 nan 0.000 0.499 14 S N 0.233 116.020 115.700 0.145 0.000 2.560 14 S HA 0.472 4.942 4.470 0.000 0.000 0.283 14 S C -1.772 172.983 174.600 0.258 0.000 1.141 14 S CA -0.718 57.554 58.200 0.120 0.000 0.902 14 S CB 1.327 64.543 63.200 0.026 0.000 1.104 14 S HN 0.770 nan 8.310 nan 0.000 0.454 15 Q N 2.327 122.241 119.800 0.189 0.000 2.482 15 Q HA 0.577 4.917 4.340 0.000 0.000 0.286 15 Q C -1.784 174.293 176.000 0.128 0.000 1.007 15 Q CA -0.929 55.035 55.803 0.268 0.000 0.801 15 Q CB 1.335 30.257 28.738 0.307 0.000 1.455 15 Q HN 0.492 nan 8.270 nan 0.000 0.398 16 D N 0.121 120.602 120.400 0.135 0.000 2.312 16 D HA 0.207 4.847 4.640 0.000 0.000 0.248 16 D C 0.813 177.145 176.300 0.052 0.000 1.086 16 D CA 0.296 54.347 54.000 0.085 0.000 0.948 16 D CB 1.467 42.350 40.800 0.137 0.000 1.162 16 D HN 0.621 nan 8.370 nan 0.000 0.446 17 S N 0.001 115.703 115.700 0.005 0.000 2.402 17 S HA -0.156 4.314 4.470 0.000 0.000 0.229 17 S C 1.677 176.244 174.600 -0.055 0.000 1.021 17 S CA 1.536 59.726 58.200 -0.016 0.000 0.974 17 S CB -0.596 62.591 63.200 -0.021 0.000 0.800 17 S HN 0.664 nan 8.310 nan 0.000 0.484 18 T N -0.471 113.996 114.554 -0.146 0.000 2.988 18 T HA 0.079 4.429 4.350 0.000 0.000 0.240 18 T C 0.664 175.215 174.700 -0.248 0.000 1.014 18 T CA 0.326 62.268 62.100 -0.263 0.000 1.155 18 T CB -0.600 67.995 68.868 -0.455 0.000 0.872 18 T HN 0.486 nan 8.240 nan 0.000 0.440 19 H N 2.809 121.915 119.070 0.060 0.000 2.855 19 H HA 0.433 4.989 4.556 0.000 0.000 0.238 19 H C 0.607 176.040 175.328 0.174 0.000 1.847 19 H CA -0.944 55.159 56.048 0.092 0.000 1.368 19 H CB -1.232 28.555 29.762 0.042 0.000 1.758 19 H HN 0.539 nan 8.280 nan 0.000 0.546 20 C N -1.392 118.041 119.300 0.221 0.000 2.335 20 C HA 0.710 5.170 4.460 0.000 0.000 0.363 20 C C 2.163 177.258 174.990 0.174 0.000 1.198 20 C CA -0.386 58.759 59.018 0.212 0.000 2.279 20 C CB 0.908 28.698 27.740 0.083 0.000 2.334 20 C HN 0.645 nan 8.230 nan 0.000 0.559 21 A N -0.226 122.562 122.820 -0.053 0.000 1.948 21 A HA -0.179 4.141 4.320 0.000 0.000 0.220 21 A C 2.175 179.647 177.584 -0.186 0.000 1.177 21 A CA 2.168 53.958 52.037 -0.411 0.000 0.636 21 A CB -1.066 17.584 19.000 -0.584 0.000 0.815 21 A HN 1.016 nan 8.150 nan 0.000 0.449 22 E N -0.097 120.054 120.200 -0.083 0.000 2.147 22 E HA -0.257 4.093 4.350 0.000 0.000 0.199 22 E C 1.388 177.986 176.600 -0.002 0.000 1.005 22 E CA 1.341 57.720 56.400 -0.035 0.000 0.810 22 E CB -0.153 29.543 29.700 -0.006 0.000 0.736 22 E HN 0.590 nan 8.360 nan 0.000 0.460 23 N N 0.036 118.759 118.700 0.037 0.000 2.430 23 N HA -0.137 4.603 4.740 0.000 0.000 0.186 23 N C 1.374 176.934 175.510 0.083 0.000 1.032 23 N CA 0.729 53.824 53.050 0.076 0.000 0.893 23 N CB -0.021 38.550 38.487 0.140 0.000 0.957 23 N HN 0.290 nan 8.380 nan 0.000 0.442 24 L N -0.170 121.089 121.223 0.059 0.000 2.509 24 L HA 0.136 4.476 4.340 0.000 0.000 0.222 24 L C 1.760 178.670 176.870 0.066 0.000 1.123 24 L CA 0.053 54.942 54.840 0.081 0.000 0.856 24 L CB -0.092 41.993 42.059 0.044 0.000 0.985 24 L HN 0.072 nan 8.230 nan 0.000 0.456 25 L N -0.526 120.715 121.223 0.029 0.000 2.131 25 L HA -0.089 4.251 4.340 0.000 0.000 0.210 25 L C 0.960 177.854 176.870 0.039 0.000 1.092 25 L CA 1.330 56.187 54.840 0.028 0.000 0.759 25 L CB -0.229 41.836 42.059 0.010 0.000 0.903 25 L HN 0.140 nan 8.230 nan 0.000 0.435 26 K N -0.928 119.487 120.400 0.026 0.000 2.471 26 K HA 0.406 4.726 4.320 0.000 0.000 0.252 26 K C 0.326 176.917 176.600 -0.015 0.000 0.938 26 K CA -0.093 56.195 56.287 0.002 0.000 0.796 26 K CB 2.212 34.694 32.500 -0.029 0.000 1.161 26 K HN -0.165 nan 8.250 nan 0.000 0.425 27 A N 2.535 125.342 122.820 -0.022 0.000 2.066 27 A HA -0.114 4.206 4.320 0.000 0.000 0.218 27 A C 1.267 178.700 177.584 -0.252 0.000 1.157 27 A CA 1.275 53.267 52.037 -0.075 0.000 0.670 27 A CB -0.127 18.811 19.000 -0.103 0.000 0.804 27 A HN 0.744 nan 8.150 nan 0.000 0.453 28 D N -0.000 120.246 120.400 -0.256 0.000 2.190 28 D HA -0.122 4.518 4.640 0.000 0.000 0.200 28 D C 1.765 177.559 176.300 -0.844 0.000 0.992 28 D CA 1.886 55.633 54.000 -0.422 0.000 0.854 28 D CB -0.300 40.356 40.800 -0.240 0.000 0.936 28 D HN 0.458 nan 8.370 nan 0.000 0.462 29 T N -0.707 113.530 114.554 -0.528 0.000 2.904 29 T HA -0.147 4.203 4.350 0.000 0.000 0.267 29 T C 0.655 175.111 174.700 -0.407 0.000 1.059 29 T CA 0.485 62.337 62.100 -0.413 0.000 1.137 29 T CB -0.244 68.547 68.868 -0.129 0.000 0.879 29 T HN 0.336 nan 8.240 nan 0.000 0.467 30 Y N 0.222 120.539 120.300 0.028 0.000 4.490 30 Y HA -0.237 4.314 4.550 0.000 0.000 0.233 30 Y C 0.666 176.619 175.900 0.088 0.000 1.101 30 Y CA -0.359 57.770 58.100 0.048 0.000 2.010 30 Y CB -2.196 36.279 38.460 0.026 0.000 1.622 30 Y HN 0.168 nan 8.280 nan 0.000 0.675 31 R N 1.030 121.627 120.500 0.161 0.000 2.604 31 R HA 0.595 4.936 4.340 0.000 0.000 0.287 31 R C -0.156 176.266 176.300 0.205 0.000 0.970 31 R CA -0.900 55.304 56.100 0.174 0.000 0.946 31 R CB 1.396 31.768 30.300 0.119 0.000 1.127 31 R HN 0.085 nan 8.270 nan 0.000 0.473 32 K N 0.990 121.535 120.400 0.241 0.000 2.166 32 K HA 0.295 4.615 4.320 0.000 0.000 0.245 32 K C -1.220 175.557 176.600 0.295 0.000 0.967 32 K CA -0.729 55.690 56.287 0.219 0.000 0.863 32 K CB 1.502 34.055 32.500 0.089 0.000 1.107 32 K HN 0.412 nan 8.250 nan 0.000 0.436 33 W N 2.850 124.179 121.300 0.048 0.000 2.475 33 W HA 0.400 5.060 4.660 0.000 0.000 0.317 33 W C -0.948 175.550 176.519 -0.036 0.000 1.046 33 W CA -0.596 56.764 57.345 0.025 0.000 1.215 33 W CB 0.896 30.353 29.460 -0.004 0.000 1.335 33 W HN 0.429 nan 8.180 nan 0.000 0.471 34 R N 3.797 124.074 120.500 -0.371 0.000 2.808 34 R HA 0.735 5.076 4.340 0.000 0.000 0.272 34 R C -0.567 175.415 176.300 -0.530 0.000 0.995 34 R CA -1.140 54.608 56.100 -0.586 0.000 0.917 34 R CB 1.982 32.105 30.300 -0.294 0.000 1.217 34 R HN 0.583 nan 8.270 nan 0.000 0.471 35 A N 0.748 123.198 122.820 -0.616 0.000 2.445 35 A HA 0.386 4.706 4.320 0.000 0.000 0.242 35 A C 1.153 178.632 177.584 -0.174 0.000 1.075 35 A CA 0.545 52.328 52.037 -0.424 0.000 0.777 35 A CB 0.511 19.163 19.000 -0.581 0.000 1.013 35 A HN 0.902 nan 8.150 nan 0.000 0.493 36 A N 1.085 123.859 122.820 -0.077 0.000 1.972 36 A HA 0.051 4.371 4.320 0.000 0.000 0.219 36 A C 1.084 178.650 177.584 -0.030 0.000 1.169 36 A CA 1.502 53.527 52.037 -0.021 0.000 0.635 36 A CB -0.149 18.852 19.000 0.003 0.000 0.810 36 A HN 0.584 nan 8.150 nan 0.000 0.446 37 K N -1.942 118.425 120.400 -0.054 0.000 2.477 37 K HA 0.677 4.997 4.320 0.000 0.000 0.255 37 K C -0.622 175.960 176.600 -0.031 0.000 0.952 37 K CA -0.222 56.047 56.287 -0.030 0.000 0.826 37 K CB 1.662 34.156 32.500 -0.010 0.000 1.331 37 K HN 0.173 nan 8.250 nan 0.000 0.437 38 A N -0.127 122.694 122.820 0.002 0.000 2.407 38 A HA 0.512 4.832 4.320 0.000 0.000 0.248 38 A C 1.040 178.655 177.584 0.051 0.000 1.082 38 A CA 1.019 53.078 52.037 0.036 0.000 0.785 38 A CB -0.352 18.668 19.000 0.033 0.000 1.020 38 A HN 1.039 nan 8.150 nan 0.000 0.489 39 G N 0.435 109.290 108.800 0.091 0.000 2.176 39 G HA2 -0.184 3.776 3.960 0.000 0.000 0.253 39 G HA3 -0.184 3.776 3.960 0.000 0.000 0.253 39 G C -0.039 174.913 174.900 0.087 0.000 0.979 39 G CA 0.342 45.486 45.100 0.073 0.000 0.641 39 G HN 0.849 nan 8.290 nan 0.000 0.530 40 E N 0.611 120.889 120.200 0.129 0.000 2.180 40 E HA 0.273 4.623 4.350 0.000 0.000 0.283 40 E C 1.123 177.869 176.600 0.242 0.000 1.061 40 E CA -0.379 56.099 56.400 0.130 0.000 0.861 40 E CB 0.900 30.633 29.700 0.056 0.000 1.056 40 E HN 0.305 nan 8.360 nan 0.000 0.407 41 K N 1.166 121.638 120.400 0.121 0.000 2.147 41 K HA -0.085 4.235 4.320 0.000 0.000 0.205 41 K C 1.073 177.743 176.600 0.117 0.000 1.049 41 K CA 1.204 57.525 56.287 0.058 0.000 0.936 41 K CB 0.139 32.632 32.500 -0.011 0.000 0.722 41 K HN 0.576 nan 8.250 nan 0.000 0.446 42 T N -1.839 112.832 114.554 0.196 0.000 2.868 42 T HA 0.600 4.950 4.350 0.000 0.000 0.306 42 T C -0.596 174.216 174.700 0.187 0.000 1.224 42 T CA -1.113 61.130 62.100 0.238 0.000 1.012 42 T CB 1.722 70.651 68.868 0.103 0.000 1.221 42 T HN 0.145 nan 8.240 nan 0.000 0.499 43 I N -1.684 118.983 120.570 0.163 0.000 3.102 43 I HA 0.912 5.082 4.170 0.000 0.000 0.310 43 I C -1.126 175.130 176.117 0.231 0.000 1.246 43 I CA -0.936 60.420 61.300 0.094 0.000 0.979 43 I CB 2.073 39.979 38.000 -0.157 0.000 1.267 43 I HN 0.809 nan 8.210 nan 0.000 0.451 44 S N 2.036 117.925 115.700 0.316 0.000 2.550 44 S HA 0.857 5.327 4.470 0.000 0.000 0.270 44 S C -1.308 173.303 174.600 0.018 0.000 1.145 44 S CA -0.387 57.937 58.200 0.206 0.000 0.852 44 S CB 2.019 65.240 63.200 0.035 0.000 1.119 44 S HN 1.261 nan 8.310 nan 0.000 0.465 45 V N 0.784 120.571 119.914 -0.213 0.000 2.888 45 V HA 0.855 4.975 4.120 0.000 0.000 0.309 45 V C -1.190 174.715 176.094 -0.314 0.000 1.114 45 V CA -0.752 61.298 62.300 -0.416 0.000 0.940 45 V CB 1.397 32.705 31.823 -0.859 0.000 1.021 45 V HN 0.589 nan 8.190 nan 0.000 0.426 46 V N 5.234 124.979 119.914 -0.281 0.000 2.370 46 V HA 0.543 4.663 4.120 0.000 0.000 0.283 46 V C -0.103 175.843 176.094 -0.247 0.000 1.023 46 V CA -0.395 61.757 62.300 -0.247 0.000 0.857 46 V CB 1.355 33.065 31.823 -0.187 0.000 0.985 46 V HN 0.807 nan 8.190 nan 0.000 0.443 47 L N 4.095 125.179 121.223 -0.232 0.000 2.317 47 L HA 0.595 4.935 4.340 0.000 0.000 0.281 47 L C -0.200 176.533 176.870 -0.229 0.000 1.024 47 L CA -0.675 54.020 54.840 -0.242 0.000 0.810 47 L CB 1.760 43.708 42.059 -0.186 0.000 1.240 47 L HN 0.582 nan 8.230 nan 0.000 0.427 48 Q N 3.233 122.858 119.800 -0.291 0.000 2.296 48 Q HA 0.453 4.793 4.340 0.000 0.000 0.257 48 Q C -1.017 174.925 176.000 -0.097 0.000 0.942 48 Q CA -0.216 55.471 55.803 -0.195 0.000 0.939 48 Q CB 1.056 29.635 28.738 -0.264 0.000 1.198 48 Q HN 0.474 nan 8.270 nan 0.000 0.429 49 L N 3.324 124.509 121.223 -0.063 0.000 2.464 49 L HA 0.181 4.522 4.340 0.000 0.000 0.264 49 L C 1.229 178.105 176.870 0.010 0.000 1.199 49 L CA -0.212 54.609 54.840 -0.031 0.000 0.818 49 L CB 0.406 42.448 42.059 -0.028 0.000 1.102 49 L HN 0.814 nan 8.230 nan 0.000 0.473 50 E N 0.722 120.934 120.200 0.020 0.000 2.106 50 E HA -0.134 4.216 4.350 0.000 0.000 0.192 50 E C -0.315 176.300 176.600 0.026 0.000 0.984 50 E CA 1.268 57.686 56.400 0.030 0.000 0.806 50 E CB 0.229 29.946 29.700 0.028 0.000 0.750 50 E HN 0.529 nan 8.360 nan 0.000 0.458 51 K N -0.199 120.214 120.400 0.022 0.000 2.509 51 K HA 0.372 4.692 4.320 0.000 0.000 0.266 51 K C -0.962 175.650 176.600 0.020 0.000 0.987 51 K CA -0.804 55.494 56.287 0.019 0.000 0.868 51 K CB 1.487 33.997 32.500 0.017 0.000 1.421 51 K HN -0.229 nan 8.250 nan 0.000 0.444 52 E N 1.252 121.460 120.200 0.013 0.000 2.376 52 E HA 0.026 4.376 4.350 0.000 0.000 0.266 52 E C -0.851 175.758 176.600 0.015 0.000 1.009 52 E CA 0.328 56.735 56.400 0.011 0.000 0.902 52 E CB 0.600 30.288 29.700 -0.020 0.000 0.972 52 E HN 0.408 nan 8.360 nan 0.000 0.439 53 E N 2.686 122.910 120.200 0.040 0.000 2.413 53 E HA 0.107 4.457 4.350 0.000 0.000 0.277 53 E C -1.237 175.418 176.600 0.093 0.000 0.958 53 E CA -0.796 55.638 56.400 0.056 0.000 0.779 53 E CB 1.929 31.671 29.700 0.071 0.000 1.278 53 E HN 0.420 nan 8.360 nan 0.000 0.456 54 Q N 1.930 121.789 119.800 0.097 0.000 2.256 54 Q HA 0.377 4.717 4.340 0.000 0.000 0.254 54 Q C -1.034 175.091 176.000 0.209 0.000 0.916 54 Q CA -0.363 55.529 55.803 0.147 0.000 0.932 54 Q CB 0.728 29.530 28.738 0.107 0.000 1.207 54 Q HN 0.438 nan 8.270 nan 0.000 0.426 55 I N 3.705 124.434 120.570 0.265 0.000 2.315 55 I HA 0.103 4.273 4.170 0.000 0.000 0.291 55 I C 0.390 176.684 176.117 0.295 0.000 1.006 55 I CA -0.322 61.151 61.300 0.289 0.000 1.265 55 I CB 1.018 39.190 38.000 0.288 0.000 1.387 55 I HN 0.833 nan 8.210 nan 0.000 0.475 56 H N 3.875 123.075 119.070 0.218 0.000 2.439 56 H HA 0.223 4.780 4.556 0.000 0.000 0.299 56 H C 0.609 176.058 175.328 0.201 0.000 1.033 56 H CA 0.641 56.799 56.048 0.184 0.000 1.348 56 H CB 0.713 30.571 29.762 0.161 0.000 1.449 56 H HN 0.568 nan 8.280 nan 0.000 0.544 57 S N -0.467 115.432 115.700 0.332 0.000 2.579 57 S HA 0.614 5.084 4.470 0.000 0.000 0.272 57 S C -2.014 172.801 174.600 0.359 0.000 1.141 57 S CA -0.506 57.871 58.200 0.295 0.000 0.843 57 S CB 1.499 64.883 63.200 0.305 0.000 1.122 57 S HN 0.020 nan 8.310 nan 0.000 0.468 58 V N 3.363 123.455 119.914 0.297 0.000 2.612 58 V HA 0.471 4.591 4.120 0.000 0.000 0.301 58 V C -1.568 174.665 176.094 0.231 0.000 1.059 58 V CA -0.834 61.559 62.300 0.155 0.000 0.886 58 V CB 1.969 33.876 31.823 0.140 0.000 1.007 58 V HN 0.920 nan 8.190 nan 0.000 0.426 59 D N 5.128 125.596 120.400 0.114 0.000 2.168 59 D HA 0.581 5.221 4.640 0.000 0.000 0.246 59 D C -0.507 175.802 176.300 0.014 0.000 1.050 59 D CA -0.226 53.874 54.000 0.167 0.000 0.857 59 D CB 2.549 43.537 40.800 0.314 0.000 1.169 59 D HN 0.253 nan 8.370 nan 0.000 0.453 60 I N 1.000 121.598 120.570 0.047 0.000 2.418 60 I HA 0.330 4.501 4.170 0.000 0.000 0.287 60 I C 0.549 176.448 176.117 -0.363 0.000 1.008 60 I CA -0.739 60.483 61.300 -0.130 0.000 1.104 60 I CB 1.806 39.929 38.000 0.205 0.000 1.264 60 I HN 0.289 nan 8.210 nan 0.000 0.438 61 G N 4.749 112.963 108.800 -0.977 0.000 2.428 61 G HA2 0.236 4.196 3.960 0.000 0.000 0.320 61 G HA3 0.236 4.196 3.960 0.000 0.000 0.320 61 G C -0.147 174.536 174.900 -0.360 0.000 1.098 61 G CA -0.307 44.298 45.100 -0.826 0.000 0.984 61 G HN 0.603 nan 8.290 nan 0.000 0.444 62 N N 0.987 119.591 118.700 -0.160 0.000 2.317 62 N HA 0.266 5.006 4.740 0.000 0.000 0.245 62 N C -0.457 174.999 175.510 -0.089 0.000 1.294 62 N CA -0.241 52.705 53.050 -0.175 0.000 0.924 62 N CB 1.335 39.794 38.487 -0.046 0.000 1.186 62 N HN 0.389 nan 8.380 nan 0.000 0.495 63 D N -0.865 119.482 120.400 -0.088 0.000 3.784 63 D HA 0.283 4.923 4.640 0.000 0.000 0.261 63 D C 0.099 176.375 176.300 -0.038 0.000 1.391 63 D CA 0.636 54.600 54.000 -0.060 0.000 0.797 63 D CB -0.683 40.068 40.800 -0.082 0.000 1.391 63 D HN 0.724 nan 8.370 nan 0.000 0.734 64 G N 0.105 108.896 108.800 -0.016 0.000 2.195 64 G HA2 -0.207 3.754 3.960 0.000 0.000 0.224 64 G HA3 -0.207 3.754 3.960 0.000 0.000 0.224 64 G C 0.447 175.331 174.900 -0.026 0.000 0.990 64 G CA 0.084 45.191 45.100 0.011 0.000 0.639 64 G HN 0.455 nan 8.290 nan 0.000 0.514 65 S N 0.182 115.859 115.700 -0.038 0.000 2.584 65 S HA 0.653 5.123 4.470 0.000 0.000 0.273 65 S C 1.428 175.931 174.600 -0.161 0.000 1.311 65 S CA 0.389 58.495 58.200 -0.156 0.000 1.034 65 S CB 1.737 64.898 63.200 -0.064 0.000 0.939 65 S HN 1.269 nan 8.310 nan 0.000 0.513 66 A N 1.607 124.289 122.820 -0.230 0.000 1.956 66 A HA 0.434 4.754 4.320 0.000 0.000 0.212 66 A C 0.020 177.329 177.584 -0.459 0.000 1.188 66 A CA 0.626 52.486 52.037 -0.295 0.000 0.675 66 A CB -0.004 18.851 19.000 -0.241 0.000 0.845 66 A HN 0.604 nan 8.150 nan 0.000 0.455 67 F N -1.577 118.401 119.950 0.046 0.000 2.576 67 F HA 0.621 5.148 4.527 0.000 0.000 0.313 67 F C -0.542 175.273 175.800 0.024 0.000 1.078 67 F CA -1.022 57.040 58.000 0.103 0.000 0.921 67 F CB 2.373 41.400 39.000 0.045 0.000 1.232 67 F HN -0.191 nan 8.300 nan 0.000 0.459 68 V N 1.377 121.455 119.914 0.273 0.000 2.686 68 V HA 0.472 4.592 4.120 0.000 0.000 0.306 68 V C -0.942 175.204 176.094 0.085 0.000 1.065 68 V CA -0.867 61.471 62.300 0.063 0.000 0.894 68 V CB 1.939 33.615 31.823 -0.244 0.000 1.004 68 V HN 0.794 nan 8.190 nan 0.000 0.424 69 E N 2.934 123.152 120.200 0.031 0.000 2.238 69 E HA 0.753 5.103 4.350 0.000 0.000 0.267 69 E C -1.984 174.599 176.600 -0.028 0.000 0.887 69 E CA -0.552 55.841 56.400 -0.012 0.000 0.769 69 E CB 2.505 32.194 29.700 -0.019 0.000 1.187 69 E HN 0.451 nan 8.360 nan 0.000 0.416 70 V N 5.214 125.098 119.914 -0.049 0.000 2.444 70 V HA 0.409 4.529 4.120 0.000 0.000 0.294 70 V C -0.727 175.322 176.094 -0.074 0.000 1.022 70 V CA -0.632 61.651 62.300 -0.030 0.000 0.850 70 V CB 1.254 33.103 31.823 0.043 0.000 0.992 70 V HN 0.581 nan 8.190 nan 0.000 0.426 71 L N 5.450 126.606 121.223 -0.111 0.000 2.319 71 L HA 0.851 5.191 4.340 0.000 0.000 0.267 71 L C -0.282 176.479 176.870 -0.181 0.000 1.011 71 L CA -0.734 54.022 54.840 -0.141 0.000 0.818 71 L CB 2.189 44.189 42.059 -0.099 0.000 1.316 71 L HN 0.546 nan 8.230 nan 0.000 0.432 72 V N -1.685 118.022 119.914 -0.345 0.000 2.769 72 V HA 1.088 5.208 4.120 0.000 0.000 0.312 72 V C -0.105 175.597 176.094 -0.654 0.000 1.061 72 V CA -0.304 61.620 62.300 -0.627 0.000 0.931 72 V CB 1.168 32.158 31.823 -1.387 0.000 1.010 72 V HN 0.858 nan 8.190 nan 0.000 0.433 73 G N 0.850 109.474 108.800 -0.294 0.000 2.721 73 G HA2 0.679 4.639 3.960 0.000 0.000 0.296 73 G HA3 0.679 4.639 3.960 0.000 0.000 0.296 73 G C -1.376 173.617 174.900 0.156 0.000 1.383 73 G CA -0.184 44.770 45.100 -0.242 0.000 0.788 73 G HN 1.103 nan 8.290 nan 0.000 0.500 74 S N -1.596 114.127 115.700 0.038 0.000 2.536 74 S HA 0.543 5.013 4.470 0.000 0.000 0.298 74 S C 1.304 175.895 174.600 -0.016 0.000 1.083 74 S CA 0.352 58.595 58.200 0.072 0.000 0.995 74 S CB 1.684 64.925 63.200 0.068 0.000 1.058 74 S HN 1.324 nan 8.310 nan 0.000 0.488 75 S N 2.753 118.460 115.700 0.011 0.000 2.496 75 S HA 0.274 4.744 4.470 0.000 0.000 0.224 75 S C 0.843 175.442 174.600 -0.001 0.000 0.996 75 S CA 0.213 58.418 58.200 0.008 0.000 0.927 75 S CB -0.372 62.846 63.200 0.029 0.000 0.774 75 S HN 1.004 nan 8.310 nan 0.000 0.524 76 A N 1.173 123.989 122.820 -0.006 0.000 2.450 76 A HA 0.566 4.886 4.320 0.000 0.000 0.255 76 A C 1.394 178.967 177.584 -0.019 0.000 1.096 76 A CA 0.035 52.065 52.037 -0.012 0.000 0.778 76 A CB -0.919 18.070 19.000 -0.019 0.000 1.031 76 A HN 1.486 nan 8.150 nan 0.000 0.494 77 G N 1.663 110.454 108.800 -0.015 0.000 2.198 77 G HA2 0.210 4.170 3.960 0.000 0.000 0.260 77 G HA3 0.210 4.170 3.960 0.000 0.000 0.260 77 G C 1.603 176.492 174.900 -0.018 0.000 1.025 77 G CA 0.821 45.911 45.100 -0.016 0.000 0.769 77 G HN 3.060 nan 8.290 nan 0.000 0.507 78 G N -1.205 107.586 108.800 -0.014 0.000 2.752 78 G HA2 0.411 4.372 3.960 0.000 0.000 0.234 78 G HA3 0.411 4.372 3.960 0.000 0.000 0.234 78 G C 0.121 174.996 174.900 -0.041 0.000 1.367 78 G CA 0.922 46.014 45.100 -0.013 0.000 0.879 78 G HN 2.459 nan 8.290 nan 0.000 0.563 79 A N -0.458 122.340 122.820 -0.037 0.000 2.476 79 A HA 0.892 5.212 4.320 0.000 0.000 0.280 79 A C 0.446 178.025 177.584 -0.008 0.000 1.081 79 A CA 0.896 52.867 52.037 -0.110 0.000 0.753 79 A CB 1.034 19.937 19.000 -0.162 0.000 1.248 79 A HN 2.382 nan 8.150 nan 0.000 0.424 80 G N 0.049 108.832 108.800 -0.028 0.000 2.535 80 G HA2 0.488 4.448 3.960 0.000 0.000 0.303 80 G HA3 0.488 4.448 3.960 0.000 0.000 0.303 80 G C 0.414 175.390 174.900 0.126 0.000 1.237 80 G CA -0.306 44.821 45.100 0.046 0.000 0.986 80 G HN 0.577 nan 8.290 nan 0.000 0.494 81 E N -0.043 120.222 120.200 0.108 0.000 2.038 81 E HA -0.124 4.226 4.350 0.000 0.000 0.195 81 E C 2.135 178.802 176.600 0.112 0.000 1.000 81 E CA 0.971 57.442 56.400 0.118 0.000 0.803 81 E CB -0.055 29.680 29.700 0.059 0.000 0.750 81 E HN 0.440 nan 8.360 nan 0.000 0.448 82 Q N 0.669 120.505 119.800 0.060 0.000 2.387 82 Q HA -0.047 4.294 4.340 0.000 0.000 0.211 82 Q C 0.631 176.644 176.000 0.022 0.000 0.952 82 Q CA 0.431 56.257 55.803 0.039 0.000 0.957 82 Q CB 0.213 28.964 28.738 0.023 0.000 1.002 82 Q HN 0.215 nan 8.270 nan 0.000 0.502 83 D N -1.014 119.391 120.400 0.008 0.000 2.380 83 D HA -0.007 4.633 4.640 0.000 0.000 0.212 83 D C -0.374 175.805 176.300 -0.202 0.000 1.021 83 D CA 0.146 54.084 54.000 -0.103 0.000 0.884 83 D CB 0.439 41.126 40.800 -0.188 0.000 1.001 83 D HN 0.130 nan 8.370 nan 0.000 0.506 84 Y N 1.605 121.873 120.300 -0.053 0.000 2.402 84 Y HA 0.248 4.798 4.550 0.000 0.000 0.333 84 Y C 0.779 176.590 175.900 -0.149 0.000 1.076 84 Y CA -0.306 57.717 58.100 -0.130 0.000 1.299 84 Y CB 0.713 39.092 38.460 -0.135 0.000 1.197 84 Y HN -0.236 nan 8.280 nan 0.000 0.517 85 E N 1.586 121.693 120.200 -0.155 0.000 2.313 85 E HA 0.363 4.714 4.350 0.000 0.000 0.272 85 E C -1.175 175.326 176.600 -0.165 0.000 1.038 85 E CA -0.486 55.820 56.400 -0.158 0.000 0.863 85 E CB 0.880 30.424 29.700 -0.260 0.000 1.060 85 E HN 0.383 nan 8.360 nan 0.000 0.402 86 V N 5.731 125.590 119.914 -0.092 0.000 2.488 86 V HA 0.040 4.160 4.120 0.000 0.000 0.277 86 V C 0.748 176.784 176.094 -0.097 0.000 1.046 86 V CA 0.033 62.280 62.300 -0.087 0.000 0.986 86 V CB 1.068 32.861 31.823 -0.050 0.000 0.989 86 V HN 0.722 nan 8.190 nan 0.000 0.475 87 L N 5.478 126.632 121.223 -0.115 0.000 2.262 87 L HA 0.434 4.775 4.340 0.000 0.000 0.197 87 L C 0.586 177.431 176.870 -0.041 0.000 1.073 87 L CA 1.172 55.968 54.840 -0.074 0.000 0.800 87 L CB 0.307 42.310 42.059 -0.094 0.000 0.987 87 L HN 0.533 nan 8.230 nan 0.000 0.470 88 L N 0.548 121.730 121.223 -0.070 0.000 2.294 88 L HA 0.445 4.785 4.340 0.000 0.000 0.283 88 L C -0.352 176.450 176.870 -0.113 0.000 1.015 88 L CA -0.424 54.341 54.840 -0.124 0.000 0.831 88 L CB 1.133 43.045 42.059 -0.244 0.000 1.217 88 L HN -0.093 nan 8.230 nan 0.000 0.420 89 V N 5.037 124.903 119.914 -0.080 0.000 3.032 89 V HA 0.038 4.158 4.120 0.000 0.000 0.307 89 V C 0.679 176.747 176.094 -0.043 0.000 1.097 89 V CA 0.099 62.369 62.300 -0.051 0.000 1.191 89 V CB 0.890 32.699 31.823 -0.024 0.000 0.964 89 V HN 0.949 nan 8.190 nan 0.000 0.494 90 T N 5.942 120.483 114.554 -0.022 0.000 2.709 90 T HA 0.001 4.351 4.350 0.000 0.000 0.269 90 T C 0.096 174.870 174.700 0.123 0.000 1.008 90 T CA 0.546 62.663 62.100 0.028 0.000 1.194 90 T CB -0.328 68.503 68.868 -0.062 0.000 0.986 90 T HN 0.836 nan 8.240 nan 0.000 0.508 91 S N 2.785 118.612 115.700 0.212 0.000 2.503 91 S HA 0.492 4.962 4.470 0.000 0.000 0.301 91 S C 0.181 175.052 174.600 0.452 0.000 1.087 91 S CA -0.814 57.546 58.200 0.268 0.000 1.042 91 S CB 1.894 65.177 63.200 0.138 0.000 1.043 91 S HN 0.638 nan 8.310 nan 0.000 0.489 92 S N 0.728 116.592 115.700 0.272 0.000 2.545 92 S HA 0.539 5.009 4.470 0.000 0.000 0.275 92 S C -0.380 174.190 174.600 -0.050 0.000 1.299 92 S CA -0.410 57.855 58.200 0.108 0.000 1.048 92 S CB -0.028 63.180 63.200 0.012 0.000 0.938 92 S HN 0.646 nan 8.310 nan 0.000 0.496 93 F N 2.266 122.147 119.950 -0.115 0.000 2.817 93 F HA 0.489 5.016 4.527 0.000 0.000 0.333 93 F C 0.341 176.070 175.800 -0.117 0.000 1.085 93 F CA -0.251 57.707 58.000 -0.069 0.000 1.170 93 F CB 0.696 39.673 39.000 -0.038 0.000 1.066 93 F HN 0.373 nan 8.300 nan 0.000 0.564 94 M N 0.394 119.968 119.600 -0.043 0.000 2.373 94 M HA 0.269 4.750 4.480 0.000 0.000 0.290 94 M C -0.617 175.561 176.300 -0.204 0.000 1.143 94 M CA -0.524 54.717 55.300 -0.097 0.000 0.949 94 M CB 1.662 34.220 32.600 -0.071 0.000 1.756 94 M HN -0.011 nan 8.290 nan 0.000 0.494 95 S N 3.218 118.800 115.700 -0.198 0.000 2.645 95 S HA 0.567 5.037 4.470 0.000 0.000 0.266 95 S C -2.395 171.954 174.600 -0.418 0.000 1.258 95 S CA -0.953 57.072 58.200 -0.291 0.000 0.990 95 S CB 0.797 63.871 63.200 -0.210 0.000 0.967 95 S HN 0.537 nan 8.310 nan 0.000 0.556 96 P HA -0.055 nan 4.420 nan 0.000 0.215 96 P C 1.530 178.652 177.300 -0.296 0.000 1.153 96 P CA 1.515 64.133 63.100 -0.802 0.000 0.853 96 P CB -0.218 30.989 31.700 -0.821 0.000 0.788 97 S N -0.018 115.549 115.700 -0.223 0.000 2.356 97 S HA -0.190 4.280 4.470 0.000 0.000 0.223 97 S C 1.829 176.372 174.600 -0.095 0.000 1.032 97 S CA 1.360 59.485 58.200 -0.124 0.000 1.005 97 S CB -1.026 62.111 63.200 -0.105 0.000 0.867 97 S HN 0.339 nan 8.310 nan 0.000 0.449 98 E N 1.469 121.604 120.200 -0.107 0.000 2.051 98 E HA -0.081 4.270 4.350 0.000 0.000 0.192 98 E C 2.349 178.913 176.600 -0.060 0.000 0.991 98 E CA 1.301 57.655 56.400 -0.076 0.000 0.799 98 E CB -0.249 29.403 29.700 -0.080 0.000 0.748 98 E HN 0.358 nan 8.360 nan 0.000 0.449 99 S N 0.726 116.383 115.700 -0.071 0.000 2.374 99 S HA -0.182 4.288 4.470 0.000 0.000 0.227 99 S C 1.871 176.466 174.600 -0.008 0.000 1.037 99 S CA 1.107 59.292 58.200 -0.025 0.000 1.024 99 S CB -0.188 63.043 63.200 0.053 0.000 0.861 99 S HN 0.213 nan 8.310 nan 0.000 0.456 100 R N 0.950 121.442 120.500 -0.012 0.000 2.075 100 R HA -0.041 4.299 4.340 0.000 0.000 0.232 100 R C 2.591 178.885 176.300 -0.010 0.000 1.126 100 R CA 1.625 57.723 56.100 -0.002 0.000 0.963 100 R CB -0.305 29.990 30.300 -0.008 0.000 0.858 100 R HN 0.552 nan 8.270 nan 0.000 0.435 101 S N -1.505 114.183 115.700 -0.021 0.000 2.524 101 S HA 0.130 4.600 4.470 0.000 0.000 0.216 101 S C 1.305 175.896 174.600 -0.016 0.000 0.987 101 S CA 0.363 58.553 58.200 -0.018 0.000 0.909 101 S CB 0.975 64.161 63.200 -0.023 0.000 0.781 101 S HN 0.471 nan 8.310 nan 0.000 0.521 102 G N 1.115 109.904 108.800 -0.019 0.000 2.137 102 G HA2 -0.229 3.731 3.960 0.000 0.000 0.237 102 G HA3 -0.229 3.731 3.960 0.000 0.000 0.237 102 G C -0.037 174.852 174.900 -0.017 0.000 1.002 102 G CA 0.101 45.192 45.100 -0.016 0.000 0.702 102 G HN 0.666 nan 8.290 nan 0.000 0.515 103 S N 0.140 115.826 115.700 -0.023 0.000 2.545 103 S HA 0.489 4.959 4.470 0.000 0.000 0.275 103 S C 0.685 175.272 174.600 -0.021 0.000 1.299 103 S CA 0.090 58.277 58.200 -0.022 0.000 1.048 103 S CB 0.852 64.035 63.200 -0.028 0.000 0.938 103 S HN 0.699 nan 8.310 nan 0.000 0.496 104 N N 1.219 119.911 118.700 -0.013 0.000 2.696 104 N HA -0.116 4.624 4.740 0.000 0.000 0.256 104 N C -2.608 172.904 175.510 0.003 0.000 1.031 104 N CA 0.330 53.377 53.050 -0.005 0.000 0.730 104 N CB -0.894 37.586 38.487 -0.013 0.000 0.894 104 N HN 0.419 nan 8.380 nan 0.000 0.544 105 P HA 0.048 nan 4.420 nan 0.000 0.240 105 P C -0.088 177.224 177.300 0.019 0.000 1.190 105 P CA 0.861 63.964 63.100 0.005 0.000 0.781 105 P CB 0.344 32.041 31.700 -0.006 0.000 0.931 106 N N -0.906 117.813 118.700 0.031 0.000 2.214 106 N HA 0.087 4.827 4.740 0.000 0.000 0.214 106 N C 0.434 175.989 175.510 0.075 0.000 1.132 106 N CA -0.427 52.651 53.050 0.046 0.000 0.856 106 N CB 0.030 38.545 38.487 0.046 0.000 1.020 106 N HN -0.060 nan 8.380 nan 0.000 0.509 107 R N 1.963 122.517 120.500 0.089 0.000 2.504 107 R HA 0.013 4.354 4.340 0.000 0.000 0.291 107 R C -0.524 175.880 176.300 0.173 0.000 0.974 107 R CA 0.215 56.380 56.100 0.110 0.000 1.077 107 R CB 0.267 30.627 30.300 0.101 0.000 0.926 107 R HN -0.054 nan 8.270 nan 0.000 0.407 108 V N 5.469 125.455 119.914 0.120 0.000 2.435 108 V HA 0.551 4.672 4.120 0.000 0.000 0.290 108 V C -0.734 175.390 176.094 0.050 0.000 1.030 108 V CA -0.652 61.722 62.300 0.123 0.000 0.881 108 V CB 1.490 33.411 31.823 0.164 0.000 0.983 108 V HN 0.838 nan 8.190 nan 0.000 0.445 109 R N 6.984 127.517 120.500 0.055 0.000 2.575 109 R HA 0.618 4.958 4.340 0.000 0.000 0.293 109 R C -0.901 175.184 176.300 -0.358 0.000 0.983 109 R CA -0.921 55.027 56.100 -0.255 0.000 0.887 109 R CB 2.036 32.011 30.300 -0.542 0.000 1.184 109 R HN 0.680 nan 8.270 nan 0.000 0.445 110 M N 2.665 121.993 119.600 -0.453 0.000 2.288 110 M HA 0.411 4.891 4.480 0.000 0.000 0.334 110 M C -0.527 175.330 176.300 -0.738 0.000 1.150 110 M CA -0.139 54.960 55.300 -0.335 0.000 1.118 110 M CB -0.086 32.424 32.600 -0.149 0.000 1.501 110 M HN 0.442 nan 8.290 nan 0.000 0.462 111 F N 0.126 120.104 119.950 0.045 0.000 2.828 111 F HA 0.541 5.068 4.527 0.000 0.000 0.355 111 F C 0.752 176.568 175.800 0.027 0.000 1.200 111 F CA -0.833 57.187 58.000 0.033 0.000 1.062 111 F CB 1.153 40.183 39.000 0.050 0.000 1.351 111 F HN 0.713 nan 8.300 nan 0.000 0.504 112 G N 2.100 110.966 108.800 0.110 0.000 2.588 112 G HA2 0.351 4.312 3.960 0.000 0.000 0.278 112 G HA3 0.351 4.312 3.960 0.000 0.000 0.278 112 G C -1.838 173.048 174.900 -0.023 0.000 1.307 112 G CA -1.341 43.769 45.100 0.017 0.000 1.016 112 G HN 0.322 nan 8.290 nan 0.000 0.503 113 P HA -0.076 nan 4.420 nan 0.000 0.219 113 P C 1.255 178.535 177.300 -0.034 0.000 1.146 113 P CA 1.503 64.504 63.100 -0.165 0.000 0.808 113 P CB 0.111 31.643 31.700 -0.281 0.000 0.779 114 D N -0.350 120.043 120.400 -0.011 0.000 2.277 114 D HA -0.103 4.538 4.640 0.000 0.000 0.208 114 D C 1.241 177.569 176.300 0.046 0.000 0.962 114 D CA 0.865 54.877 54.000 0.019 0.000 0.865 114 D CB -0.400 40.410 40.800 0.017 0.000 0.939 114 D HN 0.221 nan 8.370 nan 0.000 0.510 115 K N 0.058 120.505 120.400 0.078 0.000 2.367 115 K HA 0.238 4.558 4.320 0.000 0.000 0.194 115 K C 0.773 177.438 176.600 0.107 0.000 1.027 115 K CA -0.093 56.270 56.287 0.127 0.000 1.075 115 K CB 0.958 33.602 32.500 0.241 0.000 0.845 115 K HN 0.159 nan 8.250 nan 0.000 0.529 116 L N 1.628 122.899 121.223 0.080 0.000 2.399 116 L HA 0.235 4.576 4.340 0.000 0.000 0.265 116 L C 0.458 177.354 176.870 0.044 0.000 1.089 116 L CA -1.115 53.757 54.840 0.053 0.000 0.802 116 L CB 1.066 43.165 42.059 0.067 0.000 1.180 116 L HN -0.166 nan 8.230 nan 0.000 0.454 117 V N 0.190 120.124 119.914 0.033 0.000 2.508 117 V HA 0.175 4.295 4.120 0.000 0.000 0.281 117 V C 1.040 177.170 176.094 0.060 0.000 1.041 117 V CA -0.086 62.237 62.300 0.038 0.000 1.016 117 V CB 0.771 32.610 31.823 0.026 0.000 0.984 117 V HN 0.762 nan 8.190 nan 0.000 0.478 118 R N 3.477 124.012 120.500 0.060 0.000 2.240 118 R HA 0.204 4.544 4.340 0.000 0.000 0.203 118 R C 2.263 178.615 176.300 0.087 0.000 1.011 118 R CA 1.173 57.315 56.100 0.071 0.000 1.007 118 R CB -0.173 30.160 30.300 0.055 0.000 0.911 118 R HN 0.974 nan 8.270 nan 0.000 0.468 119 A N 0.902 123.773 122.820 0.085 0.000 1.858 119 A HA -0.126 4.195 4.320 0.000 0.000 0.216 119 A C 2.271 179.956 177.584 0.168 0.000 1.190 119 A CA 1.782 53.880 52.037 0.101 0.000 0.617 119 A CB -0.659 18.391 19.000 0.085 0.000 0.827 119 A HN 0.378 nan 8.150 nan 0.000 0.443 120 A N -0.403 122.531 122.820 0.189 0.000 1.897 120 A HA 0.282 4.602 4.320 0.000 0.000 0.215 120 A C 2.411 180.233 177.584 0.396 0.000 1.181 120 A CA 1.723 53.951 52.037 0.319 0.000 0.620 120 A CB -0.902 18.164 19.000 0.111 0.000 0.821 120 A HN 1.083 nan 8.150 nan 0.000 0.443 121 A N -0.669 122.290 122.820 0.232 0.000 2.121 121 A HA -0.042 4.278 4.320 0.000 0.000 0.218 121 A C 1.822 179.527 177.584 0.202 0.000 1.154 121 A CA 1.823 53.991 52.037 0.218 0.000 0.679 121 A CB -0.330 18.750 19.000 0.133 0.000 0.795 121 A HN 0.502 nan 8.150 nan 0.000 0.458 122 E N 0.263 120.564 120.200 0.170 0.000 2.158 122 E HA 0.002 4.352 4.350 0.000 0.000 0.191 122 E C 0.644 177.277 176.600 0.055 0.000 0.982 122 E CA 0.846 57.307 56.400 0.101 0.000 0.823 122 E CB 0.023 29.766 29.700 0.072 0.000 0.766 122 E HN 0.655 nan 8.360 nan 0.000 0.468 123 K N -0.135 120.294 120.400 0.048 0.000 2.148 123 K HA 0.421 4.741 4.320 0.000 0.000 0.239 123 K C -0.164 176.209 176.600 -0.379 0.000 1.018 123 K CA -0.627 55.521 56.287 -0.232 0.000 0.923 123 K CB 0.928 33.134 32.500 -0.489 0.000 1.117 123 K HN -0.125 nan 8.250 nan 0.000 0.477 124 R N 0.299 120.426 120.500 -0.620 0.000 2.532 124 R HA 0.409 4.749 4.340 0.000 0.000 0.295 124 R C -1.018 174.828 176.300 -0.757 0.000 0.968 124 R CA -0.643 55.179 56.100 -0.463 0.000 0.916 124 R CB 0.951 31.113 30.300 -0.230 0.000 1.124 124 R HN 0.535 nan 8.270 nan 0.000 0.463 125 W N 0.288 121.577 121.300 -0.019 0.000 3.047 125 W HA 0.250 4.910 4.660 0.000 0.000 0.341 125 W C 0.100 176.590 176.519 -0.048 0.000 1.225 125 W CA -0.577 56.744 57.345 -0.039 0.000 1.150 125 W CB 0.982 30.416 29.460 -0.043 0.000 1.470 125 W HN 0.628 nan 8.180 nan 0.000 0.578 126 D N -1.002 119.519 120.400 0.201 0.000 2.525 126 D HA 0.166 4.807 4.640 0.000 0.000 0.231 126 D C 0.230 176.555 176.300 0.041 0.000 1.216 126 D CA -0.102 53.947 54.000 0.081 0.000 0.813 126 D CB 0.323 41.151 40.800 0.048 0.000 1.108 126 D HN 0.048 nan 8.370 nan 0.000 0.524 127 R N 0.281 120.823 120.500 0.071 0.000 2.750 127 R HA 0.729 5.069 4.340 0.000 0.000 0.281 127 R C -1.224 175.066 176.300 -0.017 0.000 0.972 127 R CA -0.887 55.234 56.100 0.035 0.000 0.912 127 R CB 2.859 33.228 30.300 0.115 0.000 1.187 127 R HN -0.108 nan 8.270 nan 0.000 0.464 128 V N 2.335 122.189 119.914 -0.099 0.000 2.567 128 V HA 0.301 4.421 4.120 0.000 0.000 0.298 128 V C -0.478 175.495 176.094 -0.202 0.000 1.047 128 V CA -0.847 61.322 62.300 -0.219 0.000 0.880 128 V CB 2.269 33.792 31.823 -0.500 0.000 1.009 128 V HN 0.572 nan 8.190 nan 0.000 0.429 129 K N 5.498 125.755 120.400 -0.238 0.000 2.265 129 K HA 0.703 5.024 4.320 0.000 0.000 0.267 129 K C -1.170 175.324 176.600 -0.176 0.000 0.994 129 K CA -0.517 55.569 56.287 -0.335 0.000 0.860 129 K CB 1.092 33.170 32.500 -0.702 0.000 1.099 129 K HN 0.643 nan 8.250 nan 0.000 0.448 130 I N 4.736 125.241 120.570 -0.109 0.000 2.362 130 I HA 0.244 4.414 4.170 0.000 0.000 0.289 130 I C -0.755 175.394 176.117 0.055 0.000 0.994 130 I CA -1.152 60.151 61.300 0.006 0.000 1.158 130 I CB 1.865 39.918 38.000 0.088 0.000 1.315 130 I HN 0.222 nan 8.210 nan 0.000 0.451 131 V N 5.556 125.498 119.914 0.046 0.000 2.384 131 V HA 0.363 4.483 4.120 0.000 0.000 0.287 131 V C -0.273 175.885 176.094 0.108 0.000 1.020 131 V CA -0.476 61.871 62.300 0.078 0.000 0.850 131 V CB 1.477 33.309 31.823 0.015 0.000 0.987 131 V HN 0.811 nan 8.190 nan 0.000 0.436 132 C N 3.494 122.892 119.300 0.164 0.000 2.382 132 C HA 0.800 5.260 4.460 0.000 0.000 0.327 132 C C 0.545 175.692 174.990 0.261 0.000 1.250 132 C CA -0.417 58.711 59.018 0.184 0.000 1.707 132 C CB 1.308 29.157 27.740 0.182 0.000 2.272 132 C HN 0.882 nan 8.230 nan 0.000 0.506 133 S N 1.352 117.126 115.700 0.123 0.000 2.542 133 S HA 0.678 5.148 4.470 0.000 0.000 0.293 133 S C -0.910 173.437 174.600 -0.422 0.000 1.089 133 S CA -0.390 57.790 58.200 -0.033 0.000 0.961 133 S CB 1.718 64.960 63.200 0.071 0.000 1.062 133 S HN 0.724 nan 8.310 nan 0.000 0.483 134 Q N 1.820 121.196 119.800 -0.708 0.000 3.412 134 Q HA 0.404 4.744 4.340 0.000 0.000 0.219 134 Q C -2.650 173.076 176.000 -0.458 0.000 0.913 134 Q CA -1.565 53.794 55.803 -0.738 0.000 0.722 134 Q CB 1.115 29.051 28.738 -1.335 0.000 1.385 134 Q HN 0.247 nan 8.270 nan 0.000 0.461 135 P HA 0.063 nan 4.420 nan 0.000 0.240 135 P C -0.066 176.989 177.300 -0.409 0.000 1.190 135 P CA 0.585 63.415 63.100 -0.450 0.000 0.781 135 P CB 0.210 31.560 31.700 -0.583 0.000 0.931 136 Y N -1.058 119.200 120.300 -0.070 0.000 2.478 136 Y HA 0.331 4.881 4.550 0.000 0.000 0.261 136 Y C 0.979 176.841 175.900 -0.062 0.000 1.127 136 Y CA -0.062 58.004 58.100 -0.056 0.000 1.288 136 Y CB 0.201 38.622 38.460 -0.066 0.000 1.084 136 Y HN -0.125 nan 8.280 nan 0.000 0.530 137 S N -0.225 115.484 115.700 0.014 0.000 2.603 137 S HA 0.410 4.880 4.470 0.000 0.000 0.274 137 S C -0.464 174.123 174.600 -0.021 0.000 1.168 137 S CA -0.811 57.390 58.200 0.003 0.000 0.963 137 S CB 0.983 64.186 63.200 0.006 0.000 1.078 137 S HN 0.232 nan 8.310 nan 0.000 0.477 138 K N 2.341 122.743 120.400 0.003 0.000 2.399 138 K HA 0.235 4.555 4.320 0.000 0.000 0.204 138 K C 0.126 176.744 176.600 0.030 0.000 1.023 138 K CA -0.195 56.103 56.287 0.019 0.000 1.127 138 K CB 0.352 32.861 32.500 0.015 0.000 0.856 138 K HN 0.496 nan 8.250 nan 0.000 0.514 139 D N 0.498 120.913 120.400 0.024 0.000 2.234 139 D HA -0.015 4.625 4.640 0.000 0.000 0.205 139 D C 0.140 176.457 176.300 0.028 0.000 0.962 139 D CA 0.843 54.856 54.000 0.022 0.000 0.855 139 D CB 0.376 41.185 40.800 0.015 0.000 0.951 139 D HN -0.054 nan 8.370 nan 0.000 0.500 140 S N -0.127 115.600 115.700 0.044 0.000 2.588 140 S HA 0.496 4.966 4.470 0.000 0.000 0.275 140 S C -2.688 171.963 174.600 0.085 0.000 1.130 140 S CA -1.221 57.007 58.200 0.046 0.000 0.855 140 S CB 2.604 65.822 63.200 0.031 0.000 1.116 140 S HN -0.185 nan 8.310 nan 0.000 0.472 141 P HA 0.450 nan 4.420 nan 0.000 0.269 141 P C -0.973 176.324 177.300 -0.005 0.000 1.209 141 P CA -0.193 62.886 63.100 -0.036 0.000 0.776 141 P CB 0.142 31.788 31.700 -0.090 0.000 0.876 142 F N -0.820 119.010 119.950 -0.199 0.000 2.664 142 F HA 0.911 5.439 4.527 0.000 0.000 0.317 142 F C 0.174 175.744 175.800 -0.382 0.000 1.108 142 F CA -0.557 57.301 58.000 -0.237 0.000 0.957 142 F CB 1.188 40.076 39.000 -0.186 0.000 1.365 142 F HN 0.587 nan 8.300 nan 0.000 0.475 143 G N 0.470 109.110 108.800 -0.268 0.000 2.539 143 G HA2 0.415 4.375 3.960 0.000 0.000 0.138 143 G HA3 0.415 4.375 3.960 0.000 0.000 0.138 143 G C -2.303 172.429 174.900 -0.280 0.000 1.148 143 G CA -0.800 43.954 45.100 -0.577 0.000 1.057 143 G HN 0.795 nan 8.290 nan 0.000 0.511 144 L N 0.346 121.443 121.223 -0.209 0.000 2.354 144 L HA 0.596 4.936 4.340 0.000 0.000 0.264 144 L C 1.362 178.236 176.870 0.007 0.000 1.008 144 L CA -0.595 54.203 54.840 -0.069 0.000 0.819 144 L CB 2.162 44.250 42.059 0.049 0.000 1.339 144 L HN 0.611 nan 8.230 nan 0.000 0.420 145 S N 1.130 116.828 115.700 -0.004 0.000 2.387 145 S HA 0.204 4.674 4.470 0.000 0.000 0.221 145 S C -0.073 174.697 174.600 0.283 0.000 1.041 145 S CA 0.476 58.759 58.200 0.137 0.000 0.959 145 S CB 0.260 63.574 63.200 0.189 0.000 0.843 145 S HN 0.465 nan 8.310 nan 0.000 0.488 146 F N -1.326 118.673 119.950 0.082 0.000 2.779 146 F HA 0.792 5.320 4.527 0.000 0.000 0.316 146 F C -1.297 174.527 175.800 0.041 0.000 1.164 146 F CA -1.214 56.828 58.000 0.071 0.000 0.924 146 F CB 1.558 40.597 39.000 0.066 0.000 1.348 146 F HN -0.179 nan 8.300 nan 0.000 0.467 147 V N 1.485 121.526 119.914 0.212 0.000 2.817 147 V HA 0.626 4.746 4.120 0.000 0.000 0.303 147 V C -1.538 174.558 176.094 0.002 0.000 1.151 147 V CA -0.549 61.731 62.300 -0.032 0.000 0.929 147 V CB 2.310 34.080 31.823 -0.089 0.000 1.030 147 V HN 0.923 nan 8.190 nan 0.000 0.427 148 R N 5.063 125.457 120.500 -0.177 0.000 2.476 148 R HA 0.592 4.932 4.340 0.000 0.000 0.305 148 R C -1.732 174.210 176.300 -0.597 0.000 0.965 148 R CA -0.379 55.582 56.100 -0.233 0.000 0.867 148 R CB 2.006 32.296 30.300 -0.016 0.000 1.176 148 R HN 0.600 nan 8.270 nan 0.000 0.447 149 F N 2.335 122.178 119.950 -0.179 0.000 2.422 149 F HA 0.440 4.967 4.527 0.000 0.000 0.333 149 F C 0.738 176.341 175.800 -0.329 0.000 1.095 149 F CA -0.509 57.411 58.000 -0.134 0.000 1.038 149 F CB 1.298 40.291 39.000 -0.012 0.000 1.156 149 F HN 0.231 nan 8.300 nan 0.000 0.483 150 H N 0.106 119.353 119.070 0.296 0.000 2.679 150 H HA 0.380 4.936 4.556 0.000 0.000 0.360 150 H C -0.616 174.853 175.328 0.234 0.000 1.105 150 H CA -0.859 55.322 56.048 0.221 0.000 1.196 150 H CB 2.086 31.963 29.762 0.191 0.000 1.636 150 H HN 0.640 nan 8.280 nan 0.000 0.531 151 S N 2.452 118.315 115.700 0.271 0.000 2.669 151 S HA 0.387 4.857 4.470 0.000 0.000 0.270 151 S C -2.647 172.032 174.600 0.133 0.000 1.225 151 S CA -1.502 56.819 58.200 0.203 0.000 0.991 151 S CB 1.181 64.459 63.200 0.130 0.000 0.987 151 S HN 0.300 nan 8.310 nan 0.000 0.552 152 P HA 0.309 nan 4.420 nan 0.000 0.269 152 P C -2.252 174.967 177.300 -0.135 0.000 1.209 152 P CA -0.745 62.288 63.100 -0.112 0.000 0.776 152 P CB -0.501 31.223 31.700 0.041 0.000 0.876 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 153 P CB 0.000 31.599 31.700 -0.168 0.000 0.726