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 2bgc_1_H DATA FIRST_RESID 3 DATA SEQUENCE AQAEEFKKYL ETNGIKPKQF HKKELIFNQW DPQEYCIFLY DGITKLTSIS DATA SEQUENCE ENGTIMNLQY YKGAFVIMSG FIDTETSVGY YNLEVISEQA TAYVIKINEL DATA SEQUENCE KELLSKNLTH FFYVFQTLQK QVSYSLAKFN DFSINGKLGS ICSQLLILTY DATA SEQUENCE VYGKETPDGI KITLDNLTMQ ELXXXXXXXX XSAVSRIISK LKQEKVIVYK DATA SEQUENCE NSCFYVQNLD YLKRYAPKLD EWFYLAXPAT WGK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.596 177.584 0.020 0.000 1.274 3 A CA 0.000 52.103 52.037 0.110 0.000 0.836 3 A CB 0.000 19.188 19.000 0.313 0.000 0.831 4 Q N 1.121 120.824 119.800 -0.162 0.000 2.271 4 Q HA 0.730 5.070 4.340 0.000 0.000 0.268 4 Q C 0.562 176.318 176.000 -0.406 0.000 1.021 4 Q CA 0.285 55.996 55.803 -0.154 0.000 0.802 4 Q CB 1.929 30.646 28.738 -0.036 0.000 1.282 4 Q HN 1.698 nan 8.270 nan 0.000 0.431 5 A N 3.209 125.914 122.820 -0.192 0.000 1.908 5 A HA -0.197 4.123 4.320 0.000 0.000 0.218 5 A C 1.569 179.278 177.584 0.207 0.000 1.181 5 A CA 2.041 54.122 52.037 0.074 0.000 0.627 5 A CB -0.391 18.881 19.000 0.452 0.000 0.818 5 A HN 0.808 nan 8.150 nan 0.000 0.445 6 E N -0.114 120.202 120.200 0.192 0.000 2.118 6 E HA -0.164 4.186 4.350 0.000 0.000 0.195 6 E C 2.001 178.639 176.600 0.064 0.000 0.992 6 E CA 1.427 57.932 56.400 0.175 0.000 0.804 6 E CB -0.107 29.687 29.700 0.156 0.000 0.741 6 E HN 0.555 nan 8.360 nan 0.000 0.458 7 E N -0.676 119.546 120.200 0.038 0.000 2.107 7 E HA -0.131 4.219 4.350 0.000 0.000 0.191 7 E C 1.875 178.477 176.600 0.004 0.000 0.982 7 E CA 0.455 56.898 56.400 0.071 0.000 0.809 7 E CB -0.384 29.404 29.700 0.147 0.000 0.756 7 E HN 0.294 nan 8.360 nan 0.000 0.459 8 F N 2.498 122.248 119.950 -0.333 0.000 2.134 8 F HA -0.161 4.366 4.527 0.000 0.000 0.299 8 F C 2.343 177.834 175.800 -0.515 0.000 1.097 8 F CA 1.493 59.134 58.000 -0.598 0.000 1.264 8 F CB -0.147 38.403 39.000 -0.750 0.000 1.001 8 F HN -0.105 nan 8.300 nan 0.000 0.479 9 K N 0.594 120.783 120.400 -0.351 0.000 2.020 9 K HA -0.281 4.039 4.320 0.000 0.000 0.212 9 K C 2.096 178.464 176.600 -0.386 0.000 1.050 9 K CA 2.198 58.242 56.287 -0.404 0.000 0.929 9 K CB -0.220 32.168 32.500 -0.186 0.000 0.714 9 K HN 0.248 nan 8.250 nan 0.000 0.443 10 K N -0.539 119.740 120.400 -0.202 0.000 2.057 10 K HA -0.200 4.120 4.320 0.000 0.000 0.207 10 K C 2.176 178.689 176.600 -0.146 0.000 1.049 10 K CA 1.717 57.928 56.287 -0.127 0.000 0.931 10 K CB -0.410 32.071 32.500 -0.031 0.000 0.714 10 K HN 0.222 nan 8.250 nan 0.000 0.440 11 Y N 1.761 121.851 120.300 -0.349 0.000 2.181 11 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 11 Y C 1.644 177.295 175.900 -0.414 0.000 1.146 11 Y CA 1.330 59.209 58.100 -0.368 0.000 1.164 11 Y CB -0.213 37.880 38.460 -0.610 0.000 0.982 11 Y HN -0.059 nan 8.280 nan 0.000 0.515 12 L N -0.318 120.535 121.223 -0.617 0.000 1.994 12 L HA -0.214 4.126 4.340 0.000 0.000 0.208 12 L C 2.411 179.044 176.870 -0.395 0.000 1.071 12 L CA 1.879 56.333 54.840 -0.645 0.000 0.745 12 L CB -0.709 40.846 42.059 -0.840 0.000 0.892 12 L HN 0.194 nan 8.230 nan 0.000 0.431 13 E N -0.257 119.762 120.200 -0.301 0.000 2.058 13 E HA -0.217 4.133 4.350 0.000 0.000 0.194 13 E C 2.027 178.546 176.600 -0.135 0.000 0.997 13 E CA 1.894 58.218 56.400 -0.126 0.000 0.801 13 E CB -0.142 29.518 29.700 -0.067 0.000 0.746 13 E HN 0.372 nan 8.360 nan 0.000 0.450 14 T N 0.900 115.357 114.554 -0.162 0.000 2.977 14 T HA -0.067 4.283 4.350 0.000 0.000 0.271 14 T C 1.077 175.666 174.700 -0.186 0.000 1.105 14 T CA 0.681 62.700 62.100 -0.135 0.000 1.116 14 T CB -0.076 68.737 68.868 -0.091 0.000 0.878 14 T HN 0.104 nan 8.240 nan 0.000 0.509 15 N N -0.074 118.454 118.700 -0.286 0.000 2.273 15 N HA 0.215 4.955 4.740 0.000 0.000 0.231 15 N C 1.306 176.700 175.510 -0.193 0.000 1.134 15 N CA 0.532 53.405 53.050 -0.295 0.000 0.856 15 N CB 0.969 39.144 38.487 -0.520 0.000 1.068 15 N HN 0.479 nan 8.380 nan 0.000 0.510 16 G N 1.007 109.727 108.800 -0.134 0.000 2.253 16 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 16 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 16 G C 0.146 175.017 174.900 -0.049 0.000 0.998 16 G CA -0.204 44.849 45.100 -0.079 0.000 0.621 16 G HN 0.284 nan 8.290 nan 0.000 0.524 17 I N 2.367 122.902 120.570 -0.060 0.000 2.363 17 I HA 0.366 4.536 4.170 0.000 0.000 0.292 17 I C 0.350 176.548 176.117 0.135 0.000 1.075 17 I CA -0.173 61.140 61.300 0.021 0.000 1.333 17 I CB 0.961 38.958 38.000 -0.005 0.000 1.415 17 I HN -0.080 nan 8.210 nan 0.000 0.502 18 K N 8.225 128.690 120.400 0.109 0.000 2.123 18 K HA 0.580 4.900 4.320 0.000 0.000 0.248 18 K C -2.440 174.108 176.600 -0.086 0.000 0.969 18 K CA -2.231 54.104 56.287 0.080 0.000 0.882 18 K CB 0.512 33.009 32.500 -0.006 0.000 1.080 18 K HN 0.181 nan 8.250 nan 0.000 0.441 19 P HA 0.223 nan 4.420 nan 0.000 0.280 19 P C -0.777 176.297 177.300 -0.376 0.000 1.244 19 P CA -0.417 62.237 63.100 -0.743 0.000 0.784 19 P CB 0.807 32.087 31.700 -0.700 0.000 0.913 20 K N 2.111 122.304 120.400 -0.345 0.000 2.164 20 K HA 0.388 4.708 4.320 0.000 0.000 0.258 20 K C -0.479 175.848 176.600 -0.454 0.000 0.951 20 K CA -0.638 55.411 56.287 -0.396 0.000 0.844 20 K CB 1.139 33.372 32.500 -0.446 0.000 1.099 20 K HN 0.150 nan 8.250 nan 0.000 0.435 21 Q N 2.437 121.914 119.800 -0.539 0.000 2.256 21 Q HA 0.491 4.831 4.340 0.000 0.000 0.257 21 Q C -1.562 173.961 176.000 -0.796 0.000 0.936 21 Q CA -0.119 55.418 55.803 -0.443 0.000 0.903 21 Q CB 0.729 29.300 28.738 -0.278 0.000 1.263 21 Q HN 0.541 nan 8.270 nan 0.000 0.440 22 F N 1.533 121.273 119.950 -0.351 0.000 2.577 22 F HA 0.504 5.031 4.527 0.000 0.000 0.318 22 F C 0.098 175.603 175.800 -0.492 0.000 1.065 22 F CA -0.820 56.950 58.000 -0.382 0.000 0.929 22 F CB 1.686 40.579 39.000 -0.178 0.000 1.237 22 F HN 0.484 nan 8.300 nan 0.000 0.468 23 H N -0.005 119.169 119.070 0.172 0.000 2.670 23 H HA 0.309 4.865 4.556 -0.000 0.000 0.361 23 H C -0.637 174.746 175.328 0.091 0.000 1.169 23 H CA -1.268 54.840 56.048 0.099 0.000 1.198 23 H CB 1.628 31.423 29.762 0.055 0.000 1.700 23 H HN 0.437 nan 8.280 nan 0.000 0.542 24 K N 1.458 121.972 120.400 0.191 0.000 2.548 24 K HA -0.201 4.119 4.320 0.000 0.000 0.277 24 K C 0.379 177.037 176.600 0.096 0.000 1.001 24 K CA 0.733 57.087 56.287 0.112 0.000 1.102 24 K CB 0.228 32.779 32.500 0.086 0.000 0.848 24 K HN 0.631 nan 8.250 nan 0.000 0.487 25 K N 0.081 120.520 120.400 0.065 0.000 3.584 25 K HA -0.253 4.067 4.320 0.000 0.000 0.300 25 K C -0.436 176.196 176.600 0.053 0.000 1.285 25 K CA 1.595 57.912 56.287 0.051 0.000 1.008 25 K CB -1.249 31.282 32.500 0.051 0.000 1.271 25 K HN 0.765 nan 8.250 nan 0.000 0.447 26 E N 0.953 121.201 120.200 0.080 0.000 2.390 26 E HA 0.206 4.556 4.350 0.000 0.000 0.261 26 E C -0.173 176.431 176.600 0.006 0.000 1.076 26 E CA -0.227 56.225 56.400 0.088 0.000 0.905 26 E CB 0.481 30.289 29.700 0.180 0.000 0.984 26 E HN -0.011 nan 8.360 nan 0.000 0.427 27 L N 4.212 125.433 121.223 -0.004 0.000 2.280 27 L HA 0.238 4.578 4.340 0.000 0.000 0.287 27 L C 0.977 177.751 176.870 -0.160 0.000 1.023 27 L CA 0.212 54.990 54.840 -0.103 0.000 0.819 27 L CB 0.844 42.872 42.059 -0.052 0.000 1.212 27 L HN 0.712 nan 8.230 nan 0.000 0.420 28 I N 3.414 123.749 120.570 -0.392 0.000 2.226 28 I HA -0.205 3.965 4.170 0.000 0.000 0.245 28 I C 0.635 176.644 176.117 -0.179 0.000 1.100 28 I CA 1.521 62.506 61.300 -0.524 0.000 1.374 28 I CB -0.061 37.483 38.000 -0.760 0.000 1.057 28 I HN 0.511 nan 8.210 nan 0.000 0.413 29 F N 0.911 120.779 119.950 -0.137 0.000 2.599 29 F HA 0.575 5.102 4.527 0.000 0.000 0.311 29 F C -0.768 175.041 175.800 0.015 0.000 1.076 29 F CA -1.728 56.253 58.000 -0.032 0.000 0.937 29 F CB 0.582 39.606 39.000 0.040 0.000 1.282 29 F HN -0.060 nan 8.300 nan 0.000 0.460 30 N N 0.535 119.425 118.700 0.318 0.000 2.335 30 N HA 0.273 5.013 4.740 0.000 0.000 0.304 30 N C 0.136 175.765 175.510 0.199 0.000 1.135 30 N CA -0.631 52.542 53.050 0.204 0.000 0.817 30 N CB 1.700 40.300 38.487 0.189 0.000 1.294 30 N HN 0.857 nan 8.380 nan 0.000 0.497 31 Q N -0.365 119.438 119.800 0.004 0.000 2.437 31 Q HA -0.038 4.302 4.340 0.000 0.000 0.210 31 Q C -0.085 175.675 176.000 -0.401 0.000 0.972 31 Q CA 1.010 56.672 55.803 -0.236 0.000 0.903 31 Q CB -0.236 28.234 28.738 -0.445 0.000 0.967 31 Q HN 0.825 nan 8.270 nan 0.000 0.486 32 W N 0.915 122.292 121.300 0.129 0.000 3.211 32 W HA 0.220 4.880 4.660 0.000 0.000 0.292 32 W C 0.162 176.717 176.519 0.061 0.000 1.268 32 W CA -0.838 56.569 57.345 0.104 0.000 1.702 32 W CB 0.507 30.027 29.460 0.100 0.000 1.092 32 W HN 0.029 nan 8.180 nan 0.000 0.643 33 D N 1.945 122.470 120.400 0.208 0.000 2.358 33 D HA 0.030 4.670 4.640 0.000 0.000 0.258 33 D C -1.054 175.267 176.300 0.034 0.000 1.223 33 D CA -1.669 52.423 54.000 0.153 0.000 0.886 33 D CB 1.469 42.395 40.800 0.210 0.000 1.120 33 D HN -0.055 nan 8.370 nan 0.000 0.482 34 P HA -0.068 nan 4.420 nan 0.000 0.233 34 P C 0.327 177.549 177.300 -0.130 0.000 1.167 34 P CA 0.281 63.353 63.100 -0.046 0.000 0.770 34 P CB 0.363 32.060 31.700 -0.005 0.000 0.837 35 Q N 1.278 120.978 119.800 -0.167 0.000 2.297 35 Q HA 0.126 4.466 4.340 0.000 0.000 0.267 35 Q C -0.169 175.479 176.000 -0.587 0.000 1.006 35 Q CA 0.533 56.104 55.803 -0.387 0.000 0.896 35 Q CB 0.560 29.005 28.738 -0.490 0.000 1.186 35 Q HN 0.293 nan 8.270 nan 0.000 0.392 36 E N 2.213 122.074 120.200 -0.566 0.000 2.242 36 E HA 0.432 4.782 4.350 0.000 0.000 0.275 36 E C -1.139 175.078 176.600 -0.639 0.000 1.002 36 E CA -0.268 55.814 56.400 -0.531 0.000 0.841 36 E CB 0.987 30.491 29.700 -0.328 0.000 1.109 36 E HN 0.345 nan 8.360 nan 0.000 0.394 37 Y N -0.224 119.930 120.300 -0.243 0.000 2.581 37 Y HA 0.396 4.946 4.550 -0.000 0.000 0.345 37 Y C -0.715 175.097 175.900 -0.147 0.000 1.036 37 Y CA -1.234 56.769 58.100 -0.161 0.000 1.042 37 Y CB 1.592 39.972 38.460 -0.134 0.000 1.289 37 Y HN 0.519 nan 8.280 nan 0.000 0.471 38 C N 4.965 124.349 119.300 0.140 0.000 2.264 38 C HA 0.702 5.162 4.460 0.000 0.000 0.324 38 C C -0.893 174.203 174.990 0.177 0.000 1.267 38 C CA -0.605 58.478 59.018 0.109 0.000 1.618 38 C CB -1.625 26.172 27.740 0.096 0.000 2.278 38 C HN 0.537 nan 8.230 nan 0.000 0.499 39 I N 6.873 127.543 120.570 0.167 0.000 2.312 39 I HA 0.259 4.429 4.170 0.000 0.000 0.290 39 I C -0.159 176.129 176.117 0.285 0.000 1.008 39 I CA -0.521 60.899 61.300 0.199 0.000 1.226 39 I CB 0.762 38.853 38.000 0.152 0.000 1.371 39 I HN 0.627 nan 8.210 nan 0.000 0.468 40 F N 8.629 128.721 119.950 0.237 0.000 2.368 40 F HA 0.356 4.883 4.527 0.000 0.000 0.362 40 F C -0.285 175.729 175.800 0.357 0.000 1.137 40 F CA -1.122 57.075 58.000 0.328 0.000 1.161 40 F CB 0.697 39.953 39.000 0.427 0.000 1.265 40 F HN 0.341 nan 8.300 nan 0.000 0.530 41 L N 8.265 129.456 121.223 -0.053 0.000 2.363 41 L HA 0.139 4.479 4.340 0.000 0.000 0.286 41 L C 0.170 176.871 176.870 -0.281 0.000 1.106 41 L CA 0.137 54.920 54.840 -0.095 0.000 0.859 41 L CB -0.141 41.922 42.059 0.006 0.000 1.223 41 L HN 0.731 nan 8.230 nan 0.000 0.446 42 Y N 3.911 123.973 120.300 -0.398 0.000 2.153 42 Y HA 0.074 4.624 4.550 0.000 0.000 0.289 42 Y C 0.577 176.431 175.900 -0.078 0.000 1.119 42 Y CA 1.214 59.106 58.100 -0.346 0.000 1.116 42 Y CB 0.281 38.720 38.460 -0.035 0.000 1.004 42 Y HN 0.768 nan 8.280 nan 0.000 0.501 43 D N -0.734 119.571 120.400 -0.158 0.000 2.661 43 D HA 0.477 5.117 4.640 0.000 0.000 0.228 43 D C -0.268 176.018 176.300 -0.023 0.000 1.210 43 D CA 0.253 54.152 54.000 -0.168 0.000 0.826 43 D CB 1.698 42.329 40.800 -0.283 0.000 1.542 43 D HN 0.581 nan 8.370 nan 0.000 0.447 44 G N -0.223 108.579 108.800 0.002 0.000 2.371 44 G HA2 0.219 4.179 3.960 0.000 0.000 0.663 44 G HA3 0.219 4.179 3.960 0.000 0.000 0.663 44 G C -1.489 173.457 174.900 0.075 0.000 1.311 44 G CA -0.562 44.566 45.100 0.045 0.000 0.985 44 G HN 0.657 nan 8.290 nan 0.000 0.566 45 I N 1.141 121.769 120.570 0.097 0.000 2.509 45 I HA 0.718 4.888 4.170 0.000 0.000 0.293 45 I C 0.628 176.824 176.117 0.131 0.000 1.020 45 I CA -0.394 60.994 61.300 0.146 0.000 1.088 45 I CB 2.447 40.544 38.000 0.161 0.000 1.267 45 I HN 1.002 nan 8.210 nan 0.000 0.430 46 T N 2.029 116.689 114.554 0.176 0.000 2.812 46 T HA 0.687 5.037 4.350 0.000 0.000 0.294 46 T C -1.085 173.722 174.700 0.178 0.000 1.159 46 T CA -0.992 61.186 62.100 0.129 0.000 1.008 46 T CB 2.375 71.276 68.868 0.054 0.000 1.289 46 T HN 0.707 nan 8.240 nan 0.000 0.514 47 K N 0.600 121.036 120.400 0.061 0.000 2.469 47 K HA 0.745 5.065 4.320 0.000 0.000 0.254 47 K C -1.662 174.910 176.600 -0.046 0.000 0.939 47 K CA -1.165 55.096 56.287 -0.043 0.000 0.812 47 K CB 2.242 34.617 32.500 -0.208 0.000 1.301 47 K HN 0.528 nan 8.250 nan 0.000 0.433 48 L N 2.219 123.420 121.223 -0.038 0.000 2.289 48 L HA 0.439 4.779 4.340 0.000 0.000 0.285 48 L C -0.654 176.166 176.870 -0.083 0.000 1.049 48 L CA 0.482 55.298 54.840 -0.040 0.000 0.804 48 L CB 1.579 43.672 42.059 0.058 0.000 1.195 48 L HN 0.973 nan 8.230 nan 0.000 0.428 49 T N 0.624 115.164 114.554 -0.023 0.000 2.916 49 T HA 0.704 5.054 4.350 0.000 0.000 0.292 49 T C -0.456 174.347 174.700 0.171 0.000 1.055 49 T CA -0.735 61.380 62.100 0.025 0.000 1.009 49 T CB 1.650 70.515 68.868 -0.005 0.000 1.118 49 T HN 0.506 nan 8.240 nan 0.000 0.497 50 S N 0.676 116.471 115.700 0.159 0.000 2.526 50 S HA 0.710 5.180 4.470 0.000 0.000 0.293 50 S C -0.544 174.087 174.600 0.052 0.000 1.092 50 S CA -1.014 57.273 58.200 0.145 0.000 0.980 50 S CB 0.412 63.731 63.200 0.198 0.000 1.048 50 S HN 0.827 nan 8.310 nan 0.000 0.483 51 I N 1.872 122.451 120.570 0.015 0.000 2.411 51 I HA 0.567 4.737 4.170 0.000 0.000 0.284 51 I C 0.342 176.467 176.117 0.014 0.000 1.012 51 I CA -0.718 60.597 61.300 0.025 0.000 1.119 51 I CB 1.437 39.468 38.000 0.052 0.000 1.261 51 I HN 0.533 nan 8.210 nan 0.000 0.448 52 S N 3.183 118.892 115.700 0.014 0.000 2.606 52 S HA 0.067 4.537 4.470 0.000 0.000 0.257 52 S C 1.016 175.637 174.600 0.035 0.000 1.327 52 S CA 0.187 58.392 58.200 0.008 0.000 0.984 52 S CB 1.338 64.542 63.200 0.007 0.000 0.941 52 S HN 0.868 nan 8.310 nan 0.000 0.576 53 E N 1.245 121.464 120.200 0.031 0.000 2.110 53 E HA -0.243 4.107 4.350 0.000 0.000 0.193 53 E C 1.494 178.117 176.600 0.037 0.000 0.988 53 E CA 1.478 57.905 56.400 0.045 0.000 0.804 53 E CB -0.401 29.318 29.700 0.031 0.000 0.745 53 E HN 0.722 nan 8.360 nan 0.000 0.458 54 N N 0.280 118.996 118.700 0.027 0.000 2.069 54 N HA -0.205 4.535 4.740 0.000 0.000 0.196 54 N C 1.669 177.197 175.510 0.030 0.000 1.024 54 N CA 1.981 55.045 53.050 0.024 0.000 0.869 54 N CB -0.696 37.803 38.487 0.020 0.000 1.035 54 N HN 0.450 nan 8.380 nan 0.000 0.434 55 G N -1.550 107.272 108.800 0.036 0.000 2.296 55 G HA2 -0.211 3.749 3.960 0.000 0.000 0.188 55 G HA3 -0.211 3.749 3.960 0.000 0.000 0.188 55 G C -0.003 174.920 174.900 0.037 0.000 1.000 55 G CA 0.186 45.311 45.100 0.042 0.000 0.672 55 G HN 0.458 nan 8.290 nan 0.000 0.483 56 T N 1.660 116.233 114.554 0.031 0.000 2.946 56 T HA 0.432 4.782 4.350 0.000 0.000 0.312 56 T C 0.598 175.315 174.700 0.029 0.000 1.066 56 T CA 0.492 62.609 62.100 0.027 0.000 1.138 56 T CB 1.338 70.220 68.868 0.023 0.000 1.014 56 T HN 0.412 nan 8.240 nan 0.000 0.544 57 I N 2.706 123.292 120.570 0.026 0.000 2.377 57 I HA 0.388 4.558 4.170 0.000 0.000 0.293 57 I C 0.173 176.300 176.117 0.016 0.000 0.987 57 I CA -0.674 60.640 61.300 0.024 0.000 1.185 57 I CB 1.452 39.464 38.000 0.021 0.000 1.341 57 I HN 0.366 nan 8.210 nan 0.000 0.455 58 M N 5.154 124.764 119.600 0.016 0.000 2.436 58 M HA 0.304 4.784 4.480 0.000 0.000 0.331 58 M C -0.749 175.536 176.300 -0.025 0.000 1.135 58 M CA -0.473 54.828 55.300 0.002 0.000 0.987 58 M CB 1.787 34.394 32.600 0.011 0.000 1.687 58 M HN 0.555 nan 8.290 nan 0.000 0.445 59 N N 2.905 121.565 118.700 -0.066 0.000 2.406 59 N HA 0.242 4.982 4.740 0.000 0.000 0.251 59 N C 0.557 175.969 175.510 -0.163 0.000 1.069 59 N CA -0.260 52.703 53.050 -0.144 0.000 0.947 59 N CB 0.799 39.165 38.487 -0.202 0.000 1.111 59 N HN 0.599 nan 8.380 nan 0.000 0.497 60 L N 2.179 123.302 121.223 -0.166 0.000 2.162 60 L HA 0.131 4.471 4.340 0.000 0.000 0.205 60 L C 0.809 177.536 176.870 -0.239 0.000 1.086 60 L CA 0.820 55.549 54.840 -0.185 0.000 0.778 60 L CB -0.059 41.872 42.059 -0.213 0.000 0.928 60 L HN 0.653 nan 8.230 nan 0.000 0.446 61 Q N -2.030 117.588 119.800 -0.303 0.000 2.617 61 Q HA 0.217 4.557 4.340 0.000 0.000 0.270 61 Q C -1.798 173.901 176.000 -0.500 0.000 0.967 61 Q CA -0.688 54.887 55.803 -0.379 0.000 0.887 61 Q CB 1.204 29.677 28.738 -0.442 0.000 1.516 61 Q HN -0.062 nan 8.270 nan 0.000 0.395 62 Y N 0.867 121.006 120.300 -0.268 0.000 2.301 62 Y HA 0.462 5.012 4.550 -0.000 0.000 0.325 62 Y C -0.680 174.931 175.900 -0.481 0.000 1.203 62 Y CA 0.264 58.241 58.100 -0.205 0.000 1.255 62 Y CB 0.795 39.263 38.460 0.013 0.000 1.232 62 Y HN 0.397 nan 8.280 nan 0.000 0.501 63 Y N 1.311 121.679 120.300 0.114 0.000 2.354 63 Y HA 0.428 4.978 4.550 0.000 0.000 0.330 63 Y C -0.228 175.699 175.900 0.046 0.000 1.011 63 Y CA -1.279 56.810 58.100 -0.018 0.000 1.099 63 Y CB 2.011 40.474 38.460 0.004 0.000 1.179 63 Y HN 0.476 nan 8.280 nan 0.000 0.442 64 K N 1.300 121.785 120.400 0.141 0.000 2.352 64 K HA 0.824 5.144 4.320 0.000 0.000 0.240 64 K C 0.425 177.086 176.600 0.103 0.000 1.017 64 K CA 0.087 56.443 56.287 0.116 0.000 0.851 64 K CB 1.905 34.443 32.500 0.062 0.000 1.261 64 K HN 0.820 nan 8.250 nan 0.000 0.451 65 G N 0.404 109.244 108.800 0.067 0.000 2.525 65 G HA2 -0.162 3.798 3.960 0.000 0.000 0.248 65 G HA3 -0.162 3.798 3.960 0.000 0.000 0.248 65 G C -0.716 174.218 174.900 0.056 0.000 1.238 65 G CA -0.290 44.834 45.100 0.040 0.000 0.926 65 G HN 0.876 nan 8.290 nan 0.000 0.574 66 A N -0.528 122.370 122.820 0.130 0.000 2.309 66 A HA 0.791 5.111 4.320 0.000 0.000 0.290 66 A C -0.538 177.340 177.584 0.490 0.000 1.206 66 A CA 0.586 52.771 52.037 0.247 0.000 0.850 66 A CB 0.381 19.627 19.000 0.409 0.000 1.118 66 A HN 1.940 nan 8.150 nan 0.000 0.523 67 F N 0.908 120.982 119.950 0.207 0.000 2.773 67 F HA 0.503 5.030 4.527 0.000 0.000 0.314 67 F C -0.917 175.028 175.800 0.242 0.000 1.160 67 F CA -0.541 57.595 58.000 0.228 0.000 0.920 67 F CB 1.758 40.862 39.000 0.173 0.000 1.323 67 F HN 0.650 nan 8.300 nan 0.000 0.457 68 V N 4.055 123.813 119.914 -0.260 0.000 2.604 68 V HA 0.824 4.944 4.120 0.000 0.000 0.305 68 V C -1.586 174.404 176.094 -0.174 0.000 1.043 68 V CA -0.444 61.801 62.300 -0.093 0.000 0.888 68 V CB 1.683 33.472 31.823 -0.058 0.000 0.995 68 V HN 0.577 nan 8.190 nan 0.000 0.429 69 I N 7.074 127.595 120.570 -0.082 0.000 2.466 69 I HA 0.570 4.740 4.170 0.000 0.000 0.289 69 I C -0.051 176.051 176.117 -0.025 0.000 1.026 69 I CA -0.263 60.965 61.300 -0.120 0.000 1.078 69 I CB 1.991 39.861 38.000 -0.217 0.000 1.249 69 I HN 0.554 nan 8.210 nan 0.000 0.429 70 M N 4.164 123.724 119.600 -0.066 0.000 2.243 70 M HA 0.302 4.782 4.480 0.000 0.000 0.324 70 M C 0.564 176.740 176.300 -0.207 0.000 1.031 70 M CA -0.394 54.837 55.300 -0.114 0.000 0.949 70 M CB 2.168 34.704 32.600 -0.106 0.000 1.615 70 M HN 0.715 nan 8.290 nan 0.000 0.430 71 S N 0.501 115.993 115.700 -0.347 0.000 2.556 71 S HA 0.328 4.798 4.470 0.000 0.000 0.216 71 S C 0.506 174.880 174.600 -0.376 0.000 0.970 71 S CA -0.139 57.798 58.200 -0.438 0.000 0.912 71 S CB 0.197 62.897 63.200 -0.833 0.000 0.790 71 S HN 0.835 nan 8.310 nan 0.000 0.504 72 G N 0.350 108.948 108.800 -0.337 0.000 2.563 72 G HA2 0.611 4.571 3.960 0.000 0.000 0.302 72 G HA3 0.611 4.571 3.960 0.000 0.000 0.302 72 G C -1.078 173.635 174.900 -0.312 0.000 1.301 72 G CA -0.987 43.924 45.100 -0.315 0.000 0.965 72 G HN 0.179 nan 8.290 nan 0.000 0.480 73 F N 0.872 120.784 119.950 -0.063 0.000 2.538 73 F HA 0.185 4.712 4.527 -0.000 0.000 0.371 73 F C 1.816 177.590 175.800 -0.044 0.000 1.087 73 F CA -0.285 57.692 58.000 -0.038 0.000 1.250 73 F CB 1.241 40.225 39.000 -0.027 0.000 1.110 73 F HN 0.368 nan 8.300 nan 0.000 0.570 74 I N 1.418 122.068 120.570 0.134 0.000 2.493 74 I HA -0.245 3.925 4.170 0.000 0.000 0.254 74 I C 1.616 177.759 176.117 0.043 0.000 1.160 74 I CA 1.493 62.822 61.300 0.047 0.000 1.445 74 I CB -0.002 38.012 38.000 0.022 0.000 1.086 74 I HN 0.682 nan 8.210 nan 0.000 0.433 75 D N -0.442 120.005 120.400 0.077 0.000 2.394 75 D HA -0.117 4.523 4.640 0.000 0.000 0.237 75 D C 2.120 178.437 176.300 0.028 0.000 1.028 75 D CA 1.893 55.915 54.000 0.037 0.000 0.937 75 D CB -0.105 40.710 40.800 0.026 0.000 1.072 75 D HN 0.296 nan 8.370 nan 0.000 0.457 76 T N -1.544 113.032 114.554 0.036 0.000 3.007 76 T HA -0.042 4.308 4.350 0.000 0.000 0.270 76 T C 0.427 175.149 174.700 0.037 0.000 1.107 76 T CA 0.704 62.814 62.100 0.017 0.000 1.118 76 T CB -0.478 68.377 68.868 -0.021 0.000 0.889 76 T HN 0.310 nan 8.240 nan 0.000 0.506 77 E N 1.962 122.200 120.200 0.064 0.000 2.222 77 E HA -0.161 4.189 4.350 0.000 0.000 0.189 77 E C -0.128 176.486 176.600 0.024 0.000 1.415 77 E CA 0.513 56.927 56.400 0.024 0.000 0.689 77 E CB -1.841 27.846 29.700 -0.021 0.000 1.107 77 E HN 0.905 nan 8.360 nan 0.000 0.350 78 T N -3.512 111.103 114.554 0.101 0.000 2.864 78 T HA 0.550 4.900 4.350 0.000 0.000 0.289 78 T C 0.039 174.788 174.700 0.082 0.000 1.082 78 T CA -0.518 61.628 62.100 0.077 0.000 1.009 78 T CB 1.930 70.859 68.868 0.103 0.000 1.234 78 T HN 0.082 nan 8.240 nan 0.000 0.526 79 S N -0.127 115.567 115.700 -0.010 0.000 2.565 79 S HA 0.271 4.741 4.470 0.000 0.000 0.276 79 S C 1.177 175.725 174.600 -0.087 0.000 1.326 79 S CA -0.236 57.876 58.200 -0.145 0.000 1.045 79 S CB 0.376 63.408 63.200 -0.280 0.000 0.918 79 S HN 1.280 nan 8.310 nan 0.000 0.505 80 V N 2.009 121.745 119.914 -0.298 0.000 3.647 80 V HA 0.674 4.794 4.120 0.000 0.000 0.279 80 V C 0.797 176.879 176.094 -0.021 0.000 1.314 80 V CA 0.626 62.742 62.300 -0.306 0.000 1.125 80 V CB -0.954 30.520 31.823 -0.581 0.000 0.907 80 V HN 1.151 nan 8.190 nan 0.000 0.434 81 G N -0.892 107.851 108.800 -0.096 0.000 2.350 81 G HA2 0.326 4.286 3.960 0.000 0.000 0.304 81 G HA3 0.326 4.286 3.960 0.000 0.000 0.304 81 G C -1.864 172.782 174.900 -0.423 0.000 1.421 81 G CA -0.775 44.215 45.100 -0.183 0.000 0.934 81 G HN 0.083 nan 8.290 nan 0.000 0.632 82 Y N 0.996 120.874 120.300 -0.702 0.000 2.721 82 Y HA 0.675 5.225 4.550 0.000 0.000 0.328 82 Y C -0.409 175.104 175.900 -0.645 0.000 1.003 82 Y CA -0.549 57.212 58.100 -0.565 0.000 1.275 82 Y CB 0.826 38.957 38.460 -0.548 0.000 1.097 82 Y HN 0.499 nan 8.280 nan 0.000 0.514 83 Y N 0.490 120.819 120.300 0.048 0.000 2.609 83 Y HA 0.488 5.038 4.550 -0.000 0.000 0.342 83 Y C -0.206 175.773 175.900 0.131 0.000 1.058 83 Y CA -1.723 56.435 58.100 0.096 0.000 1.055 83 Y CB 1.826 40.381 38.460 0.158 0.000 1.292 83 Y HN 0.354 nan 8.280 nan 0.000 0.476 84 N N 1.124 119.913 118.700 0.147 0.000 2.292 84 N HA 0.510 5.250 4.740 0.000 0.000 0.303 84 N C -2.026 173.230 175.510 -0.422 0.000 1.140 84 N CA -0.683 52.281 53.050 -0.142 0.000 0.788 84 N CB 2.916 41.360 38.487 -0.072 0.000 1.361 84 N HN 0.442 nan 8.380 nan 0.000 0.489 85 L N 0.959 121.717 121.223 -0.774 0.000 2.345 85 L HA 0.365 4.705 4.340 0.000 0.000 0.274 85 L C -0.278 176.358 176.870 -0.391 0.000 0.999 85 L CA -0.257 54.192 54.840 -0.651 0.000 0.849 85 L CB 0.861 42.319 42.059 -1.002 0.000 1.220 85 L HN 0.564 nan 8.230 nan 0.000 0.422 86 E N 3.674 123.743 120.200 -0.218 0.000 2.171 86 E HA 0.484 4.834 4.350 0.000 0.000 0.271 86 E C -1.240 175.309 176.600 -0.084 0.000 0.916 86 E CA -0.861 55.459 56.400 -0.133 0.000 0.774 86 E CB 1.790 31.446 29.700 -0.075 0.000 1.128 86 E HN 0.456 nan 8.360 nan 0.000 0.403 87 V N 6.424 126.296 119.914 -0.070 0.000 2.555 87 V HA 0.055 4.175 4.120 0.000 0.000 0.286 87 V C 1.082 177.194 176.094 0.029 0.000 1.044 87 V CA 0.439 62.728 62.300 -0.018 0.000 1.026 87 V CB 0.921 32.746 31.823 0.004 0.000 0.981 87 V HN 0.807 nan 8.190 nan 0.000 0.480 88 I N 2.544 123.146 120.570 0.053 0.000 3.194 88 I HA 0.033 4.203 4.170 0.000 0.000 0.271 88 I C 1.546 177.694 176.117 0.052 0.000 1.150 88 I CA 0.489 61.827 61.300 0.063 0.000 1.440 88 I CB 0.260 38.319 38.000 0.098 0.000 1.276 88 I HN 0.767 nan 8.210 nan 0.000 0.457 89 S N 1.466 117.200 115.700 0.057 0.000 2.580 89 S HA -0.044 4.426 4.470 0.000 0.000 0.266 89 S C 1.124 175.763 174.600 0.066 0.000 1.354 89 S CA -0.193 58.039 58.200 0.053 0.000 1.008 89 S CB 0.920 64.157 63.200 0.062 0.000 0.898 89 S HN 0.376 nan 8.310 nan 0.000 0.555 90 E N 0.846 121.084 120.200 0.063 0.000 2.108 90 E HA -0.215 4.135 4.350 0.000 0.000 0.203 90 E C 0.908 177.587 176.600 0.131 0.000 1.022 90 E CA 1.946 58.395 56.400 0.081 0.000 0.823 90 E CB -0.445 29.293 29.700 0.064 0.000 0.744 90 E HN 0.908 nan 8.360 nan 0.000 0.456 91 Q N -0.242 119.628 119.800 0.116 0.000 2.553 91 Q HA 0.725 5.065 4.340 0.000 0.000 0.293 91 Q C -1.691 174.359 176.000 0.084 0.000 1.038 91 Q CA -0.963 54.911 55.803 0.119 0.000 0.777 91 Q CB 1.901 30.722 28.738 0.138 0.000 1.487 91 Q HN 0.207 nan 8.270 nan 0.000 0.426 92 A N 0.620 123.490 122.820 0.084 0.000 2.574 92 A HA 0.700 5.020 4.320 0.000 0.000 0.297 92 A C -1.294 176.379 177.584 0.149 0.000 1.062 92 A CA -0.592 51.505 52.037 0.101 0.000 0.686 92 A CB 2.284 21.334 19.000 0.084 0.000 1.285 92 A HN 0.607 nan 8.150 nan 0.000 0.403 93 T N 1.286 115.916 114.554 0.128 0.000 2.786 93 T HA 0.738 5.088 4.350 0.000 0.000 0.283 93 T C -0.180 174.593 174.700 0.121 0.000 0.992 93 T CA 0.237 62.412 62.100 0.125 0.000 0.954 93 T CB 1.331 70.297 68.868 0.164 0.000 0.934 93 T HN 1.592 nan 8.240 nan 0.000 0.440 94 A N 2.895 125.785 122.820 0.117 0.000 2.498 94 A HA 0.810 5.130 4.320 0.000 0.000 0.298 94 A C -1.888 175.676 177.584 -0.034 0.000 1.075 94 A CA -0.855 51.238 52.037 0.092 0.000 0.714 94 A CB 1.213 20.247 19.000 0.057 0.000 1.299 94 A HN 0.752 nan 8.150 nan 0.000 0.407 95 Y N 0.469 120.863 120.300 0.157 0.000 2.331 95 Y HA 0.501 5.051 4.550 -0.000 0.000 0.338 95 Y C 0.061 176.036 175.900 0.126 0.000 0.992 95 Y CA -0.577 57.608 58.100 0.141 0.000 1.121 95 Y CB 1.968 40.530 38.460 0.171 0.000 1.184 95 Y HN 0.363 nan 8.280 nan 0.000 0.469 96 V N 5.973 126.000 119.914 0.187 0.000 2.370 96 V HA 0.442 4.562 4.120 0.000 0.000 0.283 96 V C -0.278 175.897 176.094 0.135 0.000 1.023 96 V CA -0.741 61.611 62.300 0.087 0.000 0.857 96 V CB 1.030 32.812 31.823 -0.069 0.000 0.985 96 V HN 0.565 nan 8.190 nan 0.000 0.443 97 I N 4.679 125.365 120.570 0.193 0.000 2.439 97 I HA 0.384 4.554 4.170 0.000 0.000 0.285 97 I C 0.150 176.426 176.117 0.266 0.000 1.021 97 I CA -0.700 60.712 61.300 0.188 0.000 1.091 97 I CB 1.735 39.813 38.000 0.131 0.000 1.242 97 I HN 0.459 nan 8.210 nan 0.000 0.439 98 K N 4.330 124.864 120.400 0.223 0.000 2.511 98 K HA -0.010 4.310 4.320 0.000 0.000 0.280 98 K C 1.092 177.688 176.600 -0.006 0.000 1.008 98 K CA 0.011 56.338 56.287 0.067 0.000 1.050 98 K CB 1.028 33.536 32.500 0.014 0.000 0.889 98 K HN 0.524 nan 8.250 nan 0.000 0.484 99 I N 3.923 124.440 120.570 -0.088 0.000 2.286 99 I HA -0.307 3.863 4.170 0.000 0.000 0.248 99 I C 1.472 177.554 176.117 -0.059 0.000 1.115 99 I CA 1.761 63.017 61.300 -0.074 0.000 1.392 99 I CB -0.333 37.596 38.000 -0.118 0.000 1.065 99 I HN 0.721 nan 8.210 nan 0.000 0.418 100 N N -0.343 118.318 118.700 -0.065 0.000 2.609 100 N HA -0.156 4.584 4.740 0.000 0.000 0.190 100 N C 1.339 176.826 175.510 -0.038 0.000 1.157 100 N CA 1.059 54.079 53.050 -0.050 0.000 0.918 100 N CB -0.387 38.069 38.487 -0.051 0.000 0.978 100 N HN 0.509 nan 8.380 nan 0.000 0.448 101 E N -0.626 119.556 120.200 -0.030 0.000 2.431 101 E HA 0.055 4.405 4.350 0.000 0.000 0.200 101 E C 1.277 177.858 176.600 -0.032 0.000 0.995 101 E CA -0.116 56.269 56.400 -0.025 0.000 0.915 101 E CB 0.127 29.820 29.700 -0.011 0.000 0.930 101 E HN 0.253 nan 8.360 nan 0.000 0.496 102 L N 1.897 123.100 121.223 -0.034 0.000 2.072 102 L HA -0.077 4.263 4.340 0.000 0.000 0.205 102 L C 2.215 179.024 176.870 -0.102 0.000 1.079 102 L CA 1.753 56.566 54.840 -0.044 0.000 0.752 102 L CB -0.151 41.886 42.059 -0.037 0.000 0.906 102 L HN -0.125 nan 8.230 nan 0.000 0.436 103 K N -0.383 119.950 120.400 -0.112 0.000 2.074 103 K HA -0.247 4.073 4.320 0.000 0.000 0.209 103 K C 1.916 178.445 176.600 -0.118 0.000 1.048 103 K CA 2.128 58.325 56.287 -0.149 0.000 0.926 103 K CB -0.082 32.362 32.500 -0.093 0.000 0.713 103 K HN 0.503 nan 8.250 nan 0.000 0.444 104 E N 0.460 120.623 120.200 -0.063 0.000 2.047 104 E HA -0.159 4.191 4.350 0.000 0.000 0.191 104 E C 2.151 178.751 176.600 -0.001 0.000 0.987 104 E CA 1.092 57.474 56.400 -0.029 0.000 0.799 104 E CB -0.082 29.604 29.700 -0.022 0.000 0.752 104 E HN 0.241 nan 8.360 nan 0.000 0.449 105 L N 0.766 121.990 121.223 0.001 0.000 2.043 105 L HA -0.254 4.086 4.340 0.000 0.000 0.212 105 L C 2.410 179.378 176.870 0.163 0.000 1.075 105 L CA 1.184 56.077 54.840 0.089 0.000 0.752 105 L CB -0.351 41.749 42.059 0.069 0.000 0.891 105 L HN 0.192 nan 8.230 nan 0.000 0.432 106 L N -1.778 119.428 121.223 -0.028 0.000 2.131 106 L HA -0.082 4.258 4.340 0.000 0.000 0.206 106 L C 2.600 179.440 176.870 -0.051 0.000 1.087 106 L CA 0.627 55.378 54.840 -0.150 0.000 0.767 106 L CB -0.406 41.221 42.059 -0.719 0.000 0.917 106 L HN 0.152 nan 8.230 nan 0.000 0.441 107 S N 0.027 115.692 115.700 -0.060 0.000 2.399 107 S HA -0.202 4.268 4.470 0.000 0.000 0.231 107 S C 1.930 176.590 174.600 0.100 0.000 1.022 107 S CA 1.310 59.553 58.200 0.072 0.000 0.983 107 S CB -0.120 63.101 63.200 0.035 0.000 0.803 107 S HN 0.335 nan 8.310 nan 0.000 0.480 108 K N 1.298 121.763 120.400 0.108 0.000 2.097 108 K HA -0.024 4.296 4.320 0.000 0.000 0.205 108 K C 0.461 177.140 176.600 0.132 0.000 1.050 108 K CA 0.966 57.332 56.287 0.131 0.000 0.938 108 K CB 0.120 32.727 32.500 0.178 0.000 0.718 108 K HN 0.141 nan 8.250 nan 0.000 0.442 109 N N 0.825 119.605 118.700 0.133 0.000 2.531 109 N HA 0.092 4.832 4.740 0.000 0.000 0.268 109 N C 0.284 175.819 175.510 0.043 0.000 1.023 109 N CA -0.145 52.923 53.050 0.029 0.000 0.896 109 N CB 1.285 39.682 38.487 -0.150 0.000 1.233 109 N HN 0.111 nan 8.380 nan 0.000 0.512 110 L N 1.637 122.893 121.223 0.054 0.000 2.093 110 L HA -0.116 4.224 4.340 0.000 0.000 0.208 110 L C 1.901 178.849 176.870 0.129 0.000 1.085 110 L CA 1.101 56.000 54.840 0.099 0.000 0.755 110 L CB -0.224 41.896 42.059 0.102 0.000 0.904 110 L HN 0.505 nan 8.230 nan 0.000 0.435 111 T N -1.364 113.200 114.554 0.017 0.000 2.649 111 T HA -0.308 4.042 4.350 0.000 0.000 0.268 111 T C 1.602 176.269 174.700 -0.055 0.000 1.036 111 T CA 2.059 64.118 62.100 -0.068 0.000 1.157 111 T CB -0.422 68.246 68.868 -0.332 0.000 0.861 111 T HN 0.514 nan 8.240 nan 0.000 0.445 112 H N -1.004 118.080 119.070 0.023 0.000 2.436 112 H HA 0.119 4.675 4.556 -0.000 0.000 0.294 112 H C 1.928 177.321 175.328 0.108 0.000 1.048 112 H CA 0.736 56.805 56.048 0.036 0.000 1.353 112 H CB -0.119 29.626 29.762 -0.029 0.000 1.414 112 H HN 0.181 nan 8.280 nan 0.000 0.536 113 F N 0.754 120.708 119.950 0.005 0.000 2.095 113 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 113 F C 1.541 177.242 175.800 -0.165 0.000 1.104 113 F CA 1.252 59.175 58.000 -0.130 0.000 1.232 113 F CB -0.756 38.080 39.000 -0.273 0.000 0.987 113 F HN 0.043 nan 8.300 nan 0.000 0.475 114 F N -1.050 119.021 119.950 0.201 0.000 2.134 114 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 114 F C 2.417 178.309 175.800 0.153 0.000 1.097 114 F CA 1.670 59.746 58.000 0.126 0.000 1.264 114 F CB -1.577 37.439 39.000 0.028 0.000 1.001 114 F HN 0.072 nan 8.300 nan 0.000 0.479 115 Y N 0.801 121.186 120.300 0.142 0.000 2.069 115 Y HA -0.291 4.259 4.550 0.000 0.000 0.278 115 Y C 2.292 178.138 175.900 -0.090 0.000 1.175 115 Y CA 1.857 59.945 58.100 -0.021 0.000 1.134 115 Y CB -0.925 37.445 38.460 -0.150 0.000 0.965 115 Y HN -0.115 nan 8.280 nan 0.000 0.498 116 V N -0.072 119.663 119.914 -0.298 0.000 2.515 116 V HA -0.239 3.881 4.120 0.000 0.000 0.250 116 V C 2.172 178.177 176.094 -0.147 0.000 1.058 116 V CA 1.773 63.826 62.300 -0.411 0.000 1.064 116 V CB -1.106 30.562 31.823 -0.258 0.000 0.675 116 V HN 0.489 nan 8.190 nan 0.000 0.461 117 F N 1.100 121.001 119.950 -0.082 0.000 2.146 117 F HA -0.178 4.349 4.527 0.000 0.000 0.298 117 F C 2.576 178.355 175.800 -0.036 0.000 1.096 117 F CA 2.138 60.127 58.000 -0.018 0.000 1.275 117 F CB -0.390 38.618 39.000 0.013 0.000 1.008 117 F HN 0.141 nan 8.300 nan 0.000 0.480 118 Q N 0.038 119.781 119.800 -0.096 0.000 2.061 118 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 118 Q C 2.177 178.046 176.000 -0.218 0.000 0.984 118 Q CA 2.752 58.457 55.803 -0.164 0.000 0.846 118 Q CB -0.584 28.135 28.738 -0.032 0.000 0.902 118 Q HN 0.555 nan 8.270 nan 0.000 0.421 119 T N -0.721 113.630 114.554 -0.339 0.000 2.867 119 T HA -0.153 4.197 4.350 0.000 0.000 0.268 119 T C 1.912 176.462 174.700 -0.249 0.000 1.057 119 T CA 1.104 62.970 62.100 -0.391 0.000 1.136 119 T CB -0.313 68.037 68.868 -0.863 0.000 0.874 119 T HN 0.244 nan 8.240 nan 0.000 0.466 120 L N 1.059 122.131 121.223 -0.251 0.000 2.056 120 L HA 0.033 4.373 4.340 0.000 0.000 0.207 120 L C 2.865 179.662 176.870 -0.122 0.000 1.078 120 L CA 1.721 56.472 54.840 -0.148 0.000 0.749 120 L CB -0.685 41.291 42.059 -0.138 0.000 0.901 120 L HN 0.322 nan 8.230 nan 0.000 0.433 121 Q N -0.811 118.838 119.800 -0.252 0.000 2.124 121 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 121 Q C 2.205 178.225 176.000 0.033 0.000 0.977 121 Q CA 1.557 57.260 55.803 -0.167 0.000 0.850 121 Q CB -0.134 28.438 28.738 -0.276 0.000 0.901 121 Q HN 0.498 nan 8.270 nan 0.000 0.429 122 K N 0.606 121.068 120.400 0.104 0.000 2.063 122 K HA -0.251 4.069 4.320 0.000 0.000 0.208 122 K C 2.156 179.018 176.600 0.435 0.000 1.048 122 K CA 1.549 58.040 56.287 0.341 0.000 0.928 122 K CB -0.047 32.698 32.500 0.409 0.000 0.713 122 K HN 0.051 nan 8.250 nan 0.000 0.442 123 Q N 0.904 120.910 119.800 0.343 0.000 2.061 123 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 123 Q C 1.851 177.947 176.000 0.159 0.000 0.984 123 Q CA 1.702 57.667 55.803 0.269 0.000 0.846 123 Q CB -0.223 28.679 28.738 0.274 0.000 0.902 123 Q HN 0.080 nan 8.270 nan 0.000 0.421 124 V N 0.697 120.677 119.914 0.110 0.000 2.252 124 V HA -0.334 3.786 4.120 0.000 0.000 0.249 124 V C 2.452 178.591 176.094 0.076 0.000 1.056 124 V CA 2.187 64.528 62.300 0.068 0.000 1.022 124 V CB -1.149 30.698 31.823 0.039 0.000 0.641 124 V HN 0.675 nan 8.190 nan 0.000 0.445 125 S N -0.726 115.058 115.700 0.141 0.000 2.368 125 S HA -0.300 4.170 4.470 0.000 0.000 0.225 125 S C 1.975 176.606 174.600 0.052 0.000 1.030 125 S CA 1.902 60.208 58.200 0.176 0.000 0.999 125 S CB -0.858 62.542 63.200 0.334 0.000 0.844 125 S HN 0.635 nan 8.310 nan 0.000 0.459 126 Y N 2.968 123.122 120.300 -0.244 0.000 2.114 126 Y HA -0.125 4.425 4.550 0.000 0.000 0.284 126 Y C 2.588 178.223 175.900 -0.441 0.000 1.143 126 Y CA 1.706 59.312 58.100 -0.823 0.000 1.135 126 Y CB -0.711 37.124 38.460 -1.042 0.000 0.980 126 Y HN 0.306 nan 8.280 nan 0.000 0.499 127 S N 0.619 116.207 115.700 -0.187 0.000 2.382 127 S HA -0.181 4.289 4.470 0.000 0.000 0.228 127 S C 2.055 176.584 174.600 -0.119 0.000 1.027 127 S CA 1.504 59.601 58.200 -0.173 0.000 0.991 127 S CB -0.596 62.564 63.200 -0.068 0.000 0.823 127 S HN 0.445 nan 8.310 nan 0.000 0.469 128 L N 1.162 122.349 121.223 -0.060 0.000 2.017 128 L HA -0.137 4.203 4.340 0.000 0.000 0.208 128 L C 2.865 179.751 176.870 0.026 0.000 1.073 128 L CA 1.308 56.166 54.840 0.029 0.000 0.745 128 L CB -0.712 41.376 42.059 0.047 0.000 0.894 128 L HN 0.354 nan 8.230 nan 0.000 0.432 129 A N -0.311 122.465 122.820 -0.075 0.000 1.933 129 A HA -0.247 4.073 4.320 0.000 0.000 0.218 129 A C 2.388 179.919 177.584 -0.088 0.000 1.175 129 A CA 1.849 53.844 52.037 -0.071 0.000 0.628 129 A CB -0.425 18.513 19.000 -0.104 0.000 0.814 129 A HN 0.316 nan 8.150 nan 0.000 0.444 130 K N -1.598 118.663 120.400 -0.232 0.000 2.026 130 K HA -0.152 4.168 4.320 0.000 0.000 0.208 130 K C 1.813 178.452 176.600 0.064 0.000 1.048 130 K CA 1.586 57.783 56.287 -0.149 0.000 0.929 130 K CB -0.326 31.903 32.500 -0.451 0.000 0.713 130 K HN 0.385 nan 8.250 nan 0.000 0.439 131 F N 2.580 122.455 119.950 -0.125 0.000 2.134 131 F HA -0.214 4.313 4.527 0.000 0.000 0.299 131 F C 2.098 177.915 175.800 0.028 0.000 1.097 131 F CA 1.414 59.379 58.000 -0.059 0.000 1.264 131 F CB -0.601 38.356 39.000 -0.071 0.000 1.001 131 F HN 0.155 nan 8.300 nan 0.000 0.479 132 N N 0.619 119.297 118.700 -0.037 0.000 2.025 132 N HA -0.200 4.540 4.740 0.000 0.000 0.194 132 N C 1.515 176.984 175.510 -0.067 0.000 1.044 132 N CA 2.013 54.999 53.050 -0.107 0.000 0.851 132 N CB -0.448 38.032 38.487 -0.011 0.000 1.036 132 N HN 0.266 nan 8.380 nan 0.000 0.422 133 D N -0.063 120.357 120.400 0.032 0.000 2.117 133 D HA -0.103 4.537 4.640 0.000 0.000 0.197 133 D C 1.833 178.147 176.300 0.022 0.000 0.987 133 D CA 0.707 54.731 54.000 0.041 0.000 0.829 133 D CB -0.593 40.248 40.800 0.069 0.000 0.961 133 D HN 0.271 nan 8.370 nan 0.000 0.460 134 F N 1.085 120.984 119.950 -0.086 0.000 2.333 134 F HA -0.093 4.434 4.527 0.000 0.000 0.300 134 F C 2.554 178.277 175.800 -0.127 0.000 1.083 134 F CA 0.754 58.706 58.000 -0.079 0.000 1.395 134 F CB -0.095 38.879 39.000 -0.045 0.000 1.056 134 F HN -0.133 nan 8.300 nan 0.000 0.529 135 S N -0.787 114.878 115.700 -0.059 0.000 2.470 135 S HA 0.035 4.505 4.470 0.000 0.000 0.222 135 S C 1.842 176.373 174.600 -0.116 0.000 1.024 135 S CA 0.177 58.276 58.200 -0.168 0.000 0.931 135 S CB -0.002 62.931 63.200 -0.446 0.000 0.791 135 S HN 0.124 nan 8.310 nan 0.000 0.513 136 I N 2.068 122.582 120.570 -0.093 0.000 2.584 136 I HA 0.086 4.256 4.170 0.000 0.000 0.255 136 I C 0.619 176.713 176.117 -0.038 0.000 1.145 136 I CA 1.092 62.354 61.300 -0.063 0.000 1.462 136 I CB -0.174 37.800 38.000 -0.043 0.000 1.102 136 I HN 0.105 nan 8.210 nan 0.000 0.433 137 N N -0.167 118.506 118.700 -0.046 0.000 2.416 137 N HA 0.412 5.152 4.740 0.000 0.000 0.267 137 N C 0.370 175.820 175.510 -0.099 0.000 1.294 137 N CA 0.433 53.454 53.050 -0.049 0.000 0.891 137 N CB 0.780 39.260 38.487 -0.011 0.000 1.238 137 N HN 0.302 nan 8.380 nan 0.000 0.508 138 G N 1.051 109.806 108.800 -0.076 0.000 2.569 138 G HA2 -0.347 3.613 3.960 0.000 0.000 0.259 138 G HA3 -0.347 3.613 3.960 0.000 0.000 0.259 138 G C 0.728 175.572 174.900 -0.093 0.000 1.263 138 G CA -0.124 44.933 45.100 -0.072 0.000 0.928 138 G HN 0.145 nan 8.290 nan 0.000 0.572 139 K N -0.352 119.996 120.400 -0.087 0.000 2.062 139 K HA 0.069 4.389 4.320 0.000 0.000 0.205 139 K C 2.569 179.075 176.600 -0.156 0.000 1.051 139 K CA 1.165 57.398 56.287 -0.091 0.000 0.941 139 K CB -0.488 31.978 32.500 -0.057 0.000 0.719 139 K HN 0.423 nan 8.250 nan 0.000 0.440 140 L N 1.180 122.291 121.223 -0.188 0.000 1.997 140 L HA -0.192 4.148 4.340 0.000 0.000 0.216 140 L C 2.010 178.654 176.870 -0.375 0.000 1.074 140 L CA 2.510 57.178 54.840 -0.287 0.000 0.763 140 L CB -1.547 40.295 42.059 -0.362 0.000 0.890 140 L HN 0.222 nan 8.230 nan 0.000 0.434 141 G N -1.076 107.516 108.800 -0.347 0.000 2.446 141 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 141 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 141 G C 1.611 176.290 174.900 -0.368 0.000 1.168 141 G CA 0.989 45.918 45.100 -0.284 0.000 0.771 141 G HN 0.537 nan 8.290 nan 0.000 0.551 142 S N 0.729 116.201 115.700 -0.380 0.000 2.399 142 S HA -0.127 4.343 4.470 0.000 0.000 0.231 142 S C 2.329 176.571 174.600 -0.595 0.000 1.022 142 S CA 1.379 59.200 58.200 -0.633 0.000 0.983 142 S CB -0.292 62.790 63.200 -0.198 0.000 0.803 142 S HN 0.649 nan 8.310 nan 0.000 0.480 143 I N -0.809 119.573 120.570 -0.314 0.000 2.277 143 I HA -0.054 4.116 4.170 0.000 0.000 0.243 143 I C 2.069 178.077 176.117 -0.181 0.000 1.094 143 I CA 0.860 62.041 61.300 -0.197 0.000 1.393 143 I CB -1.037 36.886 38.000 -0.129 0.000 1.078 143 I HN 0.177 nan 8.210 nan 0.000 0.417 144 C N 1.408 120.610 119.300 -0.163 0.000 2.413 144 C HA -0.120 4.340 4.460 0.000 0.000 0.276 144 C C 3.237 178.171 174.990 -0.094 0.000 1.248 144 C CA 1.600 60.581 59.018 -0.062 0.000 1.742 144 C CB -1.223 26.535 27.740 0.029 0.000 2.017 144 C HN 0.617 nan 8.230 nan 0.000 0.481 145 S N -0.137 115.409 115.700 -0.258 0.000 2.368 145 S HA -0.200 4.270 4.470 0.000 0.000 0.225 145 S C 1.968 176.518 174.600 -0.082 0.000 1.030 145 S CA 1.244 59.293 58.200 -0.252 0.000 0.999 145 S CB -0.399 62.384 63.200 -0.694 0.000 0.844 145 S HN 0.559 nan 8.310 nan 0.000 0.459 146 Q N 1.420 121.126 119.800 -0.156 0.000 2.050 146 Q HA 0.015 4.355 4.340 0.000 0.000 0.202 146 Q C 2.104 178.150 176.000 0.076 0.000 0.980 146 Q CA 1.471 57.354 55.803 0.134 0.000 0.840 146 Q CB -0.793 28.026 28.738 0.136 0.000 0.898 146 Q HN 0.529 nan 8.270 nan 0.000 0.424 147 L N -0.115 121.094 121.223 -0.024 0.000 2.079 147 L HA -0.202 4.138 4.340 0.000 0.000 0.210 147 L C 2.480 179.348 176.870 -0.004 0.000 1.081 147 L CA 0.888 55.692 54.840 -0.059 0.000 0.752 147 L CB -0.559 41.437 42.059 -0.105 0.000 0.896 147 L HN 0.225 nan 8.230 nan 0.000 0.433 148 L N -0.138 121.111 121.223 0.044 0.000 2.027 148 L HA -0.204 4.136 4.340 0.000 0.000 0.206 148 L C 2.431 179.396 176.870 0.159 0.000 1.074 148 L CA 1.442 56.332 54.840 0.082 0.000 0.745 148 L CB -0.128 42.024 42.059 0.156 0.000 0.898 148 L HN 0.045 nan 8.230 nan 0.000 0.433 149 I N -0.501 120.224 120.570 0.260 0.000 2.052 149 I HA -0.410 3.760 4.170 0.000 0.000 0.235 149 I C 2.421 178.697 176.117 0.266 0.000 1.046 149 I CA 1.993 63.509 61.300 0.360 0.000 1.308 149 I CB -0.538 37.718 38.000 0.426 0.000 1.031 149 I HN 0.265 nan 8.210 nan 0.000 0.395 150 L N 0.088 121.429 121.223 0.196 0.000 2.103 150 L HA -0.304 4.036 4.340 0.000 0.000 0.215 150 L C 2.597 179.585 176.870 0.197 0.000 1.080 150 L CA 1.946 56.866 54.840 0.133 0.000 0.764 150 L CB -1.241 40.800 42.059 -0.029 0.000 0.890 150 L HN 0.415 nan 8.230 nan 0.000 0.435 151 T N -1.867 112.728 114.554 0.068 0.000 2.737 151 T HA -0.217 4.133 4.350 0.000 0.000 0.265 151 T C 1.740 176.427 174.700 -0.020 0.000 1.038 151 T CA 1.316 63.404 62.100 -0.020 0.000 1.144 151 T CB -0.361 68.404 68.868 -0.171 0.000 0.866 151 T HN 0.193 nan 8.240 nan 0.000 0.434 152 Y N 1.041 121.236 120.300 -0.175 0.000 2.263 152 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 152 Y C 2.293 177.955 175.900 -0.396 0.000 1.130 152 Y CA 0.209 58.056 58.100 -0.421 0.000 1.179 152 Y CB -0.168 37.670 38.460 -1.038 0.000 0.998 152 Y HN -0.007 nan 8.280 nan 0.000 0.532 153 V N -0.226 119.474 119.914 -0.357 0.000 3.649 153 V HA -0.043 4.077 4.120 0.000 0.000 0.275 153 V C -1.368 174.300 176.094 -0.709 0.000 1.281 153 V CA 0.425 62.324 62.300 -0.669 0.000 1.143 153 V CB -1.046 30.206 31.823 -0.953 0.000 0.892 153 V HN 0.352 nan 8.190 nan 0.000 0.441 154 Y N -1.656 118.636 120.300 -0.013 0.000 2.241 154 Y HA 0.675 5.225 4.550 -0.000 0.000 0.320 154 Y C -0.238 175.628 175.900 -0.056 0.000 1.206 154 Y CA -1.472 56.609 58.100 -0.032 0.000 1.370 154 Y CB 0.174 38.607 38.460 -0.045 0.000 1.257 154 Y HN 0.017 nan 8.280 nan 0.000 0.403 155 G N 2.226 111.093 108.800 0.112 0.000 2.050 155 G HA2 0.454 4.414 3.960 0.000 0.000 0.274 155 G HA3 0.454 4.414 3.960 0.000 0.000 0.274 155 G C -1.733 173.173 174.900 0.010 0.000 1.733 155 G CA -1.256 43.867 45.100 0.037 0.000 0.905 155 G HN 0.338 nan 8.290 nan 0.000 0.728 156 K N 0.398 120.807 120.400 0.015 0.000 2.139 156 K HA 0.607 4.927 4.320 0.000 0.000 0.243 156 K C 0.054 176.663 176.600 0.015 0.000 0.983 156 K CA -0.871 55.424 56.287 0.013 0.000 0.890 156 K CB 1.570 34.083 32.500 0.021 0.000 1.090 156 K HN 0.465 nan 8.250 nan 0.000 0.445 157 E N 0.760 120.962 120.200 0.003 0.000 2.081 157 E HA 0.065 4.415 4.350 0.000 0.000 0.270 157 E C -0.914 175.693 176.600 0.012 0.000 1.180 157 E CA 0.310 56.710 56.400 -0.001 0.000 0.926 157 E CB 0.047 29.736 29.700 -0.018 0.000 1.035 157 E HN 0.380 nan 8.360 nan 0.000 0.418 158 T N 5.053 119.626 114.554 0.032 0.000 2.943 158 T HA 0.255 4.605 4.350 0.000 0.000 0.284 158 T C -1.756 172.929 174.700 -0.024 0.000 1.015 158 T CA -1.562 60.554 62.100 0.027 0.000 1.042 158 T CB 1.311 70.247 68.868 0.113 0.000 1.055 158 T HN 0.297 nan 8.240 nan 0.000 0.500 159 P HA 0.042 nan 4.420 nan 0.000 0.236 159 P C 0.322 177.537 177.300 -0.140 0.000 1.172 159 P CA 0.747 63.798 63.100 -0.081 0.000 0.759 159 P CB 0.178 31.835 31.700 -0.073 0.000 0.843 160 D N -1.165 119.098 120.400 -0.228 0.000 2.402 160 D HA 0.273 4.913 4.640 0.000 0.000 0.216 160 D C 1.296 177.441 176.300 -0.259 0.000 1.128 160 D CA 0.449 54.211 54.000 -0.397 0.000 0.833 160 D CB 0.813 41.045 40.800 -0.947 0.000 0.971 160 D HN 0.125 nan 8.370 nan 0.000 0.503 161 G N 1.261 110.016 108.800 -0.075 0.000 2.378 161 G HA2 -0.167 3.793 3.960 0.000 0.000 0.198 161 G HA3 -0.167 3.793 3.960 0.000 0.000 0.198 161 G C -1.061 173.901 174.900 0.104 0.000 1.223 161 G CA -0.876 44.239 45.100 0.025 0.000 1.088 161 G HN 0.062 nan 8.290 nan 0.000 0.530 162 I N 1.913 122.542 120.570 0.099 0.000 2.297 162 I HA 0.386 4.556 4.170 0.000 0.000 0.291 162 I C 0.748 176.917 176.117 0.086 0.000 1.033 162 I CA -0.556 60.778 61.300 0.057 0.000 1.253 162 I CB 0.523 38.498 38.000 -0.041 0.000 1.396 162 I HN 0.757 nan 8.210 nan 0.000 0.476 163 K N 6.718 127.158 120.400 0.065 0.000 2.098 163 K HA 0.573 4.893 4.320 0.000 0.000 0.257 163 K C -0.179 176.339 176.600 -0.137 0.000 0.999 163 K CA -0.475 55.706 56.287 -0.177 0.000 0.924 163 K CB 0.941 33.364 32.500 -0.127 0.000 1.028 163 K HN 0.558 nan 8.250 nan 0.000 0.466 164 I N -0.064 120.389 120.570 -0.195 0.000 2.363 164 I HA 0.140 4.310 4.170 0.000 0.000 0.292 164 I C 0.581 176.633 176.117 -0.108 0.000 1.075 164 I CA -0.243 60.995 61.300 -0.103 0.000 1.333 164 I CB 1.037 39.014 38.000 -0.038 0.000 1.415 164 I HN 0.728 nan 8.210 nan 0.000 0.502 165 T N 5.583 120.103 114.554 -0.056 0.000 2.788 165 T HA 0.013 4.363 4.350 0.000 0.000 0.268 165 T C 1.041 175.676 174.700 -0.108 0.000 1.044 165 T CA 0.691 62.766 62.100 -0.041 0.000 1.139 165 T CB -0.239 68.662 68.868 0.054 0.000 0.867 165 T HN 0.466 nan 8.240 nan 0.000 0.454 166 L N 1.479 122.564 121.223 -0.230 0.000 2.536 166 L HA -0.080 4.260 4.340 0.000 0.000 0.294 166 L C 1.509 178.294 176.870 -0.141 0.000 1.257 166 L CA 0.194 54.867 54.840 -0.278 0.000 0.850 166 L CB 0.334 42.133 42.059 -0.433 0.000 1.105 166 L HN 0.122 nan 8.230 nan 0.000 0.517 167 D N -0.167 120.174 120.400 -0.099 0.000 2.338 167 D HA -0.050 4.590 4.640 0.000 0.000 0.208 167 D C 1.420 177.703 176.300 -0.028 0.000 0.997 167 D CA 0.585 54.554 54.000 -0.052 0.000 0.880 167 D CB 0.292 41.077 40.800 -0.026 0.000 0.980 167 D HN 0.433 nan 8.370 nan 0.000 0.509 168 N N 1.166 119.859 118.700 -0.013 0.000 2.494 168 N HA -0.009 4.731 4.740 0.000 0.000 0.182 168 N C 0.073 175.616 175.510 0.055 0.000 1.076 168 N CA 0.091 53.158 53.050 0.029 0.000 0.908 168 N CB -0.380 38.143 38.487 0.061 0.000 0.967 168 N HN 0.284 nan 8.380 nan 0.000 0.449 169 L N 0.839 122.094 121.223 0.053 0.000 4.983 169 L HA -0.163 4.177 4.340 0.000 0.000 0.389 169 L C -0.853 176.093 176.870 0.127 0.000 1.252 169 L CA 0.730 55.638 54.840 0.113 0.000 0.889 169 L CB -2.824 39.197 42.059 -0.063 0.000 1.498 169 L HN 0.086 nan 8.230 nan 0.000 0.525 170 T N 0.050 114.738 114.554 0.224 0.000 2.923 170 T HA 0.564 4.914 4.350 0.000 0.000 0.311 170 T C 0.795 175.639 174.700 0.239 0.000 1.183 170 T CA -0.891 61.318 62.100 0.181 0.000 1.020 170 T CB 1.789 70.715 68.868 0.098 0.000 1.165 170 T HN 0.339 nan 8.240 nan 0.000 0.482 171 M N 0.930 120.650 119.600 0.201 0.000 2.630 171 M HA 0.003 4.483 4.480 0.000 0.000 0.254 171 M C 2.207 178.562 176.300 0.093 0.000 1.092 171 M CA 0.560 55.959 55.300 0.165 0.000 1.087 171 M CB -0.186 32.481 32.600 0.112 0.000 1.453 171 M HN 0.674 nan 8.290 nan 0.000 0.509 172 Q N 0.823 120.672 119.800 0.082 0.000 2.297 172 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 172 Q C 1.183 177.226 176.000 0.072 0.000 0.962 172 Q CA 1.080 56.920 55.803 0.062 0.000 0.879 172 Q CB 0.188 28.957 28.738 0.051 0.000 0.947 172 Q HN 0.385 nan 8.270 nan 0.000 0.462 173 E N 0.391 120.649 120.200 0.097 0.000 2.267 173 E HA -0.101 4.249 4.350 0.000 0.000 0.197 173 E C 0.739 177.398 176.600 0.098 0.000 0.998 173 E CA 0.293 56.758 56.400 0.108 0.000 0.830 173 E CB -0.188 29.600 29.700 0.147 0.000 0.751 173 E HN 0.176 nan 8.360 nan 0.000 0.491 185 A N 5.089 127.913 122.820 0.006 0.000 3.015 185 A HA 0.541 4.861 4.320 0.000 0.000 0.293 185 A C 1.498 179.084 177.584 0.004 0.000 1.572 185 A CA -0.293 51.746 52.037 0.004 0.000 1.274 185 A CB -0.606 18.393 19.000 -0.001 0.000 1.156 185 A HN 1.075 nan 8.150 nan 0.000 0.562 186 V N 1.723 121.643 119.914 0.010 0.000 2.243 186 V HA -0.320 3.800 4.120 0.000 0.000 0.258 186 V C 1.853 177.948 176.094 0.002 0.000 1.073 186 V CA 2.712 65.019 62.300 0.011 0.000 1.069 186 V CB -0.665 31.171 31.823 0.022 0.000 0.681 186 V HN 0.726 nan 8.190 nan 0.000 0.457 187 S N -0.449 115.252 115.700 0.001 0.000 3.324 187 S HA 0.226 4.696 4.470 0.000 0.000 0.229 187 S C 1.183 175.777 174.600 -0.011 0.000 1.417 187 S CA -0.073 58.124 58.200 -0.005 0.000 1.211 187 S CB 0.031 63.231 63.200 0.000 0.000 1.157 187 S HN 0.461 nan 8.310 nan 0.000 0.491 188 R N 1.060 121.553 120.500 -0.011 0.000 2.051 188 R HA 0.150 4.490 4.340 0.000 0.000 0.218 188 R C 1.382 177.674 176.300 -0.014 0.000 1.188 188 R CA 0.812 56.905 56.100 -0.012 0.000 0.992 188 R CB -0.208 30.087 30.300 -0.009 0.000 0.883 188 R HN 0.412 nan 8.270 nan 0.000 0.444 189 I N 1.804 122.364 120.570 -0.017 0.000 2.546 189 I HA -0.136 4.034 4.170 0.000 0.000 0.255 189 I C 1.950 178.052 176.117 -0.025 0.000 1.163 189 I CA 0.752 62.039 61.300 -0.021 0.000 1.457 189 I CB -0.360 37.624 38.000 -0.027 0.000 1.092 189 I HN 0.329 nan 8.210 nan 0.000 0.434 190 I N -1.505 119.050 120.570 -0.026 0.000 3.456 190 I HA 0.024 4.194 4.170 0.000 0.000 0.291 190 I C 1.053 177.157 176.117 -0.021 0.000 1.307 190 I CA 0.670 61.953 61.300 -0.028 0.000 1.333 190 I CB -0.889 37.093 38.000 -0.031 0.000 1.032 190 I HN -0.054 nan 8.210 nan 0.000 0.506 191 S N 1.655 117.345 115.700 -0.017 0.000 3.593 191 S HA 0.159 4.629 4.470 0.000 0.000 0.224 191 S C 1.132 175.722 174.600 -0.016 0.000 1.333 191 S CA -0.007 58.185 58.200 -0.013 0.000 1.164 191 S CB -0.428 62.765 63.200 -0.012 0.000 1.281 191 S HN 0.484 nan 8.310 nan 0.000 0.457 192 K N 0.071 120.456 120.400 -0.024 0.000 2.726 192 K HA 0.271 4.591 4.320 0.000 0.000 0.189 192 K C 1.245 177.807 176.600 -0.064 0.000 1.691 192 K CA 0.136 56.405 56.287 -0.030 0.000 1.250 192 K CB -0.287 32.203 32.500 -0.017 0.000 1.705 192 K HN 0.325 nan 8.250 nan 0.000 0.606 193 L N 2.476 123.652 121.223 -0.079 0.000 2.056 193 L HA -0.127 4.213 4.340 0.000 0.000 0.207 193 L C 2.416 179.208 176.870 -0.130 0.000 1.078 193 L CA 1.755 56.503 54.840 -0.154 0.000 0.749 193 L CB -0.442 41.550 42.059 -0.113 0.000 0.901 193 L HN 0.161 nan 8.230 nan 0.000 0.433 194 K N -0.400 119.967 120.400 -0.055 0.000 2.097 194 K HA -0.176 4.144 4.320 0.000 0.000 0.205 194 K C 1.860 178.440 176.600 -0.034 0.000 1.050 194 K CA 0.970 57.244 56.287 -0.021 0.000 0.938 194 K CB -0.292 32.222 32.500 0.024 0.000 0.718 194 K HN 0.301 nan 8.250 nan 0.000 0.442 195 Q N 1.228 121.005 119.800 -0.039 0.000 2.167 195 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 195 Q C 1.210 177.181 176.000 -0.048 0.000 0.970 195 Q CA 1.402 57.185 55.803 -0.033 0.000 0.855 195 Q CB -0.038 28.686 28.738 -0.025 0.000 0.911 195 Q HN 0.614 nan 8.270 nan 0.000 0.438 196 E N 0.573 120.722 120.200 -0.085 0.000 2.465 196 E HA 0.009 4.359 4.350 0.000 0.000 0.191 196 E C -0.318 176.210 176.600 -0.120 0.000 1.053 196 E CA -0.270 56.066 56.400 -0.105 0.000 0.869 196 E CB 0.334 29.939 29.700 -0.157 0.000 0.977 196 E HN 0.022 nan 8.360 nan 0.000 0.483 197 K N 0.000 120.342 120.400 -0.097 0.000 3.150 197 K HA -0.173 4.147 4.320 0.000 0.000 0.267 197 K C 0.583 177.117 176.600 -0.110 0.000 1.028 197 K CA 0.230 56.471 56.287 -0.077 0.000 0.753 197 K CB -2.105 30.364 32.500 -0.052 0.000 1.288 197 K HN 0.115 nan 8.250 nan 0.000 0.473 198 V N -0.548 119.260 119.914 -0.177 0.000 2.725 198 V HA 0.023 4.143 4.120 0.000 0.000 0.247 198 V C 1.391 177.436 176.094 -0.082 0.000 1.058 198 V CA 1.730 63.911 62.300 -0.199 0.000 1.080 198 V CB -0.236 31.331 31.823 -0.428 0.000 0.713 198 V HN 0.478 nan 8.190 nan 0.000 0.465 199 I N -3.343 117.201 120.570 -0.044 0.000 3.145 199 I HA 0.825 4.995 4.170 0.000 0.000 0.313 199 I C -1.198 174.973 176.117 0.090 0.000 1.122 199 I CA -1.067 60.255 61.300 0.037 0.000 0.987 199 I CB 2.480 40.504 38.000 0.040 0.000 1.236 199 I HN -0.289 nan 8.210 nan 0.000 0.453 200 V N 2.080 122.102 119.914 0.179 0.000 2.924 200 V HA 0.312 4.432 4.120 0.000 0.000 0.300 200 V C -1.843 174.419 176.094 0.279 0.000 1.227 200 V CA -0.410 62.007 62.300 0.196 0.000 0.954 200 V CB 2.326 34.229 31.823 0.134 0.000 1.055 200 V HN 0.674 nan 8.190 nan 0.000 0.429 201 Y N 5.831 126.213 120.300 0.138 0.000 2.331 201 Y HA 0.735 5.285 4.550 -0.000 0.000 0.338 201 Y C 0.108 176.050 175.900 0.070 0.000 0.976 201 Y CA -0.296 57.855 58.100 0.085 0.000 1.137 201 Y CB 1.177 39.657 38.460 0.033 0.000 1.172 201 Y HN 0.681 nan 8.280 nan 0.000 0.478 202 K N 2.220 122.521 120.400 -0.166 0.000 2.587 202 K HA 0.413 4.733 4.320 0.000 0.000 0.276 202 K C -1.059 175.464 176.600 -0.129 0.000 0.956 202 K CA -1.166 55.104 56.287 -0.029 0.000 0.857 202 K CB 1.148 33.680 32.500 0.053 0.000 1.431 202 K HN 0.538 nan 8.250 nan 0.000 0.420 203 N N 0.940 119.609 118.700 -0.051 0.000 2.688 203 N HA -0.195 4.545 4.740 0.000 0.000 0.258 203 N C -0.935 174.479 175.510 -0.160 0.000 1.016 203 N CA 1.361 54.373 53.050 -0.062 0.000 0.747 203 N CB -1.319 37.159 38.487 -0.015 0.000 0.895 203 N HN 0.765 nan 8.380 nan 0.000 0.543 204 S N -1.901 113.708 115.700 -0.151 0.000 3.521 204 S HA -0.249 4.221 4.470 0.000 0.000 0.362 204 S C -0.116 174.186 174.600 -0.496 0.000 1.044 204 S CA 1.073 59.172 58.200 -0.168 0.000 1.091 204 S CB -1.036 62.125 63.200 -0.066 0.000 0.908 204 S HN 0.738 nan 8.310 nan 0.000 0.473 205 C N 0.318 119.045 119.300 -0.954 0.000 2.985 205 C HA 0.667 5.127 4.460 0.000 0.000 0.314 205 C C -0.481 173.750 174.990 -1.266 0.000 1.215 205 C CA -1.040 57.392 59.018 -0.976 0.000 1.414 205 C CB 0.943 28.287 27.740 -0.660 0.000 1.842 205 C HN 0.432 nan 8.230 nan 0.000 0.477 206 F N 2.333 121.890 119.950 -0.655 0.000 2.384 206 F HA 0.500 5.027 4.527 -0.000 0.000 0.338 206 F C -0.127 175.305 175.800 -0.613 0.000 1.103 206 F CA -0.087 57.648 58.000 -0.441 0.000 1.157 206 F CB 0.415 39.303 39.000 -0.187 0.000 1.167 206 F HN 0.444 nan 8.300 nan 0.000 0.529 207 Y N 1.633 121.981 120.300 0.080 0.000 2.332 207 Y HA 0.447 4.997 4.550 -0.000 0.000 0.326 207 Y C -0.392 175.520 175.900 0.019 0.000 0.978 207 Y CA -1.478 56.632 58.100 0.016 0.000 1.205 207 Y CB 1.603 40.046 38.460 -0.029 0.000 1.131 207 Y HN 0.434 nan 8.280 nan 0.000 0.462 208 V N 2.111 122.087 119.914 0.103 0.000 2.455 208 V HA 0.294 4.414 4.120 0.000 0.000 0.273 208 V C 0.298 176.410 176.094 0.031 0.000 1.045 208 V CA -0.156 62.166 62.300 0.037 0.000 0.976 208 V CB 1.449 33.255 31.823 -0.029 0.000 0.993 208 V HN 0.908 nan 8.190 nan 0.000 0.475 209 Q N 3.625 123.432 119.800 0.013 0.000 2.317 209 Q HA 0.213 4.553 4.340 0.000 0.000 0.220 209 Q C 0.386 176.367 176.000 -0.032 0.000 0.873 209 Q CA 0.320 56.116 55.803 -0.010 0.000 0.936 209 Q CB 0.762 29.492 28.738 -0.013 0.000 1.105 209 Q HN 0.924 nan 8.270 nan 0.000 0.520 210 N N 0.965 119.644 118.700 -0.035 0.000 2.682 210 N HA 0.220 4.960 4.740 0.000 0.000 0.252 210 N C 0.073 175.585 175.510 0.002 0.000 1.081 210 N CA -0.028 53.008 53.050 -0.022 0.000 0.844 210 N CB 0.993 39.463 38.487 -0.029 0.000 1.167 210 N HN 0.023 nan 8.380 nan 0.000 0.523 211 L N 2.626 123.827 121.223 -0.037 0.000 2.179 211 L HA 0.047 4.387 4.340 0.000 0.000 0.208 211 L C 1.291 178.143 176.870 -0.030 0.000 1.096 211 L CA 1.199 55.998 54.840 -0.069 0.000 0.779 211 L CB 0.093 42.053 42.059 -0.165 0.000 0.922 211 L HN 0.563 nan 8.230 nan 0.000 0.443 212 D N -1.130 119.259 120.400 -0.017 0.000 2.264 212 D HA -0.237 4.403 4.640 0.000 0.000 0.208 212 D C 1.632 177.947 176.300 0.026 0.000 0.966 212 D CA 1.136 55.128 54.000 -0.013 0.000 0.864 212 D CB 0.069 40.852 40.800 -0.027 0.000 0.933 212 D HN 0.465 nan 8.370 nan 0.000 0.499 213 Y N 1.564 121.836 120.300 -0.046 0.000 2.184 213 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 213 Y C 2.297 178.210 175.900 0.022 0.000 1.129 213 Y CA 0.984 59.073 58.100 -0.019 0.000 1.144 213 Y CB -0.240 38.233 38.460 0.022 0.000 0.995 213 Y HN -0.151 nan 8.280 nan 0.000 0.513 214 L N 0.309 121.679 121.223 0.245 0.000 2.042 214 L HA -0.283 4.057 4.340 0.000 0.000 0.210 214 L C 2.274 179.183 176.870 0.066 0.000 1.076 214 L CA 1.845 56.782 54.840 0.160 0.000 0.749 214 L CB -0.668 41.450 42.059 0.099 0.000 0.893 214 L HN 0.212 nan 8.230 nan 0.000 0.432 215 K N -0.007 120.408 120.400 0.025 0.000 2.209 215 K HA -0.132 4.188 4.320 0.000 0.000 0.204 215 K C 2.139 178.709 176.600 -0.051 0.000 1.048 215 K CA 0.920 57.223 56.287 0.026 0.000 0.940 215 K CB -0.167 32.346 32.500 0.021 0.000 0.729 215 K HN 0.416 nan 8.250 nan 0.000 0.451 216 R N 0.031 120.413 120.500 -0.197 0.000 2.090 216 R HA -0.086 4.254 4.340 0.000 0.000 0.228 216 R C 1.478 177.514 176.300 -0.440 0.000 1.110 216 R CA 1.150 57.017 56.100 -0.388 0.000 0.973 216 R CB -0.250 29.656 30.300 -0.657 0.000 0.869 216 R HN 0.254 nan 8.270 nan 0.000 0.440 217 Y N -0.256 119.953 120.300 -0.152 0.000 2.466 217 Y HA 0.293 4.842 4.550 -0.000 0.000 0.272 217 Y C 0.897 176.745 175.900 -0.087 0.000 1.169 217 Y CA -0.275 57.742 58.100 -0.138 0.000 1.285 217 Y CB 0.649 39.000 38.460 -0.183 0.000 1.078 217 Y HN 0.024 nan 8.280 nan 0.000 0.523 218 A N -0.024 122.841 122.820 0.075 0.000 3.292 218 A HA 0.331 4.651 4.320 0.000 0.000 0.231 218 A C -1.960 175.695 177.584 0.117 0.000 0.952 218 A CA -0.712 51.380 52.037 0.091 0.000 1.044 218 A CB 0.169 19.236 19.000 0.112 0.000 1.236 218 A HN -0.025 nan 8.150 nan 0.000 0.525 219 P HA -0.131 nan 4.420 nan 0.000 0.216 219 P C 1.261 178.643 177.300 0.136 0.000 1.153 219 P CA 1.174 64.330 63.100 0.093 0.000 0.844 219 P CB 0.415 32.140 31.700 0.041 0.000 0.787 220 K N -0.019 120.448 120.400 0.112 0.000 2.057 220 K HA -0.036 4.284 4.320 0.000 0.000 0.207 220 K C 2.361 179.065 176.600 0.172 0.000 1.049 220 K CA 1.101 57.462 56.287 0.123 0.000 0.931 220 K CB -1.200 31.346 32.500 0.076 0.000 0.714 220 K HN 0.066 nan 8.250 nan 0.000 0.440 221 L N 0.653 121.974 121.223 0.163 0.000 2.046 221 L HA -0.241 4.099 4.340 0.000 0.000 0.208 221 L C 2.332 179.476 176.870 0.457 0.000 1.077 221 L CA 1.584 56.557 54.840 0.222 0.000 0.747 221 L CB -0.464 41.734 42.059 0.231 0.000 0.896 221 L HN 0.405 nan 8.230 nan 0.000 0.432 222 D N -0.097 120.559 120.400 0.427 0.000 2.097 222 D HA -0.256 4.384 4.640 0.000 0.000 0.195 222 D C 1.944 178.519 176.300 0.457 0.000 0.989 222 D CA 1.433 55.723 54.000 0.483 0.000 0.827 222 D CB 0.180 41.209 40.800 0.382 0.000 0.966 222 D HN 0.385 nan 8.370 nan 0.000 0.456 223 E N -0.213 120.192 120.200 0.341 0.000 2.033 223 E HA -0.233 4.117 4.350 0.000 0.000 0.199 223 E C 2.127 178.887 176.600 0.267 0.000 1.011 223 E CA 1.411 57.987 56.400 0.294 0.000 0.815 223 E CB -0.597 29.227 29.700 0.206 0.000 0.755 223 E HN 0.412 nan 8.360 nan 0.000 0.451 224 W N -0.031 121.303 121.300 0.056 0.000 2.313 224 W HA -0.239 4.421 4.660 -0.000 0.000 0.293 224 W C 1.689 178.130 176.519 -0.130 0.000 1.216 224 W CA 1.682 58.987 57.345 -0.066 0.000 1.223 224 W CB -0.291 29.075 29.460 -0.157 0.000 1.138 224 W HN 0.154 nan 8.180 nan 0.000 0.535 225 F N -2.117 117.983 119.950 0.250 0.000 2.558 225 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 225 F C 1.918 177.752 175.800 0.058 0.000 1.119 225 F CA 1.062 59.051 58.000 -0.019 0.000 1.451 225 F CB -0.988 37.760 39.000 -0.419 0.000 1.091 225 F HN -0.085 nan 8.300 nan 0.000 0.563 226 Y N -0.024 120.360 120.300 0.139 0.000 2.205 226 Y HA 0.077 4.627 4.550 0.000 0.000 0.292 226 Y C 1.957 177.700 175.900 -0.262 0.000 1.119 226 Y CA 1.262 59.245 58.100 -0.196 0.000 1.117 226 Y CB -0.611 37.612 38.460 -0.396 0.000 1.037 226 Y HN -0.102 nan 8.280 nan 0.000 0.510 227 L N -0.031 121.078 121.223 -0.190 0.000 2.478 227 L HA 0.117 4.457 4.340 0.000 0.000 0.223 227 L C 0.974 177.622 176.870 -0.369 0.000 1.140 227 L CA 0.355 55.009 54.840 -0.309 0.000 0.842 227 L CB -0.498 41.466 42.059 -0.158 0.000 0.953 227 L HN 0.200 nan 8.230 nan 0.000 0.452 231 A N 0.870 123.771 122.820 0.135 0.000 1.873 231 A HA -0.026 4.294 4.320 0.000 0.000 0.215 231 A C 2.122 179.830 177.584 0.206 0.000 1.186 231 A CA 2.625 54.753 52.037 0.152 0.000 0.616 231 A CB -1.207 17.849 19.000 0.093 0.000 0.823 231 A HN 0.352 nan 8.150 nan 0.000 0.442 232 T N -1.453 113.226 114.554 0.209 0.000 2.643 232 T HA -0.248 4.102 4.350 0.000 0.000 0.264 232 T C 1.571 176.493 174.700 0.370 0.000 1.045 232 T CA 1.448 63.692 62.100 0.240 0.000 1.155 232 T CB -0.597 68.403 68.868 0.220 0.000 0.863 232 T HN 0.732 nan 8.240 nan 0.000 0.420 233 W N 2.143 123.567 121.300 0.205 0.000 2.313 233 W HA -0.155 4.505 4.660 0.000 0.000 0.293 233 W C 2.315 178.982 176.519 0.247 0.000 1.216 233 W CA 1.147 58.670 57.345 0.297 0.000 1.223 233 W CB -0.522 29.120 29.460 0.303 0.000 1.138 233 W HN 0.297 nan 8.180 nan 0.000 0.535 234 G N 0.162 109.341 108.800 0.631 0.000 2.464 234 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 234 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 234 G C 0.745 175.724 174.900 0.133 0.000 1.138 234 G CA 0.174 45.544 45.100 0.448 0.000 0.793 234 G HN 0.045 nan 8.290 nan 0.000 0.539 235 K N 0.000 120.466 120.400 0.111 0.000 2.780 235 K HA 0.000 4.320 4.320 0.000 0.000 0.191 235 K CA 0.000 56.306 56.287 0.032 0.000 0.838 235 K CB 0.000 32.531 32.500 0.052 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543