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 3dkx_1_B DATA FIRST_RESID 3 DATA SEQUENCE KEKARYFTFL LYPESIPSDW ELKLETLGVP MAISPLHDKD KSSIKGQKYK DATA SEQUENCE KAHYHVLYIA KNPVTADSVR KKIKLLLGEK SLAMVQVVLN VENMYLYLTH DATA SEQUENCE ESKDAIAKKK HVYDKADIKL INNFDIDRYV TLDVEEKTEL FNVVVSLIRA DATA SEQUENCE YTLQNIFDLY DFIDENGETY GLTINLVNEV IAGKTGFMKL LFDGAYQRSK DATA SEQUENCE RG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.625 176.600 0.041 0.000 0.988 3 K CA 0.000 56.307 56.287 0.033 0.000 0.838 3 K CB 0.000 32.513 32.500 0.022 0.000 1.064 4 E N 2.452 122.680 120.200 0.046 0.000 2.436 4 E HA -0.012 4.337 4.350 -0.001 0.000 0.262 4 E C -0.841 175.802 176.600 0.072 0.000 1.063 4 E CA 0.647 57.075 56.400 0.045 0.000 0.944 4 E CB 0.597 30.318 29.700 0.036 0.000 0.950 4 E HN -0.007 nan 8.360 nan 0.000 0.444 5 K N 1.587 122.021 120.400 0.057 0.000 2.376 5 K HA 0.625 4.944 4.320 -0.001 0.000 0.257 5 K C -1.026 175.600 176.600 0.043 0.000 0.939 5 K CA -0.699 55.640 56.287 0.086 0.000 0.809 5 K CB 2.062 34.599 32.500 0.062 0.000 1.121 5 K HN 0.501 nan 8.250 nan 0.000 0.425 6 A N 2.183 125.049 122.820 0.076 0.000 2.564 6 A HA 0.531 4.850 4.320 -0.001 0.000 0.288 6 A C 0.034 177.586 177.584 -0.053 0.000 1.164 6 A CA -0.704 51.260 52.037 -0.123 0.000 0.712 6 A CB 1.404 20.179 19.000 -0.375 0.000 1.303 6 A HN 0.781 nan 8.150 nan 0.000 0.418 7 R N -1.226 119.093 120.500 -0.300 0.000 2.195 7 R HA 0.130 4.470 4.340 -0.001 0.000 0.197 7 R C -0.721 175.451 176.300 -0.213 0.000 0.990 7 R CA 0.672 56.620 56.100 -0.255 0.000 1.048 7 R CB 0.031 30.000 30.300 -0.552 0.000 0.997 7 R HN 0.645 nan 8.270 nan 0.000 0.502 8 Y N 0.508 120.697 120.300 -0.186 0.000 2.383 8 Y HA 0.336 4.886 4.550 -0.001 0.000 0.344 8 Y C -0.242 175.439 175.900 -0.365 0.000 0.986 8 Y CA -1.010 57.003 58.100 -0.144 0.000 1.175 8 Y CB 0.267 38.645 38.460 -0.135 0.000 1.152 8 Y HN -0.191 nan 8.280 nan 0.000 0.511 9 F N 0.271 120.424 119.950 0.337 0.000 2.611 9 F HA 0.738 5.264 4.527 -0.001 0.000 0.324 9 F C 0.210 176.162 175.800 0.253 0.000 1.061 9 F CA -1.007 57.158 58.000 0.276 0.000 0.954 9 F CB 2.393 41.552 39.000 0.266 0.000 1.301 9 F HN 0.230 nan 8.300 nan 0.000 0.482 10 T N 1.550 116.345 114.554 0.403 0.000 2.894 10 T HA 0.774 5.124 4.350 -0.001 0.000 0.309 10 T C -1.710 173.149 174.700 0.265 0.000 1.208 10 T CA -0.496 61.714 62.100 0.183 0.000 1.016 10 T CB 0.938 69.861 68.868 0.090 0.000 1.192 10 T HN 0.558 nan 8.240 nan 0.000 0.491 11 F N 1.831 121.832 119.950 0.084 0.000 2.773 11 F HA 0.750 5.277 4.527 -0.001 0.000 0.314 11 F C -2.217 173.554 175.800 -0.047 0.000 1.160 11 F CA -1.553 56.457 58.000 0.017 0.000 0.920 11 F CB 0.660 39.648 39.000 -0.020 0.000 1.323 11 F HN 0.315 nan 8.300 nan 0.000 0.457 12 L N 2.758 124.031 121.223 0.084 0.000 2.334 12 L HA 0.654 4.994 4.340 -0.001 0.000 0.275 12 L C -0.461 176.361 176.870 -0.080 0.000 1.036 12 L CA -0.802 53.917 54.840 -0.201 0.000 0.807 12 L CB 1.230 43.021 42.059 -0.446 0.000 1.231 12 L HN 0.666 nan 8.230 nan 0.000 0.438 13 L N 2.701 123.794 121.223 -0.217 0.000 2.362 13 L HA 0.475 4.814 4.340 -0.001 0.000 0.275 13 L C -1.202 175.509 176.870 -0.265 0.000 0.998 13 L CA -0.708 54.041 54.840 -0.151 0.000 0.820 13 L CB 1.897 43.868 42.059 -0.147 0.000 1.270 13 L HN 0.354 nan 8.230 nan 0.000 0.415 14 Y N 2.344 122.615 120.300 -0.048 0.000 2.331 14 Y HA 0.319 4.868 4.550 -0.001 0.000 0.338 14 Y C -1.630 174.222 175.900 -0.079 0.000 0.992 14 Y CA -2.121 55.949 58.100 -0.050 0.000 1.121 14 Y CB 0.967 39.408 38.460 -0.031 0.000 1.184 14 Y HN 0.420 nan 8.280 nan 0.000 0.469 15 P HA -0.258 nan 4.420 nan 0.000 0.217 15 P C 0.853 178.177 177.300 0.040 0.000 1.148 15 P CA 1.958 65.068 63.100 0.015 0.000 0.834 15 P CB 0.195 31.923 31.700 0.047 0.000 0.783 16 E N -0.502 119.738 120.200 0.066 0.000 2.472 16 E HA -0.058 4.291 4.350 -0.001 0.000 0.200 16 E C 0.463 177.079 176.600 0.027 0.000 1.046 16 E CA 1.043 57.466 56.400 0.038 0.000 0.871 16 E CB -0.495 29.214 29.700 0.014 0.000 0.806 16 E HN 0.237 nan 8.360 nan 0.000 0.533 17 S N 0.553 116.276 115.700 0.039 0.000 2.941 17 S HA 0.330 4.800 4.470 -0.001 0.000 0.248 17 S C -0.065 174.555 174.600 0.033 0.000 0.962 17 S CA -0.871 57.347 58.200 0.030 0.000 1.092 17 S CB -0.697 62.516 63.200 0.021 0.000 1.113 17 S HN 0.415 nan 8.310 nan 0.000 0.512 18 I N -2.214 118.372 120.570 0.026 0.000 2.656 18 I HA 0.724 4.894 4.170 -0.001 0.000 0.292 18 I C -3.204 172.973 176.117 0.099 0.000 1.144 18 I CA -2.547 58.774 61.300 0.035 0.000 1.038 18 I CB 1.609 39.564 38.000 -0.076 0.000 1.244 18 I HN -0.186 nan 8.210 nan 0.000 0.420 19 P HA 0.103 nan 4.420 nan 0.000 0.270 19 P C 0.798 178.257 177.300 0.265 0.000 1.221 19 P CA -0.127 63.069 63.100 0.160 0.000 0.788 19 P CB 0.668 32.451 31.700 0.138 0.000 0.904 20 S N -0.105 115.715 115.700 0.200 0.000 2.383 20 S HA -0.151 4.318 4.470 -0.001 0.000 0.227 20 S C 0.976 175.689 174.600 0.189 0.000 1.026 20 S CA 1.271 59.608 58.200 0.228 0.000 0.981 20 S CB -0.824 62.450 63.200 0.124 0.000 0.818 20 S HN 0.621 nan 8.310 nan 0.000 0.472 21 D N 1.578 122.024 120.400 0.077 0.000 2.538 21 D HA 0.002 4.641 4.640 -0.001 0.000 0.234 21 D C 1.452 177.683 176.300 -0.115 0.000 1.191 21 D CA -0.539 53.409 54.000 -0.087 0.000 0.828 21 D CB -1.039 39.727 40.800 -0.056 0.000 0.981 21 D HN 0.738 nan 8.370 nan 0.000 0.490 22 W N 1.127 122.419 121.300 -0.014 0.000 2.325 22 W HA -0.242 4.418 4.660 -0.001 0.000 0.299 22 W C 1.330 177.830 176.519 -0.032 0.000 1.215 22 W CA 1.181 58.515 57.345 -0.018 0.000 1.244 22 W CB -0.987 28.457 29.460 -0.027 0.000 1.140 22 W HN 0.285 nan 8.180 nan 0.000 0.523 23 E N 1.673 121.221 120.200 -1.086 0.000 2.031 23 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 23 E C 2.393 178.760 176.600 -0.389 0.000 0.994 23 E CA 1.788 57.592 56.400 -0.992 0.000 0.800 23 E CB -0.566 28.316 29.700 -1.364 0.000 0.752 23 E HN 0.211 nan 8.360 nan 0.000 0.447 24 L N 0.954 121.986 121.223 -0.318 0.000 2.131 24 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 24 L C 2.026 178.850 176.870 -0.075 0.000 1.092 24 L CA 1.710 56.455 54.840 -0.159 0.000 0.759 24 L CB -0.138 41.841 42.059 -0.133 0.000 0.903 24 L HN 0.031 nan 8.230 nan 0.000 0.435 25 K N -0.527 119.846 120.400 -0.045 0.000 2.031 25 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 25 K C 2.064 178.696 176.600 0.053 0.000 1.049 25 K CA 1.541 57.840 56.287 0.021 0.000 0.939 25 K CB -0.335 32.202 32.500 0.061 0.000 0.717 25 K HN 0.330 nan 8.250 nan 0.000 0.438 26 L N 1.273 122.546 121.223 0.084 0.000 2.189 26 L HA -0.212 4.127 4.340 -0.001 0.000 0.214 26 L C 2.466 179.389 176.870 0.088 0.000 1.097 26 L CA 1.194 56.115 54.840 0.135 0.000 0.764 26 L CB -0.334 41.842 42.059 0.195 0.000 0.900 26 L HN 0.316 nan 8.230 nan 0.000 0.436 27 E N -0.190 120.027 120.200 0.029 0.000 2.204 27 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 27 E C 1.944 178.558 176.600 0.023 0.000 0.989 27 E CA 1.544 57.953 56.400 0.014 0.000 0.824 27 E CB 0.149 29.835 29.700 -0.024 0.000 0.756 27 E HN 0.556 nan 8.360 nan 0.000 0.477 28 T N -1.560 113.010 114.554 0.026 0.000 3.118 28 T HA 0.025 4.374 4.350 -0.001 0.000 0.260 28 T C 1.725 176.446 174.700 0.036 0.000 1.139 28 T CA 0.135 62.250 62.100 0.024 0.000 1.085 28 T CB -0.092 68.788 68.868 0.020 0.000 0.934 28 T HN 0.114 nan 8.240 nan 0.000 0.518 29 L N 0.412 121.667 121.223 0.055 0.000 2.478 29 L HA 0.264 4.603 4.340 -0.001 0.000 0.223 29 L C 2.456 179.351 176.870 0.043 0.000 1.140 29 L CA 0.671 55.551 54.840 0.066 0.000 0.842 29 L CB -0.868 41.264 42.059 0.122 0.000 0.953 29 L HN 0.604 nan 8.230 nan 0.000 0.452 30 G N 0.051 108.869 108.800 0.030 0.000 2.257 30 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.267 30 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.267 30 G C 0.491 175.393 174.900 0.004 0.000 0.984 30 G CA 0.416 45.526 45.100 0.017 0.000 0.626 30 G HN 0.165 nan 8.290 nan 0.000 0.540 31 V N 2.889 122.791 119.914 -0.021 0.000 2.637 31 V HA 0.403 4.522 4.120 -0.001 0.000 0.296 31 V C -1.413 174.646 176.094 -0.057 0.000 1.046 31 V CA -0.995 61.242 62.300 -0.106 0.000 1.066 31 V CB 1.261 32.891 31.823 -0.320 0.000 0.968 31 V HN 0.179 nan 8.190 nan 0.000 0.483 32 P HA 0.433 nan 4.420 nan 0.000 0.275 32 P C -0.682 176.775 177.300 0.262 0.000 1.227 32 P CA -0.181 63.012 63.100 0.154 0.000 0.781 32 P CB 0.561 32.367 31.700 0.177 0.000 0.906 33 M N 1.683 121.503 119.600 0.368 0.000 2.421 33 M HA 0.608 5.088 4.480 -0.001 0.000 0.287 33 M C -1.166 175.026 176.300 -0.179 0.000 1.183 33 M CA -0.621 54.801 55.300 0.204 0.000 0.916 33 M CB 2.773 35.456 32.600 0.139 0.000 1.701 33 M HN 0.247 nan 8.290 nan 0.000 0.470 34 A N 3.828 126.343 122.820 -0.508 0.000 2.303 34 A HA 0.874 5.193 4.320 -0.001 0.000 0.320 34 A C -0.998 176.444 177.584 -0.237 0.000 1.192 34 A CA -0.569 51.115 52.037 -0.590 0.000 0.821 34 A CB 0.466 18.920 19.000 -0.910 0.000 1.188 34 A HN 0.821 nan 8.150 nan 0.000 0.492 35 I N 2.486 122.969 120.570 -0.145 0.000 2.404 35 I HA 0.280 4.449 4.170 -0.001 0.000 0.293 35 I C 0.841 176.930 176.117 -0.046 0.000 0.992 35 I CA -0.509 60.752 61.300 -0.065 0.000 1.149 35 I CB 2.122 40.129 38.000 0.012 0.000 1.315 35 I HN 0.748 nan 8.210 nan 0.000 0.446 36 S N 5.792 121.466 115.700 -0.044 0.000 2.573 36 S HA 0.284 4.753 4.470 -0.001 0.000 0.277 36 S C -2.420 172.179 174.600 -0.001 0.000 1.346 36 S CA -1.063 57.081 58.200 -0.094 0.000 1.034 36 S CB -0.016 63.047 63.200 -0.228 0.000 0.879 36 S HN 0.315 nan 8.310 nan 0.000 0.528 37 P HA -0.017 nan 4.420 nan 0.000 0.270 37 P C 0.049 177.219 177.300 -0.217 0.000 1.221 37 P CA -0.391 62.667 63.100 -0.069 0.000 0.788 37 P CB 0.281 31.919 31.700 -0.104 0.000 0.904 38 L N 3.181 124.255 121.223 -0.247 0.000 2.562 38 L HA -0.039 4.300 4.340 -0.001 0.000 0.271 38 L C 0.523 177.030 176.870 -0.606 0.000 1.167 38 L CA 0.311 54.791 54.840 -0.600 0.000 0.917 38 L CB -0.494 41.298 42.059 -0.446 0.000 1.187 38 L HN 0.451 nan 8.230 nan 0.000 0.482 39 H N 4.736 123.220 119.070 -0.975 0.000 3.118 39 H HA 0.007 4.563 4.556 -0.001 0.000 0.266 39 H C -0.171 174.796 175.328 -0.602 0.000 1.465 39 H CA -0.368 55.089 56.048 -0.985 0.000 1.460 39 H CB 0.389 29.420 29.762 -1.220 0.000 1.661 39 H HN 0.657 nan 8.280 nan 0.000 0.516 40 D N 1.095 121.363 120.400 -0.220 0.000 2.469 40 D HA 0.020 4.659 4.640 -0.001 0.000 0.213 40 D C 0.521 176.644 176.300 -0.296 0.000 1.135 40 D CA -0.165 53.722 54.000 -0.187 0.000 0.834 40 D CB 0.398 41.091 40.800 -0.178 0.000 1.009 40 D HN 0.257 nan 8.370 nan 0.000 0.507 41 K N 0.310 120.533 120.400 -0.295 0.000 3.239 41 K HA 0.207 4.526 4.320 -0.001 0.000 0.204 41 K C -1.163 175.268 176.600 -0.282 0.000 1.126 41 K CA -0.474 55.313 56.287 -0.832 0.000 0.948 41 K CB 0.668 32.468 32.500 -1.166 0.000 0.818 41 K HN -0.106 nan 8.250 nan 0.000 0.480 42 D N 1.732 122.186 120.400 0.090 0.000 2.313 42 D HA 0.031 4.670 4.640 -0.001 0.000 0.239 42 D C -0.384 176.105 176.300 0.315 0.000 1.142 42 D CA -0.356 53.805 54.000 0.267 0.000 0.847 42 D CB 0.959 41.998 40.800 0.398 0.000 1.082 42 D HN -0.142 nan 8.370 nan 0.000 0.480 43 K N 2.087 122.635 120.400 0.246 0.000 2.405 43 K HA 0.028 4.348 4.320 -0.001 0.000 0.276 43 K C -0.116 176.562 176.600 0.131 0.000 1.099 43 K CA 0.056 56.447 56.287 0.173 0.000 1.120 43 K CB 0.011 32.569 32.500 0.097 0.000 0.877 43 K HN 0.208 nan 8.250 nan 0.000 0.472 44 S N 2.720 118.483 115.700 0.105 0.000 2.645 44 S HA 0.293 4.762 4.470 -0.001 0.000 0.266 44 S C 0.448 175.072 174.600 0.041 0.000 1.258 44 S CA -0.088 58.161 58.200 0.081 0.000 0.990 44 S CB 0.570 63.812 63.200 0.070 0.000 0.967 44 S HN 0.760 nan 8.310 nan 0.000 0.556 45 S N 1.449 117.172 115.700 0.037 0.000 2.819 45 S HA 0.323 4.792 4.470 -0.001 0.000 0.249 45 S C -0.069 174.539 174.600 0.013 0.000 1.030 45 S CA -0.489 57.723 58.200 0.020 0.000 1.052 45 S CB -0.416 62.797 63.200 0.023 0.000 1.017 45 S HN 0.489 nan 8.310 nan 0.000 0.576 46 I N 3.101 123.680 120.570 0.016 0.000 2.813 46 I HA 0.152 4.322 4.170 -0.001 0.000 0.287 46 I C 0.679 176.794 176.117 -0.003 0.000 1.196 46 I CA -0.100 61.205 61.300 0.008 0.000 1.421 46 I CB 0.269 38.276 38.000 0.011 0.000 1.365 46 I HN 0.256 nan 8.210 nan 0.000 0.591 47 K N 4.062 124.460 120.400 -0.005 0.000 2.447 47 K HA 0.236 4.555 4.320 -0.001 0.000 0.281 47 K C 0.911 177.502 176.600 -0.016 0.000 1.031 47 K CA 0.797 57.077 56.287 -0.011 0.000 1.019 47 K CB -0.070 32.425 32.500 -0.009 0.000 0.918 47 K HN 0.897 nan 8.250 nan 0.000 0.476 48 G N 2.861 111.646 108.800 -0.025 0.000 2.198 48 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 48 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 48 G C -0.242 174.636 174.900 -0.037 0.000 1.025 48 G CA 0.293 45.374 45.100 -0.031 0.000 0.769 48 G HN 0.625 nan 8.290 nan 0.000 0.507 49 Q N -0.750 119.025 119.800 -0.041 0.000 2.309 49 Q HA 0.439 4.778 4.340 -0.001 0.000 0.270 49 Q C 1.045 176.994 176.000 -0.086 0.000 1.023 49 Q CA -0.736 55.041 55.803 -0.043 0.000 0.758 49 Q CB 1.212 29.945 28.738 -0.009 0.000 1.247 49 Q HN 0.303 nan 8.270 nan 0.000 0.455 50 K N 2.733 123.033 120.400 -0.166 0.000 2.021 50 K HA 0.030 4.349 4.320 -0.001 0.000 0.205 50 K C -0.270 176.081 176.600 -0.414 0.000 1.047 50 K CA 1.113 57.172 56.287 -0.381 0.000 0.943 50 K CB 0.355 32.492 32.500 -0.605 0.000 0.725 50 K HN 0.491 nan 8.250 nan 0.000 0.439 51 Y N 0.724 121.029 120.300 0.010 0.000 2.549 51 Y HA 0.289 4.838 4.550 -0.001 0.000 0.339 51 Y C -0.060 175.875 175.900 0.058 0.000 1.053 51 Y CA -1.452 56.664 58.100 0.026 0.000 1.105 51 Y CB 1.541 40.004 38.460 0.005 0.000 1.258 51 Y HN -0.240 nan 8.280 nan 0.000 0.478 52 K N 0.932 121.505 120.400 0.289 0.000 2.149 52 K HA 0.108 4.427 4.320 -0.001 0.000 0.245 52 K C -0.313 176.427 176.600 0.233 0.000 1.024 52 K CA -0.763 55.666 56.287 0.237 0.000 0.899 52 K CB 0.491 33.160 32.500 0.281 0.000 1.038 52 K HN 0.482 nan 8.250 nan 0.000 0.496 53 K N 1.146 121.672 120.400 0.209 0.000 2.491 53 K HA -0.022 4.297 4.320 -0.001 0.000 0.279 53 K C -0.455 176.339 176.600 0.323 0.000 1.026 53 K CA -0.168 56.245 56.287 0.210 0.000 1.070 53 K CB 0.387 32.986 32.500 0.164 0.000 0.887 53 K HN 0.634 nan 8.250 nan 0.000 0.481 54 A N 5.063 127.994 122.820 0.186 0.000 2.498 54 A HA 0.135 4.454 4.320 -0.001 0.000 0.239 54 A C -0.339 177.269 177.584 0.041 0.000 1.068 54 A CA 0.124 52.186 52.037 0.042 0.000 0.766 54 A CB 0.020 18.971 19.000 -0.082 0.000 1.003 54 A HN 0.996 nan 8.150 nan 0.000 0.497 55 H N -0.494 118.397 119.070 -0.299 0.000 3.014 55 H HA 0.539 5.094 4.556 -0.001 0.000 0.337 55 H C -2.164 172.739 175.328 -0.709 0.000 1.320 55 H CA -0.712 55.010 56.048 -0.544 0.000 1.128 55 H CB 0.540 29.880 29.762 -0.703 0.000 1.862 55 H HN 0.493 nan 8.280 nan 0.000 0.536 56 Y N 0.411 120.411 120.300 -0.500 0.000 2.420 56 Y HA 0.317 4.867 4.550 -0.001 0.000 0.334 56 Y C 0.541 176.090 175.900 -0.585 0.000 1.094 56 Y CA -0.523 57.272 58.100 -0.508 0.000 1.126 56 Y CB 1.400 39.595 38.460 -0.442 0.000 1.217 56 Y HN 0.496 nan 8.280 nan 0.000 0.462 57 H N 2.041 120.948 119.070 -0.272 0.000 2.488 57 H HA 0.448 5.004 4.556 -0.001 0.000 0.322 57 H C -1.005 174.162 175.328 -0.269 0.000 1.078 57 H CA -0.487 55.400 56.048 -0.269 0.000 1.260 57 H CB 1.612 31.206 29.762 -0.281 0.000 1.425 57 H HN 0.330 nan 8.280 nan 0.000 0.471 58 V N 5.436 125.153 119.914 -0.328 0.000 2.384 58 V HA 0.151 4.270 4.120 -0.001 0.000 0.287 58 V C 0.364 176.271 176.094 -0.312 0.000 1.020 58 V CA -0.685 61.370 62.300 -0.409 0.000 0.850 58 V CB 2.137 33.521 31.823 -0.731 0.000 0.987 58 V HN 0.557 nan 8.190 nan 0.000 0.436 59 L N 5.625 126.782 121.223 -0.111 0.000 2.260 59 L HA 0.483 4.823 4.340 -0.001 0.000 0.289 59 L C -1.321 175.677 176.870 0.213 0.000 1.057 59 L CA -0.459 54.414 54.840 0.055 0.000 0.811 59 L CB 0.816 42.910 42.059 0.058 0.000 1.184 59 L HN 0.775 nan 8.230 nan 0.000 0.429 60 Y N 6.640 127.058 120.300 0.197 0.000 2.326 60 Y HA 0.461 5.011 4.550 -0.001 0.000 0.329 60 Y C -0.494 175.619 175.900 0.354 0.000 0.973 60 Y CA -1.138 57.139 58.100 0.296 0.000 1.162 60 Y CB 1.360 40.056 38.460 0.394 0.000 1.147 60 Y HN 0.478 nan 8.280 nan 0.000 0.456 61 I N 4.304 124.912 120.570 0.063 0.000 2.390 61 I HA 0.885 5.055 4.170 -0.001 0.000 0.283 61 I C -0.429 175.643 176.117 -0.074 0.000 1.016 61 I CA -0.666 60.689 61.300 0.092 0.000 1.151 61 I CB 1.046 39.035 38.000 -0.019 0.000 1.293 61 I HN 0.731 nan 8.210 nan 0.000 0.458 62 A N 6.283 129.165 122.820 0.103 0.000 2.425 62 A HA 0.207 4.526 4.320 -0.001 0.000 0.242 62 A C 1.247 178.845 177.584 0.024 0.000 1.077 62 A CA -0.264 51.821 52.037 0.081 0.000 0.781 62 A CB 0.608 19.760 19.000 0.254 0.000 1.020 62 A HN 0.957 nan 8.150 nan 0.000 0.494 63 K N 0.518 120.927 120.400 0.016 0.000 2.026 63 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 63 K C -0.030 176.574 176.600 0.008 0.000 1.048 63 K CA 1.213 57.506 56.287 0.011 0.000 0.929 63 K CB -0.092 32.415 32.500 0.013 0.000 0.713 63 K HN 0.813 nan 8.250 nan 0.000 0.439 64 N N 0.289 119.002 118.700 0.021 0.000 2.265 64 N HA 0.279 5.018 4.740 -0.001 0.000 0.300 64 N C -2.820 172.712 175.510 0.037 0.000 1.148 64 N CA -1.681 51.379 53.050 0.016 0.000 0.772 64 N CB 1.675 40.173 38.487 0.018 0.000 1.434 64 N HN -0.149 nan 8.380 nan 0.000 0.481 65 P HA -0.058 nan 4.420 nan 0.000 0.255 65 P C -0.142 177.213 177.300 0.090 0.000 1.173 65 P CA 0.216 63.346 63.100 0.050 0.000 0.780 65 P CB 0.300 32.010 31.700 0.017 0.000 0.758 66 V N 1.116 121.132 119.914 0.171 0.000 3.182 66 V HA 0.858 4.978 4.120 -0.001 0.000 0.311 66 V C -0.144 176.079 176.094 0.215 0.000 1.221 66 V CA -0.876 61.501 62.300 0.129 0.000 1.060 66 V CB 1.822 33.677 31.823 0.053 0.000 1.164 66 V HN 0.446 nan 8.190 nan 0.000 0.466 67 T N -1.917 112.696 114.554 0.099 0.000 2.779 67 T HA 0.699 5.049 4.350 -0.001 0.000 0.280 67 T C 1.134 175.842 174.700 0.012 0.000 0.987 67 T CA 0.213 62.392 62.100 0.132 0.000 0.966 67 T CB 1.153 70.060 68.868 0.065 0.000 0.933 67 T HN 1.928 nan 8.240 nan 0.000 0.442 68 A N 3.500 126.441 122.820 0.203 0.000 1.888 68 A HA -0.356 3.963 4.320 -0.001 0.000 0.249 68 A C 1.974 179.475 177.584 -0.139 0.000 2.120 68 A CA 2.837 54.907 52.037 0.056 0.000 0.772 68 A CB -1.599 17.537 19.000 0.227 0.000 0.844 68 A HN 0.891 nan 8.150 nan 0.000 0.525 69 D N -0.755 119.606 120.400 -0.065 0.000 2.149 69 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 69 D C 2.482 178.700 176.300 -0.135 0.000 0.990 69 D CA 1.889 55.836 54.000 -0.089 0.000 0.839 69 D CB -0.422 40.350 40.800 -0.046 0.000 0.948 69 D HN 0.725 nan 8.370 nan 0.000 0.460 70 S N -0.211 115.405 115.700 -0.140 0.000 2.368 70 S HA -0.123 4.346 4.470 -0.001 0.000 0.225 70 S C 2.201 176.666 174.600 -0.225 0.000 1.030 70 S CA 1.016 59.129 58.200 -0.144 0.000 0.999 70 S CB -0.676 62.461 63.200 -0.105 0.000 0.844 70 S HN 0.115 nan 8.310 nan 0.000 0.459 71 V N 2.382 122.073 119.914 -0.372 0.000 2.427 71 V HA -0.098 4.022 4.120 -0.001 0.000 0.248 71 V C 2.906 178.700 176.094 -0.500 0.000 1.051 71 V CA 2.068 64.044 62.300 -0.539 0.000 1.048 71 V CB -0.937 30.319 31.823 -0.945 0.000 0.666 71 V HN 0.546 nan 8.190 nan 0.000 0.456 72 R N 0.479 120.741 120.500 -0.397 0.000 2.066 72 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 72 R C 2.355 178.500 176.300 -0.257 0.000 1.131 72 R CA 1.655 57.544 56.100 -0.350 0.000 0.955 72 R CB -0.172 29.986 30.300 -0.237 0.000 0.851 72 R HN 0.419 nan 8.270 nan 0.000 0.432 73 K N 0.187 120.475 120.400 -0.187 0.000 2.147 73 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 73 K C 2.090 178.616 176.600 -0.123 0.000 1.049 73 K CA 1.442 57.651 56.287 -0.129 0.000 0.936 73 K CB 0.002 32.445 32.500 -0.095 0.000 0.722 73 K HN 0.071 nan 8.250 nan 0.000 0.446 74 K N 0.817 121.129 120.400 -0.148 0.000 2.025 74 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 74 K C 1.867 178.400 176.600 -0.112 0.000 1.049 74 K CA 1.055 57.278 56.287 -0.108 0.000 0.933 74 K CB 0.132 32.569 32.500 -0.105 0.000 0.714 74 K HN -0.012 nan 8.250 nan 0.000 0.438 75 I N 1.343 121.790 120.570 -0.206 0.000 2.353 75 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 75 I C 1.949 177.989 176.117 -0.128 0.000 1.119 75 I CA 1.328 62.509 61.300 -0.198 0.000 1.417 75 I CB -0.757 36.982 38.000 -0.435 0.000 1.078 75 I HN 0.222 nan 8.210 nan 0.000 0.421 76 K N 0.658 120.975 120.400 -0.138 0.000 2.002 76 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 76 K C 2.153 178.724 176.600 -0.048 0.000 1.048 76 K CA 1.216 57.452 56.287 -0.086 0.000 0.930 76 K CB -0.346 32.102 32.500 -0.087 0.000 0.714 76 K HN 0.118 nan 8.250 nan 0.000 0.438 77 L N 1.341 122.535 121.223 -0.048 0.000 2.127 77 L HA -0.173 4.166 4.340 -0.001 0.000 0.211 77 L C 2.192 179.056 176.870 -0.009 0.000 1.089 77 L CA 1.152 55.977 54.840 -0.026 0.000 0.757 77 L CB -0.256 41.788 42.059 -0.026 0.000 0.899 77 L HN 0.233 nan 8.230 nan 0.000 0.434 78 L N -1.515 119.704 121.223 -0.006 0.000 2.095 78 L HA -0.113 4.226 4.340 -0.001 0.000 0.204 78 L C 1.834 178.726 176.870 0.036 0.000 1.080 78 L CA 1.444 56.297 54.840 0.021 0.000 0.759 78 L CB 0.100 42.180 42.059 0.036 0.000 0.914 78 L HN 0.272 nan 8.230 nan 0.000 0.439 79 L N -1.268 119.973 121.223 0.030 0.000 2.701 79 L HA 0.366 4.706 4.340 -0.001 0.000 0.238 79 L C 0.396 177.286 176.870 0.033 0.000 1.106 79 L CA 0.360 55.231 54.840 0.052 0.000 0.898 79 L CB 0.733 42.834 42.059 0.069 0.000 1.188 79 L HN 0.352 nan 8.230 nan 0.000 0.508 80 G N 0.687 109.493 108.800 0.011 0.000 2.592 80 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.685 80 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.685 80 G C -0.110 174.784 174.900 -0.010 0.000 1.278 80 G CA -0.467 44.636 45.100 0.004 0.000 0.822 80 G HN 0.111 nan 8.290 nan 0.000 0.652 81 E N -0.236 119.955 120.200 -0.014 0.000 2.515 81 E HA 0.008 4.357 4.350 -0.001 0.000 0.201 81 E C 1.624 178.212 176.600 -0.021 0.000 1.071 81 E CA 1.062 57.448 56.400 -0.024 0.000 0.880 81 E CB -0.006 29.681 29.700 -0.022 0.000 0.828 81 E HN 0.382 nan 8.360 nan 0.000 0.540 82 K N -0.514 119.879 120.400 -0.011 0.000 2.618 82 K HA 0.110 4.429 4.320 -0.001 0.000 0.207 82 K C 0.508 177.112 176.600 0.008 0.000 1.058 82 K CA 0.236 56.519 56.287 -0.007 0.000 1.086 82 K CB 0.596 33.091 32.500 -0.007 0.000 0.827 82 K HN 0.054 nan 8.250 nan 0.000 0.481 83 S N -0.824 114.882 115.700 0.010 0.000 2.578 83 S HA 0.309 4.778 4.470 -0.001 0.000 0.228 83 S C 0.230 174.856 174.600 0.044 0.000 1.022 83 S CA -0.583 57.639 58.200 0.037 0.000 0.967 83 S CB 0.484 63.699 63.200 0.026 0.000 0.914 83 S HN 0.087 nan 8.310 nan 0.000 0.515 84 L N 0.712 121.934 121.223 -0.002 0.000 2.482 84 L HA 0.695 5.034 4.340 -0.001 0.000 0.263 84 L C 0.069 176.923 176.870 -0.027 0.000 0.957 84 L CA -0.149 54.671 54.840 -0.033 0.000 0.836 84 L CB 2.167 44.129 42.059 -0.162 0.000 1.324 84 L HN 0.192 nan 8.230 nan 0.000 0.406 85 A N 4.258 127.078 122.820 0.001 0.000 1.997 85 A HA 0.429 4.748 4.320 -0.001 0.000 0.198 85 A C 0.271 177.850 177.584 -0.009 0.000 1.449 85 A CA 0.197 52.232 52.037 -0.003 0.000 0.908 85 A CB 0.663 19.674 19.000 0.019 0.000 0.984 85 A HN 0.616 nan 8.150 nan 0.000 0.487 86 M N -0.773 118.837 119.600 0.015 0.000 2.572 86 M HA 0.752 5.231 4.480 -0.001 0.000 0.299 86 M C -1.846 174.489 176.300 0.059 0.000 1.205 86 M CA -0.835 54.483 55.300 0.030 0.000 0.876 86 M CB 2.337 34.968 32.600 0.051 0.000 1.728 86 M HN -0.153 nan 8.290 nan 0.000 0.458 87 V N 1.973 121.931 119.914 0.074 0.000 2.498 87 V HA 0.274 4.394 4.120 -0.001 0.000 0.283 87 V C -0.851 175.371 176.094 0.212 0.000 1.015 87 V CA -0.495 61.899 62.300 0.156 0.000 0.867 87 V CB 1.508 33.347 31.823 0.027 0.000 1.025 87 V HN 0.921 nan 8.190 nan 0.000 0.441 88 Q N 1.964 121.891 119.800 0.210 0.000 2.354 88 Q HA 0.474 4.813 4.340 -0.001 0.000 0.244 88 Q C 0.037 176.151 176.000 0.190 0.000 0.969 88 Q CA -0.137 55.762 55.803 0.160 0.000 0.885 88 Q CB 1.755 30.551 28.738 0.095 0.000 1.241 88 Q HN 0.688 nan 8.270 nan 0.000 0.461 89 V N 1.888 121.848 119.914 0.075 0.000 2.530 89 V HA 0.314 4.434 4.120 -0.001 0.000 0.282 89 V C -0.513 175.535 176.094 -0.077 0.000 1.048 89 V CA -0.632 61.586 62.300 -0.137 0.000 0.997 89 V CB 0.988 32.666 31.823 -0.241 0.000 0.987 89 V HN 0.560 nan 8.190 nan 0.000 0.477 90 V N 7.933 127.801 119.914 -0.076 0.000 2.470 90 V HA 0.133 4.252 4.120 -0.001 0.000 0.276 90 V C 0.891 176.984 176.094 -0.001 0.000 1.040 90 V CA -0.134 62.162 62.300 -0.006 0.000 1.008 90 V CB 0.927 32.776 31.823 0.043 0.000 0.990 90 V HN 0.957 nan 8.190 nan 0.000 0.477 91 L N 2.393 123.611 121.223 -0.009 0.000 2.607 91 L HA 0.497 4.837 4.340 -0.001 0.000 0.228 91 L C 0.605 177.478 176.870 0.005 0.000 1.123 91 L CA 0.360 55.202 54.840 0.003 0.000 0.890 91 L CB -0.842 41.214 42.059 -0.006 0.000 1.103 91 L HN 0.592 nan 8.230 nan 0.000 0.468 92 N N -0.400 118.293 118.700 -0.011 0.000 2.875 92 N HA 0.136 4.875 4.740 -0.001 0.000 0.253 92 N C 0.432 175.915 175.510 -0.044 0.000 1.296 92 N CA -0.045 52.992 53.050 -0.022 0.000 0.816 92 N CB 1.173 39.657 38.487 -0.004 0.000 1.504 92 N HN -0.151 nan 8.380 nan 0.000 0.582 93 V N 2.144 121.976 119.914 -0.136 0.000 2.332 93 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 93 V C 2.187 178.289 176.094 0.013 0.000 1.055 93 V CA 2.013 64.217 62.300 -0.159 0.000 1.038 93 V CB -0.500 31.049 31.823 -0.456 0.000 0.651 93 V HN 0.683 nan 8.190 nan 0.000 0.450 94 E N 0.947 121.158 120.200 0.018 0.000 2.007 94 E HA -0.300 4.050 4.350 -0.001 0.000 0.194 94 E C 2.179 178.864 176.600 0.141 0.000 0.999 94 E CA 1.676 58.131 56.400 0.091 0.000 0.811 94 E CB -0.255 29.477 29.700 0.054 0.000 0.762 94 E HN 0.659 nan 8.360 nan 0.000 0.450 95 N N 0.034 118.788 118.700 0.090 0.000 2.060 95 N HA -0.267 4.472 4.740 -0.001 0.000 0.195 95 N C 1.835 177.421 175.510 0.127 0.000 1.028 95 N CA 2.225 55.333 53.050 0.097 0.000 0.861 95 N CB -0.196 38.322 38.487 0.052 0.000 1.029 95 N HN 0.164 nan 8.380 nan 0.000 0.428 96 M N -1.089 118.568 119.600 0.095 0.000 2.394 96 M HA 0.009 4.488 4.480 -0.001 0.000 0.264 96 M C 1.555 177.956 176.300 0.169 0.000 1.073 96 M CA 1.107 56.465 55.300 0.096 0.000 1.111 96 M CB -0.514 32.103 32.600 0.029 0.000 1.401 96 M HN 0.373 nan 8.290 nan 0.000 0.448 97 Y N 0.018 120.364 120.300 0.076 0.000 2.220 97 Y HA -0.057 4.493 4.550 -0.001 0.000 0.291 97 Y C 1.676 177.622 175.900 0.077 0.000 1.129 97 Y CA 1.804 59.950 58.100 0.077 0.000 1.161 97 Y CB -0.235 38.296 38.460 0.118 0.000 0.997 97 Y HN 0.227 nan 8.280 nan 0.000 0.522 98 L N -1.099 120.210 121.223 0.144 0.000 2.046 98 L HA -0.270 4.069 4.340 -0.001 0.000 0.208 98 L C 2.217 179.105 176.870 0.029 0.000 1.077 98 L CA 1.738 56.617 54.840 0.065 0.000 0.747 98 L CB -0.802 41.336 42.059 0.132 0.000 0.896 98 L HN 0.301 nan 8.230 nan 0.000 0.432 99 Y N 0.663 120.948 120.300 -0.026 0.000 2.315 99 Y HA -0.260 4.289 4.550 -0.001 0.000 0.288 99 Y C 2.300 178.146 175.900 -0.090 0.000 1.154 99 Y CA 1.230 59.325 58.100 -0.009 0.000 1.229 99 Y CB -0.103 38.340 38.460 -0.029 0.000 0.980 99 Y HN 0.088 nan 8.280 nan 0.000 0.540 100 L N -0.710 120.427 121.223 -0.143 0.000 2.127 100 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 100 L C 1.967 178.715 176.870 -0.203 0.000 1.089 100 L CA 1.911 56.606 54.840 -0.242 0.000 0.757 100 L CB -0.772 41.102 42.059 -0.309 0.000 0.899 100 L HN 0.354 nan 8.230 nan 0.000 0.434 101 T N -5.855 108.590 114.554 -0.182 0.000 3.174 101 T HA 0.145 4.494 4.350 -0.001 0.000 0.269 101 T C 0.361 175.041 174.700 -0.033 0.000 1.017 101 T CA -0.428 61.630 62.100 -0.070 0.000 0.899 101 T CB -0.389 68.441 68.868 -0.064 0.000 1.077 101 T HN 0.399 nan 8.240 nan 0.000 0.552 102 H N 0.916 119.887 119.070 -0.165 0.000 2.741 102 H HA -0.133 4.423 4.556 -0.001 0.000 0.305 102 H C 0.279 175.528 175.328 -0.132 0.000 1.169 102 H CA 0.663 56.560 56.048 -0.251 0.000 1.144 102 H CB -1.338 28.299 29.762 -0.210 0.000 1.397 102 H HN 0.570 nan 8.280 nan 0.000 0.409 103 E N 0.481 120.692 120.200 0.019 0.000 2.585 103 E HA 0.096 4.445 4.350 -0.001 0.000 0.206 103 E C 0.182 176.813 176.600 0.051 0.000 1.007 103 E CA 0.203 56.615 56.400 0.019 0.000 1.028 103 E CB 0.649 30.350 29.700 0.001 0.000 1.087 103 E HN 0.426 nan 8.360 nan 0.000 0.455 104 S N -0.615 115.139 115.700 0.090 0.000 2.687 104 S HA 0.285 4.755 4.470 -0.001 0.000 0.283 104 S C 0.994 175.650 174.600 0.094 0.000 1.170 104 S CA -0.800 57.471 58.200 0.118 0.000 1.008 104 S CB 1.968 65.288 63.200 0.199 0.000 1.026 104 S HN -0.002 nan 8.310 nan 0.000 0.541 105 K N 0.757 121.205 120.400 0.080 0.000 2.103 105 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 105 K C 1.537 178.173 176.600 0.060 0.000 1.048 105 K CA 1.822 58.143 56.287 0.057 0.000 0.930 105 K CB -0.314 32.215 32.500 0.047 0.000 0.716 105 K HN 0.820 nan 8.250 nan 0.000 0.444 106 D N 0.339 120.790 120.400 0.085 0.000 2.234 106 D HA -0.076 4.563 4.640 -0.001 0.000 0.205 106 D C 1.693 178.052 176.300 0.098 0.000 0.962 106 D CA 0.946 54.997 54.000 0.084 0.000 0.855 106 D CB -0.048 40.803 40.800 0.086 0.000 0.951 106 D HN 0.120 nan 8.370 nan 0.000 0.500 107 A N 1.204 124.101 122.820 0.129 0.000 1.898 107 A HA 0.060 4.380 4.320 -0.001 0.000 0.214 107 A C 2.488 180.065 177.584 -0.012 0.000 1.183 107 A CA 0.537 52.604 52.037 0.050 0.000 0.622 107 A CB -0.636 18.380 19.000 0.028 0.000 0.824 107 A HN 0.183 nan 8.150 nan 0.000 0.444 108 I N 0.055 120.631 120.570 0.011 0.000 2.163 108 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 108 I C 2.970 179.081 176.117 -0.009 0.000 1.085 108 I CA 1.261 62.556 61.300 -0.007 0.000 1.347 108 I CB -0.436 37.566 38.000 0.004 0.000 1.044 108 I HN 0.363 nan 8.210 nan 0.000 0.408 109 A N 0.398 123.222 122.820 0.006 0.000 1.972 109 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 109 A C 2.207 179.790 177.584 -0.002 0.000 1.169 109 A CA 1.509 53.549 52.037 0.005 0.000 0.635 109 A CB -0.389 18.619 19.000 0.014 0.000 0.810 109 A HN 0.347 nan 8.150 nan 0.000 0.446 110 K N -1.411 118.985 120.400 -0.006 0.000 2.444 110 K HA 0.093 4.412 4.320 -0.001 0.000 0.193 110 K C 0.141 176.719 176.600 -0.038 0.000 1.024 110 K CA 0.274 56.552 56.287 -0.015 0.000 1.077 110 K CB 0.120 32.616 32.500 -0.007 0.000 0.833 110 K HN 0.399 nan 8.250 nan 0.000 0.517 111 K N 1.294 121.667 120.400 -0.045 0.000 3.160 111 K HA -0.178 4.141 4.320 -0.001 0.000 0.280 111 K C -0.909 175.644 176.600 -0.078 0.000 1.154 111 K CA 0.693 56.949 56.287 -0.052 0.000 0.822 111 K CB -0.764 31.718 32.500 -0.030 0.000 1.239 111 K HN 0.109 nan 8.250 nan 0.000 0.489 112 K N 0.653 120.966 120.400 -0.146 0.000 2.336 112 K HA -0.020 4.299 4.320 -0.001 0.000 0.262 112 K C 0.349 176.858 176.600 -0.153 0.000 0.992 112 K CA -0.408 55.734 56.287 -0.242 0.000 0.927 112 K CB 0.270 32.361 32.500 -0.682 0.000 0.956 112 K HN 0.214 nan 8.250 nan 0.000 0.495 113 H N 1.626 120.591 119.070 -0.175 0.000 3.004 113 H HA 0.011 4.566 4.556 -0.001 0.000 0.316 113 H C -0.821 174.323 175.328 -0.306 0.000 1.014 113 H CA -0.083 55.815 56.048 -0.249 0.000 1.454 113 H CB 0.531 30.077 29.762 -0.361 0.000 1.472 113 H HN 0.082 nan 8.280 nan 0.000 0.571 114 V N 7.778 127.206 119.914 -0.810 0.000 2.461 114 V HA 0.070 4.190 4.120 -0.001 0.000 0.275 114 V C -0.382 175.234 176.094 -0.795 0.000 1.047 114 V CA -0.063 61.904 62.300 -0.555 0.000 0.955 114 V CB 0.277 31.895 31.823 -0.341 0.000 0.988 114 V HN 0.596 nan 8.190 nan 0.000 0.471 115 Y N 1.790 121.908 120.300 -0.303 0.000 2.593 115 Y HA 0.445 4.994 4.550 -0.001 0.000 0.330 115 Y C 0.494 176.305 175.900 -0.149 0.000 1.223 115 Y CA -0.946 57.026 58.100 -0.213 0.000 1.350 115 Y CB 0.596 38.946 38.460 -0.184 0.000 1.499 115 Y HN 0.455 nan 8.280 nan 0.000 0.554 116 D N 0.264 120.721 120.400 0.096 0.000 2.274 116 D HA 0.185 4.824 4.640 -0.001 0.000 0.239 116 D C 0.329 176.638 176.300 0.015 0.000 1.104 116 D CA -0.163 53.853 54.000 0.027 0.000 0.840 116 D CB 1.305 42.122 40.800 0.028 0.000 1.100 116 D HN 0.442 nan 8.370 nan 0.000 0.477 117 K N 2.181 122.579 120.400 -0.002 0.000 2.089 117 K HA -0.212 4.108 4.320 -0.001 0.000 0.210 117 K C 1.687 178.292 176.600 0.009 0.000 1.048 117 K CA 1.689 57.973 56.287 -0.005 0.000 0.926 117 K CB -0.003 32.506 32.500 0.015 0.000 0.714 117 K HN 0.453 nan 8.250 nan 0.000 0.448 118 A N 1.146 123.975 122.820 0.016 0.000 2.172 118 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 118 A C 1.142 178.740 177.584 0.023 0.000 1.154 118 A CA 1.507 53.556 52.037 0.021 0.000 0.701 118 A CB -0.115 18.896 19.000 0.019 0.000 0.789 118 A HN 0.173 nan 8.150 nan 0.000 0.465 119 D N -0.516 119.898 120.400 0.023 0.000 2.350 119 D HA 0.167 4.807 4.640 -0.001 0.000 0.213 119 D C 0.445 176.761 176.300 0.027 0.000 1.031 119 D CA 0.038 54.058 54.000 0.033 0.000 0.861 119 D CB 0.044 40.870 40.800 0.043 0.000 0.926 119 D HN 0.439 nan 8.370 nan 0.000 0.520 120 I N 1.196 121.766 120.570 0.000 0.000 2.648 120 I HA -0.025 4.144 4.170 -0.001 0.000 0.284 120 I C 0.636 176.753 176.117 -0.000 0.000 1.153 120 I CA 0.292 61.579 61.300 -0.023 0.000 1.426 120 I CB 0.564 38.528 38.000 -0.060 0.000 1.381 120 I HN -0.450 nan 8.210 nan 0.000 0.571 121 K N 6.790 127.184 120.400 -0.009 0.000 2.265 121 K HA 0.514 4.833 4.320 -0.001 0.000 0.267 121 K C -1.117 175.462 176.600 -0.035 0.000 0.994 121 K CA -0.393 55.884 56.287 -0.016 0.000 0.860 121 K CB 1.198 33.686 32.500 -0.021 0.000 1.099 121 K HN 0.433 nan 8.250 nan 0.000 0.448 122 L N 5.421 126.642 121.223 -0.002 0.000 2.255 122 L HA 0.388 4.727 4.340 -0.001 0.000 0.289 122 L C -0.298 176.602 176.870 0.051 0.000 1.046 122 L CA -0.782 54.076 54.840 0.030 0.000 0.816 122 L CB 0.398 42.522 42.059 0.108 0.000 1.197 122 L HN 0.381 nan 8.230 nan 0.000 0.427 123 I N 3.498 124.106 120.570 0.063 0.000 2.428 123 I HA 0.204 4.374 4.170 -0.001 0.000 0.296 123 I C 0.592 176.785 176.117 0.126 0.000 0.985 123 I CA -0.357 60.984 61.300 0.069 0.000 1.260 123 I CB 1.180 39.213 38.000 0.054 0.000 1.389 123 I HN 0.672 nan 8.210 nan 0.000 0.484 124 N N 4.733 123.482 118.700 0.082 0.000 2.740 124 N HA -0.254 4.485 4.740 -0.001 0.000 0.248 124 N C 0.144 175.713 175.510 0.098 0.000 1.062 124 N CA 1.078 54.174 53.050 0.076 0.000 0.704 124 N CB -1.227 37.300 38.487 0.066 0.000 0.968 124 N HN 0.900 nan 8.380 nan 0.000 0.547 125 N N -2.541 116.219 118.700 0.101 0.000 2.782 125 N HA -0.265 4.474 4.740 -0.001 0.000 0.251 125 N C -0.234 175.358 175.510 0.138 0.000 1.101 125 N CA 0.614 53.718 53.050 0.090 0.000 0.764 125 N CB -1.159 37.350 38.487 0.037 0.000 1.122 125 N HN 0.418 nan 8.380 nan 0.000 0.561 126 F N 2.244 122.233 119.950 0.065 0.000 2.623 126 F HA 0.137 4.664 4.527 -0.001 0.000 0.383 126 F C 0.485 176.318 175.800 0.055 0.000 1.077 126 F CA 0.220 58.292 58.000 0.121 0.000 1.268 126 F CB 0.462 39.552 39.000 0.150 0.000 1.053 126 F HN 0.052 nan 8.300 nan 0.000 0.571 127 D N 5.652 126.024 120.400 -0.047 0.000 2.970 127 D HA 0.111 4.751 4.640 -0.001 0.000 0.230 127 D C 0.385 176.495 176.300 -0.316 0.000 1.276 127 D CA -0.482 53.503 54.000 -0.025 0.000 0.910 127 D CB 1.420 42.144 40.800 -0.127 0.000 1.590 127 D HN 0.506 nan 8.370 nan 0.000 0.551 128 I N 2.875 123.352 120.570 -0.155 0.000 2.394 128 I HA -0.121 4.048 4.170 -0.001 0.000 0.251 128 I C 1.414 177.357 176.117 -0.289 0.000 1.136 128 I CA 1.281 62.420 61.300 -0.269 0.000 1.425 128 I CB -0.002 37.546 38.000 -0.753 0.000 1.079 128 I HN 0.389 nan 8.210 nan 0.000 0.425 129 D N 0.988 121.236 120.400 -0.252 0.000 2.228 129 D HA -0.219 4.421 4.640 -0.001 0.000 0.203 129 D C 2.049 178.174 176.300 -0.292 0.000 0.988 129 D CA 1.245 55.119 54.000 -0.209 0.000 0.864 129 D CB -0.081 40.629 40.800 -0.150 0.000 0.928 129 D HN 0.553 nan 8.370 nan 0.000 0.469 130 R N -0.983 119.200 120.500 -0.529 0.000 2.297 130 R HA 0.028 4.368 4.340 -0.001 0.000 0.197 130 R C 1.072 176.968 176.300 -0.673 0.000 0.943 130 R CA 0.516 56.233 56.100 -0.639 0.000 1.038 130 R CB -0.235 29.608 30.300 -0.762 0.000 0.957 130 R HN 0.218 nan 8.270 nan 0.000 0.484 131 Y N 0.556 120.738 120.300 -0.196 0.000 2.442 131 Y HA 0.225 4.774 4.550 -0.001 0.000 0.250 131 Y C 0.625 176.434 175.900 -0.150 0.000 1.113 131 Y CA -1.220 56.766 58.100 -0.189 0.000 1.273 131 Y CB 0.691 38.949 38.460 -0.338 0.000 1.138 131 Y HN -0.134 nan 8.280 nan 0.000 0.522 132 V N 0.602 120.493 119.914 -0.038 0.000 2.368 132 V HA 0.672 4.792 4.120 -0.001 0.000 0.266 132 V C 0.042 176.123 176.094 -0.021 0.000 1.045 132 V CA -0.493 61.792 62.300 -0.024 0.000 0.899 132 V CB 0.227 32.033 31.823 -0.029 0.000 1.006 132 V HN 0.259 nan 8.190 nan 0.000 0.470 133 T N 2.468 117.025 114.554 0.005 0.000 2.906 133 T HA 0.729 5.078 4.350 -0.001 0.000 0.295 133 T C -0.350 174.360 174.700 0.017 0.000 1.061 133 T CA -0.933 61.172 62.100 0.008 0.000 1.000 133 T CB 1.601 70.483 68.868 0.023 0.000 1.103 133 T HN 0.575 nan 8.240 nan 0.000 0.486 134 L N 2.563 123.796 121.223 0.016 0.000 2.485 134 L HA 0.272 4.612 4.340 -0.001 0.000 0.275 134 L C 0.529 177.412 176.870 0.021 0.000 1.207 134 L CA -0.627 54.225 54.840 0.020 0.000 0.855 134 L CB 0.078 42.151 42.059 0.023 0.000 1.114 134 L HN 0.703 nan 8.230 nan 0.000 0.485 135 D N 1.345 121.758 120.400 0.022 0.000 2.384 135 D HA 0.020 4.659 4.640 -0.001 0.000 0.244 135 D C 1.209 177.519 176.300 0.017 0.000 1.251 135 D CA -0.557 53.455 54.000 0.020 0.000 0.961 135 D CB 0.875 41.687 40.800 0.020 0.000 1.116 135 D HN 0.182 nan 8.370 nan 0.000 0.484 136 V N 0.622 120.544 119.914 0.013 0.000 2.287 136 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 136 V C 2.137 178.237 176.094 0.010 0.000 1.053 136 V CA 1.870 64.175 62.300 0.007 0.000 1.027 136 V CB -0.414 31.412 31.823 0.004 0.000 0.646 136 V HN 0.451 nan 8.190 nan 0.000 0.447 137 E N -0.338 119.871 120.200 0.015 0.000 2.152 137 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 137 E C 2.012 178.627 176.600 0.025 0.000 0.983 137 E CA 0.947 57.358 56.400 0.019 0.000 0.818 137 E CB -0.367 29.344 29.700 0.019 0.000 0.758 137 E HN 0.690 nan 8.360 nan 0.000 0.467 138 E N 1.112 121.327 120.200 0.025 0.000 2.110 138 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 138 E C 2.058 178.681 176.600 0.037 0.000 0.988 138 E CA 0.959 57.377 56.400 0.030 0.000 0.804 138 E CB 0.018 29.735 29.700 0.028 0.000 0.745 138 E HN 0.130 nan 8.360 nan 0.000 0.458 139 K N 0.016 120.436 120.400 0.033 0.000 2.026 139 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 139 K C 2.218 178.855 176.600 0.060 0.000 1.048 139 K CA 1.652 57.962 56.287 0.040 0.000 0.929 139 K CB -0.055 32.453 32.500 0.014 0.000 0.713 139 K HN 0.077 nan 8.250 nan 0.000 0.439 140 T N 0.924 115.502 114.554 0.040 0.000 2.652 140 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 140 T C 1.617 176.366 174.700 0.082 0.000 1.039 140 T CA 1.514 63.648 62.100 0.056 0.000 1.153 140 T CB -0.248 68.639 68.868 0.031 0.000 0.863 140 T HN 0.355 nan 8.240 nan 0.000 0.428 141 E N 0.443 120.675 120.200 0.053 0.000 2.048 141 E HA -0.150 4.200 4.350 -0.001 0.000 0.202 141 E C 2.250 178.873 176.600 0.039 0.000 1.021 141 E CA 1.235 57.660 56.400 0.042 0.000 0.825 141 E CB -0.294 29.428 29.700 0.037 0.000 0.756 141 E HN 0.396 nan 8.360 nan 0.000 0.454 142 L N -0.038 121.215 121.223 0.049 0.000 2.079 142 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 142 L C 2.442 179.317 176.870 0.009 0.000 1.081 142 L CA 0.936 55.799 54.840 0.038 0.000 0.752 142 L CB -0.402 41.689 42.059 0.054 0.000 0.896 142 L HN 0.213 nan 8.230 nan 0.000 0.433 143 F N 1.214 121.116 119.950 -0.080 0.000 2.134 143 F HA -0.226 4.300 4.527 -0.001 0.000 0.299 143 F C 2.132 177.831 175.800 -0.169 0.000 1.097 143 F CA 1.935 59.848 58.000 -0.145 0.000 1.264 143 F CB -0.421 38.464 39.000 -0.192 0.000 1.001 143 F HN 0.109 nan 8.300 nan 0.000 0.479 144 N N -0.393 118.224 118.700 -0.140 0.000 2.149 144 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 144 N C 1.838 177.212 175.510 -0.225 0.000 1.019 144 N CA 1.304 54.236 53.050 -0.196 0.000 0.857 144 N CB -0.199 38.259 38.487 -0.048 0.000 0.997 144 N HN 0.161 nan 8.380 nan 0.000 0.426 145 V N 0.614 120.433 119.914 -0.159 0.000 2.295 145 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 145 V C 2.221 178.168 176.094 -0.244 0.000 1.049 145 V CA 1.315 63.529 62.300 -0.143 0.000 1.024 145 V CB -0.426 31.367 31.823 -0.049 0.000 0.648 145 V HN 0.156 nan 8.190 nan 0.000 0.447 146 V N -0.279 119.454 119.914 -0.303 0.000 2.392 146 V HA -0.247 3.872 4.120 -0.001 0.000 0.249 146 V C 2.406 178.239 176.094 -0.436 0.000 1.059 146 V CA 1.974 64.059 62.300 -0.358 0.000 1.051 146 V CB -0.486 31.106 31.823 -0.385 0.000 0.658 146 V HN 0.416 nan 8.190 nan 0.000 0.455 147 V N 0.919 120.495 119.914 -0.564 0.000 2.295 147 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 147 V C 2.688 178.615 176.094 -0.277 0.000 1.049 147 V CA 2.340 64.365 62.300 -0.459 0.000 1.024 147 V CB -0.776 30.770 31.823 -0.463 0.000 0.648 147 V HN 0.785 nan 8.190 nan 0.000 0.447 148 S N -0.121 115.433 115.700 -0.242 0.000 2.402 148 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 148 S C 1.979 176.453 174.600 -0.210 0.000 1.021 148 S CA 1.315 59.404 58.200 -0.185 0.000 0.974 148 S CB -0.639 62.477 63.200 -0.141 0.000 0.800 148 S HN 0.484 nan 8.310 nan 0.000 0.484 149 L N 0.909 121.971 121.223 -0.268 0.000 2.012 149 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 149 L C 2.636 179.378 176.870 -0.212 0.000 1.073 149 L CA 1.611 56.273 54.840 -0.297 0.000 0.748 149 L CB -0.630 41.150 42.059 -0.464 0.000 0.891 149 L HN 0.310 nan 8.230 nan 0.000 0.431 150 I N -0.693 119.751 120.570 -0.210 0.000 2.286 150 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 150 I C 2.686 178.750 176.117 -0.088 0.000 1.115 150 I CA 1.241 62.467 61.300 -0.124 0.000 1.392 150 I CB -0.307 37.618 38.000 -0.125 0.000 1.065 150 I HN 0.225 nan 8.210 nan 0.000 0.418 151 R N 0.933 121.361 120.500 -0.121 0.000 2.062 151 R HA -0.012 4.327 4.340 -0.001 0.000 0.229 151 R C 2.531 178.738 176.300 -0.156 0.000 1.128 151 R CA 1.287 57.323 56.100 -0.106 0.000 0.960 151 R CB -0.615 29.623 30.300 -0.103 0.000 0.855 151 R HN 0.290 nan 8.270 nan 0.000 0.432 152 A N 0.728 123.403 122.820 -0.242 0.000 1.948 152 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 152 A C 1.219 178.430 177.584 -0.621 0.000 1.177 152 A CA 1.377 53.137 52.037 -0.462 0.000 0.636 152 A CB -0.473 18.163 19.000 -0.606 0.000 0.815 152 A HN 0.424 nan 8.150 nan 0.000 0.449 153 Y N -0.746 119.460 120.300 -0.157 0.000 2.531 153 Y HA 0.210 4.760 4.550 -0.001 0.000 0.249 153 Y C 0.828 176.685 175.900 -0.070 0.000 1.168 153 Y CA 0.256 58.285 58.100 -0.118 0.000 1.226 153 Y CB -0.347 37.980 38.460 -0.222 0.000 1.177 153 Y HN 0.183 nan 8.280 nan 0.000 0.527 154 T N 1.579 116.144 114.554 0.019 0.000 3.549 154 T HA -0.237 4.112 4.350 -0.001 0.000 0.398 154 T C -0.087 174.658 174.700 0.076 0.000 0.766 154 T CA 0.341 62.462 62.100 0.035 0.000 2.007 154 T CB -1.784 67.096 68.868 0.021 0.000 1.727 154 T HN 0.245 nan 8.240 nan 0.000 0.693 155 L N 1.342 122.618 121.223 0.088 0.000 2.385 155 L HA 0.166 4.505 4.340 -0.001 0.000 0.281 155 L C 1.794 178.776 176.870 0.187 0.000 1.106 155 L CA -0.105 54.801 54.840 0.111 0.000 0.856 155 L CB 0.571 42.682 42.059 0.086 0.000 1.186 155 L HN 0.399 nan 8.230 nan 0.000 0.453 156 Q N 2.401 122.262 119.800 0.102 0.000 2.435 156 Q HA -0.022 4.318 4.340 -0.001 0.000 0.207 156 Q C -0.211 175.727 176.000 -0.104 0.000 0.956 156 Q CA 0.418 56.288 55.803 0.112 0.000 0.917 156 Q CB 0.199 29.003 28.738 0.110 0.000 0.997 156 Q HN 0.865 nan 8.270 nan 0.000 0.497 157 N N -2.490 115.911 118.700 -0.498 0.000 3.356 157 N HA 0.002 4.741 4.740 -0.001 0.000 0.246 157 N C -0.354 174.480 175.510 -1.128 0.000 1.480 157 N CA -0.641 51.695 53.050 -1.190 0.000 0.877 157 N CB -0.148 38.025 38.487 -0.523 0.000 1.431 157 N HN -0.075 nan 8.380 nan 0.000 0.500 158 I N -0.368 119.642 120.570 -0.933 0.000 2.546 158 I HA 0.059 4.229 4.170 -0.001 0.000 0.255 158 I C 1.048 177.059 176.117 -0.176 0.000 1.163 158 I CA 0.818 61.836 61.300 -0.470 0.000 1.457 158 I CB -0.127 37.729 38.000 -0.240 0.000 1.092 158 I HN 0.540 nan 8.210 nan 0.000 0.434 159 F N 1.066 120.899 119.950 -0.196 0.000 2.075 159 F HA -0.290 4.237 4.527 -0.001 0.000 0.297 159 F C 2.213 178.023 175.800 0.017 0.000 1.113 159 F CA 1.268 59.280 58.000 0.021 0.000 1.218 159 F CB -0.322 38.684 39.000 0.011 0.000 0.984 159 F HN 0.126 nan 8.300 nan 0.000 0.472 160 D N 0.300 120.785 120.400 0.142 0.000 2.123 160 D HA -0.192 4.448 4.640 -0.001 0.000 0.196 160 D C 2.014 178.374 176.300 0.100 0.000 0.992 160 D CA 1.000 55.059 54.000 0.099 0.000 0.833 160 D CB -0.634 40.194 40.800 0.047 0.000 0.954 160 D HN 0.156 nan 8.370 nan 0.000 0.455 161 L N -0.271 120.968 121.223 0.027 0.000 2.056 161 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 161 L C 1.991 178.936 176.870 0.125 0.000 1.078 161 L CA 1.581 56.447 54.840 0.043 0.000 0.749 161 L CB -0.757 41.301 42.059 -0.002 0.000 0.901 161 L HN -0.028 nan 8.230 nan 0.000 0.433 162 Y N 0.497 120.842 120.300 0.075 0.000 2.128 162 Y HA -0.239 4.310 4.550 -0.001 0.000 0.284 162 Y C 2.566 178.481 175.900 0.025 0.000 1.154 162 Y CA 1.479 59.591 58.100 0.020 0.000 1.149 162 Y CB -0.993 37.412 38.460 -0.091 0.000 0.976 162 Y HN 0.298 nan 8.280 nan 0.000 0.505 163 D N -0.744 119.776 120.400 0.199 0.000 2.104 163 D HA -0.219 4.420 4.640 -0.001 0.000 0.194 163 D C 2.134 178.500 176.300 0.111 0.000 0.994 163 D CA 1.240 55.309 54.000 0.115 0.000 0.830 163 D CB -0.863 40.001 40.800 0.107 0.000 0.959 163 D HN 0.296 nan 8.370 nan 0.000 0.452 164 F N 1.214 121.166 119.950 0.003 0.000 2.202 164 F HA -0.186 4.340 4.527 -0.001 0.000 0.301 164 F C 2.034 177.825 175.800 -0.016 0.000 1.082 164 F CA 0.996 58.966 58.000 -0.050 0.000 1.313 164 F CB 0.019 38.950 39.000 -0.114 0.000 1.024 164 F HN -0.099 nan 8.300 nan 0.000 0.495 165 I N 0.032 120.739 120.570 0.227 0.000 2.353 165 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 165 I C 1.987 178.118 176.117 0.024 0.000 1.119 165 I CA 1.144 62.539 61.300 0.159 0.000 1.417 165 I CB -1.340 36.787 38.000 0.212 0.000 1.078 165 I HN 0.105 nan 8.210 nan 0.000 0.421 166 D N 1.009 121.416 120.400 0.013 0.000 2.133 166 D HA -0.212 4.428 4.640 -0.001 0.000 0.195 166 D C 2.131 178.381 176.300 -0.082 0.000 0.997 166 D CA 1.414 55.394 54.000 -0.033 0.000 0.840 166 D CB 0.062 40.843 40.800 -0.032 0.000 0.947 166 D HN 0.427 nan 8.370 nan 0.000 0.452 167 E N -0.289 119.822 120.200 -0.147 0.000 2.014 167 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 167 E C 1.151 177.605 176.600 -0.245 0.000 0.980 167 E CA 0.770 57.047 56.400 -0.205 0.000 0.807 167 E CB 0.070 29.610 29.700 -0.266 0.000 0.770 167 E HN 0.209 nan 8.360 nan 0.000 0.451 168 N N -0.532 117.928 118.700 -0.401 0.000 2.236 168 N HA 0.079 4.819 4.740 -0.001 0.000 0.196 168 N C 1.228 176.692 175.510 -0.076 0.000 1.114 168 N CA 0.352 53.203 53.050 -0.331 0.000 0.859 168 N CB 0.831 38.932 38.487 -0.643 0.000 0.982 168 N HN 0.112 nan 8.380 nan 0.000 0.493 169 G N 1.821 110.604 108.800 -0.028 0.000 2.556 169 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.220 169 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.220 169 G C 1.291 176.237 174.900 0.077 0.000 1.156 169 G CA 1.043 46.199 45.100 0.093 0.000 0.766 169 G HN 0.400 nan 8.290 nan 0.000 0.583 170 E N -0.247 119.948 120.200 -0.008 0.000 2.110 170 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 170 E C 2.703 179.257 176.600 -0.077 0.000 0.988 170 E CA 1.257 57.640 56.400 -0.028 0.000 0.804 170 E CB -0.418 29.254 29.700 -0.047 0.000 0.745 170 E HN 0.361 nan 8.360 nan 0.000 0.458 171 T N 0.612 115.057 114.554 -0.181 0.000 2.699 171 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 171 T C 1.164 175.617 174.700 -0.412 0.000 1.036 171 T CA 1.466 63.330 62.100 -0.393 0.000 1.147 171 T CB -0.289 68.143 68.868 -0.726 0.000 0.862 171 T HN 0.310 nan 8.240 nan 0.000 0.446 172 Y N -0.046 120.284 120.300 0.049 0.000 2.458 172 Y HA 0.441 4.990 4.550 -0.001 0.000 0.256 172 Y C 1.751 177.678 175.900 0.044 0.000 1.159 172 Y CA -0.259 57.879 58.100 0.062 0.000 1.261 172 Y CB 0.279 38.801 38.460 0.103 0.000 1.119 172 Y HN 0.284 nan 8.280 nan 0.000 0.524 173 G N 0.970 109.844 108.800 0.124 0.000 2.137 173 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.237 173 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.237 173 G C -0.362 174.594 174.900 0.092 0.000 1.002 173 G CA -0.109 45.041 45.100 0.084 0.000 0.702 173 G HN 0.269 nan 8.290 nan 0.000 0.515 174 L N 0.422 121.716 121.223 0.118 0.000 2.330 174 L HA 0.844 5.183 4.340 -0.001 0.000 0.271 174 L C 0.672 177.593 176.870 0.086 0.000 1.013 174 L CA -0.518 54.388 54.840 0.111 0.000 0.816 174 L CB 2.271 44.419 42.059 0.149 0.000 1.287 174 L HN 0.314 nan 8.230 nan 0.000 0.435 175 T N -2.009 112.589 114.554 0.073 0.000 2.865 175 T HA 0.434 4.783 4.350 -0.001 0.000 0.294 175 T C 1.103 175.847 174.700 0.072 0.000 1.119 175 T CA -0.833 61.299 62.100 0.053 0.000 1.007 175 T CB 1.714 70.596 68.868 0.023 0.000 1.225 175 T HN 0.170 nan 8.240 nan 0.000 0.515 176 I N 1.406 122.000 120.570 0.040 0.000 2.069 176 I HA -0.184 3.985 4.170 -0.001 0.000 0.237 176 I C 2.244 178.385 176.117 0.040 0.000 1.053 176 I CA 1.595 62.910 61.300 0.026 0.000 1.311 176 I CB -1.684 36.238 38.000 -0.130 0.000 1.030 176 I HN 0.624 nan 8.210 nan 0.000 0.398 177 N N 0.666 119.363 118.700 -0.006 0.000 2.205 177 N HA -0.177 4.562 4.740 -0.001 0.000 0.186 177 N C 1.746 177.274 175.510 0.031 0.000 1.015 177 N CA 0.908 53.958 53.050 0.000 0.000 0.862 177 N CB -0.433 38.036 38.487 -0.030 0.000 0.986 177 N HN 0.209 nan 8.380 nan 0.000 0.429 178 L N 0.269 121.517 121.223 0.042 0.000 2.095 178 L HA 0.033 4.372 4.340 -0.001 0.000 0.204 178 L C 2.057 178.974 176.870 0.078 0.000 1.080 178 L CA 0.851 55.721 54.840 0.050 0.000 0.759 178 L CB -0.619 41.468 42.059 0.047 0.000 0.914 178 L HN -0.102 nan 8.230 nan 0.000 0.439 179 V N 0.370 120.350 119.914 0.110 0.000 2.287 179 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 179 V C 2.338 178.518 176.094 0.144 0.000 1.053 179 V CA 1.909 64.291 62.300 0.136 0.000 1.027 179 V CB -0.802 31.139 31.823 0.196 0.000 0.646 179 V HN 0.507 nan 8.190 nan 0.000 0.447 180 N N 0.049 118.847 118.700 0.164 0.000 2.094 180 N HA -0.231 4.509 4.740 -0.001 0.000 0.191 180 N C 1.887 177.450 175.510 0.087 0.000 1.023 180 N CA 1.817 54.950 53.050 0.139 0.000 0.857 180 N CB -0.365 38.189 38.487 0.111 0.000 1.013 180 N HN 0.691 nan 8.380 nan 0.000 0.426 181 E N 0.348 120.587 120.200 0.065 0.000 2.208 181 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 181 E C 1.578 178.207 176.600 0.048 0.000 0.988 181 E CA 0.392 56.817 56.400 0.043 0.000 0.828 181 E CB 0.267 29.983 29.700 0.026 0.000 0.763 181 E HN 0.043 nan 8.360 nan 0.000 0.478 182 V N 2.082 122.039 119.914 0.071 0.000 2.346 182 V HA -0.181 3.938 4.120 -0.001 0.000 0.244 182 V C 2.352 178.507 176.094 0.102 0.000 1.037 182 V CA 1.605 63.959 62.300 0.088 0.000 1.029 182 V CB -0.331 31.558 31.823 0.111 0.000 0.663 182 V HN 0.482 nan 8.190 nan 0.000 0.454 183 I N -0.645 119.998 120.570 0.121 0.000 3.564 183 I HA 0.321 4.491 4.170 -0.001 0.000 0.294 183 I C 1.129 177.276 176.117 0.050 0.000 1.289 183 I CA 0.015 61.388 61.300 0.121 0.000 1.325 183 I CB -0.606 37.486 38.000 0.152 0.000 1.039 183 I HN 0.126 nan 8.210 nan 0.000 0.474 184 A N 1.800 124.644 122.820 0.040 0.000 2.561 184 A HA 0.355 4.675 4.320 -0.001 0.000 0.234 184 A C 1.592 179.167 177.584 -0.014 0.000 1.055 184 A CA 0.797 52.847 52.037 0.022 0.000 0.756 184 A CB -0.586 18.427 19.000 0.021 0.000 0.986 184 A HN 1.121 nan 8.150 nan 0.000 0.505 185 G N 1.226 110.022 108.800 -0.007 0.000 2.168 185 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.263 185 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.263 185 G C 0.453 175.324 174.900 -0.048 0.000 0.977 185 G CA 0.905 45.990 45.100 -0.025 0.000 0.659 185 G HN 0.866 nan 8.290 nan 0.000 0.533 186 K N -0.116 120.257 120.400 -0.046 0.000 2.644 186 K HA 0.158 4.477 4.320 -0.001 0.000 0.198 186 K C 1.911 178.540 176.600 0.048 0.000 1.113 186 K CA 0.616 56.861 56.287 -0.069 0.000 1.073 186 K CB 0.522 32.831 32.500 -0.318 0.000 0.811 186 K HN 0.399 nan 8.250 nan 0.000 0.508 187 T N -2.571 112.019 114.554 0.060 0.000 2.951 187 T HA -0.074 4.276 4.350 -0.001 0.000 0.268 187 T C 2.032 176.790 174.700 0.097 0.000 1.073 187 T CA 1.268 63.422 62.100 0.092 0.000 1.134 187 T CB -0.178 68.740 68.868 0.084 0.000 0.884 187 T HN 0.237 nan 8.240 nan 0.000 0.479 188 G N 0.423 109.270 108.800 0.078 0.000 2.440 188 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.218 188 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.218 188 G C 1.219 176.170 174.900 0.085 0.000 1.154 188 G CA 0.583 45.718 45.100 0.059 0.000 0.767 188 G HN 0.447 nan 8.290 nan 0.000 0.552 189 F N 0.971 120.908 119.950 -0.022 0.000 2.146 189 F HA 0.068 4.595 4.527 -0.001 0.000 0.298 189 F C 2.720 178.506 175.800 -0.023 0.000 1.096 189 F CA 0.882 58.884 58.000 0.004 0.000 1.275 189 F CB -0.083 38.931 39.000 0.024 0.000 1.008 189 F HN -0.020 nan 8.300 nan 0.000 0.480 190 M N 0.145 119.884 119.600 0.233 0.000 2.108 190 M HA -0.236 4.243 4.480 -0.001 0.000 0.261 190 M C 2.224 178.408 176.300 -0.195 0.000 1.066 190 M CA 1.775 57.017 55.300 -0.096 0.000 1.107 190 M CB -1.305 31.276 32.600 -0.031 0.000 1.356 190 M HN 0.109 nan 8.290 nan 0.000 0.406 191 K N 0.685 121.100 120.400 0.025 0.000 2.148 191 K HA -0.038 4.281 4.320 -0.001 0.000 0.204 191 K C 1.867 178.486 176.600 0.031 0.000 1.050 191 K CA 0.899 57.234 56.287 0.080 0.000 0.942 191 K CB -0.197 32.353 32.500 0.083 0.000 0.724 191 K HN 0.247 nan 8.250 nan 0.000 0.446 192 L N 0.559 121.777 121.223 -0.009 0.000 2.012 192 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 192 L C 2.374 179.231 176.870 -0.020 0.000 1.073 192 L CA 1.573 56.392 54.840 -0.036 0.000 0.748 192 L CB -0.803 41.180 42.059 -0.127 0.000 0.891 192 L HN 0.272 nan 8.230 nan 0.000 0.431 193 L N -1.144 120.044 121.223 -0.059 0.000 1.994 193 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 193 L C 2.640 179.475 176.870 -0.059 0.000 1.071 193 L CA 1.394 56.164 54.840 -0.118 0.000 0.745 193 L CB -0.675 41.223 42.059 -0.268 0.000 0.892 193 L HN 0.067 nan 8.230 nan 0.000 0.431 194 F N 0.169 120.152 119.950 0.055 0.000 2.134 194 F HA -0.221 4.305 4.527 -0.001 0.000 0.299 194 F C 2.391 178.235 175.800 0.074 0.000 1.097 194 F CA 0.944 58.974 58.000 0.050 0.000 1.264 194 F CB -1.034 37.985 39.000 0.031 0.000 1.001 194 F HN 0.126 nan 8.300 nan 0.000 0.479 195 D N 0.089 120.618 120.400 0.216 0.000 2.116 195 D HA -0.158 4.481 4.640 -0.001 0.000 0.193 195 D C 2.560 178.963 176.300 0.171 0.000 0.998 195 D CA 1.620 55.711 54.000 0.152 0.000 0.836 195 D CB -0.938 39.907 40.800 0.075 0.000 0.951 195 D HN 0.327 nan 8.370 nan 0.000 0.449 196 G N 0.660 109.529 108.800 0.114 0.000 2.433 196 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 196 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 196 G C 1.743 176.702 174.900 0.099 0.000 1.186 196 G CA 1.585 46.734 45.100 0.081 0.000 0.779 196 G HN 0.413 nan 8.290 nan 0.000 0.543 197 A N 0.059 122.955 122.820 0.128 0.000 1.883 197 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 197 A C 2.221 179.883 177.584 0.129 0.000 1.186 197 A CA 1.914 54.025 52.037 0.124 0.000 0.624 197 A CB -0.846 18.262 19.000 0.179 0.000 0.822 197 A HN 0.521 nan 8.150 nan 0.000 0.444 198 Y N 1.284 121.625 120.300 0.069 0.000 2.097 198 Y HA -0.322 4.227 4.550 -0.001 0.000 0.282 198 Y C 2.732 178.648 175.900 0.026 0.000 1.152 198 Y CA 2.648 60.774 58.100 0.042 0.000 1.136 198 Y CB -0.330 38.156 38.460 0.042 0.000 0.975 198 Y HN 0.608 nan 8.280 nan 0.000 0.498 199 Q N -0.686 119.179 119.800 0.109 0.000 2.389 199 Q HA -0.078 4.262 4.340 -0.001 0.000 0.204 199 Q C 2.040 178.012 176.000 -0.047 0.000 0.944 199 Q CA 0.820 56.624 55.803 0.002 0.000 0.908 199 Q CB -0.208 28.600 28.738 0.116 0.000 1.002 199 Q HN 0.258 nan 8.270 nan 0.000 0.493 200 R N 2.296 122.781 120.500 -0.025 0.000 2.062 200 R HA -0.102 4.238 4.340 -0.001 0.000 0.231 200 R C 2.382 178.644 176.300 -0.064 0.000 1.136 200 R CA 2.236 58.317 56.100 -0.031 0.000 0.948 200 R CB -0.878 29.416 30.300 -0.011 0.000 0.845 200 R HN 0.406 nan 8.270 nan 0.000 0.430 201 S N -0.382 115.264 115.700 -0.089 0.000 2.440 201 S HA -0.137 4.333 4.470 -0.001 0.000 0.238 201 S C 1.787 176.302 174.600 -0.141 0.000 1.010 201 S CA 1.341 59.477 58.200 -0.106 0.000 0.972 201 S CB -0.191 62.937 63.200 -0.120 0.000 0.774 201 S HN 0.372 nan 8.310 nan 0.000 0.501 202 K N 0.742 121.030 120.400 -0.187 0.000 2.426 202 K HA 0.219 4.539 4.320 -0.001 0.000 0.193 202 K C 2.230 178.774 176.600 -0.094 0.000 1.028 202 K CA 0.144 56.327 56.287 -0.173 0.000 1.047 202 K CB 0.045 32.402 32.500 -0.238 0.000 0.821 202 K HN 0.469 nan 8.250 nan 0.000 0.513 203 R N -0.196 120.261 120.500 -0.072 0.000 2.290 203 R HA 0.084 4.423 4.340 -0.001 0.000 0.197 203 R C 0.604 176.882 176.300 -0.037 0.000 0.913 203 R CA 0.183 56.256 56.100 -0.044 0.000 1.040 203 R CB 0.329 30.609 30.300 -0.034 0.000 0.992 203 R HN 0.089 nan 8.270 nan 0.000 0.500 204 G N 0.000 108.774 108.800 -0.043 0.000 5.446 204 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 204 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 204 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925