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 2gdd_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 0.000 176.124 176.117 0.011 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 17 V N 4.468 124.388 119.914 0.009 0.000 2.432 17 V HA 0.624 4.744 4.120 -0.000 0.000 0.275 17 V C 1.203 177.299 176.094 0.003 0.000 1.043 17 V CA 0.622 62.928 62.300 0.010 0.000 0.925 17 V CB 1.223 33.051 31.823 0.007 0.000 0.985 17 V HN 1.125 nan 8.190 nan 0.000 0.466 18 G N 3.692 112.496 108.800 0.008 0.000 2.221 18 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.265 18 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.265 18 G C 0.450 175.357 174.900 0.012 0.000 1.041 18 G CA 0.275 45.378 45.100 0.005 0.000 0.807 18 G HN 1.278 nan 8.290 nan 0.000 0.502 19 G N -0.968 107.846 108.800 0.024 0.000 2.782 19 G HA2 0.855 4.815 3.960 -0.000 0.000 0.201 19 G HA3 0.855 4.815 3.960 -0.000 0.000 0.201 19 G C -0.104 174.834 174.900 0.064 0.000 1.374 19 G CA 0.294 45.423 45.100 0.049 0.000 1.039 19 G HN 1.365 nan 8.290 nan 0.000 0.576 20 Q N -1.439 118.411 119.800 0.084 0.000 2.482 20 Q HA 0.464 4.803 4.340 -0.000 0.000 0.286 20 Q C -1.145 174.891 176.000 0.059 0.000 1.007 20 Q CA -0.825 55.023 55.803 0.075 0.000 0.801 20 Q CB 1.808 30.605 28.738 0.098 0.000 1.455 20 Q HN 0.495 nan 8.270 nan 0.000 0.398 21 E N 0.573 120.798 120.200 0.040 0.000 2.414 21 E HA 0.322 4.672 4.350 -0.000 0.000 0.263 21 E C -0.801 175.810 176.600 0.017 0.000 1.000 21 E CA 0.152 56.560 56.400 0.015 0.000 0.914 21 E CB 0.719 30.431 29.700 0.021 0.000 0.948 21 E HN 0.587 nan 8.360 nan 0.000 0.444 22 A N 5.546 128.366 122.820 -0.000 0.000 2.354 22 A HA 0.399 4.719 4.320 -0.000 0.000 0.269 22 A C -2.306 175.242 177.584 -0.061 0.000 1.109 22 A CA -1.423 50.632 52.037 0.030 0.000 0.800 22 A CB 0.388 19.491 19.000 0.172 0.000 1.045 22 A HN 0.513 nan 8.150 nan 0.000 0.489 23 P HA 0.140 nan 4.420 nan 0.000 0.269 23 P C 0.494 177.693 177.300 -0.169 0.000 1.209 23 P CA -0.224 62.791 63.100 -0.142 0.000 0.776 23 P CB 0.498 32.084 31.700 -0.189 0.000 0.876 24 R N 1.087 121.537 120.500 -0.084 0.000 2.159 24 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 24 R C 1.688 177.958 176.300 -0.051 0.000 1.131 24 R CA 1.876 57.974 56.100 -0.005 0.000 0.982 24 R CB -0.767 29.576 30.300 0.072 0.000 0.868 24 R HN 0.562 nan 8.270 nan 0.000 0.453 25 S N 0.144 115.752 115.700 -0.152 0.000 2.603 25 S HA 0.081 4.551 4.470 -0.000 0.000 0.220 25 S C 0.344 174.658 174.600 -0.477 0.000 0.967 25 S CA -0.042 58.029 58.200 -0.216 0.000 0.920 25 S CB 0.122 63.220 63.200 -0.170 0.000 0.773 25 S HN 0.125 nan 8.310 nan 0.000 0.529 26 K N 0.214 120.202 120.400 -0.687 0.000 2.267 26 K HA 0.420 4.740 4.320 -0.000 0.000 0.246 26 K C -1.182 174.652 176.600 -1.277 0.000 0.954 26 K CA -0.931 54.600 56.287 -1.259 0.000 0.824 26 K CB 0.943 32.387 32.500 -1.760 0.000 1.167 26 K HN 0.396 nan 8.250 nan 0.000 0.431 27 W N 0.053 120.721 121.300 -1.054 0.000 5.432 27 W HA -0.101 4.559 4.660 -0.000 0.000 0.413 27 W C -2.014 173.726 176.519 -1.298 0.000 1.618 27 W CA -0.840 55.655 57.345 -1.416 0.000 0.942 27 W CB -1.713 27.239 29.460 -0.847 0.000 2.830 27 W HN 0.547 nan 8.180 nan 0.000 1.362 28 P HA -0.183 nan 4.420 nan 0.000 0.225 28 P C 1.277 178.257 177.300 -0.533 0.000 1.148 28 P CA 2.208 64.800 63.100 -0.846 0.000 0.779 28 P CB -0.199 30.889 31.700 -1.020 0.000 0.780 29 W N -1.209 119.961 121.300 -0.217 0.000 3.077 29 W HA 0.322 4.982 4.660 -0.000 0.000 0.266 29 W C 0.521 177.026 176.519 -0.024 0.000 1.300 29 W CA -0.399 56.887 57.345 -0.098 0.000 1.586 29 W CB -1.597 27.832 29.460 -0.052 0.000 1.103 29 W HN -0.186 nan 8.180 nan 0.000 0.652 30 Q N 2.846 122.672 119.800 0.042 0.000 2.286 30 Q HA 0.273 4.613 4.340 -0.000 0.000 0.290 30 Q C -0.075 176.045 176.000 0.201 0.000 1.049 30 Q CA 0.327 56.206 55.803 0.126 0.000 0.923 30 Q CB 0.892 29.584 28.738 -0.075 0.000 1.183 30 Q HN 0.284 nan 8.270 nan 0.000 0.383 31 V N 0.238 120.307 119.914 0.259 0.000 3.141 31 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 31 V C -0.820 175.461 176.094 0.313 0.000 1.157 31 V CA -0.647 61.795 62.300 0.236 0.000 1.041 31 V CB 2.119 34.016 31.823 0.123 0.000 1.071 31 V HN 0.698 nan 8.190 nan 0.000 0.441 32 S N 1.199 116.961 115.700 0.104 0.000 2.532 32 S HA 0.730 5.200 4.470 -0.000 0.000 0.299 32 S C -0.925 173.579 174.600 -0.160 0.000 1.105 32 S CA -0.719 57.479 58.200 -0.003 0.000 1.018 32 S CB 0.935 63.963 63.200 -0.286 0.000 1.021 32 S HN 0.821 nan 8.310 nan 0.000 0.483 33 L N 5.057 126.036 121.223 -0.406 0.000 2.312 33 L HA 0.654 4.993 4.340 -0.000 0.000 0.281 33 L C 0.177 176.810 176.870 -0.395 0.000 1.070 33 L CA -0.889 53.657 54.840 -0.491 0.000 0.805 33 L CB 0.875 42.375 42.059 -0.931 0.000 1.174 33 L HN 0.521 nan 8.230 nan 0.000 0.434 34 R N 2.451 123.014 120.500 0.104 0.000 2.670 34 R HA 0.591 4.931 4.340 -0.000 0.000 0.289 34 R C -1.007 175.700 176.300 0.679 0.000 0.965 34 R CA -0.771 55.577 56.100 0.412 0.000 0.899 34 R CB 2.484 33.033 30.300 0.416 0.000 1.173 34 R HN 0.370 nan 8.270 nan 0.000 0.456 35 V N 2.346 122.565 119.914 0.508 0.000 2.581 35 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 35 V C -0.634 175.387 176.094 -0.122 0.000 1.041 35 V CA -0.793 61.609 62.300 0.171 0.000 0.907 35 V CB 1.529 33.226 31.823 -0.210 0.000 0.994 35 V HN 0.783 nan 8.190 nan 0.000 0.442 36 H N 6.309 125.056 119.070 -0.539 0.000 3.026 36 H HA 0.275 4.830 4.556 -0.000 0.000 0.289 36 H C -0.175 174.745 175.328 -0.681 0.000 1.022 36 H CA 0.318 55.659 56.048 -1.179 0.000 1.477 36 H CB -0.199 28.959 29.762 -1.007 0.000 1.510 36 H HN 0.716 nan 8.280 nan 0.000 0.535 37 Y N 1.882 122.015 120.300 -0.278 0.000 3.103 37 Y HA -0.178 4.372 4.550 -0.000 0.000 0.349 37 Y C -0.217 175.572 175.900 -0.184 0.000 1.277 37 Y CA -0.844 57.150 58.100 -0.177 0.000 1.493 37 Y CB 0.014 38.416 38.460 -0.096 0.000 1.290 37 Y HN 0.612 nan 8.280 nan 0.000 0.651 38 W N 4.603 125.948 121.300 0.075 0.000 2.518 38 W HA 0.193 4.853 4.660 -0.000 0.000 0.439 38 W C 0.357 176.936 176.519 0.100 0.000 1.075 38 W CA -0.314 57.073 57.345 0.071 0.000 1.646 38 W CB -0.124 29.439 29.460 0.172 0.000 1.721 38 W HN 0.501 nan 8.180 nan 0.000 0.386 39 M N 3.057 122.588 119.600 -0.116 0.000 2.217 39 M HA 0.129 4.609 4.480 -0.000 0.000 0.354 39 M C 0.313 176.789 176.300 0.293 0.000 1.225 39 M CA -0.428 54.871 55.300 -0.002 0.000 1.137 39 M CB 0.492 32.836 32.600 -0.427 0.000 1.576 39 M HN 0.406 nan 8.290 nan 0.000 0.461 40 H N 4.809 124.038 119.070 0.264 0.000 2.767 40 H HA 0.213 4.769 4.556 -0.000 0.000 0.316 40 H C -0.321 175.092 175.328 0.143 0.000 1.059 40 H CA 0.261 56.346 56.048 0.061 0.000 1.461 40 H CB 0.422 30.076 29.762 -0.179 0.000 1.475 40 H HN 0.651 nan 8.280 nan 0.000 0.531 41 F N 1.057 120.756 119.950 -0.418 0.000 2.778 41 F HA 0.429 4.956 4.527 -0.000 0.000 0.314 41 F C -0.347 175.278 175.800 -0.290 0.000 1.073 41 F CA -0.737 57.133 58.000 -0.218 0.000 1.218 41 F CB 0.014 38.947 39.000 -0.112 0.000 1.037 41 F HN 0.431 nan 8.300 nan 0.000 0.594 42 c N 0.494 118.390 118.600 -1.174 0.000 3.311 42 c HA 0.791 5.360 4.570 -0.000 0.000 0.325 42 c C 0.629 174.387 174.090 -0.553 0.000 1.352 42 c CA -0.509 55.421 56.329 -0.665 0.000 1.308 42 c CB 1.205 43.376 42.510 -0.565 0.000 1.619 42 c HN 0.700 nan 8.230 nan 0.000 0.469 43 G N -0.244 108.487 108.800 -0.116 0.000 2.613 43 G HA2 0.838 4.798 3.960 -0.000 0.000 0.303 43 G HA3 0.838 4.798 3.960 -0.000 0.000 0.303 43 G C -0.233 174.660 174.900 -0.010 0.000 1.312 43 G CA 0.200 45.350 45.100 0.084 0.000 1.036 43 G HN 1.448 nan 8.290 nan 0.000 0.513 44 G N -1.667 107.173 108.800 0.068 0.000 2.489 44 G HA2 0.657 4.617 3.960 -0.000 0.000 0.305 44 G HA3 0.657 4.617 3.960 -0.000 0.000 0.305 44 G C -1.009 173.961 174.900 0.117 0.000 1.311 44 G CA 0.438 45.570 45.100 0.053 0.000 0.813 44 G HN 1.683 nan 8.290 nan 0.000 0.480 45 S N -1.278 114.494 115.700 0.120 0.000 2.536 45 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 45 S C -1.359 173.340 174.600 0.166 0.000 1.134 45 S CA -0.645 57.658 58.200 0.172 0.000 0.897 45 S CB 1.880 65.147 63.200 0.111 0.000 1.094 45 S HN 1.304 nan 8.310 nan 0.000 0.473 46 L N 3.436 124.785 121.223 0.211 0.000 2.313 46 L HA 0.538 4.878 4.340 -0.000 0.000 0.282 46 L C 0.565 177.557 176.870 0.204 0.000 1.092 46 L CA -0.151 54.810 54.840 0.202 0.000 0.831 46 L CB 0.331 42.503 42.059 0.189 0.000 1.159 46 L HN 0.842 nan 8.230 nan 0.000 0.442 47 I N 0.845 121.547 120.570 0.220 0.000 4.154 47 I HA 0.436 4.606 4.170 -0.000 0.000 0.334 47 I C -0.245 176.052 176.117 0.301 0.000 1.371 47 I CA -0.453 60.970 61.300 0.205 0.000 1.110 47 I CB 0.018 38.113 38.000 0.158 0.000 1.085 47 I HN 0.686 nan 8.210 nan 0.000 0.398 48 H N -0.099 119.101 119.070 0.217 0.000 3.094 48 H HA 0.282 4.838 4.556 -0.000 0.000 0.335 48 H C -2.679 172.781 175.328 0.219 0.000 1.254 48 H CA -0.709 55.482 56.048 0.239 0.000 1.240 48 H CB 1.766 31.732 29.762 0.339 0.000 1.936 48 H HN -0.344 nan 8.280 nan 0.000 0.536 49 P HA -0.185 nan 4.420 nan 0.000 0.218 49 P C 0.461 177.822 177.300 0.101 0.000 1.147 49 P CA 1.622 64.700 63.100 -0.037 0.000 0.827 49 P CB 0.252 31.858 31.700 -0.158 0.000 0.778 50 Q N -3.963 116.035 119.800 0.330 0.000 2.171 50 Q HA 0.091 4.431 4.340 -0.000 0.000 0.218 50 Q C -0.590 175.267 176.000 -0.239 0.000 0.822 50 Q CA -0.114 55.711 55.803 0.037 0.000 0.987 50 Q CB 0.438 29.137 28.738 -0.064 0.000 1.144 50 Q HN 0.273 nan 8.270 nan 0.000 0.494 51 W N 0.073 121.491 121.300 0.197 0.000 2.915 51 W HA 0.528 5.187 4.660 -0.000 0.000 0.337 51 W C -0.806 175.770 176.519 0.095 0.000 1.102 51 W CA -0.651 56.756 57.345 0.104 0.000 1.224 51 W CB 1.380 30.875 29.460 0.058 0.000 1.416 51 W HN -0.370 nan 8.180 nan 0.000 0.503 52 V N 4.259 124.351 119.914 0.297 0.000 2.495 52 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 52 V C -0.846 175.360 176.094 0.186 0.000 1.031 52 V CA -1.053 61.364 62.300 0.194 0.000 0.871 52 V CB 1.579 33.468 31.823 0.109 0.000 0.988 52 V HN 0.390 nan 8.190 nan 0.000 0.432 53 L N 4.920 126.231 121.223 0.146 0.000 2.295 53 L HA 0.849 5.189 4.340 -0.000 0.000 0.285 53 L C -0.006 176.906 176.870 0.070 0.000 1.035 53 L CA 1.083 55.993 54.840 0.117 0.000 0.806 53 L CB 1.685 43.805 42.059 0.101 0.000 1.214 53 L HN 0.844 nan 8.230 nan 0.000 0.426 54 T N 3.015 117.594 114.554 0.042 0.000 2.647 54 T HA 0.815 5.165 4.350 -0.000 0.000 0.295 54 T C -1.306 173.348 174.700 -0.078 0.000 1.126 54 T CA -0.073 62.014 62.100 -0.022 0.000 1.040 54 T CB 1.100 69.939 68.868 -0.050 0.000 1.472 54 T HN 0.882 nan 8.240 nan 0.000 0.500 55 A N 0.494 123.216 122.820 -0.162 0.000 2.310 55 A HA 0.729 5.049 4.320 -0.000 0.000 0.299 55 A C 1.400 178.754 177.584 -0.382 0.000 1.147 55 A CA 0.211 52.093 52.037 -0.257 0.000 0.818 55 A CB 0.389 19.209 19.000 -0.300 0.000 1.096 55 A HN 1.187 nan 8.150 nan 0.000 0.495 56 A N 1.087 123.581 122.820 -0.545 0.000 2.015 56 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 56 A C 1.715 178.834 177.584 -0.774 0.000 1.163 56 A CA 1.644 53.217 52.037 -0.774 0.000 0.646 56 A CB -0.889 17.346 19.000 -1.274 0.000 0.806 56 A HN 1.061 nan 8.150 nan 0.000 0.448 57 H N -2.175 116.542 119.070 -0.588 0.000 2.546 57 H HA -0.021 4.535 4.556 -0.000 0.000 0.277 57 H C 1.742 177.079 175.328 0.014 0.000 1.004 57 H CA 1.206 57.220 56.048 -0.057 0.000 1.231 57 H CB -0.658 29.202 29.762 0.164 0.000 1.382 57 H HN 0.412 nan 8.280 nan 0.000 0.580 58 c N 1.455 119.809 118.600 -0.411 0.000 2.450 58 c HA 0.095 4.665 4.570 -0.000 0.000 0.279 58 c C 1.553 175.707 174.090 0.106 0.000 1.335 58 c CA 0.454 56.721 56.329 -0.103 0.000 1.749 58 c CB -0.381 42.048 42.510 -0.135 0.000 1.963 58 c HN 0.540 nan 8.230 nan 0.000 0.501 59 V N -1.757 118.165 119.914 0.013 0.000 3.046 59 V HA 0.467 4.586 4.120 -0.000 0.000 0.316 59 V C -0.335 175.775 176.094 0.027 0.000 1.104 59 V CA -0.892 61.432 62.300 0.040 0.000 1.006 59 V CB 0.849 32.708 31.823 0.060 0.000 1.058 59 V HN 0.176 nan 8.190 nan 0.000 0.440 60 D N 1.103 121.506 120.400 0.004 0.000 4.368 60 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 60 D C 1.199 177.516 176.300 0.029 0.000 1.209 60 D CA 0.910 54.919 54.000 0.014 0.000 0.766 60 D CB 0.278 41.084 40.800 0.010 0.000 1.226 60 D HN 0.669 nan 8.370 nan 0.000 0.663 61 L N 4.117 125.358 121.223 0.030 0.000 2.051 61 L HA -0.301 4.039 4.340 -0.000 0.000 0.214 61 L C 2.669 179.572 176.870 0.056 0.000 1.076 61 L CA 1.797 56.659 54.840 0.037 0.000 0.758 61 L CB -0.480 41.591 42.059 0.019 0.000 0.890 61 L HN 0.545 nan 8.230 nan 0.000 0.433 62 A N -0.109 122.739 122.820 0.047 0.000 1.986 62 A HA -0.192 4.127 4.320 -0.000 0.000 0.220 62 A C 2.210 179.882 177.584 0.146 0.000 1.171 62 A CA 1.796 53.870 52.037 0.061 0.000 0.640 62 A CB -0.668 18.349 19.000 0.029 0.000 0.811 62 A HN 0.436 nan 8.150 nan 0.000 0.451 63 A N -1.721 121.181 122.820 0.136 0.000 2.291 63 A HA 0.494 4.814 4.320 -0.000 0.000 0.220 63 A C 0.345 178.141 177.584 0.354 0.000 1.262 63 A CA 0.149 52.302 52.037 0.193 0.000 0.867 63 A CB -0.514 18.524 19.000 0.064 0.000 0.888 63 A HN 0.668 nan 8.150 nan 0.000 0.487 64 L N -0.320 121.112 121.223 0.350 0.000 2.386 64 L HA 0.733 5.073 4.340 -0.000 0.000 0.271 64 L C -0.788 176.198 176.870 0.194 0.000 0.993 64 L CA -0.448 54.591 54.840 0.333 0.000 0.819 64 L CB 1.579 43.753 42.059 0.193 0.000 1.294 64 L HN 0.163 nan 8.230 nan 0.000 0.414 65 R N 3.257 123.851 120.500 0.157 0.000 2.739 65 R HA 0.741 5.081 4.340 -0.000 0.000 0.271 65 R C -1.760 174.518 176.300 -0.037 0.000 1.010 65 R CA -0.846 55.194 56.100 -0.100 0.000 0.897 65 R CB 2.271 32.269 30.300 -0.504 0.000 1.236 65 R HN 0.465 nan 8.270 nan 0.000 0.466 66 V N 1.841 121.702 119.914 -0.088 0.000 2.555 66 V HA 0.300 4.420 4.120 -0.000 0.000 0.302 66 V C -0.521 175.524 176.094 -0.082 0.000 1.038 66 V CA -0.760 61.500 62.300 -0.067 0.000 0.887 66 V CB 1.947 33.743 31.823 -0.045 0.000 0.991 66 V HN 0.585 nan 8.190 nan 0.000 0.434 67 Q N 3.660 123.415 119.800 -0.074 0.000 2.333 67 Q HA 0.570 4.910 4.340 -0.000 0.000 0.265 67 Q C -1.118 174.866 176.000 -0.026 0.000 0.989 67 Q CA -0.394 55.364 55.803 -0.075 0.000 0.842 67 Q CB 1.519 30.180 28.738 -0.127 0.000 1.262 67 Q HN 0.528 nan 8.270 nan 0.000 0.451 68 L N 2.300 123.523 121.223 -0.001 0.000 2.475 68 L HA 0.370 4.710 4.340 -0.000 0.000 0.250 68 L C 0.645 177.557 176.870 0.070 0.000 1.224 68 L CA 0.149 55.012 54.840 0.039 0.000 0.821 68 L CB 0.062 42.140 42.059 0.031 0.000 1.141 68 L HN 0.769 nan 8.230 nan 0.000 0.494 69 R N 1.186 121.731 120.500 0.074 0.000 2.478 69 R HA -0.089 4.251 4.340 -0.000 0.000 0.281 69 R C -0.509 175.878 176.300 0.145 0.000 0.939 69 R CA 0.796 56.954 56.100 0.098 0.000 1.120 69 R CB 0.052 30.288 30.300 -0.107 0.000 0.885 69 R HN 0.604 nan 8.270 nan 0.000 0.415 70 E N 2.214 122.568 120.200 0.258 0.000 2.292 70 E HA 0.002 4.352 4.350 -0.000 0.000 0.272 70 E C -0.381 176.402 176.600 0.306 0.000 0.881 70 E CA -0.586 55.953 56.400 0.232 0.000 0.754 70 E CB 1.923 31.680 29.700 0.096 0.000 1.201 70 E HN 0.532 nan 8.360 nan 0.000 0.425 71 Q N 1.347 121.279 119.800 0.220 0.000 2.123 71 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 71 Q C -0.513 175.388 176.000 -0.166 0.000 0.966 71 Q CA 1.744 57.568 55.803 0.036 0.000 0.845 71 Q CB 0.182 28.949 28.738 0.049 0.000 0.907 71 Q HN 0.459 nan 8.270 nan 0.000 0.439 72 H N -1.069 118.177 119.070 0.294 0.000 2.689 72 H HA 0.368 4.924 4.556 -0.000 0.000 0.346 72 H C -1.039 174.388 175.328 0.166 0.000 1.037 72 H CA -0.710 55.494 56.048 0.260 0.000 1.234 72 H CB 1.169 31.002 29.762 0.118 0.000 1.572 72 H HN 0.043 nan 8.280 nan 0.000 0.524 73 L N 3.877 125.140 121.223 0.068 0.000 2.559 73 L HA -0.184 4.156 4.340 -0.000 0.000 0.282 73 L C 0.241 177.028 176.870 -0.137 0.000 1.232 73 L CA 0.715 55.263 54.840 -0.486 0.000 0.885 73 L CB -0.027 41.390 42.059 -1.069 0.000 1.131 73 L HN 0.947 nan 8.230 nan 0.000 0.498 74 Y N 0.651 120.980 120.300 0.049 0.000 4.545 74 Y HA -0.376 4.174 4.550 -0.000 0.000 0.306 74 Y C 0.501 176.527 175.900 0.210 0.000 1.060 74 Y CA 0.984 59.160 58.100 0.126 0.000 1.834 74 Y CB -2.251 36.285 38.460 0.127 0.000 1.008 74 Y HN 0.548 nan 8.280 nan 0.000 0.436 80 D N 1.953 122.367 120.400 0.024 0.000 2.458 80 D HA 0.069 4.709 4.640 -0.000 0.000 0.243 80 D C 0.285 176.574 176.300 -0.019 0.000 1.146 80 D CA 0.851 54.860 54.000 0.015 0.000 0.877 80 D CB 0.625 41.468 40.800 0.071 0.000 1.176 80 D HN 0.092 nan 8.370 nan 0.000 0.461 81 Q N 2.127 121.902 119.800 -0.042 0.000 3.484 81 Q HA 0.226 4.566 4.340 -0.000 0.000 0.255 81 Q C -0.564 175.381 176.000 -0.090 0.000 0.909 81 Q CA -0.374 55.394 55.803 -0.058 0.000 0.774 81 Q CB 0.808 29.523 28.738 -0.040 0.000 1.431 81 Q HN 0.332 nan 8.270 nan 0.000 0.423 82 L N 1.810 122.947 121.223 -0.143 0.000 2.490 82 L HA 0.206 4.546 4.340 -0.000 0.000 0.274 82 L C -0.104 176.646 176.870 -0.201 0.000 1.201 82 L CA 0.319 55.028 54.840 -0.218 0.000 0.869 82 L CB 0.093 41.906 42.059 -0.410 0.000 1.123 82 L HN 0.321 nan 8.230 nan 0.000 0.484 83 L N 5.178 126.295 121.223 -0.177 0.000 2.333 83 L HA 0.503 4.843 4.340 -0.000 0.000 0.280 83 L C -2.084 174.691 176.870 -0.157 0.000 1.004 83 L CA -1.990 52.765 54.840 -0.142 0.000 0.820 83 L CB 1.868 43.870 42.059 -0.095 0.000 1.247 83 L HN 0.404 nan 8.230 nan 0.000 0.416 84 P HA 0.129 nan 4.420 nan 0.000 0.274 84 P C -0.858 176.383 177.300 -0.099 0.000 1.237 84 P CA -0.282 62.742 63.100 -0.128 0.000 0.793 84 P CB 1.709 33.343 31.700 -0.111 0.000 0.977 85 V N 1.847 121.716 119.914 -0.075 0.000 2.459 85 V HA 0.135 4.255 4.120 -0.000 0.000 0.295 85 V C 1.621 177.673 176.094 -0.070 0.000 1.029 85 V CA 0.102 62.358 62.300 -0.074 0.000 0.874 85 V CB 1.240 33.041 31.823 -0.038 0.000 0.985 85 V HN 0.746 nan 8.190 nan 0.000 0.438 86 S N 4.207 119.844 115.700 -0.103 0.000 2.456 86 S HA 0.229 4.699 4.470 -0.000 0.000 0.224 86 S C 0.783 175.343 174.600 -0.068 0.000 1.035 86 S CA 0.027 58.176 58.200 -0.085 0.000 0.940 86 S CB 0.315 63.451 63.200 -0.107 0.000 0.799 86 S HN 0.641 nan 8.310 nan 0.000 0.508 87 R N -0.020 120.424 120.500 -0.092 0.000 2.651 87 R HA 0.550 4.890 4.340 -0.000 0.000 0.278 87 R C -1.991 174.297 176.300 -0.020 0.000 1.010 87 R CA -0.703 55.369 56.100 -0.047 0.000 0.896 87 R CB 1.350 31.623 30.300 -0.044 0.000 1.211 87 R HN 0.184 nan 8.270 nan 0.000 0.456 88 I N 6.059 126.638 120.570 0.015 0.000 2.382 88 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 88 I C -0.358 175.784 176.117 0.041 0.000 1.007 88 I CA -0.517 60.806 61.300 0.037 0.000 1.142 88 I CB 1.515 39.540 38.000 0.041 0.000 1.289 88 I HN 0.553 nan 8.210 nan 0.000 0.453 89 I N 6.946 127.543 120.570 0.044 0.000 2.354 89 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 89 I C -0.266 175.949 176.117 0.164 0.000 1.007 89 I CA -0.711 60.593 61.300 0.007 0.000 1.167 89 I CB 1.863 39.679 38.000 -0.306 0.000 1.320 89 I HN 0.111 nan 8.210 nan 0.000 0.458 90 V N 5.254 125.266 119.914 0.162 0.000 2.435 90 V HA 0.219 4.338 4.120 -0.000 0.000 0.290 90 V C 0.413 176.558 176.094 0.086 0.000 1.030 90 V CA -0.758 61.608 62.300 0.110 0.000 0.881 90 V CB 1.432 33.288 31.823 0.056 0.000 0.983 90 V HN 0.598 nan 8.190 nan 0.000 0.445 91 H N 8.563 127.415 119.070 -0.364 0.000 3.192 91 H HA 0.006 4.562 4.556 -0.000 0.000 0.295 91 H C -1.369 173.850 175.328 -0.180 0.000 0.943 91 H CA -0.972 54.660 56.048 -0.693 0.000 1.416 91 H CB 1.487 30.565 29.762 -1.139 0.000 1.434 91 H HN 0.421 nan 8.280 nan 0.000 0.565 92 P HA -0.164 nan 4.420 nan 0.000 0.221 92 P C 1.041 178.482 177.300 0.235 0.000 1.145 92 P CA 0.972 64.161 63.100 0.148 0.000 0.795 92 P CB 0.451 32.219 31.700 0.112 0.000 0.775 93 Q N -1.310 118.735 119.800 0.408 0.000 2.472 93 Q HA 0.044 4.384 4.340 -0.000 0.000 0.208 93 Q C 0.566 176.657 176.000 0.151 0.000 0.958 93 Q CA -0.011 55.926 55.803 0.224 0.000 0.932 93 Q CB -0.387 28.438 28.738 0.144 0.000 1.007 93 Q HN 0.327 nan 8.270 nan 0.000 0.508 94 F N -0.145 119.811 119.950 0.010 0.000 2.399 94 F HA 0.101 4.628 4.527 -0.000 0.000 0.342 94 F C 0.579 176.431 175.800 0.086 0.000 1.106 94 F CA -0.158 57.828 58.000 -0.023 0.000 1.196 94 F CB 0.569 39.515 39.000 -0.090 0.000 1.163 94 F HN -0.086 nan 8.300 nan 0.000 0.547 95 Y N 2.410 122.024 120.300 -1.143 0.000 2.713 95 Y HA 0.199 4.749 4.550 -0.000 0.000 0.265 95 Y C -0.026 175.065 175.900 -1.348 0.000 1.177 95 Y CA 0.878 58.378 58.100 -0.999 0.000 1.144 95 Y CB 0.199 38.391 38.460 -0.446 0.000 1.360 95 Y HN 0.641 nan 8.280 nan 0.000 0.491 96 T N -1.908 111.906 114.554 -1.233 0.000 2.883 96 T HA 0.653 5.003 4.350 -0.000 0.000 0.301 96 T C 0.735 175.212 174.700 -0.372 0.000 1.158 96 T CA -0.275 61.357 62.100 -0.781 0.000 1.007 96 T CB 1.511 70.101 68.868 -0.463 0.000 1.186 96 T HN 0.204 nan 8.240 nan 0.000 0.499 97 A N 0.617 123.338 122.820 -0.165 0.000 1.930 97 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 97 A C 2.146 179.412 177.584 -0.531 0.000 1.175 97 A CA 1.477 53.429 52.037 -0.142 0.000 0.627 97 A CB -1.005 17.851 19.000 -0.241 0.000 0.815 97 A HN 0.799 nan 8.150 nan 0.000 0.443 98 Q N -0.019 119.288 119.800 -0.821 0.000 2.124 98 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 98 Q C 1.844 177.595 176.000 -0.414 0.000 0.977 98 Q CA 1.482 56.711 55.803 -0.957 0.000 0.850 98 Q CB -0.446 27.787 28.738 -0.841 0.000 0.901 98 Q HN 0.760 nan 8.270 nan 0.000 0.429 99 I N -1.020 119.376 120.570 -0.290 0.000 2.286 99 I HA -0.027 4.142 4.170 -0.000 0.000 0.245 99 I C 1.113 177.173 176.117 -0.096 0.000 1.104 99 I CA 0.943 62.146 61.300 -0.162 0.000 1.397 99 I CB -0.150 37.766 38.000 -0.140 0.000 1.072 99 I HN 0.314 nan 8.210 nan 0.000 0.417 100 G N -1.034 107.727 108.800 -0.064 0.000 2.343 100 G HA2 0.289 4.249 3.960 -0.000 0.000 0.465 100 G HA3 0.289 4.249 3.960 -0.000 0.000 0.465 100 G C 0.019 174.938 174.900 0.031 0.000 1.282 100 G CA -0.406 44.693 45.100 -0.002 0.000 0.996 100 G HN 0.820 nan 8.290 nan 0.000 0.521 101 A N -1.067 121.703 122.820 -0.083 0.000 2.791 101 A HA -0.059 4.261 4.320 -0.000 0.000 0.292 101 A C 0.529 177.903 177.584 -0.351 0.000 1.487 101 A CA 1.918 53.686 52.037 -0.450 0.000 0.760 101 A CB -1.592 17.123 19.000 -0.475 0.000 1.031 101 A HN 2.162 nan 8.150 nan 0.000 0.503 102 D N 0.069 120.350 120.400 -0.199 0.000 2.608 102 D HA 0.541 5.180 4.640 -0.000 0.000 0.224 102 D C -0.158 175.929 176.300 -0.356 0.000 1.123 102 D CA 0.529 54.379 54.000 -0.249 0.000 1.030 102 D CB -0.355 40.473 40.800 0.046 0.000 1.093 102 D HN 0.665 nan 8.370 nan 0.000 0.497 103 I N 0.744 121.003 120.570 -0.517 0.000 2.913 103 I HA 0.717 4.886 4.170 -0.000 0.000 0.302 103 I C -1.715 174.218 176.117 -0.307 0.000 1.246 103 I CA -0.604 60.475 61.300 -0.369 0.000 1.010 103 I CB 1.791 39.551 38.000 -0.399 0.000 1.259 103 I HN 0.251 nan 8.210 nan 0.000 0.434 104 A N 6.131 128.929 122.820 -0.037 0.000 2.586 104 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 104 A C -2.271 175.456 177.584 0.237 0.000 1.086 104 A CA -0.561 51.565 52.037 0.147 0.000 0.665 104 A CB 1.590 20.578 19.000 -0.019 0.000 1.279 104 A HN 0.590 nan 8.150 nan 0.000 0.423 105 L N 0.193 121.560 121.223 0.241 0.000 2.381 105 L HA 0.656 4.996 4.340 -0.000 0.000 0.268 105 L C -1.513 175.481 176.870 0.207 0.000 0.997 105 L CA -0.824 54.139 54.840 0.205 0.000 0.818 105 L CB 1.980 44.093 42.059 0.089 0.000 1.310 105 L HN 0.543 nan 8.230 nan 0.000 0.416 106 L N 2.351 123.706 121.223 0.220 0.000 2.349 106 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 106 L C -0.206 176.631 176.870 -0.055 0.000 0.996 106 L CA -0.140 54.750 54.840 0.083 0.000 0.825 106 L CB 1.737 43.823 42.059 0.044 0.000 1.243 106 L HN 0.505 nan 8.230 nan 0.000 0.412 107 E N 3.692 123.696 120.200 -0.326 0.000 2.146 107 E HA 0.464 4.813 4.350 -0.000 0.000 0.282 107 E C -0.970 175.359 176.600 -0.453 0.000 0.989 107 E CA -0.574 55.321 56.400 -0.843 0.000 0.799 107 E CB 0.849 29.829 29.700 -1.200 0.000 1.088 107 E HN 0.497 nan 8.360 nan 0.000 0.397 108 L N 4.120 125.103 121.223 -0.400 0.000 2.436 108 L HA 0.121 4.461 4.340 -0.000 0.000 0.265 108 L C 1.407 178.150 176.870 -0.211 0.000 1.168 108 L CA -0.049 54.656 54.840 -0.225 0.000 0.815 108 L CB 0.663 42.630 42.059 -0.153 0.000 1.109 108 L HN 0.741 nan 8.230 nan 0.000 0.462 109 E N 0.391 120.505 120.200 -0.143 0.000 2.204 109 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 109 E C -0.125 176.419 176.600 -0.093 0.000 0.989 109 E CA 0.825 57.157 56.400 -0.112 0.000 0.824 109 E CB 0.278 29.927 29.700 -0.085 0.000 0.756 109 E HN 0.432 nan 8.360 nan 0.000 0.477 110 E N -0.117 120.032 120.200 -0.086 0.000 2.367 110 E HA 0.275 4.625 4.350 -0.000 0.000 0.273 110 E C -2.543 174.026 176.600 -0.051 0.000 0.903 110 E CA -2.352 54.014 56.400 -0.058 0.000 0.764 110 E CB 1.803 31.476 29.700 -0.044 0.000 1.252 110 E HN -0.103 nan 8.360 nan 0.000 0.446 111 P HA 0.130 nan 4.420 nan 0.000 0.272 111 P C -0.155 177.140 177.300 -0.009 0.000 1.230 111 P CA -0.311 62.785 63.100 -0.007 0.000 0.788 111 P CB 0.786 32.493 31.700 0.012 0.000 0.949 112 V N 2.211 122.125 119.914 0.001 0.000 2.713 112 V HA 0.263 4.383 4.120 -0.000 0.000 0.307 112 V C 0.422 176.523 176.094 0.011 0.000 1.052 112 V CA -0.537 61.767 62.300 0.007 0.000 0.967 112 V CB 1.454 33.290 31.823 0.021 0.000 1.019 112 V HN 0.425 nan 8.190 nan 0.000 0.459 113 K N 2.808 123.217 120.400 0.016 0.000 2.253 113 K HA 0.448 4.768 4.320 -0.000 0.000 0.277 113 K C -0.471 176.152 176.600 0.039 0.000 1.053 113 K CA -0.199 56.100 56.287 0.020 0.000 0.892 113 K CB 1.180 33.690 32.500 0.015 0.000 1.102 113 K HN 0.567 nan 8.250 nan 0.000 0.469 114 V N 0.411 120.353 119.914 0.047 0.000 3.036 114 V HA 0.832 4.952 4.120 -0.000 0.000 0.308 114 V C 0.108 176.249 176.094 0.079 0.000 1.070 114 V CA -0.383 61.967 62.300 0.083 0.000 1.056 114 V CB 1.457 33.343 31.823 0.106 0.000 1.084 114 V HN 0.844 nan 8.190 nan 0.000 0.471 115 S N 0.495 116.266 115.700 0.120 0.000 2.703 115 S HA 0.388 4.858 4.470 -0.000 0.000 0.273 115 S C 0.739 175.444 174.600 0.175 0.000 1.178 115 S CA -0.002 58.260 58.200 0.103 0.000 0.838 115 S CB 0.780 64.035 63.200 0.091 0.000 1.178 115 S HN 1.974 nan 8.310 nan 0.000 0.494 116 S N -0.294 115.486 115.700 0.133 0.000 2.474 116 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 116 S C 1.339 176.044 174.600 0.176 0.000 0.997 116 S CA 1.657 59.954 58.200 0.162 0.000 0.949 116 S CB -0.796 62.447 63.200 0.072 0.000 0.766 116 S HN 0.889 nan 8.310 nan 0.000 0.517 117 H N 0.216 119.309 119.070 0.038 0.000 2.562 117 H HA 0.481 5.036 4.556 -0.000 0.000 0.267 117 H C -0.425 174.862 175.328 -0.068 0.000 0.959 117 H CA 0.675 56.698 56.048 -0.041 0.000 1.204 117 H CB 0.575 30.315 29.762 -0.037 0.000 1.430 117 H HN 0.247 nan 8.280 nan 0.000 0.545 118 V N 3.728 123.648 119.914 0.009 0.000 2.559 118 V HA 0.283 4.403 4.120 -0.000 0.000 0.289 118 V C -0.906 175.239 176.094 0.085 0.000 1.036 118 V CA -0.640 61.632 62.300 -0.047 0.000 0.887 118 V CB 1.218 33.056 31.823 0.025 0.000 1.022 118 V HN 0.589 nan 8.190 nan 0.000 0.442 119 H N 1.626 120.719 119.070 0.039 0.000 2.933 119 H HA 0.598 5.154 4.556 -0.000 0.000 0.310 119 H C -0.438 175.013 175.328 0.203 0.000 1.351 119 H CA -0.274 55.834 56.048 0.100 0.000 1.137 119 H CB 1.752 31.568 29.762 0.090 0.000 1.853 119 H HN 0.506 nan 8.280 nan 0.000 0.539 120 T N -0.809 113.983 114.554 0.398 0.000 2.868 120 T HA 0.391 4.741 4.350 -0.000 0.000 0.292 120 T C 0.293 175.238 174.700 0.408 0.000 1.028 120 T CA -0.609 61.694 62.100 0.337 0.000 1.059 120 T CB 1.467 70.477 68.868 0.236 0.000 0.991 120 T HN 0.433 nan 8.240 nan 0.000 0.531 121 V N 1.400 121.412 119.914 0.162 0.000 2.716 121 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 121 V C 0.187 176.229 176.094 -0.087 0.000 1.053 121 V CA -0.510 61.644 62.300 -0.243 0.000 0.984 121 V CB 1.702 32.943 31.823 -0.969 0.000 1.021 121 V HN 1.193 nan 8.190 nan 0.000 0.467 122 T N 7.337 121.842 114.554 -0.083 0.000 2.817 122 T HA 0.465 4.815 4.350 -0.000 0.000 0.293 122 T C -0.116 174.595 174.700 0.018 0.000 0.964 122 T CA -0.162 61.956 62.100 0.030 0.000 1.085 122 T CB 0.643 69.564 68.868 0.088 0.000 0.921 122 T HN 0.509 nan 8.240 nan 0.000 0.502 123 L N 5.505 126.767 121.223 0.065 0.000 2.395 123 L HA 0.407 4.747 4.340 -0.000 0.000 0.269 123 L C -1.600 175.342 176.870 0.120 0.000 1.133 123 L CA -2.102 52.789 54.840 0.085 0.000 0.812 123 L CB 0.604 42.722 42.059 0.099 0.000 1.125 123 L HN 0.398 nan 8.230 nan 0.000 0.452 124 P HA 0.250 nan 4.420 nan 0.000 0.276 124 P C -2.693 174.670 177.300 0.105 0.000 1.244 124 P CA -1.560 61.640 63.100 0.167 0.000 0.801 124 P CB 0.301 32.197 31.700 0.327 0.000 1.006 125 P HA 0.084 nan 4.420 nan 0.000 0.274 125 P C 0.646 177.958 177.300 0.019 0.000 1.231 125 P CA -0.191 62.929 63.100 0.033 0.000 0.790 125 P CB 0.527 32.225 31.700 -0.003 0.000 0.951 126 A N 2.564 125.400 122.820 0.027 0.000 2.084 126 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 126 A C 2.035 179.606 177.584 -0.021 0.000 1.161 126 A CA 2.225 54.267 52.037 0.009 0.000 0.653 126 A CB -1.404 17.599 19.000 0.006 0.000 0.802 126 A HN 0.679 nan 8.150 nan 0.000 0.457 127 S N -1.033 114.643 115.700 -0.041 0.000 2.524 127 S HA 0.117 4.587 4.470 -0.000 0.000 0.216 127 S C 0.579 175.109 174.600 -0.118 0.000 0.987 127 S CA 0.269 58.431 58.200 -0.064 0.000 0.909 127 S CB -0.161 63.005 63.200 -0.058 0.000 0.781 127 S HN 0.439 nan 8.310 nan 0.000 0.521 128 E N 1.969 122.061 120.200 -0.179 0.000 2.465 128 E HA 0.158 4.508 4.350 -0.000 0.000 0.260 128 E C 0.887 177.230 176.600 -0.428 0.000 0.980 128 E CA 0.415 56.571 56.400 -0.408 0.000 0.927 128 E CB 0.843 30.167 29.700 -0.626 0.000 0.934 128 E HN 0.219 nan 8.360 nan 0.000 0.459 129 T N 3.436 117.737 114.554 -0.422 0.000 3.034 129 T HA 0.084 4.434 4.350 -0.000 0.000 0.248 129 T C -0.321 174.352 174.700 -0.045 0.000 1.040 129 T CA 0.211 62.205 62.100 -0.175 0.000 1.107 129 T CB -0.186 68.634 68.868 -0.080 0.000 0.932 129 T HN 0.529 nan 8.240 nan 0.000 0.474 130 F N 2.003 121.953 119.950 -0.000 0.000 2.685 130 F HA -0.091 4.435 4.527 -0.000 0.000 0.336 130 F C -2.211 173.582 175.800 -0.011 0.000 1.061 130 F CA -0.586 57.408 58.000 -0.009 0.000 1.118 130 F CB -1.949 37.043 39.000 -0.013 0.000 1.436 130 F HN 0.211 nan 8.300 nan 0.000 0.816 131 P HA 0.259 nan 4.420 nan 0.000 0.276 131 P C -2.458 174.876 177.300 0.057 0.000 1.252 131 P CA -1.444 61.695 63.100 0.064 0.000 0.802 131 P CB 0.649 32.366 31.700 0.028 0.000 1.035 132 P HA 0.098 nan 4.420 nan 0.000 0.265 132 P C 0.954 178.262 177.300 0.014 0.000 1.193 132 P CA 1.339 64.449 63.100 0.018 0.000 0.765 132 P CB -0.195 31.512 31.700 0.012 0.000 0.823 133 G N 1.219 110.021 108.800 0.003 0.000 2.179 133 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.220 133 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.220 133 G C 0.041 174.948 174.900 0.011 0.000 0.990 133 G CA -0.195 44.906 45.100 0.002 0.000 0.646 133 G HN 0.527 nan 8.290 nan 0.000 0.517 134 M N 1.978 121.593 119.600 0.025 0.000 2.211 134 M HA 0.590 5.070 4.480 -0.000 0.000 0.356 134 M C -2.284 174.036 176.300 0.034 0.000 1.216 134 M CA -2.324 53.005 55.300 0.048 0.000 1.134 134 M CB 0.687 33.352 32.600 0.108 0.000 1.564 134 M HN -0.075 nan 8.290 nan 0.000 0.463 135 P HA 0.205 nan 4.420 nan 0.000 0.273 135 P C -1.337 176.058 177.300 0.157 0.000 1.319 135 P CA -0.165 62.985 63.100 0.083 0.000 0.885 135 P CB 0.041 31.819 31.700 0.131 0.000 1.015 136 c N 3.578 122.207 118.600 0.048 0.000 2.634 136 c HA 0.636 5.206 4.570 -0.000 0.000 0.313 136 c C -0.734 173.345 174.090 -0.019 0.000 1.198 136 c CA -0.501 55.903 56.329 0.126 0.000 1.605 136 c CB 0.936 43.417 42.510 -0.048 0.000 2.196 136 c HN 0.542 nan 8.230 nan 0.000 0.486 137 W N 0.670 122.016 121.300 0.075 0.000 2.864 137 W HA 0.748 5.407 4.660 -0.000 0.000 0.343 137 W C -0.462 175.909 176.519 -0.248 0.000 1.109 137 W CA -0.698 56.597 57.345 -0.083 0.000 1.192 137 W CB 1.206 30.595 29.460 -0.118 0.000 1.426 137 W HN 0.468 nan 8.180 nan 0.000 0.529 138 V N 2.365 122.247 119.914 -0.054 0.000 2.823 138 V HA 0.863 4.983 4.120 -0.000 0.000 0.312 138 V C -0.635 175.312 176.094 -0.245 0.000 1.072 138 V CA -0.537 61.693 62.300 -0.117 0.000 0.937 138 V CB 1.992 33.826 31.823 0.018 0.000 1.013 138 V HN 0.628 nan 8.190 nan 0.000 0.430 139 T N 2.120 116.486 114.554 -0.314 0.000 2.896 139 T HA 0.997 5.347 4.350 -0.000 0.000 0.297 139 T C -0.211 174.287 174.700 -0.338 0.000 1.108 139 T CA -0.194 61.642 62.100 -0.439 0.000 1.004 139 T CB 1.760 70.156 68.868 -0.787 0.000 1.159 139 T HN 1.810 nan 8.240 nan 0.000 0.499 140 G N -0.466 108.061 108.800 -0.454 0.000 2.324 140 G HA2 0.367 4.327 3.960 -0.000 0.000 0.293 140 G HA3 0.367 4.327 3.960 -0.000 0.000 0.293 140 G C -1.604 173.015 174.900 -0.469 0.000 1.297 140 G CA -0.830 44.022 45.100 -0.414 0.000 0.853 140 G HN 0.694 nan 8.290 nan 0.000 0.535 141 W N 1.381 122.612 121.300 -0.114 0.000 2.570 141 W HA 0.458 5.118 4.660 -0.000 0.000 0.410 141 W C 0.859 177.320 176.519 -0.097 0.000 0.889 141 W CA -0.238 57.003 57.345 -0.173 0.000 2.386 141 W CB 0.967 30.157 29.460 -0.450 0.000 1.228 141 W HN 0.820 nan 8.180 nan 0.000 0.692 142 G N 0.684 109.572 108.800 0.147 0.000 2.563 142 G HA2 0.138 4.098 3.960 -0.000 0.000 0.283 142 G HA3 0.138 4.098 3.960 -0.000 0.000 0.283 142 G C -0.172 174.804 174.900 0.126 0.000 1.309 142 G CA -0.389 44.801 45.100 0.150 0.000 1.022 142 G HN -0.165 nan 8.290 nan 0.000 0.501 143 D N -0.507 119.964 120.400 0.117 0.000 2.449 143 D HA 0.076 4.716 4.640 -0.000 0.000 0.236 143 D C 1.631 177.977 176.300 0.078 0.000 1.149 143 D CA -0.047 54.015 54.000 0.103 0.000 0.878 143 D CB 1.596 42.450 40.800 0.091 0.000 1.198 143 D HN 0.195 nan 8.370 nan 0.000 0.446 144 V N -1.798 118.161 119.914 0.075 0.000 3.623 144 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 144 V C 0.494 176.614 176.094 0.042 0.000 1.248 144 V CA 0.444 62.778 62.300 0.055 0.000 1.156 144 V CB -0.242 31.616 31.823 0.057 0.000 0.870 144 V HN 0.431 nan 8.190 nan 0.000 0.453 145 D N -0.714 119.714 120.400 0.046 0.000 2.913 145 D HA 0.096 4.736 4.640 -0.000 0.000 0.293 145 D C -1.310 175.014 176.300 0.040 0.000 1.238 145 D CA -0.625 53.396 54.000 0.035 0.000 0.738 145 D CB 1.065 41.883 40.800 0.030 0.000 1.254 145 D HN 0.110 nan 8.370 nan 0.000 0.429 146 N N 2.073 120.792 118.700 0.032 0.000 2.414 146 N HA 0.138 4.878 4.740 -0.000 0.000 0.268 146 N C 0.228 175.761 175.510 0.038 0.000 1.286 146 N CA 1.076 54.146 53.050 0.034 0.000 0.896 146 N CB 0.251 38.753 38.487 0.024 0.000 1.093 146 N HN 0.595 nan 8.380 nan 0.000 0.480 150 R N 1.608 122.173 120.500 0.108 0.000 2.694 150 R HA 0.258 4.598 4.340 -0.000 0.000 0.268 150 R C 0.609 177.013 176.300 0.174 0.000 1.061 150 R CA -0.614 55.574 56.100 0.147 0.000 1.133 150 R CB -0.014 30.388 30.300 0.170 0.000 1.020 150 R HN 0.485 nan 8.270 nan 0.000 0.475 151 L N 3.404 124.760 121.223 0.221 0.000 2.440 151 L HA 0.108 4.448 4.340 -0.000 0.000 0.184 151 L C -0.940 176.137 176.870 0.344 0.000 1.111 151 L CA -0.275 54.721 54.840 0.259 0.000 0.910 151 L CB -0.616 41.633 42.059 0.317 0.000 1.455 151 L HN 0.572 nan 8.230 nan 0.000 0.523 152 P HA -0.220 nan 4.420 nan 0.000 0.286 152 P C -0.605 176.647 177.300 -0.081 0.000 1.402 152 P CA 0.399 63.253 63.100 -0.410 0.000 0.755 152 P CB -1.170 30.311 31.700 -0.365 0.000 1.377 153 F N -2.648 117.424 119.950 0.202 0.000 2.688 153 F HA -0.141 4.386 4.527 -0.000 0.000 0.276 153 F C -1.714 174.288 175.800 0.337 0.000 1.034 153 F CA -0.792 57.355 58.000 0.245 0.000 0.991 153 F CB -2.629 36.484 39.000 0.189 0.000 1.119 153 F HN 0.217 nan 8.300 nan 0.000 0.837 154 P HA 0.324 nan 4.420 nan 0.000 0.278 154 P C -0.135 177.213 177.300 0.081 0.000 1.238 154 P CA -0.553 62.632 63.100 0.141 0.000 0.794 154 P CB 1.874 33.624 31.700 0.083 0.000 0.955 155 L N 3.200 124.360 121.223 -0.104 0.000 2.462 155 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 155 L C 0.250 176.919 176.870 -0.335 0.000 1.166 155 L CA 0.767 55.262 54.840 -0.575 0.000 0.880 155 L CB -0.378 41.354 42.059 -0.544 0.000 1.142 155 L HN 0.283 nan 8.230 nan 0.000 0.473 156 K N 4.223 124.407 120.400 -0.360 0.000 2.185 156 K HA 0.556 4.876 4.320 -0.000 0.000 0.240 156 K C -1.098 175.386 176.600 -0.193 0.000 0.983 156 K CA -0.792 55.391 56.287 -0.173 0.000 0.873 156 K CB 1.709 34.153 32.500 -0.092 0.000 1.118 156 K HN 0.752 nan 8.250 nan 0.000 0.441 157 Q N -0.478 119.295 119.800 -0.046 0.000 2.379 157 Q HA 0.696 5.035 4.340 -0.000 0.000 0.278 157 Q C -1.635 174.473 176.000 0.180 0.000 1.068 157 Q CA -1.050 54.756 55.803 0.005 0.000 0.816 157 Q CB 2.350 31.192 28.738 0.174 0.000 1.387 157 Q HN 0.294 nan 8.270 nan 0.000 0.413 158 V N 1.177 121.198 119.914 0.179 0.000 2.851 158 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 158 V C -1.490 174.488 176.094 -0.194 0.000 1.129 158 V CA -0.706 61.626 62.300 0.054 0.000 0.932 158 V CB 2.239 34.049 31.823 -0.023 0.000 1.024 158 V HN 0.829 nan 8.190 nan 0.000 0.426 159 K N 4.794 124.784 120.400 -0.683 0.000 2.312 159 K HA 0.606 4.925 4.320 -0.000 0.000 0.287 159 K C -0.722 175.573 176.600 -0.508 0.000 1.062 159 K CA -0.319 55.298 56.287 -1.117 0.000 0.934 159 K CB 1.211 32.852 32.500 -1.432 0.000 1.027 159 K HN 0.725 nan 8.250 nan 0.000 0.478 160 V N 2.399 122.082 119.914 -0.385 0.000 2.628 160 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 160 V C -2.433 173.543 176.094 -0.197 0.000 1.045 160 V CA -2.485 59.678 62.300 -0.228 0.000 0.905 160 V CB 1.268 32.996 31.823 -0.159 0.000 0.997 160 V HN 0.723 nan 8.190 nan 0.000 0.436 161 P HA 0.437 nan 4.420 nan 0.000 0.282 161 P C -0.446 176.798 177.300 -0.093 0.000 1.274 161 P CA -0.113 62.923 63.100 -0.106 0.000 0.770 161 P CB 1.226 32.877 31.700 -0.083 0.000 0.867 162 I N 4.464 124.985 120.570 -0.083 0.000 2.428 162 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 162 I C 0.865 176.957 176.117 -0.041 0.000 1.019 162 I CA -0.318 60.940 61.300 -0.071 0.000 1.351 162 I CB 0.644 38.612 38.000 -0.053 0.000 1.412 162 I HN 0.218 nan 8.210 nan 0.000 0.513 163 M N 4.454 124.031 119.600 -0.038 0.000 2.690 163 M HA 0.392 4.872 4.480 -0.000 0.000 0.302 163 M C -0.509 175.773 176.300 -0.031 0.000 1.234 163 M CA -0.788 54.489 55.300 -0.037 0.000 0.853 163 M CB 2.116 34.685 32.600 -0.052 0.000 1.748 163 M HN 0.408 nan 8.290 nan 0.000 0.469 164 E N 0.888 121.061 120.200 -0.045 0.000 2.398 164 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 164 E C 0.207 176.775 176.600 -0.054 0.000 1.046 164 E CA 0.024 56.416 56.400 -0.014 0.000 0.908 164 E CB 0.704 30.429 29.700 0.042 0.000 0.963 164 E HN 0.635 nan 8.360 nan 0.000 0.431 165 N N 1.597 120.314 118.700 0.029 0.000 2.061 165 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 165 N C 1.868 177.387 175.510 0.015 0.000 1.030 165 N CA 1.212 54.279 53.050 0.028 0.000 0.856 165 N CB -0.237 38.291 38.487 0.068 0.000 1.023 165 N HN 0.598 nan 8.380 nan 0.000 0.424 166 H N 0.870 119.959 119.070 0.031 0.000 2.456 166 H HA -0.035 4.521 4.556 -0.000 0.000 0.296 166 H C 1.864 177.214 175.328 0.038 0.000 1.079 166 H CA 0.744 56.812 56.048 0.033 0.000 1.322 166 H CB -0.148 29.631 29.762 0.028 0.000 1.388 166 H HN 0.196 nan 8.280 nan 0.000 0.538 167 I N 1.130 121.291 120.570 -0.681 0.000 2.233 167 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 167 I C 2.864 178.900 176.117 -0.135 0.000 1.093 167 I CA 0.502 61.545 61.300 -0.429 0.000 1.380 167 I CB -1.211 36.560 38.000 -0.382 0.000 1.067 167 I HN 0.333 nan 8.210 nan 0.000 0.413 168 c N 0.668 119.221 118.600 -0.079 0.000 2.446 168 c HA -0.170 4.400 4.570 -0.000 0.000 0.277 168 c C 2.614 176.780 174.090 0.126 0.000 1.275 168 c CA 0.936 57.290 56.329 0.042 0.000 1.727 168 c CB -0.912 41.616 42.510 0.030 0.000 2.010 168 c HN 0.521 nan 8.230 nan 0.000 0.486 169 D N 0.836 121.276 120.400 0.066 0.000 2.149 169 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 169 D C 2.130 178.507 176.300 0.128 0.000 0.990 169 D CA 1.660 55.721 54.000 0.101 0.000 0.839 169 D CB -0.108 40.740 40.800 0.079 0.000 0.948 169 D HN 0.419 nan 8.370 nan 0.000 0.460 170 A N 0.262 123.132 122.820 0.082 0.000 1.898 170 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 170 A C 2.127 179.749 177.584 0.063 0.000 1.181 170 A CA 1.393 53.472 52.037 0.070 0.000 0.620 170 A CB -0.403 18.626 19.000 0.048 0.000 0.819 170 A HN 0.181 nan 8.150 nan 0.000 0.442 171 K N -1.617 118.816 120.400 0.055 0.000 2.057 171 K HA -0.136 4.183 4.320 -0.000 0.000 0.207 171 K C 1.776 178.364 176.600 -0.021 0.000 1.049 171 K CA 1.610 57.899 56.287 0.003 0.000 0.931 171 K CB -0.352 32.133 32.500 -0.025 0.000 0.714 171 K HN 0.569 nan 8.250 nan 0.000 0.440 172 Y N 1.303 121.602 120.300 -0.001 0.000 2.181 172 Y HA -0.173 4.377 4.550 -0.000 0.000 0.253 172 Y C 0.856 176.776 175.900 0.033 0.000 1.066 172 Y CA 0.847 58.960 58.100 0.022 0.000 1.060 172 Y CB -0.435 38.054 38.460 0.048 0.000 1.002 172 Y HN -0.306 nan 8.280 nan 0.000 0.475 173 V N 2.261 122.195 119.914 0.034 0.000 3.910 173 V HA -0.288 3.832 4.120 -0.000 0.000 0.510 173 V C 0.016 176.134 176.094 0.040 0.000 0.682 173 V CA -0.236 62.082 62.300 0.030 0.000 2.016 173 V CB -0.741 31.098 31.823 0.026 0.000 2.410 173 V HN 0.321 nan 8.190 nan 0.000 0.511 174 R N 4.484 125.006 120.500 0.036 0.000 2.502 174 R HA 0.231 4.571 4.340 -0.000 0.000 0.292 174 R C 1.015 177.342 176.300 0.044 0.000 0.998 174 R CA 0.322 56.447 56.100 0.043 0.000 1.056 174 R CB 0.332 30.653 30.300 0.035 0.000 0.939 174 R HN 0.751 nan 8.270 nan 0.000 0.411 175 I N 1.933 122.540 120.570 0.062 0.000 2.900 175 I HA -0.028 4.142 4.170 -0.000 0.000 0.251 175 I C 0.417 176.582 176.117 0.079 0.000 1.102 175 I CA 0.386 61.731 61.300 0.077 0.000 1.457 175 I CB 0.213 38.285 38.000 0.120 0.000 1.285 175 I HN 0.144 nan 8.210 nan 0.000 0.459 176 V N 4.498 124.425 119.914 0.021 0.000 2.387 176 V HA 0.156 4.276 4.120 -0.000 0.000 0.260 176 V C 0.417 176.531 176.094 0.034 0.000 1.054 176 V CA -0.142 62.154 62.300 -0.007 0.000 0.967 176 V CB -0.192 31.587 31.823 -0.072 0.000 1.036 176 V HN 0.244 nan 8.190 nan 0.000 0.481 177 R N 2.857 123.388 120.500 0.051 0.000 2.541 177 R HA 0.291 4.631 4.340 -0.000 0.000 0.263 177 R C 0.480 176.782 176.300 0.003 0.000 1.112 177 R CA -0.875 55.238 56.100 0.022 0.000 1.170 177 R CB 0.662 30.962 30.300 0.001 0.000 1.167 177 R HN 0.538 nan 8.270 nan 0.000 0.582 178 D N 1.017 121.412 120.400 -0.009 0.000 2.219 178 D HA -0.142 4.497 4.640 -0.000 0.000 0.205 178 D C 0.955 177.212 176.300 -0.072 0.000 0.970 178 D CA 1.315 55.322 54.000 0.012 0.000 0.851 178 D CB -0.163 40.686 40.800 0.083 0.000 0.943 178 D HN 0.573 nan 8.370 nan 0.000 0.488 179 D N -0.437 119.763 120.400 -0.334 0.000 2.319 179 D HA -0.036 4.604 4.640 -0.000 0.000 0.230 179 D C 0.569 176.794 176.300 -0.124 0.000 1.094 179 D CA 0.005 53.639 54.000 -0.610 0.000 0.856 179 D CB 0.044 40.158 40.800 -1.143 0.000 0.915 179 D HN 0.176 nan 8.370 nan 0.000 0.517 180 M N 0.331 119.915 119.600 -0.027 0.000 2.777 180 M HA 0.544 5.024 4.480 -0.000 0.000 0.307 180 M C -0.840 175.492 176.300 0.054 0.000 1.228 180 M CA -1.063 54.266 55.300 0.048 0.000 0.871 180 M CB 3.158 35.797 32.600 0.064 0.000 1.721 180 M HN -0.070 nan 8.290 nan 0.000 0.487 181 L N 0.976 122.236 121.223 0.062 0.000 2.472 181 L HA 0.801 5.140 4.340 -0.000 0.000 0.260 181 L C -1.704 175.195 176.870 0.048 0.000 0.963 181 L CA -0.561 54.305 54.840 0.043 0.000 0.829 181 L CB 1.805 43.879 42.059 0.024 0.000 1.348 181 L HN 1.049 nan 8.230 nan 0.000 0.408 182 c N 2.847 121.451 118.600 0.006 0.000 2.634 182 c HA 1.062 5.631 4.570 -0.000 0.000 0.313 182 c C -0.106 173.972 174.090 -0.020 0.000 1.198 182 c CA 0.119 56.461 56.329 0.023 0.000 1.605 182 c CB 0.523 43.018 42.510 -0.025 0.000 2.196 182 c HN 1.221 nan 8.230 nan 0.000 0.486 183 A N 1.804 124.641 122.820 0.029 0.000 2.599 183 A HA 1.054 5.374 4.320 -0.000 0.000 0.290 183 A C -0.014 177.586 177.584 0.027 0.000 1.101 183 A CA 0.369 52.382 52.037 -0.040 0.000 0.674 183 A CB 0.718 19.591 19.000 -0.210 0.000 1.277 183 A HN 3.218 nan 8.150 nan 0.000 0.419 184 G N 0.001 108.784 108.800 -0.027 0.000 2.712 184 G HA2 0.408 4.368 3.960 -0.000 0.000 0.683 184 G HA3 0.408 4.368 3.960 -0.000 0.000 0.683 184 G C -0.775 174.109 174.900 -0.028 0.000 1.320 184 G CA 0.498 45.586 45.100 -0.020 0.000 0.847 184 G HN 2.570 nan 8.290 nan 0.000 0.553 185 N N -3.481 115.199 118.700 -0.033 0.000 3.574 185 N HA 0.635 5.375 4.740 -0.000 0.000 0.340 185 N C 1.137 176.627 175.510 -0.034 0.000 1.650 185 N CA 0.687 53.715 53.050 -0.036 0.000 0.762 185 N CB -0.094 38.368 38.487 -0.041 0.000 2.206 185 N HN 1.168 nan 8.380 nan 0.000 0.621 186 T N -2.875 111.658 114.554 -0.035 0.000 3.160 186 T HA 0.208 4.558 4.350 -0.000 0.000 0.257 186 T C 0.843 175.529 174.700 -0.024 0.000 1.147 186 T CA 0.677 62.758 62.100 -0.030 0.000 1.064 186 T CB -0.265 68.585 68.868 -0.030 0.000 0.949 186 T HN 0.489 nan 8.240 nan 0.000 0.526 187 R N -0.101 120.384 120.500 -0.026 0.000 2.435 187 R HA 0.326 4.666 4.340 -0.000 0.000 0.221 187 R C 0.161 176.446 176.300 -0.025 0.000 0.885 187 R CA -0.185 55.902 56.100 -0.022 0.000 1.018 187 R CB 0.829 31.115 30.300 -0.024 0.000 1.259 187 R HN 0.226 nan 8.270 nan 0.000 0.597 188 R N 0.967 121.446 120.500 -0.034 0.000 2.513 188 R HA 0.391 4.731 4.340 -0.000 0.000 0.301 188 R C -1.512 174.772 176.300 -0.026 0.000 0.968 188 R CA -0.648 55.427 56.100 -0.041 0.000 0.872 188 R CB 1.830 32.084 30.300 -0.075 0.000 1.177 188 R HN -0.141 nan 8.270 nan 0.000 0.444 189 D N 0.449 120.843 120.400 -0.011 0.000 2.755 189 D HA 0.134 4.774 4.640 -0.000 0.000 0.277 189 D C -1.135 175.176 176.300 0.018 0.000 1.261 189 D CA -0.301 53.707 54.000 0.013 0.000 0.759 189 D CB 1.695 42.497 40.800 0.002 0.000 1.279 189 D HN 0.411 nan 8.370 nan 0.000 0.420 190 S N -0.389 115.327 115.700 0.027 0.000 2.687 190 S HA 0.830 5.300 4.470 -0.000 0.000 0.283 190 S C -0.141 174.453 174.600 -0.010 0.000 1.170 190 S CA -0.554 57.651 58.200 0.008 0.000 1.008 190 S CB 1.682 64.881 63.200 -0.001 0.000 1.026 190 S HN 0.678 nan 8.310 nan 0.000 0.541 191 c N 0.046 118.653 118.600 0.011 0.000 3.335 191 c HA 0.562 5.132 4.570 -0.000 0.000 0.356 191 c C -1.176 172.950 174.090 0.061 0.000 1.570 191 c CA -0.525 55.822 56.329 0.029 0.000 1.271 191 c CB 1.229 43.763 42.510 0.040 0.000 1.873 191 c HN 1.007 nan 8.230 nan 0.000 0.439 192 Q N 0.838 120.684 119.800 0.077 0.000 2.320 192 Q HA 0.394 4.734 4.340 -0.000 0.000 0.311 192 Q C 0.941 177.025 176.000 0.141 0.000 1.083 192 Q CA 2.058 57.927 55.803 0.109 0.000 1.001 192 Q CB -0.053 28.747 28.738 0.103 0.000 1.074 192 Q HN 1.411 nan 8.270 nan 0.000 0.379 193 G N 2.595 111.499 108.800 0.173 0.000 2.253 193 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.209 193 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.209 193 G C 0.478 175.541 174.900 0.273 0.000 0.997 193 G CA 0.063 45.312 45.100 0.249 0.000 0.640 193 G HN 0.603 nan 8.290 nan 0.000 0.496 194 D N 1.138 121.637 120.400 0.164 0.000 2.354 194 D HA 0.209 4.849 4.640 -0.000 0.000 0.209 194 D C 1.235 177.581 176.300 0.078 0.000 1.015 194 D CA 0.604 54.675 54.000 0.118 0.000 0.867 194 D CB 0.223 41.053 40.800 0.051 0.000 0.933 194 D HN 0.337 nan 8.370 nan 0.000 0.520 195 S N -0.298 115.453 115.700 0.084 0.000 2.573 195 S HA 0.264 4.734 4.470 -0.000 0.000 0.297 195 S C 1.582 176.159 174.600 -0.037 0.000 1.280 195 S CA 0.853 59.089 58.200 0.060 0.000 1.061 195 S CB 0.877 64.177 63.200 0.166 0.000 0.812 195 S HN 0.486 nan 8.310 nan 0.000 0.500 196 G N 2.365 111.134 108.800 -0.052 0.000 2.268 196 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.240 196 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.240 196 G C 0.489 175.387 174.900 -0.003 0.000 1.010 196 G CA 0.003 45.059 45.100 -0.072 0.000 0.618 196 G HN 1.151 nan 8.290 nan 0.000 0.516 197 G N 1.175 109.991 108.800 0.027 0.000 2.684 197 G HA2 0.521 4.481 3.960 -0.000 0.000 0.255 197 G HA3 0.521 4.481 3.960 -0.000 0.000 0.255 197 G C -1.843 173.095 174.900 0.063 0.000 1.219 197 G CA 0.084 45.216 45.100 0.053 0.000 0.901 197 G HN 0.458 nan 8.290 nan 0.000 0.548 198 P HA 0.341 nan 4.420 nan 0.000 0.287 198 P C -0.968 176.339 177.300 0.012 0.000 1.270 198 P CA -0.558 62.562 63.100 0.034 0.000 0.844 198 P CB 2.103 33.816 31.700 0.021 0.000 1.068 199 L N 3.548 124.751 121.223 -0.033 0.000 2.343 199 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 199 L C -0.620 176.167 176.870 -0.139 0.000 0.996 199 L CA -0.930 53.825 54.840 -0.141 0.000 0.831 199 L CB 1.484 43.306 42.059 -0.395 0.000 1.232 199 L HN 0.205 nan 8.230 nan 0.000 0.413 200 V N 1.472 121.384 119.914 -0.004 0.000 2.769 200 V HA 0.738 4.857 4.120 -0.000 0.000 0.312 200 V C -0.526 175.807 176.094 0.399 0.000 1.061 200 V CA -0.692 61.703 62.300 0.158 0.000 0.931 200 V CB 1.571 33.575 31.823 0.302 0.000 1.010 200 V HN 0.830 nan 8.190 nan 0.000 0.433 201 c N 3.012 121.822 118.600 0.351 0.000 2.626 201 c HA 0.678 5.248 4.570 -0.000 0.000 0.310 201 c C -0.175 173.961 174.090 0.077 0.000 1.191 201 c CA -0.883 55.622 56.329 0.293 0.000 1.517 201 c CB 1.381 43.992 42.510 0.167 0.000 2.102 201 c HN 1.093 nan 8.230 nan 0.000 0.479 202 K N 1.607 121.754 120.400 -0.422 0.000 2.285 202 K HA 0.583 4.903 4.320 -0.000 0.000 0.286 202 K C -1.208 175.223 176.600 -0.283 0.000 1.072 202 K CA -0.077 55.741 56.287 -0.780 0.000 0.913 202 K CB 0.490 32.171 32.500 -1.365 0.000 1.067 202 K HN 0.584 nan 8.250 nan 0.000 0.479 203 V N 6.279 126.099 119.914 -0.157 0.000 2.349 203 V HA 0.193 4.313 4.120 -0.000 0.000 0.284 203 V C -0.403 175.646 176.094 -0.076 0.000 1.014 203 V CA -0.861 61.399 62.300 -0.068 0.000 0.826 203 V CB 0.984 32.807 31.823 -0.001 0.000 1.009 203 V HN 1.038 nan 8.190 nan 0.000 0.431 204 N N 4.339 122.992 118.700 -0.079 0.000 2.746 204 N HA -0.189 4.550 4.740 -0.000 0.000 0.250 204 N C 1.169 176.643 175.510 -0.061 0.000 1.055 204 N CA 1.256 54.272 53.050 -0.058 0.000 0.699 204 N CB -0.805 37.659 38.487 -0.039 0.000 0.919 204 N HN 1.433 nan 8.380 nan 0.000 0.548 205 G N -1.683 107.057 108.800 -0.101 0.000 2.189 205 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 205 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 205 G C 0.161 175.015 174.900 -0.077 0.000 0.975 205 G CA 1.056 46.104 45.100 -0.088 0.000 0.644 205 G HN 0.552 nan 8.290 nan 0.000 0.537 206 T N -0.122 114.376 114.554 -0.095 0.000 2.824 206 T HA 0.496 4.846 4.350 -0.000 0.000 0.282 206 T C -0.538 174.147 174.700 -0.025 0.000 0.993 206 T CA -0.435 61.667 62.100 0.004 0.000 0.967 206 T CB 1.168 70.066 68.868 0.050 0.000 0.960 206 T HN 0.300 nan 8.240 nan 0.000 0.441 207 W N 3.443 124.832 121.300 0.149 0.000 2.322 207 W HA 0.583 5.243 4.660 -0.000 0.000 0.307 207 W C -0.400 176.137 176.519 0.031 0.000 1.220 207 W CA -0.688 56.747 57.345 0.150 0.000 1.210 207 W CB 0.457 30.090 29.460 0.288 0.000 1.223 207 W HN 0.303 nan 8.180 nan 0.000 0.511 208 L N 2.942 124.326 121.223 0.268 0.000 2.365 208 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 208 L C 0.089 177.000 176.870 0.068 0.000 1.000 208 L CA -1.210 53.732 54.840 0.171 0.000 0.819 208 L CB 1.800 44.039 42.059 0.299 0.000 1.284 208 L HN 0.327 nan 8.230 nan 0.000 0.418 209 Q N 1.581 121.350 119.800 -0.051 0.000 2.324 209 Q HA 0.247 4.587 4.340 -0.000 0.000 0.257 209 Q C 0.597 176.514 176.000 -0.139 0.000 1.080 209 Q CA -0.030 55.694 55.803 -0.131 0.000 0.907 209 Q CB 1.467 30.108 28.738 -0.162 0.000 1.274 209 Q HN 0.862 nan 8.270 nan 0.000 0.434 210 A N 3.465 126.044 122.820 -0.401 0.000 1.930 210 A HA 0.266 4.585 4.320 -0.000 0.000 0.215 210 A C 0.803 178.194 177.584 -0.320 0.000 1.176 210 A CA 1.165 52.735 52.037 -0.777 0.000 0.632 210 A CB 0.204 18.224 19.000 -1.634 0.000 0.819 210 A HN 0.745 nan 8.150 nan 0.000 0.445 211 G N -2.475 106.196 108.800 -0.216 0.000 2.687 211 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 211 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 211 G C -1.727 173.219 174.900 0.077 0.000 1.420 211 G CA -0.207 44.873 45.100 -0.033 0.000 0.796 211 G HN 0.354 nan 8.290 nan 0.000 0.485 212 V N 0.481 120.499 119.914 0.174 0.000 2.487 212 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 212 V C 0.325 176.525 176.094 0.177 0.000 1.028 212 V CA -0.756 61.632 62.300 0.148 0.000 0.860 212 V CB 1.570 33.434 31.823 0.068 0.000 0.991 212 V HN 0.637 nan 8.190 nan 0.000 0.427 213 V N 4.048 124.034 119.914 0.119 0.000 2.539 213 V HA 0.018 4.137 4.120 -0.000 0.000 0.300 213 V C 1.161 177.203 176.094 -0.086 0.000 1.019 213 V CA 1.434 63.620 62.300 -0.189 0.000 1.160 213 V CB 0.703 32.463 31.823 -0.106 0.000 0.901 213 V HN 1.101 nan 8.190 nan 0.000 0.481 214 S N 5.152 120.752 115.700 -0.167 0.000 3.142 214 S HA 0.363 4.832 4.470 -0.000 0.000 0.223 214 S C 0.036 174.760 174.600 0.205 0.000 0.939 214 S CA 0.184 58.469 58.200 0.142 0.000 0.826 214 S CB 0.490 63.829 63.200 0.231 0.000 0.823 214 S HN 0.889 nan 8.310 nan 0.000 0.612 215 W N -0.161 121.032 121.300 -0.180 0.000 2.871 215 W HA 0.635 5.295 4.660 -0.000 0.000 0.416 215 W C -0.508 175.937 176.519 -0.123 0.000 1.108 215 W CA -0.396 56.852 57.345 -0.161 0.000 1.179 215 W CB 0.271 29.630 29.460 -0.169 0.000 1.479 215 W HN 0.688 nan 8.180 nan 0.000 0.598 216 G N 0.176 109.022 108.800 0.077 0.000 2.340 216 G HA2 0.302 4.262 3.960 -0.000 0.000 0.298 216 G HA3 0.302 4.262 3.960 -0.000 0.000 0.298 216 G C -2.019 173.026 174.900 0.242 0.000 1.498 216 G CA -0.808 44.249 45.100 -0.070 0.000 0.847 216 G HN 0.781 nan 8.290 nan 0.000 0.594 220 c N 0.942 119.548 118.600 0.011 0.000 3.206 220 c HA 0.802 5.372 4.570 -0.000 0.000 0.206 220 c C -0.439 173.646 174.090 -0.007 0.000 1.836 220 c CA -0.633 55.697 56.329 0.002 0.000 1.382 220 c CB -0.909 41.608 42.510 0.012 0.000 2.405 220 c HN 0.600 nan 8.230 nan 0.000 0.516 221 Q N -0.047 119.728 119.800 -0.042 0.000 2.938 221 Q HA 0.132 4.471 4.340 -0.000 0.000 0.230 221 Q C -3.144 172.808 176.000 -0.081 0.000 1.008 221 Q CA -0.720 55.051 55.803 -0.055 0.000 0.925 221 Q CB 0.551 29.256 28.738 -0.056 0.000 2.116 221 Q HN 0.029 nan 8.270 nan 0.000 0.515 222 P HA 0.020 nan 4.420 nan 0.000 0.260 222 P C -0.250 176.974 177.300 -0.126 0.000 1.172 222 P CA 0.935 63.986 63.100 -0.082 0.000 0.760 222 P CB 0.086 31.749 31.700 -0.062 0.000 0.773 223 N N 1.321 119.943 118.700 -0.130 0.000 2.714 223 N HA -0.207 4.532 4.740 -0.000 0.000 0.250 223 N C -0.448 174.849 175.510 -0.355 0.000 1.117 223 N CA 0.197 53.141 53.050 -0.178 0.000 0.719 223 N CB -0.507 37.891 38.487 -0.148 0.000 1.081 223 N HN 0.389 nan 8.380 nan 0.000 0.557 224 R N -0.406 119.893 120.500 -0.336 0.000 2.653 224 R HA 0.242 4.581 4.340 -0.000 0.000 0.269 224 R C -2.635 173.574 176.300 -0.151 0.000 1.603 224 R CA -1.106 54.667 56.100 -0.544 0.000 1.671 224 R CB 0.705 30.743 30.300 -0.435 0.000 1.300 224 R HN 0.186 nan 8.270 nan 0.000 0.668 225 P HA 0.035 nan 4.420 nan 0.000 0.270 225 P C 0.505 177.835 177.300 0.050 0.000 1.223 225 P CA 0.018 63.143 63.100 0.043 0.000 0.785 225 P CB 0.886 32.614 31.700 0.047 0.000 0.923 226 G N 1.989 110.791 108.800 0.003 0.000 2.491 226 G HA2 0.357 4.317 3.960 -0.000 0.000 0.242 226 G HA3 0.357 4.317 3.960 -0.000 0.000 0.242 226 G C -0.243 174.552 174.900 -0.175 0.000 1.266 226 G CA -0.350 44.684 45.100 -0.109 0.000 0.844 226 G HN 0.375 nan 8.290 nan 0.000 0.571 227 I N 1.162 121.405 120.570 -0.547 0.000 2.441 227 I HA 0.416 4.586 4.170 -0.000 0.000 0.295 227 I C -0.877 174.960 176.117 -0.466 0.000 0.994 227 I CA -1.250 59.715 61.300 -0.560 0.000 1.144 227 I CB 1.315 38.539 38.000 -1.292 0.000 1.314 227 I HN 0.348 nan 8.210 nan 0.000 0.445 228 Y N 2.183 122.375 120.300 -0.180 0.000 2.536 228 Y HA 0.417 4.967 4.550 -0.000 0.000 0.347 228 Y C 0.696 176.593 175.900 -0.006 0.000 1.000 228 Y CA -1.013 57.046 58.100 -0.068 0.000 1.051 228 Y CB 1.534 39.949 38.460 -0.075 0.000 1.259 228 Y HN 0.403 nan 8.280 nan 0.000 0.468 229 T N 2.735 117.397 114.554 0.181 0.000 2.870 229 T HA 0.162 4.511 4.350 -0.000 0.000 0.300 229 T C 0.176 174.978 174.700 0.170 0.000 0.989 229 T CA -0.495 61.697 62.100 0.153 0.000 1.139 229 T CB 0.100 69.022 68.868 0.089 0.000 0.920 229 T HN 0.411 nan 8.240 nan 0.000 0.537 230 R N 3.708 124.315 120.500 0.179 0.000 2.248 230 R HA 0.205 4.545 4.340 -0.000 0.000 0.337 230 R C 1.019 177.474 176.300 0.258 0.000 1.085 230 R CA -0.289 55.919 56.100 0.179 0.000 0.934 230 R CB -0.058 30.337 30.300 0.159 0.000 1.034 230 R HN 0.525 nan 8.270 nan 0.000 0.465 231 V N 3.254 123.294 119.914 0.211 0.000 2.332 231 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 231 V C 2.388 178.623 176.094 0.234 0.000 1.055 231 V CA 2.459 64.899 62.300 0.232 0.000 1.038 231 V CB -0.807 31.103 31.823 0.147 0.000 0.651 231 V HN 0.954 nan 8.190 nan 0.000 0.450 232 T N -2.038 112.648 114.554 0.220 0.000 2.778 232 T HA -0.336 4.014 4.350 -0.000 0.000 0.269 232 T C 1.813 176.568 174.700 0.092 0.000 1.050 232 T CA 2.022 64.215 62.100 0.155 0.000 1.137 232 T CB -0.688 68.270 68.868 0.151 0.000 0.860 232 T HN 0.497 nan 8.240 nan 0.000 0.468 233 Y N 1.144 121.413 120.300 -0.053 0.000 2.421 233 Y HA 0.059 4.609 4.550 -0.000 0.000 0.292 233 Y C 0.934 176.523 175.900 -0.518 0.000 1.136 233 Y CA 0.306 58.221 58.100 -0.308 0.000 1.255 233 Y CB -0.069 38.119 38.460 -0.453 0.000 0.991 233 Y HN 0.314 nan 8.280 nan 0.000 0.552 234 Y N -1.675 118.780 120.300 0.258 0.000 2.612 234 Y HA 0.179 4.729 4.550 -0.000 0.000 0.250 234 Y C 1.489 177.489 175.900 0.165 0.000 1.175 234 Y CA -0.508 57.747 58.100 0.258 0.000 1.205 234 Y CB -0.217 38.414 38.460 0.285 0.000 1.201 234 Y HN -0.041 nan 8.280 nan 0.000 0.532 235 L N -0.215 121.075 121.223 0.112 0.000 1.997 235 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 235 L C 1.754 178.511 176.870 -0.188 0.000 1.074 235 L CA 1.690 56.470 54.840 -0.100 0.000 0.763 235 L CB -0.274 41.750 42.059 -0.058 0.000 0.890 235 L HN 0.210 nan 8.230 nan 0.000 0.434 236 D N -0.998 119.379 120.400 -0.039 0.000 2.116 236 D HA -0.258 4.382 4.640 -0.000 0.000 0.193 236 D C 1.621 177.697 176.300 -0.373 0.000 0.998 236 D CA 1.296 55.252 54.000 -0.074 0.000 0.836 236 D CB -0.386 40.402 40.800 -0.020 0.000 0.951 236 D HN 0.435 nan 8.370 nan 0.000 0.449 237 W N 1.517 122.599 121.300 -0.362 0.000 2.335 237 W HA -0.143 4.516 4.660 -0.000 0.000 0.311 237 W C 2.115 178.517 176.519 -0.196 0.000 1.213 237 W CA 1.303 58.423 57.345 -0.375 0.000 1.274 237 W CB -0.495 28.991 29.460 0.044 0.000 1.148 237 W HN -0.086 nan 8.180 nan 0.000 0.498 238 I N -0.513 119.956 120.570 -0.169 0.000 2.163 238 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 238 I C 2.103 177.999 176.117 -0.367 0.000 1.085 238 I CA 1.991 63.069 61.300 -0.370 0.000 1.347 238 I CB -0.986 36.885 38.000 -0.215 0.000 1.044 238 I HN 0.038 nan 8.210 nan 0.000 0.408 239 H N -0.962 117.983 119.070 -0.207 0.000 2.561 239 H HA -0.116 4.440 4.556 -0.000 0.000 0.278 239 H C 1.610 176.853 175.328 -0.142 0.000 1.014 239 H CA 0.221 56.173 56.048 -0.161 0.000 1.211 239 H CB 0.027 29.754 29.762 -0.058 0.000 1.365 239 H HN 0.370 nan 8.280 nan 0.000 0.594 240 H N -1.367 117.494 119.070 -0.348 0.000 2.547 240 H HA -0.028 4.528 4.556 -0.000 0.000 0.272 240 H C 0.656 175.445 175.328 -0.898 0.000 0.989 240 H CA 0.784 56.473 56.048 -0.598 0.000 1.214 240 H CB 0.264 29.568 29.762 -0.763 0.000 1.389 240 H HN 0.518 nan 8.280 nan 0.000 0.577 241 Y N -1.766 118.290 120.300 -0.407 0.000 2.723 241 Y HA 0.216 4.766 4.550 -0.000 0.000 0.272 241 Y C 0.646 176.009 175.900 -0.895 0.000 1.142 241 Y CA -0.166 57.557 58.100 -0.629 0.000 1.217 241 Y CB 0.852 38.780 38.460 -0.888 0.000 1.391 241 Y HN -0.250 nan 8.280 nan 0.000 0.479 242 V N 5.105 124.584 119.914 -0.725 0.000 2.348 242 V HA 0.268 4.388 4.120 -0.000 0.000 0.270 242 V C -2.105 173.785 176.094 -0.339 0.000 1.037 242 V CA -2.182 59.635 62.300 -0.805 0.000 0.872 242 V CB 0.558 31.985 31.823 -0.661 0.000 1.002 242 V HN -0.014 nan 8.190 nan 0.000 0.464 243 P HA 0.119 nan 4.420 nan 0.000 0.269 243 P C -0.215 177.055 177.300 -0.050 0.000 1.217 243 P CA -0.306 62.718 63.100 -0.127 0.000 0.783 243 P CB 0.854 32.526 31.700 -0.048 0.000 0.898 244 K N 0.000 120.350 120.400 -0.084 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.231 56.287 -0.094 0.000 0.838 244 K CB 0.000 32.405 32.500 -0.158 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543