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 2anb_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLAD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 Q N 0.297 120.102 119.800 0.008 0.000 2.312 3 Q HA 0.572 4.912 4.340 -0.000 0.000 0.263 3 Q C 0.168 176.172 176.000 0.008 0.000 0.995 3 Q CA 0.375 56.184 55.803 0.011 0.000 0.853 3 Q CB 1.736 30.483 28.738 0.015 0.000 1.300 3 Q HN 0.915 nan 8.270 nan 0.000 0.448 4 G N 1.049 109.854 108.800 0.010 0.000 2.543 4 G HA2 0.511 4.471 3.960 -0.000 0.000 0.290 4 G HA3 0.511 4.471 3.960 -0.000 0.000 0.290 4 G C -0.885 173.995 174.900 -0.033 0.000 1.310 4 G CA -0.392 44.711 45.100 0.006 0.000 1.025 4 G HN 0.576 nan 8.290 nan 0.000 0.502 5 T N 0.210 114.718 114.554 -0.075 0.000 2.841 5 T HA 0.411 4.761 4.350 -0.000 0.000 0.283 5 T C -0.766 173.723 174.700 -0.352 0.000 1.000 5 T CA -0.405 61.559 62.100 -0.228 0.000 0.977 5 T CB 1.806 70.477 68.868 -0.328 0.000 0.979 5 T HN 0.220 nan 8.240 nan 0.000 0.446 6 L N 3.342 124.353 121.223 -0.353 0.000 2.305 6 L HA 0.412 4.752 4.340 -0.000 0.000 0.281 6 L C -1.178 175.386 176.870 -0.511 0.000 1.085 6 L CA -0.486 54.179 54.840 -0.293 0.000 0.813 6 L CB -0.058 41.916 42.059 -0.142 0.000 1.157 6 L HN 0.652 nan 8.230 nan 0.000 0.436 7 Y N 5.410 125.564 120.300 -0.243 0.000 2.575 7 Y HA 0.426 4.976 4.550 -0.000 0.000 0.326 7 Y C 0.086 175.934 175.900 -0.086 0.000 0.979 7 Y CA -0.682 57.240 58.100 -0.296 0.000 1.286 7 Y CB 0.777 38.707 38.460 -0.883 0.000 1.093 7 Y HN 0.409 nan 8.280 nan 0.000 0.501 8 I N 3.807 124.464 120.570 0.145 0.000 2.556 8 I HA 0.194 4.364 4.170 -0.000 0.000 0.284 8 I C -0.375 175.945 176.117 0.338 0.000 1.114 8 I CA -0.032 61.397 61.300 0.215 0.000 1.418 8 I CB 0.409 38.507 38.000 0.164 0.000 1.394 8 I HN 0.187 nan 8.210 nan 0.000 0.552 9 V N 5.325 125.431 119.914 0.319 0.000 2.569 9 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 9 V C -0.441 175.742 176.094 0.149 0.000 1.044 9 V CA -0.429 62.030 62.300 0.264 0.000 0.874 9 V CB 1.735 33.705 31.823 0.246 0.000 1.002 9 V HN 0.817 nan 8.190 nan 0.000 0.424 10 S N 2.415 118.117 115.700 0.004 0.000 2.599 10 S HA 1.009 5.479 4.470 -0.000 0.000 0.287 10 S C -0.419 173.725 174.600 -0.760 0.000 1.105 10 S CA -0.437 57.661 58.200 -0.170 0.000 0.899 10 S CB 2.297 65.579 63.200 0.137 0.000 1.100 10 S HN 1.424 nan 8.310 nan 0.000 0.482 11 A N 1.757 124.227 122.820 -0.584 0.000 2.590 11 A HA 0.766 5.086 4.320 -0.000 0.000 0.294 11 A C -3.291 174.215 177.584 -0.131 0.000 1.046 11 A CA -1.355 50.263 52.037 -0.698 0.000 0.684 11 A CB 0.460 19.191 19.000 -0.448 0.000 1.279 11 A HN 0.528 nan 8.150 nan 0.000 0.415 12 P HA 0.089 nan 4.420 nan 0.000 0.264 12 P C 0.337 177.685 177.300 0.080 0.000 1.183 12 P CA 0.524 63.726 63.100 0.169 0.000 0.763 12 P CB 0.615 32.412 31.700 0.161 0.000 0.807 13 S N 1.713 117.463 115.700 0.082 0.000 2.558 13 S HA 0.282 4.752 4.470 -0.000 0.000 0.293 13 S C 1.614 176.196 174.600 -0.031 0.000 1.292 13 S CA 1.321 59.511 58.200 -0.015 0.000 1.063 13 S CB -0.882 62.204 63.200 -0.190 0.000 0.831 13 S HN 0.882 nan 8.310 nan 0.000 0.499 14 G N 2.775 111.564 108.800 -0.019 0.000 2.195 14 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 14 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 14 G C 0.948 175.849 174.900 0.002 0.000 0.984 14 G CA 0.362 45.455 45.100 -0.013 0.000 0.633 14 G HN 1.288 nan 8.290 nan 0.000 0.525 15 A N 0.178 122.997 122.820 -0.002 0.000 2.121 15 A HA 0.465 4.785 4.320 -0.000 0.000 0.218 15 A C 2.719 180.315 177.584 0.019 0.000 1.154 15 A CA 2.271 54.307 52.037 -0.003 0.000 0.679 15 A CB -0.606 18.369 19.000 -0.040 0.000 0.795 15 A HN 2.564 nan 8.150 nan 0.000 0.458 16 G N -0.440 108.380 108.800 0.033 0.000 2.130 16 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 16 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 16 G C 0.845 175.782 174.900 0.062 0.000 0.999 16 G CA 0.941 46.096 45.100 0.091 0.000 0.686 16 G HN 0.821 nan 8.290 nan 0.000 0.515 17 K N 0.222 120.620 120.400 -0.003 0.000 2.025 17 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 17 K C 2.378 178.960 176.600 -0.029 0.000 1.049 17 K CA 1.882 58.143 56.287 -0.044 0.000 0.933 17 K CB -0.420 32.032 32.500 -0.080 0.000 0.714 17 K HN 0.289 nan 8.250 nan 0.000 0.438 18 S N 0.950 116.652 115.700 0.003 0.000 2.383 18 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 18 S C 2.044 176.656 174.600 0.020 0.000 1.026 18 S CA 1.417 59.620 58.200 0.005 0.000 0.981 18 S CB -0.160 63.066 63.200 0.043 0.000 0.818 18 S HN 0.347 nan 8.310 nan 0.000 0.472 19 S N 1.520 117.268 115.700 0.079 0.000 2.423 19 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 19 S C 1.726 176.467 174.600 0.235 0.000 1.014 19 S CA 0.598 58.888 58.200 0.150 0.000 0.965 19 S CB -0.312 62.997 63.200 0.181 0.000 0.785 19 S HN 0.333 nan 8.310 nan 0.000 0.495 20 L N 0.947 122.235 121.223 0.110 0.000 1.988 20 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 20 L C 2.128 178.892 176.870 -0.177 0.000 1.071 20 L CA 1.168 55.934 54.840 -0.124 0.000 0.744 20 L CB -0.525 41.376 42.059 -0.264 0.000 0.893 20 L HN 0.259 nan 8.230 nan 0.000 0.433 21 I N -0.421 120.013 120.570 -0.228 0.000 2.315 21 I HA -0.378 3.792 4.170 -0.000 0.000 0.251 21 I C 2.689 178.634 176.117 -0.286 0.000 1.125 21 I CA 1.456 62.521 61.300 -0.391 0.000 1.392 21 I CB -0.260 37.515 38.000 -0.375 0.000 1.065 21 I HN 0.439 nan 8.210 nan 0.000 0.424 22 Q N 0.729 120.442 119.800 -0.145 0.000 2.096 22 Q HA -0.145 4.195 4.340 -0.000 0.000 0.197 22 Q C 2.350 178.307 176.000 -0.073 0.000 0.964 22 Q CA 1.428 57.170 55.803 -0.100 0.000 0.838 22 Q CB -0.043 28.669 28.738 -0.044 0.000 0.906 22 Q HN 0.526 nan 8.270 nan 0.000 0.444 23 A N 0.918 123.726 122.820 -0.019 0.000 1.969 23 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 23 A C 1.937 179.485 177.584 -0.061 0.000 1.169 23 A CA 1.138 53.181 52.037 0.010 0.000 0.635 23 A CB -0.631 18.454 19.000 0.142 0.000 0.810 23 A HN 0.498 nan 8.150 nan 0.000 0.445 24 L N 0.051 121.193 121.223 -0.135 0.000 2.027 24 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 24 L C 2.081 178.867 176.870 -0.141 0.000 1.074 24 L CA 1.736 56.475 54.840 -0.169 0.000 0.745 24 L CB -0.980 40.911 42.059 -0.281 0.000 0.898 24 L HN 0.394 nan 8.230 nan 0.000 0.433 25 L N -0.731 120.398 121.223 -0.156 0.000 2.275 25 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 25 L C 2.409 179.226 176.870 -0.088 0.000 1.119 25 L CA 0.827 55.598 54.840 -0.116 0.000 0.790 25 L CB -0.614 41.374 42.059 -0.119 0.000 0.919 25 L HN 0.245 nan 8.230 nan 0.000 0.443 26 K N 0.168 120.522 120.400 -0.077 0.000 2.209 26 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 26 K C 1.657 178.224 176.600 -0.056 0.000 1.048 26 K CA 1.540 57.792 56.287 -0.058 0.000 0.940 26 K CB -0.157 32.319 32.500 -0.040 0.000 0.729 26 K HN 0.368 nan 8.250 nan 0.000 0.451 27 T N -2.744 111.773 114.554 -0.062 0.000 3.215 27 T HA 0.258 4.608 4.350 -0.000 0.000 0.271 27 T C -0.208 174.449 174.700 -0.072 0.000 1.012 27 T CA -0.581 61.485 62.100 -0.057 0.000 0.899 27 T CB 0.248 69.086 68.868 -0.049 0.000 1.089 27 T HN -0.157 nan 8.240 nan 0.000 0.552 28 Q N 2.361 122.107 119.800 -0.090 0.000 2.275 28 Q HA 0.461 4.801 4.340 -0.000 0.000 0.258 28 Q C -2.913 172.992 176.000 -0.159 0.000 0.960 28 Q CA -1.702 54.035 55.803 -0.110 0.000 0.801 28 Q CB 2.693 31.386 28.738 -0.075 0.000 1.302 28 Q HN 0.160 nan 8.270 nan 0.000 0.433 29 P HA 0.077 nan 4.420 nan 0.000 0.274 29 P C 0.297 177.405 177.300 -0.320 0.000 1.237 29 P CA -0.179 62.689 63.100 -0.386 0.000 0.793 29 P CB 1.041 32.247 31.700 -0.823 0.000 0.977 30 L N 0.978 122.086 121.223 -0.192 0.000 2.187 30 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 30 L C 2.379 179.251 176.870 0.002 0.000 1.100 30 L CA 1.532 56.334 54.840 -0.063 0.000 0.765 30 L CB -1.088 40.968 42.059 -0.005 0.000 0.904 30 L HN 0.494 nan 8.230 nan 0.000 0.437 31 Y N -2.400 117.913 120.300 0.022 0.000 2.561 31 Y HA 0.030 4.580 4.550 -0.000 0.000 0.291 31 Y C 1.562 177.478 175.900 0.026 0.000 1.141 31 Y CA 0.188 58.301 58.100 0.021 0.000 1.303 31 Y CB -0.639 37.829 38.460 0.013 0.000 1.015 31 Y HN 0.074 nan 8.280 nan 0.000 0.547 32 D N -0.341 120.080 120.400 0.034 0.000 2.463 32 D HA 0.162 4.802 4.640 -0.000 0.000 0.237 32 D C -0.100 176.238 176.300 0.064 0.000 1.013 32 D CA 1.087 55.134 54.000 0.078 0.000 0.910 32 D CB 0.572 41.366 40.800 -0.010 0.000 1.080 32 D HN 0.225 nan 8.370 nan 0.000 0.498 33 T N 0.290 114.861 114.554 0.028 0.000 2.993 33 T HA 0.562 4.912 4.350 -0.000 0.000 0.312 33 T C -0.730 174.016 174.700 0.076 0.000 1.115 33 T CA -0.707 61.446 62.100 0.088 0.000 1.027 33 T CB 3.006 71.936 68.868 0.102 0.000 1.116 33 T HN -0.216 nan 8.240 nan 0.000 0.464 34 Q N 0.519 120.397 119.800 0.129 0.000 2.565 34 Q HA 0.789 5.129 4.340 -0.000 0.000 0.294 34 Q C -1.675 174.415 176.000 0.151 0.000 1.005 34 Q CA -0.944 54.916 55.803 0.095 0.000 0.771 34 Q CB 3.240 32.020 28.738 0.069 0.000 1.486 34 Q HN 0.479 nan 8.270 nan 0.000 0.422 35 V N 0.263 120.228 119.914 0.085 0.000 2.769 35 V HA 0.578 4.698 4.120 -0.000 0.000 0.312 35 V C -0.822 175.298 176.094 0.044 0.000 1.061 35 V CA -0.288 62.067 62.300 0.093 0.000 0.931 35 V CB 2.105 33.935 31.823 0.013 0.000 1.010 35 V HN 0.785 nan 8.190 nan 0.000 0.433 36 S N 4.417 120.155 115.700 0.064 0.000 2.548 36 S HA 0.498 4.968 4.470 -0.000 0.000 0.277 36 S C -0.553 174.032 174.600 -0.025 0.000 1.315 36 S CA -0.383 57.848 58.200 0.052 0.000 1.050 36 S CB 0.884 64.139 63.200 0.092 0.000 0.918 36 S HN 0.755 nan 8.310 nan 0.000 0.497 37 V N 5.459 125.348 119.914 -0.042 0.000 2.370 37 V HA 0.350 4.470 4.120 -0.000 0.000 0.279 37 V C 0.421 176.488 176.094 -0.044 0.000 1.029 37 V CA -0.472 61.697 62.300 -0.217 0.000 0.870 37 V CB 1.292 32.837 31.823 -0.463 0.000 0.984 37 V HN 0.960 nan 8.190 nan 0.000 0.451 38 S N 3.212 118.870 115.700 -0.071 0.000 2.632 38 S HA 0.498 4.968 4.470 -0.000 0.000 0.271 38 S C -0.394 174.417 174.600 0.351 0.000 1.260 38 S CA -0.436 57.912 58.200 0.246 0.000 1.010 38 S CB 0.587 63.985 63.200 0.329 0.000 0.965 38 S HN 0.784 nan 8.310 nan 0.000 0.534 39 H N 0.332 119.686 119.070 0.473 0.000 2.482 39 H HA 0.672 5.228 4.556 -0.000 0.000 0.344 39 H C 0.371 175.959 175.328 0.433 0.000 1.151 39 H CA 0.144 56.470 56.048 0.464 0.000 1.300 39 H CB 1.491 31.541 29.762 0.478 0.000 1.494 39 H HN 0.509 nan 8.280 nan 0.000 0.542 40 T N -0.424 114.362 114.554 0.386 0.000 2.977 40 T HA 0.143 4.493 4.350 -0.000 0.000 0.345 40 T C 0.913 175.654 174.700 0.069 0.000 1.562 40 T CA -0.091 62.030 62.100 0.034 0.000 1.090 40 T CB 0.620 69.197 68.868 -0.486 0.000 1.383 40 T HN 0.775 nan 8.240 nan 0.000 0.484 41 T N 1.029 115.525 114.554 -0.097 0.000 2.978 41 T HA 0.101 4.451 4.350 -0.000 0.000 0.262 41 T C 1.123 175.832 174.700 0.015 0.000 1.063 41 T CA 0.399 62.511 62.100 0.021 0.000 1.140 41 T CB -0.342 68.526 68.868 0.000 0.000 0.886 41 T HN 0.843 nan 8.240 nan 0.000 0.470 42 R N 1.803 122.229 120.500 -0.123 0.000 2.758 42 R HA 0.040 4.380 4.340 -0.000 0.000 0.263 42 R C -0.365 175.937 176.300 0.003 0.000 1.010 42 R CA -0.186 55.873 56.100 -0.068 0.000 1.114 42 R CB 0.148 30.379 30.300 -0.116 0.000 0.985 42 R HN 0.134 nan 8.270 nan 0.000 0.439 43 Q N 2.949 122.710 119.800 -0.065 0.000 2.314 43 Q HA 0.206 4.545 4.340 -0.000 0.000 0.258 43 Q C -2.013 173.790 176.000 -0.330 0.000 0.954 43 Q CA -2.102 53.593 55.803 -0.180 0.000 0.890 43 Q CB 0.805 29.471 28.738 -0.120 0.000 1.210 43 Q HN 0.579 nan 8.270 nan 0.000 0.410 44 P HA 0.009 nan 4.420 nan 0.000 0.262 44 P C -0.098 177.037 177.300 -0.274 0.000 1.199 44 P CA 0.284 62.946 63.100 -0.730 0.000 0.763 44 P CB 0.527 31.661 31.700 -0.943 0.000 0.790 45 R N 4.147 124.565 120.500 -0.135 0.000 2.863 45 R HA 0.166 4.506 4.340 -0.000 0.000 0.273 45 R C -1.871 174.380 176.300 -0.081 0.000 1.057 45 R CA -1.184 54.867 56.100 -0.081 0.000 1.191 45 R CB -1.030 29.244 30.300 -0.043 0.000 1.104 45 R HN 0.384 nan 8.270 nan 0.000 0.519 46 P HA 0.036 nan 4.420 nan 0.000 0.271 46 P C -0.110 177.165 177.300 -0.042 0.000 1.216 46 P CA 0.322 63.394 63.100 -0.047 0.000 0.776 46 P CB 0.569 32.248 31.700 -0.036 0.000 0.881 47 G N 1.079 109.864 108.800 -0.024 0.000 2.338 47 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.296 47 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.296 47 G C -0.184 174.703 174.900 -0.022 0.000 1.040 47 G CA -0.019 45.077 45.100 -0.007 0.000 1.004 47 G HN 0.648 nan 8.290 nan 0.000 0.509 48 E N -0.710 119.482 120.200 -0.013 0.000 2.255 48 E HA 0.470 4.820 4.350 -0.000 0.000 0.256 48 E C -0.182 176.518 176.600 0.167 0.000 0.887 48 E CA -0.740 55.658 56.400 -0.003 0.000 0.782 48 E CB 2.071 31.742 29.700 -0.050 0.000 1.214 48 E HN 0.218 nan 8.360 nan 0.000 0.417 49 V N 4.128 124.201 119.914 0.266 0.000 2.785 49 V HA 0.148 4.268 4.120 -0.000 0.000 0.300 49 V C 0.071 176.376 176.094 0.353 0.000 1.062 49 V CA -0.375 62.082 62.300 0.261 0.000 1.029 49 V CB 1.387 33.327 31.823 0.195 0.000 1.024 49 V HN 0.739 nan 8.190 nan 0.000 0.477 50 H N 3.663 122.896 119.070 0.272 0.000 2.815 50 H HA 0.227 4.783 4.556 -0.000 0.000 0.350 50 H C 1.129 176.534 175.328 0.129 0.000 1.080 50 H CA 1.292 57.516 56.048 0.293 0.000 1.433 50 H CB 1.043 30.976 29.762 0.286 0.000 1.432 50 H HN 1.096 nan 8.280 nan 0.000 0.592 51 G N 3.799 112.372 108.800 -0.378 0.000 2.184 51 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 51 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 51 G C 0.814 175.485 174.900 -0.381 0.000 0.975 51 G CA 0.777 45.661 45.100 -0.360 0.000 0.642 51 G HN 0.677 nan 8.290 nan 0.000 0.536 52 E N -1.174 118.852 120.200 -0.289 0.000 2.538 52 E HA 0.151 4.501 4.350 -0.000 0.000 0.188 52 E C 1.901 178.258 176.600 -0.405 0.000 1.014 52 E CA 0.294 56.519 56.400 -0.291 0.000 1.140 52 E CB 0.246 29.835 29.700 -0.186 0.000 1.262 52 E HN 0.532 nan 8.360 nan 0.000 0.488 53 H N -1.391 117.547 119.070 -0.218 0.000 2.357 53 H HA 0.085 4.641 4.556 -0.000 0.000 0.301 53 H C -0.082 174.874 175.328 -0.621 0.000 1.082 53 H CA 1.523 57.410 56.048 -0.268 0.000 1.342 53 H CB 0.200 29.980 29.762 0.030 0.000 1.389 53 H HN 0.078 nan 8.280 nan 0.000 0.511 54 Y N -2.387 117.653 120.300 -0.433 0.000 2.705 54 Y HA 0.316 4.866 4.550 -0.000 0.000 0.332 54 Y C -1.385 173.846 175.900 -1.115 0.000 1.221 54 Y CA -1.429 56.217 58.100 -0.757 0.000 1.059 54 Y CB 1.359 39.243 38.460 -0.960 0.000 1.298 54 Y HN -0.195 nan 8.280 nan 0.000 0.459 55 F N 1.941 121.540 119.950 -0.585 0.000 2.375 55 F HA 0.457 4.984 4.527 -0.000 0.000 0.361 55 F C -0.966 174.583 175.800 -0.418 0.000 1.117 55 F CA -0.579 56.996 58.000 -0.709 0.000 1.037 55 F CB 0.614 39.093 39.000 -0.868 0.000 1.192 55 F HN 0.154 nan 8.300 nan 0.000 0.452 56 F N 4.122 124.179 119.950 0.179 0.000 2.411 56 F HA 0.544 5.071 4.527 -0.000 0.000 0.355 56 F C 0.107 176.115 175.800 0.346 0.000 1.117 56 F CA -0.894 57.268 58.000 0.271 0.000 1.139 56 F CB 1.154 40.303 39.000 0.248 0.000 1.120 56 F HN 0.177 nan 8.300 nan 0.000 0.493 57 V N 0.580 120.770 119.914 0.461 0.000 3.007 57 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 57 V C -0.525 175.738 176.094 0.283 0.000 1.120 57 V CA -1.235 61.283 62.300 0.364 0.000 0.980 57 V CB 1.739 33.795 31.823 0.389 0.000 1.033 57 V HN 0.554 nan 8.190 nan 0.000 0.429 58 N N 1.036 119.862 118.700 0.210 0.000 2.416 58 N HA 0.126 4.866 4.740 -0.000 0.000 0.246 58 N C 0.904 176.523 175.510 0.182 0.000 1.260 58 N CA 0.594 53.746 53.050 0.170 0.000 0.897 58 N CB 0.081 38.644 38.487 0.125 0.000 1.110 58 N HN 1.121 nan 8.380 nan 0.000 0.439 59 H N 0.599 119.708 119.070 0.065 0.000 2.390 59 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 59 H C 0.717 176.062 175.328 0.028 0.000 1.106 59 H CA 1.985 58.042 56.048 0.015 0.000 1.297 59 H CB 0.231 29.985 29.762 -0.013 0.000 1.375 59 H HN 0.534 nan 8.280 nan 0.000 0.509 60 D N 0.309 120.742 120.400 0.054 0.000 2.088 60 D HA -0.158 4.482 4.640 -0.000 0.000 0.191 60 D C 2.121 178.408 176.300 -0.022 0.000 0.992 60 D CA 1.672 55.670 54.000 -0.003 0.000 0.831 60 D CB -0.382 40.445 40.800 0.044 0.000 0.973 60 D HN 0.531 nan 8.370 nan 0.000 0.447 61 E N -0.880 119.341 120.200 0.035 0.000 2.147 61 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 61 E C 1.856 178.462 176.600 0.009 0.000 1.005 61 E CA 0.811 57.229 56.400 0.029 0.000 0.810 61 E CB -0.183 29.568 29.700 0.086 0.000 0.736 61 E HN 0.242 nan 8.360 nan 0.000 0.460 62 F N 1.170 121.062 119.950 -0.096 0.000 2.149 62 F HA -0.043 4.484 4.527 -0.000 0.000 0.294 62 F C 2.043 177.719 175.800 -0.207 0.000 1.095 62 F CA 1.182 59.125 58.000 -0.095 0.000 1.276 62 F CB 0.057 38.991 39.000 -0.110 0.000 1.023 62 F HN -0.232 nan 8.300 nan 0.000 0.480 63 K N 0.344 120.706 120.400 -0.062 0.000 2.218 63 K HA -0.247 4.073 4.320 -0.000 0.000 0.205 63 K C 2.142 178.668 176.600 -0.123 0.000 1.046 63 K CA 1.616 57.800 56.287 -0.171 0.000 0.933 63 K CB -0.297 32.029 32.500 -0.289 0.000 0.728 63 K HN 0.413 nan 8.250 nan 0.000 0.454 64 E N 0.573 120.697 120.200 -0.127 0.000 2.122 64 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 64 E C 1.849 178.321 176.600 -0.213 0.000 0.977 64 E CA 0.606 56.922 56.400 -0.140 0.000 0.820 64 E CB -0.034 29.597 29.700 -0.114 0.000 0.770 64 E HN 0.278 nan 8.360 nan 0.000 0.462 65 M N 0.403 119.821 119.600 -0.304 0.000 2.117 65 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 65 M C 2.204 178.233 176.300 -0.452 0.000 1.065 65 M CA 1.017 56.004 55.300 -0.522 0.000 1.114 65 M CB -0.211 31.884 32.600 -0.843 0.000 1.361 65 M HN 0.106 nan 8.290 nan 0.000 0.408 66 I N -0.370 120.042 120.570 -0.263 0.000 2.248 66 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 66 I C 2.572 178.600 176.117 -0.147 0.000 1.107 66 I CA 1.446 62.633 61.300 -0.189 0.000 1.373 66 I CB -1.552 36.361 38.000 -0.145 0.000 1.055 66 I HN 0.254 nan 8.210 nan 0.000 0.418 67 S N 0.031 115.646 115.700 -0.143 0.000 2.345 67 S HA -0.089 4.381 4.470 -0.000 0.000 0.219 67 S C 2.004 176.532 174.600 -0.119 0.000 1.031 67 S CA 0.827 58.964 58.200 -0.105 0.000 0.984 67 S CB -0.069 63.075 63.200 -0.093 0.000 0.874 67 S HN 0.299 nan 8.310 nan 0.000 0.451 68 R N 0.836 121.236 120.500 -0.165 0.000 2.357 68 R HA -0.010 4.330 4.340 -0.000 0.000 0.202 68 R C 0.110 176.297 176.300 -0.187 0.000 1.047 68 R CA 0.745 56.742 56.100 -0.171 0.000 1.034 68 R CB -0.156 30.021 30.300 -0.204 0.000 0.875 68 R HN 0.314 nan 8.270 nan 0.000 0.473 69 D N -2.184 118.102 120.400 -0.189 0.000 2.870 69 D HA -0.216 4.424 4.640 -0.000 0.000 0.228 69 D C 0.555 176.720 176.300 -0.224 0.000 1.147 69 D CA 0.813 54.721 54.000 -0.154 0.000 0.757 69 D CB -1.076 39.674 40.800 -0.085 0.000 1.091 69 D HN 0.355 nan 8.370 nan 0.000 0.429 70 A N -0.806 121.752 122.820 -0.436 0.000 2.121 70 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 70 A C 0.702 177.982 177.584 -0.507 0.000 1.154 70 A CA 0.571 52.278 52.037 -0.551 0.000 0.679 70 A CB -0.135 18.378 19.000 -0.812 0.000 0.795 70 A HN 0.246 nan 8.150 nan 0.000 0.458 71 F N -1.331 118.541 119.950 -0.131 0.000 2.408 71 F HA 0.430 4.957 4.527 -0.000 0.000 0.344 71 F C 0.931 176.740 175.800 0.014 0.000 1.112 71 F CA -1.260 56.710 58.000 -0.050 0.000 1.096 71 F CB 1.248 40.236 39.000 -0.019 0.000 1.129 71 F HN -0.017 nan 8.300 nan 0.000 0.486 72 L N 1.609 122.973 121.223 0.236 0.000 2.046 72 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 72 L C 0.445 177.415 176.870 0.166 0.000 1.077 72 L CA 1.832 56.763 54.840 0.153 0.000 0.747 72 L CB -0.415 41.713 42.059 0.115 0.000 0.896 72 L HN 0.763 nan 8.230 nan 0.000 0.432 73 E N -1.403 118.919 120.200 0.203 0.000 2.390 73 E HA 0.445 4.795 4.350 -0.000 0.000 0.277 73 E C -0.914 175.774 176.600 0.145 0.000 0.939 73 E CA -0.844 55.644 56.400 0.146 0.000 0.769 73 E CB 1.035 30.765 29.700 0.049 0.000 1.251 73 E HN 0.258 nan 8.360 nan 0.000 0.450 74 H N -0.094 118.960 119.070 -0.027 0.000 3.037 74 H HA 0.910 5.466 4.556 -0.000 0.000 0.355 74 H C -1.693 173.623 175.328 -0.020 0.000 1.263 74 H CA -0.652 55.352 56.048 -0.073 0.000 1.129 74 H CB 1.119 30.802 29.762 -0.132 0.000 1.861 74 H HN 1.102 nan 8.280 nan 0.000 0.546 75 A N 1.226 123.977 122.820 -0.115 0.000 2.566 75 A HA 0.413 4.733 4.320 -0.000 0.000 0.290 75 A C -1.433 175.964 177.584 -0.312 0.000 1.071 75 A CA -0.638 51.222 52.037 -0.295 0.000 0.658 75 A CB 1.705 20.482 19.000 -0.372 0.000 1.285 75 A HN 0.776 nan 8.150 nan 0.000 0.427 76 E N 0.237 120.164 120.200 -0.456 0.000 2.109 76 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 76 E C -0.867 175.520 176.600 -0.356 0.000 0.954 76 E CA -0.507 55.583 56.400 -0.516 0.000 0.779 76 E CB 1.203 30.558 29.700 -0.575 0.000 1.093 76 E HN 1.237 nan 8.360 nan 0.000 0.401 77 V N 2.254 122.019 119.914 -0.247 0.000 2.638 77 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 77 V C -0.235 175.758 176.094 -0.167 0.000 1.052 77 V CA -0.816 61.242 62.300 -0.404 0.000 0.885 77 V CB 0.535 31.994 31.823 -0.607 0.000 0.999 77 V HN 0.924 nan 8.190 nan 0.000 0.424 78 F N 3.503 123.474 119.950 0.035 0.000 3.027 78 F HA -0.100 4.427 4.527 -0.000 0.000 0.276 78 F C 1.732 177.564 175.800 0.054 0.000 0.967 78 F CA 1.012 59.045 58.000 0.055 0.000 0.929 78 F CB -1.369 37.672 39.000 0.067 0.000 0.873 78 F HN 1.616 nan 8.300 nan 0.000 0.787 79 G N -0.236 108.635 108.800 0.119 0.000 2.162 79 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 79 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 79 G C -0.187 174.731 174.900 0.029 0.000 0.976 79 G CA 0.464 45.601 45.100 0.061 0.000 0.655 79 G HN 0.657 nan 8.290 nan 0.000 0.533 80 N N -1.895 116.821 118.700 0.027 0.000 2.571 80 N HA 0.662 5.402 4.740 -0.000 0.000 0.273 80 N C -1.235 174.165 175.510 -0.183 0.000 1.340 80 N CA -0.836 52.182 53.050 -0.053 0.000 0.789 80 N CB 1.204 39.620 38.487 -0.118 0.000 1.514 80 N HN 0.084 nan 8.380 nan 0.000 0.499 81 Y N 0.695 120.765 120.300 -0.383 0.000 2.323 81 Y HA 0.452 5.002 4.550 -0.000 0.000 0.331 81 Y C -0.818 174.703 175.900 -0.631 0.000 1.092 81 Y CA 0.120 57.869 58.100 -0.584 0.000 1.150 81 Y CB 0.696 38.406 38.460 -1.250 0.000 1.200 81 Y HN 0.394 nan 8.280 nan 0.000 0.472 82 Y N 0.286 120.545 120.300 -0.068 0.000 2.581 82 Y HA 0.782 5.332 4.550 -0.000 0.000 0.345 82 Y C 0.220 176.247 175.900 0.212 0.000 1.036 82 Y CA -1.523 56.676 58.100 0.165 0.000 1.042 82 Y CB 2.508 41.033 38.460 0.109 0.000 1.289 82 Y HN 0.636 nan 8.280 nan 0.000 0.471 83 G N -0.141 108.843 108.800 0.306 0.000 2.720 83 G HA2 0.522 4.481 3.960 -0.000 0.000 0.295 83 G HA3 0.522 4.481 3.960 -0.000 0.000 0.295 83 G C -1.737 173.252 174.900 0.148 0.000 1.437 83 G CA -0.876 44.098 45.100 -0.211 0.000 0.886 83 G HN 0.385 nan 8.290 nan 0.000 0.509 84 T N 1.654 116.337 114.554 0.215 0.000 2.772 84 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 84 T C 0.374 175.352 174.700 0.464 0.000 0.994 84 T CA -0.287 62.011 62.100 0.330 0.000 0.951 84 T CB 0.951 69.940 68.868 0.203 0.000 0.933 84 T HN 0.614 nan 8.240 nan 0.000 0.447 85 S N 3.351 119.310 115.700 0.431 0.000 2.528 85 S HA 0.251 4.721 4.470 -0.000 0.000 0.277 85 S C 1.446 176.122 174.600 0.126 0.000 1.297 85 S CA -0.956 57.376 58.200 0.221 0.000 1.052 85 S CB 1.570 64.829 63.200 0.098 0.000 0.917 85 S HN 0.670 nan 8.310 nan 0.000 0.492 86 R N 1.806 122.334 120.500 0.047 0.000 2.097 86 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 86 R C 2.251 178.560 176.300 0.015 0.000 1.135 86 R CA 1.987 58.103 56.100 0.027 0.000 0.934 86 R CB -0.331 29.960 30.300 -0.014 0.000 0.846 86 R HN 0.889 nan 8.270 nan 0.000 0.431 87 E N -0.478 119.712 120.200 -0.017 0.000 2.048 87 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 87 E C 1.838 178.449 176.600 0.019 0.000 1.021 87 E CA 1.677 58.068 56.400 -0.014 0.000 0.825 87 E CB -0.165 29.512 29.700 -0.040 0.000 0.756 87 E HN 0.457 nan 8.360 nan 0.000 0.454 88 A N 1.390 124.237 122.820 0.045 0.000 1.849 88 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 88 A C 2.163 179.785 177.584 0.064 0.000 1.202 88 A CA 1.893 53.972 52.037 0.070 0.000 0.629 88 A CB -0.874 18.198 19.000 0.119 0.000 0.834 88 A HN 0.344 nan 8.150 nan 0.000 0.447 89 I N 0.273 120.886 120.570 0.071 0.000 2.087 89 I HA -0.289 3.880 4.170 -0.000 0.000 0.240 89 I C 2.487 178.628 176.117 0.040 0.000 1.054 89 I CA 2.027 63.363 61.300 0.060 0.000 1.311 89 I CB -1.686 36.352 38.000 0.063 0.000 1.024 89 I HN 0.475 nan 8.210 nan 0.000 0.402 90 E N 0.394 120.612 120.200 0.031 0.000 2.118 90 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 90 E C 2.120 178.732 176.600 0.020 0.000 0.992 90 E CA 1.065 57.477 56.400 0.019 0.000 0.804 90 E CB -0.214 29.492 29.700 0.011 0.000 0.741 90 E HN 0.638 nan 8.360 nan 0.000 0.458 91 Q N 0.444 120.258 119.800 0.023 0.000 1.975 91 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 91 Q C 2.518 178.535 176.000 0.029 0.000 0.990 91 Q CA 1.627 57.444 55.803 0.024 0.000 0.845 91 Q CB -0.273 28.480 28.738 0.026 0.000 0.913 91 Q HN 0.152 nan 8.270 nan 0.000 0.420 92 V N 1.470 121.406 119.914 0.038 0.000 2.380 92 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 92 V C 2.271 178.388 176.094 0.040 0.000 1.063 92 V CA 1.579 63.905 62.300 0.044 0.000 1.055 92 V CB -0.599 31.256 31.823 0.053 0.000 0.657 92 V HN 0.326 nan 8.190 nan 0.000 0.455 93 L N -0.056 121.186 121.223 0.032 0.000 2.156 93 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 93 L C 2.711 179.593 176.870 0.021 0.000 1.095 93 L CA 1.152 56.007 54.840 0.024 0.000 0.770 93 L CB -0.750 41.317 42.059 0.014 0.000 0.914 93 L HN 0.352 nan 8.230 nan 0.000 0.439 94 A N 0.078 122.910 122.820 0.020 0.000 2.032 94 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 94 A C 2.169 179.764 177.584 0.018 0.000 1.165 94 A CA 2.160 54.207 52.037 0.017 0.000 0.645 94 A CB -0.847 18.161 19.000 0.014 0.000 0.807 94 A HN 0.510 nan 8.150 nan 0.000 0.453 95 T N -4.638 109.932 114.554 0.025 0.000 3.188 95 T HA 0.426 4.776 4.350 -0.000 0.000 0.250 95 T C 1.268 175.990 174.700 0.035 0.000 1.077 95 T CA 0.943 63.060 62.100 0.029 0.000 0.967 95 T CB -0.095 68.795 68.868 0.037 0.000 1.006 95 T HN 1.682 nan 8.240 nan 0.000 0.552 96 G N 0.591 109.411 108.800 0.033 0.000 2.179 96 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 96 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 96 G C 0.066 175.002 174.900 0.059 0.000 0.977 96 G CA 0.012 45.134 45.100 0.038 0.000 0.641 96 G HN 0.692 nan 8.290 nan 0.000 0.533 97 V N 1.812 121.766 119.914 0.067 0.000 2.498 97 V HA 0.362 4.482 4.120 -0.000 0.000 0.279 97 V C 0.229 176.368 176.094 0.075 0.000 1.048 97 V CA -0.706 61.644 62.300 0.084 0.000 0.967 97 V CB 1.451 33.324 31.823 0.084 0.000 0.988 97 V HN 0.261 nan 8.190 nan 0.000 0.473 98 D N 3.476 123.935 120.400 0.098 0.000 2.350 98 D HA 0.330 4.969 4.640 -0.000 0.000 0.249 98 D C -0.290 176.077 176.300 0.112 0.000 1.119 98 D CA 0.154 54.221 54.000 0.110 0.000 0.886 98 D CB 1.712 42.635 40.800 0.204 0.000 1.195 98 D HN 0.227 nan 8.370 nan 0.000 0.437 99 V N 3.239 123.193 119.914 0.066 0.000 2.495 99 V HA 0.339 4.459 4.120 -0.000 0.000 0.298 99 V C -0.292 175.842 176.094 0.067 0.000 1.031 99 V CA -0.786 61.570 62.300 0.094 0.000 0.871 99 V CB 1.271 33.136 31.823 0.069 0.000 0.988 99 V HN 0.343 nan 8.190 nan 0.000 0.432 100 F N 4.579 124.598 119.950 0.115 0.000 2.404 100 F HA 0.577 5.104 4.527 -0.000 0.000 0.339 100 F C 0.119 175.966 175.800 0.078 0.000 1.105 100 F CA -0.392 57.680 58.000 0.120 0.000 1.087 100 F CB 1.352 40.389 39.000 0.061 0.000 1.143 100 F HN 0.176 nan 8.300 nan 0.000 0.491 101 L N 3.650 125.030 121.223 0.262 0.000 2.316 101 L HA 0.280 4.620 4.340 -0.000 0.000 0.280 101 L C -0.768 176.212 176.870 0.183 0.000 1.006 101 L CA -0.719 54.227 54.840 0.177 0.000 0.836 101 L CB 1.329 43.464 42.059 0.125 0.000 1.221 101 L HN 0.462 nan 8.230 nan 0.000 0.418 102 D N 6.112 126.586 120.400 0.124 0.000 2.494 102 D HA 0.406 5.045 4.640 -0.000 0.000 0.217 102 D C -0.470 175.870 176.300 0.066 0.000 1.153 102 D CA -0.070 53.980 54.000 0.084 0.000 0.954 102 D CB 0.218 41.032 40.800 0.025 0.000 1.034 102 D HN 0.443 nan 8.370 nan 0.000 0.518 103 I N -0.563 120.056 120.570 0.081 0.000 3.174 103 I HA 0.552 4.722 4.170 -0.000 0.000 0.313 103 I C -0.197 175.953 176.117 0.056 0.000 1.155 103 I CA -1.077 60.249 61.300 0.044 0.000 0.977 103 I CB 2.086 40.117 38.000 0.051 0.000 1.248 103 I HN -0.017 nan 8.210 nan 0.000 0.453 104 D N 2.705 123.090 120.400 -0.025 0.000 2.478 104 D HA 0.030 4.670 4.640 -0.000 0.000 0.269 104 D C 0.923 177.272 176.300 0.081 0.000 1.232 104 D CA -0.467 53.528 54.000 -0.009 0.000 1.059 104 D CB 0.721 41.379 40.800 -0.237 0.000 1.104 104 D HN 0.939 nan 8.370 nan 0.000 0.566 105 W N -0.074 121.300 121.300 0.123 0.000 2.388 105 W HA -0.122 4.538 4.660 0.000 0.000 0.294 105 W C 1.654 178.132 176.519 -0.068 0.000 1.212 105 W CA 0.462 57.880 57.345 0.122 0.000 1.271 105 W CB -1.046 28.436 29.460 0.037 0.000 1.126 105 W HN 0.368 nan 8.180 nan 0.000 0.535 106 Q N 0.966 120.214 119.800 -0.920 0.000 2.030 106 Q HA -0.102 4.237 4.340 -0.000 0.000 0.204 106 Q C 2.800 178.583 176.000 -0.362 0.000 0.986 106 Q CA 2.201 57.503 55.803 -0.836 0.000 0.843 106 Q CB -0.912 27.184 28.738 -1.070 0.000 0.904 106 Q HN 0.447 nan 8.270 nan 0.000 0.420 107 G N 0.795 109.425 108.800 -0.283 0.000 2.440 107 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 107 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 107 G C 1.517 176.378 174.900 -0.064 0.000 1.154 107 G CA 0.955 45.973 45.100 -0.136 0.000 0.767 107 G HN 0.432 nan 8.290 nan 0.000 0.552 108 A N 0.141 122.947 122.820 -0.022 0.000 1.933 108 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 108 A C 2.307 179.846 177.584 -0.075 0.000 1.175 108 A CA 1.959 53.982 52.037 -0.023 0.000 0.628 108 A CB -0.410 18.592 19.000 0.003 0.000 0.814 108 A HN 0.455 nan 8.150 nan 0.000 0.444 109 Q N -1.058 118.705 119.800 -0.062 0.000 2.167 109 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 109 Q C 2.312 178.278 176.000 -0.057 0.000 0.970 109 Q CA 1.511 57.281 55.803 -0.055 0.000 0.855 109 Q CB -0.099 28.630 28.738 -0.014 0.000 0.911 109 Q HN 0.795 nan 8.270 nan 0.000 0.438 110 Q N -0.079 119.682 119.800 -0.065 0.000 2.016 110 Q HA -0.141 4.198 4.340 -0.000 0.000 0.200 110 Q C 1.991 177.971 176.000 -0.034 0.000 0.978 110 Q CA 0.985 56.758 55.803 -0.049 0.000 0.833 110 Q CB 0.098 28.803 28.738 -0.056 0.000 0.895 110 Q HN 0.333 nan 8.270 nan 0.000 0.427 111 I N 0.553 121.104 120.570 -0.032 0.000 2.361 111 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 111 I C 2.113 178.203 176.117 -0.045 0.000 1.133 111 I CA 1.389 62.674 61.300 -0.025 0.000 1.413 111 I CB -0.810 37.181 38.000 -0.014 0.000 1.073 111 I HN 0.240 nan 8.210 nan 0.000 0.424 112 R N 0.482 120.946 120.500 -0.060 0.000 2.092 112 R HA -0.165 4.175 4.340 -0.000 0.000 0.231 112 R C 2.286 178.547 176.300 -0.065 0.000 1.119 112 R CA 1.211 57.268 56.100 -0.071 0.000 0.970 112 R CB -0.087 30.160 30.300 -0.088 0.000 0.864 112 R HN 0.542 nan 8.270 nan 0.000 0.440 113 Q N 0.107 119.875 119.800 -0.053 0.000 2.049 113 Q HA -0.123 4.217 4.340 -0.000 0.000 0.198 113 Q C 1.915 177.883 176.000 -0.052 0.000 0.971 113 Q CA 1.249 57.023 55.803 -0.048 0.000 0.833 113 Q CB -0.035 28.682 28.738 -0.035 0.000 0.896 113 Q HN 0.169 nan 8.270 nan 0.000 0.434 114 K N -0.277 120.097 120.400 -0.043 0.000 2.097 114 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 114 K C 0.522 177.086 176.600 -0.060 0.000 1.050 114 K CA 0.810 57.074 56.287 -0.038 0.000 0.938 114 K CB 0.388 32.879 32.500 -0.017 0.000 0.718 114 K HN 0.116 nan 8.250 nan 0.000 0.442 115 M N 0.564 120.121 119.600 -0.072 0.000 1.949 115 M HA 0.174 4.654 4.480 -0.000 0.000 0.234 115 M C -2.367 173.861 176.300 -0.121 0.000 0.855 115 M CA -1.334 53.910 55.300 -0.093 0.000 0.800 115 M CB 1.539 34.104 32.600 -0.059 0.000 1.697 115 M HN -0.155 nan 8.290 nan 0.000 0.357 116 P HA -0.069 nan 4.420 nan 0.000 0.226 116 P C 0.841 178.078 177.300 -0.105 0.000 1.153 116 P CA 1.264 64.262 63.100 -0.169 0.000 0.777 116 P CB -0.012 31.561 31.700 -0.212 0.000 0.794 117 H N -0.598 118.437 119.070 -0.058 0.000 2.547 117 H HA 0.355 4.911 4.556 -0.000 0.000 0.266 117 H C 0.898 176.164 175.328 -0.103 0.000 0.988 117 H CA -0.538 55.469 56.048 -0.069 0.000 1.147 117 H CB -0.715 29.008 29.762 -0.065 0.000 1.365 117 H HN 0.074 nan 8.280 nan 0.000 0.589 118 A N 1.893 124.706 122.820 -0.011 0.000 2.407 118 A HA 0.356 4.676 4.320 -0.000 0.000 0.248 118 A C 0.503 178.041 177.584 -0.077 0.000 1.082 118 A CA -0.340 51.641 52.037 -0.093 0.000 0.785 118 A CB 0.569 19.518 19.000 -0.084 0.000 1.020 118 A HN 0.164 nan 8.150 nan 0.000 0.489 119 R N 1.060 121.481 120.500 -0.132 0.000 2.589 119 R HA 0.617 4.957 4.340 -0.000 0.000 0.293 119 R C -0.725 175.670 176.300 0.160 0.000 0.963 119 R CA -0.322 55.804 56.100 0.044 0.000 0.905 119 R CB 1.523 31.910 30.300 0.145 0.000 1.144 119 R HN 0.845 nan 8.270 nan 0.000 0.459 120 S N 1.434 117.291 115.700 0.262 0.000 2.536 120 S HA 0.696 5.166 4.470 -0.000 0.000 0.287 120 S C -0.220 174.728 174.600 0.579 0.000 1.101 120 S CA -0.881 57.534 58.200 0.360 0.000 0.950 120 S CB 1.386 64.660 63.200 0.122 0.000 1.056 120 S HN 0.492 nan 8.310 nan 0.000 0.481 121 I N 2.617 123.546 120.570 0.599 0.000 2.447 121 I HA 0.441 4.610 4.170 -0.000 0.000 0.287 121 I C -1.198 175.094 176.117 0.291 0.000 1.023 121 I CA -0.525 61.052 61.300 0.461 0.000 1.083 121 I CB 1.539 39.719 38.000 0.300 0.000 1.245 121 I HN 0.671 nan 8.210 nan 0.000 0.434 122 F N 7.029 126.975 119.950 -0.007 0.000 2.404 122 F HA 0.627 5.154 4.527 0.000 0.000 0.339 122 F C -0.295 175.469 175.800 -0.059 0.000 1.105 122 F CA -0.395 57.444 58.000 -0.268 0.000 1.087 122 F CB 1.004 39.715 39.000 -0.482 0.000 1.143 122 F HN 0.224 nan 8.300 nan 0.000 0.491 123 I N 6.644 127.009 120.570 -0.342 0.000 2.378 123 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 123 I C -0.903 175.168 176.117 -0.077 0.000 0.992 123 I CA -0.411 60.810 61.300 -0.131 0.000 1.154 123 I CB 1.483 39.389 38.000 -0.158 0.000 1.315 123 I HN 0.394 nan 8.210 nan 0.000 0.448 124 L N 7.853 129.117 121.223 0.069 0.000 2.330 124 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 124 L C -2.291 174.597 176.870 0.030 0.000 1.013 124 L CA -1.763 53.133 54.840 0.092 0.000 0.816 124 L CB 1.968 44.078 42.059 0.086 0.000 1.287 124 L HN 0.326 nan 8.230 nan 0.000 0.435 125 P HA 0.258 nan 4.420 nan 0.000 0.280 125 P C -2.409 174.895 177.300 0.007 0.000 1.272 125 P CA -1.596 61.512 63.100 0.015 0.000 0.819 125 P CB 0.624 32.334 31.700 0.017 0.000 1.122 126 P HA -0.015 nan 4.420 nan 0.000 0.225 126 P C 0.114 177.410 177.300 -0.007 0.000 1.156 126 P CA 0.929 64.028 63.100 -0.002 0.000 0.787 126 P CB 0.231 31.932 31.700 0.002 0.000 0.802 127 S N -1.972 113.726 115.700 -0.003 0.000 2.567 127 S HA 0.380 4.850 4.470 -0.000 0.000 0.270 127 S C 0.309 174.908 174.600 -0.001 0.000 1.152 127 S CA -0.829 57.368 58.200 -0.006 0.000 0.835 127 S CB 1.496 64.692 63.200 -0.006 0.000 1.115 127 S HN -0.248 nan 8.310 nan 0.000 0.459 128 K N 0.672 121.071 120.400 -0.002 0.000 2.280 128 K HA 0.159 4.479 4.320 -0.000 0.000 0.202 128 K C 1.239 177.838 176.600 -0.001 0.000 1.047 128 K CA 1.049 57.337 56.287 0.002 0.000 0.942 128 K CB -0.765 31.736 32.500 0.003 0.000 0.739 128 K HN 0.469 nan 8.250 nan 0.000 0.457 129 I N 1.408 121.976 120.570 -0.003 0.000 2.394 129 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 129 I C 2.265 178.379 176.117 -0.005 0.000 1.136 129 I CA 1.247 62.545 61.300 -0.005 0.000 1.425 129 I CB -0.673 37.324 38.000 -0.005 0.000 1.079 129 I HN 0.289 nan 8.210 nan 0.000 0.425 130 E N 0.188 120.386 120.200 -0.003 0.000 2.190 130 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 130 E C 2.092 178.691 176.600 -0.002 0.000 0.978 130 E CA 0.419 56.818 56.400 -0.002 0.000 0.839 130 E CB -0.222 29.480 29.700 0.002 0.000 0.787 130 E HN 0.223 nan 8.360 nan 0.000 0.473 131 L N 1.307 122.530 121.223 0.000 0.000 2.013 131 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 131 L C 1.868 178.731 176.870 -0.012 0.000 1.073 131 L CA 2.560 57.399 54.840 -0.002 0.000 0.753 131 L CB -0.649 41.413 42.059 0.005 0.000 0.890 131 L HN 0.302 nan 8.230 nan 0.000 0.432 132 D N -1.509 118.883 120.400 -0.013 0.000 2.117 132 D HA -0.221 4.419 4.640 -0.000 0.000 0.198 132 D C 2.380 178.668 176.300 -0.019 0.000 0.982 132 D CA 0.927 54.915 54.000 -0.019 0.000 0.828 132 D CB -0.113 40.677 40.800 -0.016 0.000 0.967 132 D HN 0.178 nan 8.370 nan 0.000 0.464 133 R N 0.019 120.511 120.500 -0.014 0.000 2.096 133 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 133 R C 2.286 178.576 176.300 -0.016 0.000 1.127 133 R CA 1.014 57.105 56.100 -0.014 0.000 0.968 133 R CB 0.008 30.301 30.300 -0.011 0.000 0.861 133 R HN 0.184 nan 8.270 nan 0.000 0.440 134 R N -0.088 120.404 120.500 -0.014 0.000 2.075 134 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 134 R C 2.294 178.582 176.300 -0.021 0.000 1.126 134 R CA 0.986 57.078 56.100 -0.015 0.000 0.963 134 R CB -0.305 29.992 30.300 -0.005 0.000 0.858 134 R HN 0.106 nan 8.270 nan 0.000 0.435 135 L N 0.897 122.105 121.223 -0.025 0.000 2.012 135 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 135 L C 2.301 179.152 176.870 -0.031 0.000 1.073 135 L CA 1.789 56.609 54.840 -0.033 0.000 0.748 135 L CB -0.327 41.705 42.059 -0.045 0.000 0.891 135 L HN 0.063 nan 8.230 nan 0.000 0.431 136 R N -1.322 119.161 120.500 -0.028 0.000 2.115 136 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 136 R C 2.167 178.452 176.300 -0.025 0.000 1.111 136 R CA 0.983 57.067 56.100 -0.026 0.000 0.976 136 R CB -0.685 29.601 30.300 -0.023 0.000 0.870 136 R HN 0.500 nan 8.270 nan 0.000 0.445 137 G N 2.133 110.918 108.800 -0.026 0.000 2.408 137 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 137 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 137 G C 0.424 175.304 174.900 -0.033 0.000 1.150 137 G CA -0.050 45.033 45.100 -0.028 0.000 0.776 137 G HN 0.308 nan 8.290 nan 0.000 0.542 138 R N 0.685 121.166 120.500 -0.033 0.000 2.234 138 R HA 0.448 4.788 4.340 -0.000 0.000 0.324 138 R C 1.184 177.467 176.300 -0.029 0.000 1.054 138 R CA -0.044 56.036 56.100 -0.034 0.000 0.912 138 R CB 1.071 31.351 30.300 -0.032 0.000 1.030 138 R HN -0.028 nan 8.270 nan 0.000 0.455 139 G N 2.760 111.543 108.800 -0.028 0.000 2.653 139 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.212 139 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.212 139 G C 0.188 175.072 174.900 -0.027 0.000 1.138 139 G CA 0.004 45.089 45.100 -0.026 0.000 0.782 139 G HN 0.625 nan 8.290 nan 0.000 0.535 140 Q N 1.187 120.971 119.800 -0.027 0.000 2.332 140 Q HA 0.376 4.716 4.340 -0.000 0.000 0.263 140 Q C -0.131 175.854 176.000 -0.024 0.000 0.979 140 Q CA 0.094 55.881 55.803 -0.025 0.000 0.885 140 Q CB 0.746 29.470 28.738 -0.022 0.000 1.218 140 Q HN 0.357 nan 8.270 nan 0.000 0.405 141 D N -0.219 120.167 120.400 -0.024 0.000 10.696 141 D HA -0.115 4.525 4.640 -0.000 0.000 0.353 141 D C -1.024 175.260 176.300 -0.028 0.000 3.125 141 D CA 0.772 54.756 54.000 -0.027 0.000 2.612 141 D CB -0.679 40.100 40.800 -0.035 0.000 1.223 141 D HN 0.662 nan 8.370 nan 0.000 0.947 142 S N -1.283 114.400 115.700 -0.028 0.000 2.705 142 S HA 0.469 4.939 4.470 -0.000 0.000 0.280 142 S C 0.850 175.435 174.600 -0.026 0.000 1.174 142 S CA -0.720 57.465 58.200 -0.025 0.000 0.823 142 S CB 2.489 65.676 63.200 -0.022 0.000 1.162 142 S HN 0.540 nan 8.310 nan 0.000 0.487 143 E N 1.092 121.279 120.200 -0.021 0.000 2.035 143 E HA -0.252 4.098 4.350 -0.000 0.000 0.204 143 E C 1.702 178.290 176.600 -0.020 0.000 1.025 143 E CA 2.139 58.527 56.400 -0.020 0.000 0.835 143 E CB -0.363 29.328 29.700 -0.015 0.000 0.764 143 E HN 0.741 nan 8.360 nan 0.000 0.457 144 E N 0.271 120.462 120.200 -0.016 0.000 2.048 144 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 144 E C 2.256 178.846 176.600 -0.017 0.000 1.021 144 E CA 1.664 58.057 56.400 -0.012 0.000 0.825 144 E CB -0.194 29.501 29.700 -0.008 0.000 0.756 144 E HN 0.077 nan 8.360 nan 0.000 0.454 145 V N 1.336 121.236 119.914 -0.023 0.000 2.469 145 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 145 V C 2.202 178.257 176.094 -0.065 0.000 1.064 145 V CA 1.475 63.754 62.300 -0.035 0.000 1.066 145 V CB -0.403 31.400 31.823 -0.032 0.000 0.667 145 V HN 0.276 nan 8.190 nan 0.000 0.461 146 I N 0.224 120.759 120.570 -0.058 0.000 2.202 146 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 146 I C 2.639 178.717 176.117 -0.064 0.000 1.091 146 I CA 1.417 62.674 61.300 -0.071 0.000 1.368 146 I CB -0.547 37.422 38.000 -0.051 0.000 1.058 146 I HN 0.290 nan 8.210 nan 0.000 0.410 147 A N 0.491 123.288 122.820 -0.039 0.000 1.972 147 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 147 A C 2.397 179.971 177.584 -0.017 0.000 1.169 147 A CA 1.510 53.533 52.037 -0.023 0.000 0.635 147 A CB -0.477 18.516 19.000 -0.011 0.000 0.810 147 A HN 0.296 nan 8.150 nan 0.000 0.446 148 K N -0.442 119.947 120.400 -0.019 0.000 2.026 148 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 148 K C 2.147 178.740 176.600 -0.011 0.000 1.048 148 K CA 1.255 57.546 56.287 0.006 0.000 0.929 148 K CB -0.172 32.337 32.500 0.016 0.000 0.713 148 K HN 0.338 nan 8.250 nan 0.000 0.439 149 R N -0.169 120.247 120.500 -0.140 0.000 2.115 149 R HA -0.010 4.329 4.340 -0.000 0.000 0.226 149 R C 2.213 178.437 176.300 -0.128 0.000 1.100 149 R CA 0.764 56.660 56.100 -0.340 0.000 0.980 149 R CB -0.250 29.713 30.300 -0.560 0.000 0.875 149 R HN 0.294 nan 8.270 nan 0.000 0.445 150 M N 0.234 119.796 119.600 -0.064 0.000 2.319 150 M HA 0.019 4.499 4.480 -0.000 0.000 0.265 150 M C 2.302 178.622 176.300 0.034 0.000 1.068 150 M CA 1.017 56.310 55.300 -0.011 0.000 1.118 150 M CB -0.989 31.601 32.600 -0.016 0.000 1.395 150 M HN 0.063 nan 8.290 nan 0.000 0.435 151 A N -0.269 122.578 122.820 0.045 0.000 1.908 151 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 151 A C 2.106 179.754 177.584 0.107 0.000 1.181 151 A CA 1.653 53.730 52.037 0.067 0.000 0.627 151 A CB -0.555 18.486 19.000 0.068 0.000 0.818 151 A HN 0.499 nan 8.150 nan 0.000 0.445 152 Q N -1.209 118.698 119.800 0.177 0.000 2.424 152 Q HA 0.355 4.695 4.340 -0.000 0.000 0.204 152 Q C 2.066 178.219 176.000 0.254 0.000 0.933 152 Q CA 0.665 56.625 55.803 0.261 0.000 0.929 152 Q CB -0.220 28.796 28.738 0.462 0.000 1.037 152 Q HN 0.646 nan 8.270 nan 0.000 0.511 153 A N -0.067 122.865 122.820 0.187 0.000 1.927 153 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 153 A C 2.115 179.778 177.584 0.131 0.000 1.185 153 A CA 1.806 53.940 52.037 0.160 0.000 0.639 153 A CB -0.929 18.120 19.000 0.083 0.000 0.820 153 A HN 0.245 nan 8.150 nan 0.000 0.451 154 V N -0.265 119.697 119.914 0.080 0.000 2.231 154 V HA -0.313 3.806 4.120 -0.000 0.000 0.248 154 V C 3.083 179.178 176.094 0.001 0.000 1.054 154 V CA 2.297 64.615 62.300 0.031 0.000 1.015 154 V CB -1.356 30.474 31.823 0.012 0.000 0.638 154 V HN 0.660 nan 8.190 nan 0.000 0.444 155 A N -0.853 121.974 122.820 0.012 0.000 1.978 155 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 155 A C 2.185 179.704 177.584 -0.107 0.000 1.170 155 A CA 1.766 53.759 52.037 -0.073 0.000 0.636 155 A CB -0.427 18.581 19.000 0.014 0.000 0.810 155 A HN 0.588 nan 8.150 nan 0.000 0.448 156 E N -0.253 120.023 120.200 0.127 0.000 2.031 156 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 156 E C 2.060 178.787 176.600 0.212 0.000 0.994 156 E CA 1.406 57.982 56.400 0.293 0.000 0.800 156 E CB -0.429 29.541 29.700 0.450 0.000 0.752 156 E HN 0.713 nan 8.360 nan 0.000 0.447 157 M N 0.995 120.689 119.600 0.157 0.000 2.374 157 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 157 M C 2.180 178.393 176.300 -0.145 0.000 1.067 157 M CA 1.166 56.499 55.300 0.054 0.000 1.103 157 M CB -0.292 32.354 32.600 0.075 0.000 1.402 157 M HN 0.006 nan 8.290 nan 0.000 0.444 158 S N -1.308 114.267 115.700 -0.209 0.000 2.515 158 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 158 S C 1.346 175.717 174.600 -0.381 0.000 0.987 158 S CA 0.578 58.625 58.200 -0.255 0.000 0.936 158 S CB -0.622 62.356 63.200 -0.368 0.000 0.766 158 S HN 0.503 nan 8.310 nan 0.000 0.528 159 H N 0.700 119.585 119.070 -0.308 0.000 2.539 159 H HA 0.120 4.676 4.556 -0.000 0.000 0.267 159 H C 1.582 176.716 175.328 -0.322 0.000 0.982 159 H CA 0.612 56.483 56.048 -0.295 0.000 1.146 159 H CB -0.452 29.166 29.762 -0.240 0.000 1.382 159 H HN 0.830 nan 8.280 nan 0.000 0.577 160 Y N 0.352 120.269 120.300 -0.638 0.000 2.241 160 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 160 Y C 2.320 178.122 175.900 -0.164 0.000 1.166 160 Y CA 1.045 58.631 58.100 -0.857 0.000 1.203 160 Y CB -0.451 37.533 38.460 -0.793 0.000 0.977 160 Y HN 0.047 nan 8.280 nan 0.000 0.529 161 A N 0.752 122.862 122.820 -1.184 0.000 2.168 161 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 161 A C 1.868 179.293 177.584 -0.264 0.000 1.152 161 A CA 1.106 52.612 52.037 -0.886 0.000 0.716 161 A CB -0.624 17.817 19.000 -0.931 0.000 0.794 161 A HN 0.688 nan 8.150 nan 0.000 0.465 162 E N -1.523 118.634 120.200 -0.071 0.000 2.427 162 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 162 E C -0.504 176.074 176.600 -0.036 0.000 1.028 162 E CA 0.047 56.429 56.400 -0.029 0.000 0.864 162 E CB -0.001 29.689 29.700 -0.017 0.000 0.813 162 E HN 0.736 nan 8.360 nan 0.000 0.514 163 Y N 0.841 121.141 120.300 0.001 0.000 2.374 163 Y HA 0.053 4.603 4.550 -0.000 0.000 0.322 163 Y C 1.356 177.283 175.900 0.046 0.000 1.275 163 Y CA -0.656 57.501 58.100 0.095 0.000 1.307 163 Y CB 0.701 39.302 38.460 0.235 0.000 1.282 163 Y HN -0.131 nan 8.280 nan 0.000 0.509 164 D N -0.043 120.467 120.400 0.183 0.000 2.249 164 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 164 D C -0.589 175.627 176.300 -0.140 0.000 0.962 164 D CA 1.377 55.350 54.000 -0.044 0.000 0.860 164 D CB 0.231 40.953 40.800 -0.130 0.000 0.955 164 D HN 0.405 nan 8.370 nan 0.000 0.505 165 Y N -0.397 120.038 120.300 0.224 0.000 2.524 165 Y HA 0.424 4.974 4.550 -0.000 0.000 0.347 165 Y C -0.732 175.297 175.900 0.214 0.000 1.005 165 Y CA -1.290 56.922 58.100 0.187 0.000 1.025 165 Y CB 2.267 40.826 38.460 0.165 0.000 1.275 165 Y HN -0.262 nan 8.280 nan 0.000 0.460 166 L N 4.209 125.640 121.223 0.346 0.000 2.385 166 L HA 0.735 5.075 4.340 -0.000 0.000 0.273 166 L C -1.667 175.313 176.870 0.182 0.000 0.990 166 L CA -0.614 54.387 54.840 0.268 0.000 0.821 166 L CB 1.348 43.557 42.059 0.249 0.000 1.279 166 L HN 0.558 nan 8.230 nan 0.000 0.412 167 I N 5.336 125.986 120.570 0.134 0.000 2.436 167 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 167 I C -0.826 175.317 176.117 0.043 0.000 1.010 167 I CA -1.052 60.284 61.300 0.061 0.000 1.098 167 I CB 2.144 40.151 38.000 0.013 0.000 1.266 167 I HN 0.277 nan 8.210 nan 0.000 0.434 168 V N 4.670 124.598 119.914 0.024 0.000 2.334 168 V HA 0.191 4.311 4.120 -0.000 0.000 0.267 168 V C 0.329 176.420 176.094 -0.006 0.000 1.040 168 V CA -0.659 61.647 62.300 0.011 0.000 0.866 168 V CB 0.808 32.635 31.823 0.006 0.000 1.019 168 V HN 0.647 nan 8.190 nan 0.000 0.468 169 N N 3.952 122.645 118.700 -0.013 0.000 2.605 169 N HA 0.034 4.774 4.740 -0.000 0.000 0.258 169 N C 0.689 176.203 175.510 0.006 0.000 1.156 169 N CA 0.251 53.289 53.050 -0.021 0.000 1.008 169 N CB 0.432 38.903 38.487 -0.027 0.000 1.354 169 N HN 0.703 nan 8.380 nan 0.000 0.509 170 D N 1.225 121.628 120.400 0.006 0.000 2.197 170 D HA -0.062 4.578 4.640 -0.000 0.000 0.212 170 D C -0.731 175.588 176.300 0.031 0.000 0.963 170 D CA 0.692 54.701 54.000 0.015 0.000 0.864 170 D CB 0.490 41.294 40.800 0.007 0.000 1.009 170 D HN 0.628 nan 8.370 nan 0.000 0.479 171 D N -1.075 119.344 120.400 0.032 0.000 2.696 171 D HA 0.066 4.706 4.640 -0.000 0.000 0.251 171 D C 0.452 176.799 176.300 0.078 0.000 1.188 171 D CA -0.639 53.397 54.000 0.060 0.000 0.876 171 D CB 0.786 41.609 40.800 0.038 0.000 1.334 171 D HN -0.175 nan 8.370 nan 0.000 0.540 172 F N 3.073 123.010 119.950 -0.022 0.000 2.120 172 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 172 F C 1.583 177.365 175.800 -0.030 0.000 1.095 172 F CA 1.967 59.950 58.000 -0.028 0.000 1.249 172 F CB 0.045 39.028 39.000 -0.029 0.000 0.995 172 F HN 0.545 nan 8.300 nan 0.000 0.480 173 D N -1.367 119.104 120.400 0.118 0.000 2.183 173 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 173 D C 2.111 178.374 176.300 -0.061 0.000 0.969 173 D CA 1.588 55.603 54.000 0.024 0.000 0.842 173 D CB 0.012 40.862 40.800 0.083 0.000 0.957 173 D HN 0.252 nan 8.370 nan 0.000 0.484 174 T N -0.381 114.147 114.554 -0.044 0.000 2.746 174 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 174 T C 2.008 176.647 174.700 -0.101 0.000 1.039 174 T CA 1.307 63.374 62.100 -0.054 0.000 1.142 174 T CB -0.447 68.403 68.868 -0.029 0.000 0.866 174 T HN 0.199 nan 8.240 nan 0.000 0.444 175 A N 1.158 123.889 122.820 -0.149 0.000 1.933 175 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 175 A C 2.251 179.677 177.584 -0.263 0.000 1.175 175 A CA 1.235 53.153 52.037 -0.199 0.000 0.628 175 A CB -0.737 18.119 19.000 -0.241 0.000 0.814 175 A HN 0.407 nan 8.150 nan 0.000 0.444 176 L N -0.660 120.351 121.223 -0.352 0.000 2.109 176 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 176 L C 2.422 179.177 176.870 -0.192 0.000 1.086 176 L CA 2.600 57.241 54.840 -0.331 0.000 0.760 176 L CB -0.917 40.920 42.059 -0.370 0.000 0.910 176 L HN 0.323 nan 8.230 nan 0.000 0.437 177 T N -0.307 114.162 114.554 -0.142 0.000 2.684 177 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 177 T C 1.466 176.107 174.700 -0.098 0.000 1.036 177 T CA 1.625 63.667 62.100 -0.097 0.000 1.148 177 T CB -0.333 68.495 68.868 -0.067 0.000 0.863 177 T HN 0.402 nan 8.240 nan 0.000 0.436 178 D N 0.804 121.143 120.400 -0.103 0.000 2.116 178 D HA -0.078 4.562 4.640 -0.000 0.000 0.193 178 D C 2.005 178.232 176.300 -0.121 0.000 0.998 178 D CA 0.794 54.739 54.000 -0.092 0.000 0.836 178 D CB -0.454 40.299 40.800 -0.077 0.000 0.951 178 D HN 0.206 nan 8.370 nan 0.000 0.449 179 L N 1.074 122.213 121.223 -0.140 0.000 2.072 179 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 179 L C 1.928 178.713 176.870 -0.141 0.000 1.079 179 L CA 1.680 56.433 54.840 -0.146 0.000 0.752 179 L CB -0.343 41.621 42.059 -0.160 0.000 0.906 179 L HN -0.158 nan 8.230 nan 0.000 0.436 180 K N -1.151 119.171 120.400 -0.130 0.000 2.113 180 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 180 K C 1.897 178.438 176.600 -0.098 0.000 1.047 180 K CA 2.020 58.245 56.287 -0.105 0.000 0.928 180 K CB -0.303 32.144 32.500 -0.089 0.000 0.716 180 K HN 0.409 nan 8.250 nan 0.000 0.446 181 T N 1.325 115.819 114.554 -0.101 0.000 2.701 181 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 181 T C 1.837 176.467 174.700 -0.117 0.000 1.040 181 T CA 1.153 63.202 62.100 -0.086 0.000 1.147 181 T CB -0.200 68.625 68.868 -0.072 0.000 0.865 181 T HN 0.121 nan 8.240 nan 0.000 0.426 182 I N 1.066 121.515 120.570 -0.202 0.000 2.145 182 I HA -0.228 3.942 4.170 -0.000 0.000 0.244 182 I C 2.160 178.138 176.117 -0.232 0.000 1.075 182 I CA 1.128 62.225 61.300 -0.338 0.000 1.332 182 I CB -0.449 37.205 38.000 -0.576 0.000 1.033 182 I HN 0.206 nan 8.210 nan 0.000 0.410 183 I N 0.132 120.562 120.570 -0.233 0.000 2.202 183 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 183 I C 2.598 178.677 176.117 -0.064 0.000 1.091 183 I CA 1.426 62.598 61.300 -0.213 0.000 1.368 183 I CB -1.477 36.399 38.000 -0.206 0.000 1.058 183 I HN 0.263 nan 8.210 nan 0.000 0.410 184 R N 0.722 121.191 120.500 -0.051 0.000 2.091 184 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 184 R C 2.174 178.482 176.300 0.015 0.000 1.136 184 R CA 1.780 57.874 56.100 -0.009 0.000 0.959 184 R CB -0.187 30.104 30.300 -0.015 0.000 0.856 184 R HN 0.387 nan 8.270 nan 0.000 0.437 185 A N 0.859 123.684 122.820 0.008 0.000 1.929 185 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 185 A C 1.866 179.492 177.584 0.069 0.000 1.176 185 A CA 0.940 52.999 52.037 0.037 0.000 0.628 185 A CB -0.215 18.809 19.000 0.039 0.000 0.816 185 A HN 0.271 nan 8.150 nan 0.000 0.444 186 E N 0.197 120.449 120.200 0.088 0.000 2.153 186 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 186 E C 1.836 178.497 176.600 0.101 0.000 0.988 186 E CA 0.860 57.338 56.400 0.129 0.000 0.811 186 E CB -0.233 29.596 29.700 0.216 0.000 0.746 186 E HN 0.603 nan 8.360 nan 0.000 0.466 187 R N 0.115 120.667 120.500 0.086 0.000 2.313 187 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 187 R C 1.880 178.226 176.300 0.077 0.000 0.958 187 R CA 0.148 56.296 56.100 0.081 0.000 1.047 187 R CB 0.118 30.464 30.300 0.077 0.000 0.955 187 R HN 0.109 nan 8.270 nan 0.000 0.481 188 L N 0.468 121.731 121.223 0.067 0.000 2.640 188 L HA 0.148 4.488 4.340 -0.000 0.000 0.230 188 L C 0.530 177.430 176.870 0.050 0.000 1.123 188 L CA -0.114 54.761 54.840 0.058 0.000 0.900 188 L CB 0.138 42.224 42.059 0.044 0.000 1.146 188 L HN 0.012 nan 8.230 nan 0.000 0.484 189 R N -0.014 120.519 120.500 0.054 0.000 2.694 189 R HA -0.017 4.323 4.340 -0.000 0.000 0.268 189 R C 1.022 177.343 176.300 0.034 0.000 1.061 189 R CA -0.202 55.923 56.100 0.041 0.000 1.133 189 R CB 0.616 30.940 30.300 0.040 0.000 1.020 189 R HN -0.021 nan 8.270 nan 0.000 0.475 190 M N 2.177 121.790 119.600 0.022 0.000 2.117 190 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 190 M C 1.927 178.238 176.300 0.018 0.000 1.065 190 M CA 2.031 57.343 55.300 0.020 0.000 1.114 190 M CB -0.324 32.283 32.600 0.011 0.000 1.361 190 M HN 0.736 nan 8.290 nan 0.000 0.408 191 S N 0.005 115.707 115.700 0.003 0.000 2.369 191 S HA -0.293 4.177 4.470 -0.000 0.000 0.225 191 S C 2.125 176.728 174.600 0.006 0.000 1.043 191 S CA 1.874 60.070 58.200 -0.007 0.000 1.074 191 S CB -0.914 62.263 63.200 -0.038 0.000 0.962 191 S HN 0.615 nan 8.310 nan 0.000 0.433 192 R N 0.833 121.342 120.500 0.015 0.000 2.075 192 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 192 R C 2.668 179.000 176.300 0.053 0.000 1.126 192 R CA 1.248 57.364 56.100 0.028 0.000 0.963 192 R CB -0.212 30.109 30.300 0.036 0.000 0.858 192 R HN 0.406 nan 8.270 nan 0.000 0.435 193 Q N 0.123 119.972 119.800 0.081 0.000 2.364 193 Q HA -0.156 4.183 4.340 -0.000 0.000 0.207 193 Q C 1.655 177.749 176.000 0.157 0.000 0.970 193 Q CA 1.035 56.933 55.803 0.158 0.000 0.888 193 Q CB 0.132 28.952 28.738 0.136 0.000 0.951 193 Q HN 0.293 nan 8.270 nan 0.000 0.469 194 K N 0.644 121.092 120.400 0.080 0.000 2.103 194 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 194 K C 1.887 178.516 176.600 0.048 0.000 1.052 194 K CA 0.935 57.258 56.287 0.061 0.000 0.945 194 K CB 0.286 32.806 32.500 0.032 0.000 0.722 194 K HN 0.140 nan 8.250 nan 0.000 0.443 195 Q N -0.034 119.783 119.800 0.028 0.000 1.965 195 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 195 Q C 1.951 177.936 176.000 -0.025 0.000 0.981 195 Q CA 1.073 56.877 55.803 0.002 0.000 0.834 195 Q CB -0.090 28.644 28.738 -0.007 0.000 0.900 195 Q HN 0.067 nan 8.270 nan 0.000 0.426 196 R N 0.378 120.843 120.500 -0.059 0.000 2.249 196 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 196 R C 0.434 176.482 176.300 -0.420 0.000 1.121 196 R CA 1.224 57.195 56.100 -0.215 0.000 0.997 196 R CB -0.344 29.807 30.300 -0.247 0.000 0.867 196 R HN 0.514 nan 8.270 nan 0.000 0.465 197 H N -1.063 118.010 119.070 0.004 0.000 2.575 197 H HA 0.124 4.680 4.556 -0.000 0.000 0.256 197 H C 0.820 176.149 175.328 0.002 0.000 1.162 197 H CA -0.410 55.640 56.048 0.003 0.000 0.969 197 H CB 0.519 30.284 29.762 0.006 0.000 1.796 197 H HN -0.033 nan 8.280 nan 0.000 0.607 198 D N 1.506 121.939 120.400 0.055 0.000 2.116 198 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 198 D C 2.302 178.623 176.300 0.034 0.000 0.998 198 D CA 1.383 55.405 54.000 0.036 0.000 0.836 198 D CB 0.110 40.916 40.800 0.010 0.000 0.951 198 D HN 0.442 nan 8.370 nan 0.000 0.449 199 A N 1.075 123.910 122.820 0.024 0.000 1.879 199 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 199 A C 2.280 179.888 177.584 0.040 0.000 1.368 199 A CA 2.544 54.595 52.037 0.024 0.000 0.707 199 A CB -1.354 17.655 19.000 0.016 0.000 0.846 199 A HN 0.399 nan 8.150 nan 0.000 0.468 200 L N -0.124 121.141 121.223 0.070 0.000 1.994 200 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 200 L C 2.379 179.274 176.870 0.043 0.000 1.071 200 L CA 2.009 56.888 54.840 0.065 0.000 0.745 200 L CB -0.746 41.375 42.059 0.103 0.000 0.892 200 L HN 0.507 nan 8.230 nan 0.000 0.431 201 I N -0.806 119.793 120.570 0.049 0.000 2.118 201 I HA -0.387 3.782 4.170 -0.000 0.000 0.241 201 I C 2.426 178.556 176.117 0.021 0.000 1.070 201 I CA 1.660 62.978 61.300 0.031 0.000 1.327 201 I CB -0.618 37.405 38.000 0.037 0.000 1.034 201 I HN 0.246 nan 8.210 nan 0.000 0.405 202 S N 0.204 115.918 115.700 0.022 0.000 2.374 202 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 202 S C 2.042 176.649 174.600 0.012 0.000 1.037 202 S CA 1.411 59.620 58.200 0.015 0.000 1.024 202 S CB -0.262 62.946 63.200 0.014 0.000 0.861 202 S HN 0.350 nan 8.310 nan 0.000 0.456 203 K N 0.906 121.314 120.400 0.014 0.000 2.116 203 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 203 K C 2.066 178.672 176.600 0.009 0.000 1.052 203 K CA 0.524 56.817 56.287 0.011 0.000 0.952 203 K CB -0.294 32.213 32.500 0.012 0.000 0.729 203 K HN 0.319 nan 8.250 nan 0.000 0.446 204 L N 1.001 122.230 121.223 0.010 0.000 2.013 204 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 204 L C 0.853 177.726 176.870 0.004 0.000 1.073 204 L CA 0.998 55.842 54.840 0.006 0.000 0.753 204 L CB -0.265 41.796 42.059 0.004 0.000 0.890 204 L HN 0.095 nan 8.230 nan 0.000 0.432 205 L N -0.192 121.034 121.223 0.005 0.000 2.387 205 L HA 0.265 4.605 4.340 -0.000 0.000 0.267 205 L C 0.382 177.254 176.870 0.004 0.000 1.197 205 L CA 0.030 54.873 54.840 0.004 0.000 1.070 205 L CB -0.070 41.992 42.059 0.005 0.000 1.349 205 L HN 0.143 nan 8.230 nan 0.000 0.422 206 A N 1.144 123.967 122.820 0.003 0.000 1.508 206 A HA 0.508 4.828 4.320 -0.000 0.000 0.143 206 A C 0.179 177.764 177.584 0.003 0.000 1.532 206 A CA 0.535 52.574 52.037 0.003 0.000 2.572 206 A CB -0.509 18.493 19.000 0.004 0.000 2.693 206 A HN 0.389 nan 8.150 nan 0.000 1.315 207 D N 0.000 120.402 120.400 0.003 0.000 6.856 207 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 207 D CA 0.000 54.001 54.000 0.002 0.000 0.868 207 D CB 0.000 40.801 40.800 0.002 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683