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 3fo8_1_D DATA FIRST_RESID 87 DATA SEQUENCE DTAKNSSPIA GNIEYTISTP GSNYAVGDKI TVKYVSDDIE TEGKITEVDA DATA SEQUENCE DGKIKKINIP TAKIIAKAKE VGEYPTLGSN WTAEISSSSS GLAAVITLGK DATA SEQUENCE IITDSGILLA EIENAEAAMT AVDFQANLKK YGIPGVVALY PGELGDKIEI DATA SEQUENCE EIVSKADYAK GASALLPIYP GGGTRASTAK AVFGYGPQTD SQYAIIVRRN DATA SEQUENCE DAIVQSVVLS TKRGGKDIYD SNIYIDDFFA KGGSEYIFAT AQNWPEGFSG DATA SEQUENCE ILTLSGGLSS NAEVTAGDLM EAWD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 87 D C 0.000 176.296 176.300 -0.007 0.000 2.045 87 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 87 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 88 T N 0.774 115.323 114.554 -0.008 0.000 2.792 88 T HA 0.805 5.155 4.350 -0.000 0.000 0.280 88 T C -0.224 174.469 174.700 -0.010 0.000 0.990 88 T CA -0.186 61.907 62.100 -0.011 0.000 0.960 88 T CB 1.463 70.323 68.868 -0.013 0.000 0.939 88 T HN 0.525 nan 8.240 nan 0.000 0.439 89 A N 3.861 126.673 122.820 -0.013 0.000 2.354 89 A HA 0.721 5.041 4.320 -0.000 0.000 0.269 89 A C -0.055 177.517 177.584 -0.020 0.000 1.109 89 A CA -0.476 51.553 52.037 -0.012 0.000 0.800 89 A CB 0.360 19.353 19.000 -0.012 0.000 1.045 89 A HN 0.583 nan 8.150 nan 0.000 0.489 90 K N 1.709 122.100 120.400 -0.016 0.000 2.523 90 K HA 0.338 4.658 4.320 -0.000 0.000 0.257 90 K C -1.584 175.005 176.600 -0.018 0.000 0.932 90 K CA -0.728 55.543 56.287 -0.025 0.000 0.812 90 K CB 1.776 34.266 32.500 -0.017 0.000 1.326 90 K HN 0.705 nan 8.250 nan 0.000 0.433 91 N N 0.086 118.762 118.700 -0.040 0.000 2.479 91 N HA 0.248 4.988 4.740 -0.000 0.000 0.285 91 N C -0.724 174.780 175.510 -0.010 0.000 1.075 91 N CA -0.167 52.866 53.050 -0.028 0.000 0.967 91 N CB 0.983 39.426 38.487 -0.073 0.000 1.137 91 N HN 0.319 nan 8.380 nan 0.000 0.472 92 S N 0.602 116.311 115.700 0.015 0.000 2.552 92 S HA 0.301 4.771 4.470 -0.000 0.000 0.289 92 S C 0.376 174.995 174.600 0.032 0.000 1.304 92 S CA -0.401 57.815 58.200 0.027 0.000 1.063 92 S CB 0.010 63.234 63.200 0.040 0.000 0.848 92 S HN 0.671 nan 8.310 nan 0.000 0.499 93 S N 2.019 117.744 115.700 0.042 0.000 2.685 93 S HA 0.639 5.109 4.470 -0.000 0.000 0.282 93 S C -2.947 171.673 174.600 0.032 0.000 1.159 93 S CA -1.477 56.765 58.200 0.071 0.000 0.833 93 S CB 1.576 64.873 63.200 0.161 0.000 1.151 93 S HN 0.310 nan 8.310 nan 0.000 0.485 94 P HA 0.362 nan 4.420 nan 0.000 0.249 94 P C 0.930 178.176 177.300 -0.091 0.000 1.229 94 P CA 0.105 63.178 63.100 -0.045 0.000 0.788 94 P CB -0.155 31.485 31.700 -0.100 0.000 1.072 95 I N -0.582 119.938 120.570 -0.083 0.000 2.339 95 I HA -0.029 4.141 4.170 -0.000 0.000 0.245 95 I C 1.295 177.300 176.117 -0.187 0.000 1.096 95 I CA 0.105 61.305 61.300 -0.167 0.000 1.408 95 I CB -0.729 37.215 38.000 -0.093 0.000 1.092 95 I HN -0.139 nan 8.210 nan 0.000 0.423 96 A N 0.827 123.595 122.820 -0.087 0.000 2.531 96 A HA 0.367 4.687 4.320 -0.000 0.000 0.236 96 A C 1.311 178.847 177.584 -0.079 0.000 1.062 96 A CA 0.788 52.781 52.037 -0.073 0.000 0.760 96 A CB -0.369 18.616 19.000 -0.024 0.000 0.995 96 A HN 0.748 nan 8.150 nan 0.000 0.501 97 G N 2.003 110.760 108.800 -0.072 0.000 2.232 97 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 97 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 97 G C 0.225 175.073 174.900 -0.086 0.000 0.996 97 G CA 0.319 45.393 45.100 -0.043 0.000 0.626 97 G HN 0.921 nan 8.290 nan 0.000 0.509 98 N N -0.086 118.492 118.700 -0.203 0.000 2.424 98 N HA 0.594 5.334 4.740 -0.000 0.000 0.257 98 N C -0.075 175.341 175.510 -0.156 0.000 1.250 98 N CA -0.050 52.834 53.050 -0.276 0.000 0.946 98 N CB 1.343 39.322 38.487 -0.846 0.000 1.175 98 N HN 0.377 nan 8.380 nan 0.000 0.477 99 I N 0.392 120.956 120.570 -0.011 0.000 2.359 99 I HA 0.153 4.323 4.170 -0.000 0.000 0.294 99 I C -0.268 175.978 176.117 0.215 0.000 0.987 99 I CA -0.566 60.767 61.300 0.054 0.000 1.225 99 I CB 0.657 38.684 38.000 0.046 0.000 1.366 99 I HN 0.495 nan 8.210 nan 0.000 0.466 100 E N 6.999 127.275 120.200 0.126 0.000 2.413 100 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 100 E C -1.562 175.151 176.600 0.188 0.000 1.015 100 E CA 0.438 56.923 56.400 0.142 0.000 0.916 100 E CB 0.649 30.371 29.700 0.036 0.000 0.947 100 E HN 0.508 nan 8.360 nan 0.000 0.440 101 Y N -1.478 118.861 120.300 0.065 0.000 2.562 101 Y HA 0.590 5.140 4.550 -0.000 0.000 0.345 101 Y C -0.956 174.932 175.900 -0.020 0.000 1.045 101 Y CA -1.076 57.033 58.100 0.014 0.000 1.028 101 Y CB 1.547 40.011 38.460 0.007 0.000 1.297 101 Y HN 0.174 nan 8.280 nan 0.000 0.463 102 T N 4.449 119.093 114.554 0.150 0.000 2.881 102 T HA 0.410 4.760 4.350 -0.000 0.000 0.290 102 T C -0.684 174.100 174.700 0.140 0.000 1.000 102 T CA -0.632 61.507 62.100 0.066 0.000 0.978 102 T CB 1.187 70.062 68.868 0.011 0.000 0.997 102 T HN 0.564 nan 8.240 nan 0.000 0.443 103 I N 3.559 124.202 120.570 0.122 0.000 2.227 103 I HA 0.144 4.314 4.170 -0.000 0.000 0.297 103 I C 1.524 177.660 176.117 0.031 0.000 1.173 103 I CA 0.174 61.516 61.300 0.070 0.000 1.356 103 I CB -0.465 37.568 38.000 0.054 0.000 1.485 103 I HN 0.650 nan 8.210 nan 0.000 0.604 104 S N 3.525 119.242 115.700 0.029 0.000 2.383 104 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 104 S C 0.895 175.505 174.600 0.017 0.000 1.030 104 S CA 1.295 59.508 58.200 0.021 0.000 1.002 104 S CB 0.054 63.268 63.200 0.024 0.000 0.829 104 S HN 0.696 nan 8.310 nan 0.000 0.467 105 T N 1.487 116.050 114.554 0.015 0.000 3.011 105 T HA 0.352 4.702 4.350 -0.000 0.000 0.303 105 T C -2.526 172.182 174.700 0.013 0.000 0.997 105 T CA -1.120 60.992 62.100 0.020 0.000 1.007 105 T CB 2.272 71.158 68.868 0.029 0.000 1.017 105 T HN -0.124 nan 8.240 nan 0.000 0.443 106 P HA 0.131 nan 4.420 nan 0.000 0.224 106 P C 1.151 178.495 177.300 0.073 0.000 1.157 106 P CA 0.994 64.103 63.100 0.015 0.000 0.799 106 P CB 0.006 31.723 31.700 0.030 0.000 0.809 107 G N 0.207 109.079 108.800 0.121 0.000 2.575 107 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.267 107 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.267 107 G C -0.224 174.810 174.900 0.224 0.000 1.264 107 G CA 0.196 45.430 45.100 0.223 0.000 0.935 107 G HN 0.712 nan 8.290 nan 0.000 0.568 108 S N -1.623 114.219 115.700 0.236 0.000 2.587 108 S HA 0.592 5.062 4.470 -0.000 0.000 0.269 108 S C 0.035 174.582 174.600 -0.088 0.000 1.154 108 S CA 0.438 58.701 58.200 0.104 0.000 0.824 108 S CB 1.730 64.953 63.200 0.038 0.000 1.118 108 S HN 2.229 nan 8.310 nan 0.000 0.462 109 N N -1.051 117.616 118.700 -0.054 0.000 2.800 109 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 109 N C -0.909 174.476 175.510 -0.208 0.000 1.078 109 N CA 1.245 54.217 53.050 -0.131 0.000 0.804 109 N CB -2.192 36.193 38.487 -0.170 0.000 1.135 109 N HN 0.696 nan 8.380 nan 0.000 0.565 110 Y N 0.350 120.652 120.300 0.002 0.000 2.298 110 Y HA 0.560 5.110 4.550 0.000 0.000 0.329 110 Y C 1.080 176.981 175.900 0.001 0.000 1.293 110 Y CA 0.124 58.225 58.100 0.001 0.000 1.388 110 Y CB 0.900 39.359 38.460 -0.002 0.000 1.309 110 Y HN 0.173 nan 8.280 nan 0.000 0.544 111 A N 0.549 123.473 122.820 0.174 0.000 2.435 111 A HA 0.621 4.941 4.320 -0.000 0.000 0.304 111 A C -1.251 176.382 177.584 0.081 0.000 1.064 111 A CA -0.822 51.271 52.037 0.094 0.000 0.727 111 A CB 0.741 19.774 19.000 0.056 0.000 1.284 111 A HN 0.481 nan 8.150 nan 0.000 0.415 112 V N 1.623 121.571 119.914 0.056 0.000 2.720 112 V HA 0.364 4.484 4.120 -0.000 0.000 0.307 112 V C 1.643 177.759 176.094 0.037 0.000 1.071 112 V CA 2.242 64.566 62.300 0.040 0.000 1.199 112 V CB 0.387 32.231 31.823 0.035 0.000 0.900 112 V HN 2.186 nan 8.190 nan 0.000 0.494 113 G N 3.670 112.488 108.800 0.030 0.000 2.234 113 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.235 113 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.235 113 G C -0.028 174.889 174.900 0.028 0.000 0.997 113 G CA 0.014 45.130 45.100 0.026 0.000 0.623 113 G HN 0.690 nan 8.290 nan 0.000 0.514 114 D N 1.930 122.356 120.400 0.044 0.000 2.525 114 D HA 0.325 4.965 4.640 -0.000 0.000 0.235 114 D C 0.908 177.228 176.300 0.033 0.000 1.137 114 D CA 0.611 54.645 54.000 0.057 0.000 0.868 114 D CB 0.624 41.493 40.800 0.114 0.000 1.180 114 D HN 0.413 nan 8.370 nan 0.000 0.465 115 K N 1.726 122.145 120.400 0.031 0.000 2.154 115 K HA 0.489 4.809 4.320 -0.000 0.000 0.264 115 K C 0.062 176.670 176.600 0.012 0.000 1.008 115 K CA -0.497 55.800 56.287 0.017 0.000 0.937 115 K CB 1.186 33.696 32.500 0.017 0.000 1.002 115 K HN 0.346 nan 8.250 nan 0.000 0.469 116 I N 1.182 121.753 120.570 0.000 0.000 2.498 116 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 116 I C -0.411 175.715 176.117 0.015 0.000 1.032 116 I CA -0.617 60.681 61.300 -0.004 0.000 1.073 116 I CB 2.342 40.319 38.000 -0.038 0.000 1.251 116 I HN 0.454 nan 8.210 nan 0.000 0.426 117 T N 5.230 119.801 114.554 0.027 0.000 2.797 117 T HA 0.483 4.833 4.350 -0.000 0.000 0.279 117 T C -0.350 174.391 174.700 0.068 0.000 0.991 117 T CA -0.430 61.697 62.100 0.045 0.000 0.979 117 T CB 1.849 70.743 68.868 0.042 0.000 0.943 117 T HN 0.156 nan 8.240 nan 0.000 0.444 118 V N 4.593 124.567 119.914 0.101 0.000 2.435 118 V HA 0.475 4.595 4.120 -0.000 0.000 0.290 118 V C 0.022 176.228 176.094 0.186 0.000 1.030 118 V CA -0.727 61.672 62.300 0.166 0.000 0.881 118 V CB 1.518 33.469 31.823 0.212 0.000 0.983 118 V HN 0.734 nan 8.190 nan 0.000 0.445 119 K N 3.308 123.814 120.400 0.175 0.000 2.267 119 K HA 0.565 4.885 4.320 -0.000 0.000 0.246 119 K C -1.612 175.020 176.600 0.053 0.000 0.954 119 K CA -0.867 55.481 56.287 0.101 0.000 0.824 119 K CB 2.569 35.088 32.500 0.033 0.000 1.167 119 K HN 0.628 nan 8.250 nan 0.000 0.431 120 Y N 1.367 121.511 120.300 -0.260 0.000 2.328 120 Y HA 0.171 4.721 4.550 0.000 0.000 0.333 120 Y C 0.012 175.689 175.900 -0.372 0.000 0.958 120 Y CA -0.817 56.912 58.100 -0.618 0.000 1.167 120 Y CB 0.776 38.670 38.460 -0.944 0.000 1.151 120 Y HN 0.408 nan 8.280 nan 0.000 0.470 121 V N 4.832 124.223 119.914 -0.873 0.000 5.479 121 V HA -0.383 3.737 4.120 -0.000 0.000 0.289 121 V C 0.796 176.715 176.094 -0.291 0.000 0.595 121 V CA 1.675 63.619 62.300 -0.594 0.000 0.649 121 V CB -2.663 28.739 31.823 -0.701 0.000 0.390 121 V HN 1.053 nan 8.190 nan 0.000 0.974 122 S N -2.081 113.499 115.700 -0.201 0.000 3.228 122 S HA -0.181 4.289 4.470 -0.000 0.000 0.282 122 S C 0.177 174.738 174.600 -0.064 0.000 1.286 122 S CA 1.384 59.523 58.200 -0.102 0.000 1.066 122 S CB -0.797 62.351 63.200 -0.088 0.000 1.277 122 S HN 0.924 nan 8.310 nan 0.000 0.661 123 D N 2.148 122.510 120.400 -0.064 0.000 2.217 123 D HA 0.400 5.040 4.640 -0.000 0.000 0.243 123 D C -0.326 175.984 176.300 0.016 0.000 1.054 123 D CA -0.518 53.472 54.000 -0.016 0.000 0.838 123 D CB 0.876 41.674 40.800 -0.004 0.000 1.162 123 D HN 0.033 nan 8.370 nan 0.000 0.472 124 D N 1.717 122.132 120.400 0.026 0.000 2.531 124 D HA -0.019 4.621 4.640 -0.000 0.000 0.239 124 D C 1.020 177.359 176.300 0.065 0.000 1.144 124 D CA 0.071 54.098 54.000 0.046 0.000 0.869 124 D CB 1.157 41.978 40.800 0.036 0.000 1.160 124 D HN 0.236 nan 8.370 nan 0.000 0.484 125 I N 0.885 121.517 120.570 0.102 0.000 3.443 125 I HA 0.070 4.240 4.170 -0.000 0.000 0.277 125 I C 0.598 176.780 176.117 0.108 0.000 1.169 125 I CA 0.475 61.850 61.300 0.125 0.000 1.419 125 I CB -0.263 37.876 38.000 0.231 0.000 1.331 125 I HN 0.284 nan 8.210 nan 0.000 0.458 126 E N 0.927 121.195 120.200 0.114 0.000 2.241 126 E HA 0.321 4.671 4.350 -0.000 0.000 0.263 126 E C 0.207 176.843 176.600 0.060 0.000 0.882 126 E CA -0.111 56.337 56.400 0.079 0.000 0.769 126 E CB 1.276 31.027 29.700 0.086 0.000 1.185 126 E HN 0.186 nan 8.360 nan 0.000 0.415 127 T N 0.796 115.373 114.554 0.039 0.000 3.044 127 T HA 0.219 4.569 4.350 -0.000 0.000 0.260 127 T C 0.212 174.923 174.700 0.018 0.000 1.019 127 T CA -0.302 61.816 62.100 0.029 0.000 0.921 127 T CB 0.124 69.006 68.868 0.024 0.000 1.053 127 T HN 0.288 nan 8.240 nan 0.000 0.533 128 E N 1.766 121.973 120.200 0.013 0.000 2.496 128 E HA 0.311 4.661 4.350 -0.000 0.000 0.200 128 E C 1.062 177.661 176.600 -0.001 0.000 1.016 128 E CA -0.288 56.112 56.400 0.001 0.000 0.962 128 E CB 0.349 30.043 29.700 -0.011 0.000 1.071 128 E HN 0.638 nan 8.360 nan 0.000 0.457 129 G N 1.990 110.793 108.800 0.005 0.000 2.664 129 G HA2 0.239 4.199 3.960 -0.000 0.000 0.242 129 G HA3 0.239 4.199 3.960 -0.000 0.000 0.242 129 G C 0.073 174.965 174.900 -0.013 0.000 1.225 129 G CA -0.195 44.902 45.100 -0.005 0.000 0.849 129 G HN 0.148 nan 8.290 nan 0.000 0.581 130 K N -0.773 119.612 120.400 -0.026 0.000 2.568 130 K HA 0.438 4.758 4.320 -0.000 0.000 0.273 130 K C -1.056 175.513 176.600 -0.052 0.000 0.951 130 K CA -1.040 55.232 56.287 -0.024 0.000 0.854 130 K CB 1.374 33.874 32.500 -0.000 0.000 1.424 130 K HN 0.314 nan 8.250 nan 0.000 0.427 131 I N 2.731 123.273 120.570 -0.047 0.000 2.533 131 I HA 0.008 4.178 4.170 -0.000 0.000 0.284 131 I C 1.006 177.109 176.117 -0.024 0.000 1.109 131 I CA -0.101 61.162 61.300 -0.062 0.000 1.412 131 I CB 1.212 39.187 38.000 -0.042 0.000 1.396 131 I HN 0.973 nan 8.210 nan 0.000 0.543 132 T N 0.857 115.393 114.554 -0.030 0.000 2.971 132 T HA 0.201 4.551 4.350 -0.000 0.000 0.252 132 T C 0.358 175.066 174.700 0.013 0.000 1.022 132 T CA -0.195 61.908 62.100 0.005 0.000 0.980 132 T CB 0.421 69.300 68.868 0.018 0.000 1.044 132 T HN 0.644 nan 8.240 nan 0.000 0.501 133 E N 0.865 121.066 120.200 0.001 0.000 2.321 133 E HA 0.517 4.867 4.350 -0.000 0.000 0.278 133 E C -1.513 175.095 176.600 0.013 0.000 0.902 133 E CA -0.903 55.505 56.400 0.013 0.000 0.758 133 E CB 2.742 32.449 29.700 0.012 0.000 1.213 133 E HN 0.227 nan 8.360 nan 0.000 0.426 134 V N 0.394 120.325 119.914 0.028 0.000 3.102 134 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 134 V C -0.459 175.657 176.094 0.037 0.000 1.135 134 V CA -0.841 61.484 62.300 0.041 0.000 1.022 134 V CB 1.697 33.561 31.823 0.068 0.000 1.056 134 V HN 0.814 nan 8.190 nan 0.000 0.436 135 D N 1.642 122.067 120.400 0.041 0.000 2.511 135 D HA 0.563 5.203 4.640 -0.000 0.000 0.276 135 D C 1.200 177.521 176.300 0.035 0.000 1.220 135 D CA 0.023 54.043 54.000 0.033 0.000 1.077 135 D CB 1.253 42.071 40.800 0.030 0.000 1.126 135 D HN 0.849 nan 8.370 nan 0.000 0.583 136 A N -0.570 122.267 122.820 0.028 0.000 2.019 136 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 136 A C 1.311 178.910 177.584 0.024 0.000 1.164 136 A CA 1.396 53.448 52.037 0.024 0.000 0.644 136 A CB -0.521 18.490 19.000 0.019 0.000 0.805 136 A HN 0.556 nan 8.150 nan 0.000 0.449 137 D N -1.257 119.160 120.400 0.029 0.000 2.328 137 D HA 0.266 4.906 4.640 -0.000 0.000 0.221 137 D C 1.236 177.560 176.300 0.040 0.000 1.072 137 D CA 0.897 54.913 54.000 0.028 0.000 0.850 137 D CB 0.117 40.933 40.800 0.027 0.000 0.922 137 D HN 0.564 nan 8.370 nan 0.000 0.516 138 G N 1.730 110.563 108.800 0.056 0.000 2.148 138 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 138 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 138 G C 0.236 175.236 174.900 0.166 0.000 0.981 138 G CA -0.106 45.050 45.100 0.093 0.000 0.670 138 G HN 0.285 nan 8.290 nan 0.000 0.528 139 K N 0.083 120.553 120.400 0.118 0.000 2.401 139 K HA 0.423 4.743 4.320 -0.000 0.000 0.278 139 K C 0.959 177.606 176.600 0.079 0.000 1.018 139 K CA -0.311 56.046 56.287 0.118 0.000 0.981 139 K CB 0.912 33.453 32.500 0.069 0.000 0.933 139 K HN 0.313 nan 8.250 nan 0.000 0.477 140 I N 4.139 124.725 120.570 0.026 0.000 2.533 140 I HA -0.064 4.106 4.170 -0.000 0.000 0.284 140 I C 1.234 177.336 176.117 -0.025 0.000 1.109 140 I CA 0.149 61.414 61.300 -0.059 0.000 1.412 140 I CB 0.583 38.450 38.000 -0.222 0.000 1.396 140 I HN 0.555 nan 8.210 nan 0.000 0.543 141 K N 5.364 125.757 120.400 -0.011 0.000 2.306 141 K HA 0.303 4.623 4.320 -0.000 0.000 0.200 141 K C 0.145 176.759 176.600 0.023 0.000 1.083 141 K CA 0.800 57.092 56.287 0.007 0.000 0.959 141 K CB 0.464 32.970 32.500 0.010 0.000 0.994 141 K HN 0.497 nan 8.250 nan 0.000 0.492 142 K N 0.786 121.187 120.400 0.001 0.000 2.508 142 K HA 0.498 4.818 4.320 -0.000 0.000 0.260 142 K C -0.474 176.059 176.600 -0.112 0.000 0.949 142 K CA -0.630 55.663 56.287 0.010 0.000 0.834 142 K CB 2.796 35.307 32.500 0.019 0.000 1.365 142 K HN -0.003 nan 8.250 nan 0.000 0.437 143 I N -1.642 118.754 120.570 -0.290 0.000 3.174 143 I HA 0.537 4.707 4.170 -0.000 0.000 0.313 143 I C -1.322 174.619 176.117 -0.295 0.000 1.155 143 I CA -0.816 60.268 61.300 -0.360 0.000 0.977 143 I CB 2.478 40.151 38.000 -0.546 0.000 1.248 143 I HN 0.506 nan 8.210 nan 0.000 0.453 144 N N 3.480 122.096 118.700 -0.140 0.000 2.352 144 N HA 0.516 5.256 4.740 -0.000 0.000 0.291 144 N C -1.998 173.518 175.510 0.010 0.000 1.040 144 N CA -0.479 52.582 53.050 0.017 0.000 0.864 144 N CB 2.413 40.979 38.487 0.133 0.000 1.440 144 N HN 0.727 nan 8.380 nan 0.000 0.483 145 I N 3.747 124.352 120.570 0.058 0.000 2.410 145 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 145 I C -2.285 173.874 176.117 0.070 0.000 1.009 145 I CA -2.202 59.125 61.300 0.044 0.000 1.111 145 I CB 2.147 40.167 38.000 0.033 0.000 1.262 145 I HN 0.303 nan 8.210 nan 0.000 0.443 146 P HA 0.077 nan 4.420 nan 0.000 0.269 146 P C 0.593 177.905 177.300 0.021 0.000 1.209 146 P CA -0.016 63.098 63.100 0.023 0.000 0.776 146 P CB 0.621 32.316 31.700 -0.010 0.000 0.876 147 T N -2.158 112.401 114.554 0.009 0.000 3.040 147 T HA 0.299 4.649 4.350 -0.000 0.000 0.266 147 T C 1.533 176.223 174.700 -0.016 0.000 1.005 147 T CA 0.407 62.504 62.100 -0.005 0.000 0.906 147 T CB -0.332 68.528 68.868 -0.012 0.000 1.082 147 T HN 0.220 nan 8.240 nan 0.000 0.531 148 A N 2.993 125.804 122.820 -0.016 0.000 1.883 148 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 148 A C 2.343 179.915 177.584 -0.020 0.000 1.186 148 A CA 1.700 53.721 52.037 -0.026 0.000 0.624 148 A CB -0.571 18.413 19.000 -0.026 0.000 0.822 148 A HN 0.542 nan 8.150 nan 0.000 0.444 149 K N -0.673 119.729 120.400 0.003 0.000 2.103 149 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 149 K C 1.831 178.466 176.600 0.058 0.000 1.052 149 K CA 1.281 57.583 56.287 0.025 0.000 0.945 149 K CB -0.323 32.201 32.500 0.040 0.000 0.722 149 K HN 0.519 nan 8.250 nan 0.000 0.443 150 I N 1.185 121.791 120.570 0.059 0.000 2.163 150 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 150 I C 2.256 178.350 176.117 -0.038 0.000 1.085 150 I CA 1.382 62.711 61.300 0.049 0.000 1.347 150 I CB -0.225 37.728 38.000 -0.079 0.000 1.044 150 I HN 0.115 nan 8.210 nan 0.000 0.408 151 I N 0.507 121.040 120.570 -0.062 0.000 2.252 151 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 151 I C 2.785 178.826 176.117 -0.128 0.000 1.102 151 I CA 1.240 62.481 61.300 -0.098 0.000 1.385 151 I CB -0.469 37.454 38.000 -0.129 0.000 1.064 151 I HN 0.191 nan 8.210 nan 0.000 0.414 152 A N 0.878 123.647 122.820 -0.083 0.000 1.883 152 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 152 A C 2.279 179.840 177.584 -0.039 0.000 1.186 152 A CA 2.194 54.184 52.037 -0.077 0.000 0.624 152 A CB -0.470 18.501 19.000 -0.049 0.000 0.822 152 A HN 0.274 nan 8.150 nan 0.000 0.444 153 K N 0.095 120.507 120.400 0.020 0.000 2.025 153 K HA 0.067 4.387 4.320 -0.000 0.000 0.207 153 K C 2.024 178.651 176.600 0.045 0.000 1.049 153 K CA 1.635 57.936 56.287 0.022 0.000 0.933 153 K CB -0.633 31.912 32.500 0.075 0.000 0.714 153 K HN 0.297 nan 8.250 nan 0.000 0.438 154 A N 1.072 123.999 122.820 0.178 0.000 1.917 154 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 154 A C 1.994 179.658 177.584 0.133 0.000 1.182 154 A CA 2.118 54.294 52.037 0.232 0.000 0.633 154 A CB -0.546 18.536 19.000 0.136 0.000 0.819 154 A HN 0.410 nan 8.150 nan 0.000 0.448 155 K N -0.474 119.944 120.400 0.030 0.000 2.097 155 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 155 K C 1.968 178.572 176.600 0.007 0.000 1.049 155 K CA 1.617 57.900 56.287 -0.006 0.000 0.933 155 K CB -0.173 32.237 32.500 -0.149 0.000 0.717 155 K HN 0.650 nan 8.250 nan 0.000 0.442 156 E N 0.297 120.489 120.200 -0.013 0.000 2.106 156 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 156 E C 1.752 178.353 176.600 0.001 0.000 0.984 156 E CA 1.500 57.891 56.400 -0.015 0.000 0.806 156 E CB 0.105 29.785 29.700 -0.033 0.000 0.750 156 E HN 0.239 nan 8.360 nan 0.000 0.458 157 V N -2.948 116.965 119.914 -0.002 0.000 3.647 157 V HA 0.401 4.521 4.120 -0.000 0.000 0.279 157 V C 1.117 177.264 176.094 0.088 0.000 1.314 157 V CA 0.397 62.714 62.300 0.028 0.000 1.125 157 V CB -0.125 31.676 31.823 -0.036 0.000 0.907 157 V HN 0.279 nan 8.190 nan 0.000 0.434 158 G N 1.000 109.857 108.800 0.094 0.000 2.160 158 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 158 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 158 G C 0.094 175.081 174.900 0.144 0.000 1.022 158 G CA 0.486 45.651 45.100 0.108 0.000 0.741 158 G HN 0.685 nan 8.290 nan 0.000 0.508 159 E N -1.144 119.173 120.200 0.196 0.000 2.651 159 E HA 0.249 4.599 4.350 -0.000 0.000 0.208 159 E C -0.183 176.523 176.600 0.176 0.000 0.997 159 E CA -0.622 55.916 56.400 0.229 0.000 1.020 159 E CB 0.681 30.631 29.700 0.418 0.000 1.052 159 E HN 0.543 nan 8.360 nan 0.000 0.465 160 Y N 2.273 122.590 120.300 0.029 0.000 2.330 160 Y HA 0.299 4.849 4.550 -0.000 0.000 0.336 160 Y C -1.941 173.947 175.900 -0.020 0.000 1.036 160 Y CA -2.143 55.942 58.100 -0.025 0.000 1.125 160 Y CB 1.239 39.680 38.460 -0.032 0.000 1.194 160 Y HN -0.077 nan 8.280 nan 0.000 0.469 161 P HA 0.095 nan 4.420 nan 0.000 0.278 161 P C 0.772 177.851 177.300 -0.368 0.000 1.502 161 P CA 0.266 62.828 63.100 -0.897 0.000 1.114 161 P CB 0.253 31.236 31.700 -1.196 0.000 1.541 162 T N -1.777 112.651 114.554 -0.211 0.000 2.788 162 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 162 T C 1.423 176.068 174.700 -0.091 0.000 1.044 162 T CA 0.651 62.683 62.100 -0.114 0.000 1.139 162 T CB -0.749 68.094 68.868 -0.040 0.000 0.867 162 T HN 0.009 nan 8.240 nan 0.000 0.454 163 L N 0.127 121.299 121.223 -0.085 0.000 6.780 163 L HA -0.127 4.213 4.340 -0.000 0.000 0.053 163 L C 1.355 178.333 176.870 0.179 0.000 1.778 163 L CA 1.295 56.094 54.840 -0.068 0.000 1.657 163 L CB -2.010 39.776 42.059 -0.455 0.000 2.738 163 L HN 0.919 nan 8.230 nan 0.000 1.065 164 G N -2.275 106.677 108.800 0.252 0.000 2.250 164 G HA2 0.049 4.009 3.960 -0.000 0.000 0.252 164 G HA3 0.049 4.009 3.960 -0.000 0.000 0.252 164 G C 0.148 175.242 174.900 0.323 0.000 1.325 164 G CA 0.556 45.803 45.100 0.244 0.000 1.091 164 G HN 1.399 nan 8.290 nan 0.000 0.476 165 S N -0.258 115.561 115.700 0.197 0.000 2.561 165 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 165 S C 1.410 176.052 174.600 0.069 0.000 0.977 165 S CA 1.269 59.543 58.200 0.123 0.000 0.926 165 S CB -0.203 63.034 63.200 0.062 0.000 0.769 165 S HN 0.576 nan 8.310 nan 0.000 0.533 166 N N 0.071 118.803 118.700 0.054 0.000 2.459 166 N HA 0.033 4.773 4.740 -0.000 0.000 0.181 166 N C -0.657 174.679 175.510 -0.291 0.000 1.046 166 N CA 0.519 53.424 53.050 -0.242 0.000 0.904 166 N CB 0.079 38.309 38.487 -0.429 0.000 0.964 166 N HN 0.502 nan 8.380 nan 0.000 0.444 167 W N 1.057 122.398 121.300 0.068 0.000 2.469 167 W HA 0.341 5.001 4.660 -0.000 0.000 0.320 167 W C 0.056 176.609 176.519 0.057 0.000 1.086 167 W CA -0.615 56.792 57.345 0.105 0.000 1.211 167 W CB 1.128 30.673 29.460 0.142 0.000 1.298 167 W HN -0.229 nan 8.180 nan 0.000 0.525 168 T N -0.406 114.302 114.554 0.256 0.000 2.903 168 T HA 0.887 5.237 4.350 -0.000 0.000 0.299 168 T C -0.871 173.919 174.700 0.150 0.000 1.093 168 T CA -1.049 61.144 62.100 0.155 0.000 1.002 168 T CB 1.884 70.797 68.868 0.076 0.000 1.127 168 T HN 0.635 nan 8.240 nan 0.000 0.488 169 A N 1.802 124.685 122.820 0.105 0.000 2.365 169 A HA 0.873 5.193 4.320 -0.000 0.000 0.318 169 A C -0.408 177.202 177.584 0.043 0.000 1.091 169 A CA -0.883 51.198 52.037 0.074 0.000 0.763 169 A CB 1.178 20.211 19.000 0.056 0.000 1.248 169 A HN 1.116 nan 8.150 nan 0.000 0.442 170 E N 1.279 121.498 120.200 0.032 0.000 2.390 170 E HA 0.626 4.976 4.350 -0.000 0.000 0.277 170 E C -1.652 174.957 176.600 0.016 0.000 0.939 170 E CA -0.840 55.574 56.400 0.024 0.000 0.769 170 E CB 1.228 30.950 29.700 0.035 0.000 1.251 170 E HN 0.335 nan 8.360 nan 0.000 0.450 171 I N 1.817 122.401 120.570 0.024 0.000 2.428 171 I HA 0.129 4.299 4.170 -0.000 0.000 0.289 171 I C 0.689 176.850 176.117 0.073 0.000 1.019 171 I CA -0.174 61.152 61.300 0.044 0.000 1.351 171 I CB 1.582 39.631 38.000 0.081 0.000 1.412 171 I HN 0.602 nan 8.210 nan 0.000 0.513 172 S N 3.611 119.346 115.700 0.060 0.000 2.599 172 S HA -0.083 4.387 4.470 -0.000 0.000 0.303 172 S C 1.528 176.163 174.600 0.059 0.000 1.267 172 S CA 0.278 58.509 58.200 0.051 0.000 1.055 172 S CB 0.350 63.575 63.200 0.042 0.000 0.790 172 S HN 0.827 nan 8.310 nan 0.000 0.500 173 S N 3.101 118.826 115.700 0.041 0.000 2.469 173 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 173 S C 1.809 176.423 174.600 0.023 0.000 0.998 173 S CA 1.011 59.231 58.200 0.033 0.000 0.957 173 S CB -0.737 62.476 63.200 0.023 0.000 0.764 173 S HN 0.985 nan 8.310 nan 0.000 0.514 174 S N 1.117 116.832 115.700 0.024 0.000 2.489 174 S HA 0.108 4.578 4.470 -0.000 0.000 0.228 174 S C 0.973 175.580 174.600 0.012 0.000 0.995 174 S CA 0.292 58.501 58.200 0.014 0.000 0.934 174 S CB -0.664 62.544 63.200 0.014 0.000 0.771 174 S HN 0.536 nan 8.310 nan 0.000 0.522 175 S N 1.214 116.932 115.700 0.029 0.000 2.566 175 S HA 0.147 4.617 4.470 -0.000 0.000 0.280 175 S C 1.091 175.662 174.600 -0.048 0.000 1.343 175 S CA -0.149 58.065 58.200 0.023 0.000 1.036 175 S CB 0.497 63.763 63.200 0.110 0.000 0.866 175 S HN 0.402 nan 8.310 nan 0.000 0.526 176 S N 2.862 118.511 115.700 -0.085 0.000 2.489 176 S HA 0.171 4.641 4.470 -0.000 0.000 0.228 176 S C 1.103 175.536 174.600 -0.278 0.000 0.995 176 S CA 0.356 58.476 58.200 -0.134 0.000 0.934 176 S CB -0.436 62.704 63.200 -0.099 0.000 0.771 176 S HN 0.900 nan 8.310 nan 0.000 0.522 177 G N 1.353 109.833 108.800 -0.534 0.000 2.616 177 G HA2 0.601 4.561 3.960 -0.000 0.000 0.268 177 G HA3 0.601 4.561 3.960 -0.000 0.000 0.268 177 G C -0.611 173.788 174.900 -0.834 0.000 1.213 177 G CA -0.620 43.749 45.100 -1.219 0.000 0.926 177 G HN 0.448 nan 8.290 nan 0.000 0.523 178 L N -3.567 117.261 121.223 -0.659 0.000 2.518 178 L HA 0.679 5.019 4.340 -0.000 0.000 0.257 178 L C 0.549 177.496 176.870 0.130 0.000 0.980 178 L CA -0.362 54.413 54.840 -0.110 0.000 0.837 178 L CB 1.772 43.781 42.059 -0.083 0.000 1.410 178 L HN 1.812 nan 8.230 nan 0.000 0.410 179 A N 0.094 123.014 122.820 0.167 0.000 3.663 179 A HA -0.056 4.264 4.320 -0.000 0.000 0.254 179 A C 0.845 178.521 177.584 0.154 0.000 1.037 179 A CA 0.785 52.903 52.037 0.136 0.000 1.450 179 A CB -2.367 16.688 19.000 0.091 0.000 1.014 179 A HN 2.359 nan 8.150 nan 0.000 0.865 180 A N -0.352 122.610 122.820 0.236 0.000 2.483 180 A HA 0.520 4.840 4.320 -0.000 0.000 0.238 180 A C 0.273 177.868 177.584 0.017 0.000 1.070 180 A CA 0.916 52.985 52.037 0.053 0.000 0.770 180 A CB 0.350 19.199 19.000 -0.251 0.000 1.008 180 A HN 1.483 nan 8.150 nan 0.000 0.497 181 V N 3.464 123.375 119.914 -0.005 0.000 2.531 181 V HA 0.377 4.497 4.120 -0.000 0.000 0.301 181 V C -0.404 175.687 176.094 -0.005 0.000 1.034 181 V CA -0.122 62.180 62.300 0.005 0.000 0.865 181 V CB 1.437 33.273 31.823 0.021 0.000 0.995 181 V HN 0.717 nan 8.190 nan 0.000 0.424 182 I N 3.651 124.220 120.570 -0.002 0.000 2.362 182 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 182 I C 0.015 176.162 176.117 0.049 0.000 0.994 182 I CA -0.132 61.177 61.300 0.015 0.000 1.158 182 I CB 2.081 40.069 38.000 -0.021 0.000 1.315 182 I HN 0.505 nan 8.210 nan 0.000 0.451 183 T N 7.104 121.701 114.554 0.072 0.000 2.770 183 T HA 0.532 4.882 4.350 -0.000 0.000 0.283 183 T C -0.043 174.717 174.700 0.100 0.000 0.988 183 T CA -0.485 61.660 62.100 0.075 0.000 0.957 183 T CB 0.919 69.821 68.868 0.057 0.000 0.930 183 T HN 0.264 nan 8.240 nan 0.000 0.443 184 L N 2.378 123.663 121.223 0.102 0.000 2.399 184 L HA 0.685 5.025 4.340 -0.000 0.000 0.266 184 L C 1.153 178.065 176.870 0.071 0.000 1.114 184 L CA -0.423 54.481 54.840 0.106 0.000 0.804 184 L CB 0.944 43.070 42.059 0.112 0.000 1.146 184 L HN 0.785 nan 8.230 nan 0.000 0.451 185 G N 1.368 110.198 108.800 0.049 0.000 3.175 185 G HA2 0.388 4.348 3.960 -0.000 0.000 0.153 185 G HA3 0.388 4.348 3.960 -0.000 0.000 0.153 185 G C -0.850 174.029 174.900 -0.036 0.000 1.216 185 G CA -0.523 44.584 45.100 0.011 0.000 0.943 185 G HN 0.615 nan 8.290 nan 0.000 0.611 186 K N -0.734 119.632 120.400 -0.056 0.000 2.148 186 K HA 0.549 4.869 4.320 -0.000 0.000 0.239 186 K C -0.476 176.051 176.600 -0.122 0.000 1.018 186 K CA -0.738 55.482 56.287 -0.112 0.000 0.923 186 K CB 1.269 33.702 32.500 -0.112 0.000 1.117 186 K HN 0.121 nan 8.250 nan 0.000 0.477 187 I N 2.193 122.659 120.570 -0.173 0.000 2.471 187 I HA 0.104 4.274 4.170 -0.000 0.000 0.286 187 I C 0.545 176.577 176.117 -0.141 0.000 1.079 187 I CA -0.472 60.746 61.300 -0.137 0.000 1.398 187 I CB 0.213 38.157 38.000 -0.094 0.000 1.403 187 I HN 0.573 nan 8.210 nan 0.000 0.530 188 I N 6.344 126.847 120.570 -0.111 0.000 2.533 188 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 188 I C 1.409 177.474 176.117 -0.086 0.000 1.109 188 I CA 0.205 61.442 61.300 -0.104 0.000 1.412 188 I CB 0.829 38.753 38.000 -0.126 0.000 1.396 188 I HN 0.695 nan 8.210 nan 0.000 0.543 189 T N -0.577 113.929 114.554 -0.081 0.000 2.971 189 T HA 0.066 4.416 4.350 -0.000 0.000 0.252 189 T C 0.437 175.117 174.700 -0.032 0.000 1.022 189 T CA -0.324 61.744 62.100 -0.053 0.000 0.980 189 T CB 0.053 68.876 68.868 -0.075 0.000 1.044 189 T HN 0.459 nan 8.240 nan 0.000 0.501 190 D N 2.672 123.052 120.400 -0.034 0.000 2.325 190 D HA 0.229 4.869 4.640 -0.000 0.000 0.251 190 D C 1.493 177.793 176.300 -0.001 0.000 1.196 190 D CA 0.125 54.115 54.000 -0.016 0.000 0.866 190 D CB 1.709 42.501 40.800 -0.015 0.000 1.101 190 D HN 0.272 nan 8.370 nan 0.000 0.476 191 S N 2.884 118.590 115.700 0.009 0.000 2.447 191 S HA 0.014 4.484 4.470 -0.000 0.000 0.233 191 S C 1.724 176.379 174.600 0.091 0.000 1.006 191 S CA 0.856 59.077 58.200 0.035 0.000 0.957 191 S CB -0.321 62.893 63.200 0.022 0.000 0.773 191 S HN 0.903 nan 8.310 nan 0.000 0.507 192 G N 0.475 109.313 108.800 0.063 0.000 2.159 192 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 192 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 192 G C -0.147 174.763 174.900 0.018 0.000 0.977 192 G CA 0.346 45.512 45.100 0.109 0.000 0.652 192 G HN 0.950 nan 8.290 nan 0.000 0.531 193 I N -0.620 119.891 120.570 -0.098 0.000 2.775 193 I HA 0.743 4.913 4.170 -0.000 0.000 0.295 193 I C -1.640 174.360 176.117 -0.195 0.000 1.287 193 I CA -1.338 59.791 61.300 -0.285 0.000 1.029 193 I CB 1.811 39.418 38.000 -0.654 0.000 1.282 193 I HN 0.239 nan 8.210 nan 0.000 0.426 194 L N 7.859 128.963 121.223 -0.198 0.000 2.438 194 L HA 0.664 5.004 4.340 -0.000 0.000 0.270 194 L C -1.926 174.835 176.870 -0.181 0.000 0.972 194 L CA -0.247 54.504 54.840 -0.148 0.000 0.831 194 L CB 1.768 43.768 42.059 -0.099 0.000 1.273 194 L HN 0.524 nan 8.230 nan 0.000 0.405 195 L N 4.826 125.941 121.223 -0.181 0.000 2.325 195 L HA 0.846 5.186 4.340 -0.000 0.000 0.278 195 L C 0.442 177.225 176.870 -0.146 0.000 1.023 195 L CA -0.122 54.584 54.840 -0.223 0.000 0.811 195 L CB 1.633 43.504 42.059 -0.314 0.000 1.249 195 L HN 0.868 nan 8.230 nan 0.000 0.431 196 A N 2.003 124.738 122.820 -0.143 0.000 2.083 196 A HA 0.317 4.637 4.320 -0.000 0.000 0.210 196 A C -0.093 177.450 177.584 -0.068 0.000 2.137 196 A CA 0.012 52.001 52.037 -0.079 0.000 1.008 196 A CB 0.340 19.299 19.000 -0.068 0.000 1.306 196 A HN 0.636 nan 8.150 nan 0.000 0.632 197 E N 0.965 121.114 120.200 -0.084 0.000 2.183 197 E HA 0.373 4.723 4.350 -0.000 0.000 0.271 197 E C 0.515 177.045 176.600 -0.117 0.000 0.919 197 E CA -0.465 55.897 56.400 -0.064 0.000 0.781 197 E CB 1.331 31.009 29.700 -0.036 0.000 1.140 197 E HN 0.693 nan 8.360 nan 0.000 0.402 198 I N -0.718 119.799 120.570 -0.089 0.000 3.083 198 I HA -0.161 4.009 4.170 -0.000 0.000 0.273 198 I C 1.559 177.647 176.117 -0.050 0.000 1.297 198 I CA 1.041 62.266 61.300 -0.124 0.000 1.452 198 I CB -0.238 37.781 38.000 0.033 0.000 1.078 198 I HN 0.550 nan 8.210 nan 0.000 0.484 199 E N 1.569 121.753 120.200 -0.027 0.000 2.358 199 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 199 E C 0.792 177.380 176.600 -0.020 0.000 1.010 199 E CA 1.147 57.547 56.400 0.001 0.000 0.856 199 E CB -0.464 29.238 29.700 0.004 0.000 0.795 199 E HN 0.745 nan 8.360 nan 0.000 0.504 200 N N 0.041 118.699 118.700 -0.070 0.000 2.184 200 N HA 0.223 4.963 4.740 -0.000 0.000 0.206 200 N C 1.303 176.727 175.510 -0.144 0.000 1.151 200 N CA 0.308 53.310 53.050 -0.079 0.000 0.878 200 N CB 0.810 39.254 38.487 -0.073 0.000 1.014 200 N HN 0.178 nan 8.380 nan 0.000 0.512 201 A N 1.250 123.917 122.820 -0.255 0.000 1.930 201 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 201 A C 2.103 179.513 177.584 -0.290 0.000 1.175 201 A CA 1.104 52.847 52.037 -0.490 0.000 0.627 201 A CB -0.215 18.060 19.000 -1.207 0.000 0.815 201 A HN 0.237 nan 8.150 nan 0.000 0.443 202 E N 0.538 120.710 120.200 -0.046 0.000 2.110 202 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 202 E C 2.164 178.792 176.600 0.045 0.000 0.988 202 E CA 1.222 57.694 56.400 0.120 0.000 0.804 202 E CB -0.292 29.518 29.700 0.184 0.000 0.745 202 E HN 0.477 nan 8.360 nan 0.000 0.458 203 A N 1.346 124.166 122.820 -0.000 0.000 1.908 203 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 203 A C 2.454 180.018 177.584 -0.034 0.000 1.181 203 A CA 2.309 54.342 52.037 -0.007 0.000 0.627 203 A CB -0.755 18.233 19.000 -0.020 0.000 0.818 203 A HN 0.382 nan 8.150 nan 0.000 0.445 204 A N -0.866 121.895 122.820 -0.098 0.000 1.877 204 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 204 A C 2.139 179.624 177.584 -0.165 0.000 1.186 204 A CA 1.948 53.891 52.037 -0.158 0.000 0.620 204 A CB -0.481 18.372 19.000 -0.245 0.000 0.822 204 A HN 0.431 nan 8.150 nan 0.000 0.443 205 M N 0.430 119.962 119.600 -0.112 0.000 2.279 205 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 205 M C 1.762 178.185 176.300 0.204 0.000 1.062 205 M CA 1.937 57.244 55.300 0.011 0.000 1.099 205 M CB -1.520 31.166 32.600 0.142 0.000 1.394 205 M HN 0.663 nan 8.290 nan 0.000 0.426 206 T N -2.634 111.998 114.554 0.130 0.000 3.134 206 T HA 0.562 4.912 4.350 -0.000 0.000 0.260 206 T C 0.575 175.343 174.700 0.113 0.000 1.027 206 T CA -0.172 62.012 62.100 0.140 0.000 0.913 206 T CB -0.168 68.766 68.868 0.111 0.000 1.046 206 T HN 0.198 nan 8.240 nan 0.000 0.553 207 A N 1.745 124.631 122.820 0.110 0.000 2.462 207 A HA 0.528 4.848 4.320 -0.000 0.000 0.243 207 A C 1.818 179.468 177.584 0.109 0.000 1.076 207 A CA -0.091 51.996 52.037 0.084 0.000 0.773 207 A CB 0.261 19.291 19.000 0.051 0.000 1.010 207 A HN 0.780 nan 8.150 nan 0.000 0.493 208 V N -0.179 119.774 119.914 0.066 0.000 2.407 208 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 208 V C 1.449 177.572 176.094 0.049 0.000 1.055 208 V CA 2.328 64.657 62.300 0.049 0.000 1.049 208 V CB -0.888 30.952 31.823 0.027 0.000 0.662 208 V HN 0.781 nan 8.190 nan 0.000 0.455 209 D N -0.091 120.348 120.400 0.065 0.000 2.097 209 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 209 D C 1.898 178.255 176.300 0.095 0.000 0.984 209 D CA 1.692 55.728 54.000 0.061 0.000 0.826 209 D CB -0.285 40.549 40.800 0.058 0.000 0.973 209 D HN 0.545 nan 8.370 nan 0.000 0.460 210 F N 2.118 122.057 119.950 -0.017 0.000 2.134 210 F HA -0.187 4.340 4.527 0.000 0.000 0.299 210 F C 2.371 178.161 175.800 -0.017 0.000 1.097 210 F CA 1.363 59.352 58.000 -0.019 0.000 1.264 210 F CB -0.131 38.855 39.000 -0.023 0.000 1.001 210 F HN -0.167 nan 8.300 nan 0.000 0.479 211 Q N 0.283 120.078 119.800 -0.009 0.000 2.124 211 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 211 Q C 2.523 178.443 176.000 -0.133 0.000 0.977 211 Q CA 1.413 57.152 55.803 -0.108 0.000 0.850 211 Q CB -0.918 27.824 28.738 0.008 0.000 0.901 211 Q HN 0.539 nan 8.270 nan 0.000 0.429 212 A N 1.663 124.434 122.820 -0.081 0.000 1.908 212 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 212 A C 1.882 179.393 177.584 -0.123 0.000 1.181 212 A CA 1.593 53.578 52.037 -0.087 0.000 0.627 212 A CB -0.441 18.524 19.000 -0.059 0.000 0.818 212 A HN 0.304 nan 8.150 nan 0.000 0.445 213 N N 0.032 118.660 118.700 -0.120 0.000 2.188 213 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 213 N C 1.690 177.144 175.510 -0.093 0.000 1.018 213 N CA 1.110 54.123 53.050 -0.063 0.000 0.858 213 N CB -0.432 38.053 38.487 -0.003 0.000 0.989 213 N HN 0.520 nan 8.380 nan 0.000 0.426 214 L N 1.130 122.179 121.223 -0.290 0.000 2.012 214 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 214 L C 2.264 179.015 176.870 -0.199 0.000 1.073 214 L CA 1.351 56.005 54.840 -0.309 0.000 0.748 214 L CB -0.333 41.469 42.059 -0.427 0.000 0.891 214 L HN 0.120 nan 8.230 nan 0.000 0.431 215 K N 0.097 120.393 120.400 -0.172 0.000 2.057 215 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 215 K C 2.197 178.712 176.600 -0.142 0.000 1.050 215 K CA 1.281 57.488 56.287 -0.133 0.000 0.935 215 K CB -0.088 32.350 32.500 -0.103 0.000 0.715 215 K HN 0.146 nan 8.250 nan 0.000 0.439 216 K N 0.080 120.356 120.400 -0.207 0.000 2.097 216 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 216 K C 1.088 177.424 176.600 -0.440 0.000 1.049 216 K CA 1.462 57.531 56.287 -0.363 0.000 0.933 216 K CB 0.049 32.194 32.500 -0.590 0.000 0.717 216 K HN 0.144 nan 8.250 nan 0.000 0.442 217 Y N -0.451 119.824 120.300 -0.042 0.000 2.457 217 Y HA 0.254 4.804 4.550 0.000 0.000 0.263 217 Y C 1.056 176.895 175.900 -0.101 0.000 1.164 217 Y CA 0.205 58.295 58.100 -0.018 0.000 1.274 217 Y CB 0.873 39.304 38.460 -0.048 0.000 1.097 217 Y HN 0.258 nan 8.280 nan 0.000 0.523 218 G N 1.767 110.531 108.800 -0.060 0.000 2.249 218 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 218 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 218 G C 0.084 174.821 174.900 -0.271 0.000 1.036 218 G CA 0.658 45.693 45.100 -0.109 0.000 0.824 218 G HN 0.504 nan 8.290 nan 0.000 0.504 219 I N -2.943 117.391 120.570 -0.394 0.000 2.846 219 I HA 0.785 4.955 4.170 -0.000 0.000 0.307 219 I C -2.248 173.401 176.117 -0.781 0.000 1.053 219 I CA -3.359 57.508 61.300 -0.722 0.000 1.050 219 I CB 2.323 39.987 38.000 -0.560 0.000 1.239 219 I HN -0.112 nan 8.210 nan 0.000 0.439 220 P HA 0.155 nan 4.420 nan 0.000 0.276 220 P C -0.027 176.911 177.300 -0.604 0.000 1.244 220 P CA -0.106 62.371 63.100 -1.037 0.000 0.801 220 P CB 0.889 31.417 31.700 -1.954 0.000 1.006 221 G N 1.117 109.724 108.800 -0.321 0.000 2.741 221 G HA2 0.412 4.372 3.960 -0.000 0.000 0.301 221 G HA3 0.412 4.372 3.960 -0.000 0.000 0.301 221 G C -0.484 174.412 174.900 -0.007 0.000 0.834 221 G CA -0.202 44.854 45.100 -0.074 0.000 1.683 221 G HN 0.315 nan 8.290 nan 0.000 0.506 222 V N 3.079 122.950 119.914 -0.070 0.000 2.483 222 V HA 0.635 4.755 4.120 -0.000 0.000 0.297 222 V C 0.114 176.210 176.094 0.003 0.000 1.027 222 V CA -0.745 61.523 62.300 -0.053 0.000 0.855 222 V CB 1.453 33.224 31.823 -0.085 0.000 0.995 222 V HN 0.686 nan 8.190 nan 0.000 0.424 223 V N 1.811 121.731 119.914 0.010 0.000 3.102 223 V HA 1.019 5.139 4.120 -0.000 0.000 0.312 223 V C 0.227 176.333 176.094 0.019 0.000 1.135 223 V CA -0.967 61.348 62.300 0.026 0.000 1.022 223 V CB 1.918 33.745 31.823 0.007 0.000 1.056 223 V HN 1.157 nan 8.190 nan 0.000 0.436 224 A N 1.475 124.313 122.820 0.029 0.000 2.511 224 A HA 0.470 4.790 4.320 -0.000 0.000 0.242 224 A C 0.837 178.414 177.584 -0.013 0.000 1.069 224 A CA 0.218 52.283 52.037 0.047 0.000 0.763 224 A CB 0.223 19.266 19.000 0.071 0.000 1.001 224 A HN 1.477 nan 8.150 nan 0.000 0.498 225 L N 2.593 123.784 121.223 -0.054 0.000 2.046 225 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 225 L C 0.164 176.803 176.870 -0.385 0.000 1.077 225 L CA 1.728 56.412 54.840 -0.261 0.000 0.747 225 L CB -0.617 41.173 42.059 -0.449 0.000 0.896 225 L HN 0.639 nan 8.230 nan 0.000 0.432 226 Y N 0.602 120.910 120.300 0.013 0.000 2.387 226 Y HA 0.485 5.035 4.550 0.000 0.000 0.336 226 Y C -1.937 173.956 175.900 -0.010 0.000 1.067 226 Y CA -3.474 54.620 58.100 -0.010 0.000 1.114 226 Y CB 0.039 38.496 38.460 -0.005 0.000 1.208 226 Y HN 0.039 nan 8.280 nan 0.000 0.458 227 P HA 0.394 nan 4.420 nan 0.000 0.272 227 P C -0.033 177.311 177.300 0.073 0.000 1.230 227 P CA 0.139 63.277 63.100 0.063 0.000 0.788 227 P CB 1.207 32.925 31.700 0.031 0.000 0.949 228 G N 1.217 110.046 108.800 0.048 0.000 2.406 228 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.680 228 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.680 228 G C 0.318 175.245 174.900 0.045 0.000 1.338 228 G CA -0.463 44.663 45.100 0.043 0.000 0.941 228 G HN 0.308 nan 8.290 nan 0.000 0.633 229 E N -0.148 120.074 120.200 0.036 0.000 2.160 229 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 229 E C 2.673 179.300 176.600 0.045 0.000 0.991 229 E CA 1.385 57.805 56.400 0.034 0.000 0.810 229 E CB -0.096 29.619 29.700 0.024 0.000 0.742 229 E HN 0.514 nan 8.360 nan 0.000 0.466 230 L N -0.199 121.058 121.223 0.058 0.000 2.187 230 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 230 L C 2.292 179.216 176.870 0.090 0.000 1.100 230 L CA 1.147 56.032 54.840 0.075 0.000 0.765 230 L CB -0.526 41.585 42.059 0.087 0.000 0.904 230 L HN 0.265 nan 8.230 nan 0.000 0.437 231 G N -0.935 107.919 108.800 0.091 0.000 2.509 231 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 231 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 231 G C 1.008 175.952 174.900 0.073 0.000 1.124 231 G CA 0.402 45.560 45.100 0.096 0.000 0.776 231 G HN 0.296 nan 8.290 nan 0.000 0.547 232 D N 0.343 120.777 120.400 0.057 0.000 2.310 232 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 232 D C 2.006 178.332 176.300 0.043 0.000 0.965 232 D CA 0.640 54.665 54.000 0.043 0.000 0.879 232 D CB 0.178 40.997 40.800 0.031 0.000 0.921 232 D HN 0.102 nan 8.370 nan 0.000 0.510 233 K N 0.032 120.464 120.400 0.054 0.000 2.404 233 K HA 0.208 4.528 4.320 -0.000 0.000 0.194 233 K C 0.540 177.172 176.600 0.052 0.000 1.023 233 K CA -0.178 56.138 56.287 0.049 0.000 1.094 233 K CB 0.559 33.092 32.500 0.054 0.000 0.841 233 K HN 0.230 nan 8.250 nan 0.000 0.523 234 I N 1.621 122.229 120.570 0.065 0.000 2.342 234 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 234 I C 0.216 176.366 176.117 0.055 0.000 1.010 234 I CA -0.361 60.978 61.300 0.065 0.000 1.308 234 I CB 0.991 39.050 38.000 0.098 0.000 1.400 234 I HN -0.023 nan 8.210 nan 0.000 0.488 235 E N 6.962 127.191 120.200 0.048 0.000 2.234 235 E HA 0.533 4.883 4.350 -0.000 0.000 0.266 235 E C -1.551 175.091 176.600 0.071 0.000 0.877 235 E CA -0.818 55.616 56.400 0.056 0.000 0.758 235 E CB 1.951 31.679 29.700 0.047 0.000 1.170 235 E HN 0.398 nan 8.360 nan 0.000 0.415 236 I N 3.128 123.751 120.570 0.088 0.000 2.404 236 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 236 I C -0.108 176.095 176.117 0.144 0.000 0.992 236 I CA -0.428 60.942 61.300 0.116 0.000 1.149 236 I CB 1.752 39.818 38.000 0.110 0.000 1.315 236 I HN 0.460 nan 8.210 nan 0.000 0.446 237 E N 6.860 127.160 120.200 0.166 0.000 2.158 237 E HA 0.652 5.002 4.350 -0.000 0.000 0.271 237 E C -1.424 175.321 176.600 0.242 0.000 0.911 237 E CA -0.495 56.016 56.400 0.185 0.000 0.767 237 E CB 1.188 30.983 29.700 0.157 0.000 1.120 237 E HN 0.541 nan 8.360 nan 0.000 0.405 238 I N 4.471 125.203 120.570 0.270 0.000 2.466 238 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 238 I C -1.045 175.263 176.117 0.319 0.000 1.026 238 I CA -1.089 60.422 61.300 0.353 0.000 1.078 238 I CB 2.040 40.304 38.000 0.440 0.000 1.249 238 I HN 0.305 nan 8.210 nan 0.000 0.429 239 V N 4.655 124.770 119.914 0.335 0.000 2.525 239 V HA 0.321 4.441 4.120 -0.000 0.000 0.299 239 V C 0.254 176.511 176.094 0.272 0.000 1.034 239 V CA -0.667 61.791 62.300 0.264 0.000 0.863 239 V CB 1.893 33.844 31.823 0.214 0.000 0.999 239 V HN 0.904 nan 8.190 nan 0.000 0.423 240 S N 3.812 119.660 115.700 0.248 0.000 2.617 240 S HA 0.217 4.687 4.470 -0.000 0.000 0.259 240 S C 1.206 175.774 174.600 -0.053 0.000 1.301 240 S CA 0.136 58.354 58.200 0.029 0.000 0.984 240 S CB 0.934 64.194 63.200 0.100 0.000 0.954 240 S HN 0.793 nan 8.310 nan 0.000 0.572 241 K N 0.599 120.883 120.400 -0.194 0.000 2.032 241 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 241 K C 2.279 178.880 176.600 0.001 0.000 1.048 241 K CA 1.407 57.622 56.287 -0.120 0.000 0.927 241 K CB -0.976 31.420 32.500 -0.174 0.000 0.712 241 K HN 0.754 nan 8.250 nan 0.000 0.441 242 A N 1.383 124.199 122.820 -0.007 0.000 1.902 242 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 242 A C 1.681 179.291 177.584 0.044 0.000 1.181 242 A CA 2.058 54.108 52.037 0.021 0.000 0.623 242 A CB -0.514 18.496 19.000 0.016 0.000 0.818 242 A HN 0.419 nan 8.150 nan 0.000 0.443 243 D N -2.185 118.249 120.400 0.056 0.000 2.234 243 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 243 D C 1.579 177.919 176.300 0.067 0.000 0.962 243 D CA 0.913 54.944 54.000 0.052 0.000 0.855 243 D CB -0.341 40.489 40.800 0.050 0.000 0.951 243 D HN 0.608 nan 8.370 nan 0.000 0.500 244 Y N 2.011 122.297 120.300 -0.023 0.000 2.165 244 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 244 Y C 2.269 178.157 175.900 -0.020 0.000 1.155 244 Y CA 1.862 59.946 58.100 -0.026 0.000 1.164 244 Y CB -0.191 38.230 38.460 -0.065 0.000 0.978 244 Y HN -0.046 nan 8.280 nan 0.000 0.513 245 A N 0.125 123.017 122.820 0.120 0.000 2.070 245 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 245 A C 2.066 179.625 177.584 -0.043 0.000 1.159 245 A CA 1.794 53.859 52.037 0.046 0.000 0.656 245 A CB -0.509 18.531 19.000 0.066 0.000 0.800 245 A HN 0.574 nan 8.150 nan 0.000 0.453 246 K N -0.984 119.387 120.400 -0.049 0.000 2.365 246 K HA 0.242 4.562 4.320 -0.000 0.000 0.197 246 K C 1.446 177.994 176.600 -0.087 0.000 1.042 246 K CA 0.312 56.568 56.287 -0.052 0.000 0.987 246 K CB -0.237 32.246 32.500 -0.030 0.000 0.779 246 K HN 0.551 nan 8.250 nan 0.000 0.484 247 G N 1.554 110.260 108.800 -0.156 0.000 2.596 247 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.295 247 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.295 247 G C 0.875 175.716 174.900 -0.099 0.000 1.240 247 G CA 0.447 45.443 45.100 -0.173 0.000 0.985 247 G HN 0.337 nan 8.290 nan 0.000 0.555 248 A N -0.709 122.065 122.820 -0.075 0.000 2.239 248 A HA 0.374 4.694 4.320 -0.000 0.000 0.209 248 A C 2.506 180.067 177.584 -0.038 0.000 1.171 248 A CA 2.211 54.219 52.037 -0.048 0.000 0.768 248 A CB -0.411 18.566 19.000 -0.039 0.000 0.790 248 A HN 1.190 nan 8.150 nan 0.000 0.478 249 S N -0.078 115.597 115.700 -0.041 0.000 2.453 249 S HA 0.198 4.668 4.470 -0.000 0.000 0.231 249 S C 1.133 175.716 174.600 -0.028 0.000 1.005 249 S CA 0.512 58.693 58.200 -0.031 0.000 0.949 249 S CB -0.219 62.963 63.200 -0.030 0.000 0.774 249 S HN 0.714 nan 8.310 nan 0.000 0.510 250 A N 2.020 124.822 122.820 -0.030 0.000 2.350 250 A HA 0.478 4.798 4.320 -0.000 0.000 0.293 250 A C -0.159 177.410 177.584 -0.024 0.000 1.231 250 A CA -0.257 51.766 52.037 -0.024 0.000 0.883 250 A CB -0.163 18.826 19.000 -0.019 0.000 1.133 250 A HN 0.422 nan 8.150 nan 0.000 0.533 251 L N 4.354 125.560 121.223 -0.028 0.000 2.261 251 L HA 0.267 4.607 4.340 -0.000 0.000 0.289 251 L C -0.422 176.421 176.870 -0.045 0.000 1.059 251 L CA -0.182 54.638 54.840 -0.033 0.000 0.816 251 L CB 0.512 42.551 42.059 -0.034 0.000 1.191 251 L HN 0.578 nan 8.230 nan 0.000 0.431 252 L N 6.333 127.531 121.223 -0.042 0.000 2.319 252 L HA 0.358 4.698 4.340 -0.000 0.000 0.280 252 L C -1.905 174.907 176.870 -0.096 0.000 1.099 252 L CA -1.897 52.908 54.840 -0.058 0.000 0.828 252 L CB 0.713 42.758 42.059 -0.022 0.000 1.150 252 L HN 0.333 nan 8.230 nan 0.000 0.442 253 P HA 0.167 nan 4.420 nan 0.000 0.271 253 P C -0.650 176.440 177.300 -0.349 0.000 1.218 253 P CA -0.015 62.908 63.100 -0.294 0.000 0.780 253 P CB 1.021 32.469 31.700 -0.419 0.000 0.901 254 I N 3.332 123.698 120.570 -0.341 0.000 2.321 254 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 254 I C -0.097 175.848 176.117 -0.287 0.000 0.998 254 I CA -0.695 60.484 61.300 -0.203 0.000 1.227 254 I CB 0.463 38.406 38.000 -0.094 0.000 1.368 254 I HN 0.264 nan 8.210 nan 0.000 0.466 255 Y N 7.273 127.599 120.300 0.044 0.000 2.409 255 Y HA 0.372 4.922 4.550 -0.000 0.000 0.339 255 Y C -1.687 174.222 175.900 0.014 0.000 1.033 255 Y CA -1.970 56.156 58.100 0.042 0.000 1.094 255 Y CB 1.356 39.865 38.460 0.083 0.000 1.210 255 Y HN 0.409 nan 8.280 nan 0.000 0.456 256 P HA 0.085 nan 4.420 nan 0.000 0.261 256 P C 1.031 178.359 177.300 0.046 0.000 1.268 256 P CA 0.593 63.773 63.100 0.134 0.000 0.833 256 P CB 0.540 32.267 31.700 0.047 0.000 1.231 257 G N 0.607 109.414 108.800 0.011 0.000 2.408 257 G HA2 0.221 4.181 3.960 -0.000 0.000 0.217 257 G HA3 0.221 4.181 3.960 -0.000 0.000 0.217 257 G C 0.843 175.720 174.900 -0.037 0.000 1.150 257 G CA 0.750 45.840 45.100 -0.016 0.000 0.776 257 G HN 0.639 nan 8.290 nan 0.000 0.542 258 G N -2.427 106.325 108.800 -0.080 0.000 2.541 258 G HA2 0.514 4.474 3.960 -0.000 0.000 0.686 258 G HA3 0.514 4.474 3.960 -0.000 0.000 0.686 258 G C 0.337 175.176 174.900 -0.102 0.000 1.286 258 G CA 0.144 45.182 45.100 -0.103 0.000 0.894 258 G HN 2.211 nan 8.290 nan 0.000 0.575 259 G N -2.035 106.706 108.800 -0.098 0.000 2.757 259 G HA2 0.505 4.465 3.960 -0.000 0.000 0.638 259 G HA3 0.505 4.465 3.960 -0.000 0.000 0.638 259 G C 0.264 175.103 174.900 -0.102 0.000 1.344 259 G CA 0.779 45.830 45.100 -0.080 0.000 0.855 259 G HN 3.009 nan 8.290 nan 0.000 0.537 260 T N -2.529 111.980 114.554 -0.075 0.000 2.887 260 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 260 T C -0.352 174.319 174.700 -0.049 0.000 1.087 260 T CA -0.438 61.617 62.100 -0.074 0.000 1.009 260 T CB 2.612 71.440 68.868 -0.066 0.000 1.203 260 T HN 1.191 nan 8.240 nan 0.000 0.518 261 R N 0.005 120.481 120.500 -0.040 0.000 2.584 261 R HA 0.657 4.997 4.340 -0.000 0.000 0.276 261 R C -0.659 175.631 176.300 -0.017 0.000 1.046 261 R CA -0.745 55.341 56.100 -0.023 0.000 0.906 261 R CB 1.855 32.147 30.300 -0.012 0.000 1.215 261 R HN 1.084 nan 8.270 nan 0.000 0.449 262 A N 2.579 125.390 122.820 -0.015 0.000 2.567 262 A HA 0.088 4.408 4.320 -0.000 0.000 0.240 262 A C 0.282 177.863 177.584 -0.004 0.000 1.053 262 A CA 0.476 52.505 52.037 -0.014 0.000 0.755 262 A CB 0.393 19.384 19.000 -0.015 0.000 0.978 262 A HN 0.681 nan 8.150 nan 0.000 0.507 263 S N 1.238 116.936 115.700 -0.004 0.000 2.560 263 S HA 0.234 4.704 4.470 -0.000 0.000 0.284 263 S C 1.384 175.990 174.600 0.010 0.000 1.327 263 S CA 0.360 58.567 58.200 0.013 0.000 1.055 263 S CB 0.241 63.445 63.200 0.007 0.000 0.868 263 S HN 1.329 nan 8.310 nan 0.000 0.506 264 T N 1.993 116.574 114.554 0.044 0.000 3.054 264 T HA 0.369 4.719 4.350 -0.000 0.000 0.255 264 T C 1.698 176.453 174.700 0.092 0.000 1.035 264 T CA 0.303 62.429 62.100 0.045 0.000 0.941 264 T CB -0.070 68.827 68.868 0.048 0.000 1.026 264 T HN 0.654 nan 8.240 nan 0.000 0.533 265 A N 2.465 125.368 122.820 0.138 0.000 1.908 265 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 265 A C 2.345 180.079 177.584 0.250 0.000 1.181 265 A CA 1.809 54.042 52.037 0.327 0.000 0.627 265 A CB -0.660 18.538 19.000 0.332 0.000 0.818 265 A HN 0.518 nan 8.150 nan 0.000 0.445 266 K N -0.747 119.550 120.400 -0.172 0.000 2.217 266 K HA 0.067 4.387 4.320 -0.000 0.000 0.202 266 K C 2.014 178.586 176.600 -0.047 0.000 1.051 266 K CA 0.858 56.958 56.287 -0.312 0.000 0.952 266 K CB -0.205 32.008 32.500 -0.479 0.000 0.736 266 K HN 0.426 nan 8.250 nan 0.000 0.453 267 A N 0.026 122.839 122.820 -0.013 0.000 1.970 267 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 267 A C 2.025 179.618 177.584 0.015 0.000 1.170 267 A CA 0.965 53.001 52.037 -0.003 0.000 0.645 267 A CB -0.070 18.924 19.000 -0.011 0.000 0.816 267 A HN 0.123 nan 8.150 nan 0.000 0.447 268 V N -1.322 118.618 119.914 0.043 0.000 2.599 268 V HA 0.093 4.213 4.120 -0.000 0.000 0.245 268 V C 0.518 176.515 176.094 -0.161 0.000 1.046 268 V CA 0.659 62.912 62.300 -0.077 0.000 1.065 268 V CB -0.518 31.217 31.823 -0.147 0.000 0.703 268 V HN 0.417 nan 8.190 nan 0.000 0.464 269 F N -0.163 119.857 119.950 0.117 0.000 2.399 269 F HA 0.573 5.100 4.527 0.000 0.000 0.334 269 F C 1.374 177.234 175.800 0.100 0.000 1.097 269 F CA 0.135 58.220 58.000 0.142 0.000 1.076 269 F CB 1.355 40.491 39.000 0.227 0.000 1.162 269 F HN -0.037 nan 8.300 nan 0.000 0.495 270 G N 1.371 110.311 108.800 0.234 0.000 2.430 270 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 270 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 270 G C -0.515 174.249 174.900 -0.226 0.000 1.146 270 G CA 0.665 45.775 45.100 0.017 0.000 0.793 270 G HN 0.458 nan 8.290 nan 0.000 0.537 271 Y N -1.062 119.360 120.300 0.202 0.000 2.492 271 Y HA 0.591 5.141 4.550 -0.000 0.000 0.346 271 Y C 0.621 176.430 175.900 -0.151 0.000 0.997 271 Y CA -0.683 57.451 58.100 0.057 0.000 1.025 271 Y CB 2.004 40.464 38.460 -0.000 0.000 1.263 271 Y HN 0.156 nan 8.280 nan 0.000 0.454 272 G N 1.456 110.078 108.800 -0.298 0.000 2.613 272 G HA2 0.594 4.554 3.960 -0.000 0.000 0.303 272 G HA3 0.594 4.554 3.960 -0.000 0.000 0.303 272 G C -2.967 171.542 174.900 -0.651 0.000 1.312 272 G CA -2.236 42.196 45.100 -1.112 0.000 1.036 272 G HN 0.292 nan 8.290 nan 0.000 0.513 273 P HA 0.065 nan 4.420 nan 0.000 0.264 273 P C 0.107 177.233 177.300 -0.289 0.000 1.183 273 P CA 0.280 63.132 63.100 -0.415 0.000 0.763 273 P CB 0.707 32.169 31.700 -0.397 0.000 0.807 274 Q N 0.305 119.974 119.800 -0.218 0.000 2.352 274 Q HA 0.101 4.441 4.340 -0.000 0.000 0.212 274 Q C 0.785 176.706 176.000 -0.132 0.000 0.888 274 Q CA 0.761 56.471 55.803 -0.155 0.000 0.934 274 Q CB 0.386 29.040 28.738 -0.139 0.000 1.093 274 Q HN 0.619 nan 8.270 nan 0.000 0.523 275 T N -3.577 110.885 114.554 -0.153 0.000 2.838 275 T HA 0.324 4.674 4.350 -0.000 0.000 0.292 275 T C 0.038 174.639 174.700 -0.166 0.000 1.113 275 T CA -0.691 61.332 62.100 -0.128 0.000 1.008 275 T CB 1.549 70.355 68.868 -0.104 0.000 1.259 275 T HN -0.264 nan 8.240 nan 0.000 0.520 276 D N 0.547 120.871 120.400 -0.127 0.000 2.349 276 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 276 D C 1.099 177.306 176.300 -0.156 0.000 1.029 276 D CA 0.362 54.277 54.000 -0.142 0.000 0.879 276 D CB 0.176 40.938 40.800 -0.064 0.000 0.906 276 D HN 0.479 nan 8.370 nan 0.000 0.528 277 S N -0.055 115.564 115.700 -0.135 0.000 2.556 277 S HA 0.088 4.558 4.470 -0.000 0.000 0.216 277 S C 0.697 175.209 174.600 -0.147 0.000 0.970 277 S CA -0.182 57.982 58.200 -0.059 0.000 0.912 277 S CB 0.804 63.998 63.200 -0.011 0.000 0.790 277 S HN 0.246 nan 8.310 nan 0.000 0.504 278 Q N 0.305 119.889 119.800 -0.361 0.000 2.266 278 Q HA 0.554 4.894 4.340 -0.000 0.000 0.261 278 Q C -1.585 174.038 176.000 -0.628 0.000 0.985 278 Q CA -0.443 55.155 55.803 -0.341 0.000 0.873 278 Q CB 1.485 30.071 28.738 -0.253 0.000 1.306 278 Q HN 0.350 nan 8.270 nan 0.000 0.447 279 Y N -0.418 119.800 120.300 -0.136 0.000 2.421 279 Y HA 0.509 5.059 4.550 -0.000 0.000 0.339 279 Y C -0.421 175.424 175.900 -0.091 0.000 0.996 279 Y CA -1.137 56.952 58.100 -0.020 0.000 1.046 279 Y CB 1.821 40.395 38.460 0.189 0.000 1.226 279 Y HN 0.671 nan 8.280 nan 0.000 0.445 280 A N 4.553 127.361 122.820 -0.021 0.000 2.362 280 A HA 0.665 4.985 4.320 -0.000 0.000 0.276 280 A C -0.612 177.065 177.584 0.154 0.000 1.153 280 A CA -0.167 51.740 52.037 -0.216 0.000 0.813 280 A CB -0.290 18.408 19.000 -0.504 0.000 1.081 280 A HN 0.721 nan 8.150 nan 0.000 0.507 281 I N 3.427 124.150 120.570 0.255 0.000 2.389 281 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 281 I C -0.661 175.691 176.117 0.390 0.000 0.999 281 I CA -0.140 61.364 61.300 0.339 0.000 1.129 281 I CB 1.629 39.820 38.000 0.317 0.000 1.288 281 I HN 0.491 nan 8.210 nan 0.000 0.444 282 I N 6.818 127.581 120.570 0.321 0.000 2.389 282 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 282 I C -0.562 175.648 176.117 0.156 0.000 0.999 282 I CA -0.862 60.577 61.300 0.232 0.000 1.129 282 I CB 1.890 40.013 38.000 0.205 0.000 1.288 282 I HN 0.174 nan 8.210 nan 0.000 0.444 283 V N 7.080 127.059 119.914 0.108 0.000 2.370 283 V HA 0.462 4.582 4.120 -0.000 0.000 0.279 283 V C 0.167 176.246 176.094 -0.024 0.000 1.029 283 V CA -0.599 61.735 62.300 0.057 0.000 0.870 283 V CB 1.107 32.965 31.823 0.059 0.000 0.984 283 V HN 0.668 nan 8.190 nan 0.000 0.451 284 R N 3.749 124.242 120.500 -0.013 0.000 2.589 284 R HA 0.726 5.066 4.340 -0.000 0.000 0.293 284 R C -0.464 175.809 176.300 -0.045 0.000 0.963 284 R CA -0.854 55.223 56.100 -0.038 0.000 0.905 284 R CB 2.535 32.834 30.300 -0.003 0.000 1.144 284 R HN 0.630 nan 8.270 nan 0.000 0.459 285 R N 2.170 122.632 120.500 -0.063 0.000 2.514 285 R HA 0.157 4.497 4.340 -0.000 0.000 0.296 285 R C -0.932 175.367 176.300 -0.001 0.000 1.012 285 R CA -0.505 55.583 56.100 -0.021 0.000 0.897 285 R CB 0.847 31.133 30.300 -0.023 0.000 1.184 285 R HN 0.685 nan 8.270 nan 0.000 0.440 286 N N 4.021 122.730 118.700 0.016 0.000 2.696 286 N HA -0.200 4.540 4.740 -0.000 0.000 0.256 286 N C -0.958 174.558 175.510 0.011 0.000 1.031 286 N CA 1.719 54.781 53.050 0.019 0.000 0.730 286 N CB -0.766 37.741 38.487 0.033 0.000 0.894 286 N HN 0.929 nan 8.380 nan 0.000 0.544 287 D N -3.721 116.682 120.400 0.006 0.000 3.079 287 D HA -0.206 4.434 4.640 -0.000 0.000 0.214 287 D C 0.073 176.370 176.300 -0.004 0.000 1.145 287 D CA 1.692 55.693 54.000 0.003 0.000 0.958 287 D CB -1.266 39.537 40.800 0.006 0.000 1.117 287 D HN 0.754 nan 8.370 nan 0.000 0.416 288 A N 0.373 123.186 122.820 -0.012 0.000 2.330 288 A HA 0.658 4.978 4.320 -0.000 0.000 0.313 288 A C 0.296 177.852 177.584 -0.047 0.000 1.124 288 A CA -0.585 51.438 52.037 -0.022 0.000 0.774 288 A CB 0.979 19.970 19.000 -0.016 0.000 1.198 288 A HN 0.145 nan 8.150 nan 0.000 0.465 289 I N 3.360 123.903 120.570 -0.044 0.000 2.581 289 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 289 I C 1.416 177.480 176.117 -0.089 0.000 1.129 289 I CA 0.086 61.350 61.300 -0.061 0.000 1.397 289 I CB 0.842 38.809 38.000 -0.055 0.000 1.399 289 I HN 0.598 nan 8.210 nan 0.000 0.537 290 V N 2.272 122.084 119.914 -0.170 0.000 3.471 290 V HA 0.210 4.330 4.120 -0.000 0.000 0.258 290 V C 0.405 176.423 176.094 -0.127 0.000 1.192 290 V CA 0.338 62.482 62.300 -0.259 0.000 1.116 290 V CB -0.244 31.108 31.823 -0.784 0.000 0.792 290 V HN 0.878 nan 8.190 nan 0.000 0.459 291 Q N 0.705 120.469 119.800 -0.059 0.000 2.438 291 Q HA 0.593 4.933 4.340 -0.000 0.000 0.272 291 Q C -1.615 174.428 176.000 0.072 0.000 0.994 291 Q CA 0.124 55.968 55.803 0.069 0.000 0.887 291 Q CB 2.340 31.188 28.738 0.184 0.000 1.432 291 Q HN 0.597 nan 8.270 nan 0.000 0.392 292 S N 1.255 117.001 115.700 0.078 0.000 2.668 292 S HA 0.790 5.260 4.470 -0.000 0.000 0.277 292 S C -1.538 173.204 174.600 0.237 0.000 1.170 292 S CA -0.639 57.614 58.200 0.089 0.000 0.994 292 S CB 1.766 64.799 63.200 -0.279 0.000 1.051 292 S HN 0.618 nan 8.310 nan 0.000 0.484 293 V N 2.660 122.835 119.914 0.435 0.000 3.077 293 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 293 V C -1.449 174.720 176.094 0.125 0.000 1.276 293 V CA -0.583 61.888 62.300 0.285 0.000 0.993 293 V CB 2.254 34.074 31.823 -0.005 0.000 1.076 293 V HN 0.964 nan 8.190 nan 0.000 0.434 294 V N 7.153 127.042 119.914 -0.042 0.000 2.406 294 V HA 0.530 4.650 4.120 -0.000 0.000 0.272 294 V C 0.036 175.995 176.094 -0.225 0.000 1.043 294 V CA -0.125 62.055 62.300 -0.201 0.000 0.915 294 V CB 1.034 32.686 31.823 -0.285 0.000 0.988 294 V HN 0.664 nan 8.190 nan 0.000 0.466 295 L N 3.379 124.476 121.223 -0.210 0.000 2.309 295 L HA 0.708 5.048 4.340 -0.000 0.000 0.261 295 L C -0.090 176.667 176.870 -0.188 0.000 1.021 295 L CA -0.476 54.200 54.840 -0.274 0.000 0.823 295 L CB 2.381 44.223 42.059 -0.362 0.000 1.366 295 L HN 0.605 nan 8.230 nan 0.000 0.423 296 S N -1.362 114.235 115.700 -0.173 0.000 2.536 296 S HA 0.381 4.851 4.470 -0.000 0.000 0.298 296 S C 0.492 175.039 174.600 -0.088 0.000 1.083 296 S CA -0.222 57.922 58.200 -0.093 0.000 0.995 296 S CB 1.592 64.775 63.200 -0.029 0.000 1.058 296 S HN 0.743 nan 8.310 nan 0.000 0.488 297 T N 0.531 115.039 114.554 -0.077 0.000 3.129 297 T HA 0.267 4.617 4.350 -0.000 0.000 0.251 297 T C 0.400 175.223 174.700 0.206 0.000 1.117 297 T CA 0.108 62.189 62.100 -0.031 0.000 1.034 297 T CB -0.254 68.533 68.868 -0.134 0.000 0.968 297 T HN 0.463 nan 8.240 nan 0.000 0.526 298 K N 1.743 122.234 120.400 0.151 0.000 2.265 298 K HA 0.353 4.673 4.320 -0.000 0.000 0.267 298 K C -0.194 176.327 176.600 -0.131 0.000 0.994 298 K CA -0.838 55.459 56.287 0.018 0.000 0.860 298 K CB 0.870 33.360 32.500 -0.017 0.000 1.099 298 K HN 0.130 nan 8.250 nan 0.000 0.448 299 R N 1.886 122.077 120.500 -0.514 0.000 2.583 299 R HA -0.029 4.311 4.340 -0.000 0.000 0.274 299 R C 0.869 177.000 176.300 -0.283 0.000 0.998 299 R CA 1.467 57.128 56.100 -0.731 0.000 1.081 299 R CB 0.197 30.104 30.300 -0.655 0.000 0.940 299 R HN 1.083 nan 8.270 nan 0.000 0.413 300 G N 1.429 110.121 108.800 -0.181 0.000 2.225 300 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 300 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 300 G C 0.492 175.365 174.900 -0.045 0.000 0.988 300 G CA -0.141 44.908 45.100 -0.085 0.000 0.625 300 G HN 0.903 nan 8.290 nan 0.000 0.527 301 G N 0.118 108.898 108.800 -0.033 0.000 2.467 301 G HA2 0.566 4.526 3.960 -0.000 0.000 0.257 301 G HA3 0.566 4.526 3.960 -0.000 0.000 0.257 301 G C -0.121 174.769 174.900 -0.016 0.000 1.227 301 G CA 0.208 45.291 45.100 -0.028 0.000 0.835 301 G HN 0.543 nan 8.290 nan 0.000 0.556 302 K N 0.406 120.785 120.400 -0.035 0.000 2.480 302 K HA 0.351 4.671 4.320 -0.000 0.000 0.258 302 K C -0.799 175.765 176.600 -0.060 0.000 0.990 302 K CA -0.965 55.304 56.287 -0.029 0.000 0.857 302 K CB 1.979 34.468 32.500 -0.019 0.000 1.384 302 K HN 0.640 nan 8.250 nan 0.000 0.446 303 D N 0.018 120.387 120.400 -0.052 0.000 2.447 303 D HA 0.028 4.668 4.640 -0.000 0.000 0.265 303 D C 0.872 177.077 176.300 -0.158 0.000 1.250 303 D CA -0.396 53.545 54.000 -0.097 0.000 1.046 303 D CB 0.454 41.222 40.800 -0.054 0.000 1.095 303 D HN 0.525 nan 8.370 nan 0.000 0.555 304 I N -1.190 119.193 120.570 -0.313 0.000 2.916 304 I HA -0.196 3.974 4.170 -0.000 0.000 0.267 304 I C 0.481 176.317 176.117 -0.470 0.000 1.263 304 I CA 0.708 61.741 61.300 -0.445 0.000 1.471 304 I CB -0.064 37.558 38.000 -0.631 0.000 1.089 304 I HN 0.277 nan 8.210 nan 0.000 0.468 305 Y N 0.279 120.558 120.300 -0.035 0.000 2.571 305 Y HA 0.164 4.714 4.550 0.000 0.000 0.275 305 Y C 0.579 176.470 175.900 -0.015 0.000 1.179 305 Y CA -0.992 57.095 58.100 -0.022 0.000 1.242 305 Y CB -0.453 38.001 38.460 -0.011 0.000 1.126 305 Y HN 0.138 nan 8.280 nan 0.000 0.524 306 D N -0.562 119.870 120.400 0.055 0.000 3.012 306 D HA -0.201 4.439 4.640 -0.000 0.000 0.222 306 D C 0.239 176.571 176.300 0.053 0.000 1.167 306 D CA 1.117 55.138 54.000 0.036 0.000 0.854 306 D CB -1.203 39.618 40.800 0.035 0.000 1.107 306 D HN 0.282 nan 8.370 nan 0.000 0.421 307 S N 0.159 115.906 115.700 0.079 0.000 2.545 307 S HA 0.171 4.641 4.470 -0.000 0.000 0.275 307 S C 0.190 174.828 174.600 0.063 0.000 1.299 307 S CA -0.556 57.693 58.200 0.082 0.000 1.048 307 S CB 0.936 64.207 63.200 0.117 0.000 0.938 307 S HN 0.218 nan 8.310 nan 0.000 0.496 308 N N 3.522 122.265 118.700 0.072 0.000 2.434 308 N HA 0.029 4.769 4.740 -0.000 0.000 0.268 308 N C 0.573 176.139 175.510 0.093 0.000 1.256 308 N CA 0.099 53.196 53.050 0.079 0.000 0.914 308 N CB -0.023 38.518 38.487 0.090 0.000 1.088 308 N HN 0.747 nan 8.380 nan 0.000 0.478 309 I N 0.925 121.520 120.570 0.042 0.000 4.009 309 I HA 0.243 4.413 4.170 -0.000 0.000 0.331 309 I C -0.102 175.992 176.117 -0.039 0.000 1.462 309 I CA -0.846 60.421 61.300 -0.055 0.000 1.117 309 I CB -0.312 37.605 38.000 -0.139 0.000 1.091 309 I HN 0.213 nan 8.210 nan 0.000 0.410 310 Y N 2.568 122.832 120.300 -0.061 0.000 2.544 310 Y HA 0.214 4.764 4.550 0.000 0.000 0.330 310 Y C 1.213 177.096 175.900 -0.028 0.000 1.136 310 Y CA -0.427 57.638 58.100 -0.057 0.000 1.417 310 Y CB 0.625 39.069 38.460 -0.026 0.000 1.229 310 Y HN 0.152 nan 8.280 nan 0.000 0.532 311 I N 3.789 123.992 120.570 -0.612 0.000 2.087 311 I HA -0.418 3.752 4.170 -0.000 0.000 0.240 311 I C 1.526 177.481 176.117 -0.270 0.000 1.054 311 I CA 2.252 63.321 61.300 -0.385 0.000 1.311 311 I CB -0.229 37.568 38.000 -0.338 0.000 1.024 311 I HN 0.677 nan 8.210 nan 0.000 0.402 312 D N 0.474 120.493 120.400 -0.635 0.000 2.144 312 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 312 D C 1.803 178.066 176.300 -0.062 0.000 0.984 312 D CA 1.179 55.043 54.000 -0.227 0.000 0.834 312 D CB -0.241 40.479 40.800 -0.134 0.000 0.955 312 D HN 0.308 nan 8.370 nan 0.000 0.465 313 D N -0.347 120.033 120.400 -0.033 0.000 2.097 313 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 313 D C 1.704 178.009 176.300 0.008 0.000 0.989 313 D CA 0.495 54.546 54.000 0.085 0.000 0.827 313 D CB -0.468 40.453 40.800 0.201 0.000 0.966 313 D HN 0.171 nan 8.370 nan 0.000 0.456 314 F N 0.437 120.259 119.950 -0.213 0.000 2.095 314 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 314 F C 1.940 177.472 175.800 -0.446 0.000 1.104 314 F CA 1.415 59.200 58.000 -0.359 0.000 1.232 314 F CB -0.314 38.357 39.000 -0.548 0.000 0.987 314 F HN -0.139 nan 8.300 nan 0.000 0.475 315 F N 0.161 119.966 119.950 -0.242 0.000 2.234 315 F HA 0.097 4.624 4.527 -0.000 0.000 0.296 315 F C 2.548 178.146 175.800 -0.335 0.000 1.089 315 F CA 0.940 58.619 58.000 -0.535 0.000 1.343 315 F CB -1.400 36.932 39.000 -1.113 0.000 1.040 315 F HN 0.033 nan 8.300 nan 0.000 0.498 316 A N 0.123 122.948 122.820 0.008 0.000 1.972 316 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 316 A C 1.975 179.603 177.584 0.074 0.000 1.169 316 A CA 1.459 53.605 52.037 0.181 0.000 0.635 316 A CB -0.622 18.475 19.000 0.163 0.000 0.810 316 A HN 0.349 nan 8.150 nan 0.000 0.446 317 K N -1.201 119.172 120.400 -0.045 0.000 2.458 317 K HA 0.269 4.589 4.320 -0.000 0.000 0.194 317 K C 0.749 177.268 176.600 -0.134 0.000 1.024 317 K CA 0.413 56.653 56.287 -0.079 0.000 1.108 317 K CB -0.034 32.406 32.500 -0.099 0.000 0.846 317 K HN 0.642 nan 8.250 nan 0.000 0.518 318 G N 0.937 109.653 108.800 -0.140 0.000 2.165 318 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.226 318 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.226 318 G C 0.646 175.369 174.900 -0.296 0.000 1.035 318 G CA -0.093 44.929 45.100 -0.131 0.000 0.744 318 G HN 0.443 nan 8.290 nan 0.000 0.501 319 G N -0.740 107.661 108.800 -0.665 0.000 2.534 319 G HA2 0.355 4.315 3.960 -0.000 0.000 0.217 319 G HA3 0.355 4.315 3.960 -0.000 0.000 0.217 319 G C 0.727 175.299 174.900 -0.545 0.000 1.128 319 G CA 1.549 45.939 45.100 -1.184 0.000 0.784 319 G HN 1.452 nan 8.290 nan 0.000 0.542 320 S N -0.973 114.626 115.700 -0.168 0.000 2.536 320 S HA 0.453 4.923 4.470 -0.000 0.000 0.287 320 S C 0.240 174.899 174.600 0.099 0.000 1.101 320 S CA -0.660 57.631 58.200 0.152 0.000 0.950 320 S CB 1.642 65.130 63.200 0.480 0.000 1.056 320 S HN 0.074 nan 8.310 nan 0.000 0.481 321 E N 2.619 122.852 120.200 0.055 0.000 2.474 321 E HA 0.111 4.461 4.350 -0.000 0.000 0.195 321 E C -0.120 176.299 176.600 -0.303 0.000 1.039 321 E CA 0.503 56.813 56.400 -0.151 0.000 0.881 321 E CB 0.212 29.729 29.700 -0.305 0.000 0.970 321 E HN 0.761 nan 8.360 nan 0.000 0.486 322 Y N -0.161 120.226 120.300 0.144 0.000 2.701 322 Y HA 0.263 4.813 4.550 -0.000 0.000 0.275 322 Y C 1.339 177.293 175.900 0.090 0.000 1.133 322 Y CA -0.272 57.909 58.100 0.135 0.000 1.241 322 Y CB 0.769 39.319 38.460 0.150 0.000 1.389 322 Y HN -0.100 nan 8.280 nan 0.000 0.486 323 I N -3.785 116.950 120.570 0.275 0.000 3.145 323 I HA 0.622 4.792 4.170 -0.000 0.000 0.313 323 I C -1.652 174.480 176.117 0.025 0.000 1.122 323 I CA -1.175 60.206 61.300 0.136 0.000 0.987 323 I CB 3.007 41.084 38.000 0.128 0.000 1.236 323 I HN -0.143 nan 8.210 nan 0.000 0.453 324 F N 1.680 121.423 119.950 -0.345 0.000 2.588 324 F HA 0.887 5.414 4.527 -0.000 0.000 0.310 324 F C -0.579 174.783 175.800 -0.729 0.000 1.082 324 F CA -0.285 57.344 58.000 -0.618 0.000 0.929 324 F CB 2.171 40.995 39.000 -0.293 0.000 1.254 324 F HN 0.910 nan 8.300 nan 0.000 0.455 325 A N 2.004 124.169 122.820 -1.091 0.000 2.609 325 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 325 A C -1.412 176.085 177.584 -0.145 0.000 1.096 325 A CA -0.574 51.197 52.037 -0.443 0.000 0.684 325 A CB 1.785 20.549 19.000 -0.393 0.000 1.282 325 A HN 0.703 nan 8.150 nan 0.000 0.412 326 T N -0.863 113.739 114.554 0.080 0.000 2.906 326 T HA 0.580 4.930 4.350 -0.000 0.000 0.295 326 T C 0.801 175.598 174.700 0.162 0.000 1.061 326 T CA 0.439 62.602 62.100 0.106 0.000 1.000 326 T CB 1.553 70.519 68.868 0.163 0.000 1.103 326 T HN 1.708 nan 8.240 nan 0.000 0.486 327 A N 2.470 125.315 122.820 0.042 0.000 2.119 327 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 327 A C 1.134 178.824 177.584 0.177 0.000 1.152 327 A CA 0.420 52.497 52.037 0.067 0.000 0.708 327 A CB -0.458 18.534 19.000 -0.014 0.000 0.805 327 A HN 0.787 nan 8.150 nan 0.000 0.460 328 Q N 0.637 120.530 119.800 0.155 0.000 2.289 328 Q HA 0.075 4.415 4.340 -0.000 0.000 0.273 328 Q C -0.337 175.726 176.000 0.104 0.000 1.029 328 Q CA 0.076 55.957 55.803 0.131 0.000 0.896 328 Q CB 0.083 28.890 28.738 0.116 0.000 1.182 328 Q HN 0.476 nan 8.270 nan 0.000 0.385 329 N N 2.384 121.135 118.700 0.085 0.000 2.741 329 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 329 N C -1.318 174.199 175.510 0.013 0.000 1.112 329 N CA 0.817 53.885 53.050 0.029 0.000 0.750 329 N CB -1.038 37.426 38.487 -0.038 0.000 1.119 329 N HN 0.683 nan 8.380 nan 0.000 0.561 330 W N 2.823 124.051 121.300 -0.121 0.000 2.469 330 W HA 0.188 4.848 4.660 -0.000 0.000 0.321 330 W C -2.094 174.339 176.519 -0.143 0.000 1.415 330 W CA -1.105 56.119 57.345 -0.201 0.000 1.308 330 W CB 0.053 29.388 29.460 -0.207 0.000 1.368 330 W HN 0.015 nan 8.180 nan 0.000 0.546 331 P HA -0.023 nan 4.420 nan 0.000 0.267 331 P C -0.606 176.863 177.300 0.282 0.000 1.209 331 P CA 0.570 63.706 63.100 0.062 0.000 0.763 331 P CB 0.442 32.151 31.700 0.016 0.000 0.816 332 E N 2.191 122.555 120.200 0.273 0.000 2.493 332 E HA 0.188 4.538 4.350 -0.000 0.000 0.255 332 E C 1.198 178.016 176.600 0.364 0.000 0.999 332 E CA 0.738 57.340 56.400 0.337 0.000 0.934 332 E CB -0.262 29.568 29.700 0.216 0.000 0.940 332 E HN 0.784 nan 8.360 nan 0.000 0.473 333 G N 3.780 112.902 108.800 0.536 0.000 2.143 333 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 333 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 333 G C 0.022 175.191 174.900 0.448 0.000 0.991 333 G CA -0.143 45.215 45.100 0.429 0.000 0.689 333 G HN 0.567 nan 8.290 nan 0.000 0.522 334 F N 2.341 122.512 119.950 0.370 0.000 2.608 334 F HA 0.474 5.001 4.527 -0.000 0.000 0.380 334 F C 0.514 176.468 175.800 0.257 0.000 1.083 334 F CA 0.884 58.981 58.000 0.162 0.000 1.266 334 F CB 0.735 39.649 39.000 -0.144 0.000 1.076 334 F HN 0.086 nan 8.300 nan 0.000 0.574 335 S N 3.364 118.755 115.700 -0.515 0.000 2.547 335 S HA 0.877 5.347 4.470 -0.000 0.000 0.281 335 S C -0.248 173.945 174.600 -0.679 0.000 1.118 335 S CA -0.281 57.719 58.200 -0.334 0.000 0.947 335 S CB 1.581 64.739 63.200 -0.070 0.000 1.053 335 S HN 1.187 nan 8.310 nan 0.000 0.482 336 G N 1.191 109.811 108.800 -0.301 0.000 2.316 336 G HA2 0.447 4.407 3.960 -0.000 0.000 0.296 336 G HA3 0.447 4.407 3.960 -0.000 0.000 0.296 336 G C -2.112 172.908 174.900 0.200 0.000 1.399 336 G CA -0.820 44.236 45.100 -0.072 0.000 0.833 336 G HN 0.632 nan 8.290 nan 0.000 0.565 337 I N 0.617 121.321 120.570 0.224 0.000 2.378 337 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 337 I C -0.263 176.008 176.117 0.257 0.000 0.992 337 I CA -0.715 60.702 61.300 0.195 0.000 1.154 337 I CB 1.757 39.815 38.000 0.096 0.000 1.315 337 I HN 0.197 nan 8.210 nan 0.000 0.448 338 L N 5.999 127.342 121.223 0.199 0.000 2.280 338 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 338 L C -0.167 176.761 176.870 0.097 0.000 1.023 338 L CA -0.474 54.457 54.840 0.151 0.000 0.819 338 L CB 1.338 43.436 42.059 0.066 0.000 1.212 338 L HN 0.546 nan 8.230 nan 0.000 0.420 339 T N 4.653 119.260 114.554 0.088 0.000 2.771 339 T HA 0.503 4.853 4.350 -0.000 0.000 0.291 339 T C 0.130 174.855 174.700 0.041 0.000 0.954 339 T CA -0.367 61.766 62.100 0.055 0.000 1.045 339 T CB 0.823 69.717 68.868 0.043 0.000 0.917 339 T HN 0.285 nan 8.240 nan 0.000 0.484 340 L N 3.201 124.446 121.223 0.037 0.000 2.334 340 L HA 0.750 5.090 4.340 -0.000 0.000 0.275 340 L C 0.575 177.461 176.870 0.027 0.000 1.036 340 L CA -0.633 54.226 54.840 0.031 0.000 0.807 340 L CB 1.445 43.528 42.059 0.040 0.000 1.231 340 L HN 0.814 nan 8.230 nan 0.000 0.438 341 S N -0.625 115.088 115.700 0.022 0.000 2.672 341 S HA 0.758 5.228 4.470 -0.000 0.000 0.271 341 S C 0.200 174.811 174.600 0.018 0.000 1.171 341 S CA -0.073 58.139 58.200 0.020 0.000 0.817 341 S CB 1.633 64.843 63.200 0.017 0.000 1.150 341 S HN 1.119 nan 8.310 nan 0.000 0.478 342 G N -0.401 108.410 108.800 0.019 0.000 2.157 342 G HA2 0.023 3.983 3.960 -0.000 0.000 0.248 342 G HA3 0.023 3.983 3.960 -0.000 0.000 0.248 342 G C 0.676 175.584 174.900 0.013 0.000 0.979 342 G CA 0.142 45.251 45.100 0.014 0.000 0.650 342 G HN 1.660 nan 8.290 nan 0.000 0.529 343 G N -0.279 108.533 108.800 0.020 0.000 2.340 343 G HA2 0.509 4.469 3.960 -0.000 0.000 0.245 343 G HA3 0.509 4.469 3.960 -0.000 0.000 0.245 343 G C -0.144 174.767 174.900 0.018 0.000 1.294 343 G CA 0.186 45.299 45.100 0.022 0.000 0.896 343 G HN 0.881 nan 8.290 nan 0.000 0.522 344 L N 1.284 122.515 121.223 0.014 0.000 2.472 344 L HA 0.372 4.712 4.340 -0.000 0.000 0.260 344 L C -0.112 176.764 176.870 0.010 0.000 0.963 344 L CA -0.756 54.090 54.840 0.010 0.000 0.829 344 L CB 2.542 44.603 42.059 0.003 0.000 1.348 344 L HN 0.499 nan 8.230 nan 0.000 0.408 345 S N 0.500 116.206 115.700 0.010 0.000 2.565 345 S HA 0.348 4.818 4.470 -0.000 0.000 0.290 345 S C -0.253 174.350 174.600 0.003 0.000 1.150 345 S CA -0.387 57.819 58.200 0.009 0.000 1.058 345 S CB 1.851 65.057 63.200 0.011 0.000 1.032 345 S HN 0.551 nan 8.310 nan 0.000 0.510 346 S N 2.425 118.126 115.700 0.001 0.000 2.481 346 S HA 0.066 4.536 4.470 -0.000 0.000 0.276 346 S C 1.521 176.120 174.600 -0.000 0.000 1.247 346 S CA -0.609 57.589 58.200 -0.002 0.000 1.053 346 S CB -0.090 63.108 63.200 -0.005 0.000 0.925 346 S HN 0.761 nan 8.310 nan 0.000 0.491 347 N N 4.950 123.650 118.700 0.000 0.000 2.069 347 N HA -0.223 4.517 4.740 -0.000 0.000 0.196 347 N C 1.707 177.218 175.510 0.001 0.000 1.024 347 N CA 1.939 54.990 53.050 0.002 0.000 0.869 347 N CB -0.469 38.019 38.487 0.001 0.000 1.035 347 N HN 0.766 nan 8.380 nan 0.000 0.434 348 A N 0.581 123.400 122.820 -0.001 0.000 2.067 348 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 348 A C 1.876 179.458 177.584 -0.004 0.000 1.158 348 A CA 1.058 53.093 52.037 -0.002 0.000 0.661 348 A CB -0.144 18.853 19.000 -0.004 0.000 0.801 348 A HN 0.359 nan 8.150 nan 0.000 0.452 349 E N -0.212 119.985 120.200 -0.005 0.000 2.400 349 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 349 E C 0.202 176.796 176.600 -0.009 0.000 1.012 349 E CA 0.045 56.441 56.400 -0.008 0.000 0.875 349 E CB -0.150 29.545 29.700 -0.008 0.000 0.859 349 E HN 0.336 nan 8.360 nan 0.000 0.498 350 V N 3.041 122.953 119.914 -0.003 0.000 2.585 350 V HA 0.032 4.152 4.120 -0.000 0.000 0.296 350 V C 0.817 176.911 176.094 0.000 0.000 1.035 350 V CA 0.261 62.561 62.300 0.001 0.000 1.084 350 V CB 0.762 32.591 31.823 0.009 0.000 0.953 350 V HN 0.217 nan 8.190 nan 0.000 0.483 351 T N 1.766 116.319 114.554 -0.002 0.000 2.950 351 T HA 0.652 5.002 4.350 -0.000 0.000 0.288 351 T C 1.099 175.806 174.700 0.012 0.000 1.035 351 T CA -0.146 61.953 62.100 -0.002 0.000 1.028 351 T CB 1.920 70.777 68.868 -0.017 0.000 1.109 351 T HN 0.708 nan 8.240 nan 0.000 0.514 352 A N 0.985 123.813 122.820 0.012 0.000 1.978 352 A HA 0.145 4.465 4.320 -0.000 0.000 0.220 352 A C 2.352 179.949 177.584 0.022 0.000 1.170 352 A CA 1.908 53.959 52.037 0.024 0.000 0.636 352 A CB -1.638 17.367 19.000 0.009 0.000 0.810 352 A HN 1.147 nan 8.150 nan 0.000 0.448 353 G N -0.183 108.618 108.800 0.002 0.000 2.422 353 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 353 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 353 G C 1.112 176.021 174.900 0.016 0.000 1.146 353 G CA 1.143 46.241 45.100 -0.004 0.000 0.769 353 G HN 0.484 nan 8.290 nan 0.000 0.547 354 D N 0.548 120.958 120.400 0.016 0.000 2.144 354 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 354 D C 2.648 178.992 176.300 0.073 0.000 0.984 354 D CA 0.452 54.469 54.000 0.029 0.000 0.834 354 D CB -0.173 40.636 40.800 0.015 0.000 0.955 354 D HN 0.322 nan 8.370 nan 0.000 0.465 355 L N -0.084 121.197 121.223 0.097 0.000 2.056 355 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 355 L C 2.439 179.476 176.870 0.278 0.000 1.078 355 L CA 0.668 55.614 54.840 0.176 0.000 0.749 355 L CB -0.372 41.806 42.059 0.197 0.000 0.901 355 L HN 0.023 nan 8.230 nan 0.000 0.433 356 M N 0.394 120.101 119.600 0.179 0.000 2.108 356 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 356 M C 2.092 178.495 176.300 0.171 0.000 1.066 356 M CA 1.794 57.172 55.300 0.130 0.000 1.107 356 M CB -0.395 32.193 32.600 -0.019 0.000 1.356 356 M HN 0.170 nan 8.290 nan 0.000 0.406 357 E N -0.972 119.301 120.200 0.122 0.000 2.268 357 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 357 E C 1.400 178.083 176.600 0.139 0.000 0.995 357 E CA 0.930 57.397 56.400 0.111 0.000 0.836 357 E CB -0.050 29.695 29.700 0.074 0.000 0.763 357 E HN 0.624 nan 8.360 nan 0.000 0.491 358 A N 0.378 123.293 122.820 0.159 0.000 2.238 358 A HA -0.031 4.289 4.320 -0.000 0.000 0.210 358 A C 1.571 179.241 177.584 0.143 0.000 1.179 358 A CA -0.389 51.722 52.037 0.124 0.000 0.827 358 A CB -0.711 18.339 19.000 0.083 0.000 0.856 358 A HN 0.565 nan 8.150 nan 0.000 0.488 359 W N 1.703 123.012 121.300 0.015 0.000 2.424 359 W HA -0.104 4.556 4.660 0.000 0.000 0.264 359 W C -0.684 175.842 176.519 0.012 0.000 1.229 359 W CA 1.153 58.505 57.345 0.012 0.000 1.208 359 W CB 0.031 29.497 29.460 0.010 0.000 1.127 359 W HN 0.326 nan 8.180 nan 0.000 0.588 360 D N 0.000 120.489 120.400 0.148 0.000 6.856 360 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 360 D CA 0.000 54.048 54.000 0.079 0.000 0.868 360 D CB 0.000 40.853 40.800 0.088 0.000 0.688 360 D HN 0.000 nan 8.370 nan 0.000 0.683