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 3gti_1_A DATA FIRST_RESID 93 DATA SEQUENCE GLVPRGSHMT AQTVTGAVAA AQLGATLPHE HVIFGYPGYA GDVTLGPFDH DATA SEQUENCE AAALASCTET ARALLARGIQ TVVDATPNGC GRNPAFLREV SEATGLQILC DATA SEQUENCE ATGFYYEGGG ATTYFKFRAS LGDAESEIYE MMRTEVTEGI AGTGIRAGVI DATA SEQUENCE XLASSRDAIT PYEQLFFRAA ARVQRETGVP IITHTQEGQQ GPQQAELLTS DATA SEQUENCE LGADPARIMI GHMDGNTDPA YHRETLRHGV SIAFDRIGLQ GLVGTPTDAE 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 3.959 3.960 -0.001 0.000 0.244 93 G C 0.000 174.902 174.900 0.003 0.000 0.946 93 G CA 0.000 45.101 45.100 0.002 0.000 0.502 94 L N 1.273 122.501 121.223 0.007 0.000 2.283 94 L HA 0.711 5.050 4.340 -0.001 0.000 0.287 94 L C 0.177 177.048 176.870 0.001 0.000 1.073 94 L CA -0.585 54.259 54.840 0.006 0.000 0.822 94 L CB 0.913 42.980 42.059 0.014 0.000 1.186 94 L HN 0.537 nan 8.230 nan 0.000 0.436 95 V N 7.826 127.737 119.914 -0.005 0.000 2.612 95 V HA 0.616 4.735 4.120 -0.001 0.000 0.301 95 V C -2.035 174.051 176.094 -0.013 0.000 1.046 95 V CA -2.128 60.165 62.300 -0.012 0.000 0.946 95 V CB 1.697 33.507 31.823 -0.020 0.000 1.003 95 V HN 0.772 nan 8.190 nan 0.000 0.459 96 P HA 0.192 nan 4.420 nan 0.000 0.264 96 P C -1.082 176.213 177.300 -0.008 0.000 1.183 96 P CA 0.317 63.414 63.100 -0.005 0.000 0.763 96 P CB 0.210 31.916 31.700 0.010 0.000 0.807 97 R N 2.351 122.854 120.500 0.004 0.000 2.502 97 R HA 0.675 5.014 4.340 -0.001 0.000 0.300 97 R C 0.066 176.377 176.300 0.017 0.000 0.984 97 R CA -0.339 55.764 56.100 0.005 0.000 0.882 97 R CB 2.036 32.337 30.300 0.003 0.000 1.180 97 R HN 0.843 nan 8.270 nan 0.000 0.444 98 G N 0.999 109.811 108.800 0.022 0.000 2.315 98 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.296 98 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.296 98 G C -0.917 174.015 174.900 0.054 0.000 1.289 98 G CA -0.629 44.490 45.100 0.032 0.000 0.996 98 G HN 0.558 nan 8.290 nan 0.000 0.487 99 S N 0.190 115.925 115.700 0.058 0.000 2.566 99 S HA 0.514 4.984 4.470 -0.001 0.000 0.280 99 S C 0.043 174.725 174.600 0.136 0.000 1.343 99 S CA 0.661 58.908 58.200 0.078 0.000 1.036 99 S CB 1.165 64.398 63.200 0.054 0.000 0.866 99 S HN 1.736 nan 8.310 nan 0.000 0.526 100 H N 1.503 120.579 119.070 0.010 0.000 3.085 100 H HA 0.394 4.949 4.556 -0.002 0.000 0.356 100 H C -0.747 174.589 175.328 0.013 0.000 1.178 100 H CA -0.762 55.293 56.048 0.011 0.000 1.214 100 H CB 1.248 31.015 29.762 0.009 0.000 1.881 100 H HN 0.700 nan 8.280 nan 0.000 0.538 101 M N 1.399 120.718 119.600 -0.469 0.000 1.986 101 M HA 0.321 4.801 4.480 -0.001 0.000 0.159 101 M C -0.224 175.809 176.300 -0.444 0.000 1.430 101 M CA 0.355 55.469 55.300 -0.309 0.000 1.199 101 M CB 0.165 32.652 32.600 -0.188 0.000 0.818 101 M HN 0.646 nan 8.290 nan 0.000 0.450 102 T N -0.067 114.282 114.554 -0.341 0.000 3.087 102 T HA 0.443 4.793 4.350 -0.001 0.000 0.351 102 T C -1.278 173.366 174.700 -0.095 0.000 1.520 102 T CA -0.942 61.062 62.100 -0.160 0.000 1.111 102 T CB 1.339 70.189 68.868 -0.030 0.000 1.353 102 T HN 0.509 nan 8.240 nan 0.000 0.481 103 A N 2.665 125.477 122.820 -0.013 0.000 2.553 103 A HA 0.280 4.599 4.320 -0.001 0.000 0.258 103 A C 0.447 178.031 177.584 0.001 0.000 1.069 103 A CA 0.323 52.375 52.037 0.025 0.000 0.767 103 A CB -0.056 18.985 19.000 0.069 0.000 0.997 103 A HN 0.544 nan 8.150 nan 0.000 0.512 104 Q N 2.540 122.336 119.800 -0.007 0.000 2.465 104 Q HA 0.209 4.548 4.340 -0.001 0.000 0.237 104 Q C 0.656 176.645 176.000 -0.018 0.000 1.051 104 Q CA 0.077 55.871 55.803 -0.015 0.000 0.874 104 Q CB 0.969 29.695 28.738 -0.021 0.000 1.207 104 Q HN 0.937 nan 8.270 nan 0.000 0.508 105 T N -2.836 111.705 114.554 -0.022 0.000 2.788 105 T HA 0.176 4.525 4.350 -0.001 0.000 0.280 105 T C 1.477 176.158 174.700 -0.032 0.000 0.984 105 T CA -0.320 61.759 62.100 -0.035 0.000 0.972 105 T CB 0.754 69.601 68.868 -0.035 0.000 1.039 105 T HN 0.303 nan 8.240 nan 0.000 0.530 106 V N -1.094 118.796 119.914 -0.040 0.000 3.383 106 V HA 0.091 4.211 4.120 -0.001 0.000 0.272 106 V C 1.630 177.707 176.094 -0.028 0.000 1.181 106 V CA 1.366 63.645 62.300 -0.035 0.000 1.171 106 V CB -2.123 29.674 31.823 -0.044 0.000 0.800 106 V HN 1.108 nan 8.190 nan 0.000 0.515 107 T N -3.319 111.219 114.554 -0.026 0.000 3.091 107 T HA 0.655 5.004 4.350 -0.001 0.000 0.277 107 T C 0.698 175.389 174.700 -0.015 0.000 0.996 107 T CA 0.347 62.435 62.100 -0.021 0.000 0.897 107 T CB 0.474 69.328 68.868 -0.023 0.000 1.109 107 T HN 1.600 nan 8.240 nan 0.000 0.534 108 G N 0.723 109.514 108.800 -0.014 0.000 2.353 108 G HA2 0.461 4.420 3.960 -0.001 0.000 0.424 108 G HA3 0.461 4.420 3.960 -0.001 0.000 0.424 108 G C -0.688 174.207 174.900 -0.009 0.000 1.320 108 G CA -0.530 44.564 45.100 -0.010 0.000 0.995 108 G HN 0.751 nan 8.290 nan 0.000 0.580 109 A N -1.255 121.562 122.820 -0.005 0.000 2.386 109 A HA 0.817 5.136 4.320 -0.001 0.000 0.248 109 A C 0.382 177.970 177.584 0.006 0.000 1.082 109 A CA 0.357 52.393 52.037 -0.002 0.000 0.789 109 A CB 1.304 20.303 19.000 -0.001 0.000 1.025 109 A HN 2.304 nan 8.150 nan 0.000 0.490 110 V N 1.069 120.991 119.914 0.014 0.000 2.808 110 V HA 0.663 4.782 4.120 -0.001 0.000 0.308 110 V C 0.236 176.353 176.094 0.039 0.000 1.099 110 V CA -0.108 62.204 62.300 0.021 0.000 0.920 110 V CB 1.608 33.440 31.823 0.015 0.000 1.014 110 V HN 1.728 nan 8.190 nan 0.000 0.425 111 A N 4.628 127.474 122.820 0.042 0.000 2.445 111 A HA 0.660 4.979 4.320 -0.001 0.000 0.242 111 A C 1.600 179.223 177.584 0.065 0.000 1.075 111 A CA 0.491 52.563 52.037 0.058 0.000 0.777 111 A CB 0.758 19.785 19.000 0.046 0.000 1.013 111 A HN 2.131 nan 8.150 nan 0.000 0.493 112 A N 2.177 125.049 122.820 0.086 0.000 1.917 112 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 112 A C 2.325 179.949 177.584 0.067 0.000 1.182 112 A CA 2.558 54.650 52.037 0.092 0.000 0.633 112 A CB -1.047 18.013 19.000 0.099 0.000 0.819 112 A HN 1.823 nan 8.150 nan 0.000 0.448 113 A N -1.533 121.318 122.820 0.052 0.000 2.070 113 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 113 A C 1.887 179.491 177.584 0.035 0.000 1.159 113 A CA 1.547 53.607 52.037 0.039 0.000 0.656 113 A CB -0.270 18.748 19.000 0.030 0.000 0.800 113 A HN 0.499 nan 8.150 nan 0.000 0.453 114 Q N -0.588 119.233 119.800 0.035 0.000 2.360 114 Q HA 0.228 4.567 4.340 -0.001 0.000 0.202 114 Q C 1.699 177.715 176.000 0.026 0.000 0.915 114 Q CA 0.216 56.035 55.803 0.027 0.000 0.943 114 Q CB -0.126 28.626 28.738 0.023 0.000 1.064 114 Q HN 0.721 nan 8.270 nan 0.000 0.511 115 L N -0.440 120.805 121.223 0.036 0.000 2.109 115 L HA -0.024 4.315 4.340 -0.001 0.000 0.207 115 L C 1.239 178.124 176.870 0.025 0.000 1.086 115 L CA 0.851 55.710 54.840 0.031 0.000 0.760 115 L CB -0.804 41.287 42.059 0.054 0.000 0.910 115 L HN 0.320 nan 8.230 nan 0.000 0.437 116 G N -0.235 108.584 108.800 0.032 0.000 2.749 116 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.242 116 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.242 116 G C 0.062 174.982 174.900 0.033 0.000 1.364 116 G CA -0.448 44.669 45.100 0.028 0.000 0.888 116 G HN 0.585 nan 8.290 nan 0.000 0.566 117 A N -0.417 122.421 122.820 0.030 0.000 2.540 117 A HA 0.573 4.893 4.320 -0.001 0.000 0.239 117 A C 0.818 178.422 177.584 0.032 0.000 1.061 117 A CA 1.747 53.804 52.037 0.034 0.000 0.758 117 A CB -0.021 18.998 19.000 0.031 0.000 0.991 117 A HN 1.700 nan 8.150 nan 0.000 0.502 118 T N 2.429 117.005 114.554 0.038 0.000 2.900 118 T HA 0.519 4.869 4.350 -0.001 0.000 0.295 118 T C -0.562 174.159 174.700 0.036 0.000 1.044 118 T CA -0.388 61.723 62.100 0.018 0.000 0.995 118 T CB 1.130 69.987 68.868 -0.019 0.000 1.072 118 T HN 0.467 nan 8.240 nan 0.000 0.473 119 L N 4.546 125.790 121.223 0.035 0.000 2.283 119 L HA 0.326 4.665 4.340 -0.001 0.000 0.281 119 L C -1.303 175.574 176.870 0.012 0.000 1.033 119 L CA -2.099 52.786 54.840 0.074 0.000 0.848 119 L CB 1.713 43.870 42.059 0.163 0.000 1.226 119 L HN 0.452 nan 8.230 nan 0.000 0.429 120 P HA -0.130 nan 4.420 nan 0.000 0.239 120 P C -0.094 177.258 177.300 0.088 0.000 1.184 120 P CA 0.980 64.093 63.100 0.020 0.000 0.760 120 P CB 0.019 31.855 31.700 0.227 0.000 0.884 121 H N -1.047 118.007 119.070 -0.025 0.000 3.289 121 H HA 0.284 4.839 4.556 -0.001 0.000 0.330 121 H C -0.771 174.493 175.328 -0.106 0.000 1.187 121 H CA -0.399 55.612 56.048 -0.063 0.000 1.601 121 H CB 0.787 30.575 29.762 0.043 0.000 1.997 121 H HN -0.225 nan 8.280 nan 0.000 0.489 122 E N 2.530 122.596 120.200 -0.223 0.000 2.459 122 E HA 0.323 4.672 4.350 -0.001 0.000 0.275 122 E C -1.016 175.151 176.600 -0.722 0.000 0.987 122 E CA -0.949 55.302 56.400 -0.248 0.000 0.828 122 E CB 1.968 31.631 29.700 -0.061 0.000 1.428 122 E HN 0.574 nan 8.360 nan 0.000 0.457 123 H N 0.595 119.412 119.070 -0.422 0.000 3.177 123 H HA 0.197 4.752 4.556 -0.002 0.000 0.314 123 H C 0.960 175.784 175.328 -0.839 0.000 1.059 123 H CA -0.183 55.565 56.048 -0.499 0.000 1.515 123 H CB 1.114 30.670 29.762 -0.343 0.000 1.672 123 H HN 0.114 nan 8.280 nan 0.000 0.514 124 V N 3.632 123.030 119.914 -0.860 0.000 2.287 124 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 124 V C 1.316 177.252 176.094 -0.265 0.000 1.053 124 V CA 1.828 63.582 62.300 -0.910 0.000 1.027 124 V CB -0.250 31.270 31.823 -0.503 0.000 0.646 124 V HN 0.649 nan 8.190 nan 0.000 0.447 125 I N -4.236 116.228 120.570 -0.178 0.000 2.769 125 I HA 0.741 4.910 4.170 -0.001 0.000 0.298 125 I C -1.225 174.777 176.117 -0.192 0.000 1.128 125 I CA -0.853 60.364 61.300 -0.138 0.000 1.031 125 I CB 2.522 40.421 38.000 -0.168 0.000 1.235 125 I HN 0.018 nan 8.210 nan 0.000 0.423 126 F N 2.534 122.190 119.950 -0.490 0.000 2.668 126 F HA 0.877 5.403 4.527 -0.002 0.000 0.309 126 F C -0.761 174.686 175.800 -0.588 0.000 1.117 126 F CA -0.197 57.442 58.000 -0.603 0.000 0.951 126 F CB 2.514 41.043 39.000 -0.785 0.000 1.323 126 F HN 0.824 nan 8.300 nan 0.000 0.451 127 G N 2.591 110.729 108.800 -1.103 0.000 2.728 127 G HA2 0.366 4.325 3.960 -0.001 0.000 0.294 127 G HA3 0.366 4.325 3.960 -0.001 0.000 0.294 127 G C -2.255 172.287 174.900 -0.597 0.000 1.398 127 G CA -0.605 44.031 45.100 -0.773 0.000 1.183 127 G HN 0.642 nan 8.290 nan 0.000 0.578 128 Y N 1.502 121.874 120.300 0.120 0.000 2.497 128 Y HA 0.221 4.770 4.550 -0.002 0.000 0.334 128 Y C -1.535 174.485 175.900 0.199 0.000 1.199 128 Y CA -1.182 57.039 58.100 0.200 0.000 1.425 128 Y CB 0.838 39.498 38.460 0.334 0.000 1.291 128 Y HN 0.274 nan 8.280 nan 0.000 0.562 129 P HA -0.029 nan 4.420 nan 0.000 0.260 129 P C 0.535 177.904 177.300 0.115 0.000 1.185 129 P CA 1.802 64.995 63.100 0.155 0.000 0.763 129 P CB 0.265 32.025 31.700 0.101 0.000 0.776 130 G N 3.101 111.899 108.800 -0.003 0.000 2.296 130 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.188 130 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.188 130 G C 0.808 175.662 174.900 -0.078 0.000 1.000 130 G CA 0.171 45.243 45.100 -0.047 0.000 0.672 130 G HN 0.540 nan 8.290 nan 0.000 0.483 131 Y N 0.560 120.871 120.300 0.018 0.000 2.274 131 Y HA 0.329 4.878 4.550 -0.002 0.000 0.290 131 Y C 2.622 178.516 175.900 -0.010 0.000 1.145 131 Y CA 1.586 59.696 58.100 0.018 0.000 1.203 131 Y CB -0.873 37.596 38.460 0.015 0.000 0.984 131 Y HN 0.476 nan 8.280 nan 0.000 0.533 132 A N 1.255 123.399 122.820 -1.128 0.000 2.067 132 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 132 A C 2.351 179.760 177.584 -0.292 0.000 1.158 132 A CA 1.239 52.844 52.037 -0.719 0.000 0.661 132 A CB -1.472 17.059 19.000 -0.782 0.000 0.801 132 A HN 0.640 nan 8.150 nan 0.000 0.452 133 G N -1.238 107.424 108.800 -0.229 0.000 2.744 133 G HA2 0.011 3.970 3.960 -0.001 0.000 0.211 133 G HA3 0.011 3.970 3.960 -0.001 0.000 0.211 133 G C 0.681 175.545 174.900 -0.060 0.000 1.143 133 G CA 0.942 45.971 45.100 -0.118 0.000 0.788 133 G HN 0.456 nan 8.290 nan 0.000 0.534 134 D N -0.470 119.907 120.400 -0.038 0.000 2.559 134 D HA 0.136 4.775 4.640 -0.001 0.000 0.234 134 D C 1.965 178.281 176.300 0.026 0.000 1.226 134 D CA -0.309 53.696 54.000 0.008 0.000 0.830 134 D CB 0.450 41.275 40.800 0.041 0.000 1.028 134 D HN -0.056 nan 8.370 nan 0.000 0.492 135 V N -0.269 119.648 119.914 0.005 0.000 2.392 135 V HA -0.262 3.857 4.120 -0.001 0.000 0.249 135 V C 1.952 178.068 176.094 0.038 0.000 1.059 135 V CA 2.512 64.829 62.300 0.029 0.000 1.051 135 V CB -0.371 31.453 31.823 0.002 0.000 0.658 135 V HN 0.318 nan 8.190 nan 0.000 0.455 136 T N 0.518 115.085 114.554 0.021 0.000 2.684 136 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 136 T C 1.648 176.366 174.700 0.029 0.000 1.036 136 T CA 2.087 64.200 62.100 0.022 0.000 1.148 136 T CB -0.221 68.654 68.868 0.011 0.000 0.863 136 T HN 0.454 nan 8.240 nan 0.000 0.436 137 L N -0.330 120.910 121.223 0.030 0.000 2.590 137 L HA 0.327 4.667 4.340 -0.001 0.000 0.227 137 L C 1.634 178.530 176.870 0.044 0.000 1.099 137 L CA 0.125 54.984 54.840 0.031 0.000 0.872 137 L CB 0.280 42.352 42.059 0.022 0.000 1.088 137 L HN 0.250 nan 8.230 nan 0.000 0.479 138 G N 1.424 110.261 108.800 0.062 0.000 4.959 138 G HA2 0.289 4.248 3.960 -0.001 0.000 0.297 138 G HA3 0.289 4.248 3.960 -0.001 0.000 0.297 138 G C -2.654 172.322 174.900 0.126 0.000 1.351 138 G CA -0.592 44.561 45.100 0.087 0.000 1.016 138 G HN -0.084 nan 8.290 nan 0.000 0.592 139 P HA 0.178 nan 4.420 nan 0.000 0.274 139 P C -0.595 176.841 177.300 0.228 0.000 1.231 139 P CA -0.459 62.733 63.100 0.154 0.000 0.790 139 P CB 1.456 33.220 31.700 0.106 0.000 0.951 140 F N 2.022 122.017 119.950 0.075 0.000 2.472 140 F HA 0.101 4.627 4.527 -0.001 0.000 0.364 140 F C 0.663 176.512 175.800 0.082 0.000 1.090 140 F CA -0.280 57.764 58.000 0.074 0.000 1.188 140 F CB 0.384 39.403 39.000 0.032 0.000 1.105 140 F HN 0.174 nan 8.300 nan 0.000 0.536 141 D N 5.959 126.150 120.400 -0.347 0.000 2.485 141 D HA 0.030 4.669 4.640 -0.001 0.000 0.221 141 D C 1.147 177.024 176.300 -0.705 0.000 1.112 141 D CA 0.072 53.874 54.000 -0.330 0.000 0.911 141 D CB 0.095 40.822 40.800 -0.122 0.000 1.019 141 D HN 0.674 nan 8.370 nan 0.000 0.516 142 H N 3.976 122.594 119.070 -0.753 0.000 2.289 142 H HA -0.206 4.349 4.556 -0.002 0.000 0.296 142 H C 1.399 176.555 175.328 -0.286 0.000 1.091 142 H CA 2.191 57.867 56.048 -0.621 0.000 1.274 142 H CB 0.090 29.750 29.762 -0.170 0.000 1.364 142 H HN 0.484 nan 8.280 nan 0.000 0.490 143 A N 1.239 124.130 122.820 0.118 0.000 1.873 143 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 143 A C 2.813 180.383 177.584 -0.024 0.000 1.193 143 A CA 2.612 54.708 52.037 0.099 0.000 0.629 143 A CB -1.344 17.677 19.000 0.035 0.000 0.826 143 A HN 0.609 nan 8.150 nan 0.000 0.447 144 A N -0.506 122.257 122.820 -0.096 0.000 1.933 144 A HA 0.164 4.483 4.320 -0.001 0.000 0.218 144 A C 2.491 179.952 177.584 -0.205 0.000 1.175 144 A CA 2.214 54.192 52.037 -0.099 0.000 0.628 144 A CB -0.946 18.021 19.000 -0.054 0.000 0.814 144 A HN 1.075 nan 8.150 nan 0.000 0.444 145 A N -0.633 121.914 122.820 -0.454 0.000 1.872 145 A HA 0.046 4.365 4.320 -0.001 0.000 0.214 145 A C 2.082 179.575 177.584 -0.152 0.000 1.187 145 A CA 1.576 53.169 52.037 -0.741 0.000 0.614 145 A CB -0.628 17.689 19.000 -1.138 0.000 0.826 145 A HN 0.664 nan 8.150 nan 0.000 0.442 146 L N -0.268 120.938 121.223 -0.029 0.000 2.131 146 L HA -0.041 4.298 4.340 -0.001 0.000 0.210 146 L C 2.510 179.385 176.870 0.008 0.000 1.092 146 L CA 2.007 56.886 54.840 0.064 0.000 0.759 146 L CB -0.631 41.467 42.059 0.065 0.000 0.903 146 L HN 0.345 nan 8.230 nan 0.000 0.435 147 A N -2.064 120.750 122.820 -0.010 0.000 1.930 147 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 147 A C 2.469 180.046 177.584 -0.012 0.000 1.176 147 A CA 1.407 53.438 52.037 -0.011 0.000 0.632 147 A CB -0.835 18.158 19.000 -0.011 0.000 0.819 147 A HN 0.463 nan 8.150 nan 0.000 0.445 148 S N -0.941 114.752 115.700 -0.012 0.000 2.355 148 S HA -0.178 4.291 4.470 -0.001 0.000 0.222 148 S C 2.008 176.629 174.600 0.034 0.000 1.031 148 S CA 1.620 59.827 58.200 0.013 0.000 0.993 148 S CB -0.728 62.502 63.200 0.049 0.000 0.859 148 S HN 0.653 nan 8.310 nan 0.000 0.453 149 C N 1.702 121.066 119.300 0.106 0.000 2.429 149 C HA -0.025 4.435 4.460 -0.001 0.000 0.277 149 C C 3.092 178.136 174.990 0.089 0.000 1.262 149 C CA 1.478 60.628 59.018 0.220 0.000 1.733 149 C CB -1.751 26.215 27.740 0.377 0.000 2.010 149 C HN 0.882 nan 8.230 nan 0.000 0.483 150 T N -0.531 114.033 114.554 0.017 0.000 2.867 150 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 150 T C 1.611 176.273 174.700 -0.064 0.000 1.057 150 T CA 1.670 63.754 62.100 -0.026 0.000 1.136 150 T CB -0.432 68.413 68.868 -0.039 0.000 0.874 150 T HN 0.732 nan 8.240 nan 0.000 0.466 151 E N 1.103 121.262 120.200 -0.068 0.000 2.017 151 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 151 E C 2.242 178.740 176.600 -0.169 0.000 0.997 151 E CA 1.747 58.090 56.400 -0.096 0.000 0.804 151 E CB -0.450 29.203 29.700 -0.080 0.000 0.757 151 E HN 0.499 nan 8.360 nan 0.000 0.448 152 T N 0.929 115.334 114.554 -0.249 0.000 2.684 152 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 152 T C 1.851 176.248 174.700 -0.506 0.000 1.036 152 T CA 1.601 63.414 62.100 -0.478 0.000 1.148 152 T CB -0.463 67.898 68.868 -0.846 0.000 0.863 152 T HN 0.393 nan 8.240 nan 0.000 0.436 153 A N 1.978 124.562 122.820 -0.393 0.000 1.873 153 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 153 A C 2.340 179.839 177.584 -0.141 0.000 1.193 153 A CA 1.878 53.791 52.037 -0.207 0.000 0.629 153 A CB -0.630 18.366 19.000 -0.007 0.000 0.826 153 A HN 0.481 nan 8.150 nan 0.000 0.447 154 R N -0.636 119.795 120.500 -0.116 0.000 2.127 154 R HA -0.101 4.238 4.340 -0.001 0.000 0.238 154 R C 2.331 178.575 176.300 -0.094 0.000 1.134 154 R CA 1.114 57.163 56.100 -0.085 0.000 0.975 154 R CB -0.467 29.790 30.300 -0.071 0.000 0.865 154 R HN 0.546 nan 8.270 nan 0.000 0.447 155 A N 0.991 123.730 122.820 -0.136 0.000 1.968 155 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 155 A C 2.111 179.630 177.584 -0.108 0.000 1.169 155 A CA 0.861 52.823 52.037 -0.126 0.000 0.638 155 A CB -0.249 18.651 19.000 -0.167 0.000 0.812 155 A HN 0.152 nan 8.150 nan 0.000 0.446 156 L N -0.773 120.373 121.223 -0.129 0.000 2.044 156 L HA -0.092 4.247 4.340 -0.001 0.000 0.205 156 L C 2.480 179.328 176.870 -0.036 0.000 1.075 156 L CA 0.837 55.630 54.840 -0.077 0.000 0.747 156 L CB -0.518 41.496 42.059 -0.074 0.000 0.903 156 L HN 0.343 nan 8.230 nan 0.000 0.435 157 L N -0.138 121.062 121.223 -0.038 0.000 2.079 157 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 157 L C 2.811 179.669 176.870 -0.021 0.000 1.081 157 L CA 1.137 55.965 54.840 -0.021 0.000 0.752 157 L CB -0.719 41.326 42.059 -0.023 0.000 0.896 157 L HN 0.263 nan 8.230 nan 0.000 0.433 158 A N -0.136 122.665 122.820 -0.031 0.000 2.019 158 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 158 A C 2.097 179.671 177.584 -0.016 0.000 1.164 158 A CA 1.155 53.176 52.037 -0.026 0.000 0.644 158 A CB -0.340 18.639 19.000 -0.035 0.000 0.805 158 A HN 0.371 nan 8.150 nan 0.000 0.449 159 R N -1.413 119.079 120.500 -0.014 0.000 2.426 159 R HA 0.257 4.596 4.340 -0.001 0.000 0.263 159 R C 1.182 177.486 176.300 0.006 0.000 0.961 159 R CA 0.467 56.566 56.100 -0.001 0.000 1.086 159 R CB -0.037 30.266 30.300 0.005 0.000 1.186 159 R HN 0.624 nan 8.270 nan 0.000 0.537 160 G N 1.458 110.260 108.800 0.003 0.000 2.205 160 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.261 160 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.261 160 G C 0.331 175.239 174.900 0.014 0.000 0.980 160 G CA -0.219 44.885 45.100 0.008 0.000 0.632 160 G HN 0.318 nan 8.290 nan 0.000 0.533 161 I N 1.410 121.991 120.570 0.017 0.000 2.494 161 I HA 0.112 4.281 4.170 -0.001 0.000 0.289 161 I C 1.544 177.674 176.117 0.021 0.000 1.106 161 I CA 0.317 61.633 61.300 0.027 0.000 1.369 161 I CB 1.029 39.055 38.000 0.043 0.000 1.410 161 I HN 0.234 nan 8.210 nan 0.000 0.523 162 Q N 3.378 123.189 119.800 0.018 0.000 2.396 162 Q HA 0.125 4.465 4.340 -0.001 0.000 0.209 162 Q C -0.225 175.781 176.000 0.009 0.000 0.906 162 Q CA 0.603 56.414 55.803 0.012 0.000 0.927 162 Q CB 0.771 29.515 28.738 0.010 0.000 1.069 162 Q HN 0.657 nan 8.270 nan 0.000 0.523 163 T N -0.003 114.555 114.554 0.007 0.000 2.933 163 T HA 0.502 4.851 4.350 -0.001 0.000 0.305 163 T C -1.124 173.561 174.700 -0.025 0.000 1.092 163 T CA -0.465 61.624 62.100 -0.019 0.000 1.008 163 T CB 2.472 71.311 68.868 -0.048 0.000 1.102 163 T HN -0.236 nan 8.240 nan 0.000 0.469 164 V N 2.525 122.414 119.914 -0.041 0.000 2.709 164 V HA 0.537 4.656 4.120 -0.001 0.000 0.308 164 V C -0.583 175.411 176.094 -0.167 0.000 1.062 164 V CA -0.780 61.489 62.300 -0.051 0.000 0.901 164 V CB 2.285 34.147 31.823 0.065 0.000 1.003 164 V HN 0.755 nan 8.190 nan 0.000 0.425 165 V N 3.552 123.325 119.914 -0.234 0.000 2.350 165 V HA 0.330 4.449 4.120 -0.001 0.000 0.276 165 V C -0.084 175.833 176.094 -0.295 0.000 1.028 165 V CA -0.482 61.632 62.300 -0.310 0.000 0.860 165 V CB 1.462 33.014 31.823 -0.452 0.000 0.990 165 V HN 0.876 nan 8.190 nan 0.000 0.453 166 D N 4.518 124.747 120.400 -0.285 0.000 2.295 166 D HA 0.352 4.991 4.640 -0.001 0.000 0.248 166 D C 0.511 176.618 176.300 -0.321 0.000 1.154 166 D CA -0.221 53.574 54.000 -0.341 0.000 0.857 166 D CB 2.054 42.691 40.800 -0.273 0.000 1.117 166 D HN 0.608 nan 8.370 nan 0.000 0.468 167 A N 3.460 125.974 122.820 -0.511 0.000 2.507 167 A HA 0.159 4.478 4.320 -0.001 0.000 0.270 167 A C 0.689 178.246 177.584 -0.045 0.000 1.318 167 A CA -0.360 51.437 52.037 -0.401 0.000 0.924 167 A CB -0.122 18.357 19.000 -0.868 0.000 1.061 167 A HN 0.472 nan 8.150 nan 0.000 0.516 168 T N 3.711 118.314 114.554 0.082 0.000 2.784 168 T HA 0.298 4.647 4.350 -0.001 0.000 0.291 168 T C -2.493 172.159 174.700 -0.080 0.000 0.942 168 T CA -0.410 61.758 62.100 0.114 0.000 1.161 168 T CB 0.453 69.343 68.868 0.036 0.000 0.885 168 T HN 0.214 nan 8.240 nan 0.000 0.534 169 P HA 0.130 nan 4.420 nan 0.000 0.269 169 P C 0.735 177.875 177.300 -0.268 0.000 1.215 169 P CA -0.427 62.564 63.100 -0.181 0.000 0.780 169 P CB 0.513 32.085 31.700 -0.213 0.000 0.898 170 N N 1.210 119.730 118.700 -0.300 0.000 2.192 170 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 170 N C 1.834 177.068 175.510 -0.461 0.000 1.013 170 N CA 1.974 54.804 53.050 -0.367 0.000 0.863 170 N CB -0.926 37.335 38.487 -0.376 0.000 0.990 170 N HN 0.590 nan 8.380 nan 0.000 0.430 171 G N -1.253 107.187 108.800 -0.600 0.000 2.777 171 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.211 171 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.211 171 G C 0.713 175.469 174.900 -0.240 0.000 1.149 171 G CA 0.044 44.910 45.100 -0.390 0.000 0.785 171 G HN 0.342 nan 8.290 nan 0.000 0.536 172 C N 1.298 120.375 119.300 -0.372 0.000 2.319 172 C HA 0.558 5.017 4.460 -0.001 0.000 0.350 172 C C 1.927 176.480 174.990 -0.727 0.000 1.326 172 C CA -0.114 58.526 59.018 -0.630 0.000 1.737 172 C CB -1.302 25.825 27.740 -1.022 0.000 1.988 172 C HN 0.702 nan 8.230 nan 0.000 0.582 173 G N 1.196 109.768 108.800 -0.379 0.000 2.176 173 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.232 173 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.232 173 G C 0.389 175.099 174.900 -0.316 0.000 0.986 173 G CA -0.069 44.787 45.100 -0.406 0.000 0.643 173 G HN 0.621 nan 8.290 nan 0.000 0.522 174 R N 0.831 121.175 120.500 -0.260 0.000 2.486 174 R HA 0.092 4.431 4.340 -0.001 0.000 0.304 174 R C -0.465 175.750 176.300 -0.142 0.000 0.913 174 R CA 0.779 56.772 56.100 -0.179 0.000 1.124 174 R CB -0.027 30.186 30.300 -0.145 0.000 0.891 174 R HN 0.224 nan 8.270 nan 0.000 0.410 175 N N 5.980 124.617 118.700 -0.106 0.000 2.690 175 N HA 0.180 4.919 4.740 -0.001 0.000 0.255 175 N C -2.371 173.156 175.510 0.028 0.000 1.195 175 N CA -1.634 51.383 53.050 -0.054 0.000 0.790 175 N CB 1.788 40.208 38.487 -0.113 0.000 1.216 175 N HN 0.368 nan 8.380 nan 0.000 0.528 176 P HA -0.079 nan 4.420 nan 0.000 0.215 176 P C 1.205 178.526 177.300 0.035 0.000 1.157 176 P CA 1.347 64.453 63.100 0.010 0.000 0.868 176 P CB 0.373 32.070 31.700 -0.005 0.000 0.788 177 A N -0.965 121.889 122.820 0.057 0.000 1.892 177 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 177 A C 2.172 179.821 177.584 0.108 0.000 1.188 177 A CA 1.846 53.928 52.037 0.075 0.000 0.631 177 A CB -1.896 17.159 19.000 0.091 0.000 0.822 177 A HN 0.189 nan 8.150 nan 0.000 0.447 178 F N 0.012 119.972 119.950 0.015 0.000 2.075 178 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 178 F C 1.843 177.639 175.800 -0.008 0.000 1.113 178 F CA 1.625 59.639 58.000 0.023 0.000 1.218 178 F CB -0.402 38.596 39.000 -0.002 0.000 0.984 178 F HN 0.146 nan 8.300 nan 0.000 0.472 179 L N 1.158 122.382 121.223 0.002 0.000 2.021 179 L HA -0.257 4.083 4.340 -0.001 0.000 0.215 179 L C 2.692 179.460 176.870 -0.169 0.000 1.074 179 L CA 1.978 56.750 54.840 -0.113 0.000 0.760 179 L CB -1.247 40.789 42.059 -0.038 0.000 0.889 179 L HN 0.233 nan 8.230 nan 0.000 0.433 180 R N -0.443 119.996 120.500 -0.100 0.000 2.120 180 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 180 R C 2.076 178.307 176.300 -0.114 0.000 1.123 180 R CA 1.456 57.507 56.100 -0.082 0.000 0.975 180 R CB -0.066 30.212 30.300 -0.037 0.000 0.866 180 R HN 0.507 nan 8.270 nan 0.000 0.446 181 E N -0.237 119.860 120.200 -0.171 0.000 2.051 181 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 181 E C 1.998 178.456 176.600 -0.236 0.000 0.991 181 E CA 1.627 57.917 56.400 -0.183 0.000 0.799 181 E CB 0.028 29.601 29.700 -0.212 0.000 0.748 181 E HN 0.149 nan 8.360 nan 0.000 0.449 182 V N 0.883 120.564 119.914 -0.389 0.000 2.343 182 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 182 V C 2.432 178.452 176.094 -0.124 0.000 1.051 182 V CA 1.929 64.065 62.300 -0.274 0.000 1.036 182 V CB -0.497 31.158 31.823 -0.279 0.000 0.654 182 V HN 0.259 nan 8.190 nan 0.000 0.451 183 S N -0.355 115.279 115.700 -0.110 0.000 2.355 183 S HA -0.234 4.235 4.470 -0.001 0.000 0.222 183 S C 1.972 176.542 174.600 -0.050 0.000 1.031 183 S CA 1.906 60.070 58.200 -0.059 0.000 0.993 183 S CB -0.262 62.904 63.200 -0.056 0.000 0.859 183 S HN 0.714 nan 8.310 nan 0.000 0.453 184 E N 0.483 120.648 120.200 -0.058 0.000 2.204 184 E HA -0.030 4.319 4.350 -0.001 0.000 0.194 184 E C 2.223 178.800 176.600 -0.039 0.000 0.989 184 E CA 0.913 57.288 56.400 -0.042 0.000 0.824 184 E CB -0.231 29.447 29.700 -0.038 0.000 0.756 184 E HN 0.646 nan 8.360 nan 0.000 0.477 185 A N 0.713 123.502 122.820 -0.051 0.000 1.930 185 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 185 A C 2.343 179.907 177.584 -0.035 0.000 1.176 185 A CA 1.761 53.773 52.037 -0.042 0.000 0.632 185 A CB -0.413 18.555 19.000 -0.053 0.000 0.819 185 A HN 0.361 nan 8.150 nan 0.000 0.445 186 T N -5.805 108.728 114.554 -0.035 0.000 3.042 186 T HA 0.433 4.782 4.350 -0.001 0.000 0.245 186 T C 1.463 176.150 174.700 -0.021 0.000 1.029 186 T CA 1.231 63.315 62.100 -0.027 0.000 1.120 186 T CB 0.322 69.175 68.868 -0.025 0.000 0.917 186 T HN 1.620 nan 8.240 nan 0.000 0.467 187 G N 1.076 109.864 108.800 -0.019 0.000 2.179 187 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.220 187 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.220 187 G C -0.196 174.699 174.900 -0.008 0.000 0.990 187 G CA -0.086 45.006 45.100 -0.014 0.000 0.646 187 G HN 0.742 nan 8.290 nan 0.000 0.517 188 L N 1.571 122.793 121.223 -0.003 0.000 2.416 188 L HA 0.623 4.962 4.340 -0.001 0.000 0.272 188 L C 0.513 177.385 176.870 0.002 0.000 1.161 188 L CA -0.028 54.819 54.840 0.012 0.000 0.845 188 L CB 0.683 42.769 42.059 0.045 0.000 1.119 188 L HN 0.330 nan 8.230 nan 0.000 0.464 189 Q N 5.542 125.341 119.800 -0.002 0.000 2.256 189 Q HA 0.600 4.939 4.340 -0.001 0.000 0.254 189 Q C -1.137 174.844 176.000 -0.032 0.000 0.916 189 Q CA -0.089 55.702 55.803 -0.019 0.000 0.932 189 Q CB 1.781 30.507 28.738 -0.020 0.000 1.207 189 Q HN 0.597 nan 8.270 nan 0.000 0.426 190 I N 2.843 123.383 120.570 -0.051 0.000 2.582 190 I HA 0.358 4.527 4.170 -0.001 0.000 0.292 190 I C -1.196 174.864 176.117 -0.095 0.000 1.066 190 I CA -0.982 60.269 61.300 -0.081 0.000 1.053 190 I CB 1.468 39.416 38.000 -0.087 0.000 1.241 190 I HN 0.304 nan 8.210 nan 0.000 0.421 191 L N 5.412 126.557 121.223 -0.129 0.000 2.330 191 L HA 0.677 5.017 4.340 -0.001 0.000 0.271 191 L C -0.104 176.693 176.870 -0.121 0.000 1.013 191 L CA -0.375 54.399 54.840 -0.111 0.000 0.816 191 L CB 1.698 43.680 42.059 -0.128 0.000 1.287 191 L HN 0.794 nan 8.230 nan 0.000 0.435 192 C N -0.629 118.618 119.300 -0.087 0.000 2.771 192 C HA 1.016 5.475 4.460 -0.001 0.000 0.333 192 C C 0.290 175.245 174.990 -0.060 0.000 1.267 192 C CA -0.797 58.168 59.018 -0.088 0.000 1.721 192 C CB 1.072 28.768 27.740 -0.072 0.000 2.222 192 C HN 1.010 nan 8.230 nan 0.000 0.485 193 A N 0.415 123.200 122.820 -0.058 0.000 2.326 193 A HA 0.911 5.230 4.320 -0.001 0.000 0.303 193 A C -0.070 177.512 177.584 -0.003 0.000 1.164 193 A CA -0.275 51.747 52.037 -0.025 0.000 0.929 193 A CB 0.896 19.878 19.000 -0.030 0.000 1.363 193 A HN 1.467 nan 8.150 nan 0.000 0.498 194 T N -1.574 112.997 114.554 0.028 0.000 3.032 194 T HA 0.628 4.977 4.350 -0.001 0.000 0.312 194 T C -0.474 174.298 174.700 0.119 0.000 1.078 194 T CA 0.625 62.765 62.100 0.066 0.000 1.028 194 T CB 0.766 69.667 68.868 0.055 0.000 1.091 194 T HN 2.504 nan 8.240 nan 0.000 0.457 195 G N 2.885 111.814 108.800 0.215 0.000 2.347 195 G HA2 0.352 4.311 3.960 -0.001 0.000 0.321 195 G HA3 0.352 4.311 3.960 -0.001 0.000 0.321 195 G C -2.082 173.050 174.900 0.388 0.000 1.412 195 G CA -0.896 44.405 45.100 0.335 0.000 0.990 195 G HN 0.592 nan 8.290 nan 0.000 0.637 196 F N -0.450 119.506 119.950 0.011 0.000 2.557 196 F HA 0.775 5.301 4.527 -0.001 0.000 0.336 196 F C 0.412 176.213 175.800 0.001 0.000 1.058 196 F CA -1.035 56.949 58.000 -0.027 0.000 0.988 196 F CB 1.301 40.240 39.000 -0.102 0.000 1.275 196 F HN 0.533 nan 8.300 nan 0.000 0.488 197 Y N 0.957 121.325 120.300 0.114 0.000 2.289 197 Y HA 0.191 4.740 4.550 -0.002 0.000 0.332 197 Y C 0.079 176.064 175.900 0.140 0.000 1.324 197 Y CA -1.921 56.255 58.100 0.127 0.000 1.478 197 Y CB 0.219 38.764 38.460 0.142 0.000 1.378 197 Y HN 0.534 nan 8.280 nan 0.000 0.558 198 Y N -0.129 120.075 120.300 -0.159 0.000 2.607 198 Y HA 0.052 4.601 4.550 -0.002 0.000 0.348 198 Y C 1.545 177.435 175.900 -0.017 0.000 1.261 198 Y CA -0.004 58.035 58.100 -0.100 0.000 1.480 198 Y CB 0.300 38.621 38.460 -0.232 0.000 1.358 198 Y HN 0.777 nan 8.280 nan 0.000 0.630 199 E N 2.041 122.246 120.200 0.008 0.000 2.108 199 E HA -0.239 4.110 4.350 -0.001 0.000 0.203 199 E C 2.104 178.470 176.600 -0.391 0.000 1.022 199 E CA 1.925 58.213 56.400 -0.187 0.000 0.823 199 E CB -0.582 29.077 29.700 -0.069 0.000 0.744 199 E HN 1.074 nan 8.360 nan 0.000 0.456 200 G N -1.288 107.158 108.800 -0.590 0.000 2.650 200 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.214 200 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.214 200 G C 1.075 175.535 174.900 -0.733 0.000 1.136 200 G CA 0.528 45.283 45.100 -0.574 0.000 0.789 200 G HN 0.376 nan 8.290 nan 0.000 0.536 201 G N -0.778 107.271 108.800 -1.252 0.000 3.342 201 G HA2 0.480 4.439 3.960 -0.001 0.000 0.252 201 G HA3 0.480 4.439 3.960 -0.001 0.000 0.252 201 G C 0.577 175.473 174.900 -0.007 0.000 1.011 201 G CA 0.539 45.337 45.100 -0.503 0.000 0.869 201 G HN 0.557 nan 8.290 nan 0.000 0.514 202 G N -0.511 108.233 108.800 -0.094 0.000 2.552 202 G HA2 0.524 4.483 3.960 -0.001 0.000 0.318 202 G HA3 0.524 4.483 3.960 -0.001 0.000 0.318 202 G C 0.003 174.976 174.900 0.121 0.000 1.240 202 G CA -0.024 45.181 45.100 0.175 0.000 1.002 202 G HN 0.530 nan 8.290 nan 0.000 0.493 203 A N 0.169 123.102 122.820 0.188 0.000 3.056 203 A HA 0.436 4.755 4.320 -0.001 0.000 0.274 203 A C 1.501 179.310 177.584 0.375 0.000 1.661 203 A CA 0.486 52.642 52.037 0.198 0.000 1.363 203 A CB -0.732 18.346 19.000 0.131 0.000 1.139 203 A HN 1.001 nan 8.150 nan 0.000 0.598 204 T N -1.960 112.717 114.554 0.206 0.000 3.113 204 T HA -0.067 4.282 4.350 -0.001 0.000 0.256 204 T C 1.547 176.331 174.700 0.140 0.000 1.131 204 T CA 1.602 63.782 62.100 0.135 0.000 1.074 204 T CB -0.435 68.173 68.868 -0.434 0.000 0.944 204 T HN 0.357 nan 8.240 nan 0.000 0.516 205 T N 0.935 115.580 114.554 0.151 0.000 2.684 205 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 205 T C 1.259 176.118 174.700 0.265 0.000 1.036 205 T CA 1.593 63.781 62.100 0.147 0.000 1.148 205 T CB -0.683 68.236 68.868 0.085 0.000 0.863 205 T HN 0.503 nan 8.240 nan 0.000 0.436 206 Y N 1.238 121.637 120.300 0.164 0.000 1.956 206 Y HA -0.273 4.276 4.550 -0.001 0.000 0.258 206 Y C 1.979 177.951 175.900 0.120 0.000 1.152 206 Y CA 1.361 59.524 58.100 0.105 0.000 1.093 206 Y CB -0.903 37.567 38.460 0.017 0.000 0.945 206 Y HN 0.233 nan 8.280 nan 0.000 0.488 207 F N 0.103 120.215 119.950 0.270 0.000 2.325 207 F HA -0.092 4.434 4.527 -0.002 0.000 0.299 207 F C 2.499 178.444 175.800 0.242 0.000 1.090 207 F CA 1.430 59.486 58.000 0.095 0.000 1.392 207 F CB -0.278 38.773 39.000 0.086 0.000 1.053 207 F HN 0.033 nan 8.300 nan 0.000 0.521 208 K N -0.013 120.747 120.400 0.599 0.000 2.147 208 K HA -0.221 4.098 4.320 -0.001 0.000 0.205 208 K C 2.027 178.781 176.600 0.257 0.000 1.049 208 K CA 1.344 57.897 56.287 0.442 0.000 0.936 208 K CB -0.266 32.342 32.500 0.180 0.000 0.722 208 K HN 0.272 nan 8.250 nan 0.000 0.446 209 F N 1.493 121.479 119.950 0.060 0.000 2.118 209 F HA -0.026 4.501 4.527 -0.001 0.000 0.293 209 F C 1.884 177.644 175.800 -0.066 0.000 1.102 209 F CA 1.102 59.090 58.000 -0.020 0.000 1.247 209 F CB -0.140 38.826 39.000 -0.057 0.000 1.017 209 F HN -0.127 nan 8.300 nan 0.000 0.475 210 R N 0.723 120.982 120.500 -0.400 0.000 2.127 210 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 210 R C 2.367 178.491 176.300 -0.294 0.000 1.134 210 R CA 1.128 56.922 56.100 -0.509 0.000 0.975 210 R CB -1.124 28.937 30.300 -0.397 0.000 0.865 210 R HN 0.442 nan 8.270 nan 0.000 0.447 211 A N 1.629 124.379 122.820 -0.117 0.000 1.902 211 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 211 A C 2.328 179.850 177.584 -0.103 0.000 1.181 211 A CA 1.996 53.998 52.037 -0.057 0.000 0.623 211 A CB -0.532 18.500 19.000 0.052 0.000 0.818 211 A HN 0.458 nan 8.150 nan 0.000 0.443 212 S N -0.396 115.220 115.700 -0.139 0.000 2.447 212 S HA 0.012 4.482 4.470 -0.001 0.000 0.233 212 S C 1.691 176.177 174.600 -0.190 0.000 1.006 212 S CA 1.328 59.450 58.200 -0.130 0.000 0.957 212 S CB -0.465 62.682 63.200 -0.089 0.000 0.773 212 S HN 0.455 nan 8.310 nan 0.000 0.507 213 L N 0.366 121.399 121.223 -0.315 0.000 2.354 213 L HA 0.401 4.740 4.340 -0.001 0.000 0.212 213 L C 1.499 178.261 176.870 -0.180 0.000 1.091 213 L CA 0.497 55.168 54.840 -0.282 0.000 0.828 213 L CB -0.278 41.518 42.059 -0.438 0.000 0.973 213 L HN 0.586 nan 8.230 nan 0.000 0.461 214 G N -1.495 107.207 108.800 -0.163 0.000 2.588 214 G HA2 0.044 4.003 3.960 -0.001 0.000 0.281 214 G HA3 0.044 4.003 3.960 -0.001 0.000 0.281 214 G C -1.676 173.171 174.900 -0.089 0.000 1.223 214 G CA -0.383 44.653 45.100 -0.108 0.000 0.871 214 G HN -0.164 nan 8.290 nan 0.000 0.492 215 D N 1.012 121.370 120.400 -0.070 0.000 2.558 215 D HA 0.523 5.163 4.640 -0.001 0.000 0.221 215 D C 1.456 177.716 176.300 -0.068 0.000 1.143 215 D CA 0.469 54.429 54.000 -0.067 0.000 1.010 215 D CB 0.587 41.354 40.800 -0.055 0.000 1.068 215 D HN 0.538 nan 8.370 nan 0.000 0.511 216 A N 3.141 125.911 122.820 -0.083 0.000 1.930 216 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 216 A C 1.986 179.430 177.584 -0.235 0.000 1.175 216 A CA 1.015 53.000 52.037 -0.087 0.000 0.627 216 A CB -0.354 18.614 19.000 -0.054 0.000 0.815 216 A HN 0.599 nan 8.150 nan 0.000 0.443 217 E N -0.126 119.935 120.200 -0.231 0.000 2.070 217 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 217 E C 2.198 178.694 176.600 -0.173 0.000 1.004 217 E CA 1.527 57.767 56.400 -0.265 0.000 0.805 217 E CB -0.195 29.396 29.700 -0.180 0.000 0.744 217 E HN 0.527 nan 8.360 nan 0.000 0.451 218 S N -0.017 115.626 115.700 -0.095 0.000 2.368 218 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 218 S C 1.736 176.377 174.600 0.068 0.000 1.030 218 S CA 1.300 59.502 58.200 0.004 0.000 0.999 218 S CB -0.156 63.036 63.200 -0.014 0.000 0.844 218 S HN 0.309 nan 8.310 nan 0.000 0.459 219 E N 0.341 120.540 120.200 -0.003 0.000 2.077 219 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 219 E C 2.018 178.585 176.600 -0.054 0.000 0.989 219 E CA 1.420 57.846 56.400 0.043 0.000 0.800 219 E CB -0.269 29.526 29.700 0.159 0.000 0.746 219 E HN 0.562 nan 8.360 nan 0.000 0.452 220 I N 0.548 120.921 120.570 -0.328 0.000 2.315 220 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 220 I C 2.497 178.475 176.117 -0.231 0.000 1.117 220 I CA 1.007 61.983 61.300 -0.540 0.000 1.404 220 I CB -0.274 37.100 38.000 -1.044 0.000 1.071 220 I HN 0.149 nan 8.210 nan 0.000 0.419 221 Y N 1.932 122.095 120.300 -0.228 0.000 2.181 221 Y HA -0.243 4.306 4.550 -0.001 0.000 0.288 221 Y C 2.291 178.149 175.900 -0.070 0.000 1.146 221 Y CA 1.631 59.652 58.100 -0.131 0.000 1.164 221 Y CB -0.346 38.047 38.460 -0.112 0.000 0.982 221 Y HN 0.167 nan 8.280 nan 0.000 0.515 222 E N 0.270 120.285 120.200 -0.308 0.000 2.077 222 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 222 E C 2.305 178.779 176.600 -0.210 0.000 0.989 222 E CA 1.530 57.735 56.400 -0.325 0.000 0.800 222 E CB -0.277 29.392 29.700 -0.053 0.000 0.746 222 E HN 0.669 nan 8.360 nan 0.000 0.452 223 M N 0.359 119.902 119.600 -0.095 0.000 2.067 223 M HA -0.209 4.270 4.480 -0.001 0.000 0.260 223 M C 2.204 178.476 176.300 -0.047 0.000 1.069 223 M CA 1.603 56.898 55.300 -0.008 0.000 1.117 223 M CB -0.049 32.609 32.600 0.097 0.000 1.334 223 M HN 0.096 nan 8.290 nan 0.000 0.407 224 M N -0.389 119.159 119.600 -0.087 0.000 2.065 224 M HA -0.240 4.240 4.480 -0.001 0.000 0.259 224 M C 2.467 178.693 176.300 -0.124 0.000 1.069 224 M CA 1.948 57.206 55.300 -0.071 0.000 1.110 224 M CB -0.713 31.848 32.600 -0.065 0.000 1.328 224 M HN 0.344 nan 8.290 nan 0.000 0.405 225 R N -0.204 120.138 120.500 -0.262 0.000 2.091 225 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 225 R C 1.921 178.128 176.300 -0.156 0.000 1.136 225 R CA 2.118 58.059 56.100 -0.264 0.000 0.959 225 R CB -0.364 29.627 30.300 -0.514 0.000 0.856 225 R HN 0.390 nan 8.270 nan 0.000 0.437 226 T N 0.593 115.064 114.554 -0.139 0.000 2.737 226 T HA -0.092 4.258 4.350 -0.001 0.000 0.265 226 T C 1.467 176.141 174.700 -0.043 0.000 1.038 226 T CA 1.331 63.387 62.100 -0.074 0.000 1.144 226 T CB -0.140 68.697 68.868 -0.051 0.000 0.866 226 T HN 0.419 nan 8.240 nan 0.000 0.434 227 E N 0.354 120.535 120.200 -0.031 0.000 2.265 227 E HA -0.051 4.298 4.350 -0.001 0.000 0.196 227 E C 1.969 178.559 176.600 -0.018 0.000 0.996 227 E CA 0.594 56.987 56.400 -0.011 0.000 0.832 227 E CB -0.034 29.672 29.700 0.011 0.000 0.756 227 E HN 0.229 nan 8.360 nan 0.000 0.491 228 V N 0.533 120.429 119.914 -0.031 0.000 3.471 228 V HA -0.074 4.045 4.120 -0.001 0.000 0.258 228 V C 2.061 178.136 176.094 -0.032 0.000 1.192 228 V CA 1.788 64.071 62.300 -0.028 0.000 1.116 228 V CB 0.554 32.359 31.823 -0.030 0.000 0.792 228 V HN 0.419 nan 8.190 nan 0.000 0.459 229 T N -4.600 109.933 114.554 -0.036 0.000 2.959 229 T HA 0.216 4.565 4.350 -0.001 0.000 0.254 229 T C 1.168 175.854 174.700 -0.023 0.000 1.003 229 T CA 0.278 62.359 62.100 -0.031 0.000 0.950 229 T CB 0.465 69.313 68.868 -0.034 0.000 1.090 229 T HN 0.469 nan 8.240 nan 0.000 0.503 230 E N 0.541 120.728 120.200 -0.023 0.000 2.564 230 E HA 0.526 4.875 4.350 -0.001 0.000 0.203 230 E C 0.882 177.476 176.600 -0.011 0.000 0.867 230 E CA 0.092 56.483 56.400 -0.015 0.000 1.250 230 E CB 1.322 31.013 29.700 -0.015 0.000 1.215 230 E HN 0.543 nan 8.360 nan 0.000 0.566 231 G N 1.047 109.840 108.800 -0.011 0.000 2.361 231 G HA2 0.195 4.154 3.960 -0.001 0.000 0.305 231 G HA3 0.195 4.154 3.960 -0.001 0.000 0.305 231 G C -1.629 173.270 174.900 -0.001 0.000 1.367 231 G CA -1.033 44.063 45.100 -0.006 0.000 0.951 231 G HN 0.020 nan 8.290 nan 0.000 0.615 232 I N 0.921 121.492 120.570 0.001 0.000 2.392 232 I HA 0.506 4.675 4.170 -0.001 0.000 0.295 232 I C 1.391 177.513 176.117 0.008 0.000 0.985 232 I CA 0.206 61.510 61.300 0.007 0.000 1.221 232 I CB 1.725 39.726 38.000 0.002 0.000 1.366 232 I HN 1.899 nan 8.210 nan 0.000 0.467 233 A N 4.631 127.458 122.820 0.012 0.000 2.744 233 A HA -0.194 4.126 4.320 -0.001 0.000 0.300 233 A C 1.528 179.118 177.584 0.010 0.000 1.512 233 A CA 0.972 53.016 52.037 0.011 0.000 0.851 233 A CB -2.054 16.950 19.000 0.005 0.000 0.987 233 A HN 1.874 nan 8.150 nan 0.000 0.507 234 G N -2.491 106.314 108.800 0.010 0.000 2.187 234 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.261 234 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.261 234 G C 1.429 176.333 174.900 0.007 0.000 1.000 234 G CA 1.849 46.954 45.100 0.008 0.000 0.718 234 G HN 2.397 nan 8.290 nan 0.000 0.519 235 T N -3.072 111.486 114.554 0.007 0.000 3.088 235 T HA 0.390 4.740 4.350 -0.001 0.000 0.259 235 T C 2.454 177.157 174.700 0.004 0.000 1.122 235 T CA 1.606 63.711 62.100 0.008 0.000 1.095 235 T CB 0.132 69.006 68.868 0.010 0.000 0.930 235 T HN 2.162 nan 8.240 nan 0.000 0.508 236 G N 1.398 110.199 108.800 0.002 0.000 2.195 236 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.246 236 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.246 236 G C 0.067 174.965 174.900 -0.004 0.000 0.984 236 G CA 0.002 45.101 45.100 -0.001 0.000 0.633 236 G HN 0.655 nan 8.290 nan 0.000 0.525 237 I N 2.176 122.744 120.570 -0.004 0.000 2.363 237 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 237 I C 1.055 177.166 176.117 -0.010 0.000 1.075 237 I CA -0.444 60.851 61.300 -0.008 0.000 1.333 237 I CB 0.544 38.540 38.000 -0.008 0.000 1.415 237 I HN 0.078 nan 8.210 nan 0.000 0.502 238 R N 4.451 124.943 120.500 -0.013 0.000 2.532 238 R HA 0.684 5.023 4.340 -0.001 0.000 0.272 238 R C -0.093 176.198 176.300 -0.016 0.000 1.032 238 R CA -0.706 55.385 56.100 -0.015 0.000 1.089 238 R CB 1.127 31.417 30.300 -0.017 0.000 1.098 238 R HN 0.695 nan 8.270 nan 0.000 0.526 239 A N 0.534 123.346 122.820 -0.013 0.000 2.327 239 A HA 0.413 4.732 4.320 -0.001 0.000 0.283 239 A C 0.996 178.576 177.584 -0.006 0.000 1.127 239 A CA -0.235 51.795 52.037 -0.012 0.000 0.810 239 A CB 0.835 19.833 19.000 -0.003 0.000 1.066 239 A HN 0.911 nan 8.150 nan 0.000 0.492 240 G N 0.242 109.041 108.800 -0.002 0.000 2.986 240 G HA2 0.410 4.369 3.960 -0.001 0.000 0.213 240 G HA3 0.410 4.369 3.960 -0.001 0.000 0.213 240 G C 0.324 175.268 174.900 0.074 0.000 1.156 240 G CA 0.954 46.068 45.100 0.023 0.000 0.763 240 G HN 1.839 nan 8.290 nan 0.000 0.547 241 V N -2.493 117.457 119.914 0.059 0.000 3.204 241 V HA 0.699 4.819 4.120 -0.001 0.000 0.298 241 V C -0.929 175.193 176.094 0.046 0.000 1.328 241 V CA -1.491 60.862 62.300 0.088 0.000 1.035 241 V CB 1.835 33.764 31.823 0.176 0.000 1.095 241 V HN -0.029 nan 8.190 nan 0.000 0.442 245 A N 1.110 124.075 122.820 0.242 0.000 2.515 245 A HA 0.956 5.275 4.320 -0.001 0.000 0.298 245 A C -0.822 177.030 177.584 0.448 0.000 1.059 245 A CA -0.104 52.156 52.037 0.372 0.000 0.698 245 A CB 2.143 21.323 19.000 0.301 0.000 1.289 245 A HN 0.728 nan 8.150 nan 0.000 0.404 246 S N 0.398 116.349 115.700 0.417 0.000 2.667 246 S HA 0.871 5.340 4.470 -0.001 0.000 0.292 246 S C -0.047 174.695 174.600 0.236 0.000 1.126 246 S CA -0.429 57.962 58.200 0.317 0.000 0.881 246 S CB 1.492 64.819 63.200 0.211 0.000 1.132 246 S HN 0.870 nan 8.310 nan 0.000 0.492 247 S N 0.203 116.028 115.700 0.208 0.000 2.713 247 S HA 0.449 4.918 4.470 -0.001 0.000 0.277 247 S C 1.260 175.910 174.600 0.083 0.000 1.168 247 S CA -0.914 57.401 58.200 0.191 0.000 0.994 247 S CB 0.929 64.259 63.200 0.217 0.000 1.054 247 S HN 0.748 nan 8.310 nan 0.000 0.555 248 R N 0.865 121.400 120.500 0.059 0.000 2.070 248 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 248 R C 0.703 177.014 176.300 0.017 0.000 1.138 248 R CA 1.877 57.986 56.100 0.016 0.000 0.936 248 R CB -0.623 29.681 30.300 0.006 0.000 0.839 248 R HN 0.622 nan 8.270 nan 0.000 0.429 249 D N -0.383 120.033 120.400 0.027 0.000 2.312 249 D HA 0.084 4.723 4.640 -0.001 0.000 0.211 249 D C 0.219 176.530 176.300 0.017 0.000 0.964 249 D CA 0.959 54.970 54.000 0.018 0.000 0.877 249 D CB 0.567 41.378 40.800 0.019 0.000 0.924 249 D HN 0.352 nan 8.370 nan 0.000 0.515 250 A N -0.369 122.466 122.820 0.024 0.000 2.522 250 A HA 0.439 4.758 4.320 -0.001 0.000 0.291 250 A C -1.557 176.030 177.584 0.005 0.000 1.039 250 A CA -0.791 51.249 52.037 0.006 0.000 0.643 250 A CB 0.233 19.235 19.000 0.004 0.000 1.310 250 A HN -0.003 nan 8.150 nan 0.000 0.436 251 I N 2.745 123.283 120.570 -0.054 0.000 2.281 251 I HA 0.279 4.448 4.170 -0.001 0.000 0.293 251 I C 1.270 177.362 176.117 -0.041 0.000 1.085 251 I CA -0.097 61.139 61.300 -0.107 0.000 1.257 251 I CB 0.974 38.760 38.000 -0.356 0.000 1.430 251 I HN 0.784 nan 8.210 nan 0.000 0.489 252 T N 3.352 117.940 114.554 0.056 0.000 2.802 252 T HA 0.135 4.484 4.350 -0.001 0.000 0.305 252 T C -1.741 173.024 174.700 0.109 0.000 1.053 252 T CA -1.219 60.938 62.100 0.094 0.000 1.058 252 T CB 0.755 69.715 68.868 0.153 0.000 0.988 252 T HN 0.283 nan 8.240 nan 0.000 0.539 253 P HA -0.038 nan 4.420 nan 0.000 0.220 253 P C 1.018 178.418 177.300 0.167 0.000 1.148 253 P CA 0.779 63.940 63.100 0.102 0.000 0.803 253 P CB -0.160 31.592 31.700 0.087 0.000 0.782 254 Y N 0.903 121.276 120.300 0.123 0.000 2.206 254 Y HA -0.096 4.453 4.550 -0.001 0.000 0.292 254 Y C 2.048 178.155 175.900 0.345 0.000 1.123 254 Y CA 1.507 59.730 58.100 0.205 0.000 1.142 254 Y CB -0.477 38.099 38.460 0.193 0.000 1.006 254 Y HN -0.099 nan 8.280 nan 0.000 0.518 255 E N 0.075 120.510 120.200 0.392 0.000 2.153 255 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 255 E C 2.098 178.943 176.600 0.408 0.000 0.988 255 E CA 1.422 58.048 56.400 0.377 0.000 0.811 255 E CB -0.103 29.798 29.700 0.335 0.000 0.746 255 E HN 0.640 nan 8.360 nan 0.000 0.466 256 Q N 0.165 120.080 119.800 0.191 0.000 2.224 256 Q HA -0.118 4.221 4.340 -0.001 0.000 0.203 256 Q C 2.267 178.347 176.000 0.134 0.000 0.970 256 Q CA 0.693 56.574 55.803 0.129 0.000 0.865 256 Q CB -0.045 28.696 28.738 0.004 0.000 0.922 256 Q HN 0.365 nan 8.270 nan 0.000 0.445 257 L N -0.447 120.793 121.223 0.029 0.000 2.042 257 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 257 L C 2.049 178.768 176.870 -0.252 0.000 1.076 257 L CA 1.340 56.067 54.840 -0.190 0.000 0.749 257 L CB -0.440 41.361 42.059 -0.429 0.000 0.893 257 L HN 0.170 nan 8.230 nan 0.000 0.432 258 F N -1.414 118.477 119.950 -0.098 0.000 2.206 258 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 258 F C 2.140 177.947 175.800 0.012 0.000 1.090 258 F CA 1.010 58.963 58.000 -0.078 0.000 1.323 258 F CB -0.616 38.340 39.000 -0.075 0.000 1.028 258 F HN -0.111 nan 8.300 nan 0.000 0.492 259 F N 0.422 120.444 119.950 0.121 0.000 2.234 259 F HA -0.090 4.435 4.527 -0.002 0.000 0.299 259 F C 2.339 178.151 175.800 0.020 0.000 1.087 259 F CA 1.144 59.187 58.000 0.071 0.000 1.340 259 F CB -0.589 38.444 39.000 0.055 0.000 1.031 259 F HN -0.172 nan 8.300 nan 0.000 0.500 260 R N -0.308 120.291 120.500 0.164 0.000 2.075 260 R HA -0.003 4.336 4.340 -0.001 0.000 0.226 260 R C 2.437 178.745 176.300 0.012 0.000 1.114 260 R CA 1.049 57.182 56.100 0.056 0.000 0.972 260 R CB -0.809 29.493 30.300 0.003 0.000 0.869 260 R HN 0.250 nan 8.270 nan 0.000 0.437 261 A N 1.695 124.503 122.820 -0.019 0.000 1.877 261 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 261 A C 2.428 180.058 177.584 0.075 0.000 1.186 261 A CA 1.765 53.813 52.037 0.019 0.000 0.620 261 A CB -0.711 18.237 19.000 -0.087 0.000 0.822 261 A HN 0.374 nan 8.150 nan 0.000 0.443 262 A N -0.045 122.791 122.820 0.028 0.000 1.892 262 A HA 0.061 4.380 4.320 -0.001 0.000 0.218 262 A C 2.557 180.158 177.584 0.028 0.000 1.188 262 A CA 2.586 54.630 52.037 0.012 0.000 0.631 262 A CB -1.230 17.733 19.000 -0.062 0.000 0.822 262 A HN 1.180 nan 8.150 nan 0.000 0.447 263 A N -0.370 122.469 122.820 0.032 0.000 1.873 263 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 263 A C 2.257 179.865 177.584 0.040 0.000 1.193 263 A CA 1.761 53.819 52.037 0.035 0.000 0.629 263 A CB -0.588 18.438 19.000 0.043 0.000 0.826 263 A HN 0.566 nan 8.150 nan 0.000 0.447 264 R N -0.749 119.777 120.500 0.044 0.000 2.094 264 R HA -0.154 4.185 4.340 -0.001 0.000 0.239 264 R C 2.087 178.469 176.300 0.136 0.000 1.137 264 R CA 1.855 57.983 56.100 0.047 0.000 0.943 264 R CB -0.865 29.419 30.300 -0.027 0.000 0.850 264 R HN 0.432 nan 8.270 nan 0.000 0.433 265 V N 1.127 121.157 119.914 0.192 0.000 2.407 265 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 265 V C 2.555 178.688 176.094 0.066 0.000 1.055 265 V CA 1.636 64.017 62.300 0.135 0.000 1.049 265 V CB -0.598 31.262 31.823 0.061 0.000 0.662 265 V HN 0.347 nan 8.190 nan 0.000 0.455 266 Q N 0.512 120.339 119.800 0.046 0.000 2.050 266 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 266 Q C 2.451 178.470 176.000 0.031 0.000 0.980 266 Q CA 1.780 57.598 55.803 0.025 0.000 0.840 266 Q CB -0.177 28.568 28.738 0.012 0.000 0.898 266 Q HN 0.549 nan 8.270 nan 0.000 0.424 267 R N 0.193 120.715 120.500 0.036 0.000 2.083 267 R HA -0.142 4.197 4.340 -0.001 0.000 0.237 267 R C 2.268 178.591 176.300 0.039 0.000 1.137 267 R CA 1.905 58.024 56.100 0.032 0.000 0.951 267 R CB -0.025 30.290 30.300 0.025 0.000 0.851 267 R HN 0.371 nan 8.270 nan 0.000 0.434 268 E N -1.400 118.833 120.200 0.056 0.000 2.107 268 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 268 E C 1.724 178.352 176.600 0.046 0.000 0.982 268 E CA 1.647 58.084 56.400 0.061 0.000 0.809 268 E CB 0.191 29.954 29.700 0.104 0.000 0.756 268 E HN 0.489 nan 8.360 nan 0.000 0.459 269 T N -4.456 110.120 114.554 0.037 0.000 2.978 269 T HA 0.296 4.645 4.350 -0.001 0.000 0.248 269 T C 1.573 176.281 174.700 0.013 0.000 1.018 269 T CA 0.580 62.690 62.100 0.017 0.000 1.026 269 T CB 0.980 69.847 68.868 -0.001 0.000 1.032 269 T HN 0.242 nan 8.240 nan 0.000 0.485 270 G N 0.960 109.773 108.800 0.022 0.000 2.175 270 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.244 270 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.244 270 G C 0.226 175.129 174.900 0.005 0.000 0.982 270 G CA 0.032 45.151 45.100 0.031 0.000 0.641 270 G HN 0.948 nan 8.290 nan 0.000 0.527 271 V N 2.066 121.973 119.914 -0.011 0.000 2.901 271 V HA 0.437 4.556 4.120 -0.001 0.000 0.307 271 V C -1.266 174.822 176.094 -0.011 0.000 1.084 271 V CA -0.514 61.778 62.300 -0.014 0.000 1.184 271 V CB 1.048 32.866 31.823 -0.008 0.000 0.941 271 V HN 0.185 nan 8.190 nan 0.000 0.493 272 P HA 0.414 nan 4.420 nan 0.000 0.274 272 P C -0.929 176.359 177.300 -0.019 0.000 1.246 272 P CA -0.088 62.975 63.100 -0.061 0.000 0.795 272 P CB 0.577 32.188 31.700 -0.148 0.000 1.006 273 I N 2.176 122.717 120.570 -0.048 0.000 2.466 273 I HA 0.419 4.588 4.170 -0.001 0.000 0.289 273 I C 0.006 176.118 176.117 -0.008 0.000 1.026 273 I CA -0.844 60.440 61.300 -0.026 0.000 1.078 273 I CB 1.259 39.226 38.000 -0.055 0.000 1.249 273 I HN 0.220 nan 8.210 nan 0.000 0.429 274 I N 2.917 123.513 120.570 0.043 0.000 2.603 274 I HA 0.812 4.981 4.170 -0.001 0.000 0.300 274 I C -0.252 175.899 176.117 0.057 0.000 1.017 274 I CA -0.319 61.033 61.300 0.086 0.000 1.098 274 I CB 2.266 40.372 38.000 0.177 0.000 1.279 274 I HN 0.562 nan 8.210 nan 0.000 0.437 275 T N 0.191 114.779 114.554 0.058 0.000 2.887 275 T HA 0.475 4.824 4.350 -0.001 0.000 0.292 275 T C -1.099 173.615 174.700 0.023 0.000 1.087 275 T CA -0.648 61.488 62.100 0.060 0.000 1.009 275 T CB 1.593 70.491 68.868 0.049 0.000 1.203 275 T HN 0.931 nan 8.240 nan 0.000 0.518 276 H N 0.420 119.475 119.070 -0.024 0.000 2.481 276 H HA 0.625 5.180 4.556 -0.002 0.000 0.333 276 H C -0.278 175.033 175.328 -0.029 0.000 1.066 276 H CA -0.512 55.429 56.048 -0.178 0.000 1.209 276 H CB 1.319 31.224 29.762 0.238 0.000 1.445 276 H HN 0.934 nan 8.280 nan 0.000 0.488 277 T N 2.304 116.646 114.554 -0.353 0.000 2.859 277 T HA 0.218 4.567 4.350 -0.001 0.000 0.281 277 T C -0.055 174.422 174.700 -0.372 0.000 1.005 277 T CA -1.110 60.895 62.100 -0.158 0.000 1.025 277 T CB 1.761 70.599 68.868 -0.050 0.000 0.977 277 T HN 0.575 nan 8.240 nan 0.000 0.458 278 Q N 1.304 120.999 119.800 -0.176 0.000 2.303 278 Q HA 0.265 4.604 4.340 -0.001 0.000 0.257 278 Q C -0.103 175.814 176.000 -0.139 0.000 0.941 278 Q CA 0.061 55.752 55.803 -0.187 0.000 0.931 278 Q CB 0.270 28.925 28.738 -0.139 0.000 1.215 278 Q HN 0.837 nan 8.270 nan 0.000 0.437 279 E N 3.184 123.290 120.200 -0.156 0.000 2.269 279 E HA -0.271 4.078 4.350 -0.001 0.000 0.223 279 E C 0.085 176.587 176.600 -0.163 0.000 1.244 279 E CA 0.500 56.819 56.400 -0.136 0.000 0.713 279 E CB -1.774 27.870 29.700 -0.093 0.000 1.178 279 E HN 1.114 nan 8.360 nan 0.000 0.370 280 G N 0.547 109.234 108.800 -0.188 0.000 2.338 280 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.296 280 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.296 280 G C -0.072 174.595 174.900 -0.389 0.000 1.040 280 G CA 1.136 46.065 45.100 -0.285 0.000 1.004 280 G HN 0.385 nan 8.290 nan 0.000 0.509 281 Q N -1.820 117.897 119.800 -0.138 0.000 2.511 281 Q HA 0.601 4.940 4.340 -0.001 0.000 0.289 281 Q C 0.490 176.574 176.000 0.140 0.000 1.021 281 Q CA -0.984 54.815 55.803 -0.006 0.000 0.785 281 Q CB 1.475 30.185 28.738 -0.048 0.000 1.472 281 Q HN 0.132 nan 8.270 nan 0.000 0.411 282 Q N -1.467 118.441 119.800 0.180 0.000 2.342 282 Q HA -0.194 4.145 4.340 -0.001 0.000 0.196 282 Q C 0.868 176.897 176.000 0.049 0.000 0.629 282 Q CA 1.309 57.162 55.803 0.084 0.000 1.365 282 Q CB -2.206 26.558 28.738 0.043 0.000 1.406 282 Q HN 1.055 nan 8.270 nan 0.000 0.840 283 G N 1.307 110.154 108.800 0.078 0.000 2.459 283 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 283 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 283 G C -0.999 173.775 174.900 -0.209 0.000 1.183 283 G CA 1.344 46.371 45.100 -0.121 0.000 0.776 283 G HN 0.403 nan 8.290 nan 0.000 0.552 284 P HA -0.056 nan 4.420 nan 0.000 0.217 284 P C 1.792 178.990 177.300 -0.170 0.000 1.150 284 P CA 1.235 64.226 63.100 -0.181 0.000 0.832 284 P CB 0.019 31.635 31.700 -0.141 0.000 0.787 285 Q N -0.339 119.392 119.800 -0.114 0.000 2.050 285 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 285 Q C 2.290 178.210 176.000 -0.133 0.000 0.980 285 Q CA 1.676 57.410 55.803 -0.115 0.000 0.840 285 Q CB -0.938 27.749 28.738 -0.084 0.000 0.898 285 Q HN 0.408 nan 8.270 nan 0.000 0.424 286 Q N -0.399 119.359 119.800 -0.070 0.000 2.124 286 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 286 Q C 2.093 178.098 176.000 0.009 0.000 0.977 286 Q CA 1.225 57.069 55.803 0.068 0.000 0.850 286 Q CB -0.272 28.627 28.738 0.269 0.000 0.901 286 Q HN 0.423 nan 8.270 nan 0.000 0.429 287 A N 1.271 124.008 122.820 -0.138 0.000 1.877 287 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 287 A C 2.083 179.378 177.584 -0.481 0.000 1.186 287 A CA 1.325 53.198 52.037 -0.273 0.000 0.620 287 A CB -0.379 18.427 19.000 -0.324 0.000 0.822 287 A HN 0.188 nan 8.150 nan 0.000 0.443 288 E N -0.346 119.474 120.200 -0.634 0.000 2.051 288 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 288 E C 1.989 178.491 176.600 -0.163 0.000 0.991 288 E CA 1.256 57.394 56.400 -0.438 0.000 0.799 288 E CB -0.417 29.145 29.700 -0.230 0.000 0.748 288 E HN 0.413 nan 8.360 nan 0.000 0.449 289 L N 0.979 122.133 121.223 -0.115 0.000 1.970 289 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 289 L C 2.458 179.352 176.870 0.039 0.000 1.071 289 L CA 1.597 56.415 54.840 -0.036 0.000 0.751 289 L CB -0.962 41.054 42.059 -0.071 0.000 0.889 289 L HN 0.136 nan 8.230 nan 0.000 0.432 290 L N -0.949 120.329 121.223 0.092 0.000 2.012 290 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 290 L C 2.514 179.409 176.870 0.040 0.000 1.073 290 L CA 1.946 56.846 54.840 0.101 0.000 0.748 290 L CB -1.320 40.798 42.059 0.098 0.000 0.891 290 L HN 0.515 nan 8.230 nan 0.000 0.431 291 T N -3.244 111.315 114.554 0.008 0.000 2.777 291 T HA -0.182 4.167 4.350 -0.001 0.000 0.266 291 T C 2.070 176.784 174.700 0.023 0.000 1.040 291 T CA 1.291 63.403 62.100 0.020 0.000 1.141 291 T CB -0.634 68.257 68.868 0.038 0.000 0.868 291 T HN 0.437 nan 8.240 nan 0.000 0.444 292 S N 1.808 117.516 115.700 0.013 0.000 2.399 292 S HA 0.057 4.527 4.470 -0.001 0.000 0.231 292 S C 1.944 176.553 174.600 0.015 0.000 1.022 292 S CA 0.656 58.865 58.200 0.015 0.000 0.983 292 S CB -0.937 62.266 63.200 0.004 0.000 0.803 292 S HN 0.546 nan 8.310 nan 0.000 0.480 293 L N 0.990 122.226 121.223 0.022 0.000 2.599 293 L HA 0.273 4.612 4.340 -0.001 0.000 0.230 293 L C 1.806 178.687 176.870 0.018 0.000 1.141 293 L CA 0.405 55.258 54.840 0.023 0.000 0.877 293 L CB -0.557 41.528 42.059 0.044 0.000 1.009 293 L HN 0.661 nan 8.230 nan 0.000 0.447 294 G N -0.118 108.693 108.800 0.019 0.000 2.141 294 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.242 294 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.242 294 G C 0.330 175.242 174.900 0.019 0.000 0.982 294 G CA -0.007 45.103 45.100 0.017 0.000 0.662 294 G HN 0.474 nan 8.290 nan 0.000 0.527 295 A N -0.024 122.809 122.820 0.023 0.000 2.388 295 A HA 0.551 4.871 4.320 -0.001 0.000 0.257 295 A C 0.351 177.945 177.584 0.017 0.000 1.095 295 A CA 0.339 52.388 52.037 0.019 0.000 0.791 295 A CB 0.490 19.502 19.000 0.019 0.000 1.029 295 A HN 0.423 nan 8.150 nan 0.000 0.489 296 D N 2.905 123.313 120.400 0.012 0.000 2.382 296 D HA 0.148 4.788 4.640 -0.001 0.000 0.259 296 D C -1.107 175.197 176.300 0.006 0.000 1.224 296 D CA -1.692 52.314 54.000 0.011 0.000 0.894 296 D CB 0.950 41.756 40.800 0.010 0.000 1.127 296 D HN 0.239 nan 8.370 nan 0.000 0.487 297 P HA -0.143 nan 4.420 nan 0.000 0.221 297 P C 0.673 177.975 177.300 0.004 0.000 1.145 297 P CA 0.681 63.792 63.100 0.019 0.000 0.795 297 P CB 0.197 31.923 31.700 0.043 0.000 0.775 298 A N -0.330 122.488 122.820 -0.003 0.000 2.238 298 A HA 0.052 4.371 4.320 -0.001 0.000 0.208 298 A C 1.881 179.434 177.584 -0.051 0.000 1.177 298 A CA 0.358 52.385 52.037 -0.017 0.000 0.804 298 A CB -0.437 18.558 19.000 -0.008 0.000 0.823 298 A HN 0.029 nan 8.150 nan 0.000 0.482 299 R N -0.614 119.852 120.500 -0.057 0.000 2.600 299 R HA 0.396 4.735 4.340 -0.001 0.000 0.392 299 R C -0.875 175.359 176.300 -0.110 0.000 1.032 299 R CA 0.102 56.141 56.100 -0.100 0.000 1.139 299 R CB 0.380 30.647 30.300 -0.055 0.000 1.400 299 R HN 0.390 nan 8.270 nan 0.000 0.566 300 I N 1.209 121.731 120.570 -0.080 0.000 2.433 300 I HA 0.402 4.571 4.170 -0.001 0.000 0.292 300 I C -0.333 175.753 176.117 -0.052 0.000 1.001 300 I CA -0.622 60.643 61.300 -0.058 0.000 1.119 300 I CB 2.173 40.160 38.000 -0.022 0.000 1.289 300 I HN -0.170 nan 8.210 nan 0.000 0.438 301 M N 7.120 126.698 119.600 -0.038 0.000 2.053 301 M HA 0.455 4.934 4.480 -0.001 0.000 0.297 301 M C -1.341 174.970 176.300 0.019 0.000 0.921 301 M CA -0.766 54.534 55.300 -0.000 0.000 0.918 301 M CB 1.089 33.704 32.600 0.025 0.000 1.499 301 M HN 0.345 nan 8.290 nan 0.000 0.422 302 I N 4.274 124.852 120.570 0.013 0.000 2.436 302 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 302 I C 1.019 177.127 176.117 -0.015 0.000 1.083 302 I CA 0.237 61.538 61.300 0.000 0.000 1.372 302 I CB 0.113 38.101 38.000 -0.020 0.000 1.408 302 I HN 0.757 nan 8.210 nan 0.000 0.516 303 G N 4.812 113.580 108.800 -0.054 0.000 2.547 303 G HA2 0.291 4.250 3.960 -0.001 0.000 0.291 303 G HA3 0.291 4.250 3.960 -0.001 0.000 0.291 303 G C 0.110 174.910 174.900 -0.168 0.000 1.211 303 G CA -0.263 44.748 45.100 -0.147 0.000 0.950 303 G HN 0.791 nan 8.290 nan 0.000 0.504 304 H N -0.884 118.093 119.070 -0.156 0.000 2.690 304 H HA -0.124 4.432 4.556 -0.001 0.000 0.309 304 H C 1.640 176.840 175.328 -0.213 0.000 1.138 304 H CA 0.750 56.669 56.048 -0.216 0.000 1.142 304 H CB -1.298 28.288 29.762 -0.294 0.000 1.410 304 H HN 0.339 nan 8.280 nan 0.000 0.409 305 M N 0.146 119.658 119.600 -0.146 0.000 2.492 305 M HA -0.050 4.429 4.480 -0.001 0.000 0.262 305 M C 1.544 177.624 176.300 -0.367 0.000 1.090 305 M CA 1.236 56.407 55.300 -0.215 0.000 1.110 305 M CB -0.329 32.134 32.600 -0.227 0.000 1.407 305 M HN 0.325 nan 8.290 nan 0.000 0.470 306 D N -0.797 119.269 120.400 -0.557 0.000 2.371 306 D HA -0.038 4.601 4.640 -0.001 0.000 0.221 306 D C 1.748 177.968 176.300 -0.134 0.000 0.986 306 D CA 0.858 54.604 54.000 -0.423 0.000 0.899 306 D CB -1.072 39.649 40.800 -0.132 0.000 0.902 306 D HN 0.341 nan 8.370 nan 0.000 0.530 307 G N -0.184 108.526 108.800 -0.149 0.000 2.598 307 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.215 307 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.215 307 G C 0.469 175.277 174.900 -0.153 0.000 1.131 307 G CA -0.135 44.880 45.100 -0.141 0.000 0.785 307 G HN 0.414 nan 8.290 nan 0.000 0.539 308 N N -1.090 117.525 118.700 -0.141 0.000 2.321 308 N HA 0.368 5.107 4.740 -0.001 0.000 0.299 308 N C 1.083 176.652 175.510 0.098 0.000 1.048 308 N CA -0.107 52.835 53.050 -0.180 0.000 0.836 308 N CB 1.417 39.556 38.487 -0.581 0.000 1.269 308 N HN -0.066 nan 8.380 nan 0.000 0.486 309 T N -1.481 113.108 114.554 0.059 0.000 3.040 309 T HA 0.077 4.426 4.350 -0.001 0.000 0.250 309 T C 0.196 174.985 174.700 0.149 0.000 1.058 309 T CA -0.125 62.047 62.100 0.119 0.000 0.988 309 T CB -0.016 68.882 68.868 0.050 0.000 0.993 309 T HN 0.351 nan 8.240 nan 0.000 0.519 310 D N 3.471 123.960 120.400 0.148 0.000 2.339 310 D HA 0.222 4.862 4.640 -0.001 0.000 0.241 310 D C -1.370 175.127 176.300 0.327 0.000 1.183 310 D CA -2.562 51.533 54.000 0.158 0.000 0.859 310 D CB 1.862 42.716 40.800 0.090 0.000 1.067 310 D HN 0.049 nan 8.370 nan 0.000 0.484 311 P HA -0.079 nan 4.420 nan 0.000 0.230 311 P C 0.923 178.393 177.300 0.284 0.000 1.158 311 P CA 0.434 63.730 63.100 0.328 0.000 0.769 311 P CB 0.258 32.037 31.700 0.131 0.000 0.807 312 A N -0.337 122.607 122.820 0.206 0.000 1.933 312 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 312 A C 2.287 179.954 177.584 0.137 0.000 1.175 312 A CA 1.210 53.333 52.037 0.143 0.000 0.628 312 A CB -1.852 17.214 19.000 0.110 0.000 0.814 312 A HN 0.174 nan 8.150 nan 0.000 0.444 313 Y N 0.282 120.587 120.300 0.009 0.000 2.224 313 Y HA -0.270 4.280 4.550 -0.001 0.000 0.289 313 Y C 2.519 178.293 175.900 -0.209 0.000 1.146 313 Y CA 2.256 60.282 58.100 -0.124 0.000 1.182 313 Y CB -0.234 38.095 38.460 -0.219 0.000 0.983 313 Y HN 0.512 nan 8.280 nan 0.000 0.524 314 H N -0.440 118.653 119.070 0.038 0.000 2.333 314 H HA -0.024 4.531 4.556 -0.001 0.000 0.302 314 H C 2.303 177.521 175.328 -0.184 0.000 1.075 314 H CA 1.417 57.413 56.048 -0.088 0.000 1.348 314 H CB -0.188 29.583 29.762 0.016 0.000 1.393 314 H HN 0.342 nan 8.280 nan 0.000 0.509 315 R N 0.800 121.294 120.500 -0.009 0.000 2.127 315 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 315 R C 2.253 178.517 176.300 -0.059 0.000 1.134 315 R CA 1.079 57.136 56.100 -0.071 0.000 0.975 315 R CB -0.051 30.281 30.300 0.054 0.000 0.865 315 R HN 0.469 nan 8.270 nan 0.000 0.447 316 E N -0.459 119.695 120.200 -0.077 0.000 2.152 316 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 316 E C 1.300 177.848 176.600 -0.086 0.000 0.983 316 E CA 1.129 57.478 56.400 -0.085 0.000 0.818 316 E CB 0.280 29.929 29.700 -0.086 0.000 0.758 316 E HN 0.212 nan 8.360 nan 0.000 0.467 317 T N 1.093 115.549 114.554 -0.163 0.000 2.812 317 T HA -0.049 4.300 4.350 -0.001 0.000 0.264 317 T C 1.832 176.536 174.700 0.008 0.000 1.042 317 T CA 0.621 62.662 62.100 -0.097 0.000 1.140 317 T CB -0.090 68.612 68.868 -0.277 0.000 0.870 317 T HN 0.134 nan 8.240 nan 0.000 0.445 318 L N 0.652 121.835 121.223 -0.067 0.000 2.191 318 L HA -0.068 4.271 4.340 -0.001 0.000 0.212 318 L C 2.887 179.771 176.870 0.023 0.000 1.103 318 L CA 0.887 55.706 54.840 -0.035 0.000 0.769 318 L CB -0.435 41.507 42.059 -0.196 0.000 0.908 318 L HN 0.098 nan 8.230 nan 0.000 0.438 319 R N -0.352 120.126 120.500 -0.035 0.000 2.139 319 R HA -0.162 4.177 4.340 -0.001 0.000 0.243 319 R C 1.741 177.942 176.300 -0.166 0.000 1.145 319 R CA 1.130 57.165 56.100 -0.108 0.000 0.976 319 R CB -0.654 29.511 30.300 -0.226 0.000 0.866 319 R HN 0.557 nan 8.270 nan 0.000 0.449 320 H N -0.571 118.497 119.070 -0.003 0.000 2.562 320 H HA 0.042 4.597 4.556 -0.002 0.000 0.272 320 H C 1.209 176.543 175.328 0.009 0.000 1.019 320 H CA 0.870 56.918 56.048 -0.001 0.000 1.160 320 H CB 0.075 29.829 29.762 -0.013 0.000 1.334 320 H HN 0.448 nan 8.280 nan 0.000 0.611 321 G N 1.164 110.019 108.800 0.091 0.000 2.166 321 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 321 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 321 G C 0.703 175.645 174.900 0.070 0.000 0.986 321 G CA 0.628 45.773 45.100 0.076 0.000 0.683 321 G HN 0.443 nan 8.290 nan 0.000 0.527 322 V N -2.250 117.710 119.914 0.076 0.000 3.170 322 V HA 0.871 4.990 4.120 -0.001 0.000 0.309 322 V C 0.711 176.831 176.094 0.042 0.000 1.071 322 V CA -0.149 62.179 62.300 0.046 0.000 1.063 322 V CB 1.565 33.410 31.823 0.036 0.000 1.123 322 V HN 0.450 nan 8.190 nan 0.000 0.464 323 S N 2.277 117.993 115.700 0.027 0.000 2.616 323 S HA 0.748 5.217 4.470 -0.001 0.000 0.277 323 S C -0.106 174.525 174.600 0.051 0.000 1.234 323 S CA -0.468 57.759 58.200 0.045 0.000 1.028 323 S CB 1.032 64.251 63.200 0.031 0.000 0.988 323 S HN 0.933 nan 8.310 nan 0.000 0.522 324 I N -0.994 119.627 120.570 0.086 0.000 2.646 324 I HA 0.947 5.116 4.170 -0.001 0.000 0.299 324 I C -0.676 175.538 176.117 0.161 0.000 1.036 324 I CA -1.340 60.016 61.300 0.092 0.000 1.074 324 I CB 1.917 39.978 38.000 0.100 0.000 1.258 324 I HN 0.587 nan 8.210 nan 0.000 0.430 325 A N 4.577 127.462 122.820 0.109 0.000 2.335 325 A HA 0.712 5.031 4.320 -0.001 0.000 0.304 325 A C -1.266 176.374 177.584 0.094 0.000 1.118 325 A CA -0.369 51.770 52.037 0.170 0.000 0.757 325 A CB 0.613 19.698 19.000 0.140 0.000 1.188 325 A HN 0.590 nan 8.150 nan 0.000 0.460 326 F N 2.673 122.654 119.950 0.051 0.000 2.515 326 F HA 0.202 4.728 4.527 -0.001 0.000 0.353 326 F C 0.516 176.324 175.800 0.013 0.000 1.213 326 F CA -0.523 57.498 58.000 0.037 0.000 1.194 326 F CB 0.636 39.640 39.000 0.007 0.000 1.488 326 F HN 0.654 nan 8.300 nan 0.000 0.619 327 D N -0.268 120.189 120.400 0.095 0.000 2.462 327 D HA 0.076 4.715 4.640 -0.001 0.000 0.221 327 D C 0.835 177.158 176.300 0.039 0.000 1.173 327 D CA -0.114 53.921 54.000 0.058 0.000 0.831 327 D CB -0.049 40.764 40.800 0.021 0.000 1.001 327 D HN 0.413 nan 8.370 nan 0.000 0.499 328 R N 0.359 120.885 120.500 0.044 0.000 2.600 328 R HA 0.332 4.672 4.340 -0.001 0.000 0.392 328 R C 0.109 176.496 176.300 0.145 0.000 1.032 328 R CA -0.565 55.577 56.100 0.070 0.000 1.139 328 R CB 0.572 30.806 30.300 -0.109 0.000 1.400 328 R HN 0.114 nan 8.270 nan 0.000 0.566 329 I N 1.584 122.242 120.570 0.146 0.000 2.828 329 I HA -0.140 4.029 4.170 -0.001 0.000 0.292 329 I C 1.291 177.660 176.117 0.419 0.000 1.206 329 I CA 1.528 62.950 61.300 0.203 0.000 1.420 329 I CB 0.316 38.362 38.000 0.076 0.000 1.368 329 I HN 0.617 nan 8.210 nan 0.000 0.556 330 G N 5.014 114.024 108.800 0.350 0.000 2.352 330 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.204 330 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.204 330 G C -0.237 174.722 174.900 0.100 0.000 1.004 330 G CA -0.627 44.596 45.100 0.204 0.000 0.648 330 G HN 0.444 nan 8.290 nan 0.000 0.491 331 L N 2.715 123.936 121.223 -0.003 0.000 2.268 331 L HA 0.632 4.971 4.340 -0.001 0.000 0.289 331 L C 0.066 176.834 176.870 -0.170 0.000 1.064 331 L CA -0.392 54.256 54.840 -0.321 0.000 0.824 331 L CB 0.587 42.218 42.059 -0.713 0.000 1.202 331 L HN 0.368 nan 8.230 nan 0.000 0.433 332 Q N 4.620 124.348 119.800 -0.120 0.000 2.381 332 Q HA 0.603 4.942 4.340 -0.001 0.000 0.263 332 Q C 0.663 176.618 176.000 -0.074 0.000 1.030 332 Q CA -0.157 55.605 55.803 -0.069 0.000 0.772 332 Q CB 1.530 30.256 28.738 -0.020 0.000 1.232 332 Q HN 0.921 nan 8.270 nan 0.000 0.476 333 G N 2.046 110.799 108.800 -0.079 0.000 2.144 333 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 333 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 333 G C -0.590 174.260 174.900 -0.082 0.000 0.988 333 G CA -0.503 44.556 45.100 -0.067 0.000 0.659 333 G HN 0.420 nan 8.290 nan 0.000 0.522 334 L N 0.674 121.824 121.223 -0.122 0.000 2.356 334 L HA 0.719 5.058 4.340 -0.001 0.000 0.277 334 L C 0.835 177.631 176.870 -0.124 0.000 0.996 334 L CA -0.436 54.331 54.840 -0.122 0.000 0.822 334 L CB 2.246 44.206 42.059 -0.166 0.000 1.256 334 L HN 0.694 nan 8.230 nan 0.000 0.413 335 V N 5.242 125.106 119.914 -0.084 0.000 6.241 335 V HA -0.155 3.964 4.120 -0.001 0.000 0.296 335 V C 1.393 177.433 176.094 -0.091 0.000 0.558 335 V CA 1.248 63.505 62.300 -0.072 0.000 0.647 335 V CB -2.226 29.559 31.823 -0.063 0.000 0.380 335 V HN 1.307 nan 8.190 nan 0.000 0.685 336 G N 0.847 109.600 108.800 -0.079 0.000 5.229 336 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.250 336 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.250 336 G C 0.493 175.338 174.900 -0.092 0.000 1.380 336 G CA 0.477 45.526 45.100 -0.085 0.000 0.933 336 G HN 1.987 nan 8.290 nan 0.000 0.731 337 T N 4.888 119.373 114.554 -0.115 0.000 1.844 337 T HA 0.096 4.445 4.350 -0.001 0.000 0.463 337 T C -1.040 173.612 174.700 -0.081 0.000 1.016 337 T CA 1.336 63.366 62.100 -0.117 0.000 2.442 337 T CB 0.365 69.138 68.868 -0.158 0.000 1.384 337 T HN 0.709 nan 8.240 nan 0.000 0.391 338 P HA 0.248 nan 4.420 nan 0.000 0.297 338 P C 0.129 177.422 177.300 -0.011 0.000 1.303 338 P CA -0.496 62.588 63.100 -0.026 0.000 0.753 338 P CB 0.389 32.086 31.700 -0.005 0.000 1.281 339 T N -3.574 110.986 114.554 0.009 0.000 2.934 339 T HA 0.229 4.578 4.350 -0.001 0.000 0.283 339 T C 0.851 175.582 174.700 0.051 0.000 1.005 339 T CA -0.439 61.675 62.100 0.023 0.000 1.041 339 T CB 0.231 69.113 68.868 0.023 0.000 1.042 339 T HN 0.143 nan 8.240 nan 0.000 0.505 340 D N 1.054 121.499 120.400 0.076 0.000 2.144 340 D HA -0.018 4.621 4.640 -0.001 0.000 0.199 340 D C 2.330 178.673 176.300 0.071 0.000 0.984 340 D CA 1.559 55.621 54.000 0.103 0.000 0.834 340 D CB -0.715 40.187 40.800 0.170 0.000 0.955 340 D HN 0.758 nan 8.370 nan 0.000 0.465 341 A N 0.971 123.825 122.820 0.057 0.000 1.908 341 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 341 A C 2.094 179.698 177.584 0.034 0.000 1.181 341 A CA 1.663 53.724 52.037 0.039 0.000 0.627 341 A CB -0.537 18.482 19.000 0.033 0.000 0.818 341 A HN 0.222 nan 8.150 nan 0.000 0.445 342 E N -0.758 119.466 120.200 0.040 0.000 2.072 342 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 342 E C 2.383 179.021 176.600 0.064 0.000 0.985 342 E CA 0.967 57.392 56.400 0.042 0.000 0.801 342 E CB -0.142 29.580 29.700 0.038 0.000 0.750 342 E HN 0.544 nan 8.360 nan 0.000 0.452 343 R N 0.446 121.000 120.500 0.091 0.000 2.091 343 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 343 R C 2.437 178.777 176.300 0.066 0.000 1.136 343 R CA 1.053 57.252 56.100 0.164 0.000 0.959 343 R CB -0.348 30.075 30.300 0.206 0.000 0.856 343 R HN 0.189 nan 8.270 nan 0.000 0.437 344 L N 0.207 121.436 121.223 0.011 0.000 2.201 344 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 344 L C 2.663 179.500 176.870 -0.055 0.000 1.105 344 L CA 0.878 55.686 54.840 -0.054 0.000 0.775 344 L CB -0.430 41.609 42.059 -0.034 0.000 0.913 344 L HN 0.232 nan 8.230 nan 0.000 0.440 345 S N -0.048 115.642 115.700 -0.016 0.000 2.348 345 S HA -0.157 4.312 4.470 -0.001 0.000 0.221 345 S C 1.994 176.577 174.600 -0.029 0.000 1.033 345 S CA 1.539 59.731 58.200 -0.013 0.000 1.010 345 S CB -0.177 63.029 63.200 0.009 0.000 0.891 345 S HN 0.165 nan 8.310 nan 0.000 0.442 346 V N 2.332 122.234 119.914 -0.021 0.000 2.237 346 V HA -0.153 3.967 4.120 -0.001 0.000 0.245 346 V C 2.551 178.559 176.094 -0.144 0.000 1.046 346 V CA 2.041 64.311 62.300 -0.049 0.000 1.007 346 V CB -0.832 30.989 31.823 -0.004 0.000 0.638 346 V HN 0.495 nan 8.190 nan 0.000 0.445 347 L N 0.617 121.667 121.223 -0.287 0.000 2.021 347 L HA -0.268 4.071 4.340 -0.001 0.000 0.215 347 L C 2.811 179.549 176.870 -0.220 0.000 1.074 347 L CA 2.564 57.132 54.840 -0.453 0.000 0.760 347 L CB -0.949 40.769 42.059 -0.569 0.000 0.889 347 L HN 0.675 nan 8.230 nan 0.000 0.433 348 T N -5.604 108.866 114.554 -0.140 0.000 2.962 348 T HA -0.140 4.209 4.350 -0.001 0.000 0.270 348 T C 1.661 176.335 174.700 -0.043 0.000 1.088 348 T CA 1.525 63.577 62.100 -0.080 0.000 1.127 348 T CB -0.366 68.468 68.868 -0.057 0.000 0.883 348 T HN 0.219 nan 8.240 nan 0.000 0.493 349 T N 2.008 116.541 114.554 -0.035 0.000 2.809 349 T HA 0.234 4.583 4.350 -0.001 0.000 0.260 349 T C 1.866 176.597 174.700 0.051 0.000 1.039 349 T CA 0.872 62.977 62.100 0.008 0.000 1.141 349 T CB -0.382 68.495 68.868 0.016 0.000 0.869 349 T HN 0.289 nan 8.240 nan 0.000 0.437 350 L N 0.587 121.837 121.223 0.045 0.000 2.046 350 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 350 L C 2.478 179.466 176.870 0.198 0.000 1.077 350 L CA 1.161 56.107 54.840 0.177 0.000 0.747 350 L CB -0.584 41.496 42.059 0.036 0.000 0.896 350 L HN 0.252 nan 8.230 nan 0.000 0.432 351 L N -0.412 120.838 121.223 0.046 0.000 2.093 351 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 351 L C 2.572 179.450 176.870 0.013 0.000 1.085 351 L CA 1.229 56.080 54.840 0.019 0.000 0.755 351 L CB -0.830 41.206 42.059 -0.037 0.000 0.904 351 L HN 0.306 nan 8.230 nan 0.000 0.435 352 G N -0.604 108.204 108.800 0.013 0.000 2.471 352 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.219 352 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.219 352 G C 1.123 176.019 174.900 -0.007 0.000 1.125 352 G CA 0.306 45.407 45.100 0.001 0.000 0.775 352 G HN 0.450 nan 8.290 nan 0.000 0.548 353 E N -0.427 119.778 120.200 0.009 0.000 2.451 353 E HA 0.361 4.710 4.350 -0.001 0.000 0.194 353 E C 1.357 177.807 176.600 -0.250 0.000 1.027 353 E CA 0.101 56.457 56.400 -0.074 0.000 0.914 353 E CB 0.335 30.037 29.700 0.002 0.000 1.054 353 E HN 0.290 nan 8.360 nan 0.000 0.461 354 G N 0.977 109.681 108.800 -0.158 0.000 2.137 354 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.237 354 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.237 354 G C 0.176 174.957 174.900 -0.198 0.000 1.002 354 G CA -0.090 44.899 45.100 -0.185 0.000 0.702 354 G HN 0.355 nan 8.290 nan 0.000 0.515 355 Y N 0.253 120.553 120.300 -0.002 0.000 2.462 355 Y HA 0.448 4.997 4.550 -0.002 0.000 0.293 355 Y C 2.586 178.490 175.900 0.006 0.000 1.195 355 Y CA 0.711 58.817 58.100 0.010 0.000 1.276 355 Y CB -0.210 38.265 38.460 0.025 0.000 1.082 355 Y HN 0.417 nan 8.280 nan 0.000 0.514 356 A N 0.051 122.935 122.820 0.106 0.000 1.927 356 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 356 A C 1.909 179.534 177.584 0.069 0.000 1.185 356 A CA 2.268 54.342 52.037 0.062 0.000 0.639 356 A CB -0.438 18.576 19.000 0.024 0.000 0.820 356 A HN 0.325 nan 8.150 nan 0.000 0.451 357 D N -1.268 119.175 120.400 0.071 0.000 2.378 357 D HA -0.015 4.624 4.640 -0.001 0.000 0.227 357 D C 1.183 177.532 176.300 0.082 0.000 1.012 357 D CA 0.442 54.481 54.000 0.064 0.000 0.905 357 D CB 0.039 40.867 40.800 0.047 0.000 0.895 357 D HN 0.273 nan 8.370 nan 0.000 0.532 358 R N -0.183 120.387 120.500 0.118 0.000 2.508 358 R HA 0.284 4.624 4.340 -0.001 0.000 0.300 358 R C 0.088 176.459 176.300 0.118 0.000 0.970 358 R CA -0.149 56.021 56.100 0.117 0.000 1.102 358 R CB 0.820 31.211 30.300 0.152 0.000 1.246 358 R HN 0.120 nan 8.270 nan 0.000 0.539 359 L N 1.571 122.862 121.223 0.114 0.000 2.313 359 L HA 0.523 4.862 4.340 -0.001 0.000 0.283 359 L C -0.625 176.311 176.870 0.111 0.000 1.013 359 L CA -0.852 54.062 54.840 0.123 0.000 0.816 359 L CB 1.507 43.601 42.059 0.057 0.000 1.236 359 L HN -0.254 nan 8.230 nan 0.000 0.419 360 L N 4.144 125.461 121.223 0.157 0.000 2.341 360 L HA 0.644 4.983 4.340 -0.001 0.000 0.267 360 L C -0.716 176.247 176.870 0.154 0.000 1.009 360 L CA -0.271 54.655 54.840 0.144 0.000 0.819 360 L CB 2.175 44.338 42.059 0.173 0.000 1.323 360 L HN 0.388 nan 8.230 nan 0.000 0.425 361 L N 0.874 122.155 121.223 0.095 0.000 2.376 361 L HA 0.771 5.111 4.340 -0.001 0.000 0.275 361 L C -0.267 176.597 176.870 -0.009 0.000 0.987 361 L CA -0.102 54.768 54.840 0.050 0.000 0.828 361 L CB 1.757 43.802 42.059 -0.024 0.000 1.249 361 L HN 0.546 nan 8.230 nan 0.000 0.409 362 S N -0.736 114.944 115.700 -0.034 0.000 2.794 362 S HA 0.528 4.998 4.470 -0.001 0.000 0.299 362 S C -0.014 174.461 174.600 -0.207 0.000 1.179 362 S CA -0.535 57.608 58.200 -0.096 0.000 0.838 362 S CB 1.353 64.613 63.200 0.100 0.000 1.206 362 S HN 0.694 nan 8.310 nan 0.000 0.523 363 H N 0.331 119.509 119.070 0.179 0.000 2.855 363 H HA 0.210 4.765 4.556 -0.001 0.000 0.259 363 H C -0.253 175.262 175.328 0.312 0.000 0.972 363 H CA 0.463 56.650 56.048 0.232 0.000 1.213 363 H CB 0.220 30.089 29.762 0.179 0.000 1.451 363 H HN 0.685 nan 8.280 nan 0.000 0.484 364 D N 2.272 122.902 120.400 0.384 0.000 2.723 364 D HA -0.150 4.489 4.640 -0.001 0.000 0.236 364 D C 0.057 176.604 176.300 0.410 0.000 1.138 364 D CA 0.793 55.059 54.000 0.444 0.000 0.676 364 D CB -0.998 39.993 40.800 0.318 0.000 1.069 364 D HN 0.474 nan 8.370 nan 0.000 0.430 365 S N -0.767 115.018 115.700 0.142 0.000 2.632 365 S HA 0.654 5.123 4.470 -0.001 0.000 0.267 365 S C 0.561 174.962 174.600 -0.333 0.000 1.276 365 S CA -0.750 57.233 58.200 -0.362 0.000 0.998 365 S CB 1.697 64.794 63.200 -0.172 0.000 0.953 365 S HN 0.278 nan 8.310 nan 0.000 0.547 366 I N 1.623 121.819 120.570 -0.623 0.000 2.439 366 I HA 0.255 4.424 4.170 -0.001 0.000 0.285 366 I C -0.213 175.758 176.117 -0.244 0.000 1.021 366 I CA -0.687 60.268 61.300 -0.575 0.000 1.091 366 I CB 1.514 38.831 38.000 -1.138 0.000 1.242 366 I HN 0.786 nan 8.210 nan 0.000 0.439 367 W N 2.967 124.097 121.300 -0.282 0.000 2.576 367 W HA 0.046 4.706 4.660 -0.001 0.000 0.270 367 W C 0.846 177.354 176.519 -0.018 0.000 1.255 367 W CA 0.117 57.380 57.345 -0.136 0.000 1.314 367 W CB -0.630 28.803 29.460 -0.044 0.000 1.101 367 W HN 0.491 nan 8.180 nan 0.000 0.595 368 H N -2.613 116.469 119.070 0.020 0.000 3.240 368 H HA 0.222 4.777 4.556 -0.002 0.000 0.329 368 H C -1.238 174.085 175.328 -0.008 0.000 1.024 368 H CA -1.337 54.746 56.048 0.058 0.000 1.487 368 H CB 0.135 29.974 29.762 0.129 0.000 1.909 368 H HN -0.201 nan 8.280 nan 0.000 0.465 369 W N 5.496 126.605 121.300 -0.318 0.000 2.190 369 W HA 0.321 4.981 4.660 -0.001 0.000 0.330 369 W C -0.200 176.141 176.519 -0.296 0.000 1.299 369 W CA -0.383 56.816 57.345 -0.243 0.000 1.215 369 W CB 0.640 30.008 29.460 -0.154 0.000 1.147 369 W HN 0.359 nan 8.180 nan 0.000 0.563 370 L N 3.448 124.683 121.223 0.020 0.000 2.325 370 L HA 0.764 5.103 4.340 -0.001 0.000 0.279 370 L C 0.942 177.839 176.870 0.045 0.000 1.054 370 L CA -0.200 54.562 54.840 -0.129 0.000 0.804 370 L CB 0.848 42.479 42.059 -0.714 0.000 1.200 370 L HN 0.792 nan 8.230 nan 0.000 0.436 371 G N 2.172 111.080 108.800 0.179 0.000 2.512 371 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.210 371 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.210 371 G C -0.713 174.256 174.900 0.115 0.000 1.295 371 G CA -0.682 44.546 45.100 0.212 0.000 0.934 371 G HN 0.586 nan 8.290 nan 0.000 0.554 372 R N 2.276 122.821 120.500 0.074 0.000 2.347 372 R HA 0.497 4.836 4.340 -0.001 0.000 0.304 372 R C -1.577 174.700 176.300 -0.039 0.000 1.072 372 R CA -0.771 55.342 56.100 0.022 0.000 0.980 372 R CB 0.438 30.744 30.300 0.010 0.000 0.986 372 R HN 0.529 nan 8.270 nan 0.000 0.448 373 P HA 0.014 nan 4.420 nan 0.000 0.261 373 P C -2.395 174.781 177.300 -0.206 0.000 1.183 373 P CA -0.797 62.237 63.100 -0.111 0.000 0.761 373 P CB -0.012 31.662 31.700 -0.043 0.000 0.785 374 P HA 0.059 nan 4.420 nan 0.000 0.262 374 P C -0.208 176.963 177.300 -0.214 0.000 1.182 374 P CA 0.344 63.176 63.100 -0.447 0.000 0.761 374 P CB 0.240 31.403 31.700 -0.896 0.000 0.795 375 A N 4.895 127.632 122.820 -0.139 0.000 2.506 375 A HA 0.290 4.609 4.320 -0.001 0.000 0.320 375 A C 0.330 177.886 177.584 -0.046 0.000 1.424 375 A CA -0.587 51.408 52.037 -0.070 0.000 1.044 375 A CB -0.824 18.145 19.000 -0.050 0.000 1.140 375 A HN 0.535 nan 8.150 nan 0.000 0.538 376 I N 5.040 125.597 120.570 -0.022 0.000 2.471 376 I HA 0.116 4.285 4.170 -0.001 0.000 0.294 376 I C -1.503 174.620 176.117 0.011 0.000 1.123 376 I CA -1.184 60.123 61.300 0.012 0.000 1.336 376 I CB 0.204 38.234 38.000 0.050 0.000 1.430 376 I HN 0.486 nan 8.210 nan 0.000 0.533 377 P HA -0.009 nan 4.420 nan 0.000 0.267 377 P C 0.653 177.959 177.300 0.009 0.000 1.209 377 P CA 0.002 63.104 63.100 0.003 0.000 0.763 377 P CB 1.185 32.884 31.700 -0.002 0.000 0.816 378 E N 4.862 125.067 120.200 0.009 0.000 2.246 378 E HA -0.318 4.032 4.350 -0.001 0.000 0.232 378 E C 1.809 178.416 176.600 0.012 0.000 1.087 378 E CA 2.883 59.290 56.400 0.011 0.000 0.964 378 E CB -1.115 28.590 29.700 0.007 0.000 0.827 378 E HN 0.571 nan 8.360 nan 0.000 0.476 379 A N -0.413 122.411 122.820 0.007 0.000 2.125 379 A HA 0.071 4.390 4.320 -0.001 0.000 0.219 379 A C 2.182 179.770 177.584 0.006 0.000 1.156 379 A CA 1.901 53.941 52.037 0.005 0.000 0.671 379 A CB -0.578 18.423 19.000 0.000 0.000 0.794 379 A HN 0.430 nan 8.150 nan 0.000 0.459 380 A N -1.123 121.703 122.820 0.010 0.000 2.267 380 A HA 0.370 4.689 4.320 -0.001 0.000 0.213 380 A C 1.656 179.258 177.584 0.030 0.000 1.192 380 A CA 0.147 52.192 52.037 0.013 0.000 0.851 380 A CB -0.199 18.808 19.000 0.013 0.000 0.881 380 A HN 0.304 nan 8.150 nan 0.000 0.494 381 L N 0.857 122.101 121.223 0.035 0.000 1.997 381 L HA -0.163 4.176 4.340 -0.001 0.000 0.216 381 L C -0.099 176.802 176.870 0.052 0.000 1.074 381 L CA 2.789 57.659 54.840 0.050 0.000 0.763 381 L CB -2.275 39.809 42.059 0.040 0.000 0.890 381 L HN 0.293 nan 8.230 nan 0.000 0.434 382 P HA -0.165 nan 4.420 nan 0.000 0.216 382 P C 1.482 178.798 177.300 0.026 0.000 1.150 382 P CA 1.974 65.092 63.100 0.031 0.000 0.837 382 P CB -0.022 31.689 31.700 0.020 0.000 0.786 383 A N 0.392 123.220 122.820 0.012 0.000 1.978 383 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 383 A C 2.197 179.778 177.584 -0.006 0.000 1.170 383 A CA 2.368 54.394 52.037 -0.018 0.000 0.636 383 A CB -1.415 17.557 19.000 -0.046 0.000 0.810 383 A HN 0.266 nan 8.150 nan 0.000 0.448 384 V N -3.674 116.285 119.914 0.075 0.000 3.578 384 V HA 0.241 4.361 4.120 -0.001 0.000 0.290 384 V C 1.608 177.855 176.094 0.254 0.000 1.376 384 V CA 0.924 63.357 62.300 0.221 0.000 1.083 384 V CB -0.286 31.754 31.823 0.363 0.000 0.911 384 V HN 0.436 nan 8.190 nan 0.000 0.433 385 K N 0.870 121.356 120.400 0.144 0.000 2.074 385 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 385 K C 1.266 177.957 176.600 0.152 0.000 1.048 385 K CA 2.171 58.535 56.287 0.129 0.000 0.926 385 K CB -0.055 32.490 32.500 0.075 0.000 0.713 385 K HN 0.542 nan 8.250 nan 0.000 0.444 386 D N -0.959 119.457 120.400 0.027 0.000 2.342 386 D HA -0.052 4.587 4.640 -0.001 0.000 0.221 386 D C -0.294 175.852 176.300 -0.255 0.000 1.101 386 D CA 0.069 53.912 54.000 -0.262 0.000 0.837 386 D CB -0.036 40.314 40.800 -0.750 0.000 0.938 386 D HN 0.272 nan 8.370 nan 0.000 0.508 387 W N 4.604 125.836 121.300 -0.112 0.000 1.518 387 W HA 0.065 4.724 4.660 -0.002 0.000 0.426 387 W C -0.012 176.533 176.519 0.045 0.000 0.675 387 W CA -0.417 56.916 57.345 -0.021 0.000 1.936 387 W CB -0.943 28.549 29.460 0.053 0.000 1.749 387 W HN 0.056 nan 8.180 nan 0.000 0.247 388 H N 1.603 120.629 119.070 -0.074 0.000 3.016 388 H HA 0.357 4.912 4.556 -0.001 0.000 0.362 388 H C -2.362 172.697 175.328 -0.448 0.000 1.233 388 H CA -1.998 53.899 56.048 -0.253 0.000 1.124 388 H CB 1.421 31.078 29.762 -0.175 0.000 1.850 388 H HN -0.108 nan 8.280 nan 0.000 0.549 389 P HA 0.007 nan 4.420 nan 0.000 0.239 389 P C 0.864 177.906 177.300 -0.431 0.000 1.184 389 P CA 0.441 63.157 63.100 -0.641 0.000 0.760 389 P CB 0.338 31.910 31.700 -0.214 0.000 0.884 390 L N -2.071 119.118 121.223 -0.056 0.000 2.616 390 L HA 0.125 4.465 4.340 -0.001 0.000 0.229 390 L C 2.560 179.523 176.870 0.155 0.000 1.110 390 L CA 0.023 54.923 54.840 0.100 0.000 0.884 390 L CB -0.970 41.177 42.059 0.147 0.000 1.115 390 L HN 0.005 nan 8.230 nan 0.000 0.481 391 H N 1.437 120.367 119.070 -0.234 0.000 2.319 391 H HA -0.171 4.384 4.556 -0.002 0.000 0.299 391 H C 2.072 177.495 175.328 0.158 0.000 1.092 391 H CA 2.011 57.992 56.048 -0.112 0.000 1.302 391 H CB 0.033 29.604 29.762 -0.319 0.000 1.373 391 H HN 0.207 nan 8.280 nan 0.000 0.497 392 I N -0.724 120.007 120.570 0.269 0.000 2.163 392 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 392 I C 2.547 178.669 176.117 0.008 0.000 1.081 392 I CA 1.315 62.607 61.300 -0.014 0.000 1.353 392 I CB -0.358 37.618 38.000 -0.040 0.000 1.054 392 I HN 0.198 nan 8.210 nan 0.000 0.407 393 S N 0.504 116.255 115.700 0.084 0.000 2.374 393 S HA -0.211 4.258 4.470 -0.001 0.000 0.227 393 S C 1.528 176.151 174.600 0.038 0.000 1.037 393 S CA 1.719 59.950 58.200 0.053 0.000 1.024 393 S CB -0.284 62.952 63.200 0.061 0.000 0.861 393 S HN 0.447 nan 8.310 nan 0.000 0.456 394 D N 0.316 120.754 120.400 0.063 0.000 2.240 394 D HA 0.044 4.684 4.640 -0.001 0.000 0.206 394 D C 1.132 177.469 176.300 0.061 0.000 0.963 394 D CA 0.774 54.816 54.000 0.070 0.000 0.863 394 D CB -0.121 40.747 40.800 0.113 0.000 0.973 394 D HN 0.360 nan 8.370 nan 0.000 0.501 395 D N -0.241 120.182 120.400 0.038 0.000 2.716 395 D HA 0.045 4.684 4.640 -0.001 0.000 0.273 395 D C 2.204 178.461 176.300 -0.071 0.000 1.024 395 D CA -0.157 53.853 54.000 0.017 0.000 0.944 395 D CB 0.485 41.355 40.800 0.118 0.000 1.186 395 D HN 0.011 nan 8.370 nan 0.000 0.485 396 I N 1.870 122.329 120.570 -0.186 0.000 2.110 396 I HA -0.140 4.029 4.170 -0.001 0.000 0.236 396 I C 2.705 178.769 176.117 -0.088 0.000 1.068 396 I CA 0.887 62.087 61.300 -0.166 0.000 1.333 396 I CB -1.226 36.634 38.000 -0.234 0.000 1.054 396 I HN -0.017 nan 8.210 nan 0.000 0.402 397 L N 0.552 121.735 121.223 -0.067 0.000 2.013 397 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 397 L C -0.120 176.733 176.870 -0.029 0.000 1.073 397 L CA 1.829 56.644 54.840 -0.041 0.000 0.753 397 L CB -2.347 39.698 42.059 -0.023 0.000 0.890 397 L HN 0.186 nan 8.230 nan 0.000 0.432 398 P HA -0.147 nan 4.420 nan 0.000 0.218 398 P C 1.071 178.364 177.300 -0.012 0.000 1.149 398 P CA 1.307 64.401 63.100 -0.009 0.000 0.817 398 P CB 0.040 31.741 31.700 0.002 0.000 0.785 399 D N -1.089 119.299 120.400 -0.019 0.000 2.149 399 D HA -0.073 4.567 4.640 -0.001 0.000 0.201 399 D C 1.866 178.150 176.300 -0.027 0.000 0.972 399 D CA 0.920 54.909 54.000 -0.018 0.000 0.835 399 D CB -0.453 40.335 40.800 -0.020 0.000 0.966 399 D HN 0.071 nan 8.370 nan 0.000 0.476 400 L N 0.109 121.309 121.223 -0.039 0.000 2.005 400 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 400 L C 2.712 179.563 176.870 -0.031 0.000 1.072 400 L CA 0.733 55.547 54.840 -0.044 0.000 0.744 400 L CB -0.343 41.681 42.059 -0.058 0.000 0.895 400 L HN -0.075 nan 8.230 nan 0.000 0.433 401 R N 0.908 121.393 120.500 -0.025 0.000 2.094 401 R HA -0.201 4.138 4.340 -0.001 0.000 0.239 401 R C 2.172 178.464 176.300 -0.014 0.000 1.137 401 R CA 1.958 58.048 56.100 -0.018 0.000 0.943 401 R CB -0.951 29.341 30.300 -0.013 0.000 0.850 401 R HN 0.500 nan 8.270 nan 0.000 0.433 402 R N 0.669 121.163 120.500 -0.011 0.000 2.377 402 R HA 0.005 4.344 4.340 -0.001 0.000 0.207 402 R C 1.579 177.874 176.300 -0.009 0.000 1.075 402 R CA 1.095 57.191 56.100 -0.008 0.000 1.035 402 R CB -0.160 30.138 30.300 -0.004 0.000 0.857 402 R HN 0.121 nan 8.270 nan 0.000 0.475 403 R N -0.480 120.012 120.500 -0.014 0.000 2.265 403 R HA 0.151 4.490 4.340 -0.001 0.000 0.194 403 R C 0.790 177.081 176.300 -0.015 0.000 0.931 403 R CA 0.670 56.761 56.100 -0.015 0.000 1.032 403 R CB 1.005 31.293 30.300 -0.020 0.000 0.980 403 R HN 0.555 nan 8.270 nan 0.000 0.497 404 G N 0.271 109.061 108.800 -0.016 0.000 2.551 404 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.186 404 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.186 404 G C 0.076 174.965 174.900 -0.018 0.000 1.002 404 G CA -0.700 44.391 45.100 -0.015 0.000 0.723 404 G HN -0.015 nan 8.290 nan 0.000 0.481 405 I N 3.358 123.914 120.570 -0.023 0.000 2.752 405 I HA 0.281 4.450 4.170 -0.001 0.000 0.287 405 I C 1.550 177.656 176.117 -0.019 0.000 1.188 405 I CA 0.633 61.917 61.300 -0.025 0.000 1.427 405 I CB 0.125 38.104 38.000 -0.035 0.000 1.365 405 I HN 0.388 nan 8.210 nan 0.000 0.585 406 T N 1.463 116.007 114.554 -0.017 0.000 2.847 406 T HA 0.198 4.547 4.350 -0.001 0.000 0.279 406 T C 0.961 175.654 174.700 -0.011 0.000 0.984 406 T CA -0.626 61.467 62.100 -0.012 0.000 0.988 406 T CB 1.651 70.513 68.868 -0.010 0.000 1.040 406 T HN 0.681 nan 8.240 nan 0.000 0.528 407 E N -0.206 119.989 120.200 -0.007 0.000 2.204 407 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 407 E C 1.855 178.453 176.600 -0.003 0.000 0.989 407 E CA 0.952 57.349 56.400 -0.005 0.000 0.824 407 E CB 0.046 29.744 29.700 -0.003 0.000 0.756 407 E HN 0.869 nan 8.360 nan 0.000 0.477 408 E N 0.177 120.375 120.200 -0.003 0.000 2.107 408 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 408 E C 2.009 178.609 176.600 -0.001 0.000 0.982 408 E CA 0.699 57.099 56.400 -0.001 0.000 0.809 408 E CB 0.143 29.842 29.700 -0.002 0.000 0.756 408 E HN 0.319 nan 8.360 nan 0.000 0.459 409 Q N 0.057 119.854 119.800 -0.005 0.000 2.046 409 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 409 Q C 2.381 178.378 176.000 -0.006 0.000 0.975 409 Q CA 1.636 57.435 55.803 -0.007 0.000 0.836 409 Q CB 0.042 28.771 28.738 -0.015 0.000 0.896 409 Q HN 0.203 nan 8.270 nan 0.000 0.428 410 V N 0.694 120.602 119.914 -0.010 0.000 2.332 410 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 410 V C 2.252 178.347 176.094 0.002 0.000 1.055 410 V CA 2.037 64.331 62.300 -0.010 0.000 1.038 410 V CB -1.211 30.605 31.823 -0.012 0.000 0.651 410 V HN 0.559 nan 8.190 nan 0.000 0.450 411 G N -1.696 107.107 108.800 0.005 0.000 2.432 411 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.219 411 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.219 411 G C 1.539 176.451 174.900 0.020 0.000 1.135 411 G CA 0.828 45.936 45.100 0.013 0.000 0.767 411 G HN 0.525 nan 8.290 nan 0.000 0.550 412 Q N -0.817 118.994 119.800 0.018 0.000 2.123 412 Q HA 0.137 4.476 4.340 -0.001 0.000 0.199 412 Q C 2.649 178.671 176.000 0.037 0.000 0.966 412 Q CA 0.826 56.644 55.803 0.026 0.000 0.845 412 Q CB -0.102 28.648 28.738 0.021 0.000 0.907 412 Q HN 0.487 nan 8.270 nan 0.000 0.439 413 M N -0.618 118.999 119.600 0.029 0.000 2.123 413 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 413 M C 2.295 178.626 176.300 0.052 0.000 1.069 413 M CA 1.856 57.179 55.300 0.038 0.000 1.133 413 M CB -0.187 32.421 32.600 0.013 0.000 1.356 413 M HN 0.277 nan 8.290 nan 0.000 0.415 414 T N -3.016 111.561 114.554 0.039 0.000 3.054 414 T HA 0.104 4.453 4.350 -0.001 0.000 0.259 414 T C 1.349 176.082 174.700 0.054 0.000 1.092 414 T CA 0.565 62.693 62.100 0.046 0.000 1.121 414 T CB 0.017 68.903 68.868 0.030 0.000 0.912 414 T HN 0.184 nan 8.240 nan 0.000 0.489 415 V N 0.181 120.126 119.914 0.052 0.000 3.102 415 V HA 0.399 4.518 4.120 -0.001 0.000 0.225 415 V C 2.871 179.003 176.094 0.062 0.000 1.301 415 V CA 0.473 62.806 62.300 0.054 0.000 1.308 415 V CB -0.804 31.043 31.823 0.039 0.000 1.129 415 V HN 0.458 nan 8.190 nan 0.000 0.502 416 G N 1.373 110.204 108.800 0.051 0.000 2.545 416 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 416 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 416 G C 1.318 176.257 174.900 0.064 0.000 1.218 416 G CA 1.441 46.571 45.100 0.049 0.000 0.787 416 G HN 0.474 nan 8.290 nan 0.000 0.571 417 N N 1.608 120.350 118.700 0.070 0.000 2.036 417 N HA -0.084 4.656 4.740 -0.001 0.000 0.195 417 N C -0.232 175.351 175.510 0.121 0.000 1.037 417 N CA 1.676 54.774 53.050 0.080 0.000 0.855 417 N CB -1.507 37.031 38.487 0.084 0.000 1.033 417 N HN 0.244 nan 8.380 nan 0.000 0.423 418 P HA -0.014 nan 4.420 nan 0.000 0.220 418 P C 1.059 178.544 177.300 0.310 0.000 1.148 418 P CA 1.338 64.650 63.100 0.353 0.000 0.803 418 P CB -0.040 31.818 31.700 0.263 0.000 0.782 419 A N 0.074 122.997 122.820 0.171 0.000 1.877 419 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 419 A C 2.416 180.066 177.584 0.110 0.000 1.186 419 A CA 1.804 53.920 52.037 0.131 0.000 0.620 419 A CB -1.132 17.918 19.000 0.084 0.000 0.822 419 A HN 0.063 nan 8.150 nan 0.000 0.443 420 R N -1.007 119.536 120.500 0.071 0.000 2.075 420 R HA -0.029 4.310 4.340 -0.001 0.000 0.226 420 R C 2.040 178.340 176.300 -0.000 0.000 1.114 420 R CA 1.379 57.499 56.100 0.034 0.000 0.972 420 R CB -0.340 29.970 30.300 0.017 0.000 0.869 420 R HN 0.416 nan 8.270 nan 0.000 0.437 421 L N -0.013 121.175 121.223 -0.058 0.000 2.056 421 L HA 0.006 4.345 4.340 -0.001 0.000 0.207 421 L C 1.246 177.874 176.870 -0.403 0.000 1.078 421 L CA 1.816 56.490 54.840 -0.276 0.000 0.749 421 L CB -0.231 41.560 42.059 -0.446 0.000 0.901 421 L HN 0.168 nan 8.230 nan 0.000 0.433 422 F N -0.706 119.274 119.950 0.049 0.000 2.717 422 F HA 0.394 4.921 4.527 -0.001 0.000 0.295 422 F C 1.748 177.580 175.800 0.053 0.000 1.117 422 F CA 0.010 58.033 58.000 0.039 0.000 1.361 422 F CB -0.911 38.104 39.000 0.024 0.000 1.112 422 F HN 0.076 nan 8.300 nan 0.000 0.594 423 G N 0.000 108.937 108.800 0.228 0.000 5.446 423 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 423 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 423 G CA 0.000 45.219 45.100 0.198 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925