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 2fxr_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.128 176.117 0.019 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 17 V N 3.479 123.402 119.914 0.016 0.000 2.398 17 V HA 0.701 4.820 4.120 -0.000 0.000 0.286 17 V C 0.996 177.096 176.094 0.010 0.000 1.026 17 V CA 0.248 62.558 62.300 0.017 0.000 0.868 17 V CB 1.254 33.085 31.823 0.013 0.000 0.982 17 V HN 1.161 nan 8.190 nan 0.000 0.443 18 G N 3.539 112.348 108.800 0.015 0.000 2.198 18 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.257 18 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.257 18 G C 0.437 175.349 174.900 0.020 0.000 1.042 18 G CA 0.337 45.445 45.100 0.012 0.000 0.791 18 G HN 1.297 nan 8.290 nan 0.000 0.502 19 G N -1.544 107.277 108.800 0.034 0.000 2.940 19 G HA2 0.739 4.699 3.960 -0.000 0.000 0.164 19 G HA3 0.739 4.699 3.960 -0.000 0.000 0.164 19 G C -0.312 174.632 174.900 0.073 0.000 1.326 19 G CA 0.295 45.433 45.100 0.063 0.000 1.020 19 G HN 0.682 nan 8.290 nan 0.000 0.586 20 Q N -1.505 118.351 119.800 0.093 0.000 2.534 20 Q HA 0.380 4.719 4.340 -0.000 0.000 0.290 20 Q C -1.162 174.874 176.000 0.059 0.000 0.991 20 Q CA -0.653 55.197 55.803 0.078 0.000 0.783 20 Q CB 2.040 30.839 28.738 0.101 0.000 1.470 20 Q HN 0.592 nan 8.270 nan 0.000 0.406 21 E N 0.316 120.539 120.200 0.038 0.000 2.392 21 E HA 0.462 4.811 4.350 -0.000 0.000 0.264 21 E C -1.048 175.556 176.600 0.007 0.000 1.024 21 E CA -0.012 56.394 56.400 0.010 0.000 0.903 21 E CB 0.700 30.409 29.700 0.015 0.000 0.963 21 E HN 0.577 nan 8.360 nan 0.000 0.432 22 A N 5.443 128.253 122.820 -0.018 0.000 2.327 22 A HA 0.438 4.757 4.320 -0.000 0.000 0.283 22 A C -2.321 175.215 177.584 -0.080 0.000 1.127 22 A CA -1.446 50.586 52.037 -0.010 0.000 0.810 22 A CB 0.463 19.517 19.000 0.090 0.000 1.066 22 A HN 0.484 nan 8.150 nan 0.000 0.492 23 P HA 0.161 nan 4.420 nan 0.000 0.272 23 P C 0.490 177.687 177.300 -0.170 0.000 1.230 23 P CA -0.298 62.711 63.100 -0.151 0.000 0.788 23 P CB 0.497 32.076 31.700 -0.201 0.000 0.949 24 R N 0.738 121.186 120.500 -0.088 0.000 2.152 24 R HA -0.073 4.266 4.340 -0.000 0.000 0.232 24 R C 1.624 177.880 176.300 -0.074 0.000 1.117 24 R CA 1.709 57.799 56.100 -0.017 0.000 0.981 24 R CB -0.646 29.699 30.300 0.074 0.000 0.870 24 R HN 0.556 nan 8.270 nan 0.000 0.451 25 S N 0.080 115.680 115.700 -0.167 0.000 2.593 25 S HA 0.118 4.588 4.470 -0.000 0.000 0.217 25 S C 0.408 174.732 174.600 -0.461 0.000 0.966 25 S CA -0.208 57.860 58.200 -0.220 0.000 0.914 25 S CB 0.198 63.301 63.200 -0.162 0.000 0.776 25 S HN 0.085 nan 8.310 nan 0.000 0.523 26 K N 0.406 120.402 120.400 -0.675 0.000 2.156 26 K HA 0.375 4.694 4.320 -0.000 0.000 0.250 26 K C -1.060 174.807 176.600 -1.222 0.000 0.955 26 K CA -0.884 54.666 56.287 -1.227 0.000 0.855 26 K CB 0.820 32.257 32.500 -1.772 0.000 1.101 26 K HN 0.437 nan 8.250 nan 0.000 0.434 27 W N 0.031 120.688 121.300 -1.071 0.000 5.432 27 W HA -0.099 4.561 4.660 -0.001 0.000 0.413 27 W C -2.002 173.708 176.519 -1.349 0.000 1.618 27 W CA -0.880 55.586 57.345 -1.466 0.000 0.942 27 W CB -1.672 27.255 29.460 -0.888 0.000 2.830 27 W HN 0.548 nan 8.180 nan 0.000 1.362 28 P HA -0.176 nan 4.420 nan 0.000 0.226 28 P C 1.284 178.269 177.300 -0.526 0.000 1.153 28 P CA 2.164 64.766 63.100 -0.831 0.000 0.777 28 P CB -0.185 30.931 31.700 -0.974 0.000 0.794 29 W N -1.117 120.062 121.300 -0.202 0.000 2.942 29 W HA 0.301 4.961 4.660 -0.001 0.000 0.263 29 W C 0.516 177.014 176.519 -0.036 0.000 1.296 29 W CA -0.327 56.962 57.345 -0.093 0.000 1.504 29 W CB -1.565 27.865 29.460 -0.051 0.000 1.096 29 W HN -0.187 nan 8.180 nan 0.000 0.639 30 Q N 3.018 122.787 119.800 -0.052 0.000 2.274 30 Q HA 0.288 4.628 4.340 -0.000 0.000 0.280 30 Q C -0.159 175.921 176.000 0.133 0.000 1.047 30 Q CA 0.145 55.976 55.803 0.048 0.000 0.907 30 Q CB 0.874 29.517 28.738 -0.158 0.000 1.171 30 Q HN 0.293 nan 8.270 nan 0.000 0.381 31 V N 0.547 120.586 119.914 0.208 0.000 3.158 31 V HA 0.902 5.022 4.120 -0.000 0.000 0.311 31 V C -0.853 175.426 176.094 0.310 0.000 1.181 31 V CA -0.611 61.822 62.300 0.222 0.000 1.054 31 V CB 2.130 34.024 31.823 0.118 0.000 1.085 31 V HN 0.697 nan 8.190 nan 0.000 0.446 32 S N 1.077 116.856 115.700 0.132 0.000 2.532 32 S HA 0.742 5.212 4.470 -0.000 0.000 0.299 32 S C -0.963 173.590 174.600 -0.079 0.000 1.105 32 S CA -0.729 57.510 58.200 0.064 0.000 1.018 32 S CB 0.957 63.990 63.200 -0.278 0.000 1.021 32 S HN 0.822 nan 8.310 nan 0.000 0.483 33 L N 5.203 126.264 121.223 -0.271 0.000 2.289 33 L HA 0.649 4.989 4.340 -0.000 0.000 0.285 33 L C 0.201 176.853 176.870 -0.364 0.000 1.049 33 L CA -0.893 53.708 54.840 -0.398 0.000 0.804 33 L CB 0.933 42.537 42.059 -0.759 0.000 1.195 33 L HN 0.502 nan 8.230 nan 0.000 0.428 34 R N 2.552 123.120 120.500 0.112 0.000 2.637 34 R HA 0.620 4.959 4.340 -0.000 0.000 0.291 34 R C -0.971 175.737 176.300 0.679 0.000 0.963 34 R CA -0.821 55.518 56.100 0.398 0.000 0.901 34 R CB 2.603 33.147 30.300 0.405 0.000 1.160 34 R HN 0.351 nan 8.270 nan 0.000 0.457 35 V N 2.275 122.519 119.914 0.550 0.000 2.555 35 V HA 0.229 4.348 4.120 -0.000 0.000 0.302 35 V C -0.613 175.455 176.094 -0.044 0.000 1.038 35 V CA -0.857 61.581 62.300 0.230 0.000 0.887 35 V CB 1.491 33.240 31.823 -0.124 0.000 0.991 35 V HN 0.783 nan 8.190 nan 0.000 0.434 36 H N 6.423 125.217 119.070 -0.460 0.000 3.091 36 H HA 0.236 4.792 4.556 -0.000 0.000 0.289 36 H C -0.083 174.872 175.328 -0.621 0.000 0.995 36 H CA 0.547 55.952 56.048 -1.072 0.000 1.461 36 H CB -0.211 28.959 29.762 -0.987 0.000 1.510 36 H HN 0.703 nan 8.280 nan 0.000 0.546 37 Y N 1.739 121.863 120.300 -0.293 0.000 3.133 37 Y HA -0.223 4.327 4.550 -0.001 0.000 0.351 37 Y C -0.251 175.536 175.900 -0.188 0.000 1.271 37 Y CA -0.644 57.345 58.100 -0.186 0.000 1.471 37 Y CB -0.017 38.382 38.460 -0.101 0.000 1.282 37 Y HN 0.615 nan 8.280 nan 0.000 0.656 38 W N 4.039 125.426 121.300 0.145 0.000 2.351 38 W HA 0.292 4.951 4.660 -0.000 0.000 0.421 38 W C 0.291 176.926 176.519 0.194 0.000 1.000 38 W CA -0.429 56.987 57.345 0.118 0.000 1.610 38 W CB 0.113 29.684 29.460 0.184 0.000 1.700 38 W HN 0.474 nan 8.180 nan 0.000 0.351 39 M N 2.802 122.423 119.600 0.035 0.000 2.235 39 M HA 0.143 4.622 4.480 -0.000 0.000 0.351 39 M C 0.170 176.649 176.300 0.297 0.000 1.178 39 M CA -0.553 54.809 55.300 0.104 0.000 1.143 39 M CB 0.601 32.971 32.600 -0.383 0.000 1.530 39 M HN 0.377 nan 8.290 nan 0.000 0.461 40 H N 4.463 123.668 119.070 0.224 0.000 2.819 40 H HA 0.209 4.764 4.556 -0.001 0.000 0.303 40 H C -0.340 175.041 175.328 0.088 0.000 1.058 40 H CA 0.293 56.347 56.048 0.010 0.000 1.471 40 H CB 0.333 29.984 29.762 -0.184 0.000 1.480 40 H HN 0.599 nan 8.280 nan 0.000 0.517 41 F N 1.077 120.764 119.950 -0.439 0.000 2.778 41 F HA 0.425 4.952 4.527 -0.000 0.000 0.314 41 F C -0.241 175.327 175.800 -0.387 0.000 1.073 41 F CA -0.667 57.157 58.000 -0.293 0.000 1.218 41 F CB 0.036 38.951 39.000 -0.141 0.000 1.037 41 F HN 0.427 nan 8.300 nan 0.000 0.594 42 c N 0.483 118.284 118.600 -1.332 0.000 3.318 42 c HA 0.807 5.377 4.570 -0.000 0.000 0.322 42 c C 0.594 174.372 174.090 -0.521 0.000 1.398 42 c CA -0.485 55.395 56.329 -0.748 0.000 1.339 42 c CB 1.230 43.409 42.510 -0.551 0.000 1.668 42 c HN 0.673 nan 8.230 nan 0.000 0.462 43 G N -0.308 108.416 108.800 -0.127 0.000 2.521 43 G HA2 0.807 4.767 3.960 -0.000 0.000 0.323 43 G HA3 0.807 4.767 3.960 -0.000 0.000 0.323 43 G C -0.333 174.568 174.900 0.002 0.000 1.211 43 G CA 0.226 45.371 45.100 0.075 0.000 0.979 43 G HN 1.392 nan 8.290 nan 0.000 0.490 44 G N -1.510 107.334 108.800 0.073 0.000 2.548 44 G HA2 0.685 4.645 3.960 -0.000 0.000 0.301 44 G HA3 0.685 4.645 3.960 -0.000 0.000 0.301 44 G C -0.994 173.977 174.900 0.118 0.000 1.349 44 G CA 0.336 45.474 45.100 0.063 0.000 0.792 44 G HN 1.621 nan 8.290 nan 0.000 0.481 45 S N -1.258 114.518 115.700 0.126 0.000 2.536 45 S HA 0.611 5.081 4.470 -0.000 0.000 0.271 45 S C -1.403 173.302 174.600 0.175 0.000 1.134 45 S CA -0.657 57.652 58.200 0.182 0.000 0.897 45 S CB 1.881 65.169 63.200 0.147 0.000 1.094 45 S HN 1.203 nan 8.310 nan 0.000 0.473 46 L N 3.555 124.907 121.223 0.216 0.000 2.278 46 L HA 0.528 4.867 4.340 -0.000 0.000 0.287 46 L C 0.658 177.657 176.870 0.215 0.000 1.072 46 L CA -0.293 54.670 54.840 0.205 0.000 0.819 46 L CB 0.291 42.462 42.059 0.186 0.000 1.176 46 L HN 0.847 nan 8.230 nan 0.000 0.435 47 I N 0.980 121.686 120.570 0.226 0.000 4.057 47 I HA 0.392 4.562 4.170 -0.000 0.000 0.334 47 I C -0.062 176.233 176.117 0.298 0.000 1.308 47 I CA -0.367 61.060 61.300 0.211 0.000 1.125 47 I CB -0.081 38.017 38.000 0.163 0.000 1.034 47 I HN 0.684 nan 8.210 nan 0.000 0.401 48 H N -0.032 119.171 119.070 0.223 0.000 3.094 48 H HA 0.291 4.847 4.556 -0.001 0.000 0.335 48 H C -2.663 172.798 175.328 0.223 0.000 1.254 48 H CA -0.865 55.327 56.048 0.241 0.000 1.240 48 H CB 1.880 31.844 29.762 0.336 0.000 1.936 48 H HN -0.355 nan 8.280 nan 0.000 0.536 49 P HA -0.161 nan 4.420 nan 0.000 0.219 49 P C 0.427 177.834 177.300 0.178 0.000 1.144 49 P CA 1.519 64.638 63.100 0.032 0.000 0.806 49 P CB 0.240 31.876 31.700 -0.106 0.000 0.771 50 Q N -4.040 116.037 119.800 0.461 0.000 2.164 50 Q HA 0.096 4.435 4.340 -0.000 0.000 0.226 50 Q C -0.608 175.243 176.000 -0.248 0.000 0.813 50 Q CA -0.141 55.713 55.803 0.085 0.000 0.978 50 Q CB 0.490 29.223 28.738 -0.008 0.000 1.149 50 Q HN 0.244 nan 8.270 nan 0.000 0.489 51 W N 0.042 121.448 121.300 0.176 0.000 2.819 51 W HA 0.561 5.220 4.660 -0.001 0.000 0.337 51 W C -0.772 175.800 176.519 0.088 0.000 1.077 51 W CA -0.647 56.749 57.345 0.084 0.000 1.226 51 W CB 1.399 30.878 29.460 0.033 0.000 1.419 51 W HN -0.378 nan 8.180 nan 0.000 0.502 52 V N 4.001 124.085 119.914 0.284 0.000 2.588 52 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 52 V C -0.932 175.272 176.094 0.184 0.000 1.042 52 V CA -1.045 61.369 62.300 0.190 0.000 0.877 52 V CB 1.603 33.490 31.823 0.107 0.000 0.996 52 V HN 0.390 nan 8.190 nan 0.000 0.425 53 L N 4.693 126.006 121.223 0.149 0.000 2.307 53 L HA 0.881 5.220 4.340 -0.000 0.000 0.282 53 L C 0.014 176.929 176.870 0.075 0.000 1.051 53 L CA 1.068 55.981 54.840 0.121 0.000 0.804 53 L CB 1.737 43.859 42.059 0.105 0.000 1.197 53 L HN 0.868 nan 8.230 nan 0.000 0.431 54 T N 2.912 117.494 114.554 0.046 0.000 2.665 54 T HA 0.766 5.116 4.350 -0.000 0.000 0.303 54 T C -1.305 173.347 174.700 -0.079 0.000 1.334 54 T CA -0.086 62.004 62.100 -0.018 0.000 1.011 54 T CB 0.974 69.821 68.868 -0.035 0.000 1.573 54 T HN 0.898 nan 8.240 nan 0.000 0.492 55 A N 0.704 123.423 122.820 -0.168 0.000 2.354 55 A HA 0.688 5.008 4.320 -0.000 0.000 0.269 55 A C 1.525 178.873 177.584 -0.394 0.000 1.109 55 A CA 0.333 52.201 52.037 -0.282 0.000 0.800 55 A CB 0.091 18.848 19.000 -0.406 0.000 1.045 55 A HN 1.247 nan 8.150 nan 0.000 0.489 56 A N 1.206 123.696 122.820 -0.550 0.000 1.969 56 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 56 A C 1.793 178.825 177.584 -0.919 0.000 1.169 56 A CA 1.704 53.244 52.037 -0.827 0.000 0.635 56 A CB -0.944 17.260 19.000 -1.327 0.000 0.810 56 A HN 1.088 nan 8.150 nan 0.000 0.445 57 H N -1.937 116.687 119.070 -0.742 0.000 2.524 57 H HA -0.072 4.484 4.556 -0.000 0.000 0.282 57 H C 1.876 177.179 175.328 -0.042 0.000 1.016 57 H CA 1.321 57.256 56.048 -0.187 0.000 1.270 57 H CB -0.669 29.143 29.762 0.084 0.000 1.394 57 H HN 0.412 nan 8.280 nan 0.000 0.568 58 c N 1.544 119.899 118.600 -0.408 0.000 2.440 58 c HA 0.040 4.610 4.570 -0.000 0.000 0.278 58 c C 1.624 175.755 174.090 0.068 0.000 1.295 58 c CA 0.605 56.874 56.329 -0.101 0.000 1.738 58 c CB -0.534 41.912 42.510 -0.106 0.000 1.987 58 c HN 0.549 nan 8.230 nan 0.000 0.492 59 V N -1.823 118.084 119.914 -0.013 0.000 3.019 59 V HA 0.477 4.596 4.120 -0.000 0.000 0.317 59 V C -0.340 175.758 176.094 0.006 0.000 1.094 59 V CA -0.959 61.345 62.300 0.006 0.000 1.000 59 V CB 0.787 32.631 31.823 0.034 0.000 1.060 59 V HN 0.187 nan 8.190 nan 0.000 0.443 60 D N 0.816 121.214 120.400 -0.004 0.000 4.723 60 D HA -0.152 4.488 4.640 -0.000 0.000 0.184 60 D C 1.103 177.414 176.300 0.017 0.000 1.137 60 D CA 0.963 54.965 54.000 0.004 0.000 0.724 60 D CB 0.328 41.127 40.800 -0.002 0.000 1.242 60 D HN 0.661 nan 8.370 nan 0.000 0.678 61 L N 4.184 125.419 121.223 0.020 0.000 2.042 61 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 61 L C 2.662 179.562 176.870 0.050 0.000 1.076 61 L CA 1.615 56.473 54.840 0.029 0.000 0.749 61 L CB -0.496 41.571 42.059 0.013 0.000 0.893 61 L HN 0.559 nan 8.230 nan 0.000 0.432 62 A N 0.040 122.884 122.820 0.041 0.000 1.986 62 A HA -0.203 4.116 4.320 -0.000 0.000 0.220 62 A C 2.342 180.009 177.584 0.138 0.000 1.171 62 A CA 1.777 53.849 52.037 0.058 0.000 0.640 62 A CB -0.662 18.351 19.000 0.022 0.000 0.811 62 A HN 0.435 nan 8.150 nan 0.000 0.451 63 A N -1.866 121.020 122.820 0.111 0.000 2.235 63 A HA 0.431 4.751 4.320 -0.000 0.000 0.208 63 A C 0.631 178.404 177.584 0.315 0.000 1.172 63 A CA 0.435 52.559 52.037 0.145 0.000 0.786 63 A CB -0.394 18.627 19.000 0.035 0.000 0.804 63 A HN 0.598 nan 8.150 nan 0.000 0.479 64 L N -0.192 121.212 121.223 0.302 0.000 2.346 64 L HA 0.700 5.039 4.340 -0.000 0.000 0.274 64 L C -0.524 176.481 176.870 0.224 0.000 1.007 64 L CA -0.481 54.550 54.840 0.318 0.000 0.818 64 L CB 1.463 43.633 42.059 0.184 0.000 1.284 64 L HN 0.149 nan 8.230 nan 0.000 0.424 65 R N 2.795 123.409 120.500 0.190 0.000 2.739 65 R HA 0.681 5.021 4.340 -0.000 0.000 0.271 65 R C -1.867 174.422 176.300 -0.018 0.000 1.010 65 R CA -0.837 55.219 56.100 -0.074 0.000 0.897 65 R CB 2.158 32.162 30.300 -0.492 0.000 1.236 65 R HN 0.480 nan 8.270 nan 0.000 0.466 66 V N 1.942 121.809 119.914 -0.079 0.000 2.540 66 V HA 0.390 4.510 4.120 -0.000 0.000 0.302 66 V C -1.184 174.861 176.094 -0.082 0.000 1.035 66 V CA -0.526 61.739 62.300 -0.057 0.000 0.873 66 V CB 1.969 33.770 31.823 -0.035 0.000 0.992 66 V HN 0.757 nan 8.190 nan 0.000 0.428 67 Q N 5.269 125.023 119.800 -0.077 0.000 2.316 67 Q HA 0.569 4.909 4.340 -0.000 0.000 0.264 67 Q C -1.258 174.717 176.000 -0.041 0.000 0.987 67 Q CA -0.375 55.376 55.803 -0.087 0.000 0.852 67 Q CB 1.716 30.366 28.738 -0.146 0.000 1.287 67 Q HN 0.702 nan 8.270 nan 0.000 0.448 68 L N 2.313 123.525 121.223 -0.018 0.000 2.479 68 L HA 0.388 4.728 4.340 -0.000 0.000 0.248 68 L C 0.580 177.475 176.870 0.042 0.000 1.205 68 L CA 0.088 54.939 54.840 0.019 0.000 0.817 68 L CB 0.166 42.236 42.059 0.018 0.000 1.162 68 L HN 0.791 nan 8.230 nan 0.000 0.486 69 R N 1.383 121.907 120.500 0.041 0.000 2.478 69 R HA -0.067 4.273 4.340 -0.000 0.000 0.281 69 R C -0.498 175.863 176.300 0.100 0.000 0.939 69 R CA 0.772 56.902 56.100 0.050 0.000 1.120 69 R CB 0.052 30.253 30.300 -0.165 0.000 0.885 69 R HN 0.605 nan 8.270 nan 0.000 0.415 70 E N 2.155 122.483 120.200 0.213 0.000 2.331 70 E HA 0.005 4.355 4.350 -0.000 0.000 0.275 70 E C -0.388 176.388 176.600 0.293 0.000 0.895 70 E CA -0.544 55.979 56.400 0.206 0.000 0.753 70 E CB 1.894 31.628 29.700 0.058 0.000 1.216 70 E HN 0.522 nan 8.360 nan 0.000 0.434 71 Q N 1.170 121.117 119.800 0.244 0.000 2.123 71 Q HA -0.003 4.337 4.340 -0.000 0.000 0.199 71 Q C -0.518 175.452 176.000 -0.049 0.000 0.966 71 Q CA 1.689 57.568 55.803 0.126 0.000 0.845 71 Q CB 0.213 29.068 28.738 0.196 0.000 0.907 71 Q HN 0.442 nan 8.270 nan 0.000 0.439 72 H N -0.904 118.337 119.070 0.284 0.000 2.924 72 H HA 0.353 4.909 4.556 -0.000 0.000 0.333 72 H C -1.051 174.361 175.328 0.140 0.000 0.979 72 H CA -0.632 55.570 56.048 0.256 0.000 1.326 72 H CB 1.024 30.878 29.762 0.153 0.000 1.600 72 H HN 0.048 nan 8.280 nan 0.000 0.520 73 L N 4.082 125.302 121.223 -0.005 0.000 2.615 73 L HA -0.228 4.112 4.340 -0.000 0.000 0.284 73 L C 0.303 177.084 176.870 -0.148 0.000 1.237 73 L CA 0.863 55.382 54.840 -0.535 0.000 0.905 73 L CB -0.086 41.295 42.059 -1.129 0.000 1.149 73 L HN 0.954 nan 8.230 nan 0.000 0.499 74 Y N 0.608 120.919 120.300 0.018 0.000 4.167 74 Y HA -0.380 4.170 4.550 -0.000 0.000 0.343 74 Y C 0.566 176.576 175.900 0.182 0.000 1.160 74 Y CA 1.092 59.250 58.100 0.096 0.000 1.963 74 Y CB -2.174 36.341 38.460 0.092 0.000 0.922 74 Y HN 0.575 nan 8.280 nan 0.000 0.443 80 D N 1.955 122.357 120.400 0.002 0.000 2.424 80 D HA 0.093 4.733 4.640 -0.000 0.000 0.244 80 D C 0.414 176.692 176.300 -0.036 0.000 1.134 80 D CA 0.666 54.660 54.000 -0.010 0.000 0.881 80 D CB 0.713 41.537 40.800 0.040 0.000 1.191 80 D HN 0.131 nan 8.370 nan 0.000 0.445 81 Q N 1.974 121.739 119.800 -0.058 0.000 3.180 81 Q HA 0.222 4.562 4.340 -0.000 0.000 0.317 81 Q C -0.444 175.497 176.000 -0.099 0.000 0.824 81 Q CA -0.372 55.390 55.803 -0.067 0.000 0.926 81 Q CB 0.676 29.385 28.738 -0.049 0.000 1.487 81 Q HN 0.326 nan 8.270 nan 0.000 0.389 82 L N 1.606 122.740 121.223 -0.149 0.000 2.578 82 L HA 0.062 4.401 4.340 -0.000 0.000 0.279 82 L C -0.056 176.691 176.870 -0.204 0.000 1.227 82 L CA 0.595 55.301 54.840 -0.223 0.000 0.900 82 L CB -0.006 41.804 42.059 -0.415 0.000 1.144 82 L HN 0.320 nan 8.230 nan 0.000 0.496 83 L N 5.929 127.048 121.223 -0.174 0.000 2.313 83 L HA 0.477 4.816 4.340 -0.000 0.000 0.283 83 L C -1.969 174.812 176.870 -0.148 0.000 1.013 83 L CA -1.999 52.759 54.840 -0.137 0.000 0.816 83 L CB 1.772 43.777 42.059 -0.091 0.000 1.236 83 L HN 0.410 nan 8.230 nan 0.000 0.419 84 P HA 0.118 nan 4.420 nan 0.000 0.272 84 P C -0.855 176.390 177.300 -0.091 0.000 1.230 84 P CA -0.244 62.786 63.100 -0.118 0.000 0.788 84 P CB 1.629 33.269 31.700 -0.099 0.000 0.949 85 V N 1.485 121.357 119.914 -0.070 0.000 2.555 85 V HA 0.192 4.311 4.120 -0.000 0.000 0.302 85 V C 1.478 177.529 176.094 -0.071 0.000 1.038 85 V CA 0.028 62.283 62.300 -0.074 0.000 0.887 85 V CB 1.432 33.230 31.823 -0.042 0.000 0.991 85 V HN 0.747 nan 8.190 nan 0.000 0.434 86 S N 3.583 119.220 115.700 -0.106 0.000 2.497 86 S HA 0.298 4.768 4.470 -0.000 0.000 0.218 86 S C 0.661 175.215 174.600 -0.077 0.000 1.023 86 S CA -0.131 58.017 58.200 -0.088 0.000 0.913 86 S CB 0.340 63.477 63.200 -0.105 0.000 0.800 86 S HN 0.661 nan 8.310 nan 0.000 0.505 87 R N 0.102 120.539 120.500 -0.104 0.000 2.584 87 R HA 0.514 4.854 4.340 -0.000 0.000 0.276 87 R C -2.088 174.185 176.300 -0.045 0.000 1.046 87 R CA -0.657 55.403 56.100 -0.068 0.000 0.906 87 R CB 1.260 31.514 30.300 -0.077 0.000 1.215 87 R HN 0.172 nan 8.270 nan 0.000 0.449 88 I N 6.113 126.682 120.570 -0.002 0.000 2.355 88 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 88 I C -0.231 175.907 176.117 0.036 0.000 0.999 88 I CA -0.545 60.770 61.300 0.025 0.000 1.163 88 I CB 1.504 39.524 38.000 0.034 0.000 1.316 88 I HN 0.562 nan 8.210 nan 0.000 0.454 89 I N 7.094 127.692 120.570 0.047 0.000 2.382 89 I HA 0.358 4.528 4.170 -0.000 0.000 0.285 89 I C -0.373 175.870 176.117 0.210 0.000 1.007 89 I CA -0.706 60.615 61.300 0.035 0.000 1.142 89 I CB 1.860 39.703 38.000 -0.261 0.000 1.289 89 I HN 0.116 nan 8.210 nan 0.000 0.453 90 V N 4.908 124.944 119.914 0.202 0.000 2.483 90 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 90 V C 0.386 176.564 176.094 0.141 0.000 1.035 90 V CA -0.808 61.580 62.300 0.147 0.000 0.896 90 V CB 1.524 33.397 31.823 0.083 0.000 0.986 90 V HN 0.592 nan 8.190 nan 0.000 0.447 91 H N 8.367 127.235 119.070 -0.337 0.000 3.145 91 H HA 0.041 4.597 4.556 -0.000 0.000 0.288 91 H C -1.369 173.866 175.328 -0.156 0.000 0.969 91 H CA -1.318 54.333 56.048 -0.662 0.000 1.444 91 H CB 1.478 30.529 29.762 -1.184 0.000 1.500 91 H HN 0.424 nan 8.280 nan 0.000 0.552 92 P HA -0.190 nan 4.420 nan 0.000 0.221 92 P C 0.970 178.411 177.300 0.236 0.000 1.141 92 P CA 1.069 64.271 63.100 0.169 0.000 0.794 92 P CB 0.433 32.211 31.700 0.130 0.000 0.764 93 Q N -1.561 118.473 119.800 0.390 0.000 2.432 93 Q HA 0.046 4.385 4.340 -0.000 0.000 0.205 93 Q C 0.680 176.763 176.000 0.138 0.000 0.945 93 Q CA -0.081 55.854 55.803 0.219 0.000 0.924 93 Q CB -0.244 28.584 28.738 0.151 0.000 1.016 93 Q HN 0.320 nan 8.270 nan 0.000 0.503 94 F N 0.032 119.986 119.950 0.007 0.000 2.429 94 F HA 0.068 4.595 4.527 -0.000 0.000 0.348 94 F C 0.592 176.432 175.800 0.065 0.000 1.109 94 F CA 0.008 57.990 58.000 -0.031 0.000 1.232 94 F CB 0.478 39.422 39.000 -0.093 0.000 1.157 94 F HN -0.073 nan 8.300 nan 0.000 0.564 95 Y N 2.222 121.784 120.300 -1.231 0.000 2.855 95 Y HA 0.181 4.730 4.550 -0.001 0.000 0.251 95 Y C -0.094 175.046 175.900 -1.267 0.000 1.152 95 Y CA 0.842 58.329 58.100 -1.021 0.000 1.201 95 Y CB 0.134 38.326 38.460 -0.447 0.000 1.392 95 Y HN 0.628 nan 8.280 nan 0.000 0.470 96 T N -1.502 112.446 114.554 -1.010 0.000 2.896 96 T HA 0.679 5.029 4.350 -0.000 0.000 0.297 96 T C 0.711 175.246 174.700 -0.275 0.000 1.108 96 T CA -0.293 61.437 62.100 -0.617 0.000 1.004 96 T CB 1.667 70.324 68.868 -0.353 0.000 1.159 96 T HN 0.258 nan 8.240 nan 0.000 0.499 97 A N 0.630 123.379 122.820 -0.119 0.000 1.929 97 A HA 0.023 4.342 4.320 -0.000 0.000 0.216 97 A C 2.151 179.432 177.584 -0.505 0.000 1.176 97 A CA 1.237 53.212 52.037 -0.104 0.000 0.628 97 A CB -0.953 17.972 19.000 -0.125 0.000 0.816 97 A HN 0.782 nan 8.150 nan 0.000 0.444 98 Q N 0.038 119.357 119.800 -0.801 0.000 2.170 98 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 98 Q C 1.832 177.562 176.000 -0.450 0.000 0.976 98 Q CA 1.436 56.639 55.803 -1.001 0.000 0.858 98 Q CB -0.441 27.798 28.738 -0.833 0.000 0.907 98 Q HN 0.763 nan 8.270 nan 0.000 0.433 99 I N -1.219 119.175 120.570 -0.292 0.000 2.233 99 I HA 0.004 4.173 4.170 -0.000 0.000 0.243 99 I C 1.096 177.156 176.117 -0.096 0.000 1.093 99 I CA 1.000 62.204 61.300 -0.160 0.000 1.380 99 I CB -0.104 37.819 38.000 -0.127 0.000 1.067 99 I HN 0.311 nan 8.210 nan 0.000 0.413 100 G N -1.248 107.516 108.800 -0.061 0.000 2.361 100 G HA2 0.323 4.283 3.960 -0.000 0.000 0.331 100 G HA3 0.323 4.283 3.960 -0.000 0.000 0.331 100 G C -0.069 174.849 174.900 0.030 0.000 1.324 100 G CA -0.356 44.742 45.100 -0.002 0.000 0.984 100 G HN 0.782 nan 8.290 nan 0.000 0.586 101 A N -0.989 121.798 122.820 -0.055 0.000 2.869 101 A HA -0.067 4.253 4.320 -0.000 0.000 0.280 101 A C 0.547 177.942 177.584 -0.315 0.000 1.458 101 A CA 1.808 53.620 52.037 -0.375 0.000 0.776 101 A CB -1.634 17.100 19.000 -0.444 0.000 1.028 101 A HN 2.148 nan 8.150 nan 0.000 0.547 102 D N 0.076 120.385 120.400 -0.153 0.000 2.600 102 D HA 0.506 5.146 4.640 -0.000 0.000 0.226 102 D C -0.143 175.964 176.300 -0.322 0.000 1.119 102 D CA 0.596 54.476 54.000 -0.199 0.000 1.051 102 D CB -0.395 40.437 40.800 0.053 0.000 1.106 102 D HN 0.614 nan 8.370 nan 0.000 0.491 103 I N 0.828 121.112 120.570 -0.477 0.000 2.802 103 I HA 0.688 4.857 4.170 -0.000 0.000 0.298 103 I C -1.507 174.434 176.117 -0.294 0.000 1.176 103 I CA -0.645 60.440 61.300 -0.358 0.000 1.025 103 I CB 1.784 39.532 38.000 -0.420 0.000 1.243 103 I HN 0.245 nan 8.210 nan 0.000 0.424 104 A N 6.496 129.294 122.820 -0.036 0.000 2.610 104 A HA 0.827 5.146 4.320 -0.000 0.000 0.291 104 A C -2.190 175.543 177.584 0.247 0.000 1.086 104 A CA -0.524 51.601 52.037 0.147 0.000 0.677 104 A CB 1.688 20.678 19.000 -0.016 0.000 1.278 104 A HN 0.578 nan 8.150 nan 0.000 0.414 105 L N 0.548 121.930 121.223 0.265 0.000 2.362 105 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 105 L C -1.472 175.513 176.870 0.193 0.000 1.002 105 L CA -0.855 54.114 54.840 0.215 0.000 0.818 105 L CB 1.945 44.068 42.059 0.106 0.000 1.298 105 L HN 0.548 nan 8.230 nan 0.000 0.420 106 L N 2.702 124.042 121.223 0.194 0.000 2.349 106 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 106 L C -0.207 176.590 176.870 -0.121 0.000 0.996 106 L CA -0.133 54.735 54.840 0.048 0.000 0.825 106 L CB 1.736 43.814 42.059 0.032 0.000 1.243 106 L HN 0.506 nan 8.230 nan 0.000 0.412 107 E N 3.718 123.677 120.200 -0.401 0.000 2.197 107 E HA 0.494 4.844 4.350 -0.000 0.000 0.281 107 E C -0.969 175.348 176.600 -0.472 0.000 0.995 107 E CA -0.602 55.260 56.400 -0.897 0.000 0.808 107 E CB 0.968 29.880 29.700 -1.312 0.000 1.093 107 E HN 0.496 nan 8.360 nan 0.000 0.394 108 L N 3.782 124.758 121.223 -0.413 0.000 2.439 108 L HA 0.163 4.503 4.340 -0.000 0.000 0.261 108 L C 1.319 178.064 176.870 -0.208 0.000 1.153 108 L CA -0.153 54.550 54.840 -0.228 0.000 0.808 108 L CB 0.668 42.636 42.059 -0.152 0.000 1.126 108 L HN 0.741 nan 8.230 nan 0.000 0.460 109 E N 0.138 120.256 120.200 -0.137 0.000 2.274 109 E HA -0.077 4.272 4.350 -0.000 0.000 0.194 109 E C -0.222 176.327 176.600 -0.083 0.000 0.996 109 E CA 0.747 57.084 56.400 -0.105 0.000 0.840 109 E CB 0.344 29.997 29.700 -0.078 0.000 0.772 109 E HN 0.405 nan 8.360 nan 0.000 0.491 110 E N -0.092 120.061 120.200 -0.078 0.000 2.331 110 E HA 0.221 4.571 4.350 -0.000 0.000 0.275 110 E C -2.667 173.910 176.600 -0.038 0.000 0.895 110 E CA -2.558 53.812 56.400 -0.049 0.000 0.753 110 E CB 1.943 31.620 29.700 -0.038 0.000 1.216 110 E HN -0.195 nan 8.360 nan 0.000 0.434 111 P HA 0.111 nan 4.420 nan 0.000 0.274 111 P C -0.570 176.736 177.300 0.010 0.000 1.231 111 P CA -0.338 62.772 63.100 0.017 0.000 0.790 111 P CB 0.843 32.568 31.700 0.041 0.000 0.951 112 V N 3.366 123.293 119.914 0.020 0.000 2.539 112 V HA 0.181 4.301 4.120 -0.000 0.000 0.292 112 V C 0.609 176.717 176.094 0.022 0.000 1.045 112 V CA -0.419 61.893 62.300 0.020 0.000 0.945 112 V CB 1.060 32.903 31.823 0.033 0.000 0.993 112 V HN 0.441 nan 8.190 nan 0.000 0.464 113 K N 3.656 124.069 120.400 0.022 0.000 2.316 113 K HA 0.365 4.684 4.320 -0.000 0.000 0.289 113 K C -0.414 176.211 176.600 0.041 0.000 1.070 113 K CA -0.090 56.212 56.287 0.024 0.000 0.928 113 K CB 1.008 33.519 32.500 0.018 0.000 1.039 113 K HN 0.578 nan 8.250 nan 0.000 0.480 114 V N 0.598 120.541 119.914 0.048 0.000 2.785 114 V HA 0.801 4.921 4.120 -0.000 0.000 0.300 114 V C 0.125 176.266 176.094 0.080 0.000 1.062 114 V CA -0.451 61.898 62.300 0.081 0.000 1.029 114 V CB 1.427 33.314 31.823 0.106 0.000 1.024 114 V HN 0.815 nan 8.190 nan 0.000 0.477 115 S N 1.274 117.043 115.700 0.116 0.000 2.752 115 S HA 0.431 4.901 4.470 -0.000 0.000 0.284 115 S C 0.770 175.474 174.600 0.173 0.000 1.189 115 S CA -0.004 58.259 58.200 0.105 0.000 0.835 115 S CB 0.960 64.213 63.200 0.088 0.000 1.192 115 S HN 1.887 nan 8.310 nan 0.000 0.506 116 S N -0.513 115.271 115.700 0.140 0.000 2.547 116 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 116 S C 1.206 175.912 174.600 0.175 0.000 0.980 116 S CA 1.532 59.837 58.200 0.175 0.000 0.941 116 S CB -0.758 62.493 63.200 0.086 0.000 0.763 116 S HN 0.881 nan 8.310 nan 0.000 0.532 117 H N 0.195 119.284 119.070 0.032 0.000 2.639 117 H HA 0.467 5.023 4.556 -0.001 0.000 0.267 117 H C -0.326 174.960 175.328 -0.069 0.000 0.958 117 H CA 0.595 56.617 56.048 -0.043 0.000 1.221 117 H CB 0.707 30.448 29.762 -0.035 0.000 1.446 117 H HN 0.247 nan 8.280 nan 0.000 0.512 118 V N 4.063 123.992 119.914 0.025 0.000 2.538 118 V HA 0.240 4.360 4.120 -0.000 0.000 0.265 118 V C -0.898 175.243 176.094 0.079 0.000 0.977 118 V CA -0.651 61.630 62.300 -0.030 0.000 0.852 118 V CB 0.617 32.460 31.823 0.034 0.000 1.058 118 V HN 0.530 nan 8.190 nan 0.000 0.462 119 H N 1.060 120.155 119.070 0.042 0.000 2.908 119 H HA 0.685 5.241 4.556 -0.000 0.000 0.350 119 H C -0.085 175.363 175.328 0.201 0.000 1.217 119 H CA -0.272 55.838 56.048 0.103 0.000 1.168 119 H CB 1.943 31.763 29.762 0.098 0.000 1.891 119 H HN 0.446 nan 8.280 nan 0.000 0.566 120 T N -1.114 113.668 114.554 0.380 0.000 2.766 120 T HA 0.316 4.665 4.350 -0.000 0.000 0.295 120 T C 0.280 175.230 174.700 0.417 0.000 1.024 120 T CA -0.634 61.664 62.100 0.330 0.000 1.018 120 T CB 1.178 70.186 68.868 0.233 0.000 1.002 120 T HN 0.406 nan 8.240 nan 0.000 0.532 121 V N 0.904 120.941 119.914 0.206 0.000 2.612 121 V HA 0.505 4.624 4.120 -0.000 0.000 0.301 121 V C 0.152 176.209 176.094 -0.062 0.000 1.046 121 V CA -0.593 61.621 62.300 -0.143 0.000 0.946 121 V CB 1.809 33.156 31.823 -0.793 0.000 1.003 121 V HN 1.193 nan 8.190 nan 0.000 0.459 122 T N 7.699 122.212 114.554 -0.068 0.000 2.794 122 T HA 0.429 4.779 4.350 -0.000 0.000 0.296 122 T C -0.075 174.630 174.700 0.008 0.000 0.949 122 T CA -0.026 62.090 62.100 0.026 0.000 1.101 122 T CB 0.427 69.342 68.868 0.079 0.000 0.905 122 T HN 0.499 nan 8.240 nan 0.000 0.516 123 L N 5.965 127.220 121.223 0.053 0.000 2.375 123 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 123 L C -1.554 175.379 176.870 0.104 0.000 1.107 123 L CA -2.097 52.784 54.840 0.067 0.000 0.806 123 L CB 0.741 42.845 42.059 0.074 0.000 1.146 123 L HN 0.409 nan 8.230 nan 0.000 0.447 124 P HA 0.241 nan 4.420 nan 0.000 0.276 124 P C -2.693 174.671 177.300 0.106 0.000 1.244 124 P CA -1.585 61.610 63.100 0.157 0.000 0.801 124 P CB 0.281 32.168 31.700 0.310 0.000 1.006 125 P HA 0.062 nan 4.420 nan 0.000 0.275 125 P C 0.736 178.054 177.300 0.029 0.000 1.228 125 P CA -0.111 63.012 63.100 0.038 0.000 0.786 125 P CB 0.505 32.207 31.700 0.003 0.000 0.927 126 A N 3.196 126.038 122.820 0.036 0.000 2.093 126 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 126 A C 1.890 179.472 177.584 -0.005 0.000 1.162 126 A CA 2.274 54.324 52.037 0.022 0.000 0.655 126 A CB -1.352 17.656 19.000 0.015 0.000 0.805 126 A HN 0.666 nan 8.150 nan 0.000 0.461 127 S N -1.084 114.601 115.700 -0.025 0.000 2.556 127 S HA 0.212 4.682 4.470 -0.000 0.000 0.216 127 S C 0.452 174.995 174.600 -0.096 0.000 0.970 127 S CA 0.170 58.341 58.200 -0.048 0.000 0.912 127 S CB -0.040 63.133 63.200 -0.046 0.000 0.790 127 S HN 0.493 nan 8.310 nan 0.000 0.504 128 E N 1.936 122.052 120.200 -0.140 0.000 2.392 128 E HA 0.275 4.625 4.350 -0.000 0.000 0.264 128 E C 0.852 177.227 176.600 -0.375 0.000 1.024 128 E CA 0.327 56.522 56.400 -0.342 0.000 0.903 128 E CB 1.037 30.448 29.700 -0.481 0.000 0.963 128 E HN 0.107 nan 8.360 nan 0.000 0.432 129 T N 2.994 117.268 114.554 -0.466 0.000 3.026 129 T HA 0.132 4.482 4.350 -0.000 0.000 0.245 129 T C -0.411 174.245 174.700 -0.073 0.000 1.004 129 T CA 0.328 62.307 62.100 -0.202 0.000 1.069 129 T CB -0.204 68.609 68.868 -0.092 0.000 1.005 129 T HN 0.513 nan 8.240 nan 0.000 0.472 130 F N 2.006 121.956 119.950 0.000 0.000 2.659 130 F HA -0.084 4.442 4.527 -0.000 0.000 0.368 130 F C -2.289 173.505 175.800 -0.009 0.000 1.083 130 F CA -0.575 57.420 58.000 -0.008 0.000 1.195 130 F CB -2.089 36.903 39.000 -0.013 0.000 1.616 130 F HN 0.207 nan 8.300 nan 0.000 0.801 131 P HA 0.292 nan 4.420 nan 0.000 0.276 131 P C -2.303 175.032 177.300 0.058 0.000 1.252 131 P CA -1.309 61.829 63.100 0.064 0.000 0.802 131 P CB 0.644 32.360 31.700 0.027 0.000 1.035 132 P HA 0.014 nan 4.420 nan 0.000 0.270 132 P C 0.929 178.238 177.300 0.015 0.000 1.216 132 P CA 1.316 64.428 63.100 0.020 0.000 0.788 132 P CB -0.281 31.426 31.700 0.012 0.000 0.883 133 G N -1.073 107.729 108.800 0.002 0.000 2.143 133 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 133 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 133 G C -0.031 174.874 174.900 0.009 0.000 0.991 133 G CA 0.152 45.252 45.100 0.001 0.000 0.689 133 G HN 0.513 nan 8.290 nan 0.000 0.522 134 M N 0.646 120.257 119.600 0.020 0.000 2.478 134 M HA 0.676 5.156 4.480 -0.000 0.000 0.327 134 M C -2.391 173.925 176.300 0.026 0.000 1.187 134 M CA -2.560 52.765 55.300 0.041 0.000 1.022 134 M CB 1.155 33.815 32.600 0.100 0.000 1.629 134 M HN -0.089 nan 8.290 nan 0.000 0.461 135 P HA 0.334 nan 4.420 nan 0.000 0.280 135 P C -1.448 175.939 177.300 0.146 0.000 1.386 135 P CA -0.312 62.831 63.100 0.072 0.000 0.899 135 P CB 0.183 31.955 31.700 0.120 0.000 1.098 136 c N 3.238 121.856 118.600 0.031 0.000 2.634 136 c HA 0.650 5.220 4.570 -0.000 0.000 0.313 136 c C -0.800 173.269 174.090 -0.036 0.000 1.198 136 c CA -0.483 55.909 56.329 0.104 0.000 1.605 136 c CB 0.941 43.417 42.510 -0.056 0.000 2.196 136 c HN 0.550 nan 8.230 nan 0.000 0.486 137 W N 0.635 121.979 121.300 0.073 0.000 2.950 137 W HA 0.725 5.384 4.660 -0.001 0.000 0.340 137 W C -0.574 175.792 176.519 -0.255 0.000 1.139 137 W CA -0.694 56.605 57.345 -0.076 0.000 1.188 137 W CB 1.332 30.742 29.460 -0.083 0.000 1.426 137 W HN 0.451 nan 8.180 nan 0.000 0.531 138 V N 2.786 122.673 119.914 -0.045 0.000 2.656 138 V HA 0.822 4.941 4.120 -0.000 0.000 0.307 138 V C -0.544 175.417 176.094 -0.222 0.000 1.051 138 V CA -0.465 61.763 62.300 -0.121 0.000 0.893 138 V CB 1.768 33.593 31.823 0.003 0.000 0.999 138 V HN 0.615 nan 8.190 nan 0.000 0.426 139 T N 2.523 116.877 114.554 -0.334 0.000 2.916 139 T HA 1.012 5.362 4.350 -0.000 0.000 0.292 139 T C -0.110 174.383 174.700 -0.345 0.000 1.064 139 T CA -0.262 61.572 62.100 -0.443 0.000 1.011 139 T CB 1.833 70.217 68.868 -0.808 0.000 1.152 139 T HN 1.824 nan 8.240 nan 0.000 0.510 140 G N -0.599 107.928 108.800 -0.455 0.000 2.320 140 G HA2 0.323 4.283 3.960 -0.000 0.000 0.297 140 G HA3 0.323 4.283 3.960 -0.000 0.000 0.297 140 G C -1.279 173.338 174.900 -0.471 0.000 1.344 140 G CA -0.832 44.012 45.100 -0.426 0.000 0.851 140 G HN 0.676 nan 8.290 nan 0.000 0.567 141 W N 1.205 122.445 121.300 -0.100 0.000 3.102 141 W HA 0.402 5.062 4.660 -0.001 0.000 0.401 141 W C 1.117 177.620 176.519 -0.026 0.000 1.070 141 W CA -0.073 57.185 57.345 -0.146 0.000 1.921 141 W CB 0.735 29.912 29.460 -0.472 0.000 1.118 141 W HN 0.826 nan 8.180 nan 0.000 0.647 142 G N 0.861 109.773 108.800 0.185 0.000 2.611 142 G HA2 0.053 4.013 3.960 -0.000 0.000 0.273 142 G HA3 0.053 4.013 3.960 -0.000 0.000 0.273 142 G C -0.167 174.819 174.900 0.144 0.000 1.305 142 G CA -0.394 44.814 45.100 0.181 0.000 1.010 142 G HN -0.157 nan 8.290 nan 0.000 0.509 143 D N -0.644 119.834 120.400 0.130 0.000 2.478 143 D HA 0.058 4.698 4.640 -0.000 0.000 0.234 143 D C 1.609 177.960 176.300 0.084 0.000 1.154 143 D CA 0.048 54.115 54.000 0.111 0.000 0.874 143 D CB 1.454 42.310 40.800 0.094 0.000 1.198 143 D HN 0.198 nan 8.370 nan 0.000 0.455 144 V N -1.718 118.245 119.914 0.081 0.000 3.623 144 V HA 0.185 4.304 4.120 -0.000 0.000 0.271 144 V C 0.481 176.603 176.094 0.047 0.000 1.248 144 V CA 0.376 62.713 62.300 0.060 0.000 1.156 144 V CB -0.271 31.589 31.823 0.062 0.000 0.870 144 V HN 0.404 nan 8.190 nan 0.000 0.453 145 D N -0.773 119.657 120.400 0.049 0.000 2.913 145 D HA 0.111 4.751 4.640 -0.000 0.000 0.293 145 D C -1.305 175.021 176.300 0.042 0.000 1.238 145 D CA -0.624 53.399 54.000 0.038 0.000 0.738 145 D CB 1.035 41.855 40.800 0.033 0.000 1.254 145 D HN 0.100 nan 8.370 nan 0.000 0.429 146 N N 1.980 120.700 118.700 0.034 0.000 2.411 146 N HA 0.146 4.886 4.740 -0.000 0.000 0.265 146 N C 0.225 175.759 175.510 0.040 0.000 1.266 146 N CA 0.923 53.995 53.050 0.035 0.000 0.889 146 N CB 0.333 38.836 38.487 0.026 0.000 1.069 146 N HN 0.590 nan 8.380 nan 0.000 0.476 150 R N 1.305 121.874 120.500 0.115 0.000 2.784 150 R HA 0.199 4.539 4.340 -0.000 0.000 0.266 150 R C 0.667 177.076 176.300 0.182 0.000 1.044 150 R CA -0.478 55.716 56.100 0.157 0.000 1.151 150 R CB -0.038 30.371 30.300 0.182 0.000 1.037 150 R HN 0.476 nan 8.270 nan 0.000 0.478 151 L N 3.438 124.801 121.223 0.234 0.000 2.440 151 L HA 0.132 4.471 4.340 -0.000 0.000 0.184 151 L C -0.846 176.231 176.870 0.345 0.000 1.111 151 L CA -0.229 54.769 54.840 0.264 0.000 0.910 151 L CB -0.644 41.606 42.059 0.319 0.000 1.455 151 L HN 0.572 nan 8.230 nan 0.000 0.523 152 P HA -0.270 nan 4.420 nan 0.000 0.234 152 P C -0.533 176.720 177.300 -0.079 0.000 1.159 152 P CA 0.712 63.586 63.100 -0.376 0.000 0.775 152 P CB -0.955 30.568 31.700 -0.295 0.000 0.825 153 F N -3.015 117.074 119.950 0.233 0.000 2.685 153 F HA -0.119 4.408 4.527 -0.000 0.000 0.336 153 F C -1.877 174.104 175.800 0.302 0.000 1.061 153 F CA -0.835 57.316 58.000 0.252 0.000 1.118 153 F CB -2.760 36.364 39.000 0.206 0.000 1.436 153 F HN 0.185 nan 8.300 nan 0.000 0.816 154 P HA 0.382 nan 4.420 nan 0.000 0.281 154 P C -0.161 177.159 177.300 0.033 0.000 1.249 154 P CA -0.592 62.524 63.100 0.028 0.000 0.810 154 P CB 1.957 33.636 31.700 -0.035 0.000 1.008 155 L N 2.757 123.896 121.223 -0.140 0.000 2.455 155 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 155 L C 0.257 176.916 176.870 -0.350 0.000 1.174 155 L CA 0.855 55.335 54.840 -0.601 0.000 0.869 155 L CB -0.353 41.376 42.059 -0.550 0.000 1.130 155 L HN 0.294 nan 8.230 nan 0.000 0.474 156 K N 4.042 124.218 120.400 -0.372 0.000 2.238 156 K HA 0.569 4.888 4.320 -0.000 0.000 0.239 156 K C -1.164 175.333 176.600 -0.171 0.000 0.987 156 K CA -0.824 55.360 56.287 -0.171 0.000 0.857 156 K CB 1.852 34.298 32.500 -0.090 0.000 1.154 156 K HN 0.756 nan 8.250 nan 0.000 0.439 157 Q N -0.528 119.261 119.800 -0.019 0.000 2.456 157 Q HA 0.745 5.085 4.340 -0.000 0.000 0.284 157 Q C -1.607 174.520 176.000 0.212 0.000 1.061 157 Q CA -1.092 54.743 55.803 0.054 0.000 0.799 157 Q CB 2.431 31.311 28.738 0.236 0.000 1.445 157 Q HN 0.297 nan 8.270 nan 0.000 0.411 158 V N 0.499 120.569 119.914 0.261 0.000 2.924 158 V HA 0.389 4.509 4.120 -0.000 0.000 0.300 158 V C -1.663 174.341 176.094 -0.150 0.000 1.227 158 V CA -0.680 61.688 62.300 0.113 0.000 0.954 158 V CB 2.239 34.067 31.823 0.008 0.000 1.055 158 V HN 0.817 nan 8.190 nan 0.000 0.429 159 K N 4.658 124.670 120.400 -0.648 0.000 2.312 159 K HA 0.601 4.921 4.320 -0.000 0.000 0.287 159 K C -0.693 175.626 176.600 -0.469 0.000 1.062 159 K CA -0.299 55.366 56.287 -1.037 0.000 0.934 159 K CB 1.194 32.892 32.500 -1.337 0.000 1.027 159 K HN 0.769 nan 8.250 nan 0.000 0.478 160 V N 2.779 122.478 119.914 -0.359 0.000 2.495 160 V HA 0.514 4.634 4.120 -0.000 0.000 0.298 160 V C -2.350 173.631 176.094 -0.188 0.000 1.031 160 V CA -2.538 59.633 62.300 -0.215 0.000 0.871 160 V CB 1.158 32.886 31.823 -0.157 0.000 0.988 160 V HN 0.700 nan 8.190 nan 0.000 0.432 161 P HA 0.379 nan 4.420 nan 0.000 0.276 161 P C -0.403 176.843 177.300 -0.090 0.000 1.243 161 P CA 0.016 63.054 63.100 -0.103 0.000 0.768 161 P CB 1.160 32.813 31.700 -0.079 0.000 0.856 162 I N 4.374 124.897 120.570 -0.079 0.000 2.396 162 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 162 I C 0.780 176.877 176.117 -0.034 0.000 0.999 162 I CA -0.451 60.810 61.300 -0.066 0.000 1.310 162 I CB 0.737 38.707 38.000 -0.051 0.000 1.404 162 I HN 0.217 nan 8.210 nan 0.000 0.496 163 M N 4.565 124.148 119.600 -0.029 0.000 2.572 163 M HA 0.379 4.859 4.480 -0.000 0.000 0.299 163 M C -0.573 175.719 176.300 -0.013 0.000 1.205 163 M CA -0.736 54.548 55.300 -0.026 0.000 0.876 163 M CB 2.196 34.772 32.600 -0.039 0.000 1.728 163 M HN 0.398 nan 8.290 nan 0.000 0.458 164 E N 0.971 121.162 120.200 -0.015 0.000 2.392 164 E HA 0.031 4.381 4.350 -0.000 0.000 0.264 164 E C 0.160 176.759 176.600 -0.002 0.000 1.024 164 E CA 0.070 56.486 56.400 0.026 0.000 0.903 164 E CB 0.632 30.390 29.700 0.097 0.000 0.963 164 E HN 0.660 nan 8.360 nan 0.000 0.432 165 N N 1.652 120.390 118.700 0.063 0.000 2.060 165 N HA -0.247 4.493 4.740 -0.000 0.000 0.195 165 N C 1.858 177.402 175.510 0.056 0.000 1.028 165 N CA 1.259 54.343 53.050 0.056 0.000 0.861 165 N CB -0.254 38.281 38.487 0.081 0.000 1.029 165 N HN 0.600 nan 8.380 nan 0.000 0.428 166 H N 0.808 119.897 119.070 0.033 0.000 2.489 166 H HA -0.019 4.537 4.556 -0.000 0.000 0.293 166 H C 1.827 177.179 175.328 0.041 0.000 1.066 166 H CA 0.727 56.796 56.048 0.035 0.000 1.305 166 H CB -0.137 29.643 29.762 0.030 0.000 1.386 166 H HN 0.209 nan 8.280 nan 0.000 0.551 167 I N 1.001 121.218 120.570 -0.589 0.000 2.353 167 I HA -0.179 3.990 4.170 -0.000 0.000 0.248 167 I C 2.646 178.689 176.117 -0.124 0.000 1.119 167 I CA 0.450 61.504 61.300 -0.410 0.000 1.417 167 I CB -1.087 36.697 38.000 -0.359 0.000 1.078 167 I HN 0.333 nan 8.210 nan 0.000 0.421 168 c N 0.392 118.959 118.600 -0.055 0.000 2.467 168 c HA -0.104 4.466 4.570 -0.000 0.000 0.279 168 c C 2.554 176.727 174.090 0.139 0.000 1.347 168 c CA 0.498 56.865 56.329 0.062 0.000 1.748 168 c CB -0.739 41.802 42.510 0.051 0.000 1.977 168 c HN 0.496 nan 8.230 nan 0.000 0.501 169 D N 1.141 121.586 120.400 0.074 0.000 2.144 169 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 169 D C 2.141 178.517 176.300 0.128 0.000 0.984 169 D CA 1.580 55.642 54.000 0.103 0.000 0.834 169 D CB -0.074 40.778 40.800 0.086 0.000 0.955 169 D HN 0.398 nan 8.370 nan 0.000 0.465 170 A N 0.091 122.961 122.820 0.084 0.000 1.968 170 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 170 A C 2.111 179.734 177.584 0.065 0.000 1.169 170 A CA 1.154 53.233 52.037 0.070 0.000 0.638 170 A CB -0.320 18.707 19.000 0.045 0.000 0.812 170 A HN 0.156 nan 8.150 nan 0.000 0.446 171 K N -1.570 118.868 120.400 0.064 0.000 2.057 171 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 171 K C 1.762 178.366 176.600 0.006 0.000 1.050 171 K CA 1.492 57.788 56.287 0.016 0.000 0.935 171 K CB -0.337 32.154 32.500 -0.016 0.000 0.715 171 K HN 0.546 nan 8.250 nan 0.000 0.439 172 Y N 1.385 121.688 120.300 0.006 0.000 2.118 172 Y HA -0.184 4.366 4.550 -0.000 0.000 0.260 172 Y C 0.831 176.754 175.900 0.039 0.000 1.087 172 Y CA 0.907 59.025 58.100 0.030 0.000 1.075 172 Y CB -0.476 38.021 38.460 0.061 0.000 0.995 172 Y HN -0.301 nan 8.280 nan 0.000 0.475 173 V N 2.410 122.344 119.914 0.033 0.000 4.760 173 V HA -0.297 3.823 4.120 -0.000 0.000 0.419 173 V C 0.097 176.214 176.094 0.038 0.000 0.686 173 V CA -0.240 62.078 62.300 0.029 0.000 1.642 173 V CB -1.016 30.821 31.823 0.025 0.000 1.965 173 V HN 0.313 nan 8.190 nan 0.000 0.481 174 R N 3.938 124.459 120.500 0.036 0.000 2.537 174 R HA 0.171 4.511 4.340 -0.000 0.000 0.281 174 R C 1.081 177.406 176.300 0.042 0.000 0.988 174 R CA 0.450 56.576 56.100 0.042 0.000 1.077 174 R CB 0.450 30.771 30.300 0.035 0.000 0.932 174 R HN 0.747 nan 8.270 nan 0.000 0.409 175 I N 1.591 122.196 120.570 0.059 0.000 3.345 175 I HA -0.015 4.155 4.170 -0.000 0.000 0.258 175 I C 0.339 176.503 176.117 0.078 0.000 1.134 175 I CA 0.328 61.670 61.300 0.070 0.000 1.457 175 I CB 0.296 38.364 38.000 0.114 0.000 1.425 175 I HN 0.153 nan 8.210 nan 0.000 0.461 176 V N 4.382 124.314 119.914 0.029 0.000 2.372 176 V HA 0.214 4.333 4.120 -0.000 0.000 0.261 176 V C 0.318 176.435 176.094 0.039 0.000 1.055 176 V CA -0.308 61.998 62.300 0.011 0.000 0.930 176 V CB 0.002 31.785 31.823 -0.067 0.000 1.031 176 V HN 0.234 nan 8.190 nan 0.000 0.479 177 R N 2.748 123.279 120.500 0.051 0.000 2.546 177 R HA 0.283 4.623 4.340 -0.000 0.000 0.266 177 R C 0.533 176.829 176.300 -0.007 0.000 1.086 177 R CA -0.857 55.253 56.100 0.017 0.000 1.160 177 R CB 0.727 31.024 30.300 -0.004 0.000 1.138 177 R HN 0.562 nan 8.270 nan 0.000 0.567 178 D N 1.187 121.574 120.400 -0.020 0.000 2.182 178 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 178 D C 0.853 177.085 176.300 -0.113 0.000 0.986 178 D CA 1.402 55.397 54.000 -0.008 0.000 0.847 178 D CB -0.173 40.667 40.800 0.067 0.000 0.942 178 D HN 0.582 nan 8.370 nan 0.000 0.467 179 D N -0.235 119.931 120.400 -0.391 0.000 2.413 179 D HA -0.011 4.628 4.640 -0.000 0.000 0.237 179 D C 0.418 176.615 176.300 -0.172 0.000 1.171 179 D CA -0.009 53.562 54.000 -0.714 0.000 0.839 179 D CB -0.171 39.904 40.800 -1.208 0.000 0.950 179 D HN 0.175 nan 8.370 nan 0.000 0.499 180 M N 0.233 119.804 119.600 -0.048 0.000 2.658 180 M HA 0.518 4.998 4.480 -0.000 0.000 0.295 180 M C -1.155 175.176 176.300 0.053 0.000 1.248 180 M CA -1.082 54.242 55.300 0.041 0.000 0.843 180 M CB 3.453 36.091 32.600 0.064 0.000 1.749 180 M HN -0.057 nan 8.290 nan 0.000 0.464 181 L N 1.347 122.612 121.223 0.070 0.000 2.445 181 L HA 0.829 5.169 4.340 -0.000 0.000 0.262 181 L C -1.575 175.337 176.870 0.069 0.000 0.974 181 L CA -0.524 54.349 54.840 0.054 0.000 0.822 181 L CB 1.826 43.902 42.059 0.028 0.000 1.339 181 L HN 1.057 nan 8.230 nan 0.000 0.409 182 c N 2.838 121.452 118.600 0.024 0.000 2.507 182 c HA 1.049 5.619 4.570 -0.000 0.000 0.319 182 c C -0.045 174.038 174.090 -0.012 0.000 1.208 182 c CA -0.070 56.284 56.329 0.041 0.000 1.619 182 c CB 0.391 42.900 42.510 -0.002 0.000 2.230 182 c HN 1.137 nan 8.230 nan 0.000 0.492 183 A N 1.949 124.788 122.820 0.031 0.000 2.609 183 A HA 1.043 5.363 4.320 -0.000 0.000 0.291 183 A C -0.063 177.537 177.584 0.026 0.000 1.096 183 A CA 0.327 52.333 52.037 -0.052 0.000 0.684 183 A CB 0.911 19.759 19.000 -0.253 0.000 1.282 183 A HN 3.170 nan 8.150 nan 0.000 0.412 184 G N 0.411 109.194 108.800 -0.028 0.000 2.663 184 G HA2 0.405 4.365 3.960 -0.000 0.000 0.686 184 G HA3 0.405 4.365 3.960 -0.000 0.000 0.686 184 G C -0.886 174.000 174.900 -0.024 0.000 1.246 184 G CA 0.140 45.229 45.100 -0.018 0.000 0.795 184 G HN 2.388 nan 8.290 nan 0.000 0.627 185 N N -2.741 115.939 118.700 -0.032 0.000 3.343 185 N HA 0.691 5.431 4.740 -0.000 0.000 0.330 185 N C 1.219 176.709 175.510 -0.033 0.000 1.560 185 N CA 0.440 53.469 53.050 -0.035 0.000 0.752 185 N CB 0.104 38.568 38.487 -0.040 0.000 1.863 185 N HN 1.092 nan 8.380 nan 0.000 0.636 186 T N -3.040 111.494 114.554 -0.034 0.000 3.155 186 T HA 0.122 4.472 4.350 -0.000 0.000 0.264 186 T C 0.819 175.506 174.700 -0.022 0.000 1.160 186 T CA 0.759 62.841 62.100 -0.030 0.000 1.075 186 T CB -0.331 68.518 68.868 -0.031 0.000 0.921 186 T HN 0.505 nan 8.240 nan 0.000 0.533 187 R N -0.151 120.335 120.500 -0.024 0.000 2.453 187 R HA 0.325 4.665 4.340 -0.000 0.000 0.233 187 R C 0.104 176.392 176.300 -0.021 0.000 0.895 187 R CA -0.186 55.903 56.100 -0.019 0.000 1.028 187 R CB 0.817 31.105 30.300 -0.020 0.000 1.255 187 R HN 0.236 nan 8.270 nan 0.000 0.571 188 R N 0.917 121.399 120.500 -0.029 0.000 2.502 188 R HA 0.360 4.700 4.340 -0.000 0.000 0.300 188 R C -1.443 174.844 176.300 -0.022 0.000 0.984 188 R CA -0.572 55.508 56.100 -0.034 0.000 0.882 188 R CB 1.736 31.995 30.300 -0.067 0.000 1.180 188 R HN -0.125 nan 8.270 nan 0.000 0.444 189 D N 0.528 120.925 120.400 -0.005 0.000 2.738 189 D HA 0.203 4.843 4.640 -0.000 0.000 0.308 189 D C -1.201 175.114 176.300 0.024 0.000 1.311 189 D CA -0.321 53.689 54.000 0.017 0.000 0.799 189 D CB 1.888 42.692 40.800 0.006 0.000 1.332 189 D HN 0.393 nan 8.370 nan 0.000 0.441 190 S N -0.519 115.201 115.700 0.033 0.000 2.638 190 S HA 0.814 5.284 4.470 -0.000 0.000 0.298 190 S C -0.230 174.371 174.600 0.002 0.000 1.111 190 S CA -0.568 57.644 58.200 0.019 0.000 1.027 190 S CB 1.655 64.870 63.200 0.024 0.000 1.064 190 S HN 0.639 nan 8.310 nan 0.000 0.525 191 c N 0.378 118.991 118.600 0.021 0.000 3.256 191 c HA 0.610 5.180 4.570 -0.000 0.000 0.361 191 c C -0.867 173.259 174.090 0.060 0.000 1.665 191 c CA -0.475 55.874 56.329 0.034 0.000 1.445 191 c CB 1.321 43.858 42.510 0.044 0.000 2.144 191 c HN 1.024 nan 8.230 nan 0.000 0.448 192 Q N 0.595 120.440 119.800 0.074 0.000 2.283 192 Q HA 0.398 4.738 4.340 -0.000 0.000 0.301 192 Q C 0.919 176.997 176.000 0.131 0.000 1.063 192 Q CA 2.029 57.892 55.803 0.101 0.000 0.952 192 Q CB 0.017 28.812 28.738 0.096 0.000 1.166 192 Q HN 1.338 nan 8.270 nan 0.000 0.381 193 G N 2.504 111.393 108.800 0.149 0.000 2.259 193 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 193 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 193 G C 0.568 175.606 174.900 0.231 0.000 1.001 193 G CA 0.111 45.334 45.100 0.205 0.000 0.627 193 G HN 0.622 nan 8.290 nan 0.000 0.501 194 D N 1.178 121.666 120.400 0.148 0.000 2.333 194 D HA 0.164 4.804 4.640 -0.000 0.000 0.208 194 D C 1.265 177.601 176.300 0.061 0.000 0.984 194 D CA 0.736 54.799 54.000 0.105 0.000 0.873 194 D CB 0.066 40.894 40.800 0.047 0.000 0.935 194 D HN 0.346 nan 8.370 nan 0.000 0.521 195 S N -0.267 115.470 115.700 0.062 0.000 2.702 195 S HA 0.209 4.679 4.470 -0.000 0.000 0.314 195 S C 1.532 176.094 174.600 -0.064 0.000 1.244 195 S CA 0.910 59.130 58.200 0.033 0.000 1.058 195 S CB 0.629 63.912 63.200 0.139 0.000 0.783 195 S HN 0.506 nan 8.310 nan 0.000 0.503 196 G N 2.469 111.223 108.800 -0.076 0.000 2.217 196 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.246 196 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.246 196 G C 0.451 175.341 174.900 -0.016 0.000 0.990 196 G CA -0.014 45.033 45.100 -0.087 0.000 0.627 196 G HN 1.125 nan 8.290 nan 0.000 0.522 197 G N 0.743 109.551 108.800 0.013 0.000 2.653 197 G HA2 0.607 4.567 3.960 -0.000 0.000 0.265 197 G HA3 0.607 4.567 3.960 -0.000 0.000 0.265 197 G C -1.874 173.053 174.900 0.046 0.000 1.237 197 G CA -0.155 44.967 45.100 0.036 0.000 0.946 197 G HN 0.398 nan 8.290 nan 0.000 0.522 198 P HA 0.343 nan 4.420 nan 0.000 0.283 198 P C -1.022 176.269 177.300 -0.015 0.000 1.271 198 P CA -0.536 62.573 63.100 0.015 0.000 0.841 198 P CB 2.099 33.813 31.700 0.022 0.000 1.122 199 L N 2.477 123.665 121.223 -0.059 0.000 2.427 199 L HA 0.365 4.704 4.340 -0.000 0.000 0.264 199 L C -0.648 176.137 176.870 -0.142 0.000 0.989 199 L CA -0.952 53.798 54.840 -0.150 0.000 0.865 199 L CB 1.413 43.263 42.059 -0.348 0.000 1.209 199 L HN 0.157 nan 8.230 nan 0.000 0.430 200 V N 1.247 121.153 119.914 -0.014 0.000 2.630 200 V HA 0.706 4.826 4.120 -0.000 0.000 0.305 200 V C -0.271 176.075 176.094 0.419 0.000 1.046 200 V CA -0.589 61.816 62.300 0.176 0.000 0.934 200 V CB 1.451 33.460 31.823 0.310 0.000 1.003 200 V HN 0.803 nan 8.190 nan 0.000 0.451 201 c N 3.580 122.409 118.600 0.382 0.000 2.547 201 c HA 0.644 5.214 4.570 -0.000 0.000 0.313 201 c C -0.084 174.085 174.090 0.132 0.000 1.191 201 c CA -0.849 55.667 56.329 0.312 0.000 1.474 201 c CB 1.200 43.826 42.510 0.193 0.000 2.081 201 c HN 1.072 nan 8.230 nan 0.000 0.476 202 K N 1.896 122.101 120.400 -0.324 0.000 2.312 202 K HA 0.554 4.874 4.320 -0.000 0.000 0.287 202 K C -1.019 175.433 176.600 -0.247 0.000 1.062 202 K CA 0.066 55.927 56.287 -0.710 0.000 0.934 202 K CB 0.347 32.177 32.500 -1.116 0.000 1.027 202 K HN 0.559 nan 8.250 nan 0.000 0.478 203 V N 5.974 125.795 119.914 -0.156 0.000 2.409 203 V HA 0.231 4.351 4.120 -0.000 0.000 0.290 203 V C -0.529 175.517 176.094 -0.080 0.000 1.017 203 V CA -1.058 61.199 62.300 -0.071 0.000 0.841 203 V CB 1.171 32.986 31.823 -0.013 0.000 1.003 203 V HN 1.021 nan 8.190 nan 0.000 0.426 204 N N 4.195 122.848 118.700 -0.078 0.000 2.714 204 N HA -0.208 4.531 4.740 -0.000 0.000 0.253 204 N C 1.248 176.721 175.510 -0.063 0.000 1.024 204 N CA 1.426 54.440 53.050 -0.059 0.000 0.726 204 N CB -0.804 37.658 38.487 -0.043 0.000 0.908 204 N HN 1.515 nan 8.380 nan 0.000 0.542 205 G N -2.054 106.688 108.800 -0.096 0.000 2.212 205 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.266 205 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.266 205 G C 0.267 175.116 174.900 -0.084 0.000 0.978 205 G CA 1.064 46.113 45.100 -0.085 0.000 0.632 205 G HN 0.579 nan 8.290 nan 0.000 0.537 206 T N -0.400 114.097 114.554 -0.096 0.000 2.912 206 T HA 0.547 4.897 4.350 -0.000 0.000 0.288 206 T C -0.690 173.966 174.700 -0.073 0.000 1.030 206 T CA -0.415 61.676 62.100 -0.016 0.000 1.020 206 T CB 1.443 70.337 68.868 0.044 0.000 1.056 206 T HN 0.292 nan 8.240 nan 0.000 0.480 207 W N 2.285 123.659 121.300 0.124 0.000 2.390 207 W HA 0.650 5.309 4.660 -0.001 0.000 0.312 207 W C -0.615 175.902 176.519 -0.002 0.000 1.123 207 W CA -0.668 56.743 57.345 0.110 0.000 1.202 207 W CB 0.643 30.219 29.460 0.193 0.000 1.251 207 W HN 0.262 nan 8.180 nan 0.000 0.511 208 L N 2.591 123.964 121.223 0.251 0.000 2.386 208 L HA 0.360 4.700 4.340 -0.000 0.000 0.271 208 L C -0.024 176.880 176.870 0.057 0.000 0.993 208 L CA -1.227 53.706 54.840 0.155 0.000 0.819 208 L CB 1.915 44.142 42.059 0.280 0.000 1.294 208 L HN 0.319 nan 8.230 nan 0.000 0.414 209 Q N 1.428 121.197 119.800 -0.052 0.000 2.369 209 Q HA 0.262 4.601 4.340 -0.000 0.000 0.247 209 Q C 0.622 176.539 176.000 -0.139 0.000 1.083 209 Q CA -0.042 55.682 55.803 -0.131 0.000 0.905 209 Q CB 1.516 30.163 28.738 -0.153 0.000 1.305 209 Q HN 0.868 nan 8.270 nan 0.000 0.465 210 A N 3.469 126.058 122.820 -0.385 0.000 1.872 210 A HA 0.197 4.516 4.320 -0.000 0.000 0.214 210 A C 0.851 178.253 177.584 -0.303 0.000 1.187 210 A CA 1.352 52.940 52.037 -0.748 0.000 0.614 210 A CB 0.032 18.204 19.000 -1.381 0.000 0.826 210 A HN 0.747 nan 8.150 nan 0.000 0.442 211 G N -2.804 105.872 108.800 -0.207 0.000 2.687 211 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 211 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 211 G C -1.685 173.260 174.900 0.075 0.000 1.420 211 G CA -0.097 44.990 45.100 -0.022 0.000 0.796 211 G HN 0.400 nan 8.290 nan 0.000 0.485 212 V N 0.464 120.471 119.914 0.154 0.000 2.448 212 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 212 V C 0.405 176.586 176.094 0.144 0.000 1.025 212 V CA -0.768 61.610 62.300 0.129 0.000 0.859 212 V CB 1.553 33.407 31.823 0.052 0.000 0.988 212 V HN 0.614 nan 8.190 nan 0.000 0.431 213 V N 4.193 124.167 119.914 0.099 0.000 2.539 213 V HA 0.026 4.146 4.120 -0.000 0.000 0.300 213 V C 1.075 177.104 176.094 -0.108 0.000 1.019 213 V CA 1.404 63.600 62.300 -0.173 0.000 1.160 213 V CB 0.676 32.449 31.823 -0.083 0.000 0.901 213 V HN 1.109 nan 8.190 nan 0.000 0.481 214 S N 5.204 120.791 115.700 -0.188 0.000 3.214 214 S HA 0.407 4.876 4.470 -0.000 0.000 0.182 214 S C -0.071 174.643 174.600 0.190 0.000 0.728 214 S CA 0.048 58.321 58.200 0.122 0.000 0.814 214 S CB 0.536 63.859 63.200 0.205 0.000 0.859 214 S HN 0.872 nan 8.310 nan 0.000 0.647 215 W N 0.294 121.502 121.300 -0.154 0.000 3.018 215 W HA 0.686 5.346 4.660 -0.001 0.000 0.382 215 W C -0.492 175.961 176.519 -0.111 0.000 1.161 215 W CA -0.443 56.819 57.345 -0.139 0.000 1.144 215 W CB 0.353 29.727 29.460 -0.143 0.000 1.499 215 W HN 0.735 nan 8.180 nan 0.000 0.596 216 G N 0.203 109.008 108.800 0.008 0.000 2.355 216 G HA2 0.309 4.268 3.960 -0.000 0.000 0.296 216 G HA3 0.309 4.268 3.960 -0.000 0.000 0.296 216 G C -2.019 173.021 174.900 0.234 0.000 1.507 216 G CA -0.821 44.193 45.100 -0.143 0.000 0.823 216 G HN 0.809 nan 8.290 nan 0.000 0.569 220 c N 0.810 119.414 118.600 0.008 0.000 3.074 220 c HA 0.777 5.347 4.570 -0.000 0.000 0.224 220 c C -0.431 173.653 174.090 -0.009 0.000 1.988 220 c CA -0.587 55.742 56.329 -0.000 0.000 1.470 220 c CB -0.832 41.685 42.510 0.011 0.000 2.762 220 c HN 0.589 nan 8.230 nan 0.000 0.502 221 Q N 0.096 119.868 119.800 -0.047 0.000 2.898 221 Q HA 0.157 4.496 4.340 -0.000 0.000 0.228 221 Q C -3.142 172.806 176.000 -0.087 0.000 1.012 221 Q CA -0.701 55.067 55.803 -0.059 0.000 0.972 221 Q CB 0.770 29.471 28.738 -0.062 0.000 2.038 221 Q HN 0.017 nan 8.270 nan 0.000 0.497 222 P HA 0.072 nan 4.420 nan 0.000 0.262 222 P C -0.263 176.959 177.300 -0.129 0.000 1.182 222 P CA 0.757 63.806 63.100 -0.084 0.000 0.761 222 P CB 0.152 31.815 31.700 -0.062 0.000 0.795 223 N N 1.108 119.726 118.700 -0.136 0.000 2.741 223 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 223 N C -0.484 174.796 175.510 -0.385 0.000 1.115 223 N CA 0.216 53.154 53.050 -0.187 0.000 0.724 223 N CB -0.520 37.878 38.487 -0.149 0.000 1.090 223 N HN 0.392 nan 8.380 nan 0.000 0.558 224 R N -0.407 119.866 120.500 -0.380 0.000 2.655 224 R HA 0.242 4.582 4.340 -0.000 0.000 0.261 224 R C -2.679 173.489 176.300 -0.219 0.000 1.624 224 R CA -1.085 54.627 56.100 -0.647 0.000 1.655 224 R CB 0.776 30.791 30.300 -0.476 0.000 1.356 224 R HN 0.175 nan 8.270 nan 0.000 0.684 225 P HA 0.041 nan 4.420 nan 0.000 0.272 225 P C 0.517 177.857 177.300 0.067 0.000 1.223 225 P CA 0.011 63.140 63.100 0.048 0.000 0.784 225 P CB 0.898 32.634 31.700 0.060 0.000 0.923 226 G N 2.100 110.911 108.800 0.019 0.000 2.491 226 G HA2 0.339 4.298 3.960 -0.000 0.000 0.238 226 G HA3 0.339 4.298 3.960 -0.000 0.000 0.238 226 G C -0.279 174.540 174.900 -0.135 0.000 1.277 226 G CA -0.321 44.734 45.100 -0.075 0.000 0.851 226 G HN 0.392 nan 8.290 nan 0.000 0.573 227 I N 1.477 121.736 120.570 -0.518 0.000 2.436 227 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 227 I C -1.028 174.803 176.117 -0.476 0.000 1.010 227 I CA -1.124 59.862 61.300 -0.523 0.000 1.098 227 I CB 1.346 38.639 38.000 -1.177 0.000 1.266 227 I HN 0.342 nan 8.210 nan 0.000 0.434 228 Y N 2.612 122.811 120.300 -0.168 0.000 2.485 228 Y HA 0.403 4.952 4.550 -0.000 0.000 0.345 228 Y C 0.842 176.736 175.900 -0.010 0.000 0.998 228 Y CA -1.083 56.975 58.100 -0.070 0.000 1.059 228 Y CB 1.449 39.862 38.460 -0.079 0.000 1.234 228 Y HN 0.411 nan 8.280 nan 0.000 0.461 229 T N 3.083 117.735 114.554 0.164 0.000 2.853 229 T HA 0.104 4.454 4.350 -0.000 0.000 0.298 229 T C 0.287 175.086 174.700 0.165 0.000 0.978 229 T CA -0.401 61.786 62.100 0.144 0.000 1.152 229 T CB 0.001 68.922 68.868 0.089 0.000 0.914 229 T HN 0.421 nan 8.240 nan 0.000 0.539 230 R N 3.630 124.229 120.500 0.166 0.000 2.291 230 R HA 0.171 4.510 4.340 -0.000 0.000 0.333 230 R C 1.013 177.463 176.300 0.251 0.000 1.082 230 R CA -0.279 55.921 56.100 0.167 0.000 0.948 230 R CB 0.007 30.392 30.300 0.143 0.000 1.009 230 R HN 0.530 nan 8.270 nan 0.000 0.460 231 V N 3.346 123.381 119.914 0.202 0.000 2.343 231 V HA -0.286 3.833 4.120 -0.000 0.000 0.247 231 V C 2.375 178.611 176.094 0.238 0.000 1.051 231 V CA 2.409 64.846 62.300 0.228 0.000 1.036 231 V CB -0.693 31.212 31.823 0.138 0.000 0.654 231 V HN 0.978 nan 8.190 nan 0.000 0.451 232 T N -1.998 112.689 114.554 0.222 0.000 2.822 232 T HA -0.337 4.012 4.350 -0.000 0.000 0.270 232 T C 1.793 176.563 174.700 0.117 0.000 1.064 232 T CA 2.041 64.244 62.100 0.171 0.000 1.131 232 T CB -0.680 68.293 68.868 0.174 0.000 0.858 232 T HN 0.519 nan 8.240 nan 0.000 0.483 233 Y N 0.998 121.277 120.300 -0.036 0.000 2.439 233 Y HA 0.077 4.627 4.550 -0.000 0.000 0.292 233 Y C 1.047 176.689 175.900 -0.430 0.000 1.130 233 Y CA 0.399 58.337 58.100 -0.270 0.000 1.254 233 Y CB -0.028 38.176 38.460 -0.428 0.000 1.000 233 Y HN 0.288 nan 8.280 nan 0.000 0.554 234 Y N -1.330 119.131 120.300 0.269 0.000 2.584 234 Y HA 0.169 4.718 4.550 -0.001 0.000 0.254 234 Y C 1.571 177.572 175.900 0.168 0.000 1.177 234 Y CA -0.457 57.800 58.100 0.262 0.000 1.216 234 Y CB -0.199 38.439 38.460 0.297 0.000 1.172 234 Y HN -0.010 nan 8.280 nan 0.000 0.529 235 L N -0.246 121.055 121.223 0.129 0.000 2.021 235 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 235 L C 1.717 178.504 176.870 -0.139 0.000 1.074 235 L CA 1.656 56.451 54.840 -0.075 0.000 0.760 235 L CB -0.298 41.745 42.059 -0.027 0.000 0.889 235 L HN 0.198 nan 8.230 nan 0.000 0.433 236 D N -1.071 119.317 120.400 -0.020 0.000 2.133 236 D HA -0.246 4.394 4.640 -0.000 0.000 0.195 236 D C 1.614 177.668 176.300 -0.409 0.000 0.997 236 D CA 1.194 55.121 54.000 -0.122 0.000 0.840 236 D CB -0.274 40.499 40.800 -0.044 0.000 0.947 236 D HN 0.435 nan 8.370 nan 0.000 0.452 237 W N 1.358 122.510 121.300 -0.247 0.000 2.378 237 W HA -0.062 4.598 4.660 -0.000 0.000 0.313 237 W C 2.122 178.564 176.519 -0.130 0.000 1.197 237 W CA 1.051 58.290 57.345 -0.178 0.000 1.304 237 W CB -0.569 28.989 29.460 0.163 0.000 1.148 237 W HN -0.126 nan 8.180 nan 0.000 0.494 238 I N -0.169 120.338 120.570 -0.106 0.000 2.194 238 I HA -0.400 3.770 4.170 -0.000 0.000 0.246 238 I C 1.934 177.809 176.117 -0.403 0.000 1.093 238 I CA 1.974 63.070 61.300 -0.341 0.000 1.355 238 I CB -0.811 37.059 38.000 -0.217 0.000 1.046 238 I HN 0.092 nan 8.210 nan 0.000 0.413 239 H N -1.221 117.674 119.070 -0.292 0.000 2.556 239 H HA -0.042 4.514 4.556 -0.000 0.000 0.268 239 H C 1.325 176.492 175.328 -0.269 0.000 0.996 239 H CA 0.029 55.917 56.048 -0.267 0.000 1.157 239 H CB 0.125 29.785 29.762 -0.169 0.000 1.355 239 H HN 0.344 nan 8.280 nan 0.000 0.597 240 H N -1.302 117.555 119.070 -0.355 0.000 2.539 240 H HA 0.012 4.568 4.556 -0.001 0.000 0.267 240 H C 0.452 175.219 175.328 -0.934 0.000 0.982 240 H CA 0.551 56.240 56.048 -0.599 0.000 1.146 240 H CB 0.359 29.684 29.762 -0.727 0.000 1.382 240 H HN 0.517 nan 8.280 nan 0.000 0.577 241 Y N -1.518 118.543 120.300 -0.399 0.000 2.820 241 Y HA 0.176 4.726 4.550 -0.000 0.000 0.261 241 Y C 0.785 176.140 175.900 -0.909 0.000 1.123 241 Y CA -0.158 57.560 58.100 -0.636 0.000 1.217 241 Y CB 0.775 38.688 38.460 -0.910 0.000 1.432 241 Y HN -0.254 nan 8.280 nan 0.000 0.461 242 V N 5.264 124.725 119.914 -0.755 0.000 2.368 242 V HA 0.248 4.368 4.120 -0.000 0.000 0.266 242 V C -2.190 173.721 176.094 -0.305 0.000 1.045 242 V CA -2.126 59.693 62.300 -0.801 0.000 0.899 242 V CB 0.394 31.835 31.823 -0.636 0.000 1.006 242 V HN 0.005 nan 8.190 nan 0.000 0.470 243 P HA 0.082 nan 4.420 nan 0.000 0.266 243 P C -0.064 177.224 177.300 -0.021 0.000 1.195 243 P CA -0.201 62.845 63.100 -0.090 0.000 0.768 243 P CB 0.718 32.407 31.700 -0.018 0.000 0.838 244 K N 0.000 120.344 120.400 -0.094 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 244 K CB 0.000 32.372 32.500 -0.214 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543