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 2fww_1_C 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 0.000 176.126 176.117 0.014 0.000 1.063 16 I CA 0.000 61.301 61.300 0.001 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 17 V N 4.389 124.309 119.914 0.009 0.000 2.394 17 V HA 0.693 4.813 4.120 0.000 0.000 0.282 17 V C 1.127 177.222 176.094 0.001 0.000 1.031 17 V CA 0.598 62.904 62.300 0.010 0.000 0.881 17 V CB 1.247 33.075 31.823 0.007 0.000 0.982 17 V HN 1.150 nan 8.190 nan 0.000 0.451 18 G N 3.653 112.458 108.800 0.007 0.000 2.148 18 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 18 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 18 G C 0.522 175.427 174.900 0.008 0.000 0.981 18 G CA 0.357 45.459 45.100 0.003 0.000 0.670 18 G HN 1.258 nan 8.290 nan 0.000 0.528 19 G N -0.868 107.944 108.800 0.020 0.000 2.882 19 G HA2 0.793 4.753 3.960 0.000 0.000 0.164 19 G HA3 0.793 4.753 3.960 0.000 0.000 0.164 19 G C -0.023 174.915 174.900 0.063 0.000 1.429 19 G CA 0.576 45.705 45.100 0.047 0.000 1.059 19 G HN 1.390 nan 8.290 nan 0.000 0.581 20 Q N -1.386 118.464 119.800 0.083 0.000 2.633 20 Q HA 0.332 4.672 4.340 0.000 0.000 0.289 20 Q C -1.364 174.672 176.000 0.060 0.000 0.940 20 Q CA -0.784 55.062 55.803 0.071 0.000 0.785 20 Q CB 1.347 30.138 28.738 0.088 0.000 1.467 20 Q HN 0.511 nan 8.270 nan 0.000 0.401 21 E N 0.475 120.696 120.200 0.036 0.000 2.414 21 E HA 0.341 4.691 4.350 0.000 0.000 0.263 21 E C -0.848 175.758 176.600 0.011 0.000 1.000 21 E CA 0.244 56.648 56.400 0.006 0.000 0.914 21 E CB 0.756 30.457 29.700 0.003 0.000 0.948 21 E HN 0.561 nan 8.360 nan 0.000 0.444 22 A N 6.159 128.974 122.820 -0.008 0.000 2.331 22 A HA 0.391 4.711 4.320 0.000 0.000 0.283 22 A C -2.193 175.334 177.584 -0.095 0.000 1.142 22 A CA -1.475 50.563 52.037 0.002 0.000 0.812 22 A CB 0.377 19.462 19.000 0.141 0.000 1.074 22 A HN 0.556 nan 8.150 nan 0.000 0.497 23 P HA 0.066 nan 4.420 nan 0.000 0.269 23 P C 0.301 177.492 177.300 -0.183 0.000 1.215 23 P CA -0.115 62.891 63.100 -0.156 0.000 0.780 23 P CB 0.610 32.197 31.700 -0.188 0.000 0.898 24 R N 1.050 121.491 120.500 -0.099 0.000 2.193 24 R HA -0.075 4.265 4.340 0.000 0.000 0.229 24 R C 1.953 178.237 176.300 -0.027 0.000 1.110 24 R CA 1.811 57.904 56.100 -0.012 0.000 0.988 24 R CB -0.484 29.844 30.300 0.046 0.000 0.871 24 R HN 0.614 nan 8.270 nan 0.000 0.458 25 S N -0.147 115.466 115.700 -0.145 0.000 2.593 25 S HA 0.104 4.574 4.470 0.000 0.000 0.217 25 S C 0.431 174.777 174.600 -0.422 0.000 0.966 25 S CA -0.033 58.054 58.200 -0.188 0.000 0.914 25 S CB 0.240 63.355 63.200 -0.142 0.000 0.776 25 S HN 0.080 nan 8.310 nan 0.000 0.523 26 K N 0.389 120.389 120.400 -0.666 0.000 2.208 26 K HA 0.378 4.698 4.320 0.000 0.000 0.247 26 K C -1.069 174.776 176.600 -1.257 0.000 0.953 26 K CA -0.896 54.647 56.287 -1.239 0.000 0.837 26 K CB 0.918 32.303 32.500 -1.858 0.000 1.131 26 K HN 0.433 nan 8.250 nan 0.000 0.431 27 W N 0.975 121.622 121.300 -1.088 0.000 5.324 27 W HA -0.109 4.551 4.660 0.000 0.000 0.404 27 W C -1.700 174.000 176.519 -1.365 0.000 1.566 27 W CA -0.739 55.706 57.345 -1.500 0.000 0.927 27 W CB -1.505 27.418 29.460 -0.896 0.000 2.757 27 W HN 0.530 nan 8.180 nan 0.000 1.382 28 P HA -0.136 nan 4.420 nan 0.000 0.242 28 P C 0.984 178.020 177.300 -0.440 0.000 1.197 28 P CA 1.940 64.623 63.100 -0.695 0.000 0.765 28 P CB -0.201 31.215 31.700 -0.472 0.000 0.936 29 W N -1.183 120.016 121.300 -0.168 0.000 3.103 29 W HA 0.444 5.104 4.660 0.000 0.000 0.325 29 W C 0.564 177.058 176.519 -0.041 0.000 1.170 29 W CA -0.601 56.678 57.345 -0.110 0.000 1.712 29 W CB -1.329 28.058 29.460 -0.121 0.000 1.068 29 W HN -0.211 nan 8.180 nan 0.000 0.592 30 Q N 3.049 122.812 119.800 -0.062 0.000 2.315 30 Q HA 0.291 4.631 4.340 0.000 0.000 0.289 30 Q C -0.120 175.983 176.000 0.171 0.000 1.044 30 Q CA 0.329 56.160 55.803 0.047 0.000 0.920 30 Q CB 0.954 29.588 28.738 -0.174 0.000 1.214 30 Q HN 0.298 nan 8.270 nan 0.000 0.392 31 V N 0.242 120.304 119.914 0.246 0.000 3.130 31 V HA 0.882 5.002 4.120 0.000 0.000 0.310 31 V C -0.905 175.374 176.094 0.309 0.000 1.158 31 V CA -0.635 61.806 62.300 0.235 0.000 1.029 31 V CB 2.176 34.073 31.823 0.123 0.000 1.057 31 V HN 0.700 nan 8.190 nan 0.000 0.436 32 S N 1.958 117.718 115.700 0.099 0.000 2.502 32 S HA 0.751 5.221 4.470 0.000 0.000 0.304 32 S C -0.860 173.676 174.600 -0.106 0.000 1.097 32 S CA -0.736 57.463 58.200 -0.001 0.000 1.045 32 S CB 0.975 63.913 63.200 -0.436 0.000 1.019 32 S HN 0.829 nan 8.310 nan 0.000 0.481 33 L N 5.098 126.157 121.223 -0.274 0.000 2.289 33 L HA 0.633 4.973 4.340 0.000 0.000 0.285 33 L C 0.191 176.871 176.870 -0.317 0.000 1.049 33 L CA -0.902 53.680 54.840 -0.431 0.000 0.804 33 L CB 0.912 42.420 42.059 -0.917 0.000 1.195 33 L HN 0.514 nan 8.230 nan 0.000 0.428 34 R N 2.454 123.029 120.500 0.126 0.000 2.637 34 R HA 0.621 4.961 4.340 0.000 0.000 0.291 34 R C -0.959 175.788 176.300 0.744 0.000 0.963 34 R CA -0.800 55.566 56.100 0.443 0.000 0.901 34 R CB 2.503 33.040 30.300 0.394 0.000 1.160 34 R HN 0.365 nan 8.270 nan 0.000 0.457 35 V N 3.001 123.252 119.914 0.562 0.000 2.555 35 V HA 0.264 4.384 4.120 0.000 0.000 0.302 35 V C -0.303 175.720 176.094 -0.119 0.000 1.038 35 V CA -0.756 61.657 62.300 0.189 0.000 0.887 35 V CB 1.568 33.235 31.823 -0.261 0.000 0.991 35 V HN 0.743 nan 8.190 nan 0.000 0.434 36 H N 6.988 125.740 119.070 -0.529 0.000 3.026 36 H HA 0.147 4.703 4.556 -0.000 0.000 0.289 36 H C -0.217 174.732 175.328 -0.632 0.000 1.022 36 H CA 0.367 55.755 56.048 -1.100 0.000 1.477 36 H CB 0.014 29.145 29.762 -1.052 0.000 1.510 36 H HN 0.811 nan 8.280 nan 0.000 0.535 37 Y N 2.870 122.966 120.300 -0.340 0.000 3.050 37 Y HA -0.225 4.325 4.550 0.000 0.000 0.352 37 Y C -0.293 175.435 175.900 -0.286 0.000 1.271 37 Y CA -0.549 57.384 58.100 -0.278 0.000 1.450 37 Y CB -0.138 38.211 38.460 -0.186 0.000 1.297 37 Y HN 0.543 nan 8.280 nan 0.000 0.663 38 W N 3.890 125.177 121.300 -0.021 0.000 2.110 38 W HA 0.270 4.930 4.660 0.000 0.000 0.450 38 W C 0.294 176.845 176.519 0.054 0.000 0.893 38 W CA -0.430 56.898 57.345 -0.028 0.000 1.688 38 W CB -0.054 29.454 29.460 0.079 0.000 1.779 38 W HN 0.476 nan 8.180 nan 0.000 0.300 39 M N 2.327 121.835 119.600 -0.152 0.000 2.238 39 M HA 0.073 4.553 4.480 0.000 0.000 0.347 39 M C 0.501 176.985 176.300 0.306 0.000 1.173 39 M CA -0.261 55.032 55.300 -0.010 0.000 1.147 39 M CB 0.486 32.801 32.600 -0.475 0.000 1.547 39 M HN 0.357 nan 8.290 nan 0.000 0.455 40 H N 4.114 123.347 119.070 0.271 0.000 2.764 40 H HA 0.219 4.775 4.556 0.000 0.000 0.341 40 H C -0.368 175.075 175.328 0.192 0.000 1.072 40 H CA 0.465 56.555 56.048 0.071 0.000 1.444 40 H CB 0.430 30.092 29.762 -0.166 0.000 1.458 40 H HN 0.597 nan 8.280 nan 0.000 0.572 41 F N 0.484 120.107 119.950 -0.544 0.000 2.912 41 F HA 0.439 4.966 4.527 0.000 0.000 0.357 41 F C -0.606 174.966 175.800 -0.380 0.000 1.003 41 F CA -0.715 57.087 58.000 -0.330 0.000 1.132 41 F CB 0.002 38.914 39.000 -0.147 0.000 1.055 41 F HN 0.489 nan 8.300 nan 0.000 0.572 42 c N 0.469 118.398 118.600 -1.117 0.000 3.312 42 c HA 0.768 5.338 4.570 0.000 0.000 0.332 42 c C 0.636 174.459 174.090 -0.445 0.000 1.340 42 c CA -0.478 55.475 56.329 -0.625 0.000 1.265 42 c CB 1.178 43.361 42.510 -0.545 0.000 1.563 42 c HN 0.717 nan 8.230 nan 0.000 0.471 43 G N -0.223 108.532 108.800 -0.075 0.000 2.642 43 G HA2 0.854 4.814 3.960 0.000 0.000 0.291 43 G HA3 0.854 4.814 3.960 0.000 0.000 0.291 43 G C -0.219 174.687 174.900 0.009 0.000 1.345 43 G CA 0.166 45.339 45.100 0.120 0.000 1.043 43 G HN 1.497 nan 8.290 nan 0.000 0.528 44 G N -1.760 107.087 108.800 0.079 0.000 2.488 44 G HA2 0.648 4.608 3.960 0.000 0.000 0.301 44 G HA3 0.648 4.608 3.960 0.000 0.000 0.301 44 G C -1.003 173.967 174.900 0.116 0.000 1.339 44 G CA 0.456 45.593 45.100 0.060 0.000 0.803 44 G HN 1.650 nan 8.290 nan 0.000 0.482 45 S N -1.332 114.440 115.700 0.121 0.000 2.541 45 S HA 0.648 5.118 4.470 0.000 0.000 0.271 45 S C -1.447 173.250 174.600 0.160 0.000 1.133 45 S CA -0.680 57.622 58.200 0.171 0.000 0.876 45 S CB 1.961 65.222 63.200 0.102 0.000 1.105 45 S HN 1.276 nan 8.310 nan 0.000 0.470 46 L N 3.360 124.706 121.223 0.206 0.000 2.283 46 L HA 0.532 4.872 4.340 0.000 0.000 0.287 46 L C 0.583 177.550 176.870 0.162 0.000 1.073 46 L CA -0.368 54.584 54.840 0.187 0.000 0.822 46 L CB 0.277 42.447 42.059 0.185 0.000 1.186 46 L HN 0.848 nan 8.230 nan 0.000 0.436 47 I N 1.032 121.713 120.570 0.185 0.000 4.057 47 I HA 0.399 4.569 4.170 0.000 0.000 0.334 47 I C -0.035 176.239 176.117 0.261 0.000 1.308 47 I CA -0.283 61.114 61.300 0.162 0.000 1.125 47 I CB -0.023 38.060 38.000 0.139 0.000 1.034 47 I HN 0.690 nan 8.210 nan 0.000 0.401 48 H N -0.314 118.873 119.070 0.196 0.000 3.068 48 H HA 0.322 4.878 4.556 0.000 0.000 0.342 48 H C -2.668 172.792 175.328 0.221 0.000 1.284 48 H CA -0.927 55.254 56.048 0.222 0.000 1.181 48 H CB 1.739 31.678 29.762 0.296 0.000 1.898 48 H HN -0.364 nan 8.280 nan 0.000 0.540 49 P HA -0.166 nan 4.420 nan 0.000 0.218 49 P C 0.327 177.705 177.300 0.130 0.000 1.146 49 P CA 1.619 64.688 63.100 -0.051 0.000 0.820 49 P CB 0.239 31.823 31.700 -0.194 0.000 0.778 50 Q N -4.038 116.016 119.800 0.425 0.000 2.149 50 Q HA 0.093 4.433 4.340 0.000 0.000 0.221 50 Q C -0.599 175.289 176.000 -0.187 0.000 0.807 50 Q CA -0.117 55.746 55.803 0.100 0.000 1.000 50 Q CB 0.481 29.220 28.738 0.001 0.000 1.157 50 Q HN 0.274 nan 8.270 nan 0.000 0.487 51 W N 0.481 121.907 121.300 0.211 0.000 2.739 51 W HA 0.504 5.164 4.660 0.000 0.000 0.331 51 W C -0.729 175.847 176.519 0.094 0.000 1.049 51 W CA -0.627 56.781 57.345 0.105 0.000 1.234 51 W CB 1.391 30.883 29.460 0.053 0.000 1.404 51 W HN -0.349 nan 8.180 nan 0.000 0.477 52 V N 4.904 124.977 119.914 0.265 0.000 2.417 52 V HA 0.364 4.484 4.120 0.000 0.000 0.291 52 V C -0.547 175.661 176.094 0.189 0.000 1.024 52 V CA -1.009 61.401 62.300 0.182 0.000 0.861 52 V CB 1.262 33.142 31.823 0.095 0.000 0.985 52 V HN 0.389 nan 8.190 nan 0.000 0.436 53 L N 5.263 126.581 121.223 0.158 0.000 2.312 53 L HA 0.820 5.160 4.340 0.000 0.000 0.281 53 L C 0.096 177.014 176.870 0.081 0.000 1.070 53 L CA 1.227 56.148 54.840 0.134 0.000 0.805 53 L CB 1.616 43.743 42.059 0.114 0.000 1.174 53 L HN 0.860 nan 8.230 nan 0.000 0.434 54 T N 2.868 117.455 114.554 0.055 0.000 2.665 54 T HA 0.751 5.101 4.350 0.000 0.000 0.303 54 T C -1.477 173.175 174.700 -0.080 0.000 1.334 54 T CA -0.083 62.007 62.100 -0.017 0.000 1.011 54 T CB 0.898 69.739 68.868 -0.046 0.000 1.573 54 T HN 0.890 nan 8.240 nan 0.000 0.492 55 A N 0.770 123.485 122.820 -0.176 0.000 2.331 55 A HA 0.727 5.047 4.320 0.000 0.000 0.283 55 A C 1.517 178.842 177.584 -0.432 0.000 1.142 55 A CA 0.316 52.176 52.037 -0.296 0.000 0.812 55 A CB 0.281 19.062 19.000 -0.366 0.000 1.074 55 A HN 1.249 nan 8.150 nan 0.000 0.497 56 A N 1.619 124.096 122.820 -0.571 0.000 1.908 56 A HA -0.193 4.127 4.320 0.000 0.000 0.218 56 A C 1.842 178.994 177.584 -0.721 0.000 1.181 56 A CA 1.888 53.456 52.037 -0.781 0.000 0.627 56 A CB -1.143 16.977 19.000 -1.467 0.000 0.818 56 A HN 1.130 nan 8.150 nan 0.000 0.445 57 H N -1.507 117.154 119.070 -0.682 0.000 2.518 57 H HA -0.116 4.440 4.556 0.000 0.000 0.292 57 H C 1.874 177.197 175.328 -0.008 0.000 1.068 57 H CA 1.427 57.407 56.048 -0.113 0.000 1.275 57 H CB -0.838 28.971 29.762 0.078 0.000 1.375 57 H HN 0.436 nan 8.280 nan 0.000 0.563 58 c N 1.359 119.687 118.600 -0.454 0.000 2.450 58 c HA 0.112 4.682 4.570 0.000 0.000 0.279 58 c C 1.549 175.701 174.090 0.103 0.000 1.335 58 c CA 0.410 56.663 56.329 -0.125 0.000 1.749 58 c CB -0.443 41.957 42.510 -0.183 0.000 1.963 58 c HN 0.550 nan 8.230 nan 0.000 0.501 59 V N -1.811 118.111 119.914 0.015 0.000 3.046 59 V HA 0.500 4.620 4.120 0.000 0.000 0.316 59 V C -0.553 175.573 176.094 0.054 0.000 1.104 59 V CA -0.916 61.420 62.300 0.061 0.000 1.006 59 V CB 0.928 32.794 31.823 0.072 0.000 1.058 59 V HN 0.092 nan 8.190 nan 0.000 0.440 60 D N 1.123 121.523 120.400 0.000 0.000 2.982 60 D HA -0.093 4.547 4.640 0.000 0.000 0.222 60 D C 1.171 177.487 176.300 0.026 0.000 1.124 60 D CA 0.792 54.795 54.000 0.005 0.000 0.810 60 D CB 0.474 41.267 40.800 -0.013 0.000 1.152 60 D HN 0.669 nan 8.370 nan 0.000 0.538 61 L N 3.812 125.052 121.223 0.028 0.000 2.081 61 L HA -0.277 4.063 4.340 0.000 0.000 0.212 61 L C 2.407 179.317 176.870 0.066 0.000 1.080 61 L CA 1.595 56.459 54.840 0.040 0.000 0.754 61 L CB -0.403 41.667 42.059 0.019 0.000 0.893 61 L HN 0.562 nan 8.230 nan 0.000 0.433 62 A N -0.355 122.498 122.820 0.055 0.000 2.070 62 A HA -0.094 4.226 4.320 0.000 0.000 0.220 62 A C 2.213 179.907 177.584 0.182 0.000 1.159 62 A CA 1.578 53.664 52.037 0.082 0.000 0.656 62 A CB -0.458 18.555 19.000 0.022 0.000 0.800 62 A HN 0.427 nan 8.150 nan 0.000 0.453 63 A N -1.728 121.180 122.820 0.148 0.000 2.307 63 A HA 0.522 4.842 4.320 0.000 0.000 0.218 63 A C 0.420 178.251 177.584 0.412 0.000 1.228 63 A CA 0.002 52.160 52.037 0.202 0.000 0.857 63 A CB -0.254 18.759 19.000 0.023 0.000 0.897 63 A HN 0.501 nan 8.150 nan 0.000 0.495 64 L N 0.006 121.446 121.223 0.362 0.000 2.342 64 L HA 0.759 5.099 4.340 0.000 0.000 0.271 64 L C -0.695 176.272 176.870 0.162 0.000 1.008 64 L CA -0.434 54.603 54.840 0.330 0.000 0.818 64 L CB 1.428 43.606 42.059 0.199 0.000 1.296 64 L HN 0.134 nan 8.230 nan 0.000 0.427 65 R N 2.777 123.330 120.500 0.087 0.000 2.710 65 R HA 0.704 5.044 4.340 0.000 0.000 0.270 65 R C -1.781 174.468 176.300 -0.086 0.000 1.021 65 R CA -0.752 55.245 56.100 -0.170 0.000 0.889 65 R CB 2.067 32.001 30.300 -0.611 0.000 1.243 65 R HN 0.445 nan 8.270 nan 0.000 0.464 66 V N 1.781 121.621 119.914 -0.123 0.000 2.604 66 V HA 0.398 4.518 4.120 0.000 0.000 0.305 66 V C -0.586 175.447 176.094 -0.102 0.000 1.043 66 V CA -0.735 61.512 62.300 -0.088 0.000 0.888 66 V CB 2.016 33.803 31.823 -0.060 0.000 0.995 66 V HN 0.598 nan 8.190 nan 0.000 0.429 67 Q N 3.492 123.239 119.800 -0.089 0.000 2.330 67 Q HA 0.645 4.985 4.340 0.000 0.000 0.269 67 Q C -1.203 174.777 176.000 -0.033 0.000 1.022 67 Q CA -0.301 55.447 55.803 -0.091 0.000 0.796 67 Q CB 1.712 30.353 28.738 -0.161 0.000 1.271 67 Q HN 0.665 nan 8.270 nan 0.000 0.450 68 L N 1.691 122.915 121.223 0.001 0.000 2.543 68 L HA 0.469 4.809 4.340 0.000 0.000 0.231 68 L C 0.722 177.646 176.870 0.089 0.000 1.194 68 L CA -0.953 53.917 54.840 0.050 0.000 0.823 68 L CB 0.232 42.319 42.059 0.046 0.000 1.374 68 L HN 0.632 nan 8.230 nan 0.000 0.507 69 R N 1.486 122.039 120.500 0.087 0.000 2.763 69 R HA -0.071 4.269 4.340 0.000 0.000 0.348 69 R C -0.674 175.725 176.300 0.164 0.000 0.826 69 R CA 0.521 56.682 56.100 0.103 0.000 1.109 69 R CB -0.179 30.055 30.300 -0.110 0.000 0.889 69 R HN 0.493 nan 8.270 nan 0.000 0.402 70 E N 2.642 123.000 120.200 0.264 0.000 2.183 70 E HA -0.007 4.343 4.350 0.000 0.000 0.271 70 E C 0.034 176.802 176.600 0.279 0.000 0.919 70 E CA -0.560 55.972 56.400 0.221 0.000 0.781 70 E CB 1.994 31.746 29.700 0.088 0.000 1.140 70 E HN 0.482 nan 8.360 nan 0.000 0.402 71 Q N 1.566 121.462 119.800 0.159 0.000 2.083 71 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 71 Q C -0.443 175.421 176.000 -0.227 0.000 0.969 71 Q CA 1.736 57.513 55.803 -0.042 0.000 0.838 71 Q CB 0.192 28.889 28.738 -0.069 0.000 0.900 71 Q HN 0.468 nan 8.270 nan 0.000 0.436 72 H N -0.872 118.315 119.070 0.196 0.000 2.823 72 H HA 0.357 4.913 4.556 -0.000 0.000 0.332 72 H C -0.980 174.479 175.328 0.218 0.000 0.980 72 H CA -0.685 55.470 56.048 0.179 0.000 1.286 72 H CB 1.055 30.762 29.762 -0.091 0.000 1.541 72 H HN 0.067 nan 8.280 nan 0.000 0.521 73 L N 3.616 124.948 121.223 0.183 0.000 2.573 73 L HA -0.232 4.108 4.340 0.000 0.000 0.290 73 L C 0.347 177.287 176.870 0.117 0.000 1.247 73 L CA 0.789 55.433 54.840 -0.326 0.000 0.876 73 L CB 0.010 41.507 42.059 -0.936 0.000 1.123 73 L HN 0.947 nan 8.230 nan 0.000 0.505 74 Y N 0.099 120.432 120.300 0.054 0.000 4.543 74 Y HA -0.373 4.177 4.550 -0.000 0.000 0.303 74 Y C 0.457 176.363 175.900 0.011 0.000 1.054 74 Y CA 0.889 59.009 58.100 0.033 0.000 1.902 74 Y CB -2.186 36.257 38.460 -0.028 0.000 1.052 74 Y HN 0.439 nan 8.280 nan 0.000 0.448 80 D N 1.600 122.035 120.400 0.059 0.000 2.525 80 D HA 0.116 4.756 4.640 0.000 0.000 0.235 80 D C 0.300 176.599 176.300 -0.002 0.000 1.137 80 D CA 1.016 55.028 54.000 0.020 0.000 0.868 80 D CB 0.580 41.407 40.800 0.045 0.000 1.180 80 D HN -0.061 nan 8.370 nan 0.000 0.465 81 Q N 1.898 121.679 119.800 -0.031 0.000 3.557 81 Q HA 0.272 4.612 4.340 0.000 0.000 0.264 81 Q C -1.105 174.845 176.000 -0.084 0.000 0.850 81 Q CA -0.282 55.496 55.803 -0.042 0.000 0.833 81 Q CB 0.237 28.966 28.738 -0.015 0.000 1.505 81 Q HN 0.420 nan 8.270 nan 0.000 0.402 82 L N 2.154 123.291 121.223 -0.142 0.000 2.540 82 L HA 0.179 4.519 4.340 0.000 0.000 0.276 82 L C -0.152 176.597 176.870 -0.201 0.000 1.212 82 L CA 0.360 55.061 54.840 -0.232 0.000 0.893 82 L CB 0.136 41.934 42.059 -0.436 0.000 1.138 82 L HN 0.336 nan 8.230 nan 0.000 0.491 83 L N 5.813 126.928 121.223 -0.180 0.000 2.313 83 L HA 0.507 4.847 4.340 0.000 0.000 0.283 83 L C -2.050 174.728 176.870 -0.153 0.000 1.013 83 L CA -2.035 52.722 54.840 -0.137 0.000 0.816 83 L CB 1.791 43.795 42.059 -0.092 0.000 1.236 83 L HN 0.402 nan 8.230 nan 0.000 0.419 84 P HA 0.130 nan 4.420 nan 0.000 0.272 84 P C -0.779 176.465 177.300 -0.093 0.000 1.230 84 P CA -0.254 62.779 63.100 -0.111 0.000 0.788 84 P CB 1.634 33.284 31.700 -0.082 0.000 0.949 85 V N 1.436 121.307 119.914 -0.072 0.000 2.667 85 V HA 0.204 4.324 4.120 0.000 0.000 0.308 85 V C 1.573 177.618 176.094 -0.081 0.000 1.048 85 V CA 0.102 62.352 62.300 -0.082 0.000 0.928 85 V CB 1.405 33.198 31.823 -0.050 0.000 1.004 85 V HN 0.757 nan 8.190 nan 0.000 0.444 86 S N 3.231 118.857 115.700 -0.122 0.000 2.497 86 S HA 0.345 4.815 4.470 0.000 0.000 0.221 86 S C 0.653 175.199 174.600 -0.091 0.000 1.037 86 S CA -0.210 57.926 58.200 -0.106 0.000 0.920 86 S CB 0.327 63.446 63.200 -0.134 0.000 0.800 86 S HN 0.665 nan 8.310 nan 0.000 0.505 87 R N -0.064 120.365 120.500 -0.118 0.000 2.566 87 R HA 0.530 4.870 4.340 0.000 0.000 0.271 87 R C -1.848 174.424 176.300 -0.047 0.000 1.071 87 R CA -0.413 55.644 56.100 -0.072 0.000 0.915 87 R CB 1.867 32.125 30.300 -0.070 0.000 1.228 87 R HN 0.227 nan 8.270 nan 0.000 0.449 88 I N 4.773 125.342 120.570 -0.002 0.000 2.359 88 I HA 0.360 4.530 4.170 0.000 0.000 0.284 88 I C -0.320 175.822 176.117 0.043 0.000 1.018 88 I CA -0.475 60.843 61.300 0.030 0.000 1.173 88 I CB 1.258 39.284 38.000 0.044 0.000 1.326 88 I HN 0.407 nan 8.210 nan 0.000 0.462 89 I N 7.398 128.001 120.570 0.055 0.000 2.330 89 I HA 0.310 4.480 4.170 0.000 0.000 0.286 89 I C -0.339 175.916 176.117 0.231 0.000 1.025 89 I CA -0.617 60.712 61.300 0.047 0.000 1.197 89 I CB 1.376 39.239 38.000 -0.227 0.000 1.358 89 I HN 0.182 nan 8.210 nan 0.000 0.467 90 V N 5.322 125.372 119.914 0.227 0.000 2.483 90 V HA 0.219 4.339 4.120 0.000 0.000 0.295 90 V C 0.411 176.646 176.094 0.235 0.000 1.035 90 V CA -0.767 61.656 62.300 0.204 0.000 0.896 90 V CB 1.522 33.426 31.823 0.136 0.000 0.986 90 V HN 0.570 nan 8.190 nan 0.000 0.447 91 H N 8.167 127.136 119.070 -0.167 0.000 3.107 91 H HA 0.045 4.601 4.556 0.000 0.000 0.301 91 H C -1.460 173.840 175.328 -0.046 0.000 0.981 91 H CA -1.208 54.564 56.048 -0.460 0.000 1.443 91 H CB 1.574 30.767 29.762 -0.948 0.000 1.479 91 H HN 0.405 nan 8.280 nan 0.000 0.564 92 P HA -0.120 nan 4.420 nan 0.000 0.228 92 P C 1.089 178.542 177.300 0.256 0.000 1.151 92 P CA 0.792 64.037 63.100 0.240 0.000 0.770 92 P CB 0.472 32.296 31.700 0.207 0.000 0.786 93 Q N -1.108 118.917 119.800 0.374 0.000 2.245 93 Q HA 0.059 4.399 4.340 0.000 0.000 0.201 93 Q C 0.530 176.588 176.000 0.096 0.000 0.955 93 Q CA 0.194 56.098 55.803 0.168 0.000 0.870 93 Q CB -0.526 28.197 28.738 -0.026 0.000 0.945 93 Q HN 0.180 nan 8.270 nan 0.000 0.461 94 F N -0.121 119.817 119.950 -0.020 0.000 2.484 94 F HA 0.115 4.642 4.527 0.000 0.000 0.360 94 F C 0.352 176.208 175.800 0.093 0.000 1.101 94 F CA 0.143 58.127 58.000 -0.027 0.000 1.251 94 F CB 0.522 39.474 39.000 -0.079 0.000 1.132 94 F HN 0.065 nan 8.300 nan 0.000 0.570 95 Y N 2.713 122.243 120.300 -1.284 0.000 2.728 95 Y HA 0.198 4.748 4.550 0.000 0.000 0.267 95 Y C -0.020 175.085 175.900 -1.325 0.000 1.169 95 Y CA 0.874 58.331 58.100 -1.072 0.000 1.168 95 Y CB 0.225 38.401 38.460 -0.474 0.000 1.370 95 Y HN 0.608 nan 8.280 nan 0.000 0.482 96 T N -1.883 112.008 114.554 -1.105 0.000 2.923 96 T HA 0.621 4.971 4.350 0.000 0.000 0.311 96 T C 0.708 175.295 174.700 -0.188 0.000 1.183 96 T CA -0.288 61.450 62.100 -0.605 0.000 1.020 96 T CB 1.497 70.127 68.868 -0.397 0.000 1.165 96 T HN 0.224 nan 8.240 nan 0.000 0.482 97 A N 1.059 123.869 122.820 -0.017 0.000 2.019 97 A HA -0.045 4.275 4.320 0.000 0.000 0.219 97 A C 2.090 179.344 177.584 -0.549 0.000 1.164 97 A CA 1.634 53.626 52.037 -0.075 0.000 0.644 97 A CB -0.887 18.040 19.000 -0.121 0.000 0.805 97 A HN 0.801 nan 8.150 nan 0.000 0.449 98 Q N -0.277 119.043 119.800 -0.800 0.000 2.123 98 Q HA 0.067 4.407 4.340 0.000 0.000 0.199 98 Q C 1.835 177.600 176.000 -0.392 0.000 0.966 98 Q CA 1.280 56.516 55.803 -0.946 0.000 0.845 98 Q CB -0.374 27.864 28.738 -0.833 0.000 0.907 98 Q HN 0.760 nan 8.270 nan 0.000 0.439 99 I N -0.883 119.529 120.570 -0.264 0.000 2.286 99 I HA -0.008 4.162 4.170 0.000 0.000 0.245 99 I C 1.119 177.190 176.117 -0.077 0.000 1.104 99 I CA 0.905 62.120 61.300 -0.142 0.000 1.397 99 I CB -0.161 37.765 38.000 -0.123 0.000 1.072 99 I HN 0.301 nan 8.210 nan 0.000 0.417 100 G N -0.833 107.945 108.800 -0.036 0.000 2.343 100 G HA2 0.251 4.211 3.960 0.000 0.000 0.562 100 G HA3 0.251 4.211 3.960 0.000 0.000 0.562 100 G C 0.130 175.052 174.900 0.037 0.000 1.269 100 G CA -0.425 44.684 45.100 0.015 0.000 1.011 100 G HN 0.852 nan 8.290 nan 0.000 0.498 101 A N -1.110 121.656 122.820 -0.089 0.000 2.783 101 A HA -0.078 4.242 4.320 0.000 0.000 0.292 101 A C 0.602 177.972 177.584 -0.356 0.000 1.495 101 A CA 2.043 53.806 52.037 -0.458 0.000 0.787 101 A CB -1.586 17.101 19.000 -0.522 0.000 1.017 101 A HN 2.201 nan 8.150 nan 0.000 0.516 102 D N 0.093 120.368 120.400 -0.209 0.000 2.508 102 D HA 0.525 5.165 4.640 0.000 0.000 0.224 102 D C -0.166 175.907 176.300 -0.377 0.000 1.171 102 D CA 0.590 54.410 54.000 -0.299 0.000 1.006 102 D CB -0.367 40.428 40.800 -0.008 0.000 1.073 102 D HN 0.697 nan 8.370 nan 0.000 0.513 103 I N 0.941 121.216 120.570 -0.493 0.000 2.842 103 I HA 0.651 4.821 4.170 0.000 0.000 0.297 103 I C -1.889 174.088 176.117 -0.233 0.000 1.380 103 I CA -0.539 60.562 61.300 -0.330 0.000 1.018 103 I CB 1.722 39.503 38.000 -0.365 0.000 1.311 103 I HN 0.279 nan 8.210 nan 0.000 0.439 104 A N 6.559 129.385 122.820 0.010 0.000 2.609 104 A HA 0.851 5.171 4.320 0.000 0.000 0.291 104 A C -2.236 175.514 177.584 0.277 0.000 1.096 104 A CA -0.565 51.592 52.037 0.200 0.000 0.684 104 A CB 1.819 20.841 19.000 0.035 0.000 1.282 104 A HN 0.605 nan 8.150 nan 0.000 0.412 105 L N 0.681 122.080 121.223 0.294 0.000 2.381 105 L HA 0.620 4.960 4.340 0.000 0.000 0.268 105 L C -1.115 175.892 176.870 0.229 0.000 0.997 105 L CA -0.519 54.475 54.840 0.257 0.000 0.818 105 L CB 1.922 44.079 42.059 0.164 0.000 1.310 105 L HN 0.604 nan 8.230 nan 0.000 0.416 106 L N 2.471 123.822 121.223 0.214 0.000 2.333 106 L HA 0.490 4.830 4.340 0.000 0.000 0.280 106 L C -0.392 176.374 176.870 -0.172 0.000 1.004 106 L CA -0.442 54.422 54.840 0.041 0.000 0.820 106 L CB 2.162 44.232 42.059 0.018 0.000 1.247 106 L HN 0.604 nan 8.230 nan 0.000 0.416 107 E N 3.984 123.911 120.200 -0.455 0.000 2.109 107 E HA 0.431 4.781 4.350 0.000 0.000 0.278 107 E C -0.913 175.386 176.600 -0.503 0.000 0.954 107 E CA -0.640 55.182 56.400 -0.963 0.000 0.779 107 E CB 1.122 30.107 29.700 -1.193 0.000 1.093 107 E HN 0.470 nan 8.360 nan 0.000 0.401 108 L N 3.691 124.655 121.223 -0.431 0.000 2.464 108 L HA 0.110 4.450 4.340 0.000 0.000 0.264 108 L C 1.576 178.321 176.870 -0.209 0.000 1.199 108 L CA -0.179 54.520 54.840 -0.236 0.000 0.818 108 L CB 0.515 42.479 42.059 -0.158 0.000 1.102 108 L HN 0.679 nan 8.230 nan 0.000 0.473 109 E N 0.507 120.625 120.200 -0.136 0.000 2.204 109 E HA -0.057 4.293 4.350 0.000 0.000 0.194 109 E C -0.192 176.360 176.600 -0.080 0.000 0.989 109 E CA 0.882 57.221 56.400 -0.101 0.000 0.824 109 E CB 0.292 29.948 29.700 -0.073 0.000 0.756 109 E HN 0.493 nan 8.360 nan 0.000 0.477 110 E N 0.119 120.275 120.200 -0.074 0.000 2.356 110 E HA 0.281 4.631 4.350 0.000 0.000 0.275 110 E C -2.645 173.935 176.600 -0.034 0.000 0.904 110 E CA -2.155 54.219 56.400 -0.044 0.000 0.757 110 E CB 2.180 31.862 29.700 -0.030 0.000 1.232 110 E HN -0.089 nan 8.360 nan 0.000 0.442 111 P HA 0.068 nan 4.420 nan 0.000 0.276 111 P C 0.313 177.618 177.300 0.009 0.000 1.235 111 P CA -0.359 62.749 63.100 0.013 0.000 0.772 111 P CB 0.806 32.526 31.700 0.034 0.000 0.871 112 V N 1.221 121.144 119.914 0.015 0.000 3.003 112 V HA 0.289 4.409 4.120 0.000 0.000 0.305 112 V C 0.457 176.566 176.094 0.025 0.000 1.078 112 V CA -0.448 61.865 62.300 0.020 0.000 1.083 112 V CB 0.069 31.912 31.823 0.033 0.000 1.039 112 V HN 0.270 nan 8.190 nan 0.000 0.481 113 K N 3.137 123.554 120.400 0.028 0.000 2.206 113 K HA 0.386 4.706 4.320 0.000 0.000 0.268 113 K C -0.425 176.202 176.600 0.044 0.000 1.111 113 K CA -0.379 55.926 56.287 0.029 0.000 0.955 113 K CB 0.601 33.115 32.500 0.024 0.000 1.406 113 K HN 0.640 nan 8.250 nan 0.000 0.427 114 V N 2.760 122.704 119.914 0.050 0.000 2.752 114 V HA -0.110 4.010 4.120 0.000 0.000 0.306 114 V C 0.910 177.038 176.094 0.057 0.000 1.099 114 V CA 0.673 63.020 62.300 0.077 0.000 1.240 114 V CB 0.041 31.907 31.823 0.073 0.000 0.887 114 V HN 0.923 nan 8.190 nan 0.000 0.499 115 S N 2.556 118.304 115.700 0.080 0.000 2.638 115 S HA 0.406 4.876 4.470 0.000 0.000 0.274 115 S C 0.615 175.237 174.600 0.035 0.000 1.157 115 S CA -0.087 58.142 58.200 0.049 0.000 0.826 115 S CB 1.801 65.047 63.200 0.077 0.000 1.139 115 S HN 0.475 nan 8.310 nan 0.000 0.474 116 S N 0.192 115.895 115.700 0.005 0.000 2.419 116 S HA -0.104 4.367 4.470 0.000 0.000 0.233 116 S C 1.439 176.103 174.600 0.107 0.000 1.016 116 S CA 1.830 60.020 58.200 -0.017 0.000 0.974 116 S CB -0.700 62.493 63.200 -0.011 0.000 0.786 116 S HN 0.854 nan 8.310 nan 0.000 0.492 117 H N 0.271 119.363 119.070 0.037 0.000 2.384 117 H HA 0.308 4.864 4.556 0.000 0.000 0.300 117 H C 0.369 175.726 175.328 0.049 0.000 1.057 117 H CA 1.121 57.180 56.048 0.018 0.000 1.370 117 H CB 0.193 29.952 29.762 -0.004 0.000 1.417 117 H HN 0.164 nan 8.280 nan 0.000 0.527 118 V N 3.707 123.658 119.914 0.062 0.000 2.447 118 V HA 0.382 4.502 4.120 0.000 0.000 0.292 118 V C -1.448 174.758 176.094 0.186 0.000 1.021 118 V CA -0.380 61.932 62.300 0.021 0.000 0.850 118 V CB 0.890 32.734 31.823 0.034 0.000 1.005 118 V HN 0.708 nan 8.190 nan 0.000 0.426 119 H N 2.470 121.569 119.070 0.048 0.000 2.960 119 H HA 0.505 5.061 4.556 0.000 0.000 0.323 119 H C -0.399 175.067 175.328 0.229 0.000 1.326 119 H CA -0.034 56.083 56.048 0.116 0.000 1.124 119 H CB 1.392 31.217 29.762 0.105 0.000 1.853 119 H HN 0.597 nan 8.280 nan 0.000 0.536 120 T N -0.841 113.827 114.554 0.190 0.000 2.900 120 T HA 0.325 4.675 4.350 0.000 0.000 0.307 120 T C 0.385 175.140 174.700 0.090 0.000 1.065 120 T CA -0.376 61.815 62.100 0.152 0.000 1.105 120 T CB 0.836 69.795 68.868 0.151 0.000 0.979 120 T HN 0.474 nan 8.240 nan 0.000 0.544 121 V N 1.895 121.772 119.914 -0.062 0.000 2.837 121 V HA 0.531 4.651 4.120 0.000 0.000 0.310 121 V C 0.270 176.240 176.094 -0.207 0.000 1.059 121 V CA -0.542 61.464 62.300 -0.490 0.000 1.004 121 V CB 1.840 32.947 31.823 -1.194 0.000 1.045 121 V HN 1.204 nan 8.190 nan 0.000 0.465 122 T N 6.849 121.298 114.554 -0.174 0.000 2.806 122 T HA 0.452 4.802 4.350 0.000 0.000 0.290 122 T C -0.375 174.321 174.700 -0.008 0.000 0.966 122 T CA -0.290 61.798 62.100 -0.020 0.000 1.060 122 T CB 0.920 69.816 68.868 0.047 0.000 0.927 122 T HN 0.396 nan 8.240 nan 0.000 0.485 123 L N 5.873 127.125 121.223 0.048 0.000 2.436 123 L HA 0.382 4.722 4.340 0.000 0.000 0.265 123 L C -1.633 175.304 176.870 0.111 0.000 1.168 123 L CA -2.023 52.863 54.840 0.077 0.000 0.815 123 L CB -0.164 41.957 42.059 0.104 0.000 1.109 123 L HN 0.440 nan 8.230 nan 0.000 0.462 124 P HA 0.320 nan 4.420 nan 0.000 0.279 124 P C -2.811 174.542 177.300 0.088 0.000 1.252 124 P CA -1.723 61.471 63.100 0.157 0.000 0.811 124 P CB 0.426 32.322 31.700 0.326 0.000 1.035 125 P HA 0.067 nan 4.420 nan 0.000 0.274 125 P C 0.633 177.933 177.300 -0.001 0.000 1.231 125 P CA -0.145 62.966 63.100 0.018 0.000 0.790 125 P CB 0.487 32.178 31.700 -0.015 0.000 0.951 126 A N 2.465 125.292 122.820 0.012 0.000 2.194 126 A HA -0.176 4.144 4.320 0.000 0.000 0.220 126 A C 2.026 179.587 177.584 -0.038 0.000 1.162 126 A CA 2.100 54.133 52.037 -0.007 0.000 0.674 126 A CB -1.296 17.700 19.000 -0.007 0.000 0.789 126 A HN 0.681 nan 8.150 nan 0.000 0.470 127 S N -1.191 114.475 115.700 -0.056 0.000 2.492 127 S HA 0.125 4.595 4.470 0.000 0.000 0.218 127 S C 0.628 175.148 174.600 -0.132 0.000 1.016 127 S CA 0.266 58.420 58.200 -0.078 0.000 0.916 127 S CB -0.181 62.979 63.200 -0.068 0.000 0.791 127 S HN 0.388 nan 8.310 nan 0.000 0.513 128 E N 1.983 122.066 120.200 -0.195 0.000 2.568 128 E HA 0.121 4.471 4.350 0.000 0.000 0.262 128 E C 0.862 177.205 176.600 -0.428 0.000 0.961 128 E CA 0.607 56.760 56.400 -0.412 0.000 0.945 128 E CB 0.803 30.123 29.700 -0.633 0.000 0.924 128 E HN 0.250 nan 8.360 nan 0.000 0.467 129 T N 3.163 117.451 114.554 -0.442 0.000 3.038 129 T HA 0.116 4.466 4.350 0.000 0.000 0.244 129 T C -0.436 174.217 174.700 -0.078 0.000 1.016 129 T CA 0.254 62.232 62.100 -0.204 0.000 1.098 129 T CB -0.158 68.652 68.868 -0.097 0.000 0.954 129 T HN 0.479 nan 8.240 nan 0.000 0.469 130 F N 2.244 122.199 119.950 0.010 0.000 2.347 130 F HA -0.069 4.458 4.527 -0.000 0.000 0.381 130 F C -2.273 173.531 175.800 0.007 0.000 1.130 130 F CA -0.781 57.224 58.000 0.008 0.000 1.275 130 F CB -1.901 37.102 39.000 0.005 0.000 1.857 130 F HN 0.187 nan 8.300 nan 0.000 0.781 131 P HA 0.119 nan 4.420 nan 0.000 0.268 131 P C -2.289 175.063 177.300 0.087 0.000 1.205 131 P CA -0.948 62.205 63.100 0.088 0.000 0.771 131 P CB 0.464 32.195 31.700 0.052 0.000 0.858 132 P HA 0.022 nan 4.420 nan 0.000 0.267 132 P C 0.947 178.268 177.300 0.034 0.000 1.205 132 P CA 0.939 64.070 63.100 0.052 0.000 0.765 132 P CB 0.230 31.967 31.700 0.062 0.000 0.828 133 G N 2.553 111.363 108.800 0.016 0.000 2.339 133 G HA2 -0.244 3.716 3.960 0.000 0.000 0.209 133 G HA3 -0.244 3.716 3.960 0.000 0.000 0.209 133 G C 0.248 175.151 174.900 0.004 0.000 1.015 133 G CA 0.060 45.163 45.100 0.005 0.000 0.635 133 G HN 0.629 nan 8.290 nan 0.000 0.499 134 M N 2.914 122.529 119.600 0.025 0.000 2.240 134 M HA 0.332 4.812 4.480 0.000 0.000 0.346 134 M C -2.162 174.147 176.300 0.015 0.000 1.236 134 M CA -0.461 54.863 55.300 0.039 0.000 0.986 134 M CB 0.451 33.102 32.600 0.086 0.000 1.786 134 M HN 0.071 nan 8.290 nan 0.000 0.457 135 P HA 0.232 nan 4.420 nan 0.000 0.282 135 P C -1.251 176.088 177.300 0.065 0.000 1.274 135 P CA -0.385 62.715 63.100 -0.001 0.000 0.770 135 P CB 0.453 32.186 31.700 0.055 0.000 0.867 136 c N 3.234 121.805 118.600 -0.048 0.000 3.044 136 c HA 0.643 5.213 4.570 0.000 0.000 0.315 136 c C -0.995 173.041 174.090 -0.090 0.000 1.320 136 c CA -0.391 55.985 56.329 0.079 0.000 1.582 136 c CB 1.300 43.771 42.510 -0.065 0.000 2.039 136 c HN 0.556 nan 8.230 nan 0.000 0.466 137 W N 0.093 121.393 121.300 0.000 0.000 2.819 137 W HA 0.703 5.363 4.660 0.000 0.000 0.337 137 W C -0.550 175.767 176.519 -0.337 0.000 1.077 137 W CA -0.592 56.656 57.345 -0.163 0.000 1.226 137 W CB 1.313 30.631 29.460 -0.236 0.000 1.419 137 W HN 0.434 nan 8.180 nan 0.000 0.502 138 V N 3.214 123.064 119.914 -0.107 0.000 2.604 138 V HA 0.850 4.971 4.120 0.000 0.000 0.305 138 V C -0.541 175.392 176.094 -0.268 0.000 1.043 138 V CA -0.467 61.741 62.300 -0.154 0.000 0.888 138 V CB 1.824 33.648 31.823 0.002 0.000 0.995 138 V HN 0.606 nan 8.190 nan 0.000 0.429 139 T N 2.473 116.810 114.554 -0.361 0.000 2.906 139 T HA 0.997 5.347 4.350 0.000 0.000 0.295 139 T C -0.177 174.299 174.700 -0.374 0.000 1.075 139 T CA -0.190 61.627 62.100 -0.471 0.000 1.005 139 T CB 1.783 70.148 68.868 -0.838 0.000 1.136 139 T HN 1.727 nan 8.240 nan 0.000 0.498 140 G N -0.351 108.165 108.800 -0.473 0.000 2.315 140 G HA2 0.360 4.320 3.960 0.000 0.000 0.294 140 G HA3 0.360 4.320 3.960 0.000 0.000 0.294 140 G C -1.375 173.221 174.900 -0.506 0.000 1.300 140 G CA -0.829 43.986 45.100 -0.475 0.000 0.843 140 G HN 0.679 nan 8.290 nan 0.000 0.527 141 W N 1.211 122.452 121.300 -0.100 0.000 2.926 141 W HA 0.415 5.075 4.660 -0.000 0.000 0.419 141 W C 1.043 177.545 176.519 -0.028 0.000 0.993 141 W CA -0.179 57.083 57.345 -0.139 0.000 2.025 141 W CB 0.813 30.015 29.460 -0.431 0.000 1.152 141 W HN 0.810 nan 8.180 nan 0.000 0.659 142 G N 0.913 109.835 108.800 0.203 0.000 2.653 142 G HA2 0.064 4.024 3.960 0.000 0.000 0.265 142 G HA3 0.064 4.024 3.960 0.000 0.000 0.265 142 G C -0.102 174.895 174.900 0.161 0.000 1.237 142 G CA -0.360 44.861 45.100 0.201 0.000 0.946 142 G HN -0.152 nan 8.290 nan 0.000 0.522 143 D N -0.727 119.762 120.400 0.147 0.000 2.478 143 D HA 0.048 4.688 4.640 0.000 0.000 0.234 143 D C 1.660 178.016 176.300 0.093 0.000 1.154 143 D CA 0.077 54.153 54.000 0.126 0.000 0.874 143 D CB 1.473 42.337 40.800 0.108 0.000 1.198 143 D HN 0.210 nan 8.370 nan 0.000 0.455 144 V N -1.780 118.187 119.914 0.088 0.000 3.623 144 V HA 0.154 4.274 4.120 0.000 0.000 0.271 144 V C 0.448 176.570 176.094 0.048 0.000 1.248 144 V CA 0.436 62.775 62.300 0.064 0.000 1.156 144 V CB -0.179 31.683 31.823 0.065 0.000 0.870 144 V HN 0.438 nan 8.190 nan 0.000 0.453 145 D N -0.681 119.750 120.400 0.051 0.000 2.926 145 D HA 0.146 4.786 4.640 0.000 0.000 0.282 145 D C -1.221 175.104 176.300 0.042 0.000 1.201 145 D CA -0.663 53.360 54.000 0.038 0.000 0.735 145 D CB 0.787 41.606 40.800 0.032 0.000 1.257 145 D HN 0.252 nan 8.370 nan 0.000 0.428 146 N N 2.126 120.845 118.700 0.032 0.000 2.315 146 N HA 0.076 4.816 4.740 0.000 0.000 0.270 146 N C -0.444 175.090 175.510 0.040 0.000 1.329 146 N CA 0.752 53.822 53.050 0.033 0.000 0.860 146 N CB 0.138 38.638 38.487 0.022 0.000 1.095 146 N HN 0.286 nan 8.380 nan 0.000 0.487 150 R N 1.641 122.212 120.500 0.118 0.000 2.756 150 R HA 0.120 4.460 4.340 0.000 0.000 0.264 150 R C 0.630 177.040 176.300 0.184 0.000 1.026 150 R CA -0.258 55.940 56.100 0.165 0.000 1.121 150 R CB 0.093 30.505 30.300 0.188 0.000 0.999 150 R HN 0.494 nan 8.270 nan 0.000 0.449 151 L N 4.057 125.428 121.223 0.246 0.000 2.553 151 L HA 0.175 4.515 4.340 0.000 0.000 0.185 151 L C -0.916 176.135 176.870 0.302 0.000 1.137 151 L CA -0.416 54.583 54.840 0.265 0.000 0.919 151 L CB -0.606 41.653 42.059 0.334 0.000 1.560 151 L HN 0.542 nan 8.230 nan 0.000 0.515 152 P HA -0.231 nan 4.420 nan 0.000 0.264 152 P C -0.616 176.591 177.300 -0.155 0.000 1.293 152 P CA 0.483 63.275 63.100 -0.515 0.000 0.763 152 P CB -1.090 30.188 31.700 -0.704 0.000 1.152 153 F N -2.948 117.115 119.950 0.188 0.000 2.807 153 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 153 F C -1.725 174.257 175.800 0.303 0.000 1.024 153 F CA -0.778 57.374 58.000 0.254 0.000 1.008 153 F CB -2.708 36.456 39.000 0.273 0.000 1.142 153 F HN 0.208 nan 8.300 nan 0.000 0.829 154 P HA 0.317 nan 4.420 nan 0.000 0.277 154 P C -0.120 177.230 177.300 0.084 0.000 1.240 154 P CA -0.526 62.652 63.100 0.130 0.000 0.798 154 P CB 1.815 33.544 31.700 0.049 0.000 0.979 155 L N 3.041 124.203 121.223 -0.102 0.000 2.418 155 L HA 0.190 4.530 4.340 0.000 0.000 0.274 155 L C 0.322 177.000 176.870 -0.320 0.000 1.135 155 L CA 0.653 55.156 54.840 -0.562 0.000 0.870 155 L CB -0.384 41.330 42.059 -0.575 0.000 1.154 155 L HN 0.278 nan 8.230 nan 0.000 0.462 156 K N 4.153 124.359 120.400 -0.324 0.000 2.168 156 K HA 0.581 4.901 4.320 0.000 0.000 0.239 156 K C -0.997 175.512 176.600 -0.151 0.000 0.999 156 K CA -0.782 55.418 56.287 -0.145 0.000 0.900 156 K CB 1.598 34.054 32.500 -0.072 0.000 1.111 156 K HN 0.765 nan 8.250 nan 0.000 0.452 157 Q N -0.912 118.885 119.800 -0.004 0.000 2.462 157 Q HA 0.742 5.082 4.340 0.000 0.000 0.285 157 Q C -1.653 174.456 176.000 0.181 0.000 1.035 157 Q CA -1.109 54.733 55.803 0.065 0.000 0.799 157 Q CB 2.353 31.282 28.738 0.319 0.000 1.452 157 Q HN 0.298 nan 8.270 nan 0.000 0.404 158 V N 0.379 120.411 119.914 0.196 0.000 2.950 158 V HA 0.393 4.513 4.120 0.000 0.000 0.295 158 V C -1.798 174.128 176.094 -0.280 0.000 1.297 158 V CA -0.653 61.657 62.300 0.016 0.000 0.962 158 V CB 2.258 34.062 31.823 -0.032 0.000 1.081 158 V HN 0.828 nan 8.190 nan 0.000 0.432 159 K N 4.930 124.902 120.400 -0.714 0.000 2.316 159 K HA 0.656 4.976 4.320 0.000 0.000 0.289 159 K C -0.664 175.639 176.600 -0.496 0.000 1.070 159 K CA -0.295 55.353 56.287 -1.064 0.000 0.928 159 K CB 1.167 32.889 32.500 -1.297 0.000 1.039 159 K HN 0.859 nan 8.250 nan 0.000 0.480 160 V N 2.419 122.103 119.914 -0.384 0.000 2.555 160 V HA 0.667 4.787 4.120 0.000 0.000 0.302 160 V C -2.633 173.344 176.094 -0.194 0.000 1.038 160 V CA -2.512 59.655 62.300 -0.221 0.000 0.887 160 V CB 1.457 33.194 31.823 -0.144 0.000 0.991 160 V HN 0.705 nan 8.190 nan 0.000 0.434 161 P HA 0.469 nan 4.420 nan 0.000 0.292 161 P C -0.079 177.169 177.300 -0.086 0.000 1.287 161 P CA -0.368 62.671 63.100 -0.101 0.000 0.800 161 P CB 1.525 33.181 31.700 -0.073 0.000 0.945 162 I N 3.619 124.140 120.570 -0.080 0.000 2.892 162 I HA 0.101 4.271 4.170 0.000 0.000 0.287 162 I C 0.997 177.098 176.117 -0.027 0.000 1.205 162 I CA 0.528 61.786 61.300 -0.070 0.000 1.409 162 I CB 0.165 38.139 38.000 -0.042 0.000 1.367 162 I HN 0.202 nan 8.210 nan 0.000 0.597 163 M N 4.632 124.224 119.600 -0.014 0.000 2.326 163 M HA 0.287 4.767 4.480 0.000 0.000 0.292 163 M C -0.585 175.730 176.300 0.025 0.000 1.081 163 M CA -0.652 54.648 55.300 -0.001 0.000 0.919 163 M CB 2.132 34.724 32.600 -0.015 0.000 1.634 163 M HN 0.477 nan 8.290 nan 0.000 0.451 164 E N 1.958 122.188 120.200 0.050 0.000 2.568 164 E HA -0.092 4.258 4.350 0.000 0.000 0.262 164 E C 0.533 177.214 176.600 0.135 0.000 0.961 164 E CA 0.322 56.809 56.400 0.144 0.000 0.945 164 E CB 0.615 30.509 29.700 0.324 0.000 0.924 164 E HN 0.670 nan 8.360 nan 0.000 0.467 165 N N 1.897 120.708 118.700 0.186 0.000 2.060 165 N HA -0.255 4.485 4.740 0.000 0.000 0.195 165 N C 1.807 177.411 175.510 0.156 0.000 1.028 165 N CA 1.435 54.568 53.050 0.138 0.000 0.861 165 N CB -0.174 38.386 38.487 0.121 0.000 1.029 165 N HN 0.584 nan 8.380 nan 0.000 0.428 166 H N 0.634 119.720 119.070 0.027 0.000 2.423 166 H HA -0.024 4.532 4.556 0.000 0.000 0.297 166 H C 2.052 177.402 175.328 0.036 0.000 1.075 166 H CA 0.678 56.744 56.048 0.030 0.000 1.342 166 H CB -0.554 29.224 29.762 0.027 0.000 1.395 166 H HN 0.205 nan 8.280 nan 0.000 0.530 167 I N 1.096 121.336 120.570 -0.549 0.000 2.252 167 I HA -0.207 3.963 4.170 0.000 0.000 0.245 167 I C 2.715 178.767 176.117 -0.108 0.000 1.102 167 I CA 0.559 61.635 61.300 -0.374 0.000 1.385 167 I CB -1.015 36.770 38.000 -0.358 0.000 1.064 167 I HN 0.316 nan 8.210 nan 0.000 0.414 168 c N 0.432 119.007 118.600 -0.041 0.000 2.453 168 c HA -0.164 4.406 4.570 0.000 0.000 0.277 168 c C 2.633 176.798 174.090 0.125 0.000 1.262 168 c CA 0.969 57.334 56.329 0.059 0.000 1.718 168 c CB -0.924 41.606 42.510 0.034 0.000 2.031 168 c HN 0.535 nan 8.230 nan 0.000 0.480 169 D N 0.853 121.288 120.400 0.058 0.000 2.149 169 D HA -0.128 4.512 4.640 0.000 0.000 0.198 169 D C 2.096 178.467 176.300 0.119 0.000 0.990 169 D CA 1.701 55.746 54.000 0.075 0.000 0.839 169 D CB -0.067 40.772 40.800 0.066 0.000 0.948 169 D HN 0.418 nan 8.370 nan 0.000 0.460 170 A N 0.470 123.335 122.820 0.074 0.000 1.873 170 A HA -0.168 4.152 4.320 0.000 0.000 0.215 170 A C 2.121 179.746 177.584 0.068 0.000 1.186 170 A CA 1.406 53.478 52.037 0.058 0.000 0.616 170 A CB -0.457 18.550 19.000 0.011 0.000 0.823 170 A HN 0.169 nan 8.150 nan 0.000 0.442 171 K N -1.526 118.913 120.400 0.065 0.000 2.103 171 K HA -0.182 4.138 4.320 0.000 0.000 0.207 171 K C 1.808 178.421 176.600 0.022 0.000 1.048 171 K CA 1.709 58.014 56.287 0.029 0.000 0.930 171 K CB -0.389 32.117 32.500 0.010 0.000 0.716 171 K HN 0.595 nan 8.250 nan 0.000 0.444 172 Y N 1.302 121.597 120.300 -0.008 0.000 2.159 172 Y HA -0.152 4.398 4.550 0.000 0.000 0.263 172 Y C 0.995 176.913 175.900 0.029 0.000 1.082 172 Y CA 0.638 58.747 58.100 0.014 0.000 1.072 172 Y CB -0.464 38.018 38.460 0.037 0.000 1.003 172 Y HN -0.299 nan 8.280 nan 0.000 0.474 173 V N 1.217 121.151 119.914 0.034 0.000 3.790 173 V HA -0.314 3.806 4.120 0.000 0.000 0.528 173 V C 0.118 176.237 176.094 0.042 0.000 0.682 173 V CA 0.494 62.813 62.300 0.033 0.000 2.075 173 V CB -0.760 31.081 31.823 0.029 0.000 2.474 173 V HN 0.419 nan 8.190 nan 0.000 0.516 174 R N 4.100 124.622 120.500 0.038 0.000 2.442 174 R HA 0.444 4.784 4.340 0.000 0.000 0.291 174 R C 0.878 177.207 176.300 0.049 0.000 1.069 174 R CA 0.084 56.211 56.100 0.044 0.000 1.022 174 R CB 0.421 30.742 30.300 0.036 0.000 0.976 174 R HN 0.708 nan 8.270 nan 0.000 0.443 175 I N 3.103 123.712 120.570 0.066 0.000 3.443 175 I HA 0.045 4.215 4.170 0.000 0.000 0.277 175 I C -0.117 176.066 176.117 0.109 0.000 1.169 175 I CA 0.045 61.401 61.300 0.094 0.000 1.419 175 I CB 0.682 38.766 38.000 0.140 0.000 1.331 175 I HN 0.290 nan 8.210 nan 0.000 0.458 176 V N 3.981 123.910 119.914 0.024 0.000 2.304 176 V HA 0.245 4.366 4.120 0.000 0.000 0.262 176 V C 0.441 176.554 176.094 0.032 0.000 1.061 176 V CA -0.386 61.904 62.300 -0.015 0.000 0.872 176 V CB 0.052 31.791 31.823 -0.140 0.000 1.077 176 V HN 0.224 nan 8.190 nan 0.000 0.480 177 R N 2.278 122.813 120.500 0.059 0.000 2.747 177 R HA 0.168 4.508 4.340 0.000 0.000 0.278 177 R C 0.839 177.145 176.300 0.010 0.000 1.153 177 R CA -0.523 55.594 56.100 0.028 0.000 1.206 177 R CB 0.552 30.858 30.300 0.010 0.000 1.161 177 R HN 0.563 nan 8.270 nan 0.000 0.589 178 D N 0.880 121.277 120.400 -0.004 0.000 2.269 178 D HA -0.120 4.520 4.640 0.000 0.000 0.208 178 D C 0.675 176.932 176.300 -0.072 0.000 0.963 178 D CA 1.160 55.170 54.000 0.017 0.000 0.864 178 D CB -0.004 40.847 40.800 0.085 0.000 0.936 178 D HN 0.538 nan 8.370 nan 0.000 0.505 179 D N -0.311 119.890 120.400 -0.333 0.000 2.325 179 D HA -0.012 4.628 4.640 0.000 0.000 0.225 179 D C 0.677 176.896 176.300 -0.135 0.000 1.096 179 D CA 0.002 53.600 54.000 -0.671 0.000 0.844 179 D CB 0.028 40.145 40.800 -1.140 0.000 0.925 179 D HN 0.158 nan 8.370 nan 0.000 0.513 180 M N 0.254 119.837 119.600 -0.028 0.000 2.705 180 M HA 0.521 5.001 4.480 0.000 0.000 0.311 180 M C -0.750 175.586 176.300 0.059 0.000 1.214 180 M CA -1.031 54.298 55.300 0.049 0.000 0.920 180 M CB 3.101 35.737 32.600 0.060 0.000 1.687 180 M HN -0.077 nan 8.290 nan 0.000 0.481 181 L N 0.023 121.290 121.223 0.072 0.000 2.376 181 L HA 0.786 5.126 4.340 0.000 0.000 0.258 181 L C -1.978 174.933 176.870 0.069 0.000 1.013 181 L CA -0.510 54.367 54.840 0.062 0.000 0.822 181 L CB 2.336 44.422 42.059 0.044 0.000 1.388 181 L HN 0.888 nan 8.230 nan 0.000 0.413 182 c N 3.451 122.070 118.600 0.032 0.000 2.535 182 c HA 0.978 5.548 4.570 0.000 0.000 0.319 182 c C -0.419 173.676 174.090 0.008 0.000 1.171 182 c CA 0.173 56.533 56.329 0.052 0.000 1.394 182 c CB 0.571 43.083 42.510 0.004 0.000 1.990 182 c HN 1.014 nan 8.230 nan 0.000 0.466 183 A N 3.972 126.834 122.820 0.070 0.000 2.606 183 A HA 1.008 5.328 4.320 0.000 0.000 0.293 183 A C -0.105 177.518 177.584 0.064 0.000 1.082 183 A CA 0.375 52.398 52.037 -0.023 0.000 0.685 183 A CB 1.120 19.962 19.000 -0.263 0.000 1.284 183 A HN 2.820 nan 8.150 nan 0.000 0.408 184 G N 0.093 108.887 108.800 -0.010 0.000 2.541 184 G HA2 0.331 4.291 3.960 0.000 0.000 0.686 184 G HA3 0.331 4.291 3.960 0.000 0.000 0.686 184 G C -0.829 174.057 174.900 -0.022 0.000 1.286 184 G CA -0.059 45.036 45.100 -0.008 0.000 0.894 184 G HN 2.088 nan 8.290 nan 0.000 0.575 185 N N -3.291 115.390 118.700 -0.031 0.000 3.418 185 N HA 0.594 5.334 4.740 0.000 0.000 0.316 185 N C 1.240 176.729 175.510 -0.035 0.000 1.601 185 N CA 0.099 53.128 53.050 -0.035 0.000 0.805 185 N CB 0.861 39.323 38.487 -0.041 0.000 1.873 185 N HN 1.055 nan 8.380 nan 0.000 0.615 186 T N -2.147 112.385 114.554 -0.036 0.000 3.051 186 T HA 0.054 4.404 4.350 0.000 0.000 0.269 186 T C 1.168 175.851 174.700 -0.028 0.000 1.127 186 T CA 0.781 62.860 62.100 -0.035 0.000 1.107 186 T CB -0.340 68.508 68.868 -0.034 0.000 0.898 186 T HN 0.478 nan 8.240 nan 0.000 0.517 187 R N -0.497 119.985 120.500 -0.029 0.000 2.469 187 R HA 0.384 4.724 4.340 0.000 0.000 0.250 187 R C 0.039 176.322 176.300 -0.028 0.000 0.909 187 R CA -0.252 55.833 56.100 -0.025 0.000 1.050 187 R CB 0.768 31.054 30.300 -0.024 0.000 1.256 187 R HN 0.213 nan 8.270 nan 0.000 0.550 188 R N 0.503 120.981 120.500 -0.036 0.000 2.628 188 R HA 0.428 4.768 4.340 0.000 0.000 0.288 188 R C -1.515 174.768 176.300 -0.029 0.000 0.980 188 R CA -0.658 55.416 56.100 -0.042 0.000 0.891 188 R CB 1.825 32.080 30.300 -0.075 0.000 1.188 188 R HN -0.139 nan 8.270 nan 0.000 0.450 189 D N -0.027 120.363 120.400 -0.016 0.000 2.926 189 D HA 0.101 4.741 4.640 0.000 0.000 0.282 189 D C -1.150 175.156 176.300 0.009 0.000 1.201 189 D CA -0.314 53.690 54.000 0.008 0.000 0.735 189 D CB 1.065 41.862 40.800 -0.004 0.000 1.257 189 D HN 0.407 nan 8.370 nan 0.000 0.428 190 S N -0.259 115.450 115.700 0.015 0.000 2.669 190 S HA 0.767 5.237 4.470 0.000 0.000 0.270 190 S C 0.038 174.628 174.600 -0.016 0.000 1.225 190 S CA -0.567 57.631 58.200 -0.004 0.000 0.991 190 S CB 1.524 64.707 63.200 -0.027 0.000 0.987 190 S HN 0.729 nan 8.310 nan 0.000 0.552 191 c N -0.075 118.529 118.600 0.007 0.000 3.318 191 c HA 0.559 5.129 4.570 0.000 0.000 0.329 191 c C -1.080 173.043 174.090 0.055 0.000 1.449 191 c CA -0.526 55.818 56.329 0.026 0.000 1.397 191 c CB 1.285 43.819 42.510 0.040 0.000 1.810 191 c HN 0.991 nan 8.230 nan 0.000 0.449 192 Q N 0.775 120.617 119.800 0.069 0.000 2.283 192 Q HA 0.401 4.742 4.340 0.000 0.000 0.301 192 Q C 0.995 177.076 176.000 0.135 0.000 1.063 192 Q CA 2.213 58.074 55.803 0.098 0.000 0.952 192 Q CB 0.147 28.942 28.738 0.095 0.000 1.166 192 Q HN 1.441 nan 8.270 nan 0.000 0.381 193 G N 2.565 111.461 108.800 0.160 0.000 2.259 193 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 193 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 193 G C 0.502 175.559 174.900 0.262 0.000 1.001 193 G CA 0.113 45.352 45.100 0.232 0.000 0.627 193 G HN 0.625 nan 8.290 nan 0.000 0.501 194 D N 1.127 121.624 120.400 0.162 0.000 2.354 194 D HA 0.225 4.865 4.640 0.000 0.000 0.209 194 D C 1.359 177.706 176.300 0.078 0.000 1.015 194 D CA 0.646 54.717 54.000 0.118 0.000 0.867 194 D CB 0.199 41.029 40.800 0.049 0.000 0.933 194 D HN 0.336 nan 8.370 nan 0.000 0.520 195 S N -0.454 115.296 115.700 0.084 0.000 2.571 195 S HA 0.183 4.653 4.470 0.000 0.000 0.298 195 S C 1.610 176.203 174.600 -0.011 0.000 1.280 195 S CA 1.026 59.273 58.200 0.078 0.000 1.052 195 S CB 0.612 63.932 63.200 0.199 0.000 0.799 195 S HN 0.506 nan 8.310 nan 0.000 0.501 196 G N 2.212 110.988 108.800 -0.040 0.000 2.257 196 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 196 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 196 G C 0.508 175.406 174.900 -0.003 0.000 0.984 196 G CA 0.331 45.390 45.100 -0.069 0.000 0.626 196 G HN 1.169 nan 8.290 nan 0.000 0.540 197 G N 0.708 109.524 108.800 0.026 0.000 2.667 197 G HA2 0.544 4.504 3.960 0.000 0.000 0.250 197 G HA3 0.544 4.504 3.960 0.000 0.000 0.250 197 G C -1.885 173.045 174.900 0.051 0.000 1.212 197 G CA -0.058 45.067 45.100 0.042 0.000 0.874 197 G HN 0.419 nan 8.290 nan 0.000 0.561 198 P HA 0.355 nan 4.420 nan 0.000 0.290 198 P C -1.231 176.052 177.300 -0.027 0.000 1.275 198 P CA -0.697 62.411 63.100 0.014 0.000 0.841 198 P CB 2.173 33.885 31.700 0.021 0.000 1.042 199 L N 4.692 125.874 121.223 -0.068 0.000 2.316 199 L HA 0.438 4.778 4.340 0.000 0.000 0.280 199 L C -0.718 176.042 176.870 -0.183 0.000 1.006 199 L CA -0.798 53.928 54.840 -0.190 0.000 0.836 199 L CB 0.997 42.784 42.059 -0.453 0.000 1.221 199 L HN 0.222 nan 8.230 nan 0.000 0.418 200 V N 2.062 121.922 119.914 -0.091 0.000 2.628 200 V HA 0.832 4.952 4.120 0.000 0.000 0.306 200 V C -0.410 175.884 176.094 0.333 0.000 1.045 200 V CA -0.598 61.737 62.300 0.058 0.000 0.905 200 V CB 1.276 33.156 31.823 0.095 0.000 0.997 200 V HN 0.842 nan 8.190 nan 0.000 0.436 201 c N 3.656 122.469 118.600 0.355 0.000 2.634 201 c HA 0.678 5.248 4.570 0.000 0.000 0.313 201 c C -0.263 174.028 174.090 0.334 0.000 1.198 201 c CA -0.823 55.743 56.329 0.395 0.000 1.605 201 c CB 1.813 44.404 42.510 0.134 0.000 2.196 201 c HN 0.933 nan 8.230 nan 0.000 0.486 202 K N 1.854 122.249 120.400 -0.009 0.000 2.281 202 K HA 0.537 4.857 4.320 0.000 0.000 0.272 202 K C 0.093 176.622 176.600 -0.119 0.000 1.048 202 K CA 0.112 56.164 56.287 -0.391 0.000 0.898 202 K CB 1.216 33.156 32.500 -0.934 0.000 1.128 202 K HN 0.632 nan 8.250 nan 0.000 0.460 203 V N 2.294 122.178 119.914 -0.050 0.000 3.608 203 V HA 0.077 4.197 4.120 0.000 0.000 0.203 203 V C 0.783 176.849 176.094 -0.047 0.000 1.154 203 V CA 0.022 62.316 62.300 -0.010 0.000 1.386 203 V CB -0.210 31.630 31.823 0.028 0.000 1.486 203 V HN 0.608 nan 8.190 nan 0.000 0.491 204 N N 1.469 120.147 118.700 -0.038 0.000 3.254 204 N HA 0.207 4.947 4.740 0.000 0.000 0.308 204 N C 1.030 176.510 175.510 -0.051 0.000 1.281 204 N CA 0.922 53.950 53.050 -0.038 0.000 1.212 204 N CB 0.007 38.480 38.487 -0.024 0.000 1.478 204 N HN 0.814 nan 8.380 nan 0.000 0.548 205 G N 0.741 109.489 108.800 -0.088 0.000 2.283 205 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 205 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 205 G C -0.150 174.682 174.900 -0.114 0.000 1.029 205 G CA 0.592 45.626 45.100 -0.111 0.000 0.840 205 G HN 0.395 nan 8.290 nan 0.000 0.505 206 T N -0.928 113.546 114.554 -0.133 0.000 3.032 206 T HA 0.419 4.769 4.350 0.000 0.000 0.312 206 T C -0.468 174.205 174.700 -0.045 0.000 1.078 206 T CA -0.654 61.415 62.100 -0.052 0.000 1.028 206 T CB 1.059 69.944 68.868 0.027 0.000 1.091 206 T HN 0.327 nan 8.240 nan 0.000 0.457 207 W N 3.718 125.085 121.300 0.111 0.000 2.419 207 W HA 0.539 5.199 4.660 -0.000 0.000 0.312 207 W C -0.237 176.260 176.519 -0.036 0.000 1.323 207 W CA -0.713 56.684 57.345 0.087 0.000 1.293 207 W CB 0.324 29.880 29.460 0.160 0.000 1.324 207 W HN 0.310 nan 8.180 nan 0.000 0.512 208 L N 3.135 124.524 121.223 0.276 0.000 2.346 208 L HA 0.343 4.683 4.340 0.000 0.000 0.276 208 L C 0.132 177.046 176.870 0.073 0.000 1.006 208 L CA -1.207 53.736 54.840 0.173 0.000 0.817 208 L CB 1.704 43.953 42.059 0.317 0.000 1.272 208 L HN 0.311 nan 8.230 nan 0.000 0.421 209 Q N 1.373 121.148 119.800 -0.042 0.000 2.323 209 Q HA 0.276 4.616 4.340 0.000 0.000 0.257 209 Q C 0.473 176.401 176.000 -0.120 0.000 1.022 209 Q CA -0.088 55.641 55.803 -0.123 0.000 0.919 209 Q CB 1.528 30.176 28.738 -0.150 0.000 1.220 209 Q HN 0.865 nan 8.270 nan 0.000 0.427 210 A N 3.327 125.927 122.820 -0.367 0.000 2.030 210 A HA 0.325 4.645 4.320 0.000 0.000 0.215 210 A C 0.713 178.149 177.584 -0.247 0.000 1.164 210 A CA 0.985 52.663 52.037 -0.598 0.000 0.697 210 A CB 0.391 18.520 19.000 -1.452 0.000 0.827 210 A HN 0.728 nan 8.150 nan 0.000 0.457 211 G N -2.191 106.494 108.800 -0.191 0.000 2.682 211 G HA2 0.502 4.462 3.960 0.000 0.000 0.290 211 G HA3 0.502 4.462 3.960 0.000 0.000 0.290 211 G C -1.782 173.166 174.900 0.080 0.000 1.425 211 G CA -0.295 44.786 45.100 -0.031 0.000 0.807 211 G HN 0.319 nan 8.290 nan 0.000 0.482 212 V N 0.636 120.661 119.914 0.184 0.000 2.483 212 V HA 0.339 4.459 4.120 0.000 0.000 0.297 212 V C 0.314 176.514 176.094 0.178 0.000 1.027 212 V CA -0.727 61.665 62.300 0.154 0.000 0.855 212 V CB 1.574 33.439 31.823 0.070 0.000 0.995 212 V HN 0.669 nan 8.190 nan 0.000 0.424 213 V N 4.158 124.147 119.914 0.124 0.000 2.555 213 V HA 0.000 4.120 4.120 0.000 0.000 0.299 213 V C 1.226 177.284 176.094 -0.060 0.000 1.012 213 V CA 1.529 63.726 62.300 -0.172 0.000 1.180 213 V CB 0.616 32.372 31.823 -0.112 0.000 0.887 213 V HN 1.098 nan 8.190 nan 0.000 0.476 214 S N 5.456 121.081 115.700 -0.125 0.000 2.942 214 S HA 0.332 4.802 4.470 0.000 0.000 0.220 214 S C 0.114 174.814 174.600 0.166 0.000 0.945 214 S CA 0.195 58.479 58.200 0.140 0.000 0.851 214 S CB 0.514 63.841 63.200 0.212 0.000 0.820 214 S HN 0.892 nan 8.310 nan 0.000 0.624 215 W N -0.227 120.973 121.300 -0.167 0.000 2.874 215 W HA 0.639 5.299 4.660 0.000 0.000 0.403 215 W C -0.232 176.225 176.519 -0.104 0.000 1.144 215 W CA -0.383 56.868 57.345 -0.157 0.000 1.175 215 W CB 0.222 29.589 29.460 -0.156 0.000 1.483 215 W HN 0.669 nan 8.180 nan 0.000 0.591 216 G N 0.061 108.935 108.800 0.123 0.000 2.323 216 G HA2 0.355 4.315 3.960 0.000 0.000 0.291 216 G HA3 0.355 4.315 3.960 0.000 0.000 0.291 216 G C -2.079 172.958 174.900 0.229 0.000 1.278 216 G CA -0.358 44.729 45.100 -0.022 0.000 0.860 216 G HN 0.892 nan 8.290 nan 0.000 0.504 220 c N 1.687 120.286 118.600 -0.002 0.000 2.687 220 c HA 0.639 5.209 4.570 0.000 0.000 0.465 220 c C -0.024 174.057 174.090 -0.014 0.000 1.304 220 c CA -0.523 55.802 56.329 -0.006 0.000 1.620 220 c CB -2.175 40.340 42.510 0.008 0.000 2.212 220 c HN 0.561 nan 8.230 nan 0.000 0.616 221 Q N -0.190 119.580 119.800 -0.051 0.000 2.766 221 Q HA 0.195 4.535 4.340 0.000 0.000 0.240 221 Q C -3.054 172.893 176.000 -0.089 0.000 0.993 221 Q CA -1.195 54.569 55.803 -0.066 0.000 1.006 221 Q CB 0.576 29.269 28.738 -0.074 0.000 1.804 221 Q HN 0.016 nan 8.270 nan 0.000 0.464 222 P HA 0.050 nan 4.420 nan 0.000 0.262 222 P C -0.205 177.022 177.300 -0.123 0.000 1.182 222 P CA 0.767 63.818 63.100 -0.082 0.000 0.761 222 P CB 0.195 31.857 31.700 -0.062 0.000 0.795 223 N N 0.835 119.462 118.700 -0.121 0.000 2.713 223 N HA -0.220 4.520 4.740 0.000 0.000 0.251 223 N C -0.366 174.947 175.510 -0.329 0.000 1.117 223 N CA 0.270 53.223 53.050 -0.160 0.000 0.770 223 N CB -0.533 37.874 38.487 -0.134 0.000 1.137 223 N HN 0.409 nan 8.380 nan 0.000 0.566 224 R N -0.355 119.940 120.500 -0.342 0.000 2.674 224 R HA 0.248 4.588 4.340 0.000 0.000 0.270 224 R C -2.630 173.544 176.300 -0.209 0.000 1.492 224 R CA -1.145 54.586 56.100 -0.616 0.000 1.624 224 R CB 0.691 30.683 30.300 -0.513 0.000 1.307 224 R HN 0.191 nan 8.270 nan 0.000 0.683 225 P HA 0.022 nan 4.420 nan 0.000 0.270 225 P C 0.503 177.841 177.300 0.064 0.000 1.223 225 P CA -0.002 63.128 63.100 0.050 0.000 0.785 225 P CB 0.830 32.568 31.700 0.065 0.000 0.923 226 G N 2.189 110.999 108.800 0.016 0.000 2.380 226 G HA2 0.290 4.250 3.960 0.000 0.000 0.242 226 G HA3 0.290 4.250 3.960 0.000 0.000 0.242 226 G C -0.127 174.670 174.900 -0.173 0.000 1.298 226 G CA -0.328 44.705 45.100 -0.112 0.000 0.878 226 G HN 0.362 nan 8.290 nan 0.000 0.542 227 I N 2.108 122.367 120.570 -0.517 0.000 2.336 227 I HA 0.355 4.525 4.170 0.000 0.000 0.292 227 I C -0.643 175.197 176.117 -0.462 0.000 0.991 227 I CA -1.167 59.807 61.300 -0.543 0.000 1.227 227 I CB 0.929 38.192 38.000 -1.229 0.000 1.366 227 I HN 0.343 nan 8.210 nan 0.000 0.466 228 Y N 2.882 123.078 120.300 -0.174 0.000 2.524 228 Y HA 0.390 4.940 4.550 0.000 0.000 0.344 228 Y C 0.838 176.727 175.900 -0.018 0.000 1.012 228 Y CA -0.939 57.117 58.100 -0.075 0.000 1.068 228 Y CB 1.421 39.837 38.460 -0.074 0.000 1.249 228 Y HN 0.391 nan 8.280 nan 0.000 0.468 229 T N 3.115 117.772 114.554 0.171 0.000 2.814 229 T HA 0.154 4.504 4.350 0.000 0.000 0.297 229 T C 0.155 174.955 174.700 0.166 0.000 0.956 229 T CA -0.498 61.684 62.100 0.137 0.000 1.123 229 T CB 0.046 68.952 68.868 0.063 0.000 0.902 229 T HN 0.405 nan 8.240 nan 0.000 0.528 230 R N 3.590 124.199 120.500 0.183 0.000 2.296 230 R HA 0.183 4.523 4.340 0.000 0.000 0.323 230 R C 0.910 177.378 176.300 0.279 0.000 1.067 230 R CA -0.281 55.936 56.100 0.194 0.000 0.946 230 R CB 0.180 30.587 30.300 0.179 0.000 0.991 230 R HN 0.503 nan 8.270 nan 0.000 0.448 231 V N 3.558 123.604 119.914 0.220 0.000 2.358 231 V HA -0.256 3.864 4.120 0.000 0.000 0.246 231 V C 2.413 178.654 176.094 0.246 0.000 1.047 231 V CA 2.333 64.774 62.300 0.234 0.000 1.035 231 V CB -0.641 31.273 31.823 0.152 0.000 0.658 231 V HN 1.003 nan 8.190 nan 0.000 0.452 232 T N -1.629 113.064 114.554 0.232 0.000 2.699 232 T HA -0.358 3.992 4.350 0.000 0.000 0.268 232 T C 1.874 176.645 174.700 0.117 0.000 1.036 232 T CA 2.122 64.319 62.100 0.162 0.000 1.147 232 T CB -0.770 68.186 68.868 0.146 0.000 0.862 232 T HN 0.464 nan 8.240 nan 0.000 0.446 233 Y N 1.600 121.898 120.300 -0.003 0.000 2.315 233 Y HA -0.080 4.470 4.550 0.000 0.000 0.288 233 Y C 1.119 176.803 175.900 -0.359 0.000 1.154 233 Y CA 0.725 58.699 58.100 -0.210 0.000 1.229 233 Y CB -0.316 37.956 38.460 -0.314 0.000 0.980 233 Y HN 0.355 nan 8.280 nan 0.000 0.540 234 Y N -1.173 119.303 120.300 0.294 0.000 2.636 234 Y HA 0.180 4.730 4.550 0.000 0.000 0.260 234 Y C 1.545 177.544 175.900 0.166 0.000 1.177 234 Y CA -0.414 57.855 58.100 0.281 0.000 1.209 234 Y CB -0.156 38.499 38.460 0.326 0.000 1.166 234 Y HN 0.005 nan 8.280 nan 0.000 0.531 235 L N -0.265 121.023 121.223 0.108 0.000 2.013 235 L HA -0.279 4.061 4.340 0.000 0.000 0.212 235 L C 1.640 178.386 176.870 -0.206 0.000 1.073 235 L CA 1.536 56.300 54.840 -0.127 0.000 0.753 235 L CB -0.231 41.754 42.059 -0.123 0.000 0.890 235 L HN 0.280 nan 8.230 nan 0.000 0.432 236 D N -0.942 119.416 120.400 -0.071 0.000 2.123 236 D HA -0.248 4.392 4.640 0.000 0.000 0.196 236 D C 1.718 177.862 176.300 -0.261 0.000 0.992 236 D CA 1.262 55.177 54.000 -0.142 0.000 0.833 236 D CB -0.283 40.438 40.800 -0.132 0.000 0.954 236 D HN 0.469 nan 8.370 nan 0.000 0.455 237 W N 1.540 122.730 121.300 -0.184 0.000 2.381 237 W HA -0.045 4.615 4.660 0.000 0.000 0.301 237 W C 2.060 178.554 176.519 -0.042 0.000 1.205 237 W CA 0.898 58.181 57.345 -0.104 0.000 1.285 237 W CB -0.343 29.202 29.460 0.142 0.000 1.133 237 W HN -0.144 nan 8.180 nan 0.000 0.521 238 I N -0.516 120.052 120.570 -0.004 0.000 2.226 238 I HA -0.315 3.855 4.170 0.000 0.000 0.245 238 I C 1.832 177.767 176.117 -0.302 0.000 1.100 238 I CA 1.603 62.769 61.300 -0.223 0.000 1.374 238 I CB -0.809 37.117 38.000 -0.124 0.000 1.057 238 I HN 0.021 nan 8.210 nan 0.000 0.413 239 H N -1.283 117.647 119.070 -0.234 0.000 2.556 239 H HA -0.033 4.523 4.556 0.000 0.000 0.268 239 H C 1.580 176.728 175.328 -0.301 0.000 0.996 239 H CA 0.203 56.099 56.048 -0.253 0.000 1.157 239 H CB -0.034 29.627 29.762 -0.168 0.000 1.355 239 H HN 0.457 nan 8.280 nan 0.000 0.597 240 H N -1.344 117.469 119.070 -0.429 0.000 2.547 240 H HA -0.066 4.490 4.556 0.000 0.000 0.272 240 H C 0.727 175.477 175.328 -0.963 0.000 0.989 240 H CA 0.587 56.214 56.048 -0.702 0.000 1.214 240 H CB 0.592 29.775 29.762 -0.965 0.000 1.389 240 H HN 0.415 nan 8.280 nan 0.000 0.577 241 Y N -1.602 118.465 120.300 -0.389 0.000 2.784 241 Y HA 0.148 4.698 4.550 -0.000 0.000 0.267 241 Y C 0.653 176.033 175.900 -0.866 0.000 1.117 241 Y CA -0.247 57.485 58.100 -0.613 0.000 1.231 241 Y CB 0.543 38.475 38.460 -0.880 0.000 1.441 241 Y HN -0.227 nan 8.280 nan 0.000 0.469 242 V N 4.453 123.902 119.914 -0.775 0.000 2.389 242 V HA 0.215 4.335 4.120 0.000 0.000 0.264 242 V C -2.263 173.602 176.094 -0.382 0.000 1.049 242 V CA -1.977 59.812 62.300 -0.853 0.000 0.932 242 V CB 0.379 31.814 31.823 -0.647 0.000 1.011 242 V HN -0.028 nan 8.190 nan 0.000 0.475 243 P HA 0.064 nan 4.420 nan 0.000 0.264 243 P C -0.036 177.215 177.300 -0.082 0.000 1.183 243 P CA 0.172 63.182 63.100 -0.150 0.000 0.763 243 P CB 0.539 32.214 31.700 -0.040 0.000 0.807 244 K N 0.000 120.306 120.400 -0.157 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.163 56.287 -0.206 0.000 0.838 244 K CB 0.000 32.301 32.500 -0.332 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543