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 3lsy_1_A DATA FIRST_RESID 96 DATA SEQUENCE NEDICFIAGI GDTNGYGWGI AKELSKRNVK IIFGIWPPVY NIFMKNYKNG DATA SEQUENCE KFDNDMIIDK DKKMNILDML PFDASFDTAN DIDEETKNNK RYNMLQNYTI DATA SEQUENCE EDVANLIHQK YGKINMLVHS LANAKEVQKD LLNTSRKGYL DALSKSSYSL DATA SEQUENCE ISLCKYFVNI MKPQSSIISL TYHASQKVVP GYGGGMSSAK AALESDTRVL DATA SEQUENCE AYHLGRNYNI RINTISAGPL KSRAATAINX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XTFIDYAIEY SEKYAPLRQK LLSTDIGSVA DATA SEQUENCE SFLLSRESRA ITGQTIYVDN GLNIMFLPD 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 96 N HA 0.000 nan 4.740 nan 0.000 0.220 96 N C 0.000 175.506 175.510 -0.007 0.000 1.280 96 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 96 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 97 E N -0.455 119.739 120.200 -0.010 0.000 2.497 97 E HA -0.120 4.230 4.350 0.000 0.000 0.273 97 E C -0.761 175.835 176.600 -0.008 0.000 1.045 97 E CA 0.785 57.181 56.400 -0.007 0.000 0.797 97 E CB -2.546 nan 29.700 nan 0.000 1.352 97 E HN 0.818 nan 8.360 nan 0.000 0.399 98 D N -0.673 119.717 120.400 -0.017 0.000 2.217 98 D HA 0.718 5.358 4.640 0.000 0.000 0.243 98 D C 0.360 176.643 176.300 -0.029 0.000 1.054 98 D CA -0.287 53.703 54.000 -0.018 0.000 0.838 98 D CB 1.158 41.946 40.800 -0.020 0.000 1.162 98 D HN 0.552 nan 8.370 nan 0.000 0.472 99 I N 1.756 122.315 120.570 -0.019 0.000 2.447 99 I HA 0.230 4.400 4.170 0.000 0.000 0.287 99 I C -0.343 175.775 176.117 0.002 0.000 1.023 99 I CA -0.793 60.488 61.300 -0.031 0.000 1.083 99 I CB 2.135 40.115 38.000 -0.032 0.000 1.245 99 I HN 0.222 nan 8.210 nan 0.000 0.434 100 C N 6.905 126.199 119.300 -0.011 0.000 2.355 100 C HA 0.564 5.024 4.460 0.000 0.000 0.332 100 C C -0.473 174.569 174.990 0.087 0.000 1.255 100 C CA -0.621 58.412 59.018 0.025 0.000 1.792 100 C CB 0.611 28.341 27.740 -0.016 0.000 2.300 100 C HN 0.731 nan 8.230 nan 0.000 0.515 101 F N 6.504 126.422 119.950 -0.053 0.000 2.411 101 F HA 0.692 5.219 4.527 0.000 0.000 0.352 101 F C -0.391 175.342 175.800 -0.110 0.000 1.123 101 F CA -0.716 57.242 58.000 -0.070 0.000 1.044 101 F CB 0.639 39.622 39.000 -0.030 0.000 1.135 101 F HN 0.486 nan 8.300 nan 0.000 0.461 102 I N 6.834 127.065 120.570 -0.565 0.000 2.359 102 I HA 0.353 4.523 4.170 0.000 0.000 0.284 102 I C -0.065 175.514 176.117 -0.897 0.000 1.018 102 I CA -0.623 60.353 61.300 -0.540 0.000 1.173 102 I CB 1.330 39.257 38.000 -0.122 0.000 1.326 102 I HN 0.703 nan 8.210 nan 0.000 0.462 103 A N 4.765 126.962 122.820 -1.038 0.000 2.409 103 A HA 0.606 4.926 4.320 0.000 0.000 0.262 103 A C 0.947 178.229 177.584 -0.503 0.000 1.113 103 A CA 0.387 51.853 52.037 -0.953 0.000 0.790 103 A CB 0.115 18.548 19.000 -0.944 0.000 1.046 103 A HN 1.153 nan 8.150 nan 0.000 0.496 104 G N 1.849 110.453 108.800 -0.327 0.000 2.526 104 G HA2 -0.121 3.839 3.960 0.000 0.000 0.225 104 G HA3 -0.121 3.839 3.960 0.000 0.000 0.225 104 G C -0.363 174.416 174.900 -0.203 0.000 1.120 104 G CA -0.024 44.953 45.100 -0.205 0.000 0.904 104 G HN 0.753 nan 8.290 nan 0.000 0.498 105 I N -0.241 120.178 120.570 -0.252 0.000 2.525 105 I HA 0.671 4.841 4.170 0.000 0.000 0.301 105 I C 1.313 177.253 176.117 -0.295 0.000 0.992 105 I CA -0.004 61.101 61.300 -0.325 0.000 1.162 105 I CB 2.001 39.640 38.000 -0.602 0.000 1.332 105 I HN 0.205 nan 8.210 nan 0.000 0.458 106 G N 3.165 111.855 108.800 -0.185 0.000 2.797 106 G HA2 0.219 4.179 3.960 0.000 0.000 0.209 106 G HA3 0.219 4.179 3.960 0.000 0.000 0.209 106 G C -0.292 174.729 174.900 0.203 0.000 1.080 106 G CA 0.100 45.190 45.100 -0.017 0.000 0.897 106 G HN 0.710 nan 8.290 nan 0.000 0.641 107 D N -1.453 118.973 120.400 0.042 0.000 2.893 107 D HA 0.048 4.688 4.640 0.000 0.000 0.346 107 D C -0.064 175.969 176.300 -0.445 0.000 1.402 107 D CA 0.344 54.268 54.000 -0.126 0.000 0.815 107 D CB 0.096 40.858 40.800 -0.063 0.000 1.403 107 D HN 0.051 nan 8.370 nan 0.000 0.484 108 T N -2.658 111.463 114.554 -0.723 0.000 3.214 108 T HA 0.235 4.585 4.350 0.000 0.000 0.264 108 T C 0.012 174.443 174.700 -0.448 0.000 1.012 108 T CA -0.337 61.154 62.100 -1.015 0.000 0.901 108 T CB -0.638 67.157 68.868 -1.788 0.000 1.070 108 T HN 0.289 nan 8.240 nan 0.000 0.561 109 N N 1.000 119.553 118.700 -0.245 0.000 2.187 109 N HA 0.259 4.999 4.740 0.000 0.000 0.212 109 N C 0.808 176.226 175.510 -0.153 0.000 1.152 109 N CA -0.094 52.863 53.050 -0.154 0.000 0.872 109 N CB 1.074 39.488 38.487 -0.121 0.000 1.025 109 N HN 0.606 nan 8.380 nan 0.000 0.514 110 G N -0.887 107.840 108.800 -0.121 0.000 2.705 110 G HA2 0.321 4.281 3.960 0.000 0.000 0.299 110 G HA3 0.321 4.281 3.960 0.000 0.000 0.299 110 G C -0.014 174.822 174.900 -0.106 0.000 1.315 110 G CA -0.337 44.683 45.100 -0.132 0.000 1.045 110 G HN -0.034 nan 8.290 nan 0.000 0.517 111 Y N 0.400 120.709 120.300 0.015 0.000 2.395 111 Y HA 0.048 4.598 4.550 0.000 0.000 0.293 111 Y C 2.853 178.758 175.900 0.008 0.000 1.123 111 Y CA 1.223 59.334 58.100 0.019 0.000 1.227 111 Y CB -0.276 38.187 38.460 0.006 0.000 1.012 111 Y HN 0.538 nan 8.280 nan 0.000 0.552 112 G N -0.401 108.470 108.800 0.118 0.000 2.442 112 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 112 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 112 G C 1.655 176.579 174.900 0.040 0.000 1.141 112 G CA 0.636 45.749 45.100 0.020 0.000 0.763 112 G HN 0.526 nan 8.290 nan 0.000 0.554 113 W N 1.517 122.736 121.300 -0.134 0.000 2.378 113 W HA -0.075 4.585 4.660 0.000 0.000 0.313 113 W C 2.488 178.998 176.519 -0.014 0.000 1.197 113 W CA 1.328 58.605 57.345 -0.113 0.000 1.304 113 W CB -0.428 28.939 29.460 -0.155 0.000 1.148 113 W HN 0.264 nan 8.180 nan 0.000 0.494 114 G N 1.154 110.039 108.800 0.143 0.000 2.469 114 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 114 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 114 G C 1.454 176.369 174.900 0.025 0.000 1.150 114 G CA 1.448 46.602 45.100 0.090 0.000 0.763 114 G HN 0.304 nan 8.290 nan 0.000 0.561 115 I N 1.131 121.723 120.570 0.037 0.000 2.315 115 I HA -0.109 4.061 4.170 0.000 0.000 0.248 115 I C 3.222 179.308 176.117 -0.052 0.000 1.117 115 I CA 0.864 62.167 61.300 0.005 0.000 1.404 115 I CB -0.228 37.778 38.000 0.010 0.000 1.071 115 I HN 0.252 nan 8.210 nan 0.000 0.419 116 A N 0.969 123.725 122.820 -0.107 0.000 1.897 116 A HA -0.152 4.168 4.320 0.000 0.000 0.215 116 A C 2.337 179.773 177.584 -0.246 0.000 1.181 116 A CA 1.176 53.117 52.037 -0.159 0.000 0.620 116 A CB -0.340 18.585 19.000 -0.124 0.000 0.821 116 A HN 0.243 nan 8.150 nan 0.000 0.443 117 K N -0.270 119.932 120.400 -0.330 0.000 2.000 117 K HA -0.199 4.121 4.320 0.000 0.000 0.218 117 K C 1.974 178.509 176.600 -0.108 0.000 1.053 117 K CA 1.684 57.837 56.287 -0.224 0.000 0.946 117 K CB -0.290 32.123 32.500 -0.145 0.000 0.723 117 K HN 0.413 nan 8.250 nan 0.000 0.446 118 E N 0.961 121.122 120.200 -0.064 0.000 2.077 118 E HA -0.155 4.195 4.350 0.000 0.000 0.193 118 E C 2.176 178.759 176.600 -0.029 0.000 0.989 118 E CA 0.979 57.363 56.400 -0.026 0.000 0.800 118 E CB -0.274 29.427 29.700 0.001 0.000 0.746 118 E HN 0.306 nan 8.360 nan 0.000 0.452 119 L N 0.927 122.124 121.223 -0.043 0.000 2.265 119 L HA -0.139 4.201 4.340 0.000 0.000 0.215 119 L C 2.358 179.196 176.870 -0.053 0.000 1.117 119 L CA 0.672 55.486 54.840 -0.043 0.000 0.782 119 L CB -0.196 41.833 42.059 -0.050 0.000 0.914 119 L HN -0.001 nan 8.230 nan 0.000 0.441 120 S N -0.544 115.114 115.700 -0.070 0.000 2.406 120 S HA -0.110 4.360 4.470 0.000 0.000 0.228 120 S C 1.870 176.447 174.600 -0.039 0.000 1.020 120 S CA 0.780 58.940 58.200 -0.066 0.000 0.965 120 S CB -0.015 63.134 63.200 -0.086 0.000 0.798 120 S HN 0.364 nan 8.310 nan 0.000 0.488 121 K N 0.898 121.281 120.400 -0.029 0.000 2.152 121 K HA -0.047 4.273 4.320 0.000 0.000 0.206 121 K C 1.418 178.013 176.600 -0.009 0.000 1.048 121 K CA 1.054 57.333 56.287 -0.013 0.000 0.933 121 K CB -0.080 32.418 32.500 -0.004 0.000 0.721 121 K HN 0.070 nan 8.250 nan 0.000 0.447 122 R N 0.909 121.402 120.500 -0.012 0.000 2.391 122 R HA 0.116 4.457 4.340 0.000 0.000 0.249 122 R C -0.285 176.006 176.300 -0.016 0.000 0.957 122 R CA 0.021 56.116 56.100 -0.008 0.000 1.093 122 R CB -0.173 30.124 30.300 -0.004 0.000 1.156 122 R HN 0.198 nan 8.270 nan 0.000 0.526 123 N N -1.002 117.684 118.700 -0.022 0.000 2.741 123 N HA -0.156 4.584 4.740 0.000 0.000 0.250 123 N C -0.807 174.681 175.510 -0.037 0.000 1.115 123 N CA 0.842 53.876 53.050 -0.027 0.000 0.724 123 N CB -1.677 36.800 38.487 -0.017 0.000 1.090 123 N HN 0.033 nan 8.380 nan 0.000 0.558 124 V N 0.435 120.322 119.914 -0.045 0.000 2.614 124 V HA 0.455 4.575 4.120 0.000 0.000 0.291 124 V C 1.197 177.242 176.094 -0.081 0.000 1.049 124 V CA 0.087 62.354 62.300 -0.055 0.000 1.038 124 V CB 1.259 33.052 31.823 -0.051 0.000 0.980 124 V HN 0.400 nan 8.190 nan 0.000 0.481 125 K N 4.941 125.285 120.400 -0.093 0.000 2.218 125 K HA 0.590 4.910 4.320 0.000 0.000 0.276 125 K C -0.601 175.899 176.600 -0.166 0.000 1.022 125 K CA -0.434 55.772 56.287 -0.135 0.000 0.946 125 K CB 0.554 32.965 32.500 -0.149 0.000 1.000 125 K HN 0.538 nan 8.250 nan 0.000 0.468 126 I N 2.376 122.804 120.570 -0.237 0.000 2.441 126 I HA 0.495 4.665 4.170 0.000 0.000 0.295 126 I C -0.071 175.808 176.117 -0.396 0.000 0.994 126 I CA -1.520 59.591 61.300 -0.314 0.000 1.144 126 I CB 1.377 39.114 38.000 -0.440 0.000 1.314 126 I HN 0.625 nan 8.210 nan 0.000 0.445 127 I N 5.995 126.410 120.570 -0.258 0.000 2.447 127 I HA 0.342 4.513 4.170 0.000 0.000 0.287 127 I C -0.579 175.541 176.117 0.004 0.000 1.023 127 I CA -0.460 60.756 61.300 -0.139 0.000 1.083 127 I CB 1.572 39.629 38.000 0.096 0.000 1.245 127 I HN 0.291 nan 8.210 nan 0.000 0.434 128 F N 3.317 123.307 119.950 0.067 0.000 2.384 128 F HA 0.512 5.039 4.527 0.000 0.000 0.338 128 F C 1.156 177.001 175.800 0.075 0.000 1.103 128 F CA -0.754 57.221 58.000 -0.041 0.000 1.157 128 F CB 1.379 40.318 39.000 -0.103 0.000 1.167 128 F HN 0.428 nan 8.300 nan 0.000 0.529 129 G N 3.887 112.714 108.800 0.045 0.000 2.415 129 G HA2 0.629 4.589 3.960 0.000 0.000 0.317 129 G HA3 0.629 4.589 3.960 0.000 0.000 0.317 129 G C -1.064 173.890 174.900 0.091 0.000 1.152 129 G CA -0.462 44.697 45.100 0.099 0.000 0.956 129 G HN 0.552 nan 8.290 nan 0.000 0.458 130 I N 1.812 122.522 120.570 0.233 0.000 2.378 130 I HA 0.259 4.429 4.170 0.000 0.000 0.291 130 I C -0.360 175.943 176.117 0.310 0.000 0.992 130 I CA -0.983 60.420 61.300 0.172 0.000 1.154 130 I CB 2.024 40.087 38.000 0.104 0.000 1.315 130 I HN 0.494 nan 8.210 nan 0.000 0.448 131 W N 9.782 131.127 121.300 0.074 0.000 2.417 131 W HA 0.148 4.808 4.660 0.000 0.000 0.332 131 W C -1.833 174.664 176.519 -0.037 0.000 1.413 131 W CA -1.555 55.808 57.345 0.030 0.000 1.299 131 W CB 0.275 29.742 29.460 0.012 0.000 1.304 131 W HN 0.408 nan 8.180 nan 0.000 0.565 132 P HA -0.281 nan 4.420 nan 0.000 0.219 132 P C -1.226 175.673 177.300 -0.667 0.000 1.161 132 P CA 3.164 65.820 63.100 -0.740 0.000 0.909 132 P CB -0.845 29.950 31.700 -1.508 0.000 0.793 133 P HA -0.065 nan 4.420 nan 0.000 0.226 133 P C 1.148 178.275 177.300 -0.288 0.000 1.153 133 P CA 1.056 63.774 63.100 -0.638 0.000 0.777 133 P CB -0.317 30.825 31.700 -0.931 0.000 0.794 134 V N -5.806 114.018 119.914 -0.150 0.000 3.578 134 V HA 0.139 4.259 4.120 0.000 0.000 0.290 134 V C 1.922 178.098 176.094 0.137 0.000 1.376 134 V CA -0.195 62.140 62.300 0.057 0.000 1.083 134 V CB -1.557 30.364 31.823 0.163 0.000 0.911 134 V HN -0.035 nan 8.190 nan 0.000 0.433 135 Y N 2.264 122.558 120.300 -0.010 0.000 2.081 135 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 135 Y C 2.567 178.547 175.900 0.134 0.000 1.163 135 Y CA 2.595 60.730 58.100 0.058 0.000 1.135 135 Y CB -0.237 38.216 38.460 -0.012 0.000 0.970 135 Y HN 0.294 nan 8.280 nan 0.000 0.498 136 N N 0.768 119.533 118.700 0.109 0.000 2.069 136 N HA -0.244 4.496 4.740 0.000 0.000 0.191 136 N C 2.088 177.595 175.510 -0.005 0.000 1.031 136 N CA 1.691 54.752 53.050 0.018 0.000 0.852 136 N CB -0.505 38.036 38.487 0.090 0.000 1.018 136 N HN 0.551 nan 8.380 nan 0.000 0.423 137 I N 0.258 120.853 120.570 0.041 0.000 2.226 137 I HA -0.263 3.907 4.170 0.000 0.000 0.245 137 I C 2.110 178.272 176.117 0.074 0.000 1.100 137 I CA 1.109 62.435 61.300 0.043 0.000 1.374 137 I CB -0.305 37.725 38.000 0.050 0.000 1.057 137 I HN -0.026 nan 8.210 nan 0.000 0.413 138 F N 1.310 121.257 119.950 -0.005 0.000 2.095 138 F HA -0.314 4.213 4.527 0.000 0.000 0.298 138 F C 2.385 178.230 175.800 0.075 0.000 1.104 138 F CA 2.064 60.111 58.000 0.078 0.000 1.232 138 F CB -0.274 38.755 39.000 0.048 0.000 0.987 138 F HN 0.056 nan 8.300 nan 0.000 0.475 139 M N 1.499 121.165 119.600 0.111 0.000 2.149 139 M HA -0.121 4.359 4.480 0.000 0.000 0.261 139 M C 2.393 178.705 176.300 0.020 0.000 1.064 139 M CA 2.490 57.809 55.300 0.032 0.000 1.102 139 M CB -0.952 31.516 32.600 -0.220 0.000 1.369 139 M HN 0.153 nan 8.290 nan 0.000 0.408 140 K N -0.329 120.049 120.400 -0.037 0.000 2.002 140 K HA -0.150 4.170 4.320 0.000 0.000 0.209 140 K C 1.786 178.296 176.600 -0.151 0.000 1.048 140 K CA 2.250 58.496 56.287 -0.069 0.000 0.930 140 K CB -1.847 30.617 32.500 -0.060 0.000 0.714 140 K HN 0.608 nan 8.250 nan 0.000 0.438 141 N N -0.800 117.757 118.700 -0.238 0.000 2.104 141 N HA -0.131 4.609 4.740 0.000 0.000 0.190 141 N C 1.727 176.869 175.510 -0.614 0.000 1.024 141 N CA 1.586 54.331 53.050 -0.508 0.000 0.853 141 N CB -0.406 37.638 38.487 -0.739 0.000 1.008 141 N HN 0.583 nan 8.380 nan 0.000 0.424 142 Y N 1.405 121.392 120.300 -0.521 0.000 2.114 142 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 142 Y C 2.443 178.252 175.900 -0.151 0.000 1.165 142 Y CA 2.434 60.391 58.100 -0.239 0.000 1.148 142 Y CB -0.694 37.759 38.460 -0.011 0.000 0.972 142 Y HN 0.095 nan 8.280 nan 0.000 0.504 143 K N 0.412 120.673 120.400 -0.231 0.000 2.103 143 K HA -0.079 4.241 4.320 0.000 0.000 0.204 143 K C 1.671 178.123 176.600 -0.246 0.000 1.052 143 K CA 1.619 57.748 56.287 -0.265 0.000 0.945 143 K CB -1.385 31.059 32.500 -0.094 0.000 0.722 143 K HN 0.744 nan 8.250 nan 0.000 0.443 144 N N -0.264 118.297 118.700 -0.232 0.000 2.575 144 N HA 0.170 4.910 4.740 0.000 0.000 0.192 144 N C 0.954 176.314 175.510 -0.250 0.000 1.200 144 N CA 0.224 53.145 53.050 -0.216 0.000 0.897 144 N CB 0.233 38.599 38.487 -0.202 0.000 0.990 144 N HN 0.595 nan 8.380 nan 0.000 0.449 145 G N 0.369 108.988 108.800 -0.302 0.000 2.155 145 G HA2 -0.445 3.515 3.960 0.000 0.000 0.257 145 G HA3 -0.445 3.515 3.960 0.000 0.000 0.257 145 G C 1.211 175.943 174.900 -0.279 0.000 0.983 145 G CA 0.888 45.834 45.100 -0.257 0.000 0.676 145 G HN 0.524 nan 8.290 nan 0.000 0.528 146 K N -0.674 119.442 120.400 -0.474 0.000 2.218 146 K HA 0.191 4.511 4.320 0.000 0.000 0.205 146 K C 1.734 178.116 176.600 -0.364 0.000 1.046 146 K CA 2.092 58.067 56.287 -0.520 0.000 0.933 146 K CB -0.604 31.428 32.500 -0.779 0.000 0.728 146 K HN 0.712 nan 8.250 nan 0.000 0.454 147 F N 1.052 120.940 119.950 -0.104 0.000 2.695 147 F HA 0.186 4.713 4.527 0.000 0.000 0.303 147 F C 1.359 177.195 175.800 0.061 0.000 1.091 147 F CA -1.047 56.910 58.000 -0.072 0.000 1.300 147 F CB 0.159 39.094 39.000 -0.108 0.000 1.071 147 F HN 0.121 nan 8.300 nan 0.000 0.578 148 D N 0.811 121.304 120.400 0.156 0.000 2.126 148 D HA -0.223 4.417 4.640 0.000 0.000 0.190 148 D C 1.804 178.201 176.300 0.162 0.000 1.001 148 D CA 1.530 55.612 54.000 0.138 0.000 0.841 148 D CB -0.299 40.525 40.800 0.041 0.000 0.949 148 D HN 0.165 nan 8.370 nan 0.000 0.446 149 N N 0.958 119.733 118.700 0.125 0.000 2.069 149 N HA -0.121 4.619 4.740 0.000 0.000 0.191 149 N C 1.093 176.710 175.510 0.179 0.000 1.031 149 N CA 0.941 54.063 53.050 0.119 0.000 0.852 149 N CB -0.351 38.183 38.487 0.078 0.000 1.018 149 N HN 0.214 nan 8.380 nan 0.000 0.423 150 D N -0.244 120.298 120.400 0.237 0.000 2.378 150 D HA -0.049 4.591 4.640 0.000 0.000 0.222 150 D C 1.276 177.902 176.300 0.544 0.000 0.980 150 D CA 0.477 54.694 54.000 0.362 0.000 0.907 150 D CB 0.001 40.944 40.800 0.239 0.000 0.899 150 D HN 0.405 nan 8.370 nan 0.000 0.527 151 M N 0.073 119.927 119.600 0.424 0.000 2.441 151 M HA 0.066 4.546 4.480 0.000 0.000 0.244 151 M C 0.139 176.550 176.300 0.185 0.000 1.122 151 M CA 0.004 55.513 55.300 0.349 0.000 1.041 151 M CB 0.989 33.822 32.600 0.388 0.000 1.438 151 M HN -0.204 nan 8.290 nan 0.000 0.484 152 I N 1.808 122.475 120.570 0.161 0.000 2.588 152 I HA 0.179 4.349 4.170 0.000 0.000 0.283 152 I C -0.156 176.008 176.117 0.079 0.000 1.119 152 I CA 0.169 61.530 61.300 0.103 0.000 1.419 152 I CB -0.047 38.007 38.000 0.089 0.000 1.394 152 I HN 0.077 nan 8.210 nan 0.000 0.562 153 I N 3.167 123.768 120.570 0.052 0.000 2.619 153 I HA 0.415 4.585 4.170 0.000 0.000 0.292 153 I C 0.659 176.792 176.117 0.027 0.000 1.100 153 I CA -0.066 61.255 61.300 0.034 0.000 1.043 153 I CB 1.727 39.736 38.000 0.014 0.000 1.239 153 I HN 0.848 nan 8.210 nan 0.000 0.420 154 D N 3.007 123.421 120.400 0.024 0.000 3.417 154 D HA -0.350 4.290 4.640 0.000 0.000 0.163 154 D C 1.379 177.692 176.300 0.021 0.000 1.070 154 D CA 2.431 56.443 54.000 0.020 0.000 1.047 154 D CB -0.797 40.012 40.800 0.015 0.000 0.514 154 D HN 0.799 nan 8.370 nan 0.000 0.532 155 K N -1.333 119.078 120.400 0.018 0.000 2.057 155 K HA 0.501 4.821 4.320 0.000 0.000 0.209 155 K C 2.395 179.006 176.600 0.019 0.000 1.028 155 K CA 2.608 58.906 56.287 0.017 0.000 0.950 155 K CB -0.915 31.593 32.500 0.014 0.000 0.784 155 K HN 1.911 nan 8.250 nan 0.000 0.448 156 D N -0.182 120.228 120.400 0.017 0.000 2.696 156 D HA 0.483 5.123 4.640 0.000 0.000 0.269 156 D C 0.214 176.526 176.300 0.020 0.000 1.319 156 D CA 0.500 54.511 54.000 0.018 0.000 0.826 156 D CB -0.133 nan 40.800 nan 0.000 1.086 156 D HN 0.729 nan 8.370 nan 0.000 0.481 157 K N 0.713 121.126 120.400 0.021 0.000 2.244 157 K HA 0.683 5.003 4.320 0.000 0.000 0.260 157 K C -0.163 176.454 176.600 0.028 0.000 0.951 157 K CA -0.798 55.501 56.287 0.019 0.000 0.826 157 K CB 1.444 33.950 32.500 0.011 0.000 1.108 157 K HN 0.346 nan 8.250 nan 0.000 0.433 158 K N 2.274 122.693 120.400 0.031 0.000 2.123 158 K HA 0.475 4.795 4.320 0.000 0.000 0.248 158 K C -0.156 176.462 176.600 0.030 0.000 0.969 158 K CA -0.693 55.623 56.287 0.048 0.000 0.882 158 K CB 1.346 33.884 32.500 0.064 0.000 1.080 158 K HN 0.764 nan 8.250 nan 0.000 0.441 159 M N 3.092 122.715 119.600 0.038 0.000 2.252 159 M HA -0.029 4.451 4.480 0.000 0.000 0.348 159 M C -0.328 175.969 176.300 -0.005 0.000 1.334 159 M CA 0.588 55.879 55.300 -0.014 0.000 1.071 159 M CB 0.220 32.789 32.600 -0.051 0.000 1.763 159 M HN 0.445 nan 8.290 nan 0.000 0.452 160 N N 6.599 125.262 118.700 -0.061 0.000 2.817 160 N HA 0.311 5.051 4.740 0.000 0.000 0.234 160 N C -1.445 173.983 175.510 -0.136 0.000 1.066 160 N CA -0.186 52.827 53.050 -0.063 0.000 0.926 160 N CB 0.328 38.780 38.487 -0.058 0.000 1.176 160 N HN 0.651 nan 8.380 nan 0.000 0.506 161 I N 4.145 124.637 120.570 -0.130 0.000 2.294 161 I HA 0.044 4.214 4.170 0.000 0.000 0.295 161 I C 1.883 177.885 176.117 -0.191 0.000 1.098 161 I CA -0.147 60.996 61.300 -0.262 0.000 1.277 161 I CB 1.185 39.035 38.000 -0.250 0.000 1.434 161 I HN 0.352 nan 8.210 nan 0.000 0.498 162 L N 4.215 125.289 121.223 -0.247 0.000 2.046 162 L HA -0.051 4.289 4.340 0.000 0.000 0.208 162 L C 0.421 177.193 176.870 -0.162 0.000 1.077 162 L CA 1.844 56.539 54.840 -0.242 0.000 0.747 162 L CB 0.169 41.975 42.059 -0.422 0.000 0.896 162 L HN 0.687 nan 8.230 nan 0.000 0.432 163 D N -1.990 118.320 120.400 -0.149 0.000 2.653 163 D HA 0.373 5.014 4.640 0.000 0.000 0.258 163 D C -1.292 175.028 176.300 0.035 0.000 1.252 163 D CA -0.404 53.607 54.000 0.019 0.000 0.777 163 D CB 1.800 42.691 40.800 0.153 0.000 1.339 163 D HN -0.108 nan 8.370 nan 0.000 0.422 164 M N 2.084 121.783 119.600 0.165 0.000 2.165 164 M HA 0.451 4.931 4.480 0.000 0.000 0.283 164 M C -1.236 175.302 176.300 0.397 0.000 0.978 164 M CA -0.445 55.018 55.300 0.272 0.000 0.948 164 M CB 2.062 34.829 32.600 0.278 0.000 1.599 164 M HN 0.163 nan 8.290 nan 0.000 0.450 165 L N 4.780 126.240 121.223 0.395 0.000 2.381 165 L HA 0.706 5.046 4.340 0.000 0.000 0.268 165 L C -2.304 174.714 176.870 0.247 0.000 0.997 165 L CA -1.973 53.048 54.840 0.302 0.000 0.818 165 L CB 2.567 44.789 42.059 0.271 0.000 1.310 165 L HN 0.365 nan 8.230 nan 0.000 0.416 166 P HA 0.172 nan 4.420 nan 0.000 0.275 166 P C -1.251 176.218 177.300 0.281 0.000 1.227 166 P CA 0.050 63.099 63.100 -0.085 0.000 0.781 166 P CB 0.819 32.270 31.700 -0.415 0.000 0.906 167 F N 2.228 122.279 119.950 0.168 0.000 2.722 167 F HA 0.318 4.845 4.527 0.000 0.000 0.336 167 F C -1.896 174.080 175.800 0.294 0.000 1.216 167 F CA -0.619 57.551 58.000 0.283 0.000 1.065 167 F CB 1.642 40.841 39.000 0.332 0.000 1.325 167 F HN 0.108 nan 8.300 nan 0.000 0.524 168 D N 4.759 125.016 120.400 -0.238 0.000 2.471 168 D HA 0.465 5.105 4.640 0.000 0.000 0.245 168 D C 0.191 176.216 176.300 -0.459 0.000 1.116 168 D CA -0.045 53.902 54.000 -0.088 0.000 0.853 168 D CB 2.235 43.167 40.800 0.219 0.000 1.123 168 D HN 0.713 nan 8.370 nan 0.000 0.540 169 A N 2.670 125.246 122.820 -0.407 0.000 2.235 169 A HA 0.015 4.335 4.320 0.000 0.000 0.208 169 A C 1.859 179.318 177.584 -0.208 0.000 1.172 169 A CA 0.377 52.240 52.037 -0.289 0.000 0.786 169 A CB 0.031 19.042 19.000 0.018 0.000 0.804 169 A HN 0.476 nan 8.150 nan 0.000 0.479 170 S N -0.348 115.096 115.700 -0.427 0.000 2.423 170 S HA 0.069 4.539 4.470 0.000 0.000 0.231 170 S C -0.125 174.150 174.600 -0.541 0.000 1.014 170 S CA 0.682 58.503 58.200 -0.631 0.000 0.965 170 S CB -0.250 62.267 63.200 -1.139 0.000 0.785 170 S HN 0.524 nan 8.310 nan 0.000 0.495 171 F N 1.297 121.296 119.950 0.081 0.000 2.477 171 F HA 0.461 4.988 4.527 0.000 0.000 0.335 171 F C 0.613 176.448 175.800 0.057 0.000 1.130 171 F CA -1.895 56.153 58.000 0.081 0.000 0.948 171 F CB 1.015 40.076 39.000 0.101 0.000 1.154 171 F HN -0.163 nan 8.300 nan 0.000 0.439 172 D N 0.513 121.069 120.400 0.261 0.000 2.110 172 D HA -0.030 4.610 4.640 0.000 0.000 0.202 172 D C 1.073 177.357 176.300 -0.027 0.000 0.975 172 D CA 1.560 55.673 54.000 0.187 0.000 0.839 172 D CB 0.169 41.188 40.800 0.365 0.000 0.996 172 D HN 0.589 nan 8.370 nan 0.000 0.464 173 T N -3.298 111.274 114.554 0.030 0.000 2.888 173 T HA 0.633 4.983 4.350 0.000 0.000 0.288 173 T C 1.198 175.874 174.700 -0.039 0.000 1.063 173 T CA -0.224 61.842 62.100 -0.055 0.000 1.010 173 T CB 2.090 70.941 68.868 -0.027 0.000 1.214 173 T HN -0.064 nan 8.240 nan 0.000 0.533 174 A N 1.239 124.005 122.820 -0.091 0.000 1.927 174 A HA -0.169 4.151 4.320 0.000 0.000 0.220 174 A C 2.083 179.613 177.584 -0.091 0.000 1.185 174 A CA 1.866 53.834 52.037 -0.116 0.000 0.639 174 A CB -1.340 17.591 19.000 -0.115 0.000 0.820 174 A HN 0.877 nan 8.150 nan 0.000 0.451 175 N N 0.149 118.818 118.700 -0.050 0.000 2.585 175 N HA -0.113 4.627 4.740 0.000 0.000 0.188 175 N C 0.240 175.731 175.510 -0.031 0.000 1.102 175 N CA 1.271 54.300 53.050 -0.034 0.000 0.920 175 N CB -0.176 38.308 38.487 -0.005 0.000 0.963 175 N HN 0.500 nan 8.380 nan 0.000 0.447 176 D N 0.296 120.677 120.400 -0.031 0.000 2.392 176 D HA 0.159 4.799 4.640 0.000 0.000 0.206 176 D C 0.572 176.788 176.300 -0.141 0.000 1.046 176 D CA 0.014 54.020 54.000 0.008 0.000 0.865 176 D CB 0.815 41.712 40.800 0.161 0.000 0.969 176 D HN 0.218 nan 8.370 nan 0.000 0.509 177 I N 3.548 123.917 120.570 -0.334 0.000 2.396 177 I HA 0.020 4.190 4.170 0.000 0.000 0.289 177 I C 0.724 176.650 176.117 -0.319 0.000 1.056 177 I CA -0.598 60.333 61.300 -0.616 0.000 1.365 177 I CB 0.690 38.343 38.000 -0.579 0.000 1.407 177 I HN -0.126 nan 8.210 nan 0.000 0.509 178 D N 5.092 125.325 120.400 -0.278 0.000 2.383 178 D HA 0.120 4.760 4.640 0.000 0.000 0.248 178 D C 1.032 177.251 176.300 -0.136 0.000 1.170 178 D CA -0.095 53.819 54.000 -0.144 0.000 0.977 178 D CB 0.780 41.532 40.800 -0.079 0.000 1.120 178 D HN 0.601 nan 8.370 nan 0.000 0.481 179 E N -0.058 120.090 120.200 -0.086 0.000 2.118 179 E HA -0.178 4.172 4.350 0.000 0.000 0.195 179 E C 2.062 178.619 176.600 -0.071 0.000 0.992 179 E CA 2.445 58.804 56.400 -0.069 0.000 0.804 179 E CB -1.408 nan 29.700 nan 0.000 0.741 179 E HN 0.764 nan 8.360 nan 0.000 0.458 180 E N 0.350 120.506 120.200 -0.073 0.000 2.028 180 E HA -0.142 4.208 4.350 0.000 0.000 0.191 180 E C 2.434 178.963 176.600 -0.117 0.000 0.988 180 E CA 1.749 58.106 56.400 -0.072 0.000 0.799 180 E CB -1.438 28.231 29.700 -0.053 0.000 0.755 180 E HN 0.561 nan 8.360 nan 0.000 0.447 181 T N 0.408 114.849 114.554 -0.188 0.000 2.652 181 T HA -0.085 4.265 4.350 0.000 0.000 0.267 181 T C 2.532 177.059 174.700 -0.288 0.000 1.039 181 T CA 3.005 64.884 62.100 -0.368 0.000 1.153 181 T CB -0.649 67.923 68.868 -0.492 0.000 0.863 181 T HN 0.684 nan 8.240 nan 0.000 0.428 182 K N 1.414 121.708 120.400 -0.176 0.000 2.020 182 K HA -0.213 4.107 4.320 0.000 0.000 0.212 182 K C 2.243 178.836 176.600 -0.012 0.000 1.050 182 K CA 2.439 58.694 56.287 -0.053 0.000 0.929 182 K CB -2.208 30.258 32.500 -0.058 0.000 0.714 182 K HN 0.713 nan 8.250 nan 0.000 0.443 183 N N 1.601 120.280 118.700 -0.035 0.000 2.364 183 N HA -0.125 4.615 4.740 0.000 0.000 0.183 183 N C 1.185 176.697 175.510 0.002 0.000 1.022 183 N CA 0.814 53.856 53.050 -0.013 0.000 0.883 183 N CB -0.585 37.889 38.487 -0.021 0.000 0.965 183 N HN 0.730 nan 8.380 nan 0.000 0.438 184 N N 0.363 119.058 118.700 -0.007 0.000 2.479 184 N HA 0.078 4.818 4.740 0.000 0.000 0.257 184 N C 1.564 177.119 175.510 0.075 0.000 1.232 184 N CA 0.745 53.808 53.050 0.023 0.000 0.920 184 N CB 1.004 39.486 38.487 -0.009 0.000 1.105 184 N HN 0.531 nan 8.380 nan 0.000 0.444 185 K N 3.486 123.918 120.400 0.055 0.000 2.044 185 K HA -0.247 4.073 4.320 0.000 0.000 0.210 185 K C 2.462 179.089 176.600 0.046 0.000 1.049 185 K CA 2.514 58.828 56.287 0.044 0.000 0.927 185 K CB -1.458 31.058 32.500 0.027 0.000 0.713 185 K HN 0.824 nan 8.250 nan 0.000 0.443 186 R N -0.233 120.300 120.500 0.055 0.000 2.083 186 R HA -0.103 4.237 4.340 0.000 0.000 0.237 186 R C 2.454 178.700 176.300 -0.090 0.000 1.137 186 R CA 2.098 58.179 56.100 -0.031 0.000 0.951 186 R CB -1.433 nan 30.300 nan 0.000 0.851 186 R HN 0.778 nan 8.270 nan 0.000 0.434 187 Y N 0.393 120.618 120.300 -0.125 0.000 2.314 187 Y HA 0.008 4.558 4.550 0.000 0.000 0.294 187 Y C 3.216 179.106 175.900 -0.016 0.000 1.119 187 Y CA 1.006 59.023 58.100 -0.138 0.000 1.179 187 Y CB -0.932 37.436 38.460 -0.154 0.000 1.025 187 Y HN 0.539 nan 8.280 nan 0.000 0.541 188 N N 0.429 119.220 118.700 0.152 0.000 2.184 188 N HA -0.209 4.531 4.740 0.000 0.000 0.190 188 N C 1.511 177.070 175.510 0.082 0.000 1.011 188 N CA 1.982 55.093 53.050 0.103 0.000 0.867 188 N CB -0.687 37.840 38.487 0.067 0.000 0.993 188 N HN 0.138 nan 8.380 nan 0.000 0.433 189 M N -0.572 119.064 119.600 0.061 0.000 2.618 189 M HA 0.410 4.890 4.480 0.000 0.000 0.240 189 M C -0.132 176.201 176.300 0.055 0.000 1.123 189 M CA 0.221 55.553 55.300 0.053 0.000 1.060 189 M CB -0.776 31.854 32.600 0.049 0.000 1.535 189 M HN 0.333 nan 8.290 nan 0.000 0.507 190 L N -0.154 121.110 121.223 0.068 0.000 2.303 190 L HA 0.521 4.861 4.340 0.000 0.000 0.256 190 L C -0.218 176.783 176.870 0.218 0.000 1.034 190 L CA -0.736 54.151 54.840 0.079 0.000 0.832 190 L CB 2.220 44.248 42.059 -0.052 0.000 1.403 190 L HN 0.101 nan 8.230 nan 0.000 0.419 191 Q N 0.082 119.983 119.800 0.168 0.000 2.435 191 Q HA 0.407 4.747 4.340 0.000 0.000 0.282 191 Q C -1.150 174.795 176.000 -0.092 0.000 1.020 191 Q CA -0.854 54.954 55.803 0.009 0.000 0.820 191 Q CB 1.875 30.603 28.738 -0.017 0.000 1.436 191 Q HN 0.605 nan 8.270 nan 0.000 0.395 192 N N 0.523 119.038 118.700 -0.309 0.000 2.754 192 N HA -0.203 4.537 4.740 0.000 0.000 0.248 192 N C -0.558 174.868 175.510 -0.140 0.000 1.093 192 N CA 1.486 54.394 53.050 -0.236 0.000 0.699 192 N CB -1.692 36.733 38.487 -0.103 0.000 1.016 192 N HN 0.785 nan 8.380 nan 0.000 0.552 193 Y N -1.433 118.887 120.300 0.034 0.000 2.468 193 Y HA 0.300 4.850 4.550 0.000 0.000 0.268 193 Y C 1.281 177.217 175.900 0.060 0.000 1.177 193 Y CA -0.176 57.964 58.100 0.066 0.000 1.265 193 Y CB -0.555 37.922 38.460 0.028 0.000 1.103 193 Y HN 0.103 nan 8.280 nan 0.000 0.522 194 T N -2.618 111.956 114.554 0.033 0.000 2.899 194 T HA 0.289 4.639 4.350 0.000 0.000 0.284 194 T C 1.240 175.969 174.700 0.049 0.000 1.004 194 T CA -0.530 61.611 62.100 0.069 0.000 1.043 194 T CB 1.265 70.147 68.868 0.024 0.000 1.013 194 T HN 0.277 nan 8.240 nan 0.000 0.518 195 I N 0.576 121.168 120.570 0.038 0.000 2.145 195 I HA -0.207 3.963 4.170 0.000 0.000 0.244 195 I C 2.877 179.067 176.117 0.123 0.000 1.075 195 I CA 1.998 63.458 61.300 0.267 0.000 1.332 195 I CB -0.341 37.842 38.000 0.305 0.000 1.033 195 I HN 0.894 nan 8.210 nan 0.000 0.410 196 E N 0.550 120.570 120.200 -0.301 0.000 2.106 196 E HA -0.233 4.117 4.350 0.000 0.000 0.192 196 E C 1.525 177.992 176.600 -0.223 0.000 0.984 196 E CA 1.251 57.337 56.400 -0.524 0.000 0.806 196 E CB 0.086 29.290 29.700 -0.826 0.000 0.750 196 E HN 0.448 nan 8.360 nan 0.000 0.458 197 D N -0.048 120.271 120.400 -0.135 0.000 2.269 197 D HA -0.100 4.540 4.640 0.000 0.000 0.208 197 D C 1.949 178.224 176.300 -0.042 0.000 0.963 197 D CA 0.583 54.524 54.000 -0.098 0.000 0.864 197 D CB 0.266 40.993 40.800 -0.121 0.000 0.936 197 D HN 0.137 nan 8.370 nan 0.000 0.505 198 V N 1.400 121.349 119.914 0.058 0.000 2.407 198 V HA -0.116 4.004 4.120 0.000 0.000 0.245 198 V C 2.607 178.628 176.094 -0.121 0.000 1.041 198 V CA 1.357 63.718 62.300 0.101 0.000 1.040 198 V CB -0.768 31.297 31.823 0.404 0.000 0.671 198 V HN 0.124 nan 8.190 nan 0.000 0.455 199 A N 1.109 123.722 122.820 -0.344 0.000 1.869 199 A HA -0.323 3.997 4.320 0.000 0.000 0.218 199 A C 2.070 179.441 177.584 -0.356 0.000 1.203 199 A CA 2.574 54.117 52.037 -0.823 0.000 0.638 199 A CB -0.946 17.468 19.000 -0.976 0.000 0.831 199 A HN 0.578 nan 8.150 nan 0.000 0.450 200 N N -0.457 118.115 118.700 -0.212 0.000 2.061 200 N HA -0.160 4.580 4.740 0.000 0.000 0.193 200 N C 1.534 177.006 175.510 -0.063 0.000 1.030 200 N CA 1.641 54.634 53.050 -0.096 0.000 0.856 200 N CB -0.602 37.834 38.487 -0.085 0.000 1.023 200 N HN 0.415 nan 8.380 nan 0.000 0.424 201 L N 0.981 122.154 121.223 -0.082 0.000 2.044 201 L HA 0.084 4.424 4.340 0.000 0.000 0.205 201 L C 1.993 178.816 176.870 -0.077 0.000 1.075 201 L CA 1.078 55.873 54.840 -0.074 0.000 0.747 201 L CB -0.571 41.461 42.059 -0.044 0.000 0.903 201 L HN 0.120 nan 8.230 nan 0.000 0.435 202 I N -0.905 119.634 120.570 -0.052 0.000 2.091 202 I HA -0.411 3.759 4.170 0.000 0.000 0.239 202 I C 2.601 178.740 176.117 0.036 0.000 1.061 202 I CA 1.938 63.262 61.300 0.040 0.000 1.317 202 I CB -0.729 37.255 38.000 -0.027 0.000 1.031 202 I HN 0.474 nan 8.210 nan 0.000 0.401 203 H N 0.914 119.921 119.070 -0.105 0.000 2.353 203 H HA -0.284 4.272 4.556 0.000 0.000 0.298 203 H C 2.276 177.547 175.328 -0.095 0.000 1.103 203 H CA 2.347 58.339 56.048 -0.093 0.000 1.293 203 H CB 0.005 29.686 29.762 -0.134 0.000 1.372 203 H HN 0.439 nan 8.280 nan 0.000 0.501 204 Q N 0.616 120.269 119.800 -0.245 0.000 2.079 204 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 204 Q C 2.233 178.043 176.000 -0.316 0.000 0.974 204 Q CA 1.433 57.060 55.803 -0.293 0.000 0.840 204 Q CB 0.158 28.791 28.738 -0.175 0.000 0.898 204 Q HN 0.458 nan 8.270 nan 0.000 0.430 205 K N -1.010 119.156 120.400 -0.390 0.000 2.103 205 K HA -0.119 4.201 4.320 0.000 0.000 0.204 205 K C 0.756 176.897 176.600 -0.765 0.000 1.052 205 K CA 1.263 57.131 56.287 -0.698 0.000 0.945 205 K CB 0.228 32.061 32.500 -1.111 0.000 0.722 205 K HN 0.356 nan 8.250 nan 0.000 0.443 206 Y N -0.869 119.379 120.300 -0.086 0.000 2.666 206 Y HA 0.212 4.762 4.550 0.000 0.000 0.260 206 Y C 0.843 176.706 175.900 -0.061 0.000 1.089 206 Y CA -0.306 57.759 58.100 -0.060 0.000 1.246 206 Y CB 1.407 39.847 38.460 -0.034 0.000 1.353 206 Y HN 0.170 nan 8.280 nan 0.000 0.558 207 G N 1.635 110.427 108.800 -0.013 0.000 2.593 207 G HA2 -0.272 3.688 3.960 0.000 0.000 0.237 207 G HA3 -0.272 3.688 3.960 0.000 0.000 0.237 207 G C -0.580 174.410 174.900 0.150 0.000 1.312 207 G CA -0.711 44.386 45.100 -0.006 0.000 0.896 207 G HN 0.171 nan 8.290 nan 0.000 0.574 208 K N 0.280 120.774 120.400 0.156 0.000 2.218 208 K HA 0.596 4.916 4.320 0.000 0.000 0.276 208 K C 0.955 177.610 176.600 0.093 0.000 1.022 208 K CA 0.105 56.478 56.287 0.145 0.000 0.946 208 K CB 1.022 33.580 32.500 0.098 0.000 1.000 208 K HN 0.690 nan 8.250 nan 0.000 0.468 209 I N -0.722 119.900 120.570 0.087 0.000 3.076 209 I HA 0.415 4.585 4.170 0.000 0.000 0.313 209 I C 0.251 176.404 176.117 0.061 0.000 1.053 209 I CA -0.795 60.551 61.300 0.077 0.000 1.048 209 I CB 1.608 39.676 38.000 0.112 0.000 1.264 209 I HN 0.598 nan 8.210 nan 0.000 0.498 210 N N 1.932 120.662 118.700 0.050 0.000 2.143 210 N HA 0.298 5.038 4.740 0.000 0.000 0.229 210 N C -0.740 174.787 175.510 0.028 0.000 1.294 210 N CA -0.191 52.878 53.050 0.033 0.000 0.883 210 N CB 0.638 39.133 38.487 0.015 0.000 1.148 210 N HN 0.725 nan 8.380 nan 0.000 0.511 211 M N 1.213 120.839 119.600 0.044 0.000 2.224 211 M HA 0.351 4.831 4.480 0.000 0.000 0.281 211 M C -1.931 174.399 176.300 0.050 0.000 1.025 211 M CA -0.676 54.640 55.300 0.027 0.000 0.954 211 M CB 2.766 35.368 32.600 0.003 0.000 1.639 211 M HN -0.099 nan 8.290 nan 0.000 0.461 212 L N 4.375 125.612 121.223 0.022 0.000 2.341 212 L HA 0.818 5.158 4.340 0.000 0.000 0.278 212 L C -1.235 175.599 176.870 -0.060 0.000 1.005 212 L CA -0.634 54.201 54.840 -0.008 0.000 0.818 212 L CB 2.106 44.157 42.059 -0.014 0.000 1.259 212 L HN 0.488 nan 8.230 nan 0.000 0.418 213 V N 4.119 123.956 119.914 -0.128 0.000 2.588 213 V HA 0.405 4.525 4.120 0.000 0.000 0.304 213 V C -0.848 175.152 176.094 -0.158 0.000 1.042 213 V CA -0.759 61.470 62.300 -0.118 0.000 0.877 213 V CB 1.749 33.503 31.823 -0.115 0.000 0.996 213 V HN 0.738 nan 8.190 nan 0.000 0.425 214 H N 3.237 122.203 119.070 -0.175 0.000 2.504 214 H HA 0.546 5.102 4.556 0.000 0.000 0.322 214 H C -0.471 174.782 175.328 -0.125 0.000 1.055 214 H CA -0.033 55.915 56.048 -0.165 0.000 1.231 214 H CB 1.925 31.618 29.762 -0.116 0.000 1.417 214 H HN 0.624 nan 8.280 nan 0.000 0.472 215 S N 6.264 121.750 115.700 -0.356 0.000 2.828 215 S HA 0.235 4.705 4.470 0.000 0.000 0.240 215 S C -1.324 173.136 174.600 -0.233 0.000 0.912 215 S CA -0.622 57.470 58.200 -0.180 0.000 1.100 215 S CB -0.853 62.265 63.200 -0.137 0.000 1.271 215 S HN 0.602 nan 8.310 nan 0.000 0.476 216 L N -0.064 120.929 121.223 -0.382 0.000 2.401 216 L HA 1.123 5.463 4.340 0.000 0.000 0.266 216 L C -0.678 176.101 176.870 -0.152 0.000 0.991 216 L CA -0.908 53.763 54.840 -0.281 0.000 0.818 216 L CB 1.673 43.536 42.059 -0.327 0.000 1.321 216 L HN 0.084 nan 8.230 nan 0.000 0.413 217 A N 2.240 124.986 122.820 -0.124 0.000 2.515 217 A HA 0.845 5.165 4.320 0.000 0.000 0.298 217 A C -1.396 176.087 177.584 -0.169 0.000 1.059 217 A CA -0.534 51.452 52.037 -0.085 0.000 0.698 217 A CB 1.739 20.722 19.000 -0.028 0.000 1.289 217 A HN 0.925 nan 8.150 nan 0.000 0.404 218 N N -0.239 118.359 118.700 -0.169 0.000 2.554 218 N HA 0.543 5.283 4.740 0.000 0.000 0.271 218 N C -1.401 174.012 175.510 -0.163 0.000 1.081 218 N CA -0.040 52.884 53.050 -0.210 0.000 0.994 218 N CB 1.678 39.976 38.487 -0.316 0.000 1.641 218 N HN 1.114 nan 8.380 nan 0.000 0.511 219 A N 2.185 124.914 122.820 -0.152 0.000 2.569 219 A HA 0.543 4.863 4.320 0.000 0.000 0.282 219 A C 0.613 178.137 177.584 -0.100 0.000 1.165 219 A CA -0.239 51.717 52.037 -0.134 0.000 0.747 219 A CB 0.962 19.855 19.000 -0.178 0.000 1.215 219 A HN 0.793 nan 8.150 nan 0.000 0.431 220 K N 1.198 121.560 120.400 -0.064 0.000 2.152 220 K HA -0.108 4.212 4.320 0.000 0.000 0.206 220 K C 0.887 177.467 176.600 -0.033 0.000 1.048 220 K CA 2.158 58.425 56.287 -0.033 0.000 0.933 220 K CB -0.426 32.070 32.500 -0.007 0.000 0.721 220 K HN 0.804 nan 8.250 nan 0.000 0.447 221 E N -0.130 120.046 120.200 -0.040 0.000 2.499 221 E HA 0.127 4.477 4.350 0.000 0.000 0.199 221 E C 1.229 177.789 176.600 -0.066 0.000 1.016 221 E CA -0.119 56.259 56.400 -0.036 0.000 0.933 221 E CB 0.498 30.192 29.700 -0.010 0.000 1.050 221 E HN 0.190 nan 8.360 nan 0.000 0.462 222 V N 2.459 122.310 119.914 -0.105 0.000 2.511 222 V HA -0.318 3.802 4.120 0.000 0.000 0.257 222 V C 2.268 178.271 176.094 -0.151 0.000 1.088 222 V CA 2.279 64.479 62.300 -0.166 0.000 1.098 222 V CB -0.146 31.555 31.823 -0.205 0.000 0.674 222 V HN 0.449 nan 8.190 nan 0.000 0.470 223 Q N -0.398 119.343 119.800 -0.098 0.000 2.424 223 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 223 Q C 0.741 176.705 176.000 -0.061 0.000 0.933 223 Q CA 0.524 56.279 55.803 -0.080 0.000 0.929 223 Q CB -0.040 28.668 28.738 -0.049 0.000 1.037 223 Q HN 0.531 nan 8.270 nan 0.000 0.511 224 K N 2.566 122.935 120.400 -0.053 0.000 2.159 224 K HA 0.162 4.482 4.320 0.000 0.000 0.266 224 K C -0.671 175.911 176.600 -0.031 0.000 0.975 224 K CA -0.569 55.699 56.287 -0.032 0.000 0.865 224 K CB 1.106 33.596 32.500 -0.018 0.000 1.087 224 K HN 0.137 nan 8.250 nan 0.000 0.446 225 D N 1.686 122.073 120.400 -0.021 0.000 2.363 225 D HA -0.087 4.553 4.640 0.000 0.000 0.240 225 D C 1.016 177.320 176.300 0.006 0.000 1.236 225 D CA -0.437 53.557 54.000 -0.010 0.000 0.927 225 D CB 0.590 41.387 40.800 -0.006 0.000 1.150 225 D HN 0.259 nan 8.370 nan 0.000 0.458 226 L N 0.440 121.676 121.223 0.022 0.000 2.079 226 L HA -0.090 4.250 4.340 0.000 0.000 0.210 226 L C 2.053 178.934 176.870 0.018 0.000 1.081 226 L CA 1.500 56.367 54.840 0.044 0.000 0.752 226 L CB -0.551 41.547 42.059 0.065 0.000 0.896 226 L HN 0.626 nan 8.230 nan 0.000 0.433 227 L N -0.530 120.696 121.223 0.004 0.000 2.201 227 L HA -0.159 4.181 4.340 0.000 0.000 0.212 227 L C 1.124 177.985 176.870 -0.015 0.000 1.105 227 L CA 1.246 56.080 54.840 -0.011 0.000 0.775 227 L CB -0.328 41.726 42.059 -0.007 0.000 0.913 227 L HN 0.518 nan 8.230 nan 0.000 0.440 228 N N -0.961 117.734 118.700 -0.008 0.000 2.214 228 N HA 0.049 4.789 4.740 0.000 0.000 0.214 228 N C -0.037 175.471 175.510 -0.003 0.000 1.132 228 N CA 0.044 53.089 53.050 -0.008 0.000 0.856 228 N CB 0.547 39.030 38.487 -0.007 0.000 1.020 228 N HN 0.112 nan 8.380 nan 0.000 0.509 229 T N 1.567 116.124 114.554 0.005 0.000 2.814 229 T HA 0.130 4.480 4.350 0.000 0.000 0.297 229 T C 1.020 175.727 174.700 0.012 0.000 0.956 229 T CA -0.282 61.834 62.100 0.027 0.000 1.123 229 T CB 0.995 69.911 68.868 0.080 0.000 0.902 229 T HN 0.206 nan 8.240 nan 0.000 0.528 230 S N 3.493 119.206 115.700 0.021 0.000 2.634 230 S HA 0.262 4.732 4.470 0.000 0.000 0.261 230 S C 1.414 176.034 174.600 0.033 0.000 1.271 230 S CA -0.845 57.362 58.200 0.012 0.000 0.985 230 S CB 0.951 64.160 63.200 0.015 0.000 0.968 230 S HN 0.754 nan 8.310 nan 0.000 0.568 231 R N 0.604 121.112 120.500 0.013 0.000 2.075 231 R HA -0.058 4.282 4.340 0.000 0.000 0.232 231 R C 2.665 179.016 176.300 0.085 0.000 1.126 231 R CA 1.743 57.861 56.100 0.030 0.000 0.963 231 R CB -1.049 29.253 30.300 0.004 0.000 0.858 231 R HN 0.815 nan 8.270 nan 0.000 0.435 232 K N -0.041 120.393 120.400 0.057 0.000 2.025 232 K HA -0.026 4.294 4.320 0.000 0.000 0.207 232 K C 2.157 178.795 176.600 0.063 0.000 1.049 232 K CA 1.536 57.855 56.287 0.053 0.000 0.933 232 K CB -1.710 30.811 32.500 0.034 0.000 0.714 232 K HN 0.532 nan 8.250 nan 0.000 0.438 233 G N -0.839 107.999 108.800 0.063 0.000 2.442 233 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 233 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 233 G C 1.694 176.639 174.900 0.076 0.000 1.141 233 G CA 1.172 46.304 45.100 0.053 0.000 0.763 233 G HN 0.649 nan 8.290 nan 0.000 0.554 234 Y N 0.840 121.129 120.300 -0.019 0.000 2.145 234 Y HA -0.020 4.530 4.550 0.000 0.000 0.286 234 Y C 2.599 178.492 175.900 -0.011 0.000 1.145 234 Y CA 1.414 59.504 58.100 -0.017 0.000 1.148 234 Y CB -0.051 38.402 38.460 -0.011 0.000 0.981 234 Y HN 0.107 nan 8.280 nan 0.000 0.507 235 L N -0.334 120.970 121.223 0.135 0.000 2.156 235 L HA -0.131 4.209 4.340 0.000 0.000 0.208 235 L C 2.051 178.912 176.870 -0.016 0.000 1.095 235 L CA 1.530 56.398 54.840 0.048 0.000 0.770 235 L CB -0.571 41.540 42.059 0.087 0.000 0.914 235 L HN 0.246 nan 8.230 nan 0.000 0.439 236 D N 0.421 120.818 120.400 -0.006 0.000 2.097 236 D HA -0.211 4.429 4.640 0.000 0.000 0.195 236 D C 2.220 178.484 176.300 -0.060 0.000 0.989 236 D CA 1.414 55.400 54.000 -0.023 0.000 0.827 236 D CB 0.163 40.958 40.800 -0.009 0.000 0.966 236 D HN 0.236 nan 8.370 nan 0.000 0.456 237 A N 0.444 123.210 122.820 -0.091 0.000 1.883 237 A HA -0.142 4.178 4.320 0.000 0.000 0.217 237 A C 2.282 179.786 177.584 -0.134 0.000 1.186 237 A CA 1.106 53.062 52.037 -0.134 0.000 0.624 237 A CB -0.883 18.005 19.000 -0.186 0.000 0.822 237 A HN 0.387 nan 8.150 nan 0.000 0.444 238 L N -0.254 120.866 121.223 -0.173 0.000 2.141 238 L HA -0.111 4.229 4.340 0.000 0.000 0.209 238 L C 2.830 179.694 176.870 -0.010 0.000 1.094 238 L CA 2.124 56.891 54.840 -0.122 0.000 0.763 238 L CB -1.145 40.816 42.059 -0.164 0.000 0.908 238 L HN 0.574 nan 8.230 nan 0.000 0.437 239 S N -0.145 115.551 115.700 -0.006 0.000 2.345 239 S HA -0.166 4.304 4.470 0.000 0.000 0.220 239 S C 1.932 176.578 174.600 0.076 0.000 1.031 239 S CA 1.215 59.443 58.200 0.047 0.000 0.996 239 S CB 0.156 63.355 63.200 -0.001 0.000 0.882 239 S HN 0.392 nan 8.310 nan 0.000 0.445 240 K N 0.412 120.815 120.400 0.004 0.000 2.186 240 K HA 0.172 4.492 4.320 0.000 0.000 0.202 240 K C 2.173 178.791 176.600 0.029 0.000 1.052 240 K CA 1.246 57.522 56.287 -0.019 0.000 0.965 240 K CB -0.055 32.381 32.500 -0.106 0.000 0.746 240 K HN 0.249 nan 8.250 nan 0.000 0.457 241 S N -0.153 115.561 115.700 0.023 0.000 2.486 241 S HA 0.080 4.550 4.470 0.000 0.000 0.220 241 S C 1.518 176.163 174.600 0.075 0.000 1.011 241 S CA 0.415 58.650 58.200 0.059 0.000 0.921 241 S CB 0.419 63.616 63.200 -0.005 0.000 0.785 241 S HN 0.124 nan 8.310 nan 0.000 0.517 242 S N -0.322 115.406 115.700 0.047 0.000 3.148 242 S HA 0.205 4.675 4.470 0.000 0.000 0.246 242 S C 1.340 175.953 174.600 0.021 0.000 1.041 242 S CA -0.311 57.889 58.200 0.001 0.000 0.813 242 S CB -0.703 62.497 63.200 -0.001 0.000 0.813 242 S HN 0.430 nan 8.310 nan 0.000 0.546 243 Y N 4.089 124.388 120.300 -0.001 0.000 2.256 243 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 243 Y C 2.557 178.494 175.900 0.061 0.000 1.155 243 Y CA 1.492 59.607 58.100 0.025 0.000 1.203 243 Y CB -0.537 37.941 38.460 0.030 0.000 0.980 243 Y HN 0.408 nan 8.280 nan 0.000 0.530 244 S N 0.011 115.785 115.700 0.123 0.000 2.387 244 S HA -0.275 4.195 4.470 0.000 0.000 0.230 244 S C 2.086 176.718 174.600 0.053 0.000 1.035 244 S CA 1.552 59.838 58.200 0.144 0.000 1.014 244 S CB -1.100 62.267 63.200 0.277 0.000 0.836 244 S HN 0.605 nan 8.310 nan 0.000 0.466 245 L N 0.999 122.159 121.223 -0.105 0.000 2.027 245 L HA -0.015 4.325 4.340 0.000 0.000 0.206 245 L C 2.475 179.244 176.870 -0.168 0.000 1.074 245 L CA 1.786 56.501 54.840 -0.208 0.000 0.745 245 L CB -0.524 41.302 42.059 -0.388 0.000 0.898 245 L HN 0.389 nan 8.230 nan 0.000 0.433 246 I N -0.916 119.481 120.570 -0.288 0.000 2.179 246 I HA -0.312 3.858 4.170 0.000 0.000 0.242 246 I C 2.817 178.773 176.117 -0.268 0.000 1.088 246 I CA 1.403 62.523 61.300 -0.301 0.000 1.357 246 I CB -0.446 37.291 38.000 -0.440 0.000 1.051 246 I HN 0.264 nan 8.210 nan 0.000 0.409 247 S N 1.181 116.654 115.700 -0.379 0.000 2.353 247 S HA -0.180 4.290 4.470 0.000 0.000 0.222 247 S C 2.159 176.882 174.600 0.205 0.000 1.035 247 S CA 1.312 59.487 58.200 -0.042 0.000 1.025 247 S CB -0.411 62.867 63.200 0.130 0.000 0.902 247 S HN 0.339 nan 8.310 nan 0.000 0.440 248 L N 0.734 122.078 121.223 0.202 0.000 2.051 248 L HA -0.232 4.108 4.340 0.000 0.000 0.214 248 L C 2.679 179.675 176.870 0.210 0.000 1.076 248 L CA 1.819 56.796 54.840 0.229 0.000 0.758 248 L CB -0.633 41.482 42.059 0.093 0.000 0.890 248 L HN 0.527 nan 8.230 nan 0.000 0.433 249 C N -1.055 118.299 119.300 0.090 0.000 2.466 249 C HA -0.147 4.313 4.460 0.000 0.000 0.278 249 C C 2.768 177.802 174.990 0.074 0.000 1.288 249 C CA 0.605 59.670 59.018 0.078 0.000 1.722 249 C CB -0.653 27.102 27.740 0.024 0.000 2.017 249 C HN 0.458 nan 8.230 nan 0.000 0.488 250 K N -0.378 120.021 120.400 -0.001 0.000 2.147 250 K HA -0.142 4.178 4.320 0.000 0.000 0.205 250 K C 1.581 178.043 176.600 -0.230 0.000 1.049 250 K CA 1.671 57.864 56.287 -0.156 0.000 0.936 250 K CB -0.197 32.130 32.500 -0.287 0.000 0.722 250 K HN 0.632 nan 8.250 nan 0.000 0.446 251 Y N -1.387 119.008 120.300 0.158 0.000 2.436 251 Y HA 0.035 4.585 4.550 0.000 0.000 0.288 251 Y C 1.554 177.466 175.900 0.019 0.000 1.112 251 Y CA 0.432 58.593 58.100 0.102 0.000 1.220 251 Y CB 0.217 38.768 38.460 0.151 0.000 1.073 251 Y HN -0.041 nan 8.280 nan 0.000 0.552 252 F N -0.997 119.016 119.950 0.104 0.000 2.664 252 F HA -0.087 4.440 4.527 0.000 0.000 0.296 252 F C 2.175 177.939 175.800 -0.061 0.000 1.125 252 F CA 0.312 58.333 58.000 0.036 0.000 1.444 252 F CB -0.121 38.927 39.000 0.080 0.000 1.114 252 F HN -0.097 nan 8.300 nan 0.000 0.576 253 V N -1.697 118.228 119.914 0.018 0.000 2.392 253 V HA -0.288 3.832 4.120 0.000 0.000 0.249 253 V C 2.097 178.036 176.094 -0.259 0.000 1.059 253 V CA 2.022 64.206 62.300 -0.194 0.000 1.051 253 V CB -0.893 30.673 31.823 -0.430 0.000 0.658 253 V HN 0.309 nan 8.190 nan 0.000 0.455 254 N N 1.749 120.313 118.700 -0.227 0.000 2.137 254 N HA -0.134 4.606 4.740 0.000 0.000 0.190 254 N C 1.600 176.937 175.510 -0.287 0.000 1.017 254 N CA 2.459 55.363 53.050 -0.243 0.000 0.859 254 N CB -0.346 38.016 38.487 -0.209 0.000 1.002 254 N HN 0.894 nan 8.380 nan 0.000 0.428 255 I N -3.228 117.177 120.570 -0.275 0.000 3.914 255 I HA 0.314 4.484 4.170 0.000 0.000 0.333 255 I C 0.057 176.122 176.117 -0.086 0.000 1.449 255 I CA -0.180 60.951 61.300 -0.281 0.000 1.135 255 I CB 0.068 37.868 38.000 -0.333 0.000 1.073 255 I HN -0.189 nan 8.210 nan 0.000 0.401 256 M N 1.180 120.735 119.600 -0.075 0.000 2.644 256 M HA 0.499 4.979 4.480 0.000 0.000 0.316 256 M C -0.285 175.998 176.300 -0.027 0.000 1.200 256 M CA -0.555 54.735 55.300 -0.017 0.000 0.944 256 M CB 2.112 34.717 32.600 0.007 0.000 1.691 256 M HN -0.009 nan 8.290 nan 0.000 0.471 257 K N 1.184 121.585 120.400 0.001 0.000 2.126 257 K HA 0.435 4.755 4.320 0.000 0.000 0.257 257 K C -2.504 174.099 176.600 0.005 0.000 1.007 257 K CA -1.583 54.706 56.287 0.004 0.000 0.928 257 K CB -0.026 32.481 32.500 0.013 0.000 1.013 257 K HN 0.234 nan 8.250 nan 0.000 0.473 258 P HA -0.008 nan 4.420 nan 0.000 0.269 258 P C -0.889 176.421 177.300 0.018 0.000 1.215 258 P CA 0.153 63.269 63.100 0.028 0.000 0.780 258 P CB 0.530 32.251 31.700 0.034 0.000 0.898 259 Q N -1.959 117.852 119.800 0.019 0.000 2.493 259 Q HA -0.127 4.213 4.340 0.000 0.000 0.260 259 Q C -0.275 175.722 176.000 -0.004 0.000 0.873 259 Q CA 0.349 56.154 55.803 0.004 0.000 1.150 259 Q CB -2.289 26.447 28.738 -0.003 0.000 1.393 259 Q HN 0.418 nan 8.270 nan 0.000 0.607 260 S N 0.013 115.716 115.700 0.005 0.000 2.593 260 S HA 0.446 4.916 4.470 0.000 0.000 0.269 260 S C 0.080 174.677 174.600 -0.005 0.000 1.334 260 S CA -0.153 58.049 58.200 0.003 0.000 1.015 260 S CB 1.729 64.938 63.200 0.015 0.000 0.912 260 S HN 0.333 nan 8.310 nan 0.000 0.541 261 S N 0.528 116.219 115.700 -0.013 0.000 2.568 261 S HA 0.770 5.240 4.470 0.000 0.000 0.293 261 S C -1.166 173.425 174.600 -0.015 0.000 1.089 261 S CA -0.772 57.413 58.200 -0.024 0.000 0.945 261 S CB 0.355 63.522 63.200 -0.055 0.000 1.077 261 S HN 0.541 nan 8.310 nan 0.000 0.485 262 I N 4.607 125.166 120.570 -0.018 0.000 2.619 262 I HA 0.558 4.728 4.170 0.000 0.000 0.292 262 I C -0.407 175.693 176.117 -0.028 0.000 1.100 262 I CA -0.804 60.485 61.300 -0.019 0.000 1.043 262 I CB 1.911 39.905 38.000 -0.010 0.000 1.239 262 I HN 0.700 nan 8.210 nan 0.000 0.420 263 I N 1.830 122.382 120.570 -0.031 0.000 3.206 263 I HA 0.905 5.075 4.170 0.000 0.000 0.313 263 I C -0.493 175.611 176.117 -0.022 0.000 1.103 263 I CA -0.504 60.776 61.300 -0.033 0.000 0.985 263 I CB 2.394 40.374 38.000 -0.034 0.000 1.240 263 I HN 0.658 nan 8.210 nan 0.000 0.464 264 S N 2.015 117.699 115.700 -0.027 0.000 2.671 264 S HA 0.767 5.237 4.470 0.000 0.000 0.277 264 S C -1.175 173.416 174.600 -0.015 0.000 1.165 264 S CA -0.926 57.283 58.200 0.015 0.000 0.822 264 S CB 1.819 64.977 63.200 -0.070 0.000 1.150 264 S HN 0.690 nan 8.310 nan 0.000 0.479 265 L N 0.956 122.191 121.223 0.019 0.000 2.346 265 L HA 0.817 5.157 4.340 0.000 0.000 0.274 265 L C 0.147 177.013 176.870 -0.006 0.000 1.007 265 L CA -0.300 54.515 54.840 -0.042 0.000 0.818 265 L CB 2.203 44.222 42.059 -0.067 0.000 1.284 265 L HN 0.953 nan 8.230 nan 0.000 0.424 266 T N 0.264 114.795 114.554 -0.037 0.000 2.831 266 T HA 0.588 4.938 4.350 0.000 0.000 0.287 266 T C -1.883 172.871 174.700 0.089 0.000 1.070 266 T CA -0.330 61.782 62.100 0.020 0.000 1.010 266 T CB 1.443 70.293 68.868 -0.030 0.000 1.264 266 T HN 0.383 nan 8.240 nan 0.000 0.532 267 Y N 0.222 120.495 120.300 -0.044 0.000 2.477 267 Y HA 0.435 4.985 4.550 0.000 0.000 0.347 267 Y C 0.998 176.882 175.900 -0.026 0.000 0.981 267 Y CA -0.930 57.132 58.100 -0.063 0.000 1.033 267 Y CB 1.529 39.911 38.460 -0.130 0.000 1.245 267 Y HN 0.940 nan 8.280 nan 0.000 0.455 268 H N 3.581 122.232 119.070 -0.698 0.000 2.501 268 H HA -0.185 4.371 4.556 0.000 0.000 0.296 268 H C 1.783 176.848 175.328 -0.438 0.000 1.115 268 H CA 2.041 57.799 56.048 -0.482 0.000 1.242 268 H CB 0.018 29.540 29.762 -0.401 0.000 1.363 268 H HN 0.738 nan 8.280 nan 0.000 0.537 269 A N -0.428 122.022 122.820 -0.617 0.000 2.186 269 A HA -0.164 4.156 4.320 0.000 0.000 0.219 269 A C 2.489 180.004 177.584 -0.114 0.000 1.159 269 A CA 1.544 53.420 52.037 -0.269 0.000 0.680 269 A CB -0.710 18.160 19.000 -0.216 0.000 0.787 269 A HN 0.627 nan 8.150 nan 0.000 0.467 270 S N -1.731 113.905 115.700 -0.107 0.000 2.470 270 S HA -0.044 4.426 4.470 0.000 0.000 0.225 270 S C 1.636 176.184 174.600 -0.087 0.000 1.006 270 S CA 0.859 59.039 58.200 -0.033 0.000 0.934 270 S CB -0.020 63.182 63.200 0.004 0.000 0.778 270 S HN 0.550 nan 8.310 nan 0.000 0.517 271 Q N 0.399 120.070 119.800 -0.216 0.000 2.423 271 Q HA 0.401 4.741 4.340 0.000 0.000 0.231 271 Q C -0.176 175.665 176.000 -0.264 0.000 0.894 271 Q CA 0.733 56.396 55.803 -0.234 0.000 0.938 271 Q CB 0.389 28.967 28.738 -0.266 0.000 1.079 271 Q HN 0.407 nan 8.270 nan 0.000 0.552 272 K N 0.629 120.811 120.400 -0.363 0.000 2.502 272 K HA 0.388 4.708 4.320 0.000 0.000 0.257 272 K C -0.726 175.795 176.600 -0.131 0.000 0.938 272 K CA -0.788 55.365 56.287 -0.223 0.000 0.819 272 K CB 2.836 35.199 32.500 -0.229 0.000 1.333 272 K HN -0.220 nan 8.250 nan 0.000 0.434 273 V N 1.994 121.885 119.914 -0.039 0.000 2.485 273 V HA 0.056 4.176 4.120 0.000 0.000 0.287 273 V C 0.224 176.347 176.094 0.047 0.000 1.022 273 V CA -0.412 61.897 62.300 0.014 0.000 1.067 273 V CB 0.470 32.311 31.823 0.031 0.000 0.967 273 V HN 0.361 nan 8.190 nan 0.000 0.479 274 V N 8.310 128.277 119.914 0.087 0.000 2.275 274 V HA 0.226 4.346 4.120 0.000 0.000 0.272 274 V C -1.099 175.093 176.094 0.163 0.000 1.028 274 V CA -1.116 61.286 62.300 0.170 0.000 0.810 274 V CB 1.084 33.062 31.823 0.259 0.000 1.043 274 V HN 0.712 nan 8.190 nan 0.000 0.453 275 P HA -0.207 nan 4.420 nan 0.000 0.218 275 P C 1.616 178.940 177.300 0.040 0.000 1.165 275 P CA 1.913 65.059 63.100 0.078 0.000 0.922 275 P CB 0.161 31.901 31.700 0.066 0.000 0.794 276 G N -3.247 105.561 108.800 0.014 0.000 2.848 276 G HA2 -0.166 3.794 3.960 0.000 0.000 0.208 276 G HA3 -0.166 3.794 3.960 0.000 0.000 0.208 276 G C 0.069 174.768 174.900 -0.334 0.000 1.152 276 G CA -0.118 44.875 45.100 -0.178 0.000 0.789 276 G HN 0.263 nan 8.290 nan 0.000 0.531 277 Y N 2.402 122.503 120.300 -0.332 0.000 2.736 277 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 277 Y C 1.104 176.924 175.900 -0.134 0.000 1.301 277 Y CA -0.888 57.042 58.100 -0.283 0.000 1.676 277 Y CB -0.219 38.193 38.460 -0.080 0.000 1.725 277 Y HN 0.058 nan 8.280 nan 0.000 0.466 278 G N 0.497 109.175 108.800 -0.202 0.000 2.574 278 G HA2 0.410 4.370 3.960 0.000 0.000 0.248 278 G HA3 0.410 4.370 3.960 0.000 0.000 0.248 278 G C 0.869 175.678 174.900 -0.151 0.000 1.422 278 G CA -0.433 44.596 45.100 -0.118 0.000 1.051 278 G HN 0.922 nan 8.290 nan 0.000 0.560 279 G N -1.863 106.894 108.800 -0.073 0.000 2.200 279 G HA2 0.189 4.149 3.960 0.000 0.000 0.267 279 G HA3 0.189 4.149 3.960 0.000 0.000 0.267 279 G C 1.484 176.362 174.900 -0.036 0.000 0.993 279 G CA 1.393 46.464 45.100 -0.049 0.000 0.701 279 G HN 2.490 nan 8.290 nan 0.000 0.524 280 G N -1.738 107.056 108.800 -0.009 0.000 2.147 280 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 280 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 280 G C 1.129 175.942 174.900 -0.146 0.000 1.005 280 G CA 1.154 46.233 45.100 -0.034 0.000 0.713 280 G HN 0.571 nan 8.290 nan 0.000 0.515 281 M N 1.296 120.785 119.600 -0.185 0.000 2.159 281 M HA -0.085 4.395 4.480 0.000 0.000 0.263 281 M C 2.891 179.266 176.300 0.126 0.000 1.063 281 M CA 2.229 57.409 55.300 -0.200 0.000 1.110 281 M CB -1.458 30.727 32.600 -0.692 0.000 1.374 281 M HN 0.786 nan 8.290 nan 0.000 0.411 282 S N 0.080 115.937 115.700 0.262 0.000 2.368 282 S HA -0.179 4.291 4.470 0.000 0.000 0.226 282 S C 2.061 176.746 174.600 0.142 0.000 1.044 282 S CA 2.077 60.462 58.200 0.308 0.000 1.062 282 S CB -0.954 62.396 63.200 0.250 0.000 0.931 282 S HN 0.463 nan 8.310 nan 0.000 0.440 283 S N 2.799 118.539 115.700 0.067 0.000 2.368 283 S HA 0.063 4.533 4.470 0.000 0.000 0.225 283 S C 2.374 176.950 174.600 -0.041 0.000 1.030 283 S CA 1.071 59.279 58.200 0.012 0.000 0.999 283 S CB -1.006 62.147 63.200 -0.078 0.000 0.844 283 S HN 0.811 nan 8.310 nan 0.000 0.459 284 A N 2.351 125.125 122.820 -0.077 0.000 1.858 284 A HA -0.115 4.205 4.320 0.000 0.000 0.216 284 A C 2.094 179.683 177.584 0.010 0.000 1.190 284 A CA 1.284 53.283 52.037 -0.063 0.000 0.617 284 A CB -0.421 18.531 19.000 -0.079 0.000 0.827 284 A HN 0.225 nan 8.150 nan 0.000 0.443 285 K N 0.113 120.559 120.400 0.075 0.000 2.103 285 K HA -0.074 4.246 4.320 0.000 0.000 0.207 285 K C 2.222 178.850 176.600 0.047 0.000 1.048 285 K CA 1.305 57.647 56.287 0.092 0.000 0.930 285 K CB -0.965 31.645 32.500 0.184 0.000 0.716 285 K HN 0.471 nan 8.250 nan 0.000 0.444 286 A N 1.492 124.339 122.820 0.046 0.000 1.873 286 A HA -0.175 4.145 4.320 0.000 0.000 0.218 286 A C 2.431 180.025 177.584 0.018 0.000 1.193 286 A CA 2.551 54.606 52.037 0.029 0.000 0.629 286 A CB -0.715 18.307 19.000 0.037 0.000 0.826 286 A HN 0.327 nan 8.150 nan 0.000 0.447 287 A N -1.014 121.813 122.820 0.013 0.000 1.968 287 A HA 0.116 4.436 4.320 0.000 0.000 0.217 287 A C 2.107 179.689 177.584 -0.004 0.000 1.169 287 A CA 1.492 53.535 52.037 0.010 0.000 0.638 287 A CB -0.562 18.445 19.000 0.011 0.000 0.812 287 A HN 0.699 nan 8.150 nan 0.000 0.446 288 L N 0.470 121.684 121.223 -0.016 0.000 1.989 288 L HA -0.209 4.131 4.340 0.000 0.000 0.211 288 L C 2.174 179.020 176.870 -0.040 0.000 1.071 288 L CA 2.658 57.469 54.840 -0.047 0.000 0.749 288 L CB -0.739 41.285 42.059 -0.059 0.000 0.890 288 L HN 0.537 nan 8.230 nan 0.000 0.431 289 E N -1.082 119.105 120.200 -0.022 0.000 2.085 289 E HA -0.245 4.106 4.350 0.000 0.000 0.194 289 E C 2.274 178.869 176.600 -0.008 0.000 0.994 289 E CA 1.451 57.841 56.400 -0.017 0.000 0.801 289 E CB -0.322 29.375 29.700 -0.005 0.000 0.743 289 E HN 0.562 nan 8.360 nan 0.000 0.453 290 S N 0.494 116.193 115.700 -0.002 0.000 2.383 290 S HA -0.159 4.311 4.470 0.000 0.000 0.227 290 S C 1.489 176.091 174.600 0.002 0.000 1.026 290 S CA 1.296 59.497 58.200 0.002 0.000 0.981 290 S CB -0.186 63.018 63.200 0.008 0.000 0.818 290 S HN 0.173 nan 8.310 nan 0.000 0.472 291 D N 0.797 121.197 120.400 -0.000 0.000 2.144 291 D HA -0.053 4.587 4.640 0.000 0.000 0.199 291 D C 2.008 178.308 176.300 -0.000 0.000 0.984 291 D CA 1.358 55.361 54.000 0.004 0.000 0.834 291 D CB -0.914 39.880 40.800 -0.010 0.000 0.955 291 D HN 0.401 nan 8.370 nan 0.000 0.465 292 T N 1.218 115.761 114.554 -0.018 0.000 2.665 292 T HA -0.179 4.171 4.350 0.000 0.000 0.268 292 T C 2.017 176.719 174.700 0.003 0.000 1.035 292 T CA 1.171 63.261 62.100 -0.016 0.000 1.151 292 T CB -0.108 68.743 68.868 -0.029 0.000 0.862 292 T HN 0.188 nan 8.240 nan 0.000 0.438 293 R N 0.192 120.694 120.500 0.003 0.000 2.091 293 R HA -0.045 4.295 4.340 0.000 0.000 0.238 293 R C 2.530 178.835 176.300 0.009 0.000 1.136 293 R CA 1.079 57.182 56.100 0.005 0.000 0.959 293 R CB -0.654 29.644 30.300 -0.004 0.000 0.856 293 R HN 0.255 nan 8.270 nan 0.000 0.437 294 V N 1.289 121.208 119.914 0.009 0.000 2.323 294 V HA -0.181 3.939 4.120 0.000 0.000 0.244 294 V C 2.252 178.384 176.094 0.064 0.000 1.041 294 V CA 1.504 63.809 62.300 0.008 0.000 1.025 294 V CB -0.364 31.483 31.823 0.040 0.000 0.656 294 V HN 0.256 nan 8.190 nan 0.000 0.451 295 L N 0.296 121.579 121.223 0.099 0.000 2.083 295 L HA -0.158 4.182 4.340 0.000 0.000 0.209 295 L C 2.757 179.683 176.870 0.094 0.000 1.083 295 L CA 1.445 56.364 54.840 0.132 0.000 0.752 295 L CB -0.876 41.228 42.059 0.076 0.000 0.899 295 L HN 0.356 nan 8.230 nan 0.000 0.433 296 A N -0.242 122.611 122.820 0.055 0.000 1.917 296 A HA -0.319 4.002 4.320 0.000 0.000 0.219 296 A C 2.216 179.820 177.584 0.033 0.000 1.182 296 A CA 2.123 54.183 52.037 0.039 0.000 0.633 296 A CB -0.959 18.060 19.000 0.031 0.000 0.819 296 A HN 0.540 nan 8.150 nan 0.000 0.448 297 Y N -0.033 120.198 120.300 -0.115 0.000 2.133 297 Y HA -0.227 4.323 4.550 0.000 0.000 0.287 297 Y C 2.576 178.377 175.900 -0.166 0.000 1.134 297 Y CA 2.191 60.182 58.100 -0.181 0.000 1.133 297 Y CB -0.393 37.896 38.460 -0.286 0.000 0.987 297 Y HN 0.471 nan 8.280 nan 0.000 0.502 298 H N 0.220 119.289 119.070 -0.002 0.000 2.299 298 H HA -0.111 4.445 4.556 0.000 0.000 0.302 298 H C 2.424 177.663 175.328 -0.149 0.000 1.078 298 H CA 1.948 57.924 56.048 -0.120 0.000 1.323 298 H CB -0.697 29.091 29.762 0.044 0.000 1.381 298 H HN 0.381 nan 8.280 nan 0.000 0.498 299 L N 0.206 121.492 121.223 0.106 0.000 2.265 299 L HA -0.078 4.262 4.340 0.000 0.000 0.215 299 L C 2.635 179.530 176.870 0.042 0.000 1.117 299 L CA 0.881 55.806 54.840 0.143 0.000 0.782 299 L CB -0.493 41.660 42.059 0.157 0.000 0.914 299 L HN 0.299 nan 8.230 nan 0.000 0.441 300 G N -0.601 108.168 108.800 -0.052 0.000 2.404 300 G HA2 -0.133 3.827 3.960 0.000 0.000 0.213 300 G HA3 -0.133 3.827 3.960 0.000 0.000 0.213 300 G C 1.756 176.570 174.900 -0.142 0.000 1.189 300 G CA -0.044 45.009 45.100 -0.078 0.000 0.796 300 G HN 0.117 nan 8.290 nan 0.000 0.532 301 R N 0.313 120.655 120.500 -0.265 0.000 2.093 301 R HA -0.018 4.322 4.340 0.000 0.000 0.224 301 R C 2.392 178.526 176.300 -0.276 0.000 1.101 301 R CA 1.368 57.293 56.100 -0.292 0.000 0.979 301 R CB -1.032 28.989 30.300 -0.465 0.000 0.877 301 R HN 0.489 nan 8.270 nan 0.000 0.441 302 N N -0.332 118.146 118.700 -0.370 0.000 2.392 302 N HA -0.043 4.697 4.740 0.000 0.000 0.177 302 N C 0.962 176.008 175.510 -0.772 0.000 1.066 302 N CA 0.496 53.192 53.050 -0.591 0.000 0.895 302 N CB 0.029 38.070 38.487 -0.745 0.000 0.988 302 N HN 0.330 nan 8.380 nan 0.000 0.457 303 Y N -2.288 117.987 120.300 -0.041 0.000 2.729 303 Y HA 0.365 4.915 4.550 0.000 0.000 0.266 303 Y C 0.750 176.633 175.900 -0.027 0.000 1.064 303 Y CA -0.776 57.307 58.100 -0.028 0.000 1.251 303 Y CB 0.528 38.978 38.460 -0.017 0.000 1.379 303 Y HN 0.099 nan 8.280 nan 0.000 0.569 304 N N 1.685 120.425 118.700 0.067 0.000 2.754 304 N HA -0.185 4.555 4.740 0.000 0.000 0.248 304 N C -0.901 174.640 175.510 0.052 0.000 1.093 304 N CA 0.692 53.763 53.050 0.035 0.000 0.699 304 N CB -1.082 37.418 38.487 0.023 0.000 1.016 304 N HN 0.449 nan 8.380 nan 0.000 0.552 305 I N 1.187 121.805 120.570 0.080 0.000 2.441 305 I HA 0.337 4.507 4.170 0.000 0.000 0.295 305 I C 0.879 177.019 176.117 0.038 0.000 0.994 305 I CA -0.689 60.648 61.300 0.062 0.000 1.144 305 I CB 1.608 39.661 38.000 0.089 0.000 1.314 305 I HN -0.116 nan 8.210 nan 0.000 0.445 306 R N 5.480 125.987 120.500 0.012 0.000 2.549 306 R HA 0.748 5.088 4.340 0.000 0.000 0.267 306 R C -0.779 175.522 176.300 0.001 0.000 1.045 306 R CA -0.826 55.274 56.100 -0.000 0.000 1.115 306 R CB 2.089 32.376 30.300 -0.022 0.000 1.121 306 R HN 0.551 nan 8.270 nan 0.000 0.543 307 I N 0.812 121.381 120.570 -0.001 0.000 2.692 307 I HA 0.346 4.516 4.170 0.000 0.000 0.293 307 I C -1.614 174.496 176.117 -0.012 0.000 1.200 307 I CA -0.599 60.697 61.300 -0.007 0.000 1.036 307 I CB 1.977 39.978 38.000 0.000 0.000 1.258 307 I HN 0.671 nan 8.210 nan 0.000 0.421 308 N N 3.326 122.013 118.700 -0.021 0.000 2.647 308 N HA 0.462 5.202 4.740 0.000 0.000 0.266 308 N C -1.495 173.995 175.510 -0.034 0.000 1.373 308 N CA -0.488 52.550 53.050 -0.020 0.000 0.807 308 N CB 2.457 40.939 38.487 -0.009 0.000 1.513 308 N HN 0.498 nan 8.380 nan 0.000 0.505 309 T N 0.180 114.709 114.554 -0.041 0.000 2.900 309 T HA 0.669 5.019 4.350 0.000 0.000 0.295 309 T C -0.991 173.657 174.700 -0.087 0.000 1.044 309 T CA -0.510 61.552 62.100 -0.064 0.000 0.995 309 T CB 0.720 69.545 68.868 -0.072 0.000 1.072 309 T HN 0.287 nan 8.240 nan 0.000 0.473 310 I N 2.999 123.502 120.570 -0.111 0.000 2.377 310 I HA 0.369 4.540 4.170 0.000 0.000 0.293 310 I C 0.266 176.251 176.117 -0.221 0.000 0.987 310 I CA -0.681 60.528 61.300 -0.151 0.000 1.185 310 I CB 2.008 39.927 38.000 -0.135 0.000 1.341 310 I HN 0.510 nan 8.210 nan 0.000 0.455 311 S N 5.914 121.410 115.700 -0.340 0.000 2.695 311 S HA 0.571 5.041 4.470 0.000 0.000 0.275 311 S C 0.027 174.463 174.600 -0.273 0.000 1.203 311 S CA -0.618 57.323 58.200 -0.432 0.000 1.061 311 S CB -0.059 62.527 63.200 -1.024 0.000 1.152 311 S HN 0.640 nan 8.310 nan 0.000 0.495 312 A N 3.656 126.374 122.820 -0.171 0.000 2.388 312 A HA 0.699 5.019 4.320 0.000 0.000 0.257 312 A C 1.011 178.663 177.584 0.114 0.000 1.095 312 A CA -0.150 51.806 52.037 -0.135 0.000 0.791 312 A CB 0.126 18.822 19.000 -0.507 0.000 1.029 312 A HN 0.834 nan 8.150 nan 0.000 0.489 313 G N 0.898 109.792 108.800 0.157 0.000 2.570 313 G HA2 0.498 4.458 3.960 0.000 0.000 0.276 313 G HA3 0.498 4.458 3.960 0.000 0.000 0.276 313 G C -2.560 172.504 174.900 0.273 0.000 1.346 313 G CA -0.948 44.295 45.100 0.237 0.000 1.034 313 G HN 0.607 nan 8.290 nan 0.000 0.512 314 P HA 0.455 nan 4.420 nan 0.000 0.282 314 P C -1.062 176.299 177.300 0.102 0.000 1.249 314 P CA -0.492 62.682 63.100 0.123 0.000 0.806 314 P CB 1.596 33.313 31.700 0.028 0.000 0.984 315 L N 1.561 122.812 121.223 0.046 0.000 2.505 315 L HA 0.398 4.739 4.340 0.000 0.000 0.266 315 L C -0.195 176.622 176.870 -0.088 0.000 0.954 315 L CA -0.777 54.019 54.840 -0.074 0.000 0.852 315 L CB 1.894 43.756 42.059 -0.329 0.000 1.282 315 L HN 0.212 nan 8.230 nan 0.000 0.403 316 K N 3.279 123.633 120.400 -0.077 0.000 2.095 316 K HA 0.318 4.638 4.320 0.000 0.000 0.258 316 K C -0.180 176.376 176.600 -0.072 0.000 1.120 316 K CA 0.184 56.437 56.287 -0.055 0.000 1.026 316 K CB -0.043 32.433 32.500 -0.040 0.000 1.256 316 K HN 0.750 nan 8.250 nan 0.000 0.360 317 S N 1.743 117.403 115.700 -0.067 0.000 2.747 317 S HA 0.469 4.939 4.470 0.000 0.000 0.300 317 S C 1.544 176.125 174.600 -0.032 0.000 1.121 317 S CA -0.388 57.768 58.200 -0.073 0.000 0.995 317 S CB 1.632 64.777 63.200 -0.092 0.000 1.113 317 S HN 0.606 nan 8.310 nan 0.000 0.547 318 R N 0.561 121.043 120.500 -0.030 0.000 2.115 318 R HA -0.023 4.317 4.340 0.000 0.000 0.239 318 R C 2.733 179.036 176.300 0.004 0.000 1.133 318 R CA 2.791 58.887 56.100 -0.006 0.000 0.935 318 R CB -2.128 nan 30.300 nan 0.000 0.853 318 R HN 1.271 nan 8.270 nan 0.000 0.433 319 A N 0.478 123.295 122.820 -0.005 0.000 1.933 319 A HA 0.241 4.561 4.320 0.000 0.000 0.218 319 A C 2.841 180.438 177.584 0.022 0.000 1.175 319 A CA 2.081 54.115 52.037 -0.006 0.000 0.628 319 A CB -0.872 18.112 19.000 -0.025 0.000 0.814 319 A HN 1.158 nan 8.150 nan 0.000 0.444 320 A N -0.693 122.152 122.820 0.041 0.000 1.940 320 A HA -0.111 4.209 4.320 0.000 0.000 0.219 320 A C 2.184 179.839 177.584 0.118 0.000 1.176 320 A CA 2.239 54.333 52.037 0.096 0.000 0.631 320 A CB -1.205 17.833 19.000 0.063 0.000 0.814 320 A HN 0.463 nan 8.150 nan 0.000 0.446 321 T N -0.089 114.506 114.554 0.068 0.000 3.085 321 T HA 0.243 4.593 4.350 0.000 0.000 0.263 321 T C 1.870 176.607 174.700 0.061 0.000 1.127 321 T CA 0.823 62.963 62.100 0.067 0.000 1.103 321 T CB -0.112 68.779 68.868 0.039 0.000 0.921 321 T HN 0.556 nan 8.240 nan 0.000 0.510 322 A N 1.294 124.141 122.820 0.045 0.000 2.014 322 A HA 0.236 4.556 4.320 0.000 0.000 0.218 322 A C 1.067 178.659 177.584 0.013 0.000 1.163 322 A CA 0.240 52.290 52.037 0.022 0.000 0.652 322 A CB -0.497 18.504 19.000 0.001 0.000 0.808 322 A HN 0.541 nan 8.150 nan 0.000 0.449 323 I N -0.052 120.536 120.570 0.030 0.000 2.696 323 I HA 0.375 4.545 4.170 0.000 0.000 0.284 323 I C 0.749 176.897 176.117 0.052 0.000 1.129 323 I CA 0.319 61.616 61.300 -0.005 0.000 1.410 323 I CB 0.303 38.279 38.000 -0.040 0.000 1.399 323 I HN 0.431 nan 8.210 nan 0.000 0.579 368 F N 2.844 122.837 119.950 0.073 0.000 2.111 368 F HA -0.092 4.435 4.527 0.000 0.000 0.300 368 F C 1.872 177.762 175.800 0.149 0.000 1.088 368 F CA 1.514 59.577 58.000 0.105 0.000 1.243 368 F CB -0.345 38.702 39.000 0.078 0.000 0.996 368 F HN 0.273 nan 8.300 nan 0.000 0.483 369 I N 0.481 120.923 120.570 -0.214 0.000 2.676 369 I HA -0.193 3.977 4.170 0.000 0.000 0.259 369 I C 1.545 177.560 176.117 -0.171 0.000 1.194 369 I CA 1.347 62.454 61.300 -0.322 0.000 1.473 369 I CB -0.974 37.003 38.000 -0.039 0.000 1.096 369 I HN 0.258 nan 8.210 nan 0.000 0.443 370 D N -0.467 119.901 120.400 -0.053 0.000 2.162 370 D HA -0.210 4.430 4.640 0.000 0.000 0.203 370 D C 1.878 178.195 176.300 0.029 0.000 0.967 370 D CA 0.930 54.929 54.000 -0.000 0.000 0.840 370 D CB -0.109 40.716 40.800 0.042 0.000 0.972 370 D HN 0.353 nan 8.370 nan 0.000 0.482 371 Y N 2.068 122.316 120.300 -0.088 0.000 2.163 371 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 371 Y C 2.307 178.177 175.900 -0.050 0.000 1.136 371 Y CA 1.567 59.644 58.100 -0.039 0.000 1.147 371 Y CB -0.349 38.094 38.460 -0.028 0.000 0.987 371 Y HN -0.084 nan 8.280 nan 0.000 0.509 372 A N 0.429 123.131 122.820 -0.198 0.000 1.940 372 A HA -0.178 4.142 4.320 0.000 0.000 0.219 372 A C 2.309 179.829 177.584 -0.107 0.000 1.176 372 A CA 2.040 53.935 52.037 -0.237 0.000 0.631 372 A CB -1.107 17.651 19.000 -0.402 0.000 0.814 372 A HN 0.599 nan 8.150 nan 0.000 0.446 373 I N -0.636 119.876 120.570 -0.097 0.000 2.233 373 I HA -0.157 4.013 4.170 0.000 0.000 0.243 373 I C 3.096 179.187 176.117 -0.042 0.000 1.093 373 I CA 1.366 62.639 61.300 -0.045 0.000 1.380 373 I CB -0.506 37.469 38.000 -0.041 0.000 1.067 373 I HN 0.527 nan 8.210 nan 0.000 0.413 374 E N 0.350 120.514 120.200 -0.059 0.000 2.077 374 E HA -0.320 4.030 4.350 0.000 0.000 0.193 374 E C 1.973 178.518 176.600 -0.092 0.000 0.989 374 E CA 1.503 57.862 56.400 -0.068 0.000 0.800 374 E CB -1.280 28.396 29.700 -0.041 0.000 0.746 374 E HN 0.628 nan 8.360 nan 0.000 0.452 375 Y N 0.817 120.967 120.300 -0.250 0.000 2.145 375 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 375 Y C 3.033 178.905 175.900 -0.048 0.000 1.145 375 Y CA 2.189 60.188 58.100 -0.169 0.000 1.148 375 Y CB -0.343 37.917 38.460 -0.334 0.000 0.981 375 Y HN 0.286 nan 8.280 nan 0.000 0.507 376 S N 0.015 115.788 115.700 0.121 0.000 2.353 376 S HA -0.250 4.220 4.470 0.000 0.000 0.222 376 S C 1.786 176.367 174.600 -0.030 0.000 1.035 376 S CA 1.928 60.176 58.200 0.080 0.000 1.025 376 S CB -0.414 62.837 63.200 0.085 0.000 0.902 376 S HN 0.656 nan 8.310 nan 0.000 0.440 377 E N 0.280 120.442 120.200 -0.065 0.000 2.338 377 E HA -0.099 4.251 4.350 0.000 0.000 0.197 377 E C 2.063 178.555 176.600 -0.179 0.000 1.007 377 E CA 0.627 56.970 56.400 -0.094 0.000 0.849 377 E CB -0.012 29.642 29.700 -0.077 0.000 0.774 377 E HN 0.459 nan 8.360 nan 0.000 0.506 378 K N -0.164 120.049 120.400 -0.311 0.000 2.202 378 K HA -0.001 4.319 4.320 0.000 0.000 0.201 378 K C 0.938 177.133 176.600 -0.675 0.000 1.051 378 K CA 0.608 56.555 56.287 -0.565 0.000 0.977 378 K CB 0.351 32.350 32.500 -0.836 0.000 0.792 378 K HN 0.141 nan 8.250 nan 0.000 0.469 379 Y N -0.126 120.005 120.300 -0.282 0.000 2.445 379 Y HA 0.358 4.908 4.550 0.000 0.000 0.247 379 Y C 0.480 176.290 175.900 -0.150 0.000 1.129 379 Y CA -0.662 57.273 58.100 -0.274 0.000 1.251 379 Y CB 0.843 39.003 38.460 -0.500 0.000 1.176 379 Y HN -0.044 nan 8.280 nan 0.000 0.522 380 A N 1.783 124.604 122.820 0.002 0.000 2.445 380 A HA 0.165 4.485 4.320 0.000 0.000 0.242 380 A C -1.362 176.221 177.584 -0.003 0.000 1.075 380 A CA -1.119 50.926 52.037 0.014 0.000 0.777 380 A CB -0.015 18.993 19.000 0.014 0.000 1.013 380 A HN 0.072 nan 8.150 nan 0.000 0.493 381 P HA -0.074 nan 4.420 nan 0.000 0.219 381 P C -0.084 177.208 177.300 -0.014 0.000 1.146 381 P CA 1.235 64.332 63.100 -0.006 0.000 0.808 381 P CB -0.034 31.661 31.700 -0.008 0.000 0.779 382 L N -0.697 120.518 121.223 -0.013 0.000 2.298 382 L HA 0.532 4.872 4.340 0.000 0.000 0.284 382 L C 0.991 177.847 176.870 -0.023 0.000 1.013 382 L CA -0.881 53.950 54.840 -0.016 0.000 0.824 382 L CB 1.377 43.431 42.059 -0.009 0.000 1.221 382 L HN -0.286 nan 8.230 nan 0.000 0.418 383 R N 4.023 124.503 120.500 -0.033 0.000 3.171 383 R HA 0.440 4.780 4.340 0.000 0.000 0.241 383 R C -0.222 176.056 176.300 -0.037 0.000 1.421 383 R CA -0.502 55.569 56.100 -0.048 0.000 1.444 383 R CB -0.077 30.181 30.300 -0.071 0.000 1.247 383 R HN 0.768 nan 8.270 nan 0.000 0.636 384 Q N -1.351 118.434 119.800 -0.025 0.000 2.565 384 Q HA 0.714 5.054 4.340 0.000 0.000 0.294 384 Q C -0.716 175.279 176.000 -0.008 0.000 1.005 384 Q CA -0.909 54.884 55.803 -0.016 0.000 0.771 384 Q CB 1.202 29.935 28.738 -0.008 0.000 1.486 384 Q HN 0.316 nan 8.270 nan 0.000 0.422 385 K N 1.100 121.498 120.400 -0.004 0.000 2.339 385 K HA 0.350 4.670 4.320 0.000 0.000 0.286 385 K C -0.545 176.067 176.600 0.020 0.000 1.050 385 K CA -0.464 55.825 56.287 0.003 0.000 0.956 385 K CB 0.166 32.666 32.500 -0.000 0.000 0.990 385 K HN 0.504 nan 8.250 nan 0.000 0.475 386 L N 2.901 124.144 121.223 0.035 0.000 2.380 386 L HA 0.481 4.821 4.340 0.000 0.000 0.273 386 L C -0.393 176.515 176.870 0.063 0.000 1.138 386 L CA -0.389 54.489 54.840 0.064 0.000 0.832 386 L CB 0.424 42.541 42.059 0.097 0.000 1.124 386 L HN 0.676 nan 8.230 nan 0.000 0.454 387 L N 3.836 125.106 121.223 0.079 0.000 2.342 387 L HA 0.434 4.774 4.340 0.000 0.000 0.271 387 L C 1.403 178.345 176.870 0.119 0.000 1.008 387 L CA -0.270 54.610 54.840 0.065 0.000 0.818 387 L CB 1.799 43.889 42.059 0.053 0.000 1.296 387 L HN 0.795 nan 8.230 nan 0.000 0.427 388 S N -0.722 115.009 115.700 0.052 0.000 2.402 388 S HA -0.223 4.247 4.470 0.000 0.000 0.233 388 S C 1.610 176.330 174.600 0.200 0.000 1.030 388 S CA 1.882 60.154 58.200 0.120 0.000 1.003 388 S CB -0.719 62.474 63.200 -0.012 0.000 0.813 388 S HN 0.907 nan 8.310 nan 0.000 0.477 389 T N -1.409 113.218 114.554 0.121 0.000 3.055 389 T HA 0.015 4.365 4.350 0.000 0.000 0.265 389 T C 1.193 175.946 174.700 0.087 0.000 1.111 389 T CA 0.882 63.037 62.100 0.093 0.000 1.118 389 T CB -0.442 68.465 68.868 0.065 0.000 0.909 389 T HN 0.284 nan 8.240 nan 0.000 0.501 390 D N 1.966 122.427 120.400 0.102 0.000 2.081 390 D HA -0.032 4.608 4.640 0.000 0.000 0.194 390 D C 1.976 178.323 176.300 0.079 0.000 0.986 390 D CA 0.871 54.920 54.000 0.083 0.000 0.837 390 D CB -0.501 40.352 40.800 0.088 0.000 0.985 390 D HN 0.310 nan 8.370 nan 0.000 0.448 391 I N 1.438 122.075 120.570 0.110 0.000 2.185 391 I HA -0.209 3.961 4.170 0.000 0.000 0.246 391 I C 2.525 178.671 176.117 0.048 0.000 1.088 391 I CA 1.547 62.869 61.300 0.037 0.000 1.347 391 I CB -1.045 36.915 38.000 -0.067 0.000 1.041 391 I HN 0.056 nan 8.210 nan 0.000 0.415 392 G N -0.058 108.796 108.800 0.090 0.000 2.491 392 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 392 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 392 G C 1.784 176.712 174.900 0.047 0.000 1.180 392 G CA 1.556 46.693 45.100 0.062 0.000 0.774 392 G HN 0.536 nan 8.290 nan 0.000 0.562 393 S N 0.231 115.962 115.700 0.050 0.000 2.382 393 S HA -0.092 4.378 4.470 0.000 0.000 0.228 393 S C 2.305 176.956 174.600 0.084 0.000 1.027 393 S CA 1.428 59.661 58.200 0.055 0.000 0.991 393 S CB -0.540 62.684 63.200 0.040 0.000 0.823 393 S HN 0.147 nan 8.310 nan 0.000 0.469 394 V N 3.046 123.002 119.914 0.070 0.000 2.255 394 V HA -0.175 3.945 4.120 0.000 0.000 0.247 394 V C 3.190 179.363 176.094 0.132 0.000 1.051 394 V CA 1.775 64.137 62.300 0.103 0.000 1.018 394 V CB -1.686 30.168 31.823 0.052 0.000 0.641 394 V HN 0.662 nan 8.190 nan 0.000 0.445 395 A N -0.549 122.309 122.820 0.062 0.000 1.917 395 A HA -0.305 4.015 4.320 0.000 0.000 0.219 395 A C 2.567 180.173 177.584 0.036 0.000 1.182 395 A CA 2.607 54.663 52.037 0.033 0.000 0.633 395 A CB -0.893 18.110 19.000 0.006 0.000 0.819 395 A HN 0.502 nan 8.150 nan 0.000 0.448 396 S N -1.787 113.946 115.700 0.056 0.000 2.368 396 S HA -0.132 4.338 4.470 0.000 0.000 0.224 396 S C 1.746 176.383 174.600 0.062 0.000 1.029 396 S CA 1.499 59.725 58.200 0.044 0.000 0.988 396 S CB -0.493 62.736 63.200 0.047 0.000 0.838 396 S HN 0.658 nan 8.310 nan 0.000 0.462 397 F N 1.920 121.864 119.950 -0.010 0.000 2.186 397 F HA 0.120 4.647 4.527 0.000 0.000 0.299 397 F C 1.738 177.534 175.800 -0.008 0.000 1.090 397 F CA 1.205 59.201 58.000 -0.007 0.000 1.307 397 F CB -0.336 38.660 39.000 -0.005 0.000 1.019 397 F HN 0.166 nan 8.300 nan 0.000 0.489 398 L N 0.024 121.202 121.223 -0.075 0.000 2.191 398 L HA -0.167 4.173 4.340 0.000 0.000 0.212 398 L C 1.941 178.690 176.870 -0.201 0.000 1.103 398 L CA 0.904 55.640 54.840 -0.173 0.000 0.769 398 L CB -0.454 41.609 42.059 0.008 0.000 0.908 398 L HN 0.271 nan 8.230 nan 0.000 0.438 399 L N -1.113 120.025 121.223 -0.141 0.000 2.592 399 L HA 0.077 4.417 4.340 0.000 0.000 0.227 399 L C 1.149 177.947 176.870 -0.121 0.000 1.127 399 L CA -0.266 54.511 54.840 -0.104 0.000 0.884 399 L CB 0.081 42.106 42.059 -0.056 0.000 1.065 399 L HN 0.236 nan 8.230 nan 0.000 0.457 400 S N -1.638 113.947 115.700 -0.191 0.000 2.718 400 S HA 0.472 4.942 4.470 0.000 0.000 0.300 400 S C 1.304 175.793 174.600 -0.186 0.000 1.117 400 S CA -0.187 57.919 58.200 -0.157 0.000 1.002 400 S CB 1.596 64.716 63.200 -0.133 0.000 1.092 400 S HN 0.121 nan 8.310 nan 0.000 0.542 401 R N 0.132 120.563 120.500 -0.116 0.000 2.249 401 R HA 0.011 4.351 4.340 0.000 0.000 0.230 401 R C 1.638 177.866 176.300 -0.119 0.000 1.121 401 R CA 2.015 58.058 56.100 -0.095 0.000 0.997 401 R CB -1.767 28.504 30.300 -0.049 0.000 0.867 401 R HN 0.828 nan 8.270 nan 0.000 0.465 402 E N 0.546 120.646 120.200 -0.167 0.000 2.409 402 E HA -0.059 4.291 4.350 0.000 0.000 0.198 402 E C 1.205 177.663 176.600 -0.237 0.000 1.024 402 E CA 1.365 57.697 56.400 -0.113 0.000 0.861 402 E CB 0.174 29.884 29.700 0.016 0.000 0.788 402 E HN 0.725 nan 8.360 nan 0.000 0.521 403 S N -1.226 114.178 115.700 -0.493 0.000 2.741 403 S HA 0.192 4.662 4.470 0.000 0.000 0.247 403 S C 1.377 175.867 174.600 -0.182 0.000 1.050 403 S CA -0.513 57.425 58.200 -0.437 0.000 1.025 403 S CB 0.312 62.990 63.200 -0.869 0.000 0.897 403 S HN 0.163 nan 8.310 nan 0.000 0.508 404 R N 1.496 121.924 120.500 -0.120 0.000 2.153 404 R HA -0.174 4.166 4.340 0.000 0.000 0.252 404 R C 1.655 177.934 176.300 -0.035 0.000 1.158 404 R CA 1.939 58.000 56.100 -0.066 0.000 0.975 404 R CB -0.664 29.611 30.300 -0.041 0.000 0.871 404 R HN 0.554 nan 8.270 nan 0.000 0.450 405 A N 0.139 122.950 122.820 -0.015 0.000 2.275 405 A HA 0.258 4.578 4.320 0.000 0.000 0.212 405 A C 0.619 178.210 177.584 0.012 0.000 1.201 405 A CA -0.198 51.842 52.037 0.005 0.000 0.843 405 A CB 0.221 19.233 19.000 0.020 0.000 0.873 405 A HN 0.225 nan 8.150 nan 0.000 0.492 406 I N 0.035 120.607 120.570 0.004 0.000 2.336 406 I HA 0.434 4.604 4.170 0.000 0.000 0.292 406 I C 0.128 176.245 176.117 -0.001 0.000 0.991 406 I CA -0.086 61.224 61.300 0.017 0.000 1.227 406 I CB 1.990 40.019 38.000 0.049 0.000 1.366 406 I HN 0.051 nan 8.210 nan 0.000 0.466 407 T N 3.207 117.766 114.554 0.008 0.000 2.853 407 T HA 0.547 4.897 4.350 0.000 0.000 0.311 407 T C 0.363 175.070 174.700 0.012 0.000 1.307 407 T CA 0.204 62.306 62.100 0.005 0.000 1.019 407 T CB 1.488 70.356 68.868 0.001 0.000 1.264 407 T HN 0.968 nan 8.240 nan 0.000 0.497 408 G N 2.264 111.070 108.800 0.010 0.000 2.153 408 G HA2 -0.170 3.790 3.960 0.000 0.000 0.252 408 G HA3 -0.170 3.790 3.960 0.000 0.000 0.252 408 G C -0.061 174.846 174.900 0.012 0.000 0.994 408 G CA 0.347 45.454 45.100 0.012 0.000 0.698 408 G HN 0.730 nan 8.290 nan 0.000 0.521 409 Q N 0.165 119.974 119.800 0.014 0.000 2.226 409 Q HA 0.599 4.939 4.340 0.000 0.000 0.256 409 Q C 0.007 176.014 176.000 0.012 0.000 0.962 409 Q CA -0.103 55.714 55.803 0.023 0.000 0.887 409 Q CB 1.477 30.237 28.738 0.037 0.000 1.282 409 Q HN 0.227 nan 8.270 nan 0.000 0.449 410 T N 2.289 116.858 114.554 0.025 0.000 2.749 410 T HA 0.502 4.852 4.350 0.000 0.000 0.287 410 T C -0.019 174.706 174.700 0.042 0.000 0.970 410 T CA -0.472 61.625 62.100 -0.004 0.000 0.980 410 T CB 0.446 69.320 68.868 0.010 0.000 0.924 410 T HN 0.224 nan 8.240 nan 0.000 0.456 411 I N 3.399 123.956 120.570 -0.021 0.000 2.406 411 I HA 0.340 4.511 4.170 0.000 0.000 0.290 411 I C -0.532 175.566 176.117 -0.031 0.000 0.999 411 I CA -1.570 59.758 61.300 0.047 0.000 1.124 411 I CB 1.190 39.213 38.000 0.039 0.000 1.289 411 I HN 0.654 nan 8.210 nan 0.000 0.441 412 Y N 4.836 125.118 120.300 -0.030 0.000 2.313 412 Y HA 0.404 4.954 4.550 0.000 0.000 0.332 412 Y C 0.474 176.348 175.900 -0.042 0.000 1.071 412 Y CA -0.408 57.663 58.100 -0.048 0.000 1.169 412 Y CB 1.460 39.873 38.460 -0.078 0.000 1.192 412 Y HN 0.213 nan 8.280 nan 0.000 0.487 413 V N 3.918 123.856 119.914 0.039 0.000 2.315 413 V HA 0.197 4.317 4.120 0.000 0.000 0.265 413 V C -0.771 175.350 176.094 0.045 0.000 1.019 413 V CA -0.569 61.746 62.300 0.025 0.000 0.824 413 V CB 0.551 32.359 31.823 -0.026 0.000 1.072 413 V HN 0.919 nan 8.190 nan 0.000 0.448 414 D N 0.969 121.415 120.400 0.076 0.000 2.704 414 D HA 0.068 4.708 4.640 0.000 0.000 0.291 414 D C 0.451 176.790 176.300 0.066 0.000 1.610 414 D CA -0.442 53.611 54.000 0.088 0.000 0.807 414 D CB -0.337 40.536 40.800 0.121 0.000 1.233 414 D HN 0.214 nan 8.370 nan 0.000 0.445 415 N N 0.760 119.488 118.700 0.047 0.000 2.708 415 N HA -0.162 4.578 4.740 0.000 0.000 0.251 415 N C 1.287 176.805 175.510 0.013 0.000 1.123 415 N CA 1.772 54.838 53.050 0.026 0.000 0.739 415 N CB -1.469 37.032 38.487 0.025 0.000 1.113 415 N HN 0.834 nan 8.380 nan 0.000 0.561 416 G N -1.267 107.537 108.800 0.007 0.000 2.176 416 G HA2 -0.378 3.582 3.960 0.000 0.000 0.253 416 G HA3 -0.378 3.582 3.960 0.000 0.000 0.253 416 G C 0.903 175.782 174.900 -0.036 0.000 0.979 416 G CA 0.567 45.653 45.100 -0.024 0.000 0.641 416 G HN 0.419 nan 8.290 nan 0.000 0.530 417 L N 2.247 123.466 121.223 -0.006 0.000 2.064 417 L HA -0.177 4.163 4.340 0.000 0.000 0.216 417 L C 2.597 179.426 176.870 -0.068 0.000 1.077 417 L CA 3.415 58.260 54.840 0.008 0.000 0.766 417 L CB -0.829 41.269 42.059 0.064 0.000 0.890 417 L HN 0.773 nan 8.230 nan 0.000 0.435 418 N N -0.202 118.370 118.700 -0.213 0.000 2.364 418 N HA -0.223 4.517 4.740 0.000 0.000 0.183 418 N C 1.853 177.199 175.510 -0.274 0.000 1.022 418 N CA 1.661 54.439 53.050 -0.453 0.000 0.883 418 N CB -0.919 36.984 38.487 -0.973 0.000 0.965 418 N HN 0.693 nan 8.380 nan 0.000 0.438 419 I N -3.079 117.379 120.570 -0.186 0.000 2.830 419 I HA 0.064 4.234 4.170 0.000 0.000 0.263 419 I C 0.179 176.280 176.117 -0.026 0.000 1.230 419 I CA 0.126 61.358 61.300 -0.113 0.000 1.480 419 I CB -0.157 37.785 38.000 -0.096 0.000 1.095 419 I HN 0.013 nan 8.210 nan 0.000 0.455 420 M N 0.504 120.113 119.600 0.015 0.000 2.242 420 M HA 0.189 4.669 4.480 0.000 0.000 0.344 420 M C 0.332 176.742 176.300 0.184 0.000 1.140 420 M CA 0.149 55.498 55.300 0.081 0.000 1.160 420 M CB 1.102 33.745 32.600 0.073 0.000 1.491 420 M HN 0.228 nan 8.290 nan 0.000 0.459 421 F N 1.287 121.232 119.950 -0.009 0.000 2.480 421 F HA 0.357 4.884 4.527 0.000 0.000 0.258 421 F C -0.028 175.767 175.800 -0.008 0.000 0.941 421 F CA -0.334 57.665 58.000 -0.002 0.000 1.085 421 F CB 0.588 39.584 39.000 -0.008 0.000 1.222 421 F HN 0.284 nan 8.300 nan 0.000 0.724 422 L N 3.539 124.633 121.223 -0.216 0.000 2.281 422 L HA 0.304 4.644 4.340 0.000 0.000 0.285 422 L C -2.197 174.563 176.870 -0.183 0.000 1.074 422 L CA -2.057 52.595 54.840 -0.313 0.000 0.817 422 L CB 0.329 42.199 42.059 -0.315 0.000 1.168 422 L HN 0.128 nan 8.230 nan 0.000 0.434 423 P HA 0.051 nan 4.420 nan 0.000 0.267 423 P C -0.809 176.336 177.300 -0.258 0.000 1.209 423 P CA -0.357 62.480 63.100 -0.439 0.000 0.763 423 P CB 0.479 31.611 31.700 -0.947 0.000 0.816 424 D N 0.000 120.344 120.400 -0.094 0.000 6.856 424 D HA 0.000 4.640 4.640 0.000 0.000 0.175 424 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 424 D CB 0.000 40.818 40.800 0.030 0.000 0.688 424 D HN 0.000 nan 8.370 nan 0.000 0.683