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 2vgo_1_A DATA FIRST_RESID 87 DATA SEQUENCE KFTIDDFDIG RPLGKGKFGN VYLAREKQNK FIMALKVLFK SQLEKEGVEH DATA SEQUENCE QLRREIEIQS HLRHPNILRM YNYFHDRKRI YLMLEFAPRG ELYKELQKHG DATA SEQUENCE RFDEQRSATF MEELADALHY CHERKVIHRD IKPENLLMGY KGELKIADFG DATA SEQUENCE WSVHAPSLRR RXMCGTLDYL PPEMIEGKTH DEKVDLWCAG VLCYEFLVGM DATA SEQUENCE PPFDSPSHTE THRRIVNVDL KFPPFLSDGS KDLISKLLRY HPPQRLPLKG DATA SEQUENCE VMEHPWVKAN SRRVLPPVY 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.388 176.600 -0.354 0.000 0.988 87 K CA 0.000 56.146 56.287 -0.235 0.000 0.838 87 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 88 F N 1.438 121.250 119.950 -0.230 0.000 2.418 88 F HA 0.256 4.797 4.527 0.024 0.000 0.341 88 F C 1.392 176.694 175.800 -0.831 0.000 1.120 88 F CA 0.510 58.205 58.000 -0.510 0.000 1.232 88 F CB 1.180 39.864 39.000 -0.527 0.000 1.175 88 F HN 0.507 nan 8.300 nan 0.000 0.569 89 T N -0.375 113.826 114.554 -0.589 0.000 2.887 89 T HA 0.344 4.707 4.350 0.020 0.000 0.292 89 T C 0.454 174.929 174.700 -0.374 0.000 1.087 89 T CA -0.727 61.053 62.100 -0.535 0.000 1.009 89 T CB 1.316 70.062 68.868 -0.203 0.000 1.203 89 T HN 0.455 nan 8.240 nan 0.000 0.518 90 I N 0.675 121.158 120.570 -0.146 0.000 2.454 90 I HA -0.001 4.181 4.170 0.020 0.000 0.254 90 I C 1.656 177.848 176.117 0.126 0.000 1.156 90 I CA 1.378 62.686 61.300 0.013 0.000 1.433 90 I CB -0.590 37.336 38.000 -0.123 0.000 1.082 90 I HN 0.864 nan 8.210 nan 0.000 0.432 91 D N 0.086 120.496 120.400 0.017 0.000 2.378 91 D HA -0.129 4.523 4.640 0.020 0.000 0.227 91 D C 1.257 177.525 176.300 -0.053 0.000 1.012 91 D CA 0.599 54.596 54.000 -0.005 0.000 0.905 91 D CB -0.129 40.650 40.800 -0.035 0.000 0.895 91 D HN 0.345 nan 8.370 nan 0.000 0.532 92 D N -0.856 119.480 120.400 -0.107 0.000 2.349 92 D HA 0.029 4.681 4.640 0.020 0.000 0.224 92 D C -0.436 175.497 176.300 -0.612 0.000 1.029 92 D CA 0.328 54.105 54.000 -0.372 0.000 0.879 92 D CB 0.129 40.635 40.800 -0.490 0.000 0.906 92 D HN 0.223 nan 8.370 nan 0.000 0.528 93 F N 0.724 120.659 119.950 -0.025 0.000 2.556 93 F HA 0.256 4.800 4.527 0.028 0.000 0.314 93 F C 0.255 176.046 175.800 -0.014 0.000 1.106 93 F CA -1.268 56.729 58.000 -0.004 0.000 0.911 93 F CB 1.491 40.502 39.000 0.019 0.000 1.190 93 F HN -0.380 nan 8.300 nan 0.000 0.448 94 D N 3.954 124.441 120.400 0.144 0.000 2.317 94 D HA 0.220 4.872 4.640 0.020 0.000 0.252 94 D C 0.078 176.431 176.300 0.089 0.000 1.174 94 D CA 0.019 54.068 54.000 0.082 0.000 0.866 94 D CB 1.315 42.139 40.800 0.040 0.000 1.127 94 D HN 0.153 nan 8.370 nan 0.000 0.467 95 I N 2.198 122.798 120.570 0.049 0.000 2.416 95 I HA 0.126 4.308 4.170 0.020 0.000 0.288 95 I C 1.592 177.720 176.117 0.018 0.000 1.051 95 I CA -0.042 61.266 61.300 0.013 0.000 1.375 95 I CB 0.864 38.816 38.000 -0.080 0.000 1.407 95 I HN 0.424 nan 8.210 nan 0.000 0.516 96 G N 7.271 116.089 108.800 0.029 0.000 2.524 96 G HA2 0.120 4.092 3.960 0.020 0.000 0.210 96 G HA3 0.120 4.092 3.960 0.020 0.000 0.210 96 G C 0.460 175.388 174.900 0.048 0.000 1.187 96 G CA 0.004 45.116 45.100 0.019 0.000 0.825 96 G HN 0.657 nan 8.290 nan 0.000 0.558 97 R N -0.753 119.803 120.500 0.093 0.000 2.753 97 R HA 0.330 4.682 4.340 0.020 0.000 0.272 97 R C -3.472 172.954 176.300 0.210 0.000 1.034 97 R CA -1.519 54.660 56.100 0.132 0.000 0.869 97 R CB 1.095 31.437 30.300 0.070 0.000 1.264 97 R HN -0.031 nan 8.270 nan 0.000 0.481 98 P HA 0.130 nan 4.420 nan 0.000 0.271 98 P C 0.017 177.303 177.300 -0.022 0.000 1.216 98 P CA -0.405 62.703 63.100 0.014 0.000 0.776 98 P CB 1.088 32.785 31.700 -0.006 0.000 0.881 99 L N 1.150 122.323 121.223 -0.083 0.000 2.425 99 L HA 0.389 4.741 4.340 0.020 0.000 0.215 99 L C 1.284 178.148 176.870 -0.010 0.000 1.065 99 L CA 0.626 55.469 54.840 0.004 0.000 0.842 99 L CB 0.033 42.130 42.059 0.065 0.000 1.033 99 L HN 0.561 nan 8.230 nan 0.000 0.474 100 G N 0.234 108.984 108.800 -0.083 0.000 2.601 100 G HA2 0.400 4.372 3.960 0.020 0.000 0.291 100 G HA3 0.400 4.372 3.960 0.020 0.000 0.291 100 G C -1.898 172.945 174.900 -0.094 0.000 1.456 100 G CA -0.559 44.511 45.100 -0.050 0.000 0.804 100 G HN -0.156 nan 8.290 nan 0.000 0.499 101 K N 0.307 120.682 120.400 -0.042 0.000 2.324 101 K HA 0.822 5.154 4.320 0.020 0.000 0.253 101 K C -0.251 176.344 176.600 -0.007 0.000 0.932 101 K CA -0.771 55.495 56.287 -0.035 0.000 0.799 101 K CB 2.316 34.806 32.500 -0.017 0.000 1.154 101 K HN 1.016 nan 8.250 nan 0.000 0.425 102 G N 1.359 110.163 108.800 0.006 0.000 2.730 102 G HA2 0.350 4.323 3.960 0.020 0.000 0.289 102 G HA3 0.350 4.323 3.960 0.020 0.000 0.289 102 G C -0.409 174.501 174.900 0.016 0.000 1.341 102 G CA -0.729 44.390 45.100 0.032 0.000 0.932 102 G HN 0.362 nan 8.290 nan 0.000 0.481 103 K N 0.106 120.504 120.400 -0.003 0.000 2.520 103 K HA 0.296 4.628 4.320 0.020 0.000 0.205 103 K C -0.277 176.056 176.600 -0.445 0.000 1.035 103 K CA -0.001 56.174 56.287 -0.187 0.000 1.188 103 K CB -0.098 32.264 32.500 -0.231 0.000 0.894 103 K HN 0.446 nan 8.250 nan 0.000 0.497 104 F N -1.437 118.525 119.950 0.019 0.000 2.938 104 F HA 0.220 4.733 4.527 -0.023 0.000 0.370 104 F C 1.090 176.963 175.800 0.122 0.000 0.981 104 F CA -0.195 57.832 58.000 0.046 0.000 1.108 104 F CB 1.536 40.535 39.000 -0.001 0.000 1.086 104 F HN 0.106 nan 8.300 nan 0.000 0.569 105 G N -0.255 108.689 108.800 0.240 0.000 2.392 105 G HA2 0.263 4.235 3.960 0.020 0.000 0.260 105 G HA3 0.263 4.235 3.960 0.020 0.000 0.260 105 G C -1.915 173.043 174.900 0.097 0.000 1.226 105 G CA -0.774 44.456 45.100 0.216 0.000 0.913 105 G HN -0.107 nan 8.290 nan 0.000 0.483 106 N N -1.292 117.424 118.700 0.026 0.000 2.455 106 N HA 0.621 5.373 4.740 0.020 0.000 0.278 106 N C -1.400 173.950 175.510 -0.267 0.000 1.291 106 N CA -0.388 52.566 53.050 -0.159 0.000 0.780 106 N CB 2.773 41.093 38.487 -0.279 0.000 1.520 106 N HN 0.391 nan 8.380 nan 0.000 0.486 107 V N 1.679 121.363 119.914 -0.384 0.000 2.513 107 V HA 0.500 4.632 4.120 0.020 0.000 0.299 107 V C -1.201 174.609 176.094 -0.474 0.000 1.035 107 V CA -0.527 61.612 62.300 -0.269 0.000 0.889 107 V CB 0.739 32.509 31.823 -0.088 0.000 0.988 107 V HN 0.546 nan 8.190 nan 0.000 0.440 108 Y N 3.088 123.396 120.300 0.015 0.000 2.499 108 Y HA 0.605 5.181 4.550 0.043 0.000 0.347 108 Y C -0.176 175.702 175.900 -0.036 0.000 0.987 108 Y CA -1.036 57.065 58.100 0.001 0.000 1.044 108 Y CB 1.890 40.353 38.460 0.005 0.000 1.245 108 Y HN 0.525 nan 8.280 nan 0.000 0.461 109 L N 3.048 124.309 121.223 0.062 0.000 2.410 109 L HA 0.663 5.015 4.340 0.020 0.000 0.273 109 L C -0.279 176.569 176.870 -0.036 0.000 1.144 109 L CA 0.247 55.009 54.840 -0.130 0.000 0.863 109 L CB -0.340 41.557 42.059 -0.270 0.000 1.140 109 L HN 0.735 nan 8.230 nan 0.000 0.463 110 A N 5.906 128.700 122.820 -0.044 0.000 2.515 110 A HA 0.814 5.147 4.320 0.020 0.000 0.296 110 A C -0.922 176.706 177.584 0.074 0.000 1.094 110 A CA -0.833 51.236 52.037 0.053 0.000 0.718 110 A CB 1.272 20.328 19.000 0.093 0.000 1.307 110 A HN 0.699 nan 8.150 nan 0.000 0.408 111 R N 1.011 121.591 120.500 0.134 0.000 2.451 111 R HA 0.429 4.781 4.340 0.020 0.000 0.307 111 R C -0.795 175.600 176.300 0.160 0.000 0.965 111 R CA -0.349 55.816 56.100 0.107 0.000 0.865 111 R CB 1.133 31.450 30.300 0.028 0.000 1.174 111 R HN 0.896 nan 8.270 nan 0.000 0.455 112 E N 3.966 124.260 120.200 0.157 0.000 2.290 112 E HA 0.077 4.439 4.350 0.020 0.000 0.277 112 E C -0.179 176.356 176.600 -0.107 0.000 1.035 112 E CA -0.223 56.096 56.400 -0.134 0.000 0.873 112 E CB 1.405 30.948 29.700 -0.261 0.000 1.029 112 E HN 0.484 nan 8.360 nan 0.000 0.419 113 K N 2.558 122.850 120.400 -0.180 0.000 2.057 113 K HA -0.237 4.095 4.320 0.020 0.000 0.207 113 K C 1.827 178.378 176.600 -0.081 0.000 1.049 113 K CA 1.590 57.814 56.287 -0.104 0.000 0.931 113 K CB -0.066 32.365 32.500 -0.116 0.000 0.714 113 K HN 0.570 nan 8.250 nan 0.000 0.440 114 Q N 1.703 121.441 119.800 -0.103 0.000 2.030 114 Q HA -0.162 4.190 4.340 0.020 0.000 0.204 114 Q C 0.678 176.649 176.000 -0.047 0.000 0.986 114 Q CA 2.045 57.800 55.803 -0.081 0.000 0.843 114 Q CB -0.073 28.607 28.738 -0.097 0.000 0.904 114 Q HN 0.330 nan 8.270 nan 0.000 0.420 115 N N -0.593 118.092 118.700 -0.026 0.000 2.230 115 N HA 0.119 4.871 4.740 0.020 0.000 0.202 115 N C -0.865 174.683 175.510 0.063 0.000 1.119 115 N CA -0.055 52.998 53.050 0.005 0.000 0.851 115 N CB 0.656 39.127 38.487 -0.026 0.000 0.990 115 N HN 0.040 nan 8.380 nan 0.000 0.497 116 K N 0.445 120.873 120.400 0.047 0.000 3.035 116 K HA -0.224 4.108 4.320 0.020 0.000 0.262 116 K C -0.953 175.706 176.600 0.098 0.000 1.024 116 K CA 0.581 56.898 56.287 0.050 0.000 0.748 116 K CB -1.803 30.713 32.500 0.027 0.000 1.247 116 K HN 0.324 nan 8.250 nan 0.000 0.482 117 F N 0.835 120.763 119.950 -0.037 0.000 2.404 117 F HA 0.413 4.952 4.527 0.020 0.000 0.354 117 F C 0.649 176.451 175.800 0.004 0.000 1.122 117 F CA -1.036 56.944 58.000 -0.033 0.000 1.080 117 F CB 0.682 39.632 39.000 -0.083 0.000 1.131 117 F HN 0.011 nan 8.300 nan 0.000 0.471 118 I N 8.359 128.618 120.570 -0.519 0.000 2.371 118 I HA 0.291 4.473 4.170 0.020 0.000 0.290 118 I C 0.100 176.007 176.117 -0.350 0.000 1.028 118 I CA -0.118 60.981 61.300 -0.335 0.000 1.345 118 I CB 0.869 38.714 38.000 -0.259 0.000 1.407 118 I HN 0.733 nan 8.210 nan 0.000 0.501 119 M N 5.308 124.872 119.600 -0.061 0.000 3.079 119 M HA 0.880 5.372 4.480 0.020 0.000 0.277 119 M C -1.573 174.792 176.300 0.109 0.000 1.317 119 M CA -0.903 54.497 55.300 0.167 0.000 0.793 119 M CB 2.107 34.954 32.600 0.411 0.000 1.690 119 M HN 0.366 nan 8.290 nan 0.000 0.451 120 A N 1.164 124.108 122.820 0.205 0.000 2.337 120 A HA 0.853 5.185 4.320 0.020 0.000 0.329 120 A C -1.293 176.350 177.584 0.098 0.000 1.146 120 A CA -0.741 51.378 52.037 0.137 0.000 0.800 120 A CB 1.175 20.297 19.000 0.203 0.000 1.220 120 A HN 0.804 nan 8.150 nan 0.000 0.472 121 L N 2.155 123.420 121.223 0.070 0.000 2.319 121 L HA 0.418 4.770 4.340 0.020 0.000 0.281 121 L C 0.082 176.999 176.870 0.078 0.000 1.005 121 L CA -0.432 54.427 54.840 0.032 0.000 0.828 121 L CB 1.696 43.743 42.059 -0.021 0.000 1.227 121 L HN 0.792 nan 8.230 nan 0.000 0.415 122 K N 3.291 123.698 120.400 0.011 0.000 2.248 122 K HA 0.513 4.845 4.320 0.020 0.000 0.281 122 K C -1.197 175.347 176.600 -0.093 0.000 1.054 122 K CA -0.487 55.785 56.287 -0.025 0.000 0.903 122 K CB 1.318 33.792 32.500 -0.042 0.000 1.077 122 K HN 0.315 nan 8.250 nan 0.000 0.474 123 V N 6.698 126.553 119.914 -0.099 0.000 2.384 123 V HA 0.389 4.521 4.120 0.020 0.000 0.287 123 V C -0.379 175.522 176.094 -0.322 0.000 1.020 123 V CA -0.827 61.286 62.300 -0.313 0.000 0.850 123 V CB 1.136 32.842 31.823 -0.196 0.000 0.987 123 V HN 0.688 nan 8.190 nan 0.000 0.436 124 L N 4.461 125.427 121.223 -0.429 0.000 2.346 124 L HA 0.631 4.983 4.340 0.020 0.000 0.274 124 L C -0.965 175.685 176.870 -0.367 0.000 1.007 124 L CA -0.500 54.191 54.840 -0.248 0.000 0.818 124 L CB 2.169 44.136 42.059 -0.152 0.000 1.284 124 L HN 0.423 nan 8.230 nan 0.000 0.424 125 F N 1.683 121.613 119.950 -0.032 0.000 2.411 125 F HA 0.296 4.825 4.527 0.004 0.000 0.355 125 F C 1.430 177.230 175.800 0.001 0.000 1.117 125 F CA -0.370 57.616 58.000 -0.023 0.000 1.139 125 F CB 1.204 40.203 39.000 -0.000 0.000 1.120 125 F HN 0.440 nan 8.300 nan 0.000 0.493 126 K N 0.852 121.323 120.400 0.119 0.000 2.063 126 K HA -0.179 4.153 4.320 0.020 0.000 0.208 126 K C 2.252 178.911 176.600 0.098 0.000 1.048 126 K CA 1.627 57.956 56.287 0.071 0.000 0.928 126 K CB -0.148 32.385 32.500 0.054 0.000 0.713 126 K HN 0.575 nan 8.250 nan 0.000 0.442 127 S N 0.920 116.698 115.700 0.131 0.000 2.383 127 S HA -0.196 4.287 4.470 0.020 0.000 0.227 127 S C 2.090 176.746 174.600 0.093 0.000 1.026 127 S CA 1.232 59.488 58.200 0.092 0.000 0.981 127 S CB -0.032 63.213 63.200 0.075 0.000 0.818 127 S HN 0.315 nan 8.310 nan 0.000 0.472 128 Q N 0.065 119.944 119.800 0.131 0.000 2.119 128 Q HA -0.052 4.300 4.340 0.020 0.000 0.201 128 Q C 2.102 178.254 176.000 0.253 0.000 0.972 128 Q CA 1.380 57.262 55.803 0.132 0.000 0.847 128 Q CB -0.178 28.626 28.738 0.111 0.000 0.903 128 Q HN 0.564 nan 8.270 nan 0.000 0.433 129 L N 0.388 121.768 121.223 0.262 0.000 2.046 129 L HA -0.182 4.170 4.340 0.020 0.000 0.208 129 L C 2.519 179.443 176.870 0.091 0.000 1.077 129 L CA 1.638 56.582 54.840 0.174 0.000 0.747 129 L CB -0.419 41.648 42.059 0.014 0.000 0.896 129 L HN 0.347 nan 8.230 nan 0.000 0.432 130 E N 0.512 120.751 120.200 0.065 0.000 2.072 130 E HA -0.214 4.148 4.350 0.020 0.000 0.191 130 E C 2.150 178.782 176.600 0.053 0.000 0.985 130 E CA 1.029 57.451 56.400 0.037 0.000 0.801 130 E CB 0.151 29.866 29.700 0.025 0.000 0.750 130 E HN 0.345 nan 8.360 nan 0.000 0.452 131 K N 0.162 120.602 120.400 0.066 0.000 2.147 131 K HA -0.110 4.222 4.320 0.020 0.000 0.205 131 K C 1.870 178.511 176.600 0.068 0.000 1.049 131 K CA 1.068 57.387 56.287 0.053 0.000 0.936 131 K CB 0.076 32.598 32.500 0.036 0.000 0.722 131 K HN 0.125 nan 8.250 nan 0.000 0.446 132 E N -0.367 119.906 120.200 0.121 0.000 2.481 132 E HA -0.012 4.350 4.350 0.020 0.000 0.195 132 E C 0.785 177.450 176.600 0.108 0.000 1.047 132 E CA 0.486 56.978 56.400 0.154 0.000 0.867 132 E CB 0.503 30.412 29.700 0.349 0.000 0.858 132 E HN 0.475 nan 8.360 nan 0.000 0.513 133 G N 1.758 110.602 108.800 0.072 0.000 2.246 133 G HA2 -0.280 3.692 3.960 0.020 0.000 0.273 133 G HA3 -0.280 3.692 3.960 0.020 0.000 0.273 133 G C 0.767 175.676 174.900 0.014 0.000 1.055 133 G CA 0.539 45.664 45.100 0.041 0.000 0.851 133 G HN 0.305 nan 8.290 nan 0.000 0.500 134 V N -3.407 116.489 119.914 -0.030 0.000 3.121 134 V HA 0.486 4.618 4.120 0.020 0.000 0.344 134 V C 1.581 177.583 176.094 -0.152 0.000 1.390 134 V CA 0.896 63.125 62.300 -0.119 0.000 1.177 134 V CB 0.277 31.941 31.823 -0.265 0.000 1.163 134 V HN 0.278 nan 8.190 nan 0.000 0.484 135 E N 0.227 120.355 120.200 -0.119 0.000 2.051 135 E HA -0.146 4.216 4.350 0.020 0.000 0.192 135 E C 2.028 178.495 176.600 -0.221 0.000 0.991 135 E CA 1.885 58.171 56.400 -0.190 0.000 0.799 135 E CB -0.346 29.220 29.700 -0.223 0.000 0.748 135 E HN 0.704 nan 8.360 nan 0.000 0.449 136 H N 0.081 119.099 119.070 -0.086 0.000 2.462 136 H HA -0.038 4.530 4.556 0.020 0.000 0.292 136 H C 2.051 177.322 175.328 -0.095 0.000 1.049 136 H CA 1.327 57.329 56.048 -0.076 0.000 1.334 136 H CB 0.165 29.897 29.762 -0.050 0.000 1.404 136 H HN 0.260 nan 8.280 nan 0.000 0.544 137 Q N 0.441 120.230 119.800 -0.018 0.000 2.046 137 Q HA -0.125 4.227 4.340 0.020 0.000 0.200 137 Q C 2.354 178.265 176.000 -0.148 0.000 0.975 137 Q CA 1.121 56.865 55.803 -0.099 0.000 0.836 137 Q CB 0.002 28.644 28.738 -0.161 0.000 0.896 137 Q HN 0.261 nan 8.270 nan 0.000 0.428 138 L N 0.708 121.815 121.223 -0.192 0.000 2.056 138 L HA -0.138 4.214 4.340 0.020 0.000 0.207 138 L C 2.367 179.125 176.870 -0.188 0.000 1.078 138 L CA 1.703 56.413 54.840 -0.217 0.000 0.749 138 L CB -0.447 41.459 42.059 -0.256 0.000 0.901 138 L HN 0.129 nan 8.230 nan 0.000 0.433 139 R N -0.531 119.870 120.500 -0.165 0.000 2.091 139 R HA -0.223 4.129 4.340 0.020 0.000 0.238 139 R C 2.569 178.811 176.300 -0.097 0.000 1.136 139 R CA 1.900 57.913 56.100 -0.145 0.000 0.959 139 R CB -0.269 29.964 30.300 -0.111 0.000 0.856 139 R HN 0.412 nan 8.270 nan 0.000 0.437 140 R N 0.716 121.181 120.500 -0.057 0.000 2.066 140 R HA -0.136 4.217 4.340 0.020 0.000 0.232 140 R C 1.830 178.102 176.300 -0.046 0.000 1.131 140 R CA 1.796 57.880 56.100 -0.026 0.000 0.955 140 R CB -0.086 30.213 30.300 -0.002 0.000 0.851 140 R HN 0.322 nan 8.270 nan 0.000 0.432 141 E N 0.317 120.472 120.200 -0.076 0.000 2.085 141 E HA -0.215 4.147 4.350 0.020 0.000 0.194 141 E C 2.082 178.614 176.600 -0.113 0.000 0.994 141 E CA 1.638 57.995 56.400 -0.071 0.000 0.801 141 E CB -0.139 29.507 29.700 -0.089 0.000 0.743 141 E HN 0.441 nan 8.360 nan 0.000 0.453 142 I N 1.066 121.538 120.570 -0.162 0.000 2.202 142 I HA -0.223 3.960 4.170 0.020 0.000 0.242 142 I C 2.487 178.505 176.117 -0.165 0.000 1.091 142 I CA 0.819 61.983 61.300 -0.227 0.000 1.368 142 I CB -0.185 37.572 38.000 -0.404 0.000 1.058 142 I HN 0.016 nan 8.210 nan 0.000 0.410 143 E N 1.021 121.164 120.200 -0.095 0.000 2.058 143 E HA -0.198 4.164 4.350 0.020 0.000 0.194 143 E C 2.235 178.895 176.600 0.099 0.000 0.997 143 E CA 1.451 57.876 56.400 0.041 0.000 0.801 143 E CB -0.271 29.465 29.700 0.060 0.000 0.746 143 E HN 0.493 nan 8.360 nan 0.000 0.450 144 I N 0.589 121.150 120.570 -0.014 0.000 2.113 144 I HA -0.301 3.881 4.170 0.020 0.000 0.238 144 I C 2.826 178.818 176.117 -0.208 0.000 1.070 144 I CA 1.349 62.604 61.300 -0.074 0.000 1.332 144 I CB -0.323 37.626 38.000 -0.085 0.000 1.044 144 I HN 0.131 nan 8.210 nan 0.000 0.402 145 Q N 0.657 120.248 119.800 -0.347 0.000 2.170 145 Q HA -0.202 4.150 4.340 0.020 0.000 0.203 145 Q C 2.204 178.077 176.000 -0.212 0.000 0.976 145 Q CA 1.993 57.531 55.803 -0.442 0.000 0.858 145 Q CB -0.001 28.513 28.738 -0.373 0.000 0.907 145 Q HN 0.592 nan 8.270 nan 0.000 0.433 146 S N -1.059 114.546 115.700 -0.158 0.000 2.515 146 S HA -0.104 4.378 4.470 0.020 0.000 0.231 146 S C 1.054 175.510 174.600 -0.240 0.000 0.987 146 S CA 0.572 58.679 58.200 -0.154 0.000 0.936 146 S CB -0.109 63.040 63.200 -0.086 0.000 0.766 146 S HN 0.464 nan 8.310 nan 0.000 0.528 147 H N 0.343 119.407 119.070 -0.011 0.000 2.594 147 H HA 0.461 5.029 4.556 0.020 0.000 0.279 147 H C -0.326 175.041 175.328 0.065 0.000 1.042 147 H CA -0.190 55.869 56.048 0.018 0.000 1.177 147 H CB 0.293 30.046 29.762 -0.015 0.000 1.524 147 H HN 0.377 nan 8.280 nan 0.000 0.537 148 L N 1.546 122.848 121.223 0.131 0.000 2.296 148 L HA 0.452 4.804 4.340 0.020 0.000 0.286 148 L C 0.086 177.032 176.870 0.128 0.000 1.023 148 L CA -0.473 54.504 54.840 0.227 0.000 0.812 148 L CB 1.709 43.844 42.059 0.127 0.000 1.223 148 L HN -0.118 nan 8.230 nan 0.000 0.421 149 R N 2.128 122.717 120.500 0.150 0.000 2.407 149 R HA 0.475 4.827 4.340 0.020 0.000 0.298 149 R C -1.272 174.892 176.300 -0.227 0.000 1.166 149 R CA -0.766 55.344 56.100 0.016 0.000 1.006 149 R CB 1.480 31.846 30.300 0.111 0.000 1.145 149 R HN 0.560 nan 8.270 nan 0.000 0.538 150 H N 2.150 121.012 119.070 -0.346 0.000 2.974 150 H HA 0.243 4.811 4.556 0.020 0.000 0.366 150 H C -1.933 173.308 175.328 -0.145 0.000 1.155 150 H CA -1.694 54.117 56.048 -0.395 0.000 1.186 150 H CB 2.288 31.628 29.762 -0.703 0.000 1.799 150 H HN 0.195 nan 8.280 nan 0.000 0.541 151 P HA -0.107 nan 4.420 nan 0.000 0.225 151 P C -0.099 177.249 177.300 0.081 0.000 1.148 151 P CA 1.021 64.061 63.100 -0.100 0.000 0.779 151 P CB 0.441 32.043 31.700 -0.164 0.000 0.780 152 N N -0.314 118.592 118.700 0.344 0.000 2.275 152 N HA 0.230 4.982 4.740 0.020 0.000 0.236 152 N C 0.135 175.759 175.510 0.190 0.000 1.154 152 N CA -0.005 53.206 53.050 0.268 0.000 0.866 152 N CB 1.043 39.691 38.487 0.268 0.000 1.093 152 N HN 0.273 nan 8.380 nan 0.000 0.515 153 I N 1.230 121.913 120.570 0.188 0.000 2.466 153 I HA 0.208 4.390 4.170 0.020 0.000 0.289 153 I C -0.315 175.878 176.117 0.127 0.000 1.026 153 I CA -0.993 60.409 61.300 0.170 0.000 1.078 153 I CB 2.482 40.590 38.000 0.179 0.000 1.249 153 I HN -0.192 nan 8.210 nan 0.000 0.429 154 L N 6.319 127.625 121.223 0.139 0.000 2.584 154 L HA 0.087 4.439 4.340 0.020 0.000 0.272 154 L C 0.492 177.366 176.870 0.006 0.000 1.195 154 L CA 0.367 55.250 54.840 0.072 0.000 0.920 154 L CB 0.046 42.157 42.059 0.087 0.000 1.173 154 L HN 0.507 nan 8.230 nan 0.000 0.489 155 R N 5.287 125.729 120.500 -0.096 0.000 2.438 155 R HA 0.325 4.677 4.340 0.020 0.000 0.287 155 R C -0.555 175.526 176.300 -0.364 0.000 1.077 155 R CA 0.122 56.089 56.100 -0.221 0.000 1.034 155 R CB 0.469 30.600 30.300 -0.282 0.000 0.993 155 R HN 0.743 nan 8.270 nan 0.000 0.459 156 M N 6.296 125.751 119.600 -0.241 0.000 2.047 156 M HA 0.187 4.679 4.480 0.020 0.000 0.342 156 M C -0.568 175.661 176.300 -0.118 0.000 1.058 156 M CA -0.267 54.925 55.300 -0.179 0.000 0.991 156 M CB 0.757 33.325 32.600 -0.053 0.000 1.474 156 M HN 0.840 nan 8.290 nan 0.000 0.419 157 Y N 2.759 123.096 120.300 0.062 0.000 2.220 157 Y HA 0.027 4.591 4.550 0.022 0.000 0.291 157 Y C 1.379 177.276 175.900 -0.005 0.000 1.129 157 Y CA 0.498 58.612 58.100 0.024 0.000 1.161 157 Y CB 0.238 38.710 38.460 0.020 0.000 0.997 157 Y HN 0.683 nan 8.280 nan 0.000 0.522 158 N N -2.125 116.670 118.700 0.159 0.000 3.413 158 N HA 0.120 4.872 4.740 0.020 0.000 0.273 158 N C -2.099 173.489 175.510 0.130 0.000 1.458 158 N CA -0.541 52.519 53.050 0.016 0.000 0.860 158 N CB 0.898 39.409 38.487 0.039 0.000 1.556 158 N HN 0.004 nan 8.380 nan 0.000 0.475 159 Y N -0.813 119.601 120.300 0.189 0.000 2.656 159 Y HA 0.772 5.336 4.550 0.022 0.000 0.334 159 Y C -1.003 175.106 175.900 0.349 0.000 1.179 159 Y CA -1.227 56.959 58.100 0.145 0.000 1.050 159 Y CB 0.803 39.277 38.460 0.023 0.000 1.308 159 Y HN 0.462 nan 8.280 nan 0.000 0.456 160 F N -1.179 119.009 119.950 0.397 0.000 2.779 160 F HA 0.866 5.410 4.527 0.027 0.000 0.316 160 F C -1.318 174.776 175.800 0.490 0.000 1.164 160 F CA -1.261 56.968 58.000 0.382 0.000 0.924 160 F CB 1.730 40.892 39.000 0.270 0.000 1.348 160 F HN 0.884 nan 8.300 nan 0.000 0.467 161 H N -1.651 117.687 119.070 0.446 0.000 3.016 161 H HA 0.781 5.348 4.556 0.019 0.000 0.362 161 H C -1.906 173.646 175.328 0.373 0.000 1.233 161 H CA -0.780 55.466 56.048 0.331 0.000 1.124 161 H CB 2.391 32.252 29.762 0.164 0.000 1.850 161 H HN 0.777 nan 8.280 nan 0.000 0.549 162 D N 0.081 120.654 120.400 0.288 0.000 2.808 162 D HA 0.264 4.916 4.640 0.020 0.000 0.249 162 D C 0.957 177.338 176.300 0.134 0.000 1.151 162 D CA -1.058 53.029 54.000 0.144 0.000 1.089 162 D CB 0.591 41.533 40.800 0.238 0.000 1.295 162 D HN 0.573 nan 8.370 nan 0.000 0.631 163 R N -0.813 119.757 120.500 0.115 0.000 2.105 163 R HA 0.011 4.364 4.340 0.020 0.000 0.239 163 R C 1.191 177.565 176.300 0.123 0.000 1.135 163 R CA 1.078 57.243 56.100 0.109 0.000 0.967 163 R CB -0.081 30.273 30.300 0.090 0.000 0.861 163 R HN 0.274 nan 8.270 nan 0.000 0.442 164 K N -0.421 120.052 120.400 0.121 0.000 2.425 164 K HA 0.215 4.547 4.320 0.020 0.000 0.201 164 K C 0.333 176.949 176.600 0.026 0.000 1.128 164 K CA 0.241 56.599 56.287 0.118 0.000 1.000 164 K CB 1.122 33.727 32.500 0.174 0.000 0.961 164 K HN 0.030 nan 8.250 nan 0.000 0.555 165 R N 0.126 120.587 120.500 -0.064 0.000 2.795 165 R HA 0.546 4.898 4.340 0.020 0.000 0.275 165 R C -0.687 175.432 176.300 -0.301 0.000 0.981 165 R CA -0.625 55.249 56.100 -0.377 0.000 0.917 165 R CB 2.099 31.929 30.300 -0.782 0.000 1.202 165 R HN -0.124 nan 8.270 nan 0.000 0.469 166 I N 2.211 122.526 120.570 -0.426 0.000 2.377 166 I HA 0.344 4.526 4.170 0.020 0.000 0.293 166 I C -1.071 174.711 176.117 -0.559 0.000 0.987 166 I CA -0.668 60.455 61.300 -0.295 0.000 1.185 166 I CB 1.112 38.991 38.000 -0.201 0.000 1.341 166 I HN 0.427 nan 8.210 nan 0.000 0.455 167 Y N 6.121 126.147 120.300 -0.458 0.000 2.350 167 Y HA 0.556 5.122 4.550 0.026 0.000 0.338 167 Y C -0.466 175.144 175.900 -0.482 0.000 0.961 167 Y CA -0.766 56.947 58.100 -0.646 0.000 1.100 167 Y CB 1.394 39.023 38.460 -1.385 0.000 1.179 167 Y HN 0.252 nan 8.280 nan 0.000 0.454 168 L N 4.772 125.909 121.223 -0.144 0.000 2.287 168 L HA 0.547 4.900 4.340 0.020 0.000 0.287 168 L C -0.534 176.332 176.870 -0.007 0.000 1.022 168 L CA -0.723 54.095 54.840 -0.037 0.000 0.814 168 L CB 1.209 43.239 42.059 -0.048 0.000 1.217 168 L HN 0.600 nan 8.230 nan 0.000 0.420 169 M N 5.380 125.020 119.600 0.067 0.000 2.077 169 M HA 0.442 4.934 4.480 0.020 0.000 0.348 169 M C -0.759 175.630 176.300 0.149 0.000 1.252 169 M CA 0.141 55.518 55.300 0.129 0.000 1.096 169 M CB 0.696 33.407 32.600 0.186 0.000 1.568 169 M HN 0.430 nan 8.290 nan 0.000 0.456 170 L N 1.737 123.040 121.223 0.132 0.000 2.354 170 L HA 0.478 4.830 4.340 0.020 0.000 0.269 170 L C 0.265 177.176 176.870 0.069 0.000 1.005 170 L CA -0.929 53.907 54.840 -0.006 0.000 0.819 170 L CB 1.977 44.055 42.059 0.032 0.000 1.311 170 L HN 0.601 nan 8.230 nan 0.000 0.423 171 E N 1.637 121.730 120.200 -0.179 0.000 2.465 171 E HA -0.045 4.317 4.350 0.020 0.000 0.260 171 E C -1.153 175.586 176.600 0.232 0.000 0.980 171 E CA -0.302 56.158 56.400 0.101 0.000 0.927 171 E CB 0.615 30.301 29.700 -0.022 0.000 0.934 171 E HN 0.323 nan 8.360 nan 0.000 0.459 172 F N 4.018 124.048 119.950 0.133 0.000 2.438 172 F HA 0.380 4.914 4.527 0.013 0.000 0.356 172 F C -0.357 175.486 175.800 0.071 0.000 1.099 172 F CA -0.977 57.069 58.000 0.076 0.000 1.185 172 F CB 0.841 39.865 39.000 0.040 0.000 1.115 172 F HN 0.418 nan 8.300 nan 0.000 0.526 173 A N 8.758 131.304 122.820 -0.456 0.000 2.444 173 A HA 0.479 4.811 4.320 0.020 0.000 0.332 173 A C -2.048 175.040 177.584 -0.828 0.000 1.430 173 A CA -1.384 50.380 52.037 -0.454 0.000 0.975 173 A CB -0.086 18.811 19.000 -0.173 0.000 1.147 173 A HN 0.637 nan 8.150 nan 0.000 0.524 174 P HA -0.112 nan 4.420 nan 0.000 0.220 174 P C 1.143 178.286 177.300 -0.261 0.000 1.148 174 P CA 1.105 63.785 63.100 -0.701 0.000 0.803 174 P CB 0.200 31.781 31.700 -0.199 0.000 0.782 175 R N -1.242 119.149 120.500 -0.181 0.000 2.317 175 R HA 0.286 4.638 4.340 0.020 0.000 0.208 175 R C 1.252 177.511 176.300 -0.068 0.000 0.914 175 R CA 0.507 56.554 56.100 -0.088 0.000 1.060 175 R CB -0.214 30.042 30.300 -0.073 0.000 1.015 175 R HN 0.176 nan 8.270 nan 0.000 0.498 176 G N 1.808 110.550 108.800 -0.097 0.000 2.525 176 G HA2 -0.318 3.655 3.960 0.020 0.000 0.248 176 G HA3 -0.318 3.655 3.960 0.020 0.000 0.248 176 G C -0.741 174.148 174.900 -0.018 0.000 1.238 176 G CA -0.476 44.601 45.100 -0.039 0.000 0.926 176 G HN 0.349 nan 8.290 nan 0.000 0.574 177 E N 0.464 120.663 120.200 -0.002 0.000 2.223 177 E HA 0.375 4.737 4.350 0.020 0.000 0.282 177 E C 1.504 178.093 176.600 -0.017 0.000 1.046 177 E CA -0.184 56.235 56.400 0.031 0.000 0.857 177 E CB 1.697 31.460 29.700 0.104 0.000 1.055 177 E HN 0.499 nan 8.360 nan 0.000 0.409 178 L N 4.625 125.869 121.223 0.034 0.000 2.079 178 L HA -0.263 4.090 4.340 0.020 0.000 0.210 178 L C 2.317 179.261 176.870 0.124 0.000 1.081 178 L CA 1.492 56.353 54.840 0.035 0.000 0.752 178 L CB -0.229 41.795 42.059 -0.058 0.000 0.896 178 L HN 0.730 nan 8.230 nan 0.000 0.433 179 Y N -0.852 119.497 120.300 0.082 0.000 2.274 179 Y HA -0.169 4.398 4.550 0.029 0.000 0.290 179 Y C 2.273 178.226 175.900 0.088 0.000 1.145 179 Y CA 1.034 59.186 58.100 0.086 0.000 1.203 179 Y CB -0.574 37.917 38.460 0.052 0.000 0.984 179 Y HN -0.056 nan 8.280 nan 0.000 0.533 180 K N 0.657 120.511 120.400 -0.910 0.000 2.097 180 K HA -0.184 4.148 4.320 0.020 0.000 0.205 180 K C 1.984 178.486 176.600 -0.164 0.000 1.050 180 K CA 1.601 57.496 56.287 -0.653 0.000 0.938 180 K CB -0.207 31.955 32.500 -0.563 0.000 0.718 180 K HN 0.473 nan 8.250 nan 0.000 0.442 181 E N 1.133 121.324 120.200 -0.015 0.000 2.072 181 E HA -0.145 4.217 4.350 0.020 0.000 0.191 181 E C 1.898 178.665 176.600 0.278 0.000 0.985 181 E CA 0.681 57.201 56.400 0.201 0.000 0.801 181 E CB -0.239 29.596 29.700 0.226 0.000 0.750 181 E HN 0.075 nan 8.360 nan 0.000 0.452 182 L N 0.980 122.289 121.223 0.144 0.000 2.046 182 L HA -0.168 4.184 4.340 0.020 0.000 0.208 182 L C 2.402 179.214 176.870 -0.097 0.000 1.077 182 L CA 2.154 56.830 54.840 -0.273 0.000 0.747 182 L CB -0.742 41.169 42.059 -0.247 0.000 0.896 182 L HN 0.298 nan 8.230 nan 0.000 0.432 183 Q N -0.600 119.198 119.800 -0.003 0.000 2.119 183 Q HA -0.278 4.075 4.340 0.020 0.000 0.201 183 Q C 2.328 178.339 176.000 0.019 0.000 0.972 183 Q CA 1.910 57.724 55.803 0.019 0.000 0.847 183 Q CB -0.116 28.644 28.738 0.036 0.000 0.903 183 Q HN 0.563 nan 8.270 nan 0.000 0.433 184 K N -0.871 119.556 120.400 0.046 0.000 2.097 184 K HA -0.163 4.169 4.320 0.020 0.000 0.205 184 K C 1.621 178.206 176.600 -0.024 0.000 1.050 184 K CA 1.406 57.707 56.287 0.024 0.000 0.938 184 K CB 0.001 32.537 32.500 0.060 0.000 0.718 184 K HN 0.431 nan 8.250 nan 0.000 0.442 185 H N -1.844 117.221 119.070 -0.008 0.000 2.562 185 H HA 0.093 4.661 4.556 0.019 0.000 0.267 185 H C 1.394 176.688 175.328 -0.056 0.000 0.959 185 H CA 0.693 56.739 56.048 -0.004 0.000 1.204 185 H CB 1.138 30.948 29.762 0.079 0.000 1.430 185 H HN 0.556 nan 8.280 nan 0.000 0.545 186 G N 1.948 110.758 108.800 0.017 0.000 3.329 186 G HA2 -0.313 3.659 3.960 0.020 0.000 0.220 186 G HA3 -0.313 3.659 3.960 0.020 0.000 0.220 186 G C 0.533 175.382 174.900 -0.085 0.000 1.358 186 G CA 0.414 45.496 45.100 -0.031 0.000 0.856 186 G HN 0.547 nan 8.290 nan 0.000 0.551 187 R N -0.514 119.933 120.500 -0.089 0.000 2.739 187 R HA 0.709 5.061 4.340 0.020 0.000 0.271 187 R C -1.015 175.244 176.300 -0.068 0.000 1.010 187 R CA -1.078 54.943 56.100 -0.132 0.000 0.897 187 R CB 0.773 31.055 30.300 -0.030 0.000 1.236 187 R HN 0.271 nan 8.270 nan 0.000 0.466 188 F N 1.141 121.146 119.950 0.093 0.000 2.379 188 F HA 0.190 4.727 4.527 0.017 0.000 0.332 188 F C 0.844 176.671 175.800 0.044 0.000 1.096 188 F CA -0.800 57.212 58.000 0.019 0.000 1.105 188 F CB 1.205 40.190 39.000 -0.026 0.000 1.189 188 F HN 0.683 nan 8.300 nan 0.000 0.515 189 D N 0.477 121.004 120.400 0.212 0.000 2.393 189 D HA 0.008 4.660 4.640 0.020 0.000 0.246 189 D C 0.615 177.003 176.300 0.148 0.000 1.275 189 D CA -0.245 53.835 54.000 0.133 0.000 0.979 189 D CB 0.405 41.238 40.800 0.056 0.000 1.101 189 D HN 0.613 nan 8.370 nan 0.000 0.505 190 E N -1.064 119.229 120.200 0.156 0.000 2.110 190 E HA -0.253 4.109 4.350 0.020 0.000 0.193 190 E C 1.817 178.380 176.600 -0.061 0.000 0.988 190 E CA 0.965 57.494 56.400 0.216 0.000 0.804 190 E CB -0.051 29.813 29.700 0.274 0.000 0.745 190 E HN 0.639 nan 8.360 nan 0.000 0.458 191 Q N 1.141 120.864 119.800 -0.128 0.000 2.020 191 Q HA -0.246 4.106 4.340 0.020 0.000 0.202 191 Q C 2.256 178.062 176.000 -0.324 0.000 0.982 191 Q CA 1.596 57.255 55.803 -0.240 0.000 0.838 191 Q CB -0.008 28.611 28.738 -0.198 0.000 0.899 191 Q HN -0.011 nan 8.270 nan 0.000 0.423 192 R N -0.110 120.186 120.500 -0.339 0.000 2.073 192 R HA -0.083 4.270 4.340 0.020 0.000 0.234 192 R C 2.348 178.263 176.300 -0.642 0.000 1.134 192 R CA 2.067 57.787 56.100 -0.634 0.000 0.952 192 R CB -0.259 29.648 30.300 -0.656 0.000 0.850 192 R HN 0.223 nan 8.270 nan 0.000 0.433 193 S N 0.052 115.645 115.700 -0.178 0.000 2.368 193 S HA -0.100 4.382 4.470 0.020 0.000 0.224 193 S C 1.988 176.692 174.600 0.173 0.000 1.029 193 S CA 1.071 59.372 58.200 0.169 0.000 0.988 193 S CB -0.336 63.174 63.200 0.516 0.000 0.838 193 S HN 0.550 nan 8.310 nan 0.000 0.462 194 A N 1.478 124.216 122.820 -0.138 0.000 1.933 194 A HA -0.096 4.236 4.320 0.020 0.000 0.218 194 A C 2.317 179.789 177.584 -0.187 0.000 1.175 194 A CA 1.959 53.772 52.037 -0.374 0.000 0.628 194 A CB -1.318 17.098 19.000 -0.974 0.000 0.814 194 A HN 0.474 nan 8.150 nan 0.000 0.444 195 T N -0.478 113.913 114.554 -0.272 0.000 2.708 195 T HA -0.133 4.229 4.350 0.020 0.000 0.266 195 T C 1.600 176.243 174.700 -0.096 0.000 1.037 195 T CA 1.568 63.516 62.100 -0.253 0.000 1.146 195 T CB -0.527 68.088 68.868 -0.423 0.000 0.865 195 T HN 0.498 nan 8.240 nan 0.000 0.435 196 F N 0.753 120.646 119.950 -0.095 0.000 2.126 196 F HA -0.136 4.407 4.527 0.026 0.000 0.299 196 F C 2.625 178.512 175.800 0.146 0.000 1.096 196 F CA 0.444 58.440 58.000 -0.008 0.000 1.255 196 F CB -0.327 38.606 39.000 -0.112 0.000 0.997 196 F HN 0.078 nan 8.300 nan 0.000 0.479 197 M N -0.082 119.747 119.600 0.382 0.000 2.175 197 M HA -0.195 4.297 4.480 0.020 0.000 0.264 197 M C 2.099 178.515 176.300 0.193 0.000 1.063 197 M CA 1.430 56.916 55.300 0.311 0.000 1.119 197 M CB -1.233 31.575 32.600 0.347 0.000 1.377 197 M HN 0.221 nan 8.290 nan 0.000 0.415 198 E N 0.533 120.812 120.200 0.131 0.000 2.051 198 E HA -0.210 4.152 4.350 0.020 0.000 0.192 198 E C 1.787 178.453 176.600 0.110 0.000 0.991 198 E CA 1.392 57.846 56.400 0.091 0.000 0.799 198 E CB 0.125 29.845 29.700 0.034 0.000 0.748 198 E HN 0.559 nan 8.360 nan 0.000 0.449 199 E N 0.320 120.598 120.200 0.129 0.000 2.051 199 E HA -0.210 4.152 4.350 0.020 0.000 0.192 199 E C 2.229 178.911 176.600 0.137 0.000 0.991 199 E CA 0.978 57.468 56.400 0.151 0.000 0.799 199 E CB -0.139 29.663 29.700 0.169 0.000 0.748 199 E HN 0.196 nan 8.360 nan 0.000 0.449 200 L N 1.066 122.372 121.223 0.138 0.000 2.012 200 L HA -0.183 4.169 4.340 0.020 0.000 0.210 200 L C 2.261 179.158 176.870 0.046 0.000 1.073 200 L CA 2.136 57.024 54.840 0.079 0.000 0.748 200 L CB -0.532 41.592 42.059 0.108 0.000 0.891 200 L HN 0.059 nan 8.230 nan 0.000 0.431 201 A N -1.102 121.766 122.820 0.080 0.000 1.933 201 A HA -0.251 4.081 4.320 0.020 0.000 0.218 201 A C 2.113 179.744 177.584 0.077 0.000 1.175 201 A CA 1.800 53.880 52.037 0.071 0.000 0.628 201 A CB -0.894 18.161 19.000 0.093 0.000 0.814 201 A HN 0.590 nan 8.150 nan 0.000 0.444 202 D N 0.015 120.472 120.400 0.095 0.000 2.097 202 D HA -0.048 4.604 4.640 0.020 0.000 0.195 202 D C 2.138 178.437 176.300 -0.002 0.000 0.989 202 D CA 1.601 55.688 54.000 0.144 0.000 0.827 202 D CB -0.276 40.667 40.800 0.239 0.000 0.966 202 D HN 0.309 nan 8.370 nan 0.000 0.456 203 A N 0.434 123.126 122.820 -0.212 0.000 1.902 203 A HA -0.094 4.239 4.320 0.020 0.000 0.217 203 A C 2.597 180.087 177.584 -0.158 0.000 1.181 203 A CA 1.089 52.810 52.037 -0.526 0.000 0.623 203 A CB -0.829 18.002 19.000 -0.282 0.000 0.818 203 A HN 0.353 nan 8.150 nan 0.000 0.443 204 L N -1.465 119.701 121.223 -0.094 0.000 2.093 204 L HA -0.179 4.173 4.340 0.020 0.000 0.208 204 L C 2.708 179.441 176.870 -0.229 0.000 1.085 204 L CA 1.430 56.170 54.840 -0.167 0.000 0.755 204 L CB -0.676 41.244 42.059 -0.231 0.000 0.904 204 L HN 0.602 nan 8.230 nan 0.000 0.435 205 H N -0.526 118.466 119.070 -0.131 0.000 2.321 205 H HA -0.280 4.288 4.556 0.020 0.000 0.300 205 H C 2.246 177.623 175.328 0.083 0.000 1.087 205 H CA 2.299 58.335 56.048 -0.020 0.000 1.319 205 H CB -0.154 29.641 29.762 0.054 0.000 1.379 205 H HN 0.348 nan 8.280 nan 0.000 0.501 206 Y N 0.952 121.300 120.300 0.080 0.000 2.114 206 Y HA -0.310 4.252 4.550 0.020 0.000 0.282 206 Y C 2.981 178.916 175.900 0.058 0.000 1.165 206 Y CA 2.103 60.254 58.100 0.085 0.000 1.148 206 Y CB -0.753 37.747 38.460 0.066 0.000 0.972 206 Y HN 0.266 nan 8.280 nan 0.000 0.504 207 C N -0.091 119.348 119.300 0.233 0.000 2.436 207 C HA -0.213 4.259 4.460 0.020 0.000 0.277 207 C C 2.538 177.658 174.990 0.216 0.000 1.241 207 C CA 1.638 60.803 59.018 0.246 0.000 1.721 207 C CB -1.564 26.386 27.740 0.351 0.000 2.043 207 C HN 0.650 nan 8.230 nan 0.000 0.472 208 H N 0.047 119.125 119.070 0.014 0.000 2.421 208 H HA -0.123 4.444 4.556 0.019 0.000 0.298 208 H C 2.165 177.429 175.328 -0.106 0.000 1.087 208 H CA 0.968 56.996 56.048 -0.032 0.000 1.330 208 H CB -0.130 29.607 29.762 -0.042 0.000 1.388 208 H HN 0.625 nan 8.280 nan 0.000 0.526 209 E N 0.782 120.933 120.200 -0.082 0.000 2.267 209 E HA -0.153 4.210 4.350 0.020 0.000 0.197 209 E C 1.370 177.922 176.600 -0.081 0.000 0.998 209 E CA 0.720 57.038 56.400 -0.136 0.000 0.830 209 E CB 0.107 29.690 29.700 -0.195 0.000 0.751 209 E HN 0.420 nan 8.360 nan 0.000 0.491 210 R N -0.120 120.348 120.500 -0.054 0.000 2.509 210 R HA 0.149 4.501 4.340 0.020 0.000 0.300 210 R C -0.179 176.194 176.300 0.121 0.000 0.985 210 R CA -0.068 56.026 56.100 -0.010 0.000 1.092 210 R CB 0.437 30.688 30.300 -0.083 0.000 1.237 210 R HN -0.058 nan 8.270 nan 0.000 0.546 211 K N -0.005 120.448 120.400 0.088 0.000 3.069 211 K HA -0.150 4.182 4.320 0.020 0.000 0.267 211 K C -0.769 175.919 176.600 0.146 0.000 1.082 211 K CA 0.471 56.796 56.287 0.062 0.000 0.782 211 K CB -1.406 31.080 32.500 -0.023 0.000 1.230 211 K HN 0.003 nan 8.250 nan 0.000 0.488 212 V N 1.967 122.006 119.914 0.208 0.000 2.383 212 V HA 0.353 4.485 4.120 0.020 0.000 0.275 212 V C 0.471 176.729 176.094 0.273 0.000 1.036 212 V CA -0.515 61.936 62.300 0.251 0.000 0.889 212 V CB 1.167 33.155 31.823 0.275 0.000 0.985 212 V HN 0.144 nan 8.190 nan 0.000 0.459 213 I N 4.332 125.028 120.570 0.210 0.000 2.359 213 I HA 0.352 4.534 4.170 0.020 0.000 0.294 213 I C 1.281 177.568 176.117 0.282 0.000 0.987 213 I CA -0.569 60.865 61.300 0.223 0.000 1.225 213 I CB 1.265 39.334 38.000 0.114 0.000 1.366 213 I HN 0.689 nan 8.210 nan 0.000 0.466 214 H N 7.061 126.276 119.070 0.243 0.000 2.317 214 H HA 0.057 4.623 4.556 0.017 0.000 0.304 214 H C 0.831 176.237 175.328 0.131 0.000 1.067 214 H CA 1.572 57.713 56.048 0.155 0.000 1.352 214 H CB 0.477 30.261 29.762 0.036 0.000 1.398 214 H HN 0.615 nan 8.280 nan 0.000 0.510 215 R N -0.341 120.300 120.500 0.236 0.000 3.954 215 R HA -0.178 4.174 4.340 0.020 0.000 0.422 215 R C -0.585 175.787 176.300 0.120 0.000 1.091 215 R CA 1.108 57.278 56.100 0.117 0.000 1.168 215 R CB -1.712 28.619 30.300 0.052 0.000 1.752 215 R HN 0.351 nan 8.270 nan 0.000 0.547 216 D N 0.110 120.701 120.400 0.318 0.000 3.118 216 D HA 0.177 4.829 4.640 0.020 0.000 0.352 216 D C -0.458 175.957 176.300 0.192 0.000 1.498 216 D CA -0.307 53.825 54.000 0.220 0.000 0.759 216 D CB 0.350 41.308 40.800 0.263 0.000 1.251 216 D HN 0.038 nan 8.370 nan 0.000 0.504 217 I N 2.502 123.124 120.570 0.087 0.000 2.587 217 I HA 0.161 4.343 4.170 0.020 0.000 0.284 217 I C 0.643 176.567 176.117 -0.322 0.000 1.134 217 I CA 0.582 61.786 61.300 -0.161 0.000 1.410 217 I CB -0.176 37.747 38.000 -0.128 0.000 1.392 217 I HN 0.247 nan 8.210 nan 0.000 0.545 218 K N 6.124 126.290 120.400 -0.391 0.000 2.642 218 K HA 0.454 4.786 4.320 0.020 0.000 0.290 218 K C -2.919 173.531 176.600 -0.250 0.000 1.006 218 K CA -1.255 54.658 56.287 -0.624 0.000 0.869 218 K CB 1.169 33.139 32.500 -0.884 0.000 1.499 218 K HN -0.095 nan 8.250 nan 0.000 0.403 219 P HA -0.172 nan 4.420 nan 0.000 0.216 219 P C 0.361 177.707 177.300 0.078 0.000 1.150 219 P CA 1.395 64.543 63.100 0.080 0.000 0.843 219 P CB 0.136 31.963 31.700 0.212 0.000 0.787 220 E N -1.063 119.135 120.200 -0.003 0.000 2.333 220 E HA -0.115 4.247 4.350 0.020 0.000 0.198 220 E C 1.077 177.663 176.600 -0.023 0.000 1.007 220 E CA 0.757 57.126 56.400 -0.051 0.000 0.845 220 E CB -0.729 28.838 29.700 -0.222 0.000 0.766 220 E HN 0.245 nan 8.360 nan 0.000 0.507 221 N N -0.165 118.508 118.700 -0.045 0.000 2.268 221 N HA 0.125 4.877 4.740 0.020 0.000 0.204 221 N C -0.659 174.824 175.510 -0.045 0.000 1.124 221 N CA 0.210 53.237 53.050 -0.038 0.000 0.838 221 N CB 0.517 38.984 38.487 -0.034 0.000 0.994 221 N HN 0.113 nan 8.380 nan 0.000 0.489 222 L N 0.709 121.920 121.223 -0.020 0.000 2.365 222 L HA 0.541 4.894 4.340 0.020 0.000 0.273 222 L C -0.220 176.646 176.870 -0.006 0.000 1.000 222 L CA -0.603 54.215 54.840 -0.036 0.000 0.819 222 L CB 2.182 44.201 42.059 -0.067 0.000 1.284 222 L HN -0.267 nan 8.230 nan 0.000 0.418 223 L N 2.124 123.338 121.223 -0.015 0.000 2.260 223 L HA 0.672 5.025 4.340 0.020 0.000 0.265 223 L C -0.573 176.276 176.870 -0.035 0.000 1.015 223 L CA -0.816 54.016 54.840 -0.013 0.000 0.826 223 L CB 2.165 44.223 42.059 -0.002 0.000 1.373 223 L HN 0.549 nan 8.230 nan 0.000 0.450 224 M N -0.130 119.446 119.600 -0.040 0.000 2.326 224 M HA 0.416 4.908 4.480 0.020 0.000 0.306 224 M C 0.058 176.327 176.300 -0.051 0.000 1.054 224 M CA -0.407 54.878 55.300 -0.025 0.000 0.922 224 M CB 2.104 34.695 32.600 -0.014 0.000 1.632 224 M HN 0.657 nan 8.290 nan 0.000 0.436 225 G N 0.429 109.219 108.800 -0.016 0.000 2.588 225 G HA2 0.102 4.074 3.960 0.020 0.000 0.278 225 G HA3 0.102 4.074 3.960 0.020 0.000 0.278 225 G C 0.141 175.046 174.900 0.007 0.000 1.307 225 G CA -0.058 45.039 45.100 -0.006 0.000 1.016 225 G HN 0.832 nan 8.290 nan 0.000 0.503 226 Y N -0.312 119.946 120.300 -0.070 0.000 2.151 226 Y HA -0.094 4.467 4.550 0.019 0.000 0.284 226 Y C 2.265 178.139 175.900 -0.043 0.000 1.166 226 Y CA 2.045 60.112 58.100 -0.055 0.000 1.163 226 Y CB 0.186 38.630 38.460 -0.027 0.000 0.974 226 Y HN 0.323 nan 8.280 nan 0.000 0.511 227 K N -0.470 119.850 120.400 -0.135 0.000 2.493 227 K HA 0.248 4.580 4.320 0.020 0.000 0.207 227 K C 0.875 177.381 176.600 -0.156 0.000 1.033 227 K CA 0.480 56.636 56.287 -0.219 0.000 1.161 227 K CB -0.052 32.386 32.500 -0.103 0.000 0.873 227 K HN 0.521 nan 8.250 nan 0.000 0.491 228 G N 1.838 110.567 108.800 -0.118 0.000 2.159 228 G HA2 -0.277 3.695 3.960 0.020 0.000 0.256 228 G HA3 -0.277 3.695 3.960 0.020 0.000 0.256 228 G C -0.425 174.485 174.900 0.018 0.000 0.977 228 G CA -0.031 45.023 45.100 -0.076 0.000 0.652 228 G HN 0.404 nan 8.290 nan 0.000 0.531 229 E N -0.134 120.078 120.200 0.019 0.000 2.415 229 E HA 0.446 4.808 4.350 0.020 0.000 0.263 229 E C 0.976 177.654 176.600 0.129 0.000 0.995 229 E CA -0.381 56.063 56.400 0.073 0.000 0.915 229 E CB 0.974 30.705 29.700 0.052 0.000 0.951 229 E HN 0.507 nan 8.360 nan 0.000 0.449 230 L N 3.056 124.405 121.223 0.209 0.000 2.525 230 L HA 0.014 4.366 4.340 0.020 0.000 0.278 230 L C -0.507 176.405 176.870 0.071 0.000 1.218 230 L CA 0.510 55.416 54.840 0.111 0.000 0.878 230 L CB 0.253 42.401 42.059 0.148 0.000 1.127 230 L HN 0.356 nan 8.230 nan 0.000 0.492 231 K N 7.172 127.588 120.400 0.026 0.000 2.545 231 K HA 0.392 4.724 4.320 0.020 0.000 0.252 231 K C -0.836 175.773 176.600 0.015 0.000 0.948 231 K CA -0.471 55.841 56.287 0.041 0.000 0.827 231 K CB 1.761 34.284 32.500 0.038 0.000 1.128 231 K HN 0.578 nan 8.250 nan 0.000 0.429 232 I N 2.322 122.901 120.570 0.016 0.000 2.587 232 I HA -0.069 4.113 4.170 0.020 0.000 0.284 232 I C 1.227 177.376 176.117 0.053 0.000 1.134 232 I CA 0.290 61.556 61.300 -0.057 0.000 1.410 232 I CB 0.909 38.820 38.000 -0.148 0.000 1.392 232 I HN 0.711 nan 8.210 nan 0.000 0.545 233 A N 4.516 127.346 122.820 0.016 0.000 2.192 233 A HA 0.133 4.465 4.320 0.020 0.000 0.208 233 A C 0.400 178.070 177.584 0.143 0.000 1.220 233 A CA 0.187 52.282 52.037 0.096 0.000 0.900 233 A CB 0.120 19.154 19.000 0.056 0.000 0.937 233 A HN 0.707 nan 8.150 nan 0.000 0.487 234 D N -2.324 118.111 120.400 0.059 0.000 2.481 234 D HA 0.610 5.262 4.640 0.020 0.000 0.244 234 D C -0.933 175.337 176.300 -0.050 0.000 1.057 234 D CA -0.384 53.660 54.000 0.074 0.000 0.848 234 D CB 1.028 41.839 40.800 0.018 0.000 1.388 234 D HN 0.016 nan 8.370 nan 0.000 0.475 235 F N 1.681 121.623 119.950 -0.014 0.000 2.810 235 F HA 0.326 4.863 4.527 0.017 0.000 0.353 235 F C 1.680 177.375 175.800 -0.176 0.000 1.227 235 F CA -0.581 57.350 58.000 -0.114 0.000 1.210 235 F CB 1.190 40.172 39.000 -0.030 0.000 1.039 235 F HN 0.574 nan 8.300 nan 0.000 0.509 236 G N -0.309 108.425 108.800 -0.110 0.000 2.450 236 G HA2 -0.271 3.701 3.960 0.020 0.000 0.220 236 G HA3 -0.271 3.701 3.960 0.020 0.000 0.220 236 G C 1.068 175.730 174.900 -0.396 0.000 1.130 236 G CA 0.626 45.560 45.100 -0.277 0.000 0.760 236 G HN 0.548 nan 8.290 nan 0.000 0.557 237 W N 1.024 122.250 121.300 -0.123 0.000 3.220 237 W HA 0.447 5.124 4.660 0.029 0.000 0.328 237 W C 0.782 177.250 176.519 -0.085 0.000 1.205 237 W CA -0.736 56.551 57.345 -0.096 0.000 1.773 237 W CB 0.511 29.912 29.460 -0.098 0.000 1.086 237 W HN -0.058 nan 8.180 nan 0.000 0.622 238 S N 0.831 116.579 115.700 0.080 0.000 2.593 238 S HA 0.329 4.811 4.470 0.020 0.000 0.269 238 S C -0.375 174.321 174.600 0.159 0.000 1.334 238 S CA -0.307 57.965 58.200 0.121 0.000 1.015 238 S CB 1.824 65.169 63.200 0.242 0.000 0.912 238 S HN -0.087 nan 8.310 nan 0.000 0.541 239 V N 2.302 122.319 119.914 0.170 0.000 2.851 239 V HA 0.300 4.432 4.120 0.020 0.000 0.307 239 V C -1.030 175.162 176.094 0.164 0.000 1.129 239 V CA -0.769 61.618 62.300 0.145 0.000 0.932 239 V CB 1.950 33.841 31.823 0.113 0.000 1.024 239 V HN 1.023 nan 8.190 nan 0.000 0.426 240 H N 6.091 125.191 119.070 0.050 0.000 2.864 240 H HA 0.624 5.191 4.556 0.019 0.000 0.281 240 H C -0.210 175.122 175.328 0.007 0.000 1.093 240 H CA 0.264 56.328 56.048 0.028 0.000 1.453 240 H CB 1.419 31.188 29.762 0.011 0.000 1.462 240 H HN 0.851 nan 8.280 nan 0.000 0.480 241 A N 8.002 130.643 122.820 -0.298 0.000 2.938 241 A HA 0.257 4.589 4.320 0.020 0.000 0.344 241 A C -1.856 175.527 177.584 -0.335 0.000 1.142 241 A CA -1.261 50.614 52.037 -0.270 0.000 0.841 241 A CB 0.467 19.382 19.000 -0.141 0.000 1.083 241 A HN 0.653 nan 8.150 nan 0.000 0.479 242 P HA -0.124 nan 4.420 nan 0.000 0.217 242 P C 1.170 178.372 177.300 -0.164 0.000 1.151 242 P CA 2.049 64.963 63.100 -0.310 0.000 0.828 242 P CB 0.431 31.962 31.700 -0.282 0.000 0.788 243 S N -2.185 113.428 115.700 -0.145 0.000 3.056 243 S HA 0.165 4.647 4.470 0.020 0.000 0.255 243 S C 0.607 175.150 174.600 -0.096 0.000 1.079 243 S CA -0.284 57.856 58.200 -0.099 0.000 0.810 243 S CB -0.775 62.380 63.200 -0.076 0.000 0.810 243 S HN -0.071 nan 8.310 nan 0.000 0.477 244 L N 3.125 124.286 121.223 -0.104 0.000 2.371 244 L HA 0.469 4.821 4.340 0.020 0.000 0.272 244 L C 0.800 177.593 176.870 -0.128 0.000 1.124 244 L CA -0.349 54.430 54.840 -0.102 0.000 0.816 244 L CB 0.553 42.556 42.059 -0.094 0.000 1.129 244 L HN 0.191 nan 8.230 nan 0.000 0.448 245 R N 1.914 122.336 120.500 -0.130 0.000 2.738 245 R HA 0.283 4.635 4.340 0.020 0.000 0.268 245 R C -0.255 175.901 176.300 -0.240 0.000 1.062 245 R CA -0.562 55.431 56.100 -0.177 0.000 1.158 245 R CB 0.485 30.697 30.300 -0.148 0.000 1.046 245 R HN 0.435 nan 8.270 nan 0.000 0.493 246 R N 1.208 121.454 120.500 -0.423 0.000 2.720 246 R HA 0.395 4.748 4.340 0.020 0.000 0.272 246 R C -0.067 175.915 176.300 -0.531 0.000 0.991 246 R CA -0.924 54.858 56.100 -0.530 0.000 1.010 246 R CB 1.573 31.451 30.300 -0.703 0.000 1.141 246 R HN 0.444 nan 8.270 nan 0.000 0.494 250 C N 1.571 120.490 119.300 -0.635 0.000 3.321 250 C HA 1.062 5.534 4.460 0.020 0.000 0.329 250 C C 0.464 174.892 174.990 -0.937 0.000 1.394 250 C CA 0.333 58.623 59.018 -1.214 0.000 1.291 250 C CB 0.983 27.642 27.740 -1.800 0.000 1.606 250 C HN 1.675 nan 8.230 nan 0.000 0.463 251 G N 0.758 108.848 108.800 -1.183 0.000 2.460 251 G HA2 0.372 4.344 3.960 0.020 0.000 0.207 251 G HA3 0.372 4.344 3.960 0.020 0.000 0.207 251 G C -0.633 174.155 174.900 -0.187 0.000 1.170 251 G CA 0.110 44.936 45.100 -0.456 0.000 1.151 251 G HN 1.693 nan 8.290 nan 0.000 0.575 252 T N 0.931 115.445 114.554 -0.067 0.000 2.921 252 T HA 0.502 4.864 4.350 0.020 0.000 0.297 252 T C 1.191 175.928 174.700 0.061 0.000 1.013 252 T CA 0.285 62.394 62.100 0.014 0.000 0.990 252 T CB 1.945 70.819 68.868 0.009 0.000 1.023 252 T HN 1.388 nan 8.240 nan 0.000 0.447 253 L N 2.684 123.916 121.223 0.014 0.000 2.026 253 L HA -0.222 4.130 4.340 0.020 0.000 0.231 253 L C 1.841 178.757 176.870 0.078 0.000 1.095 253 L CA 2.195 57.029 54.840 -0.010 0.000 0.810 253 L CB -0.360 41.604 42.059 -0.158 0.000 0.909 253 L HN 0.700 nan 8.230 nan 0.000 0.444 254 D N -2.232 118.254 120.400 0.144 0.000 2.350 254 D HA -0.153 4.499 4.640 0.020 0.000 0.216 254 D C 1.433 177.801 176.300 0.113 0.000 0.968 254 D CA 1.095 55.181 54.000 0.143 0.000 0.894 254 D CB 0.073 40.944 40.800 0.118 0.000 0.909 254 D HN 0.521 nan 8.370 nan 0.000 0.520 255 Y N 0.074 120.436 120.300 0.104 0.000 2.467 255 Y HA 0.236 4.802 4.550 0.028 0.000 0.250 255 Y C 0.833 176.852 175.900 0.198 0.000 1.155 255 Y CA -0.246 57.950 58.100 0.161 0.000 1.249 255 Y CB 0.373 38.876 38.460 0.072 0.000 1.146 255 Y HN -0.211 nan 8.280 nan 0.000 0.524 256 L N 4.331 125.643 121.223 0.148 0.000 2.455 256 L HA 0.111 4.463 4.340 0.020 0.000 0.272 256 L C -2.091 174.577 176.870 -0.337 0.000 1.174 256 L CA -1.735 53.044 54.840 -0.103 0.000 0.869 256 L CB 0.185 42.115 42.059 -0.215 0.000 1.130 256 L HN -0.101 nan 8.230 nan 0.000 0.474 257 P HA 0.183 nan 4.420 nan 0.000 0.277 257 P C -2.326 174.357 177.300 -1.028 0.000 1.240 257 P CA -1.827 60.462 63.100 -1.352 0.000 0.798 257 P CB 0.526 31.703 31.700 -0.871 0.000 0.979 258 P HA -0.212 nan 4.420 nan 0.000 0.216 258 P C 1.552 178.490 177.300 -0.604 0.000 1.150 258 P CA 1.722 64.339 63.100 -0.805 0.000 0.843 258 P CB -0.191 30.984 31.700 -0.875 0.000 0.787 259 E N -0.573 119.271 120.200 -0.592 0.000 2.153 259 E HA -0.171 4.191 4.350 0.020 0.000 0.194 259 E C 1.870 178.289 176.600 -0.302 0.000 0.988 259 E CA 1.230 57.395 56.400 -0.392 0.000 0.811 259 E CB -1.098 28.419 29.700 -0.305 0.000 0.746 259 E HN 0.300 nan 8.360 nan 0.000 0.466 260 M N 0.462 119.844 119.600 -0.364 0.000 2.123 260 M HA -0.006 4.486 4.480 0.020 0.000 0.263 260 M C 2.531 178.652 176.300 -0.299 0.000 1.069 260 M CA 1.185 56.298 55.300 -0.311 0.000 1.133 260 M CB -0.192 32.175 32.600 -0.387 0.000 1.356 260 M HN 0.026 nan 8.290 nan 0.000 0.415 261 I N 0.130 120.468 120.570 -0.387 0.000 2.264 261 I HA -0.288 3.894 4.170 0.020 0.000 0.248 261 I C 1.697 177.660 176.117 -0.257 0.000 1.111 261 I CA 1.429 62.483 61.300 -0.410 0.000 1.382 261 I CB -0.373 37.293 38.000 -0.557 0.000 1.060 261 I HN 0.339 nan 8.210 nan 0.000 0.418 262 E N 0.481 120.543 120.200 -0.229 0.000 2.502 262 E HA 0.064 4.426 4.350 0.020 0.000 0.194 262 E C 1.344 177.877 176.600 -0.111 0.000 1.062 262 E CA 0.510 56.822 56.400 -0.146 0.000 0.867 262 E CB 0.177 29.796 29.700 -0.134 0.000 0.888 262 E HN 0.594 nan 8.360 nan 0.000 0.510 263 G N 2.484 111.212 108.800 -0.120 0.000 2.160 263 G HA2 -0.323 3.649 3.960 0.020 0.000 0.251 263 G HA3 -0.323 3.649 3.960 0.020 0.000 0.251 263 G C 0.086 174.945 174.900 -0.070 0.000 1.008 263 G CA 0.459 45.509 45.100 -0.083 0.000 0.724 263 G HN 0.178 nan 8.290 nan 0.000 0.514 264 K N 0.577 120.927 120.400 -0.084 0.000 2.102 264 K HA 0.512 4.845 4.320 0.020 0.000 0.244 264 K C 1.331 177.901 176.600 -0.050 0.000 1.021 264 K CA 0.153 56.398 56.287 -0.070 0.000 0.913 264 K CB 0.422 32.868 32.500 -0.091 0.000 1.062 264 K HN 0.346 nan 8.250 nan 0.000 0.485 265 T N -0.620 113.899 114.554 -0.059 0.000 2.900 265 T HA 0.061 4.423 4.350 0.020 0.000 0.307 265 T C 0.073 174.742 174.700 -0.052 0.000 1.065 265 T CA -0.436 61.612 62.100 -0.086 0.000 1.105 265 T CB 0.351 69.156 68.868 -0.106 0.000 0.979 265 T HN 0.729 nan 8.240 nan 0.000 0.544 266 H N 0.320 119.329 119.070 -0.102 0.000 2.855 266 H HA 0.745 5.314 4.556 0.021 0.000 0.363 266 H C -1.072 174.204 175.328 -0.088 0.000 1.185 266 H CA -0.951 55.032 56.048 -0.107 0.000 1.174 266 H CB 1.966 31.650 29.762 -0.129 0.000 1.857 266 H HN 0.773 nan 8.280 nan 0.000 0.565 267 D N -0.658 119.780 120.400 0.065 0.000 2.904 267 D HA 0.012 4.664 4.640 0.020 0.000 0.290 267 D C 1.162 177.480 176.300 0.031 0.000 1.180 267 D CA -0.471 53.523 54.000 -0.010 0.000 1.065 267 D CB 0.145 40.914 40.800 -0.051 0.000 1.386 267 D HN 0.559 nan 8.370 nan 0.000 0.599 268 E N 0.580 120.726 120.200 -0.090 0.000 2.333 268 E HA -0.207 4.155 4.350 0.020 0.000 0.198 268 E C 0.893 177.462 176.600 -0.051 0.000 1.007 268 E CA 0.986 57.246 56.400 -0.234 0.000 0.845 268 E CB -0.372 28.928 29.700 -0.666 0.000 0.766 268 E HN 0.532 nan 8.360 nan 0.000 0.507 269 K N 1.139 121.555 120.400 0.027 0.000 2.515 269 K HA -0.035 4.297 4.320 0.020 0.000 0.196 269 K C 2.223 178.900 176.600 0.129 0.000 1.038 269 K CA 0.957 57.307 56.287 0.105 0.000 0.967 269 K CB -0.276 32.273 32.500 0.082 0.000 0.780 269 K HN 0.196 nan 8.250 nan 0.000 0.483 270 V N -0.637 119.330 119.914 0.087 0.000 2.392 270 V HA -0.269 3.863 4.120 0.020 0.000 0.249 270 V C 1.436 177.638 176.094 0.180 0.000 1.059 270 V CA 1.918 64.258 62.300 0.066 0.000 1.051 270 V CB -0.360 31.416 31.823 -0.078 0.000 0.658 270 V HN 0.129 nan 8.190 nan 0.000 0.455 271 D N 0.364 120.897 120.400 0.222 0.000 2.219 271 D HA -0.039 4.613 4.640 0.020 0.000 0.205 271 D C 1.967 178.398 176.300 0.219 0.000 0.970 271 D CA 1.186 55.337 54.000 0.252 0.000 0.851 271 D CB -0.128 40.888 40.800 0.360 0.000 0.943 271 D HN 0.442 nan 8.370 nan 0.000 0.488 272 L N 0.171 121.536 121.223 0.237 0.000 2.056 272 L HA -0.092 4.260 4.340 0.020 0.000 0.207 272 L C 2.215 179.194 176.870 0.182 0.000 1.078 272 L CA 1.013 55.967 54.840 0.190 0.000 0.749 272 L CB -0.911 41.264 42.059 0.193 0.000 0.901 272 L HN 0.264 nan 8.230 nan 0.000 0.433 273 W N -0.021 121.306 121.300 0.046 0.000 2.354 273 W HA -0.261 4.409 4.660 0.017 0.000 0.315 273 W C 2.464 179.002 176.519 0.032 0.000 1.206 273 W CA 1.899 59.257 57.345 0.022 0.000 1.290 273 W CB -0.600 28.848 29.460 -0.020 0.000 1.152 273 W HN 0.192 nan 8.180 nan 0.000 0.489 274 C N 1.030 120.508 119.300 0.297 0.000 2.422 274 C HA -0.099 4.373 4.460 0.020 0.000 0.279 274 C C 3.167 178.217 174.990 0.100 0.000 1.305 274 C CA 1.602 60.773 59.018 0.255 0.000 1.757 274 C CB -1.666 26.259 27.740 0.309 0.000 1.962 274 C HN 0.464 nan 8.230 nan 0.000 0.499 275 A N 0.894 123.747 122.820 0.054 0.000 1.933 275 A HA 0.053 4.385 4.320 0.020 0.000 0.218 275 A C 2.392 179.937 177.584 -0.065 0.000 1.175 275 A CA 2.063 54.105 52.037 0.007 0.000 0.628 275 A CB -1.107 17.916 19.000 0.039 0.000 0.814 275 A HN 0.550 nan 8.150 nan 0.000 0.444 276 G N -0.568 108.147 108.800 -0.143 0.000 2.402 276 G HA2 -0.077 3.895 3.960 0.020 0.000 0.216 276 G HA3 -0.077 3.895 3.960 0.020 0.000 0.216 276 G C 1.499 176.219 174.900 -0.300 0.000 1.162 276 G CA 1.185 46.147 45.100 -0.230 0.000 0.777 276 G HN 0.313 nan 8.290 nan 0.000 0.539 277 V N 0.787 120.439 119.914 -0.437 0.000 2.295 277 V HA -0.153 3.979 4.120 0.020 0.000 0.246 277 V C 2.695 178.577 176.094 -0.353 0.000 1.049 277 V CA 1.667 63.639 62.300 -0.547 0.000 1.024 277 V CB -0.556 30.776 31.823 -0.819 0.000 0.648 277 V HN 0.338 nan 8.190 nan 0.000 0.447 278 L N -0.117 121.007 121.223 -0.165 0.000 2.012 278 L HA -0.211 4.141 4.340 0.020 0.000 0.210 278 L C 2.508 179.101 176.870 -0.462 0.000 1.073 278 L CA 2.401 57.094 54.840 -0.244 0.000 0.748 278 L CB -0.818 41.084 42.059 -0.261 0.000 0.891 278 L HN 0.465 nan 8.230 nan 0.000 0.431 279 C N -1.327 117.848 119.300 -0.209 0.000 2.413 279 C HA -0.252 4.220 4.460 0.020 0.000 0.276 279 C C 2.733 177.764 174.990 0.068 0.000 1.236 279 C CA 1.109 60.136 59.018 0.014 0.000 1.735 279 C CB -1.088 26.680 27.740 0.046 0.000 2.031 279 C HN 0.713 nan 8.230 nan 0.000 0.474 280 Y N 1.448 121.669 120.300 -0.133 0.000 2.128 280 Y HA -0.189 4.373 4.550 0.019 0.000 0.284 280 Y C 2.477 178.342 175.900 -0.057 0.000 1.154 280 Y CA 2.511 60.544 58.100 -0.112 0.000 1.149 280 Y CB -0.704 37.614 38.460 -0.236 0.000 0.976 280 Y HN 0.490 nan 8.280 nan 0.000 0.505 281 E N -0.817 119.477 120.200 0.156 0.000 2.110 281 E HA -0.203 4.159 4.350 0.020 0.000 0.193 281 E C 2.035 178.749 176.600 0.190 0.000 0.988 281 E CA 1.259 57.742 56.400 0.139 0.000 0.804 281 E CB -0.313 29.442 29.700 0.092 0.000 0.745 281 E HN 0.417 nan 8.360 nan 0.000 0.458 282 F N 0.743 120.778 119.950 0.141 0.000 2.091 282 F HA -0.191 4.346 4.527 0.017 0.000 0.299 282 F C 2.186 178.063 175.800 0.128 0.000 1.103 282 F CA 1.082 59.199 58.000 0.195 0.000 1.228 282 F CB -0.771 38.477 39.000 0.414 0.000 0.984 282 F HN 0.095 nan 8.300 nan 0.000 0.477 283 L N -1.521 119.891 121.223 0.314 0.000 2.270 283 L HA -0.070 4.282 4.340 0.020 0.000 0.210 283 L C 1.962 178.936 176.870 0.174 0.000 1.104 283 L CA 0.323 55.294 54.840 0.217 0.000 0.804 283 L CB -0.265 41.866 42.059 0.121 0.000 0.937 283 L HN -0.087 nan 8.230 nan 0.000 0.450 284 V N -1.436 118.507 119.914 0.049 0.000 3.212 284 V HA 0.310 4.442 4.120 0.020 0.000 0.244 284 V C 1.636 177.790 176.094 0.100 0.000 1.151 284 V CA 0.946 63.295 62.300 0.083 0.000 1.119 284 V CB 0.389 32.059 31.823 -0.254 0.000 0.838 284 V HN 0.525 nan 8.190 nan 0.000 0.470 285 G N -0.075 108.767 108.800 0.070 0.000 2.194 285 G HA2 -0.196 3.776 3.960 0.020 0.000 0.236 285 G HA3 -0.196 3.776 3.960 0.020 0.000 0.236 285 G C 0.032 174.978 174.900 0.077 0.000 0.987 285 G CA 0.296 45.422 45.100 0.045 0.000 0.635 285 G HN 0.274 nan 8.290 nan 0.000 0.520 286 M N 0.863 120.532 119.600 0.115 0.000 2.501 286 M HA 0.454 4.946 4.480 0.020 0.000 0.293 286 M C -2.677 173.709 176.300 0.143 0.000 1.192 286 M CA -2.513 52.856 55.300 0.115 0.000 0.886 286 M CB 1.907 34.569 32.600 0.104 0.000 1.710 286 M HN -0.043 nan 8.290 nan 0.000 0.457 287 P HA 0.217 nan 4.420 nan 0.000 0.274 287 P C -2.205 174.848 177.300 -0.412 0.000 1.231 287 P CA -0.837 62.157 63.100 -0.177 0.000 0.790 287 P CB 0.124 31.711 31.700 -0.189 0.000 0.951 288 P HA -0.052 nan 4.420 nan 0.000 0.223 288 P C 0.507 177.131 177.300 -1.127 0.000 1.151 288 P CA 1.463 63.555 63.100 -1.680 0.000 0.787 288 P CB -0.115 30.068 31.700 -2.529 0.000 0.788 289 F N -0.671 119.091 119.950 -0.314 0.000 2.668 289 F HA 0.235 4.774 4.527 0.018 0.000 0.301 289 F C 0.664 176.408 175.800 -0.094 0.000 1.106 289 F CA -1.059 56.839 58.000 -0.171 0.000 1.289 289 F CB -0.395 38.536 39.000 -0.114 0.000 1.006 289 F HN -0.197 nan 8.300 nan 0.000 0.535 290 D N 1.711 122.105 120.400 -0.010 0.000 2.662 290 D HA 0.075 4.727 4.640 0.020 0.000 0.233 290 D C -0.268 176.058 176.300 0.044 0.000 1.129 290 D CA 1.002 55.014 54.000 0.021 0.000 0.851 290 D CB 0.619 41.422 40.800 0.005 0.000 1.152 290 D HN 0.082 nan 8.370 nan 0.000 0.507 291 S N 3.219 118.952 115.700 0.056 0.000 2.570 291 S HA 0.388 4.870 4.470 0.020 0.000 0.270 291 S C -2.030 172.605 174.600 0.057 0.000 1.149 291 S CA -0.972 57.259 58.200 0.052 0.000 0.837 291 S CB 1.808 65.041 63.200 0.055 0.000 1.124 291 S HN 0.378 nan 8.310 nan 0.000 0.465 292 P HA 0.060 nan 4.420 nan 0.000 0.230 292 P C 0.052 177.380 177.300 0.047 0.000 1.158 292 P CA 0.575 63.700 63.100 0.041 0.000 0.769 292 P CB 0.033 31.746 31.700 0.022 0.000 0.807 293 S N -2.436 113.298 115.700 0.056 0.000 2.549 293 S HA 0.333 4.816 4.470 0.020 0.000 0.280 293 S C 0.552 175.221 174.600 0.115 0.000 1.109 293 S CA -0.655 57.576 58.200 0.051 0.000 0.905 293 S CB 0.992 64.186 63.200 -0.010 0.000 1.081 293 S HN -0.129 nan 8.310 nan 0.000 0.477 294 H N 2.010 121.001 119.070 -0.131 0.000 2.387 294 H HA -0.033 4.534 4.556 0.018 0.000 0.299 294 H C 2.468 177.530 175.328 -0.443 0.000 1.099 294 H CA 2.395 58.283 56.048 -0.267 0.000 1.315 294 H CB -0.854 28.737 29.762 -0.284 0.000 1.380 294 H HN 0.905 nan 8.280 nan 0.000 0.513 295 T N -1.357 113.104 114.554 -0.155 0.000 2.821 295 T HA -0.147 4.215 4.350 0.020 0.000 0.267 295 T C 1.986 176.662 174.700 -0.040 0.000 1.046 295 T CA 1.483 63.503 62.100 -0.133 0.000 1.139 295 T CB -0.011 68.815 68.868 -0.069 0.000 0.871 295 T HN 0.199 nan 8.240 nan 0.000 0.454 296 E N 1.352 121.542 120.200 -0.017 0.000 2.107 296 E HA -0.040 4.322 4.350 0.020 0.000 0.191 296 E C 2.298 178.918 176.600 0.033 0.000 0.982 296 E CA 1.471 57.877 56.400 0.011 0.000 0.809 296 E CB -0.963 28.745 29.700 0.014 0.000 0.756 296 E HN 0.568 nan 8.360 nan 0.000 0.459 297 T N 0.230 114.810 114.554 0.043 0.000 2.684 297 T HA -0.160 4.202 4.350 0.020 0.000 0.267 297 T C 1.342 176.108 174.700 0.110 0.000 1.036 297 T CA 1.643 63.794 62.100 0.084 0.000 1.148 297 T CB -0.534 68.383 68.868 0.082 0.000 0.863 297 T HN 0.282 nan 8.240 nan 0.000 0.436 298 H N 0.897 119.931 119.070 -0.060 0.000 2.319 298 H HA -0.007 4.560 4.556 0.019 0.000 0.297 298 H C 2.468 177.723 175.328 -0.122 0.000 1.097 298 H CA 1.676 57.663 56.048 -0.102 0.000 1.285 298 H CB -0.355 29.364 29.762 -0.072 0.000 1.368 298 H HN 0.212 nan 8.280 nan 0.000 0.495 299 R N 0.871 121.403 120.500 0.053 0.000 2.073 299 R HA -0.061 4.291 4.340 0.020 0.000 0.234 299 R C 2.350 178.611 176.300 -0.065 0.000 1.134 299 R CA 1.359 57.452 56.100 -0.012 0.000 0.952 299 R CB 0.024 30.323 30.300 -0.002 0.000 0.850 299 R HN 0.218 nan 8.270 nan 0.000 0.433 300 R N -0.137 120.327 120.500 -0.061 0.000 2.096 300 R HA -0.074 4.278 4.340 0.020 0.000 0.235 300 R C 2.337 178.400 176.300 -0.396 0.000 1.127 300 R CA 1.754 57.799 56.100 -0.093 0.000 0.968 300 R CB -0.384 29.958 30.300 0.070 0.000 0.861 300 R HN 0.307 nan 8.270 nan 0.000 0.440 301 I N 0.580 120.830 120.570 -0.533 0.000 2.179 301 I HA -0.243 3.939 4.170 0.020 0.000 0.242 301 I C 2.395 178.244 176.117 -0.447 0.000 1.088 301 I CA 1.266 62.085 61.300 -0.801 0.000 1.357 301 I CB -0.336 37.347 38.000 -0.528 0.000 1.051 301 I HN 0.049 nan 8.210 nan 0.000 0.409 302 V N -1.706 118.044 119.914 -0.272 0.000 2.809 302 V HA -0.102 4.030 4.120 0.020 0.000 0.256 302 V C 1.396 177.461 176.094 -0.048 0.000 1.080 302 V CA 1.798 64.030 62.300 -0.114 0.000 1.102 302 V CB -1.108 30.666 31.823 -0.081 0.000 0.705 302 V HN 0.374 nan 8.190 nan 0.000 0.475 303 N N 0.067 118.702 118.700 -0.108 0.000 2.336 303 N HA 0.241 4.994 4.740 0.020 0.000 0.189 303 N C 0.265 175.743 175.510 -0.053 0.000 1.113 303 N CA 0.561 53.556 53.050 -0.092 0.000 0.858 303 N CB 0.467 38.909 38.487 -0.075 0.000 0.970 303 N HN 0.283 nan 8.380 nan 0.000 0.471 304 V N 1.404 121.286 119.914 -0.053 0.000 5.726 304 V HA -0.255 3.877 4.120 0.020 0.000 0.260 304 V C 0.002 176.165 176.094 0.114 0.000 0.657 304 V CA 0.916 63.249 62.300 0.055 0.000 0.584 304 V CB -1.684 30.254 31.823 0.192 0.000 0.241 304 V HN 0.432 nan 8.190 nan 0.000 0.652 305 D N 1.566 122.037 120.400 0.118 0.000 2.767 305 D HA 0.292 4.944 4.640 0.020 0.000 0.231 305 D C -0.025 176.359 176.300 0.140 0.000 1.105 305 D CA -0.351 53.718 54.000 0.115 0.000 1.024 305 D CB 0.216 41.061 40.800 0.075 0.000 1.123 305 D HN 0.461 nan 8.370 nan 0.000 0.470 306 L N 2.337 123.572 121.223 0.020 0.000 2.281 306 L HA 0.352 4.704 4.340 0.020 0.000 0.285 306 L C -0.364 176.269 176.870 -0.394 0.000 1.074 306 L CA 0.021 54.680 54.840 -0.302 0.000 0.817 306 L CB 0.642 42.459 42.059 -0.403 0.000 1.168 306 L HN 0.048 nan 8.230 nan 0.000 0.434 307 K N 6.363 126.523 120.400 -0.400 0.000 2.575 307 K HA 0.324 4.656 4.320 0.020 0.000 0.236 307 K C -1.097 175.386 176.600 -0.195 0.000 0.976 307 K CA -0.286 55.852 56.287 -0.248 0.000 0.985 307 K CB 0.744 33.178 32.500 -0.110 0.000 1.198 307 K HN 0.339 nan 8.250 nan 0.000 0.464 308 F N 3.359 123.297 119.950 -0.020 0.000 2.543 308 F HA 0.128 4.667 4.527 0.020 0.000 0.375 308 F C -1.371 174.309 175.800 -0.200 0.000 1.075 308 F CA -1.682 56.256 58.000 -0.102 0.000 1.225 308 F CB 0.038 38.951 39.000 -0.145 0.000 1.099 308 F HN 0.261 nan 8.300 nan 0.000 0.561 309 P HA 0.027 nan 4.420 nan 0.000 0.267 309 P C -2.052 174.997 177.300 -0.418 0.000 1.200 309 P CA -0.911 61.970 63.100 -0.365 0.000 0.772 309 P CB 0.212 31.437 31.700 -0.791 0.000 0.855 310 P HA -0.122 nan 4.420 nan 0.000 0.222 310 P C 0.865 178.107 177.300 -0.097 0.000 1.147 310 P CA 1.039 64.074 63.100 -0.108 0.000 0.790 310 P CB -0.385 31.318 31.700 0.005 0.000 0.780 311 F N -2.149 117.788 119.950 -0.020 0.000 2.710 311 F HA 0.164 4.702 4.527 0.019 0.000 0.298 311 F C 0.684 176.457 175.800 -0.045 0.000 1.137 311 F CA -0.371 57.614 58.000 -0.025 0.000 1.444 311 F CB -1.269 37.721 39.000 -0.018 0.000 1.111 311 F HN -0.290 nan 8.300 nan 0.000 0.580 312 L N 2.446 123.461 121.223 -0.346 0.000 2.453 312 L HA 0.146 4.498 4.340 0.020 0.000 0.272 312 L C 1.015 177.779 176.870 -0.176 0.000 1.182 312 L CA -0.528 54.159 54.840 -0.254 0.000 0.858 312 L CB 0.623 42.410 42.059 -0.453 0.000 1.120 312 L HN 0.337 nan 8.230 nan 0.000 0.474 313 S N 0.663 116.291 115.700 -0.121 0.000 2.579 313 S HA 0.033 4.515 4.470 0.020 0.000 0.275 313 S C 0.652 175.123 174.600 -0.216 0.000 1.345 313 S CA -0.761 57.381 58.200 -0.097 0.000 1.031 313 S CB 1.099 64.314 63.200 0.024 0.000 0.892 313 S HN 0.590 nan 8.310 nan 0.000 0.529 314 D N 2.562 122.877 120.400 -0.143 0.000 2.149 314 D HA -0.028 4.624 4.640 0.020 0.000 0.198 314 D C 2.106 178.291 176.300 -0.191 0.000 0.990 314 D CA 1.775 55.676 54.000 -0.165 0.000 0.839 314 D CB -1.026 39.728 40.800 -0.076 0.000 0.948 314 D HN 0.783 nan 8.370 nan 0.000 0.460 315 G N 0.524 109.252 108.800 -0.120 0.000 2.421 315 G HA2 -0.268 3.704 3.960 0.020 0.000 0.216 315 G HA3 -0.268 3.704 3.960 0.020 0.000 0.216 315 G C 1.759 176.323 174.900 -0.560 0.000 1.171 315 G CA 1.702 46.760 45.100 -0.070 0.000 0.775 315 G HN 0.439 nan 8.290 nan 0.000 0.543 316 S N 0.715 115.763 115.700 -1.086 0.000 2.368 316 S HA -0.052 4.430 4.470 0.020 0.000 0.224 316 S C 2.121 176.203 174.600 -0.863 0.000 1.029 316 S CA 1.554 58.874 58.200 -1.467 0.000 0.988 316 S CB -0.287 62.175 63.200 -1.229 0.000 0.838 316 S HN 0.448 nan 8.310 nan 0.000 0.462 317 K N 1.042 120.986 120.400 -0.761 0.000 2.097 317 K HA -0.094 4.238 4.320 0.020 0.000 0.206 317 K C 1.977 178.254 176.600 -0.539 0.000 1.049 317 K CA 1.500 57.212 56.287 -0.958 0.000 0.933 317 K CB -0.373 31.412 32.500 -1.192 0.000 0.717 317 K HN 0.474 nan 8.250 nan 0.000 0.442 318 D N 0.972 121.167 120.400 -0.342 0.000 2.092 318 D HA -0.185 4.467 4.640 0.020 0.000 0.193 318 D C 1.824 178.048 176.300 -0.125 0.000 0.994 318 D CA 0.801 54.732 54.000 -0.115 0.000 0.828 318 D CB 0.042 40.883 40.800 0.067 0.000 0.963 318 D HN -0.010 nan 8.370 nan 0.000 0.450 319 L N 0.390 121.391 121.223 -0.370 0.000 1.994 319 L HA -0.071 4.281 4.340 0.020 0.000 0.208 319 L C 2.128 178.857 176.870 -0.234 0.000 1.071 319 L CA 1.567 56.114 54.840 -0.487 0.000 0.745 319 L CB -0.633 41.002 42.059 -0.708 0.000 0.892 319 L HN 0.222 nan 8.230 nan 0.000 0.431 320 I N -0.983 119.450 120.570 -0.228 0.000 2.163 320 I HA -0.330 3.853 4.170 0.020 0.000 0.243 320 I C 2.405 178.526 176.117 0.008 0.000 1.085 320 I CA 1.565 62.820 61.300 -0.076 0.000 1.347 320 I CB -0.523 37.514 38.000 0.061 0.000 1.044 320 I HN 0.220 nan 8.210 nan 0.000 0.408 321 S N 0.281 116.029 115.700 0.080 0.000 2.399 321 S HA -0.174 4.308 4.470 0.020 0.000 0.231 321 S C 1.906 176.546 174.600 0.067 0.000 1.022 321 S CA 1.260 59.536 58.200 0.127 0.000 0.983 321 S CB -0.176 63.116 63.200 0.153 0.000 0.803 321 S HN 0.384 nan 8.310 nan 0.000 0.480 322 K N 0.446 120.869 120.400 0.038 0.000 2.296 322 K HA 0.155 4.487 4.320 0.020 0.000 0.200 322 K C 1.665 178.300 176.600 0.059 0.000 1.048 322 K CA 0.536 56.861 56.287 0.063 0.000 0.966 322 K CB -0.056 32.493 32.500 0.082 0.000 0.754 322 K HN 0.303 nan 8.250 nan 0.000 0.466 323 L N 0.296 121.525 121.223 0.010 0.000 2.168 323 L HA 0.028 4.380 4.340 0.020 0.000 0.203 323 L C 1.030 177.882 176.870 -0.031 0.000 1.078 323 L CA 0.390 55.230 54.840 -0.000 0.000 0.780 323 L CB 0.099 42.129 42.059 -0.050 0.000 0.939 323 L HN 0.066 nan 8.230 nan 0.000 0.451 324 L N 2.009 123.147 121.223 -0.142 0.000 2.583 324 L HA 0.136 4.488 4.340 0.020 0.000 0.239 324 L C -0.178 176.746 176.870 0.091 0.000 1.347 324 L CA -0.194 54.453 54.840 -0.321 0.000 1.246 324 L CB -0.562 41.197 42.059 -0.500 0.000 1.496 324 L HN 0.141 nan 8.230 nan 0.000 0.413 325 R N -0.310 120.348 120.500 0.263 0.000 2.368 325 R HA 0.070 4.423 4.340 0.020 0.000 0.302 325 R C 0.605 177.123 176.300 0.363 0.000 1.002 325 R CA -0.599 55.676 56.100 0.292 0.000 0.929 325 R CB 0.926 31.363 30.300 0.227 0.000 1.073 325 R HN 0.186 nan 8.270 nan 0.000 0.464 326 Y N 2.579 122.943 120.300 0.108 0.000 2.165 326 Y HA -0.190 4.372 4.550 0.021 0.000 0.286 326 Y C 0.509 176.280 175.900 -0.216 0.000 1.155 326 Y CA 1.730 59.750 58.100 -0.133 0.000 1.164 326 Y CB 0.222 38.487 38.460 -0.325 0.000 0.978 326 Y HN 0.424 nan 8.280 nan 0.000 0.513 327 H N 1.304 120.468 119.070 0.156 0.000 2.723 327 H HA 0.118 4.686 4.556 0.021 0.000 0.294 327 H C -1.670 173.674 175.328 0.026 0.000 1.079 327 H CA -1.981 54.100 56.048 0.055 0.000 1.411 327 H CB 0.964 30.805 29.762 0.133 0.000 1.439 327 H HN 0.222 nan 8.280 nan 0.000 0.474 328 P HA -0.127 nan 4.420 nan 0.000 0.216 328 P C -1.260 176.100 177.300 0.101 0.000 1.157 328 P CA 1.242 64.379 63.100 0.062 0.000 0.880 328 P CB -0.596 31.107 31.700 0.004 0.000 0.791 329 P HA -0.106 nan 4.420 nan 0.000 0.225 329 P C 1.235 178.593 177.300 0.098 0.000 1.148 329 P CA 1.363 64.511 63.100 0.082 0.000 0.779 329 P CB -0.518 31.215 31.700 0.055 0.000 0.780 330 Q N -1.271 118.609 119.800 0.134 0.000 2.425 330 Q HA 0.079 4.431 4.340 0.020 0.000 0.204 330 Q C 0.522 176.605 176.000 0.138 0.000 0.933 330 Q CA 0.027 55.911 55.803 0.136 0.000 0.939 330 Q CB 0.105 28.948 28.738 0.175 0.000 1.044 330 Q HN 0.334 nan 8.270 nan 0.000 0.513 331 R N 1.086 121.673 120.500 0.145 0.000 2.543 331 R HA 0.102 4.455 4.340 0.020 0.000 0.277 331 R C -0.288 176.088 176.300 0.127 0.000 1.074 331 R CA -0.437 55.749 56.100 0.144 0.000 1.076 331 R CB 0.404 30.803 30.300 0.164 0.000 0.993 331 R HN 0.016 nan 8.270 nan 0.000 0.459 332 L N 5.648 126.942 121.223 0.119 0.000 2.584 332 L HA 0.097 4.449 4.340 0.020 0.000 0.272 332 L C -2.185 174.761 176.870 0.127 0.000 1.195 332 L CA -1.128 53.783 54.840 0.119 0.000 0.920 332 L CB 0.179 42.308 42.059 0.116 0.000 1.173 332 L HN 0.459 nan 8.230 nan 0.000 0.489 333 P HA 0.034 nan 4.420 nan 0.000 0.270 333 P C 0.882 178.272 177.300 0.150 0.000 1.223 333 P CA -0.164 63.025 63.100 0.148 0.000 0.785 333 P CB 0.548 32.333 31.700 0.142 0.000 0.923 334 L N 0.695 122.024 121.223 0.176 0.000 2.079 334 L HA -0.208 4.144 4.340 0.020 0.000 0.210 334 L C 2.222 179.167 176.870 0.124 0.000 1.081 334 L CA 1.687 56.621 54.840 0.156 0.000 0.752 334 L CB -0.710 41.456 42.059 0.178 0.000 0.896 334 L HN 0.423 nan 8.230 nan 0.000 0.433 335 K N 0.175 120.649 120.400 0.122 0.000 2.063 335 K HA -0.146 4.186 4.320 0.020 0.000 0.208 335 K C 2.131 178.775 176.600 0.073 0.000 1.048 335 K CA 1.505 57.817 56.287 0.042 0.000 0.928 335 K CB -0.592 31.932 32.500 0.040 0.000 0.713 335 K HN 0.446 nan 8.250 nan 0.000 0.442 336 G N 1.156 110.019 108.800 0.104 0.000 2.422 336 G HA2 -0.204 3.768 3.960 0.020 0.000 0.218 336 G HA3 -0.204 3.768 3.960 0.020 0.000 0.218 336 G C 1.653 176.650 174.900 0.161 0.000 1.146 336 G CA 0.711 45.885 45.100 0.123 0.000 0.769 336 G HN 0.100 nan 8.290 nan 0.000 0.547 337 V N 1.134 121.135 119.914 0.146 0.000 2.295 337 V HA -0.216 3.916 4.120 0.020 0.000 0.246 337 V C 2.896 179.088 176.094 0.163 0.000 1.049 337 V CA 2.121 64.515 62.300 0.156 0.000 1.024 337 V CB -0.452 31.445 31.823 0.123 0.000 0.648 337 V HN 0.373 nan 8.190 nan 0.000 0.447 338 M N -0.531 119.137 119.600 0.114 0.000 2.213 338 M HA -0.184 4.308 4.480 0.020 0.000 0.263 338 M C 1.889 178.240 176.300 0.085 0.000 1.062 338 M CA 1.721 57.072 55.300 0.085 0.000 1.105 338 M CB -0.394 32.232 32.600 0.043 0.000 1.385 338 M HN 0.405 nan 8.290 nan 0.000 0.417 339 E N -1.229 119.029 120.200 0.097 0.000 2.479 339 E HA -0.004 4.358 4.350 0.020 0.000 0.193 339 E C 0.486 177.147 176.600 0.102 0.000 1.049 339 E CA -0.179 56.267 56.400 0.077 0.000 0.870 339 E CB 0.069 29.803 29.700 0.056 0.000 0.944 339 E HN 0.376 nan 8.360 nan 0.000 0.492 340 H N 1.587 120.704 119.070 0.080 0.000 2.928 340 H HA 0.003 4.572 4.556 0.021 0.000 0.338 340 H C -1.799 173.595 175.328 0.111 0.000 1.047 340 H CA -1.371 54.742 56.048 0.108 0.000 1.435 340 H CB 1.309 31.165 29.762 0.157 0.000 1.428 340 H HN -0.129 nan 8.280 nan 0.000 0.590 341 P HA -0.160 nan 4.420 nan 0.000 0.217 341 P C 1.371 178.773 177.300 0.171 0.000 1.148 341 P CA 1.236 64.318 63.100 -0.030 0.000 0.828 341 P CB -0.149 31.482 31.700 -0.115 0.000 0.783 342 W N -0.019 121.435 121.300 0.258 0.000 2.388 342 W HA -0.134 4.537 4.660 0.019 0.000 0.294 342 W C 1.841 178.445 176.519 0.141 0.000 1.212 342 W CA 1.085 58.558 57.345 0.213 0.000 1.271 342 W CB -0.811 28.793 29.460 0.240 0.000 1.126 342 W HN -0.314 nan 8.180 nan 0.000 0.535 343 V N 1.644 121.687 119.914 0.216 0.000 2.295 343 V HA -0.316 3.817 4.120 0.020 0.000 0.246 343 V C 2.596 178.617 176.094 -0.121 0.000 1.049 343 V CA 2.106 64.367 62.300 -0.065 0.000 1.024 343 V CB -0.931 30.967 31.823 0.125 0.000 0.648 343 V HN 0.028 nan 8.190 nan 0.000 0.447 344 K N 0.546 120.933 120.400 -0.022 0.000 2.063 344 K HA -0.127 4.205 4.320 0.020 0.000 0.208 344 K C 2.229 178.772 176.600 -0.096 0.000 1.048 344 K CA 1.736 57.994 56.287 -0.048 0.000 0.928 344 K CB -0.784 31.708 32.500 -0.014 0.000 0.713 344 K HN 0.495 nan 8.250 nan 0.000 0.442 345 A N 1.388 124.142 122.820 -0.109 0.000 2.066 345 A HA -0.084 4.248 4.320 0.020 0.000 0.218 345 A C 1.683 179.148 177.584 -0.198 0.000 1.157 345 A CA 1.237 53.202 52.037 -0.121 0.000 0.670 345 A CB -0.073 18.886 19.000 -0.070 0.000 0.804 345 A HN 0.291 nan 8.150 nan 0.000 0.453 346 N N -1.196 117.302 118.700 -0.336 0.000 2.317 346 N HA 0.048 4.800 4.740 0.020 0.000 0.199 346 N C 0.361 175.659 175.510 -0.352 0.000 1.145 346 N CA 0.254 53.064 53.050 -0.400 0.000 0.882 346 N CB 0.315 38.385 38.487 -0.696 0.000 1.113 346 N HN 0.286 nan 8.380 nan 0.000 0.486 347 S N 1.168 116.673 115.700 -0.325 0.000 2.549 347 S HA 0.151 4.633 4.470 0.020 0.000 0.283 347 S C 0.691 175.174 174.600 -0.195 0.000 1.320 347 S CA -0.000 58.047 58.200 -0.255 0.000 1.058 347 S CB 0.469 63.558 63.200 -0.186 0.000 0.882 347 S HN 0.095 nan 8.310 nan 0.000 0.498 348 R N 3.268 123.648 120.500 -0.200 0.000 2.816 348 R HA 0.171 4.523 4.340 0.020 0.000 0.382 348 R C 0.084 176.296 176.300 -0.146 0.000 1.140 348 R CA -0.336 55.666 56.100 -0.164 0.000 1.050 348 R CB 0.092 30.285 30.300 -0.178 0.000 1.396 348 R HN 0.599 nan 8.270 nan 0.000 0.583 349 R N 1.198 121.624 120.500 -0.124 0.000 2.537 349 R HA 0.163 4.516 4.340 0.020 0.000 0.280 349 R C -0.747 175.513 176.300 -0.066 0.000 1.058 349 R CA 0.299 56.344 56.100 -0.092 0.000 1.057 349 R CB 0.721 30.987 30.300 -0.057 0.000 0.973 349 R HN -0.148 nan 8.270 nan 0.000 0.438 350 V N 6.577 126.458 119.914 -0.055 0.000 2.588 350 V HA 0.306 4.438 4.120 0.020 0.000 0.304 350 V C 0.102 176.186 176.094 -0.017 0.000 1.042 350 V CA -0.816 61.463 62.300 -0.036 0.000 0.877 350 V CB 1.922 33.722 31.823 -0.038 0.000 0.996 350 V HN 0.678 nan 8.190 nan 0.000 0.425 351 L N 6.440 127.656 121.223 -0.012 0.000 2.331 351 L HA 0.374 4.726 4.340 0.020 0.000 0.278 351 L C -1.995 174.879 176.870 0.006 0.000 1.106 351 L CA -1.443 53.392 54.840 -0.009 0.000 0.824 351 L CB 0.992 43.041 42.059 -0.018 0.000 1.142 351 L HN 0.451 nan 8.230 nan 0.000 0.443 352 P HA 0.117 nan 4.420 nan 0.000 0.267 352 P C -2.383 174.939 177.300 0.037 0.000 1.200 352 P CA -0.802 62.323 63.100 0.042 0.000 0.772 352 P CB -0.251 31.481 31.700 0.053 0.000 0.855 353 P HA 0.034 nan 4.420 nan 0.000 0.266 353 P C -0.623 176.712 177.300 0.057 0.000 1.195 353 P CA 0.010 63.135 63.100 0.041 0.000 0.768 353 P CB 0.194 31.919 31.700 0.042 0.000 0.838 354 V N 1.406 121.351 119.914 0.051 0.000 2.881 354 V HA 0.490 4.622 4.120 0.020 0.000 0.316 354 V C 0.005 176.157 176.094 0.097 0.000 1.070 354 V CA -1.157 61.193 62.300 0.082 0.000 0.976 354 V CB 1.252 33.116 31.823 0.067 0.000 1.038 354 V HN 0.464 nan 8.190 nan 0.000 0.446 355 Y N 0.000 120.314 120.300 0.023 0.000 2.660 355 Y HA 0.000 4.562 4.550 0.020 0.000 0.201 355 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 355 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 355 Y HN 0.000 nan 8.280 nan 0.000 0.758