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 3be5_1_C DATA FIRST_RESID 19 DATA SEQUENCE EPVQVFTDDL GRKVTVPAHP KRIVSLHDLD ITIPLIELGV PPVASHGRTR DATA SEQUENCE PDGSHFIRSG ALLTGVDFDN SSIAFIGTAD IDIEAIVAAK PDLIITEPTR DATA SEQUENCE NTPIERLEKI APTVSIDHLK GGAPEIYRKL AELTGTQSQL AILERRYQAQ DATA SEQUENCE INALKATLDS QKITVSVIQA NQGKINVXHS YHSLGRVLRD AGFRFPPLIE DATA SEQUENCE SIPEGGRXDV SAERLPELDA DFVFATWRGD TGGKPQDELA TXEKVXPGWc DATA SEQUENCE QFLTAcRSGR YVLISREEAI SNSFASLGLX AAQIQSQIAG RPLP 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.614 176.600 0.023 0.000 1.382 19 E CA 0.000 56.413 56.400 0.021 0.000 0.976 19 E CB 0.000 29.708 29.700 0.013 0.000 0.812 20 P HA 0.180 nan 4.420 nan 0.000 0.268 20 P C -0.020 177.284 177.300 0.008 0.000 1.205 20 P CA -0.202 62.915 63.100 0.029 0.000 0.771 20 P CB 1.121 32.853 31.700 0.055 0.000 0.858 21 V N -0.061 119.852 119.914 -0.000 0.000 3.113 21 V HA 0.814 4.934 4.120 0.000 0.000 0.316 21 V C -0.773 175.314 176.094 -0.011 0.000 1.125 21 V CA -0.937 61.357 62.300 -0.009 0.000 1.026 21 V CB 1.793 33.615 31.823 -0.000 0.000 1.080 21 V HN 0.718 nan 8.190 nan 0.000 0.444 22 Q N 0.099 119.896 119.800 -0.004 0.000 2.418 22 Q HA 0.775 5.115 4.340 0.000 0.000 0.282 22 Q C -1.857 174.172 176.000 0.048 0.000 1.044 22 Q CA -1.013 54.800 55.803 0.016 0.000 0.813 22 Q CB 2.384 31.129 28.738 0.011 0.000 1.428 22 Q HN 0.576 nan 8.270 nan 0.000 0.402 23 V N 2.449 122.397 119.914 0.056 0.000 2.368 23 V HA 0.380 4.500 4.120 0.000 0.000 0.266 23 V C -0.908 175.255 176.094 0.116 0.000 1.045 23 V CA -0.316 62.024 62.300 0.068 0.000 0.899 23 V CB 0.073 31.912 31.823 0.027 0.000 1.006 23 V HN 0.688 nan 8.190 nan 0.000 0.470 24 F N 3.715 123.652 119.950 -0.021 0.000 2.450 24 F HA 0.580 5.107 4.527 0.000 0.000 0.332 24 F C 0.568 176.358 175.800 -0.017 0.000 1.093 24 F CA -0.182 57.806 58.000 -0.020 0.000 1.003 24 F CB 1.823 40.808 39.000 -0.024 0.000 1.151 24 F HN 0.417 nan 8.300 nan 0.000 0.474 25 T N 5.749 119.899 114.554 -0.674 0.000 2.801 25 T HA 0.213 4.563 4.350 0.000 0.000 0.306 25 T C -0.366 173.940 174.700 -0.658 0.000 1.020 25 T CA -0.745 61.073 62.100 -0.470 0.000 0.948 25 T CB 0.249 68.929 68.868 -0.313 0.000 0.962 25 T HN 0.618 nan 8.240 nan 0.000 0.465 26 D N 1.810 122.088 120.400 -0.203 0.000 2.376 26 D HA 0.060 4.701 4.640 0.000 0.000 0.268 26 D C 0.428 176.708 176.300 -0.032 0.000 1.252 26 D CA -0.535 53.485 54.000 0.033 0.000 1.041 26 D CB 0.559 41.508 40.800 0.247 0.000 1.109 26 D HN 0.152 nan 8.370 nan 0.000 0.552 27 D N -1.205 119.216 120.400 0.034 0.000 2.340 27 D HA 0.079 4.720 4.640 0.000 0.000 0.220 27 D C 1.309 177.604 176.300 -0.009 0.000 1.039 27 D CA 0.204 54.206 54.000 0.003 0.000 0.866 27 D CB 0.085 40.900 40.800 0.024 0.000 0.913 27 D HN 0.305 nan 8.370 nan 0.000 0.523 28 L N -0.867 120.353 121.223 -0.004 0.000 2.585 28 L HA 0.220 4.560 4.340 0.000 0.000 0.226 28 L C 1.473 178.329 176.870 -0.022 0.000 1.113 28 L CA 0.274 55.107 54.840 -0.011 0.000 0.876 28 L CB 0.284 42.341 42.059 -0.003 0.000 1.072 28 L HN 0.090 nan 8.230 nan 0.000 0.468 29 G N 0.657 109.436 108.800 -0.036 0.000 2.157 29 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 29 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 29 G C 0.309 175.186 174.900 -0.040 0.000 0.979 29 G CA -0.350 44.722 45.100 -0.047 0.000 0.650 29 G HN 0.296 nan 8.290 nan 0.000 0.529 30 R N 0.429 120.916 120.500 -0.023 0.000 2.390 30 R HA 0.381 4.721 4.340 0.000 0.000 0.291 30 R C -0.032 176.265 176.300 -0.005 0.000 1.070 30 R CA -0.320 55.777 56.100 -0.005 0.000 1.014 30 R CB 0.593 30.902 30.300 0.015 0.000 1.007 30 R HN -0.030 nan 8.270 nan 0.000 0.466 31 K N 2.719 123.118 120.400 -0.002 0.000 2.227 31 K HA 0.308 4.628 4.320 0.000 0.000 0.280 31 K C -0.645 175.977 176.600 0.036 0.000 1.041 31 K CA -0.448 55.842 56.287 0.005 0.000 0.905 31 K CB 1.633 34.130 32.500 -0.005 0.000 1.068 31 K HN 0.266 nan 8.250 nan 0.000 0.470 32 V N 2.325 122.283 119.914 0.074 0.000 2.569 32 V HA 0.194 4.314 4.120 0.000 0.000 0.301 32 V C -0.208 175.936 176.094 0.082 0.000 1.044 32 V CA -0.975 61.374 62.300 0.082 0.000 0.874 32 V CB 2.034 33.926 31.823 0.115 0.000 1.002 32 V HN 0.671 nan 8.190 nan 0.000 0.424 33 T N 5.144 119.725 114.554 0.044 0.000 2.737 33 T HA 0.497 4.847 4.350 0.000 0.000 0.296 33 T C -0.018 174.693 174.700 0.017 0.000 0.922 33 T CA -0.131 61.988 62.100 0.031 0.000 1.079 33 T CB 0.744 69.622 68.868 0.017 0.000 0.892 33 T HN 0.788 nan 8.240 nan 0.000 0.514 34 V N 2.101 122.021 119.914 0.010 0.000 3.040 34 V HA 0.759 4.879 4.120 0.000 0.000 0.312 34 V C -3.001 173.070 176.094 -0.039 0.000 1.115 34 V CA -3.459 58.824 62.300 -0.028 0.000 0.998 34 V CB 1.705 33.485 31.823 -0.072 0.000 1.042 34 V HN 0.403 nan 8.190 nan 0.000 0.433 35 P HA 0.249 nan 4.420 nan 0.000 0.268 35 P C 0.636 177.876 177.300 -0.099 0.000 1.208 35 P CA 0.582 63.653 63.100 -0.048 0.000 0.777 35 P CB 0.862 32.543 31.700 -0.032 0.000 0.875 36 A N 2.662 125.410 122.820 -0.120 0.000 1.969 36 A HA -0.106 4.214 4.320 0.000 0.000 0.218 36 A C 0.527 177.732 177.584 -0.631 0.000 1.169 36 A CA 1.407 53.259 52.037 -0.309 0.000 0.635 36 A CB -0.640 18.213 19.000 -0.244 0.000 0.810 36 A HN 0.608 nan 8.150 nan 0.000 0.445 37 H N -0.470 118.588 119.070 -0.019 0.000 2.917 37 H HA 0.259 4.815 4.556 0.000 0.000 0.279 37 H C -2.973 172.338 175.328 -0.028 0.000 1.211 37 H CA -1.907 54.127 56.048 -0.023 0.000 1.534 37 H CB 0.570 30.323 29.762 -0.015 0.000 1.581 37 H HN 0.270 nan 8.280 nan 0.000 0.510 38 P HA 0.070 nan 4.420 nan 0.000 0.271 38 P C 0.606 177.915 177.300 0.016 0.000 1.216 38 P CA -0.452 62.648 63.100 -0.000 0.000 0.771 38 P CB 1.802 33.476 31.700 -0.043 0.000 0.864 39 K N 2.116 122.522 120.400 0.010 0.000 2.367 39 K HA 0.145 4.465 4.320 0.000 0.000 0.195 39 K C 0.645 177.244 176.600 -0.002 0.000 1.060 39 K CA 0.387 56.679 56.287 0.008 0.000 1.022 39 K CB 0.825 33.331 32.500 0.010 0.000 0.894 39 K HN 0.479 nan 8.250 nan 0.000 0.540 40 R N 1.102 121.597 120.500 -0.009 0.000 2.585 40 R HA 0.410 4.750 4.340 0.000 0.000 0.278 40 R C -0.644 175.644 176.300 -0.021 0.000 1.663 40 R CA -0.214 55.879 56.100 -0.012 0.000 1.592 40 R CB 0.669 30.963 30.300 -0.010 0.000 1.200 40 R HN -0.050 nan 8.270 nan 0.000 0.611 41 I N 1.743 122.298 120.570 -0.025 0.000 2.395 41 I HA 0.214 4.384 4.170 0.000 0.000 0.289 41 I C 0.228 176.327 176.117 -0.030 0.000 1.023 41 I CA -0.816 60.462 61.300 -0.037 0.000 1.350 41 I CB 1.605 39.577 38.000 -0.048 0.000 1.409 41 I HN 0.010 nan 8.210 nan 0.000 0.507 42 V N 5.289 125.181 119.914 -0.036 0.000 2.435 42 V HA 0.316 4.436 4.120 0.000 0.000 0.290 42 V C 0.075 176.148 176.094 -0.036 0.000 1.030 42 V CA -0.334 61.947 62.300 -0.032 0.000 0.881 42 V CB 1.713 33.514 31.823 -0.037 0.000 0.983 42 V HN 0.800 nan 8.190 nan 0.000 0.445 43 S N 5.074 120.761 115.700 -0.021 0.000 2.454 43 S HA 0.561 5.031 4.470 0.000 0.000 0.306 43 S C 0.137 174.738 174.600 0.001 0.000 1.100 43 S CA -0.716 57.473 58.200 -0.019 0.000 1.087 43 S CB 1.058 64.248 63.200 -0.016 0.000 1.019 43 S HN 0.619 nan 8.310 nan 0.000 0.480 44 L N 4.938 126.147 121.223 -0.023 0.000 2.741 44 L HA 0.365 4.706 4.340 0.000 0.000 0.237 44 L C 0.444 177.266 176.870 -0.081 0.000 1.178 44 L CA 0.081 54.896 54.840 -0.041 0.000 0.973 44 L CB -0.378 41.626 42.059 -0.091 0.000 1.255 44 L HN 0.739 nan 8.230 nan 0.000 0.498 45 H N 0.477 119.458 119.070 -0.149 0.000 3.149 45 H HA 0.035 4.591 4.556 0.000 0.000 0.334 45 H C -0.110 175.231 175.328 0.021 0.000 1.000 45 H CA -0.424 55.506 56.048 -0.197 0.000 1.415 45 H CB 1.846 31.399 29.762 -0.349 0.000 1.819 45 H HN 0.176 nan 8.280 nan 0.000 0.486 46 D N 4.625 125.036 120.400 0.019 0.000 2.084 46 D HA -0.182 4.459 4.640 0.000 0.000 0.194 46 D C 1.892 178.013 176.300 -0.298 0.000 0.990 46 D CA 0.894 54.818 54.000 -0.125 0.000 0.826 46 D CB -0.020 40.716 40.800 -0.106 0.000 0.971 46 D HN 0.506 nan 8.370 nan 0.000 0.453 47 L N -0.240 120.646 121.223 -0.562 0.000 2.046 47 L HA -0.086 4.254 4.340 0.000 0.000 0.208 47 L C 1.442 178.187 176.870 -0.208 0.000 1.077 47 L CA 1.664 56.283 54.840 -0.368 0.000 0.747 47 L CB -0.228 41.619 42.059 -0.353 0.000 0.896 47 L HN -0.009 nan 8.230 nan 0.000 0.432 48 D N -1.777 118.520 120.400 -0.170 0.000 2.469 48 D HA 0.219 4.859 4.640 0.000 0.000 0.213 48 D C 1.744 178.062 176.300 0.029 0.000 1.135 48 D CA 0.389 54.438 54.000 0.082 0.000 0.834 48 D CB 1.140 42.136 40.800 0.327 0.000 1.009 48 D HN 0.300 nan 8.370 nan 0.000 0.507 49 I N -0.373 120.179 120.570 -0.029 0.000 3.518 49 I HA -0.059 4.112 4.170 0.000 0.000 0.260 49 I C 1.998 178.055 176.117 -0.101 0.000 1.148 49 I CA 0.415 61.674 61.300 -0.068 0.000 1.440 49 I CB 0.045 38.020 38.000 -0.040 0.000 1.485 49 I HN -0.225 nan 8.210 nan 0.000 0.456 50 T N 1.905 116.407 114.554 -0.087 0.000 2.674 50 T HA -0.078 4.272 4.350 0.000 0.000 0.265 50 T C 1.955 176.600 174.700 -0.090 0.000 1.039 50 T CA 1.567 63.617 62.100 -0.083 0.000 1.150 50 T CB -0.230 68.591 68.868 -0.078 0.000 0.864 50 T HN 0.151 nan 8.240 nan 0.000 0.427 51 I N 1.338 121.854 120.570 -0.090 0.000 2.127 51 I HA -0.128 4.042 4.170 0.000 0.000 0.241 51 I C -0.715 175.384 176.117 -0.030 0.000 1.075 51 I CA 1.355 62.624 61.300 -0.053 0.000 1.334 51 I CB -1.256 36.721 38.000 -0.039 0.000 1.040 51 I HN 0.188 nan 8.210 nan 0.000 0.405 52 P HA -0.182 nan 4.420 nan 0.000 0.216 52 P C 1.925 179.049 177.300 -0.294 0.000 1.153 52 P CA 1.533 64.426 63.100 -0.344 0.000 0.858 52 P CB -0.010 31.249 31.700 -0.734 0.000 0.789 53 L N -1.632 119.471 121.223 -0.200 0.000 2.083 53 L HA -0.166 4.174 4.340 0.000 0.000 0.209 53 L C 2.409 179.242 176.870 -0.062 0.000 1.083 53 L CA 1.324 56.087 54.840 -0.127 0.000 0.752 53 L CB -0.780 41.218 42.059 -0.101 0.000 0.899 53 L HN -0.050 nan 8.230 nan 0.000 0.433 54 I N -0.392 120.151 120.570 -0.045 0.000 2.142 54 I HA -0.288 3.882 4.170 0.000 0.000 0.240 54 I C 2.532 178.660 176.117 0.019 0.000 1.078 54 I CA 1.364 62.655 61.300 -0.015 0.000 1.343 54 I CB -0.350 37.638 38.000 -0.021 0.000 1.046 54 I HN 0.264 nan 8.210 nan 0.000 0.405 55 E N 0.662 120.895 120.200 0.055 0.000 2.118 55 E HA -0.216 4.134 4.350 0.000 0.000 0.195 55 E C 2.166 178.840 176.600 0.124 0.000 0.992 55 E CA 1.156 57.634 56.400 0.130 0.000 0.804 55 E CB -0.100 29.774 29.700 0.290 0.000 0.741 55 E HN 0.498 nan 8.360 nan 0.000 0.458 56 L N -0.633 120.643 121.223 0.088 0.000 2.610 56 L HA 0.040 4.380 4.340 0.000 0.000 0.232 56 L C 1.351 178.241 176.870 0.034 0.000 1.149 56 L CA 0.461 55.342 54.840 0.067 0.000 0.872 56 L CB 0.064 42.137 42.059 0.023 0.000 0.992 56 L HN 0.280 nan 8.230 nan 0.000 0.447 57 G N 0.515 109.329 108.800 0.023 0.000 2.136 57 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 57 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 57 G C 0.365 175.268 174.900 0.005 0.000 0.989 57 G CA 0.196 45.304 45.100 0.013 0.000 0.682 57 G HN 0.316 nan 8.290 nan 0.000 0.522 58 V N -2.467 117.444 119.914 -0.005 0.000 2.562 58 V HA 0.522 4.643 4.120 0.000 0.000 0.274 58 V C -1.753 174.328 176.094 -0.022 0.000 1.075 58 V CA -1.909 60.384 62.300 -0.012 0.000 1.204 58 V CB 0.921 32.736 31.823 -0.013 0.000 1.478 58 V HN 0.147 nan 8.190 nan 0.000 0.622 59 P HA 0.250 nan 4.420 nan 0.000 0.267 59 P C -2.393 174.898 177.300 -0.016 0.000 1.200 59 P CA -0.392 62.696 63.100 -0.020 0.000 0.772 59 P CB 0.154 31.848 31.700 -0.011 0.000 0.855 60 P HA 0.006 nan 4.420 nan 0.000 0.274 60 P C 0.992 178.298 177.300 0.011 0.000 1.246 60 P CA -0.232 62.862 63.100 -0.010 0.000 0.795 60 P CB 0.631 32.324 31.700 -0.012 0.000 1.006 61 V N -2.148 117.772 119.914 0.010 0.000 2.951 61 V HA 0.360 4.481 4.120 0.000 0.000 0.255 61 V C 0.739 176.857 176.094 0.039 0.000 1.088 61 V CA 1.138 63.451 62.300 0.021 0.000 1.109 61 V CB -1.131 30.697 31.823 0.008 0.000 0.724 61 V HN 0.688 nan 8.190 nan 0.000 0.471 62 A N -0.619 122.222 122.820 0.035 0.000 2.549 62 A HA 0.818 5.138 4.320 0.000 0.000 0.297 62 A C -0.603 177.015 177.584 0.058 0.000 1.061 62 A CA 0.159 52.221 52.037 0.042 0.000 0.690 62 A CB 1.970 20.960 19.000 -0.016 0.000 1.287 62 A HN 0.497 nan 8.150 nan 0.000 0.402 63 S N -0.169 115.602 115.700 0.119 0.000 2.541 63 S HA 0.557 5.027 4.470 0.000 0.000 0.271 63 S C -0.618 174.060 174.600 0.131 0.000 1.133 63 S CA -0.494 57.789 58.200 0.139 0.000 0.876 63 S CB 0.911 64.213 63.200 0.170 0.000 1.105 63 S HN 1.442 nan 8.310 nan 0.000 0.470 64 H N 1.817 120.881 119.070 -0.009 0.000 2.929 64 H HA 0.538 5.094 4.556 0.000 0.000 0.358 64 H C 0.400 175.820 175.328 0.153 0.000 1.111 64 H CA 1.496 57.526 56.048 -0.030 0.000 1.409 64 H CB 0.379 30.120 29.762 -0.035 0.000 1.373 64 H HN 0.852 nan 8.280 nan 0.000 0.610 65 G N 3.024 111.532 108.800 -0.486 0.000 2.606 65 G HA2 0.386 4.346 3.960 0.000 0.000 0.300 65 G HA3 0.386 4.346 3.960 0.000 0.000 0.300 65 G C -1.253 173.479 174.900 -0.280 0.000 1.360 65 G CA -1.151 43.850 45.100 -0.164 0.000 0.783 65 G HN 0.596 nan 8.290 nan 0.000 0.484 66 R N -0.819 119.409 120.500 -0.454 0.000 2.797 66 R HA 0.838 5.178 4.340 0.000 0.000 0.251 66 R C -0.893 175.177 176.300 -0.383 0.000 1.107 66 R CA -0.510 55.243 56.100 -0.577 0.000 1.084 66 R CB 1.059 30.695 30.300 -1.106 0.000 1.205 66 R HN 0.525 nan 8.270 nan 0.000 0.515 67 T N 1.572 116.037 114.554 -0.148 0.000 2.971 67 T HA 0.397 4.747 4.350 0.000 0.000 0.304 67 T C -0.153 174.621 174.700 0.123 0.000 1.038 67 T CA -0.938 61.172 62.100 0.016 0.000 1.007 67 T CB 2.064 70.978 68.868 0.076 0.000 1.055 67 T HN 0.494 nan 8.240 nan 0.000 0.451 68 R N 2.174 122.774 120.500 0.167 0.000 2.549 68 R HA 0.500 4.840 4.340 0.000 0.000 0.259 68 R C -2.155 174.175 176.300 0.049 0.000 1.095 68 R CA -1.820 54.375 56.100 0.158 0.000 1.148 68 R CB -0.510 29.876 30.300 0.144 0.000 1.181 68 R HN 0.188 nan 8.270 nan 0.000 0.571 69 P HA -0.203 nan 4.420 nan 0.000 0.218 69 P C 0.349 177.646 177.300 -0.004 0.000 1.146 69 P CA 1.592 64.704 63.100 0.021 0.000 0.813 69 P CB -0.040 31.673 31.700 0.021 0.000 0.778 70 D N -2.333 118.055 120.400 -0.020 0.000 2.349 70 D HA 0.074 4.714 4.640 0.000 0.000 0.215 70 D C 1.463 177.718 176.300 -0.075 0.000 1.016 70 D CA 0.849 54.826 54.000 -0.040 0.000 0.870 70 D CB -0.608 40.169 40.800 -0.039 0.000 0.917 70 D HN 0.236 nan 8.370 nan 0.000 0.524 71 G N -0.014 108.721 108.800 -0.108 0.000 2.195 71 G HA2 -0.239 3.721 3.960 0.000 0.000 0.224 71 G HA3 -0.239 3.721 3.960 0.000 0.000 0.224 71 G C 0.376 175.006 174.900 -0.450 0.000 0.990 71 G CA 0.249 45.231 45.100 -0.196 0.000 0.639 71 G HN 0.768 nan 8.290 nan 0.000 0.514 72 S N 1.017 116.503 115.700 -0.358 0.000 2.603 72 S HA 0.693 5.163 4.470 0.000 0.000 0.268 72 S C -0.048 174.252 174.600 -0.500 0.000 1.317 72 S CA -0.523 57.407 58.200 -0.451 0.000 1.012 72 S CB 1.229 64.328 63.200 -0.169 0.000 0.926 72 S HN 0.425 nan 8.310 nan 0.000 0.539 73 H N 0.777 119.758 119.070 -0.149 0.000 2.573 73 H HA 0.689 5.245 4.556 0.000 0.000 0.351 73 H C -0.599 174.894 175.328 0.276 0.000 1.163 73 H CA -0.695 55.209 56.048 -0.240 0.000 1.205 73 H CB 1.391 30.545 29.762 -1.013 0.000 1.605 73 H HN 0.779 nan 8.280 nan 0.000 0.525 74 F N -0.993 119.140 119.950 0.306 0.000 2.654 74 F HA 0.508 5.035 4.527 0.000 0.000 0.308 74 F C -1.278 174.581 175.800 0.097 0.000 1.108 74 F CA -1.261 56.871 58.000 0.220 0.000 0.957 74 F CB 0.708 39.736 39.000 0.048 0.000 1.309 74 F HN 0.265 nan 8.300 nan 0.000 0.446 75 I N 3.314 123.767 120.570 -0.196 0.000 2.379 75 I HA 0.264 4.434 4.170 0.000 0.000 0.290 75 I C 0.664 176.770 176.117 -0.019 0.000 1.063 75 I CA -0.350 60.764 61.300 -0.309 0.000 1.351 75 I CB 0.736 38.444 38.000 -0.486 0.000 1.410 75 I HN 0.654 nan 8.210 nan 0.000 0.505 76 R N 4.934 125.390 120.500 -0.073 0.000 2.502 76 R HA -0.029 4.311 4.340 0.000 0.000 0.292 76 R C 0.821 177.152 176.300 0.052 0.000 0.998 76 R CA 0.785 56.952 56.100 0.112 0.000 1.056 76 R CB 0.298 30.602 30.300 0.007 0.000 0.939 76 R HN 0.883 nan 8.270 nan 0.000 0.411 77 S N 1.444 117.197 115.700 0.089 0.000 3.011 77 S HA -0.238 4.233 4.470 0.000 0.000 0.278 77 S C 1.299 175.890 174.600 -0.015 0.000 1.300 77 S CA 1.119 59.323 58.200 0.006 0.000 1.248 77 S CB -1.378 61.802 63.200 -0.032 0.000 1.517 77 S HN 1.006 nan 8.310 nan 0.000 0.685 78 G N 1.306 110.094 108.800 -0.019 0.000 2.480 78 G HA2 -0.019 3.941 3.960 0.000 0.000 0.216 78 G HA3 -0.019 3.941 3.960 0.000 0.000 0.216 78 G C 1.527 176.401 174.900 -0.042 0.000 1.200 78 G CA 1.469 46.533 45.100 -0.059 0.000 0.782 78 G HN 1.015 nan 8.290 nan 0.000 0.554 79 A N 0.207 123.008 122.820 -0.032 0.000 1.902 79 A HA 0.083 4.403 4.320 0.000 0.000 0.217 79 A C 2.388 179.960 177.584 -0.020 0.000 1.181 79 A CA 1.755 53.776 52.037 -0.027 0.000 0.623 79 A CB -0.500 18.484 19.000 -0.027 0.000 0.818 79 A HN 0.496 nan 8.150 nan 0.000 0.443 80 L N -0.678 120.532 121.223 -0.021 0.000 2.079 80 L HA -0.082 4.259 4.340 0.000 0.000 0.210 80 L C 1.958 178.821 176.870 -0.011 0.000 1.081 80 L CA 1.867 56.697 54.840 -0.018 0.000 0.752 80 L CB -0.247 41.796 42.059 -0.027 0.000 0.896 80 L HN 0.394 nan 8.230 nan 0.000 0.433 81 L N -2.062 119.154 121.223 -0.011 0.000 2.609 81 L HA 0.123 4.463 4.340 0.000 0.000 0.230 81 L C 1.616 178.491 176.870 0.008 0.000 1.087 81 L CA 0.900 55.739 54.840 -0.001 0.000 0.874 81 L CB -0.131 41.925 42.059 -0.005 0.000 1.114 81 L HN 0.460 nan 8.230 nan 0.000 0.488 82 T N -6.053 108.500 114.554 -0.002 0.000 2.993 82 T HA 0.243 4.593 4.350 0.000 0.000 0.260 82 T C 1.392 176.090 174.700 -0.004 0.000 0.939 82 T CA 0.596 62.697 62.100 0.002 0.000 0.886 82 T CB 1.042 69.907 68.868 -0.004 0.000 1.209 82 T HN 0.224 nan 8.240 nan 0.000 0.518 83 G N 1.104 109.898 108.800 -0.010 0.000 2.184 83 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 83 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 83 G C -0.000 174.890 174.900 -0.017 0.000 0.975 83 G CA 0.167 45.261 45.100 -0.010 0.000 0.642 83 G HN 0.883 nan 8.290 nan 0.000 0.536 84 V N 0.747 120.642 119.914 -0.031 0.000 2.459 84 V HA 0.762 4.882 4.120 0.000 0.000 0.295 84 V C -0.122 175.920 176.094 -0.087 0.000 1.029 84 V CA -0.510 61.763 62.300 -0.045 0.000 0.874 84 V CB 1.866 33.662 31.823 -0.045 0.000 0.985 84 V HN 0.320 nan 8.190 nan 0.000 0.438 85 D N 1.654 122.001 120.400 -0.087 0.000 2.744 85 D HA 0.425 5.065 4.640 0.000 0.000 0.304 85 D C 0.525 176.758 176.300 -0.111 0.000 1.179 85 D CA -0.597 53.312 54.000 -0.153 0.000 1.024 85 D CB 1.673 42.446 40.800 -0.045 0.000 1.453 85 D HN 0.177 nan 8.370 nan 0.000 0.529 86 F N 0.660 120.652 119.950 0.070 0.000 2.216 86 F HA -0.064 4.463 4.527 0.000 0.000 0.300 86 F C 1.932 177.763 175.800 0.052 0.000 1.085 86 F CA 1.112 59.154 58.000 0.069 0.000 1.326 86 F CB -0.431 38.624 39.000 0.092 0.000 1.027 86 F HN 0.321 nan 8.300 nan 0.000 0.497 87 D N -1.011 119.513 120.400 0.206 0.000 2.355 87 D HA -0.085 4.556 4.640 0.000 0.000 0.218 87 D C 0.750 177.097 176.300 0.079 0.000 1.004 87 D CA 0.565 54.640 54.000 0.125 0.000 0.880 87 D CB -0.880 39.975 40.800 0.092 0.000 0.911 87 D HN 0.386 nan 8.370 nan 0.000 0.528 88 N N -0.278 118.463 118.700 0.068 0.000 2.240 88 N HA 0.029 4.769 4.740 0.000 0.000 0.240 88 N C -0.650 174.884 175.510 0.040 0.000 1.277 88 N CA -0.272 52.804 53.050 0.043 0.000 0.873 88 N CB 0.247 38.748 38.487 0.024 0.000 1.222 88 N HN 0.140 nan 8.380 nan 0.000 0.507 89 S N -1.759 113.978 115.700 0.061 0.000 2.705 89 S HA 0.545 5.015 4.470 0.000 0.000 0.280 89 S C -0.388 174.261 174.600 0.082 0.000 1.174 89 S CA -0.597 57.636 58.200 0.056 0.000 0.823 89 S CB 1.135 64.359 63.200 0.039 0.000 1.162 89 S HN -0.080 nan 8.310 nan 0.000 0.487 90 S N 0.326 116.068 115.700 0.070 0.000 2.573 90 S HA 0.382 4.853 4.470 0.000 0.000 0.244 90 S C 0.010 174.668 174.600 0.097 0.000 0.984 90 S CA -0.500 57.745 58.200 0.076 0.000 1.001 90 S CB -0.827 62.402 63.200 0.048 0.000 0.788 90 S HN 0.548 nan 8.310 nan 0.000 0.456 91 I N 2.762 123.415 120.570 0.139 0.000 2.436 91 I HA 0.244 4.414 4.170 0.000 0.000 0.289 91 I C 0.625 176.935 176.117 0.321 0.000 1.083 91 I CA -0.452 60.964 61.300 0.194 0.000 1.372 91 I CB 0.568 38.668 38.000 0.166 0.000 1.408 91 I HN 0.153 nan 8.210 nan 0.000 0.516 92 A N 7.122 130.051 122.820 0.181 0.000 2.363 92 A HA 0.332 4.652 4.320 0.000 0.000 0.270 92 A C -0.507 177.061 177.584 -0.026 0.000 1.121 92 A CA -0.344 51.734 52.037 0.068 0.000 0.800 92 A CB 0.253 19.254 19.000 0.002 0.000 1.052 92 A HN 0.614 nan 8.150 nan 0.000 0.493 93 F N 3.775 123.379 119.950 -0.576 0.000 2.467 93 F HA 0.427 4.954 4.527 0.000 0.000 0.362 93 F C 0.726 176.262 175.800 -0.439 0.000 1.090 93 F CA -0.505 56.950 58.000 -0.909 0.000 1.202 93 F CB 0.543 38.704 39.000 -1.398 0.000 1.113 93 F HN 0.501 nan 8.300 nan 0.000 0.541 94 I N 3.502 123.465 120.570 -1.012 0.000 3.817 94 I HA 0.700 4.870 4.170 0.000 0.000 0.325 94 I C 0.221 175.799 176.117 -0.899 0.000 1.550 94 I CA -0.056 60.780 61.300 -0.773 0.000 1.100 94 I CB 0.044 37.840 38.000 -0.340 0.000 1.216 94 I HN 0.826 nan 8.210 nan 0.000 0.481 95 G N 0.423 108.219 108.800 -1.672 0.000 2.375 95 G HA2 0.043 4.003 3.960 0.000 0.000 0.663 95 G HA3 0.043 4.003 3.960 0.000 0.000 0.663 95 G C -0.517 174.163 174.900 -0.367 0.000 1.391 95 G CA -0.142 44.411 45.100 -0.911 0.000 0.949 95 G HN 0.054 nan 8.290 nan 0.000 0.646 96 T N 0.797 115.346 114.554 -0.008 0.000 3.555 96 T HA 0.491 4.842 4.350 0.000 0.000 0.201 96 T C 2.737 177.543 174.700 0.176 0.000 0.850 96 T CA 1.922 64.085 62.100 0.105 0.000 1.646 96 T CB -0.614 68.330 68.868 0.128 0.000 1.774 96 T HN 1.588 nan 8.240 nan 0.000 0.447 97 A N 1.249 124.137 122.820 0.115 0.000 1.969 97 A HA 0.017 4.338 4.320 0.000 0.000 0.218 97 A C 0.566 178.173 177.584 0.039 0.000 1.169 97 A CA 1.091 53.175 52.037 0.079 0.000 0.635 97 A CB -0.331 18.706 19.000 0.061 0.000 0.810 97 A HN 0.513 nan 8.150 nan 0.000 0.445 98 D N -0.943 119.469 120.400 0.019 0.000 2.375 98 D HA 0.480 5.121 4.640 0.000 0.000 0.247 98 D C -1.212 175.052 176.300 -0.059 0.000 1.061 98 D CA -0.407 53.583 54.000 -0.016 0.000 0.834 98 D CB 1.822 42.614 40.800 -0.015 0.000 1.247 98 D HN 0.096 nan 8.370 nan 0.000 0.489 99 I N 1.364 121.891 120.570 -0.070 0.000 2.581 99 I HA -0.019 4.151 4.170 0.000 0.000 0.288 99 I C 0.534 176.574 176.117 -0.127 0.000 1.047 99 I CA -0.076 61.155 61.300 -0.115 0.000 1.374 99 I CB 0.808 38.753 38.000 -0.091 0.000 1.423 99 I HN 0.168 nan 8.210 nan 0.000 0.549 100 D N 7.440 127.732 120.400 -0.181 0.000 2.508 100 D HA 0.065 4.705 4.640 0.000 0.000 0.224 100 D C 1.367 177.600 176.300 -0.112 0.000 1.171 100 D CA 0.025 53.933 54.000 -0.153 0.000 1.006 100 D CB 0.331 41.007 40.800 -0.206 0.000 1.073 100 D HN 0.345 nan 8.370 nan 0.000 0.513 101 I N 1.841 122.362 120.570 -0.082 0.000 2.194 101 I HA -0.282 3.888 4.170 0.000 0.000 0.246 101 I C 1.978 178.062 176.117 -0.055 0.000 1.093 101 I CA 1.183 62.445 61.300 -0.063 0.000 1.355 101 I CB -0.478 37.493 38.000 -0.049 0.000 1.046 101 I HN 0.425 nan 8.210 nan 0.000 0.413 102 E N 0.852 121.021 120.200 -0.052 0.000 2.070 102 E HA -0.224 4.126 4.350 0.000 0.000 0.197 102 E C 2.330 178.902 176.600 -0.048 0.000 1.004 102 E CA 1.641 58.015 56.400 -0.043 0.000 0.805 102 E CB -0.163 29.514 29.700 -0.038 0.000 0.744 102 E HN 0.535 nan 8.360 nan 0.000 0.451 103 A N 0.982 123.764 122.820 -0.063 0.000 1.898 103 A HA -0.156 4.164 4.320 0.000 0.000 0.216 103 A C 2.167 179.714 177.584 -0.061 0.000 1.181 103 A CA 0.997 52.995 52.037 -0.066 0.000 0.620 103 A CB -0.582 18.363 19.000 -0.092 0.000 0.819 103 A HN 0.145 nan 8.150 nan 0.000 0.442 104 I N -0.361 120.168 120.570 -0.068 0.000 2.118 104 I HA -0.266 3.904 4.170 0.000 0.000 0.241 104 I C 2.353 178.445 176.117 -0.042 0.000 1.070 104 I CA 1.463 62.729 61.300 -0.056 0.000 1.327 104 I CB -0.592 37.373 38.000 -0.059 0.000 1.034 104 I HN 0.151 nan 8.210 nan 0.000 0.405 105 V N 1.129 121.020 119.914 -0.039 0.000 2.324 105 V HA -0.338 3.782 4.120 0.000 0.000 0.250 105 V C 2.673 178.752 176.094 -0.026 0.000 1.060 105 V CA 2.193 64.475 62.300 -0.030 0.000 1.042 105 V CB -1.014 30.792 31.823 -0.028 0.000 0.650 105 V HN 0.544 nan 8.190 nan 0.000 0.450 106 A N -0.320 122.484 122.820 -0.028 0.000 1.968 106 A HA 0.036 4.356 4.320 0.000 0.000 0.217 106 A C 2.406 179.978 177.584 -0.020 0.000 1.169 106 A CA 1.526 53.550 52.037 -0.023 0.000 0.638 106 A CB -0.674 18.313 19.000 -0.023 0.000 0.812 106 A HN 0.577 nan 8.150 nan 0.000 0.446 107 A N -0.399 122.406 122.820 -0.024 0.000 2.032 107 A HA -0.105 4.215 4.320 0.000 0.000 0.221 107 A C 1.188 178.762 177.584 -0.017 0.000 1.165 107 A CA 1.521 53.546 52.037 -0.020 0.000 0.645 107 A CB -0.606 18.379 19.000 -0.024 0.000 0.807 107 A HN 0.542 nan 8.150 nan 0.000 0.453 108 K N -1.196 119.194 120.400 -0.018 0.000 3.689 108 K HA -0.132 4.189 4.320 0.000 0.000 0.276 108 K C -2.500 174.090 176.600 -0.017 0.000 0.932 108 K CA 0.481 56.758 56.287 -0.016 0.000 0.758 108 K CB -1.444 31.048 32.500 -0.012 0.000 1.500 108 K HN 0.501 nan 8.250 nan 0.000 0.448 109 P HA -0.030 nan 4.420 nan 0.000 0.269 109 P C 0.017 177.303 177.300 -0.022 0.000 1.209 109 P CA 0.176 63.262 63.100 -0.023 0.000 0.776 109 P CB 0.641 32.324 31.700 -0.029 0.000 0.876 110 D N 1.128 121.515 120.400 -0.023 0.000 2.339 110 D HA 0.169 4.809 4.640 0.000 0.000 0.217 110 D C 0.178 176.458 176.300 -0.035 0.000 1.050 110 D CA 0.108 54.094 54.000 -0.023 0.000 0.856 110 D CB -0.208 40.582 40.800 -0.017 0.000 0.922 110 D HN 0.156 nan 8.370 nan 0.000 0.518 111 L N 0.035 121.233 121.223 -0.042 0.000 2.705 111 L HA 0.411 4.751 4.340 0.000 0.000 0.260 111 L C -2.040 174.795 176.870 -0.057 0.000 0.921 111 L CA -0.650 54.155 54.840 -0.058 0.000 0.948 111 L CB 1.807 43.816 42.059 -0.082 0.000 1.427 111 L HN -0.090 nan 8.230 nan 0.000 0.432 112 I N 5.645 126.181 120.570 -0.056 0.000 2.377 112 I HA 0.503 4.673 4.170 0.000 0.000 0.293 112 I C -0.520 175.558 176.117 -0.065 0.000 0.987 112 I CA -0.503 60.764 61.300 -0.055 0.000 1.185 112 I CB 1.663 39.635 38.000 -0.046 0.000 1.341 112 I HN 0.460 nan 8.210 nan 0.000 0.455 113 I N 5.209 125.739 120.570 -0.067 0.000 2.362 113 I HA 0.387 4.557 4.170 0.000 0.000 0.289 113 I C 0.118 176.197 176.117 -0.063 0.000 0.994 113 I CA -0.147 61.110 61.300 -0.072 0.000 1.158 113 I CB 1.844 39.791 38.000 -0.089 0.000 1.315 113 I HN 0.531 nan 8.210 nan 0.000 0.451 114 T N 4.462 118.981 114.554 -0.059 0.000 2.773 114 T HA 0.656 5.007 4.350 0.000 0.000 0.278 114 T C -1.299 173.354 174.700 -0.077 0.000 1.011 114 T CA -0.461 61.594 62.100 -0.075 0.000 1.014 114 T CB 1.720 70.548 68.868 -0.067 0.000 1.293 114 T HN 0.732 nan 8.240 nan 0.000 0.554 115 E N 0.007 120.142 120.200 -0.109 0.000 2.367 115 E HA 0.520 4.870 4.350 0.000 0.000 0.273 115 E C -2.602 173.963 176.600 -0.059 0.000 0.903 115 E CA -1.859 54.492 56.400 -0.081 0.000 0.764 115 E CB 1.293 30.902 29.700 -0.152 0.000 1.252 115 E HN 0.145 nan 8.360 nan 0.000 0.446 116 P HA -0.116 nan 4.420 nan 0.000 0.227 116 P C 0.260 177.543 177.300 -0.029 0.000 1.145 116 P CA 1.376 64.465 63.100 -0.018 0.000 0.769 116 P CB 0.063 31.759 31.700 -0.007 0.000 0.769 117 T N -5.910 108.620 114.554 -0.040 0.000 3.200 117 T HA 0.330 4.680 4.350 0.000 0.000 0.284 117 T C 0.582 175.234 174.700 -0.081 0.000 1.009 117 T CA -0.539 61.534 62.100 -0.045 0.000 0.907 117 T CB 0.050 68.907 68.868 -0.019 0.000 1.120 117 T HN -0.187 nan 8.240 nan 0.000 0.534 118 R N 2.064 122.497 120.500 -0.111 0.000 2.738 118 R HA 0.359 4.699 4.340 0.000 0.000 0.268 118 R C 1.412 177.667 176.300 -0.076 0.000 1.062 118 R CA -0.462 55.565 56.100 -0.121 0.000 1.158 118 R CB 0.100 30.315 30.300 -0.142 0.000 1.046 118 R HN -0.008 nan 8.270 nan 0.000 0.493 119 N N -0.636 118.024 118.700 -0.067 0.000 2.459 119 N HA -0.089 4.651 4.740 0.000 0.000 0.181 119 N C -0.267 175.220 175.510 -0.039 0.000 1.046 119 N CA 0.719 53.743 53.050 -0.043 0.000 0.904 119 N CB 0.254 38.722 38.487 -0.032 0.000 0.964 119 N HN 0.491 nan 8.380 nan 0.000 0.444 120 T N 1.439 115.964 114.554 -0.048 0.000 2.799 120 T HA 0.412 4.762 4.350 0.000 0.000 0.286 120 T C -2.688 171.989 174.700 -0.038 0.000 0.973 120 T CA -1.877 60.198 62.100 -0.042 0.000 1.035 120 T CB 1.179 70.019 68.868 -0.047 0.000 0.932 120 T HN -0.088 nan 8.240 nan 0.000 0.469 121 P HA 0.120 nan 4.420 nan 0.000 0.268 121 P C 1.076 178.360 177.300 -0.027 0.000 1.204 121 P CA -0.451 62.633 63.100 -0.026 0.000 0.768 121 P CB 0.406 32.093 31.700 -0.022 0.000 0.842 122 I N 2.331 122.887 120.570 -0.024 0.000 2.493 122 I HA -0.192 3.978 4.170 0.000 0.000 0.254 122 I C 1.286 177.392 176.117 -0.018 0.000 1.160 122 I CA 1.716 63.003 61.300 -0.021 0.000 1.445 122 I CB -0.407 37.583 38.000 -0.017 0.000 1.086 122 I HN 0.404 nan 8.210 nan 0.000 0.433 123 E N 0.113 120.304 120.200 -0.016 0.000 2.150 123 E HA -0.218 4.132 4.350 0.000 0.000 0.193 123 E C 2.209 178.799 176.600 -0.016 0.000 0.985 123 E CA 0.833 57.224 56.400 -0.014 0.000 0.814 123 E CB -0.252 29.440 29.700 -0.013 0.000 0.752 123 E HN 0.374 nan 8.360 nan 0.000 0.466 124 R N 0.319 120.807 120.500 -0.019 0.000 2.073 124 R HA -0.018 4.322 4.340 0.000 0.000 0.229 124 R C 1.974 178.260 176.300 -0.024 0.000 1.120 124 R CA 0.816 56.903 56.100 -0.021 0.000 0.967 124 R CB -0.132 30.154 30.300 -0.024 0.000 0.862 124 R HN 0.174 nan 8.270 nan 0.000 0.436 125 L N 1.191 122.399 121.223 -0.026 0.000 2.093 125 L HA -0.147 4.193 4.340 0.000 0.000 0.208 125 L C 2.539 179.395 176.870 -0.024 0.000 1.085 125 L CA 1.738 56.561 54.840 -0.029 0.000 0.755 125 L CB -0.604 41.435 42.059 -0.032 0.000 0.904 125 L HN 0.431 nan 8.230 nan 0.000 0.435 126 E N 0.775 120.964 120.200 -0.019 0.000 2.347 126 E HA -0.203 4.147 4.350 0.000 0.000 0.196 126 E C 1.753 178.345 176.600 -0.014 0.000 1.008 126 E CA 0.687 57.079 56.400 -0.014 0.000 0.852 126 E CB -0.060 29.635 29.700 -0.009 0.000 0.783 126 E HN 0.455 nan 8.360 nan 0.000 0.505 127 K N 0.508 120.899 120.400 -0.015 0.000 2.283 127 K HA -0.034 4.286 4.320 0.000 0.000 0.202 127 K C 2.000 178.591 176.600 -0.016 0.000 1.048 127 K CA 1.161 57.439 56.287 -0.014 0.000 0.948 127 K CB -0.009 32.482 32.500 -0.015 0.000 0.742 127 K HN 0.279 nan 8.250 nan 0.000 0.458 128 I N 0.356 120.915 120.570 -0.019 0.000 2.296 128 I HA -0.054 4.116 4.170 0.000 0.000 0.242 128 I C 0.861 176.966 176.117 -0.020 0.000 1.087 128 I CA 0.254 61.541 61.300 -0.021 0.000 1.393 128 I CB 0.126 38.110 38.000 -0.027 0.000 1.093 128 I HN 0.010 nan 8.210 nan 0.000 0.421 129 A N -0.501 122.307 122.820 -0.021 0.000 2.586 129 A HA 0.579 4.900 4.320 0.000 0.000 0.291 129 A C -2.771 174.801 177.584 -0.020 0.000 1.062 129 A CA -0.994 51.031 52.037 -0.021 0.000 0.666 129 A CB 0.225 19.210 19.000 -0.025 0.000 1.281 129 A HN -0.183 nan 8.150 nan 0.000 0.421 130 P HA 0.283 nan 4.420 nan 0.000 0.262 130 P C -0.499 176.786 177.300 -0.025 0.000 1.182 130 P CA 0.828 63.918 63.100 -0.017 0.000 0.761 130 P CB 0.515 32.204 31.700 -0.018 0.000 0.795 131 T N 2.395 116.940 114.554 -0.015 0.000 2.881 131 T HA 0.520 4.870 4.350 0.000 0.000 0.290 131 T C -0.404 174.297 174.700 0.001 0.000 1.000 131 T CA -0.549 61.539 62.100 -0.020 0.000 0.978 131 T CB 1.185 70.042 68.868 -0.019 0.000 0.997 131 T HN 0.225 nan 8.240 nan 0.000 0.443 132 V N 0.205 120.113 119.914 -0.010 0.000 2.680 132 V HA 0.898 5.018 4.120 0.000 0.000 0.309 132 V C -0.139 175.973 176.094 0.030 0.000 1.052 132 V CA -0.843 61.483 62.300 0.042 0.000 0.908 132 V CB 1.952 33.784 31.823 0.015 0.000 1.001 132 V HN 0.798 nan 8.190 nan 0.000 0.431 133 S N 4.861 120.598 115.700 0.063 0.000 2.433 133 S HA 0.736 5.206 4.470 0.000 0.000 0.310 133 S C -0.631 174.012 174.600 0.071 0.000 1.097 133 S CA -0.655 57.568 58.200 0.037 0.000 1.103 133 S CB 0.349 63.560 63.200 0.019 0.000 0.992 133 S HN 0.636 nan 8.310 nan 0.000 0.469 134 I N 4.186 124.788 120.570 0.054 0.000 2.378 134 I HA 0.325 4.495 4.170 0.000 0.000 0.291 134 I C 0.100 176.264 176.117 0.078 0.000 0.992 134 I CA -0.928 60.420 61.300 0.080 0.000 1.154 134 I CB 1.440 39.482 38.000 0.070 0.000 1.315 134 I HN 0.626 nan 8.210 nan 0.000 0.448 135 D N 5.247 125.690 120.400 0.070 0.000 2.344 135 D HA 0.009 4.649 4.640 0.000 0.000 0.253 135 D C 1.298 177.644 176.300 0.077 0.000 1.255 135 D CA 0.095 54.130 54.000 0.058 0.000 0.894 135 D CB 0.394 41.196 40.800 0.003 0.000 1.067 135 D HN 0.614 nan 8.370 nan 0.000 0.492 136 H N 1.940 120.991 119.070 -0.032 0.000 2.547 136 H HA 0.168 4.724 4.556 0.000 0.000 0.266 136 H C 1.016 176.348 175.328 0.006 0.000 0.988 136 H CA 0.276 56.321 56.048 -0.006 0.000 1.147 136 H CB 0.115 29.871 29.762 -0.010 0.000 1.365 136 H HN 0.343 nan 8.280 nan 0.000 0.589 137 L N -0.265 120.737 121.223 -0.368 0.000 2.640 137 L HA 0.238 4.579 4.340 0.000 0.000 0.230 137 L C 0.401 177.167 176.870 -0.173 0.000 1.123 137 L CA 0.001 54.637 54.840 -0.340 0.000 0.900 137 L CB 0.314 42.142 42.059 -0.385 0.000 1.146 137 L HN 0.103 nan 8.230 nan 0.000 0.484 138 K N 0.287 120.624 120.400 -0.105 0.000 2.339 138 K HA 0.442 4.762 4.320 0.000 0.000 0.264 138 K C 0.617 177.197 176.600 -0.034 0.000 0.986 138 K CA 0.274 56.519 56.287 -0.069 0.000 0.866 138 K CB 1.453 33.916 32.500 -0.061 0.000 1.103 138 K HN 0.085 nan 8.250 nan 0.000 0.441 139 G N 2.696 111.478 108.800 -0.030 0.000 2.176 139 G HA2 -0.271 3.690 3.960 0.000 0.000 0.253 139 G HA3 -0.271 3.690 3.960 0.000 0.000 0.253 139 G C 0.555 175.437 174.900 -0.031 0.000 0.979 139 G CA 0.210 45.304 45.100 -0.011 0.000 0.641 139 G HN 1.265 nan 8.290 nan 0.000 0.530 140 G N -0.228 108.544 108.800 -0.047 0.000 2.598 140 G HA2 0.152 4.113 3.960 0.000 0.000 0.269 140 G HA3 0.152 4.113 3.960 0.000 0.000 0.269 140 G C 1.543 176.378 174.900 -0.109 0.000 1.289 140 G CA 2.074 47.126 45.100 -0.081 0.000 0.926 140 G HN 1.927 nan 8.290 nan 0.000 0.567 141 A N 0.164 122.816 122.820 -0.279 0.000 1.884 141 A HA 0.005 4.325 4.320 0.000 0.000 0.219 141 A C 0.790 178.138 177.584 -0.393 0.000 1.197 141 A CA 3.385 55.140 52.037 -0.469 0.000 0.637 141 A CB -1.613 16.643 19.000 -1.239 0.000 0.827 141 A HN 0.601 nan 8.150 nan 0.000 0.450 142 P HA -0.178 nan 4.420 nan 0.000 0.215 142 P C 1.467 178.838 177.300 0.119 0.000 1.157 142 P CA 1.772 64.871 63.100 -0.002 0.000 0.874 142 P CB 0.035 31.764 31.700 0.049 0.000 0.790 143 E N -0.382 119.860 120.200 0.070 0.000 2.046 143 E HA -0.111 4.239 4.350 0.000 0.000 0.190 143 E C 1.896 178.579 176.600 0.138 0.000 0.982 143 E CA 0.995 57.452 56.400 0.095 0.000 0.800 143 E CB -1.118 28.613 29.700 0.052 0.000 0.756 143 E HN 0.101 nan 8.360 nan 0.000 0.449 144 I N -0.117 120.543 120.570 0.150 0.000 2.163 144 I HA -0.305 3.865 4.170 0.000 0.000 0.243 144 I C 1.788 178.029 176.117 0.207 0.000 1.085 144 I CA 1.307 62.708 61.300 0.168 0.000 1.347 144 I CB -0.339 37.765 38.000 0.172 0.000 1.044 144 I HN 0.189 nan 8.210 nan 0.000 0.408 145 Y N 0.290 120.644 120.300 0.090 0.000 2.373 145 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 145 Y C 2.627 178.602 175.900 0.125 0.000 1.129 145 Y CA 0.891 59.074 58.100 0.138 0.000 1.226 145 Y CB -0.561 38.069 38.460 0.283 0.000 1.000 145 Y HN 0.062 nan 8.280 nan 0.000 0.549 146 R N 0.948 121.617 120.500 0.283 0.000 2.091 146 R HA -0.214 4.127 4.340 0.000 0.000 0.238 146 R C 1.788 178.190 176.300 0.169 0.000 1.136 146 R CA 2.032 58.248 56.100 0.194 0.000 0.959 146 R CB -0.038 30.356 30.300 0.155 0.000 0.856 146 R HN 0.288 nan 8.270 nan 0.000 0.437 147 K N 0.130 120.635 120.400 0.176 0.000 2.044 147 K HA -0.034 4.286 4.320 0.000 0.000 0.204 147 K C 2.189 178.849 176.600 0.100 0.000 1.049 147 K CA 1.158 57.580 56.287 0.224 0.000 0.945 147 K CB -0.124 32.537 32.500 0.269 0.000 0.724 147 K HN 0.163 nan 8.250 nan 0.000 0.440 148 L N 0.893 122.130 121.223 0.023 0.000 2.083 148 L HA -0.176 4.165 4.340 0.000 0.000 0.209 148 L C 2.612 179.449 176.870 -0.055 0.000 1.083 148 L CA 1.092 55.882 54.840 -0.082 0.000 0.752 148 L CB -0.629 41.338 42.059 -0.153 0.000 0.899 148 L HN 0.232 nan 8.230 nan 0.000 0.433 149 A N -0.310 122.525 122.820 0.025 0.000 1.898 149 A HA -0.234 4.086 4.320 0.000 0.000 0.216 149 A C 2.294 179.894 177.584 0.027 0.000 1.181 149 A CA 1.640 53.702 52.037 0.043 0.000 0.620 149 A CB -0.447 18.612 19.000 0.098 0.000 0.819 149 A HN 0.456 nan 8.150 nan 0.000 0.442 150 E N -0.067 120.166 120.200 0.055 0.000 2.051 150 E HA -0.177 4.173 4.350 0.000 0.000 0.192 150 E C 1.947 178.536 176.600 -0.018 0.000 0.991 150 E CA 1.147 57.589 56.400 0.069 0.000 0.799 150 E CB -0.216 29.599 29.700 0.193 0.000 0.748 150 E HN 0.615 nan 8.360 nan 0.000 0.449 151 L N 0.295 121.436 121.223 -0.137 0.000 2.079 151 L HA -0.163 4.177 4.340 0.000 0.000 0.210 151 L C 2.533 179.290 176.870 -0.188 0.000 1.081 151 L CA 1.843 56.506 54.840 -0.295 0.000 0.752 151 L CB -0.293 41.496 42.059 -0.451 0.000 0.896 151 L HN 0.365 nan 8.230 nan 0.000 0.433 152 T N -5.092 109.391 114.554 -0.119 0.000 3.054 152 T HA 0.290 4.640 4.350 0.000 0.000 0.255 152 T C 1.268 175.959 174.700 -0.015 0.000 1.035 152 T CA 0.339 62.397 62.100 -0.070 0.000 0.941 152 T CB 0.839 69.678 68.868 -0.049 0.000 1.026 152 T HN 0.388 nan 8.240 nan 0.000 0.533 153 G N 2.153 110.931 108.800 -0.036 0.000 2.147 153 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 153 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 153 G C 0.476 175.429 174.900 0.087 0.000 1.005 153 G CA 0.434 45.547 45.100 0.022 0.000 0.713 153 G HN 1.094 nan 8.290 nan 0.000 0.515 154 T N -2.808 111.778 114.554 0.055 0.000 3.258 154 T HA 0.449 4.800 4.350 0.000 0.000 0.263 154 T C 1.519 176.252 174.700 0.054 0.000 0.983 154 T CA 0.476 62.609 62.100 0.055 0.000 0.907 154 T CB 0.629 69.523 68.868 0.045 0.000 1.096 154 T HN 0.269 nan 8.240 nan 0.000 0.556 155 Q N 1.551 121.383 119.800 0.054 0.000 2.181 155 Q HA -0.097 4.244 4.340 0.000 0.000 0.205 155 Q C 2.535 178.556 176.000 0.035 0.000 0.980 155 Q CA 1.747 57.580 55.803 0.051 0.000 0.862 155 Q CB -0.357 28.410 28.738 0.049 0.000 0.905 155 Q HN 0.701 nan 8.270 nan 0.000 0.429 156 S N -0.140 115.578 115.700 0.031 0.000 2.383 156 S HA -0.225 4.246 4.470 0.000 0.000 0.227 156 S C 1.825 176.428 174.600 0.005 0.000 1.026 156 S CA 1.143 59.353 58.200 0.017 0.000 0.981 156 S CB -0.014 63.198 63.200 0.019 0.000 0.818 156 S HN 0.262 nan 8.310 nan 0.000 0.472 157 Q N 0.742 120.550 119.800 0.013 0.000 2.079 157 Q HA 0.126 4.466 4.340 0.000 0.000 0.200 157 Q C 2.147 178.135 176.000 -0.020 0.000 0.974 157 Q CA 1.334 57.140 55.803 0.004 0.000 0.840 157 Q CB -0.675 28.079 28.738 0.027 0.000 0.898 157 Q HN 0.547 nan 8.270 nan 0.000 0.430 158 L N 0.357 121.583 121.223 0.006 0.000 2.046 158 L HA -0.113 4.227 4.340 0.000 0.000 0.208 158 L C 1.970 178.768 176.870 -0.120 0.000 1.077 158 L CA 2.120 56.941 54.840 -0.031 0.000 0.747 158 L CB -1.033 41.071 42.059 0.075 0.000 0.896 158 L HN 0.186 nan 8.230 nan 0.000 0.432 159 A N -0.156 122.630 122.820 -0.057 0.000 1.908 159 A HA -0.208 4.113 4.320 0.000 0.000 0.218 159 A C 2.154 179.684 177.584 -0.091 0.000 1.181 159 A CA 2.049 54.051 52.037 -0.058 0.000 0.627 159 A CB -0.802 18.185 19.000 -0.021 0.000 0.818 159 A HN 0.453 nan 8.150 nan 0.000 0.445 160 I N -0.112 120.404 120.570 -0.090 0.000 2.163 160 I HA -0.237 3.934 4.170 0.000 0.000 0.243 160 I C 2.502 178.517 176.117 -0.171 0.000 1.085 160 I CA 1.268 62.510 61.300 -0.096 0.000 1.347 160 I CB -1.559 36.402 38.000 -0.064 0.000 1.044 160 I HN 0.290 nan 8.210 nan 0.000 0.408 161 L N 0.158 121.205 121.223 -0.295 0.000 2.083 161 L HA -0.185 4.156 4.340 0.000 0.000 0.209 161 L C 2.493 178.939 176.870 -0.707 0.000 1.083 161 L CA 1.258 55.758 54.840 -0.567 0.000 0.752 161 L CB -0.554 40.962 42.059 -0.906 0.000 0.899 161 L HN 0.289 nan 8.230 nan 0.000 0.433 162 E N -0.294 119.571 120.200 -0.558 0.000 2.150 162 E HA -0.234 4.116 4.350 0.000 0.000 0.193 162 E C 2.193 178.770 176.600 -0.038 0.000 0.985 162 E CA 0.653 56.916 56.400 -0.230 0.000 0.814 162 E CB -0.015 29.633 29.700 -0.086 0.000 0.752 162 E HN 0.237 nan 8.360 nan 0.000 0.466 163 R N 1.850 122.308 120.500 -0.070 0.000 2.081 163 R HA -0.114 4.227 4.340 0.000 0.000 0.235 163 R C 2.145 178.440 176.300 -0.009 0.000 1.131 163 R CA 1.615 57.697 56.100 -0.029 0.000 0.960 163 R CB -0.298 29.981 30.300 -0.035 0.000 0.856 163 R HN -0.009 nan 8.270 nan 0.000 0.436 164 R N -1.204 119.286 120.500 -0.016 0.000 2.096 164 R HA -0.185 4.155 4.340 0.000 0.000 0.235 164 R C 1.926 178.291 176.300 0.109 0.000 1.127 164 R CA 1.606 57.722 56.100 0.027 0.000 0.968 164 R CB -0.494 29.814 30.300 0.014 0.000 0.861 164 R HN 0.364 nan 8.270 nan 0.000 0.440 165 Y N 1.488 121.793 120.300 0.009 0.000 2.242 165 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 165 Y C 2.345 178.282 175.900 0.062 0.000 1.137 165 Y CA 1.902 60.059 58.100 0.096 0.000 1.181 165 Y CB -0.419 38.200 38.460 0.265 0.000 0.989 165 Y HN 0.178 nan 8.280 nan 0.000 0.527 166 Q N -0.052 119.717 119.800 -0.052 0.000 2.061 166 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 166 Q C 2.352 178.284 176.000 -0.114 0.000 0.984 166 Q CA 1.967 57.692 55.803 -0.130 0.000 0.846 166 Q CB -0.396 28.314 28.738 -0.046 0.000 0.902 166 Q HN 0.549 nan 8.270 nan 0.000 0.421 167 A N 0.489 123.278 122.820 -0.053 0.000 1.933 167 A HA -0.251 4.070 4.320 0.000 0.000 0.218 167 A C 1.928 179.486 177.584 -0.042 0.000 1.175 167 A CA 1.726 53.741 52.037 -0.037 0.000 0.628 167 A CB -0.551 18.442 19.000 -0.012 0.000 0.814 167 A HN 0.567 nan 8.150 nan 0.000 0.444 168 Q N -0.789 118.989 119.800 -0.037 0.000 2.119 168 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 168 Q C 1.944 177.895 176.000 -0.081 0.000 0.972 168 Q CA 1.157 56.948 55.803 -0.020 0.000 0.847 168 Q CB -0.184 28.597 28.738 0.071 0.000 0.903 168 Q HN 0.596 nan 8.270 nan 0.000 0.433 169 I N 1.009 121.453 120.570 -0.210 0.000 2.286 169 I HA -0.203 3.967 4.170 0.000 0.000 0.245 169 I C 1.613 177.656 176.117 -0.123 0.000 1.104 169 I CA 1.294 62.465 61.300 -0.215 0.000 1.397 169 I CB -1.136 36.636 38.000 -0.380 0.000 1.072 169 I HN 0.292 nan 8.210 nan 0.000 0.417 170 N N 1.068 119.702 118.700 -0.111 0.000 2.104 170 N HA -0.162 4.578 4.740 0.000 0.000 0.190 170 N C 1.970 177.451 175.510 -0.049 0.000 1.024 170 N CA 1.324 54.331 53.050 -0.072 0.000 0.853 170 N CB -0.082 38.369 38.487 -0.059 0.000 1.008 170 N HN 0.325 nan 8.380 nan 0.000 0.424 171 A N 1.361 124.158 122.820 -0.038 0.000 1.877 171 A HA -0.134 4.186 4.320 0.000 0.000 0.216 171 A C 2.158 179.734 177.584 -0.013 0.000 1.186 171 A CA 1.076 53.102 52.037 -0.019 0.000 0.620 171 A CB -0.741 18.254 19.000 -0.007 0.000 0.822 171 A HN 0.260 nan 8.150 nan 0.000 0.443 172 L N -0.194 121.022 121.223 -0.011 0.000 2.017 172 L HA -0.111 4.229 4.340 0.000 0.000 0.208 172 L C 2.153 179.012 176.870 -0.018 0.000 1.073 172 L CA 2.334 57.181 54.840 0.011 0.000 0.745 172 L CB -0.614 41.471 42.059 0.044 0.000 0.894 172 L HN 0.339 nan 8.230 nan 0.000 0.432 173 K N -0.566 119.801 120.400 -0.055 0.000 2.147 173 K HA -0.072 4.248 4.320 0.000 0.000 0.205 173 K C 1.951 178.509 176.600 -0.070 0.000 1.049 173 K CA 1.170 57.401 56.287 -0.094 0.000 0.936 173 K CB -0.292 32.149 32.500 -0.098 0.000 0.722 173 K HN 0.509 nan 8.250 nan 0.000 0.446 174 A N 0.516 123.308 122.820 -0.046 0.000 2.119 174 A HA -0.057 4.263 4.320 0.000 0.000 0.216 174 A C 1.927 179.498 177.584 -0.021 0.000 1.152 174 A CA 1.256 53.274 52.037 -0.032 0.000 0.708 174 A CB -0.354 18.631 19.000 -0.025 0.000 0.805 174 A HN 0.186 nan 8.150 nan 0.000 0.460 175 T N -0.935 113.610 114.554 -0.015 0.000 2.985 175 T HA 0.253 4.604 4.350 0.000 0.000 0.266 175 T C 0.212 174.913 174.700 0.002 0.000 1.076 175 T CA 0.947 63.048 62.100 0.000 0.000 1.135 175 T CB -0.111 68.766 68.868 0.015 0.000 0.890 175 T HN 0.228 nan 8.240 nan 0.000 0.480 176 L N 0.118 121.331 121.223 -0.016 0.000 2.568 176 L HA 0.462 4.802 4.340 0.000 0.000 0.257 176 L C -1.831 175.002 176.870 -0.062 0.000 1.024 176 L CA -0.786 54.045 54.840 -0.015 0.000 0.854 176 L CB 2.363 44.434 42.059 0.019 0.000 1.460 176 L HN -0.282 nan 8.230 nan 0.000 0.409 177 D N 0.030 120.401 120.400 -0.048 0.000 2.563 177 D HA 0.181 4.822 4.640 0.000 0.000 0.222 177 D C 1.045 177.263 176.300 -0.136 0.000 1.145 177 D CA 0.594 54.548 54.000 -0.076 0.000 1.001 177 D CB 0.701 41.482 40.800 -0.031 0.000 1.049 177 D HN 0.579 nan 8.370 nan 0.000 0.515 178 S N 2.165 117.674 115.700 -0.317 0.000 2.399 178 S HA -0.222 4.249 4.470 0.000 0.000 0.231 178 S C 1.556 175.914 174.600 -0.403 0.000 1.022 178 S CA 0.716 58.492 58.200 -0.707 0.000 0.983 178 S CB -0.157 62.238 63.200 -1.343 0.000 0.803 178 S HN 0.447 nan 8.310 nan 0.000 0.480 179 Q N 1.028 120.693 119.800 -0.225 0.000 2.364 179 Q HA 0.044 4.384 4.340 0.000 0.000 0.209 179 Q C 1.236 177.219 176.000 -0.028 0.000 0.977 179 Q CA 0.917 56.660 55.803 -0.100 0.000 0.885 179 Q CB -0.225 28.471 28.738 -0.071 0.000 0.941 179 Q HN 0.676 nan 8.270 nan 0.000 0.464 180 K N 0.089 120.480 120.400 -0.015 0.000 2.399 180 K HA 0.295 4.616 4.320 0.000 0.000 0.204 180 K C -0.072 176.580 176.600 0.086 0.000 1.023 180 K CA -0.052 56.255 56.287 0.033 0.000 1.127 180 K CB 0.838 33.353 32.500 0.025 0.000 0.856 180 K HN 0.049 nan 8.250 nan 0.000 0.514 181 I N 1.738 122.389 120.570 0.135 0.000 2.418 181 I HA 0.082 4.252 4.170 0.000 0.000 0.287 181 I C 0.207 176.490 176.117 0.277 0.000 1.008 181 I CA -0.792 60.665 61.300 0.261 0.000 1.104 181 I CB 1.954 40.203 38.000 0.416 0.000 1.264 181 I HN -0.017 nan 8.210 nan 0.000 0.438 182 T N 4.097 118.764 114.554 0.188 0.000 2.882 182 T HA 0.739 5.089 4.350 0.000 0.000 0.287 182 T C -0.168 174.572 174.700 0.067 0.000 0.992 182 T CA -0.597 61.563 62.100 0.100 0.000 1.076 182 T CB 1.631 70.539 68.868 0.066 0.000 0.961 182 T HN 0.445 nan 8.240 nan 0.000 0.490 183 V N -1.107 118.729 119.914 -0.130 0.000 3.160 183 V HA 0.986 5.106 4.120 0.000 0.000 0.310 183 V C -0.481 175.442 176.094 -0.285 0.000 1.181 183 V CA -0.861 61.336 62.300 -0.171 0.000 1.047 183 V CB 1.618 33.253 31.823 -0.313 0.000 1.068 183 V HN 1.180 nan 8.190 nan 0.000 0.441 184 S N 0.259 115.947 115.700 -0.020 0.000 2.537 184 S HA 0.781 5.251 4.470 0.000 0.000 0.271 184 S C -1.659 173.090 174.600 0.249 0.000 1.148 184 S CA -0.341 57.942 58.200 0.139 0.000 0.868 184 S CB 1.903 65.187 63.200 0.140 0.000 1.115 184 S HN 1.343 nan 8.310 nan 0.000 0.461 185 V N 5.306 125.383 119.914 0.271 0.000 2.444 185 V HA 0.619 4.739 4.120 0.000 0.000 0.294 185 V C -0.041 176.098 176.094 0.075 0.000 1.022 185 V CA -0.615 61.773 62.300 0.146 0.000 0.850 185 V CB 1.005 32.872 31.823 0.073 0.000 0.992 185 V HN 0.817 nan 8.190 nan 0.000 0.426 186 I N 2.158 122.747 120.570 0.030 0.000 2.957 186 I HA 0.911 5.081 4.170 0.000 0.000 0.310 186 I C -0.822 175.273 176.117 -0.036 0.000 1.063 186 I CA -0.817 60.500 61.300 0.029 0.000 1.033 186 I CB 2.334 40.384 38.000 0.084 0.000 1.230 186 I HN 0.690 nan 8.210 nan 0.000 0.447 187 Q N 2.811 122.603 119.800 -0.014 0.000 2.327 187 Q HA 0.630 4.970 4.340 0.000 0.000 0.265 187 Q C -1.560 174.432 176.000 -0.013 0.000 0.993 187 Q CA -0.688 55.108 55.803 -0.013 0.000 0.885 187 Q CB 2.229 30.986 28.738 0.032 0.000 1.379 187 Q HN 1.062 nan 8.270 nan 0.000 0.408 188 A N 3.302 126.098 122.820 -0.041 0.000 2.492 188 A HA 0.350 4.670 4.320 0.000 0.000 0.254 188 A C -0.353 177.232 177.584 0.002 0.000 1.091 188 A CA 0.126 52.134 52.037 -0.048 0.000 0.768 188 A CB 0.003 18.954 19.000 -0.082 0.000 1.028 188 A HN 0.626 nan 8.150 nan 0.000 0.498 189 N N 1.437 120.140 118.700 0.006 0.000 2.664 189 N HA 0.291 5.031 4.740 0.000 0.000 0.257 189 N C -0.563 174.957 175.510 0.017 0.000 1.108 189 N CA -0.280 52.786 53.050 0.025 0.000 0.822 189 N CB 0.529 39.039 38.487 0.038 0.000 1.199 189 N HN 0.623 nan 8.380 nan 0.000 0.529 190 Q N 2.164 121.975 119.800 0.018 0.000 2.452 190 Q HA -0.177 4.163 4.340 0.000 0.000 0.318 190 Q C 0.901 176.905 176.000 0.008 0.000 1.386 190 Q CA 1.687 57.500 55.803 0.016 0.000 0.872 190 Q CB -1.429 27.322 28.738 0.022 0.000 1.151 190 Q HN 1.056 nan 8.270 nan 0.000 0.417 191 G N -1.388 107.411 108.800 -0.001 0.000 2.195 191 G HA2 -0.336 3.625 3.960 0.000 0.000 0.246 191 G HA3 -0.336 3.625 3.960 0.000 0.000 0.246 191 G C 0.029 174.922 174.900 -0.012 0.000 0.984 191 G CA 0.424 45.520 45.100 -0.006 0.000 0.633 191 G HN 0.658 nan 8.290 nan 0.000 0.525 192 K N -0.573 119.821 120.400 -0.011 0.000 2.283 192 K HA 0.832 5.152 4.320 0.000 0.000 0.257 192 K C -0.838 175.753 176.600 -0.014 0.000 1.066 192 K CA -1.261 55.018 56.287 -0.013 0.000 0.891 192 K CB 1.543 34.040 32.500 -0.004 0.000 1.438 192 K HN 0.036 nan 8.250 nan 0.000 0.464 193 I N 1.734 122.298 120.570 -0.009 0.000 2.336 193 I HA 0.244 4.415 4.170 0.000 0.000 0.292 193 I C -0.268 175.861 176.117 0.019 0.000 0.991 193 I CA -0.545 60.754 61.300 -0.002 0.000 1.227 193 I CB 0.839 38.839 38.000 -0.001 0.000 1.366 193 I HN 0.644 nan 8.210 nan 0.000 0.466 194 N N 5.999 124.718 118.700 0.033 0.000 2.421 194 N HA 0.572 5.313 4.740 0.000 0.000 0.285 194 N C -0.745 174.806 175.510 0.069 0.000 1.027 194 N CA -0.177 52.904 53.050 0.052 0.000 0.918 194 N CB 2.374 40.900 38.487 0.066 0.000 1.152 194 N HN 0.468 nan 8.380 nan 0.000 0.485 198 S N 0.258 115.807 115.700 -0.251 0.000 2.776 198 S HA 0.230 4.700 4.470 0.000 0.000 0.284 198 S C -1.742 172.744 174.600 -0.189 0.000 1.160 198 S CA -0.538 57.492 58.200 -0.283 0.000 1.051 198 S CB 0.100 63.189 63.200 -0.185 0.000 1.037 198 S HN 0.376 nan 8.310 nan 0.000 0.485 199 Y N 8.058 128.230 120.300 -0.213 0.000 2.517 199 Y HA 0.192 4.743 4.550 0.000 0.000 0.341 199 Y C 1.160 176.977 175.900 -0.138 0.000 1.247 199 Y CA 0.736 58.711 58.100 -0.208 0.000 1.774 199 Y CB -0.824 37.605 38.460 -0.053 0.000 1.641 199 Y HN 0.905 nan 8.280 nan 0.000 0.457 200 H N -0.096 118.812 119.070 -0.270 0.000 1.452 200 H HA -0.333 4.223 4.556 0.000 0.000 0.090 200 H C 1.657 176.921 175.328 -0.108 0.000 1.001 200 H CA 1.163 57.076 56.048 -0.225 0.000 1.901 200 H CB -1.331 28.232 29.762 -0.331 0.000 2.257 200 H HN 0.513 nan 8.280 nan 0.000 0.961 201 S N 0.915 116.658 115.700 0.072 0.000 2.406 201 S HA -0.069 4.401 4.470 0.000 0.000 0.228 201 S C 2.183 176.793 174.600 0.016 0.000 1.020 201 S CA 1.006 59.199 58.200 -0.013 0.000 0.965 201 S CB -0.216 62.952 63.200 -0.053 0.000 0.798 201 S HN 0.341 nan 8.310 nan 0.000 0.488 202 L N 2.300 123.572 121.223 0.082 0.000 1.970 202 L HA -0.006 4.334 4.340 0.000 0.000 0.212 202 L C 2.315 179.197 176.870 0.021 0.000 1.071 202 L CA 2.237 57.088 54.840 0.018 0.000 0.751 202 L CB -1.476 40.617 42.059 0.057 0.000 0.889 202 L HN 0.311 nan 8.230 nan 0.000 0.432 203 G N -1.410 107.450 108.800 0.099 0.000 2.422 203 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 203 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 203 G C 1.742 176.676 174.900 0.056 0.000 1.146 203 G CA 0.830 45.987 45.100 0.095 0.000 0.769 203 G HN 0.340 nan 8.290 nan 0.000 0.547 204 R N 0.360 120.874 120.500 0.023 0.000 2.080 204 R HA -0.063 4.277 4.340 0.000 0.000 0.236 204 R C 2.662 179.036 176.300 0.124 0.000 1.137 204 R CA 1.764 57.886 56.100 0.036 0.000 0.943 204 R CB -1.007 29.272 30.300 -0.035 0.000 0.846 204 R HN 0.212 nan 8.270 nan 0.000 0.431 205 V N 0.803 120.793 119.914 0.128 0.000 2.295 205 V HA -0.242 3.878 4.120 0.000 0.000 0.246 205 V C 2.401 178.606 176.094 0.185 0.000 1.049 205 V CA 1.989 64.401 62.300 0.186 0.000 1.024 205 V CB -0.541 31.363 31.823 0.134 0.000 0.648 205 V HN 0.296 nan 8.190 nan 0.000 0.447 206 L N -0.587 120.723 121.223 0.145 0.000 2.012 206 L HA -0.221 4.119 4.340 0.000 0.000 0.210 206 L C 2.843 179.969 176.870 0.426 0.000 1.073 206 L CA 1.865 56.845 54.840 0.233 0.000 0.748 206 L CB -0.587 41.530 42.059 0.096 0.000 0.891 206 L HN 0.251 nan 8.230 nan 0.000 0.431 207 R N -0.299 120.420 120.500 0.365 0.000 2.066 207 R HA -0.140 4.200 4.340 0.000 0.000 0.232 207 R C 1.938 178.353 176.300 0.191 0.000 1.131 207 R CA 1.494 57.767 56.100 0.287 0.000 0.955 207 R CB -0.416 29.957 30.300 0.121 0.000 0.851 207 R HN 0.335 nan 8.270 nan 0.000 0.432 208 D N 0.636 121.135 120.400 0.166 0.000 2.178 208 D HA -0.105 4.535 4.640 0.000 0.000 0.201 208 D C 1.596 177.929 176.300 0.055 0.000 0.980 208 D CA 1.318 55.385 54.000 0.112 0.000 0.842 208 D CB -0.101 40.788 40.800 0.148 0.000 0.948 208 D HN 0.255 nan 8.370 nan 0.000 0.472 209 A N -0.463 122.415 122.820 0.097 0.000 2.119 209 A HA 0.343 4.663 4.320 0.000 0.000 0.216 209 A C 1.815 179.318 177.584 -0.135 0.000 1.152 209 A CA 1.383 53.425 52.037 0.008 0.000 0.708 209 A CB -0.087 19.001 19.000 0.147 0.000 0.805 209 A HN 0.283 nan 8.150 nan 0.000 0.460 210 G N -2.412 106.369 108.800 -0.032 0.000 2.148 210 G HA2 -0.193 3.767 3.960 0.000 0.000 0.203 210 G HA3 -0.193 3.767 3.960 0.000 0.000 0.203 210 G C -0.006 174.835 174.900 -0.099 0.000 0.993 210 G CA -0.116 44.938 45.100 -0.076 0.000 0.661 210 G HN 0.267 nan 8.290 nan 0.000 0.518 211 F N 0.879 120.850 119.950 0.034 0.000 2.490 211 F HA 0.574 5.102 4.527 0.001 0.000 0.336 211 F C 1.498 177.308 175.800 0.016 0.000 1.178 211 F CA 0.141 58.133 58.000 -0.013 0.000 1.301 211 F CB 0.527 39.470 39.000 -0.095 0.000 1.175 211 F HN -0.030 nan 8.300 nan 0.000 0.593 212 R N 1.300 121.900 120.500 0.167 0.000 2.532 212 R HA 0.511 4.851 4.340 0.000 0.000 0.295 212 R C -1.395 174.917 176.300 0.021 0.000 0.968 212 R CA -0.776 55.412 56.100 0.146 0.000 0.916 212 R CB 1.228 31.599 30.300 0.118 0.000 1.124 212 R HN 0.429 nan 8.270 nan 0.000 0.463 213 F N 2.240 122.245 119.950 0.091 0.000 2.483 213 F HA 0.428 4.955 4.527 0.000 0.000 0.329 213 F C -1.603 174.237 175.800 0.066 0.000 1.064 213 F CA -2.290 55.753 58.000 0.071 0.000 0.986 213 F CB 1.294 40.307 39.000 0.020 0.000 1.218 213 F HN 0.313 nan 8.300 nan 0.000 0.484 214 P HA 0.142 nan 4.420 nan 0.000 0.272 214 P C -2.262 175.130 177.300 0.153 0.000 1.223 214 P CA -1.161 62.035 63.100 0.159 0.000 0.784 214 P CB 0.270 32.051 31.700 0.136 0.000 0.923 215 P HA -0.211 nan 4.420 nan 0.000 0.217 215 P C 1.583 178.936 177.300 0.088 0.000 1.158 215 P CA 1.018 64.174 63.100 0.093 0.000 0.887 215 P CB -0.208 31.536 31.700 0.072 0.000 0.792 216 L N -0.809 120.464 121.223 0.084 0.000 2.013 216 L HA -0.188 4.153 4.340 0.000 0.000 0.212 216 L C 2.265 179.181 176.870 0.078 0.000 1.073 216 L CA 1.840 56.724 54.840 0.074 0.000 0.753 216 L CB -1.251 40.851 42.059 0.071 0.000 0.890 216 L HN -0.080 nan 8.230 nan 0.000 0.432 217 I N -1.098 119.532 120.570 0.098 0.000 2.315 217 I HA -0.224 3.946 4.170 0.000 0.000 0.248 217 I C 2.375 178.518 176.117 0.043 0.000 1.117 217 I CA 0.974 62.318 61.300 0.074 0.000 1.404 217 I CB -0.246 37.830 38.000 0.128 0.000 1.071 217 I HN 0.262 nan 8.210 nan 0.000 0.419 218 E N 0.960 121.207 120.200 0.079 0.000 2.153 218 E HA -0.193 4.157 4.350 0.000 0.000 0.194 218 E C 2.238 178.909 176.600 0.118 0.000 0.988 218 E CA 1.570 58.026 56.400 0.092 0.000 0.811 218 E CB -0.132 29.635 29.700 0.111 0.000 0.746 218 E HN 0.489 nan 8.360 nan 0.000 0.466 219 S N -0.578 115.174 115.700 0.087 0.000 2.489 219 S HA 0.023 4.493 4.470 0.000 0.000 0.228 219 S C 0.962 175.593 174.600 0.051 0.000 0.995 219 S CA -0.135 58.101 58.200 0.062 0.000 0.934 219 S CB -0.438 62.790 63.200 0.047 0.000 0.771 219 S HN 0.170 nan 8.310 nan 0.000 0.522 220 I N 4.175 124.790 120.570 0.076 0.000 2.618 220 I HA 0.176 4.346 4.170 0.000 0.000 0.284 220 I C -1.986 174.135 176.117 0.008 0.000 1.146 220 I CA -2.057 59.275 61.300 0.053 0.000 1.425 220 I CB 0.305 38.348 38.000 0.072 0.000 1.383 220 I HN 0.123 nan 8.210 nan 0.000 0.562 221 P HA 0.046 nan 4.420 nan 0.000 0.269 221 P C -0.716 176.400 177.300 -0.306 0.000 1.215 221 P CA -0.281 62.719 63.100 -0.168 0.000 0.780 221 P CB 0.396 32.031 31.700 -0.109 0.000 0.898 222 E N 0.723 120.631 120.200 -0.488 0.000 2.558 222 E HA 0.174 4.525 4.350 0.000 0.000 0.255 222 E C 1.272 177.728 176.600 -0.239 0.000 0.968 222 E CA 1.040 57.125 56.400 -0.525 0.000 0.939 222 E CB -0.520 28.947 29.700 -0.388 0.000 0.921 222 E HN 0.802 nan 8.360 nan 0.000 0.477 223 G N 2.452 111.153 108.800 -0.164 0.000 2.179 223 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 223 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 223 G C 0.468 175.296 174.900 -0.121 0.000 0.977 223 G CA -0.142 44.878 45.100 -0.134 0.000 0.641 223 G HN 0.808 nan 8.290 nan 0.000 0.533 224 G N -0.633 108.110 108.800 -0.096 0.000 2.521 224 G HA2 0.924 4.884 3.960 0.000 0.000 0.323 224 G HA3 0.924 4.884 3.960 0.000 0.000 0.323 224 G C -0.104 174.771 174.900 -0.043 0.000 1.211 224 G CA -0.111 44.948 45.100 -0.068 0.000 0.979 224 G HN 1.157 nan 8.290 nan 0.000 0.490 228 V N -1.179 118.743 119.914 0.015 0.000 3.040 228 V HA 0.821 4.941 4.120 0.000 0.000 0.312 228 V C 0.329 176.424 176.094 0.000 0.000 1.115 228 V CA -0.768 61.538 62.300 0.010 0.000 0.998 228 V CB 1.868 33.700 31.823 0.016 0.000 1.042 228 V HN 0.511 nan 8.190 nan 0.000 0.433 229 S N 1.432 117.128 115.700 -0.007 0.000 2.572 229 S HA 0.483 4.954 4.470 0.000 0.000 0.279 229 S C 1.539 176.121 174.600 -0.030 0.000 1.341 229 S CA 0.202 58.391 58.200 -0.019 0.000 1.043 229 S CB 1.085 64.271 63.200 -0.024 0.000 0.887 229 S HN 1.861 nan 8.310 nan 0.000 0.516 230 A N 3.764 126.557 122.820 -0.044 0.000 2.024 230 A HA -0.088 4.232 4.320 0.000 0.000 0.220 230 A C 1.967 179.487 177.584 -0.108 0.000 1.164 230 A CA 1.537 53.537 52.037 -0.061 0.000 0.643 230 A CB -0.621 18.339 19.000 -0.066 0.000 0.806 230 A HN 0.926 nan 8.150 nan 0.000 0.451 231 E N -0.067 120.060 120.200 -0.122 0.000 2.333 231 E HA -0.143 4.207 4.350 0.000 0.000 0.198 231 E C 1.513 178.054 176.600 -0.099 0.000 1.007 231 E CA 0.643 56.946 56.400 -0.163 0.000 0.845 231 E CB -0.210 29.418 29.700 -0.119 0.000 0.766 231 E HN 0.653 nan 8.360 nan 0.000 0.507 232 R N 0.354 120.825 120.500 -0.049 0.000 2.310 232 R HA 0.178 4.519 4.340 0.000 0.000 0.202 232 R C 2.229 178.539 176.300 0.017 0.000 0.933 232 R CA -0.164 55.931 56.100 -0.009 0.000 1.054 232 R CB -0.053 30.250 30.300 0.005 0.000 0.985 232 R HN 0.127 nan 8.270 nan 0.000 0.489 233 L N 1.362 122.591 121.223 0.009 0.000 2.051 233 L HA -0.190 4.150 4.340 0.000 0.000 0.214 233 L C -0.677 176.257 176.870 0.108 0.000 1.076 233 L CA 1.885 56.767 54.840 0.071 0.000 0.758 233 L CB -1.136 40.986 42.059 0.105 0.000 0.890 233 L HN 0.088 nan 8.230 nan 0.000 0.433 234 P HA -0.180 nan 4.420 nan 0.000 0.221 234 P C 0.965 178.318 177.300 0.088 0.000 1.145 234 P CA 1.258 64.427 63.100 0.115 0.000 0.795 234 P CB 0.013 31.782 31.700 0.114 0.000 0.775 235 E N -1.239 119.006 120.200 0.074 0.000 2.481 235 E HA 0.046 4.396 4.350 0.000 0.000 0.195 235 E C 1.211 177.862 176.600 0.084 0.000 1.047 235 E CA 0.292 56.734 56.400 0.070 0.000 0.867 235 E CB -0.240 29.494 29.700 0.057 0.000 0.858 235 E HN 0.304 nan 8.360 nan 0.000 0.513 236 L N 0.393 121.674 121.223 0.096 0.000 2.693 236 L HA 0.166 4.506 4.340 0.000 0.000 0.235 236 L C 0.521 177.463 176.870 0.120 0.000 1.127 236 L CA -0.408 54.501 54.840 0.114 0.000 0.914 236 L CB 0.370 42.499 42.059 0.116 0.000 1.193 236 L HN -0.026 nan 8.230 nan 0.000 0.502 237 D N 0.992 121.455 120.400 0.105 0.000 2.357 237 D HA 0.539 5.180 4.640 0.000 0.000 0.242 237 D C -0.148 176.192 176.300 0.067 0.000 1.153 237 D CA 0.435 54.489 54.000 0.090 0.000 0.918 237 D CB 1.326 42.171 40.800 0.075 0.000 1.181 237 D HN 0.183 nan 8.370 nan 0.000 0.435 238 A N 2.089 124.933 122.820 0.041 0.000 2.564 238 A HA 0.312 4.632 4.320 0.000 0.000 0.291 238 A C 0.473 178.040 177.584 -0.029 0.000 1.102 238 A CA -0.505 51.547 52.037 0.024 0.000 0.660 238 A CB 0.565 19.587 19.000 0.036 0.000 1.283 238 A HN 0.463 nan 8.150 nan 0.000 0.430 239 D N -0.350 120.037 120.400 -0.022 0.000 2.133 239 D HA -0.061 4.579 4.640 0.000 0.000 0.192 239 D C -0.115 175.920 176.300 -0.440 0.000 1.001 239 D CA 2.249 56.160 54.000 -0.147 0.000 0.844 239 D CB -0.163 40.672 40.800 0.057 0.000 0.944 239 D HN 0.381 nan 8.370 nan 0.000 0.447 240 F N -0.547 119.339 119.950 -0.107 0.000 2.529 240 F HA 0.385 4.912 4.527 0.000 0.000 0.320 240 F C -0.187 175.451 175.800 -0.270 0.000 1.118 240 F CA -0.996 56.850 58.000 -0.257 0.000 0.915 240 F CB 2.196 40.958 39.000 -0.397 0.000 1.161 240 F HN -0.429 nan 8.300 nan 0.000 0.445 241 V N 4.189 124.014 119.914 -0.149 0.000 2.417 241 V HA 0.400 4.520 4.120 0.000 0.000 0.291 241 V C -0.584 175.298 176.094 -0.353 0.000 1.024 241 V CA -0.831 61.431 62.300 -0.064 0.000 0.861 241 V CB 1.277 33.206 31.823 0.177 0.000 0.985 241 V HN 0.483 nan 8.190 nan 0.000 0.436 242 F N 2.934 122.822 119.950 -0.103 0.000 2.425 242 F HA 0.844 5.371 4.527 0.000 0.000 0.331 242 F C 0.521 176.170 175.800 -0.252 0.000 1.085 242 F CA -0.266 57.608 58.000 -0.210 0.000 1.028 242 F CB 1.876 40.786 39.000 -0.150 0.000 1.177 242 F HN 0.596 nan 8.300 nan 0.000 0.487 243 A N 0.758 123.490 122.820 -0.146 0.000 2.594 243 A HA 0.824 5.144 4.320 0.000 0.000 0.291 243 A C -0.817 176.731 177.584 -0.060 0.000 1.105 243 A CA -0.641 51.322 52.037 -0.123 0.000 0.694 243 A CB 1.557 20.524 19.000 -0.055 0.000 1.291 243 A HN 0.723 nan 8.150 nan 0.000 0.410 244 T N -0.941 113.576 114.554 -0.060 0.000 2.887 244 T HA 0.750 5.100 4.350 0.000 0.000 0.288 244 T C -0.684 174.082 174.700 0.111 0.000 1.021 244 T CA -0.546 61.546 62.100 -0.013 0.000 1.000 244 T CB 1.351 70.168 68.868 -0.085 0.000 1.034 244 T HN 1.353 nan 8.240 nan 0.000 0.467 245 W N 2.229 123.553 121.300 0.041 0.000 2.573 245 W HA 0.595 5.255 4.660 0.000 0.000 0.326 245 W C -0.442 176.114 176.519 0.062 0.000 1.049 245 W CA -1.317 56.059 57.345 0.052 0.000 1.220 245 W CB 0.860 30.352 29.460 0.052 0.000 1.373 245 W HN 0.832 nan 8.180 nan 0.000 0.507 246 R N 1.342 121.950 120.500 0.180 0.000 2.442 246 R HA 0.304 4.644 4.340 0.000 0.000 0.291 246 R C 1.012 177.419 176.300 0.178 0.000 1.069 246 R CA 0.646 56.794 56.100 0.080 0.000 1.022 246 R CB 0.690 31.062 30.300 0.121 0.000 0.976 246 R HN 0.916 nan 8.270 nan 0.000 0.443 247 G N 2.394 111.197 108.800 0.004 0.000 3.228 247 G HA2 -0.067 3.894 3.960 0.000 0.000 0.245 247 G HA3 -0.067 3.894 3.960 0.000 0.000 0.245 247 G C 0.501 175.440 174.900 0.065 0.000 1.051 247 G CA -0.191 44.981 45.100 0.120 0.000 0.809 247 G HN 0.631 nan 8.290 nan 0.000 0.531 248 D N 1.297 121.733 120.400 0.060 0.000 2.172 248 D HA -0.113 4.527 4.640 0.000 0.000 0.196 248 D C 2.301 178.633 176.300 0.053 0.000 0.999 248 D CA 1.861 55.911 54.000 0.083 0.000 0.856 248 D CB 0.143 41.054 40.800 0.184 0.000 0.934 248 D HN 0.431 nan 8.370 nan 0.000 0.453 249 T N -4.324 110.279 114.554 0.083 0.000 3.296 249 T HA 0.478 4.828 4.350 0.000 0.000 0.285 249 T C 1.235 175.974 174.700 0.065 0.000 1.014 249 T CA 0.089 62.236 62.100 0.080 0.000 0.920 249 T CB 0.615 69.543 68.868 0.099 0.000 1.143 249 T HN 0.143 nan 8.240 nan 0.000 0.522 250 G N 0.626 109.459 108.800 0.055 0.000 2.153 250 G HA2 -0.099 3.861 3.960 0.000 0.000 0.252 250 G HA3 -0.099 3.861 3.960 0.000 0.000 0.252 250 G C 0.483 175.435 174.900 0.087 0.000 0.994 250 G CA -0.241 44.893 45.100 0.056 0.000 0.698 250 G HN 1.060 nan 8.290 nan 0.000 0.521 251 G N -0.831 108.056 108.800 0.144 0.000 2.572 251 G HA2 0.606 4.567 3.960 0.000 0.000 0.261 251 G HA3 0.606 4.567 3.960 0.000 0.000 0.261 251 G C -0.068 174.952 174.900 0.199 0.000 1.197 251 G CA -0.174 45.033 45.100 0.179 0.000 0.870 251 G HN 0.491 nan 8.290 nan 0.000 0.548 252 K N 0.927 121.357 120.400 0.050 0.000 2.480 252 K HA 0.331 4.651 4.320 0.000 0.000 0.258 252 K C -1.934 174.390 176.600 -0.460 0.000 0.990 252 K CA -1.732 54.368 56.287 -0.311 0.000 0.857 252 K CB 2.837 35.205 32.500 -0.221 0.000 1.384 252 K HN 0.057 nan 8.250 nan 0.000 0.446 253 P HA -0.241 nan 4.420 nan 0.000 0.217 253 P C 1.034 178.224 177.300 -0.184 0.000 1.148 253 P CA 1.214 63.893 63.100 -0.702 0.000 0.834 253 P CB 0.339 31.590 31.700 -0.749 0.000 0.783 254 Q N -0.205 119.505 119.800 -0.151 0.000 2.170 254 Q HA -0.182 4.159 4.340 0.000 0.000 0.203 254 Q C 1.507 177.517 176.000 0.016 0.000 0.976 254 Q CA 1.522 57.304 55.803 -0.036 0.000 0.858 254 Q CB -0.822 27.891 28.738 -0.042 0.000 0.907 254 Q HN 0.296 nan 8.270 nan 0.000 0.433 255 D N 0.126 120.534 120.400 0.014 0.000 2.149 255 D HA -0.186 4.454 4.640 0.000 0.000 0.198 255 D C 1.771 178.119 176.300 0.081 0.000 0.990 255 D CA 1.260 55.293 54.000 0.056 0.000 0.839 255 D CB -0.004 40.843 40.800 0.078 0.000 0.948 255 D HN 0.318 nan 8.370 nan 0.000 0.460 256 E N 0.546 120.815 120.200 0.114 0.000 2.107 256 E HA -0.047 4.303 4.350 0.000 0.000 0.191 256 E C 2.225 178.869 176.600 0.074 0.000 0.982 256 E CA 0.430 56.900 56.400 0.118 0.000 0.809 256 E CB -0.264 29.556 29.700 0.201 0.000 0.756 256 E HN 0.215 nan 8.360 nan 0.000 0.459 257 L N 0.047 121.343 121.223 0.122 0.000 2.042 257 L HA -0.168 4.172 4.340 0.000 0.000 0.210 257 L C 2.546 179.491 176.870 0.125 0.000 1.076 257 L CA 1.213 56.155 54.840 0.169 0.000 0.749 257 L CB -0.698 41.483 42.059 0.203 0.000 0.893 257 L HN 0.237 nan 8.230 nan 0.000 0.432 258 A N -0.486 122.384 122.820 0.084 0.000 1.877 258 A HA -0.104 4.216 4.320 0.000 0.000 0.216 258 A C 1.570 179.175 177.584 0.034 0.000 1.186 258 A CA 1.578 53.654 52.037 0.065 0.000 0.620 258 A CB -0.854 18.176 19.000 0.050 0.000 0.822 258 A HN 0.387 nan 8.150 nan 0.000 0.443 262 K N 0.633 121.057 120.400 0.040 0.000 2.155 262 K HA 0.092 4.412 4.320 0.000 0.000 0.203 262 K C 0.596 177.204 176.600 0.012 0.000 1.052 262 K CA 0.914 57.218 56.287 0.028 0.000 0.948 262 K CB 0.281 32.792 32.500 0.019 0.000 0.728 262 K HN -0.012 nan 8.250 nan 0.000 0.448 266 G N 1.676 110.577 108.800 0.168 0.000 2.221 266 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 266 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 266 G C 0.916 175.901 174.900 0.142 0.000 1.041 266 G CA 0.555 45.684 45.100 0.048 0.000 0.807 266 G HN 0.781 nan 8.290 nan 0.000 0.502 267 W N -1.263 120.143 121.300 0.177 0.000 2.374 267 W HA -0.105 4.555 4.660 0.000 0.000 0.288 267 W C 2.102 178.715 176.519 0.156 0.000 1.218 267 W CA 0.907 58.407 57.345 0.259 0.000 1.245 267 W CB -1.488 28.024 29.460 0.086 0.000 1.126 267 W HN 0.552 nan 8.180 nan 0.000 0.545 268 c N 2.342 120.283 118.600 -1.099 0.000 2.411 268 c HA -0.196 4.374 4.570 0.000 0.000 0.279 268 c C 2.790 176.569 174.090 -0.518 0.000 1.288 268 c CA 1.607 57.236 56.329 -1.167 0.000 1.764 268 c CB -0.932 40.818 42.510 -1.267 0.000 1.974 268 c HN 0.356 nan 8.230 nan 0.000 0.498 269 Q N -0.499 119.033 119.800 -0.447 0.000 2.369 269 Q HA -0.002 4.339 4.340 0.000 0.000 0.206 269 Q C 1.472 177.186 176.000 -0.477 0.000 0.963 269 Q CA 1.128 56.653 55.803 -0.463 0.000 0.894 269 Q CB -0.455 27.954 28.738 -0.549 0.000 0.965 269 Q HN 0.791 nan 8.270 nan 0.000 0.475 270 F N -0.072 119.832 119.950 -0.077 0.000 2.797 270 F HA 0.173 4.700 4.527 0.000 0.000 0.302 270 F C 0.646 176.450 175.800 0.006 0.000 1.130 270 F CA 0.228 58.222 58.000 -0.009 0.000 1.387 270 F CB 0.379 39.406 39.000 0.045 0.000 1.107 270 F HN -0.129 nan 8.300 nan 0.000 0.577 271 L N 0.253 121.522 121.223 0.077 0.000 2.372 271 L HA 0.236 4.576 4.340 0.000 0.000 0.274 271 L C 1.398 178.245 176.870 -0.038 0.000 0.988 271 L CA -0.437 54.438 54.840 0.059 0.000 0.833 271 L CB 1.836 43.966 42.059 0.119 0.000 1.236 271 L HN 0.051 nan 8.230 nan 0.000 0.410 272 T N -0.975 113.559 114.554 -0.034 0.000 2.803 272 T HA -0.208 4.142 4.350 0.000 0.000 0.269 272 T C 1.765 176.407 174.700 -0.097 0.000 1.052 272 T CA 1.235 63.291 62.100 -0.073 0.000 1.136 272 T CB 0.009 68.840 68.868 -0.062 0.000 0.864 272 T HN 0.632 nan 8.240 nan 0.000 0.467 273 A N 0.494 123.269 122.820 -0.075 0.000 1.883 273 A HA -0.107 4.213 4.320 0.000 0.000 0.217 273 A C 2.876 180.416 177.584 -0.073 0.000 1.186 273 A CA 1.732 53.708 52.037 -0.102 0.000 0.624 273 A CB -1.592 17.384 19.000 -0.040 0.000 0.822 273 A HN 0.710 nan 8.150 nan 0.000 0.444 274 c N -0.687 117.878 118.600 -0.059 0.000 2.476 274 c HA 0.009 4.579 4.570 0.000 0.000 0.278 274 c C 2.884 176.854 174.090 -0.198 0.000 1.274 274 c CA 1.009 57.249 56.329 -0.149 0.000 1.713 274 c CB -1.265 41.006 42.510 -0.399 0.000 2.039 274 c HN 0.633 nan 8.230 nan 0.000 0.484 275 R N 0.605 120.983 120.500 -0.203 0.000 2.127 275 R HA -0.094 4.246 4.340 0.000 0.000 0.238 275 R C 2.039 178.253 176.300 -0.143 0.000 1.134 275 R CA 1.851 57.838 56.100 -0.188 0.000 0.975 275 R CB -0.419 29.776 30.300 -0.176 0.000 0.865 275 R HN 0.516 nan 8.270 nan 0.000 0.447 276 S N -0.768 114.852 115.700 -0.133 0.000 2.593 276 S HA 0.135 4.605 4.470 0.000 0.000 0.217 276 S C 1.009 175.541 174.600 -0.114 0.000 0.966 276 S CA 0.512 58.637 58.200 -0.124 0.000 0.914 276 S CB 1.098 64.210 63.200 -0.146 0.000 0.776 276 S HN 0.633 nan 8.310 nan 0.000 0.523 277 G N 2.388 111.130 108.800 -0.096 0.000 2.182 277 G HA2 -0.259 3.702 3.960 0.000 0.000 0.248 277 G HA3 -0.259 3.702 3.960 0.000 0.000 0.248 277 G C 0.211 175.080 174.900 -0.052 0.000 1.042 277 G CA -0.247 44.822 45.100 -0.053 0.000 0.775 277 G HN 0.506 nan 8.290 nan 0.000 0.501 278 R N -0.818 119.615 120.500 -0.112 0.000 2.748 278 R HA 0.261 4.601 4.340 0.000 0.000 0.395 278 R C -0.264 175.982 176.300 -0.091 0.000 1.128 278 R CA -0.528 55.455 56.100 -0.195 0.000 1.042 278 R CB 0.665 30.540 30.300 -0.708 0.000 1.392 278 R HN 0.413 nan 8.270 nan 0.000 0.582 279 Y N 0.826 121.059 120.300 -0.111 0.000 2.335 279 Y HA 0.341 4.891 4.550 0.000 0.000 0.339 279 Y C -0.645 175.225 175.900 -0.049 0.000 0.987 279 Y CA -0.780 57.282 58.100 -0.063 0.000 1.140 279 Y CB 1.009 39.493 38.460 0.040 0.000 1.173 279 Y HN -0.231 nan 8.280 nan 0.000 0.486 280 V N 8.266 127.863 119.914 -0.528 0.000 2.448 280 V HA 0.355 4.476 4.120 0.000 0.000 0.295 280 V C -0.398 175.526 176.094 -0.284 0.000 1.025 280 V CA -0.953 61.151 62.300 -0.326 0.000 0.859 280 V CB 1.525 33.132 31.823 -0.360 0.000 0.988 280 V HN 0.692 nan 8.190 nan 0.000 0.431 281 L N 5.869 127.056 121.223 -0.060 0.000 2.282 281 L HA 0.568 4.908 4.340 0.000 0.000 0.288 281 L C -0.680 176.360 176.870 0.284 0.000 1.033 281 L CA -0.253 54.658 54.840 0.117 0.000 0.807 281 L CB 1.311 43.492 42.059 0.202 0.000 1.209 281 L HN 0.413 nan 8.230 nan 0.000 0.423 282 I N 2.063 122.794 120.570 0.268 0.000 2.509 282 I HA 0.167 4.337 4.170 0.000 0.000 0.293 282 I C 0.360 176.420 176.117 -0.095 0.000 1.020 282 I CA -0.427 60.970 61.300 0.162 0.000 1.088 282 I CB 1.991 40.043 38.000 0.087 0.000 1.267 282 I HN 0.475 nan 8.210 nan 0.000 0.430 283 S N 5.356 120.910 115.700 -0.243 0.000 2.596 283 S HA -0.022 4.448 4.470 0.000 0.000 0.298 283 S C 1.445 175.725 174.600 -0.535 0.000 1.255 283 S CA 0.183 57.863 58.200 -0.865 0.000 1.083 283 S CB 0.100 62.999 63.200 -0.502 0.000 0.837 283 S HN 0.686 nan 8.310 nan 0.000 0.499 284 R N 3.235 123.377 120.500 -0.598 0.000 2.092 284 R HA -0.073 4.267 4.340 0.000 0.000 0.231 284 R C 1.596 177.794 176.300 -0.169 0.000 1.119 284 R CA 1.475 57.442 56.100 -0.222 0.000 0.970 284 R CB -0.089 30.139 30.300 -0.120 0.000 0.864 284 R HN 0.689 nan 8.270 nan 0.000 0.440 285 E N 0.723 120.773 120.200 -0.248 0.000 2.118 285 E HA -0.215 4.135 4.350 0.000 0.000 0.195 285 E C 1.729 178.260 176.600 -0.114 0.000 0.992 285 E CA 1.486 57.797 56.400 -0.148 0.000 0.804 285 E CB -0.076 29.536 29.700 -0.147 0.000 0.741 285 E HN 0.569 nan 8.360 nan 0.000 0.458 286 E N 0.701 120.824 120.200 -0.128 0.000 2.076 286 E HA 0.011 4.361 4.350 0.000 0.000 0.190 286 E C 2.055 178.623 176.600 -0.054 0.000 0.979 286 E CA 0.827 57.180 56.400 -0.078 0.000 0.807 286 E CB -0.081 29.579 29.700 -0.067 0.000 0.761 286 E HN 0.214 nan 8.360 nan 0.000 0.454 287 A N 1.726 124.527 122.820 -0.032 0.000 1.969 287 A HA -0.117 4.203 4.320 0.000 0.000 0.218 287 A C 2.253 179.866 177.584 0.048 0.000 1.169 287 A CA 1.081 53.154 52.037 0.059 0.000 0.635 287 A CB -0.744 18.351 19.000 0.159 0.000 0.810 287 A HN 0.412 nan 8.150 nan 0.000 0.445 288 I N -3.556 116.976 120.570 -0.063 0.000 3.226 288 I HA 0.130 4.300 4.170 0.000 0.000 0.277 288 I C 1.006 176.896 176.117 -0.377 0.000 1.243 288 I CA 0.423 61.507 61.300 -0.359 0.000 1.459 288 I CB -0.185 37.605 38.000 -0.350 0.000 1.093 288 I HN 0.150 nan 8.210 nan 0.000 0.453 289 S N 2.389 117.984 115.700 -0.176 0.000 2.505 289 S HA 0.176 4.646 4.470 0.000 0.000 0.276 289 S C 0.118 174.673 174.600 -0.075 0.000 1.274 289 S CA -0.333 57.796 58.200 -0.117 0.000 1.053 289 S CB -0.281 62.874 63.200 -0.075 0.000 0.919 289 S HN 0.482 nan 8.310 nan 0.000 0.490 290 N N 3.269 121.952 118.700 -0.027 0.000 3.245 290 N HA 0.179 4.920 4.740 0.000 0.000 0.296 290 N C -0.700 174.815 175.510 0.008 0.000 1.254 290 N CA -0.314 52.725 53.050 -0.018 0.000 1.190 290 N CB 0.486 39.000 38.487 0.044 0.000 1.460 290 N HN 0.559 nan 8.380 nan 0.000 0.538 291 S N -1.175 114.490 115.700 -0.059 0.000 2.600 291 S HA 0.434 4.905 4.470 0.000 0.000 0.300 291 S C 0.446 174.875 174.600 -0.285 0.000 1.087 291 S CA -0.806 57.391 58.200 -0.005 0.000 0.965 291 S CB 0.849 64.115 63.200 0.112 0.000 1.089 291 S HN 0.135 nan 8.310 nan 0.000 0.496 292 F N 0.928 120.706 119.950 -0.288 0.000 2.293 292 F HA 0.113 4.640 4.527 0.000 0.000 0.300 292 F C 2.734 178.451 175.800 -0.140 0.000 1.086 292 F CA 1.221 59.030 58.000 -0.318 0.000 1.375 292 F CB -0.732 38.043 39.000 -0.376 0.000 1.045 292 F HN 0.818 nan 8.300 nan 0.000 0.516 293 A N -1.060 121.819 122.820 0.097 0.000 1.908 293 A HA -0.227 4.093 4.320 0.000 0.000 0.218 293 A C 2.396 179.994 177.584 0.023 0.000 1.181 293 A CA 2.106 54.182 52.037 0.064 0.000 0.627 293 A CB -1.166 17.870 19.000 0.060 0.000 0.818 293 A HN 0.324 nan 8.150 nan 0.000 0.445 294 S N -0.591 115.099 115.700 -0.016 0.000 2.371 294 S HA -0.040 4.430 4.470 0.000 0.000 0.224 294 S C 1.928 176.502 174.600 -0.045 0.000 1.029 294 S CA 1.139 59.318 58.200 -0.035 0.000 0.978 294 S CB -0.523 62.645 63.200 -0.054 0.000 0.833 294 S HN 0.476 nan 8.310 nan 0.000 0.466 295 L N 1.037 122.196 121.223 -0.107 0.000 2.079 295 L HA -0.052 4.288 4.340 0.000 0.000 0.210 295 L C 2.801 179.716 176.870 0.076 0.000 1.081 295 L CA 1.268 56.059 54.840 -0.081 0.000 0.752 295 L CB -1.071 40.771 42.059 -0.362 0.000 0.896 295 L HN 0.476 nan 8.230 nan 0.000 0.433 296 G N 0.247 109.099 108.800 0.087 0.000 2.418 296 G HA2 -0.084 3.877 3.960 0.000 0.000 0.217 296 G HA3 -0.084 3.877 3.960 0.000 0.000 0.217 296 G C 1.006 175.949 174.900 0.071 0.000 1.158 296 G CA 0.202 45.369 45.100 0.112 0.000 0.771 296 G HN 0.094 nan 8.290 nan 0.000 0.545 300 A N 0.286 123.131 122.820 0.040 0.000 1.873 300 A HA -0.115 4.205 4.320 0.000 0.000 0.215 300 A C 1.986 179.589 177.584 0.030 0.000 1.186 300 A CA 2.030 54.089 52.037 0.036 0.000 0.616 300 A CB -0.696 18.328 19.000 0.039 0.000 0.823 300 A HN 0.613 nan 8.150 nan 0.000 0.442 301 Q N -0.515 119.302 119.800 0.029 0.000 2.050 301 Q HA -0.129 4.212 4.340 0.000 0.000 0.202 301 Q C 2.071 178.091 176.000 0.033 0.000 0.980 301 Q CA 1.612 57.438 55.803 0.039 0.000 0.840 301 Q CB -0.365 28.402 28.738 0.048 0.000 0.898 301 Q HN 0.734 nan 8.270 nan 0.000 0.424 302 I N 0.692 121.252 120.570 -0.018 0.000 2.151 302 I HA -0.375 3.796 4.170 0.000 0.000 0.243 302 I C 2.721 178.820 176.117 -0.031 0.000 1.080 302 I CA 1.466 62.727 61.300 -0.066 0.000 1.339 302 I CB -0.391 37.501 38.000 -0.179 0.000 1.039 302 I HN 0.344 nan 8.210 nan 0.000 0.409 303 Q N 0.788 120.594 119.800 0.009 0.000 2.014 303 Q HA -0.284 4.056 4.340 0.000 0.000 0.207 303 Q C 2.318 178.323 176.000 0.009 0.000 0.993 303 Q CA 3.073 58.891 55.803 0.025 0.000 0.850 303 Q CB -0.079 28.679 28.738 0.033 0.000 0.916 303 Q HN 0.621 nan 8.270 nan 0.000 0.417 304 S N -0.660 115.049 115.700 0.015 0.000 2.436 304 S HA -0.060 4.410 4.470 0.000 0.000 0.228 304 S C 1.818 176.425 174.600 0.011 0.000 1.014 304 S CA 0.418 58.628 58.200 0.018 0.000 0.950 304 S CB -0.048 63.169 63.200 0.029 0.000 0.784 304 S HN 0.336 nan 8.310 nan 0.000 0.504 305 Q N 1.067 120.869 119.800 0.003 0.000 2.079 305 Q HA 0.137 4.477 4.340 0.000 0.000 0.200 305 Q C 2.253 178.184 176.000 -0.116 0.000 0.974 305 Q CA 1.210 57.009 55.803 -0.007 0.000 0.840 305 Q CB -0.326 28.434 28.738 0.036 0.000 0.898 305 Q HN 0.625 nan 8.270 nan 0.000 0.430 306 I N -0.332 120.079 120.570 -0.265 0.000 2.400 306 I HA -0.086 4.084 4.170 0.000 0.000 0.248 306 I C 1.913 177.948 176.117 -0.137 0.000 1.109 306 I CA 0.912 61.892 61.300 -0.533 0.000 1.425 306 I CB -0.052 37.535 38.000 -0.687 0.000 1.094 306 I HN -0.006 nan 8.210 nan 0.000 0.425 307 A N -0.083 122.711 122.820 -0.044 0.000 2.343 307 A HA 0.362 4.682 4.320 0.000 0.000 0.223 307 A C 1.681 179.283 177.584 0.031 0.000 1.214 307 A CA 0.659 52.708 52.037 0.020 0.000 0.900 307 A CB -0.121 18.896 19.000 0.028 0.000 0.942 307 A HN 0.388 nan 8.150 nan 0.000 0.507 308 G N -0.902 107.913 108.800 0.026 0.000 3.863 308 G HA2 0.406 4.366 3.960 0.000 0.000 0.290 308 G HA3 0.406 4.366 3.960 0.000 0.000 0.290 308 G C 0.110 175.034 174.900 0.039 0.000 1.018 308 G CA -0.287 44.832 45.100 0.032 0.000 0.824 308 G HN 0.159 nan 8.290 nan 0.000 0.507 309 R N 1.596 122.128 120.500 0.053 0.000 2.644 309 R HA 0.368 4.709 4.340 0.000 0.000 0.271 309 R C -2.583 173.759 176.300 0.069 0.000 1.687 309 R CA -1.605 54.531 56.100 0.060 0.000 1.655 309 R CB 0.526 30.868 30.300 0.071 0.000 1.285 309 R HN 0.016 nan 8.270 nan 0.000 0.643 310 P HA 0.105 nan 4.420 nan 0.000 0.267 310 P C -0.705 176.617 177.300 0.037 0.000 1.205 310 P CA 0.105 63.233 63.100 0.046 0.000 0.765 310 P CB 0.886 32.606 31.700 0.034 0.000 0.828 311 L N 4.434 125.676 121.223 0.032 0.000 2.334 311 L HA 0.498 4.838 4.340 0.000 0.000 0.273 311 L C -0.998 175.876 176.870 0.006 0.000 1.013 311 L CA -1.915 52.935 54.840 0.016 0.000 0.816 311 L CB 0.899 42.963 42.059 0.009 0.000 1.278 311 L HN 0.401 nan 8.230 nan 0.000 0.431 312 P HA 0.000 nan 4.420 nan 0.000 0.216 312 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 312 P CB 0.000 31.695 31.700 -0.008 0.000 0.726