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 1mc3_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXKGIILAGG SGTRLHPITR GVSKQLLPIY DKPXIYYPLS VLXLAGIREI DATA SEQUENCE LIITTPEDKG YFQRLLGDGS EFGIQLEYAE QPSPDGLAQA FIIGETFLNG DATA SEQUENCE EPSCLVLGDN IFFGQGFSPK LRHVAARTEG ATVFGYQVXD PERFGVVEFD DATA SEQUENCE DNFRAISLEE KPKQPKSNWA VTGLYFYDSK VVEYAKQVKP SERGELEITS DATA SEQUENCE INQXYLEAGN LTVELLGRGF AWLDTGTHDS LIEASTFVQT VEKRQGFKIA DATA SEQUENCE CLEEIAWRNG WLDDEGVKRA ASSLAKTGYG QYLLELLRAR P 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.340 175.328 0.020 0.000 0.993 0 H CA 0.000 56.063 56.048 0.024 0.000 1.023 0 H CB 0.000 29.767 29.762 0.008 0.000 1.292 3 G N 1.381 110.238 108.800 0.094 0.000 2.524 3 G HA2 0.812 4.773 3.960 0.002 0.000 0.310 3 G HA3 0.812 4.773 3.960 0.002 0.000 0.310 3 G C -1.013 173.889 174.900 0.003 0.000 1.279 3 G CA -0.630 44.479 45.100 0.015 0.000 0.974 3 G HN 0.375 nan 8.290 nan 0.000 0.484 4 I N 0.574 121.104 120.570 -0.065 0.000 2.689 4 I HA 0.491 4.662 4.170 0.002 0.000 0.299 4 I C -0.731 175.299 176.117 -0.146 0.000 1.059 4 I CA -0.877 60.324 61.300 -0.166 0.000 1.055 4 I CB 2.615 40.492 38.000 -0.204 0.000 1.243 4 I HN 0.183 nan 8.210 nan 0.000 0.425 5 I N 5.751 126.215 120.570 -0.178 0.000 2.439 5 I HA 0.237 4.408 4.170 0.002 0.000 0.285 5 I C -0.951 175.086 176.117 -0.133 0.000 1.021 5 I CA -0.811 60.419 61.300 -0.116 0.000 1.091 5 I CB 1.860 39.799 38.000 -0.101 0.000 1.242 5 I HN 0.217 nan 8.210 nan 0.000 0.439 6 L N 5.842 127.015 121.223 -0.083 0.000 2.407 6 L HA 0.298 4.639 4.340 0.002 0.000 0.282 6 L C 0.909 177.747 176.870 -0.053 0.000 1.110 6 L CA 0.390 55.181 54.840 -0.081 0.000 0.863 6 L CB 0.616 42.653 42.059 -0.037 0.000 1.207 6 L HN 0.762 nan 8.230 nan 0.000 0.454 7 A N 3.241 125.994 122.820 -0.111 0.000 2.676 7 A HA 0.631 4.952 4.320 0.002 0.000 0.297 7 A C 0.898 178.441 177.584 -0.068 0.000 1.132 7 A CA 0.205 52.186 52.037 -0.093 0.000 0.972 7 A CB 0.038 18.883 19.000 -0.259 0.000 1.197 7 A HN 0.714 nan 8.150 nan 0.000 0.524 8 G N -0.537 108.239 108.800 -0.040 0.000 3.392 8 G HA2 0.635 4.596 3.960 0.002 0.000 0.188 8 G HA3 0.635 4.596 3.960 0.002 0.000 0.188 8 G C 0.710 175.621 174.900 0.019 0.000 1.485 8 G CA -0.083 45.011 45.100 -0.009 0.000 0.943 8 G HN 1.736 nan 8.290 nan 0.000 0.627 9 G N -1.868 106.938 108.800 0.009 0.000 2.758 9 G HA2 0.050 4.011 3.960 0.002 0.000 0.686 9 G HA3 0.050 4.011 3.960 0.002 0.000 0.686 9 G C 0.606 175.510 174.900 0.005 0.000 1.389 9 G CA 0.308 45.411 45.100 0.007 0.000 0.845 9 G HN 1.154 nan 8.290 nan 0.000 0.572 10 S N 0.218 115.910 115.700 -0.013 0.000 2.524 10 S HA 0.355 4.826 4.470 0.002 0.000 0.216 10 S C 2.052 176.603 174.600 -0.083 0.000 0.987 10 S CA 1.391 59.576 58.200 -0.024 0.000 0.909 10 S CB 0.159 63.343 63.200 -0.025 0.000 0.781 10 S HN 2.533 nan 8.310 nan 0.000 0.521 11 G N 2.972 111.718 108.800 -0.089 0.000 2.412 11 G HA2 -0.340 3.621 3.960 0.002 0.000 0.297 11 G HA3 -0.340 3.621 3.960 0.002 0.000 0.297 11 G C 0.874 175.606 174.900 -0.280 0.000 0.965 11 G CA 0.864 45.888 45.100 -0.126 0.000 1.134 11 G HN 0.624 nan 8.290 nan 0.000 0.511 12 T N -2.436 111.884 114.554 -0.389 0.000 2.833 12 T HA -0.105 4.246 4.350 0.002 0.000 0.269 12 T C 2.110 176.534 174.700 -0.460 0.000 1.054 12 T CA 1.428 63.071 62.100 -0.760 0.000 1.135 12 T CB -0.132 68.463 68.868 -0.454 0.000 0.869 12 T HN 0.526 nan 8.240 nan 0.000 0.466 13 R N 0.364 120.706 120.500 -0.264 0.000 2.285 13 R HA 0.233 4.574 4.340 0.002 0.000 0.213 13 R C 1.244 177.335 176.300 -0.349 0.000 1.068 13 R CA 0.599 56.566 56.100 -0.220 0.000 1.004 13 R CB -0.290 29.902 30.300 -0.179 0.000 0.873 13 R HN 0.433 nan 8.270 nan 0.000 0.467 14 L N -1.096 119.948 121.223 -0.299 0.000 2.965 14 L HA 0.150 4.491 4.340 0.002 0.000 0.254 14 L C 1.152 178.087 176.870 0.108 0.000 1.220 14 L CA -0.185 54.462 54.840 -0.321 0.000 1.023 14 L CB -0.075 41.903 42.059 -0.135 0.000 1.355 14 L HN 0.231 nan 8.230 nan 0.000 0.545 15 H N 1.757 120.844 119.070 0.028 0.000 2.267 15 H HA -0.201 4.355 4.556 0.002 0.000 0.291 15 H C -0.361 175.021 175.328 0.089 0.000 1.094 15 H CA 2.341 58.431 56.048 0.070 0.000 1.227 15 H CB -0.485 29.303 29.762 0.043 0.000 1.351 15 H HN 0.281 nan 8.280 nan 0.000 0.483 16 P HA -0.207 nan 4.420 nan 0.000 0.216 16 P C 1.440 178.795 177.300 0.092 0.000 1.154 16 P CA 1.663 64.816 63.100 0.090 0.000 0.865 16 P CB -0.159 31.567 31.700 0.043 0.000 0.789 17 I N 0.499 121.153 120.570 0.141 0.000 2.090 17 I HA -0.181 3.990 4.170 0.002 0.000 0.236 17 I C 2.330 178.504 176.117 0.095 0.000 1.064 17 I CA 2.313 63.675 61.300 0.103 0.000 1.324 17 I CB -1.771 36.301 38.000 0.119 0.000 1.044 17 I HN 0.030 nan 8.210 nan 0.000 0.399 18 T N -1.092 113.542 114.554 0.133 0.000 3.219 18 T HA -0.053 4.298 4.350 0.002 0.000 0.264 18 T C 1.630 176.412 174.700 0.137 0.000 1.178 18 T CA 0.547 62.711 62.100 0.108 0.000 1.057 18 T CB -0.531 68.380 68.868 0.072 0.000 0.919 18 T HN 0.300 nan 8.240 nan 0.000 0.545 19 R N 0.034 120.613 120.500 0.131 0.000 2.236 19 R HA 0.181 4.522 4.340 0.002 0.000 0.208 19 R C 2.459 178.767 176.300 0.013 0.000 1.036 19 R CA 0.833 56.969 56.100 0.060 0.000 1.001 19 R CB -0.111 30.171 30.300 -0.030 0.000 0.896 19 R HN 0.576 nan 8.270 nan 0.000 0.464 20 G N -0.381 108.422 108.800 0.004 0.000 2.865 20 G HA2 0.127 4.088 3.960 0.002 0.000 0.204 20 G HA3 0.127 4.088 3.960 0.002 0.000 0.204 20 G C 0.076 174.925 174.900 -0.084 0.000 1.140 20 G CA -0.103 44.975 45.100 -0.037 0.000 0.842 20 G HN -0.008 nan 8.290 nan 0.000 0.631 21 V N 0.711 120.584 119.914 -0.069 0.000 2.815 21 V HA 0.585 4.706 4.120 0.002 0.000 0.314 21 V C 0.336 176.397 176.094 -0.055 0.000 1.064 21 V CA -0.887 61.341 62.300 -0.120 0.000 0.952 21 V CB 1.734 33.502 31.823 -0.092 0.000 1.020 21 V HN 0.289 nan 8.190 nan 0.000 0.439 22 S N 1.915 117.581 115.700 -0.057 0.000 2.560 22 S HA 0.037 4.508 4.470 0.002 0.000 0.284 22 S C 1.299 175.927 174.600 0.047 0.000 1.327 22 S CA 0.171 58.395 58.200 0.039 0.000 1.055 22 S CB 0.363 63.659 63.200 0.160 0.000 0.868 22 S HN 0.850 nan 8.310 nan 0.000 0.506 23 K N 2.810 123.247 120.400 0.062 0.000 2.113 23 K HA -0.184 4.137 4.320 0.002 0.000 0.208 23 K C 1.520 178.168 176.600 0.081 0.000 1.047 23 K CA 1.815 58.133 56.287 0.051 0.000 0.928 23 K CB -0.164 32.353 32.500 0.029 0.000 0.716 23 K HN 0.620 nan 8.250 nan 0.000 0.446 24 Q N 0.226 120.119 119.800 0.155 0.000 2.515 24 Q HA 0.077 4.418 4.340 0.002 0.000 0.212 24 Q C 1.228 177.327 176.000 0.166 0.000 0.970 24 Q CA 0.584 56.519 55.803 0.220 0.000 0.941 24 Q CB 0.266 29.228 28.738 0.374 0.000 0.998 24 Q HN 0.375 nan 8.270 nan 0.000 0.518 25 L N -0.865 120.378 121.223 0.033 0.000 2.590 25 L HA 0.208 4.549 4.340 0.002 0.000 0.227 25 L C 0.231 177.093 176.870 -0.014 0.000 1.099 25 L CA -0.206 54.593 54.840 -0.069 0.000 0.872 25 L CB 0.169 42.112 42.059 -0.193 0.000 1.088 25 L HN 0.146 nan 8.230 nan 0.000 0.479 26 L N 1.796 123.029 121.223 0.016 0.000 2.473 26 L HA 0.152 4.493 4.340 0.002 0.000 0.268 26 L C -1.933 174.951 176.870 0.023 0.000 1.215 26 L CA -1.379 53.471 54.840 0.016 0.000 0.823 26 L CB -0.026 42.047 42.059 0.023 0.000 1.099 26 L HN -0.127 nan 8.230 nan 0.000 0.483 27 P HA 0.250 nan 4.420 nan 0.000 0.290 27 P C -0.986 176.341 177.300 0.045 0.000 1.276 27 P CA -0.372 62.742 63.100 0.023 0.000 0.808 27 P CB 1.610 33.306 31.700 -0.007 0.000 0.966 28 I N 5.756 126.381 120.570 0.091 0.000 2.412 28 I HA 0.113 4.284 4.170 0.002 0.000 0.279 28 I C 0.901 177.149 176.117 0.219 0.000 1.063 28 I CA -0.250 61.080 61.300 0.049 0.000 1.193 28 I CB -0.898 36.962 38.000 -0.232 0.000 1.370 28 I HN 0.544 nan 8.210 nan 0.000 0.479 29 Y N 5.554 125.862 120.300 0.013 0.000 2.837 29 Y HA -0.444 4.107 4.550 0.002 0.000 0.470 29 Y C 1.114 177.026 175.900 0.019 0.000 1.162 29 Y CA 2.147 60.257 58.100 0.016 0.000 2.664 29 Y CB -0.887 37.586 38.460 0.021 0.000 1.182 29 Y HN 0.649 nan 8.280 nan 0.000 0.621 30 D N 1.470 121.624 120.400 -0.411 0.000 2.433 30 D HA 0.225 4.866 4.640 0.002 0.000 0.211 30 D C -0.201 175.957 176.300 -0.237 0.000 1.114 30 D CA 0.287 53.993 54.000 -0.490 0.000 0.837 30 D CB 0.202 40.575 40.800 -0.713 0.000 0.984 30 D HN 0.504 nan 8.370 nan 0.000 0.505 31 K N 0.728 121.070 120.400 -0.096 0.000 2.375 31 K HA 0.515 4.836 4.320 0.002 0.000 0.249 31 K C -2.775 173.743 176.600 -0.136 0.000 0.942 31 K CA -2.030 54.105 56.287 -0.255 0.000 0.806 31 K CB 2.369 34.728 32.500 -0.234 0.000 1.227 31 K HN -0.203 nan 8.250 nan 0.000 0.430 35 Y N 0.958 121.303 120.300 0.075 0.000 2.315 35 Y HA -0.223 4.328 4.550 0.002 0.000 0.288 35 Y C 2.003 177.822 175.900 -0.135 0.000 1.154 35 Y CA 2.402 60.440 58.100 -0.104 0.000 1.229 35 Y CB -0.584 37.743 38.460 -0.222 0.000 0.980 35 Y HN 0.328 nan 8.280 nan 0.000 0.540 36 Y N -0.176 120.275 120.300 0.253 0.000 2.130 36 Y HA -0.114 4.437 4.550 0.002 0.000 0.287 36 Y C 0.012 176.037 175.900 0.207 0.000 1.124 36 Y CA 1.132 59.364 58.100 0.219 0.000 1.118 36 Y CB -2.085 36.490 38.460 0.192 0.000 0.994 36 Y HN 0.025 nan 8.280 nan 0.000 0.497 37 P HA -0.188 nan 4.420 nan 0.000 0.216 37 P C 1.788 179.175 177.300 0.146 0.000 1.150 37 P CA 1.295 64.548 63.100 0.255 0.000 0.837 37 P CB 0.027 31.850 31.700 0.206 0.000 0.786 38 L N 1.300 122.573 121.223 0.083 0.000 2.012 38 L HA -0.172 4.169 4.340 0.002 0.000 0.210 38 L C 2.748 179.623 176.870 0.009 0.000 1.073 38 L CA 2.615 57.448 54.840 -0.012 0.000 0.748 38 L CB -1.699 40.285 42.059 -0.125 0.000 0.891 38 L HN 0.061 nan 8.230 nan 0.000 0.431 39 S N -1.895 113.824 115.700 0.031 0.000 2.400 39 S HA -0.185 4.286 4.470 0.002 0.000 0.232 39 S C 1.961 176.634 174.600 0.121 0.000 1.025 39 S CA 1.446 59.690 58.200 0.073 0.000 0.993 39 S CB -1.178 62.077 63.200 0.091 0.000 0.808 39 S HN 0.250 nan 8.310 nan 0.000 0.478 40 V N 2.201 122.207 119.914 0.154 0.000 2.237 40 V HA -0.034 4.087 4.120 0.002 0.000 0.245 40 V C 1.907 177.999 176.094 -0.003 0.000 1.046 40 V CA 1.397 63.768 62.300 0.118 0.000 1.007 40 V CB -0.890 31.020 31.823 0.146 0.000 0.638 40 V HN 0.477 nan 8.190 nan 0.000 0.445 44 A N 0.241 123.027 122.820 -0.055 0.000 2.251 44 A HA 0.498 4.819 4.320 0.002 0.000 0.209 44 A C 1.626 179.235 177.584 0.043 0.000 1.187 44 A CA 0.990 53.013 52.037 -0.023 0.000 0.823 44 A CB -0.271 18.739 19.000 0.017 0.000 0.846 44 A HN 0.713 nan 8.150 nan 0.000 0.486 45 G N -0.557 108.296 108.800 0.090 0.000 2.147 45 G HA2 -0.218 3.743 3.960 0.002 0.000 0.244 45 G HA3 -0.218 3.743 3.960 0.002 0.000 0.244 45 G C -0.016 175.105 174.900 0.367 0.000 1.005 45 G CA 0.320 45.549 45.100 0.216 0.000 0.713 45 G HN 0.497 nan 8.290 nan 0.000 0.515 46 I N -0.103 120.633 120.570 0.277 0.000 2.315 46 I HA 0.366 4.537 4.170 0.002 0.000 0.291 46 I C 1.499 177.605 176.117 -0.019 0.000 1.006 46 I CA -0.802 60.545 61.300 0.078 0.000 1.265 46 I CB 1.230 39.225 38.000 -0.007 0.000 1.387 46 I HN 0.074 nan 8.210 nan 0.000 0.475 47 R N 3.435 123.819 120.500 -0.195 0.000 2.254 47 R HA 0.186 4.527 4.340 0.002 0.000 0.193 47 R C -0.056 176.125 176.300 -0.198 0.000 0.929 47 R CA 0.104 55.961 56.100 -0.405 0.000 1.038 47 R CB 0.379 30.315 30.300 -0.606 0.000 1.009 47 R HN 0.589 nan 8.270 nan 0.000 0.512 48 E N 1.785 121.939 120.200 -0.076 0.000 2.081 48 E HA 0.335 4.686 4.350 0.002 0.000 0.281 48 E C -0.839 175.848 176.600 0.144 0.000 0.986 48 E CA -0.111 56.325 56.400 0.059 0.000 0.796 48 E CB 1.317 31.078 29.700 0.102 0.000 1.085 48 E HN 0.081 nan 8.360 nan 0.000 0.398 49 I N 3.994 124.611 120.570 0.079 0.000 2.499 49 I HA 0.221 4.392 4.170 0.002 0.000 0.288 49 I C -0.923 175.018 176.117 -0.294 0.000 1.048 49 I CA -1.063 60.206 61.300 -0.052 0.000 1.062 49 I CB 1.595 39.521 38.000 -0.124 0.000 1.238 49 I HN 0.313 nan 8.210 nan 0.000 0.426 50 L N 7.932 128.790 121.223 -0.609 0.000 2.275 50 L HA 0.592 4.933 4.340 0.002 0.000 0.288 50 L C -0.890 175.656 176.870 -0.540 0.000 1.046 50 L CA 0.151 54.461 54.840 -0.883 0.000 0.805 50 L CB 0.873 41.992 42.059 -1.567 0.000 1.193 50 L HN 0.417 nan 8.230 nan 0.000 0.426 51 I N 6.628 126.898 120.570 -0.499 0.000 2.339 51 I HA 0.342 4.513 4.170 0.002 0.000 0.290 51 I C -0.483 175.454 176.117 -0.300 0.000 0.994 51 I CA -0.435 60.635 61.300 -0.384 0.000 1.191 51 I CB 1.373 39.125 38.000 -0.413 0.000 1.343 51 I HN 0.567 nan 8.210 nan 0.000 0.458 52 I N 6.282 126.693 120.570 -0.266 0.000 2.336 52 I HA 0.344 4.515 4.170 0.002 0.000 0.292 52 I C 0.463 176.449 176.117 -0.218 0.000 0.991 52 I CA -0.093 61.083 61.300 -0.206 0.000 1.227 52 I CB 1.685 39.573 38.000 -0.186 0.000 1.366 52 I HN 0.600 nan 8.210 nan 0.000 0.466 53 T N 0.701 115.145 114.554 -0.182 0.000 2.838 53 T HA 0.532 4.883 4.350 0.002 0.000 0.292 53 T C -0.017 174.646 174.700 -0.061 0.000 1.113 53 T CA -0.758 61.230 62.100 -0.187 0.000 1.008 53 T CB 1.702 70.379 68.868 -0.318 0.000 1.259 53 T HN 0.579 nan 8.240 nan 0.000 0.520 54 T N -1.063 113.488 114.554 -0.005 0.000 2.828 54 T HA 0.421 4.772 4.350 0.002 0.000 0.290 54 T C -1.851 172.865 174.700 0.028 0.000 1.019 54 T CA -1.372 60.738 62.100 0.016 0.000 1.031 54 T CB 0.344 69.232 68.868 0.034 0.000 1.001 54 T HN 0.369 nan 8.240 nan 0.000 0.531 55 P HA 0.005 nan 4.420 nan 0.000 0.218 55 P C 1.024 178.343 177.300 0.031 0.000 1.149 55 P CA 0.868 63.981 63.100 0.022 0.000 0.817 55 P CB 0.050 31.759 31.700 0.014 0.000 0.785 56 E N -0.665 119.551 120.200 0.027 0.000 2.112 56 E HA -0.112 4.239 4.350 0.002 0.000 0.190 56 E C 1.439 178.049 176.600 0.017 0.000 0.979 56 E CA 0.971 57.379 56.400 0.013 0.000 0.814 56 E CB -0.620 29.074 29.700 -0.010 0.000 0.762 56 E HN 0.292 nan 8.360 nan 0.000 0.460 57 D N 0.548 120.992 120.400 0.073 0.000 2.305 57 D HA -0.063 4.578 4.640 0.002 0.000 0.206 57 D C 1.542 178.045 176.300 0.337 0.000 0.974 57 D CA 0.246 54.337 54.000 0.152 0.000 0.871 57 D CB 0.008 40.993 40.800 0.310 0.000 0.947 57 D HN 0.022 nan 8.370 nan 0.000 0.516 58 K N 1.205 121.756 120.400 0.251 0.000 2.044 58 K HA -0.228 4.093 4.320 0.002 0.000 0.224 58 K C 2.056 178.744 176.600 0.146 0.000 1.056 58 K CA 2.086 58.481 56.287 0.180 0.000 0.962 58 K CB -0.705 31.818 32.500 0.038 0.000 0.730 58 K HN 0.190 nan 8.250 nan 0.000 0.453 59 G N -0.724 108.146 108.800 0.116 0.000 2.462 59 G HA2 -0.250 3.711 3.960 0.002 0.000 0.220 59 G HA3 -0.250 3.711 3.960 0.002 0.000 0.220 59 G C 1.320 176.296 174.900 0.127 0.000 1.121 59 G CA 0.883 46.030 45.100 0.079 0.000 0.758 59 G HN 0.343 nan 8.290 nan 0.000 0.559 60 Y N -0.294 120.004 120.300 -0.004 0.000 2.263 60 Y HA 0.137 4.687 4.550 0.002 0.000 0.292 60 Y C 2.418 178.258 175.900 -0.101 0.000 1.130 60 Y CA 0.457 58.506 58.100 -0.085 0.000 1.179 60 Y CB -0.378 37.982 38.460 -0.167 0.000 0.998 60 Y HN 0.215 nan 8.280 nan 0.000 0.532 61 F N 0.011 120.052 119.950 0.151 0.000 2.146 61 F HA -0.237 4.291 4.527 0.002 0.000 0.298 61 F C 2.375 178.225 175.800 0.082 0.000 1.096 61 F CA 1.543 59.631 58.000 0.147 0.000 1.275 61 F CB -0.641 38.484 39.000 0.209 0.000 1.008 61 F HN 0.025 nan 8.300 nan 0.000 0.480 62 Q N -0.142 119.686 119.800 0.046 0.000 2.084 62 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 62 Q C 2.303 178.317 176.000 0.024 0.000 0.978 62 Q CA 1.415 57.150 55.803 -0.113 0.000 0.844 62 Q CB -0.397 28.151 28.738 -0.317 0.000 0.898 62 Q HN 0.368 nan 8.270 nan 0.000 0.426 63 R N 0.618 121.111 120.500 -0.011 0.000 2.120 63 R HA -0.159 4.182 4.340 0.002 0.000 0.234 63 R C 2.035 178.334 176.300 -0.002 0.000 1.123 63 R CA 0.992 57.065 56.100 -0.046 0.000 0.975 63 R CB -0.018 30.189 30.300 -0.156 0.000 0.866 63 R HN 0.240 nan 8.270 nan 0.000 0.446 64 L N -0.424 120.832 121.223 0.055 0.000 2.357 64 L HA 0.142 4.483 4.340 0.002 0.000 0.211 64 L C 1.356 178.376 176.870 0.249 0.000 1.075 64 L CA 1.153 56.062 54.840 0.115 0.000 0.830 64 L CB 0.365 42.477 42.059 0.088 0.000 0.996 64 L HN 0.117 nan 8.230 nan 0.000 0.467 65 L N -1.200 120.203 121.223 0.301 0.000 2.672 65 L HA 0.475 4.816 4.340 0.002 0.000 0.236 65 L C 1.434 178.525 176.870 0.367 0.000 1.092 65 L CA 0.205 55.281 54.840 0.393 0.000 0.887 65 L CB -0.477 41.803 42.059 0.368 0.000 1.168 65 L HN 0.380 nan 8.230 nan 0.000 0.502 66 G N 2.375 111.344 108.800 0.282 0.000 2.574 66 G HA2 -0.406 3.555 3.960 0.002 0.000 0.282 66 G HA3 -0.406 3.555 3.960 0.002 0.000 0.282 66 G C 0.253 175.329 174.900 0.294 0.000 1.257 66 G CA 0.562 45.792 45.100 0.217 0.000 0.956 66 G HN 0.519 nan 8.290 nan 0.000 0.560 67 D N 0.465 120.983 120.400 0.197 0.000 2.340 67 D HA 0.379 5.020 4.640 0.002 0.000 0.220 67 D C 1.856 178.234 176.300 0.131 0.000 1.039 67 D CA 1.251 55.354 54.000 0.172 0.000 0.866 67 D CB -0.355 40.510 40.800 0.109 0.000 0.913 67 D HN 2.188 nan 8.370 nan 0.000 0.523 68 G N 0.306 109.219 108.800 0.187 0.000 2.179 68 G HA2 -0.386 3.575 3.960 0.002 0.000 0.260 68 G HA3 -0.386 3.575 3.960 0.002 0.000 0.260 68 G C 1.277 176.274 174.900 0.162 0.000 0.977 68 G CA 0.882 46.134 45.100 0.253 0.000 0.641 68 G HN 0.651 nan 8.290 nan 0.000 0.533 69 S N -0.180 115.556 115.700 0.061 0.000 2.442 69 S HA -0.025 4.446 4.470 0.002 0.000 0.236 69 S C 1.605 176.170 174.600 -0.058 0.000 1.007 69 S CA 1.701 59.905 58.200 0.006 0.000 0.965 69 S CB -0.100 63.100 63.200 0.000 0.000 0.773 69 S HN 0.574 nan 8.310 nan 0.000 0.504 70 E N 0.196 120.282 120.200 -0.189 0.000 2.338 70 E HA 0.050 4.401 4.350 0.002 0.000 0.197 70 E C 0.198 176.448 176.600 -0.584 0.000 1.007 70 E CA 0.823 56.952 56.400 -0.452 0.000 0.849 70 E CB -0.073 29.195 29.700 -0.719 0.000 0.774 70 E HN 0.800 nan 8.360 nan 0.000 0.506 71 F N -1.234 118.745 119.950 0.048 0.000 2.683 71 F HA 0.337 4.865 4.527 0.002 0.000 0.306 71 F C 0.985 176.844 175.800 0.098 0.000 1.102 71 F CA -0.043 58.004 58.000 0.078 0.000 1.244 71 F CB 1.084 40.102 39.000 0.031 0.000 1.029 71 F HN -0.087 nan 8.300 nan 0.000 0.545 72 G N 2.745 111.633 108.800 0.146 0.000 2.350 72 G HA2 -0.266 3.696 3.960 0.002 0.000 0.298 72 G HA3 -0.266 3.696 3.960 0.002 0.000 0.298 72 G C -0.171 174.661 174.900 -0.114 0.000 1.037 72 G CA 0.634 45.775 45.100 0.068 0.000 1.074 72 G HN 0.614 nan 8.290 nan 0.000 0.511 73 I N -5.249 115.269 120.570 -0.086 0.000 3.006 73 I HA 0.927 5.098 4.170 0.002 0.000 0.306 73 I C -0.300 175.754 176.117 -0.106 0.000 1.250 73 I CA -1.058 60.115 61.300 -0.212 0.000 0.996 73 I CB 1.767 39.670 38.000 -0.161 0.000 1.261 73 I HN 0.407 nan 8.210 nan 0.000 0.442 74 Q N 4.606 124.334 119.800 -0.121 0.000 2.465 74 Q HA 0.636 4.977 4.340 0.002 0.000 0.237 74 Q C -1.279 174.696 176.000 -0.042 0.000 1.051 74 Q CA -0.411 55.362 55.803 -0.050 0.000 0.874 74 Q CB 0.882 29.601 28.738 -0.032 0.000 1.207 74 Q HN 0.632 nan 8.270 nan 0.000 0.508 75 L N 1.890 123.078 121.223 -0.058 0.000 2.292 75 L HA 0.492 4.833 4.340 0.002 0.000 0.284 75 L C 0.324 177.072 176.870 -0.203 0.000 1.065 75 L CA -0.448 54.286 54.840 -0.177 0.000 0.806 75 L CB 1.656 43.573 42.059 -0.237 0.000 1.175 75 L HN 0.716 nan 8.230 nan 0.000 0.431 76 E N 2.212 122.227 120.200 -0.309 0.000 2.256 76 E HA 0.471 4.822 4.350 0.002 0.000 0.267 76 E C -1.669 174.664 176.600 -0.444 0.000 0.892 76 E CA -0.744 55.523 56.400 -0.221 0.000 0.775 76 E CB 2.484 32.139 29.700 -0.077 0.000 1.207 76 E HN 0.301 nan 8.360 nan 0.000 0.420 77 Y N 0.029 120.271 120.300 -0.098 0.000 2.509 77 Y HA 0.696 5.247 4.550 0.001 0.000 0.341 77 Y C -0.100 175.729 175.900 -0.118 0.000 1.038 77 Y CA -0.799 57.228 58.100 -0.120 0.000 1.089 77 Y CB 2.277 40.700 38.460 -0.063 0.000 1.241 77 Y HN 0.543 nan 8.280 nan 0.000 0.468 78 A N 1.363 124.195 122.820 0.021 0.000 2.517 78 A HA 0.606 4.927 4.320 0.002 0.000 0.297 78 A C -1.551 176.016 177.584 -0.028 0.000 1.050 78 A CA -1.040 50.983 52.037 -0.023 0.000 0.694 78 A CB 1.161 20.107 19.000 -0.089 0.000 1.277 78 A HN 0.742 nan 8.150 nan 0.000 0.400 79 E N 1.459 121.650 120.200 -0.015 0.000 2.216 79 E HA 0.403 4.754 4.350 0.002 0.000 0.279 79 E C -0.616 175.969 176.600 -0.025 0.000 0.997 79 E CA -0.606 55.783 56.400 -0.018 0.000 0.817 79 E CB 1.764 31.463 29.700 -0.001 0.000 1.096 79 E HN 0.588 nan 8.360 nan 0.000 0.393 80 Q N 4.246 124.027 119.800 -0.031 0.000 2.466 80 Q HA 0.173 4.514 4.340 0.002 0.000 0.242 80 Q C -2.059 173.934 176.000 -0.012 0.000 1.046 80 Q CA -2.182 53.605 55.803 -0.027 0.000 0.841 80 Q CB 0.947 29.661 28.738 -0.040 0.000 1.193 80 Q HN 0.244 nan 8.270 nan 0.000 0.508 81 P HA -0.203 nan 4.420 nan 0.000 0.219 81 P C -0.108 177.195 177.300 0.004 0.000 1.158 81 P CA 1.239 64.340 63.100 0.002 0.000 0.895 81 P CB 0.250 31.952 31.700 0.003 0.000 0.792 82 S N -2.505 113.196 115.700 0.003 0.000 2.540 82 S HA 0.437 4.908 4.470 0.002 0.000 0.275 82 S C -2.887 171.716 174.600 0.003 0.000 1.123 82 S CA -1.932 56.271 58.200 0.006 0.000 0.907 82 S CB 1.301 64.505 63.200 0.008 0.000 1.081 82 S HN -0.179 nan 8.310 nan 0.000 0.476 83 P HA 0.229 nan 4.420 nan 0.000 0.244 83 P C -0.576 176.728 177.300 0.007 0.000 1.723 83 P CA -0.059 63.044 63.100 0.004 0.000 1.110 83 P CB -0.345 31.358 31.700 0.005 0.000 1.972 84 D N 1.217 121.621 120.400 0.006 0.000 2.319 84 D HA 0.231 4.872 4.640 0.002 0.000 0.230 84 D C 1.355 177.664 176.300 0.015 0.000 1.094 84 D CA 0.734 54.740 54.000 0.011 0.000 0.856 84 D CB 0.166 40.973 40.800 0.011 0.000 0.915 84 D HN 0.449 nan 8.370 nan 0.000 0.517 85 G N -0.150 108.659 108.800 0.014 0.000 2.459 85 G HA2 -0.157 3.804 3.960 0.002 0.000 0.685 85 G HA3 -0.157 3.804 3.960 0.002 0.000 0.685 85 G C 0.451 175.361 174.900 0.017 0.000 1.303 85 G CA -0.752 44.362 45.100 0.023 0.000 0.907 85 G HN 0.103 nan 8.290 nan 0.000 0.632 86 L N 0.719 121.959 121.223 0.029 0.000 2.072 86 L HA 0.059 4.400 4.340 0.002 0.000 0.205 86 L C 3.343 180.226 176.870 0.021 0.000 1.079 86 L CA 1.911 56.762 54.840 0.018 0.000 0.752 86 L CB -1.067 41.019 42.059 0.044 0.000 0.906 86 L HN 0.935 nan 8.230 nan 0.000 0.436 87 A N 0.255 123.120 122.820 0.074 0.000 1.997 87 A HA -0.319 4.002 4.320 0.002 0.000 0.221 87 A C 2.268 179.943 177.584 0.151 0.000 1.172 87 A CA 2.058 54.191 52.037 0.160 0.000 0.645 87 A CB -0.730 18.336 19.000 0.110 0.000 0.813 87 A HN 0.547 nan 8.150 nan 0.000 0.454 88 Q N -0.629 119.201 119.800 0.050 0.000 2.443 88 Q HA -0.075 4.266 4.340 0.002 0.000 0.213 88 Q C 1.931 177.901 176.000 -0.050 0.000 0.982 88 Q CA 1.105 56.919 55.803 0.017 0.000 0.894 88 Q CB -0.369 28.370 28.738 0.001 0.000 0.947 88 Q HN 0.672 nan 8.270 nan 0.000 0.480 89 A N 0.013 122.731 122.820 -0.170 0.000 1.902 89 A HA -0.158 4.163 4.320 0.002 0.000 0.217 89 A C 1.546 178.889 177.584 -0.401 0.000 1.181 89 A CA 1.214 53.033 52.037 -0.364 0.000 0.623 89 A CB -0.781 17.857 19.000 -0.602 0.000 0.818 89 A HN 0.524 nan 8.150 nan 0.000 0.443 90 F N -0.098 119.835 119.950 -0.027 0.000 2.234 90 F HA -0.037 4.491 4.527 0.001 0.000 0.299 90 F C 2.077 177.878 175.800 0.001 0.000 1.087 90 F CA 0.909 58.899 58.000 -0.017 0.000 1.340 90 F CB -0.418 38.546 39.000 -0.060 0.000 1.031 90 F HN 0.121 nan 8.300 nan 0.000 0.500 91 I N 0.224 120.873 120.570 0.132 0.000 2.072 91 I HA -0.308 3.864 4.170 0.002 0.000 0.235 91 I C 2.384 178.529 176.117 0.047 0.000 1.058 91 I CA 1.514 62.864 61.300 0.083 0.000 1.320 91 I CB -0.564 37.470 38.000 0.058 0.000 1.047 91 I HN 0.028 nan 8.210 nan 0.000 0.397 92 I N 0.776 121.349 120.570 0.006 0.000 2.300 92 I HA -0.254 3.917 4.170 0.002 0.000 0.252 92 I C 2.001 178.114 176.117 -0.006 0.000 1.119 92 I CA 1.696 62.988 61.300 -0.014 0.000 1.384 92 I CB -0.678 37.291 38.000 -0.053 0.000 1.062 92 I HN 0.341 nan 8.210 nan 0.000 0.426 93 G N -0.469 108.326 108.800 -0.009 0.000 3.448 93 G HA2 0.014 3.975 3.960 0.002 0.000 0.261 93 G HA3 0.014 3.975 3.960 0.002 0.000 0.261 93 G C 1.110 176.105 174.900 0.157 0.000 1.173 93 G CA -0.280 44.849 45.100 0.049 0.000 0.835 93 G HN 0.321 nan 8.290 nan 0.000 0.534 94 E N 0.284 120.556 120.200 0.121 0.000 2.005 94 E HA -0.177 4.174 4.350 0.002 0.000 0.198 94 E C 2.805 179.475 176.600 0.116 0.000 1.010 94 E CA 1.716 58.188 56.400 0.121 0.000 0.825 94 E CB -0.253 29.500 29.700 0.087 0.000 0.769 94 E HN 0.348 nan 8.360 nan 0.000 0.456 95 T N 0.511 115.124 114.554 0.099 0.000 2.714 95 T HA -0.258 4.093 4.350 0.002 0.000 0.268 95 T C 1.584 176.345 174.700 0.102 0.000 1.036 95 T CA 1.941 64.091 62.100 0.083 0.000 1.148 95 T CB -0.694 68.220 68.868 0.077 0.000 0.856 95 T HN 0.206 nan 8.240 nan 0.000 0.462 96 F N 0.924 120.880 119.950 0.011 0.000 2.098 96 F HA 0.139 4.666 4.527 0.001 0.000 0.294 96 F C 2.174 177.986 175.800 0.022 0.000 1.107 96 F CA 0.810 58.814 58.000 0.007 0.000 1.234 96 F CB -0.308 38.685 39.000 -0.012 0.000 1.002 96 F HN 0.142 nan 8.300 nan 0.000 0.472 97 L N 0.038 121.301 121.223 0.067 0.000 2.127 97 L HA -0.262 4.079 4.340 0.002 0.000 0.211 97 L C 1.786 178.609 176.870 -0.078 0.000 1.089 97 L CA 1.422 56.253 54.840 -0.015 0.000 0.757 97 L CB -0.739 41.419 42.059 0.165 0.000 0.899 97 L HN 0.500 nan 8.230 nan 0.000 0.434 98 N N -0.796 117.883 118.700 -0.036 0.000 1.404 98 N HA -0.244 4.497 4.740 0.002 0.000 0.158 98 N C 0.831 176.342 175.510 0.002 0.000 0.802 98 N CA 1.904 54.936 53.050 -0.030 0.000 1.056 98 N CB -1.489 36.955 38.487 -0.072 0.000 1.314 98 N HN 0.281 nan 8.380 nan 0.000 0.482 99 G N 0.860 109.658 108.800 -0.004 0.000 3.377 99 G HA2 0.259 4.220 3.960 0.002 0.000 0.257 99 G HA3 0.259 4.220 3.960 0.002 0.000 0.257 99 G C 0.166 175.080 174.900 0.023 0.000 1.038 99 G CA 0.027 45.135 45.100 0.014 0.000 0.809 99 G HN 0.519 nan 8.290 nan 0.000 0.526 100 E N 1.211 121.422 120.200 0.019 0.000 2.369 100 E HA 0.223 4.574 4.350 0.002 0.000 0.255 100 E C -2.087 174.551 176.600 0.063 0.000 1.172 100 E CA -1.465 54.959 56.400 0.040 0.000 0.932 100 E CB 0.800 30.528 29.700 0.047 0.000 1.040 100 E HN 0.111 nan 8.360 nan 0.000 0.454 101 P HA 0.029 nan 4.420 nan 0.000 0.274 101 P C -0.863 176.498 177.300 0.102 0.000 1.246 101 P CA -0.184 62.971 63.100 0.093 0.000 0.795 101 P CB 1.094 32.846 31.700 0.085 0.000 1.006 102 S N -0.165 115.618 115.700 0.138 0.000 2.720 102 S HA 0.588 5.059 4.470 0.002 0.000 0.287 102 S C -1.271 173.344 174.600 0.024 0.000 1.168 102 S CA -0.735 57.542 58.200 0.129 0.000 0.832 102 S CB 1.263 64.620 63.200 0.263 0.000 1.166 102 S HN 0.739 nan 8.310 nan 0.000 0.493 103 C N 1.781 121.037 119.300 -0.073 0.000 2.505 103 C HA 0.748 5.209 4.460 0.002 0.000 0.342 103 C C -1.164 173.738 174.990 -0.147 0.000 1.121 103 C CA -0.458 58.337 59.018 -0.371 0.000 1.306 103 C CB -0.219 27.123 27.740 -0.662 0.000 1.897 103 C HN 0.953 nan 8.230 nan 0.000 0.446 104 L N 6.688 127.907 121.223 -0.006 0.000 2.295 104 L HA 0.868 5.209 4.340 0.002 0.000 0.285 104 L C -0.673 176.258 176.870 0.102 0.000 1.035 104 L CA 0.030 54.937 54.840 0.111 0.000 0.806 104 L CB 1.649 43.901 42.059 0.322 0.000 1.214 104 L HN 0.576 nan 8.230 nan 0.000 0.426 105 V N 6.619 126.570 119.914 0.061 0.000 2.525 105 V HA 0.448 4.569 4.120 0.002 0.000 0.299 105 V C -0.296 175.883 176.094 0.142 0.000 1.034 105 V CA -0.696 61.658 62.300 0.090 0.000 0.863 105 V CB 1.833 33.674 31.823 0.031 0.000 0.999 105 V HN 0.755 nan 8.190 nan 0.000 0.423 106 L N 5.458 126.812 121.223 0.218 0.000 2.461 106 L HA 0.281 4.622 4.340 0.002 0.000 0.272 106 L C 1.800 178.766 176.870 0.161 0.000 1.197 106 L CA 0.830 55.786 54.840 0.194 0.000 0.836 106 L CB 0.753 42.957 42.059 0.242 0.000 1.105 106 L HN 0.819 nan 8.230 nan 0.000 0.477 107 G N 0.715 109.585 108.800 0.116 0.000 2.572 107 G HA2 -0.166 3.795 3.960 0.002 0.000 0.216 107 G HA3 -0.166 3.795 3.960 0.002 0.000 0.216 107 G C 0.711 175.684 174.900 0.122 0.000 1.133 107 G CA 0.377 45.549 45.100 0.119 0.000 0.791 107 G HN 0.849 nan 8.290 nan 0.000 0.538 108 D N -0.432 120.021 120.400 0.088 0.000 2.427 108 D HA 0.047 4.688 4.640 0.002 0.000 0.224 108 D C -0.014 176.263 176.300 -0.037 0.000 1.157 108 D CA -0.514 53.502 54.000 0.026 0.000 0.828 108 D CB -0.666 40.133 40.800 -0.003 0.000 0.974 108 D HN 0.152 nan 8.370 nan 0.000 0.498 109 N N 0.314 119.033 118.700 0.033 0.000 2.400 109 N HA 0.365 5.106 4.740 0.002 0.000 0.288 109 N C -1.079 174.390 175.510 -0.068 0.000 1.024 109 N CA -0.680 52.336 53.050 -0.057 0.000 0.894 109 N CB 1.485 40.096 38.487 0.207 0.000 1.173 109 N HN -0.059 nan 8.380 nan 0.000 0.487 110 I N 2.981 123.346 120.570 -0.342 0.000 2.406 110 I HA 0.405 4.576 4.170 0.002 0.000 0.290 110 I C -0.931 175.044 176.117 -0.237 0.000 0.999 110 I CA -0.273 60.931 61.300 -0.161 0.000 1.124 110 I CB 0.790 38.627 38.000 -0.272 0.000 1.289 110 I HN 0.373 nan 8.210 nan 0.000 0.441 111 F N 6.552 126.625 119.950 0.205 0.000 2.532 111 F HA 0.687 5.215 4.527 0.002 0.000 0.321 111 F C -0.661 175.248 175.800 0.182 0.000 1.089 111 F CA -0.790 57.289 58.000 0.131 0.000 0.926 111 F CB 1.944 40.960 39.000 0.027 0.000 1.168 111 F HN 0.224 nan 8.300 nan 0.000 0.459 112 F N 1.513 121.512 119.950 0.082 0.000 2.651 112 F HA 0.650 5.178 4.527 0.002 0.000 0.327 112 F C -0.854 174.939 175.800 -0.012 0.000 1.133 112 F CA -0.539 57.499 58.000 0.064 0.000 1.076 112 F CB 1.370 40.510 39.000 0.233 0.000 1.315 112 F HN 0.621 nan 8.300 nan 0.000 0.499 113 G N 3.715 111.880 108.800 -1.058 0.000 2.601 113 G HA2 0.451 4.412 3.960 0.002 0.000 0.291 113 G HA3 0.451 4.412 3.960 0.002 0.000 0.291 113 G C -2.191 172.139 174.900 -0.950 0.000 1.456 113 G CA -0.861 43.547 45.100 -1.154 0.000 0.804 113 G HN 0.602 nan 8.290 nan 0.000 0.499 114 Q N -0.056 119.276 119.800 -0.780 0.000 2.314 114 Q HA 0.507 4.848 4.340 0.002 0.000 0.258 114 Q C 0.940 176.843 176.000 -0.162 0.000 0.954 114 Q CA 1.207 56.778 55.803 -0.386 0.000 0.890 114 Q CB 0.875 29.470 28.738 -0.239 0.000 1.210 114 Q HN 2.104 nan 8.270 nan 0.000 0.410 115 G N 4.143 112.935 108.800 -0.013 0.000 2.363 115 G HA2 -0.282 3.679 3.960 0.002 0.000 0.286 115 G HA3 -0.282 3.679 3.960 0.002 0.000 0.286 115 G C -0.179 174.920 174.900 0.332 0.000 0.975 115 G CA 0.483 45.654 45.100 0.118 0.000 1.309 115 G HN 0.628 nan 8.290 nan 0.000 0.491 116 F N 1.060 121.087 119.950 0.128 0.000 2.419 116 F HA 0.101 4.629 4.527 0.002 0.000 0.283 116 F C 2.387 178.247 175.800 0.100 0.000 1.044 116 F CA 1.436 59.576 58.000 0.233 0.000 1.376 116 F CB -0.560 38.566 39.000 0.210 0.000 1.131 116 F HN 0.364 nan 8.300 nan 0.000 0.585 117 S N 1.879 117.586 115.700 0.012 0.000 2.381 117 S HA -0.215 4.256 4.470 0.002 0.000 0.230 117 S C -0.526 174.007 174.600 -0.111 0.000 1.052 117 S CA 1.753 59.872 58.200 -0.135 0.000 1.068 117 S CB -2.233 60.934 63.200 -0.056 0.000 0.918 117 S HN 0.308 nan 8.310 nan 0.000 0.448 118 P HA -0.119 nan 4.420 nan 0.000 0.210 118 P C 1.558 178.844 177.300 -0.022 0.000 1.189 118 P CA 1.215 64.305 63.100 -0.017 0.000 0.920 118 P CB -0.129 31.577 31.700 0.009 0.000 0.782 119 K N -0.241 120.157 120.400 -0.003 0.000 2.127 119 K HA -0.233 4.088 4.320 0.002 0.000 0.212 119 K C 2.002 178.579 176.600 -0.037 0.000 1.050 119 K CA 1.685 57.963 56.287 -0.014 0.000 0.929 119 K CB -0.828 31.705 32.500 0.055 0.000 0.715 119 K HN 0.033 nan 8.250 nan 0.000 0.457 120 L N 0.372 121.503 121.223 -0.154 0.000 1.961 120 L HA -0.239 4.102 4.340 0.002 0.000 0.210 120 L C 2.763 179.574 176.870 -0.099 0.000 1.072 120 L CA 1.355 56.074 54.840 -0.201 0.000 0.749 120 L CB -0.546 41.265 42.059 -0.413 0.000 0.889 120 L HN 0.202 nan 8.230 nan 0.000 0.432 121 R N -0.766 119.693 120.500 -0.068 0.000 2.112 121 R HA -0.260 4.081 4.340 0.002 0.000 0.242 121 R C 2.238 178.523 176.300 -0.025 0.000 1.137 121 R CA 1.965 58.049 56.100 -0.028 0.000 0.944 121 R CB -1.472 28.814 30.300 -0.022 0.000 0.857 121 R HN 0.555 nan 8.270 nan 0.000 0.435 122 H N 0.846 119.851 119.070 -0.108 0.000 2.265 122 H HA -0.183 4.374 4.556 0.002 0.000 0.293 122 H C 2.109 177.334 175.328 -0.172 0.000 1.089 122 H CA 2.528 58.505 56.048 -0.119 0.000 1.244 122 H CB -0.253 29.439 29.762 -0.117 0.000 1.355 122 H HN 0.162 nan 8.280 nan 0.000 0.485 123 V N 1.212 121.026 119.914 -0.168 0.000 2.568 123 V HA -0.136 3.985 4.120 0.002 0.000 0.253 123 V C 2.633 178.466 176.094 -0.435 0.000 1.072 123 V CA 2.559 64.615 62.300 -0.408 0.000 1.084 123 V CB -1.223 30.240 31.823 -0.601 0.000 0.676 123 V HN 0.588 nan 8.190 nan 0.000 0.469 124 A N -0.469 122.205 122.820 -0.243 0.000 2.238 124 A HA 0.543 4.864 4.320 0.002 0.000 0.208 124 A C 2.013 179.579 177.584 -0.030 0.000 1.177 124 A CA 1.109 53.153 52.037 0.012 0.000 0.804 124 A CB -0.341 18.756 19.000 0.162 0.000 0.823 124 A HN 1.264 nan 8.150 nan 0.000 0.482 125 A N -0.326 122.413 122.820 -0.136 0.000 2.345 125 A HA 0.264 4.585 4.320 0.002 0.000 0.225 125 A C 0.877 178.376 177.584 -0.142 0.000 1.243 125 A CA -0.371 51.588 52.037 -0.130 0.000 0.875 125 A CB -0.016 nan 19.000 nan 0.000 0.929 125 A HN 0.383 nan 8.150 nan 0.000 0.502 126 R N 1.190 121.603 120.500 -0.143 0.000 2.230 126 R HA 0.441 4.782 4.340 0.002 0.000 0.337 126 R C -0.103 176.173 176.300 -0.040 0.000 1.063 126 R CA 0.430 56.459 56.100 -0.118 0.000 0.935 126 R CB 0.510 30.713 30.300 -0.162 0.000 1.121 126 R HN 0.312 nan 8.270 nan 0.000 0.486 127 T N 1.641 116.179 114.554 -0.026 0.000 2.729 127 T HA 0.486 4.837 4.350 0.002 0.000 0.296 127 T C 0.380 175.087 174.700 0.012 0.000 0.928 127 T CA 0.404 62.509 62.100 0.007 0.000 1.045 127 T CB 0.424 nan 68.868 nan 0.000 0.902 127 T HN 0.737 nan 8.240 nan 0.000 0.500 128 E N 0.813 121.035 120.200 0.037 0.000 7.591 128 E HA 0.477 4.828 4.350 0.002 0.000 0.475 128 E C 1.068 177.704 176.600 0.060 0.000 0.643 128 E CA 0.521 56.954 56.400 0.055 0.000 1.612 128 E CB -1.813 nan 29.700 nan 0.000 0.947 128 E HN 3.049 nan 8.360 nan 0.000 0.262 129 G N -0.655 108.222 108.800 0.129 0.000 2.482 129 G HA2 0.592 4.553 3.960 0.002 0.000 0.214 129 G HA3 0.592 4.553 3.960 0.002 0.000 0.214 129 G C 0.421 175.357 174.900 0.059 0.000 1.271 129 G CA 1.585 46.770 45.100 0.141 0.000 0.944 129 G HN 2.904 nan 8.290 nan 0.000 0.568 130 A N -1.537 121.223 122.820 -0.099 0.000 2.518 130 A HA 0.784 5.105 4.320 0.002 0.000 0.295 130 A C -0.388 177.050 177.584 -0.242 0.000 1.052 130 A CA 0.875 52.712 52.037 -0.333 0.000 0.824 130 A CB 1.098 19.597 19.000 -0.834 0.000 1.325 130 A HN 1.741 nan 8.150 nan 0.000 0.394 131 T N 1.907 116.320 114.554 -0.235 0.000 2.855 131 T HA 0.723 5.074 4.350 0.002 0.000 0.281 131 T C 0.111 174.711 174.700 -0.166 0.000 1.007 131 T CA -0.255 61.685 62.100 -0.266 0.000 1.009 131 T CB 1.468 70.093 68.868 -0.406 0.000 0.983 131 T HN 1.789 nan 8.240 nan 0.000 0.455 132 V N -0.214 119.566 119.914 -0.224 0.000 2.914 132 V HA 0.844 4.965 4.120 0.002 0.000 0.314 132 V C -1.650 174.317 176.094 -0.211 0.000 1.084 132 V CA -1.239 61.036 62.300 -0.042 0.000 0.963 132 V CB 1.655 33.494 31.823 0.026 0.000 1.025 132 V HN 0.679 nan 8.190 nan 0.000 0.432 133 F N 2.247 122.075 119.950 -0.203 0.000 2.402 133 F HA 0.828 5.356 4.527 0.002 0.000 0.355 133 F C 1.017 176.726 175.800 -0.151 0.000 1.123 133 F CA -0.269 57.620 58.000 -0.184 0.000 1.021 133 F CB 1.584 40.489 39.000 -0.160 0.000 1.160 133 F HN 0.921 nan 8.300 nan 0.000 0.451 134 G N 1.903 110.709 108.800 0.011 0.000 2.451 134 G HA2 0.434 4.395 3.960 0.002 0.000 0.303 134 G HA3 0.434 4.395 3.960 0.002 0.000 0.303 134 G C -2.229 172.901 174.900 0.383 0.000 1.166 134 G CA -0.393 44.798 45.100 0.152 0.000 0.884 134 G HN 0.542 nan 8.290 nan 0.000 0.514 135 Y N -0.399 120.004 120.300 0.172 0.000 2.513 135 Y HA 0.342 4.893 4.550 0.002 0.000 0.340 135 Y C -0.028 175.786 175.900 -0.142 0.000 1.055 135 Y CA -0.863 57.272 58.100 0.059 0.000 1.020 135 Y CB 1.838 40.229 38.460 -0.116 0.000 1.301 135 Y HN 0.494 nan 8.280 nan 0.000 0.453 136 Q N 4.836 124.120 119.800 -0.861 0.000 2.286 136 Q HA 0.473 4.814 4.340 0.002 0.000 0.265 136 Q C -0.157 175.635 176.000 -0.347 0.000 1.080 136 Q CA 0.158 55.436 55.803 -0.876 0.000 0.906 136 Q CB 0.801 28.920 28.738 -1.032 0.000 1.227 136 Q HN 0.689 nan 8.270 nan 0.000 0.409 140 P HA -0.058 nan 4.420 nan 0.000 0.234 140 P C 0.672 178.013 177.300 0.067 0.000 1.162 140 P CA 0.921 64.056 63.100 0.060 0.000 0.759 140 P CB 0.529 32.257 31.700 0.046 0.000 0.813 141 E N -0.330 119.903 120.200 0.056 0.000 2.022 141 E HA -0.021 4.330 4.350 0.002 0.000 0.190 141 E C 2.227 178.864 176.600 0.063 0.000 0.973 141 E CA 1.128 57.561 56.400 0.054 0.000 0.816 141 E CB -1.194 28.531 29.700 0.041 0.000 0.781 141 E HN 0.011 nan 8.360 nan 0.000 0.456 142 R N 0.709 121.244 120.500 0.059 0.000 2.389 142 R HA 0.289 4.630 4.340 0.002 0.000 0.210 142 R C 0.330 176.683 176.300 0.089 0.000 1.157 142 R CA 1.127 57.265 56.100 0.063 0.000 1.169 142 R CB -1.839 28.488 30.300 0.046 0.000 1.004 142 R HN 0.177 nan 8.270 nan 0.000 0.482 143 F N -2.328 117.686 119.950 0.106 0.000 2.613 143 F HA 0.744 5.272 4.527 0.002 0.000 0.310 143 F C 0.786 176.668 175.800 0.136 0.000 1.085 143 F CA -1.866 56.219 58.000 0.142 0.000 0.945 143 F CB 1.150 40.256 39.000 0.176 0.000 1.298 143 F HN 0.294 nan 8.300 nan 0.000 0.455 144 G N 1.471 110.362 108.800 0.151 0.000 2.354 144 G HA2 0.545 4.506 3.960 0.002 0.000 0.266 144 G HA3 0.545 4.506 3.960 0.002 0.000 0.266 144 G C -0.409 174.580 174.900 0.149 0.000 1.242 144 G CA 0.018 45.206 45.100 0.147 0.000 0.923 144 G HN 1.374 nan 8.290 nan 0.000 0.476 145 V N 0.976 120.978 119.914 0.146 0.000 2.617 145 V HA 0.798 4.919 4.120 0.002 0.000 0.298 145 V C 0.540 176.745 176.094 0.184 0.000 1.048 145 V CA -0.823 61.580 62.300 0.171 0.000 0.964 145 V CB 1.031 32.949 31.823 0.157 0.000 1.004 145 V HN 0.886 nan 8.190 nan 0.000 0.466 146 V N 2.155 122.212 119.914 0.239 0.000 2.569 146 V HA 0.709 4.830 4.120 0.002 0.000 0.301 146 V C -0.352 175.975 176.094 0.387 0.000 1.044 146 V CA -0.741 61.702 62.300 0.238 0.000 0.874 146 V CB 1.620 33.533 31.823 0.150 0.000 1.002 146 V HN 0.905 nan 8.190 nan 0.000 0.424 147 E N 3.470 123.855 120.200 0.307 0.000 2.292 147 E HA 0.918 5.269 4.350 0.002 0.000 0.258 147 E C -0.933 175.919 176.600 0.421 0.000 1.115 147 E CA -0.190 56.360 56.400 0.250 0.000 0.929 147 E CB 1.809 31.558 29.700 0.082 0.000 1.161 147 E HN 1.232 nan 8.360 nan 0.000 0.453 148 F N -2.449 117.469 119.950 -0.055 0.000 3.198 148 F HA 0.497 5.025 4.527 0.002 0.000 0.333 148 F C -1.428 174.319 175.800 -0.089 0.000 1.072 148 F CA -0.306 57.644 58.000 -0.084 0.000 0.846 148 F CB 0.130 39.045 39.000 -0.141 0.000 1.557 148 F HN 0.516 nan 8.300 nan 0.000 0.446 149 D N -1.586 118.843 120.400 0.048 0.000 2.639 149 D HA 0.570 5.211 4.640 0.002 0.000 0.271 149 D C -0.725 175.602 176.300 0.045 0.000 1.254 149 D CA -0.070 53.908 54.000 -0.037 0.000 0.810 149 D CB 0.750 41.512 40.800 -0.064 0.000 1.351 149 D HN 1.866 nan 8.370 nan 0.000 0.427 150 D N -1.623 118.781 120.400 0.007 0.000 6.363 150 D HA 0.332 4.973 4.640 0.002 0.000 0.146 150 D C 1.269 177.570 176.300 0.003 0.000 1.113 150 D CA 2.669 56.670 54.000 0.002 0.000 0.737 150 D CB -1.871 38.922 40.800 -0.012 0.000 1.417 150 D HN 2.362 nan 8.370 nan 0.000 0.812 151 N N -1.670 117.022 118.700 -0.014 0.000 2.994 151 N HA 0.230 4.971 4.740 0.002 0.000 0.221 151 N C 2.526 178.008 175.510 -0.046 0.000 0.900 151 N CA 2.023 55.050 53.050 -0.038 0.000 1.008 151 N CB -2.299 nan 38.487 nan 0.000 1.053 151 N HN 2.634 nan 8.380 nan 0.000 0.580 152 F N -1.984 117.975 119.950 0.014 0.000 2.547 152 F HA 0.144 4.672 4.527 0.002 0.000 0.723 152 F C 2.512 178.341 175.800 0.049 0.000 0.486 152 F CA 4.882 62.901 58.000 0.032 0.000 0.723 152 F CB -2.173 nan 39.000 nan 0.000 1.597 152 F HN 2.816 nan 8.300 nan 0.000 0.271 153 R N -0.317 120.163 120.500 -0.034 0.000 3.793 153 R HA 0.342 4.683 4.340 0.002 0.000 0.318 153 R C 1.592 177.908 176.300 0.027 0.000 0.729 153 R CA 3.402 59.501 56.100 -0.001 0.000 1.731 153 R CB -2.475 nan 30.300 nan 0.000 1.879 153 R HN 3.671 nan 8.270 nan 0.000 0.498 154 A N -3.099 119.773 122.820 0.086 0.000 2.435 154 A HA 0.522 4.843 4.320 0.002 0.000 0.686 154 A C 1.145 178.796 177.584 0.110 0.000 0.138 154 A CA 1.316 53.431 52.037 0.130 0.000 0.024 154 A CB -1.787 nan 19.000 nan 0.000 3.974 154 A HN 2.399 nan 8.150 nan 0.000 0.548 155 I N 0.330 120.970 120.570 0.117 0.000 4.139 155 I HA 0.700 4.871 4.170 0.002 0.000 0.335 155 I C 0.881 177.042 176.117 0.073 0.000 1.327 155 I CA 1.603 62.947 61.300 0.074 0.000 1.112 155 I CB -0.951 37.077 38.000 0.047 0.000 1.058 155 I HN 2.314 nan 8.210 nan 0.000 0.396 156 S N -1.317 114.440 115.700 0.095 0.000 2.578 156 S HA 0.712 5.183 4.470 0.002 0.000 0.285 156 S C -0.970 173.697 174.600 0.111 0.000 1.126 156 S CA 0.213 58.467 58.200 0.090 0.000 0.878 156 S CB 0.470 63.714 63.200 0.074 0.000 1.091 156 S HN 1.858 nan 8.310 nan 0.000 0.450 157 L N -0.792 120.494 121.223 0.105 0.000 2.679 157 L HA 0.966 5.307 4.340 0.002 0.000 0.238 157 L C 0.258 177.192 176.870 0.107 0.000 1.330 157 L CA 0.014 54.924 54.840 0.118 0.000 0.935 157 L CB -0.615 41.519 42.059 0.125 0.000 1.243 157 L HN 1.250 nan 8.230 nan 0.000 0.484 158 E N 0.690 120.950 120.200 0.101 0.000 2.070 158 E HA 0.464 4.815 4.350 0.002 0.000 0.282 158 E C -0.068 176.589 176.600 0.096 0.000 1.104 158 E CA -0.378 56.075 56.400 0.088 0.000 0.876 158 E CB 0.522 30.269 29.700 0.077 0.000 1.055 158 E HN 0.782 nan 8.360 nan 0.000 0.401 159 E N 1.299 121.555 120.200 0.093 0.000 2.249 159 E HA 0.439 4.790 4.350 0.002 0.000 0.280 159 E C 0.303 176.952 176.600 0.082 0.000 1.016 159 E CA 0.446 56.905 56.400 0.098 0.000 0.830 159 E CB 0.919 30.681 29.700 0.103 0.000 1.081 159 E HN 0.841 nan 8.360 nan 0.000 0.395 160 K N 2.462 122.911 120.400 0.083 0.000 3.150 160 K HA -0.110 4.211 4.320 0.002 0.000 0.267 160 K C -2.430 174.207 176.600 0.061 0.000 1.028 160 K CA 0.925 57.253 56.287 0.069 0.000 0.753 160 K CB -2.785 29.752 32.500 0.061 0.000 1.288 160 K HN 0.509 nan 8.250 nan 0.000 0.473 161 P HA 0.161 nan 4.420 nan 0.000 0.261 161 P C 1.011 178.339 177.300 0.046 0.000 1.183 161 P CA 0.970 64.104 63.100 0.057 0.000 0.761 161 P CB 0.852 32.590 31.700 0.062 0.000 0.785 162 K N 1.773 122.197 120.400 0.040 0.000 2.362 162 K HA 0.035 4.356 4.320 0.002 0.000 0.200 162 K C 1.870 178.488 176.600 0.030 0.000 1.046 162 K CA 2.422 58.729 56.287 0.033 0.000 0.952 162 K CB -0.772 31.745 32.500 0.030 0.000 0.753 162 K HN 0.706 nan 8.250 nan 0.000 0.466 163 Q N -1.439 118.380 119.800 0.032 0.000 1.917 163 Q HA 0.188 4.529 4.340 0.002 0.000 0.188 163 Q C -0.463 175.555 176.000 0.029 0.000 0.674 163 Q CA 0.522 56.342 55.803 0.028 0.000 0.789 163 Q CB -0.111 28.641 28.738 0.023 0.000 1.231 163 Q HN 0.621 nan 8.270 nan 0.000 0.408 164 P HA 0.624 nan 4.420 nan 0.000 0.236 164 P C 0.750 178.077 177.300 0.044 0.000 1.149 164 P CA 2.138 65.258 63.100 0.034 0.000 0.778 164 P CB 0.064 31.781 31.700 0.028 0.000 1.692 165 K N -0.455 119.972 120.400 0.046 0.000 1.860 165 K HA -0.096 4.226 4.320 0.002 0.000 0.320 165 K C 0.615 177.253 176.600 0.065 0.000 1.716 165 K CA 1.468 57.791 56.287 0.060 0.000 0.609 165 K CB -2.531 nan 32.500 nan 0.000 0.915 165 K HN 0.830 nan 8.250 nan 0.000 0.766 166 S N 0.337 116.099 115.700 0.104 0.000 2.786 166 S HA 0.628 5.099 4.470 0.002 0.000 0.307 166 S C 0.849 175.538 174.600 0.147 0.000 1.121 166 S CA 0.541 58.825 58.200 0.140 0.000 0.975 166 S CB 1.101 64.432 63.200 0.218 0.000 1.220 166 S HN 1.460 nan 8.310 nan 0.000 0.550 167 N N -0.782 118.004 118.700 0.143 0.000 2.234 167 N HA 0.184 4.925 4.740 0.002 0.000 0.227 167 N C -1.205 174.265 175.510 -0.066 0.000 1.151 167 N CA -0.474 52.579 53.050 0.005 0.000 0.865 167 N CB 0.105 38.524 38.487 -0.113 0.000 1.066 167 N HN 0.427 nan 8.380 nan 0.000 0.515 168 W N 2.333 123.701 121.300 0.113 0.000 2.367 168 W HA 0.565 5.226 4.660 0.002 0.000 0.329 168 W C 0.132 176.705 176.519 0.090 0.000 1.066 168 W CA -0.626 56.790 57.345 0.118 0.000 1.435 168 W CB 0.527 30.116 29.460 0.214 0.000 1.296 168 W HN 0.026 nan 8.180 nan 0.000 0.401 169 A N 2.420 125.362 122.820 0.204 0.000 2.386 169 A HA 0.538 4.859 4.320 0.002 0.000 0.248 169 A C -0.430 177.193 177.584 0.065 0.000 1.082 169 A CA -0.415 51.704 52.037 0.136 0.000 0.789 169 A CB 0.529 19.604 19.000 0.126 0.000 1.025 169 A HN 0.393 nan 8.150 nan 0.000 0.490 170 V N 2.189 122.124 119.914 0.035 0.000 2.427 170 V HA 0.430 4.551 4.120 0.002 0.000 0.286 170 V C 0.995 176.996 176.094 -0.154 0.000 1.034 170 V CA 0.178 62.466 62.300 -0.020 0.000 0.893 170 V CB 1.484 33.364 31.823 0.095 0.000 0.982 170 V HN 1.202 nan 8.190 nan 0.000 0.452 171 T N 1.997 116.353 114.554 -0.330 0.000 2.771 171 T HA 0.340 4.691 4.350 0.002 0.000 0.290 171 T C 1.100 175.680 174.700 -0.201 0.000 1.005 171 T CA 0.110 61.966 62.100 -0.408 0.000 0.944 171 T CB 1.174 69.701 68.868 -0.569 0.000 1.147 171 T HN 0.794 nan 8.240 nan 0.000 0.534 172 G N -0.137 108.729 108.800 0.110 0.000 3.374 172 G HA2 0.388 4.349 3.960 0.002 0.000 0.252 172 G HA3 0.388 4.349 3.960 0.002 0.000 0.252 172 G C -0.229 174.609 174.900 -0.102 0.000 1.326 172 G CA -0.288 44.855 45.100 0.071 0.000 1.133 172 G HN 0.584 nan 8.290 nan 0.000 0.528 173 L N 0.997 121.968 121.223 -0.420 0.000 2.337 173 L HA 0.603 4.944 4.340 0.002 0.000 0.269 173 L C -1.449 175.173 176.870 -0.413 0.000 1.018 173 L CA -1.696 52.889 54.840 -0.424 0.000 0.876 173 L CB 0.289 41.904 42.059 -0.740 0.000 1.236 173 L HN 0.135 nan 8.230 nan 0.000 0.436 174 Y N 3.843 124.127 120.300 -0.027 0.000 2.468 174 Y HA 0.694 5.245 4.550 0.002 0.000 0.342 174 Y C -0.642 175.042 175.900 -0.359 0.000 1.021 174 Y CA -0.808 57.227 58.100 -0.108 0.000 1.079 174 Y CB 1.584 39.935 38.460 -0.182 0.000 1.226 174 Y HN 0.315 nan 8.280 nan 0.000 0.460 175 F N 1.134 120.841 119.950 -0.406 0.000 2.551 175 F HA 0.639 5.167 4.527 0.002 0.000 0.316 175 F C -0.729 174.644 175.800 -0.710 0.000 1.089 175 F CA -1.337 56.448 58.000 -0.359 0.000 0.915 175 F CB 1.352 40.262 39.000 -0.151 0.000 1.186 175 F HN 0.455 nan 8.300 nan 0.000 0.456 176 Y N -0.478 119.857 120.300 0.059 0.000 3.175 176 Y HA 0.539 5.091 4.550 0.002 0.000 0.294 176 Y C -1.032 174.853 175.900 -0.025 0.000 1.750 176 Y CA -0.984 57.046 58.100 -0.117 0.000 1.054 176 Y CB 1.328 39.643 38.460 -0.242 0.000 1.465 176 Y HN 0.510 nan 8.280 nan 0.000 0.535 177 D N -2.139 118.376 120.400 0.192 0.000 2.599 177 D HA 0.258 4.899 4.640 0.002 0.000 0.252 177 D C -0.045 176.300 176.300 0.074 0.000 1.232 177 D CA -0.457 53.617 54.000 0.124 0.000 0.819 177 D CB 1.069 41.944 40.800 0.124 0.000 1.401 177 D HN 0.333 nan 8.370 nan 0.000 0.429 178 S N 0.095 115.826 115.700 0.053 0.000 2.426 178 S HA -0.341 4.130 4.470 0.002 0.000 0.259 178 S C 2.185 176.774 174.600 -0.019 0.000 1.096 178 S CA 3.179 61.394 58.200 0.024 0.000 1.219 178 S CB -1.395 61.823 63.200 0.030 0.000 1.124 178 S HN 0.913 nan 8.310 nan 0.000 0.436 179 K N 0.976 121.362 120.400 -0.024 0.000 2.521 179 K HA -0.066 4.255 4.320 0.002 0.000 0.198 179 K C 1.970 178.406 176.600 -0.273 0.000 1.046 179 K CA 1.463 57.713 56.287 -0.062 0.000 0.931 179 K CB -1.592 30.893 32.500 -0.025 0.000 0.764 179 K HN 0.343 nan 8.250 nan 0.000 0.487 180 V N -0.041 119.687 119.914 -0.309 0.000 2.307 180 V HA -0.200 3.921 4.120 0.002 0.000 0.245 180 V C 2.242 178.094 176.094 -0.404 0.000 1.045 180 V CA 2.052 64.022 62.300 -0.551 0.000 1.024 180 V CB -0.026 31.349 31.823 -0.748 0.000 0.651 180 V HN 0.457 nan 8.190 nan 0.000 0.449 181 V N 0.094 119.912 119.914 -0.160 0.000 2.490 181 V HA -0.180 3.941 4.120 0.002 0.000 0.250 181 V C 2.606 178.710 176.094 0.015 0.000 1.061 181 V CA 2.036 64.331 62.300 -0.008 0.000 1.064 181 V CB -0.712 31.147 31.823 0.061 0.000 0.670 181 V HN 0.584 nan 8.190 nan 0.000 0.461 182 E N 0.105 120.324 120.200 0.032 0.000 2.000 182 E HA -0.218 4.133 4.350 0.002 0.000 0.199 182 E C 2.207 178.892 176.600 0.141 0.000 1.011 182 E CA 2.028 58.488 56.400 0.099 0.000 0.836 182 E CB -0.497 29.306 29.700 0.172 0.000 0.778 182 E HN 0.741 nan 8.360 nan 0.000 0.462 183 Y N 0.476 120.684 120.300 -0.154 0.000 2.228 183 Y HA -0.287 4.263 4.550 0.001 0.000 0.285 183 Y C 2.427 178.259 175.900 -0.114 0.000 1.178 183 Y CA 0.421 58.429 58.100 -0.153 0.000 1.202 183 Y CB -0.261 38.078 38.460 -0.201 0.000 0.974 183 Y HN 0.150 nan 8.280 nan 0.000 0.527 184 A N 0.579 123.424 122.820 0.041 0.000 1.873 184 A HA -0.192 4.129 4.320 0.002 0.000 0.215 184 A C 2.075 179.693 177.584 0.058 0.000 1.186 184 A CA 1.568 53.631 52.037 0.042 0.000 0.616 184 A CB -0.528 18.523 19.000 0.086 0.000 0.823 184 A HN 0.353 nan 8.150 nan 0.000 0.442 185 K N -0.047 120.385 120.400 0.052 0.000 2.218 185 K HA -0.170 4.151 4.320 0.002 0.000 0.205 185 K C 0.519 177.133 176.600 0.023 0.000 1.046 185 K CA 1.411 57.721 56.287 0.039 0.000 0.933 185 K CB -0.132 32.388 32.500 0.033 0.000 0.728 185 K HN 0.860 nan 8.250 nan 0.000 0.454 186 Q N 0.459 120.268 119.800 0.015 0.000 2.456 186 Q HA 0.423 4.764 4.340 0.002 0.000 0.252 186 Q C -1.343 174.659 176.000 0.004 0.000 1.042 186 Q CA -0.674 55.127 55.803 -0.003 0.000 0.766 186 Q CB 1.419 30.137 28.738 -0.033 0.000 1.196 186 Q HN -0.197 nan 8.270 nan 0.000 0.504 187 V N 0.650 120.572 119.914 0.014 0.000 2.789 187 V HA 0.597 4.718 4.120 0.002 0.000 0.300 187 V C -0.504 175.602 176.094 0.020 0.000 1.184 187 V CA -0.718 61.594 62.300 0.021 0.000 0.930 187 V CB 1.280 33.125 31.823 0.037 0.000 1.041 187 V HN 0.768 nan 8.190 nan 0.000 0.430 188 K N 3.958 124.368 120.400 0.017 0.000 2.174 188 K HA 0.799 5.120 4.320 0.002 0.000 0.275 188 K C -2.653 173.960 176.600 0.022 0.000 1.015 188 K CA -1.668 54.629 56.287 0.017 0.000 0.933 188 K CB 0.288 32.795 32.500 0.013 0.000 1.025 188 K HN 0.602 nan 8.250 nan 0.000 0.463 189 P HA 0.046 nan 4.420 nan 0.000 0.263 189 P C 0.154 177.469 177.300 0.025 0.000 1.195 189 P CA -0.078 63.036 63.100 0.024 0.000 0.762 189 P CB 0.696 32.409 31.700 0.020 0.000 0.799 190 S N 1.654 117.372 115.700 0.029 0.000 2.598 190 S HA 0.185 4.656 4.470 0.002 0.000 0.256 190 S C 1.793 176.410 174.600 0.027 0.000 1.350 190 S CA 0.243 58.461 58.200 0.031 0.000 0.984 190 S CB 0.012 63.234 63.200 0.037 0.000 0.930 190 S HN 0.496 nan 8.310 nan 0.000 0.577 191 E N 1.091 121.308 120.200 0.027 0.000 2.049 191 E HA -0.196 4.156 4.350 0.002 0.000 0.198 191 E C 2.589 179.204 176.600 0.024 0.000 1.007 191 E CA 2.865 59.280 56.400 0.024 0.000 0.809 191 E CB -1.966 27.749 29.700 0.025 0.000 0.749 191 E HN 1.013 nan 8.360 nan 0.000 0.450 192 R N -0.600 119.916 120.500 0.026 0.000 2.119 192 R HA 0.158 4.499 4.340 0.002 0.000 0.246 192 R C 2.418 178.732 176.300 0.023 0.000 1.146 192 R CA 2.162 58.277 56.100 0.025 0.000 0.962 192 R CB -1.325 28.992 30.300 0.028 0.000 0.863 192 R HN 1.980 nan 8.270 nan 0.000 0.442 193 G N 0.261 109.075 108.800 0.024 0.000 2.754 193 G HA2 0.021 3.983 3.960 0.002 0.000 0.215 193 G HA3 0.021 3.983 3.960 0.002 0.000 0.215 193 G C -0.512 174.402 174.900 0.023 0.000 1.121 193 G CA 0.130 45.243 45.100 0.022 0.000 0.954 193 G HN 1.176 nan 8.290 nan 0.000 0.511 194 E N -0.020 120.196 120.200 0.026 0.000 2.378 194 E HA 0.443 4.794 4.350 0.002 0.000 0.283 194 E C -0.043 176.577 176.600 0.032 0.000 0.979 194 E CA -1.437 54.980 56.400 0.027 0.000 0.795 194 E CB 1.082 30.798 29.700 0.027 0.000 1.221 194 E HN 0.222 nan 8.360 nan 0.000 0.428 195 L N 2.592 123.835 121.223 0.032 0.000 2.623 195 L HA 0.111 4.452 4.340 0.002 0.000 0.281 195 L C 0.107 177.005 176.870 0.046 0.000 1.150 195 L CA 0.138 55.002 54.840 0.039 0.000 0.965 195 L CB -0.694 41.390 42.059 0.041 0.000 1.303 195 L HN 0.442 nan 8.230 nan 0.000 0.467 196 E N 2.788 123.018 120.200 0.049 0.000 2.259 196 E HA 0.004 4.355 4.350 0.002 0.000 0.281 196 E C 0.916 177.551 176.600 0.057 0.000 1.037 196 E CA -0.298 56.136 56.400 0.057 0.000 0.854 196 E CB 2.287 32.024 29.700 0.062 0.000 1.051 196 E HN 0.505 nan 8.360 nan 0.000 0.409 197 I N 3.235 123.834 120.570 0.049 0.000 2.423 197 I HA -0.263 3.908 4.170 0.002 0.000 0.254 197 I C 1.797 177.929 176.117 0.025 0.000 1.151 197 I CA 1.615 62.920 61.300 0.008 0.000 1.421 197 I CB -0.017 37.920 38.000 -0.106 0.000 1.079 197 I HN 0.433 nan 8.210 nan 0.000 0.431 198 T N -0.169 114.428 114.554 0.072 0.000 2.746 198 T HA -0.161 4.190 4.350 0.002 0.000 0.267 198 T C 2.056 176.817 174.700 0.100 0.000 1.039 198 T CA 1.784 63.947 62.100 0.105 0.000 1.142 198 T CB -0.281 68.656 68.868 0.114 0.000 0.866 198 T HN 0.411 nan 8.240 nan 0.000 0.444 199 S N 1.038 116.786 115.700 0.081 0.000 2.383 199 S HA -0.041 4.430 4.470 0.002 0.000 0.229 199 S C 1.974 176.634 174.600 0.099 0.000 1.030 199 S CA 0.980 59.226 58.200 0.077 0.000 1.002 199 S CB -0.403 62.831 63.200 0.057 0.000 0.829 199 S HN 0.457 nan 8.310 nan 0.000 0.467 200 I N 1.751 122.379 120.570 0.096 0.000 2.439 200 I HA -0.130 4.041 4.170 0.002 0.000 0.251 200 I C 1.870 178.148 176.117 0.269 0.000 1.139 200 I CA 0.749 62.131 61.300 0.135 0.000 1.438 200 I CB -0.323 37.660 38.000 -0.028 0.000 1.085 200 I HN 0.233 nan 8.210 nan 0.000 0.427 201 N N 0.400 119.228 118.700 0.214 0.000 2.409 201 N HA -0.082 4.659 4.740 0.002 0.000 0.179 201 N C 1.144 176.816 175.510 0.270 0.000 1.032 201 N CA 0.443 53.657 53.050 0.274 0.000 0.898 201 N CB -0.136 38.478 38.487 0.213 0.000 0.971 201 N HN 0.305 nan 8.380 nan 0.000 0.441 205 L N 1.483 122.859 121.223 0.254 0.000 2.027 205 L HA -0.062 4.279 4.340 0.002 0.000 0.206 205 L C 1.851 178.784 176.870 0.104 0.000 1.074 205 L CA 2.268 57.202 54.840 0.155 0.000 0.745 205 L CB -0.431 41.706 42.059 0.130 0.000 0.898 205 L HN 0.219 nan 8.230 nan 0.000 0.433 206 E N -0.485 119.763 120.200 0.080 0.000 2.047 206 E HA -0.170 4.182 4.350 0.002 0.000 0.191 206 E C 2.080 178.696 176.600 0.027 0.000 0.987 206 E CA 1.042 57.465 56.400 0.037 0.000 0.799 206 E CB -0.399 29.306 29.700 0.009 0.000 0.752 206 E HN 0.574 nan 8.360 nan 0.000 0.449 207 A N 0.798 123.632 122.820 0.023 0.000 2.194 207 A HA -0.078 4.243 4.320 0.002 0.000 0.220 207 A C 1.836 179.450 177.584 0.050 0.000 1.162 207 A CA 1.228 53.273 52.037 0.012 0.000 0.674 207 A CB -1.024 nan 19.000 nan 0.000 0.789 207 A HN 0.410 nan 8.150 nan 0.000 0.470 208 G N -3.087 105.757 108.800 0.073 0.000 2.221 208 G HA2 -0.055 3.906 3.960 0.002 0.000 0.265 208 G HA3 -0.055 3.906 3.960 0.002 0.000 0.265 208 G C 0.237 175.187 174.900 0.083 0.000 1.041 208 G CA 1.058 46.199 45.100 0.069 0.000 0.807 208 G HN 1.748 nan 8.290 nan 0.000 0.502 209 N N -0.862 117.920 118.700 0.138 0.000 2.588 209 N HA 0.558 5.299 4.740 0.002 0.000 0.298 209 N C 0.129 175.743 175.510 0.172 0.000 1.718 209 N CA 0.251 53.387 53.050 0.142 0.000 0.888 209 N CB 0.588 39.174 38.487 0.166 0.000 1.389 209 N HN 0.966 nan 8.380 nan 0.000 0.491 210 L N 1.294 122.592 121.223 0.125 0.000 2.494 210 L HA 0.491 4.832 4.340 0.002 0.000 0.251 210 L C 0.507 177.358 176.870 -0.032 0.000 1.119 210 L CA -0.219 54.661 54.840 0.067 0.000 1.026 210 L CB 0.136 42.269 42.059 0.123 0.000 1.370 210 L HN 0.218 nan 8.230 nan 0.000 0.426 211 T N 1.773 116.276 114.554 -0.086 0.000 2.734 211 T HA 0.407 4.758 4.350 0.002 0.000 0.314 211 T C -0.405 174.146 174.700 -0.249 0.000 1.057 211 T CA 0.023 62.028 62.100 -0.157 0.000 1.047 211 T CB 0.471 69.231 68.868 -0.179 0.000 0.991 211 T HN 0.291 nan 8.240 nan 0.000 0.540 212 V N 3.180 122.885 119.914 -0.348 0.000 2.532 212 V HA 0.352 4.473 4.120 0.002 0.000 0.294 212 V C -0.468 175.259 176.094 -0.612 0.000 1.036 212 V CA -0.894 61.109 62.300 -0.496 0.000 0.876 212 V CB 1.680 33.132 31.823 -0.618 0.000 1.012 212 V HN 0.824 nan 8.190 nan 0.000 0.432 213 E N 4.064 123.823 120.200 -0.735 0.000 2.289 213 E HA 0.347 4.698 4.350 0.002 0.000 0.278 213 E C -0.855 175.376 176.600 -0.614 0.000 1.032 213 E CA -0.350 55.575 56.400 -0.791 0.000 0.854 213 E CB 1.198 30.074 29.700 -1.374 0.000 1.046 213 E HN 0.509 nan 8.360 nan 0.000 0.409 214 L N 6.686 127.625 121.223 -0.473 0.000 2.255 214 L HA 0.310 4.651 4.340 0.002 0.000 0.289 214 L C -0.926 175.842 176.870 -0.169 0.000 1.046 214 L CA -0.460 54.165 54.840 -0.359 0.000 0.816 214 L CB 0.321 42.138 42.059 -0.403 0.000 1.197 214 L HN 0.657 nan 8.230 nan 0.000 0.427 215 L N 5.809 127.045 121.223 0.021 0.000 2.302 215 L HA 0.278 4.619 4.340 0.002 0.000 0.285 215 L C 1.275 178.226 176.870 0.135 0.000 1.090 215 L CA -0.374 54.437 54.840 -0.049 0.000 0.866 215 L CB 0.991 43.166 42.059 0.193 0.000 1.244 215 L HN 0.696 nan 8.230 nan 0.000 0.435 216 G N 2.952 111.794 108.800 0.070 0.000 2.518 216 G HA2 -0.070 3.891 3.960 0.002 0.000 0.284 216 G HA3 -0.070 3.891 3.960 0.002 0.000 0.284 216 G C 1.091 176.225 174.900 0.389 0.000 1.362 216 G CA -0.004 45.273 45.100 0.295 0.000 1.065 216 G HN 0.828 nan 8.290 nan 0.000 0.561 217 R N -0.972 119.692 120.500 0.274 0.000 2.092 217 R HA -0.010 4.331 4.340 0.002 0.000 0.226 217 R C 2.398 178.806 176.300 0.180 0.000 1.140 217 R CA 1.510 57.709 56.100 0.166 0.000 0.910 217 R CB -1.373 28.988 30.300 0.100 0.000 0.822 217 R HN 0.536 nan 8.270 nan 0.000 0.433 218 G N 0.933 109.782 108.800 0.082 0.000 2.663 218 G HA2 -0.142 3.819 3.960 0.002 0.000 0.212 218 G HA3 -0.142 3.819 3.960 0.002 0.000 0.212 218 G C -0.274 174.456 174.900 -0.282 0.000 1.142 218 G CA 0.154 45.187 45.100 -0.112 0.000 0.762 218 G HN 0.192 nan 8.290 nan 0.000 0.551 219 F N 0.467 120.496 119.950 0.131 0.000 2.404 219 F HA 0.625 5.153 4.527 0.002 0.000 0.339 219 F C 0.515 176.501 175.800 0.310 0.000 1.105 219 F CA -1.100 57.001 58.000 0.169 0.000 1.087 219 F CB 1.748 40.877 39.000 0.215 0.000 1.143 219 F HN 0.055 nan 8.300 nan 0.000 0.491 220 A N 3.371 126.367 122.820 0.293 0.000 2.330 220 A HA 0.676 4.997 4.320 0.002 0.000 0.327 220 A C -1.945 175.608 177.584 -0.052 0.000 1.155 220 A CA -0.516 51.586 52.037 0.108 0.000 0.803 220 A CB 0.642 19.599 19.000 -0.072 0.000 1.208 220 A HN 0.853 nan 8.150 nan 0.000 0.477 221 W N 2.783 123.694 121.300 -0.648 0.000 2.957 221 W HA 0.680 5.341 4.660 0.001 0.000 0.336 221 W C -2.260 173.865 176.519 -0.657 0.000 1.087 221 W CA -0.486 56.346 57.345 -0.856 0.000 1.235 221 W CB 1.380 30.067 29.460 -1.289 0.000 1.399 221 W HN 0.611 nan 8.180 nan 0.000 0.480 222 L N 5.032 125.303 121.223 -1.588 0.000 2.393 222 L HA 0.393 4.734 4.340 0.002 0.000 0.260 222 L C -0.769 175.246 176.870 -1.426 0.000 1.002 222 L CA -0.769 53.273 54.840 -1.329 0.000 0.818 222 L CB 2.331 43.961 42.059 -0.715 0.000 1.369 222 L HN 0.363 nan 8.230 nan 0.000 0.412 223 D N 1.344 121.128 120.400 -1.027 0.000 2.434 223 D HA 0.104 4.745 4.640 0.002 0.000 0.275 223 D C -0.412 175.673 176.300 -0.359 0.000 1.172 223 D CA -0.270 53.363 54.000 -0.612 0.000 0.916 223 D CB 1.040 41.569 40.800 -0.451 0.000 1.041 223 D HN 0.575 nan 8.370 nan 0.000 0.501 224 T N 0.152 114.523 114.554 -0.304 0.000 2.933 224 T HA 0.409 4.760 4.350 0.002 0.000 0.263 224 T C 1.001 175.617 174.700 -0.139 0.000 0.925 224 T CA -0.377 61.599 62.100 -0.206 0.000 1.156 224 T CB 0.543 69.300 68.868 -0.185 0.000 0.916 224 T HN 0.299 nan 8.240 nan 0.000 0.601 225 G N 2.250 110.966 108.800 -0.139 0.000 4.000 225 G HA2 0.396 4.357 3.960 0.002 0.000 0.260 225 G HA3 0.396 4.357 3.960 0.002 0.000 0.260 225 G C 0.180 174.986 174.900 -0.157 0.000 1.047 225 G CA -0.013 45.015 45.100 -0.121 0.000 0.860 225 G HN 0.982 nan 8.290 nan 0.000 0.464 226 T N -3.861 110.595 114.554 -0.163 0.000 2.906 226 T HA 0.427 4.778 4.350 0.002 0.000 0.295 226 T C 0.843 175.444 174.700 -0.165 0.000 1.075 226 T CA -0.600 61.373 62.100 -0.211 0.000 1.005 226 T CB 1.840 70.625 68.868 -0.138 0.000 1.136 226 T HN -0.020 nan 8.240 nan 0.000 0.498 227 H N 1.066 120.116 119.070 -0.033 0.000 2.319 227 H HA -0.088 4.469 4.556 0.002 0.000 0.297 227 H C 1.467 176.772 175.328 -0.037 0.000 1.097 227 H CA 2.150 58.181 56.048 -0.028 0.000 1.285 227 H CB -0.196 29.557 29.762 -0.015 0.000 1.368 227 H HN 0.671 nan 8.280 nan 0.000 0.495 228 D N 0.107 120.551 120.400 0.073 0.000 2.144 228 D HA -0.105 4.536 4.640 0.002 0.000 0.200 228 D C 2.325 178.606 176.300 -0.032 0.000 0.978 228 D CA 1.504 55.514 54.000 0.015 0.000 0.833 228 D CB -0.236 40.565 40.800 0.002 0.000 0.961 228 D HN 0.426 nan 8.370 nan 0.000 0.470 229 S N 0.262 115.923 115.700 -0.066 0.000 2.428 229 S HA -0.084 4.387 4.470 0.002 0.000 0.230 229 S C 1.969 176.502 174.600 -0.112 0.000 1.014 229 S CA 0.179 58.310 58.200 -0.115 0.000 0.957 229 S CB -0.293 62.810 63.200 -0.162 0.000 0.784 229 S HN 0.133 nan 8.310 nan 0.000 0.499 230 L N 1.502 122.681 121.223 -0.073 0.000 2.093 230 L HA 0.180 4.521 4.340 0.002 0.000 0.208 230 L C 2.204 179.049 176.870 -0.041 0.000 1.085 230 L CA 1.494 56.299 54.840 -0.058 0.000 0.755 230 L CB -0.541 41.510 42.059 -0.013 0.000 0.904 230 L HN 0.337 nan 8.230 nan 0.000 0.435 231 I N -0.901 119.656 120.570 -0.022 0.000 2.286 231 I HA -0.173 3.998 4.170 0.002 0.000 0.245 231 I C 2.382 178.483 176.117 -0.028 0.000 1.104 231 I CA 0.777 62.068 61.300 -0.015 0.000 1.397 231 I CB -0.476 37.521 38.000 -0.006 0.000 1.072 231 I HN 0.315 nan 8.210 nan 0.000 0.417 232 E N 1.134 121.307 120.200 -0.046 0.000 2.085 232 E HA -0.199 4.152 4.350 0.002 0.000 0.194 232 E C 2.270 178.850 176.600 -0.034 0.000 0.994 232 E CA 1.494 57.864 56.400 -0.050 0.000 0.801 232 E CB -0.160 29.486 29.700 -0.090 0.000 0.743 232 E HN 0.455 nan 8.360 nan 0.000 0.453 233 A N 0.817 123.593 122.820 -0.074 0.000 1.858 233 A HA -0.179 4.142 4.320 0.002 0.000 0.216 233 A C 2.552 180.127 177.584 -0.015 0.000 1.190 233 A CA 2.033 54.028 52.037 -0.070 0.000 0.617 233 A CB -0.726 18.174 19.000 -0.168 0.000 0.827 233 A HN 0.213 nan 8.150 nan 0.000 0.443 234 S N -0.873 114.809 115.700 -0.030 0.000 2.353 234 S HA -0.146 4.325 4.470 0.002 0.000 0.222 234 S C 2.369 176.934 174.600 -0.059 0.000 1.035 234 S CA 2.258 60.456 58.200 -0.002 0.000 1.025 234 S CB -1.120 62.100 63.200 0.032 0.000 0.902 234 S HN 0.863 nan 8.310 nan 0.000 0.440 235 T N 0.752 115.280 114.554 -0.043 0.000 2.803 235 T HA -0.106 4.245 4.350 0.002 0.000 0.269 235 T C 1.519 176.181 174.700 -0.064 0.000 1.052 235 T CA 1.469 63.525 62.100 -0.073 0.000 1.136 235 T CB -0.615 68.234 68.868 -0.031 0.000 0.864 235 T HN 0.302 nan 8.240 nan 0.000 0.467 236 F N 1.539 121.400 119.950 -0.148 0.000 2.098 236 F HA 0.020 4.548 4.527 0.002 0.000 0.294 236 F C 2.398 178.099 175.800 -0.166 0.000 1.107 236 F CA 0.926 58.845 58.000 -0.135 0.000 1.234 236 F CB -0.535 38.394 39.000 -0.118 0.000 1.002 236 F HN 0.018 nan 8.300 nan 0.000 0.472 237 V N 1.029 120.707 119.914 -0.394 0.000 2.332 237 V HA -0.338 3.783 4.120 0.002 0.000 0.248 237 V C 2.526 178.319 176.094 -0.501 0.000 1.055 237 V CA 2.329 64.337 62.300 -0.487 0.000 1.038 237 V CB -0.922 30.835 31.823 -0.111 0.000 0.651 237 V HN 0.531 nan 8.190 nan 0.000 0.450 238 Q N -0.466 118.973 119.800 -0.601 0.000 2.084 238 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 238 Q C 2.238 177.928 176.000 -0.517 0.000 0.978 238 Q CA 2.244 57.511 55.803 -0.895 0.000 0.844 238 Q CB -0.165 27.939 28.738 -1.058 0.000 0.898 238 Q HN 0.653 nan 8.270 nan 0.000 0.426 239 T N 0.789 115.105 114.554 -0.397 0.000 2.708 239 T HA -0.135 4.216 4.350 0.002 0.000 0.266 239 T C 1.861 176.375 174.700 -0.311 0.000 1.037 239 T CA 1.794 63.722 62.100 -0.285 0.000 1.146 239 T CB -0.348 68.414 68.868 -0.176 0.000 0.865 239 T HN 0.449 nan 8.240 nan 0.000 0.435 240 V N 0.371 120.026 119.914 -0.432 0.000 2.548 240 V HA 0.004 4.125 4.120 0.002 0.000 0.249 240 V C 2.059 177.892 176.094 -0.434 0.000 1.055 240 V CA 1.323 63.378 62.300 -0.408 0.000 1.065 240 V CB -0.671 30.877 31.823 -0.458 0.000 0.681 240 V HN 0.419 nan 8.190 nan 0.000 0.462 241 E N 0.768 120.740 120.200 -0.380 0.000 2.072 241 E HA -0.158 4.193 4.350 0.002 0.000 0.191 241 E C 2.222 178.665 176.600 -0.262 0.000 0.985 241 E CA 1.497 57.720 56.400 -0.294 0.000 0.801 241 E CB -0.133 29.458 29.700 -0.182 0.000 0.750 241 E HN 0.641 nan 8.360 nan 0.000 0.452 242 K N 0.291 120.551 120.400 -0.234 0.000 2.137 242 K HA -0.016 4.305 4.320 0.002 0.000 0.202 242 K C 2.227 178.724 176.600 -0.171 0.000 1.052 242 K CA 0.390 56.578 56.287 -0.165 0.000 0.961 242 K CB 0.080 32.496 32.500 -0.138 0.000 0.741 242 K HN -0.151 nan 8.250 nan 0.000 0.452 243 R N 1.415 121.791 120.500 -0.206 0.000 2.062 243 R HA -0.012 4.329 4.340 0.002 0.000 0.229 243 R C 1.564 177.734 176.300 -0.216 0.000 1.128 243 R CA 1.534 57.528 56.100 -0.177 0.000 0.960 243 R CB 0.124 30.330 30.300 -0.157 0.000 0.855 243 R HN 0.164 nan 8.270 nan 0.000 0.432 244 Q N -1.270 118.317 119.800 -0.355 0.000 2.247 244 Q HA 0.238 4.579 4.340 0.002 0.000 0.204 244 Q C 0.373 176.031 176.000 -0.570 0.000 0.872 244 Q CA 0.407 55.925 55.803 -0.476 0.000 0.951 244 Q CB 1.161 29.511 28.738 -0.646 0.000 1.099 244 Q HN 0.532 nan 8.270 nan 0.000 0.501 245 G N 1.793 110.353 108.800 -0.401 0.000 2.166 245 G HA2 -0.299 3.662 3.960 0.002 0.000 0.260 245 G HA3 -0.299 3.662 3.960 0.002 0.000 0.260 245 G C -0.140 174.705 174.900 -0.092 0.000 0.986 245 G CA 0.848 45.821 45.100 -0.212 0.000 0.683 245 G HN 0.404 nan 8.290 nan 0.000 0.527 246 F N -1.877 118.074 119.950 0.001 0.000 2.611 246 F HA 0.913 5.441 4.527 0.002 0.000 0.324 246 F C -0.214 175.436 175.800 -0.249 0.000 1.061 246 F CA -3.293 54.714 58.000 0.011 0.000 0.954 246 F CB 1.061 40.127 39.000 0.111 0.000 1.301 246 F HN -0.132 nan 8.300 nan 0.000 0.482 247 K N 1.954 122.296 120.400 -0.096 0.000 2.182 247 K HA 0.553 4.874 4.320 0.002 0.000 0.262 247 K C -0.806 175.752 176.600 -0.069 0.000 0.957 247 K CA -0.473 55.632 56.287 -0.304 0.000 0.842 247 K CB 2.226 34.202 32.500 -0.873 0.000 1.099 247 K HN 0.717 nan 8.250 nan 0.000 0.438 248 I N 1.528 122.062 120.570 -0.060 0.000 2.385 248 I HA 0.133 4.304 4.170 0.002 0.000 0.294 248 I C 0.679 176.805 176.117 0.015 0.000 0.988 248 I CA -0.249 61.039 61.300 -0.020 0.000 1.265 248 I CB 1.379 39.313 38.000 -0.109 0.000 1.388 248 I HN 0.798 nan 8.210 nan 0.000 0.480 249 A N 4.092 126.942 122.820 0.050 0.000 2.739 249 A HA -0.231 4.090 4.320 0.002 0.000 0.296 249 A C 0.347 177.953 177.584 0.036 0.000 1.488 249 A CA 0.458 52.473 52.037 -0.037 0.000 0.746 249 A CB -2.003 16.740 19.000 -0.429 0.000 1.047 249 A HN 0.837 nan 8.150 nan 0.000 0.477 250 C N 1.806 121.152 119.300 0.076 0.000 2.135 250 C HA 0.576 5.037 4.460 0.002 0.000 0.345 250 C C 1.967 177.076 174.990 0.199 0.000 1.067 250 C CA -0.140 58.947 59.018 0.116 0.000 1.517 250 C CB -1.828 25.884 27.740 -0.046 0.000 1.923 250 C HN 0.624 nan 8.230 nan 0.000 0.466 251 L N 3.089 124.452 121.223 0.234 0.000 1.990 251 L HA -0.165 4.176 4.340 0.002 0.000 0.213 251 L C 2.466 179.539 176.870 0.338 0.000 1.072 251 L CA 1.889 56.836 54.840 0.178 0.000 0.755 251 L CB -0.607 41.376 42.059 -0.127 0.000 0.889 251 L HN 0.595 nan 8.230 nan 0.000 0.432 252 E N 0.058 120.520 120.200 0.436 0.000 2.118 252 E HA -0.258 4.093 4.350 0.002 0.000 0.195 252 E C 2.088 178.860 176.600 0.287 0.000 0.992 252 E CA 1.312 57.922 56.400 0.351 0.000 0.804 252 E CB -0.216 29.654 29.700 0.283 0.000 0.741 252 E HN 0.446 nan 8.360 nan 0.000 0.458 253 E N 0.417 120.765 120.200 0.247 0.000 2.106 253 E HA -0.171 4.180 4.350 0.002 0.000 0.192 253 E C 1.975 178.754 176.600 0.299 0.000 0.984 253 E CA 0.839 57.400 56.400 0.268 0.000 0.806 253 E CB -0.022 29.823 29.700 0.242 0.000 0.750 253 E HN 0.306 nan 8.360 nan 0.000 0.458 254 I N 0.865 121.570 120.570 0.226 0.000 2.252 254 I HA -0.224 3.947 4.170 0.002 0.000 0.245 254 I C 2.635 178.817 176.117 0.109 0.000 1.102 254 I CA 0.883 62.267 61.300 0.141 0.000 1.385 254 I CB -0.380 37.693 38.000 0.122 0.000 1.064 254 I HN 0.119 nan 8.210 nan 0.000 0.414 255 A N 0.584 123.558 122.820 0.258 0.000 1.858 255 A HA -0.276 4.045 4.320 0.002 0.000 0.216 255 A C 2.084 179.817 177.584 0.250 0.000 1.190 255 A CA 1.610 53.853 52.037 0.344 0.000 0.617 255 A CB -1.286 18.006 19.000 0.486 0.000 0.827 255 A HN 0.609 nan 8.150 nan 0.000 0.443 256 W N 0.949 122.302 121.300 0.088 0.000 2.289 256 W HA -0.283 4.378 4.660 0.002 0.000 0.331 256 W C 2.450 178.958 176.519 -0.019 0.000 1.283 256 W CA 2.510 59.883 57.345 0.046 0.000 1.252 256 W CB -0.521 28.965 29.460 0.042 0.000 1.153 256 W HN 0.296 nan 8.180 nan 0.000 0.467 257 R N -0.495 119.952 120.500 -0.088 0.000 2.152 257 R HA -0.162 4.179 4.340 0.002 0.000 0.232 257 R C 1.496 177.595 176.300 -0.335 0.000 1.117 257 R CA 1.459 57.353 56.100 -0.344 0.000 0.981 257 R CB -0.758 29.439 30.300 -0.170 0.000 0.870 257 R HN 0.196 nan 8.270 nan 0.000 0.451 258 N N -0.298 118.186 118.700 -0.361 0.000 2.521 258 N HA 0.012 4.753 4.740 0.002 0.000 0.188 258 N C 0.763 175.967 175.510 -0.510 0.000 1.146 258 N CA 0.913 53.591 53.050 -0.620 0.000 0.893 258 N CB 0.597 38.333 38.487 -1.251 0.000 0.975 258 N HN 0.402 nan 8.380 nan 0.000 0.451 259 G N -0.684 107.960 108.800 -0.260 0.000 2.155 259 G HA2 -0.249 3.712 3.960 0.002 0.000 0.257 259 G HA3 -0.249 3.712 3.960 0.002 0.000 0.257 259 G C 0.703 175.694 174.900 0.151 0.000 0.983 259 G CA 0.347 45.398 45.100 -0.082 0.000 0.676 259 G HN 0.318 nan 8.290 nan 0.000 0.528 260 W N -0.467 120.862 121.300 0.049 0.000 2.518 260 W HA 0.438 5.100 4.660 0.002 0.000 0.273 260 W C 1.097 177.672 176.519 0.093 0.000 1.247 260 W CA 1.295 58.683 57.345 0.071 0.000 1.288 260 W CB -0.317 29.194 29.460 0.084 0.000 1.107 260 W HN 0.571 nan 8.180 nan 0.000 0.586 261 L N -0.998 120.434 121.223 0.349 0.000 2.482 261 L HA 0.414 4.755 4.340 0.002 0.000 0.263 261 L C -0.572 176.481 176.870 0.305 0.000 0.957 261 L CA -1.693 53.310 54.840 0.272 0.000 0.836 261 L CB 0.653 42.856 42.059 0.240 0.000 1.324 261 L HN -0.220 nan 8.230 nan 0.000 0.406 262 D N 0.048 120.586 120.400 0.229 0.000 2.360 262 D HA 0.065 4.706 4.640 0.002 0.000 0.242 262 D C 0.007 176.467 176.300 0.267 0.000 1.184 262 D CA -0.112 54.031 54.000 0.239 0.000 0.930 262 D CB 0.915 41.802 40.800 0.145 0.000 1.161 262 D HN 0.699 nan 8.370 nan 0.000 0.447 263 D N 0.001 120.583 120.400 0.303 0.000 2.172 263 D HA -0.208 4.433 4.640 0.002 0.000 0.196 263 D C 1.542 177.871 176.300 0.049 0.000 0.999 263 D CA 1.196 55.302 54.000 0.176 0.000 0.856 263 D CB 0.068 40.983 40.800 0.192 0.000 0.934 263 D HN 0.444 nan 8.370 nan 0.000 0.453 264 E N 0.191 120.433 120.200 0.070 0.000 2.085 264 E HA -0.108 4.243 4.350 0.002 0.000 0.194 264 E C 2.277 178.889 176.600 0.020 0.000 0.994 264 E CA 1.252 57.673 56.400 0.035 0.000 0.801 264 E CB -0.572 29.153 29.700 0.041 0.000 0.743 264 E HN 0.375 nan 8.360 nan 0.000 0.453 265 G N 0.403 109.229 108.800 0.043 0.000 2.418 265 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 265 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 265 G C 1.824 176.724 174.900 -0.001 0.000 1.158 265 G CA 0.927 46.044 45.100 0.029 0.000 0.771 265 G HN 0.234 nan 8.290 nan 0.000 0.545 266 V N 0.534 120.434 119.914 -0.024 0.000 2.490 266 V HA -0.121 4.000 4.120 0.002 0.000 0.250 266 V C 2.661 178.698 176.094 -0.096 0.000 1.061 266 V CA 2.123 64.362 62.300 -0.102 0.000 1.064 266 V CB -0.302 31.323 31.823 -0.330 0.000 0.670 266 V HN 0.379 nan 8.190 nan 0.000 0.461 267 K N 0.168 120.519 120.400 -0.081 0.000 2.097 267 K HA -0.162 4.159 4.320 0.002 0.000 0.205 267 K C 2.515 179.094 176.600 -0.035 0.000 1.050 267 K CA 1.458 57.708 56.287 -0.063 0.000 0.938 267 K CB -0.140 32.331 32.500 -0.048 0.000 0.718 267 K HN 0.455 nan 8.250 nan 0.000 0.442 268 R N 0.593 121.077 120.500 -0.026 0.000 2.096 268 R HA 0.002 4.343 4.340 0.002 0.000 0.235 268 R C 2.219 178.507 176.300 -0.020 0.000 1.127 268 R CA 1.645 57.732 56.100 -0.022 0.000 0.968 268 R CB -1.389 28.897 30.300 -0.024 0.000 0.861 268 R HN 0.419 nan 8.270 nan 0.000 0.440 269 A N 0.843 123.653 122.820 -0.016 0.000 1.832 269 A HA 0.268 4.589 4.320 0.002 0.000 0.214 269 A C 2.842 180.450 177.584 0.041 0.000 1.200 269 A CA 2.035 54.078 52.037 0.009 0.000 0.610 269 A CB -1.131 17.891 19.000 0.037 0.000 0.842 269 A HN 1.055 nan 8.150 nan 0.000 0.444 270 A N -0.547 122.296 122.820 0.039 0.000 1.997 270 A HA -0.039 4.282 4.320 0.002 0.000 0.221 270 A C 2.513 180.114 177.584 0.029 0.000 1.172 270 A CA 2.761 54.826 52.037 0.047 0.000 0.645 270 A CB -1.259 17.735 19.000 -0.010 0.000 0.813 270 A HN 0.937 nan 8.150 nan 0.000 0.454 271 S N 0.241 115.944 115.700 0.006 0.000 2.345 271 S HA -0.079 4.392 4.470 0.002 0.000 0.220 271 S C 2.136 176.737 174.600 0.002 0.000 1.031 271 S CA 2.041 60.241 58.200 -0.000 0.000 0.996 271 S CB -0.841 nan 63.200 nan 0.000 0.882 271 S HN 1.070 nan 8.310 nan 0.000 0.445 272 S N 0.153 115.852 115.700 -0.002 0.000 2.595 272 S HA 0.228 4.699 4.470 0.002 0.000 0.235 272 S C 1.100 175.696 174.600 -0.008 0.000 0.974 272 S CA 0.668 58.862 58.200 -0.010 0.000 0.942 272 S CB -0.257 62.932 63.200 -0.019 0.000 0.766 272 S HN 0.506 nan 8.310 nan 0.000 0.536 273 L N -0.350 120.880 121.223 0.013 0.000 2.966 273 L HA 0.438 4.779 4.340 0.002 0.000 0.262 273 L C 2.395 179.289 176.870 0.040 0.000 1.165 273 L CA 0.377 55.229 54.840 0.020 0.000 0.978 273 L CB -0.252 41.840 42.059 0.054 0.000 1.337 273 L HN 0.313 nan 8.230 nan 0.000 0.563 274 A N 0.892 123.730 122.820 0.030 0.000 1.985 274 A HA -0.314 4.007 4.320 0.002 0.000 0.223 274 A C 2.195 179.792 177.584 0.023 0.000 1.189 274 A CA 2.189 54.241 52.037 0.026 0.000 0.658 274 A CB -0.399 18.608 19.000 0.011 0.000 0.820 274 A HN 0.362 nan 8.150 nan 0.000 0.464 275 K N -1.170 119.237 120.400 0.011 0.000 2.555 275 K HA 0.009 4.330 4.320 0.002 0.000 0.193 275 K C -0.167 176.438 176.600 0.009 0.000 1.032 275 K CA 0.649 56.940 56.287 0.005 0.000 1.004 275 K CB -0.101 32.395 32.500 -0.006 0.000 0.804 275 K HN 0.431 nan 8.250 nan 0.000 0.496 276 T N -1.746 112.822 114.554 0.024 0.000 2.918 276 T HA 0.291 4.642 4.350 0.002 0.000 0.286 276 T C 0.949 175.694 174.700 0.076 0.000 1.026 276 T CA -0.451 61.668 62.100 0.033 0.000 1.031 276 T CB 1.727 70.607 68.868 0.019 0.000 1.046 276 T HN 0.237 nan 8.240 nan 0.000 0.479 277 G N 0.464 109.305 108.800 0.068 0.000 2.448 277 G HA2 -0.183 3.778 3.960 0.002 0.000 0.219 277 G HA3 -0.183 3.778 3.960 0.002 0.000 0.219 277 G C 1.142 176.132 174.900 0.151 0.000 1.127 277 G CA 0.658 45.812 45.100 0.090 0.000 0.766 277 G HN 0.810 nan 8.290 nan 0.000 0.552 278 Y N 1.440 121.750 120.300 0.017 0.000 2.263 278 Y HA 0.046 4.597 4.550 0.002 0.000 0.292 278 Y C 2.718 178.686 175.900 0.114 0.000 1.130 278 Y CA 1.294 59.427 58.100 0.056 0.000 1.179 278 Y CB -0.073 38.390 38.460 0.005 0.000 0.998 278 Y HN 0.146 nan 8.280 nan 0.000 0.532 279 G N -0.529 108.464 108.800 0.321 0.000 2.394 279 G HA2 -0.217 3.744 3.960 0.002 0.000 0.215 279 G HA3 -0.217 3.744 3.960 0.002 0.000 0.215 279 G C 1.352 176.322 174.900 0.115 0.000 1.165 279 G CA 0.747 45.973 45.100 0.210 0.000 0.784 279 G HN 0.433 nan 8.290 nan 0.000 0.535 280 Q N -0.973 118.888 119.800 0.102 0.000 2.119 280 Q HA -0.103 4.238 4.340 0.002 0.000 0.201 280 Q C 2.164 178.193 176.000 0.049 0.000 0.972 280 Q CA 1.198 57.036 55.803 0.059 0.000 0.847 280 Q CB -0.325 28.449 28.738 0.060 0.000 0.903 280 Q HN 0.615 nan 8.270 nan 0.000 0.433 281 Y N 0.934 121.217 120.300 -0.028 0.000 2.207 281 Y HA -0.227 4.324 4.550 0.002 0.000 0.287 281 Y C 1.616 177.461 175.900 -0.090 0.000 1.156 281 Y CA 1.324 59.388 58.100 -0.061 0.000 1.182 281 Y CB -0.044 38.355 38.460 -0.102 0.000 0.979 281 Y HN 0.048 nan 8.280 nan 0.000 0.521 282 L N -0.872 120.292 121.223 -0.099 0.000 2.109 282 L HA -0.200 4.141 4.340 0.002 0.000 0.207 282 L C 2.381 179.112 176.870 -0.231 0.000 1.086 282 L CA 0.982 55.705 54.840 -0.195 0.000 0.760 282 L CB -0.516 41.522 42.059 -0.036 0.000 0.910 282 L HN 0.290 nan 8.230 nan 0.000 0.437 283 L N -0.476 120.666 121.223 -0.135 0.000 2.046 283 L HA -0.221 4.120 4.340 0.002 0.000 0.208 283 L C 2.444 179.222 176.870 -0.153 0.000 1.077 283 L CA 1.303 56.070 54.840 -0.122 0.000 0.747 283 L CB -0.454 41.568 42.059 -0.061 0.000 0.896 283 L HN 0.282 nan 8.230 nan 0.000 0.432 284 E N 0.102 120.203 120.200 -0.164 0.000 2.153 284 E HA -0.195 4.156 4.350 0.002 0.000 0.194 284 E C 2.218 178.691 176.600 -0.212 0.000 0.988 284 E CA 0.862 57.165 56.400 -0.162 0.000 0.811 284 E CB -0.023 29.588 29.700 -0.148 0.000 0.746 284 E HN 0.492 nan 8.360 nan 0.000 0.466 285 L N 0.509 121.530 121.223 -0.337 0.000 2.465 285 L HA -0.059 4.282 4.340 0.002 0.000 0.224 285 L C 1.299 177.991 176.870 -0.296 0.000 1.145 285 L CA 0.327 54.961 54.840 -0.343 0.000 0.834 285 L CB -0.100 41.637 42.059 -0.538 0.000 0.944 285 L HN 0.141 nan 8.230 nan 0.000 0.451 286 L N 1.869 122.933 121.223 -0.264 0.000 2.939 286 L HA 0.106 4.447 4.340 0.002 0.000 0.239 286 L C 0.784 177.616 176.870 -0.063 0.000 1.325 286 L CA -0.047 54.686 54.840 -0.178 0.000 1.170 286 L CB -0.720 41.234 42.059 -0.176 0.000 1.538 286 L HN 0.398 nan 8.230 nan 0.000 0.452 287 R N -0.296 120.189 120.500 -0.025 0.000 4.217 287 R HA 0.809 5.150 4.340 0.002 0.000 0.251 287 R C -1.626 174.691 176.300 0.028 0.000 0.929 287 R CA -0.120 55.984 56.100 0.007 0.000 0.710 287 R CB 0.831 31.125 30.300 -0.011 0.000 1.905 287 R HN -0.139 nan 8.270 nan 0.000 0.380 288 A N -0.892 121.940 122.820 0.019 0.000 2.540 288 A HA 0.810 5.131 4.320 0.002 0.000 0.291 288 A C -1.267 176.328 177.584 0.017 0.000 1.083 288 A CA -0.038 52.014 52.037 0.026 0.000 0.650 288 A CB 0.889 19.911 19.000 0.037 0.000 1.292 288 A HN 1.266 nan 8.150 nan 0.000 0.435 289 R N 0.211 120.723 120.500 0.020 0.000 2.919 289 R HA 0.902 5.243 4.340 0.002 0.000 0.260 289 R C -2.216 174.093 176.300 0.016 0.000 1.067 289 R CA -0.730 55.379 56.100 0.016 0.000 1.003 289 R CB -1.617 28.692 30.300 0.016 0.000 1.192 289 R HN 0.928 nan 8.270 nan 0.000 0.488 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 63.108 63.100 0.013 0.000 0.800 290 P CB 0.000 31.706 31.700 0.010 0.000 0.726