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 1d0i_1_H DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG DATA SEQUENCE AGS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 R N 1.032 121.543 120.500 0.019 0.000 2.694 2 R HA 0.540 4.882 4.340 0.003 0.000 0.268 2 R C 1.036 177.345 176.300 0.015 0.000 1.061 2 R CA -0.171 55.937 56.100 0.014 0.000 1.133 2 R CB 0.685 30.991 30.300 0.011 0.000 1.020 2 R HN 0.666 nan 8.270 nan 0.000 0.475 3 S N 1.239 116.946 115.700 0.012 0.000 2.693 3 S HA 0.157 4.629 4.470 0.003 0.000 0.276 3 S C 1.019 175.630 174.600 0.018 0.000 1.192 3 S CA -0.801 57.409 58.200 0.016 0.000 0.994 3 S CB 0.831 64.040 63.200 0.015 0.000 1.012 3 S HN 0.462 nan 8.310 nan 0.000 0.550 4 L N 1.004 122.243 121.223 0.026 0.000 2.201 4 L HA 0.092 4.433 4.340 0.003 0.000 0.212 4 L C 2.749 179.636 176.870 0.028 0.000 1.105 4 L CA 1.917 56.777 54.840 0.034 0.000 0.775 4 L CB -1.287 40.803 42.059 0.052 0.000 0.913 4 L HN 0.964 nan 8.230 nan 0.000 0.440 5 A N -0.332 122.503 122.820 0.024 0.000 1.968 5 A HA -0.156 4.166 4.320 0.003 0.000 0.217 5 A C 2.104 179.690 177.584 0.004 0.000 1.169 5 A CA 1.537 53.584 52.037 0.017 0.000 0.638 5 A CB -0.569 18.441 19.000 0.016 0.000 0.812 5 A HN 0.590 nan 8.150 nan 0.000 0.446 6 N N -0.186 118.514 118.700 -0.000 0.000 2.325 6 N HA 0.295 5.036 4.740 0.003 0.000 0.182 6 N C -0.021 175.472 175.510 -0.029 0.000 1.088 6 N CA 0.959 54.002 53.050 -0.012 0.000 0.879 6 N CB 0.430 38.913 38.487 -0.007 0.000 0.983 6 N HN 0.365 nan 8.380 nan 0.000 0.471 7 A N 1.034 123.836 122.820 -0.030 0.000 2.577 7 A HA 0.535 4.857 4.320 0.003 0.000 0.297 7 A C -2.968 174.585 177.584 -0.052 0.000 1.060 7 A CA -1.089 50.905 52.037 -0.072 0.000 0.697 7 A CB 1.549 20.506 19.000 -0.071 0.000 1.281 7 A HN 0.049 nan 8.150 nan 0.000 0.402 8 P HA 0.332 nan 4.420 nan 0.000 0.270 8 P C -0.516 176.849 177.300 0.108 0.000 1.223 8 P CA 0.124 63.226 63.100 0.003 0.000 0.785 8 P CB 0.500 32.197 31.700 -0.005 0.000 0.923 9 I N 1.744 122.390 120.570 0.126 0.000 2.371 9 I HA 0.201 4.373 4.170 0.003 0.000 0.290 9 I C 0.998 177.213 176.117 0.164 0.000 1.028 9 I CA -0.671 60.710 61.300 0.135 0.000 1.345 9 I CB 0.720 38.778 38.000 0.096 0.000 1.407 9 I HN 0.278 nan 8.210 nan 0.000 0.501 10 M N 8.294 127.962 119.600 0.114 0.000 2.185 10 M HA 0.376 4.858 4.480 0.003 0.000 0.357 10 M C -0.891 175.380 176.300 -0.047 0.000 1.260 10 M CA 0.265 55.535 55.300 -0.049 0.000 1.124 10 M CB 0.378 32.770 32.600 -0.347 0.000 1.600 10 M HN 0.290 nan 8.290 nan 0.000 0.467 11 I N 7.757 128.277 120.570 -0.084 0.000 2.390 11 I HA 0.312 4.484 4.170 0.003 0.000 0.283 11 I C -1.132 174.810 176.117 -0.292 0.000 1.016 11 I CA -0.358 60.869 61.300 -0.123 0.000 1.151 11 I CB 0.298 38.254 38.000 -0.075 0.000 1.293 11 I HN 0.699 nan 8.210 nan 0.000 0.458 12 L N 6.557 127.684 121.223 -0.160 0.000 2.296 12 L HA 0.489 4.831 4.340 0.003 0.000 0.286 12 L C 0.010 176.844 176.870 -0.060 0.000 1.023 12 L CA -0.409 54.374 54.840 -0.094 0.000 0.812 12 L CB 1.408 43.484 42.059 0.029 0.000 1.223 12 L HN 0.497 nan 8.230 nan 0.000 0.421 13 N N 2.290 120.959 118.700 -0.051 0.000 2.407 13 N HA 0.344 5.086 4.740 0.003 0.000 0.277 13 N C 0.067 175.622 175.510 0.076 0.000 0.995 13 N CA -0.244 52.810 53.050 0.007 0.000 0.903 13 N CB 2.645 41.108 38.487 -0.040 0.000 1.218 13 N HN 0.755 nan 8.380 nan 0.000 0.487 14 G N 2.007 110.846 108.800 0.065 0.000 2.489 14 G HA2 0.237 4.198 3.960 0.003 0.000 0.271 14 G HA3 0.237 4.198 3.960 0.003 0.000 0.271 14 G C -2.407 172.492 174.900 -0.002 0.000 1.427 14 G CA -0.654 44.482 45.100 0.060 0.000 1.057 14 G HN 0.291 nan 8.290 nan 0.000 0.532 15 P HA 0.082 nan 4.420 nan 0.000 0.271 15 P C -0.268 176.962 177.300 -0.117 0.000 1.218 15 P CA 0.027 63.031 63.100 -0.160 0.000 0.780 15 P CB 0.884 32.358 31.700 -0.376 0.000 0.901 16 N N -0.071 118.579 118.700 -0.083 0.000 2.955 16 N HA -0.167 4.575 4.740 0.003 0.000 0.230 16 N C 1.022 176.482 175.510 -0.084 0.000 0.891 16 N CA 0.950 53.948 53.050 -0.086 0.000 1.002 16 N CB -1.765 36.655 38.487 -0.113 0.000 1.063 16 N HN 0.417 nan 8.380 nan 0.000 0.601 17 L N 1.554 122.751 121.223 -0.043 0.000 2.376 17 L HA -0.075 4.266 4.340 0.003 0.000 0.219 17 L C 2.059 178.940 176.870 0.017 0.000 1.133 17 L CA 1.463 56.297 54.840 -0.011 0.000 0.816 17 L CB -0.506 41.585 42.059 0.054 0.000 0.933 17 L HN 0.401 nan 8.230 nan 0.000 0.449 18 N N 0.647 119.362 118.700 0.025 0.000 2.272 18 N HA -0.200 4.542 4.740 0.003 0.000 0.185 18 N C 1.482 176.997 175.510 0.009 0.000 1.014 18 N CA 1.025 54.097 53.050 0.037 0.000 0.870 18 N CB -0.302 38.211 38.487 0.044 0.000 0.975 18 N HN 0.340 nan 8.380 nan 0.000 0.433 19 L N 0.139 121.348 121.223 -0.023 0.000 2.629 19 L HA 0.269 4.611 4.340 0.003 0.000 0.230 19 L C 0.244 177.084 176.870 -0.050 0.000 1.151 19 L CA -0.668 54.150 54.840 -0.036 0.000 0.924 19 L CB -0.201 41.827 42.059 -0.051 0.000 1.137 19 L HN 0.247 nan 8.230 nan 0.000 0.457 20 L N 1.094 122.292 121.223 -0.042 0.000 2.525 20 L HA 0.231 4.572 4.340 0.003 0.000 0.278 20 L C 1.202 178.071 176.870 -0.001 0.000 1.218 20 L CA 1.537 56.358 54.840 -0.032 0.000 0.878 20 L CB 0.527 42.595 42.059 0.015 0.000 1.127 20 L HN 0.334 nan 8.230 nan 0.000 0.492 21 G N 2.429 111.241 108.800 0.019 0.000 2.232 21 G HA2 -0.286 3.676 3.960 0.003 0.000 0.226 21 G HA3 -0.286 3.676 3.960 0.003 0.000 0.226 21 G C 0.850 175.761 174.900 0.017 0.000 0.996 21 G CA 0.522 45.638 45.100 0.026 0.000 0.626 21 G HN 0.629 nan 8.290 nan 0.000 0.509 22 Q N -0.110 119.692 119.800 0.003 0.000 2.226 22 Q HA 0.190 4.532 4.340 0.003 0.000 0.199 22 Q C 1.357 177.362 176.000 0.008 0.000 0.945 22 Q CA 1.135 56.939 55.803 0.002 0.000 0.861 22 Q CB 0.171 28.904 28.738 -0.008 0.000 0.953 22 Q HN 0.687 nan 8.270 nan 0.000 0.490 23 R N 1.248 121.748 120.500 0.000 0.000 2.720 23 R HA 0.176 4.518 4.340 0.003 0.000 0.272 23 R C -0.883 175.456 176.300 0.064 0.000 0.991 23 R CA -0.808 55.299 56.100 0.012 0.000 1.010 23 R CB -0.121 30.162 30.300 -0.028 0.000 1.141 23 R HN 0.026 nan 8.270 nan 0.000 0.494 24 Q N -0.561 119.292 119.800 0.089 0.000 2.355 24 Q HA -0.152 4.189 4.340 0.003 0.000 0.359 24 Q C -1.599 174.508 176.000 0.177 0.000 1.244 24 Q CA 0.409 56.298 55.803 0.143 0.000 1.142 24 Q CB -0.973 27.885 28.738 0.201 0.000 1.280 24 Q HN 0.587 nan 8.270 nan 0.000 0.300 25 P HA -0.102 nan 4.420 nan 0.000 0.231 25 P C 0.388 177.728 177.300 0.067 0.000 1.168 25 P CA 1.214 64.370 63.100 0.094 0.000 0.779 25 P CB 0.274 32.010 31.700 0.060 0.000 0.844 26 E N 0.142 120.373 120.200 0.051 0.000 2.072 26 E HA -0.086 4.266 4.350 0.003 0.000 0.191 26 E C 2.049 178.641 176.600 -0.013 0.000 0.985 26 E CA 1.028 57.439 56.400 0.019 0.000 0.801 26 E CB -1.047 28.662 29.700 0.015 0.000 0.750 26 E HN 0.280 nan 8.360 nan 0.000 0.452 27 I N -0.925 119.632 120.570 -0.023 0.000 2.296 27 I HA -0.125 4.047 4.170 0.003 0.000 0.242 27 I C 1.494 177.418 176.117 -0.323 0.000 1.087 27 I CA 0.970 62.161 61.300 -0.182 0.000 1.393 27 I CB -0.053 37.831 38.000 -0.194 0.000 1.093 27 I HN 0.031 nan 8.210 nan 0.000 0.421 28 Y N 0.936 121.257 120.300 0.034 0.000 2.449 28 Y HA 0.388 4.939 4.550 0.003 0.000 0.254 28 Y C 1.312 177.236 175.900 0.039 0.000 1.140 28 Y CA 0.365 58.491 58.100 0.044 0.000 1.272 28 Y CB 0.171 38.659 38.460 0.046 0.000 1.114 28 Y HN 0.265 nan 8.280 nan 0.000 0.525 29 G N 0.264 109.146 108.800 0.136 0.000 2.698 29 G HA2 -0.214 3.748 3.960 0.003 0.000 0.225 29 G HA3 -0.214 3.748 3.960 0.003 0.000 0.225 29 G C 0.542 175.493 174.900 0.086 0.000 1.345 29 G CA -0.059 45.094 45.100 0.088 0.000 0.871 29 G HN 0.468 nan 8.290 nan 0.000 0.540 30 S N -0.927 114.805 115.700 0.054 0.000 2.603 30 S HA 0.339 4.811 4.470 0.003 0.000 0.232 30 S C 0.157 174.771 174.600 0.025 0.000 1.016 30 S CA 0.719 58.942 58.200 0.038 0.000 0.976 30 S CB 0.503 63.718 63.200 0.026 0.000 0.921 30 S HN 0.675 nan 8.310 nan 0.000 0.516 31 D N 3.478 123.894 120.400 0.027 0.000 2.357 31 D HA 0.329 4.971 4.640 0.003 0.000 0.242 31 D C 0.732 177.035 176.300 0.004 0.000 1.153 31 D CA 0.493 54.496 54.000 0.005 0.000 0.918 31 D CB 1.439 42.236 40.800 -0.004 0.000 1.181 31 D HN 0.483 nan 8.370 nan 0.000 0.435 32 T N -1.725 112.816 114.554 -0.021 0.000 2.893 32 T HA 0.220 4.572 4.350 0.003 0.000 0.279 32 T C 1.112 175.788 174.700 -0.041 0.000 0.991 32 T CA -0.782 61.306 62.100 -0.021 0.000 0.950 32 T CB 0.746 69.596 68.868 -0.031 0.000 1.223 32 T HN 0.089 nan 8.240 nan 0.000 0.585 33 L N 0.706 121.915 121.223 -0.023 0.000 2.201 33 L HA 0.229 4.571 4.340 0.003 0.000 0.212 33 L C 2.679 179.456 176.870 -0.155 0.000 1.105 33 L CA 1.935 56.766 54.840 -0.015 0.000 0.775 33 L CB -1.413 40.706 42.059 0.100 0.000 0.913 33 L HN 0.924 nan 8.230 nan 0.000 0.440 34 A N -1.164 121.569 122.820 -0.145 0.000 1.968 34 A HA -0.147 4.175 4.320 0.003 0.000 0.217 34 A C 1.926 179.366 177.584 -0.240 0.000 1.169 34 A CA 1.471 53.374 52.037 -0.224 0.000 0.638 34 A CB -0.506 18.413 19.000 -0.135 0.000 0.812 34 A HN 0.439 nan 8.150 nan 0.000 0.446 35 D N 0.092 120.392 120.400 -0.166 0.000 2.097 35 D HA -0.119 4.523 4.640 0.003 0.000 0.195 35 D C 2.103 178.279 176.300 -0.206 0.000 0.989 35 D CA 1.497 55.407 54.000 -0.149 0.000 0.827 35 D CB -0.568 40.177 40.800 -0.091 0.000 0.966 35 D HN 0.214 nan 8.370 nan 0.000 0.456 36 V N 1.193 120.960 119.914 -0.244 0.000 2.282 36 V HA -0.268 3.854 4.120 0.003 0.000 0.249 36 V C 2.498 178.322 176.094 -0.449 0.000 1.057 36 V CA 1.976 64.079 62.300 -0.329 0.000 1.032 36 V CB -0.540 31.029 31.823 -0.423 0.000 0.645 36 V HN 0.228 nan 8.190 nan 0.000 0.447 37 E N -0.000 119.706 120.200 -0.823 0.000 2.097 37 E HA -0.274 4.077 4.350 0.003 0.000 0.196 37 E C 2.232 178.564 176.600 -0.447 0.000 1.000 37 E CA 1.509 57.257 56.400 -1.087 0.000 0.804 37 E CB -0.256 28.639 29.700 -1.342 0.000 0.740 37 E HN 0.591 nan 8.360 nan 0.000 0.454 38 A N 0.775 123.405 122.820 -0.318 0.000 1.902 38 A HA -0.158 4.164 4.320 0.003 0.000 0.217 38 A C 2.183 179.696 177.584 -0.120 0.000 1.181 38 A CA 1.122 53.052 52.037 -0.179 0.000 0.623 38 A CB -0.640 18.276 19.000 -0.140 0.000 0.818 38 A HN 0.302 nan 8.150 nan 0.000 0.443 39 L N -0.791 120.360 121.223 -0.120 0.000 2.079 39 L HA -0.270 4.071 4.340 0.003 0.000 0.210 39 L C 2.669 179.530 176.870 -0.016 0.000 1.081 39 L CA 1.395 56.199 54.840 -0.060 0.000 0.752 39 L CB -0.614 41.410 42.059 -0.057 0.000 0.896 39 L HN 0.508 nan 8.230 nan 0.000 0.433 40 C N -1.533 117.757 119.300 -0.018 0.000 2.457 40 C HA -0.075 4.386 4.460 0.003 0.000 0.278 40 C C 2.792 177.812 174.990 0.050 0.000 1.309 40 C CA 0.078 59.135 59.018 0.065 0.000 1.735 40 C CB -0.398 27.434 27.740 0.153 0.000 1.992 40 C HN 0.327 nan 8.230 nan 0.000 0.493 41 V N 1.477 121.388 119.914 -0.004 0.000 2.287 41 V HA -0.269 3.853 4.120 0.003 0.000 0.248 41 V C 2.572 178.677 176.094 0.017 0.000 1.053 41 V CA 2.276 64.577 62.300 0.003 0.000 1.027 41 V CB -0.674 31.128 31.823 -0.035 0.000 0.646 41 V HN 0.592 nan 8.190 nan 0.000 0.447 42 K N 0.204 120.606 120.400 0.005 0.000 2.032 42 K HA -0.209 4.113 4.320 0.003 0.000 0.209 42 K C 2.174 178.799 176.600 0.042 0.000 1.048 42 K CA 1.781 58.076 56.287 0.012 0.000 0.927 42 K CB -0.384 32.116 32.500 -0.001 0.000 0.712 42 K HN 0.416 nan 8.250 nan 0.000 0.441 43 A N 0.879 123.740 122.820 0.069 0.000 1.902 43 A HA -0.070 4.251 4.320 0.003 0.000 0.217 43 A C 2.325 180.020 177.584 0.184 0.000 1.181 43 A CA 1.822 53.935 52.037 0.127 0.000 0.623 43 A CB -0.811 18.273 19.000 0.138 0.000 0.818 43 A HN 0.510 nan 8.150 nan 0.000 0.443 44 A N -0.061 122.843 122.820 0.139 0.000 1.902 44 A HA 0.169 4.490 4.320 0.003 0.000 0.217 44 A C 2.516 180.178 177.584 0.131 0.000 1.181 44 A CA 2.057 54.183 52.037 0.148 0.000 0.623 44 A CB -1.079 17.984 19.000 0.104 0.000 0.818 44 A HN 1.088 nan 8.150 nan 0.000 0.443 45 A N 0.024 122.888 122.820 0.075 0.000 1.917 45 A HA 0.076 4.397 4.320 0.003 0.000 0.219 45 A C 2.446 180.035 177.584 0.008 0.000 1.182 45 A CA 2.196 54.255 52.037 0.036 0.000 0.633 45 A CB -1.046 17.963 19.000 0.015 0.000 0.819 45 A HN 1.196 nan 8.150 nan 0.000 0.448 46 A N -1.785 121.025 122.820 -0.017 0.000 2.131 46 A HA -0.160 4.162 4.320 0.003 0.000 0.220 46 A C 1.647 179.027 177.584 -0.341 0.000 1.158 46 A CA 1.426 53.372 52.037 -0.152 0.000 0.665 46 A CB -0.663 18.239 19.000 -0.163 0.000 0.795 46 A HN 0.701 nan 8.150 nan 0.000 0.460 47 H N -1.852 117.233 119.070 0.025 0.000 2.592 47 H HA 0.295 4.852 4.556 0.003 0.000 0.279 47 H C 1.437 176.777 175.328 0.020 0.000 1.089 47 H CA 0.423 56.486 56.048 0.024 0.000 1.150 47 H CB 0.206 29.987 29.762 0.031 0.000 1.575 47 H HN 0.595 nan 8.280 nan 0.000 0.547 48 G N 1.019 109.861 108.800 0.069 0.000 2.143 48 G HA2 -0.234 3.728 3.960 0.003 0.000 0.248 48 G HA3 -0.234 3.728 3.960 0.003 0.000 0.248 48 G C 0.615 175.550 174.900 0.059 0.000 0.991 48 G CA 0.301 45.431 45.100 0.050 0.000 0.689 48 G HN 0.709 nan 8.290 nan 0.000 0.522 49 G N -1.470 107.379 108.800 0.081 0.000 2.932 49 G HA2 0.980 4.942 3.960 0.003 0.000 0.283 49 G HA3 0.980 4.942 3.960 0.003 0.000 0.283 49 G C -0.100 174.832 174.900 0.054 0.000 1.336 49 G CA 0.574 45.712 45.100 0.064 0.000 1.056 49 G HN 1.347 nan 8.290 nan 0.000 0.522 50 T N -3.027 111.555 114.554 0.047 0.000 2.883 50 T HA 0.725 5.077 4.350 0.003 0.000 0.296 50 T C -0.403 174.335 174.700 0.063 0.000 1.117 50 T CA -0.339 61.787 62.100 0.044 0.000 1.006 50 T CB 1.347 70.228 68.868 0.022 0.000 1.191 50 T HN 1.534 nan 8.240 nan 0.000 0.508 51 V N -1.566 118.391 119.914 0.072 0.000 3.046 51 V HA 0.844 4.966 4.120 0.003 0.000 0.316 51 V C -1.502 174.658 176.094 0.109 0.000 1.104 51 V CA -0.866 61.500 62.300 0.109 0.000 1.006 51 V CB 2.007 33.917 31.823 0.145 0.000 1.058 51 V HN 1.025 nan 8.190 nan 0.000 0.440 52 D N 2.012 122.490 120.400 0.129 0.000 2.420 52 D HA 0.326 4.968 4.640 0.003 0.000 0.255 52 D C -1.416 174.914 176.300 0.049 0.000 1.185 52 D CA -0.293 53.764 54.000 0.095 0.000 0.904 52 D CB 1.009 41.908 40.800 0.166 0.000 1.102 52 D HN 0.549 nan 8.370 nan 0.000 0.534 53 F N 3.995 123.901 119.950 -0.074 0.000 2.411 53 F HA 0.464 4.993 4.527 0.003 0.000 0.355 53 F C 0.044 175.764 175.800 -0.134 0.000 1.117 53 F CA -0.229 57.722 58.000 -0.081 0.000 1.139 53 F CB 0.440 39.403 39.000 -0.062 0.000 1.120 53 F HN 0.156 nan 8.300 nan 0.000 0.493 54 R N 4.288 124.536 120.500 -0.419 0.000 2.771 54 R HA 0.423 4.765 4.340 0.003 0.000 0.274 54 R C -1.510 174.689 176.300 -0.169 0.000 0.987 54 R CA -1.191 54.705 56.100 -0.340 0.000 0.908 54 R CB 2.368 32.187 30.300 -0.802 0.000 1.213 54 R HN 0.491 nan 8.270 nan 0.000 0.468 55 Q N 1.455 121.321 119.800 0.110 0.000 2.359 55 Q HA 0.495 4.837 4.340 0.003 0.000 0.274 55 Q C -1.722 174.510 176.000 0.387 0.000 1.074 55 Q CA -0.268 55.667 55.803 0.220 0.000 0.810 55 Q CB 2.747 31.571 28.738 0.143 0.000 1.342 55 Q HN 0.632 nan 8.270 nan 0.000 0.427 56 S N 2.362 118.235 115.700 0.288 0.000 2.556 56 S HA 0.476 4.948 4.470 0.003 0.000 0.271 56 S C -0.380 174.306 174.600 0.144 0.000 1.135 56 S CA -0.478 57.832 58.200 0.185 0.000 0.858 56 S CB 0.989 64.138 63.200 -0.085 0.000 1.114 56 S HN 0.685 nan 8.310 nan 0.000 0.468 57 N N 1.457 120.252 118.700 0.157 0.000 2.353 57 N HA 0.090 4.832 4.740 0.003 0.000 0.185 57 N C -0.502 175.033 175.510 0.042 0.000 1.098 57 N CA 0.383 53.460 53.050 0.045 0.000 0.872 57 N CB 0.022 38.480 38.487 -0.049 0.000 0.970 57 N HN 0.597 nan 8.380 nan 0.000 0.467 58 H N 0.686 119.787 119.070 0.053 0.000 2.519 58 H HA 0.084 4.643 4.556 0.004 0.000 0.316 58 H C 0.856 176.102 175.328 -0.137 0.000 1.065 58 H CA -0.204 55.830 56.048 -0.024 0.000 1.264 58 H CB 2.162 31.840 29.762 -0.141 0.000 1.413 58 H HN 0.218 nan 8.280 nan 0.000 0.465 59 E N 3.375 123.425 120.200 -0.251 0.000 2.070 59 E HA -0.162 4.190 4.350 0.003 0.000 0.197 59 E C 2.008 178.404 176.600 -0.340 0.000 1.004 59 E CA 1.397 57.448 56.400 -0.581 0.000 0.805 59 E CB -0.143 29.024 29.700 -0.888 0.000 0.744 59 E HN 0.901 nan 8.360 nan 0.000 0.451 60 G N 0.635 109.286 108.800 -0.249 0.000 2.422 60 G HA2 -0.330 3.631 3.960 0.003 0.000 0.218 60 G HA3 -0.330 3.631 3.960 0.003 0.000 0.218 60 G C 1.437 176.147 174.900 -0.315 0.000 1.146 60 G CA 0.910 45.869 45.100 -0.235 0.000 0.769 60 G HN 0.436 nan 8.290 nan 0.000 0.547 61 E N -0.041 119.933 120.200 -0.378 0.000 2.072 61 E HA -0.032 4.319 4.350 0.003 0.000 0.191 61 E C 2.503 178.581 176.600 -0.869 0.000 0.985 61 E CA 0.432 56.412 56.400 -0.700 0.000 0.801 61 E CB -0.195 29.034 29.700 -0.784 0.000 0.750 61 E HN 0.448 nan 8.360 nan 0.000 0.452 62 L N 0.242 121.144 121.223 -0.535 0.000 2.042 62 L HA -0.195 4.147 4.340 0.003 0.000 0.210 62 L C 2.503 179.247 176.870 -0.210 0.000 1.076 62 L CA 0.758 55.434 54.840 -0.273 0.000 0.749 62 L CB -0.414 41.586 42.059 -0.099 0.000 0.893 62 L HN 0.108 nan 8.230 nan 0.000 0.432 63 V N -0.205 119.535 119.914 -0.290 0.000 2.295 63 V HA -0.304 3.817 4.120 0.003 0.000 0.246 63 V C 2.180 177.955 176.094 -0.532 0.000 1.049 63 V CA 1.994 64.072 62.300 -0.370 0.000 1.024 63 V CB -0.559 31.049 31.823 -0.357 0.000 0.648 63 V HN 0.440 nan 8.190 nan 0.000 0.447 64 D N -0.895 119.254 120.400 -0.419 0.000 2.116 64 D HA -0.204 4.438 4.640 0.003 0.000 0.193 64 D C 1.955 178.241 176.300 -0.023 0.000 0.998 64 D CA 1.383 55.224 54.000 -0.266 0.000 0.836 64 D CB -0.290 40.383 40.800 -0.212 0.000 0.951 64 D HN 0.524 nan 8.370 nan 0.000 0.449 65 W N 1.017 122.232 121.300 -0.141 0.000 2.381 65 W HA 0.052 4.711 4.660 -0.000 0.000 0.301 65 W C 2.429 178.881 176.519 -0.111 0.000 1.205 65 W CA -0.103 57.177 57.345 -0.108 0.000 1.285 65 W CB -1.142 28.254 29.460 -0.107 0.000 1.133 65 W HN 0.022 nan 8.180 nan 0.000 0.521 66 I N -0.756 119.870 120.570 0.093 0.000 2.286 66 I HA -0.338 3.834 4.170 0.003 0.000 0.248 66 I C 2.316 178.523 176.117 0.151 0.000 1.115 66 I CA 1.565 62.903 61.300 0.063 0.000 1.392 66 I CB -0.679 37.335 38.000 0.023 0.000 1.065 66 I HN 0.065 nan 8.210 nan 0.000 0.418 67 H N -0.206 118.895 119.070 0.051 0.000 2.353 67 H HA -0.222 4.335 4.556 0.001 0.000 0.300 67 H C 2.231 177.597 175.328 0.063 0.000 1.090 67 H CA 1.310 57.386 56.048 0.046 0.000 1.327 67 H CB 0.018 29.801 29.762 0.036 0.000 1.383 67 H HN 0.403 nan 8.280 nan 0.000 0.508 68 E N 1.211 121.537 120.200 0.210 0.000 2.085 68 E HA -0.207 4.144 4.350 0.003 0.000 0.194 68 E C 2.450 179.150 176.600 0.166 0.000 0.994 68 E CA 0.912 57.412 56.400 0.167 0.000 0.801 68 E CB -0.082 29.715 29.700 0.162 0.000 0.743 68 E HN 0.450 nan 8.360 nan 0.000 0.453 69 A N 1.509 124.363 122.820 0.057 0.000 1.940 69 A HA -0.218 4.103 4.320 0.003 0.000 0.219 69 A C 2.138 179.812 177.584 0.152 0.000 1.176 69 A CA 1.606 53.663 52.037 0.033 0.000 0.631 69 A CB -0.573 18.359 19.000 -0.113 0.000 0.814 69 A HN 0.258 nan 8.150 nan 0.000 0.446 70 R N -0.449 120.120 120.500 0.116 0.000 2.119 70 R HA -0.166 4.175 4.340 0.003 0.000 0.246 70 R C 1.774 178.127 176.300 0.088 0.000 1.146 70 R CA 1.812 57.968 56.100 0.093 0.000 0.962 70 R CB -0.577 29.766 30.300 0.072 0.000 0.863 70 R HN 0.586 nan 8.270 nan 0.000 0.442 71 L N -0.571 120.713 121.223 0.101 0.000 2.408 71 L HA 0.094 4.436 4.340 0.003 0.000 0.215 71 L C 1.366 178.281 176.870 0.073 0.000 1.081 71 L CA 0.482 55.367 54.840 0.075 0.000 0.840 71 L CB -0.088 42.011 42.059 0.068 0.000 1.002 71 L HN 0.130 nan 8.230 nan 0.000 0.468 72 N N -1.789 116.991 118.700 0.132 0.000 2.181 72 N HA 0.115 4.857 4.740 0.003 0.000 0.207 72 N C -0.181 175.222 175.510 -0.178 0.000 1.182 72 N CA 0.102 53.166 53.050 0.024 0.000 0.893 72 N CB 0.885 39.415 38.487 0.072 0.000 1.032 72 N HN 0.330 nan 8.380 nan 0.000 0.513 73 H N -0.977 118.101 119.070 0.013 0.000 2.797 73 H HA 0.252 4.809 4.556 0.002 0.000 0.362 73 H C 1.081 176.417 175.328 0.014 0.000 1.183 73 H CA -0.915 55.139 56.048 0.011 0.000 1.197 73 H CB 1.340 31.107 29.762 0.008 0.000 1.835 73 H HN 0.041 nan 8.280 nan 0.000 0.567 74 C N -0.940 118.433 119.300 0.122 0.000 2.634 74 C HA 0.708 5.170 4.460 0.003 0.000 0.268 74 C C 0.991 176.023 174.990 0.070 0.000 1.322 74 C CA 0.446 59.507 59.018 0.072 0.000 1.737 74 C CB -0.965 26.801 27.740 0.045 0.000 1.976 74 C HN 0.895 nan 8.230 nan 0.000 0.547 75 G N -0.186 108.668 108.800 0.090 0.000 2.466 75 G HA2 0.560 4.522 3.960 0.003 0.000 0.291 75 G HA3 0.560 4.522 3.960 0.003 0.000 0.291 75 G C -1.962 172.968 174.900 0.050 0.000 1.460 75 G CA -0.659 44.476 45.100 0.057 0.000 0.791 75 G HN 0.243 nan 8.290 nan 0.000 0.505 76 I N 0.462 121.047 120.570 0.025 0.000 2.499 76 I HA 0.400 4.571 4.170 0.003 0.000 0.288 76 I C -0.412 175.705 176.117 0.000 0.000 1.048 76 I CA -1.082 60.220 61.300 0.003 0.000 1.062 76 I CB 2.353 40.348 38.000 -0.008 0.000 1.238 76 I HN 0.215 nan 8.210 nan 0.000 0.426 77 V N 7.310 127.225 119.914 0.002 0.000 2.364 77 V HA 0.427 4.549 4.120 0.003 0.000 0.272 77 V C -0.137 175.934 176.094 -0.039 0.000 1.036 77 V CA -0.409 61.885 62.300 -0.010 0.000 0.880 77 V CB 1.581 33.427 31.823 0.039 0.000 0.991 77 V HN 0.516 nan 8.190 nan 0.000 0.460 78 I N 4.727 125.250 120.570 -0.079 0.000 2.498 78 I HA 0.534 4.706 4.170 0.003 0.000 0.290 78 I C -0.661 175.350 176.117 -0.175 0.000 1.032 78 I CA -0.510 60.738 61.300 -0.087 0.000 1.073 78 I CB 1.877 39.847 38.000 -0.049 0.000 1.251 78 I HN 0.583 nan 8.210 nan 0.000 0.426 79 N N 9.164 127.774 118.700 -0.150 0.000 2.621 79 N HA 0.434 5.175 4.740 0.003 0.000 0.237 79 N C -2.256 173.198 175.510 -0.093 0.000 0.997 79 N CA -2.501 50.426 53.050 -0.206 0.000 0.918 79 N CB 1.447 39.863 38.487 -0.119 0.000 1.122 79 N HN 0.322 nan 8.380 nan 0.000 0.510 80 P HA 0.101 nan 4.420 nan 0.000 0.236 80 P C 0.521 177.825 177.300 0.007 0.000 1.177 80 P CA 0.543 63.645 63.100 0.002 0.000 0.773 80 P CB 0.178 31.891 31.700 0.021 0.000 0.878 81 A N 0.814 123.639 122.820 0.008 0.000 5.584 81 A HA -0.297 4.025 4.320 0.003 0.000 0.303 81 A C 2.031 179.606 177.584 -0.015 0.000 1.923 81 A CA 1.869 53.933 52.037 0.045 0.000 0.717 81 A CB -2.176 16.823 19.000 -0.001 0.000 1.281 81 A HN 0.311 nan 8.150 nan 0.000 0.379 82 A N -2.944 119.836 122.820 -0.067 0.000 1.986 82 A HA -0.014 4.308 4.320 0.003 0.000 0.220 82 A C 1.754 179.323 177.584 -0.025 0.000 1.171 82 A CA 2.715 54.741 52.037 -0.018 0.000 0.640 82 A CB -0.798 18.131 19.000 -0.119 0.000 0.811 82 A HN 1.239 nan 8.150 nan 0.000 0.451 83 Y N 0.911 121.216 120.300 0.008 0.000 2.574 83 Y HA -0.074 4.478 4.550 0.004 0.000 0.294 83 Y C 2.731 178.615 175.900 -0.027 0.000 1.142 83 Y CA 0.342 58.443 58.100 0.001 0.000 1.314 83 Y CB -0.909 37.543 38.460 -0.013 0.000 0.991 83 Y HN 0.302 nan 8.280 nan 0.000 0.555 84 S N -0.702 114.969 115.700 -0.048 0.000 2.374 84 S HA -0.211 4.261 4.470 0.003 0.000 0.227 84 S C 1.478 175.999 174.600 -0.131 0.000 1.037 84 S CA 1.734 59.830 58.200 -0.174 0.000 1.024 84 S CB -0.391 62.587 63.200 -0.369 0.000 0.861 84 S HN 0.608 nan 8.310 nan 0.000 0.456 85 H N 0.524 119.739 119.070 0.241 0.000 2.544 85 H HA 0.156 4.713 4.556 0.003 0.000 0.269 85 H C 2.151 177.720 175.328 0.401 0.000 0.970 85 H CA 1.579 57.779 56.048 0.253 0.000 1.219 85 H CB -0.264 29.645 29.762 0.245 0.000 1.421 85 H HN 0.640 nan 8.280 nan 0.000 0.555 86 T N -3.532 111.295 114.554 0.455 0.000 2.958 86 T HA 0.110 4.462 4.350 0.003 0.000 0.256 86 T C 0.982 175.808 174.700 0.211 0.000 0.983 86 T CA -0.197 62.136 62.100 0.389 0.000 0.924 86 T CB 0.032 69.066 68.868 0.278 0.000 1.136 86 T HN 0.031 nan 8.240 nan 0.000 0.506 87 S N 1.600 117.398 115.700 0.163 0.000 2.592 87 S HA 0.429 4.901 4.470 0.003 0.000 0.305 87 S C 1.162 175.630 174.600 -0.220 0.000 1.118 87 S CA -0.586 57.575 58.200 -0.064 0.000 1.075 87 S CB 0.202 63.359 63.200 -0.073 0.000 1.107 87 S HN 0.258 nan 8.310 nan 0.000 0.503 88 V N 5.236 124.879 119.914 -0.451 0.000 2.515 88 V HA -0.120 4.002 4.120 0.003 0.000 0.250 88 V C 2.663 178.632 176.094 -0.208 0.000 1.058 88 V CA 2.023 64.051 62.300 -0.454 0.000 1.064 88 V CB -1.083 30.469 31.823 -0.452 0.000 0.675 88 V HN 0.887 nan 8.190 nan 0.000 0.461 89 A N 0.084 122.797 122.820 -0.177 0.000 1.908 89 A HA -0.192 4.130 4.320 0.003 0.000 0.218 89 A C 2.184 179.708 177.584 -0.101 0.000 1.181 89 A CA 1.914 53.875 52.037 -0.128 0.000 0.627 89 A CB -0.492 18.420 19.000 -0.147 0.000 0.818 89 A HN 0.504 nan 8.150 nan 0.000 0.445 90 I N -0.817 119.688 120.570 -0.109 0.000 2.252 90 I HA -0.205 3.967 4.170 0.003 0.000 0.245 90 I C 2.418 178.523 176.117 -0.020 0.000 1.102 90 I CA 1.096 62.356 61.300 -0.066 0.000 1.385 90 I CB -0.237 37.730 38.000 -0.053 0.000 1.064 90 I HN 0.444 nan 8.210 nan 0.000 0.414 91 L N 0.999 122.215 121.223 -0.011 0.000 1.989 91 L HA -0.273 4.068 4.340 0.003 0.000 0.211 91 L C 1.897 178.778 176.870 0.019 0.000 1.071 91 L CA 2.115 56.970 54.840 0.025 0.000 0.749 91 L CB -0.904 41.184 42.059 0.049 0.000 0.890 91 L HN 0.176 nan 8.230 nan 0.000 0.431 92 D N -0.018 120.380 120.400 -0.002 0.000 2.178 92 D HA -0.136 4.506 4.640 0.003 0.000 0.201 92 D C 2.203 178.530 176.300 0.045 0.000 0.980 92 D CA 1.478 55.485 54.000 0.013 0.000 0.842 92 D CB -0.250 40.547 40.800 -0.005 0.000 0.948 92 D HN 0.557 nan 8.370 nan 0.000 0.472 93 A N 0.603 123.457 122.820 0.056 0.000 1.873 93 A HA -0.106 4.216 4.320 0.003 0.000 0.215 93 A C 2.332 179.976 177.584 0.101 0.000 1.186 93 A CA 0.871 52.983 52.037 0.125 0.000 0.616 93 A CB -0.780 18.251 19.000 0.051 0.000 0.823 93 A HN 0.221 nan 8.150 nan 0.000 0.442 94 L N -0.201 121.056 121.223 0.057 0.000 2.191 94 L HA -0.164 4.178 4.340 0.003 0.000 0.212 94 L C 1.917 178.814 176.870 0.045 0.000 1.103 94 L CA 0.918 55.787 54.840 0.049 0.000 0.769 94 L CB -0.611 41.469 42.059 0.036 0.000 0.908 94 L HN 0.329 nan 8.230 nan 0.000 0.438 95 N N -0.447 118.278 118.700 0.042 0.000 2.396 95 N HA -0.115 4.627 4.740 0.003 0.000 0.180 95 N C 1.954 177.480 175.510 0.027 0.000 1.028 95 N CA 1.607 54.677 53.050 0.034 0.000 0.893 95 N CB -0.293 38.213 38.487 0.031 0.000 0.967 95 N HN 0.422 nan 8.380 nan 0.000 0.440 96 T N -3.393 111.180 114.554 0.031 0.000 3.007 96 T HA -0.018 4.333 4.350 0.003 0.000 0.270 96 T C 1.092 175.796 174.700 0.008 0.000 1.107 96 T CA 0.177 62.282 62.100 0.008 0.000 1.118 96 T CB -0.451 68.406 68.868 -0.019 0.000 0.889 96 T HN 0.143 nan 8.240 nan 0.000 0.506 97 C N 2.134 121.448 119.300 0.023 0.000 2.437 97 C HA 0.419 4.881 4.460 0.003 0.000 0.307 97 C C 1.228 176.232 174.990 0.023 0.000 1.093 97 C CA -1.037 57.994 59.018 0.021 0.000 1.463 97 C CB -0.129 27.630 27.740 0.030 0.000 1.926 97 C HN 0.367 nan 8.230 nan 0.000 0.420 98 D N 2.629 123.039 120.400 0.017 0.000 2.149 98 D HA -0.072 4.569 4.640 0.003 0.000 0.198 98 D C 1.949 178.260 176.300 0.018 0.000 0.990 98 D CA 1.856 55.866 54.000 0.017 0.000 0.839 98 D CB 0.194 41.002 40.800 0.013 0.000 0.948 98 D HN 0.850 nan 8.370 nan 0.000 0.460 99 G N -0.095 108.716 108.800 0.018 0.000 2.986 99 G HA2 0.066 4.028 3.960 0.003 0.000 0.213 99 G HA3 0.066 4.028 3.960 0.003 0.000 0.213 99 G C 0.540 175.452 174.900 0.021 0.000 1.156 99 G CA -0.329 44.782 45.100 0.017 0.000 0.763 99 G HN 0.124 nan 8.290 nan 0.000 0.547 100 L N 2.396 123.634 121.223 0.025 0.000 2.418 100 L HA 0.388 4.730 4.340 0.003 0.000 0.274 100 L C -2.145 174.741 176.870 0.026 0.000 1.135 100 L CA -1.997 52.861 54.840 0.030 0.000 0.870 100 L CB 0.721 42.803 42.059 0.038 0.000 1.154 100 L HN -0.167 nan 8.230 nan 0.000 0.462 101 P HA 0.155 nan 4.420 nan 0.000 0.271 101 P C -1.247 176.063 177.300 0.018 0.000 1.220 101 P CA -0.022 63.089 63.100 0.018 0.000 0.768 101 P CB 0.941 32.649 31.700 0.014 0.000 0.848 102 V N 4.735 124.657 119.914 0.014 0.000 2.638 102 V HA 0.398 4.520 4.120 0.003 0.000 0.306 102 V C -0.192 175.904 176.094 0.002 0.000 1.052 102 V CA -0.645 61.661 62.300 0.009 0.000 0.885 102 V CB 2.539 34.369 31.823 0.012 0.000 0.999 102 V HN 0.201 nan 8.190 nan 0.000 0.424 103 V N 3.739 123.648 119.914 -0.008 0.000 2.577 103 V HA 0.438 4.560 4.120 0.003 0.000 0.303 103 V C -0.199 175.865 176.094 -0.050 0.000 1.042 103 V CA -0.658 61.632 62.300 -0.016 0.000 0.872 103 V CB 1.894 33.714 31.823 -0.005 0.000 0.998 103 V HN 0.963 nan 8.190 nan 0.000 0.423 104 E N 3.627 123.794 120.200 -0.055 0.000 2.227 104 E HA 0.623 4.975 4.350 0.003 0.000 0.282 104 E C -1.511 174.982 176.600 -0.179 0.000 1.015 104 E CA -0.354 55.975 56.400 -0.118 0.000 0.823 104 E CB 1.735 31.399 29.700 -0.060 0.000 1.081 104 E HN 0.480 nan 8.360 nan 0.000 0.396 105 V N 5.253 124.959 119.914 -0.348 0.000 2.588 105 V HA 0.304 4.426 4.120 0.003 0.000 0.304 105 V C -0.771 174.989 176.094 -0.557 0.000 1.042 105 V CA -0.815 61.249 62.300 -0.393 0.000 0.877 105 V CB 1.813 33.303 31.823 -0.556 0.000 0.996 105 V HN 0.715 nan 8.190 nan 0.000 0.425 106 H N 4.521 123.528 119.070 -0.105 0.000 2.529 106 H HA 0.492 5.050 4.556 0.003 0.000 0.348 106 H C 0.641 175.949 175.328 -0.033 0.000 1.079 106 H CA -0.462 55.559 56.048 -0.045 0.000 1.198 106 H CB 2.652 32.399 29.762 -0.025 0.000 1.521 106 H HN 0.504 nan 8.280 nan 0.000 0.514 107 I N 1.331 121.974 120.570 0.123 0.000 2.233 107 I HA -0.178 3.994 4.170 0.003 0.000 0.243 107 I C 1.408 177.496 176.117 -0.048 0.000 1.093 107 I CA 0.874 62.225 61.300 0.086 0.000 1.380 107 I CB 0.090 38.231 38.000 0.235 0.000 1.067 107 I HN 0.423 nan 8.210 nan 0.000 0.413 108 S N 1.129 116.736 115.700 -0.155 0.000 2.617 108 S HA 0.094 4.566 4.470 0.003 0.000 0.269 108 S C 0.162 174.700 174.600 -0.104 0.000 1.292 108 S CA -0.689 57.364 58.200 -0.246 0.000 1.010 108 S CB 0.951 63.895 63.200 -0.427 0.000 0.944 108 S HN 0.250 nan 8.310 nan 0.000 0.536 109 N N 1.657 120.292 118.700 -0.107 0.000 2.555 109 N HA 0.123 4.865 4.740 0.003 0.000 0.244 109 N C 1.118 176.535 175.510 -0.155 0.000 1.114 109 N CA -0.808 52.199 53.050 -0.071 0.000 0.963 109 N CB -0.412 38.061 38.487 -0.022 0.000 1.276 109 N HN 0.770 nan 8.380 nan 0.000 0.510 110 I N 0.249 120.648 120.570 -0.285 0.000 2.530 110 I HA -0.193 3.979 4.170 0.003 0.000 0.257 110 I C 0.929 176.800 176.117 -0.409 0.000 1.179 110 I CA 1.133 62.208 61.300 -0.375 0.000 1.440 110 I CB -0.332 37.368 38.000 -0.499 0.000 1.087 110 I HN 0.371 nan 8.210 nan 0.000 0.440 111 H N 1.407 120.366 119.070 -0.184 0.000 2.559 111 H HA 0.058 4.616 4.556 0.003 0.000 0.273 111 H C 1.269 176.394 175.328 -0.338 0.000 1.000 111 H CA 0.826 56.638 56.048 -0.394 0.000 1.195 111 H CB -0.030 29.544 29.762 -0.313 0.000 1.368 111 H HN 0.661 nan 8.280 nan 0.000 0.592 112 Q N 0.263 120.007 119.800 -0.093 0.000 2.282 112 Q HA 0.149 4.490 4.340 0.003 0.000 0.206 112 Q C 0.712 176.702 176.000 -0.015 0.000 0.878 112 Q CA -0.070 55.705 55.803 -0.047 0.000 0.944 112 Q CB 1.031 29.743 28.738 -0.044 0.000 1.100 112 Q HN 0.348 nan 8.270 nan 0.000 0.509 113 R N 0.394 120.892 120.500 -0.004 0.000 2.936 113 R HA 0.287 4.628 4.340 0.003 0.000 0.218 113 R C -0.269 175.975 176.300 -0.094 0.000 1.528 113 R CA -0.841 55.218 56.100 -0.069 0.000 1.005 113 R CB 0.403 30.612 30.300 -0.152 0.000 2.099 113 R HN -0.016 nan 8.270 nan 0.000 0.527 114 E N 1.561 121.551 120.200 -0.349 0.000 2.418 114 E HA -0.021 4.331 4.350 0.003 0.000 0.261 114 E C -1.859 174.274 176.600 -0.778 0.000 1.070 114 E CA -0.850 55.244 56.400 -0.510 0.000 0.931 114 E CB 0.126 29.342 29.700 -0.807 0.000 0.954 114 E HN 0.254 nan 8.360 nan 0.000 0.439 115 P HA -0.171 nan 4.420 nan 0.000 0.218 115 P C 0.805 177.700 177.300 -0.674 0.000 1.148 115 P CA 1.053 63.585 63.100 -0.947 0.000 0.822 115 P CB -0.050 31.421 31.700 -0.381 0.000 0.784 116 F N -0.586 119.145 119.950 -0.366 0.000 2.451 116 F HA 0.043 4.572 4.527 0.003 0.000 0.299 116 F C 1.647 177.216 175.800 -0.386 0.000 1.101 116 F CA 0.631 58.470 58.000 -0.268 0.000 1.436 116 F CB -1.232 37.666 39.000 -0.169 0.000 1.074 116 F HN -0.236 nan 8.300 nan 0.000 0.553 117 R N -0.311 119.679 120.500 -0.851 0.000 2.310 117 R HA 0.080 4.422 4.340 0.003 0.000 0.202 117 R C 1.440 177.514 176.300 -0.376 0.000 0.933 117 R CA 0.544 56.075 56.100 -0.948 0.000 1.054 117 R CB -0.632 29.199 30.300 -0.780 0.000 0.985 117 R HN 0.552 nan 8.270 nan 0.000 0.489 118 H N -1.147 117.757 119.070 -0.277 0.000 2.462 118 H HA -0.025 4.532 4.556 0.003 0.000 0.292 118 H C 0.668 176.003 175.328 0.011 0.000 1.049 118 H CA 0.254 56.225 56.048 -0.129 0.000 1.334 118 H CB 0.211 29.970 29.762 -0.006 0.000 1.404 118 H HN 0.145 nan 8.280 nan 0.000 0.544 119 H N 0.750 119.870 119.070 0.084 0.000 2.473 119 H HA 0.278 4.835 4.556 0.003 0.000 0.327 119 H C -0.848 174.557 175.328 0.129 0.000 1.105 119 H CA -0.247 55.836 56.048 0.058 0.000 1.280 119 H CB 1.667 31.401 29.762 -0.046 0.000 1.450 119 H HN 0.062 nan 8.280 nan 0.000 0.492 120 S N 4.307 119.592 115.700 -0.691 0.000 2.594 120 S HA 0.184 4.656 4.470 0.003 0.000 0.296 120 S C -0.035 174.185 174.600 -0.635 0.000 1.124 120 S CA -0.660 57.267 58.200 -0.456 0.000 1.011 120 S CB 0.548 63.671 63.200 -0.128 0.000 1.016 120 S HN 0.597 nan 8.310 nan 0.000 0.485 121 Y N 3.263 123.400 120.300 -0.272 0.000 2.293 121 Y HA -0.055 4.497 4.550 0.004 0.000 0.291 121 Y C 2.370 178.249 175.900 -0.034 0.000 1.137 121 Y CA 1.137 59.199 58.100 -0.062 0.000 1.202 121 Y CB -0.307 38.198 38.460 0.075 0.000 0.990 121 Y HN 0.585 nan 8.280 nan 0.000 0.537 122 V N -1.157 118.820 119.914 0.106 0.000 2.490 122 V HA -0.270 3.852 4.120 0.003 0.000 0.250 122 V C 2.128 178.252 176.094 0.049 0.000 1.061 122 V CA 2.046 64.389 62.300 0.072 0.000 1.064 122 V CB -0.738 31.114 31.823 0.048 0.000 0.670 122 V HN 0.345 nan 8.190 nan 0.000 0.461 123 S N 0.423 116.138 115.700 0.025 0.000 2.442 123 S HA -0.245 4.227 4.470 0.003 0.000 0.236 123 S C 1.886 176.508 174.600 0.037 0.000 1.007 123 S CA 1.576 59.792 58.200 0.028 0.000 0.965 123 S CB -0.318 62.892 63.200 0.015 0.000 0.773 123 S HN 0.895 nan 8.310 nan 0.000 0.504 124 Q N 0.446 120.277 119.800 0.052 0.000 2.432 124 Q HA 0.121 4.462 4.340 0.003 0.000 0.205 124 Q C 1.879 177.914 176.000 0.059 0.000 0.945 124 Q CA 0.689 56.531 55.803 0.066 0.000 0.924 124 Q CB -0.059 28.738 28.738 0.097 0.000 1.016 124 Q HN 0.258 nan 8.270 nan 0.000 0.503 125 R N 1.443 121.976 120.500 0.055 0.000 2.191 125 R HA 0.302 4.644 4.340 0.003 0.000 0.196 125 R C 0.241 176.561 176.300 0.033 0.000 0.991 125 R CA 0.841 56.967 56.100 0.044 0.000 1.075 125 R CB -0.405 29.923 30.300 0.046 0.000 1.040 125 R HN 0.200 nan 8.270 nan 0.000 0.526 126 A N 1.662 124.501 122.820 0.030 0.000 2.565 126 A HA 0.013 4.335 4.320 0.003 0.000 0.237 126 A C -0.485 177.111 177.584 0.019 0.000 1.053 126 A CA 0.585 52.635 52.037 0.021 0.000 0.755 126 A CB -0.024 18.986 19.000 0.017 0.000 0.980 126 A HN 0.465 nan 8.150 nan 0.000 0.506 127 D N 1.590 121.999 120.400 0.014 0.000 3.060 127 D HA 0.410 5.052 4.640 0.003 0.000 0.245 127 D C 0.565 176.871 176.300 0.009 0.000 1.274 127 D CA 1.462 55.469 54.000 0.012 0.000 0.864 127 D CB -0.246 40.560 40.800 0.010 0.000 1.073 127 D HN 1.031 nan 8.370 nan 0.000 0.473 128 G N -0.704 108.103 108.800 0.012 0.000 2.521 128 G HA2 0.043 4.005 3.960 0.003 0.000 0.589 128 G HA3 0.043 4.005 3.960 0.003 0.000 0.589 128 G C -1.303 173.609 174.900 0.019 0.000 1.501 128 G CA -0.964 44.144 45.100 0.013 0.000 0.887 128 G HN 0.064 nan 8.290 nan 0.000 0.654 129 V N 1.432 121.366 119.914 0.033 0.000 2.525 129 V HA 0.680 4.802 4.120 0.003 0.000 0.299 129 V C 0.052 176.190 176.094 0.074 0.000 1.034 129 V CA -0.840 61.494 62.300 0.057 0.000 0.863 129 V CB 1.835 33.711 31.823 0.088 0.000 0.999 129 V HN 0.934 nan 8.190 nan 0.000 0.423 130 V N 4.117 124.075 119.914 0.074 0.000 2.357 130 V HA 0.865 4.987 4.120 0.003 0.000 0.284 130 V C 0.274 176.441 176.094 0.122 0.000 1.018 130 V CA -0.304 62.059 62.300 0.104 0.000 0.841 130 V CB 1.535 33.436 31.823 0.130 0.000 0.991 130 V HN 1.008 nan 8.190 nan 0.000 0.437 131 A N 3.256 126.164 122.820 0.146 0.000 2.386 131 A HA 0.795 5.117 4.320 0.003 0.000 0.311 131 A C 0.911 178.557 177.584 0.102 0.000 1.068 131 A CA -0.033 52.095 52.037 0.151 0.000 0.743 131 A CB 1.496 20.592 19.000 0.161 0.000 1.258 131 A HN 1.980 nan 8.150 nan 0.000 0.429 132 G N -0.248 108.590 108.800 0.063 0.000 2.168 132 G HA2 -0.269 3.693 3.960 0.003 0.000 0.257 132 G HA3 -0.269 3.693 3.960 0.003 0.000 0.257 132 G C 0.646 175.571 174.900 0.041 0.000 0.997 132 G CA 0.578 45.693 45.100 0.025 0.000 0.708 132 G HN 1.185 nan 8.290 nan 0.000 0.520 133 C N 1.062 120.400 119.300 0.063 0.000 2.614 133 C HA 0.600 5.061 4.460 0.003 0.000 0.299 133 C C 2.055 177.045 174.990 0.001 0.000 1.293 133 C CA 0.256 59.316 59.018 0.069 0.000 1.713 133 C CB -1.495 26.342 27.740 0.162 0.000 1.890 133 C HN 1.829 nan 8.230 nan 0.000 0.602 134 G N 1.374 110.179 108.800 0.008 0.000 2.633 134 G HA2 -0.274 3.688 3.960 0.003 0.000 0.263 134 G HA3 -0.274 3.688 3.960 0.003 0.000 0.263 134 G C 0.861 175.798 174.900 0.061 0.000 1.310 134 G CA 0.561 45.674 45.100 0.022 0.000 0.914 134 G HN 1.037 nan 8.290 nan 0.000 0.569 135 V N -1.908 118.065 119.914 0.098 0.000 2.867 135 V HA -0.095 4.027 4.120 0.003 0.000 0.260 135 V C 2.445 178.590 176.094 0.085 0.000 1.099 135 V CA 2.982 65.386 62.300 0.174 0.000 1.122 135 V CB -0.605 31.272 31.823 0.090 0.000 0.708 135 V HN 0.872 nan 8.190 nan 0.000 0.490 136 Q N 1.315 121.064 119.800 -0.086 0.000 2.226 136 Q HA -0.084 4.258 4.340 0.003 0.000 0.204 136 Q C 2.152 177.801 176.000 -0.585 0.000 0.975 136 Q CA 1.764 57.372 55.803 -0.325 0.000 0.866 136 Q CB -0.588 27.914 28.738 -0.393 0.000 0.915 136 Q HN 0.730 nan 8.270 nan 0.000 0.440 137 G N -0.625 107.976 108.800 -0.332 0.000 2.470 137 G HA2 -0.246 3.716 3.960 0.003 0.000 0.220 137 G HA3 -0.246 3.716 3.960 0.003 0.000 0.220 137 G C 0.700 175.530 174.900 -0.116 0.000 1.121 137 G CA 0.546 45.508 45.100 -0.230 0.000 0.766 137 G HN 0.400 nan 8.290 nan 0.000 0.553 138 Y N 0.251 120.501 120.300 -0.083 0.000 2.293 138 Y HA -0.044 4.508 4.550 0.002 0.000 0.291 138 Y C 2.907 178.805 175.900 -0.002 0.000 1.137 138 Y CA 0.659 58.757 58.100 -0.005 0.000 1.202 138 Y CB -0.197 38.289 38.460 0.044 0.000 0.990 138 Y HN 0.066 nan 8.280 nan 0.000 0.537 139 V N -0.790 119.165 119.914 0.069 0.000 2.358 139 V HA -0.280 3.842 4.120 0.003 0.000 0.246 139 V C 1.989 178.184 176.094 0.169 0.000 1.047 139 V CA 1.534 63.872 62.300 0.064 0.000 1.035 139 V CB -0.743 31.071 31.823 -0.015 0.000 0.658 139 V HN 0.247 nan 8.190 nan 0.000 0.452 140 F N 1.590 121.582 119.950 0.069 0.000 2.134 140 F HA -0.038 4.491 4.527 0.003 0.000 0.299 140 F C 2.453 178.262 175.800 0.016 0.000 1.097 140 F CA 1.054 59.076 58.000 0.035 0.000 1.264 140 F CB -1.777 37.237 39.000 0.023 0.000 1.001 140 F HN 0.205 nan 8.300 nan 0.000 0.479 141 G N 0.118 109.026 108.800 0.179 0.000 2.446 141 G HA2 -0.188 3.774 3.960 0.003 0.000 0.217 141 G HA3 -0.188 3.774 3.960 0.003 0.000 0.217 141 G C 1.944 176.890 174.900 0.077 0.000 1.168 141 G CA 1.252 46.404 45.100 0.087 0.000 0.771 141 G HN 0.260 nan 8.290 nan 0.000 0.551 142 V N 0.817 120.793 119.914 0.103 0.000 2.255 142 V HA -0.217 3.905 4.120 0.003 0.000 0.247 142 V C 2.704 178.803 176.094 0.007 0.000 1.051 142 V CA 2.386 64.731 62.300 0.074 0.000 1.018 142 V CB -0.622 31.268 31.823 0.112 0.000 0.641 142 V HN 0.486 nan 8.190 nan 0.000 0.445 143 E N -0.299 119.922 120.200 0.036 0.000 2.118 143 E HA -0.305 4.047 4.350 0.003 0.000 0.195 143 E C 2.368 178.922 176.600 -0.077 0.000 0.992 143 E CA 1.584 57.954 56.400 -0.050 0.000 0.804 143 E CB -0.192 29.564 29.700 0.093 0.000 0.741 143 E HN 0.386 nan 8.360 nan 0.000 0.458 144 R N 0.999 121.493 120.500 -0.009 0.000 2.075 144 R HA -0.101 4.241 4.340 0.003 0.000 0.232 144 R C 2.089 178.372 176.300 -0.029 0.000 1.126 144 R CA 1.106 57.196 56.100 -0.017 0.000 0.963 144 R CB -0.329 29.975 30.300 0.007 0.000 0.858 144 R HN 0.097 nan 8.270 nan 0.000 0.435 145 I N 0.991 121.548 120.570 -0.022 0.000 2.163 145 I HA -0.227 3.945 4.170 0.003 0.000 0.243 145 I C 2.269 178.356 176.117 -0.050 0.000 1.085 145 I CA 1.695 62.983 61.300 -0.020 0.000 1.347 145 I CB -1.505 36.496 38.000 0.001 0.000 1.044 145 I HN 0.334 nan 8.210 nan 0.000 0.408 146 A N 0.926 123.676 122.820 -0.117 0.000 1.908 146 A HA -0.140 4.182 4.320 0.003 0.000 0.218 146 A C 2.560 180.070 177.584 -0.122 0.000 1.181 146 A CA 2.126 54.053 52.037 -0.183 0.000 0.627 146 A CB -0.749 17.925 19.000 -0.543 0.000 0.818 146 A HN 0.442 nan 8.150 nan 0.000 0.445 147 A N -0.685 122.070 122.820 -0.108 0.000 1.969 147 A HA 0.080 4.402 4.320 0.003 0.000 0.218 147 A C 2.149 179.717 177.584 -0.027 0.000 1.169 147 A CA 1.338 53.343 52.037 -0.052 0.000 0.635 147 A CB -0.443 18.532 19.000 -0.041 0.000 0.810 147 A HN 0.465 nan 8.150 nan 0.000 0.445 148 L N -1.083 120.125 121.223 -0.024 0.000 2.095 148 L HA -0.076 4.265 4.340 0.003 0.000 0.204 148 L C 3.084 179.952 176.870 -0.004 0.000 1.080 148 L CA 0.848 55.683 54.840 -0.010 0.000 0.759 148 L CB -0.489 41.567 42.059 -0.005 0.000 0.914 148 L HN 0.411 nan 8.230 nan 0.000 0.439 149 A N 0.411 123.228 122.820 -0.005 0.000 1.877 149 A HA -0.142 4.180 4.320 0.003 0.000 0.216 149 A C 2.367 179.954 177.584 0.006 0.000 1.186 149 A CA 1.807 53.846 52.037 0.004 0.000 0.620 149 A CB -1.320 17.683 19.000 0.006 0.000 0.822 149 A HN 0.429 nan 8.150 nan 0.000 0.443 150 G N -0.444 108.358 108.800 0.003 0.000 2.432 150 G HA2 0.230 4.191 3.960 0.003 0.000 0.219 150 G HA3 0.230 4.191 3.960 0.003 0.000 0.219 150 G C 0.875 175.781 174.900 0.009 0.000 1.135 150 G CA 0.958 46.065 45.100 0.010 0.000 0.767 150 G HN 0.884 nan 8.290 nan 0.000 0.550 151 A N -0.466 122.357 122.820 0.005 0.000 2.346 151 A HA 0.584 4.906 4.320 0.003 0.000 0.252 151 A C 1.036 178.624 177.584 0.006 0.000 1.089 151 A CA 0.386 52.426 52.037 0.005 0.000 0.797 151 A CB 0.669 19.671 19.000 0.002 0.000 1.047 151 A HN 0.717 nan 8.150 nan 0.000 0.494 152 G N 0.311 109.115 108.800 0.006 0.000 4.637 152 G HA2 0.403 4.365 3.960 0.003 0.000 0.294 152 G HA3 0.403 4.365 3.960 0.003 0.000 0.294 152 G C 0.460 175.363 174.900 0.005 0.000 1.215 152 G CA 0.514 45.618 45.100 0.006 0.000 0.943 152 G HN 0.817 nan 8.290 nan 0.000 0.572 153 S N 0.000 115.703 115.700 0.005 0.000 2.498 153 S HA 0.000 4.472 4.470 0.003 0.000 0.327 153 S CA 0.000 58.202 58.200 0.004 0.000 1.107 153 S CB 0.000 63.202 63.200 0.004 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517