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 1d5l_1_C DATA FIRST_RESID 113 DATA SEQUENCE VNcETScVQQ PPcFPLKIPP NDPRIKNQAD cIPFFRSXPA CPGSNITIRN DATA SEQUENCE QINALTSFVD ASMVYGSEEP LARNLRNMSN QLGLLAVNQR FQDNGRALLP DATA SEQUENCE FDNLHDDPcL LTNRSARIPc FLAGDTRSSE MPELTSMHTL LLREHNRLAT DATA SEQUENCE ELKSLNPRWD GERLYQEARK IVGAMVQIIT YRDYLPLVLG PTAMRKYLPT DATA SEQUENCE YRSYNDSVDP RIANVFTNAF RYGHTLIQPF MFRLDNRYQP MEPNPRVPLS DATA SEQUENCE RVFFASWRVV LEGGIDPILR GLMATPAKLN RQNQIAVDEI RERLFEQVMR DATA SEQUENCE IGLDLPALNM QRSRDHGLPG YNAWRRFcGL PQPETVGQLG TVLRNLKLAR DATA SEQUENCE KLMEQYGTPN NIDIWMGGVS EPLKRKGRVG PLLAcIIGTQ FRKLRDGDRF DATA SEQUENCE WWENEGVFSM QQRQALAQIS LPRIIcDNTG ITTVSKNNIF MSNSYPRDFV DATA SEQUENCE NcSTLPALNL ASWREA 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 113 V HA 0.000 nan 4.120 nan 0.000 0.244 113 V C 0.000 176.081 176.094 -0.021 0.000 1.182 113 V CA 0.000 62.302 62.300 0.004 0.000 1.235 113 V CB 0.000 31.839 31.823 0.026 0.000 1.184 114 N N 0.718 119.422 118.700 0.006 0.000 2.696 114 N HA -0.215 4.501 4.740 -0.040 0.000 0.306 114 N C 0.723 176.135 175.510 -0.163 0.000 1.240 114 N CA 0.988 54.036 53.050 -0.003 0.000 0.704 114 N CB -0.232 38.272 38.487 0.028 0.000 1.027 114 N HN 0.741 nan 8.380 nan 0.000 0.544 115 c N 2.319 120.624 118.600 -0.492 0.000 2.449 115 c HA -0.044 4.502 4.570 -0.040 0.000 0.283 115 c C 1.950 175.784 174.090 -0.427 0.000 1.453 115 c CA 0.263 56.178 56.329 -0.691 0.000 1.779 115 c CB -0.682 40.929 42.510 -1.497 0.000 1.779 115 c HN 0.691 nan 8.230 nan 0.000 0.546 116 E N 0.541 120.608 120.200 -0.221 0.000 2.385 116 E HA -0.069 4.257 4.350 -0.040 0.000 0.194 116 E C 1.861 178.445 176.600 -0.026 0.000 1.013 116 E CA 1.412 57.793 56.400 -0.033 0.000 0.866 116 E CB 0.008 29.769 29.700 0.101 0.000 0.832 116 E HN 0.818 nan 8.360 nan 0.000 0.500 117 T N -2.235 112.295 114.554 -0.040 0.000 3.040 117 T HA 0.156 4.482 4.350 -0.040 0.000 0.266 117 T C 0.383 175.063 174.700 -0.032 0.000 1.005 117 T CA -0.153 61.933 62.100 -0.024 0.000 0.906 117 T CB 0.522 69.384 68.868 -0.009 0.000 1.082 117 T HN 0.043 nan 8.240 nan 0.000 0.531 118 S N -1.092 114.578 115.700 -0.051 0.000 2.638 118 S HA 0.521 4.967 4.470 -0.040 0.000 0.274 118 S C -0.215 174.354 174.600 -0.051 0.000 1.157 118 S CA -0.683 57.491 58.200 -0.043 0.000 0.826 118 S CB 1.396 64.575 63.200 -0.035 0.000 1.139 118 S HN 0.177 nan 8.310 nan 0.000 0.474 119 c N 1.606 120.184 118.600 -0.037 0.000 3.000 119 c HA 0.460 5.006 4.570 -0.040 0.000 0.286 119 c C 0.272 174.349 174.090 -0.023 0.000 1.343 119 c CA -0.317 55.991 56.329 -0.036 0.000 1.742 119 c CB -0.985 41.505 42.510 -0.034 0.000 2.200 119 c HN 0.658 nan 8.230 nan 0.000 0.621 120 V N 2.333 122.235 119.914 -0.019 0.000 2.529 120 V HA 0.027 4.123 4.120 -0.040 0.000 0.292 120 V C 0.503 176.603 176.094 0.010 0.000 1.028 120 V CA 0.581 62.878 62.300 -0.005 0.000 1.074 120 V CB 0.635 32.455 31.823 -0.005 0.000 0.958 120 V HN 0.524 nan 8.190 nan 0.000 0.481 121 Q N 6.079 125.897 119.800 0.030 0.000 2.472 121 Q HA 0.337 4.653 4.340 -0.040 0.000 0.227 121 Q C -0.279 175.754 176.000 0.056 0.000 1.156 121 Q CA -0.301 55.542 55.803 0.067 0.000 0.924 121 Q CB 0.316 29.112 28.738 0.097 0.000 1.354 121 Q HN 0.898 nan 8.270 nan 0.000 0.525 122 Q N 2.264 122.094 119.800 0.051 0.000 2.391 122 Q HA 0.559 4.875 4.340 -0.040 0.000 0.279 122 Q C -2.887 173.142 176.000 0.049 0.000 1.028 122 Q CA -2.469 53.358 55.803 0.040 0.000 0.836 122 Q CB 1.405 30.159 28.738 0.025 0.000 1.414 122 Q HN 0.258 nan 8.270 nan 0.000 0.397 123 P HA -0.039 nan 4.420 nan 0.000 0.263 123 P C -1.989 175.351 177.300 0.066 0.000 1.168 123 P CA -0.263 62.874 63.100 0.061 0.000 0.759 123 P CB 0.203 31.930 31.700 0.045 0.000 0.782 124 P HA 0.141 nan 4.420 nan 0.000 0.259 124 P C -0.790 176.608 177.300 0.163 0.000 1.530 124 P CA 0.008 63.190 63.100 0.136 0.000 1.022 124 P CB 0.013 31.822 31.700 0.181 0.000 1.514 125 c N 0.214 118.877 118.600 0.105 0.000 2.459 125 c HA 0.514 5.060 4.570 -0.040 0.000 0.374 125 c C 0.306 174.571 174.090 0.293 0.000 1.241 125 c CA -0.372 56.026 56.329 0.114 0.000 2.352 125 c CB -0.419 42.073 42.510 -0.030 0.000 2.490 125 c HN 0.305 nan 8.230 nan 0.000 0.583 126 F N 4.183 124.251 119.950 0.196 0.000 2.627 126 F HA 0.360 4.857 4.527 -0.051 0.000 0.344 126 F C -2.352 173.450 175.800 0.002 0.000 1.505 126 F CA -3.014 55.046 58.000 0.100 0.000 1.111 126 F CB 0.255 39.318 39.000 0.105 0.000 1.585 126 F HN 0.405 nan 8.300 nan 0.000 0.582 127 P HA -0.005 nan 4.420 nan 0.000 0.265 127 P C -0.411 176.669 177.300 -0.367 0.000 1.187 127 P CA -0.037 62.979 63.100 -0.141 0.000 0.766 127 P CB 1.204 32.862 31.700 -0.071 0.000 0.820 128 L N 3.672 124.695 121.223 -0.332 0.000 2.369 128 L HA 0.162 4.478 4.340 -0.040 0.000 0.279 128 L C 1.336 178.073 176.870 -0.222 0.000 1.108 128 L CA 0.444 55.068 54.840 -0.360 0.000 0.852 128 L CB -0.445 41.448 42.059 -0.277 0.000 1.169 128 L HN 0.245 nan 8.230 nan 0.000 0.452 129 K N 3.400 123.673 120.400 -0.212 0.000 2.355 129 K HA 0.279 4.576 4.320 -0.040 0.000 0.270 129 K C -0.404 176.130 176.600 -0.110 0.000 1.003 129 K CA -0.411 55.799 56.287 -0.129 0.000 0.957 129 K CB 0.708 33.146 32.500 -0.103 0.000 0.939 129 K HN 0.329 nan 8.250 nan 0.000 0.482 130 I N 4.717 125.239 120.570 -0.080 0.000 2.359 130 I HA 0.242 4.388 4.170 -0.040 0.000 0.294 130 I C -1.776 174.306 176.117 -0.059 0.000 0.987 130 I CA -3.057 58.202 61.300 -0.069 0.000 1.225 130 I CB 0.701 38.667 38.000 -0.056 0.000 1.366 130 I HN 0.486 nan 8.210 nan 0.000 0.466 131 P HA 0.310 nan 4.420 nan 0.000 0.274 131 P C -2.774 174.502 177.300 -0.040 0.000 1.237 131 P CA -1.565 61.504 63.100 -0.051 0.000 0.793 131 P CB -0.195 31.471 31.700 -0.056 0.000 0.977 132 P HA 0.071 nan 4.420 nan 0.000 0.268 132 P C -0.227 177.057 177.300 -0.026 0.000 1.205 132 P CA 0.402 63.486 63.100 -0.027 0.000 0.771 132 P CB -0.311 31.375 31.700 -0.024 0.000 0.858 133 N N -1.026 117.660 118.700 -0.023 0.000 2.776 133 N HA -0.187 4.529 4.740 -0.040 0.000 0.250 133 N C -0.171 175.325 175.510 -0.022 0.000 1.112 133 N CA 0.347 53.385 53.050 -0.020 0.000 0.733 133 N CB -1.275 37.202 38.487 -0.018 0.000 1.097 133 N HN 0.598 nan 8.380 nan 0.000 0.558 134 D N 0.927 121.311 120.400 -0.026 0.000 2.488 134 D HA -0.028 4.588 4.640 -0.040 0.000 0.238 134 D C -0.912 175.374 176.300 -0.023 0.000 1.138 134 D CA -1.065 52.918 54.000 -0.028 0.000 0.873 134 D CB 0.907 41.687 40.800 -0.034 0.000 1.183 134 D HN 0.142 nan 8.370 nan 0.000 0.458 135 P HA -0.092 nan 4.420 nan 0.000 0.226 135 P C 1.005 178.296 177.300 -0.016 0.000 1.153 135 P CA 0.906 63.996 63.100 -0.016 0.000 0.777 135 P CB 0.472 32.164 31.700 -0.015 0.000 0.794 136 R N -0.358 120.131 120.500 -0.019 0.000 2.197 136 R HA 0.239 4.556 4.340 -0.040 0.000 0.188 136 R C 0.961 177.250 176.300 -0.018 0.000 1.015 136 R CA 0.076 56.165 56.100 -0.017 0.000 1.132 136 R CB 0.171 30.459 30.300 -0.019 0.000 1.134 136 R HN -0.025 nan 8.270 nan 0.000 0.560 137 I N 3.350 123.906 120.570 -0.024 0.000 2.241 137 I HA 0.117 4.263 4.170 -0.040 0.000 0.294 137 I C 0.429 176.532 176.117 -0.023 0.000 1.145 137 I CA -0.402 60.884 61.300 -0.024 0.000 1.261 137 I CB 1.357 39.338 38.000 -0.031 0.000 1.475 137 I HN 0.084 nan 8.210 nan 0.000 0.533 138 K N 3.115 123.504 120.400 -0.019 0.000 2.148 138 K HA -0.038 4.258 4.320 -0.040 0.000 0.204 138 K C 0.223 176.813 176.600 -0.017 0.000 1.050 138 K CA 0.862 57.139 56.287 -0.017 0.000 0.942 138 K CB -0.368 32.124 32.500 -0.013 0.000 0.724 138 K HN 0.525 nan 8.250 nan 0.000 0.446 139 N N 1.956 120.645 118.700 -0.018 0.000 2.439 139 N HA 0.031 4.747 4.740 -0.040 0.000 0.243 139 N C 0.655 176.152 175.510 -0.022 0.000 1.088 139 N CA -0.098 52.941 53.050 -0.018 0.000 0.940 139 N CB 1.020 39.498 38.487 -0.016 0.000 1.180 139 N HN 0.094 nan 8.380 nan 0.000 0.505 140 Q N 2.335 122.121 119.800 -0.022 0.000 2.364 140 Q HA -0.113 4.204 4.340 -0.040 0.000 0.209 140 Q C 1.294 177.277 176.000 -0.028 0.000 0.977 140 Q CA 0.929 56.716 55.803 -0.027 0.000 0.885 140 Q CB 0.123 28.846 28.738 -0.024 0.000 0.941 140 Q HN 0.784 nan 8.270 nan 0.000 0.464 141 A N 0.056 122.861 122.820 -0.024 0.000 2.218 141 A HA 0.002 4.298 4.320 -0.040 0.000 0.209 141 A C 0.424 177.992 177.584 -0.026 0.000 1.168 141 A CA 0.240 52.263 52.037 -0.023 0.000 0.804 141 A CB 0.133 19.122 19.000 -0.017 0.000 0.834 141 A HN 0.297 nan 8.150 nan 0.000 0.482 142 D N -0.776 119.607 120.400 -0.029 0.000 2.399 142 D HA 0.504 5.120 4.640 -0.040 0.000 0.288 142 D C 0.578 176.852 176.300 -0.043 0.000 1.197 142 D CA 0.709 54.690 54.000 -0.032 0.000 1.081 142 D CB 0.389 41.172 40.800 -0.028 0.000 1.139 142 D HN 0.594 nan 8.370 nan 0.000 0.554 143 c N -2.049 116.523 118.600 -0.046 0.000 3.211 143 c HA 0.619 5.165 4.570 -0.040 0.000 0.350 143 c C -1.414 172.643 174.090 -0.056 0.000 1.413 143 c CA -1.025 55.266 56.329 -0.062 0.000 1.203 143 c CB -0.137 42.333 42.510 -0.068 0.000 1.506 143 c HN 0.490 nan 8.230 nan 0.000 0.448 144 I N 2.045 122.573 120.570 -0.069 0.000 2.362 144 I HA 0.446 4.592 4.170 -0.040 0.000 0.289 144 I C -2.262 173.843 176.117 -0.020 0.000 0.994 144 I CA -1.922 59.350 61.300 -0.047 0.000 1.158 144 I CB 1.932 39.895 38.000 -0.061 0.000 1.315 144 I HN 0.467 nan 8.210 nan 0.000 0.451 145 P HA 0.013 nan 4.420 nan 0.000 0.264 145 P C -1.092 176.283 177.300 0.125 0.000 1.183 145 P CA 0.453 63.561 63.100 0.013 0.000 0.763 145 P CB 0.211 31.924 31.700 0.020 0.000 0.807 146 F N 3.557 123.442 119.950 -0.109 0.000 2.639 146 F HA 0.441 4.956 4.527 -0.020 0.000 0.326 146 F C -1.770 174.027 175.800 -0.005 0.000 1.150 146 F CA -0.736 57.260 58.000 -0.007 0.000 1.057 146 F CB 0.864 39.832 39.000 -0.053 0.000 1.300 146 F HN 0.063 nan 8.300 nan 0.000 0.486 147 F N 5.244 125.055 119.950 -0.232 0.000 2.420 147 F HA 0.572 5.076 4.527 -0.038 0.000 0.342 147 F C 0.602 176.267 175.800 -0.225 0.000 1.113 147 F CA -0.682 57.254 58.000 -0.106 0.000 1.059 147 F CB 1.302 40.237 39.000 -0.109 0.000 1.128 147 F HN 0.268 nan 8.300 nan 0.000 0.475 148 R N 1.730 122.406 120.500 0.294 0.000 2.590 148 R HA 0.211 4.527 4.340 -0.040 0.000 0.274 148 R C 0.385 176.779 176.300 0.158 0.000 1.061 148 R CA -0.225 56.061 56.100 0.309 0.000 1.081 148 R CB 0.601 31.082 30.300 0.301 0.000 0.984 148 R HN 0.664 nan 8.270 nan 0.000 0.448 152 A N 0.605 123.412 122.820 -0.021 0.000 1.972 152 A HA 0.051 4.348 4.320 -0.040 0.000 0.219 152 A C 0.952 178.533 177.584 -0.005 0.000 1.169 152 A CA 1.595 53.624 52.037 -0.013 0.000 0.635 152 A CB -0.352 18.639 19.000 -0.015 0.000 0.810 152 A HN 0.704 nan 8.150 nan 0.000 0.446 153 C N 1.381 120.678 119.300 -0.005 0.000 2.816 153 C HA 0.551 4.987 4.460 -0.040 0.000 0.255 153 C C -2.846 172.145 174.990 0.001 0.000 1.141 153 C CA -2.611 56.407 59.018 -0.000 0.000 1.554 153 C CB -0.584 27.157 27.740 0.000 0.000 1.778 153 C HN 0.284 nan 8.230 nan 0.000 0.429 154 P HA 0.215 nan 4.420 nan 0.000 0.260 154 P C 0.951 178.255 177.300 0.007 0.000 1.172 154 P CA 1.849 64.953 63.100 0.007 0.000 0.760 154 P CB 0.307 32.012 31.700 0.009 0.000 0.773 155 G N 2.056 110.861 108.800 0.007 0.000 2.168 155 G HA2 -0.282 3.655 3.960 -0.040 0.000 0.257 155 G HA3 -0.282 3.655 3.960 -0.040 0.000 0.257 155 G C 0.481 175.383 174.900 0.004 0.000 0.997 155 G CA 0.302 45.406 45.100 0.007 0.000 0.708 155 G HN 0.769 nan 8.290 nan 0.000 0.520 156 S N -0.458 115.244 115.700 0.003 0.000 2.564 156 S HA 0.460 4.906 4.470 -0.040 0.000 0.278 156 S C 1.088 175.688 174.600 0.001 0.000 1.333 156 S CA -0.084 58.117 58.200 0.002 0.000 1.048 156 S CB 0.522 63.723 63.200 0.002 0.000 0.900 156 S HN 0.274 nan 8.310 nan 0.000 0.505 157 N N 3.618 122.318 118.700 0.001 0.000 2.238 157 N HA 0.340 5.057 4.740 -0.040 0.000 0.222 157 N C 0.469 175.980 175.510 0.001 0.000 1.133 157 N CA 0.132 53.183 53.050 0.000 0.000 0.854 157 N CB 0.170 38.658 38.487 0.001 0.000 1.041 157 N HN 0.597 nan 8.380 nan 0.000 0.510 158 I N -0.892 119.678 120.570 0.001 0.000 3.673 158 I HA 0.011 4.158 4.170 -0.040 0.000 0.281 158 I C 0.679 176.797 176.117 0.001 0.000 1.182 158 I CA 0.339 61.640 61.300 0.002 0.000 1.391 158 I CB 0.179 38.181 38.000 0.002 0.000 1.383 158 I HN -0.036 nan 8.210 nan 0.000 0.456 159 T N 0.927 115.482 114.554 0.001 0.000 2.899 159 T HA 0.444 4.770 4.350 -0.040 0.000 0.295 159 T C -0.065 174.635 174.700 0.000 0.000 1.033 159 T CA -0.348 61.753 62.100 0.001 0.000 1.084 159 T CB 1.047 69.916 68.868 0.001 0.000 0.979 159 T HN 0.018 nan 8.240 nan 0.000 0.532 160 I N 2.398 122.969 120.570 0.001 0.000 2.379 160 I HA 0.226 4.372 4.170 -0.040 0.000 0.290 160 I C 1.263 177.379 176.117 -0.001 0.000 1.063 160 I CA -0.688 60.613 61.300 0.001 0.000 1.351 160 I CB 0.549 38.551 38.000 0.004 0.000 1.410 160 I HN 0.678 nan 8.210 nan 0.000 0.505 161 R N 5.102 125.600 120.500 -0.003 0.000 2.523 161 R HA -0.063 4.253 4.340 -0.040 0.000 0.281 161 R C -0.489 175.801 176.300 -0.017 0.000 0.969 161 R CA 0.647 56.742 56.100 -0.010 0.000 1.093 161 R CB 0.245 30.539 30.300 -0.010 0.000 0.917 161 R HN 0.635 nan 8.270 nan 0.000 0.408 162 N N 1.697 120.378 118.700 -0.032 0.000 2.455 162 N HA 0.241 4.957 4.740 -0.040 0.000 0.278 162 N C -1.651 173.803 175.510 -0.093 0.000 1.291 162 N CA -0.629 52.389 53.050 -0.053 0.000 0.780 162 N CB 1.834 40.306 38.487 -0.026 0.000 1.520 162 N HN 0.471 nan 8.380 nan 0.000 0.486 163 Q N 0.138 119.847 119.800 -0.152 0.000 2.252 163 Q HA 0.652 4.968 4.340 -0.040 0.000 0.256 163 Q C -0.522 175.430 176.000 -0.080 0.000 1.020 163 Q CA -0.420 55.275 55.803 -0.180 0.000 0.913 163 Q CB 1.623 30.091 28.738 -0.450 0.000 1.286 163 Q HN 0.539 nan 8.270 nan 0.000 0.480 164 I N 0.833 121.375 120.570 -0.046 0.000 2.474 164 I HA 0.354 4.500 4.170 -0.040 0.000 0.294 164 I C -0.618 175.507 176.117 0.013 0.000 1.005 164 I CA -1.004 60.289 61.300 -0.011 0.000 1.113 164 I CB 1.731 39.727 38.000 -0.006 0.000 1.289 164 I HN 0.415 nan 8.210 nan 0.000 0.436 165 N N 3.888 122.597 118.700 0.015 0.000 2.426 165 N HA 0.365 5.081 4.740 -0.040 0.000 0.257 165 N C 0.355 175.878 175.510 0.022 0.000 1.002 165 N CA -0.213 52.852 53.050 0.025 0.000 0.942 165 N CB 1.893 40.386 38.487 0.010 0.000 1.112 165 N HN 0.756 nan 8.380 nan 0.000 0.499 166 A N 4.292 127.131 122.820 0.031 0.000 2.208 166 A HA 0.194 4.490 4.320 -0.040 0.000 0.209 166 A C 0.645 178.253 177.584 0.040 0.000 1.161 166 A CA 0.519 52.575 52.037 0.031 0.000 0.782 166 A CB -0.099 18.919 19.000 0.030 0.000 0.816 166 A HN 0.618 nan 8.150 nan 0.000 0.477 167 L N -0.501 120.747 121.223 0.041 0.000 2.313 167 L HA 0.401 4.717 4.340 -0.040 0.000 0.268 167 L C 0.580 177.471 176.870 0.035 0.000 1.010 167 L CA -0.858 54.013 54.840 0.052 0.000 0.814 167 L CB 1.598 43.696 42.059 0.064 0.000 1.304 167 L HN 0.191 nan 8.230 nan 0.000 0.441 168 T N -2.650 111.941 114.554 0.063 0.000 2.901 168 T HA 0.059 4.385 4.350 -0.040 0.000 0.301 168 T C 1.107 175.782 174.700 -0.041 0.000 1.012 168 T CA -0.141 61.991 62.100 0.053 0.000 1.135 168 T CB 1.182 70.168 68.868 0.197 0.000 0.936 168 T HN 0.770 nan 8.240 nan 0.000 0.539 169 S N 2.287 117.834 115.700 -0.255 0.000 2.428 169 S HA 0.051 4.497 4.470 -0.040 0.000 0.230 169 S C 0.452 174.887 174.600 -0.274 0.000 1.014 169 S CA -0.348 57.657 58.200 -0.325 0.000 0.957 169 S CB -0.804 62.115 63.200 -0.468 0.000 0.784 169 S HN 0.632 nan 8.310 nan 0.000 0.499 170 F N 2.260 122.255 119.950 0.076 0.000 2.553 170 F HA 0.260 4.764 4.527 -0.038 0.000 0.356 170 F C 0.643 176.541 175.800 0.162 0.000 1.142 170 F CA -1.055 57.026 58.000 0.133 0.000 1.322 170 F CB 0.245 39.338 39.000 0.155 0.000 1.126 170 F HN -0.165 nan 8.300 nan 0.000 0.599 171 V N 3.069 123.243 119.914 0.434 0.000 2.302 171 V HA 0.072 4.168 4.120 -0.040 0.000 0.244 171 V C -0.017 176.273 176.094 0.327 0.000 1.160 171 V CA 0.030 62.559 62.300 0.382 0.000 1.127 171 V CB -0.775 31.360 31.823 0.520 0.000 1.253 171 V HN 0.794 nan 8.190 nan 0.000 0.496 172 D N 2.994 123.556 120.400 0.271 0.000 2.620 172 D HA 0.270 4.886 4.640 -0.040 0.000 0.260 172 D C 0.871 177.300 176.300 0.214 0.000 1.367 172 D CA 0.077 54.205 54.000 0.213 0.000 0.805 172 D CB 0.341 41.263 40.800 0.203 0.000 1.096 172 D HN 0.609 nan 8.370 nan 0.000 0.488 173 A N 0.901 123.845 122.820 0.207 0.000 2.783 173 A HA -0.255 4.041 4.320 -0.040 0.000 0.292 173 A C 1.766 179.486 177.584 0.226 0.000 1.495 173 A CA 1.198 53.351 52.037 0.193 0.000 0.787 173 A CB -2.587 16.560 19.000 0.244 0.000 1.017 173 A HN 0.816 nan 8.150 nan 0.000 0.516 174 S N -0.505 115.318 115.700 0.205 0.000 2.474 174 S HA -0.151 4.295 4.470 -0.040 0.000 0.235 174 S C 1.799 176.479 174.600 0.133 0.000 0.997 174 S CA 1.348 59.664 58.200 0.194 0.000 0.949 174 S CB -0.492 62.811 63.200 0.171 0.000 0.766 174 S HN 1.498 nan 8.310 nan 0.000 0.517 175 M N 0.808 120.469 119.600 0.102 0.000 2.557 175 M HA 0.157 4.613 4.480 -0.040 0.000 0.259 175 M C 1.461 177.830 176.300 0.116 0.000 1.086 175 M CA 0.906 56.285 55.300 0.131 0.000 1.096 175 M CB -1.351 31.303 32.600 0.090 0.000 1.424 175 M HN 0.227 nan 8.290 nan 0.000 0.488 176 V N -0.362 119.511 119.914 -0.068 0.000 2.581 176 V HA -0.089 4.008 4.120 -0.040 0.000 0.240 176 V C 1.799 177.647 176.094 -0.409 0.000 1.054 176 V CA 1.028 63.146 62.300 -0.303 0.000 1.076 176 V CB -0.783 30.653 31.823 -0.645 0.000 0.748 176 V HN 0.271 nan 8.190 nan 0.000 0.474 177 Y N 0.987 121.317 120.300 0.051 0.000 2.503 177 Y HA 0.533 5.059 4.550 -0.040 0.000 0.278 177 Y C 1.381 177.328 175.900 0.079 0.000 1.111 177 Y CA 0.407 58.545 58.100 0.063 0.000 1.270 177 Y CB -0.064 38.428 38.460 0.053 0.000 1.063 177 Y HN 0.349 nan 8.280 nan 0.000 0.548 178 G N -0.460 108.442 108.800 0.169 0.000 2.675 178 G HA2 -0.126 3.810 3.960 -0.040 0.000 0.686 178 G HA3 -0.126 3.810 3.960 -0.040 0.000 0.686 178 G C 0.167 175.148 174.900 0.136 0.000 1.215 178 G CA -0.247 44.931 45.100 0.130 0.000 0.777 178 G HN 0.008 nan 8.290 nan 0.000 0.638 179 S N 0.509 116.270 115.700 0.103 0.000 2.578 179 S HA 0.345 4.791 4.470 -0.040 0.000 0.231 179 S C 0.378 175.022 174.600 0.074 0.000 0.994 179 S CA 0.471 58.728 58.200 0.095 0.000 0.956 179 S CB 0.362 63.614 63.200 0.088 0.000 0.870 179 S HN 0.597 nan 8.310 nan 0.000 0.494 180 E N 0.504 120.743 120.200 0.064 0.000 2.314 180 E HA 0.267 4.593 4.350 -0.040 0.000 0.272 180 E C -0.062 176.563 176.600 0.042 0.000 0.884 180 E CA -0.595 55.833 56.400 0.046 0.000 0.753 180 E CB 1.463 31.184 29.700 0.034 0.000 1.213 180 E HN -0.047 nan 8.360 nan 0.000 0.432 181 E N 1.337 121.555 120.200 0.030 0.000 2.058 181 E HA -0.141 4.185 4.350 -0.040 0.000 0.194 181 E C -0.967 175.639 176.600 0.010 0.000 0.997 181 E CA 1.527 57.938 56.400 0.019 0.000 0.801 181 E CB -1.000 28.707 29.700 0.011 0.000 0.746 181 E HN 0.354 nan 8.360 nan 0.000 0.450 182 P HA -0.154 nan 4.420 nan 0.000 0.215 182 P C 1.790 179.093 177.300 0.005 0.000 1.157 182 P CA 0.819 63.919 63.100 0.001 0.000 0.868 182 P CB -0.116 31.585 31.700 0.001 0.000 0.788 183 L N -0.098 121.134 121.223 0.015 0.000 2.012 183 L HA -0.138 4.178 4.340 -0.040 0.000 0.210 183 L C 2.234 179.122 176.870 0.030 0.000 1.073 183 L CA 2.271 57.124 54.840 0.023 0.000 0.748 183 L CB -1.605 40.473 42.059 0.032 0.000 0.891 183 L HN -0.102 nan 8.230 nan 0.000 0.431 184 A N -0.378 122.468 122.820 0.043 0.000 1.940 184 A HA -0.280 4.017 4.320 -0.040 0.000 0.219 184 A C 2.554 180.137 177.584 -0.002 0.000 1.176 184 A CA 1.998 54.073 52.037 0.064 0.000 0.631 184 A CB -0.690 18.361 19.000 0.085 0.000 0.814 184 A HN 0.561 nan 8.150 nan 0.000 0.446 185 R N -0.424 120.058 120.500 -0.030 0.000 2.090 185 R HA -0.100 4.217 4.340 -0.040 0.000 0.228 185 R C 1.585 177.856 176.300 -0.048 0.000 1.110 185 R CA 1.511 57.571 56.100 -0.068 0.000 0.973 185 R CB -0.232 30.037 30.300 -0.052 0.000 0.869 185 R HN 0.495 nan 8.270 nan 0.000 0.440 186 N N 0.571 119.261 118.700 -0.018 0.000 2.309 186 N HA -0.109 4.607 4.740 -0.040 0.000 0.182 186 N C 1.507 177.017 175.510 0.001 0.000 1.018 186 N CA 0.913 53.960 53.050 -0.006 0.000 0.876 186 N CB -0.018 38.472 38.487 0.005 0.000 0.972 186 N HN 0.287 nan 8.380 nan 0.000 0.434 187 L N 0.054 121.280 121.223 0.006 0.000 2.478 187 L HA 0.038 4.354 4.340 -0.040 0.000 0.223 187 L C 0.640 177.515 176.870 0.008 0.000 1.140 187 L CA 0.420 55.268 54.840 0.014 0.000 0.842 187 L CB 0.054 42.132 42.059 0.031 0.000 0.953 187 L HN -0.040 nan 8.230 nan 0.000 0.452 188 R N 0.368 120.855 120.500 -0.023 0.000 2.486 188 R HA 0.168 4.484 4.340 -0.040 0.000 0.286 188 R C 0.029 176.318 176.300 -0.019 0.000 0.999 188 R CA -0.686 55.389 56.100 -0.041 0.000 0.993 188 R CB 0.643 30.831 30.300 -0.186 0.000 1.084 188 R HN -0.128 nan 8.270 nan 0.000 0.487 189 N N 3.023 121.731 118.700 0.013 0.000 2.415 189 N HA 0.020 4.736 4.740 -0.040 0.000 0.250 189 N C -0.029 175.484 175.510 0.005 0.000 1.127 189 N CA 0.078 53.139 53.050 0.019 0.000 0.945 189 N CB 0.727 39.241 38.487 0.045 0.000 1.196 189 N HN 0.514 nan 8.380 nan 0.000 0.499 190 M N 1.520 121.115 119.600 -0.009 0.000 2.453 190 M HA 0.101 4.557 4.480 -0.040 0.000 0.239 190 M C 0.966 177.265 176.300 -0.002 0.000 1.151 190 M CA 0.102 55.392 55.300 -0.015 0.000 0.989 190 M CB -0.541 32.042 32.600 -0.029 0.000 1.548 190 M HN 0.304 nan 8.290 nan 0.000 0.479 191 S N 1.893 117.597 115.700 0.007 0.000 2.562 191 S HA 0.015 4.462 4.470 -0.040 0.000 0.221 191 S C 0.542 175.151 174.600 0.014 0.000 0.975 191 S CA 0.295 58.501 58.200 0.010 0.000 0.918 191 S CB -0.220 62.987 63.200 0.012 0.000 0.772 191 S HN 0.737 nan 8.310 nan 0.000 0.531 192 N N -0.674 118.038 118.700 0.020 0.000 3.243 192 N HA 0.207 4.923 4.740 -0.040 0.000 0.280 192 N C -1.124 174.405 175.510 0.033 0.000 1.545 192 N CA -0.800 52.266 53.050 0.026 0.000 0.854 192 N CB 0.330 38.835 38.487 0.031 0.000 1.612 192 N HN -0.318 nan 8.380 nan 0.000 0.577 193 Q N -0.056 119.769 119.800 0.041 0.000 2.225 193 Q HA 0.368 4.684 4.340 -0.040 0.000 0.259 193 Q C 0.227 176.273 176.000 0.076 0.000 0.872 193 Q CA 0.025 55.860 55.803 0.053 0.000 1.042 193 Q CB -0.003 28.765 28.738 0.051 0.000 1.142 193 Q HN 0.627 nan 8.270 nan 0.000 0.463 194 L N -1.126 120.144 121.223 0.078 0.000 2.567 194 L HA 0.179 4.495 4.340 -0.040 0.000 0.225 194 L C 1.093 178.042 176.870 0.131 0.000 1.119 194 L CA 0.361 55.257 54.840 0.093 0.000 0.871 194 L CB 0.039 42.142 42.059 0.074 0.000 1.036 194 L HN 0.371 nan 8.230 nan 0.000 0.459 195 G N 1.247 110.138 108.800 0.153 0.000 2.221 195 G HA2 -0.272 3.664 3.960 -0.040 0.000 0.265 195 G HA3 -0.272 3.664 3.960 -0.040 0.000 0.265 195 G C 0.105 175.235 174.900 0.383 0.000 1.041 195 G CA 0.083 45.334 45.100 0.253 0.000 0.807 195 G HN 0.250 nan 8.290 nan 0.000 0.502 196 L N -0.882 120.505 121.223 0.274 0.000 2.416 196 L HA 0.633 4.949 4.340 -0.040 0.000 0.262 196 L C 1.163 178.191 176.870 0.263 0.000 1.093 196 L CA -1.123 53.902 54.840 0.308 0.000 0.801 196 L CB 0.950 43.113 42.059 0.172 0.000 1.191 196 L HN 0.010 nan 8.230 nan 0.000 0.459 197 L N 1.525 122.885 121.223 0.228 0.000 2.326 197 L HA 0.423 4.739 4.340 -0.040 0.000 0.278 197 L C 0.558 177.465 176.870 0.061 0.000 1.092 197 L CA -0.479 54.410 54.840 0.083 0.000 0.810 197 L CB 1.374 43.420 42.059 -0.021 0.000 1.153 197 L HN 0.713 nan 8.230 nan 0.000 0.439 198 A N 3.271 126.110 122.820 0.032 0.000 2.531 198 A HA 0.410 4.706 4.320 -0.040 0.000 0.236 198 A C -0.076 177.514 177.584 0.010 0.000 1.062 198 A CA -0.195 51.855 52.037 0.022 0.000 0.760 198 A CB 0.196 19.205 19.000 0.015 0.000 0.995 198 A HN 0.591 nan 8.150 nan 0.000 0.501 199 V N 0.846 120.763 119.914 0.006 0.000 3.046 199 V HA 0.563 4.659 4.120 -0.040 0.000 0.316 199 V C 0.088 176.167 176.094 -0.024 0.000 1.104 199 V CA -1.236 61.057 62.300 -0.011 0.000 1.006 199 V CB 1.477 33.298 31.823 -0.004 0.000 1.058 199 V HN 0.907 nan 8.190 nan 0.000 0.440 200 N N 1.882 120.552 118.700 -0.049 0.000 2.412 200 N HA 0.079 4.795 4.740 -0.040 0.000 0.258 200 N C 0.779 176.264 175.510 -0.042 0.000 1.236 200 N CA 0.107 53.105 53.050 -0.087 0.000 0.882 200 N CB 0.695 39.104 38.487 -0.130 0.000 1.066 200 N HN 0.738 nan 8.380 nan 0.000 0.465 201 Q N 2.336 122.113 119.800 -0.038 0.000 2.392 201 Q HA 0.082 4.398 4.340 -0.040 0.000 0.203 201 Q C 0.862 176.825 176.000 -0.062 0.000 0.917 201 Q CA 0.712 56.498 55.803 -0.028 0.000 0.939 201 Q CB 0.392 29.125 28.738 -0.009 0.000 1.063 201 Q HN 0.627 nan 8.270 nan 0.000 0.516 202 R N -1.226 119.220 120.500 -0.090 0.000 2.195 202 R HA 0.226 4.542 4.340 -0.040 0.000 0.197 202 R C -0.105 175.876 176.300 -0.531 0.000 0.990 202 R CA 0.386 56.304 56.100 -0.303 0.000 1.048 202 R CB 0.782 30.899 30.300 -0.304 0.000 0.997 202 R HN 0.009 nan 8.270 nan 0.000 0.502 203 F N 0.268 120.226 119.950 0.015 0.000 2.588 203 F HA 0.408 4.912 4.527 -0.039 0.000 0.310 203 F C -0.190 175.613 175.800 0.004 0.000 1.082 203 F CA -0.890 57.131 58.000 0.035 0.000 0.929 203 F CB 2.028 41.080 39.000 0.087 0.000 1.254 203 F HN -0.313 nan 8.300 nan 0.000 0.455 204 Q N 0.499 120.427 119.800 0.214 0.000 2.433 204 Q HA 0.331 4.647 4.340 -0.040 0.000 0.279 204 Q C -1.756 174.308 176.000 0.107 0.000 1.105 204 Q CA -1.114 54.757 55.803 0.113 0.000 0.815 204 Q CB 2.963 31.738 28.738 0.063 0.000 1.403 204 Q HN 0.509 nan 8.270 nan 0.000 0.435 205 D N 1.645 122.078 120.400 0.055 0.000 2.485 205 D HA 0.121 4.737 4.640 -0.040 0.000 0.229 205 D C -0.624 175.688 176.300 0.020 0.000 1.101 205 D CA -0.233 53.787 54.000 0.033 0.000 0.906 205 D CB -0.059 40.742 40.800 0.002 0.000 1.019 205 D HN 0.487 nan 8.370 nan 0.000 0.516 206 N N 3.362 122.079 118.700 0.027 0.000 2.716 206 N HA -0.205 4.511 4.740 -0.040 0.000 0.250 206 N C 1.021 176.540 175.510 0.014 0.000 1.033 206 N CA 1.379 54.439 53.050 0.017 0.000 0.727 206 N CB -1.197 37.292 38.487 0.004 0.000 0.950 206 N HN 0.843 nan 8.380 nan 0.000 0.541 207 G N -1.442 107.370 108.800 0.021 0.000 2.176 207 G HA2 -0.344 3.592 3.960 -0.040 0.000 0.253 207 G HA3 -0.344 3.592 3.960 -0.040 0.000 0.253 207 G C 0.157 175.063 174.900 0.010 0.000 0.979 207 G CA 0.554 45.663 45.100 0.015 0.000 0.641 207 G HN 0.575 nan 8.290 nan 0.000 0.530 208 R N 0.247 120.752 120.500 0.008 0.000 2.720 208 R HA 0.742 5.059 4.340 -0.040 0.000 0.272 208 R C 0.548 176.847 176.300 -0.002 0.000 0.991 208 R CA -0.195 55.904 56.100 -0.001 0.000 1.010 208 R CB 1.325 31.620 30.300 -0.009 0.000 1.141 208 R HN 0.477 nan 8.270 nan 0.000 0.494 209 A N 2.451 125.265 122.820 -0.010 0.000 2.462 209 A HA 0.337 4.633 4.320 -0.040 0.000 0.243 209 A C -0.214 177.343 177.584 -0.045 0.000 1.076 209 A CA -0.071 51.956 52.037 -0.017 0.000 0.773 209 A CB 0.212 19.203 19.000 -0.014 0.000 1.010 209 A HN 0.526 nan 8.150 nan 0.000 0.493 210 L N 1.558 122.750 121.223 -0.051 0.000 2.319 210 L HA 0.438 4.754 4.340 -0.040 0.000 0.267 210 L C -0.216 176.567 176.870 -0.146 0.000 1.011 210 L CA -0.846 53.921 54.840 -0.121 0.000 0.818 210 L CB 1.533 43.561 42.059 -0.051 0.000 1.316 210 L HN 0.621 nan 8.230 nan 0.000 0.432 211 L N 3.055 124.107 121.223 -0.285 0.000 2.483 211 L HA 0.171 4.487 4.340 -0.040 0.000 0.276 211 L C -1.921 174.949 176.870 -0.001 0.000 1.213 211 L CA -1.445 53.292 54.840 -0.171 0.000 0.843 211 L CB 0.036 41.922 42.059 -0.289 0.000 1.107 211 L HN 0.325 nan 8.230 nan 0.000 0.487 212 P HA 0.032 nan 4.420 nan 0.000 0.273 212 P C -0.797 176.568 177.300 0.108 0.000 1.250 212 P CA -0.077 63.013 63.100 -0.016 0.000 0.793 212 P CB 0.430 32.145 31.700 0.025 0.000 1.011 213 F N -0.231 119.820 119.950 0.168 0.000 2.389 213 F HA 0.170 4.673 4.527 -0.040 0.000 0.337 213 F C 1.564 177.395 175.800 0.051 0.000 1.112 213 F CA -0.362 57.679 58.000 0.070 0.000 1.192 213 F CB 0.542 39.554 39.000 0.019 0.000 1.185 213 F HN 0.230 nan 8.300 nan 0.000 0.552 214 D N 0.968 121.512 120.400 0.240 0.000 2.423 214 D HA 0.073 4.689 4.640 -0.040 0.000 0.255 214 D C -0.893 175.456 176.300 0.081 0.000 1.174 214 D CA -0.247 53.827 54.000 0.125 0.000 1.008 214 D CB 0.995 41.846 40.800 0.085 0.000 1.101 214 D HN 0.399 nan 8.370 nan 0.000 0.516 215 N N 1.429 120.157 118.700 0.047 0.000 2.851 215 N HA 0.250 4.966 4.740 -0.040 0.000 0.248 215 N C -1.248 174.269 175.510 0.011 0.000 1.221 215 N CA -0.310 52.757 53.050 0.030 0.000 0.847 215 N CB -0.153 38.354 38.487 0.034 0.000 1.150 215 N HN 0.269 nan 8.380 nan 0.000 0.507 216 L N 1.577 122.805 121.223 0.008 0.000 2.360 216 L HA 0.392 4.708 4.340 -0.040 0.000 0.271 216 L C 1.458 178.381 176.870 0.089 0.000 1.057 216 L CA -0.931 53.911 54.840 0.005 0.000 0.803 216 L CB 1.008 43.052 42.059 -0.024 0.000 1.207 216 L HN 0.424 nan 8.230 nan 0.000 0.445 217 H N 0.291 119.329 119.070 -0.053 0.000 2.276 217 H HA -0.035 4.497 4.556 -0.040 0.000 0.301 217 H C 0.066 175.357 175.328 -0.063 0.000 1.073 217 H CA 1.304 57.321 56.048 -0.051 0.000 1.311 217 H CB 0.248 29.982 29.762 -0.046 0.000 1.379 217 H HN 0.470 nan 8.280 nan 0.000 0.494 218 D N 1.032 121.465 120.400 0.054 0.000 2.930 218 D HA 0.036 4.652 4.640 -0.040 0.000 0.304 218 D C -0.542 175.710 176.300 -0.080 0.000 1.298 218 D CA -0.202 53.778 54.000 -0.034 0.000 0.949 218 D CB -0.268 40.507 40.800 -0.042 0.000 1.013 218 D HN 0.257 nan 8.370 nan 0.000 0.510 219 D N 2.166 122.522 120.400 -0.073 0.000 2.554 219 D HA -0.075 4.541 4.640 -0.040 0.000 0.251 219 D C -1.113 175.100 176.300 -0.144 0.000 1.213 219 D CA -0.703 53.234 54.000 -0.104 0.000 0.900 219 D CB 1.392 42.139 40.800 -0.088 0.000 1.135 219 D HN 0.123 nan 8.370 nan 0.000 0.522 220 P HA -0.083 nan 4.420 nan 0.000 0.221 220 P C 1.509 178.721 177.300 -0.146 0.000 1.150 220 P CA 0.345 63.261 63.100 -0.308 0.000 0.800 220 P CB 0.103 31.354 31.700 -0.748 0.000 0.787 221 c N -0.219 118.344 118.600 -0.062 0.000 2.440 221 c HA -0.027 4.519 4.570 -0.040 0.000 0.278 221 c C 2.960 177.061 174.090 0.019 0.000 1.295 221 c CA 0.371 56.733 56.329 0.056 0.000 1.738 221 c CB -1.861 40.669 42.510 0.034 0.000 1.987 221 c HN 0.175 nan 8.230 nan 0.000 0.492 222 L N 0.487 121.676 121.223 -0.057 0.000 2.191 222 L HA -0.151 4.165 4.340 -0.040 0.000 0.212 222 L C 2.392 179.221 176.870 -0.067 0.000 1.103 222 L CA 1.253 56.045 54.840 -0.080 0.000 0.769 222 L CB -0.516 41.481 42.059 -0.102 0.000 0.908 222 L HN 0.426 nan 8.230 nan 0.000 0.438 223 L N -0.680 120.514 121.223 -0.048 0.000 2.217 223 L HA -0.112 4.204 4.340 -0.040 0.000 0.211 223 L C 2.733 179.598 176.870 -0.008 0.000 1.107 223 L CA 1.419 56.235 54.840 -0.039 0.000 0.783 223 L CB -0.969 41.066 42.059 -0.040 0.000 0.919 223 L HN 0.425 nan 8.230 nan 0.000 0.442 224 T N -3.363 111.224 114.554 0.055 0.000 2.962 224 T HA -0.116 4.210 4.350 -0.040 0.000 0.270 224 T C 0.962 175.661 174.700 -0.002 0.000 1.088 224 T CA 0.741 62.923 62.100 0.137 0.000 1.127 224 T CB -0.110 68.951 68.868 0.323 0.000 0.883 224 T HN 0.216 nan 8.240 nan 0.000 0.493 225 N N 0.244 118.822 118.700 -0.204 0.000 2.827 225 N HA 0.238 4.954 4.740 -0.040 0.000 0.240 225 N C 0.482 175.787 175.510 -0.342 0.000 1.352 225 N CA -0.452 52.296 53.050 -0.503 0.000 0.760 225 N CB 0.966 38.626 38.487 -1.380 0.000 1.426 225 N HN 0.144 nan 8.380 nan 0.000 0.561 226 R N -0.001 120.366 120.500 -0.222 0.000 2.117 226 R HA -0.142 4.175 4.340 -0.040 0.000 0.243 226 R C 1.806 178.007 176.300 -0.164 0.000 1.143 226 R CA 2.158 58.162 56.100 -0.159 0.000 0.968 226 R CB -0.017 30.213 30.300 -0.117 0.000 0.863 226 R HN 0.594 nan 8.270 nan 0.000 0.444 227 S N 0.259 115.841 115.700 -0.196 0.000 2.406 227 S HA 0.011 4.457 4.470 -0.040 0.000 0.228 227 S C 2.167 176.670 174.600 -0.162 0.000 1.020 227 S CA 0.713 58.816 58.200 -0.161 0.000 0.965 227 S CB 0.089 63.196 63.200 -0.154 0.000 0.798 227 S HN 0.341 nan 8.310 nan 0.000 0.488 228 A N 1.866 124.542 122.820 -0.240 0.000 2.015 228 A HA 0.160 4.456 4.320 -0.040 0.000 0.219 228 A C 1.331 178.854 177.584 -0.101 0.000 1.163 228 A CA 0.712 52.645 52.037 -0.173 0.000 0.646 228 A CB -0.671 18.179 19.000 -0.251 0.000 0.806 228 A HN 0.575 nan 8.150 nan 0.000 0.448 229 R N -1.525 118.897 120.500 -0.128 0.000 3.416 229 R HA -0.143 4.174 4.340 -0.040 0.000 0.263 229 R C -0.921 175.279 176.300 -0.168 0.000 1.053 229 R CA 0.700 56.727 56.100 -0.121 0.000 0.705 229 R CB -1.849 28.401 30.300 -0.083 0.000 1.124 229 R HN 0.381 nan 8.270 nan 0.000 0.444 230 I N 2.057 122.520 120.570 -0.178 0.000 2.307 230 I HA 0.243 4.389 4.170 -0.040 0.000 0.289 230 I C -1.219 174.656 176.117 -0.404 0.000 1.021 230 I CA -2.656 58.444 61.300 -0.333 0.000 1.224 230 I CB 0.647 38.550 38.000 -0.161 0.000 1.376 230 I HN -0.074 nan 8.210 nan 0.000 0.470 231 P HA 0.149 nan 4.420 nan 0.000 0.275 231 P C -0.181 176.889 177.300 -0.384 0.000 1.266 231 P CA -0.371 62.460 63.100 -0.448 0.000 0.793 231 P CB 0.842 32.275 31.700 -0.445 0.000 1.074 232 c N -0.039 118.452 118.600 -0.181 0.000 2.700 232 c HA 0.240 4.786 4.570 -0.040 0.000 0.397 232 c C 0.964 175.036 174.090 -0.030 0.000 1.301 232 c CA -0.034 56.243 56.329 -0.087 0.000 2.219 232 c CB -1.467 41.062 42.510 0.032 0.000 2.699 232 c HN 0.367 nan 8.230 nan 0.000 0.669 233 F N 1.225 121.278 119.950 0.171 0.000 2.382 233 F HA 0.458 4.960 4.527 -0.040 0.000 0.331 233 F C 0.337 176.170 175.800 0.055 0.000 1.121 233 F CA -0.529 57.557 58.000 0.143 0.000 1.183 233 F CB 0.406 39.436 39.000 0.049 0.000 1.207 233 F HN 0.291 nan 8.300 nan 0.000 0.555 234 L N 2.757 124.137 121.223 0.262 0.000 2.264 234 L HA 0.747 5.063 4.340 -0.040 0.000 0.289 234 L C -0.405 176.496 176.870 0.052 0.000 1.044 234 L CA 0.044 54.956 54.840 0.121 0.000 0.807 234 L CB 0.132 42.255 42.059 0.106 0.000 1.192 234 L HN 0.696 nan 8.230 nan 0.000 0.425 235 A N 3.164 125.981 122.820 -0.004 0.000 2.504 235 A HA 0.669 4.965 4.320 -0.040 0.000 0.285 235 A C 0.860 178.445 177.584 0.001 0.000 1.261 235 A CA -0.120 51.889 52.037 -0.046 0.000 0.741 235 A CB 0.535 19.399 19.000 -0.227 0.000 1.327 235 A HN 0.778 nan 8.150 nan 0.000 0.441 236 G N -0.966 107.854 108.800 0.033 0.000 2.470 236 G HA2 0.150 4.087 3.960 -0.040 0.000 0.220 236 G HA3 0.150 4.087 3.960 -0.040 0.000 0.220 236 G C 0.218 175.168 174.900 0.084 0.000 1.121 236 G CA 1.520 46.657 45.100 0.061 0.000 0.766 236 G HN 0.831 nan 8.290 nan 0.000 0.553 237 D N -1.939 118.521 120.400 0.100 0.000 2.481 237 D HA 0.387 5.003 4.640 -0.040 0.000 0.244 237 D C 1.555 177.878 176.300 0.037 0.000 1.057 237 D CA -0.078 53.980 54.000 0.097 0.000 0.848 237 D CB 1.466 42.370 40.800 0.174 0.000 1.388 237 D HN -0.056 nan 8.370 nan 0.000 0.475 238 T N 0.500 115.081 114.554 0.045 0.000 3.098 238 T HA -0.031 4.295 4.350 -0.040 0.000 0.266 238 T C 1.206 175.939 174.700 0.055 0.000 1.145 238 T CA 0.644 62.765 62.100 0.036 0.000 1.092 238 T CB -0.119 68.766 68.868 0.030 0.000 0.908 238 T HN 0.387 nan 8.240 nan 0.000 0.526 239 R N 1.073 121.610 120.500 0.062 0.000 2.468 239 R HA 0.255 4.571 4.340 -0.040 0.000 0.280 239 R C 2.390 178.712 176.300 0.037 0.000 0.963 239 R CA 0.449 56.603 56.100 0.089 0.000 1.083 239 R CB 0.152 30.521 30.300 0.114 0.000 1.200 239 R HN 0.565 nan 8.270 nan 0.000 0.541 240 S N -0.334 115.312 115.700 -0.090 0.000 2.419 240 S HA -0.132 4.314 4.470 -0.040 0.000 0.235 240 S C 1.588 176.171 174.600 -0.027 0.000 1.019 240 S CA 1.425 59.463 58.200 -0.271 0.000 0.982 240 S CB -0.026 62.768 63.200 -0.676 0.000 0.789 240 S HN 0.109 nan 8.310 nan 0.000 0.490 241 S N 0.853 116.595 115.700 0.071 0.000 2.575 241 S HA 0.184 4.631 4.470 -0.040 0.000 0.215 241 S C 1.533 176.079 174.600 -0.090 0.000 0.966 241 S CA -0.053 58.224 58.200 0.130 0.000 0.911 241 S CB -0.114 63.231 63.200 0.241 0.000 0.780 241 S HN 0.517 nan 8.310 nan 0.000 0.514 242 E N 1.968 122.008 120.200 -0.266 0.000 2.097 242 E HA -0.163 4.163 4.350 -0.040 0.000 0.196 242 E C 0.683 177.084 176.600 -0.330 0.000 1.000 242 E CA 1.011 56.974 56.400 -0.728 0.000 0.804 242 E CB 0.044 29.526 29.700 -0.363 0.000 0.740 242 E HN 0.630 nan 8.360 nan 0.000 0.454 243 M N -3.123 116.430 119.600 -0.078 0.000 2.433 243 M HA 0.390 4.846 4.480 -0.040 0.000 0.290 243 M C -2.575 173.720 176.300 -0.008 0.000 1.173 243 M CA -1.922 53.378 55.300 0.001 0.000 0.905 243 M CB 2.332 34.986 32.600 0.090 0.000 1.692 243 M HN -0.396 nan 8.290 nan 0.000 0.462 244 P HA -0.115 nan 4.420 nan 0.000 0.219 244 P C 0.412 177.704 177.300 -0.013 0.000 1.146 244 P CA 1.537 64.616 63.100 -0.035 0.000 0.808 244 P CB 0.146 31.787 31.700 -0.098 0.000 0.779 245 E N -0.845 119.358 120.200 0.005 0.000 2.150 245 E HA -0.129 4.197 4.350 -0.040 0.000 0.193 245 E C 1.792 178.420 176.600 0.046 0.000 0.985 245 E CA 0.619 57.037 56.400 0.030 0.000 0.814 245 E CB -1.067 28.666 29.700 0.055 0.000 0.752 245 E HN 0.153 nan 8.360 nan 0.000 0.466 246 L N 0.635 121.895 121.223 0.062 0.000 2.056 246 L HA -0.103 4.213 4.340 -0.040 0.000 0.207 246 L C 1.912 178.868 176.870 0.144 0.000 1.078 246 L CA 1.917 56.821 54.840 0.106 0.000 0.749 246 L CB -0.881 41.253 42.059 0.125 0.000 0.901 246 L HN 0.066 nan 8.230 nan 0.000 0.433 247 T N -0.834 113.769 114.554 0.080 0.000 2.720 247 T HA -0.162 4.164 4.350 -0.040 0.000 0.268 247 T C 1.953 176.633 174.700 -0.034 0.000 1.037 247 T CA 1.672 63.779 62.100 0.012 0.000 1.144 247 T CB -0.379 68.477 68.868 -0.020 0.000 0.864 247 T HN 0.406 nan 8.240 nan 0.000 0.444 248 S N 0.933 116.618 115.700 -0.025 0.000 2.402 248 S HA -0.004 4.442 4.470 -0.040 0.000 0.229 248 S C 2.061 176.647 174.600 -0.023 0.000 1.021 248 S CA 0.838 59.014 58.200 -0.041 0.000 0.974 248 S CB -0.240 62.945 63.200 -0.026 0.000 0.800 248 S HN 0.304 nan 8.310 nan 0.000 0.484 249 M N 0.758 120.359 119.600 0.002 0.000 2.156 249 M HA -0.002 4.454 4.480 -0.040 0.000 0.264 249 M C 1.894 178.161 176.300 -0.055 0.000 1.067 249 M CA 1.413 56.699 55.300 -0.025 0.000 1.131 249 M CB -1.559 31.023 32.600 -0.030 0.000 1.368 249 M HN 0.364 nan 8.290 nan 0.000 0.416 250 H N -0.223 118.806 119.070 -0.069 0.000 2.353 250 H HA -0.074 4.458 4.556 -0.040 0.000 0.300 250 H C 1.886 177.136 175.328 -0.129 0.000 1.090 250 H CA 2.030 58.021 56.048 -0.095 0.000 1.327 250 H CB -0.103 29.600 29.762 -0.099 0.000 1.383 250 H HN 0.341 nan 8.280 nan 0.000 0.508 251 T N 1.532 116.069 114.554 -0.029 0.000 2.777 251 T HA -0.112 4.215 4.350 -0.040 0.000 0.266 251 T C 2.209 176.869 174.700 -0.067 0.000 1.040 251 T CA 0.780 62.819 62.100 -0.102 0.000 1.141 251 T CB -0.437 68.330 68.868 -0.167 0.000 0.868 251 T HN 0.084 nan 8.240 nan 0.000 0.444 252 L N 1.193 122.384 121.223 -0.053 0.000 1.990 252 L HA -0.051 4.265 4.340 -0.040 0.000 0.213 252 L C 2.146 178.993 176.870 -0.038 0.000 1.072 252 L CA 1.738 56.553 54.840 -0.042 0.000 0.755 252 L CB -0.669 41.368 42.059 -0.035 0.000 0.889 252 L HN 0.251 nan 8.230 nan 0.000 0.432 253 L N -1.323 119.870 121.223 -0.050 0.000 2.141 253 L HA -0.179 4.138 4.340 -0.040 0.000 0.209 253 L C 2.519 179.371 176.870 -0.031 0.000 1.094 253 L CA 1.147 55.958 54.840 -0.047 0.000 0.763 253 L CB -0.617 41.391 42.059 -0.085 0.000 0.908 253 L HN 0.395 nan 8.230 nan 0.000 0.437 254 L N 0.028 121.222 121.223 -0.048 0.000 2.046 254 L HA -0.225 4.092 4.340 -0.040 0.000 0.208 254 L C 2.863 179.753 176.870 0.034 0.000 1.077 254 L CA 1.579 56.400 54.840 -0.031 0.000 0.747 254 L CB -0.215 41.811 42.059 -0.055 0.000 0.896 254 L HN 0.101 nan 8.230 nan 0.000 0.432 255 R N -0.504 119.999 120.500 0.005 0.000 2.081 255 R HA -0.202 4.115 4.340 -0.040 0.000 0.235 255 R C 2.258 178.570 176.300 0.019 0.000 1.131 255 R CA 1.464 57.570 56.100 0.011 0.000 0.960 255 R CB -0.402 29.890 30.300 -0.013 0.000 0.856 255 R HN 0.375 nan 8.270 nan 0.000 0.436 256 E N 0.311 120.517 120.200 0.010 0.000 2.110 256 E HA -0.234 4.092 4.350 -0.040 0.000 0.193 256 E C 1.726 178.333 176.600 0.012 0.000 0.988 256 E CA 1.679 58.074 56.400 -0.007 0.000 0.804 256 E CB -0.158 29.530 29.700 -0.019 0.000 0.745 256 E HN 0.452 nan 8.360 nan 0.000 0.458 257 H N -0.175 118.893 119.070 -0.005 0.000 2.293 257 H HA -0.058 4.475 4.556 -0.040 0.000 0.300 257 H C 1.676 177.024 175.328 0.035 0.000 1.082 257 H CA 2.271 58.342 56.048 0.040 0.000 1.308 257 H CB -0.152 29.669 29.762 0.098 0.000 1.375 257 H HN 0.132 nan 8.280 nan 0.000 0.495 258 N N 0.300 119.083 118.700 0.139 0.000 2.166 258 N HA -0.142 4.575 4.740 -0.040 0.000 0.186 258 N C 2.004 177.500 175.510 -0.024 0.000 1.019 258 N CA 1.031 54.128 53.050 0.079 0.000 0.856 258 N CB -0.375 38.178 38.487 0.110 0.000 0.993 258 N HN 0.401 nan 8.380 nan 0.000 0.426 259 R N 0.679 121.158 120.500 -0.036 0.000 2.073 259 R HA -0.011 4.305 4.340 -0.040 0.000 0.234 259 R C 2.066 178.305 176.300 -0.102 0.000 1.134 259 R CA 0.917 56.981 56.100 -0.059 0.000 0.952 259 R CB -0.263 30.002 30.300 -0.058 0.000 0.850 259 R HN 0.188 nan 8.270 nan 0.000 0.433 260 L N 0.048 121.181 121.223 -0.150 0.000 2.017 260 L HA -0.134 4.182 4.340 -0.040 0.000 0.208 260 L C 2.726 179.487 176.870 -0.182 0.000 1.073 260 L CA 1.330 56.049 54.840 -0.201 0.000 0.745 260 L CB -0.552 41.359 42.059 -0.247 0.000 0.894 260 L HN 0.300 nan 8.230 nan 0.000 0.432 261 A N -0.467 122.227 122.820 -0.210 0.000 1.908 261 A HA -0.216 4.080 4.320 -0.040 0.000 0.218 261 A C 2.357 179.919 177.584 -0.036 0.000 1.181 261 A CA 2.420 54.387 52.037 -0.117 0.000 0.627 261 A CB -0.931 17.997 19.000 -0.120 0.000 0.818 261 A HN 0.407 nan 8.150 nan 0.000 0.445 262 T N 0.051 114.578 114.554 -0.045 0.000 2.708 262 T HA -0.130 4.196 4.350 -0.040 0.000 0.266 262 T C 1.779 176.453 174.700 -0.044 0.000 1.037 262 T CA 1.552 63.637 62.100 -0.026 0.000 1.146 262 T CB -0.283 68.570 68.868 -0.025 0.000 0.865 262 T HN 0.634 nan 8.240 nan 0.000 0.435 263 E N 0.923 121.079 120.200 -0.072 0.000 2.077 263 E HA -0.044 4.282 4.350 -0.040 0.000 0.193 263 E C 2.287 178.828 176.600 -0.099 0.000 0.989 263 E CA 0.807 57.154 56.400 -0.089 0.000 0.800 263 E CB -0.332 29.298 29.700 -0.117 0.000 0.746 263 E HN 0.430 nan 8.360 nan 0.000 0.452 264 L N 0.944 122.112 121.223 -0.093 0.000 2.131 264 L HA -0.179 4.137 4.340 -0.040 0.000 0.210 264 L C 2.521 179.328 176.870 -0.105 0.000 1.092 264 L CA 0.901 55.687 54.840 -0.090 0.000 0.759 264 L CB -0.265 41.827 42.059 0.055 0.000 0.903 264 L HN 0.025 nan 8.230 nan 0.000 0.435 265 K N 0.128 120.510 120.400 -0.029 0.000 2.097 265 K HA -0.086 4.210 4.320 -0.040 0.000 0.205 265 K C 2.065 178.627 176.600 -0.063 0.000 1.050 265 K CA 1.606 57.886 56.287 -0.011 0.000 0.938 265 K CB -0.124 32.394 32.500 0.029 0.000 0.718 265 K HN 0.092 nan 8.250 nan 0.000 0.442 266 S N 0.535 116.192 115.700 -0.072 0.000 2.371 266 S HA -0.042 4.404 4.470 -0.040 0.000 0.224 266 S C 1.533 176.068 174.600 -0.107 0.000 1.029 266 S CA 0.749 58.906 58.200 -0.073 0.000 0.978 266 S CB -0.280 62.884 63.200 -0.060 0.000 0.833 266 S HN 0.157 nan 8.310 nan 0.000 0.466 267 L N 2.086 123.221 121.223 -0.145 0.000 2.017 267 L HA 0.089 4.406 4.340 -0.040 0.000 0.208 267 L C 0.167 176.866 176.870 -0.284 0.000 1.073 267 L CA 1.650 56.378 54.840 -0.186 0.000 0.745 267 L CB -0.680 41.260 42.059 -0.199 0.000 0.894 267 L HN 0.224 nan 8.230 nan 0.000 0.432 268 N N -0.905 117.546 118.700 -0.414 0.000 2.841 268 N HA 0.209 4.925 4.740 -0.040 0.000 0.257 268 N C -2.045 173.288 175.510 -0.294 0.000 1.396 268 N CA -1.029 51.666 53.050 -0.592 0.000 0.823 268 N CB 1.286 38.805 38.487 -1.613 0.000 1.162 268 N HN 0.032 nan 8.380 nan 0.000 0.503 269 P HA -0.076 nan 4.420 nan 0.000 0.218 269 P C 1.254 178.573 177.300 0.032 0.000 1.146 269 P CA 1.006 64.085 63.100 -0.035 0.000 0.813 269 P CB 0.493 32.175 31.700 -0.031 0.000 0.778 270 R N -2.621 117.909 120.500 0.050 0.000 2.276 270 R HA 0.021 4.338 4.340 -0.040 0.000 0.196 270 R C 0.238 176.709 176.300 0.284 0.000 0.961 270 R CA 0.156 56.339 56.100 0.138 0.000 1.024 270 R CB -0.570 29.808 30.300 0.131 0.000 0.940 270 R HN 0.277 nan 8.270 nan 0.000 0.480 271 W N 3.611 124.928 121.300 0.030 0.000 2.322 271 W HA -0.014 4.623 4.660 -0.040 0.000 0.328 271 W C 0.778 177.317 176.519 0.033 0.000 1.395 271 W CA -1.094 56.272 57.345 0.035 0.000 1.267 271 W CB -0.138 29.347 29.460 0.042 0.000 1.259 271 W HN 0.138 nan 8.180 nan 0.000 0.560 272 D N 0.487 120.995 120.400 0.180 0.000 2.433 272 D HA 0.245 4.861 4.640 -0.040 0.000 0.255 272 D C 1.518 177.880 176.300 0.102 0.000 1.226 272 D CA -0.102 53.964 54.000 0.109 0.000 1.015 272 D CB -0.126 40.707 40.800 0.055 0.000 1.091 272 D HN 0.396 nan 8.370 nan 0.000 0.527 273 G N -0.680 108.167 108.800 0.079 0.000 2.446 273 G HA2 -0.352 3.584 3.960 -0.040 0.000 0.217 273 G HA3 -0.352 3.584 3.960 -0.040 0.000 0.217 273 G C 1.343 176.298 174.900 0.092 0.000 1.168 273 G CA 1.263 46.415 45.100 0.087 0.000 0.771 273 G HN 0.621 nan 8.290 nan 0.000 0.551 274 E N 0.495 120.719 120.200 0.040 0.000 2.085 274 E HA -0.149 4.177 4.350 -0.040 0.000 0.194 274 E C 2.471 179.094 176.600 0.039 0.000 0.994 274 E CA 1.302 57.724 56.400 0.036 0.000 0.801 274 E CB -0.254 29.438 29.700 -0.013 0.000 0.743 274 E HN 0.319 nan 8.360 nan 0.000 0.453 275 R N -0.075 120.391 120.500 -0.057 0.000 2.081 275 R HA -0.005 4.311 4.340 -0.040 0.000 0.235 275 R C 2.334 178.546 176.300 -0.147 0.000 1.131 275 R CA 1.518 57.477 56.100 -0.236 0.000 0.960 275 R CB -0.643 29.370 30.300 -0.477 0.000 0.856 275 R HN 0.319 nan 8.270 nan 0.000 0.436 276 L N -0.788 120.478 121.223 0.072 0.000 2.056 276 L HA -0.149 4.167 4.340 -0.040 0.000 0.207 276 L C 2.238 179.191 176.870 0.138 0.000 1.078 276 L CA 1.553 56.509 54.840 0.192 0.000 0.749 276 L CB -0.643 41.553 42.059 0.228 0.000 0.901 276 L HN 0.256 nan 8.230 nan 0.000 0.433 277 Y N 0.474 120.813 120.300 0.066 0.000 2.145 277 Y HA -0.287 4.239 4.550 -0.040 0.000 0.286 277 Y C 2.761 178.701 175.900 0.067 0.000 1.145 277 Y CA 1.564 59.751 58.100 0.147 0.000 1.148 277 Y CB -0.058 38.476 38.460 0.123 0.000 0.981 277 Y HN 0.132 nan 8.280 nan 0.000 0.507 278 Q N 0.423 120.217 119.800 -0.010 0.000 2.084 278 Q HA -0.170 4.146 4.340 -0.040 0.000 0.202 278 Q C 2.071 177.955 176.000 -0.194 0.000 0.978 278 Q CA 1.562 57.250 55.803 -0.191 0.000 0.844 278 Q CB -0.304 28.376 28.738 -0.096 0.000 0.898 278 Q HN 0.621 nan 8.270 nan 0.000 0.426 279 E N 0.506 120.646 120.200 -0.100 0.000 2.106 279 E HA -0.083 4.244 4.350 -0.040 0.000 0.192 279 E C 1.863 178.474 176.600 0.018 0.000 0.984 279 E CA 1.014 57.433 56.400 0.031 0.000 0.806 279 E CB -0.063 29.735 29.700 0.162 0.000 0.750 279 E HN 0.298 nan 8.360 nan 0.000 0.458 280 A N 1.499 124.261 122.820 -0.097 0.000 1.897 280 A HA -0.159 4.137 4.320 -0.040 0.000 0.215 280 A C 2.209 179.728 177.584 -0.109 0.000 1.181 280 A CA 1.480 53.395 52.037 -0.203 0.000 0.620 280 A CB -0.462 18.209 19.000 -0.547 0.000 0.821 280 A HN 0.138 nan 8.150 nan 0.000 0.443 281 R N 0.026 120.397 120.500 -0.215 0.000 2.105 281 R HA -0.182 4.134 4.340 -0.040 0.000 0.239 281 R C 2.176 178.332 176.300 -0.241 0.000 1.135 281 R CA 2.013 57.822 56.100 -0.484 0.000 0.967 281 R CB -0.263 29.307 30.300 -1.217 0.000 0.861 281 R HN 0.516 nan 8.270 nan 0.000 0.442 282 K N 0.328 120.646 120.400 -0.137 0.000 2.057 282 K HA -0.099 4.197 4.320 -0.040 0.000 0.206 282 K C 2.012 178.762 176.600 0.251 0.000 1.050 282 K CA 1.591 57.897 56.287 0.032 0.000 0.935 282 K CB -0.058 32.474 32.500 0.052 0.000 0.715 282 K HN 0.218 nan 8.250 nan 0.000 0.439 283 I N 0.392 121.084 120.570 0.203 0.000 2.252 283 I HA -0.246 3.900 4.170 -0.040 0.000 0.245 283 I C 2.118 178.254 176.117 0.032 0.000 1.102 283 I CA 0.732 62.103 61.300 0.119 0.000 1.385 283 I CB -0.110 37.836 38.000 -0.091 0.000 1.064 283 I HN -0.024 nan 8.210 nan 0.000 0.414 284 V N 1.092 121.042 119.914 0.059 0.000 2.295 284 V HA -0.232 3.864 4.120 -0.040 0.000 0.246 284 V C 2.615 178.767 176.094 0.096 0.000 1.049 284 V CA 2.243 64.600 62.300 0.095 0.000 1.024 284 V CB -1.465 30.507 31.823 0.249 0.000 0.648 284 V HN 0.580 nan 8.190 nan 0.000 0.447 285 G N -0.443 108.430 108.800 0.122 0.000 2.440 285 G HA2 -0.227 3.709 3.960 -0.040 0.000 0.218 285 G HA3 -0.227 3.709 3.960 -0.040 0.000 0.218 285 G C 1.758 176.692 174.900 0.056 0.000 1.154 285 G CA 1.089 46.255 45.100 0.111 0.000 0.767 285 G HN 0.618 nan 8.290 nan 0.000 0.552 286 A N 0.502 123.347 122.820 0.043 0.000 1.933 286 A HA 0.061 4.357 4.320 -0.040 0.000 0.218 286 A C 2.461 179.868 177.584 -0.295 0.000 1.175 286 A CA 1.745 53.711 52.037 -0.119 0.000 0.628 286 A CB -0.340 18.616 19.000 -0.073 0.000 0.814 286 A HN 0.388 nan 8.150 nan 0.000 0.444 287 M N -0.762 118.727 119.600 -0.185 0.000 2.117 287 M HA -0.140 4.316 4.480 -0.040 0.000 0.262 287 M C 2.084 178.326 176.300 -0.096 0.000 1.065 287 M CA 1.450 56.643 55.300 -0.178 0.000 1.114 287 M CB -0.433 32.099 32.600 -0.114 0.000 1.361 287 M HN 0.250 nan 8.290 nan 0.000 0.408 288 V N 0.269 120.170 119.914 -0.021 0.000 2.407 288 V HA -0.276 3.820 4.120 -0.040 0.000 0.248 288 V C 2.233 178.392 176.094 0.109 0.000 1.055 288 V CA 1.746 64.076 62.300 0.051 0.000 1.049 288 V CB -0.821 31.052 31.823 0.082 0.000 0.662 288 V HN 0.526 nan 8.190 nan 0.000 0.455 289 Q N -0.502 119.338 119.800 0.067 0.000 2.050 289 Q HA -0.166 4.151 4.340 -0.040 0.000 0.202 289 Q C 2.295 178.399 176.000 0.173 0.000 0.980 289 Q CA 1.855 57.752 55.803 0.157 0.000 0.840 289 Q CB -0.225 28.402 28.738 -0.186 0.000 0.898 289 Q HN 0.574 nan 8.270 nan 0.000 0.424 290 I N 0.398 120.873 120.570 -0.159 0.000 2.202 290 I HA -0.278 3.869 4.170 -0.040 0.000 0.242 290 I C 2.215 178.386 176.117 0.090 0.000 1.091 290 I CA 1.067 62.288 61.300 -0.131 0.000 1.368 290 I CB -0.202 37.508 38.000 -0.483 0.000 1.058 290 I HN 0.180 nan 8.210 nan 0.000 0.410 291 I N 0.258 120.872 120.570 0.073 0.000 2.208 291 I HA -0.300 3.846 4.170 -0.040 0.000 0.245 291 I C 2.520 178.818 176.117 0.303 0.000 1.097 291 I CA 1.553 62.963 61.300 0.183 0.000 1.363 291 I CB -0.541 37.556 38.000 0.161 0.000 1.051 291 I HN 0.262 nan 8.210 nan 0.000 0.413 292 T N -0.397 114.313 114.554 0.260 0.000 2.701 292 T HA -0.189 4.137 4.350 -0.040 0.000 0.263 292 T C 1.707 176.514 174.700 0.178 0.000 1.040 292 T CA 1.651 63.873 62.100 0.205 0.000 1.147 292 T CB -0.352 68.631 68.868 0.191 0.000 0.865 292 T HN 0.291 nan 8.240 nan 0.000 0.426 293 Y N 0.345 120.790 120.300 0.242 0.000 2.397 293 Y HA 0.211 4.737 4.550 -0.039 0.000 0.292 293 Y C 2.703 178.736 175.900 0.222 0.000 1.115 293 Y CA 0.435 58.685 58.100 0.250 0.000 1.208 293 Y CB 0.084 38.803 38.460 0.432 0.000 1.046 293 Y HN -0.030 nan 8.280 nan 0.000 0.552 294 R N 0.129 120.849 120.500 0.367 0.000 2.080 294 R HA -0.086 4.230 4.340 -0.040 0.000 0.222 294 R C 0.812 177.243 176.300 0.218 0.000 1.107 294 R CA 1.708 57.968 56.100 0.266 0.000 0.980 294 R CB 0.125 30.555 30.300 0.216 0.000 0.879 294 R HN 0.250 nan 8.270 nan 0.000 0.439 295 D N -1.204 119.359 120.400 0.271 0.000 2.525 295 D HA -0.067 4.549 4.640 -0.040 0.000 0.248 295 D C 1.323 177.882 176.300 0.431 0.000 1.000 295 D CA 0.566 54.772 54.000 0.344 0.000 0.923 295 D CB -0.227 40.805 40.800 0.386 0.000 1.101 295 D HN 0.149 nan 8.370 nan 0.000 0.493 296 Y N 1.918 122.323 120.300 0.175 0.000 2.163 296 Y HA 0.074 4.599 4.550 -0.040 0.000 0.288 296 Y C 2.218 178.012 175.900 -0.176 0.000 1.112 296 Y CA 1.051 59.021 58.100 -0.217 0.000 1.104 296 Y CB -0.480 37.734 38.460 -0.410 0.000 1.016 296 Y HN -0.224 nan 8.280 nan 0.000 0.497 297 L N 0.381 121.457 121.223 -0.245 0.000 2.079 297 L HA -0.176 4.141 4.340 -0.040 0.000 0.210 297 L C -0.609 176.112 176.870 -0.247 0.000 1.081 297 L CA 1.427 56.042 54.840 -0.376 0.000 0.752 297 L CB -1.763 40.050 42.059 -0.409 0.000 0.896 297 L HN 0.240 nan 8.230 nan 0.000 0.433 298 P HA -0.165 nan 4.420 nan 0.000 0.218 298 P C 1.550 178.796 177.300 -0.090 0.000 1.148 298 P CA 1.116 64.185 63.100 -0.051 0.000 0.822 298 P CB 0.112 31.824 31.700 0.021 0.000 0.784 299 L N -1.972 119.168 121.223 -0.139 0.000 2.418 299 L HA -0.032 4.285 4.340 -0.040 0.000 0.218 299 L C 2.117 178.854 176.870 -0.222 0.000 1.125 299 L CA 1.170 55.928 54.840 -0.135 0.000 0.835 299 L CB -1.057 40.957 42.059 -0.075 0.000 0.953 299 L HN -0.137 nan 8.230 nan 0.000 0.454 300 V N -1.142 118.557 119.914 -0.359 0.000 2.379 300 V HA -0.137 3.959 4.120 -0.040 0.000 0.243 300 V C 2.086 178.017 176.094 -0.270 0.000 1.035 300 V CA 1.267 63.335 62.300 -0.386 0.000 1.035 300 V CB -0.222 31.287 31.823 -0.523 0.000 0.673 300 V HN 0.269 nan 8.190 nan 0.000 0.457 301 L N -0.177 120.928 121.223 -0.196 0.000 2.307 301 L HA 0.444 4.760 4.340 -0.040 0.000 0.211 301 L C 1.172 178.010 176.870 -0.054 0.000 1.099 301 L CA 0.796 55.574 54.840 -0.103 0.000 0.816 301 L CB -0.568 41.473 42.059 -0.030 0.000 0.952 301 L HN 0.543 nan 8.230 nan 0.000 0.455 302 G N 0.139 108.904 108.800 -0.057 0.000 2.712 302 G HA2 -0.163 3.774 3.960 -0.040 0.000 0.686 302 G HA3 -0.163 3.774 3.960 -0.040 0.000 0.686 302 G C -2.167 172.732 174.900 -0.003 0.000 1.321 302 G CA -0.361 44.724 45.100 -0.026 0.000 0.813 302 G HN -0.021 nan 8.290 nan 0.000 0.599 303 P HA -0.103 nan 4.420 nan 0.000 0.217 303 P C 1.752 179.060 177.300 0.012 0.000 1.150 303 P CA 2.278 65.385 63.100 0.012 0.000 0.832 303 P CB -0.047 31.660 31.700 0.011 0.000 0.787 304 T N 0.334 114.892 114.554 0.007 0.000 2.701 304 T HA -0.027 4.299 4.350 -0.040 0.000 0.263 304 T C 2.119 176.816 174.700 -0.006 0.000 1.040 304 T CA 1.729 63.827 62.100 -0.004 0.000 1.147 304 T CB -0.850 68.015 68.868 -0.005 0.000 0.865 304 T HN 0.078 nan 8.240 nan 0.000 0.426 305 A N 1.014 123.859 122.820 0.041 0.000 1.969 305 A HA 0.000 4.297 4.320 -0.040 0.000 0.218 305 A C 2.211 179.885 177.584 0.150 0.000 1.169 305 A CA 1.468 53.583 52.037 0.129 0.000 0.635 305 A CB -0.628 18.519 19.000 0.244 0.000 0.810 305 A HN 0.386 nan 8.150 nan 0.000 0.445 306 M N 0.005 119.658 119.600 0.089 0.000 2.080 306 M HA -0.126 4.330 4.480 -0.040 0.000 0.260 306 M C 2.074 178.415 176.300 0.068 0.000 1.068 306 M CA 1.685 57.037 55.300 0.087 0.000 1.109 306 M CB -0.437 32.196 32.600 0.055 0.000 1.342 306 M HN 0.390 nan 8.290 nan 0.000 0.405 307 R N -0.604 119.910 120.500 0.023 0.000 2.081 307 R HA -0.163 4.154 4.340 -0.040 0.000 0.235 307 R C 2.398 178.666 176.300 -0.052 0.000 1.131 307 R CA 1.711 57.810 56.100 -0.002 0.000 0.960 307 R CB -0.453 29.838 30.300 -0.015 0.000 0.856 307 R HN 0.434 nan 8.270 nan 0.000 0.436 308 K N -0.079 120.236 120.400 -0.141 0.000 2.001 308 K HA -0.159 4.137 4.320 -0.040 0.000 0.208 308 K C 1.507 177.892 176.600 -0.357 0.000 1.048 308 K CA 1.509 57.600 56.287 -0.326 0.000 0.932 308 K CB -0.002 32.154 32.500 -0.573 0.000 0.715 308 K HN 0.124 nan 8.250 nan 0.000 0.437 309 Y N -0.098 120.222 120.300 0.034 0.000 2.503 309 Y HA 0.187 4.714 4.550 -0.039 0.000 0.278 309 Y C 0.663 176.605 175.900 0.070 0.000 1.111 309 Y CA 0.338 58.468 58.100 0.050 0.000 1.270 309 Y CB 0.542 39.040 38.460 0.063 0.000 1.063 309 Y HN -0.068 nan 8.280 nan 0.000 0.548 310 L N 2.593 123.927 121.223 0.184 0.000 2.732 310 L HA 0.321 4.637 4.340 -0.040 0.000 0.246 310 L C -2.422 174.519 176.870 0.119 0.000 1.407 310 L CA -1.673 53.270 54.840 0.172 0.000 0.861 310 L CB 0.700 42.889 42.059 0.216 0.000 1.161 310 L HN -0.122 nan 8.230 nan 0.000 0.510 311 P HA 0.046 nan 4.420 nan 0.000 0.271 311 P C -0.044 177.300 177.300 0.073 0.000 1.233 311 P CA -0.133 62.997 63.100 0.050 0.000 0.789 311 P CB 0.429 32.138 31.700 0.015 0.000 0.951 312 T N 1.235 115.829 114.554 0.067 0.000 2.891 312 T HA -0.133 4.194 4.350 -0.040 0.000 0.296 312 T C 0.211 174.966 174.700 0.092 0.000 1.025 312 T CA 0.568 62.723 62.100 0.091 0.000 1.149 312 T CB -0.591 68.315 68.868 0.062 0.000 1.007 312 T HN 0.258 nan 8.240 nan 0.000 0.528 313 Y N 3.854 124.146 120.300 -0.013 0.000 2.620 313 Y HA 0.089 4.615 4.550 -0.040 0.000 0.330 313 Y C 1.241 177.115 175.900 -0.044 0.000 1.186 313 Y CA -0.238 57.825 58.100 -0.062 0.000 1.467 313 Y CB 0.461 38.874 38.460 -0.077 0.000 1.262 313 Y HN 0.488 nan 8.280 nan 0.000 0.550 314 R N 2.433 122.568 120.500 -0.608 0.000 2.194 314 R HA 0.241 4.557 4.340 -0.040 0.000 0.194 314 R C -0.401 175.494 176.300 -0.674 0.000 0.985 314 R CA 0.939 56.752 56.100 -0.478 0.000 1.104 314 R CB -0.364 29.773 30.300 -0.272 0.000 1.092 314 R HN 0.709 nan 8.270 nan 0.000 0.555 315 S N -1.280 113.855 115.700 -0.943 0.000 2.622 315 S HA 0.166 4.612 4.470 -0.040 0.000 0.275 315 S C -1.325 173.089 174.600 -0.310 0.000 1.112 315 S CA -1.052 56.809 58.200 -0.565 0.000 0.837 315 S CB 0.689 63.737 63.200 -0.252 0.000 1.082 315 S HN 0.151 nan 8.310 nan 0.000 0.456 316 Y N 2.674 122.921 120.300 -0.088 0.000 2.620 316 Y HA 0.489 5.015 4.550 -0.040 0.000 0.330 316 Y C 0.020 175.895 175.900 -0.041 0.000 1.186 316 Y CA 0.035 58.148 58.100 0.021 0.000 1.467 316 Y CB 0.478 38.962 38.460 0.039 0.000 1.262 316 Y HN 0.841 nan 8.280 nan 0.000 0.550 317 N N 5.524 123.853 118.700 -0.617 0.000 2.518 317 N HA 0.071 4.788 4.740 -0.040 0.000 0.254 317 N C -0.067 174.962 175.510 -0.801 0.000 0.979 317 N CA -0.450 52.251 53.050 -0.581 0.000 0.930 317 N CB 0.620 38.947 38.487 -0.268 0.000 1.152 317 N HN 0.861 nan 8.380 nan 0.000 0.505 318 D N 1.444 121.333 120.400 -0.851 0.000 2.378 318 D HA -0.018 4.599 4.640 -0.040 0.000 0.227 318 D C -0.044 176.152 176.300 -0.174 0.000 1.012 318 D CA 0.424 54.128 54.000 -0.494 0.000 0.905 318 D CB 0.258 40.927 40.800 -0.219 0.000 0.895 318 D HN 0.209 nan 8.370 nan 0.000 0.532 319 S N -0.528 115.069 115.700 -0.171 0.000 2.540 319 S HA 0.137 4.583 4.470 -0.040 0.000 0.218 319 S C 0.565 175.136 174.600 -0.048 0.000 0.977 319 S CA -0.475 57.677 58.200 -0.080 0.000 0.918 319 S CB 0.876 64.031 63.200 -0.076 0.000 0.806 319 S HN 0.120 nan 8.310 nan 0.000 0.496 320 V N 3.507 123.385 119.914 -0.058 0.000 2.408 320 V HA 0.179 4.275 4.120 -0.040 0.000 0.267 320 V C 0.057 176.174 176.094 0.038 0.000 1.047 320 V CA -0.817 61.478 62.300 -0.008 0.000 0.937 320 V CB 0.863 32.681 31.823 -0.008 0.000 0.999 320 V HN 0.202 nan 8.190 nan 0.000 0.472 321 D N 8.607 129.027 120.400 0.034 0.000 2.363 321 D HA 0.111 4.728 4.640 -0.040 0.000 0.263 321 D C -1.226 175.088 176.300 0.023 0.000 1.258 321 D CA -1.669 52.353 54.000 0.037 0.000 0.907 321 D CB 1.606 42.421 40.800 0.025 0.000 1.107 321 D HN 0.324 nan 8.370 nan 0.000 0.495 322 P HA 0.053 nan 4.420 nan 0.000 0.255 322 P C 0.145 177.327 177.300 -0.197 0.000 1.248 322 P CA -0.114 62.966 63.100 -0.034 0.000 0.807 322 P CB 0.425 32.197 31.700 0.121 0.000 1.150 323 R N 0.441 120.857 120.500 -0.140 0.000 2.679 323 R HA 0.185 4.501 4.340 -0.040 0.000 0.268 323 R C 0.643 176.832 176.300 -0.185 0.000 1.044 323 R CA -0.506 55.498 56.100 -0.160 0.000 1.105 323 R CB 0.356 30.608 30.300 -0.079 0.000 0.989 323 R HN 0.036 nan 8.270 nan 0.000 0.447 324 I N 2.407 122.862 120.570 -0.192 0.000 2.533 324 I HA 0.027 4.174 4.170 -0.040 0.000 0.284 324 I C 0.878 176.947 176.117 -0.079 0.000 1.109 324 I CA 0.030 61.214 61.300 -0.193 0.000 1.412 324 I CB 0.398 38.324 38.000 -0.125 0.000 1.396 324 I HN 0.658 nan 8.210 nan 0.000 0.543 325 A N 6.057 128.838 122.820 -0.066 0.000 2.388 325 A HA 0.139 4.435 4.320 -0.040 0.000 0.257 325 A C 1.404 179.027 177.584 0.066 0.000 1.095 325 A CA -0.370 51.671 52.037 0.006 0.000 0.791 325 A CB 0.137 19.135 19.000 -0.003 0.000 1.029 325 A HN 0.808 nan 8.150 nan 0.000 0.489 326 N N 1.541 120.287 118.700 0.077 0.000 2.061 326 N HA -0.174 4.543 4.740 -0.040 0.000 0.193 326 N C 1.699 177.272 175.510 0.105 0.000 1.030 326 N CA 1.961 55.089 53.050 0.129 0.000 0.856 326 N CB -0.228 38.346 38.487 0.145 0.000 1.023 326 N HN 0.513 nan 8.380 nan 0.000 0.424 327 V N 0.673 120.578 119.914 -0.015 0.000 2.469 327 V HA -0.212 3.884 4.120 -0.040 0.000 0.251 327 V C 2.115 178.109 176.094 -0.166 0.000 1.064 327 V CA 1.708 63.861 62.300 -0.244 0.000 1.066 327 V CB -0.776 30.499 31.823 -0.913 0.000 0.667 327 V HN 0.323 nan 8.190 nan 0.000 0.461 328 F N 1.841 121.683 119.950 -0.180 0.000 2.161 328 F HA -0.219 4.285 4.527 -0.038 0.000 0.300 328 F C 2.672 178.471 175.800 -0.002 0.000 1.089 328 F CA 2.395 60.331 58.000 -0.106 0.000 1.282 328 F CB -0.750 38.162 39.000 -0.147 0.000 1.010 328 F HN 0.409 nan 8.300 nan 0.000 0.485 329 T N -2.093 112.505 114.554 0.073 0.000 2.822 329 T HA -0.257 4.069 4.350 -0.040 0.000 0.270 329 T C 1.941 176.611 174.700 -0.050 0.000 1.064 329 T CA 1.787 63.911 62.100 0.041 0.000 1.131 329 T CB -0.696 68.251 68.868 0.131 0.000 0.858 329 T HN 0.482 nan 8.240 nan 0.000 0.483 330 N N 0.673 119.331 118.700 -0.071 0.000 2.436 330 N HA 0.184 4.900 4.740 -0.040 0.000 0.178 330 N C 2.271 177.782 175.510 0.002 0.000 1.026 330 N CA 0.816 53.841 53.050 -0.042 0.000 0.880 330 N CB -0.069 38.399 38.487 -0.033 0.000 1.061 330 N HN 0.499 nan 8.380 nan 0.000 0.434 331 A N 0.519 123.277 122.820 -0.103 0.000 1.933 331 A HA -0.114 4.182 4.320 -0.040 0.000 0.218 331 A C 1.734 179.302 177.584 -0.026 0.000 1.175 331 A CA 0.806 52.794 52.037 -0.082 0.000 0.628 331 A CB -0.863 18.037 19.000 -0.166 0.000 0.814 331 A HN 0.374 nan 8.150 nan 0.000 0.444 332 F N 0.788 120.478 119.950 -0.434 0.000 2.699 332 F HA 0.030 4.532 4.527 -0.040 0.000 0.298 332 F C 1.931 177.643 175.800 -0.146 0.000 1.154 332 F CA 0.466 58.268 58.000 -0.331 0.000 1.457 332 F CB -0.171 38.298 39.000 -0.885 0.000 1.106 332 F HN 0.147 nan 8.300 nan 0.000 0.585 333 R N -0.611 119.794 120.500 -0.159 0.000 2.357 333 R HA -0.172 4.144 4.340 -0.040 0.000 0.202 333 R C 1.796 177.963 176.300 -0.221 0.000 1.047 333 R CA 0.809 56.665 56.100 -0.407 0.000 1.034 333 R CB -0.840 29.294 30.300 -0.276 0.000 0.875 333 R HN 0.594 nan 8.270 nan 0.000 0.473 334 Y N -0.947 119.262 120.300 -0.153 0.000 2.298 334 Y HA -0.100 4.426 4.550 -0.041 0.000 0.287 334 Y C 2.010 177.823 175.900 -0.143 0.000 1.164 334 Y CA 1.072 59.074 58.100 -0.163 0.000 1.229 334 Y CB -0.895 37.423 38.460 -0.236 0.000 0.977 334 Y HN -0.071 nan 8.280 nan 0.000 0.538 335 G N -0.238 107.697 108.800 -1.443 0.000 2.479 335 G HA2 -0.270 3.666 3.960 -0.040 0.000 0.220 335 G HA3 -0.270 3.666 3.960 -0.040 0.000 0.220 335 G C 1.096 175.765 174.900 -0.385 0.000 1.115 335 G CA 1.008 45.431 45.100 -1.129 0.000 0.757 335 G HN 0.731 nan 8.290 nan 0.000 0.560 336 H N 0.116 119.085 119.070 -0.169 0.000 2.489 336 H HA -0.076 4.455 4.556 -0.041 0.000 0.293 336 H C 2.800 178.148 175.328 0.033 0.000 1.066 336 H CA 1.213 57.243 56.048 -0.030 0.000 1.305 336 H CB 0.175 29.951 29.762 0.024 0.000 1.386 336 H HN 0.500 nan 8.280 nan 0.000 0.551 337 T N -1.147 113.496 114.554 0.147 0.000 3.118 337 T HA 0.005 4.331 4.350 -0.040 0.000 0.260 337 T C 1.603 176.333 174.700 0.049 0.000 1.139 337 T CA 0.390 62.556 62.100 0.109 0.000 1.085 337 T CB -0.143 68.762 68.868 0.061 0.000 0.934 337 T HN 0.292 nan 8.240 nan 0.000 0.518 338 L N -0.165 121.059 121.223 0.002 0.000 2.513 338 L HA 0.444 4.760 4.340 -0.040 0.000 0.222 338 L C 0.835 177.735 176.870 0.050 0.000 1.096 338 L CA -0.170 54.677 54.840 0.011 0.000 0.857 338 L CB -0.163 41.871 42.059 -0.041 0.000 1.026 338 L HN 0.238 nan 8.230 nan 0.000 0.469 339 I N 1.053 121.659 120.570 0.061 0.000 2.598 339 I HA -0.033 4.114 4.170 -0.040 0.000 0.284 339 I C 0.540 176.711 176.117 0.089 0.000 1.140 339 I CA 0.259 61.608 61.300 0.081 0.000 1.420 339 I CB 0.391 38.437 38.000 0.078 0.000 1.387 339 I HN 0.190 nan 8.210 nan 0.000 0.553 340 Q N 8.537 128.414 119.800 0.129 0.000 2.260 340 Q HA 0.215 4.532 4.340 -0.040 0.000 0.242 340 Q C -1.527 174.511 176.000 0.063 0.000 0.932 340 Q CA -1.567 54.339 55.803 0.172 0.000 0.891 340 Q CB 1.234 30.195 28.738 0.371 0.000 1.222 340 Q HN 0.422 nan 8.270 nan 0.000 0.453 341 P HA -0.020 nan 4.420 nan 0.000 0.239 341 P C -0.538 176.319 177.300 -0.739 0.000 1.184 341 P CA 0.911 63.765 63.100 -0.409 0.000 0.760 341 P CB 0.213 31.584 31.700 -0.548 0.000 0.884 342 F N -0.981 118.885 119.950 -0.140 0.000 2.613 342 F HA 0.479 4.984 4.527 -0.038 0.000 0.314 342 F C 0.506 176.064 175.800 -0.403 0.000 1.075 342 F CA -1.487 56.269 58.000 -0.406 0.000 0.945 342 F CB 1.721 40.216 39.000 -0.842 0.000 1.310 342 F HN -0.363 nan 8.300 nan 0.000 0.467 343 M N 2.986 122.480 119.600 -0.177 0.000 2.113 343 M HA 0.495 4.951 4.480 -0.040 0.000 0.352 343 M C -1.857 174.310 176.300 -0.223 0.000 1.170 343 M CA -0.309 54.924 55.300 -0.112 0.000 1.053 343 M CB 0.439 32.977 32.600 -0.105 0.000 1.601 343 M HN 0.497 nan 8.290 nan 0.000 0.459 344 F N 4.491 124.461 119.950 0.034 0.000 2.408 344 F HA 0.520 5.023 4.527 -0.040 0.000 0.344 344 F C 0.152 175.930 175.800 -0.036 0.000 1.112 344 F CA -0.391 57.607 58.000 -0.003 0.000 1.096 344 F CB 1.055 40.065 39.000 0.016 0.000 1.129 344 F HN 0.482 nan 8.300 nan 0.000 0.486 345 R N 4.132 124.677 120.500 0.075 0.000 2.534 345 R HA 0.724 5.041 4.340 -0.040 0.000 0.301 345 R C -1.403 174.874 176.300 -0.038 0.000 0.961 345 R CA -0.827 55.269 56.100 -0.006 0.000 0.871 345 R CB 2.014 32.281 30.300 -0.054 0.000 1.170 345 R HN 0.610 nan 8.270 nan 0.000 0.446 346 L N 2.398 123.557 121.223 -0.107 0.000 2.381 346 L HA 0.393 4.710 4.340 -0.040 0.000 0.268 346 L C -0.151 176.565 176.870 -0.257 0.000 0.997 346 L CA -1.157 53.570 54.840 -0.187 0.000 0.818 346 L CB 1.964 43.865 42.059 -0.263 0.000 1.310 346 L HN 0.676 nan 8.230 nan 0.000 0.416 347 D N 0.383 120.646 120.400 -0.228 0.000 2.447 347 D HA 0.006 4.622 4.640 -0.040 0.000 0.265 347 D C 0.754 176.881 176.300 -0.287 0.000 1.250 347 D CA -0.445 53.431 54.000 -0.206 0.000 1.046 347 D CB 0.267 40.989 40.800 -0.130 0.000 1.095 347 D HN 0.594 nan 8.370 nan 0.000 0.555 348 N N -0.776 117.807 118.700 -0.195 0.000 2.348 348 N HA -0.248 4.468 4.740 -0.040 0.000 0.185 348 N C 1.053 176.480 175.510 -0.139 0.000 1.019 348 N CA 1.180 54.128 53.050 -0.170 0.000 0.880 348 N CB -0.562 37.877 38.487 -0.080 0.000 0.965 348 N HN 0.567 nan 8.380 nan 0.000 0.437 349 R N -1.630 118.788 120.500 -0.137 0.000 2.515 349 R HA 0.184 4.500 4.340 -0.040 0.000 0.294 349 R C -0.580 175.550 176.300 -0.284 0.000 1.021 349 R CA -0.672 55.367 56.100 -0.103 0.000 1.081 349 R CB -0.857 29.427 30.300 -0.026 0.000 1.263 349 R HN 0.012 nan 8.270 nan 0.000 0.557 350 Y N 0.408 120.374 120.300 -0.557 0.000 3.721 350 Y HA -0.276 4.250 4.550 -0.040 0.000 0.218 350 Y C -0.225 175.432 175.900 -0.404 0.000 1.188 350 Y CA 0.787 58.495 58.100 -0.654 0.000 1.607 350 Y CB -1.471 36.172 38.460 -1.363 0.000 1.496 350 Y HN 0.414 nan 8.280 nan 0.000 0.626 351 Q N -0.172 119.523 119.800 -0.174 0.000 2.257 351 Q HA 0.446 4.762 4.340 -0.040 0.000 0.262 351 Q C -2.184 173.763 176.000 -0.087 0.000 0.997 351 Q CA -2.360 53.386 55.803 -0.094 0.000 0.873 351 Q CB 0.971 29.670 28.738 -0.064 0.000 1.312 351 Q HN -0.063 nan 8.270 nan 0.000 0.450 352 P HA -0.060 nan 4.420 nan 0.000 0.260 352 P C -0.421 176.846 177.300 -0.056 0.000 1.172 352 P CA 0.654 63.730 63.100 -0.041 0.000 0.760 352 P CB 0.265 31.949 31.700 -0.027 0.000 0.773 353 M N 4.065 123.628 119.600 -0.062 0.000 2.261 353 M HA 0.094 4.550 4.480 -0.040 0.000 0.349 353 M C 0.137 176.407 176.300 -0.051 0.000 1.305 353 M CA -0.405 54.857 55.300 -0.064 0.000 1.240 353 M CB 0.136 32.690 32.600 -0.077 0.000 1.394 353 M HN 0.243 nan 8.290 nan 0.000 0.438 354 E N 5.385 125.560 120.200 -0.042 0.000 2.408 354 E HA 0.114 4.440 4.350 -0.040 0.000 0.259 354 E C -1.615 174.970 176.600 -0.025 0.000 1.110 354 E CA -1.215 55.166 56.400 -0.032 0.000 0.929 354 E CB 0.052 29.736 29.700 -0.026 0.000 0.971 354 E HN 0.550 nan 8.360 nan 0.000 0.438 355 P HA 0.076 nan 4.420 nan 0.000 0.245 355 P C -0.412 176.873 177.300 -0.025 0.000 1.206 355 P CA 0.356 63.447 63.100 -0.016 0.000 0.781 355 P CB 0.588 32.286 31.700 -0.004 0.000 0.994 356 N N 1.363 120.044 118.700 -0.031 0.000 2.841 356 N HA 0.154 4.870 4.740 -0.040 0.000 0.257 356 N C -1.925 173.541 175.510 -0.073 0.000 1.396 356 N CA -1.179 51.843 53.050 -0.047 0.000 0.823 356 N CB 1.470 39.941 38.487 -0.027 0.000 1.162 356 N HN 0.204 nan 8.380 nan 0.000 0.503 357 P HA -0.000 nan 4.420 nan 0.000 0.227 357 P C -0.057 177.160 177.300 -0.140 0.000 1.161 357 P CA 0.561 63.612 63.100 -0.081 0.000 0.788 357 P CB 0.915 32.582 31.700 -0.056 0.000 0.822 358 R N 0.132 120.491 120.500 -0.235 0.000 2.487 358 R HA 0.421 4.737 4.340 -0.040 0.000 0.288 358 R C -1.167 174.970 176.300 -0.272 0.000 1.394 358 R CA -0.434 55.389 56.100 -0.462 0.000 1.155 358 R CB 1.690 31.530 30.300 -0.766 0.000 1.156 358 R HN -0.146 nan 8.270 nan 0.000 0.553 359 V N 4.739 124.566 119.914 -0.145 0.000 2.407 359 V HA 0.297 4.393 4.120 -0.040 0.000 0.278 359 V C -2.044 174.104 176.094 0.089 0.000 1.037 359 V CA -2.369 59.919 62.300 -0.020 0.000 0.900 359 V CB 1.540 33.314 31.823 -0.083 0.000 0.983 359 V HN 0.514 nan 8.190 nan 0.000 0.459 360 P HA 0.011 nan 4.420 nan 0.000 0.262 360 P C 0.711 177.876 177.300 -0.226 0.000 1.182 360 P CA -0.000 63.051 63.100 -0.081 0.000 0.761 360 P CB 0.582 32.255 31.700 -0.045 0.000 0.795 361 L N 4.070 125.081 121.223 -0.354 0.000 2.127 361 L HA -0.211 4.105 4.340 -0.040 0.000 0.211 361 L C 2.063 178.414 176.870 -0.865 0.000 1.089 361 L CA 2.139 56.655 54.840 -0.540 0.000 0.757 361 L CB -1.102 40.712 42.059 -0.408 0.000 0.899 361 L HN 0.379 nan 8.230 nan 0.000 0.434 362 S N -1.566 113.898 115.700 -0.394 0.000 2.537 362 S HA -0.135 4.312 4.470 -0.040 0.000 0.240 362 S C 1.746 176.299 174.600 -0.079 0.000 0.981 362 S CA 0.681 58.813 58.200 -0.113 0.000 0.948 362 S CB -0.372 62.866 63.200 0.062 0.000 0.759 362 S HN 0.467 nan 8.310 nan 0.000 0.531 363 R N 0.311 120.710 120.500 -0.168 0.000 2.543 363 R HA 0.293 4.610 4.340 -0.040 0.000 0.323 363 R C 1.162 177.421 176.300 -0.068 0.000 1.002 363 R CA 0.443 56.525 56.100 -0.030 0.000 1.106 363 R CB 1.097 31.414 30.300 0.028 0.000 1.280 363 R HN 0.469 nan 8.270 nan 0.000 0.549 364 V N -3.146 116.597 119.914 -0.284 0.000 3.604 364 V HA 0.384 4.480 4.120 -0.040 0.000 0.277 364 V C 0.324 176.307 176.094 -0.184 0.000 1.399 364 V CA -0.196 61.952 62.300 -0.253 0.000 1.034 364 V CB -0.201 31.442 31.823 -0.300 0.000 0.824 364 V HN -0.069 nan 8.190 nan 0.000 0.439 365 F N 1.978 121.953 119.950 0.041 0.000 2.571 365 F HA 0.439 4.943 4.527 -0.038 0.000 0.384 365 F C 0.874 176.674 175.800 -0.001 0.000 1.058 365 F CA 0.208 58.184 58.000 -0.040 0.000 1.200 365 F CB -0.205 38.929 39.000 0.223 0.000 1.077 365 F HN 0.119 nan 8.300 nan 0.000 0.558 366 F N 0.649 120.693 119.950 0.155 0.000 3.006 366 F HA -0.291 4.211 4.527 -0.041 0.000 0.289 366 F C 1.087 176.929 175.800 0.069 0.000 0.772 366 F CA 0.229 58.260 58.000 0.052 0.000 1.162 366 F CB -1.882 37.096 39.000 -0.036 0.000 1.382 366 F HN 0.515 nan 8.300 nan 0.000 0.406 367 A N 0.451 123.346 122.820 0.126 0.000 3.118 367 A HA 0.491 4.787 4.320 -0.040 0.000 0.256 367 A C 1.510 179.015 177.584 -0.132 0.000 1.667 367 A CA 0.361 52.420 52.037 0.037 0.000 1.338 367 A CB -0.528 18.397 19.000 -0.124 0.000 1.127 367 A HN 0.523 nan 8.150 nan 0.000 0.634 368 S N 0.672 116.395 115.700 0.037 0.000 2.442 368 S HA -0.176 4.271 4.470 -0.040 0.000 0.236 368 S C 1.666 176.262 174.600 -0.006 0.000 1.007 368 S CA 0.919 59.144 58.200 0.042 0.000 0.965 368 S CB -0.678 62.431 63.200 -0.152 0.000 0.773 368 S HN 0.986 nan 8.310 nan 0.000 0.504 369 W N 2.336 123.604 121.300 -0.054 0.000 2.465 369 W HA 0.066 4.701 4.660 -0.041 0.000 0.268 369 W C 1.607 178.103 176.519 -0.038 0.000 1.242 369 W CA 0.453 57.749 57.345 -0.081 0.000 1.248 369 W CB -0.749 28.658 29.460 -0.087 0.000 1.118 369 W HN 0.296 nan 8.180 nan 0.000 0.587 370 R N 0.895 120.815 120.500 -0.967 0.000 2.090 370 R HA -0.067 4.249 4.340 -0.040 0.000 0.228 370 R C 2.387 178.486 176.300 -0.335 0.000 1.110 370 R CA 1.609 57.181 56.100 -0.881 0.000 0.973 370 R CB -0.587 29.152 30.300 -0.934 0.000 0.869 370 R HN 0.093 nan 8.270 nan 0.000 0.440 371 V N 0.520 120.332 119.914 -0.171 0.000 2.307 371 V HA -0.193 3.903 4.120 -0.040 0.000 0.245 371 V C 2.330 178.419 176.094 -0.008 0.000 1.045 371 V CA 1.521 63.798 62.300 -0.039 0.000 1.024 371 V CB -0.296 31.582 31.823 0.091 0.000 0.651 371 V HN 0.092 nan 8.190 nan 0.000 0.449 372 V N -0.319 119.605 119.914 0.015 0.000 2.307 372 V HA -0.148 3.948 4.120 -0.040 0.000 0.245 372 V C 1.969 178.021 176.094 -0.070 0.000 1.045 372 V CA 1.897 64.151 62.300 -0.076 0.000 1.024 372 V CB -0.385 31.274 31.823 -0.273 0.000 0.651 372 V HN 0.448 nan 8.190 nan 0.000 0.449 373 L N -0.981 120.234 121.223 -0.013 0.000 2.664 373 L HA 0.262 4.578 4.340 -0.040 0.000 0.233 373 L C 1.036 177.939 176.870 0.056 0.000 1.113 373 L CA 0.362 55.243 54.840 0.067 0.000 0.896 373 L CB 0.147 42.322 42.059 0.194 0.000 1.163 373 L HN 0.279 nan 8.230 nan 0.000 0.497 374 E N 0.450 120.632 120.200 -0.031 0.000 3.167 374 E HA 0.301 4.627 4.350 -0.040 0.000 0.210 374 E C 0.715 177.279 176.600 -0.060 0.000 1.004 374 E CA 0.213 56.582 56.400 -0.053 0.000 1.256 374 E CB 0.841 30.456 29.700 -0.142 0.000 1.193 374 E HN 0.331 nan 8.360 nan 0.000 0.448 375 G N 0.536 109.316 108.800 -0.033 0.000 2.163 375 G HA2 -0.180 3.756 3.960 -0.040 0.000 0.213 375 G HA3 -0.180 3.756 3.960 -0.040 0.000 0.213 375 G C 0.672 175.548 174.900 -0.041 0.000 0.991 375 G CA -0.210 44.869 45.100 -0.035 0.000 0.653 375 G HN 0.806 nan 8.290 nan 0.000 0.518 376 G N -0.234 108.542 108.800 -0.040 0.000 2.645 376 G HA2 -0.055 3.881 3.960 -0.040 0.000 0.239 376 G HA3 -0.055 3.881 3.960 -0.040 0.000 0.239 376 G C 1.086 175.952 174.900 -0.057 0.000 1.331 376 G CA 0.935 46.011 45.100 -0.040 0.000 0.890 376 G HN 1.781 nan 8.290 nan 0.000 0.572 377 I N -2.595 117.940 120.570 -0.057 0.000 3.226 377 I HA 0.213 4.360 4.170 -0.040 0.000 0.277 377 I C 1.665 177.749 176.117 -0.055 0.000 1.243 377 I CA 1.624 62.889 61.300 -0.059 0.000 1.459 377 I CB -0.215 37.747 38.000 -0.064 0.000 1.093 377 I HN 0.297 nan 8.210 nan 0.000 0.453 378 D N 2.793 123.158 120.400 -0.059 0.000 2.104 378 D HA -0.095 4.521 4.640 -0.040 0.000 0.194 378 D C -0.344 175.894 176.300 -0.105 0.000 0.994 378 D CA 1.657 55.613 54.000 -0.073 0.000 0.830 378 D CB -1.670 39.086 40.800 -0.074 0.000 0.959 378 D HN 0.340 nan 8.370 nan 0.000 0.452 379 P HA -0.059 nan 4.420 nan 0.000 0.216 379 P C 1.570 178.817 177.300 -0.088 0.000 1.150 379 P CA 0.831 63.857 63.100 -0.123 0.000 0.837 379 P CB 0.059 31.699 31.700 -0.100 0.000 0.786 380 I N -1.500 119.035 120.570 -0.059 0.000 2.202 380 I HA -0.203 3.944 4.170 -0.040 0.000 0.242 380 I C 2.259 178.380 176.117 0.005 0.000 1.091 380 I CA 1.275 62.562 61.300 -0.022 0.000 1.368 380 I CB -0.624 37.357 38.000 -0.031 0.000 1.058 380 I HN -0.117 nan 8.210 nan 0.000 0.410 381 L N 0.135 121.353 121.223 -0.008 0.000 2.056 381 L HA -0.175 4.141 4.340 -0.040 0.000 0.207 381 L C 2.769 179.670 176.870 0.052 0.000 1.078 381 L CA 1.331 56.185 54.840 0.025 0.000 0.749 381 L CB -0.568 41.499 42.059 0.013 0.000 0.901 381 L HN 0.166 nan 8.230 nan 0.000 0.433 382 R N -0.095 120.383 120.500 -0.037 0.000 2.081 382 R HA -0.112 4.204 4.340 -0.040 0.000 0.235 382 R C 2.394 178.729 176.300 0.059 0.000 1.131 382 R CA 1.279 57.325 56.100 -0.091 0.000 0.960 382 R CB -0.733 29.191 30.300 -0.626 0.000 0.856 382 R HN 0.432 nan 8.270 nan 0.000 0.436 383 G N 1.179 109.994 108.800 0.024 0.000 2.440 383 G HA2 -0.234 3.702 3.960 -0.040 0.000 0.218 383 G HA3 -0.234 3.702 3.960 -0.040 0.000 0.218 383 G C 1.432 176.411 174.900 0.131 0.000 1.154 383 G CA 0.511 45.672 45.100 0.102 0.000 0.767 383 G HN 0.143 nan 8.290 nan 0.000 0.552 384 L N -0.407 120.897 121.223 0.135 0.000 2.141 384 L HA 0.009 4.325 4.340 -0.040 0.000 0.209 384 L C 3.044 180.014 176.870 0.166 0.000 1.094 384 L CA 0.859 55.785 54.840 0.142 0.000 0.763 384 L CB -0.261 41.875 42.059 0.128 0.000 0.908 384 L HN 0.249 nan 8.230 nan 0.000 0.437 385 M N -1.051 118.688 119.600 0.231 0.000 2.236 385 M HA -0.042 4.414 4.480 -0.040 0.000 0.266 385 M C 1.880 178.438 176.300 0.430 0.000 1.070 385 M CA 1.444 56.933 55.300 0.315 0.000 1.137 385 M CB -0.132 32.742 32.600 0.456 0.000 1.378 385 M HN 0.235 nan 8.290 nan 0.000 0.426 386 A N -0.396 122.661 122.820 0.396 0.000 2.423 386 A HA 0.227 4.523 4.320 -0.040 0.000 0.246 386 A C 0.287 177.923 177.584 0.087 0.000 1.278 386 A CA -0.026 52.183 52.037 0.288 0.000 0.903 386 A CB -0.108 18.993 19.000 0.169 0.000 0.997 386 A HN 0.254 nan 8.150 nan 0.000 0.510 387 T N 2.046 116.608 114.554 0.012 0.000 2.829 387 T HA 0.531 4.857 4.350 -0.040 0.000 0.280 387 T C -2.955 171.691 174.700 -0.090 0.000 0.999 387 T CA -1.161 60.829 62.100 -0.183 0.000 0.983 387 T CB 1.738 70.303 68.868 -0.504 0.000 0.968 387 T HN 0.002 nan 8.240 nan 0.000 0.446 388 P HA 0.402 nan 4.420 nan 0.000 0.271 388 P C -0.593 176.707 177.300 -0.000 0.000 1.216 388 P CA -0.433 62.656 63.100 -0.018 0.000 0.776 388 P CB 0.366 32.057 31.700 -0.013 0.000 0.881 389 A N 2.752 125.600 122.820 0.046 0.000 2.366 389 A HA 0.196 4.492 4.320 -0.040 0.000 0.250 389 A C 0.397 178.018 177.584 0.062 0.000 1.099 389 A CA -0.271 51.806 52.037 0.067 0.000 0.794 389 A CB -0.046 19.001 19.000 0.077 0.000 1.056 389 A HN 0.560 nan 8.150 nan 0.000 0.499 390 K N 0.404 120.849 120.400 0.074 0.000 2.298 390 K HA 0.358 4.655 4.320 -0.040 0.000 0.280 390 K C -0.840 175.794 176.600 0.056 0.000 1.032 390 K CA -0.446 55.883 56.287 0.070 0.000 0.958 390 K CB 0.433 32.980 32.500 0.078 0.000 0.978 390 K HN 0.516 nan 8.250 nan 0.000 0.472 391 L N 4.080 125.332 121.223 0.049 0.000 2.305 391 L HA 0.224 4.540 4.340 -0.040 0.000 0.281 391 L C -0.458 176.435 176.870 0.037 0.000 1.085 391 L CA -0.108 54.757 54.840 0.041 0.000 0.813 391 L CB 0.819 42.898 42.059 0.034 0.000 1.157 391 L HN 0.694 nan 8.230 nan 0.000 0.436 392 N N 4.650 123.370 118.700 0.034 0.000 2.442 392 N HA 0.287 5.004 4.740 -0.040 0.000 0.265 392 N C -1.063 174.453 175.510 0.010 0.000 1.138 392 N CA 0.142 53.205 53.050 0.022 0.000 0.956 392 N CB 0.325 38.823 38.487 0.018 0.000 1.067 392 N HN 0.620 nan 8.380 nan 0.000 0.474 393 R N 2.392 122.897 120.500 0.009 0.000 2.795 393 R HA 0.224 4.540 4.340 -0.040 0.000 0.275 393 R C 0.702 177.000 176.300 -0.003 0.000 0.981 393 R CA -0.746 55.356 56.100 0.004 0.000 0.917 393 R CB 1.313 31.620 30.300 0.012 0.000 1.202 393 R HN 0.562 nan 8.270 nan 0.000 0.469 394 Q N 0.917 120.712 119.800 -0.009 0.000 2.291 394 Q HA -0.151 4.165 4.340 -0.040 0.000 0.206 394 Q C 0.705 176.703 176.000 -0.004 0.000 0.976 394 Q CA 1.418 57.212 55.803 -0.015 0.000 0.875 394 Q CB 0.044 28.773 28.738 -0.015 0.000 0.927 394 Q HN 0.468 nan 8.270 nan 0.000 0.450 395 N N -1.006 117.697 118.700 0.005 0.000 2.235 395 N HA -0.003 4.713 4.740 -0.040 0.000 0.231 395 N C -0.552 174.970 175.510 0.019 0.000 1.177 395 N CA 0.004 53.062 53.050 0.012 0.000 0.874 395 N CB 0.648 39.142 38.487 0.011 0.000 1.097 395 N HN 0.093 nan 8.380 nan 0.000 0.518 396 Q N 0.522 120.335 119.800 0.021 0.000 3.007 396 Q HA 0.377 4.693 4.340 -0.040 0.000 0.321 396 Q C 0.353 176.375 176.000 0.037 0.000 0.784 396 Q CA -0.113 55.709 55.803 0.030 0.000 0.990 396 Q CB 0.660 29.416 28.738 0.030 0.000 1.493 396 Q HN 0.155 nan 8.270 nan 0.000 0.382 397 I N 0.198 120.794 120.570 0.044 0.000 2.193 397 I HA 0.029 4.175 4.170 -0.040 0.000 0.240 397 I C 0.894 177.076 176.117 0.109 0.000 1.084 397 I CA 0.792 62.126 61.300 0.056 0.000 1.365 397 I CB 0.310 38.341 38.000 0.050 0.000 1.064 397 I HN 0.288 nan 8.210 nan 0.000 0.410 398 A N 0.177 123.072 122.820 0.125 0.000 2.547 398 A HA 0.567 4.863 4.320 -0.040 0.000 0.297 398 A C -0.644 176.978 177.584 0.063 0.000 1.056 398 A CA -0.620 51.492 52.037 0.124 0.000 0.688 398 A CB 1.120 20.241 19.000 0.202 0.000 1.282 398 A HN 0.016 nan 8.150 nan 0.000 0.400 399 V N -0.003 119.933 119.914 0.036 0.000 2.881 399 V HA 0.341 4.437 4.120 -0.040 0.000 0.303 399 V C 0.565 176.648 176.094 -0.019 0.000 1.070 399 V CA 0.192 62.494 62.300 0.003 0.000 1.074 399 V CB 0.781 32.595 31.823 -0.015 0.000 1.012 399 V HN 0.772 nan 8.190 nan 0.000 0.482 400 D N 1.151 121.534 120.400 -0.028 0.000 2.310 400 D HA -0.069 4.547 4.640 -0.040 0.000 0.212 400 D C 1.900 178.174 176.300 -0.043 0.000 0.965 400 D CA 0.888 54.867 54.000 -0.035 0.000 0.879 400 D CB 0.081 40.864 40.800 -0.029 0.000 0.921 400 D HN 0.734 nan 8.370 nan 0.000 0.510 401 E N 0.141 120.307 120.200 -0.057 0.000 2.160 401 E HA -0.128 4.199 4.350 -0.040 0.000 0.195 401 E C 2.181 178.806 176.600 0.041 0.000 0.991 401 E CA 0.614 56.992 56.400 -0.037 0.000 0.810 401 E CB 0.023 29.658 29.700 -0.107 0.000 0.742 401 E HN 0.577 nan 8.360 nan 0.000 0.466 402 I N -3.481 117.077 120.570 -0.019 0.000 3.939 402 I HA 0.215 4.361 4.170 -0.040 0.000 0.313 402 I C 2.283 178.297 176.117 -0.172 0.000 1.274 402 I CA -0.034 61.197 61.300 -0.115 0.000 1.301 402 I CB 0.109 38.008 38.000 -0.167 0.000 1.105 402 I HN -0.180 nan 8.210 nan 0.000 0.427 403 R N 0.975 121.411 120.500 -0.107 0.000 2.173 403 R HA 0.076 4.392 4.340 -0.040 0.000 0.208 403 R C 1.640 177.888 176.300 -0.087 0.000 1.035 403 R CA 0.845 56.884 56.100 -0.103 0.000 1.004 403 R CB 0.353 30.620 30.300 -0.056 0.000 0.917 403 R HN 0.343 nan 8.270 nan 0.000 0.462 404 E N -0.525 119.637 120.200 -0.063 0.000 2.364 404 E HA 0.082 4.408 4.350 -0.040 0.000 0.203 404 E C 0.718 177.299 176.600 -0.032 0.000 0.888 404 E CA 0.387 56.760 56.400 -0.045 0.000 0.989 404 E CB 0.716 30.399 29.700 -0.028 0.000 0.985 404 E HN 0.166 nan 8.360 nan 0.000 0.499 405 R N 0.772 121.262 120.500 -0.017 0.000 2.629 405 R HA 0.245 4.561 4.340 -0.040 0.000 0.386 405 R C 0.035 176.383 176.300 0.080 0.000 1.071 405 R CA -0.333 55.790 56.100 0.038 0.000 1.104 405 R CB 0.481 30.815 30.300 0.058 0.000 1.370 405 R HN -0.083 nan 8.270 nan 0.000 0.574 406 L N 1.337 122.505 121.223 -0.092 0.000 2.513 406 L HA 0.047 4.363 4.340 -0.040 0.000 0.272 406 L C 0.182 176.934 176.870 -0.197 0.000 1.187 406 L CA 1.056 55.667 54.840 -0.380 0.000 0.895 406 L CB -0.443 41.180 42.059 -0.726 0.000 1.147 406 L HN 0.431 nan 8.230 nan 0.000 0.483 407 F N 2.203 122.087 119.950 -0.109 0.000 3.093 407 F HA -0.350 4.154 4.527 -0.037 0.000 0.287 407 F C 1.639 177.533 175.800 0.158 0.000 0.882 407 F CA 0.803 58.870 58.000 0.111 0.000 1.063 407 F CB -1.209 37.817 39.000 0.044 0.000 1.097 407 F HN 0.763 nan 8.300 nan 0.000 0.604 408 E N 0.981 121.392 120.200 0.351 0.000 2.130 408 E HA -0.256 4.071 4.350 -0.040 0.000 0.196 408 E C 1.831 178.540 176.600 0.182 0.000 0.998 408 E CA 1.919 58.446 56.400 0.211 0.000 0.806 408 E CB -0.026 29.776 29.700 0.170 0.000 0.738 408 E HN 0.692 nan 8.360 nan 0.000 0.459 409 Q N -0.427 119.506 119.800 0.222 0.000 2.435 409 Q HA -0.047 4.269 4.340 -0.040 0.000 0.207 409 Q C 1.649 177.716 176.000 0.112 0.000 0.956 409 Q CA 1.074 56.969 55.803 0.154 0.000 0.917 409 Q CB 0.755 29.595 28.738 0.171 0.000 0.997 409 Q HN 0.358 nan 8.270 nan 0.000 0.497 410 V N -3.961 116.027 119.914 0.123 0.000 3.253 410 V HA 0.339 4.435 4.120 -0.040 0.000 0.320 410 V C -0.013 176.091 176.094 0.017 0.000 1.442 410 V CA -0.261 62.051 62.300 0.019 0.000 1.097 410 V CB 0.379 32.139 31.823 -0.105 0.000 1.008 410 V HN -0.000 nan 8.190 nan 0.000 0.463 411 M N 0.987 120.632 119.600 0.074 0.000 2.658 411 M HA 0.525 4.981 4.480 -0.040 0.000 0.295 411 M C 1.217 177.548 176.300 0.051 0.000 1.248 411 M CA -0.483 54.859 55.300 0.069 0.000 0.843 411 M CB 2.167 34.836 32.600 0.116 0.000 1.749 411 M HN 0.258 nan 8.290 nan 0.000 0.464 412 R N 0.782 121.303 120.500 0.035 0.000 2.152 412 R HA 0.073 4.389 4.340 -0.040 0.000 0.232 412 R C 0.418 176.732 176.300 0.023 0.000 1.117 412 R CA 1.226 57.339 56.100 0.022 0.000 0.981 412 R CB -0.490 29.817 30.300 0.011 0.000 0.870 412 R HN 0.687 nan 8.270 nan 0.000 0.451 413 I N -4.315 116.273 120.570 0.029 0.000 3.102 413 I HA 0.581 4.727 4.170 -0.040 0.000 0.310 413 I C -0.263 175.876 176.117 0.036 0.000 1.246 413 I CA -1.556 59.759 61.300 0.025 0.000 0.979 413 I CB 1.912 39.916 38.000 0.007 0.000 1.267 413 I HN -0.068 nan 8.210 nan 0.000 0.451 414 G N 3.085 111.902 108.800 0.029 0.000 2.398 414 G HA2 0.461 4.397 3.960 -0.040 0.000 0.246 414 G HA3 0.461 4.397 3.960 -0.040 0.000 0.246 414 G C -0.316 174.573 174.900 -0.019 0.000 1.289 414 G CA -0.492 44.622 45.100 0.024 0.000 0.869 414 G HN 0.587 nan 8.290 nan 0.000 0.543 415 L N 0.968 122.155 121.223 -0.060 0.000 2.448 415 L HA 0.424 4.740 4.340 -0.040 0.000 0.258 415 L C -0.064 176.706 176.870 -0.168 0.000 1.104 415 L CA -0.913 53.859 54.840 -0.113 0.000 0.800 415 L CB 1.160 43.129 42.059 -0.150 0.000 1.241 415 L HN 0.378 nan 8.230 nan 0.000 0.472 416 D N 0.617 120.913 120.400 -0.174 0.000 2.462 416 D HA 0.164 4.780 4.640 -0.040 0.000 0.245 416 D C 0.330 176.477 176.300 -0.256 0.000 1.122 416 D CA -0.518 53.369 54.000 -0.188 0.000 0.864 416 D CB 1.652 42.371 40.800 -0.136 0.000 1.098 416 D HN 0.277 nan 8.370 nan 0.000 0.541 417 L N 6.614 127.630 121.223 -0.344 0.000 1.989 417 L HA 0.061 4.377 4.340 -0.040 0.000 0.211 417 L C -1.021 175.574 176.870 -0.458 0.000 1.071 417 L CA 1.965 56.535 54.840 -0.450 0.000 0.749 417 L CB -1.297 40.398 42.059 -0.606 0.000 0.890 417 L HN 0.347 nan 8.230 nan 0.000 0.431 418 P HA -0.194 nan 4.420 nan 0.000 0.215 418 P C 1.565 178.601 177.300 -0.440 0.000 1.157 418 P CA 2.256 64.970 63.100 -0.643 0.000 0.874 418 P CB -0.195 31.339 31.700 -0.277 0.000 0.790 419 A N -0.874 121.798 122.820 -0.247 0.000 1.902 419 A HA -0.170 4.127 4.320 -0.040 0.000 0.217 419 A C 2.221 179.703 177.584 -0.170 0.000 1.181 419 A CA 1.460 53.395 52.037 -0.170 0.000 0.623 419 A CB -1.680 17.237 19.000 -0.139 0.000 0.818 419 A HN 0.106 nan 8.150 nan 0.000 0.443 420 L N -0.301 120.823 121.223 -0.165 0.000 2.079 420 L HA -0.255 4.061 4.340 -0.040 0.000 0.210 420 L C 2.335 179.173 176.870 -0.053 0.000 1.081 420 L CA 1.752 56.565 54.840 -0.045 0.000 0.752 420 L CB -0.737 41.291 42.059 -0.051 0.000 0.896 420 L HN 0.519 nan 8.230 nan 0.000 0.433 421 N N -0.346 118.210 118.700 -0.239 0.000 2.104 421 N HA -0.204 4.512 4.740 -0.040 0.000 0.190 421 N C 1.935 177.373 175.510 -0.119 0.000 1.024 421 N CA 1.302 54.184 53.050 -0.280 0.000 0.853 421 N CB -0.142 37.888 38.487 -0.762 0.000 1.008 421 N HN 0.326 nan 8.380 nan 0.000 0.424 422 M N 0.172 119.715 119.600 -0.094 0.000 2.156 422 M HA -0.148 4.309 4.480 -0.040 0.000 0.264 422 M C 2.306 178.618 176.300 0.019 0.000 1.067 422 M CA 1.271 56.593 55.300 0.038 0.000 1.131 422 M CB -0.136 32.514 32.600 0.083 0.000 1.368 422 M HN 0.084 nan 8.290 nan 0.000 0.416 423 Q N 0.559 120.312 119.800 -0.078 0.000 2.167 423 Q HA -0.174 4.142 4.340 -0.040 0.000 0.202 423 Q C 1.963 177.959 176.000 -0.006 0.000 0.970 423 Q CA 1.607 57.279 55.803 -0.218 0.000 0.855 423 Q CB -0.063 28.287 28.738 -0.646 0.000 0.911 423 Q HN 0.166 nan 8.270 nan 0.000 0.438 424 R N -0.134 120.480 120.500 0.190 0.000 2.075 424 R HA -0.079 4.238 4.340 -0.040 0.000 0.232 424 R C 2.222 178.562 176.300 0.067 0.000 1.126 424 R CA 1.861 58.120 56.100 0.264 0.000 0.963 424 R CB -0.723 29.617 30.300 0.068 0.000 0.858 424 R HN 0.438 nan 8.270 nan 0.000 0.435 425 S N -0.175 115.557 115.700 0.053 0.000 2.400 425 S HA -0.171 4.275 4.470 -0.040 0.000 0.232 425 S C 1.967 176.681 174.600 0.190 0.000 1.025 425 S CA 1.163 59.423 58.200 0.099 0.000 0.993 425 S CB -0.302 62.974 63.200 0.126 0.000 0.808 425 S HN 0.373 nan 8.310 nan 0.000 0.478 426 R N 1.139 121.757 120.500 0.198 0.000 2.090 426 R HA 0.043 4.359 4.340 -0.040 0.000 0.228 426 R C 2.204 178.641 176.300 0.228 0.000 1.110 426 R CA 1.224 57.452 56.100 0.214 0.000 0.973 426 R CB -0.562 29.881 30.300 0.238 0.000 0.869 426 R HN 0.478 nan 8.270 nan 0.000 0.440 427 D N 0.397 120.993 120.400 0.327 0.000 2.158 427 D HA -0.190 4.426 4.640 -0.040 0.000 0.197 427 D C 1.249 177.771 176.300 0.370 0.000 0.995 427 D CA 1.403 55.631 54.000 0.380 0.000 0.846 427 D CB -0.027 41.188 40.800 0.692 0.000 0.941 427 D HN 0.422 nan 8.370 nan 0.000 0.456 428 H N -1.507 117.667 119.070 0.173 0.000 2.539 428 H HA 0.230 4.763 4.556 -0.040 0.000 0.267 428 H C 1.120 176.518 175.328 0.116 0.000 0.982 428 H CA 0.111 56.239 56.048 0.134 0.000 1.146 428 H CB 0.319 30.164 29.762 0.137 0.000 1.382 428 H HN 0.273 nan 8.280 nan 0.000 0.577 429 G N 1.711 110.641 108.800 0.217 0.000 2.249 429 G HA2 -0.293 3.643 3.960 -0.040 0.000 0.273 429 G HA3 -0.293 3.643 3.960 -0.040 0.000 0.273 429 G C 0.124 175.132 174.900 0.181 0.000 1.036 429 G CA -0.011 45.179 45.100 0.151 0.000 0.824 429 G HN 0.281 nan 8.290 nan 0.000 0.504 430 L N 0.275 121.641 121.223 0.239 0.000 2.367 430 L HA 0.301 4.617 4.340 -0.040 0.000 0.275 430 L C -1.155 175.894 176.870 0.299 0.000 1.129 430 L CA -1.836 53.194 54.840 0.317 0.000 0.839 430 L CB 0.534 42.794 42.059 0.336 0.000 1.133 430 L HN -0.018 nan 8.230 nan 0.000 0.453 431 P HA 0.024 nan 4.420 nan 0.000 0.269 431 P C 0.130 177.553 177.300 0.205 0.000 1.217 431 P CA -0.157 62.976 63.100 0.054 0.000 0.783 431 P CB 0.495 31.970 31.700 -0.375 0.000 0.898 432 G N -0.325 108.533 108.800 0.098 0.000 2.588 432 G HA2 -0.003 3.933 3.960 -0.040 0.000 0.278 432 G HA3 -0.003 3.933 3.960 -0.040 0.000 0.278 432 G C 0.345 175.387 174.900 0.236 0.000 1.307 432 G CA -0.210 44.988 45.100 0.163 0.000 1.016 432 G HN 0.494 nan 8.290 nan 0.000 0.503 433 Y N 0.320 120.673 120.300 0.088 0.000 2.081 433 Y HA -0.251 4.276 4.550 -0.038 0.000 0.280 433 Y C 2.707 178.670 175.900 0.104 0.000 1.163 433 Y CA 2.675 60.839 58.100 0.107 0.000 1.135 433 Y CB -0.142 38.313 38.460 -0.008 0.000 0.970 433 Y HN 0.416 nan 8.280 nan 0.000 0.498 434 N N 0.275 118.998 118.700 0.038 0.000 2.223 434 N HA -0.142 4.575 4.740 -0.040 0.000 0.185 434 N C 1.927 177.372 175.510 -0.108 0.000 1.016 434 N CA 1.330 54.331 53.050 -0.081 0.000 0.863 434 N CB -0.734 37.764 38.487 0.020 0.000 0.983 434 N HN 0.552 nan 8.380 nan 0.000 0.429 435 A N -0.261 122.481 122.820 -0.129 0.000 1.933 435 A HA -0.113 4.184 4.320 -0.040 0.000 0.218 435 A C 2.048 179.449 177.584 -0.304 0.000 1.175 435 A CA 1.023 52.908 52.037 -0.253 0.000 0.628 435 A CB -1.002 17.769 19.000 -0.381 0.000 0.814 435 A HN 0.423 nan 8.150 nan 0.000 0.444 436 W N -0.369 120.920 121.300 -0.019 0.000 2.418 436 W HA -0.036 4.596 4.660 -0.046 0.000 0.292 436 W C 2.543 179.070 176.519 0.014 0.000 1.213 436 W CA 0.627 57.986 57.345 0.023 0.000 1.283 436 W CB -0.031 29.417 29.460 -0.020 0.000 1.119 436 W HN 0.153 nan 8.180 nan 0.000 0.542 437 R N 0.432 120.931 120.500 -0.001 0.000 2.083 437 R HA -0.151 4.165 4.340 -0.040 0.000 0.237 437 R C 2.026 178.323 176.300 -0.005 0.000 1.137 437 R CA 1.543 57.586 56.100 -0.095 0.000 0.951 437 R CB -1.063 29.059 30.300 -0.297 0.000 0.851 437 R HN 0.288 nan 8.270 nan 0.000 0.434 438 R N 0.021 120.512 120.500 -0.014 0.000 2.073 438 R HA -0.159 4.157 4.340 -0.040 0.000 0.234 438 R C 2.285 178.605 176.300 0.033 0.000 1.134 438 R CA 1.630 57.727 56.100 -0.006 0.000 0.952 438 R CB -0.492 29.790 30.300 -0.030 0.000 0.850 438 R HN 0.164 nan 8.270 nan 0.000 0.433 439 F N 0.721 120.639 119.950 -0.054 0.000 2.154 439 F HA -0.255 4.249 4.527 -0.039 0.000 0.301 439 F C 1.801 177.644 175.800 0.072 0.000 1.087 439 F CA 1.489 59.488 58.000 -0.001 0.000 1.274 439 F CB -0.379 38.630 39.000 0.014 0.000 1.009 439 F HN 0.072 nan 8.300 nan 0.000 0.485 440 c N 0.988 119.597 118.600 0.015 0.000 2.576 440 c HA 0.357 4.903 4.570 -0.040 0.000 0.267 440 c C 1.883 175.947 174.090 -0.043 0.000 1.364 440 c CA 0.685 56.989 56.329 -0.041 0.000 1.723 440 c CB -1.480 41.111 42.510 0.135 0.000 1.778 440 c HN 0.913 nan 8.230 nan 0.000 0.572 441 G N 0.856 109.621 108.800 -0.058 0.000 2.160 441 G HA2 -0.243 3.693 3.960 -0.040 0.000 0.251 441 G HA3 -0.243 3.693 3.960 -0.040 0.000 0.251 441 G C -0.155 174.737 174.900 -0.013 0.000 1.008 441 G CA 0.020 45.095 45.100 -0.040 0.000 0.724 441 G HN 0.541 nan 8.290 nan 0.000 0.514 442 L N 0.022 121.242 121.223 -0.006 0.000 2.325 442 L HA 0.496 4.812 4.340 -0.040 0.000 0.278 442 L C -1.905 174.955 176.870 -0.017 0.000 1.023 442 L CA -2.575 52.262 54.840 -0.004 0.000 0.811 442 L CB 1.616 43.673 42.059 -0.002 0.000 1.249 442 L HN -0.168 nan 8.230 nan 0.000 0.431 443 P HA -0.007 nan 4.420 nan 0.000 0.265 443 P C -1.341 175.956 177.300 -0.005 0.000 1.187 443 P CA -0.017 63.083 63.100 -0.000 0.000 0.766 443 P CB 0.355 32.063 31.700 0.013 0.000 0.820 444 Q N 4.444 124.244 119.800 -0.001 0.000 2.430 444 Q HA 0.294 4.610 4.340 -0.040 0.000 0.245 444 Q C -2.079 173.949 176.000 0.048 0.000 1.021 444 Q CA -1.832 53.974 55.803 0.006 0.000 0.867 444 Q CB 0.414 29.147 28.738 -0.009 0.000 1.210 444 Q HN 0.354 nan 8.270 nan 0.000 0.487 445 P HA -0.022 nan 4.420 nan 0.000 0.271 445 P C -0.404 176.947 177.300 0.086 0.000 1.226 445 P CA 0.067 63.224 63.100 0.095 0.000 0.765 445 P CB 1.266 33.044 31.700 0.131 0.000 0.835 446 E N 1.000 121.234 120.200 0.057 0.000 2.447 446 E HA 0.059 4.385 4.350 -0.040 0.000 0.204 446 E C 0.924 177.549 176.600 0.043 0.000 0.977 446 E CA 0.676 57.105 56.400 0.048 0.000 0.950 446 E CB 0.378 30.099 29.700 0.035 0.000 0.975 446 E HN 0.581 nan 8.360 nan 0.000 0.496 447 T N -2.827 111.751 114.554 0.040 0.000 2.926 447 T HA 0.335 4.661 4.350 -0.040 0.000 0.289 447 T C 1.108 175.827 174.700 0.033 0.000 1.054 447 T CA -0.553 61.567 62.100 0.034 0.000 1.015 447 T CB 1.974 70.859 68.868 0.027 0.000 1.167 447 T HN -0.211 nan 8.240 nan 0.000 0.526 448 V N 1.346 121.277 119.914 0.028 0.000 2.490 448 V HA 0.070 4.166 4.120 -0.040 0.000 0.250 448 V C 2.338 178.445 176.094 0.021 0.000 1.061 448 V CA 2.791 65.106 62.300 0.024 0.000 1.064 448 V CB -1.200 30.636 31.823 0.022 0.000 0.670 448 V HN 1.091 nan 8.190 nan 0.000 0.461 449 G N -1.411 107.402 108.800 0.022 0.000 2.402 449 G HA2 -0.259 3.677 3.960 -0.040 0.000 0.216 449 G HA3 -0.259 3.677 3.960 -0.040 0.000 0.216 449 G C 1.426 176.341 174.900 0.024 0.000 1.162 449 G CA 0.879 45.991 45.100 0.020 0.000 0.777 449 G HN 0.573 nan 8.290 nan 0.000 0.539 450 Q N -0.702 119.115 119.800 0.029 0.000 2.079 450 Q HA 0.008 4.324 4.340 -0.040 0.000 0.200 450 Q C 2.465 178.492 176.000 0.045 0.000 0.974 450 Q CA 0.888 56.713 55.803 0.036 0.000 0.840 450 Q CB -0.237 28.525 28.738 0.040 0.000 0.898 450 Q HN 0.391 nan 8.270 nan 0.000 0.430 451 L N 0.449 121.698 121.223 0.044 0.000 2.083 451 L HA -0.057 4.259 4.340 -0.040 0.000 0.209 451 L C 2.074 178.958 176.870 0.023 0.000 1.083 451 L CA 2.139 57.002 54.840 0.039 0.000 0.752 451 L CB -0.993 41.074 42.059 0.013 0.000 0.899 451 L HN 0.195 nan 8.230 nan 0.000 0.433 452 G N -1.992 106.819 108.800 0.018 0.000 2.442 452 G HA2 -0.264 3.672 3.960 -0.040 0.000 0.219 452 G HA3 -0.264 3.672 3.960 -0.040 0.000 0.219 452 G C 1.451 176.361 174.900 0.018 0.000 1.141 452 G CA 1.246 46.354 45.100 0.013 0.000 0.763 452 G HN 0.430 nan 8.290 nan 0.000 0.554 453 T N 0.697 115.265 114.554 0.024 0.000 2.737 453 T HA -0.090 4.236 4.350 -0.040 0.000 0.265 453 T C 2.568 177.287 174.700 0.031 0.000 1.038 453 T CA 1.190 63.305 62.100 0.025 0.000 1.144 453 T CB -0.285 68.599 68.868 0.025 0.000 0.866 453 T HN 0.056 nan 8.240 nan 0.000 0.434 454 V N 1.599 121.540 119.914 0.045 0.000 2.332 454 V HA -0.091 4.005 4.120 -0.040 0.000 0.248 454 V C 2.298 178.423 176.094 0.052 0.000 1.055 454 V CA 1.513 63.851 62.300 0.063 0.000 1.038 454 V CB -0.583 31.306 31.823 0.110 0.000 0.651 454 V HN 0.460 nan 8.190 nan 0.000 0.450 455 L N -0.950 120.293 121.223 0.034 0.000 2.558 455 L HA 0.167 4.484 4.340 -0.040 0.000 0.225 455 L C 1.118 177.993 176.870 0.008 0.000 1.128 455 L CA 0.158 55.006 54.840 0.014 0.000 0.868 455 L CB -0.310 41.742 42.059 -0.013 0.000 1.006 455 L HN 0.295 nan 8.230 nan 0.000 0.454 456 R N 1.143 121.651 120.500 0.013 0.000 3.516 456 R HA -0.201 4.115 4.340 -0.040 0.000 0.271 456 R C -0.204 176.099 176.300 0.005 0.000 1.098 456 R CA 0.467 56.573 56.100 0.010 0.000 0.732 456 R CB -2.057 28.248 30.300 0.009 0.000 1.152 456 R HN 0.374 nan 8.270 nan 0.000 0.455 457 N N 0.234 118.936 118.700 0.004 0.000 3.049 457 N HA 0.027 4.743 4.740 -0.040 0.000 0.241 457 N C 0.012 175.523 175.510 0.001 0.000 1.323 457 N CA -0.317 52.734 53.050 0.001 0.000 0.824 457 N CB 1.005 39.490 38.487 -0.004 0.000 1.557 457 N HN 0.071 nan 8.380 nan 0.000 0.612 458 L N 3.847 125.073 121.223 0.004 0.000 2.156 458 L HA 0.162 4.478 4.340 -0.040 0.000 0.208 458 L C 2.180 179.053 176.870 0.005 0.000 1.095 458 L CA 1.823 56.666 54.840 0.006 0.000 0.770 458 L CB -0.214 41.850 42.059 0.008 0.000 0.914 458 L HN 0.555 nan 8.230 nan 0.000 0.439 459 K N -0.781 119.621 120.400 0.004 0.000 2.026 459 K HA -0.220 4.076 4.320 -0.040 0.000 0.208 459 K C 2.116 178.719 176.600 0.004 0.000 1.048 459 K CA 1.891 58.181 56.287 0.005 0.000 0.929 459 K CB -0.323 32.180 32.500 0.005 0.000 0.713 459 K HN 0.314 nan 8.250 nan 0.000 0.439 460 L N 1.005 122.228 121.223 0.000 0.000 2.093 460 L HA -0.048 4.268 4.340 -0.040 0.000 0.208 460 L C 2.165 179.033 176.870 -0.005 0.000 1.085 460 L CA 1.979 56.817 54.840 -0.003 0.000 0.755 460 L CB -0.700 41.351 42.059 -0.013 0.000 0.904 460 L HN 0.223 nan 8.230 nan 0.000 0.435 461 A N -0.312 122.504 122.820 -0.007 0.000 1.902 461 A HA -0.204 4.093 4.320 -0.040 0.000 0.217 461 A C 2.401 179.990 177.584 0.009 0.000 1.181 461 A CA 1.677 53.710 52.037 -0.008 0.000 0.623 461 A CB -0.517 18.482 19.000 -0.003 0.000 0.818 461 A HN 0.503 nan 8.150 nan 0.000 0.443 462 R N -0.234 120.272 120.500 0.011 0.000 2.081 462 R HA -0.105 4.212 4.340 -0.040 0.000 0.235 462 R C 2.175 178.487 176.300 0.021 0.000 1.131 462 R CA 1.561 57.671 56.100 0.016 0.000 0.960 462 R CB -0.358 29.949 30.300 0.012 0.000 0.856 462 R HN 0.523 nan 8.270 nan 0.000 0.436 463 K N 0.733 121.143 120.400 0.018 0.000 2.057 463 K HA -0.106 4.190 4.320 -0.040 0.000 0.207 463 K C 2.203 178.828 176.600 0.041 0.000 1.049 463 K CA 1.163 57.462 56.287 0.020 0.000 0.931 463 K CB -0.182 32.328 32.500 0.016 0.000 0.714 463 K HN 0.120 nan 8.250 nan 0.000 0.440 464 L N 0.402 121.664 121.223 0.065 0.000 2.083 464 L HA -0.169 4.147 4.340 -0.040 0.000 0.209 464 L C 2.459 179.444 176.870 0.191 0.000 1.083 464 L CA 0.768 55.702 54.840 0.156 0.000 0.752 464 L CB -0.258 41.851 42.059 0.084 0.000 0.899 464 L HN 0.233 nan 8.230 nan 0.000 0.433 465 M N -0.934 118.726 119.600 0.099 0.000 2.254 465 M HA -0.107 4.349 4.480 -0.040 0.000 0.265 465 M C 2.163 178.504 176.300 0.069 0.000 1.066 465 M CA 1.290 56.645 55.300 0.090 0.000 1.123 465 M CB -0.875 31.757 32.600 0.054 0.000 1.388 465 M HN 0.150 nan 8.290 nan 0.000 0.425 466 E N 0.291 120.515 120.200 0.039 0.000 2.106 466 E HA -0.142 4.184 4.350 -0.040 0.000 0.192 466 E C 2.092 178.683 176.600 -0.015 0.000 0.984 466 E CA 0.959 57.366 56.400 0.011 0.000 0.806 466 E CB -0.311 29.388 29.700 -0.001 0.000 0.750 466 E HN 0.510 nan 8.360 nan 0.000 0.458 467 Q N -0.671 119.105 119.800 -0.041 0.000 2.123 467 Q HA -0.025 4.292 4.340 -0.040 0.000 0.196 467 Q C 1.836 177.712 176.000 -0.207 0.000 0.958 467 Q CA 1.063 56.754 55.803 -0.187 0.000 0.841 467 Q CB -0.178 28.349 28.738 -0.352 0.000 0.915 467 Q HN 0.437 nan 8.270 nan 0.000 0.455 468 Y N -0.994 119.312 120.300 0.009 0.000 2.507 468 Y HA 0.229 4.780 4.550 0.003 0.000 0.263 468 Y C 1.817 177.729 175.900 0.021 0.000 1.093 468 Y CA 0.630 58.742 58.100 0.018 0.000 1.285 468 Y CB 0.492 38.964 38.460 0.021 0.000 1.115 468 Y HN 0.276 nan 8.280 nan 0.000 0.533 469 G N -0.332 108.566 108.800 0.162 0.000 2.498 469 G HA2 -0.314 3.622 3.960 -0.040 0.000 0.229 469 G HA3 -0.314 3.622 3.960 -0.040 0.000 0.229 469 G C 0.534 175.489 174.900 0.092 0.000 1.156 469 G CA 0.646 45.806 45.100 0.100 0.000 0.680 469 G HN 0.471 nan 8.290 nan 0.000 0.512 470 T N 0.434 115.054 114.554 0.109 0.000 2.933 470 T HA 0.645 4.971 4.350 -0.040 0.000 0.305 470 T C -2.289 172.447 174.700 0.060 0.000 1.092 470 T CA -0.566 61.580 62.100 0.076 0.000 1.008 470 T CB 2.301 71.208 68.868 0.065 0.000 1.102 470 T HN -0.056 nan 8.240 nan 0.000 0.469 471 P HA 0.064 nan 4.420 nan 0.000 0.230 471 P C 1.132 178.489 177.300 0.095 0.000 1.158 471 P CA 0.416 63.544 63.100 0.046 0.000 0.769 471 P CB 0.157 31.922 31.700 0.107 0.000 0.807 472 N N -0.436 118.307 118.700 0.072 0.000 2.381 472 N HA -0.064 4.652 4.740 -0.040 0.000 0.182 472 N C 1.001 176.540 175.510 0.048 0.000 1.025 472 N CA 0.954 54.042 53.050 0.064 0.000 0.888 472 N CB -0.459 38.055 38.487 0.044 0.000 0.965 472 N HN 0.166 nan 8.380 nan 0.000 0.438 473 N N 0.285 118.998 118.700 0.021 0.000 2.254 473 N HA 0.191 4.907 4.740 -0.040 0.000 0.190 473 N C 0.149 175.544 175.510 -0.191 0.000 1.107 473 N CA -0.121 52.941 53.050 0.021 0.000 0.869 473 N CB 0.671 39.234 38.487 0.127 0.000 0.983 473 N HN 0.201 nan 8.380 nan 0.000 0.487 474 I N 2.134 122.408 120.570 -0.494 0.000 2.821 474 I HA -0.114 4.032 4.170 -0.040 0.000 0.294 474 I C 0.220 176.110 176.117 -0.378 0.000 1.210 474 I CA 0.394 61.041 61.300 -1.087 0.000 1.430 474 I CB 0.243 37.796 38.000 -0.744 0.000 1.356 474 I HN -0.057 nan 8.210 nan 0.000 0.563 475 D N 5.821 126.075 120.400 -0.243 0.000 2.414 475 D HA -0.033 4.583 4.640 -0.040 0.000 0.242 475 D C 1.137 177.529 176.300 0.154 0.000 1.129 475 D CA -0.210 53.855 54.000 0.109 0.000 0.885 475 D CB 1.401 42.346 40.800 0.243 0.000 1.198 475 D HN 0.427 nan 8.370 nan 0.000 0.437 476 I N 1.974 122.669 120.570 0.208 0.000 2.151 476 I HA -0.243 3.904 4.170 -0.040 0.000 0.243 476 I C 1.956 178.163 176.117 0.151 0.000 1.080 476 I CA 1.430 62.836 61.300 0.176 0.000 1.339 476 I CB -0.375 37.635 38.000 0.018 0.000 1.039 476 I HN 0.658 nan 8.210 nan 0.000 0.409 477 W N 0.372 121.680 121.300 0.015 0.000 2.335 477 W HA -0.319 4.312 4.660 -0.048 0.000 0.311 477 W C 2.535 179.074 176.519 0.034 0.000 1.213 477 W CA 2.525 59.875 57.345 0.010 0.000 1.274 477 W CB -0.458 29.007 29.460 0.008 0.000 1.148 477 W HN 0.247 nan 8.180 nan 0.000 0.498 478 M N 1.018 120.783 119.600 0.276 0.000 2.067 478 M HA 0.013 4.469 4.480 -0.040 0.000 0.260 478 M C 2.272 178.489 176.300 -0.138 0.000 1.069 478 M CA 2.675 58.031 55.300 0.093 0.000 1.117 478 M CB -1.414 31.372 32.600 0.309 0.000 1.334 478 M HN 0.065 nan 8.290 nan 0.000 0.407 479 G N -1.257 107.475 108.800 -0.114 0.000 2.418 479 G HA2 -0.132 3.804 3.960 -0.040 0.000 0.217 479 G HA3 -0.132 3.804 3.960 -0.040 0.000 0.217 479 G C 1.513 176.377 174.900 -0.059 0.000 1.158 479 G CA 0.832 45.784 45.100 -0.246 0.000 0.771 479 G HN 0.658 nan 8.290 nan 0.000 0.545 480 G N 0.702 109.501 108.800 -0.002 0.000 2.459 480 G HA2 -0.185 3.751 3.960 -0.040 0.000 0.217 480 G HA3 -0.185 3.751 3.960 -0.040 0.000 0.217 480 G C 1.923 176.709 174.900 -0.190 0.000 1.183 480 G CA 2.212 47.280 45.100 -0.053 0.000 0.776 480 G HN 0.919 nan 8.290 nan 0.000 0.552 481 V N -1.715 117.948 119.914 -0.419 0.000 3.217 481 V HA 0.079 4.175 4.120 -0.040 0.000 0.264 481 V C 2.353 178.282 176.094 -0.276 0.000 1.135 481 V CA 2.014 64.050 62.300 -0.439 0.000 1.142 481 V CB -0.020 31.300 31.823 -0.837 0.000 0.754 481 V HN 0.188 nan 8.190 nan 0.000 0.484 482 S N -0.180 115.385 115.700 -0.225 0.000 2.436 482 S HA 0.069 4.515 4.470 -0.040 0.000 0.228 482 S C 0.825 175.371 174.600 -0.090 0.000 1.014 482 S CA 0.287 58.399 58.200 -0.146 0.000 0.950 482 S CB -0.268 62.839 63.200 -0.154 0.000 0.784 482 S HN 0.778 nan 8.310 nan 0.000 0.504 483 E N 2.679 122.841 120.200 -0.063 0.000 2.392 483 E HA 0.093 4.419 4.350 -0.040 0.000 0.264 483 E C -2.434 174.151 176.600 -0.024 0.000 1.024 483 E CA -1.678 54.715 56.400 -0.012 0.000 0.903 483 E CB 0.153 29.875 29.700 0.037 0.000 0.963 483 E HN 0.192 nan 8.360 nan 0.000 0.432 484 P HA -0.034 nan 4.420 nan 0.000 0.268 484 P C -0.352 176.939 177.300 -0.014 0.000 1.205 484 P CA 0.309 63.402 63.100 -0.010 0.000 0.771 484 P CB 0.537 32.236 31.700 -0.000 0.000 0.858 485 L N 2.724 123.936 121.223 -0.018 0.000 2.416 485 L HA 0.178 4.494 4.340 -0.040 0.000 0.272 485 L C 1.312 178.171 176.870 -0.019 0.000 1.161 485 L CA -0.222 54.602 54.840 -0.026 0.000 0.845 485 L CB -0.150 41.895 42.059 -0.024 0.000 1.119 485 L HN 0.334 nan 8.230 nan 0.000 0.464 486 K N 2.395 122.781 120.400 -0.024 0.000 2.380 486 K HA 0.089 4.385 4.320 -0.040 0.000 0.267 486 K C 0.283 176.875 176.600 -0.015 0.000 0.990 486 K CA -0.314 55.965 56.287 -0.014 0.000 0.946 486 K CB 0.446 32.940 32.500 -0.011 0.000 0.937 486 K HN 0.448 nan 8.250 nan 0.000 0.491 487 R N 2.202 122.698 120.500 -0.007 0.000 2.502 487 R HA -0.111 4.205 4.340 -0.040 0.000 0.292 487 R C -0.356 175.939 176.300 -0.010 0.000 0.998 487 R CA 0.820 56.916 56.100 -0.006 0.000 1.056 487 R CB 0.111 30.410 30.300 -0.002 0.000 0.939 487 R HN 0.612 nan 8.270 nan 0.000 0.411 488 K N 0.710 121.105 120.400 -0.009 0.000 3.130 488 K HA -0.213 4.083 4.320 -0.040 0.000 0.282 488 K C -0.004 176.580 176.600 -0.027 0.000 1.145 488 K CA 1.049 57.330 56.287 -0.011 0.000 0.831 488 K CB -1.157 31.340 32.500 -0.005 0.000 1.226 488 K HN 0.907 nan 8.250 nan 0.000 0.478 489 G N -0.596 108.183 108.800 -0.036 0.000 2.714 489 G HA2 0.584 4.520 3.960 -0.040 0.000 0.292 489 G HA3 0.584 4.520 3.960 -0.040 0.000 0.292 489 G C -0.011 174.848 174.900 -0.068 0.000 1.308 489 G CA -0.709 44.351 45.100 -0.067 0.000 0.964 489 G HN 0.038 nan 8.290 nan 0.000 0.484 490 R N -0.493 119.942 120.500 -0.108 0.000 2.600 490 R HA 0.256 4.572 4.340 -0.040 0.000 0.392 490 R C 0.039 176.264 176.300 -0.126 0.000 1.032 490 R CA -0.091 55.968 56.100 -0.069 0.000 1.139 490 R CB 0.380 30.684 30.300 0.007 0.000 1.400 490 R HN 0.564 nan 8.270 nan 0.000 0.566 491 V N -3.793 116.003 119.914 -0.196 0.000 3.078 491 V HA 0.919 5.016 4.120 -0.040 0.000 0.311 491 V C 0.418 176.443 176.094 -0.115 0.000 1.138 491 V CA -1.085 61.089 62.300 -0.209 0.000 1.007 491 V CB 1.822 33.429 31.823 -0.360 0.000 1.045 491 V HN 0.061 nan 8.190 nan 0.000 0.432 492 G N 0.874 109.625 108.800 -0.082 0.000 2.535 492 G HA2 0.541 4.477 3.960 -0.040 0.000 0.282 492 G HA3 0.541 4.477 3.960 -0.040 0.000 0.282 492 G C -1.811 173.080 174.900 -0.016 0.000 1.350 492 G CA -0.947 44.133 45.100 -0.033 0.000 1.039 492 G HN 0.637 nan 8.290 nan 0.000 0.509 493 P HA -0.110 nan 4.420 nan 0.000 0.215 493 P C 2.109 179.433 177.300 0.039 0.000 1.157 493 P CA 0.474 63.602 63.100 0.047 0.000 0.868 493 P CB 0.105 31.837 31.700 0.055 0.000 0.788 494 L N -0.860 120.382 121.223 0.031 0.000 1.994 494 L HA -0.138 4.178 4.340 -0.040 0.000 0.208 494 L C 2.226 179.090 176.870 -0.010 0.000 1.071 494 L CA 1.857 56.713 54.840 0.027 0.000 0.745 494 L CB -1.446 40.636 42.059 0.038 0.000 0.892 494 L HN -0.126 nan 8.230 nan 0.000 0.431 495 L N -0.736 120.461 121.223 -0.043 0.000 2.141 495 L HA -0.153 4.163 4.340 -0.040 0.000 0.209 495 L C 2.638 179.443 176.870 -0.108 0.000 1.094 495 L CA 0.997 55.784 54.840 -0.087 0.000 0.763 495 L CB -0.915 41.062 42.059 -0.137 0.000 0.908 495 L HN 0.387 nan 8.230 nan 0.000 0.437 496 A N -0.574 122.182 122.820 -0.106 0.000 1.902 496 A HA -0.293 4.004 4.320 -0.040 0.000 0.217 496 A C 2.534 179.921 177.584 -0.328 0.000 1.181 496 A CA 1.863 53.829 52.037 -0.118 0.000 0.623 496 A CB -1.229 17.772 19.000 0.001 0.000 0.818 496 A HN 0.620 nan 8.150 nan 0.000 0.443 497 c N -0.440 117.970 118.600 -0.316 0.000 2.436 497 c HA -0.051 4.495 4.570 -0.040 0.000 0.277 497 c C 2.514 176.373 174.090 -0.386 0.000 1.241 497 c CA 1.210 57.187 56.329 -0.588 0.000 1.721 497 c CB -1.383 41.076 42.510 -0.085 0.000 2.043 497 c HN 0.572 nan 8.230 nan 0.000 0.472 498 I N 0.734 121.241 120.570 -0.104 0.000 2.252 498 I HA -0.140 4.006 4.170 -0.040 0.000 0.245 498 I C 2.464 178.627 176.117 0.076 0.000 1.102 498 I CA 1.755 63.065 61.300 0.015 0.000 1.385 498 I CB -0.328 37.650 38.000 -0.037 0.000 1.064 498 I HN 0.357 nan 8.210 nan 0.000 0.414 499 I N 0.301 120.930 120.570 0.097 0.000 2.233 499 I HA -0.151 3.996 4.170 -0.040 0.000 0.243 499 I C 2.665 178.934 176.117 0.253 0.000 1.093 499 I CA 1.441 62.940 61.300 0.331 0.000 1.380 499 I CB -0.883 37.319 38.000 0.336 0.000 1.067 499 I HN 0.241 nan 8.210 nan 0.000 0.413 500 G N 0.369 109.159 108.800 -0.017 0.000 2.418 500 G HA2 -0.225 3.711 3.960 -0.040 0.000 0.217 500 G HA3 -0.225 3.711 3.960 -0.040 0.000 0.217 500 G C 1.656 176.578 174.900 0.037 0.000 1.158 500 G CA 1.419 46.514 45.100 -0.007 0.000 0.771 500 G HN 0.270 nan 8.290 nan 0.000 0.545 501 T N 0.385 114.868 114.554 -0.119 0.000 2.746 501 T HA -0.147 4.180 4.350 -0.040 0.000 0.267 501 T C 2.340 177.048 174.700 0.014 0.000 1.039 501 T CA 1.713 63.829 62.100 0.026 0.000 1.142 501 T CB -0.152 68.751 68.868 0.058 0.000 0.866 501 T HN 0.354 nan 8.240 nan 0.000 0.444 502 Q N 0.324 120.078 119.800 -0.076 0.000 2.046 502 Q HA 0.003 4.319 4.340 -0.040 0.000 0.200 502 Q C 1.756 177.548 176.000 -0.346 0.000 0.975 502 Q CA 1.648 57.252 55.803 -0.332 0.000 0.836 502 Q CB -0.600 27.671 28.738 -0.778 0.000 0.896 502 Q HN 0.542 nan 8.270 nan 0.000 0.428 503 F N 0.007 119.878 119.950 -0.132 0.000 2.293 503 F HA 0.017 4.520 4.527 -0.040 0.000 0.300 503 F C 2.410 178.291 175.800 0.135 0.000 1.086 503 F CA 1.158 59.147 58.000 -0.018 0.000 1.375 503 F CB -0.180 38.759 39.000 -0.101 0.000 1.045 503 F HN 0.105 nan 8.300 nan 0.000 0.516 504 R N 0.799 121.443 120.500 0.240 0.000 2.092 504 R HA -0.140 4.176 4.340 -0.040 0.000 0.231 504 R C 2.022 178.370 176.300 0.080 0.000 1.119 504 R CA 1.391 57.593 56.100 0.169 0.000 0.970 504 R CB -0.084 30.308 30.300 0.155 0.000 0.864 504 R HN 0.168 nan 8.270 nan 0.000 0.440 505 K N 0.196 120.622 120.400 0.044 0.000 2.097 505 K HA -0.074 4.222 4.320 -0.040 0.000 0.205 505 K C 1.988 178.610 176.600 0.038 0.000 1.050 505 K CA 1.136 57.434 56.287 0.019 0.000 0.938 505 K CB -0.017 32.469 32.500 -0.025 0.000 0.718 505 K HN 0.215 nan 8.250 nan 0.000 0.442 506 L N 0.311 121.549 121.223 0.025 0.000 2.217 506 L HA -0.084 4.233 4.340 -0.040 0.000 0.211 506 L C 2.618 179.595 176.870 0.179 0.000 1.107 506 L CA 0.810 55.717 54.840 0.111 0.000 0.783 506 L CB -0.244 41.860 42.059 0.075 0.000 0.919 506 L HN 0.180 nan 8.230 nan 0.000 0.442 507 R N 0.251 120.735 120.500 -0.027 0.000 2.055 507 R HA -0.094 4.222 4.340 -0.040 0.000 0.221 507 R C 1.686 177.788 176.300 -0.329 0.000 1.154 507 R CA 1.327 57.067 56.100 -0.600 0.000 0.975 507 R CB 0.030 29.735 30.300 -0.992 0.000 0.869 507 R HN 0.159 nan 8.270 nan 0.000 0.437 508 D N -0.445 119.904 120.400 -0.084 0.000 2.219 508 D HA -0.051 4.565 4.640 -0.040 0.000 0.205 508 D C 1.254 177.657 176.300 0.173 0.000 0.970 508 D CA 1.280 55.327 54.000 0.078 0.000 0.851 508 D CB -0.089 40.723 40.800 0.020 0.000 0.943 508 D HN 0.506 nan 8.370 nan 0.000 0.488 509 G N -0.456 108.470 108.800 0.210 0.000 3.284 509 G HA2 -0.015 3.921 3.960 -0.040 0.000 0.236 509 G HA3 -0.015 3.921 3.960 -0.040 0.000 0.236 509 G C -0.168 175.068 174.900 0.559 0.000 1.158 509 G CA -0.266 45.030 45.100 0.328 0.000 0.774 509 G HN -0.015 nan 8.290 nan 0.000 0.545 510 D N 0.086 120.774 120.400 0.479 0.000 2.392 510 D HA 0.224 4.841 4.640 -0.040 0.000 0.228 510 D C 1.394 177.643 176.300 -0.084 0.000 1.074 510 D CA -0.737 53.423 54.000 0.266 0.000 0.838 510 D CB 1.222 42.260 40.800 0.397 0.000 1.067 510 D HN 0.048 nan 8.370 nan 0.000 0.511 511 R N 2.672 122.780 120.500 -0.653 0.000 2.193 511 R HA -0.047 4.269 4.340 -0.040 0.000 0.229 511 R C 0.671 176.424 176.300 -0.910 0.000 1.110 511 R CA 1.142 56.440 56.100 -1.337 0.000 0.988 511 R CB 0.001 29.517 30.300 -1.306 0.000 0.871 511 R HN 0.380 nan 8.270 nan 0.000 0.458 512 F N -0.571 119.192 119.950 -0.312 0.000 2.639 512 F HA 0.146 4.649 4.527 -0.040 0.000 0.300 512 F C 0.409 176.186 175.800 -0.038 0.000 1.109 512 F CA -0.791 57.090 58.000 -0.198 0.000 1.335 512 F CB 0.046 38.903 39.000 -0.239 0.000 1.014 512 F HN 0.098 nan 8.300 nan 0.000 0.537 513 W N 3.030 124.310 121.300 -0.034 0.000 2.257 513 W HA -0.146 4.490 4.660 -0.040 0.000 0.337 513 W C 1.296 177.850 176.519 0.057 0.000 1.321 513 W CA -0.506 56.837 57.345 -0.003 0.000 1.267 513 W CB 0.437 29.800 29.460 -0.162 0.000 1.187 513 W HN 0.514 nan 8.180 nan 0.000 0.565 514 W N 4.408 125.221 121.300 -0.813 0.000 2.364 514 W HA -0.178 4.458 4.660 -0.040 0.000 0.281 514 W C 0.671 177.103 176.519 -0.145 0.000 1.219 514 W CA 1.390 58.562 57.345 -0.289 0.000 1.220 514 W CB -0.701 28.558 29.460 -0.335 0.000 1.127 514 W HN 0.468 nan 8.180 nan 0.000 0.556 515 E N 0.632 120.192 120.200 -1.067 0.000 2.474 515 E HA -0.069 4.257 4.350 -0.040 0.000 0.194 515 E C 0.286 176.887 176.600 0.001 0.000 1.041 515 E CA -0.272 55.725 56.400 -0.671 0.000 0.874 515 E CB -0.201 29.039 29.700 -0.767 0.000 0.914 515 E HN 0.013 nan 8.360 nan 0.000 0.498 516 N N 2.371 121.149 118.700 0.130 0.000 2.492 516 N HA -0.080 4.636 4.740 -0.040 0.000 0.262 516 N C -0.422 175.131 175.510 0.072 0.000 1.202 516 N CA -0.034 53.154 53.050 0.230 0.000 0.926 516 N CB 0.755 39.350 38.487 0.180 0.000 1.078 516 N HN -0.119 nan 8.380 nan 0.000 0.454 517 E N 2.583 122.824 120.200 0.067 0.000 2.558 517 E HA 0.200 4.526 4.350 -0.040 0.000 0.255 517 E C 1.027 177.608 176.600 -0.032 0.000 0.968 517 E CA 1.363 57.772 56.400 0.014 0.000 0.939 517 E CB -0.536 29.171 29.700 0.011 0.000 0.921 517 E HN 0.743 nan 8.360 nan 0.000 0.477 518 G N 2.457 111.233 108.800 -0.039 0.000 2.194 518 G HA2 -0.282 3.654 3.960 -0.040 0.000 0.236 518 G HA3 -0.282 3.654 3.960 -0.040 0.000 0.236 518 G C 0.819 175.652 174.900 -0.112 0.000 0.987 518 G CA 0.155 45.212 45.100 -0.071 0.000 0.635 518 G HN 0.497 nan 8.290 nan 0.000 0.520 519 V N -0.416 119.422 119.914 -0.126 0.000 2.331 519 V HA 0.430 4.526 4.120 -0.040 0.000 0.242 519 V C 1.165 177.013 176.094 -0.411 0.000 1.034 519 V CA 1.669 63.819 62.300 -0.250 0.000 1.027 519 V CB -0.326 31.365 31.823 -0.221 0.000 0.667 519 V HN 0.226 nan 8.190 nan 0.000 0.457 520 F N -0.155 119.789 119.950 -0.010 0.000 2.579 520 F HA 0.569 5.072 4.527 -0.040 0.000 0.324 520 F C 0.664 176.413 175.800 -0.086 0.000 1.058 520 F CA -0.909 57.059 58.000 -0.053 0.000 0.944 520 F CB 1.502 40.508 39.000 0.009 0.000 1.245 520 F HN -0.020 nan 8.300 nan 0.000 0.477 521 S N 2.044 117.785 115.700 0.069 0.000 2.614 521 S HA 0.166 4.612 4.470 -0.040 0.000 0.265 521 S C 1.249 175.853 174.600 0.007 0.000 1.303 521 S CA -0.616 57.580 58.200 -0.008 0.000 1.000 521 S CB 0.695 63.849 63.200 -0.078 0.000 0.935 521 S HN 0.936 nan 8.310 nan 0.000 0.551 522 M N 1.140 120.741 119.600 0.000 0.000 2.082 522 M HA -0.212 4.244 4.480 -0.040 0.000 0.258 522 M C 2.167 178.467 176.300 -0.000 0.000 1.069 522 M CA 1.947 57.253 55.300 0.010 0.000 1.102 522 M CB -0.564 32.040 32.600 0.006 0.000 1.336 522 M HN 0.873 nan 8.290 nan 0.000 0.404 523 Q N 0.040 119.821 119.800 -0.032 0.000 2.167 523 Q HA -0.199 4.117 4.340 -0.040 0.000 0.202 523 Q C 1.709 177.657 176.000 -0.086 0.000 0.970 523 Q CA 1.637 57.416 55.803 -0.039 0.000 0.855 523 Q CB -0.829 27.885 28.738 -0.041 0.000 0.911 523 Q HN 0.714 nan 8.270 nan 0.000 0.438 524 Q N 0.636 120.307 119.800 -0.216 0.000 2.119 524 Q HA -0.017 4.299 4.340 -0.040 0.000 0.201 524 Q C 2.291 178.199 176.000 -0.154 0.000 0.972 524 Q CA 0.929 56.461 55.803 -0.451 0.000 0.847 524 Q CB -0.013 28.263 28.738 -0.770 0.000 0.903 524 Q HN 0.372 nan 8.270 nan 0.000 0.433 525 R N 0.311 120.808 120.500 -0.006 0.000 2.096 525 R HA -0.142 4.174 4.340 -0.040 0.000 0.235 525 R C 2.352 178.767 176.300 0.192 0.000 1.127 525 R CA 1.035 57.246 56.100 0.186 0.000 0.968 525 R CB -0.167 30.251 30.300 0.198 0.000 0.861 525 R HN 0.255 nan 8.270 nan 0.000 0.440 526 Q N 0.720 120.582 119.800 0.103 0.000 2.119 526 Q HA -0.097 4.219 4.340 -0.040 0.000 0.201 526 Q C 1.902 177.947 176.000 0.076 0.000 0.972 526 Q CA 1.840 57.698 55.803 0.092 0.000 0.847 526 Q CB -0.019 28.755 28.738 0.060 0.000 0.903 526 Q HN 0.326 nan 8.270 nan 0.000 0.433 527 A N 0.779 123.650 122.820 0.085 0.000 1.873 527 A HA -0.121 4.175 4.320 -0.040 0.000 0.215 527 A C 2.283 179.890 177.584 0.039 0.000 1.186 527 A CA 1.157 53.261 52.037 0.111 0.000 0.616 527 A CB -0.757 18.415 19.000 0.287 0.000 0.823 527 A HN 0.407 nan 8.150 nan 0.000 0.442 528 L N -0.611 120.614 121.223 0.004 0.000 2.131 528 L HA -0.199 4.118 4.340 -0.040 0.000 0.210 528 L C 2.943 179.650 176.870 -0.271 0.000 1.092 528 L CA 0.933 55.649 54.840 -0.206 0.000 0.759 528 L CB -0.499 41.313 42.059 -0.411 0.000 0.903 528 L HN 0.436 nan 8.230 nan 0.000 0.435 529 A N -0.795 121.953 122.820 -0.119 0.000 2.125 529 A HA -0.169 4.127 4.320 -0.040 0.000 0.219 529 A C 2.076 179.630 177.584 -0.051 0.000 1.156 529 A CA 1.112 53.118 52.037 -0.051 0.000 0.671 529 A CB -0.198 18.876 19.000 0.124 0.000 0.794 529 A HN 0.409 nan 8.150 nan 0.000 0.459 530 Q N -0.422 119.345 119.800 -0.055 0.000 2.424 530 Q HA 0.138 4.454 4.340 -0.040 0.000 0.204 530 Q C 0.781 176.734 176.000 -0.078 0.000 0.933 530 Q CA 0.052 55.827 55.803 -0.047 0.000 0.929 530 Q CB -0.732 27.990 28.738 -0.027 0.000 1.037 530 Q HN 0.874 nan 8.270 nan 0.000 0.511 531 I N -0.259 120.239 120.570 -0.122 0.000 2.836 531 I HA 0.262 4.408 4.170 -0.040 0.000 0.285 531 I C 0.201 176.251 176.117 -0.112 0.000 1.174 531 I CA -0.170 61.051 61.300 -0.132 0.000 1.405 531 I CB 0.783 38.675 38.000 -0.180 0.000 1.385 531 I HN -0.029 nan 8.210 nan 0.000 0.594 532 S N 4.076 119.714 115.700 -0.102 0.000 2.565 532 S HA 0.414 4.861 4.470 -0.040 0.000 0.269 532 S C 0.111 174.651 174.600 -0.101 0.000 1.153 532 S CA -0.794 57.347 58.200 -0.099 0.000 0.835 532 S CB 1.197 64.339 63.200 -0.097 0.000 1.122 532 S HN 0.884 nan 8.310 nan 0.000 0.462 533 L N 1.680 122.831 121.223 -0.119 0.000 2.046 533 L HA 0.257 4.573 4.340 -0.040 0.000 0.208 533 L C -1.149 175.660 176.870 -0.101 0.000 1.077 533 L CA 1.571 56.345 54.840 -0.111 0.000 0.747 533 L CB -1.768 40.199 42.059 -0.154 0.000 0.896 533 L HN 0.605 nan 8.230 nan 0.000 0.432 534 P HA -0.193 nan 4.420 nan 0.000 0.216 534 P C 1.545 178.811 177.300 -0.057 0.000 1.153 534 P CA 1.396 64.443 63.100 -0.089 0.000 0.858 534 P CB -0.023 31.607 31.700 -0.118 0.000 0.789 535 R N 0.080 120.541 120.500 -0.066 0.000 2.075 535 R HA -0.042 4.274 4.340 -0.040 0.000 0.232 535 R C 2.180 178.450 176.300 -0.051 0.000 1.126 535 R CA 1.426 57.493 56.100 -0.054 0.000 0.963 535 R CB -1.502 28.760 30.300 -0.063 0.000 0.858 535 R HN 0.114 nan 8.270 nan 0.000 0.435 536 I N 0.023 120.557 120.570 -0.060 0.000 2.264 536 I HA -0.287 3.859 4.170 -0.040 0.000 0.248 536 I C 2.092 178.187 176.117 -0.038 0.000 1.111 536 I CA 1.376 62.644 61.300 -0.054 0.000 1.382 536 I CB -0.267 37.699 38.000 -0.058 0.000 1.060 536 I HN 0.178 nan 8.210 nan 0.000 0.418 537 I N -0.010 120.542 120.570 -0.029 0.000 2.226 537 I HA -0.324 3.822 4.170 -0.040 0.000 0.245 537 I C 2.646 178.760 176.117 -0.004 0.000 1.100 537 I CA 1.204 62.497 61.300 -0.011 0.000 1.374 537 I CB -0.355 37.649 38.000 0.006 0.000 1.057 537 I HN 0.354 nan 8.210 nan 0.000 0.413 538 c N 0.534 119.131 118.600 -0.004 0.000 2.413 538 c HA -0.185 4.361 4.570 -0.040 0.000 0.277 538 c C 2.304 176.388 174.090 -0.010 0.000 1.265 538 c CA 0.830 57.160 56.329 0.001 0.000 1.752 538 c CB -1.015 41.494 42.510 -0.002 0.000 1.998 538 c HN 0.517 nan 8.230 nan 0.000 0.489 539 D N 0.239 120.625 120.400 -0.023 0.000 2.317 539 D HA -0.025 4.591 4.640 -0.040 0.000 0.211 539 D C 1.178 177.462 176.300 -0.026 0.000 0.966 539 D CA 0.916 54.898 54.000 -0.030 0.000 0.876 539 D CB -0.365 40.408 40.800 -0.045 0.000 0.927 539 D HN 0.587 nan 8.370 nan 0.000 0.519 540 N N -0.120 118.567 118.700 -0.023 0.000 2.194 540 N HA 0.022 4.738 4.740 -0.040 0.000 0.231 540 N C 0.072 175.571 175.510 -0.019 0.000 1.247 540 N CA 0.154 53.191 53.050 -0.022 0.000 0.884 540 N CB 1.824 40.296 38.487 -0.026 0.000 1.146 540 N HN 0.168 nan 8.380 nan 0.000 0.516 541 T N -4.912 109.633 114.554 -0.014 0.000 2.778 541 T HA 0.484 4.810 4.350 -0.040 0.000 0.293 541 T C 0.800 175.494 174.700 -0.010 0.000 1.144 541 T CA -0.615 61.476 62.100 -0.014 0.000 1.010 541 T CB 1.564 70.423 68.868 -0.014 0.000 1.325 541 T HN -0.122 nan 8.240 nan 0.000 0.515 542 G N -0.091 108.701 108.800 -0.014 0.000 3.141 542 G HA2 0.328 4.264 3.960 -0.040 0.000 0.218 542 G HA3 0.328 4.264 3.960 -0.040 0.000 0.218 542 G C 0.385 175.282 174.900 -0.006 0.000 1.170 542 G CA -0.399 44.695 45.100 -0.011 0.000 0.769 542 G HN 0.763 nan 8.290 nan 0.000 0.546 543 I N 1.912 122.482 120.570 0.000 0.000 2.471 543 I HA 0.129 4.275 4.170 -0.040 0.000 0.286 543 I C 1.538 177.692 176.117 0.062 0.000 1.079 543 I CA 0.094 61.409 61.300 0.025 0.000 1.398 543 I CB 1.553 39.576 38.000 0.039 0.000 1.403 543 I HN 0.087 nan 8.210 nan 0.000 0.530 544 T N -0.500 114.107 114.554 0.088 0.000 3.044 544 T HA 0.167 4.494 4.350 -0.040 0.000 0.260 544 T C 0.527 175.309 174.700 0.136 0.000 1.019 544 T CA -0.111 62.043 62.100 0.090 0.000 0.921 544 T CB 0.155 69.062 68.868 0.065 0.000 1.053 544 T HN 0.495 nan 8.240 nan 0.000 0.533 545 T N 2.446 117.135 114.554 0.225 0.000 2.879 545 T HA 0.679 5.006 4.350 -0.040 0.000 0.290 545 T C -0.570 174.385 174.700 0.425 0.000 0.993 545 T CA -0.553 61.727 62.100 0.300 0.000 0.975 545 T CB 1.869 70.954 68.868 0.361 0.000 0.981 545 T HN 0.417 nan 8.240 nan 0.000 0.439 546 V N 0.465 120.572 119.914 0.322 0.000 3.158 546 V HA 0.812 4.908 4.120 -0.040 0.000 0.311 546 V C 0.029 176.058 176.094 -0.107 0.000 1.181 546 V CA -1.193 61.261 62.300 0.258 0.000 1.054 546 V CB 1.715 33.595 31.823 0.095 0.000 1.085 546 V HN 0.747 nan 8.190 nan 0.000 0.446 547 S N 0.816 116.235 115.700 -0.469 0.000 2.572 547 S HA 0.305 4.751 4.470 -0.040 0.000 0.279 547 S C -0.013 174.307 174.600 -0.466 0.000 1.341 547 S CA -0.481 57.171 58.200 -0.914 0.000 1.043 547 S CB 0.048 62.852 63.200 -0.660 0.000 0.887 547 S HN 0.714 nan 8.310 nan 0.000 0.516 548 K N 2.007 122.147 120.400 -0.434 0.000 2.295 548 K HA 0.094 4.391 4.320 -0.040 0.000 0.270 548 K C 0.005 176.475 176.600 -0.216 0.000 1.011 548 K CA -0.092 56.048 56.287 -0.244 0.000 0.953 548 K CB 0.230 32.616 32.500 -0.190 0.000 0.956 548 K HN 0.556 nan 8.250 nan 0.000 0.477 549 N N 1.622 120.229 118.700 -0.155 0.000 2.492 549 N HA -0.049 4.668 4.740 -0.040 0.000 0.260 549 N C -0.341 175.108 175.510 -0.101 0.000 1.215 549 N CA -0.271 52.698 53.050 -0.135 0.000 0.923 549 N CB 0.369 38.799 38.487 -0.095 0.000 1.092 549 N HN 0.401 nan 8.380 nan 0.000 0.448 550 N N 2.239 120.891 118.700 -0.079 0.000 2.458 550 N HA 0.048 4.764 4.740 -0.040 0.000 0.270 550 N C 0.749 176.158 175.510 -0.169 0.000 1.102 550 N CA -0.018 52.977 53.050 -0.091 0.000 0.967 550 N CB 0.698 39.191 38.487 0.011 0.000 1.078 550 N HN 0.625 nan 8.380 nan 0.000 0.471 551 I N 3.458 123.830 120.570 -0.329 0.000 2.423 551 I HA -0.256 3.891 4.170 -0.040 0.000 0.254 551 I C 0.876 176.815 176.117 -0.297 0.000 1.151 551 I CA 1.348 62.406 61.300 -0.403 0.000 1.421 551 I CB 0.020 37.689 38.000 -0.551 0.000 1.079 551 I HN 0.507 nan 8.210 nan 0.000 0.431 552 F N -0.618 119.346 119.950 0.023 0.000 2.558 552 F HA -0.069 4.435 4.527 -0.039 0.000 0.298 552 F C 2.209 178.026 175.800 0.029 0.000 1.119 552 F CA 0.388 58.421 58.000 0.055 0.000 1.451 552 F CB -0.061 39.001 39.000 0.103 0.000 1.091 552 F HN 0.112 nan 8.300 nan 0.000 0.563 553 M N -0.954 118.724 119.600 0.130 0.000 2.718 553 M HA 0.127 4.584 4.480 -0.040 0.000 0.259 553 M C 0.816 177.130 176.300 0.023 0.000 1.240 553 M CA 0.486 55.828 55.300 0.071 0.000 1.210 553 M CB 0.335 32.961 32.600 0.044 0.000 1.281 553 M HN -0.261 nan 8.290 nan 0.000 0.515 554 S N 2.806 118.481 115.700 -0.041 0.000 2.563 554 S HA -0.009 4.437 4.470 -0.040 0.000 0.294 554 S C 0.260 174.845 174.600 -0.025 0.000 1.279 554 S CA 0.515 58.657 58.200 -0.096 0.000 1.069 554 S CB -0.089 62.954 63.200 -0.262 0.000 0.828 554 S HN 0.688 nan 8.310 nan 0.000 0.497 555 N N 0.044 118.780 118.700 0.060 0.000 2.127 555 N HA 0.030 4.746 4.740 -0.040 0.000 0.229 555 N C -0.874 174.759 175.510 0.204 0.000 1.374 555 N CA -0.332 52.805 53.050 0.145 0.000 0.763 555 N CB 0.322 38.859 38.487 0.085 0.000 1.269 555 N HN 0.279 nan 8.380 nan 0.000 0.516 556 S N 0.426 116.294 115.700 0.280 0.000 2.779 556 S HA 0.377 4.824 4.470 -0.040 0.000 0.293 556 S C -1.792 172.951 174.600 0.238 0.000 1.150 556 S CA -0.575 57.743 58.200 0.198 0.000 1.057 556 S CB 0.277 63.532 63.200 0.092 0.000 1.021 556 S HN 0.279 nan 8.310 nan 0.000 0.485 557 Y N 6.939 127.151 120.300 -0.146 0.000 2.304 557 Y HA 0.525 5.051 4.550 -0.040 0.000 0.328 557 Y C -1.215 174.563 175.900 -0.204 0.000 1.123 557 Y CA -1.355 56.464 58.100 -0.469 0.000 1.218 557 Y CB 1.206 39.081 38.460 -0.975 0.000 1.207 557 Y HN 0.559 nan 8.280 nan 0.000 0.495 558 P HA 0.078 nan 4.420 nan 0.000 0.261 558 P C 1.121 178.216 177.300 -0.342 0.000 1.268 558 P CA 0.315 62.728 63.100 -1.145 0.000 0.833 558 P CB 0.237 31.256 31.700 -1.135 0.000 1.231 559 R N 1.462 121.869 120.500 -0.155 0.000 2.133 559 R HA -0.153 4.163 4.340 -0.040 0.000 0.245 559 R C 0.513 176.810 176.300 -0.004 0.000 1.137 559 R CA 2.071 58.138 56.100 -0.056 0.000 0.947 559 R CB -0.348 29.937 30.300 -0.024 0.000 0.865 559 R HN 0.063 nan 8.270 nan 0.000 0.437 560 D N -0.857 119.599 120.400 0.094 0.000 2.370 560 D HA 0.101 4.717 4.640 -0.040 0.000 0.230 560 D C -0.687 175.457 176.300 -0.260 0.000 1.143 560 D CA 0.404 54.376 54.000 -0.047 0.000 0.834 560 D CB -0.039 40.713 40.800 -0.080 0.000 0.944 560 D HN 0.070 nan 8.370 nan 0.000 0.504 561 F N 0.113 119.958 119.950 -0.176 0.000 2.561 561 F HA 0.476 4.979 4.527 -0.040 0.000 0.321 561 F C 0.338 176.061 175.800 -0.129 0.000 1.065 561 F CA -1.241 56.663 58.000 -0.160 0.000 0.934 561 F CB 1.982 40.852 39.000 -0.217 0.000 1.215 561 F HN -0.287 nan 8.300 nan 0.000 0.471 562 V N -0.936 119.008 119.914 0.049 0.000 3.159 562 V HA 0.585 4.681 4.120 -0.040 0.000 0.308 562 V C -1.006 175.126 176.094 0.063 0.000 1.190 562 V CA -1.220 61.095 62.300 0.025 0.000 1.037 562 V CB 1.716 33.524 31.823 -0.025 0.000 1.060 562 V HN 0.632 nan 8.190 nan 0.000 0.437 563 N N 0.356 119.084 118.700 0.047 0.000 2.492 563 N HA 0.209 4.925 4.740 -0.040 0.000 0.262 563 N C 1.058 176.591 175.510 0.038 0.000 1.202 563 N CA -0.020 53.063 53.050 0.055 0.000 0.926 563 N CB 1.046 39.556 38.487 0.038 0.000 1.078 563 N HN 0.907 nan 8.380 nan 0.000 0.454 564 c N 0.383 119.012 118.600 0.048 0.000 2.411 564 c HA -0.149 4.397 4.570 -0.040 0.000 0.279 564 c C 2.532 176.628 174.090 0.010 0.000 1.288 564 c CA 1.396 57.742 56.329 0.027 0.000 1.764 564 c CB -1.263 41.267 42.510 0.033 0.000 1.974 564 c HN 0.859 nan 8.230 nan 0.000 0.498 565 S N 0.507 116.215 115.700 0.014 0.000 2.507 565 S HA -0.135 4.312 4.470 -0.040 0.000 0.235 565 S C 1.433 176.032 174.600 -0.001 0.000 0.988 565 S CA 1.638 59.842 58.200 0.005 0.000 0.944 565 S CB -0.860 62.345 63.200 0.009 0.000 0.762 565 S HN 0.806 nan 8.310 nan 0.000 0.526 566 T N -0.415 114.138 114.554 -0.002 0.000 3.081 566 T HA 0.369 4.695 4.350 -0.040 0.000 0.250 566 T C 0.374 175.065 174.700 -0.015 0.000 1.100 566 T CA -0.336 61.759 62.100 -0.008 0.000 1.038 566 T CB -0.492 68.370 68.868 -0.010 0.000 0.962 566 T HN 0.371 nan 8.240 nan 0.000 0.516 567 L N 3.372 124.585 121.223 -0.017 0.000 2.287 567 L HA 0.487 4.803 4.340 -0.040 0.000 0.287 567 L C -2.281 174.574 176.870 -0.025 0.000 1.022 567 L CA -2.472 52.353 54.840 -0.025 0.000 0.814 567 L CB 1.186 43.226 42.059 -0.031 0.000 1.217 567 L HN -0.004 nan 8.230 nan 0.000 0.420 568 P HA 0.172 nan 4.420 nan 0.000 0.275 568 P C -0.401 176.878 177.300 -0.034 0.000 1.227 568 P CA -0.342 62.743 63.100 -0.025 0.000 0.781 568 P CB 1.342 33.030 31.700 -0.020 0.000 0.906 569 A N 3.438 126.237 122.820 -0.036 0.000 2.406 569 A HA 0.199 4.495 4.320 -0.040 0.000 0.243 569 A C 0.252 177.802 177.584 -0.057 0.000 1.082 569 A CA -0.465 51.542 52.037 -0.050 0.000 0.786 569 A CB -0.293 18.677 19.000 -0.049 0.000 1.029 569 A HN 0.664 nan 8.150 nan 0.000 0.495 570 L N 1.277 122.450 121.223 -0.083 0.000 2.462 570 L HA 0.149 4.465 4.340 -0.040 0.000 0.272 570 L C 0.250 177.069 176.870 -0.084 0.000 1.166 570 L CA 0.148 54.928 54.840 -0.099 0.000 0.880 570 L CB -0.061 41.900 42.059 -0.164 0.000 1.142 570 L HN 0.699 nan 8.230 nan 0.000 0.473 571 N N 5.014 123.696 118.700 -0.030 0.000 2.415 571 N HA 0.140 4.856 4.740 -0.040 0.000 0.246 571 N C 0.130 175.680 175.510 0.067 0.000 1.078 571 N CA 0.011 53.069 53.050 0.014 0.000 0.942 571 N CB 0.363 38.878 38.487 0.047 0.000 1.140 571 N HN 0.809 nan 8.380 nan 0.000 0.501 572 L N 2.645 123.872 121.223 0.006 0.000 2.629 572 L HA 0.205 4.521 4.340 -0.040 0.000 0.230 572 L C 1.946 178.972 176.870 0.260 0.000 1.151 572 L CA -0.117 54.759 54.840 0.061 0.000 0.924 572 L CB -0.203 41.742 42.059 -0.190 0.000 1.137 572 L HN 0.553 nan 8.230 nan 0.000 0.457 573 A N 0.770 123.698 122.820 0.180 0.000 1.892 573 A HA -0.263 4.033 4.320 -0.040 0.000 0.218 573 A C 2.452 180.131 177.584 0.158 0.000 1.188 573 A CA 2.280 54.392 52.037 0.125 0.000 0.631 573 A CB -0.628 18.416 19.000 0.075 0.000 0.822 573 A HN 0.527 nan 8.150 nan 0.000 0.447 574 S N -2.237 113.580 115.700 0.194 0.000 2.595 574 S HA -0.104 4.342 4.470 -0.040 0.000 0.235 574 S C 1.406 176.015 174.600 0.015 0.000 0.974 574 S CA 0.457 58.686 58.200 0.050 0.000 0.942 574 S CB -0.591 62.559 63.200 -0.083 0.000 0.766 574 S HN 0.719 nan 8.310 nan 0.000 0.536 575 W N 1.775 123.092 121.300 0.028 0.000 3.197 575 W HA 0.307 4.943 4.660 -0.040 0.000 0.274 575 W C 1.016 177.509 176.519 -0.044 0.000 1.297 575 W CA -0.694 56.689 57.345 0.063 0.000 1.662 575 W CB -0.000 29.507 29.460 0.079 0.000 1.106 575 W HN 0.274 nan 8.180 nan 0.000 0.663 576 R N 2.708 123.267 120.500 0.098 0.000 2.404 576 R HA -0.048 4.268 4.340 -0.040 0.000 0.315 576 R C 0.027 176.314 176.300 -0.022 0.000 1.032 576 R CA 0.410 56.481 56.100 -0.049 0.000 0.992 576 R CB 0.154 30.434 30.300 -0.033 0.000 0.959 576 R HN -0.054 nan 8.270 nan 0.000 0.428 577 E N 3.827 123.991 120.200 -0.060 0.000 2.220 577 E HA 0.189 4.516 4.350 -0.040 0.000 0.272 577 E C -0.400 176.215 176.600 0.025 0.000 1.099 577 E CA -0.240 56.197 56.400 0.061 0.000 0.907 577 E CB 0.668 30.480 29.700 0.188 0.000 1.022 577 E HN 0.766 nan 8.360 nan 0.000 0.428 578 A N 0.000 122.840 122.820 0.033 0.000 2.254 578 A HA 0.000 4.296 4.320 -0.040 0.000 0.244 578 A CA 0.000 52.049 52.037 0.020 0.000 0.836 578 A CB 0.000 19.010 19.000 0.017 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486