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 3gu1_1_A DATA FIRST_RESID 93 DATA SEQUENCE GDAPGGAHMT AQTVTGAVAA AQLGATLPHE HVIFGYPGYA GDVTLGPFDH DATA SEQUENCE AAALASCTET ARALLARGIQ TVVDATPNDC GRNPAFLREV SEATGLQILC DATA SEQUENCE ATGFWYEGEG ATTYFKFRAS LGDAESEIYE MMRTEVTEGI AGTGIRAGVI DATA SEQUENCE XLASSRDAIT PYEQLFFRAA ARVQRETGVP IITHTQEGQQ GPQQAELLTS DATA SEQUENCE LGADPARIMI GHMDGNTDPA YHRETLRHGV SIAFDRIGLQ GMVGTPTDAE DATA SEQUENCE RLSVLTTLLG EGYADRLLLS HDSIWHWLGR PPAIPEAALP AVKDWHPLHI DATA SEQUENCE SDDILPDLRR RGITEEQVGQ MTVGNPARLF G 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 93 G C 0.000 174.901 174.900 0.001 0.000 0.946 93 G CA 0.000 45.100 45.100 0.000 0.000 0.502 94 D N 2.046 122.449 120.400 0.005 0.000 2.411 94 D HA 0.664 5.312 4.640 0.013 0.000 0.225 94 D C 0.343 176.644 176.300 0.002 0.000 1.156 94 D CA 0.285 54.288 54.000 0.006 0.000 0.874 94 D CB 0.843 41.651 40.800 0.014 0.000 1.034 94 D HN 0.506 nan 8.370 nan 0.000 0.502 95 A N 4.403 127.221 122.820 -0.003 0.000 2.303 95 A HA 0.660 4.988 4.320 0.013 0.000 0.317 95 A C -2.228 175.352 177.584 -0.006 0.000 1.149 95 A CA -1.369 50.663 52.037 -0.008 0.000 0.822 95 A CB 0.402 19.392 19.000 -0.015 0.000 1.131 95 A HN 0.464 nan 8.150 nan 0.000 0.493 96 P HA 0.310 nan 4.420 nan 0.000 0.266 96 P C 0.086 177.388 177.300 0.003 0.000 1.193 96 P CA 0.585 63.690 63.100 0.008 0.000 0.770 96 P CB 0.668 32.387 31.700 0.031 0.000 0.836 97 G N 0.553 109.362 108.800 0.015 0.000 2.719 97 G HA2 0.615 4.583 3.960 0.013 0.000 0.284 97 G HA3 0.615 4.583 3.960 0.013 0.000 0.284 97 G C -0.509 174.405 174.900 0.023 0.000 1.488 97 G CA 0.024 45.131 45.100 0.011 0.000 1.139 97 G HN 0.817 nan 8.290 nan 0.000 0.552 98 G N 0.307 109.123 108.800 0.027 0.000 2.280 98 G HA2 0.500 4.468 3.960 0.013 0.000 0.277 98 G HA3 0.500 4.468 3.960 0.013 0.000 0.277 98 G C 0.272 175.207 174.900 0.058 0.000 1.288 98 G CA 0.030 45.152 45.100 0.036 0.000 1.075 98 G HN 2.039 nan 8.290 nan 0.000 0.480 99 A N 0.070 122.927 122.820 0.062 0.000 2.507 99 A HA 0.568 4.895 4.320 0.013 0.000 0.235 99 A C 0.352 178.021 177.584 0.141 0.000 1.070 99 A CA 1.430 53.516 52.037 0.080 0.000 0.768 99 A CB 0.143 19.177 19.000 0.057 0.000 1.011 99 A HN 2.159 nan 8.150 nan 0.000 0.502 100 H N 0.881 119.958 119.070 0.012 0.000 3.094 100 H HA 0.559 5.122 4.556 0.012 0.000 0.346 100 H C -1.877 173.460 175.328 0.014 0.000 1.238 100 H CA -0.721 55.335 56.048 0.013 0.000 1.209 100 H CB 1.074 30.842 29.762 0.010 0.000 1.911 100 H HN 0.667 nan 8.280 nan 0.000 0.540 101 M N 2.615 121.927 119.600 -0.479 0.000 2.518 101 M HA 0.260 4.747 4.480 0.013 0.000 0.300 101 M C 0.194 176.187 176.300 -0.511 0.000 1.175 101 M CA -1.102 54.031 55.300 -0.279 0.000 0.890 101 M CB 2.378 34.887 32.600 -0.152 0.000 1.710 101 M HN 0.684 nan 8.290 nan 0.000 0.453 102 T N 0.215 114.680 114.554 -0.147 0.000 2.903 102 T HA 0.427 4.785 4.350 0.013 0.000 0.314 102 T C 0.558 175.213 174.700 -0.075 0.000 1.078 102 T CA -0.859 61.216 62.100 -0.042 0.000 1.114 102 T CB 0.451 69.351 68.868 0.053 0.000 0.987 102 T HN 0.770 nan 8.240 nan 0.000 0.548 103 A N 2.967 125.777 122.820 -0.016 0.000 2.573 103 A HA 0.123 4.451 4.320 0.013 0.000 0.250 103 A C 0.661 178.241 177.584 -0.008 0.000 1.049 103 A CA -0.072 51.969 52.037 0.007 0.000 0.767 103 A CB -0.227 18.808 19.000 0.058 0.000 0.965 103 A HN 0.724 nan 8.150 nan 0.000 0.514 104 Q N 1.752 121.540 119.800 -0.019 0.000 2.303 104 Q HA 0.413 4.761 4.340 0.013 0.000 0.257 104 Q C 0.547 176.528 176.000 -0.031 0.000 0.941 104 Q CA 0.082 55.870 55.803 -0.024 0.000 0.931 104 Q CB 1.603 30.324 28.738 -0.028 0.000 1.215 104 Q HN 0.933 nan 8.270 nan 0.000 0.437 105 T N -2.857 111.678 114.554 -0.033 0.000 2.922 105 T HA 0.378 4.735 4.350 0.013 0.000 0.281 105 T C 1.312 175.986 174.700 -0.044 0.000 1.005 105 T CA -0.321 61.751 62.100 -0.047 0.000 0.982 105 T CB 0.681 69.522 68.868 -0.045 0.000 1.158 105 T HN 0.284 nan 8.240 nan 0.000 0.566 106 V N -1.266 118.616 119.914 -0.054 0.000 3.078 106 V HA 0.064 4.192 4.120 0.013 0.000 0.265 106 V C 1.848 177.920 176.094 -0.038 0.000 1.122 106 V CA 1.602 63.873 62.300 -0.048 0.000 1.141 106 V CB -1.957 29.829 31.823 -0.060 0.000 0.735 106 V HN 1.096 nan 8.190 nan 0.000 0.498 107 T N -2.650 111.883 114.554 -0.035 0.000 3.134 107 T HA 0.636 4.993 4.350 0.013 0.000 0.260 107 T C 0.790 175.478 174.700 -0.020 0.000 1.027 107 T CA 0.401 62.484 62.100 -0.027 0.000 0.913 107 T CB 0.065 68.916 68.868 -0.028 0.000 1.046 107 T HN 1.641 nan 8.240 nan 0.000 0.553 108 G N 0.868 109.656 108.800 -0.020 0.000 2.373 108 G HA2 0.392 4.360 3.960 0.013 0.000 0.634 108 G HA3 0.392 4.360 3.960 0.013 0.000 0.634 108 G C -0.465 174.427 174.900 -0.013 0.000 1.267 108 G CA -0.554 44.537 45.100 -0.015 0.000 1.008 108 G HN 0.898 nan 8.290 nan 0.000 0.497 109 A N -1.055 121.761 122.820 -0.007 0.000 2.425 109 A HA 0.677 5.005 4.320 0.013 0.000 0.249 109 A C 0.281 177.868 177.584 0.006 0.000 1.084 109 A CA 0.432 52.468 52.037 -0.001 0.000 0.781 109 A CB 0.798 19.800 19.000 0.004 0.000 1.019 109 A HN 1.891 nan 8.150 nan 0.000 0.490 110 V N 1.549 121.470 119.914 0.012 0.000 2.709 110 V HA 0.605 4.732 4.120 0.013 0.000 0.308 110 V C 0.586 176.702 176.094 0.037 0.000 1.062 110 V CA -0.392 61.920 62.300 0.019 0.000 0.901 110 V CB 1.665 33.496 31.823 0.013 0.000 1.003 110 V HN 1.290 nan 8.190 nan 0.000 0.425 111 A N 2.924 125.768 122.820 0.039 0.000 2.407 111 A HA 0.645 4.972 4.320 0.013 0.000 0.248 111 A C 1.554 179.174 177.584 0.061 0.000 1.082 111 A CA 0.443 52.512 52.037 0.053 0.000 0.785 111 A CB 0.572 19.596 19.000 0.041 0.000 1.020 111 A HN 1.542 nan 8.150 nan 0.000 0.489 112 A N 2.085 124.953 122.820 0.079 0.000 1.948 112 A HA 0.017 4.344 4.320 0.013 0.000 0.220 112 A C 2.307 179.929 177.584 0.064 0.000 1.177 112 A CA 2.562 54.650 52.037 0.085 0.000 0.636 112 A CB -0.991 18.064 19.000 0.091 0.000 0.815 112 A HN 1.781 nan 8.150 nan 0.000 0.449 113 A N -1.427 121.422 122.820 0.048 0.000 2.019 113 A HA -0.122 4.206 4.320 0.013 0.000 0.219 113 A C 1.925 179.530 177.584 0.034 0.000 1.164 113 A CA 1.515 53.574 52.037 0.037 0.000 0.644 113 A CB -0.270 18.747 19.000 0.028 0.000 0.805 113 A HN 0.511 nan 8.150 nan 0.000 0.449 114 Q N -0.461 119.360 119.800 0.034 0.000 2.425 114 Q HA 0.197 4.545 4.340 0.013 0.000 0.204 114 Q C 1.780 177.797 176.000 0.029 0.000 0.933 114 Q CA 0.249 56.068 55.803 0.027 0.000 0.939 114 Q CB -0.232 28.520 28.738 0.022 0.000 1.044 114 Q HN 0.717 nan 8.270 nan 0.000 0.513 115 L N -0.166 121.081 121.223 0.040 0.000 2.083 115 L HA -0.087 4.261 4.340 0.013 0.000 0.209 115 L C 1.336 178.228 176.870 0.036 0.000 1.083 115 L CA 0.958 55.822 54.840 0.041 0.000 0.752 115 L CB -0.967 41.134 42.059 0.069 0.000 0.899 115 L HN 0.332 nan 8.230 nan 0.000 0.433 116 G N -0.329 108.495 108.800 0.039 0.000 2.641 116 G HA2 -0.280 3.688 3.960 0.013 0.000 0.254 116 G HA3 -0.280 3.688 3.960 0.013 0.000 0.254 116 G C 0.069 174.994 174.900 0.041 0.000 1.315 116 G CA -0.343 44.778 45.100 0.035 0.000 0.907 116 G HN 0.620 nan 8.290 nan 0.000 0.572 117 A N -0.556 122.285 122.820 0.036 0.000 2.511 117 A HA 0.615 4.942 4.320 0.013 0.000 0.242 117 A C 0.719 178.329 177.584 0.043 0.000 1.069 117 A CA 1.615 53.677 52.037 0.041 0.000 0.763 117 A CB 0.092 19.113 19.000 0.035 0.000 1.001 117 A HN 1.674 nan 8.150 nan 0.000 0.498 118 T N 2.495 117.080 114.554 0.052 0.000 2.912 118 T HA 0.508 4.866 4.350 0.013 0.000 0.299 118 T C -0.593 174.138 174.700 0.052 0.000 1.052 118 T CA -0.383 61.739 62.100 0.038 0.000 0.996 118 T CB 1.108 69.994 68.868 0.030 0.000 1.070 118 T HN 0.465 nan 8.240 nan 0.000 0.465 119 L N 4.668 125.920 121.223 0.048 0.000 2.264 119 L HA 0.333 4.680 4.340 0.013 0.000 0.287 119 L C -1.297 175.584 176.870 0.020 0.000 1.039 119 L CA -2.108 52.781 54.840 0.081 0.000 0.829 119 L CB 1.713 43.871 42.059 0.166 0.000 1.211 119 L HN 0.451 nan 8.230 nan 0.000 0.427 120 P HA -0.112 nan 4.420 nan 0.000 0.237 120 P C -0.019 177.319 177.300 0.065 0.000 1.178 120 P CA 0.928 64.039 63.100 0.018 0.000 0.766 120 P CB 0.119 31.979 31.700 0.266 0.000 0.876 121 H N -0.593 118.470 119.070 -0.011 0.000 3.221 121 H HA 0.285 4.849 4.556 0.013 0.000 0.324 121 H C -0.709 174.571 175.328 -0.081 0.000 1.212 121 H CA -0.393 55.629 56.048 -0.042 0.000 1.624 121 H CB 0.750 30.547 29.762 0.059 0.000 1.899 121 H HN -0.192 nan 8.280 nan 0.000 0.538 122 E N 2.565 122.662 120.200 -0.172 0.000 2.456 122 E HA 0.295 4.653 4.350 0.013 0.000 0.276 122 E C -1.000 175.158 176.600 -0.737 0.000 0.981 122 E CA -0.979 55.283 56.400 -0.229 0.000 0.814 122 E CB 2.056 31.741 29.700 -0.026 0.000 1.382 122 E HN 0.553 nan 8.360 nan 0.000 0.459 123 H N 0.595 119.472 119.070 -0.323 0.000 2.906 123 H HA 0.222 4.786 4.556 0.012 0.000 0.324 123 H C 0.987 175.852 175.328 -0.772 0.000 0.973 123 H CA -0.291 55.493 56.048 -0.440 0.000 1.321 123 H CB 1.500 31.068 29.762 -0.322 0.000 1.535 123 H HN 0.132 nan 8.280 nan 0.000 0.518 124 V N 3.941 123.381 119.914 -0.789 0.000 2.261 124 V HA -0.160 3.967 4.120 0.013 0.000 0.246 124 V C 1.306 177.248 176.094 -0.254 0.000 1.047 124 V CA 1.764 63.533 62.300 -0.885 0.000 1.015 124 V CB -0.150 31.320 31.823 -0.588 0.000 0.642 124 V HN 0.644 nan 8.190 nan 0.000 0.446 125 I N -3.905 116.575 120.570 -0.149 0.000 2.785 125 I HA 0.751 4.929 4.170 0.013 0.000 0.302 125 I C -1.124 174.880 176.117 -0.188 0.000 1.069 125 I CA -0.867 60.361 61.300 -0.120 0.000 1.045 125 I CB 2.434 40.345 38.000 -0.148 0.000 1.236 125 I HN 0.057 nan 8.210 nan 0.000 0.429 126 F N 2.057 121.704 119.950 -0.504 0.000 2.665 126 F HA 0.800 5.334 4.527 0.013 0.000 0.308 126 F C -0.845 174.566 175.800 -0.649 0.000 1.112 126 F CA -0.246 57.361 58.000 -0.655 0.000 0.972 126 F CB 2.305 40.772 39.000 -0.888 0.000 1.295 126 F HN 0.788 nan 8.300 nan 0.000 0.440 127 G N 3.496 111.551 108.800 -1.242 0.000 2.719 127 G HA2 0.427 4.395 3.960 0.013 0.000 0.298 127 G HA3 0.427 4.395 3.960 0.013 0.000 0.298 127 G C -2.148 172.359 174.900 -0.656 0.000 1.433 127 G CA -0.585 43.957 45.100 -0.930 0.000 1.034 127 G HN 0.652 nan 8.290 nan 0.000 0.517 128 Y N 1.606 121.941 120.300 0.060 0.000 2.497 128 Y HA 0.205 4.763 4.550 0.012 0.000 0.334 128 Y C -1.518 174.518 175.900 0.227 0.000 1.199 128 Y CA -1.330 56.892 58.100 0.204 0.000 1.425 128 Y CB 0.974 39.662 38.460 0.380 0.000 1.291 128 Y HN 0.292 nan 8.280 nan 0.000 0.562 129 P HA -0.035 nan 4.420 nan 0.000 0.258 129 P C 0.555 177.949 177.300 0.156 0.000 1.172 129 P CA 1.816 65.040 63.100 0.206 0.000 0.762 129 P CB 0.288 32.094 31.700 0.176 0.000 0.764 130 G N 3.152 111.968 108.800 0.026 0.000 2.316 130 G HA2 -0.303 3.664 3.960 0.013 0.000 0.203 130 G HA3 -0.303 3.664 3.960 0.013 0.000 0.203 130 G C 0.878 175.740 174.900 -0.064 0.000 0.999 130 G CA 0.190 45.276 45.100 -0.022 0.000 0.649 130 G HN 0.542 nan 8.290 nan 0.000 0.489 131 Y N 0.806 121.133 120.300 0.044 0.000 2.241 131 Y HA 0.258 4.816 4.550 0.012 0.000 0.286 131 Y C 2.625 178.529 175.900 0.007 0.000 1.166 131 Y CA 1.702 59.826 58.100 0.040 0.000 1.203 131 Y CB -0.865 37.618 38.460 0.039 0.000 0.977 131 Y HN 0.548 nan 8.280 nan 0.000 0.529 132 A N 1.175 123.331 122.820 -1.106 0.000 2.067 132 A HA 0.059 4.387 4.320 0.013 0.000 0.219 132 A C 2.366 179.790 177.584 -0.267 0.000 1.158 132 A CA 1.120 52.753 52.037 -0.674 0.000 0.661 132 A CB -1.457 17.111 19.000 -0.721 0.000 0.801 132 A HN 0.648 nan 8.150 nan 0.000 0.452 133 G N -0.951 107.726 108.800 -0.206 0.000 2.534 133 G HA2 -0.072 3.896 3.960 0.013 0.000 0.217 133 G HA3 -0.072 3.896 3.960 0.013 0.000 0.217 133 G C 0.776 175.648 174.900 -0.047 0.000 1.128 133 G CA 0.975 46.014 45.100 -0.102 0.000 0.784 133 G HN 0.458 nan 8.290 nan 0.000 0.542 134 D N -0.156 120.230 120.400 -0.022 0.000 2.587 134 D HA 0.137 4.785 4.640 0.013 0.000 0.233 134 D C 1.912 178.237 176.300 0.042 0.000 1.213 134 D CA -0.323 53.691 54.000 0.024 0.000 0.827 134 D CB 0.371 41.206 40.800 0.058 0.000 1.006 134 D HN -0.028 nan 8.370 nan 0.000 0.490 135 V N -0.322 119.604 119.914 0.020 0.000 2.490 135 V HA -0.207 3.921 4.120 0.013 0.000 0.250 135 V C 1.917 178.039 176.094 0.046 0.000 1.061 135 V CA 2.297 64.622 62.300 0.043 0.000 1.064 135 V CB -0.300 31.533 31.823 0.016 0.000 0.670 135 V HN 0.304 nan 8.190 nan 0.000 0.461 136 T N 0.735 115.307 114.554 0.029 0.000 2.674 136 T HA -0.092 4.266 4.350 0.013 0.000 0.265 136 T C 1.648 176.369 174.700 0.034 0.000 1.039 136 T CA 2.072 64.188 62.100 0.027 0.000 1.150 136 T CB -0.231 68.647 68.868 0.016 0.000 0.864 136 T HN 0.452 nan 8.240 nan 0.000 0.427 137 L N -0.146 121.098 121.223 0.035 0.000 2.529 137 L HA 0.315 4.663 4.340 0.013 0.000 0.223 137 L C 1.586 178.487 176.870 0.051 0.000 1.113 137 L CA 0.121 54.983 54.840 0.037 0.000 0.861 137 L CB 0.199 42.275 42.059 0.028 0.000 1.012 137 L HN 0.244 nan 8.230 nan 0.000 0.461 138 G N 1.370 110.212 108.800 0.071 0.000 5.001 138 G HA2 0.298 4.266 3.960 0.013 0.000 0.304 138 G HA3 0.298 4.266 3.960 0.013 0.000 0.304 138 G C -2.641 172.340 174.900 0.135 0.000 1.400 138 G CA -0.567 44.592 45.100 0.098 0.000 1.029 138 G HN -0.091 nan 8.290 nan 0.000 0.584 139 P HA 0.221 nan 4.420 nan 0.000 0.274 139 P C -0.755 176.680 177.300 0.226 0.000 1.237 139 P CA -0.533 62.660 63.100 0.156 0.000 0.793 139 P CB 1.513 33.277 31.700 0.107 0.000 0.977 140 F N 1.723 121.713 119.950 0.068 0.000 2.445 140 F HA 0.148 4.683 4.527 0.012 0.000 0.359 140 F C 0.563 176.395 175.800 0.054 0.000 1.101 140 F CA -0.443 57.591 58.000 0.057 0.000 1.177 140 F CB 0.419 39.426 39.000 0.013 0.000 1.110 140 F HN 0.158 nan 8.300 nan 0.000 0.522 141 D N 5.988 126.185 120.400 -0.338 0.000 2.456 141 D HA 0.017 4.664 4.640 0.013 0.000 0.219 141 D C 1.155 177.029 176.300 -0.711 0.000 1.126 141 D CA 0.163 53.969 54.000 -0.323 0.000 0.890 141 D CB 0.164 40.868 40.800 -0.160 0.000 1.025 141 D HN 0.718 nan 8.370 nan 0.000 0.511 142 H N 4.058 122.735 119.070 -0.655 0.000 2.290 142 H HA -0.205 4.359 4.556 0.013 0.000 0.298 142 H C 1.355 176.514 175.328 -0.283 0.000 1.087 142 H CA 2.086 57.793 56.048 -0.569 0.000 1.291 142 H CB 0.238 29.932 29.762 -0.113 0.000 1.369 142 H HN 0.509 nan 8.280 nan 0.000 0.492 143 A N 1.185 123.962 122.820 -0.072 0.000 1.908 143 A HA -0.122 4.205 4.320 0.013 0.000 0.218 143 A C 2.767 180.257 177.584 -0.157 0.000 1.181 143 A CA 2.190 54.197 52.037 -0.051 0.000 0.627 143 A CB -1.144 17.864 19.000 0.014 0.000 0.818 143 A HN 0.607 nan 8.150 nan 0.000 0.445 144 A N -0.303 122.394 122.820 -0.205 0.000 1.898 144 A HA 0.189 4.516 4.320 0.013 0.000 0.216 144 A C 2.514 179.913 177.584 -0.309 0.000 1.181 144 A CA 2.080 54.002 52.037 -0.191 0.000 0.620 144 A CB -1.005 17.912 19.000 -0.138 0.000 0.819 144 A HN 1.053 nan 8.150 nan 0.000 0.442 145 A N -0.544 121.905 122.820 -0.618 0.000 1.898 145 A HA -0.013 4.315 4.320 0.013 0.000 0.216 145 A C 2.127 179.626 177.584 -0.141 0.000 1.181 145 A CA 1.696 53.240 52.037 -0.822 0.000 0.620 145 A CB -0.641 17.602 19.000 -1.261 0.000 0.819 145 A HN 0.656 nan 8.150 nan 0.000 0.442 146 L N -0.175 121.000 121.223 -0.079 0.000 2.046 146 L HA -0.083 4.265 4.340 0.013 0.000 0.208 146 L C 2.662 179.509 176.870 -0.038 0.000 1.077 146 L CA 2.188 57.027 54.840 -0.001 0.000 0.747 146 L CB -0.806 41.165 42.059 -0.146 0.000 0.896 146 L HN 0.354 nan 8.230 nan 0.000 0.432 147 A N -1.655 121.127 122.820 -0.065 0.000 1.877 147 A HA -0.229 4.099 4.320 0.013 0.000 0.216 147 A C 2.529 180.098 177.584 -0.024 0.000 1.186 147 A CA 2.004 54.015 52.037 -0.042 0.000 0.620 147 A CB -1.232 17.741 19.000 -0.045 0.000 0.822 147 A HN 0.522 nan 8.150 nan 0.000 0.443 148 S N -1.168 114.521 115.700 -0.019 0.000 2.356 148 S HA -0.189 4.289 4.470 0.013 0.000 0.223 148 S C 1.991 176.624 174.600 0.055 0.000 1.032 148 S CA 1.659 59.869 58.200 0.018 0.000 1.005 148 S CB -0.784 62.453 63.200 0.063 0.000 0.867 148 S HN 0.653 nan 8.310 nan 0.000 0.449 149 C N 1.633 121.013 119.300 0.133 0.000 2.440 149 C HA 0.005 4.473 4.460 0.013 0.000 0.278 149 C C 3.074 178.148 174.990 0.141 0.000 1.295 149 C CA 1.354 60.535 59.018 0.272 0.000 1.738 149 C CB -1.696 26.284 27.740 0.399 0.000 1.987 149 C HN 0.885 nan 8.230 nan 0.000 0.492 150 T N -0.634 113.943 114.554 0.038 0.000 2.867 150 T HA -0.196 4.162 4.350 0.013 0.000 0.268 150 T C 1.580 176.257 174.700 -0.039 0.000 1.057 150 T CA 1.636 63.733 62.100 -0.005 0.000 1.136 150 T CB -0.400 68.447 68.868 -0.034 0.000 0.874 150 T HN 0.709 nan 8.240 nan 0.000 0.466 151 E N 0.968 121.137 120.200 -0.052 0.000 2.077 151 E HA -0.141 4.217 4.350 0.013 0.000 0.193 151 E C 2.109 178.618 176.600 -0.152 0.000 0.989 151 E CA 1.494 57.844 56.400 -0.084 0.000 0.800 151 E CB -0.281 29.375 29.700 -0.073 0.000 0.746 151 E HN 0.512 nan 8.360 nan 0.000 0.452 152 T N 0.429 114.844 114.554 -0.231 0.000 2.777 152 T HA -0.085 4.272 4.350 0.013 0.000 0.266 152 T C 1.818 176.241 174.700 -0.461 0.000 1.040 152 T CA 1.108 62.924 62.100 -0.473 0.000 1.141 152 T CB -0.267 68.078 68.868 -0.871 0.000 0.868 152 T HN 0.333 nan 8.240 nan 0.000 0.444 153 A N 1.891 124.543 122.820 -0.280 0.000 1.908 153 A HA -0.153 4.174 4.320 0.013 0.000 0.218 153 A C 2.369 179.902 177.584 -0.086 0.000 1.181 153 A CA 1.488 53.468 52.037 -0.095 0.000 0.627 153 A CB -0.486 18.555 19.000 0.069 0.000 0.818 153 A HN 0.409 nan 8.150 nan 0.000 0.445 154 R N -0.743 119.706 120.500 -0.086 0.000 2.092 154 R HA -0.026 4.321 4.340 0.013 0.000 0.231 154 R C 2.446 178.699 176.300 -0.078 0.000 1.119 154 R CA 1.059 57.119 56.100 -0.066 0.000 0.970 154 R CB -0.409 29.857 30.300 -0.057 0.000 0.864 154 R HN 0.521 nan 8.270 nan 0.000 0.440 155 A N 1.116 123.866 122.820 -0.117 0.000 1.930 155 A HA -0.099 4.228 4.320 0.013 0.000 0.217 155 A C 2.126 179.653 177.584 -0.096 0.000 1.175 155 A CA 1.015 52.986 52.037 -0.111 0.000 0.627 155 A CB -0.388 18.522 19.000 -0.151 0.000 0.815 155 A HN 0.167 nan 8.150 nan 0.000 0.443 156 L N -0.762 120.389 121.223 -0.120 0.000 2.056 156 L HA -0.136 4.211 4.340 0.013 0.000 0.207 156 L C 2.480 179.334 176.870 -0.027 0.000 1.078 156 L CA 0.948 55.747 54.840 -0.068 0.000 0.749 156 L CB -0.459 41.564 42.059 -0.060 0.000 0.901 156 L HN 0.366 nan 8.230 nan 0.000 0.433 157 L N -0.460 120.747 121.223 -0.028 0.000 2.131 157 L HA -0.190 4.157 4.340 0.013 0.000 0.210 157 L C 2.788 179.650 176.870 -0.013 0.000 1.092 157 L CA 1.002 55.835 54.840 -0.013 0.000 0.759 157 L CB -0.683 41.368 42.059 -0.013 0.000 0.903 157 L HN 0.239 nan 8.230 nan 0.000 0.435 158 A N 0.115 122.921 122.820 -0.023 0.000 1.969 158 A HA -0.153 4.175 4.320 0.013 0.000 0.218 158 A C 2.217 179.795 177.584 -0.010 0.000 1.169 158 A CA 1.188 53.214 52.037 -0.019 0.000 0.635 158 A CB -0.365 18.619 19.000 -0.027 0.000 0.810 158 A HN 0.355 nan 8.150 nan 0.000 0.445 159 R N -1.298 119.198 120.500 -0.008 0.000 2.320 159 R HA 0.239 4.587 4.340 0.013 0.000 0.211 159 R C 1.162 177.468 176.300 0.010 0.000 0.931 159 R CA 0.509 56.612 56.100 0.004 0.000 1.071 159 R CB -0.069 30.237 30.300 0.010 0.000 1.025 159 R HN 0.646 nan 8.270 nan 0.000 0.495 160 G N 1.158 109.962 108.800 0.007 0.000 2.159 160 G HA2 -0.277 3.691 3.960 0.013 0.000 0.256 160 G HA3 -0.277 3.691 3.960 0.013 0.000 0.256 160 G C 0.176 175.087 174.900 0.018 0.000 0.977 160 G CA -0.329 44.777 45.100 0.011 0.000 0.652 160 G HN 0.268 nan 8.290 nan 0.000 0.531 161 I N 0.864 121.447 120.570 0.021 0.000 2.352 161 I HA 0.210 4.388 4.170 0.013 0.000 0.290 161 I C 1.458 177.591 176.117 0.027 0.000 1.036 161 I CA -0.040 61.279 61.300 0.032 0.000 1.336 161 I CB 1.294 39.323 38.000 0.048 0.000 1.407 161 I HN 0.177 nan 8.210 nan 0.000 0.497 162 Q N 3.206 123.021 119.800 0.025 0.000 2.378 162 Q HA 0.154 4.502 4.340 0.013 0.000 0.216 162 Q C -0.285 175.724 176.000 0.015 0.000 0.892 162 Q CA 0.554 56.368 55.803 0.019 0.000 0.931 162 Q CB 0.826 29.573 28.738 0.016 0.000 1.086 162 Q HN 0.657 nan 8.270 nan 0.000 0.528 163 T N 0.080 114.643 114.554 0.015 0.000 2.933 163 T HA 0.507 4.865 4.350 0.013 0.000 0.305 163 T C -1.140 173.552 174.700 -0.014 0.000 1.092 163 T CA -0.491 61.602 62.100 -0.011 0.000 1.008 163 T CB 2.487 71.334 68.868 -0.036 0.000 1.102 163 T HN -0.231 nan 8.240 nan 0.000 0.469 164 V N 2.464 122.355 119.914 -0.038 0.000 2.656 164 V HA 0.525 4.653 4.120 0.013 0.000 0.307 164 V C -0.530 175.457 176.094 -0.179 0.000 1.051 164 V CA -0.774 61.496 62.300 -0.050 0.000 0.893 164 V CB 2.231 34.080 31.823 0.044 0.000 0.999 164 V HN 0.747 nan 8.190 nan 0.000 0.426 165 V N 3.826 123.590 119.914 -0.249 0.000 2.333 165 V HA 0.286 4.414 4.120 0.013 0.000 0.274 165 V C 0.100 176.000 176.094 -0.325 0.000 1.028 165 V CA -0.446 61.644 62.300 -0.351 0.000 0.851 165 V CB 1.351 32.851 31.823 -0.538 0.000 1.000 165 V HN 0.888 nan 8.190 nan 0.000 0.456 166 D N 4.649 124.863 120.400 -0.311 0.000 2.325 166 D HA 0.286 4.934 4.640 0.013 0.000 0.251 166 D C 0.557 176.654 176.300 -0.338 0.000 1.196 166 D CA -0.141 53.646 54.000 -0.355 0.000 0.866 166 D CB 1.960 42.585 40.800 -0.291 0.000 1.101 166 D HN 0.612 nan 8.370 nan 0.000 0.476 167 A N 3.533 126.052 122.820 -0.501 0.000 2.415 167 A HA 0.139 4.466 4.320 0.013 0.000 0.248 167 A C 0.732 178.262 177.584 -0.091 0.000 1.299 167 A CA -0.317 51.467 52.037 -0.421 0.000 0.899 167 A CB -0.038 18.396 19.000 -0.942 0.000 0.997 167 A HN 0.484 nan 8.150 nan 0.000 0.506 168 T N 3.396 117.971 114.554 0.036 0.000 2.817 168 T HA 0.303 4.660 4.350 0.013 0.000 0.295 168 T C -2.503 172.151 174.700 -0.076 0.000 0.958 168 T CA -0.383 61.782 62.100 0.108 0.000 1.157 168 T CB 0.602 69.499 68.868 0.049 0.000 0.898 168 T HN 0.181 nan 8.240 nan 0.000 0.536 169 P HA 0.192 nan 4.420 nan 0.000 0.272 169 P C 0.684 177.830 177.300 -0.256 0.000 1.230 169 P CA -0.504 62.500 63.100 -0.160 0.000 0.788 169 P CB 0.521 32.126 31.700 -0.158 0.000 0.949 170 N N 1.224 119.759 118.700 -0.275 0.000 2.258 170 N HA -0.164 4.583 4.740 0.013 0.000 0.187 170 N C 0.798 176.028 175.510 -0.466 0.000 1.012 170 N CA 1.393 54.242 53.050 -0.335 0.000 0.870 170 N CB -0.610 37.697 38.487 -0.301 0.000 0.977 170 N HN 0.553 nan 8.380 nan 0.000 0.434 171 D N -1.410 118.622 120.400 -0.614 0.000 2.342 171 D HA 0.080 4.728 4.640 0.013 0.000 0.221 171 D C -0.169 175.976 176.300 -0.259 0.000 1.101 171 D CA -0.128 53.614 54.000 -0.430 0.000 0.837 171 D CB -0.733 39.802 40.800 -0.442 0.000 0.938 171 D HN 0.105 nan 8.370 nan 0.000 0.508 172 C N 0.450 119.516 119.300 -0.390 0.000 2.660 172 C HA 0.695 5.162 4.460 0.013 0.000 0.265 172 C C 1.545 176.088 174.990 -0.744 0.000 1.573 172 C CA -0.260 58.357 59.018 -0.668 0.000 1.751 172 C CB -0.516 26.537 27.740 -1.146 0.000 3.033 172 C HN 0.554 nan 8.230 nan 0.000 0.511 173 G N 1.800 110.374 108.800 -0.376 0.000 2.136 173 G HA2 -0.251 3.717 3.960 0.013 0.000 0.242 173 G HA3 -0.251 3.717 3.960 0.013 0.000 0.242 173 G C 0.295 174.994 174.900 -0.335 0.000 0.989 173 G CA 0.093 44.956 45.100 -0.395 0.000 0.682 173 G HN 0.696 nan 8.290 nan 0.000 0.522 174 R N 0.282 120.618 120.500 -0.272 0.000 2.583 174 R HA 0.198 4.546 4.340 0.013 0.000 0.274 174 R C -0.286 175.924 176.300 -0.149 0.000 0.998 174 R CA 0.672 56.656 56.100 -0.195 0.000 1.081 174 R CB 0.124 30.330 30.300 -0.157 0.000 0.940 174 R HN 0.193 nan 8.270 nan 0.000 0.413 175 N N 5.335 123.970 118.700 -0.108 0.000 2.710 175 N HA 0.207 4.955 4.740 0.013 0.000 0.244 175 N C -2.452 173.065 175.510 0.011 0.000 1.321 175 N CA -1.695 51.322 53.050 -0.055 0.000 0.758 175 N CB 1.651 40.084 38.487 -0.090 0.000 1.284 175 N HN 0.331 nan 8.380 nan 0.000 0.530 176 P HA -0.079 nan 4.420 nan 0.000 0.216 176 P C 1.091 178.399 177.300 0.013 0.000 1.150 176 P CA 1.320 64.414 63.100 -0.010 0.000 0.837 176 P CB 0.394 32.082 31.700 -0.020 0.000 0.786 177 A N -1.198 121.647 122.820 0.042 0.000 1.902 177 A HA -0.215 4.113 4.320 0.013 0.000 0.217 177 A C 2.110 179.755 177.584 0.101 0.000 1.181 177 A CA 1.422 53.496 52.037 0.061 0.000 0.623 177 A CB -1.802 17.242 19.000 0.074 0.000 0.818 177 A HN 0.148 nan 8.150 nan 0.000 0.443 178 F N 0.150 120.113 119.950 0.023 0.000 2.134 178 F HA -0.121 4.414 4.527 0.012 0.000 0.299 178 F C 1.798 177.605 175.800 0.012 0.000 1.097 178 F CA 1.283 59.320 58.000 0.061 0.000 1.264 178 F CB -0.288 38.745 39.000 0.054 0.000 1.001 178 F HN 0.131 nan 8.300 nan 0.000 0.479 179 L N 0.713 121.906 121.223 -0.050 0.000 2.079 179 L HA -0.197 4.151 4.340 0.013 0.000 0.210 179 L C 2.614 179.378 176.870 -0.178 0.000 1.081 179 L CA 1.783 56.529 54.840 -0.155 0.000 0.752 179 L CB -1.310 40.695 42.059 -0.090 0.000 0.896 179 L HN 0.177 nan 8.230 nan 0.000 0.433 180 R N -0.360 120.073 120.500 -0.112 0.000 2.092 180 R HA -0.150 4.198 4.340 0.013 0.000 0.231 180 R C 2.112 178.342 176.300 -0.116 0.000 1.119 180 R CA 1.280 57.326 56.100 -0.090 0.000 0.970 180 R CB -0.028 30.244 30.300 -0.047 0.000 0.864 180 R HN 0.442 nan 8.270 nan 0.000 0.440 181 E N -0.298 119.808 120.200 -0.158 0.000 2.077 181 E HA -0.174 4.183 4.350 0.013 0.000 0.193 181 E C 1.961 178.431 176.600 -0.217 0.000 0.989 181 E CA 1.616 57.918 56.400 -0.162 0.000 0.800 181 E CB 0.053 29.655 29.700 -0.163 0.000 0.746 181 E HN 0.172 nan 8.360 nan 0.000 0.452 182 V N 0.742 120.447 119.914 -0.349 0.000 2.343 182 V HA -0.246 3.881 4.120 0.013 0.000 0.247 182 V C 2.413 178.433 176.094 -0.123 0.000 1.051 182 V CA 1.904 64.046 62.300 -0.263 0.000 1.036 182 V CB -0.392 31.246 31.823 -0.308 0.000 0.654 182 V HN 0.253 nan 8.190 nan 0.000 0.451 183 S N -0.502 115.131 115.700 -0.113 0.000 2.368 183 S HA -0.204 4.273 4.470 0.013 0.000 0.224 183 S C 1.932 176.501 174.600 -0.052 0.000 1.029 183 S CA 1.726 59.888 58.200 -0.064 0.000 0.988 183 S CB -0.215 62.946 63.200 -0.064 0.000 0.838 183 S HN 0.720 nan 8.310 nan 0.000 0.462 184 E N 0.487 120.652 120.200 -0.059 0.000 2.208 184 E HA 0.035 4.392 4.350 0.013 0.000 0.193 184 E C 2.140 178.717 176.600 -0.037 0.000 0.988 184 E CA 0.830 57.205 56.400 -0.042 0.000 0.828 184 E CB -0.184 29.493 29.700 -0.038 0.000 0.763 184 E HN 0.627 nan 8.360 nan 0.000 0.478 185 A N 0.814 123.605 122.820 -0.049 0.000 2.067 185 A HA -0.070 4.258 4.320 0.013 0.000 0.217 185 A C 2.181 179.745 177.584 -0.032 0.000 1.156 185 A CA 1.546 53.559 52.037 -0.040 0.000 0.683 185 A CB -0.183 18.787 19.000 -0.051 0.000 0.808 185 A HN 0.333 nan 8.150 nan 0.000 0.455 186 T N -6.841 107.695 114.554 -0.030 0.000 2.954 186 T HA 0.438 4.795 4.350 0.013 0.000 0.252 186 T C 1.459 176.150 174.700 -0.015 0.000 0.983 186 T CA 1.091 63.178 62.100 -0.021 0.000 0.941 186 T CB 0.426 69.286 68.868 -0.015 0.000 1.141 186 T HN 1.581 nan 8.240 nan 0.000 0.500 187 G N 1.365 110.155 108.800 -0.016 0.000 2.195 187 G HA2 -0.194 3.774 3.960 0.013 0.000 0.246 187 G HA3 -0.194 3.774 3.960 0.013 0.000 0.246 187 G C -0.103 174.793 174.900 -0.006 0.000 0.984 187 G CA 0.036 45.129 45.100 -0.012 0.000 0.633 187 G HN 0.788 nan 8.290 nan 0.000 0.525 188 L N 1.757 122.980 121.223 0.000 0.000 2.455 188 L HA 0.553 4.901 4.340 0.013 0.000 0.272 188 L C 0.631 177.501 176.870 -0.000 0.000 1.174 188 L CA 0.091 54.940 54.840 0.014 0.000 0.869 188 L CB 0.574 42.661 42.059 0.048 0.000 1.130 188 L HN 0.375 nan 8.230 nan 0.000 0.474 189 Q N 5.692 125.488 119.800 -0.005 0.000 2.261 189 Q HA 0.549 4.897 4.340 0.013 0.000 0.252 189 Q C -1.082 174.892 176.000 -0.043 0.000 0.915 189 Q CA 0.004 55.792 55.803 -0.025 0.000 0.915 189 Q CB 1.623 30.348 28.738 -0.023 0.000 1.204 189 Q HN 0.596 nan 8.270 nan 0.000 0.421 190 I N 3.120 123.650 120.570 -0.067 0.000 2.499 190 I HA 0.275 4.452 4.170 0.013 0.000 0.288 190 I C -1.179 174.868 176.117 -0.116 0.000 1.048 190 I CA -0.868 60.370 61.300 -0.103 0.000 1.062 190 I CB 1.426 39.356 38.000 -0.117 0.000 1.238 190 I HN 0.320 nan 8.210 nan 0.000 0.426 191 L N 6.170 127.301 121.223 -0.154 0.000 2.322 191 L HA 0.570 4.917 4.340 0.013 0.000 0.279 191 L C 0.064 176.841 176.870 -0.155 0.000 1.036 191 L CA -0.178 54.574 54.840 -0.146 0.000 0.807 191 L CB 1.485 43.430 42.059 -0.190 0.000 1.226 191 L HN 0.769 nan 8.230 nan 0.000 0.433 192 C N 0.534 119.765 119.300 -0.116 0.000 2.630 192 C HA 1.009 5.477 4.460 0.013 0.000 0.346 192 C C 0.227 175.166 174.990 -0.085 0.000 1.245 192 C CA -0.846 58.103 59.018 -0.114 0.000 1.804 192 C CB 1.084 28.769 27.740 -0.092 0.000 2.279 192 C HN 0.965 nan 8.230 nan 0.000 0.498 193 A N 0.382 123.155 122.820 -0.079 0.000 2.288 193 A HA 0.867 5.194 4.320 0.013 0.000 0.328 193 A C -0.165 177.410 177.584 -0.014 0.000 1.123 193 A CA -0.251 51.759 52.037 -0.045 0.000 0.861 193 A CB 1.139 20.107 19.000 -0.054 0.000 1.272 193 A HN 1.397 nan 8.150 nan 0.000 0.490 194 T N -0.923 113.642 114.554 0.018 0.000 2.879 194 T HA 0.675 5.033 4.350 0.013 0.000 0.290 194 T C -0.297 174.468 174.700 0.107 0.000 0.993 194 T CA 0.514 62.651 62.100 0.060 0.000 0.975 194 T CB 0.779 69.681 68.868 0.057 0.000 0.981 194 T HN 2.367 nan 8.240 nan 0.000 0.439 195 G N 2.974 111.885 108.800 0.185 0.000 2.352 195 G HA2 0.399 4.367 3.960 0.013 0.000 0.302 195 G HA3 0.399 4.367 3.960 0.013 0.000 0.302 195 G C -2.234 172.856 174.900 0.317 0.000 1.370 195 G CA -0.832 44.434 45.100 0.276 0.000 0.918 195 G HN 0.581 nan 8.290 nan 0.000 0.610 196 F N -0.554 119.350 119.950 -0.076 0.000 2.556 196 F HA 0.801 5.335 4.527 0.012 0.000 0.327 196 F C 0.311 176.101 175.800 -0.016 0.000 1.059 196 F CA -0.884 57.045 58.000 -0.118 0.000 0.953 196 F CB 1.631 40.395 39.000 -0.394 0.000 1.227 196 F HN 0.615 nan 8.300 nan 0.000 0.478 197 W N 2.726 124.050 121.300 0.039 0.000 1.966 197 W HA 0.245 4.912 4.660 0.013 0.000 0.367 197 W C -0.229 176.382 176.519 0.153 0.000 1.451 197 W CA -1.323 56.078 57.345 0.094 0.000 1.538 197 W CB 0.014 29.541 29.460 0.112 0.000 1.251 197 W HN 0.504 nan 8.180 nan 0.000 0.671 198 Y N 0.275 120.460 120.300 -0.192 0.000 2.330 198 Y HA 0.109 4.667 4.550 0.014 0.000 0.341 198 Y C 1.513 177.384 175.900 -0.049 0.000 1.278 198 Y CA 0.006 58.026 58.100 -0.133 0.000 1.453 198 Y CB 0.317 38.606 38.460 -0.283 0.000 1.342 198 Y HN 0.677 nan 8.280 nan 0.000 0.590 199 E N 1.638 121.825 120.200 -0.022 0.000 2.160 199 E HA -0.145 4.212 4.350 0.013 0.000 0.195 199 E C 2.162 178.494 176.600 -0.447 0.000 0.991 199 E CA 1.293 57.572 56.400 -0.202 0.000 0.810 199 E CB -0.500 29.182 29.700 -0.030 0.000 0.742 199 E HN 1.118 nan 8.360 nan 0.000 0.466 200 G N 0.360 108.729 108.800 -0.720 0.000 2.442 200 G HA2 -0.256 3.711 3.960 0.013 0.000 0.219 200 G HA3 -0.256 3.711 3.960 0.013 0.000 0.219 200 G C 1.148 175.633 174.900 -0.691 0.000 1.141 200 G CA 1.055 45.765 45.100 -0.649 0.000 0.763 200 G HN 0.322 nan 8.290 nan 0.000 0.554 201 E N -0.837 118.715 120.200 -1.079 0.000 2.676 201 E HA 0.218 4.576 4.350 0.013 0.000 0.225 201 E C 1.329 177.846 176.600 -0.137 0.000 0.944 201 E CA -0.164 55.935 56.400 -0.502 0.000 1.156 201 E CB 1.049 30.490 29.700 -0.431 0.000 1.117 201 E HN 0.299 nan 8.360 nan 0.000 0.523 202 G N 1.097 109.786 108.800 -0.185 0.000 2.621 202 G HA2 0.379 4.346 3.960 0.013 0.000 0.271 202 G HA3 0.379 4.346 3.960 0.013 0.000 0.271 202 G C -0.131 174.850 174.900 0.134 0.000 1.236 202 G CA -0.192 45.013 45.100 0.175 0.000 0.958 202 G HN 0.151 nan 8.290 nan 0.000 0.512 203 A N -0.058 122.893 122.820 0.218 0.000 2.923 203 A HA 0.472 4.800 4.320 0.013 0.000 0.306 203 A C 1.399 179.178 177.584 0.324 0.000 1.542 203 A CA 0.355 52.511 52.037 0.199 0.000 1.225 203 A CB -0.378 18.724 19.000 0.169 0.000 1.147 203 A HN 0.975 nan 8.150 nan 0.000 0.542 204 T N -1.655 112.984 114.554 0.143 0.000 3.081 204 T HA -0.068 4.289 4.350 0.013 0.000 0.255 204 T C 1.573 176.355 174.700 0.136 0.000 1.113 204 T CA 1.507 63.626 62.100 0.031 0.000 1.082 204 T CB -0.389 68.141 68.868 -0.563 0.000 0.939 204 T HN 0.359 nan 8.240 nan 0.000 0.506 205 T N 1.054 115.692 114.554 0.140 0.000 2.720 205 T HA -0.112 4.245 4.350 0.013 0.000 0.268 205 T C 1.336 176.179 174.700 0.237 0.000 1.037 205 T CA 1.687 63.872 62.100 0.141 0.000 1.144 205 T CB -0.658 68.261 68.868 0.084 0.000 0.864 205 T HN 0.538 nan 8.240 nan 0.000 0.444 206 Y N 0.886 121.275 120.300 0.147 0.000 2.070 206 Y HA -0.140 4.418 4.550 0.012 0.000 0.280 206 Y C 1.925 177.876 175.900 0.084 0.000 1.148 206 Y CA 1.204 59.353 58.100 0.082 0.000 1.125 206 Y CB -0.659 37.793 38.460 -0.013 0.000 0.975 206 Y HN 0.225 nan 8.280 nan 0.000 0.492 207 F N 0.210 120.351 119.950 0.317 0.000 2.407 207 F HA -0.077 4.458 4.527 0.013 0.000 0.299 207 F C 2.218 178.126 175.800 0.180 0.000 1.097 207 F CA 0.897 58.978 58.000 0.135 0.000 1.422 207 F CB -0.098 39.010 39.000 0.179 0.000 1.067 207 F HN -0.021 nan 8.300 nan 0.000 0.539 208 K N -0.445 120.221 120.400 0.444 0.000 2.097 208 K HA -0.189 4.138 4.320 0.013 0.000 0.205 208 K C 1.920 178.646 176.600 0.209 0.000 1.050 208 K CA 1.354 57.830 56.287 0.315 0.000 0.938 208 K CB -0.367 32.261 32.500 0.213 0.000 0.718 208 K HN 0.213 nan 8.250 nan 0.000 0.442 209 F N 2.004 121.961 119.950 0.011 0.000 2.113 209 F HA -0.114 4.421 4.527 0.012 0.000 0.297 209 F C 2.265 178.008 175.800 -0.096 0.000 1.103 209 F CA 1.247 59.214 58.000 -0.054 0.000 1.248 209 F CB -0.119 38.824 39.000 -0.095 0.000 0.999 209 F HN -0.204 nan 8.300 nan 0.000 0.475 210 R N 0.854 121.190 120.500 -0.272 0.000 2.091 210 R HA -0.109 4.239 4.340 0.013 0.000 0.238 210 R C 2.346 178.516 176.300 -0.217 0.000 1.136 210 R CA 1.681 57.563 56.100 -0.365 0.000 0.959 210 R CB -1.259 28.878 30.300 -0.272 0.000 0.856 210 R HN 0.387 nan 8.270 nan 0.000 0.437 211 A N -0.590 122.189 122.820 -0.067 0.000 2.014 211 A HA -0.107 4.221 4.320 0.013 0.000 0.218 211 A C 2.060 179.599 177.584 -0.076 0.000 1.163 211 A CA 1.587 53.598 52.037 -0.043 0.000 0.652 211 A CB -0.644 18.376 19.000 0.034 0.000 0.808 211 A HN 0.498 nan 8.150 nan 0.000 0.449 212 S N -0.193 115.447 115.700 -0.101 0.000 2.423 212 S HA -0.002 4.476 4.470 0.013 0.000 0.231 212 S C 1.580 176.087 174.600 -0.154 0.000 1.014 212 S CA 1.299 59.445 58.200 -0.090 0.000 0.965 212 S CB -0.468 62.707 63.200 -0.042 0.000 0.785 212 S HN 0.449 nan 8.310 nan 0.000 0.495 213 L N 0.528 121.588 121.223 -0.272 0.000 2.554 213 L HA 0.463 4.811 4.340 0.013 0.000 0.225 213 L C 1.360 178.127 176.870 -0.172 0.000 1.104 213 L CA 0.207 54.891 54.840 -0.261 0.000 0.866 213 L CB -0.030 41.771 42.059 -0.431 0.000 1.047 213 L HN 0.597 nan 8.230 nan 0.000 0.468 214 G N -1.211 107.502 108.800 -0.144 0.000 2.364 214 G HA2 -0.011 3.956 3.960 0.013 0.000 0.286 214 G HA3 -0.011 3.956 3.960 0.013 0.000 0.286 214 G C -1.719 173.131 174.900 -0.082 0.000 1.241 214 G CA -0.527 44.513 45.100 -0.100 0.000 0.887 214 G HN -0.175 nan 8.290 nan 0.000 0.484 215 D N 1.186 121.545 120.400 -0.069 0.000 2.508 215 D HA 0.508 5.155 4.640 0.013 0.000 0.224 215 D C 1.508 177.765 176.300 -0.071 0.000 1.171 215 D CA 0.556 54.516 54.000 -0.068 0.000 1.006 215 D CB 0.614 41.380 40.800 -0.057 0.000 1.073 215 D HN 0.615 nan 8.370 nan 0.000 0.513 216 A N 3.353 126.122 122.820 -0.086 0.000 1.969 216 A HA -0.171 4.157 4.320 0.013 0.000 0.218 216 A C 1.979 179.425 177.584 -0.229 0.000 1.169 216 A CA 1.288 53.267 52.037 -0.097 0.000 0.635 216 A CB -0.369 18.588 19.000 -0.072 0.000 0.810 216 A HN 0.633 nan 8.150 nan 0.000 0.445 217 E N 0.135 120.203 120.200 -0.220 0.000 2.070 217 E HA -0.190 4.167 4.350 0.013 0.000 0.197 217 E C 2.011 178.517 176.600 -0.158 0.000 1.004 217 E CA 1.622 57.873 56.400 -0.248 0.000 0.805 217 E CB -0.158 29.437 29.700 -0.175 0.000 0.744 217 E HN 0.528 nan 8.360 nan 0.000 0.451 218 S N 0.416 116.066 115.700 -0.084 0.000 2.402 218 S HA -0.126 4.352 4.470 0.013 0.000 0.229 218 S C 1.648 176.298 174.600 0.083 0.000 1.021 218 S CA 1.075 59.287 58.200 0.020 0.000 0.974 218 S CB -0.162 63.034 63.200 -0.007 0.000 0.800 218 S HN 0.332 nan 8.310 nan 0.000 0.484 219 E N 0.718 120.924 120.200 0.009 0.000 2.106 219 E HA -0.036 4.321 4.350 0.013 0.000 0.192 219 E C 1.857 178.455 176.600 -0.003 0.000 0.984 219 E CA 0.829 57.265 56.400 0.060 0.000 0.806 219 E CB -0.183 29.604 29.700 0.145 0.000 0.750 219 E HN 0.495 nan 8.360 nan 0.000 0.458 220 I N 0.438 120.867 120.570 -0.235 0.000 2.353 220 I HA -0.250 3.928 4.170 0.013 0.000 0.248 220 I C 2.459 178.482 176.117 -0.157 0.000 1.119 220 I CA 0.876 61.922 61.300 -0.424 0.000 1.417 220 I CB -0.253 37.203 38.000 -0.906 0.000 1.078 220 I HN 0.143 nan 8.210 nan 0.000 0.421 221 Y N 2.105 122.294 120.300 -0.186 0.000 2.145 221 Y HA -0.305 4.253 4.550 0.012 0.000 0.286 221 Y C 2.395 178.266 175.900 -0.047 0.000 1.145 221 Y CA 1.936 59.975 58.100 -0.102 0.000 1.148 221 Y CB -0.274 38.131 38.460 -0.092 0.000 0.981 221 Y HN 0.063 nan 8.280 nan 0.000 0.507 222 E N 0.379 120.456 120.200 -0.205 0.000 2.077 222 E HA -0.238 4.119 4.350 0.013 0.000 0.193 222 E C 2.441 178.942 176.600 -0.165 0.000 0.989 222 E CA 1.740 57.990 56.400 -0.249 0.000 0.800 222 E CB -0.435 29.253 29.700 -0.021 0.000 0.746 222 E HN 0.672 nan 8.360 nan 0.000 0.452 223 M N -0.679 118.888 119.600 -0.055 0.000 2.067 223 M HA -0.210 4.278 4.480 0.013 0.000 0.260 223 M C 2.046 178.333 176.300 -0.021 0.000 1.069 223 M CA 1.682 56.996 55.300 0.024 0.000 1.117 223 M CB -0.112 32.569 32.600 0.136 0.000 1.334 223 M HN 0.168 nan 8.290 nan 0.000 0.407 224 M N -0.602 118.966 119.600 -0.053 0.000 2.080 224 M HA -0.245 4.242 4.480 0.013 0.000 0.260 224 M C 2.425 178.658 176.300 -0.112 0.000 1.068 224 M CA 1.865 57.135 55.300 -0.049 0.000 1.109 224 M CB -0.664 31.913 32.600 -0.038 0.000 1.342 224 M HN 0.337 nan 8.290 nan 0.000 0.405 225 R N -0.265 120.085 120.500 -0.251 0.000 2.081 225 R HA -0.121 4.227 4.340 0.013 0.000 0.235 225 R C 1.983 178.191 176.300 -0.152 0.000 1.131 225 R CA 1.948 57.891 56.100 -0.261 0.000 0.960 225 R CB -0.289 29.698 30.300 -0.522 0.000 0.856 225 R HN 0.345 nan 8.270 nan 0.000 0.436 226 T N 0.740 115.214 114.554 -0.133 0.000 2.777 226 T HA -0.101 4.257 4.350 0.013 0.000 0.266 226 T C 1.443 176.119 174.700 -0.040 0.000 1.040 226 T CA 1.356 63.414 62.100 -0.069 0.000 1.141 226 T CB -0.099 68.744 68.868 -0.042 0.000 0.868 226 T HN 0.417 nan 8.240 nan 0.000 0.444 227 E N 0.375 120.558 120.200 -0.029 0.000 2.204 227 E HA -0.058 4.299 4.350 0.013 0.000 0.194 227 E C 2.211 178.799 176.600 -0.020 0.000 0.989 227 E CA 0.702 57.096 56.400 -0.011 0.000 0.824 227 E CB -0.058 29.649 29.700 0.013 0.000 0.756 227 E HN 0.280 nan 8.360 nan 0.000 0.477 228 V N 0.845 120.740 119.914 -0.032 0.000 2.535 228 V HA -0.146 3.982 4.120 0.013 0.000 0.246 228 V C 2.525 178.599 176.094 -0.034 0.000 1.045 228 V CA 2.017 64.298 62.300 -0.031 0.000 1.058 228 V CB -0.055 31.747 31.823 -0.035 0.000 0.689 228 V HN 0.446 nan 8.190 nan 0.000 0.461 229 T N -3.176 111.354 114.554 -0.039 0.000 3.040 229 T HA 0.094 4.452 4.350 0.013 0.000 0.252 229 T C 1.427 176.113 174.700 -0.024 0.000 1.064 229 T CA 0.851 62.932 62.100 -0.032 0.000 1.110 229 T CB 0.295 69.142 68.868 -0.034 0.000 0.921 229 T HN 0.508 nan 8.240 nan 0.000 0.480 230 E N 0.472 120.657 120.200 -0.024 0.000 2.279 230 E HA 0.529 4.887 4.350 0.013 0.000 0.199 230 E C 0.840 177.432 176.600 -0.012 0.000 0.893 230 E CA 0.154 56.544 56.400 -0.016 0.000 0.978 230 E CB 1.031 30.722 29.700 -0.015 0.000 0.964 230 E HN 0.581 nan 8.360 nan 0.000 0.486 231 G N 0.575 109.368 108.800 -0.012 0.000 2.339 231 G HA2 0.258 4.226 3.960 0.013 0.000 0.302 231 G HA3 0.258 4.226 3.960 0.013 0.000 0.302 231 G C -1.707 173.192 174.900 -0.002 0.000 1.425 231 G CA -1.036 44.059 45.100 -0.008 0.000 0.899 231 G HN 0.021 nan 8.290 nan 0.000 0.619 232 I N 1.241 121.810 120.570 -0.001 0.000 2.359 232 I HA 0.496 4.674 4.170 0.013 0.000 0.294 232 I C 1.286 177.406 176.117 0.006 0.000 0.987 232 I CA 0.394 61.697 61.300 0.005 0.000 1.225 232 I CB 1.746 39.746 38.000 -0.000 0.000 1.366 232 I HN 1.771 nan 8.210 nan 0.000 0.466 233 A N 4.927 127.755 122.820 0.012 0.000 2.704 233 A HA -0.159 4.169 4.320 0.013 0.000 0.299 233 A C 1.480 179.068 177.584 0.007 0.000 1.507 233 A CA 0.896 52.939 52.037 0.010 0.000 0.776 233 A CB -2.013 16.989 19.000 0.003 0.000 1.027 233 A HN 1.822 nan 8.150 nan 0.000 0.475 234 G N -2.356 106.448 108.800 0.007 0.000 2.180 234 G HA2 -0.246 3.722 3.960 0.013 0.000 0.263 234 G HA3 -0.246 3.722 3.960 0.013 0.000 0.263 234 G C 1.449 176.351 174.900 0.003 0.000 0.989 234 G CA 1.864 46.967 45.100 0.005 0.000 0.692 234 G HN 2.420 nan 8.290 nan 0.000 0.526 235 T N -3.193 111.362 114.554 0.002 0.000 3.067 235 T HA 0.409 4.766 4.350 0.013 0.000 0.257 235 T C 2.506 177.205 174.700 -0.002 0.000 1.105 235 T CA 1.642 63.742 62.100 0.001 0.000 1.104 235 T CB 0.212 69.081 68.868 0.001 0.000 0.925 235 T HN 2.143 nan 8.240 nan 0.000 0.498 236 G N 1.470 110.268 108.800 -0.003 0.000 2.199 236 G HA2 -0.222 3.746 3.960 0.013 0.000 0.254 236 G HA3 -0.222 3.746 3.960 0.013 0.000 0.254 236 G C 0.065 174.960 174.900 -0.009 0.000 0.982 236 G CA 0.092 45.188 45.100 -0.005 0.000 0.632 236 G HN 0.659 nan 8.290 nan 0.000 0.529 237 I N 2.052 122.616 120.570 -0.010 0.000 2.396 237 I HA 0.328 4.505 4.170 0.013 0.000 0.289 237 I C 1.089 177.196 176.117 -0.017 0.000 1.056 237 I CA -0.352 60.938 61.300 -0.015 0.000 1.365 237 I CB 0.619 38.609 38.000 -0.017 0.000 1.407 237 I HN 0.063 nan 8.210 nan 0.000 0.509 238 R N 4.597 125.085 120.500 -0.020 0.000 2.536 238 R HA 0.715 5.062 4.340 0.013 0.000 0.279 238 R C -0.309 175.975 176.300 -0.026 0.000 1.001 238 R CA -0.889 55.199 56.100 -0.021 0.000 1.027 238 R CB 1.522 31.809 30.300 -0.022 0.000 1.096 238 R HN 0.685 nan 8.270 nan 0.000 0.502 239 A N 0.551 123.358 122.820 -0.022 0.000 2.363 239 A HA 0.385 4.713 4.320 0.013 0.000 0.270 239 A C 1.006 178.577 177.584 -0.022 0.000 1.121 239 A CA -0.178 51.844 52.037 -0.025 0.000 0.800 239 A CB 0.723 19.715 19.000 -0.014 0.000 1.052 239 A HN 0.918 nan 8.150 nan 0.000 0.493 240 G N 0.580 109.365 108.800 -0.025 0.000 3.088 240 G HA2 0.410 4.377 3.960 0.013 0.000 0.217 240 G HA3 0.410 4.377 3.960 0.013 0.000 0.217 240 G C 0.294 175.218 174.900 0.041 0.000 1.159 240 G CA 0.906 46.003 45.100 -0.005 0.000 0.760 240 G HN 1.728 nan 8.290 nan 0.000 0.550 241 V N -2.756 117.175 119.914 0.029 0.000 3.216 241 V HA 0.693 4.821 4.120 0.013 0.000 0.302 241 V C -0.701 175.413 176.094 0.033 0.000 1.286 241 V CA -1.527 60.815 62.300 0.069 0.000 1.048 241 V CB 1.828 33.724 31.823 0.122 0.000 1.081 241 V HN -0.044 nan 8.190 nan 0.000 0.442 245 A N 0.969 123.933 122.820 0.240 0.000 2.566 245 A HA 0.881 5.208 4.320 0.013 0.000 0.297 245 A C -0.983 176.883 177.584 0.469 0.000 1.059 245 A CA -0.118 52.148 52.037 0.382 0.000 0.691 245 A CB 2.055 21.252 19.000 0.328 0.000 1.282 245 A HN 0.702 nan 8.150 nan 0.000 0.401 246 S N 0.557 116.511 115.700 0.424 0.000 2.632 246 S HA 0.865 5.342 4.470 0.013 0.000 0.289 246 S C 0.041 174.751 174.600 0.183 0.000 1.115 246 S CA -0.485 57.901 58.200 0.310 0.000 0.889 246 S CB 1.526 64.841 63.200 0.193 0.000 1.116 246 S HN 0.913 nan 8.310 nan 0.000 0.486 247 S N 0.547 116.375 115.700 0.212 0.000 2.655 247 S HA 0.364 4.842 4.470 0.013 0.000 0.265 247 S C 1.337 175.975 174.600 0.062 0.000 1.240 247 S CA -0.857 57.461 58.200 0.196 0.000 0.986 247 S CB 0.627 63.971 63.200 0.241 0.000 0.985 247 S HN 0.758 nan 8.310 nan 0.000 0.562 248 R N 0.742 121.267 120.500 0.043 0.000 2.066 248 R HA -0.094 4.254 4.340 0.013 0.000 0.232 248 R C 0.224 176.530 176.300 0.011 0.000 1.131 248 R CA 1.577 57.678 56.100 0.003 0.000 0.955 248 R CB -0.460 29.836 30.300 -0.006 0.000 0.851 248 R HN 0.595 nan 8.270 nan 0.000 0.432 249 D N -0.461 119.953 120.400 0.023 0.000 2.349 249 D HA 0.199 4.846 4.640 0.013 0.000 0.215 249 D C -0.062 176.246 176.300 0.014 0.000 1.016 249 D CA 0.624 54.633 54.000 0.015 0.000 0.870 249 D CB 0.979 41.788 40.800 0.015 0.000 0.917 249 D HN 0.319 nan 8.370 nan 0.000 0.524 250 A N -0.167 122.665 122.820 0.019 0.000 2.549 250 A HA 0.424 4.752 4.320 0.013 0.000 0.291 250 A C -1.541 176.042 177.584 -0.002 0.000 1.034 250 A CA -0.769 51.268 52.037 0.001 0.000 0.655 250 A CB 0.263 19.265 19.000 0.004 0.000 1.299 250 A HN 0.005 nan 8.150 nan 0.000 0.427 251 I N 2.848 123.381 120.570 -0.061 0.000 2.281 251 I HA 0.263 4.440 4.170 0.013 0.000 0.293 251 I C 1.297 177.385 176.117 -0.049 0.000 1.085 251 I CA -0.078 61.151 61.300 -0.118 0.000 1.257 251 I CB 0.927 38.709 38.000 -0.364 0.000 1.430 251 I HN 0.793 nan 8.210 nan 0.000 0.489 252 T N 3.459 118.042 114.554 0.047 0.000 2.795 252 T HA 0.132 4.489 4.350 0.013 0.000 0.314 252 T C -1.706 173.055 174.700 0.101 0.000 1.069 252 T CA -1.168 60.984 62.100 0.087 0.000 1.071 252 T CB 0.838 69.796 68.868 0.149 0.000 0.988 252 T HN 0.258 nan 8.240 nan 0.000 0.543 253 P HA -0.089 nan 4.420 nan 0.000 0.215 253 P C 1.218 178.618 177.300 0.167 0.000 1.153 253 P CA 1.008 64.167 63.100 0.099 0.000 0.853 253 P CB -0.226 31.528 31.700 0.089 0.000 0.788 254 Y N 1.142 121.511 120.300 0.116 0.000 2.145 254 Y HA -0.223 4.334 4.550 0.012 0.000 0.286 254 Y C 2.096 178.192 175.900 0.326 0.000 1.145 254 Y CA 1.753 59.972 58.100 0.198 0.000 1.148 254 Y CB -0.697 37.881 38.460 0.196 0.000 0.981 254 Y HN -0.030 nan 8.280 nan 0.000 0.507 255 E N -0.136 120.264 120.200 0.334 0.000 2.077 255 E HA -0.247 4.111 4.350 0.013 0.000 0.193 255 E C 2.172 178.983 176.600 0.353 0.000 0.989 255 E CA 1.447 58.050 56.400 0.337 0.000 0.800 255 E CB -0.169 29.713 29.700 0.304 0.000 0.746 255 E HN 0.630 nan 8.360 nan 0.000 0.452 256 Q N 0.244 120.129 119.800 0.143 0.000 2.234 256 Q HA -0.179 4.168 4.340 0.013 0.000 0.206 256 Q C 2.320 178.381 176.000 0.103 0.000 0.980 256 Q CA 0.892 56.745 55.803 0.083 0.000 0.869 256 Q CB -0.166 28.564 28.738 -0.013 0.000 0.912 256 Q HN 0.387 nan 8.270 nan 0.000 0.436 257 L N -0.591 120.631 121.223 -0.002 0.000 2.046 257 L HA -0.189 4.158 4.340 0.013 0.000 0.208 257 L C 2.130 178.819 176.870 -0.302 0.000 1.077 257 L CA 1.239 55.946 54.840 -0.221 0.000 0.747 257 L CB -0.463 41.322 42.059 -0.457 0.000 0.896 257 L HN 0.138 nan 8.230 nan 0.000 0.432 258 F N -1.231 118.660 119.950 -0.099 0.000 2.206 258 F HA -0.134 4.401 4.527 0.012 0.000 0.298 258 F C 2.186 177.993 175.800 0.011 0.000 1.090 258 F CA 1.078 59.028 58.000 -0.083 0.000 1.323 258 F CB -0.675 38.273 39.000 -0.086 0.000 1.028 258 F HN -0.128 nan 8.300 nan 0.000 0.492 259 F N 0.543 120.559 119.950 0.111 0.000 2.134 259 F HA -0.147 4.387 4.527 0.012 0.000 0.299 259 F C 2.469 178.280 175.800 0.019 0.000 1.097 259 F CA 1.405 59.446 58.000 0.068 0.000 1.264 259 F CB -0.660 38.373 39.000 0.055 0.000 1.001 259 F HN -0.205 nan 8.300 nan 0.000 0.479 260 R N -0.256 120.347 120.500 0.172 0.000 2.066 260 R HA -0.106 4.242 4.340 0.013 0.000 0.232 260 R C 2.438 178.748 176.300 0.018 0.000 1.131 260 R CA 1.208 57.343 56.100 0.059 0.000 0.955 260 R CB -0.840 29.460 30.300 -0.000 0.000 0.851 260 R HN 0.272 nan 8.270 nan 0.000 0.432 261 A N 1.252 124.063 122.820 -0.015 0.000 1.908 261 A HA -0.143 4.184 4.320 0.013 0.000 0.218 261 A C 2.357 179.995 177.584 0.090 0.000 1.181 261 A CA 1.776 53.827 52.037 0.024 0.000 0.627 261 A CB -0.628 18.329 19.000 -0.070 0.000 0.818 261 A HN 0.416 nan 8.150 nan 0.000 0.445 262 A N -0.128 122.718 122.820 0.044 0.000 1.877 262 A HA 0.168 4.496 4.320 0.013 0.000 0.216 262 A C 2.528 180.137 177.584 0.042 0.000 1.186 262 A CA 2.088 54.142 52.037 0.029 0.000 0.620 262 A CB -1.096 17.878 19.000 -0.042 0.000 0.822 262 A HN 1.107 nan 8.150 nan 0.000 0.443 263 A N -0.329 122.516 122.820 0.042 0.000 1.908 263 A HA -0.212 4.115 4.320 0.013 0.000 0.218 263 A C 2.272 179.885 177.584 0.048 0.000 1.181 263 A CA 1.682 53.744 52.037 0.042 0.000 0.627 263 A CB -0.507 18.521 19.000 0.048 0.000 0.818 263 A HN 0.541 nan 8.150 nan 0.000 0.445 264 R N -0.866 119.668 120.500 0.058 0.000 2.073 264 R HA -0.084 4.263 4.340 0.013 0.000 0.234 264 R C 2.059 178.467 176.300 0.180 0.000 1.134 264 R CA 1.565 57.706 56.100 0.067 0.000 0.952 264 R CB -0.516 29.768 30.300 -0.027 0.000 0.850 264 R HN 0.418 nan 8.270 nan 0.000 0.433 265 V N 0.993 121.041 119.914 0.224 0.000 2.515 265 V HA -0.211 3.916 4.120 0.013 0.000 0.250 265 V C 2.505 178.647 176.094 0.080 0.000 1.058 265 V CA 1.446 63.839 62.300 0.156 0.000 1.064 265 V CB -0.437 31.419 31.823 0.056 0.000 0.675 265 V HN 0.328 nan 8.190 nan 0.000 0.461 266 Q N 0.554 120.390 119.800 0.060 0.000 2.050 266 Q HA -0.187 4.161 4.340 0.013 0.000 0.202 266 Q C 2.469 178.493 176.000 0.041 0.000 0.980 266 Q CA 1.738 57.562 55.803 0.036 0.000 0.840 266 Q CB -0.147 28.606 28.738 0.024 0.000 0.898 266 Q HN 0.574 nan 8.270 nan 0.000 0.424 267 R N 0.102 120.630 120.500 0.046 0.000 2.096 267 R HA -0.128 4.220 4.340 0.013 0.000 0.235 267 R C 2.167 178.496 176.300 0.047 0.000 1.127 267 R CA 1.560 57.685 56.100 0.040 0.000 0.968 267 R CB -0.065 30.254 30.300 0.032 0.000 0.861 267 R HN 0.385 nan 8.270 nan 0.000 0.440 268 E N -0.773 119.467 120.200 0.066 0.000 2.216 268 E HA -0.084 4.273 4.350 0.013 0.000 0.192 268 E C 1.535 178.165 176.600 0.050 0.000 0.988 268 E CA 1.542 57.983 56.400 0.068 0.000 0.834 268 E CB 0.290 30.056 29.700 0.110 0.000 0.772 268 E HN 0.436 nan 8.360 nan 0.000 0.479 269 T N -4.649 109.929 114.554 0.040 0.000 2.958 269 T HA 0.322 4.680 4.350 0.013 0.000 0.256 269 T C 1.573 176.280 174.700 0.011 0.000 0.983 269 T CA 0.395 62.506 62.100 0.019 0.000 0.924 269 T CB 0.987 69.855 68.868 -0.001 0.000 1.136 269 T HN 0.214 nan 8.240 nan 0.000 0.506 270 G N 1.169 109.983 108.800 0.024 0.000 2.179 270 G HA2 -0.255 3.713 3.960 0.013 0.000 0.260 270 G HA3 -0.255 3.713 3.960 0.013 0.000 0.260 270 G C 0.280 175.180 174.900 -0.001 0.000 0.977 270 G CA 0.095 45.214 45.100 0.031 0.000 0.641 270 G HN 0.986 nan 8.290 nan 0.000 0.533 271 V N 2.519 122.424 119.914 -0.016 0.000 2.814 271 V HA 0.406 4.533 4.120 0.013 0.000 0.307 271 V C -1.141 174.951 176.094 -0.003 0.000 1.089 271 V CA -0.477 61.812 62.300 -0.018 0.000 1.212 271 V CB 0.921 32.737 31.823 -0.012 0.000 0.912 271 V HN 0.218 nan 8.190 nan 0.000 0.497 272 P HA 0.374 nan 4.420 nan 0.000 0.274 272 P C -0.856 176.454 177.300 0.017 0.000 1.237 272 P CA 0.002 63.094 63.100 -0.014 0.000 0.793 272 P CB 0.542 32.223 31.700 -0.032 0.000 0.977 273 I N 1.970 122.536 120.570 -0.007 0.000 2.498 273 I HA 0.443 4.620 4.170 0.013 0.000 0.290 273 I C 0.067 176.195 176.117 0.019 0.000 1.032 273 I CA -0.887 60.411 61.300 -0.003 0.000 1.073 273 I CB 1.393 39.368 38.000 -0.042 0.000 1.251 273 I HN 0.245 nan 8.210 nan 0.000 0.426 274 I N 2.672 123.273 120.570 0.051 0.000 2.646 274 I HA 0.812 4.990 4.170 0.013 0.000 0.299 274 I C -0.276 175.880 176.117 0.066 0.000 1.036 274 I CA -0.300 61.055 61.300 0.091 0.000 1.074 274 I CB 2.309 40.410 38.000 0.168 0.000 1.258 274 I HN 0.574 nan 8.210 nan 0.000 0.430 275 T N 0.422 115.022 114.554 0.076 0.000 2.907 275 T HA 0.508 4.866 4.350 0.013 0.000 0.290 275 T C -1.076 173.661 174.700 0.062 0.000 1.066 275 T CA -0.602 61.549 62.100 0.084 0.000 1.012 275 T CB 1.552 70.463 68.868 0.071 0.000 1.184 275 T HN 0.935 nan 8.240 nan 0.000 0.522 276 H N 0.286 119.364 119.070 0.013 0.000 2.489 276 H HA 0.637 5.201 4.556 0.014 0.000 0.343 276 H C -0.418 174.915 175.328 0.008 0.000 1.086 276 H CA -0.476 55.512 56.048 -0.101 0.000 1.198 276 H CB 1.465 31.410 29.762 0.304 0.000 1.490 276 H HN 0.956 nan 8.280 nan 0.000 0.504 277 T N 2.195 116.578 114.554 -0.284 0.000 2.829 277 T HA 0.235 4.592 4.350 0.013 0.000 0.280 277 T C -0.176 174.275 174.700 -0.414 0.000 0.999 277 T CA -1.135 60.876 62.100 -0.149 0.000 0.983 277 T CB 1.797 70.643 68.868 -0.036 0.000 0.968 277 T HN 0.600 nan 8.240 nan 0.000 0.446 278 Q N 1.469 121.100 119.800 -0.282 0.000 2.274 278 Q HA 0.283 4.630 4.340 0.013 0.000 0.256 278 Q C -0.064 175.830 176.000 -0.178 0.000 0.927 278 Q CA 0.202 55.830 55.803 -0.291 0.000 0.939 278 Q CB 0.261 28.835 28.738 -0.273 0.000 1.201 278 Q HN 0.842 nan 8.270 nan 0.000 0.426 279 E N 3.225 123.320 120.200 -0.176 0.000 2.328 279 E HA -0.282 4.076 4.350 0.013 0.000 0.233 279 E C 0.265 176.765 176.600 -0.167 0.000 1.219 279 E CA 0.517 56.831 56.400 -0.143 0.000 0.717 279 E CB -1.819 27.820 29.700 -0.100 0.000 1.210 279 E HN 1.116 nan 8.360 nan 0.000 0.381 280 G N -0.213 108.474 108.800 -0.188 0.000 2.221 280 G HA2 -0.338 3.630 3.960 0.013 0.000 0.265 280 G HA3 -0.338 3.630 3.960 0.013 0.000 0.265 280 G C -0.021 174.663 174.900 -0.360 0.000 1.041 280 G CA 0.753 45.679 45.100 -0.291 0.000 0.807 280 G HN 0.262 nan 8.290 nan 0.000 0.502 281 Q N -1.354 118.375 119.800 -0.119 0.000 2.451 281 Q HA 0.591 4.939 4.340 0.013 0.000 0.281 281 Q C 0.721 176.796 176.000 0.125 0.000 1.099 281 Q CA -0.641 55.168 55.803 0.010 0.000 0.806 281 Q CB 1.486 30.206 28.738 -0.029 0.000 1.419 281 Q HN 0.322 nan 8.270 nan 0.000 0.427 282 Q N -1.048 118.851 119.800 0.165 0.000 2.385 282 Q HA -0.175 4.172 4.340 0.013 0.000 0.215 282 Q C 0.925 176.946 176.000 0.035 0.000 0.671 282 Q CA 1.216 57.063 55.803 0.073 0.000 1.335 282 Q CB -2.322 26.435 28.738 0.032 0.000 1.425 282 Q HN 1.029 nan 8.270 nan 0.000 0.781 283 G N 1.322 110.147 108.800 0.042 0.000 2.459 283 G HA2 -0.171 3.797 3.960 0.013 0.000 0.217 283 G HA3 -0.171 3.797 3.960 0.013 0.000 0.217 283 G C -0.987 173.785 174.900 -0.214 0.000 1.183 283 G CA 1.331 46.341 45.100 -0.151 0.000 0.776 283 G HN 0.387 nan 8.290 nan 0.000 0.552 284 P HA -0.053 nan 4.420 nan 0.000 0.216 284 P C 1.795 179.003 177.300 -0.155 0.000 1.153 284 P CA 1.253 64.253 63.100 -0.167 0.000 0.848 284 P CB 0.011 31.638 31.700 -0.122 0.000 0.787 285 Q N -0.654 119.085 119.800 -0.103 0.000 2.124 285 Q HA -0.167 4.181 4.340 0.013 0.000 0.202 285 Q C 2.279 178.203 176.000 -0.125 0.000 0.977 285 Q CA 1.498 57.239 55.803 -0.103 0.000 0.850 285 Q CB -0.761 27.932 28.738 -0.075 0.000 0.901 285 Q HN 0.397 nan 8.270 nan 0.000 0.429 286 Q N -0.560 119.195 119.800 -0.074 0.000 2.079 286 Q HA -0.081 4.266 4.340 0.013 0.000 0.200 286 Q C 2.080 178.084 176.000 0.008 0.000 0.974 286 Q CA 1.212 57.045 55.803 0.050 0.000 0.840 286 Q CB -0.192 28.665 28.738 0.198 0.000 0.898 286 Q HN 0.443 nan 8.270 nan 0.000 0.430 287 A N 1.086 123.817 122.820 -0.149 0.000 1.877 287 A HA -0.240 4.087 4.320 0.013 0.000 0.216 287 A C 1.953 179.273 177.584 -0.440 0.000 1.186 287 A CA 1.746 53.618 52.037 -0.275 0.000 0.620 287 A CB -0.465 18.315 19.000 -0.367 0.000 0.822 287 A HN 0.311 nan 8.150 nan 0.000 0.443 288 E N -0.105 119.733 120.200 -0.603 0.000 2.051 288 E HA -0.179 4.179 4.350 0.013 0.000 0.192 288 E C 1.798 178.315 176.600 -0.137 0.000 0.991 288 E CA 1.445 57.614 56.400 -0.384 0.000 0.799 288 E CB -0.506 29.064 29.700 -0.217 0.000 0.748 288 E HN 0.368 nan 8.360 nan 0.000 0.449 289 L N 0.245 121.409 121.223 -0.098 0.000 1.989 289 L HA -0.117 4.231 4.340 0.013 0.000 0.211 289 L C 2.299 179.194 176.870 0.043 0.000 1.071 289 L CA 1.802 56.624 54.840 -0.029 0.000 0.749 289 L CB -0.732 41.286 42.059 -0.069 0.000 0.890 289 L HN 0.312 nan 8.230 nan 0.000 0.431 290 L N -0.946 120.331 121.223 0.090 0.000 2.017 290 L HA -0.215 4.133 4.340 0.013 0.000 0.208 290 L C 2.527 179.423 176.870 0.044 0.000 1.073 290 L CA 1.889 56.791 54.840 0.103 0.000 0.745 290 L CB -1.153 40.970 42.059 0.106 0.000 0.894 290 L HN 0.515 nan 8.230 nan 0.000 0.432 291 T N -3.541 111.021 114.554 0.013 0.000 2.867 291 T HA -0.170 4.187 4.350 0.013 0.000 0.268 291 T C 2.010 176.726 174.700 0.026 0.000 1.057 291 T CA 1.201 63.315 62.100 0.024 0.000 1.136 291 T CB -0.557 68.335 68.868 0.040 0.000 0.874 291 T HN 0.424 nan 8.240 nan 0.000 0.466 292 S N 1.594 117.305 115.700 0.017 0.000 2.447 292 S HA 0.098 4.576 4.470 0.013 0.000 0.233 292 S C 1.794 176.404 174.600 0.017 0.000 1.006 292 S CA 0.404 58.614 58.200 0.017 0.000 0.957 292 S CB -0.836 62.368 63.200 0.007 0.000 0.773 292 S HN 0.575 nan 8.310 nan 0.000 0.507 293 L N 0.849 122.086 121.223 0.025 0.000 2.611 293 L HA 0.371 4.719 4.340 0.013 0.000 0.229 293 L C 1.750 178.632 176.870 0.019 0.000 1.137 293 L CA 0.316 55.170 54.840 0.023 0.000 0.901 293 L CB -0.356 41.728 42.059 0.040 0.000 1.098 293 L HN 0.592 nan 8.230 nan 0.000 0.456 294 G N 0.004 108.816 108.800 0.021 0.000 2.157 294 G HA2 -0.238 3.729 3.960 0.013 0.000 0.239 294 G HA3 -0.238 3.729 3.960 0.013 0.000 0.239 294 G C 0.338 175.251 174.900 0.022 0.000 0.982 294 G CA -0.058 45.053 45.100 0.019 0.000 0.650 294 G HN 0.463 nan 8.290 nan 0.000 0.527 295 A N 0.076 122.912 122.820 0.026 0.000 2.388 295 A HA 0.547 4.875 4.320 0.013 0.000 0.257 295 A C 0.308 177.906 177.584 0.022 0.000 1.095 295 A CA 0.354 52.406 52.037 0.025 0.000 0.791 295 A CB 0.506 19.522 19.000 0.026 0.000 1.029 295 A HN 0.407 nan 8.150 nan 0.000 0.489 296 D N 3.190 123.601 120.400 0.019 0.000 2.346 296 D HA 0.161 4.809 4.640 0.013 0.000 0.260 296 D C -1.101 175.207 176.300 0.013 0.000 1.252 296 D CA -1.789 52.221 54.000 0.017 0.000 0.895 296 D CB 0.964 41.774 40.800 0.017 0.000 1.097 296 D HN 0.232 nan 8.370 nan 0.000 0.489 297 P HA -0.172 nan 4.420 nan 0.000 0.219 297 P C 0.790 178.095 177.300 0.007 0.000 1.146 297 P CA 0.835 63.949 63.100 0.024 0.000 0.808 297 P CB 0.162 31.889 31.700 0.045 0.000 0.779 298 A N -0.586 122.235 122.820 0.002 0.000 2.235 298 A HA 0.004 4.331 4.320 0.013 0.000 0.208 298 A C 1.826 179.384 177.584 -0.044 0.000 1.172 298 A CA 0.631 52.660 52.037 -0.014 0.000 0.786 298 A CB -0.477 18.520 19.000 -0.005 0.000 0.804 298 A HN -0.013 nan 8.150 nan 0.000 0.479 299 R N -0.595 119.879 120.500 -0.043 0.000 2.596 299 R HA 0.429 4.777 4.340 0.013 0.000 0.369 299 R C -0.794 175.454 176.300 -0.086 0.000 1.042 299 R CA 0.091 56.144 56.100 -0.078 0.000 1.120 299 R CB -0.008 30.270 30.300 -0.037 0.000 1.353 299 R HN 0.423 nan 8.270 nan 0.000 0.564 300 I N 1.075 121.606 120.570 -0.065 0.000 2.433 300 I HA 0.411 4.588 4.170 0.013 0.000 0.292 300 I C -0.283 175.810 176.117 -0.040 0.000 1.001 300 I CA -0.599 60.675 61.300 -0.043 0.000 1.119 300 I CB 2.151 40.143 38.000 -0.013 0.000 1.289 300 I HN -0.182 nan 8.210 nan 0.000 0.438 301 M N 7.325 126.911 119.600 -0.023 0.000 2.093 301 M HA 0.472 4.960 4.480 0.013 0.000 0.297 301 M C -1.372 174.949 176.300 0.034 0.000 0.938 301 M CA -0.731 54.577 55.300 0.012 0.000 0.920 301 M CB 1.059 33.681 32.600 0.037 0.000 1.517 301 M HN 0.348 nan 8.290 nan 0.000 0.427 302 I N 4.457 125.042 120.570 0.025 0.000 2.379 302 I HA 0.299 4.476 4.170 0.013 0.000 0.290 302 I C 0.978 177.097 176.117 0.003 0.000 1.063 302 I CA 0.156 61.464 61.300 0.014 0.000 1.351 302 I CB 0.106 38.100 38.000 -0.010 0.000 1.410 302 I HN 0.779 nan 8.210 nan 0.000 0.505 303 G N 4.509 113.287 108.800 -0.038 0.000 2.535 303 G HA2 0.324 4.292 3.960 0.013 0.000 0.303 303 G HA3 0.324 4.292 3.960 0.013 0.000 0.303 303 G C 0.143 174.927 174.900 -0.193 0.000 1.237 303 G CA -0.296 44.724 45.100 -0.132 0.000 0.986 303 G HN 0.780 nan 8.290 nan 0.000 0.494 304 H N -1.121 117.882 119.070 -0.113 0.000 2.731 304 H HA -0.127 4.436 4.556 0.012 0.000 0.305 304 H C 1.742 176.960 175.328 -0.183 0.000 1.132 304 H CA 0.798 56.740 56.048 -0.177 0.000 1.148 304 H CB -1.267 28.345 29.762 -0.249 0.000 1.379 304 H HN 0.322 nan 8.280 nan 0.000 0.398 305 M N 0.241 119.780 119.600 -0.102 0.000 2.476 305 M HA -0.062 4.426 4.480 0.013 0.000 0.262 305 M C 1.517 177.606 176.300 -0.352 0.000 1.079 305 M CA 1.276 56.474 55.300 -0.169 0.000 1.104 305 M CB -0.333 32.182 32.600 -0.142 0.000 1.409 305 M HN 0.323 nan 8.290 nan 0.000 0.467 306 D N -0.795 119.279 120.400 -0.542 0.000 2.371 306 D HA -0.053 4.594 4.640 0.013 0.000 0.221 306 D C 1.729 177.918 176.300 -0.186 0.000 0.986 306 D CA 0.896 54.586 54.000 -0.517 0.000 0.899 306 D CB -1.071 39.576 40.800 -0.255 0.000 0.902 306 D HN 0.343 nan 8.370 nan 0.000 0.530 307 G N -0.208 108.493 108.800 -0.164 0.000 2.598 307 G HA2 -0.165 3.802 3.960 0.013 0.000 0.215 307 G HA3 -0.165 3.802 3.960 0.013 0.000 0.215 307 G C 0.446 175.240 174.900 -0.177 0.000 1.131 307 G CA -0.149 44.860 45.100 -0.152 0.000 0.785 307 G HN 0.405 nan 8.290 nan 0.000 0.539 308 N N -0.961 117.631 118.700 -0.180 0.000 2.284 308 N HA 0.377 5.124 4.740 0.013 0.000 0.300 308 N C 0.861 176.413 175.510 0.070 0.000 1.047 308 N CA -0.210 52.699 53.050 -0.234 0.000 0.821 308 N CB 1.407 39.446 38.487 -0.746 0.000 1.337 308 N HN -0.074 nan 8.380 nan 0.000 0.482 309 T N -1.479 113.099 114.554 0.040 0.000 3.092 309 T HA 0.111 4.468 4.350 0.013 0.000 0.258 309 T C -0.007 174.766 174.700 0.121 0.000 1.031 309 T CA -0.265 61.892 62.100 0.095 0.000 0.925 309 T CB -0.067 68.821 68.868 0.034 0.000 1.036 309 T HN 0.329 nan 8.240 nan 0.000 0.544 310 D N 3.154 123.644 120.400 0.151 0.000 2.396 310 D HA 0.242 4.889 4.640 0.013 0.000 0.225 310 D C -1.355 175.144 176.300 0.331 0.000 1.121 310 D CA -2.537 51.558 54.000 0.159 0.000 0.853 310 D CB 2.023 42.879 40.800 0.094 0.000 1.043 310 D HN 0.027 nan 8.370 nan 0.000 0.500 311 P HA -0.147 nan 4.420 nan 0.000 0.223 311 P C 0.985 178.457 177.300 0.287 0.000 1.144 311 P CA 0.579 63.854 63.100 0.291 0.000 0.783 311 P CB 0.285 32.051 31.700 0.110 0.000 0.771 312 A N -0.672 122.277 122.820 0.216 0.000 1.969 312 A HA -0.197 4.131 4.320 0.013 0.000 0.218 312 A C 2.290 179.966 177.584 0.153 0.000 1.169 312 A CA 1.098 53.226 52.037 0.152 0.000 0.635 312 A CB -1.755 17.315 19.000 0.116 0.000 0.810 312 A HN 0.189 nan 8.150 nan 0.000 0.445 313 Y N 0.330 120.653 120.300 0.039 0.000 2.181 313 Y HA -0.260 4.295 4.550 0.009 0.000 0.288 313 Y C 2.543 178.342 175.900 -0.168 0.000 1.146 313 Y CA 2.240 60.285 58.100 -0.092 0.000 1.164 313 Y CB -0.291 38.059 38.460 -0.184 0.000 0.982 313 Y HN 0.515 nan 8.280 nan 0.000 0.515 314 H N -0.302 118.799 119.070 0.052 0.000 2.357 314 H HA -0.056 4.506 4.556 0.010 0.000 0.301 314 H C 2.311 177.532 175.328 -0.178 0.000 1.082 314 H CA 1.484 57.483 56.048 -0.082 0.000 1.342 314 H CB -0.202 29.576 29.762 0.027 0.000 1.389 314 H HN 0.357 nan 8.280 nan 0.000 0.511 315 R N 0.790 121.286 120.500 -0.007 0.000 2.091 315 R HA -0.144 4.204 4.340 0.013 0.000 0.238 315 R C 2.408 178.671 176.300 -0.062 0.000 1.136 315 R CA 1.314 57.367 56.100 -0.079 0.000 0.959 315 R CB -0.140 30.195 30.300 0.058 0.000 0.856 315 R HN 0.484 nan 8.270 nan 0.000 0.437 316 E N 0.057 120.219 120.200 -0.065 0.000 2.051 316 E HA -0.163 4.194 4.350 0.013 0.000 0.192 316 E C 1.441 177.992 176.600 -0.081 0.000 0.991 316 E CA 1.725 58.079 56.400 -0.078 0.000 0.799 316 E CB 0.119 29.777 29.700 -0.071 0.000 0.748 316 E HN 0.231 nan 8.360 nan 0.000 0.449 317 T N 1.573 116.034 114.554 -0.155 0.000 2.708 317 T HA -0.146 4.212 4.350 0.013 0.000 0.266 317 T C 1.910 176.626 174.700 0.026 0.000 1.037 317 T CA 1.325 63.380 62.100 -0.075 0.000 1.146 317 T CB -0.258 68.448 68.868 -0.270 0.000 0.865 317 T HN 0.159 nan 8.240 nan 0.000 0.435 318 L N 0.466 121.650 121.223 -0.065 0.000 2.265 318 L HA -0.021 4.326 4.340 0.013 0.000 0.215 318 L C 2.717 179.595 176.870 0.012 0.000 1.117 318 L CA 0.942 55.760 54.840 -0.038 0.000 0.782 318 L CB -0.471 41.474 42.059 -0.191 0.000 0.914 318 L HN 0.123 nan 8.230 nan 0.000 0.441 319 R N -0.742 119.727 120.500 -0.053 0.000 2.200 319 R HA -0.162 4.186 4.340 0.013 0.000 0.234 319 R C 1.962 178.146 176.300 -0.193 0.000 1.127 319 R CA 0.984 57.013 56.100 -0.117 0.000 0.989 319 R CB -0.133 30.048 30.300 -0.199 0.000 0.869 319 R HN 0.472 nan 8.270 nan 0.000 0.459 320 H N -1.434 117.635 119.070 -0.001 0.000 2.556 320 H HA 0.083 4.647 4.556 0.013 0.000 0.268 320 H C 1.305 176.640 175.328 0.011 0.000 0.996 320 H CA 1.070 57.119 56.048 0.001 0.000 1.157 320 H CB 0.615 30.370 29.762 -0.012 0.000 1.355 320 H HN 0.545 nan 8.280 nan 0.000 0.597 321 G N 0.862 109.719 108.800 0.095 0.000 2.176 321 G HA2 -0.318 3.650 3.960 0.013 0.000 0.253 321 G HA3 -0.318 3.650 3.960 0.013 0.000 0.253 321 G C 0.682 175.623 174.900 0.068 0.000 0.979 321 G CA 0.488 45.632 45.100 0.074 0.000 0.641 321 G HN 0.445 nan 8.290 nan 0.000 0.530 322 V N -1.330 118.631 119.914 0.078 0.000 3.214 322 V HA 0.860 4.988 4.120 0.013 0.000 0.306 322 V C 0.697 176.815 176.094 0.039 0.000 1.078 322 V CA 0.075 62.403 62.300 0.047 0.000 1.077 322 V CB 1.530 33.376 31.823 0.040 0.000 1.121 322 V HN 0.466 nan 8.190 nan 0.000 0.468 323 S N 2.277 117.992 115.700 0.024 0.000 2.654 323 S HA 0.785 5.262 4.470 0.013 0.000 0.283 323 S C -0.160 174.470 174.600 0.050 0.000 1.180 323 S CA -0.420 57.803 58.200 0.038 0.000 1.021 323 S CB 1.122 64.334 63.200 0.020 0.000 1.018 323 S HN 0.999 nan 8.310 nan 0.000 0.532 324 I N -1.080 119.544 120.570 0.088 0.000 2.647 324 I HA 0.934 5.111 4.170 0.013 0.000 0.295 324 I C -0.742 175.497 176.117 0.203 0.000 1.078 324 I CA -1.251 60.118 61.300 0.115 0.000 1.048 324 I CB 1.896 39.970 38.000 0.123 0.000 1.239 324 I HN 0.587 nan 8.210 nan 0.000 0.421 325 A N 4.816 127.742 122.820 0.178 0.000 2.331 325 A HA 0.767 5.095 4.320 0.013 0.000 0.320 325 A C -1.333 176.394 177.584 0.238 0.000 1.138 325 A CA -0.368 51.815 52.037 0.244 0.000 0.790 325 A CB 0.759 19.867 19.000 0.179 0.000 1.206 325 A HN 0.608 nan 8.150 nan 0.000 0.470 326 F N 2.436 122.425 119.950 0.065 0.000 2.384 326 F HA 0.224 4.757 4.527 0.010 0.000 0.359 326 F C 0.403 176.228 175.800 0.041 0.000 1.143 326 F CA -0.786 57.249 58.000 0.059 0.000 1.216 326 F CB 0.981 39.998 39.000 0.029 0.000 1.512 326 F HN 0.671 nan 8.300 nan 0.000 0.573 327 D N -0.494 120.000 120.400 0.155 0.000 2.424 327 D HA 0.085 4.733 4.640 0.013 0.000 0.220 327 D C 0.899 177.265 176.300 0.111 0.000 1.150 327 D CA -0.004 54.070 54.000 0.122 0.000 0.831 327 D CB -0.002 40.852 40.800 0.089 0.000 0.981 327 D HN 0.347 nan 8.370 nan 0.000 0.500 328 R N 0.326 120.882 120.500 0.094 0.000 2.662 328 R HA 0.354 4.702 4.340 0.013 0.000 0.396 328 R C -0.093 176.291 176.300 0.141 0.000 1.096 328 R CA -0.495 55.657 56.100 0.087 0.000 1.081 328 R CB 0.607 30.847 30.300 -0.100 0.000 1.382 328 R HN 0.152 nan 8.270 nan 0.000 0.580 329 I N 0.699 121.373 120.570 0.174 0.000 2.668 329 I HA -0.057 4.121 4.170 0.013 0.000 0.285 329 I C 1.362 177.725 176.117 0.411 0.000 1.168 329 I CA 1.232 62.660 61.300 0.213 0.000 1.424 329 I CB 0.632 38.689 38.000 0.095 0.000 1.377 329 I HN 0.572 nan 8.210 nan 0.000 0.560 330 G N 5.075 114.095 108.800 0.367 0.000 2.259 330 G HA2 -0.241 3.727 3.960 0.013 0.000 0.217 330 G HA3 -0.241 3.727 3.960 0.013 0.000 0.217 330 G C -0.171 174.818 174.900 0.148 0.000 1.001 330 G CA -0.485 44.773 45.100 0.263 0.000 0.627 330 G HN 0.472 nan 8.290 nan 0.000 0.501 331 L N 2.433 123.675 121.223 0.031 0.000 2.282 331 L HA 0.651 4.998 4.340 0.013 0.000 0.287 331 L C 0.082 176.867 176.870 -0.143 0.000 1.075 331 L CA -0.371 54.311 54.840 -0.264 0.000 0.839 331 L CB 0.658 42.312 42.059 -0.675 0.000 1.219 331 L HN 0.330 nan 8.230 nan 0.000 0.434 332 Q N 4.635 124.382 119.800 -0.088 0.000 2.413 332 Q HA 0.585 4.933 4.340 0.013 0.000 0.258 332 Q C 0.718 176.684 176.000 -0.056 0.000 1.037 332 Q CA -0.055 55.719 55.803 -0.048 0.000 0.764 332 Q CB 1.485 30.222 28.738 -0.001 0.000 1.217 332 Q HN 0.949 nan 8.270 nan 0.000 0.490 333 G N 1.875 110.635 108.800 -0.067 0.000 2.176 333 G HA2 -0.239 3.729 3.960 0.013 0.000 0.232 333 G HA3 -0.239 3.729 3.960 0.013 0.000 0.232 333 G C -0.241 174.616 174.900 -0.072 0.000 0.986 333 G CA -0.291 44.775 45.100 -0.057 0.000 0.643 333 G HN 0.455 nan 8.290 nan 0.000 0.522 334 M N 0.776 120.309 119.600 -0.112 0.000 2.423 334 M HA 0.608 5.095 4.480 0.013 0.000 0.335 334 M C 1.397 177.628 176.300 -0.115 0.000 1.177 334 M CA -0.035 55.194 55.300 -0.117 0.000 1.038 334 M CB 1.775 34.264 32.600 -0.185 0.000 1.641 334 M HN 1.496 nan 8.290 nan 0.000 0.455 335 V N 2.011 121.882 119.914 -0.071 0.000 5.043 335 V HA -0.182 3.945 4.120 0.013 0.000 0.267 335 V C 0.711 176.760 176.094 -0.076 0.000 0.597 335 V CA 1.105 63.374 62.300 -0.051 0.000 0.703 335 V CB -3.003 28.804 31.823 -0.026 0.000 0.558 335 V HN 1.798 nan 8.190 nan 0.000 1.038 336 G N -1.615 107.142 108.800 -0.072 0.000 2.184 336 G HA2 -0.225 3.743 3.960 0.013 0.000 0.264 336 G HA3 -0.225 3.743 3.960 0.013 0.000 0.264 336 G C 0.377 175.223 174.900 -0.090 0.000 0.975 336 G CA 0.531 45.585 45.100 -0.076 0.000 0.642 336 G HN 1.639 nan 8.290 nan 0.000 0.536 337 T N 3.626 118.116 114.554 -0.107 0.000 2.937 337 T HA 0.419 4.777 4.350 0.013 0.000 0.316 337 T C -0.986 173.670 174.700 -0.073 0.000 1.079 337 T CA 0.505 62.540 62.100 -0.109 0.000 1.131 337 T CB 1.518 70.301 68.868 -0.142 0.000 1.000 337 T HN 0.381 nan 8.240 nan 0.000 0.549 338 P HA 0.272 nan 4.420 nan 0.000 0.297 338 P C -0.235 177.060 177.300 -0.008 0.000 1.307 338 P CA -0.552 62.533 63.100 -0.026 0.000 0.773 338 P CB 0.349 32.041 31.700 -0.014 0.000 1.265 339 T N -3.210 111.351 114.554 0.011 0.000 2.874 339 T HA 0.183 4.541 4.350 0.013 0.000 0.281 339 T C 0.903 175.636 174.700 0.055 0.000 0.994 339 T CA -0.364 61.753 62.100 0.029 0.000 1.015 339 T CB 0.068 68.953 68.868 0.029 0.000 1.028 339 T HN 0.175 nan 8.240 nan 0.000 0.523 340 D N 0.880 121.329 120.400 0.081 0.000 2.178 340 D HA -0.036 4.611 4.640 0.013 0.000 0.201 340 D C 2.329 178.678 176.300 0.082 0.000 0.980 340 D CA 1.522 55.588 54.000 0.110 0.000 0.842 340 D CB -0.705 40.198 40.800 0.172 0.000 0.948 340 D HN 0.751 nan 8.370 nan 0.000 0.472 341 A N 0.984 123.843 122.820 0.065 0.000 1.908 341 A HA -0.240 4.088 4.320 0.013 0.000 0.218 341 A C 2.087 179.698 177.584 0.045 0.000 1.181 341 A CA 1.653 53.718 52.037 0.048 0.000 0.627 341 A CB -0.542 18.481 19.000 0.039 0.000 0.818 341 A HN 0.222 nan 8.150 nan 0.000 0.445 342 E N -0.687 119.541 120.200 0.047 0.000 2.072 342 E HA -0.157 4.201 4.350 0.013 0.000 0.191 342 E C 2.359 179.004 176.600 0.074 0.000 0.985 342 E CA 1.025 57.454 56.400 0.048 0.000 0.801 342 E CB -0.135 29.588 29.700 0.037 0.000 0.750 342 E HN 0.550 nan 8.360 nan 0.000 0.452 343 R N 0.427 120.990 120.500 0.104 0.000 2.073 343 R HA -0.094 4.253 4.340 0.013 0.000 0.234 343 R C 2.442 178.824 176.300 0.136 0.000 1.134 343 R CA 1.027 57.245 56.100 0.196 0.000 0.952 343 R CB -0.361 30.081 30.300 0.237 0.000 0.850 343 R HN 0.180 nan 8.270 nan 0.000 0.433 344 L N 0.192 121.449 121.223 0.056 0.000 2.191 344 L HA -0.158 4.189 4.340 0.013 0.000 0.212 344 L C 2.634 179.491 176.870 -0.022 0.000 1.103 344 L CA 0.924 55.756 54.840 -0.013 0.000 0.769 344 L CB -0.387 41.668 42.059 -0.008 0.000 0.908 344 L HN 0.229 nan 8.230 nan 0.000 0.438 345 S N -0.407 115.298 115.700 0.009 0.000 2.368 345 S HA -0.130 4.348 4.470 0.013 0.000 0.224 345 S C 1.926 176.524 174.600 -0.003 0.000 1.029 345 S CA 1.222 59.426 58.200 0.006 0.000 0.988 345 S CB -0.026 63.186 63.200 0.020 0.000 0.838 345 S HN 0.190 nan 8.310 nan 0.000 0.462 346 V N 1.734 121.656 119.914 0.014 0.000 2.379 346 V HA -0.052 4.076 4.120 0.013 0.000 0.245 346 V C 2.387 178.435 176.094 -0.077 0.000 1.044 346 V CA 1.529 63.822 62.300 -0.011 0.000 1.036 346 V CB -0.653 31.175 31.823 0.008 0.000 0.664 346 V HN 0.443 nan 8.190 nan 0.000 0.453 347 L N 1.004 122.127 121.223 -0.166 0.000 2.046 347 L HA -0.164 4.183 4.340 0.013 0.000 0.208 347 L C 2.745 179.497 176.870 -0.196 0.000 1.077 347 L CA 2.812 57.418 54.840 -0.390 0.000 0.747 347 L CB -0.920 40.800 42.059 -0.564 0.000 0.896 347 L HN 0.609 nan 8.230 nan 0.000 0.432 348 T N -5.681 108.805 114.554 -0.115 0.000 2.915 348 T HA -0.135 4.223 4.350 0.013 0.000 0.269 348 T C 1.787 176.469 174.700 -0.030 0.000 1.071 348 T CA 1.516 63.577 62.100 -0.065 0.000 1.132 348 T CB -0.905 67.937 68.868 -0.044 0.000 0.878 348 T HN 0.307 nan 8.240 nan 0.000 0.479 349 T N 2.373 116.916 114.554 -0.019 0.000 2.708 349 T HA 0.126 4.483 4.350 0.013 0.000 0.266 349 T C 1.844 176.579 174.700 0.059 0.000 1.037 349 T CA 1.226 63.337 62.100 0.018 0.000 1.146 349 T CB -0.455 68.427 68.868 0.023 0.000 0.865 349 T HN 0.328 nan 8.240 nan 0.000 0.435 350 L N 0.260 121.517 121.223 0.056 0.000 2.093 350 L HA 0.029 4.376 4.340 0.013 0.000 0.208 350 L C 2.429 179.416 176.870 0.194 0.000 1.085 350 L CA 0.876 55.829 54.840 0.187 0.000 0.755 350 L CB -0.542 41.556 42.059 0.065 0.000 0.904 350 L HN 0.234 nan 8.230 nan 0.000 0.435 351 L N -0.303 120.950 121.223 0.049 0.000 2.093 351 L HA -0.103 4.245 4.340 0.013 0.000 0.208 351 L C 2.563 179.441 176.870 0.014 0.000 1.085 351 L CA 1.306 56.159 54.840 0.022 0.000 0.755 351 L CB -0.852 41.188 42.059 -0.033 0.000 0.904 351 L HN 0.302 nan 8.230 nan 0.000 0.435 352 G N -0.950 107.857 108.800 0.012 0.000 2.509 352 G HA2 -0.175 3.793 3.960 0.013 0.000 0.218 352 G HA3 -0.175 3.793 3.960 0.013 0.000 0.218 352 G C 1.250 176.142 174.900 -0.014 0.000 1.124 352 G CA 0.170 45.269 45.100 -0.002 0.000 0.776 352 G HN 0.401 nan 8.290 nan 0.000 0.547 353 E N -0.410 119.793 120.200 0.004 0.000 2.465 353 E HA 0.298 4.656 4.350 0.013 0.000 0.191 353 E C 1.572 178.003 176.600 -0.281 0.000 1.053 353 E CA 0.126 56.479 56.400 -0.078 0.000 0.869 353 E CB 0.150 29.881 29.700 0.051 0.000 0.977 353 E HN 0.335 nan 8.360 nan 0.000 0.483 354 G N 0.935 109.633 108.800 -0.169 0.000 2.136 354 G HA2 -0.305 3.663 3.960 0.013 0.000 0.242 354 G HA3 -0.305 3.663 3.960 0.013 0.000 0.242 354 G C 0.231 175.020 174.900 -0.186 0.000 0.989 354 G CA 0.040 45.027 45.100 -0.189 0.000 0.682 354 G HN 0.345 nan 8.290 nan 0.000 0.522 355 Y N 0.247 120.544 120.300 -0.005 0.000 2.462 355 Y HA 0.452 5.007 4.550 0.009 0.000 0.293 355 Y C 2.609 178.507 175.900 -0.003 0.000 1.195 355 Y CA 0.742 58.844 58.100 0.004 0.000 1.276 355 Y CB -0.194 38.278 38.460 0.019 0.000 1.082 355 Y HN 0.407 nan 8.280 nan 0.000 0.514 356 A N 0.078 122.961 122.820 0.104 0.000 1.997 356 A HA -0.234 4.093 4.320 0.013 0.000 0.221 356 A C 1.798 179.416 177.584 0.057 0.000 1.172 356 A CA 2.179 54.249 52.037 0.055 0.000 0.645 356 A CB -0.421 18.590 19.000 0.019 0.000 0.813 356 A HN 0.340 nan 8.150 nan 0.000 0.454 357 D N -1.091 119.347 120.400 0.063 0.000 2.363 357 D HA -0.016 4.632 4.640 0.013 0.000 0.226 357 D C 1.049 177.389 176.300 0.066 0.000 1.020 357 D CA 0.444 54.476 54.000 0.053 0.000 0.892 357 D CB 0.032 40.855 40.800 0.039 0.000 0.900 357 D HN 0.318 nan 8.370 nan 0.000 0.531 358 R N -0.073 120.485 120.500 0.097 0.000 2.572 358 R HA 0.293 4.640 4.340 0.013 0.000 0.370 358 R C 0.051 176.407 176.300 0.093 0.000 1.005 358 R CA -0.160 55.996 56.100 0.093 0.000 1.146 358 R CB 0.963 31.336 30.300 0.122 0.000 1.390 358 R HN 0.112 nan 8.270 nan 0.000 0.553 359 L N 1.547 122.819 121.223 0.083 0.000 2.322 359 L HA 0.552 4.899 4.340 0.013 0.000 0.281 359 L C -0.628 176.286 176.870 0.073 0.000 1.014 359 L CA -0.894 53.993 54.840 0.079 0.000 0.815 359 L CB 1.548 43.605 42.059 -0.004 0.000 1.247 359 L HN -0.236 nan 8.230 nan 0.000 0.421 360 L N 3.898 125.196 121.223 0.124 0.000 2.333 360 L HA 0.649 4.996 4.340 0.013 0.000 0.263 360 L C -0.783 176.166 176.870 0.130 0.000 1.014 360 L CA -0.278 54.634 54.840 0.121 0.000 0.820 360 L CB 2.254 44.408 42.059 0.157 0.000 1.352 360 L HN 0.380 nan 8.230 nan 0.000 0.421 361 L N 0.698 121.970 121.223 0.083 0.000 2.381 361 L HA 0.800 5.147 4.340 0.013 0.000 0.274 361 L C -0.360 176.507 176.870 -0.005 0.000 0.988 361 L CA -0.134 54.730 54.840 0.039 0.000 0.824 361 L CB 1.851 43.887 42.059 -0.038 0.000 1.263 361 L HN 0.585 nan 8.230 nan 0.000 0.410 362 S N -0.798 114.887 115.700 -0.026 0.000 2.752 362 S HA 0.507 4.985 4.470 0.013 0.000 0.284 362 S C -0.151 174.363 174.600 -0.143 0.000 1.189 362 S CA -0.538 57.610 58.200 -0.086 0.000 0.835 362 S CB 1.358 64.630 63.200 0.120 0.000 1.192 362 S HN 0.723 nan 8.310 nan 0.000 0.506 363 H N 0.335 119.526 119.070 0.201 0.000 2.855 363 H HA 0.227 4.791 4.556 0.013 0.000 0.259 363 H C -0.248 175.310 175.328 0.383 0.000 0.972 363 H CA 0.494 56.706 56.048 0.273 0.000 1.213 363 H CB 0.296 30.187 29.762 0.214 0.000 1.451 363 H HN 0.693 nan 8.280 nan 0.000 0.484 364 D N 2.134 122.793 120.400 0.431 0.000 2.870 364 D HA -0.149 4.498 4.640 0.013 0.000 0.228 364 D C 0.019 176.634 176.300 0.524 0.000 1.147 364 D CA 0.790 55.064 54.000 0.457 0.000 0.757 364 D CB -1.143 39.858 40.800 0.335 0.000 1.091 364 D HN 0.476 nan 8.370 nan 0.000 0.429 365 S N -0.682 115.156 115.700 0.229 0.000 2.603 365 S HA 0.569 5.047 4.470 0.013 0.000 0.268 365 S C 0.591 175.045 174.600 -0.243 0.000 1.317 365 S CA -0.668 57.343 58.200 -0.315 0.000 1.012 365 S CB 1.541 64.585 63.200 -0.259 0.000 0.926 365 S HN 0.287 nan 8.310 nan 0.000 0.539 366 I N 2.124 122.358 120.570 -0.560 0.000 2.411 366 I HA 0.246 4.424 4.170 0.013 0.000 0.284 366 I C -0.105 175.904 176.117 -0.180 0.000 1.012 366 I CA -0.669 60.336 61.300 -0.492 0.000 1.119 366 I CB 1.223 38.579 38.000 -1.074 0.000 1.261 366 I HN 0.795 nan 8.210 nan 0.000 0.448 367 W N 2.999 124.152 121.300 -0.245 0.000 2.453 367 W HA -0.019 4.648 4.660 0.012 0.000 0.289 367 W C 0.967 177.490 176.519 0.007 0.000 1.215 367 W CA 0.277 57.556 57.345 -0.109 0.000 1.297 367 W CB -0.571 28.874 29.460 -0.026 0.000 1.113 367 W HN 0.455 nan 8.180 nan 0.000 0.551 368 H N -2.547 116.570 119.070 0.080 0.000 3.096 368 H HA 0.241 4.804 4.556 0.013 0.000 0.335 368 H C -1.300 174.035 175.328 0.011 0.000 0.990 368 H CA -1.304 54.799 56.048 0.091 0.000 1.393 368 H CB 0.429 30.274 29.762 0.138 0.000 1.742 368 H HN -0.233 nan 8.280 nan 0.000 0.501 369 W N 5.685 126.780 121.300 -0.341 0.000 2.218 369 W HA 0.355 5.022 4.660 0.012 0.000 0.326 369 W C -0.306 176.062 176.519 -0.252 0.000 1.276 369 W CA -0.437 56.767 57.345 -0.235 0.000 1.210 369 W CB 0.656 30.022 29.460 -0.156 0.000 1.143 369 W HN 0.363 nan 8.180 nan 0.000 0.563 370 L N 3.413 124.648 121.223 0.020 0.000 2.379 370 L HA 0.801 5.149 4.340 0.013 0.000 0.269 370 L C 1.044 177.954 176.870 0.066 0.000 1.084 370 L CA -0.314 54.469 54.840 -0.095 0.000 0.802 370 L CB 0.619 42.281 42.059 -0.663 0.000 1.175 370 L HN 0.769 nan 8.230 nan 0.000 0.448 371 G N 1.669 110.581 108.800 0.187 0.000 2.615 371 G HA2 -0.190 3.778 3.960 0.013 0.000 0.218 371 G HA3 -0.190 3.778 3.960 0.013 0.000 0.218 371 G C -0.555 174.424 174.900 0.132 0.000 1.339 371 G CA -0.718 44.514 45.100 0.221 0.000 0.884 371 G HN 0.587 nan 8.290 nan 0.000 0.559 372 R N 1.555 122.109 120.500 0.090 0.000 2.438 372 R HA 0.396 4.744 4.340 0.013 0.000 0.287 372 R C -1.767 174.522 176.300 -0.019 0.000 1.077 372 R CA -0.787 55.336 56.100 0.037 0.000 1.034 372 R CB 0.561 30.875 30.300 0.022 0.000 0.993 372 R HN 0.490 nan 8.270 nan 0.000 0.459 373 P HA 0.058 nan 4.420 nan 0.000 0.265 373 P C -2.473 174.716 177.300 -0.184 0.000 1.193 373 P CA -1.018 62.016 63.100 -0.110 0.000 0.765 373 P CB -0.045 31.621 31.700 -0.057 0.000 0.823 374 P HA 0.187 nan 4.420 nan 0.000 0.267 374 P C -0.559 176.625 177.300 -0.193 0.000 1.205 374 P CA 0.069 62.945 63.100 -0.374 0.000 0.765 374 P CB 0.357 31.622 31.700 -0.725 0.000 0.828 375 A N 4.407 127.155 122.820 -0.120 0.000 2.260 375 A HA 0.417 4.744 4.320 0.013 0.000 0.312 375 A C 0.060 177.616 177.584 -0.046 0.000 1.321 375 A CA -0.684 51.315 52.037 -0.063 0.000 0.928 375 A CB -0.402 18.572 19.000 -0.043 0.000 1.158 375 A HN 0.523 nan 8.150 nan 0.000 0.542 376 I N 5.246 125.803 120.570 -0.023 0.000 2.363 376 I HA 0.192 4.370 4.170 0.013 0.000 0.292 376 I C -1.580 174.541 176.117 0.006 0.000 1.075 376 I CA -1.468 59.834 61.300 0.004 0.000 1.333 376 I CB 0.726 38.748 38.000 0.038 0.000 1.415 376 I HN 0.499 nan 8.210 nan 0.000 0.502 377 P HA -0.026 nan 4.420 nan 0.000 0.265 377 P C 0.569 177.874 177.300 0.010 0.000 1.193 377 P CA -0.022 63.080 63.100 0.003 0.000 0.765 377 P CB 1.048 32.748 31.700 0.000 0.000 0.823 378 E N 4.103 124.308 120.200 0.008 0.000 2.113 378 E HA -0.285 4.073 4.350 0.013 0.000 0.210 378 E C 1.815 178.423 176.600 0.013 0.000 1.040 378 E CA 2.605 59.012 56.400 0.011 0.000 0.847 378 E CB -1.022 28.683 29.700 0.007 0.000 0.755 378 E HN 0.545 nan 8.360 nan 0.000 0.459 379 A N -0.281 122.544 122.820 0.009 0.000 2.121 379 A HA 0.139 4.466 4.320 0.013 0.000 0.218 379 A C 2.160 179.750 177.584 0.011 0.000 1.154 379 A CA 1.580 53.623 52.037 0.009 0.000 0.679 379 A CB -0.509 18.494 19.000 0.005 0.000 0.795 379 A HN 0.393 nan 8.150 nan 0.000 0.458 380 A N -0.818 122.011 122.820 0.015 0.000 2.308 380 A HA 0.398 4.726 4.320 0.013 0.000 0.217 380 A C 1.779 179.384 177.584 0.034 0.000 1.216 380 A CA 0.097 52.145 52.037 0.019 0.000 0.864 380 A CB -0.344 18.667 19.000 0.019 0.000 0.902 380 A HN 0.419 nan 8.150 nan 0.000 0.499 381 L N 0.469 121.713 121.223 0.036 0.000 2.012 381 L HA -0.123 4.224 4.340 0.013 0.000 0.210 381 L C -0.243 176.658 176.870 0.053 0.000 1.073 381 L CA 1.725 56.595 54.840 0.049 0.000 0.748 381 L CB -1.383 40.699 42.059 0.038 0.000 0.891 381 L HN 0.288 nan 8.230 nan 0.000 0.431 382 P HA -0.145 nan 4.420 nan 0.000 0.221 382 P C 1.377 178.698 177.300 0.035 0.000 1.150 382 P CA 1.721 64.842 63.100 0.035 0.000 0.800 382 P CB 0.051 31.766 31.700 0.024 0.000 0.787 383 A N 0.555 123.390 122.820 0.026 0.000 1.972 383 A HA -0.114 4.213 4.320 0.013 0.000 0.219 383 A C 2.163 179.763 177.584 0.027 0.000 1.169 383 A CA 2.295 54.334 52.037 0.004 0.000 0.635 383 A CB -1.411 17.576 19.000 -0.021 0.000 0.810 383 A HN 0.242 nan 8.150 nan 0.000 0.446 384 V N -3.422 116.550 119.914 0.096 0.000 3.578 384 V HA 0.222 4.350 4.120 0.013 0.000 0.290 384 V C 1.781 178.025 176.094 0.251 0.000 1.376 384 V CA 1.151 63.593 62.300 0.236 0.000 1.083 384 V CB -0.124 31.910 31.823 0.352 0.000 0.911 384 V HN 0.301 nan 8.190 nan 0.000 0.433 385 K N 2.089 122.575 120.400 0.144 0.000 2.044 385 K HA -0.193 4.135 4.320 0.013 0.000 0.210 385 K C 1.428 178.112 176.600 0.141 0.000 1.049 385 K CA 2.510 58.867 56.287 0.117 0.000 0.927 385 K CB -0.501 32.039 32.500 0.066 0.000 0.713 385 K HN 0.542 nan 8.250 nan 0.000 0.443 386 D N -1.259 119.167 120.400 0.044 0.000 2.342 386 D HA -0.024 4.623 4.640 0.013 0.000 0.221 386 D C -0.569 175.619 176.300 -0.187 0.000 1.101 386 D CA 0.021 53.898 54.000 -0.206 0.000 0.837 386 D CB -0.191 40.191 40.800 -0.697 0.000 0.938 386 D HN 0.283 nan 8.370 nan 0.000 0.508 387 W N 4.704 125.962 121.300 -0.070 0.000 1.864 387 W HA 0.099 4.767 4.660 0.014 0.000 0.425 387 W C -0.137 176.408 176.519 0.044 0.000 0.791 387 W CA -0.427 56.915 57.345 -0.005 0.000 1.650 387 W CB -0.833 28.667 29.460 0.067 0.000 1.791 387 W HN 0.049 nan 8.180 nan 0.000 0.266 388 H N 2.744 121.739 119.070 -0.125 0.000 3.037 388 H HA 0.326 4.890 4.556 0.013 0.000 0.355 388 H C -2.520 172.501 175.328 -0.512 0.000 1.263 388 H CA -1.850 54.007 56.048 -0.320 0.000 1.129 388 H CB 1.404 31.034 29.762 -0.220 0.000 1.861 388 H HN -0.033 nan 8.280 nan 0.000 0.546 389 P HA 0.062 nan 4.420 nan 0.000 0.247 389 P C 0.655 177.678 177.300 -0.461 0.000 1.225 389 P CA 0.270 62.902 63.100 -0.779 0.000 0.768 389 P CB 0.256 31.759 31.700 -0.329 0.000 1.020 390 L N -2.074 119.073 121.223 -0.126 0.000 2.693 390 L HA 0.164 4.511 4.340 0.013 0.000 0.235 390 L C 2.468 179.423 176.870 0.141 0.000 1.127 390 L CA -0.089 54.792 54.840 0.068 0.000 0.914 390 L CB -0.870 41.277 42.059 0.146 0.000 1.193 390 L HN 0.010 nan 8.230 nan 0.000 0.502 391 H N 1.481 120.423 119.070 -0.214 0.000 2.293 391 H HA -0.137 4.426 4.556 0.012 0.000 0.300 391 H C 2.096 177.518 175.328 0.156 0.000 1.082 391 H CA 1.987 57.992 56.048 -0.071 0.000 1.308 391 H CB 0.036 29.630 29.762 -0.280 0.000 1.375 391 H HN 0.178 nan 8.280 nan 0.000 0.495 392 I N -0.442 120.272 120.570 0.240 0.000 2.142 392 I HA -0.299 3.878 4.170 0.013 0.000 0.240 392 I C 2.538 178.649 176.117 -0.010 0.000 1.078 392 I CA 1.506 62.769 61.300 -0.061 0.000 1.343 392 I CB -0.381 37.550 38.000 -0.116 0.000 1.046 392 I HN 0.228 nan 8.210 nan 0.000 0.405 393 S N 0.434 116.178 115.700 0.074 0.000 2.359 393 S HA -0.211 4.267 4.470 0.013 0.000 0.224 393 S C 1.535 176.158 174.600 0.039 0.000 1.035 393 S CA 1.740 59.969 58.200 0.049 0.000 1.018 393 S CB -0.294 62.942 63.200 0.060 0.000 0.876 393 S HN 0.451 nan 8.310 nan 0.000 0.448 394 D N 0.423 120.864 120.400 0.068 0.000 2.271 394 D HA 0.042 4.689 4.640 0.013 0.000 0.206 394 D C 1.174 177.514 176.300 0.067 0.000 0.967 394 D CA 0.790 54.834 54.000 0.075 0.000 0.867 394 D CB -0.120 40.750 40.800 0.117 0.000 0.960 394 D HN 0.367 nan 8.370 nan 0.000 0.509 395 D N -0.466 119.964 120.400 0.050 0.000 2.626 395 D HA 0.066 4.713 4.640 0.013 0.000 0.274 395 D C 2.154 178.423 176.300 -0.052 0.000 1.045 395 D CA -0.095 53.927 54.000 0.037 0.000 0.925 395 D CB 0.665 41.562 40.800 0.163 0.000 1.260 395 D HN 0.052 nan 8.370 nan 0.000 0.490 396 I N 1.660 122.132 120.570 -0.162 0.000 2.235 396 I HA -0.082 4.096 4.170 0.013 0.000 0.241 396 I C 2.635 178.702 176.117 -0.084 0.000 1.085 396 I CA 0.710 61.919 61.300 -0.151 0.000 1.378 396 I CB -0.991 36.868 38.000 -0.234 0.000 1.076 396 I HN -0.030 nan 8.210 nan 0.000 0.415 397 L N 0.711 121.894 121.223 -0.066 0.000 2.042 397 L HA -0.162 4.186 4.340 0.013 0.000 0.210 397 L C -0.097 176.756 176.870 -0.028 0.000 1.076 397 L CA 1.724 56.538 54.840 -0.042 0.000 0.749 397 L CB -2.240 39.804 42.059 -0.026 0.000 0.893 397 L HN 0.175 nan 8.230 nan 0.000 0.432 398 P HA -0.147 nan 4.420 nan 0.000 0.217 398 P C 1.145 178.439 177.300 -0.009 0.000 1.150 398 P CA 1.324 64.419 63.100 -0.007 0.000 0.832 398 P CB 0.057 31.760 31.700 0.004 0.000 0.787 399 D N -0.968 119.424 120.400 -0.013 0.000 2.144 399 D HA -0.103 4.544 4.640 0.013 0.000 0.200 399 D C 1.877 178.165 176.300 -0.020 0.000 0.978 399 D CA 0.993 54.987 54.000 -0.011 0.000 0.833 399 D CB -0.571 40.224 40.800 -0.009 0.000 0.961 399 D HN 0.048 nan 8.370 nan 0.000 0.470 400 L N 0.011 121.214 121.223 -0.033 0.000 2.027 400 L HA -0.121 4.227 4.340 0.013 0.000 0.206 400 L C 2.709 179.562 176.870 -0.028 0.000 1.074 400 L CA 0.809 55.625 54.840 -0.039 0.000 0.745 400 L CB -0.312 41.714 42.059 -0.054 0.000 0.898 400 L HN -0.032 nan 8.230 nan 0.000 0.433 401 R N 0.709 121.196 120.500 -0.022 0.000 2.083 401 R HA -0.175 4.173 4.340 0.013 0.000 0.237 401 R C 2.195 178.488 176.300 -0.011 0.000 1.137 401 R CA 1.732 57.822 56.100 -0.016 0.000 0.951 401 R CB -0.868 29.425 30.300 -0.011 0.000 0.851 401 R HN 0.518 nan 8.270 nan 0.000 0.434 402 R N 0.626 121.121 120.500 -0.009 0.000 2.237 402 R HA -0.009 4.339 4.340 0.013 0.000 0.219 402 R C 1.451 177.747 176.300 -0.006 0.000 1.080 402 R CA 1.160 57.258 56.100 -0.005 0.000 0.995 402 R CB -0.226 30.074 30.300 -0.001 0.000 0.875 402 R HN 0.106 nan 8.270 nan 0.000 0.462 403 R N -0.040 120.454 120.500 -0.010 0.000 2.317 403 R HA 0.151 4.498 4.340 0.013 0.000 0.208 403 R C 0.652 176.945 176.300 -0.012 0.000 0.914 403 R CA 0.512 56.605 56.100 -0.011 0.000 1.060 403 R CB 0.809 31.100 30.300 -0.015 0.000 1.015 403 R HN 0.581 nan 8.270 nan 0.000 0.498 404 G N 0.448 109.240 108.800 -0.013 0.000 2.211 404 G HA2 -0.175 3.792 3.960 0.013 0.000 0.201 404 G HA3 -0.175 3.792 3.960 0.013 0.000 0.201 404 G C 0.104 174.994 174.900 -0.016 0.000 0.997 404 G CA -0.672 44.420 45.100 -0.013 0.000 0.652 404 G HN 0.052 nan 8.290 nan 0.000 0.500 405 I N 2.962 123.519 120.570 -0.021 0.000 2.634 405 I HA 0.329 4.507 4.170 0.013 0.000 0.284 405 I C 1.492 177.598 176.117 -0.019 0.000 1.124 405 I CA 0.459 61.745 61.300 -0.024 0.000 1.417 405 I CB 0.408 38.387 38.000 -0.035 0.000 1.396 405 I HN 0.368 nan 8.210 nan 0.000 0.571 406 T N 1.309 115.853 114.554 -0.017 0.000 2.874 406 T HA 0.197 4.555 4.350 0.013 0.000 0.281 406 T C 1.003 175.696 174.700 -0.012 0.000 0.994 406 T CA -0.650 61.442 62.100 -0.013 0.000 1.015 406 T CB 1.662 70.523 68.868 -0.011 0.000 1.028 406 T HN 0.711 nan 8.240 nan 0.000 0.523 407 E N 0.170 120.365 120.200 -0.008 0.000 2.153 407 E HA -0.237 4.120 4.350 0.013 0.000 0.194 407 E C 1.827 178.424 176.600 -0.005 0.000 0.988 407 E CA 1.347 57.743 56.400 -0.006 0.000 0.811 407 E CB -0.023 29.675 29.700 -0.003 0.000 0.746 407 E HN 0.875 nan 8.360 nan 0.000 0.466 408 E N 0.194 120.391 120.200 -0.005 0.000 2.072 408 E HA -0.237 4.120 4.350 0.013 0.000 0.191 408 E C 2.152 178.750 176.600 -0.004 0.000 0.985 408 E CA 1.140 57.538 56.400 -0.003 0.000 0.801 408 E CB 0.043 29.741 29.700 -0.004 0.000 0.750 408 E HN 0.371 nan 8.360 nan 0.000 0.452 409 Q N -0.088 119.707 119.800 -0.008 0.000 2.084 409 Q HA -0.143 4.205 4.340 0.013 0.000 0.202 409 Q C 2.323 178.316 176.000 -0.012 0.000 0.978 409 Q CA 1.587 57.384 55.803 -0.011 0.000 0.844 409 Q CB 0.108 28.835 28.738 -0.018 0.000 0.898 409 Q HN 0.216 nan 8.270 nan 0.000 0.426 410 V N 0.215 120.121 119.914 -0.014 0.000 2.358 410 V HA -0.189 3.939 4.120 0.013 0.000 0.246 410 V C 2.198 178.290 176.094 -0.002 0.000 1.047 410 V CA 1.961 64.252 62.300 -0.014 0.000 1.035 410 V CB -1.049 30.766 31.823 -0.014 0.000 0.658 410 V HN 0.531 nan 8.190 nan 0.000 0.452 411 G N -1.013 107.789 108.800 0.002 0.000 2.422 411 G HA2 -0.318 3.650 3.960 0.013 0.000 0.218 411 G HA3 -0.318 3.650 3.960 0.013 0.000 0.218 411 G C 1.514 176.423 174.900 0.016 0.000 1.140 411 G CA 0.989 46.095 45.100 0.010 0.000 0.775 411 G HN 0.492 nan 8.290 nan 0.000 0.545 412 Q N 0.202 120.009 119.800 0.012 0.000 2.046 412 Q HA 0.048 4.396 4.340 0.013 0.000 0.200 412 Q C 2.537 178.553 176.000 0.025 0.000 0.975 412 Q CA 1.431 57.244 55.803 0.017 0.000 0.836 412 Q CB -0.345 28.400 28.738 0.013 0.000 0.896 412 Q HN 0.507 nan 8.270 nan 0.000 0.428 413 M N -0.624 118.987 119.600 0.018 0.000 2.132 413 M HA -0.106 4.381 4.480 0.013 0.000 0.263 413 M C 2.019 178.344 176.300 0.041 0.000 1.065 413 M CA 2.005 57.319 55.300 0.023 0.000 1.122 413 M CB -0.313 32.285 32.600 -0.004 0.000 1.365 413 M HN 0.415 nan 8.290 nan 0.000 0.411 414 T N -3.371 111.203 114.554 0.033 0.000 3.051 414 T HA 0.120 4.478 4.350 0.013 0.000 0.255 414 T C 1.427 176.161 174.700 0.057 0.000 1.085 414 T CA 0.406 62.533 62.100 0.044 0.000 1.109 414 T CB -0.016 68.869 68.868 0.028 0.000 0.921 414 T HN 0.167 nan 8.240 nan 0.000 0.488 415 V N 0.639 120.583 119.914 0.050 0.000 3.054 415 V HA 0.396 4.523 4.120 0.013 0.000 0.227 415 V C 2.930 179.059 176.094 0.060 0.000 1.252 415 V CA 0.666 62.999 62.300 0.055 0.000 1.279 415 V CB -0.905 30.942 31.823 0.039 0.000 1.118 415 V HN 0.472 nan 8.190 nan 0.000 0.504 416 G N 1.055 109.882 108.800 0.045 0.000 2.446 416 G HA2 -0.274 3.694 3.960 0.013 0.000 0.217 416 G HA3 -0.274 3.694 3.960 0.013 0.000 0.217 416 G C 1.335 176.263 174.900 0.047 0.000 1.168 416 G CA 1.369 46.493 45.100 0.040 0.000 0.771 416 G HN 0.482 nan 8.290 nan 0.000 0.551 417 N N 1.411 120.142 118.700 0.051 0.000 2.084 417 N HA -0.044 4.704 4.740 0.013 0.000 0.190 417 N C -0.316 175.231 175.510 0.062 0.000 1.030 417 N CA 1.317 54.394 53.050 0.046 0.000 0.849 417 N CB -1.345 37.173 38.487 0.051 0.000 1.012 417 N HN 0.231 nan 8.380 nan 0.000 0.423 418 P HA -0.043 nan 4.420 nan 0.000 0.216 418 P C 1.089 178.536 177.300 0.244 0.000 1.150 418 P CA 1.532 64.811 63.100 0.298 0.000 0.837 418 P CB -0.077 31.805 31.700 0.303 0.000 0.786 419 A N -0.035 122.873 122.820 0.145 0.000 1.908 419 A HA -0.241 4.086 4.320 0.013 0.000 0.218 419 A C 2.413 180.047 177.584 0.084 0.000 1.181 419 A CA 1.907 54.013 52.037 0.115 0.000 0.627 419 A CB -1.136 17.910 19.000 0.076 0.000 0.818 419 A HN 0.081 nan 8.150 nan 0.000 0.445 420 R N -0.782 119.743 120.500 0.041 0.000 2.093 420 R HA 0.123 4.471 4.340 0.013 0.000 0.224 420 R C 2.084 178.361 176.300 -0.037 0.000 1.101 420 R CA 0.937 57.044 56.100 0.012 0.000 0.979 420 R CB -0.286 30.014 30.300 -0.001 0.000 0.877 420 R HN 0.503 nan 8.270 nan 0.000 0.441 421 L N 0.090 121.230 121.223 -0.138 0.000 2.056 421 L HA -0.082 4.265 4.340 0.013 0.000 0.207 421 L C 1.197 177.777 176.870 -0.484 0.000 1.078 421 L CA 1.629 56.246 54.840 -0.372 0.000 0.749 421 L CB -0.054 41.635 42.059 -0.617 0.000 0.901 421 L HN 0.257 nan 8.230 nan 0.000 0.433 422 F N -0.962 119.011 119.950 0.039 0.000 2.717 422 F HA 0.242 4.776 4.527 0.012 0.000 0.295 422 F C 1.613 177.432 175.800 0.031 0.000 1.117 422 F CA -0.013 58.001 58.000 0.023 0.000 1.361 422 F CB -0.167 38.840 39.000 0.012 0.000 1.112 422 F HN -0.007 nan 8.300 nan 0.000 0.594 423 G N 0.000 108.917 108.800 0.195 0.000 5.446 423 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 423 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 423 G CA 0.000 45.212 45.100 0.186 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925