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 1kyi_1_X DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.236 174.600 -0.607 0.000 1.055 2 S CA 0.000 58.081 58.200 -0.198 0.000 1.107 2 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 3 E N 0.985 120.531 120.200 -1.089 0.000 2.390 3 E HA 0.574 4.924 4.350 0.000 0.000 0.280 3 E C -0.426 175.723 176.600 -0.751 0.000 0.992 3 E CA -0.582 55.229 56.400 -0.981 0.000 0.790 3 E CB 0.994 29.961 29.700 -1.221 0.000 1.248 3 E HN 0.320 nan 8.360 nan 0.000 0.447 4 M N 0.291 119.660 119.600 -0.385 0.000 2.081 4 M HA 0.135 4.615 4.480 0.000 0.000 0.259 4 M C 0.688 176.935 176.300 -0.089 0.000 1.274 4 M CA 0.654 55.840 55.300 -0.189 0.000 1.103 4 M CB 0.075 32.603 32.600 -0.119 0.000 1.349 4 M HN 0.478 nan 8.290 nan 0.000 0.435 5 T N 0.102 114.654 114.554 -0.004 0.000 2.925 5 T HA 0.360 4.710 4.350 0.000 0.000 0.285 5 T C -1.738 172.987 174.700 0.042 0.000 1.021 5 T CA -2.389 59.750 62.100 0.065 0.000 1.042 5 T CB 1.115 70.024 68.868 0.068 0.000 1.037 5 T HN 0.425 nan 8.240 nan 0.000 0.481 6 P HA -0.145 nan 4.420 nan 0.000 0.216 6 P C 1.361 178.676 177.300 0.025 0.000 1.153 6 P CA 1.070 64.194 63.100 0.039 0.000 0.858 6 P CB 0.218 31.946 31.700 0.046 0.000 0.789 7 R N 0.360 120.877 120.500 0.027 0.000 2.139 7 R HA -0.147 4.193 4.340 0.000 0.000 0.243 7 R C 2.369 178.677 176.300 0.013 0.000 1.145 7 R CA 1.719 57.830 56.100 0.020 0.000 0.976 7 R CB -0.777 29.535 30.300 0.021 0.000 0.866 7 R HN 0.350 nan 8.270 nan 0.000 0.449 8 E N -0.887 119.320 120.200 0.011 0.000 2.122 8 E HA -0.014 4.336 4.350 0.000 0.000 0.190 8 E C 1.850 178.449 176.600 -0.001 0.000 0.977 8 E CA 0.861 57.262 56.400 0.002 0.000 0.820 8 E CB 0.040 29.737 29.700 -0.006 0.000 0.770 8 E HN 0.310 nan 8.360 nan 0.000 0.462 9 I N 0.822 121.389 120.570 -0.005 0.000 2.286 9 I HA -0.243 3.927 4.170 0.000 0.000 0.248 9 I C 2.275 178.391 176.117 -0.001 0.000 1.115 9 I CA 0.720 62.013 61.300 -0.012 0.000 1.392 9 I CB -0.391 37.600 38.000 -0.015 0.000 1.065 9 I HN -0.011 nan 8.210 nan 0.000 0.418 10 V N 0.555 120.473 119.914 0.006 0.000 2.237 10 V HA -0.280 3.840 4.120 0.000 0.000 0.245 10 V C 2.539 178.642 176.094 0.015 0.000 1.046 10 V CA 2.362 64.668 62.300 0.010 0.000 1.007 10 V CB -0.776 31.054 31.823 0.011 0.000 0.638 10 V HN 0.377 nan 8.190 nan 0.000 0.445 11 S N -0.847 114.861 115.700 0.013 0.000 2.440 11 S HA -0.250 4.220 4.470 0.000 0.000 0.238 11 S C 1.915 176.531 174.600 0.026 0.000 1.010 11 S CA 1.661 59.869 58.200 0.013 0.000 0.972 11 S CB -0.309 62.896 63.200 0.009 0.000 0.774 11 S HN 0.738 nan 8.310 nan 0.000 0.501 12 E N 0.368 120.590 120.200 0.037 0.000 2.385 12 E HA 0.111 4.461 4.350 0.000 0.000 0.194 12 E C 1.615 178.299 176.600 0.141 0.000 1.013 12 E CA 0.192 56.638 56.400 0.076 0.000 0.866 12 E CB 0.078 29.807 29.700 0.048 0.000 0.832 12 E HN 0.434 nan 8.360 nan 0.000 0.500 13 L N 0.543 121.820 121.223 0.090 0.000 2.307 13 L HA 0.003 4.343 4.340 0.000 0.000 0.211 13 L C 1.076 178.018 176.870 0.120 0.000 1.099 13 L CA 0.271 55.178 54.840 0.111 0.000 0.816 13 L CB 0.159 42.235 42.059 0.029 0.000 0.952 13 L HN -0.012 nan 8.230 nan 0.000 0.455 14 D N 0.205 120.638 120.400 0.054 0.000 2.379 14 D HA -0.123 4.517 4.640 0.000 0.000 0.243 14 D C 1.651 177.925 176.300 -0.044 0.000 1.088 14 D CA 0.720 54.725 54.000 0.008 0.000 0.925 14 D CB 0.137 40.932 40.800 -0.008 0.000 0.888 14 D HN 0.444 nan 8.370 nan 0.000 0.529 15 Q N -1.366 118.399 119.800 -0.057 0.000 2.350 15 Q HA 0.062 4.402 4.340 0.000 0.000 0.225 15 Q C 0.761 176.499 176.000 -0.436 0.000 0.878 15 Q CA 0.362 55.977 55.803 -0.314 0.000 0.935 15 Q CB 0.491 28.989 28.738 -0.400 0.000 1.099 15 Q HN 0.426 nan 8.270 nan 0.000 0.527 16 H N -1.013 118.045 119.070 -0.020 0.000 2.927 16 H HA 0.289 4.845 4.556 0.000 0.000 0.255 16 H C 0.194 175.509 175.328 -0.021 0.000 0.974 16 H CA 0.150 56.197 56.048 -0.002 0.000 1.199 16 H CB 1.123 30.895 29.762 0.017 0.000 1.447 16 H HN -0.056 nan 8.280 nan 0.000 0.467 17 I N 1.893 122.531 120.570 0.113 0.000 2.697 17 I HA 0.167 4.337 4.170 0.000 0.000 0.279 17 I C -0.852 175.276 176.117 0.018 0.000 1.171 17 I CA -0.744 60.584 61.300 0.047 0.000 1.135 17 I CB 0.885 38.906 38.000 0.035 0.000 1.445 17 I HN 0.072 nan 8.210 nan 0.000 0.541 18 I N 4.106 124.673 120.570 -0.005 0.000 2.588 18 I HA 0.666 4.836 4.170 0.000 0.000 0.283 18 I C 0.853 176.968 176.117 -0.004 0.000 1.119 18 I CA 1.149 62.439 61.300 -0.015 0.000 1.419 18 I CB 0.312 38.291 38.000 -0.034 0.000 1.394 18 I HN 0.671 nan 8.210 nan 0.000 0.562 19 G N 5.354 114.155 108.800 0.001 0.000 2.409 19 G HA2 0.112 4.072 3.960 0.000 0.000 0.421 19 G HA3 0.112 4.072 3.960 0.000 0.000 0.421 19 G C -0.658 174.252 174.900 0.016 0.000 1.259 19 G CA -0.383 44.724 45.100 0.011 0.000 1.011 19 G HN 0.943 nan 8.290 nan 0.000 0.497 20 Q N -2.642 117.172 119.800 0.024 0.000 0.899 20 Q HA 0.061 4.401 4.340 0.000 0.000 0.367 20 Q C 1.115 177.127 176.000 0.019 0.000 1.049 20 Q CA 3.195 59.013 55.803 0.026 0.000 0.458 20 Q CB -1.660 27.095 28.738 0.029 0.000 5.210 20 Q HN 2.862 nan 8.270 nan 0.000 0.435 21 A N -1.381 121.450 122.820 0.020 0.000 3.459 21 A HA -0.014 4.306 4.320 0.000 0.000 0.107 21 A C 0.655 178.250 177.584 0.017 0.000 1.325 21 A CA 0.621 52.667 52.037 0.016 0.000 1.399 21 A CB -0.877 18.131 19.000 0.013 0.000 1.167 21 A HN 0.566 nan 8.150 nan 0.000 0.528 22 D N 1.711 122.122 120.400 0.018 0.000 2.311 22 D HA -0.008 4.632 4.640 0.000 0.000 0.212 22 D C 1.930 178.244 176.300 0.023 0.000 0.972 22 D CA 1.379 55.390 54.000 0.019 0.000 0.887 22 D CB -0.266 40.544 40.800 0.017 0.000 0.915 22 D HN 0.566 nan 8.370 nan 0.000 0.497 23 A N 1.922 124.758 122.820 0.027 0.000 1.834 23 A HA -0.252 4.068 4.320 0.000 0.000 0.216 23 A C 2.166 179.767 177.584 0.028 0.000 1.203 23 A CA 1.658 53.715 52.037 0.033 0.000 0.621 23 A CB -0.465 18.556 19.000 0.036 0.000 0.841 23 A HN 0.129 nan 8.150 nan 0.000 0.446 24 K N -0.626 119.786 120.400 0.020 0.000 2.009 24 K HA -0.166 4.154 4.320 0.000 0.000 0.210 24 K C 2.322 178.931 176.600 0.016 0.000 1.049 24 K CA 1.635 57.929 56.287 0.012 0.000 0.929 24 K CB -0.294 32.212 32.500 0.010 0.000 0.714 24 K HN 0.355 nan 8.250 nan 0.000 0.440 25 R N 0.385 120.896 120.500 0.018 0.000 2.136 25 R HA -0.238 4.102 4.340 0.000 0.000 0.242 25 R C 2.437 178.752 176.300 0.024 0.000 1.131 25 R CA 1.916 58.028 56.100 0.020 0.000 0.937 25 R CB -0.689 29.622 30.300 0.019 0.000 0.863 25 R HN 0.302 nan 8.270 nan 0.000 0.435 26 A N 0.257 123.094 122.820 0.027 0.000 2.015 26 A HA -0.076 4.244 4.320 0.000 0.000 0.219 26 A C 2.308 179.915 177.584 0.039 0.000 1.163 26 A CA 1.263 53.320 52.037 0.033 0.000 0.646 26 A CB -0.190 18.830 19.000 0.034 0.000 0.806 26 A HN 0.162 nan 8.150 nan 0.000 0.448 27 V N -0.450 119.484 119.914 0.034 0.000 2.488 27 V HA -0.137 3.983 4.120 0.000 0.000 0.246 27 V C 2.967 179.075 176.094 0.023 0.000 1.046 27 V CA 1.521 63.840 62.300 0.031 0.000 1.053 27 V CB -1.124 30.708 31.823 0.015 0.000 0.679 27 V HN 0.592 nan 8.190 nan 0.000 0.458 28 A N 1.579 124.411 122.820 0.019 0.000 1.835 28 A HA -0.204 4.116 4.320 0.000 0.000 0.215 28 A C 2.117 179.723 177.584 0.037 0.000 1.199 28 A CA 2.113 54.162 52.037 0.020 0.000 0.615 28 A CB -0.731 18.280 19.000 0.019 0.000 0.838 28 A HN 0.671 nan 8.150 nan 0.000 0.444 29 I N -2.676 117.919 120.570 0.041 0.000 2.953 29 I HA -0.046 4.124 4.170 0.000 0.000 0.271 29 I C 2.024 178.175 176.117 0.057 0.000 1.286 29 I CA 1.218 62.548 61.300 0.051 0.000 1.449 29 I CB -0.387 37.639 38.000 0.042 0.000 1.086 29 I HN 0.198 nan 8.210 nan 0.000 0.483 30 A N 1.301 124.153 122.820 0.053 0.000 1.975 30 A HA 0.042 4.362 4.320 0.000 0.000 0.215 30 A C 2.155 179.778 177.584 0.065 0.000 1.170 30 A CA 1.011 53.084 52.037 0.060 0.000 0.656 30 A CB -0.399 18.638 19.000 0.061 0.000 0.821 30 A HN 0.484 nan 8.150 nan 0.000 0.449 31 L N -0.675 120.583 121.223 0.057 0.000 2.145 31 L HA 0.157 4.497 4.340 0.000 0.000 0.201 31 L C 2.302 179.240 176.870 0.113 0.000 1.075 31 L CA 1.870 56.745 54.840 0.059 0.000 0.773 31 L CB -0.541 41.529 42.059 0.018 0.000 0.936 31 L HN 0.315 nan 8.230 nan 0.000 0.451 32 R N 0.320 120.894 120.500 0.123 0.000 2.117 32 R HA -0.146 4.194 4.340 0.000 0.000 0.243 32 R C 1.617 178.048 176.300 0.218 0.000 1.143 32 R CA 1.887 58.113 56.100 0.210 0.000 0.968 32 R CB -0.661 29.734 30.300 0.157 0.000 0.863 32 R HN 0.448 nan 8.270 nan 0.000 0.444 33 N N -0.016 118.760 118.700 0.127 0.000 2.398 33 N HA -0.011 4.729 4.740 0.000 0.000 0.188 33 N C 0.935 176.494 175.510 0.081 0.000 1.122 33 N CA 0.276 53.374 53.050 0.081 0.000 0.866 33 N CB 0.208 38.726 38.487 0.052 0.000 0.970 33 N HN 0.276 nan 8.380 nan 0.000 0.462 34 R N -1.066 119.508 120.500 0.123 0.000 2.290 34 R HA 0.015 4.355 4.340 0.000 0.000 0.197 34 R C 1.499 177.895 176.300 0.160 0.000 0.913 34 R CA 0.052 56.217 56.100 0.108 0.000 1.040 34 R CB 0.127 30.485 30.300 0.097 0.000 0.992 34 R HN 0.169 nan 8.270 nan 0.000 0.500 35 W N 0.829 122.123 121.300 -0.010 0.000 2.644 35 W HA 0.105 4.765 4.660 0.000 0.000 0.279 35 W C 1.249 177.759 176.519 -0.014 0.000 1.164 35 W CA 0.446 57.782 57.345 -0.014 0.000 1.457 35 W CB 0.067 29.520 29.460 -0.011 0.000 1.087 35 W HN -0.201 nan 8.180 nan 0.000 0.573 36 R N 1.060 121.436 120.500 -0.206 0.000 2.303 36 R HA -0.120 4.220 4.340 0.000 0.000 0.225 36 R C 2.025 178.189 176.300 -0.226 0.000 1.114 36 R CA 1.275 57.147 56.100 -0.381 0.000 1.007 36 R CB -0.875 29.299 30.300 -0.211 0.000 0.861 36 R HN 0.394 nan 8.270 nan 0.000 0.471 37 R N -0.047 120.383 120.500 -0.116 0.000 2.193 37 R HA -0.035 4.305 4.340 0.000 0.000 0.213 37 R C 1.869 178.114 176.300 -0.092 0.000 1.055 37 R CA 0.686 56.739 56.100 -0.079 0.000 0.995 37 R CB -0.020 30.256 30.300 -0.039 0.000 0.893 37 R HN -0.036 nan 8.270 nan 0.000 0.459 38 M N 0.838 120.373 119.600 -0.108 0.000 2.098 38 M HA -0.046 4.434 4.480 0.000 0.000 0.262 38 M C 0.477 176.714 176.300 -0.103 0.000 1.072 38 M CA 1.689 56.944 55.300 -0.075 0.000 1.133 38 M CB 0.119 32.717 32.600 -0.003 0.000 1.344 38 M HN -0.064 nan 8.290 nan 0.000 0.414 39 Q N 0.998 120.687 119.800 -0.186 0.000 3.107 39 Q HA 0.404 4.744 4.340 0.000 0.000 0.268 39 Q C -1.360 174.572 176.000 -0.114 0.000 1.382 39 Q CA 0.532 56.242 55.803 -0.155 0.000 0.927 39 Q CB -0.767 27.834 28.738 -0.227 0.000 1.755 39 Q HN 0.390 nan 8.270 nan 0.000 0.545 40 L N -0.359 120.819 121.223 -0.075 0.000 2.465 40 L HA 0.283 4.623 4.340 0.000 0.000 0.257 40 L C 0.610 177.465 176.870 -0.025 0.000 0.988 40 L CA -1.207 53.603 54.840 -0.050 0.000 0.827 40 L CB 2.004 44.036 42.059 -0.046 0.000 1.397 40 L HN 0.352 nan 8.230 nan 0.000 0.410 41 Q N 0.427 120.220 119.800 -0.012 0.000 2.608 41 Q HA -0.067 4.274 4.340 0.000 0.000 0.400 41 Q C 0.436 176.445 176.000 0.015 0.000 1.147 41 Q CA 0.512 56.315 55.803 -0.001 0.000 0.948 41 Q CB 0.243 28.982 28.738 0.003 0.000 3.498 41 Q HN 0.619 nan 8.270 nan 0.000 0.481 42 E N 0.122 120.336 120.200 0.023 0.000 2.132 42 E HA 0.088 4.438 4.350 0.000 0.000 0.193 42 E C -1.042 175.638 176.600 0.132 0.000 0.951 42 E CA 0.094 56.513 56.400 0.031 0.000 0.843 42 E CB -0.899 28.787 29.700 -0.024 0.000 0.807 42 E HN 0.396 nan 8.360 nan 0.000 0.467 43 P HA -0.106 nan 4.420 nan 0.000 0.211 43 P C 0.238 177.643 177.300 0.175 0.000 1.179 43 P CA 1.235 64.459 63.100 0.207 0.000 0.910 43 P CB -0.006 31.757 31.700 0.105 0.000 0.785 44 L N -0.573 120.699 121.223 0.081 0.000 2.912 44 L HA 0.166 4.506 4.340 0.000 0.000 0.246 44 L C 1.779 178.668 176.870 0.032 0.000 1.371 44 L CA 0.463 55.323 54.840 0.034 0.000 1.196 44 L CB -0.685 41.381 42.059 0.011 0.000 1.596 44 L HN 0.039 nan 8.230 nan 0.000 0.429 45 R N -0.810 119.735 120.500 0.076 0.000 3.001 45 R HA -0.023 4.317 4.340 0.000 0.000 0.160 45 R C 1.969 178.306 176.300 0.061 0.000 0.830 45 R CA -0.037 56.090 56.100 0.044 0.000 1.363 45 R CB 0.149 30.471 30.300 0.037 0.000 1.669 45 R HN 0.537 nan 8.270 nan 0.000 0.553 46 H N 1.354 120.439 119.070 0.025 0.000 2.547 46 H HA 0.088 4.644 4.556 0.000 0.000 0.266 46 H C -0.829 174.637 175.328 0.231 0.000 0.988 46 H CA 0.545 56.658 56.048 0.109 0.000 1.147 46 H CB 0.174 29.995 29.762 0.099 0.000 1.365 46 H HN 0.363 nan 8.280 nan 0.000 0.589 47 E N 0.048 120.128 120.200 -0.200 0.000 2.460 47 E HA 0.455 4.805 4.350 0.000 0.000 0.249 47 E C -1.302 175.277 176.600 -0.035 0.000 0.962 47 E CA -1.001 55.298 56.400 -0.168 0.000 0.787 47 E CB 1.552 31.028 29.700 -0.374 0.000 1.341 47 E HN 0.045 nan 8.360 nan 0.000 0.407 48 V N 2.538 122.491 119.914 0.065 0.000 4.752 48 V HA 0.067 4.188 4.120 0.000 0.000 0.321 48 V C -0.851 175.314 176.094 0.119 0.000 1.055 48 V CA -0.189 62.145 62.300 0.058 0.000 1.683 48 V CB 0.984 32.825 31.823 0.030 0.000 0.508 48 V HN 0.725 nan 8.190 nan 0.000 0.468 49 T N 6.450 121.064 114.554 0.100 0.000 2.934 49 T HA 0.238 4.588 4.350 0.000 0.000 0.306 49 T C -2.339 172.427 174.700 0.109 0.000 1.042 49 T CA 0.110 62.278 62.100 0.113 0.000 1.145 49 T CB 0.788 69.692 68.868 0.061 0.000 0.982 49 T HN 0.561 nan 8.240 nan 0.000 0.544 50 P HA 0.086 nan 4.420 nan 0.000 0.266 50 P C -0.220 177.141 177.300 0.102 0.000 1.195 50 P CA -0.322 62.845 63.100 0.111 0.000 0.768 50 P CB 0.387 32.157 31.700 0.118 0.000 0.838 51 K N 3.517 123.966 120.400 0.082 0.000 2.110 51 K HA 0.137 4.457 4.320 0.000 0.000 0.260 51 K C 0.286 176.939 176.600 0.087 0.000 1.126 51 K CA 0.097 56.426 56.287 0.071 0.000 1.005 51 K CB -0.835 31.697 32.500 0.053 0.000 1.336 51 K HN 0.428 nan 8.250 nan 0.000 0.369 52 N N 2.200 120.966 118.700 0.110 0.000 2.305 52 N HA -0.004 4.736 4.740 0.000 0.000 0.232 52 N C 0.377 175.950 175.510 0.105 0.000 1.274 52 N CA 0.569 53.702 53.050 0.138 0.000 0.870 52 N CB 0.742 39.329 38.487 0.167 0.000 1.105 52 N HN 0.332 nan 8.380 nan 0.000 0.436 53 I N 1.115 121.759 120.570 0.125 0.000 2.603 53 I HA 0.363 4.533 4.170 0.000 0.000 0.300 53 I C -0.275 175.899 176.117 0.096 0.000 1.017 53 I CA -0.671 60.690 61.300 0.101 0.000 1.098 53 I CB 1.673 39.742 38.000 0.115 0.000 1.279 53 I HN 0.134 nan 8.210 nan 0.000 0.437 54 L N 5.794 127.048 121.223 0.052 0.000 2.377 54 L HA 0.487 4.827 4.340 0.000 0.000 0.270 54 L C -0.684 176.194 176.870 0.013 0.000 0.991 54 L CA -0.307 54.544 54.840 0.017 0.000 0.851 54 L CB 1.449 43.472 42.059 -0.059 0.000 1.218 54 L HN 0.515 nan 8.230 nan 0.000 0.420 55 M N 4.994 124.636 119.600 0.070 0.000 2.084 55 M HA 0.426 4.906 4.480 0.000 0.000 0.351 55 M C -0.580 175.760 176.300 0.067 0.000 1.240 55 M CA -0.127 55.224 55.300 0.085 0.000 1.083 55 M CB 1.108 33.808 32.600 0.167 0.000 1.593 55 M HN 0.420 nan 8.290 nan 0.000 0.463 56 I N 3.190 123.773 120.570 0.022 0.000 2.328 56 I HA 0.697 4.867 4.170 0.000 0.000 0.287 56 I C 0.449 176.610 176.117 0.072 0.000 1.012 56 I CA -0.355 60.963 61.300 0.030 0.000 1.195 56 I CB 1.204 39.156 38.000 -0.080 0.000 1.350 56 I HN 0.796 nan 8.210 nan 0.000 0.464 57 G N 5.784 114.651 108.800 0.112 0.000 2.523 57 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 57 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 57 G C -3.167 171.798 174.900 0.108 0.000 1.450 57 G CA -0.885 44.275 45.100 0.100 0.000 0.790 57 G HN 0.207 nan 8.290 nan 0.000 0.496 58 P HA 0.196 nan 4.420 nan 0.000 0.295 58 P C 0.134 177.488 177.300 0.091 0.000 1.300 58 P CA 0.401 63.554 63.100 0.088 0.000 0.801 58 P CB 0.307 32.060 31.700 0.088 0.000 1.420 59 T N -0.643 113.962 114.554 0.084 0.000 2.791 59 T HA 0.519 4.869 4.350 0.000 0.000 0.288 59 T C 0.282 175.034 174.700 0.087 0.000 0.999 59 T CA 0.275 62.423 62.100 0.080 0.000 0.952 59 T CB 0.520 69.425 68.868 0.062 0.000 0.938 59 T HN 0.749 nan 8.240 nan 0.000 0.444 60 G N 1.842 110.694 108.800 0.085 0.000 2.167 60 G HA2 -0.226 3.734 3.960 0.000 0.000 0.194 60 G HA3 -0.226 3.734 3.960 0.000 0.000 0.194 60 G C 0.631 175.583 174.900 0.085 0.000 1.027 60 G CA 0.130 45.273 45.100 0.073 0.000 0.717 60 G HN 1.081 nan 8.290 nan 0.000 0.501 61 V N -3.456 116.513 119.914 0.092 0.000 3.661 61 V HA 0.690 4.810 4.120 0.000 0.000 0.271 61 V C 1.589 177.724 176.094 0.069 0.000 1.315 61 V CA 1.021 63.377 62.300 0.092 0.000 1.072 61 V CB 0.497 32.380 31.823 0.100 0.000 0.830 61 V HN 2.188 nan 8.190 nan 0.000 0.443 62 G N 0.935 109.777 108.800 0.070 0.000 2.245 62 G HA2 -0.147 3.813 3.960 0.000 0.000 0.130 62 G HA3 -0.147 3.813 3.960 0.000 0.000 0.130 62 G C 0.347 175.291 174.900 0.074 0.000 1.040 62 G CA 0.195 45.329 45.100 0.055 0.000 0.713 62 G HN 0.414 nan 8.290 nan 0.000 0.488 63 K N -0.637 119.840 120.400 0.129 0.000 2.186 63 K HA 0.056 4.376 4.320 0.000 0.000 0.202 63 K C 2.269 178.998 176.600 0.215 0.000 1.052 63 K CA 1.474 57.888 56.287 0.210 0.000 0.965 63 K CB 0.092 32.761 32.500 0.282 0.000 0.746 63 K HN 0.293 nan 8.250 nan 0.000 0.457 64 T N 1.045 115.689 114.554 0.149 0.000 3.009 64 T HA -0.001 4.349 4.350 0.000 0.000 0.258 64 T C 1.512 176.110 174.700 -0.170 0.000 1.063 64 T CA 0.528 62.596 62.100 -0.055 0.000 1.139 64 T CB 0.146 69.126 68.868 0.186 0.000 0.890 64 T HN 0.092 nan 8.240 nan 0.000 0.471 65 E N 1.586 121.744 120.200 -0.070 0.000 2.038 65 E HA -0.043 4.307 4.350 0.000 0.000 0.195 65 E C 2.109 178.610 176.600 -0.164 0.000 1.000 65 E CA 0.978 57.322 56.400 -0.093 0.000 0.803 65 E CB -0.390 29.290 29.700 -0.033 0.000 0.750 65 E HN 0.494 nan 8.360 nan 0.000 0.448 66 I N 0.686 121.180 120.570 -0.126 0.000 2.850 66 I HA -0.214 3.956 4.170 0.000 0.000 0.266 66 I C 2.076 178.062 176.117 -0.219 0.000 1.257 66 I CA 0.768 61.989 61.300 -0.131 0.000 1.465 66 I CB -0.227 37.741 38.000 -0.053 0.000 1.091 66 I HN -0.019 nan 8.210 nan 0.000 0.467 67 A N 0.296 122.905 122.820 -0.352 0.000 2.115 67 A HA -0.001 4.319 4.320 0.000 0.000 0.211 67 A C 2.401 179.508 177.584 -0.794 0.000 1.169 67 A CA 0.245 52.003 52.037 -0.464 0.000 0.787 67 A CB -0.157 18.349 19.000 -0.824 0.000 0.858 67 A HN 0.294 nan 8.150 nan 0.000 0.474 68 R N -0.742 119.332 120.500 -0.709 0.000 2.090 68 R HA 0.088 4.428 4.340 0.000 0.000 0.219 68 R C 0.961 176.911 176.300 -0.584 0.000 1.100 68 R CA 0.178 55.761 56.100 -0.862 0.000 0.991 68 R CB -0.015 30.051 30.300 -0.389 0.000 0.893 68 R HN 0.105 nan 8.270 nan 0.000 0.443 69 R N 1.061 121.318 120.500 -0.406 0.000 2.535 69 R HA 0.021 4.361 4.340 0.000 0.000 0.233 69 R C 0.417 176.533 176.300 -0.307 0.000 1.202 69 R CA 0.320 56.205 56.100 -0.360 0.000 1.205 69 R CB -0.139 29.954 30.300 -0.345 0.000 1.153 69 R HN 0.236 nan 8.270 nan 0.000 0.512 70 L N -1.724 119.289 121.223 -0.350 0.000 3.519 70 L HA 0.319 4.659 4.340 0.000 0.000 0.323 70 L C 0.807 177.503 176.870 -0.290 0.000 1.289 70 L CA 0.165 54.849 54.840 -0.261 0.000 1.039 70 L CB 0.776 42.712 42.059 -0.205 0.000 1.438 70 L HN 0.008 nan 8.230 nan 0.000 0.619 71 A N -1.122 121.460 122.820 -0.396 0.000 2.211 71 A HA 0.338 4.658 4.320 0.000 0.000 0.208 71 A C 1.793 179.244 177.584 -0.221 0.000 1.250 71 A CA 0.021 51.850 52.037 -0.347 0.000 0.935 71 A CB 0.241 18.841 19.000 -0.667 0.000 0.982 71 A HN 0.111 nan 8.150 nan 0.000 0.490 72 K N -0.569 119.690 120.400 -0.235 0.000 2.286 72 K HA 0.298 4.618 4.320 0.000 0.000 0.203 72 K C 0.223 176.734 176.600 -0.149 0.000 1.078 72 K CA 0.459 56.646 56.287 -0.167 0.000 0.957 72 K CB -0.284 32.113 32.500 -0.171 0.000 1.018 72 K HN 0.323 nan 8.250 nan 0.000 0.484 73 L N 1.113 122.231 121.223 -0.174 0.000 2.855 73 L HA 0.147 4.487 4.340 0.000 0.000 0.245 73 L C 0.771 177.565 176.870 -0.126 0.000 1.276 73 L CA 0.259 55.016 54.840 -0.139 0.000 1.118 73 L CB -0.206 41.764 42.059 -0.149 0.000 1.444 73 L HN 0.169 nan 8.230 nan 0.000 0.440 74 A N -1.356 121.389 122.820 -0.125 0.000 2.584 74 A HA 0.069 4.389 4.320 0.000 0.000 0.164 74 A C 0.613 178.134 177.584 -0.105 0.000 1.688 74 A CA -0.254 51.712 52.037 -0.118 0.000 1.136 74 A CB -0.486 18.446 19.000 -0.113 0.000 1.290 74 A HN 0.305 nan 8.150 nan 0.000 0.420 75 N N -0.239 118.400 118.700 -0.102 0.000 2.456 75 N HA 0.036 4.776 4.740 0.000 0.000 0.297 75 N C -0.431 175.044 175.510 -0.059 0.000 1.441 75 N CA 0.495 53.498 53.050 -0.079 0.000 0.649 75 N CB -0.347 38.098 38.487 -0.070 0.000 0.983 75 N HN 1.824 nan 8.380 nan 0.000 0.488 76 A N 3.848 126.642 122.820 -0.044 0.000 2.583 76 A HA 0.582 4.902 4.320 0.000 0.000 0.292 76 A C -2.966 174.631 177.584 0.022 0.000 1.045 76 A CA -0.913 51.115 52.037 -0.015 0.000 0.672 76 A CB 1.239 20.230 19.000 -0.015 0.000 1.283 76 A HN 0.250 nan 8.150 nan 0.000 0.419 77 P HA 0.374 nan 4.420 nan 0.000 0.262 77 P C -1.069 176.313 177.300 0.137 0.000 1.199 77 P CA 0.629 63.761 63.100 0.054 0.000 0.763 77 P CB -0.032 31.673 31.700 0.009 0.000 0.790 78 F N 5.482 125.409 119.950 -0.040 0.000 2.556 78 F HA 0.787 5.314 4.527 0.000 0.000 0.327 78 F C -0.810 174.987 175.800 -0.005 0.000 1.059 78 F CA -1.306 56.676 58.000 -0.030 0.000 0.953 78 F CB 1.284 40.257 39.000 -0.044 0.000 1.227 78 F HN 0.159 nan 8.300 nan 0.000 0.478 79 I N 3.409 123.489 120.570 -0.817 0.000 2.739 79 I HA 0.280 4.450 4.170 0.000 0.000 0.287 79 I C -2.007 173.741 176.117 -0.615 0.000 1.558 79 I CA -0.454 60.520 61.300 -0.543 0.000 1.050 79 I CB 1.739 39.608 38.000 -0.217 0.000 1.432 79 I HN 0.616 nan 8.210 nan 0.000 0.432 80 K N 6.688 126.870 120.400 -0.364 0.000 2.221 80 K HA 0.908 5.228 4.320 0.000 0.000 0.258 80 K C -1.535 175.037 176.600 -0.046 0.000 0.944 80 K CA -0.671 55.549 56.287 -0.111 0.000 0.823 80 K CB 1.668 34.205 32.500 0.062 0.000 1.113 80 K HN 0.548 nan 8.250 nan 0.000 0.431 81 V N 0.063 119.955 119.914 -0.035 0.000 2.888 81 V HA 0.540 4.660 4.120 0.000 0.000 0.309 81 V C -1.205 174.855 176.094 -0.057 0.000 1.114 81 V CA -0.926 61.352 62.300 -0.037 0.000 0.940 81 V CB 1.661 33.467 31.823 -0.029 0.000 1.021 81 V HN 0.926 nan 8.190 nan 0.000 0.426 82 E N 2.832 123.007 120.200 -0.041 0.000 2.191 82 E HA 0.747 5.097 4.350 0.000 0.000 0.263 82 E C 0.230 176.805 176.600 -0.042 0.000 0.881 82 E CA -0.501 55.869 56.400 -0.050 0.000 0.757 82 E CB 1.940 31.620 29.700 -0.033 0.000 1.147 82 E HN 1.275 nan 8.360 nan 0.000 0.414 96 V N 1.410 121.325 119.914 0.001 0.000 3.212 96 V HA 0.093 4.213 4.120 0.000 0.000 0.244 96 V C 0.911 177.014 176.094 0.015 0.000 1.151 96 V CA 1.014 63.316 62.300 0.003 0.000 1.119 96 V CB 0.024 31.844 31.823 -0.006 0.000 0.838 96 V HN 0.666 nan 8.190 nan 0.000 0.470 97 D N 1.250 121.659 120.400 0.015 0.000 2.348 97 D HA -0.062 4.578 4.640 0.000 0.000 0.216 97 D C 2.014 178.329 176.300 0.024 0.000 0.970 97 D CA 1.366 55.381 54.000 0.024 0.000 0.889 97 D CB 0.086 40.898 40.800 0.021 0.000 0.912 97 D HN 0.590 nan 8.370 nan 0.000 0.524 98 S N -0.203 115.507 115.700 0.018 0.000 2.754 98 S HA 0.108 4.578 4.470 0.000 0.000 0.223 98 S C 1.628 176.236 174.600 0.013 0.000 0.951 98 S CA -0.213 57.996 58.200 0.015 0.000 0.954 98 S CB -0.425 62.782 63.200 0.011 0.000 0.780 98 S HN 0.205 nan 8.310 nan 0.000 0.509 99 I N 0.042 120.625 120.570 0.021 0.000 3.462 99 I HA 0.117 4.287 4.170 0.000 0.000 0.290 99 I C 1.563 177.692 176.117 0.020 0.000 1.236 99 I CA 0.257 61.570 61.300 0.022 0.000 1.418 99 I CB 0.029 38.056 38.000 0.046 0.000 1.102 99 I HN 0.304 nan 8.210 nan 0.000 0.441 100 I N 0.553 121.140 120.570 0.028 0.000 2.867 100 I HA -0.049 4.121 4.170 0.000 0.000 0.265 100 I C 2.434 178.549 176.117 -0.002 0.000 1.162 100 I CA 0.989 62.300 61.300 0.019 0.000 1.471 100 I CB -0.787 37.236 38.000 0.038 0.000 1.123 100 I HN 0.194 nan 8.210 nan 0.000 0.440 101 R N 0.913 121.416 120.500 0.005 0.000 2.285 101 R HA -0.140 4.200 4.340 0.000 0.000 0.213 101 R C 0.998 177.288 176.300 -0.016 0.000 1.068 101 R CA 1.103 57.203 56.100 0.000 0.000 1.004 101 R CB 0.158 30.469 30.300 0.018 0.000 0.873 101 R HN 0.237 nan 8.270 nan 0.000 0.467 102 D N -0.498 119.891 120.400 -0.018 0.000 2.388 102 D HA -0.052 4.588 4.640 0.000 0.000 0.208 102 D C 1.278 177.555 176.300 -0.039 0.000 1.035 102 D CA 0.214 54.199 54.000 -0.025 0.000 0.875 102 D CB 0.241 41.029 40.800 -0.020 0.000 0.984 102 D HN 0.122 nan 8.370 nan 0.000 0.508 103 L N 0.340 121.537 121.223 -0.042 0.000 2.313 103 L HA 0.052 4.392 4.340 0.000 0.000 0.214 103 L C 1.784 178.617 176.870 -0.061 0.000 1.119 103 L CA 1.402 56.214 54.840 -0.047 0.000 0.809 103 L CB -0.254 41.777 42.059 -0.047 0.000 0.933 103 L HN -0.121 nan 8.230 nan 0.000 0.449 104 T N -1.346 113.154 114.554 -0.089 0.000 2.976 104 T HA -0.053 4.297 4.350 0.000 0.000 0.257 104 T C 1.124 175.698 174.700 -0.210 0.000 1.051 104 T CA 1.166 63.167 62.100 -0.165 0.000 1.141 104 T CB -0.097 68.641 68.868 -0.216 0.000 0.881 104 T HN 0.245 nan 8.240 nan 0.000 0.461 105 D N 0.843 121.156 120.400 -0.144 0.000 2.371 105 D HA 0.047 4.687 4.640 0.000 0.000 0.221 105 D C 1.625 177.896 176.300 -0.049 0.000 0.986 105 D CA 0.373 54.318 54.000 -0.093 0.000 0.899 105 D CB 0.024 40.804 40.800 -0.032 0.000 0.902 105 D HN 0.230 nan 8.370 nan 0.000 0.530 106 S N -1.199 114.473 115.700 -0.048 0.000 2.554 106 S HA 0.392 4.862 4.470 0.000 0.000 0.226 106 S C 1.454 176.043 174.600 -0.018 0.000 0.980 106 S CA 0.206 58.396 58.200 -0.017 0.000 0.939 106 S CB 0.208 63.408 63.200 -0.001 0.000 0.832 106 S HN 0.191 nan 8.310 nan 0.000 0.486 107 A N 1.333 124.126 122.820 -0.045 0.000 2.014 107 A HA 0.307 4.627 4.320 0.000 0.000 0.210 107 A C 1.988 179.556 177.584 -0.027 0.000 1.188 107 A CA 0.231 52.244 52.037 -0.039 0.000 0.731 107 A CB -0.279 18.683 19.000 -0.063 0.000 0.858 107 A HN 0.484 nan 8.150 nan 0.000 0.464 108 M N 0.621 120.202 119.600 -0.031 0.000 2.067 108 M HA -0.067 4.413 4.480 0.000 0.000 0.260 108 M C 1.269 177.574 176.300 0.009 0.000 1.069 108 M CA 1.406 56.709 55.300 0.005 0.000 1.117 108 M CB -1.347 31.273 32.600 0.033 0.000 1.334 108 M HN 0.265 nan 8.290 nan 0.000 0.407 109 K N 0.269 120.672 120.400 0.005 0.000 2.699 109 K HA 0.021 4.341 4.320 0.000 0.000 0.205 109 K C 1.345 177.946 176.600 0.001 0.000 1.008 109 K CA 0.213 56.504 56.287 0.006 0.000 1.100 109 K CB -0.068 32.436 32.500 0.007 0.000 0.878 109 K HN 0.344 nan 8.250 nan 0.000 0.496 110 L N -1.799 119.423 121.223 -0.001 0.000 2.658 110 L HA 0.028 4.368 4.340 0.000 0.000 0.201 110 L C 0.949 177.817 176.870 -0.004 0.000 1.050 110 L CA 0.042 54.878 54.840 -0.006 0.000 0.893 110 L CB 0.536 42.590 42.059 -0.009 0.000 1.503 110 L HN -0.185 nan 8.230 nan 0.000 0.485 111 V N 0.688 120.602 119.914 -0.000 0.000 3.413 111 V HA 0.106 4.226 4.120 0.000 0.000 0.344 111 V C 1.023 177.123 176.094 0.010 0.000 1.225 111 V CA 0.690 62.993 62.300 0.004 0.000 1.324 111 V CB -0.731 31.097 31.823 0.009 0.000 1.161 111 V HN 0.415 nan 8.190 nan 0.000 0.432 112 R N -0.334 120.171 120.500 0.008 0.000 2.401 112 R HA 0.055 4.395 4.340 0.000 0.000 0.152 112 R C 1.213 177.517 176.300 0.007 0.000 0.549 112 R CA 0.334 56.440 56.100 0.010 0.000 0.764 112 R CB 0.104 30.416 30.300 0.019 0.000 1.258 112 R HN 0.474 nan 8.270 nan 0.000 0.520 113 Q N -0.270 119.531 119.800 0.002 0.000 2.471 113 Q HA 0.138 4.478 4.340 0.000 0.000 0.241 113 Q C 1.076 177.074 176.000 -0.005 0.000 0.886 113 Q CA 0.267 56.070 55.803 -0.001 0.000 0.953 113 Q CB 0.505 29.241 28.738 -0.003 0.000 1.108 113 Q HN 0.361 nan 8.270 nan 0.000 0.575 114 Q N -0.003 119.794 119.800 -0.007 0.000 2.324 114 Q HA -0.005 4.335 4.340 0.000 0.000 0.207 114 Q C 1.526 177.522 176.000 -0.007 0.000 0.928 114 Q CA 0.630 56.428 55.803 -0.009 0.000 0.890 114 Q CB 0.328 29.057 28.738 -0.014 0.000 1.001 114 Q HN 0.314 nan 8.270 nan 0.000 0.517 115 E N 0.776 120.974 120.200 -0.004 0.000 2.204 115 E HA -0.167 4.183 4.350 0.000 0.000 0.194 115 E C 1.658 178.258 176.600 0.000 0.000 0.989 115 E CA 0.516 56.915 56.400 -0.001 0.000 0.824 115 E CB 0.185 29.886 29.700 0.002 0.000 0.756 115 E HN 0.200 nan 8.360 nan 0.000 0.477 116 I N 0.237 120.807 120.570 0.001 0.000 2.761 116 I HA -0.040 4.130 4.170 0.000 0.000 0.261 116 I C 1.492 177.608 176.117 -0.001 0.000 1.198 116 I CA 0.777 62.078 61.300 0.002 0.000 1.482 116 I CB 0.194 38.195 38.000 0.003 0.000 1.100 116 I HN 0.047 nan 8.210 nan 0.000 0.445 117 A N -0.263 122.555 122.820 -0.003 0.000 2.507 117 A HA 0.201 4.521 4.320 0.000 0.000 0.270 117 A C 1.770 179.351 177.584 -0.005 0.000 1.318 117 A CA -0.087 51.947 52.037 -0.005 0.000 0.924 117 A CB -0.301 18.695 19.000 -0.006 0.000 1.061 117 A HN 0.253 nan 8.150 nan 0.000 0.516 118 K N -0.544 119.853 120.400 -0.004 0.000 2.603 118 K HA 0.098 4.418 4.320 0.000 0.000 0.205 118 K C -0.728 175.870 176.600 -0.003 0.000 1.500 118 K CA 0.163 56.447 56.287 -0.004 0.000 1.059 118 K CB 0.384 32.880 32.500 -0.005 0.000 1.416 118 K HN 0.341 nan 8.250 nan 0.000 0.562 119 N N 2.899 121.598 118.700 -0.001 0.000 3.083 119 N HA 0.120 4.860 4.740 0.000 0.000 0.260 119 N C -0.707 174.803 175.510 -0.000 0.000 1.163 119 N CA 0.038 53.088 53.050 -0.000 0.000 1.060 119 N CB 0.829 39.317 38.487 0.001 0.000 1.345 119 N HN 0.250 nan 8.380 nan 0.000 0.515 234 L N 0.656 121.880 121.223 0.002 0.000 4.179 234 L HA -0.256 4.084 4.340 0.000 0.000 0.418 234 L C 0.403 177.275 176.870 0.004 0.000 1.168 234 L CA 1.305 56.147 54.840 0.003 0.000 0.972 234 L CB -1.542 40.518 42.059 0.003 0.000 2.005 234 L HN 0.826 nan 8.230 nan 0.000 0.935 235 I N -0.575 119.997 120.570 0.004 0.000 2.036 235 I HA -0.283 3.887 4.170 0.000 0.000 0.231 235 I C 1.614 177.735 176.117 0.007 0.000 1.044 235 I CA 1.660 62.963 61.300 0.005 0.000 1.315 235 I CB -0.366 37.637 38.000 0.004 0.000 1.051 235 I HN 0.701 nan 8.210 nan 0.000 0.391 236 N N 0.854 119.557 118.700 0.005 0.000 2.648 236 N HA -0.116 4.624 4.740 0.000 0.000 0.265 236 N C -2.056 173.458 175.510 0.008 0.000 1.100 236 N CA -0.361 52.692 53.050 0.005 0.000 0.715 236 N CB -0.195 38.295 38.487 0.006 0.000 0.881 236 N HN 0.154 nan 8.380 nan 0.000 0.548 237 P HA -0.041 nan 4.420 nan 0.000 0.251 237 P C 0.417 177.719 177.300 0.003 0.000 1.251 237 P CA 0.503 63.606 63.100 0.005 0.000 0.763 237 P CB 0.219 31.916 31.700 -0.005 0.000 1.067 238 E N -0.717 119.486 120.200 0.006 0.000 2.415 238 E HA -0.045 4.305 4.350 0.000 0.000 0.197 238 E C 1.498 178.108 176.600 0.016 0.000 1.007 238 E CA 0.529 56.933 56.400 0.006 0.000 0.890 238 E CB 0.237 29.939 29.700 0.003 0.000 0.891 238 E HN 0.223 nan 8.360 nan 0.000 0.496 239 E N 0.051 120.263 120.200 0.019 0.000 2.276 239 E HA 0.026 4.376 4.350 0.000 0.000 0.193 239 E C 0.977 177.597 176.600 0.035 0.000 0.983 239 E CA 0.187 56.601 56.400 0.023 0.000 0.861 239 E CB 0.127 29.838 29.700 0.018 0.000 0.817 239 E HN 0.006 nan 8.360 nan 0.000 0.485 240 L N 0.859 122.108 121.223 0.043 0.000 2.713 240 L HA 0.084 4.424 4.340 0.000 0.000 0.245 240 L C 0.921 177.854 176.870 0.105 0.000 1.169 240 L CA 0.839 55.719 54.840 0.067 0.000 0.962 240 L CB 0.074 42.177 42.059 0.073 0.000 1.161 240 L HN -0.098 nan 8.230 nan 0.000 0.427 241 K N -0.893 119.551 120.400 0.075 0.000 2.447 241 K HA 0.270 4.590 4.320 0.000 0.000 0.205 241 K C 0.781 177.418 176.600 0.063 0.000 1.059 241 K CA 0.137 56.472 56.287 0.080 0.000 1.065 241 K CB 1.346 33.868 32.500 0.038 0.000 0.885 241 K HN 0.117 nan 8.250 nan 0.000 0.545 242 Q N -0.583 119.248 119.800 0.051 0.000 1.687 242 Q HA 0.173 4.513 4.340 0.000 0.000 0.173 242 Q C 0.973 176.994 176.000 0.034 0.000 0.704 242 Q CA 0.360 56.187 55.803 0.040 0.000 0.762 242 Q CB 0.760 29.517 28.738 0.032 0.000 1.202 242 Q HN 0.043 nan 8.270 nan 0.000 0.384 243 K N -1.200 119.220 120.400 0.034 0.000 2.391 243 K HA 0.409 4.729 4.320 0.000 0.000 0.197 243 K C 1.044 177.658 176.600 0.025 0.000 1.087 243 K CA 0.822 57.125 56.287 0.026 0.000 1.012 243 K CB 0.476 32.990 32.500 0.023 0.000 0.925 243 K HN 0.112 nan 8.250 nan 0.000 0.547 244 A N 0.570 123.409 122.820 0.032 0.000 2.220 244 A HA 0.212 4.532 4.320 0.000 0.000 0.211 244 A C 1.606 179.197 177.584 0.011 0.000 1.176 244 A CA 0.061 52.111 52.037 0.022 0.000 0.834 244 A CB -0.091 18.930 19.000 0.035 0.000 0.868 244 A HN 0.219 nan 8.150 nan 0.000 0.488 245 I N -0.486 120.099 120.570 0.026 0.000 2.584 245 I HA -0.115 4.055 4.170 0.000 0.000 0.255 245 I C 1.364 177.496 176.117 0.025 0.000 1.145 245 I CA 0.992 62.307 61.300 0.024 0.000 1.462 245 I CB -0.200 37.824 38.000 0.041 0.000 1.102 245 I HN 0.154 nan 8.210 nan 0.000 0.433 246 D N 1.365 121.780 120.400 0.026 0.000 2.264 246 D HA -0.093 4.547 4.640 0.000 0.000 0.208 246 D C 2.044 178.356 176.300 0.020 0.000 0.966 246 D CA 0.926 54.942 54.000 0.027 0.000 0.864 246 D CB 0.035 40.850 40.800 0.025 0.000 0.933 246 D HN 0.282 nan 8.370 nan 0.000 0.499 247 A N -0.397 122.431 122.820 0.012 0.000 2.206 247 A HA 0.085 4.405 4.320 0.000 0.000 0.211 247 A C 1.863 179.446 177.584 -0.001 0.000 1.158 247 A CA 0.553 52.592 52.037 0.003 0.000 0.761 247 A CB 0.207 19.205 19.000 -0.002 0.000 0.801 247 A HN 0.146 nan 8.150 nan 0.000 0.473 248 V N -1.331 118.584 119.914 0.002 0.000 2.950 248 V HA -0.036 4.084 4.120 0.000 0.000 0.231 248 V C 1.915 178.015 176.094 0.010 0.000 1.205 248 V CA 0.877 63.174 62.300 -0.005 0.000 1.239 248 V CB -0.612 31.201 31.823 -0.017 0.000 1.050 248 V HN 0.501 nan 8.190 nan 0.000 0.498 249 E N 0.300 120.520 120.200 0.033 0.000 2.273 249 E HA -0.317 4.033 4.350 0.000 0.000 0.198 249 E C 1.925 178.580 176.600 0.091 0.000 1.002 249 E CA 1.676 58.119 56.400 0.072 0.000 0.828 249 E CB 0.085 29.842 29.700 0.093 0.000 0.747 249 E HN 0.520 nan 8.360 nan 0.000 0.491 250 Q N 0.521 120.352 119.800 0.053 0.000 2.389 250 Q HA 0.062 4.402 4.340 0.000 0.000 0.198 250 Q C -0.027 175.993 176.000 0.033 0.000 0.967 250 Q CA 0.646 56.475 55.803 0.043 0.000 0.863 250 Q CB 0.562 29.317 28.738 0.029 0.000 0.987 250 Q HN -0.023 nan 8.270 nan 0.000 0.557 251 N N 1.145 119.856 118.700 0.017 0.000 2.500 251 N HA 0.466 5.206 4.740 0.000 0.000 0.236 251 N C -1.066 174.441 175.510 -0.005 0.000 1.022 251 N CA 0.358 53.412 53.050 0.006 0.000 0.935 251 N CB 1.165 39.651 38.487 -0.002 0.000 1.147 251 N HN 0.343 nan 8.380 nan 0.000 0.512 252 G N 1.765 110.552 108.800 -0.021 0.000 2.719 252 G HA2 0.502 4.462 3.960 0.000 0.000 0.284 252 G HA3 0.502 4.462 3.960 0.000 0.000 0.284 252 G C -0.703 174.148 174.900 -0.082 0.000 1.488 252 G CA -0.424 44.642 45.100 -0.055 0.000 1.139 252 G HN 0.407 nan 8.290 nan 0.000 0.552 253 I N 2.937 123.506 120.570 -0.002 0.000 2.405 253 I HA 0.250 4.420 4.170 0.000 0.000 0.280 253 I C -0.347 175.803 176.117 0.055 0.000 1.027 253 I CA -0.932 60.409 61.300 0.069 0.000 1.161 253 I CB 1.952 40.096 38.000 0.240 0.000 1.300 253 I HN 0.075 nan 8.210 nan 0.000 0.463 254 V N 6.498 126.365 119.914 -0.079 0.000 2.370 254 V HA 0.300 4.420 4.120 0.000 0.000 0.279 254 V C -0.442 175.763 176.094 0.185 0.000 1.029 254 V CA -0.551 61.735 62.300 -0.025 0.000 0.870 254 V CB 1.378 33.172 31.823 -0.047 0.000 0.984 254 V HN 0.401 nan 8.190 nan 0.000 0.451 255 F N 6.351 126.248 119.950 -0.088 0.000 2.411 255 F HA 0.631 5.158 4.527 0.000 0.000 0.352 255 F C -0.043 175.761 175.800 0.006 0.000 1.123 255 F CA -1.227 56.773 58.000 0.001 0.000 1.044 255 F CB 1.112 40.096 39.000 -0.026 0.000 1.135 255 F HN 0.360 nan 8.300 nan 0.000 0.461 256 I N 5.531 125.876 120.570 -0.376 0.000 2.347 256 I HA 0.164 4.334 4.170 0.000 0.000 0.283 256 I C -0.567 175.216 176.117 -0.556 0.000 1.058 256 I CA -0.638 60.463 61.300 -0.330 0.000 1.202 256 I CB 0.695 38.612 38.000 -0.139 0.000 1.386 256 I HN 0.468 nan 8.210 nan 0.000 0.475 257 D N 6.410 126.511 120.400 -0.498 0.000 2.302 257 D HA 0.079 4.719 4.640 0.000 0.000 0.248 257 D C -0.007 176.193 176.300 -0.166 0.000 1.094 257 D CA 0.449 54.234 54.000 -0.360 0.000 0.897 257 D CB 0.776 41.497 40.800 -0.131 0.000 1.200 257 D HN 0.329 nan 8.370 nan 0.000 0.429 258 E N 2.275 122.412 120.200 -0.105 0.000 2.560 258 E HA -0.221 4.129 4.350 0.000 0.000 0.158 258 E C 0.229 176.772 176.600 -0.094 0.000 1.709 258 E CA 0.278 56.632 56.400 -0.077 0.000 0.653 258 E CB -1.152 28.511 29.700 -0.061 0.000 1.090 258 E HN 0.646 nan 8.360 nan 0.000 0.355 259 I N 0.782 121.307 120.570 -0.075 0.000 3.854 259 I HA -0.098 4.072 4.170 0.000 0.000 0.312 259 I C 1.769 177.802 176.117 -0.139 0.000 1.273 259 I CA 0.490 61.755 61.300 -0.059 0.000 1.298 259 I CB 0.265 38.279 38.000 0.025 0.000 1.071 259 I HN 0.205 nan 8.210 nan 0.000 0.428 260 D N 0.832 121.029 120.400 -0.337 0.000 2.350 260 D HA -0.194 4.446 4.640 0.000 0.000 0.216 260 D C 1.147 177.217 176.300 -0.384 0.000 0.968 260 D CA 0.529 54.086 54.000 -0.738 0.000 0.894 260 D CB -0.264 39.749 40.800 -1.311 0.000 0.909 260 D HN 0.229 nan 8.370 nan 0.000 0.520 261 K N 0.853 121.115 120.400 -0.231 0.000 2.569 261 K HA 0.116 4.436 4.320 0.000 0.000 0.193 261 K C 1.161 177.693 176.600 -0.114 0.000 1.026 261 K CA 0.048 56.245 56.287 -0.150 0.000 1.093 261 K CB 0.050 32.486 32.500 -0.107 0.000 0.849 261 K HN 0.567 nan 8.250 nan 0.000 0.509 262 I N -3.039 117.461 120.570 -0.118 0.000 2.913 262 I HA 0.270 4.440 4.170 0.000 0.000 0.334 262 I C -0.489 175.587 176.117 -0.068 0.000 1.449 262 I CA -0.701 60.552 61.300 -0.078 0.000 0.867 262 I CB 0.063 38.026 38.000 -0.061 0.000 1.918 262 I HN -0.270 nan 8.210 nan 0.000 0.556 263 C N 1.333 120.584 119.300 -0.082 0.000 2.505 263 C HA 0.477 4.937 4.460 0.000 0.000 0.358 263 C C 0.473 175.437 174.990 -0.042 0.000 1.226 263 C CA -0.734 58.250 59.018 -0.057 0.000 1.900 263 C CB 2.005 29.701 27.740 -0.073 0.000 2.306 263 C HN 0.588 nan 8.230 nan 0.000 0.512 264 K N 1.958 122.344 120.400 -0.024 0.000 2.336 264 K HA 0.314 4.634 4.320 0.000 0.000 0.290 264 K C -0.254 176.334 176.600 -0.020 0.000 1.067 264 K CA 0.306 56.582 56.287 -0.019 0.000 0.962 264 K CB 0.020 32.514 32.500 -0.009 0.000 1.008 264 K HN 0.688 nan 8.250 nan 0.000 0.467 270 G N 1.870 110.658 108.800 -0.019 0.000 4.000 270 G HA2 0.584 4.544 3.960 0.000 0.000 0.260 270 G HA3 0.584 4.544 3.960 0.000 0.000 0.260 270 G C 0.524 175.416 174.900 -0.013 0.000 1.047 270 G CA 0.528 45.619 45.100 -0.015 0.000 0.860 270 G HN 1.016 nan 8.290 nan 0.000 0.464 271 A N 0.659 123.471 122.820 -0.014 0.000 1.876 271 A HA 0.513 4.833 4.320 0.000 0.000 0.193 271 A C 0.302 177.879 177.584 -0.013 0.000 1.883 271 A CA 0.943 52.973 52.037 -0.013 0.000 1.052 271 A CB 0.247 19.239 19.000 -0.013 0.000 1.049 271 A HN 0.322 nan 8.150 nan 0.000 0.615 272 D N -1.082 119.309 120.400 -0.015 0.000 2.269 272 D HA 0.500 5.140 4.640 0.000 0.000 0.244 272 D C -0.705 175.585 176.300 -0.017 0.000 0.992 272 D CA -0.589 53.402 54.000 -0.015 0.000 0.894 272 D CB 1.959 42.750 40.800 -0.015 0.000 1.248 272 D HN 0.068 nan 8.370 nan 0.000 0.468 273 V N 1.715 121.619 119.914 -0.016 0.000 2.454 273 V HA 0.203 4.323 4.120 0.000 0.000 0.255 273 V C 0.782 176.866 176.094 -0.018 0.000 1.009 273 V CA -0.051 62.238 62.300 -0.018 0.000 1.149 273 V CB -0.011 31.802 31.823 -0.016 0.000 1.418 273 V HN 0.769 nan 8.190 nan 0.000 0.567 274 S N 0.751 116.440 115.700 -0.019 0.000 2.524 274 S HA 0.126 4.596 4.470 0.000 0.000 0.215 274 S C 1.548 176.135 174.600 -0.022 0.000 0.986 274 S CA -0.292 57.897 58.200 -0.019 0.000 0.911 274 S CB -0.014 63.176 63.200 -0.017 0.000 0.805 274 S HN 0.592 nan 8.310 nan 0.000 0.501 275 R N 1.223 121.707 120.500 -0.026 0.000 2.280 275 R HA 0.170 4.510 4.340 0.000 0.000 0.207 275 R C 1.799 178.081 176.300 -0.031 0.000 1.043 275 R CA 1.026 57.107 56.100 -0.031 0.000 1.006 275 R CB -0.122 30.155 30.300 -0.038 0.000 0.885 275 R HN 0.544 nan 8.270 nan 0.000 0.467 276 E N 0.039 120.224 120.200 -0.026 0.000 2.479 276 E HA 0.015 4.365 4.350 0.000 0.000 0.193 276 E C 1.376 177.962 176.600 -0.023 0.000 1.049 276 E CA -0.007 56.379 56.400 -0.024 0.000 0.870 276 E CB 0.387 30.076 29.700 -0.020 0.000 0.944 276 E HN 0.403 nan 8.360 nan 0.000 0.492 277 G N -0.225 108.561 108.800 -0.023 0.000 2.576 277 G HA2 -0.085 3.875 3.960 0.000 0.000 0.210 277 G HA3 -0.085 3.875 3.960 0.000 0.000 0.210 277 G C 1.461 176.346 174.900 -0.025 0.000 1.143 277 G CA -0.004 45.083 45.100 -0.022 0.000 0.819 277 G HN 0.158 nan 8.290 nan 0.000 0.534 278 V N 0.598 120.496 119.914 -0.027 0.000 2.358 278 V HA -0.169 3.951 4.120 0.000 0.000 0.246 278 V C 2.671 178.743 176.094 -0.037 0.000 1.047 278 V CA 2.055 64.337 62.300 -0.031 0.000 1.035 278 V CB -0.200 31.604 31.823 -0.032 0.000 0.658 278 V HN 0.433 nan 8.190 nan 0.000 0.452 279 Q N -0.810 118.967 119.800 -0.037 0.000 2.437 279 Q HA -0.188 4.152 4.340 0.000 0.000 0.210 279 Q C 2.184 178.158 176.000 -0.044 0.000 0.972 279 Q CA 1.030 56.809 55.803 -0.041 0.000 0.903 279 Q CB 0.139 28.858 28.738 -0.032 0.000 0.967 279 Q HN 0.375 nan 8.270 nan 0.000 0.486 280 R N -0.167 120.310 120.500 -0.037 0.000 2.175 280 R HA 0.028 4.368 4.340 0.000 0.000 0.202 280 R C 1.111 177.388 176.300 -0.038 0.000 1.018 280 R CA 1.012 57.091 56.100 -0.036 0.000 1.029 280 R CB 0.366 30.650 30.300 -0.027 0.000 0.959 280 R HN 0.244 nan 8.270 nan 0.000 0.480 281 D N -0.280 120.099 120.400 -0.035 0.000 2.323 281 D HA -0.067 4.573 4.640 0.000 0.000 0.209 281 D C 0.767 177.042 176.300 -0.042 0.000 0.973 281 D CA 0.555 54.536 54.000 -0.031 0.000 0.874 281 D CB 0.314 41.100 40.800 -0.023 0.000 0.930 281 D HN 0.081 nan 8.370 nan 0.000 0.521 282 L N 0.923 122.112 121.223 -0.057 0.000 2.653 282 L HA 0.101 4.441 4.340 0.000 0.000 0.232 282 L C 1.356 178.149 176.870 -0.129 0.000 1.169 282 L CA 0.243 55.033 54.840 -0.084 0.000 0.951 282 L CB 0.160 42.168 42.059 -0.083 0.000 1.181 282 L HN -0.120 nan 8.230 nan 0.000 0.460 283 L N -0.162 121.000 121.223 -0.100 0.000 2.200 283 L HA 0.247 4.587 4.340 0.000 0.000 0.200 283 L C -0.732 176.074 176.870 -0.107 0.000 1.072 283 L CA 1.103 55.876 54.840 -0.111 0.000 0.787 283 L CB -1.006 41.008 42.059 -0.073 0.000 0.957 283 L HN 0.080 nan 8.230 nan 0.000 0.459 284 P HA -0.137 nan 4.420 nan 0.000 0.220 284 P C 1.543 178.817 177.300 -0.044 0.000 1.144 284 P CA 1.189 64.261 63.100 -0.046 0.000 0.800 284 P CB 0.129 31.815 31.700 -0.024 0.000 0.772 285 L N -0.876 120.301 121.223 -0.075 0.000 2.049 285 L HA -0.092 4.248 4.340 0.000 0.000 0.203 285 L C 2.403 179.166 176.870 -0.179 0.000 1.074 285 L CA 1.496 56.316 54.840 -0.034 0.000 0.749 285 L CB -1.750 40.306 42.059 -0.006 0.000 0.907 285 L HN -0.100 nan 8.230 nan 0.000 0.439 286 V N -3.606 115.946 119.914 -0.603 0.000 2.913 286 V HA -0.159 3.961 4.120 0.000 0.000 0.260 286 V C 1.920 177.894 176.094 -0.201 0.000 1.098 286 V CA 1.278 63.112 62.300 -0.777 0.000 1.121 286 V CB -0.718 30.682 31.823 -0.705 0.000 0.714 286 V HN 0.489 nan 8.190 nan 0.000 0.487 287 E N 1.561 121.687 120.200 -0.124 0.000 2.035 287 E HA 0.432 4.782 4.350 0.000 0.000 0.191 287 E C 1.188 177.778 176.600 -0.015 0.000 0.966 287 E CA 0.851 57.219 56.400 -0.053 0.000 0.823 287 E CB 0.075 29.743 29.700 -0.053 0.000 0.791 287 E HN 0.714 nan 8.360 nan 0.000 0.459 288 G N 0.841 109.637 108.800 -0.007 0.000 1.968 288 G HA2 0.172 4.132 3.960 0.000 0.000 0.183 288 G HA3 0.172 4.132 3.960 0.000 0.000 0.183 288 G C -0.978 173.921 174.900 -0.003 0.000 1.665 288 G CA -0.082 45.015 45.100 -0.005 0.000 1.015 288 G HN 0.163 nan 8.290 nan 0.000 0.624 289 S N -0.177 115.533 115.700 0.016 0.000 2.911 289 S HA 0.910 5.380 4.470 0.000 0.000 0.319 289 S C -0.353 174.262 174.600 0.025 0.000 1.154 289 S CA -0.018 58.191 58.200 0.016 0.000 0.857 289 S CB 1.805 65.015 63.200 0.016 0.000 1.279 289 S HN 0.862 nan 8.310 nan 0.000 0.593 290 T N 1.826 116.395 114.554 0.025 0.000 3.064 290 T HA 0.420 4.770 4.350 0.000 0.000 0.367 290 T C -0.875 173.843 174.700 0.031 0.000 1.202 290 T CA -0.322 61.796 62.100 0.030 0.000 1.133 290 T CB 0.673 69.557 68.868 0.028 0.000 1.074 290 T HN 0.413 nan 8.240 nan 0.000 0.519 291 V N 3.684 123.620 119.914 0.036 0.000 2.572 291 V HA 0.244 4.364 4.120 0.000 0.000 0.291 291 V C 0.921 177.036 176.094 0.035 0.000 1.039 291 V CA -0.483 61.838 62.300 0.035 0.000 1.055 291 V CB 0.878 32.725 31.823 0.040 0.000 0.969 291 V HN 0.959 nan 8.190 nan 0.000 0.482 292 S N 2.850 118.570 115.700 0.033 0.000 2.464 292 S HA 0.438 4.908 4.470 0.000 0.000 0.313 292 S C 0.150 174.776 174.600 0.044 0.000 1.078 292 S CA -0.512 57.710 58.200 0.037 0.000 1.096 292 S CB 0.488 63.706 63.200 0.030 0.000 1.032 292 S HN 0.931 nan 8.310 nan 0.000 0.498 293 T N -0.374 114.215 114.554 0.058 0.000 2.849 293 T HA 0.405 4.755 4.350 0.000 0.000 0.276 293 T C 0.886 175.654 174.700 0.113 0.000 0.971 293 T CA -1.011 61.138 62.100 0.082 0.000 0.949 293 T CB 0.609 69.525 68.868 0.080 0.000 1.093 293 T HN 0.644 nan 8.240 nan 0.000 0.545 294 K N -0.681 119.823 120.400 0.172 0.000 2.551 294 K HA 0.061 4.381 4.320 0.000 0.000 0.192 294 K C 0.392 177.034 176.600 0.069 0.000 1.027 294 K CA 0.597 56.957 56.287 0.122 0.000 1.059 294 K CB -0.318 32.241 32.500 0.098 0.000 0.831 294 K HN 0.624 nan 8.250 nan 0.000 0.508 295 H N -0.063 119.014 119.070 0.011 0.000 2.893 295 H HA 0.319 4.875 4.556 0.000 0.000 0.270 295 H C 0.518 175.854 175.328 0.013 0.000 1.095 295 H CA 0.326 56.381 56.048 0.012 0.000 1.186 295 H CB 1.584 31.354 29.762 0.012 0.000 1.562 295 H HN 0.472 nan 8.280 nan 0.000 0.536 296 G N 0.099 108.971 108.800 0.120 0.000 2.343 296 G HA2 -0.071 3.889 3.960 0.000 0.000 0.465 296 G HA3 -0.071 3.889 3.960 0.000 0.000 0.465 296 G C -1.078 173.861 174.900 0.065 0.000 1.282 296 G CA -1.009 44.135 45.100 0.074 0.000 0.996 296 G HN -0.025 nan 8.290 nan 0.000 0.521 297 M N 1.170 120.799 119.600 0.049 0.000 2.383 297 M HA 0.368 4.848 4.480 0.000 0.000 0.337 297 M C 0.522 176.849 176.300 0.045 0.000 1.422 297 M CA -0.453 54.873 55.300 0.043 0.000 1.333 297 M CB -0.089 32.533 32.600 0.036 0.000 1.488 297 M HN 0.745 nan 8.290 nan 0.000 0.454 298 V N 5.224 125.164 119.914 0.044 0.000 2.364 298 V HA 0.290 4.410 4.120 0.000 0.000 0.272 298 V C 0.335 176.455 176.094 0.042 0.000 1.036 298 V CA -0.556 61.769 62.300 0.042 0.000 0.880 298 V CB 0.991 32.832 31.823 0.031 0.000 0.991 298 V HN 0.848 nan 8.190 nan 0.000 0.460 299 K N 3.540 123.969 120.400 0.049 0.000 2.180 299 K HA 0.337 4.657 4.320 0.000 0.000 0.251 299 K C 1.011 177.637 176.600 0.044 0.000 1.014 299 K CA 0.513 56.827 56.287 0.045 0.000 0.913 299 K CB 1.203 33.736 32.500 0.054 0.000 1.008 299 K HN 0.901 nan 8.250 nan 0.000 0.490 300 T N -2.471 112.104 114.554 0.036 0.000 2.954 300 T HA 0.063 4.413 4.350 0.000 0.000 0.252 300 T C 0.837 175.556 174.700 0.031 0.000 0.983 300 T CA 0.093 62.230 62.100 0.062 0.000 0.941 300 T CB -0.072 68.881 68.868 0.142 0.000 1.141 300 T HN 0.579 nan 8.240 nan 0.000 0.500 301 D N 1.966 122.317 120.400 -0.082 0.000 2.286 301 D HA -0.205 4.435 4.640 0.000 0.000 0.195 301 D C 1.410 177.515 176.300 -0.324 0.000 1.012 301 D CA 1.659 55.507 54.000 -0.254 0.000 0.901 301 D CB -0.197 40.314 40.800 -0.481 0.000 0.903 301 D HN 0.597 nan 8.370 nan 0.000 0.451 302 H N -1.112 117.999 119.070 0.068 0.000 2.652 302 H HA 0.261 4.817 4.556 0.000 0.000 0.274 302 H C 0.626 175.962 175.328 0.014 0.000 1.021 302 H CA -0.255 55.823 56.048 0.049 0.000 1.187 302 H CB 0.346 30.132 29.762 0.040 0.000 1.505 302 H HN 0.183 nan 8.280 nan 0.000 0.530 303 I N 2.105 122.697 120.570 0.037 0.000 2.836 303 I HA -0.082 4.088 4.170 0.000 0.000 0.285 303 I C 0.520 176.516 176.117 -0.202 0.000 1.174 303 I CA 0.066 61.270 61.300 -0.160 0.000 1.405 303 I CB 1.117 38.866 38.000 -0.419 0.000 1.385 303 I HN 0.008 nan 8.210 nan 0.000 0.594 304 L N 6.714 127.799 121.223 -0.229 0.000 2.276 304 L HA 0.453 4.793 4.340 0.000 0.000 0.286 304 L C -1.130 175.650 176.870 -0.151 0.000 1.024 304 L CA -0.175 54.615 54.840 -0.082 0.000 0.826 304 L CB 0.442 42.507 42.059 0.010 0.000 1.211 304 L HN 0.371 nan 8.230 nan 0.000 0.422 305 F N 5.670 125.673 119.950 0.089 0.000 2.404 305 F HA 0.518 5.045 4.527 0.000 0.000 0.339 305 F C 0.492 176.365 175.800 0.122 0.000 1.105 305 F CA -0.522 57.535 58.000 0.096 0.000 1.087 305 F CB 1.405 40.438 39.000 0.055 0.000 1.143 305 F HN 0.256 nan 8.300 nan 0.000 0.491 306 I N 2.854 123.640 120.570 0.361 0.000 2.468 306 I HA 0.550 4.720 4.170 0.000 0.000 0.285 306 I C -0.713 175.542 176.117 0.229 0.000 1.039 306 I CA -0.737 60.766 61.300 0.339 0.000 1.074 306 I CB 1.661 39.943 38.000 0.469 0.000 1.228 306 I HN 0.678 nan 8.210 nan 0.000 0.436 307 A N 4.620 127.497 122.820 0.096 0.000 2.330 307 A HA 0.830 5.150 4.320 0.000 0.000 0.327 307 A C -0.126 177.429 177.584 -0.048 0.000 1.155 307 A CA -0.462 51.532 52.037 -0.072 0.000 0.803 307 A CB 1.369 20.364 19.000 -0.009 0.000 1.208 307 A HN 0.708 nan 8.150 nan 0.000 0.477 308 S N 1.091 116.682 115.700 -0.181 0.000 2.664 308 S HA 0.945 5.415 4.470 0.000 0.000 0.304 308 S C -0.072 174.585 174.600 0.095 0.000 1.099 308 S CA -0.122 58.076 58.200 -0.003 0.000 1.003 308 S CB 1.840 65.043 63.200 0.004 0.000 1.092 308 S HN 2.144 nan 8.310 nan 0.000 0.525 309 G N -0.800 108.132 108.800 0.219 0.000 2.616 309 G HA2 0.625 4.585 3.960 0.000 0.000 0.294 309 G HA3 0.625 4.585 3.960 0.000 0.000 0.294 309 G C 0.183 175.282 174.900 0.332 0.000 1.489 309 G CA -0.217 45.063 45.100 0.300 0.000 0.836 309 G HN 1.093 nan 8.290 nan 0.000 0.527 310 A N 0.648 123.563 122.820 0.158 0.000 1.898 310 A HA 0.465 4.785 4.320 0.000 0.000 0.214 310 A C 1.142 178.867 177.584 0.234 0.000 1.183 310 A CA 1.026 53.146 52.037 0.139 0.000 0.622 310 A CB -0.676 18.351 19.000 0.044 0.000 0.824 310 A HN 1.526 nan 8.150 nan 0.000 0.444 311 F N -0.341 119.613 119.950 0.006 0.000 2.866 311 F HA -0.298 4.229 4.527 0.000 0.000 0.254 311 F C 1.545 177.349 175.800 0.007 0.000 1.009 311 F CA 1.130 59.132 58.000 0.004 0.000 0.907 311 F CB -1.478 37.525 39.000 0.005 0.000 0.859 311 F HN 0.655 nan 8.300 nan 0.000 0.842 312 Q N -1.140 118.706 119.800 0.077 0.000 2.423 312 Q HA 0.113 4.453 4.340 0.000 0.000 0.231 312 Q C 1.798 177.817 176.000 0.031 0.000 0.894 312 Q CA 0.992 56.831 55.803 0.059 0.000 0.938 312 Q CB -0.105 28.654 28.738 0.036 0.000 1.079 312 Q HN 0.507 nan 8.270 nan 0.000 0.552 313 V N -1.227 118.683 119.914 -0.007 0.000 2.492 313 V HA 0.396 4.516 4.120 0.000 0.000 0.241 313 V C 1.277 177.365 176.094 -0.009 0.000 1.041 313 V CA 0.423 62.712 62.300 -0.018 0.000 1.057 313 V CB -0.427 31.368 31.823 -0.046 0.000 0.711 313 V HN 0.336 nan 8.190 nan 0.000 0.468 314 A N 0.698 123.496 122.820 -0.037 0.000 2.326 314 A HA 0.853 5.173 4.320 0.000 0.000 0.303 314 A C 0.124 177.809 177.584 0.169 0.000 1.164 314 A CA -0.882 51.158 52.037 0.005 0.000 0.929 314 A CB 0.884 19.824 19.000 -0.100 0.000 1.363 314 A HN 0.555 nan 8.150 nan 0.000 0.498 315 R N -1.082 119.564 120.500 0.244 0.000 2.837 315 R HA 0.396 4.736 4.340 0.000 0.000 0.271 315 R C -2.299 174.237 176.300 0.393 0.000 0.993 315 R CA -1.737 54.551 56.100 0.313 0.000 0.931 315 R CB 1.364 31.744 30.300 0.134 0.000 1.206 315 R HN 0.333 nan 8.270 nan 0.000 0.474 316 P HA -0.217 nan 4.420 nan 0.000 0.216 316 P C 0.869 178.220 177.300 0.085 0.000 1.150 316 P CA 1.530 64.611 63.100 -0.031 0.000 0.843 316 P CB 0.176 31.710 31.700 -0.276 0.000 0.787 317 S N -1.862 113.872 115.700 0.057 0.000 2.595 317 S HA -0.091 4.379 4.470 0.000 0.000 0.235 317 S C 1.111 175.747 174.600 0.059 0.000 0.974 317 S CA 0.863 59.089 58.200 0.043 0.000 0.942 317 S CB -0.938 62.277 63.200 0.025 0.000 0.766 317 S HN 0.088 nan 8.310 nan 0.000 0.536 318 D N 1.184 121.643 120.400 0.098 0.000 2.319 318 D HA 0.309 4.949 4.640 0.000 0.000 0.230 318 D C -0.064 176.273 176.300 0.062 0.000 1.094 318 D CA 0.123 54.166 54.000 0.072 0.000 0.856 318 D CB -0.001 40.841 40.800 0.071 0.000 0.915 318 D HN 0.440 nan 8.370 nan 0.000 0.517 319 L N 1.134 122.401 121.223 0.073 0.000 2.322 319 L HA 0.392 4.732 4.340 0.000 0.000 0.279 319 L C 0.713 177.597 176.870 0.023 0.000 1.036 319 L CA -1.255 53.616 54.840 0.052 0.000 0.807 319 L CB 1.730 43.834 42.059 0.076 0.000 1.226 319 L HN -0.026 nan 8.230 nan 0.000 0.433 320 I N -0.089 120.486 120.570 0.008 0.000 2.906 320 I HA -0.032 4.138 4.170 0.000 0.000 0.301 320 I C -1.722 174.393 176.117 -0.004 0.000 1.221 320 I CA -1.096 60.203 61.300 -0.002 0.000 1.435 320 I CB -0.078 37.915 38.000 -0.011 0.000 1.345 320 I HN 0.471 nan 8.210 nan 0.000 0.558 321 P HA -0.178 nan 4.420 nan 0.000 0.218 321 P C 0.435 177.729 177.300 -0.011 0.000 1.146 321 P CA 1.490 64.587 63.100 -0.005 0.000 0.813 321 P CB 0.026 31.724 31.700 -0.004 0.000 0.778 322 E N -0.918 119.273 120.200 -0.015 0.000 2.322 322 E HA 0.139 4.489 4.350 0.000 0.000 0.195 322 E C 0.946 177.528 176.600 -0.029 0.000 1.198 322 E CA 0.093 56.481 56.400 -0.020 0.000 1.132 322 E CB -0.519 29.169 29.700 -0.020 0.000 1.213 322 E HN 0.279 nan 8.360 nan 0.000 0.450 323 L N -1.450 119.756 121.223 -0.027 0.000 4.914 323 L HA 0.001 4.341 4.340 0.000 0.000 0.494 323 L C 1.110 177.964 176.870 -0.027 0.000 0.929 323 L CA 0.179 54.996 54.840 -0.038 0.000 1.912 323 L CB 0.326 42.356 42.059 -0.047 0.000 1.710 323 L HN -0.055 nan 8.230 nan 0.000 0.601 324 Q N -0.206 119.584 119.800 -0.016 0.000 2.302 324 Q HA 0.139 4.479 4.340 0.000 0.000 0.202 324 Q C 1.611 177.603 176.000 -0.014 0.000 0.936 324 Q CA 1.070 56.866 55.803 -0.013 0.000 0.886 324 Q CB 0.281 29.015 28.738 -0.008 0.000 0.986 324 Q HN 0.588 nan 8.270 nan 0.000 0.487 325 G N 0.067 108.859 108.800 -0.014 0.000 3.088 325 G HA2 -0.053 3.907 3.960 0.000 0.000 0.212 325 G HA3 -0.053 3.907 3.960 0.000 0.000 0.212 325 G C 0.894 175.788 174.900 -0.008 0.000 1.173 325 G CA -0.153 44.941 45.100 -0.010 0.000 0.779 325 G HN -0.004 nan 8.290 nan 0.000 0.540 326 R N 0.057 120.549 120.500 -0.014 0.000 2.652 326 R HA 0.390 4.730 4.340 0.000 0.000 0.372 326 R C -0.175 176.124 176.300 -0.002 0.000 1.104 326 R CA -0.159 55.932 56.100 -0.014 0.000 1.072 326 R CB 0.117 30.391 30.300 -0.043 0.000 1.367 326 R HN 0.289 nan 8.270 nan 0.000 0.577 327 L N 0.122 121.347 121.223 0.004 0.000 2.625 327 L HA 0.255 4.595 4.340 0.000 0.000 0.295 327 L C -1.953 174.922 176.870 0.008 0.000 1.368 327 L CA -0.931 53.918 54.840 0.014 0.000 0.685 327 L CB 2.075 44.135 42.059 0.001 0.000 1.012 327 L HN -0.173 nan 8.230 nan 0.000 0.523 328 P HA -0.118 nan 4.420 nan 0.000 0.216 328 P C 0.533 177.837 177.300 0.007 0.000 1.150 328 P CA 1.288 64.394 63.100 0.009 0.000 0.843 328 P CB 0.280 31.990 31.700 0.016 0.000 0.787 329 I N 0.701 121.282 120.570 0.018 0.000 2.379 329 I HA 0.088 4.258 4.170 0.000 0.000 0.290 329 I C 0.654 176.773 176.117 0.003 0.000 1.063 329 I CA -0.236 61.074 61.300 0.017 0.000 1.351 329 I CB 0.436 38.457 38.000 0.035 0.000 1.410 329 I HN -0.189 nan 8.210 nan 0.000 0.505 330 R N 6.222 126.716 120.500 -0.011 0.000 2.310 330 R HA 0.441 4.781 4.340 0.000 0.000 0.316 330 R C -1.016 175.272 176.300 -0.020 0.000 1.004 330 R CA -0.613 55.467 56.100 -0.034 0.000 0.900 330 R CB 1.828 32.095 30.300 -0.054 0.000 1.152 330 R HN 0.401 nan 8.270 nan 0.000 0.513 331 V N 2.350 122.258 119.914 -0.010 0.000 2.459 331 V HA 0.349 4.469 4.120 0.000 0.000 0.295 331 V C -0.485 175.612 176.094 0.004 0.000 1.029 331 V CA -0.663 61.640 62.300 0.006 0.000 0.874 331 V CB 1.954 33.793 31.823 0.027 0.000 0.985 331 V HN 0.718 nan 8.190 nan 0.000 0.438 332 E N 6.103 126.306 120.200 0.006 0.000 2.114 332 E HA 0.489 4.839 4.350 0.000 0.000 0.266 332 E C -0.977 175.640 176.600 0.029 0.000 0.896 332 E CA -0.595 55.812 56.400 0.011 0.000 0.750 332 E CB 1.171 30.872 29.700 0.002 0.000 1.121 332 E HN 0.747 nan 8.360 nan 0.000 0.413 333 L N 3.033 124.283 121.223 0.044 0.000 2.399 333 L HA 0.418 4.758 4.340 0.000 0.000 0.266 333 L C 0.906 177.808 176.870 0.053 0.000 1.114 333 L CA -0.797 54.074 54.840 0.052 0.000 0.804 333 L CB 0.916 43.015 42.059 0.067 0.000 1.146 333 L HN 0.562 nan 8.230 nan 0.000 0.451 334 T N -0.871 113.714 114.554 0.051 0.000 2.912 334 T HA 0.703 5.053 4.350 0.000 0.000 0.280 334 T C 0.109 174.850 174.700 0.068 0.000 0.989 334 T CA -0.607 61.525 62.100 0.053 0.000 0.995 334 T CB 1.782 70.675 68.868 0.041 0.000 1.077 334 T HN 0.722 nan 8.240 nan 0.000 0.531 335 A N 0.981 123.846 122.820 0.074 0.000 2.259 335 A HA 0.677 4.997 4.320 0.000 0.000 0.278 335 A C 0.096 177.743 177.584 0.104 0.000 1.107 335 A CA -0.984 51.112 52.037 0.099 0.000 0.828 335 A CB -0.089 18.972 19.000 0.101 0.000 1.111 335 A HN 0.879 nan 8.150 nan 0.000 0.498 336 L N 1.739 123.057 121.223 0.159 0.000 2.257 336 L HA 0.362 4.702 4.340 0.000 0.000 0.290 336 L C 0.924 177.798 176.870 0.006 0.000 1.044 336 L CA -0.460 54.493 54.840 0.189 0.000 0.810 336 L CB 1.009 43.355 42.059 0.478 0.000 1.193 336 L HN 0.891 nan 8.230 nan 0.000 0.425 337 S N 2.627 118.250 115.700 -0.128 0.000 2.546 337 S HA 0.439 4.909 4.470 0.000 0.000 0.265 337 S C 1.301 175.456 174.600 -0.742 0.000 1.190 337 S CA 0.027 57.930 58.200 -0.496 0.000 1.014 337 S CB 0.991 64.004 63.200 -0.312 0.000 1.087 337 S HN 0.617 nan 8.310 nan 0.000 0.525 338 A N 0.498 122.772 122.820 -0.909 0.000 1.872 338 A HA 0.287 4.607 4.320 0.000 0.000 0.214 338 A C 2.409 179.861 177.584 -0.220 0.000 1.187 338 A CA 1.619 53.279 52.037 -0.627 0.000 0.614 338 A CB -1.744 16.974 19.000 -0.471 0.000 0.826 338 A HN 1.243 nan 8.150 nan 0.000 0.442 339 A N 0.086 122.803 122.820 -0.171 0.000 1.930 339 A HA -0.128 4.192 4.320 0.000 0.000 0.217 339 A C 1.630 179.204 177.584 -0.017 0.000 1.175 339 A CA 1.793 53.788 52.037 -0.070 0.000 0.627 339 A CB -0.539 18.422 19.000 -0.066 0.000 0.815 339 A HN 0.433 nan 8.150 nan 0.000 0.443 340 D N -1.153 119.242 120.400 -0.007 0.000 2.264 340 D HA -0.069 4.571 4.640 0.000 0.000 0.208 340 D C 1.178 177.567 176.300 0.149 0.000 0.966 340 D CA 0.824 54.860 54.000 0.061 0.000 0.864 340 D CB -0.287 40.557 40.800 0.075 0.000 0.933 340 D HN 0.443 nan 8.370 nan 0.000 0.499 341 F N 0.826 120.721 119.950 -0.092 0.000 2.569 341 F HA 0.095 4.622 4.527 0.000 0.000 0.295 341 F C 2.238 178.010 175.800 -0.046 0.000 1.115 341 F CA 0.274 58.241 58.000 -0.054 0.000 1.450 341 F CB 0.109 39.081 39.000 -0.047 0.000 1.107 341 F HN -0.073 nan 8.300 nan 0.000 0.563 342 E N 0.100 120.361 120.200 0.101 0.000 2.072 342 E HA -0.155 4.195 4.350 0.000 0.000 0.190 342 E C 2.265 178.865 176.600 0.000 0.000 0.982 342 E CA 0.917 57.337 56.400 0.033 0.000 0.803 342 E CB 0.143 29.851 29.700 0.014 0.000 0.755 342 E HN 0.311 nan 8.360 nan 0.000 0.453 343 R N 0.186 120.683 120.500 -0.005 0.000 2.073 343 R HA 0.005 4.345 4.340 0.000 0.000 0.229 343 R C 2.446 178.722 176.300 -0.040 0.000 1.120 343 R CA 1.176 57.263 56.100 -0.022 0.000 0.967 343 R CB -0.265 30.022 30.300 -0.021 0.000 0.862 343 R HN 0.242 nan 8.270 nan 0.000 0.436 344 I N 0.985 121.519 120.570 -0.061 0.000 2.657 344 I HA -0.223 3.947 4.170 0.000 0.000 0.261 344 I C 1.757 177.825 176.117 -0.081 0.000 1.212 344 I CA 0.619 61.863 61.300 -0.094 0.000 1.453 344 I CB -0.062 37.826 38.000 -0.186 0.000 1.092 344 I HN 0.127 nan 8.210 nan 0.000 0.452 345 L N 0.024 121.208 121.223 -0.066 0.000 2.418 345 L HA -0.065 4.275 4.340 0.000 0.000 0.218 345 L C 2.111 178.979 176.870 -0.004 0.000 1.125 345 L CA 1.803 56.617 54.840 -0.042 0.000 0.835 345 L CB -0.391 41.635 42.059 -0.056 0.000 0.953 345 L HN 0.421 nan 8.230 nan 0.000 0.454 346 T N -6.580 107.970 114.554 -0.007 0.000 3.388 346 T HA 0.057 4.407 4.350 0.000 0.000 0.254 346 T C 1.494 176.180 174.700 -0.022 0.000 1.002 346 T CA 0.203 62.310 62.100 0.012 0.000 1.164 346 T CB -0.388 68.493 68.868 0.023 0.000 1.184 346 T HN 0.138 nan 8.240 nan 0.000 0.399 347 E N 2.362 122.533 120.200 -0.048 0.000 2.108 347 E HA -0.067 4.283 4.350 0.000 0.000 0.203 347 E C -1.516 174.985 176.600 -0.165 0.000 1.022 347 E CA 1.059 57.401 56.400 -0.097 0.000 0.823 347 E CB -1.636 28.011 29.700 -0.088 0.000 0.744 347 E HN 0.449 nan 8.360 nan 0.000 0.456 348 P HA -0.040 nan 4.420 nan 0.000 0.268 348 P C -0.448 176.771 177.300 -0.136 0.000 1.205 348 P CA 0.434 63.444 63.100 -0.149 0.000 0.771 348 P CB 0.366 32.038 31.700 -0.048 0.000 0.858 349 H N 2.406 121.390 119.070 -0.143 0.000 2.928 349 H HA 0.159 4.715 4.556 0.000 0.000 0.338 349 H C 1.156 176.471 175.328 -0.022 0.000 1.047 349 H CA 1.161 57.148 56.048 -0.102 0.000 1.435 349 H CB -0.020 29.642 29.762 -0.167 0.000 1.428 349 H HN 0.650 nan 8.280 nan 0.000 0.590 350 A N 2.846 125.745 122.820 0.132 0.000 2.930 350 A HA -0.214 4.106 4.320 0.000 0.000 0.273 350 A C 1.049 178.672 177.584 0.065 0.000 1.435 350 A CA 0.732 52.816 52.037 0.078 0.000 0.780 350 A CB -2.269 16.773 19.000 0.069 0.000 1.034 350 A HN 0.796 nan 8.150 nan 0.000 0.562 351 S N -1.133 114.606 115.700 0.065 0.000 2.589 351 S HA 0.559 5.029 4.470 0.000 0.000 0.265 351 S C 1.323 175.984 174.600 0.101 0.000 1.342 351 S CA -0.131 58.108 58.200 0.065 0.000 1.005 351 S CB 0.692 63.919 63.200 0.046 0.000 0.909 351 S HN 0.740 nan 8.310 nan 0.000 0.555 352 L N 0.991 122.286 121.223 0.119 0.000 2.127 352 L HA -0.131 4.209 4.340 0.000 0.000 0.211 352 L C 3.026 180.096 176.870 0.334 0.000 1.089 352 L CA 1.656 56.622 54.840 0.210 0.000 0.757 352 L CB -1.289 40.881 42.059 0.185 0.000 0.899 352 L HN 1.035 nan 8.230 nan 0.000 0.434 353 T N -3.437 111.277 114.554 0.267 0.000 2.821 353 T HA -0.177 4.173 4.350 0.000 0.000 0.267 353 T C 1.583 176.528 174.700 0.408 0.000 1.046 353 T CA 1.178 63.571 62.100 0.488 0.000 1.139 353 T CB -0.216 68.882 68.868 0.383 0.000 0.871 353 T HN 0.409 nan 8.240 nan 0.000 0.454 354 E N 1.178 121.511 120.200 0.223 0.000 2.051 354 E HA -0.068 4.282 4.350 0.000 0.000 0.189 354 E C 2.666 179.324 176.600 0.097 0.000 0.979 354 E CA 0.750 57.227 56.400 0.129 0.000 0.803 354 E CB -0.173 29.579 29.700 0.087 0.000 0.761 354 E HN 0.596 nan 8.360 nan 0.000 0.451 355 Q N -0.167 119.683 119.800 0.084 0.000 2.197 355 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 355 Q C 1.627 177.568 176.000 -0.099 0.000 0.984 355 Q CA 1.417 57.201 55.803 -0.032 0.000 0.869 355 Q CB -0.108 28.573 28.738 -0.095 0.000 0.906 355 Q HN 0.390 nan 8.270 nan 0.000 0.426 356 Y N 0.080 120.436 120.300 0.094 0.000 2.448 356 Y HA -0.006 4.544 4.550 0.000 0.000 0.289 356 Y C 2.210 178.116 175.900 0.010 0.000 1.114 356 Y CA 0.613 58.769 58.100 0.093 0.000 1.235 356 Y CB 0.275 38.867 38.460 0.219 0.000 1.045 356 Y HN -0.075 nan 8.280 nan 0.000 0.554 357 K N -0.127 120.333 120.400 0.099 0.000 2.097 357 K HA -0.122 4.198 4.320 0.000 0.000 0.205 357 K C 2.140 178.728 176.600 -0.020 0.000 1.050 357 K CA 1.051 57.313 56.287 -0.041 0.000 0.938 357 K CB -0.080 32.386 32.500 -0.057 0.000 0.718 357 K HN 0.274 nan 8.250 nan 0.000 0.442 358 A N 0.696 123.511 122.820 -0.007 0.000 1.878 358 A HA -0.004 4.316 4.320 0.000 0.000 0.213 358 A C 1.909 179.475 177.584 -0.030 0.000 1.192 358 A CA 0.644 52.668 52.037 -0.022 0.000 0.619 358 A CB -0.436 18.549 19.000 -0.024 0.000 0.837 358 A HN 0.215 nan 8.150 nan 0.000 0.446 359 L N -0.578 120.614 121.223 -0.053 0.000 2.450 359 L HA -0.085 4.255 4.340 0.000 0.000 0.224 359 L C 1.947 178.809 176.870 -0.013 0.000 1.149 359 L CA 0.595 55.397 54.840 -0.063 0.000 0.816 359 L CB -0.167 41.800 42.059 -0.155 0.000 0.932 359 L HN 0.371 nan 8.230 nan 0.000 0.449 360 M N -2.103 117.505 119.600 0.014 0.000 2.337 360 M HA 0.157 4.637 4.480 0.000 0.000 0.256 360 M C 2.046 178.347 176.300 0.002 0.000 1.075 360 M CA 0.402 55.721 55.300 0.031 0.000 1.024 360 M CB -0.115 32.525 32.600 0.067 0.000 1.429 360 M HN 0.144 nan 8.290 nan 0.000 0.497 361 A N -0.039 122.774 122.820 -0.012 0.000 2.021 361 A HA 0.002 4.322 4.320 0.000 0.000 0.216 361 A C 2.053 179.627 177.584 -0.017 0.000 1.163 361 A CA 1.345 53.371 52.037 -0.019 0.000 0.676 361 A CB -0.633 18.353 19.000 -0.024 0.000 0.818 361 A HN 0.376 nan 8.150 nan 0.000 0.453 362 T N 0.473 115.018 114.554 -0.015 0.000 2.962 362 T HA -0.066 4.284 4.350 0.000 0.000 0.270 362 T C 1.385 176.078 174.700 -0.013 0.000 1.088 362 T CA 1.250 63.340 62.100 -0.015 0.000 1.127 362 T CB -0.115 68.743 68.868 -0.017 0.000 0.883 362 T HN 0.476 nan 8.240 nan 0.000 0.493 363 E N 0.420 120.614 120.200 -0.009 0.000 2.435 363 E HA 0.143 4.493 4.350 0.000 0.000 0.195 363 E C 1.632 178.224 176.600 -0.014 0.000 1.029 363 E CA 0.450 56.845 56.400 -0.009 0.000 0.865 363 E CB 0.034 29.733 29.700 -0.001 0.000 0.833 363 E HN 0.582 nan 8.360 nan 0.000 0.510 364 G N 0.887 109.678 108.800 -0.015 0.000 2.131 364 G HA2 -0.235 3.725 3.960 0.000 0.000 0.223 364 G HA3 -0.235 3.725 3.960 0.000 0.000 0.223 364 G C 0.145 175.034 174.900 -0.019 0.000 0.990 364 G CA 0.262 45.352 45.100 -0.017 0.000 0.671 364 G HN 0.129 nan 8.290 nan 0.000 0.521 365 V N 0.428 120.332 119.914 -0.018 0.000 2.628 365 V HA 0.549 4.669 4.120 0.000 0.000 0.306 365 V C 0.339 176.414 176.094 -0.031 0.000 1.045 365 V CA -0.947 61.341 62.300 -0.021 0.000 0.905 365 V CB 1.920 33.736 31.823 -0.012 0.000 0.997 365 V HN 0.400 nan 8.190 nan 0.000 0.436 366 N N 3.212 121.887 118.700 -0.041 0.000 2.417 366 N HA 0.754 5.494 4.740 0.000 0.000 0.300 366 N C -1.216 174.244 175.510 -0.083 0.000 1.102 366 N CA -0.645 52.370 53.050 -0.060 0.000 0.886 366 N CB 1.618 40.074 38.487 -0.051 0.000 1.203 366 N HN 0.770 nan 8.380 nan 0.000 0.496 367 I N -0.382 120.104 120.570 -0.139 0.000 2.607 367 I HA 0.589 4.759 4.170 0.000 0.000 0.290 367 I C -0.998 174.944 176.117 -0.292 0.000 1.129 367 I CA -1.099 60.075 61.300 -0.209 0.000 1.042 367 I CB 1.945 39.775 38.000 -0.282 0.000 1.242 367 I HN 0.366 nan 8.210 nan 0.000 0.421 368 A N 6.115 128.829 122.820 -0.176 0.000 2.276 368 A HA 0.690 5.010 4.320 0.000 0.000 0.316 368 A C -0.996 176.618 177.584 0.051 0.000 1.229 368 A CA -0.362 51.622 52.037 -0.088 0.000 0.851 368 A CB 0.260 19.255 19.000 -0.009 0.000 1.165 368 A HN 0.760 nan 8.150 nan 0.000 0.513 369 F N 2.926 122.903 119.950 0.045 0.000 2.318 369 F HA 0.160 4.687 4.527 0.000 0.000 0.356 369 F C 1.430 177.251 175.800 0.036 0.000 1.109 369 F CA -0.558 57.470 58.000 0.046 0.000 1.234 369 F CB 1.120 40.145 39.000 0.043 0.000 1.545 369 F HN 0.693 nan 8.300 nan 0.000 0.534 370 T N 0.277 114.965 114.554 0.225 0.000 2.791 370 T HA -0.068 4.282 4.350 0.000 0.000 0.323 370 T C 1.671 176.430 174.700 0.097 0.000 1.082 370 T CA 0.414 62.590 62.100 0.128 0.000 1.084 370 T CB 1.073 70.000 68.868 0.098 0.000 0.992 370 T HN 0.708 nan 8.240 nan 0.000 0.547 371 T N 0.315 114.908 114.554 0.065 0.000 2.857 371 T HA -0.099 4.251 4.350 0.000 0.000 0.266 371 T C 1.437 176.153 174.700 0.028 0.000 1.048 371 T CA 1.272 63.397 62.100 0.041 0.000 1.139 371 T CB -0.433 68.454 68.868 0.032 0.000 0.874 371 T HN 0.817 nan 8.240 nan 0.000 0.455 372 D N 2.087 122.506 120.400 0.032 0.000 2.378 372 D HA 0.130 4.770 4.640 0.000 0.000 0.222 372 D C 1.678 177.991 176.300 0.022 0.000 0.980 372 D CA 0.794 54.809 54.000 0.024 0.000 0.907 372 D CB -0.404 40.413 40.800 0.027 0.000 0.899 372 D HN 0.614 nan 8.370 nan 0.000 0.527 373 A N -0.060 122.775 122.820 0.027 0.000 2.303 373 A HA 0.299 4.619 4.320 0.000 0.000 0.217 373 A C 2.018 179.579 177.584 -0.038 0.000 1.205 373 A CA -0.035 52.008 52.037 0.011 0.000 0.875 373 A CB 0.240 19.270 19.000 0.051 0.000 0.910 373 A HN 0.148 nan 8.150 nan 0.000 0.501 374 V N -0.075 119.820 119.914 -0.031 0.000 2.725 374 V HA -0.086 4.034 4.120 0.000 0.000 0.247 374 V C 2.240 178.317 176.094 -0.029 0.000 1.058 374 V CA 1.641 63.906 62.300 -0.059 0.000 1.080 374 V CB -0.347 31.455 31.823 -0.034 0.000 0.713 374 V HN 0.458 nan 8.190 nan 0.000 0.465 375 K N 0.493 120.887 120.400 -0.010 0.000 2.057 375 K HA -0.077 4.243 4.320 0.000 0.000 0.206 375 K C 1.701 178.302 176.600 0.002 0.000 1.050 375 K CA 1.022 57.308 56.287 -0.001 0.000 0.935 375 K CB -0.097 32.404 32.500 0.000 0.000 0.715 375 K HN 0.341 nan 8.250 nan 0.000 0.439 376 K N 0.515 120.912 120.400 -0.006 0.000 2.591 376 K HA 0.065 4.385 4.320 0.000 0.000 0.197 376 K C 1.110 177.700 176.600 -0.017 0.000 1.026 376 K CA 0.390 56.674 56.287 -0.006 0.000 1.127 376 K CB 0.250 32.745 32.500 -0.009 0.000 0.871 376 K HN 0.205 nan 8.250 nan 0.000 0.507 377 I N -1.372 119.189 120.570 -0.016 0.000 4.624 377 I HA 0.026 4.196 4.170 0.000 0.000 0.327 377 I C 1.719 177.871 176.117 0.059 0.000 1.295 377 I CA 0.189 61.477 61.300 -0.020 0.000 1.267 377 I CB 0.602 38.543 38.000 -0.098 0.000 1.249 377 I HN 0.003 nan 8.210 nan 0.000 0.440 378 A N 0.238 123.106 122.820 0.080 0.000 1.956 378 A HA 0.009 4.329 4.320 0.000 0.000 0.212 378 A C 1.734 179.395 177.584 0.129 0.000 1.188 378 A CA 0.694 52.842 52.037 0.186 0.000 0.675 378 A CB -0.115 18.971 19.000 0.144 0.000 0.845 378 A HN 0.298 nan 8.150 nan 0.000 0.455 379 E N -0.458 119.783 120.200 0.068 0.000 2.336 379 E HA 0.471 4.821 4.350 0.000 0.000 0.214 379 E C 0.428 177.075 176.600 0.080 0.000 1.144 379 E CA 0.269 56.714 56.400 0.076 0.000 1.294 379 E CB -0.045 29.677 29.700 0.037 0.000 1.263 379 E HN 0.481 nan 8.360 nan 0.000 0.439 380 A N -0.579 122.287 122.820 0.077 0.000 2.710 380 A HA 0.434 4.754 4.320 0.000 0.000 0.212 380 A C 1.323 178.936 177.584 0.048 0.000 1.358 380 A CA 0.440 52.502 52.037 0.041 0.000 1.048 380 A CB 0.537 19.546 19.000 0.015 0.000 1.345 380 A HN 0.250 nan 8.150 nan 0.000 0.583 381 A N -1.545 121.335 122.820 0.100 0.000 2.382 381 A HA 0.484 4.804 4.320 0.000 0.000 0.228 381 A C 1.307 178.921 177.584 0.051 0.000 1.217 381 A CA 0.622 52.739 52.037 0.132 0.000 0.923 381 A CB -0.323 18.853 19.000 0.294 0.000 0.979 381 A HN 0.588 nan 8.150 nan 0.000 0.515 382 F N 0.774 120.598 119.950 -0.211 0.000 2.317 382 F HA 0.179 4.706 4.527 0.000 0.000 0.290 382 F C 1.960 177.644 175.800 -0.193 0.000 1.075 382 F CA 1.054 58.836 58.000 -0.364 0.000 1.380 382 F CB -0.021 38.746 39.000 -0.389 0.000 1.093 382 F HN 0.181 nan 8.300 nan 0.000 0.524 383 R N 0.591 121.008 120.500 -0.139 0.000 2.159 383 R HA -0.095 4.245 4.340 0.000 0.000 0.237 383 R C 1.543 177.721 176.300 -0.203 0.000 1.131 383 R CA 1.976 57.959 56.100 -0.194 0.000 0.982 383 R CB -1.051 29.211 30.300 -0.063 0.000 0.868 383 R HN 0.280 nan 8.270 nan 0.000 0.453 384 V N 0.254 120.081 119.914 -0.144 0.000 3.235 384 V HA 0.019 4.139 4.120 0.000 0.000 0.259 384 V C 1.404 177.420 176.094 -0.131 0.000 1.133 384 V CA 1.494 63.731 62.300 -0.105 0.000 1.128 384 V CB -0.472 31.327 31.823 -0.041 0.000 0.757 384 V HN 0.426 nan 8.190 nan 0.000 0.469 385 N N -0.081 118.498 118.700 -0.201 0.000 2.422 385 N HA -0.032 4.708 4.740 0.000 0.000 0.181 385 N C 1.394 176.751 175.510 -0.254 0.000 1.080 385 N CA 0.187 53.127 53.050 -0.184 0.000 0.893 385 N CB 0.306 38.697 38.487 -0.160 0.000 0.973 385 N HN 0.467 nan 8.380 nan 0.000 0.456 386 E N 0.624 120.603 120.200 -0.368 0.000 2.496 386 E HA 0.106 4.456 4.350 0.000 0.000 0.202 386 E C -0.105 176.367 176.600 -0.214 0.000 1.021 386 E CA 0.084 56.281 56.400 -0.338 0.000 1.015 386 E CB 0.296 29.681 29.700 -0.526 0.000 1.102 386 E HN 0.112 nan 8.360 nan 0.000 0.452 387 K N -0.706 119.597 120.400 -0.161 0.000 2.603 387 K HA 0.163 4.483 4.320 0.000 0.000 0.202 387 K C -0.624 175.928 176.600 -0.079 0.000 1.279 387 K CA 0.075 56.295 56.287 -0.111 0.000 1.056 387 K CB 1.715 34.151 32.500 -0.107 0.000 1.062 387 K HN -0.057 nan 8.250 nan 0.000 0.606 388 T N -0.075 114.434 114.554 -0.076 0.000 2.649 388 T HA 0.159 4.509 4.350 0.000 0.000 0.305 388 T C -1.384 173.291 174.700 -0.042 0.000 1.409 388 T CA -0.994 61.078 62.100 -0.047 0.000 1.021 388 T CB 1.234 70.080 68.868 -0.037 0.000 1.726 388 T HN -0.154 nan 8.240 nan 0.000 0.475 389 E N 2.206 122.393 120.200 -0.022 0.000 2.413 389 E HA 0.115 4.465 4.350 0.000 0.000 0.263 389 E C 0.127 176.720 176.600 -0.012 0.000 1.015 389 E CA 0.121 56.514 56.400 -0.011 0.000 0.916 389 E CB 0.134 29.835 29.700 0.002 0.000 0.947 389 E HN 0.486 nan 8.360 nan 0.000 0.440 390 N N 3.705 122.402 118.700 -0.005 0.000 2.868 390 N HA 0.055 4.795 4.740 0.000 0.000 0.252 390 N C 0.569 176.105 175.510 0.043 0.000 1.130 390 N CA -0.181 52.873 53.050 0.008 0.000 1.026 390 N CB 0.065 38.555 38.487 0.006 0.000 1.335 390 N HN 0.528 nan 8.380 nan 0.000 0.516 391 I N -0.148 120.453 120.570 0.050 0.000 3.176 391 I HA 0.187 4.357 4.170 0.000 0.000 0.275 391 I C 1.158 177.328 176.117 0.088 0.000 1.298 391 I CA 0.135 61.470 61.300 0.058 0.000 1.445 391 I CB -0.736 37.291 38.000 0.044 0.000 1.075 391 I HN 0.493 nan 8.210 nan 0.000 0.482 392 G N 1.505 110.395 108.800 0.150 0.000 2.512 392 G HA2 -0.291 3.669 3.960 0.000 0.000 0.240 392 G HA3 -0.291 3.669 3.960 0.000 0.000 0.240 392 G C 0.740 175.834 174.900 0.325 0.000 1.246 392 G CA 0.464 45.706 45.100 0.236 0.000 0.919 392 G HN 0.531 nan 8.290 nan 0.000 0.577 393 A N -0.353 122.526 122.820 0.098 0.000 1.940 393 A HA -0.029 4.291 4.320 0.000 0.000 0.219 393 A C 2.291 179.709 177.584 -0.277 0.000 1.176 393 A CA 2.306 54.176 52.037 -0.279 0.000 0.631 393 A CB -0.461 18.354 19.000 -0.309 0.000 0.814 393 A HN 0.755 nan 8.150 nan 0.000 0.446 394 R N -1.125 119.241 120.500 -0.224 0.000 2.371 394 R HA -0.142 4.198 4.340 0.000 0.000 0.226 394 R C 2.075 178.273 176.300 -0.170 0.000 1.132 394 R CA 1.186 57.077 56.100 -0.349 0.000 1.027 394 R CB -0.223 29.977 30.300 -0.166 0.000 0.848 394 R HN 0.474 nan 8.270 nan 0.000 0.479 395 R N 0.964 121.459 120.500 -0.008 0.000 2.153 395 R HA -0.011 4.329 4.340 0.000 0.000 0.218 395 R C 1.688 178.049 176.300 0.103 0.000 1.072 395 R CA 1.086 57.247 56.100 0.101 0.000 0.990 395 R CB -0.319 30.121 30.300 0.232 0.000 0.889 395 R HN 0.185 nan 8.270 nan 0.000 0.452 396 L N -0.587 120.665 121.223 0.047 0.000 2.046 396 L HA -0.192 4.148 4.340 0.000 0.000 0.208 396 L C 2.215 179.180 176.870 0.157 0.000 1.077 396 L CA 1.837 56.716 54.840 0.065 0.000 0.747 396 L CB -0.583 41.446 42.059 -0.051 0.000 0.896 396 L HN 0.419 nan 8.230 nan 0.000 0.432 397 H N -0.903 118.187 119.070 0.033 0.000 2.319 397 H HA -0.160 4.396 4.556 0.000 0.000 0.299 397 H C 2.386 177.749 175.328 0.057 0.000 1.092 397 H CA 1.598 57.683 56.048 0.062 0.000 1.302 397 H CB -0.086 29.713 29.762 0.063 0.000 1.373 397 H HN 0.463 nan 8.280 nan 0.000 0.497 398 T N -1.166 113.493 114.554 0.174 0.000 2.995 398 T HA -0.045 4.305 4.350 0.000 0.000 0.269 398 T C 2.093 176.829 174.700 0.060 0.000 1.091 398 T CA 0.823 62.984 62.100 0.101 0.000 1.128 398 T CB -0.550 68.363 68.868 0.075 0.000 0.891 398 T HN 0.054 nan 8.240 nan 0.000 0.492 399 V N 1.174 121.122 119.914 0.056 0.000 2.379 399 V HA -0.014 4.106 4.120 0.000 0.000 0.243 399 V C 2.810 178.882 176.094 -0.037 0.000 1.035 399 V CA 1.144 63.451 62.300 0.012 0.000 1.035 399 V CB -0.537 31.302 31.823 0.026 0.000 0.673 399 V HN 0.335 nan 8.190 nan 0.000 0.457 400 M N 0.054 119.629 119.600 -0.042 0.000 2.080 400 M HA -0.180 4.300 4.480 0.000 0.000 0.260 400 M C 2.232 178.428 176.300 -0.173 0.000 1.068 400 M CA 1.772 56.975 55.300 -0.162 0.000 1.109 400 M CB -1.281 31.225 32.600 -0.157 0.000 1.342 400 M HN 0.393 nan 8.290 nan 0.000 0.405 401 E N 0.242 120.424 120.200 -0.029 0.000 2.267 401 E HA -0.221 4.129 4.350 0.000 0.000 0.197 401 E C 1.939 178.534 176.600 -0.008 0.000 0.998 401 E CA 1.263 57.680 56.400 0.028 0.000 0.830 401 E CB -0.078 29.676 29.700 0.090 0.000 0.751 401 E HN 0.215 nan 8.360 nan 0.000 0.491 402 R N -0.676 119.803 120.500 -0.035 0.000 2.223 402 R HA 0.118 4.458 4.340 0.000 0.000 0.198 402 R C 1.838 178.090 176.300 -0.080 0.000 0.984 402 R CA 0.545 56.620 56.100 -0.042 0.000 1.018 402 R CB -0.443 29.835 30.300 -0.036 0.000 0.945 402 R HN 0.320 nan 8.270 nan 0.000 0.479 403 L N -0.289 120.858 121.223 -0.128 0.000 2.084 403 L HA 0.185 4.525 4.340 0.000 0.000 0.202 403 L C 0.912 177.695 176.870 -0.145 0.000 1.074 403 L CA 1.537 56.263 54.840 -0.190 0.000 0.757 403 L CB -0.222 41.697 42.059 -0.234 0.000 0.918 403 L HN 0.095 nan 8.230 nan 0.000 0.444 404 M N 0.184 119.689 119.600 -0.158 0.000 2.888 404 M HA 0.073 4.553 4.480 0.000 0.000 0.216 404 M C 0.655 176.980 176.300 0.040 0.000 1.291 404 M CA 0.306 55.559 55.300 -0.078 0.000 1.105 404 M CB -1.127 31.269 32.600 -0.339 0.000 1.581 404 M HN 0.281 nan 8.290 nan 0.000 0.439 405 D N 0.791 121.210 120.400 0.033 0.000 2.338 405 D HA -0.032 4.608 4.640 0.000 0.000 0.224 405 D C 1.803 178.167 176.300 0.106 0.000 0.967 405 D CA 1.002 55.038 54.000 0.060 0.000 0.896 405 D CB 0.431 41.239 40.800 0.014 0.000 1.028 405 D HN 0.301 nan 8.370 nan 0.000 0.493 406 K N 0.231 120.700 120.400 0.115 0.000 2.097 406 K HA -0.034 4.286 4.320 0.000 0.000 0.205 406 K C 2.295 179.016 176.600 0.203 0.000 1.050 406 K CA 0.809 57.196 56.287 0.167 0.000 0.938 406 K CB -0.071 32.546 32.500 0.195 0.000 0.718 406 K HN 0.216 nan 8.250 nan 0.000 0.442 407 I N -0.291 120.398 120.570 0.199 0.000 2.277 407 I HA -0.212 3.958 4.170 0.000 0.000 0.243 407 I C 2.175 178.396 176.117 0.172 0.000 1.094 407 I CA 1.089 62.496 61.300 0.177 0.000 1.393 407 I CB -0.233 37.877 38.000 0.184 0.000 1.078 407 I HN 0.152 nan 8.210 nan 0.000 0.417 408 S N 0.408 116.226 115.700 0.196 0.000 2.402 408 S HA -0.270 4.200 4.470 0.000 0.000 0.233 408 S C 1.910 176.645 174.600 0.225 0.000 1.030 408 S CA 1.844 60.166 58.200 0.204 0.000 1.003 408 S CB -0.624 62.710 63.200 0.224 0.000 0.813 408 S HN 0.590 nan 8.310 nan 0.000 0.477 409 F N 2.567 122.557 119.950 0.067 0.000 2.094 409 F HA 0.174 4.701 4.527 0.000 0.000 0.291 409 F C 1.862 177.687 175.800 0.041 0.000 1.109 409 F CA 1.484 59.514 58.000 0.050 0.000 1.221 409 F CB -0.585 38.443 39.000 0.046 0.000 1.014 409 F HN 0.242 nan 8.300 nan 0.000 0.473 410 S N 0.147 115.836 115.700 -0.019 0.000 2.738 410 S HA 0.605 5.075 4.470 0.000 0.000 0.227 410 S C 0.843 175.416 174.600 -0.045 0.000 1.311 410 S CA -0.082 58.032 58.200 -0.143 0.000 1.249 410 S CB 0.075 63.237 63.200 -0.064 0.000 1.030 410 S HN 0.379 nan 8.310 nan 0.000 0.512 411 A N 1.663 124.467 122.820 -0.027 0.000 1.956 411 A HA 0.196 4.516 4.320 0.000 0.000 0.212 411 A C 2.210 179.778 177.584 -0.027 0.000 1.188 411 A CA 0.783 52.820 52.037 -0.001 0.000 0.675 411 A CB -0.733 18.287 19.000 0.033 0.000 0.845 411 A HN 0.584 nan 8.150 nan 0.000 0.455 412 S N 0.942 116.612 115.700 -0.050 0.000 2.368 412 S HA -0.112 4.358 4.470 0.000 0.000 0.224 412 S C 0.896 175.462 174.600 -0.057 0.000 1.029 412 S CA 1.376 59.545 58.200 -0.052 0.000 0.988 412 S CB -0.370 62.791 63.200 -0.064 0.000 0.838 412 S HN 0.572 nan 8.310 nan 0.000 0.462 413 D N 0.733 121.086 120.400 -0.079 0.000 2.332 413 D HA 0.136 4.776 4.640 0.000 0.000 0.244 413 D C 0.163 176.434 176.300 -0.048 0.000 1.136 413 D CA 0.482 54.440 54.000 -0.070 0.000 0.884 413 D CB -0.128 40.614 40.800 -0.097 0.000 0.906 413 D HN 0.365 nan 8.370 nan 0.000 0.520 414 M N 0.296 119.872 119.600 -0.038 0.000 3.731 414 M HA 0.103 4.583 4.480 0.000 0.000 0.442 414 M C -0.277 176.008 176.300 -0.024 0.000 1.776 414 M CA -0.683 54.601 55.300 -0.028 0.000 0.646 414 M CB 0.592 33.179 32.600 -0.022 0.000 1.439 414 M HN -0.243 nan 8.290 nan 0.000 0.523 415 N N 1.007 119.692 118.700 -0.025 0.000 2.454 415 N HA 0.271 5.011 4.740 0.000 0.000 0.254 415 N C 0.896 176.393 175.510 -0.021 0.000 1.228 415 N CA 2.006 55.043 53.050 -0.022 0.000 0.900 415 N CB 0.670 39.143 38.487 -0.022 0.000 1.089 415 N HN 0.599 nan 8.380 nan 0.000 0.449 416 G N 1.718 110.505 108.800 -0.021 0.000 2.353 416 G HA2 -0.221 3.739 3.960 0.000 0.000 0.294 416 G HA3 -0.221 3.739 3.960 0.000 0.000 0.294 416 G C -0.787 174.099 174.900 -0.023 0.000 1.077 416 G CA 0.045 45.133 45.100 -0.021 0.000 1.098 416 G HN 0.700 nan 8.290 nan 0.000 0.511 417 Q N -0.581 119.203 119.800 -0.026 0.000 2.315 417 Q HA 0.516 4.856 4.340 0.000 0.000 0.273 417 Q C -0.756 175.223 176.000 -0.035 0.000 1.053 417 Q CA -0.717 55.068 55.803 -0.030 0.000 0.817 417 Q CB 2.146 30.866 28.738 -0.030 0.000 1.326 417 Q HN 0.204 nan 8.270 nan 0.000 0.423 418 T N 1.915 116.446 114.554 -0.038 0.000 2.832 418 T HA 0.313 4.663 4.350 0.000 0.000 0.313 418 T C -0.171 174.499 174.700 -0.051 0.000 1.035 418 T CA -0.333 61.740 62.100 -0.044 0.000 0.950 418 T CB 0.307 69.153 68.868 -0.037 0.000 0.984 418 T HN 0.224 nan 8.240 nan 0.000 0.486 419 V N 4.740 124.618 119.914 -0.060 0.000 2.432 419 V HA 0.286 4.406 4.120 0.000 0.000 0.275 419 V C 0.466 176.525 176.094 -0.059 0.000 1.043 419 V CA -1.032 61.222 62.300 -0.078 0.000 0.925 419 V CB 0.796 32.566 31.823 -0.087 0.000 0.985 419 V HN 0.726 nan 8.190 nan 0.000 0.466 420 N N 5.042 123.707 118.700 -0.059 0.000 2.437 420 N HA 0.386 5.126 4.740 0.000 0.000 0.243 420 N C -0.483 175.060 175.510 0.056 0.000 1.041 420 N CA -0.135 52.915 53.050 0.000 0.000 0.940 420 N CB 1.473 39.959 38.487 -0.001 0.000 1.133 420 N HN 0.587 nan 8.380 nan 0.000 0.506 421 I N 3.231 123.920 120.570 0.197 0.000 2.269 421 I HA 0.040 4.210 4.170 0.000 0.000 0.293 421 I C 0.284 176.583 176.117 0.304 0.000 1.106 421 I CA -0.439 61.112 61.300 0.417 0.000 1.248 421 I CB 0.067 38.438 38.000 0.620 0.000 1.444 421 I HN 0.430 nan 8.210 nan 0.000 0.497 422 D N 5.005 125.551 120.400 0.243 0.000 2.650 422 D HA 0.395 5.035 4.640 0.000 0.000 0.255 422 D C 1.024 177.402 176.300 0.129 0.000 1.135 422 D CA -0.687 53.405 54.000 0.153 0.000 1.099 422 D CB 0.859 41.723 40.800 0.107 0.000 1.273 422 D HN 0.261 nan 8.370 nan 0.000 0.628 423 A N -0.040 122.829 122.820 0.081 0.000 1.917 423 A HA -0.054 4.266 4.320 0.000 0.000 0.219 423 A C 2.140 179.764 177.584 0.068 0.000 1.182 423 A CA 3.108 55.179 52.037 0.056 0.000 0.633 423 A CB -1.404 17.620 19.000 0.040 0.000 0.819 423 A HN 0.710 nan 8.150 nan 0.000 0.448 424 A N -2.069 120.805 122.820 0.089 0.000 1.969 424 A HA -0.085 4.235 4.320 0.000 0.000 0.218 424 A C 2.141 179.822 177.584 0.162 0.000 1.169 424 A CA 1.483 53.579 52.037 0.098 0.000 0.635 424 A CB -0.642 18.408 19.000 0.083 0.000 0.810 424 A HN 0.753 nan 8.150 nan 0.000 0.445 425 Y N 0.004 120.319 120.300 0.024 0.000 2.176 425 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 425 Y C 2.363 178.274 175.900 0.020 0.000 1.122 425 Y CA 1.266 59.382 58.100 0.028 0.000 1.128 425 Y CB 0.082 38.568 38.460 0.043 0.000 1.005 425 Y HN 0.100 nan 8.280 nan 0.000 0.509 426 V N 0.921 120.806 119.914 -0.048 0.000 2.287 426 V HA -0.383 3.737 4.120 0.000 0.000 0.248 426 V C 2.667 178.695 176.094 -0.110 0.000 1.053 426 V CA 1.760 63.960 62.300 -0.167 0.000 1.027 426 V CB -1.627 30.141 31.823 -0.091 0.000 0.646 426 V HN 0.586 nan 8.190 nan 0.000 0.447 427 A N -0.343 122.457 122.820 -0.034 0.000 1.859 427 A HA -0.291 4.029 4.320 0.000 0.000 0.217 427 A C 1.858 179.429 177.584 -0.022 0.000 1.198 427 A CA 2.127 54.153 52.037 -0.017 0.000 0.629 427 A CB -0.575 18.431 19.000 0.011 0.000 0.830 427 A HN 0.527 nan 8.150 nan 0.000 0.446 428 D N -0.807 119.593 120.400 0.001 0.000 3.134 428 D HA 0.521 5.161 4.640 0.000 0.000 0.248 428 D C 0.712 177.000 176.300 -0.020 0.000 1.273 428 D CA 0.634 54.640 54.000 0.011 0.000 0.904 428 D CB 0.251 41.083 40.800 0.054 0.000 1.089 428 D HN 0.315 nan 8.370 nan 0.000 0.478 429 A N 0.095 122.853 122.820 -0.103 0.000 2.009 429 A HA 0.130 4.450 4.320 0.000 0.000 0.197 429 A C 1.741 179.253 177.584 -0.120 0.000 1.471 429 A CA 0.026 51.949 52.037 -0.190 0.000 0.973 429 A CB 0.098 18.846 19.000 -0.421 0.000 1.020 429 A HN 0.342 nan 8.150 nan 0.000 0.476 430 L N -4.266 116.901 121.223 -0.093 0.000 2.519 430 L HA 0.732 5.072 4.340 0.000 0.000 0.194 430 L C 1.451 178.298 176.870 -0.039 0.000 1.072 430 L CA 0.479 55.281 54.840 -0.063 0.000 0.845 430 L CB -0.444 41.577 42.059 -0.063 0.000 1.138 430 L HN 0.569 nan 8.230 nan 0.000 0.487 431 G N 0.960 109.739 108.800 -0.035 0.000 2.145 431 G HA2 -0.036 3.924 3.960 0.000 0.000 0.203 431 G HA3 -0.036 3.924 3.960 0.000 0.000 0.203 431 G C -1.024 173.864 174.900 -0.021 0.000 1.096 431 G CA 0.021 45.108 45.100 -0.022 0.000 1.282 431 G HN 0.730 nan 8.290 nan 0.000 0.474 432 E N -1.653 118.535 120.200 -0.020 0.000 2.407 432 E HA 0.603 4.953 4.350 0.000 0.000 0.279 432 E C -1.619 174.968 176.600 -0.022 0.000 1.012 432 E CA -1.009 55.379 56.400 -0.020 0.000 0.800 432 E CB 2.281 31.971 29.700 -0.018 0.000 1.276 432 E HN 0.946 nan 8.360 nan 0.000 0.452 433 V N 1.756 121.655 119.914 -0.025 0.000 2.558 433 V HA 0.216 4.336 4.120 0.000 0.000 0.261 433 V C -0.350 175.724 176.094 -0.034 0.000 0.958 433 V CA -0.687 61.596 62.300 -0.028 0.000 0.852 433 V CB 0.952 32.758 31.823 -0.028 0.000 1.067 433 V HN 0.602 nan 8.190 nan 0.000 0.468 434 V N 1.998 121.893 119.914 -0.032 0.000 3.036 434 V HA 0.310 4.430 4.120 0.000 0.000 0.308 434 V C 0.931 177.001 176.094 -0.039 0.000 1.070 434 V CA -0.639 61.639 62.300 -0.037 0.000 1.056 434 V CB 1.368 33.171 31.823 -0.033 0.000 1.084 434 V HN 0.815 nan 8.190 nan 0.000 0.471 435 E N 1.392 121.564 120.200 -0.046 0.000 2.485 435 E HA -0.083 4.267 4.350 0.000 0.000 0.266 435 E C 0.730 177.304 176.600 -0.044 0.000 1.137 435 E CA 0.363 56.734 56.400 -0.048 0.000 1.010 435 E CB 0.375 30.043 29.700 -0.055 0.000 0.986 435 E HN 0.683 nan 8.360 nan 0.000 0.460 436 N N 0.521 119.195 118.700 -0.044 0.000 2.027 436 N HA -0.225 4.515 4.740 0.000 0.000 0.185 436 N C 1.154 176.633 175.510 -0.052 0.000 1.101 436 N CA 1.424 54.450 53.050 -0.039 0.000 0.903 436 N CB 0.151 38.618 38.487 -0.033 0.000 1.041 436 N HN 0.477 nan 8.380 nan 0.000 0.430 437 E N -0.974 119.179 120.200 -0.079 0.000 2.581 437 E HA 0.029 4.379 4.350 0.000 0.000 0.195 437 E C 0.279 176.773 176.600 -0.177 0.000 0.936 437 E CA 0.262 56.602 56.400 -0.099 0.000 1.387 437 E CB -0.698 28.958 29.700 -0.072 0.000 1.424 437 E HN 0.446 nan 8.360 nan 0.000 0.742 438 D N 0.965 121.232 120.400 -0.223 0.000 4.769 438 D HA -0.337 4.303 4.640 0.000 0.000 0.434 438 D C 1.595 177.607 176.300 -0.480 0.000 1.471 438 D CA 3.572 57.344 54.000 -0.379 0.000 1.222 438 D CB -0.702 39.962 40.800 -0.227 0.000 0.703 438 D HN 0.379 nan 8.370 nan 0.000 0.751 439 L N -1.695 119.363 121.223 -0.275 0.000 1.924 439 L HA -0.186 4.154 4.340 0.000 0.000 0.237 439 L C 2.286 179.030 176.870 -0.210 0.000 1.090 439 L CA 1.923 56.635 54.840 -0.213 0.000 0.829 439 L CB -1.522 40.462 42.059 -0.125 0.000 0.903 439 L HN -0.009 nan 8.230 nan 0.000 0.430 440 S N -0.581 115.039 115.700 -0.134 0.000 2.476 440 S HA -0.220 4.250 4.470 0.000 0.000 0.260 440 S C 1.917 176.469 174.600 -0.079 0.000 1.009 440 S CA 1.482 59.630 58.200 -0.087 0.000 0.980 440 S CB -0.531 62.632 63.200 -0.062 0.000 0.751 440 S HN 0.350 nan 8.310 nan 0.000 0.511 441 R N 0.564 120.964 120.500 -0.167 0.000 2.041 441 R HA 0.153 4.493 4.340 0.000 0.000 0.221 441 R C 0.172 176.538 176.300 0.111 0.000 1.196 441 R CA 0.933 56.994 56.100 -0.064 0.000 0.969 441 R CB -0.405 29.784 30.300 -0.184 0.000 0.858 441 R HN 0.512 nan 8.270 nan 0.000 0.444 442 F N 0.669 120.614 119.950 -0.008 0.000 2.550 442 F HA 0.574 5.101 4.527 0.000 0.000 0.348 442 F C -0.602 175.193 175.800 -0.007 0.000 1.219 442 F CA -1.440 56.556 58.000 -0.007 0.000 1.203 442 F CB 0.730 39.726 39.000 -0.007 0.000 1.436 442 F HN -0.266 nan 8.300 nan 0.000 0.541 443 I N 4.507 125.114 120.570 0.061 0.000 2.753 443 I HA 0.307 4.477 4.170 0.000 0.000 0.291 443 I C -1.003 175.125 176.117 0.018 0.000 1.425 443 I CA -0.800 60.512 61.300 0.021 0.000 1.039 443 I CB 2.326 40.303 38.000 -0.038 0.000 1.349 443 I HN 0.295 nan 8.210 nan 0.000 0.430 444 L N 0.000 121.235 121.223 0.019 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.848 54.840 0.013 0.000 0.813 444 L CB 0.000 42.070 42.059 0.018 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502