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 3f9p_1_D 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 ASWREAS 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 0.000 176.116 176.094 0.036 0.000 1.182 113 V CA 0.000 62.325 62.300 0.042 0.000 1.235 113 V CB 0.000 31.887 31.823 0.107 0.000 1.184 114 N N 0.629 119.334 118.700 0.008 0.000 3.489 114 N HA -0.186 4.552 4.740 -0.003 0.000 0.245 114 N C 1.125 176.570 175.510 -0.108 0.000 0.361 114 N CA 2.043 55.070 53.050 -0.039 0.000 2.740 114 N CB -1.816 36.647 38.487 -0.040 0.000 1.613 114 N HN 1.209 nan 8.380 nan 0.000 0.297 115 c N 2.281 120.720 118.600 -0.268 0.000 2.392 115 c HA -0.176 4.392 4.570 -0.003 0.000 0.276 115 c C 2.453 176.319 174.090 -0.374 0.000 1.212 115 c CA 1.788 57.791 56.329 -0.543 0.000 1.791 115 c CB -1.436 40.209 42.510 -1.441 0.000 2.063 115 c HN 0.692 nan 8.230 nan 0.000 0.481 116 E N 1.327 121.435 120.200 -0.153 0.000 2.230 116 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 116 E C 1.452 178.059 176.600 0.013 0.000 0.987 116 E CA 1.966 58.389 56.400 0.039 0.000 0.841 116 E CB -0.654 29.166 29.700 0.200 0.000 0.783 116 E HN 0.734 nan 8.360 nan 0.000 0.481 117 T N -2.215 112.335 114.554 -0.007 0.000 3.043 117 T HA 0.245 4.594 4.350 -0.003 0.000 0.272 117 T C 0.458 175.147 174.700 -0.018 0.000 0.990 117 T CA -0.119 61.979 62.100 -0.004 0.000 0.897 117 T CB 0.443 69.315 68.868 0.006 0.000 1.111 117 T HN 0.083 nan 8.240 nan 0.000 0.529 118 S N -1.004 114.674 115.700 -0.037 0.000 2.568 118 S HA 0.543 5.011 4.470 -0.003 0.000 0.293 118 S C 0.176 174.750 174.600 -0.043 0.000 1.089 118 S CA -0.664 57.515 58.200 -0.035 0.000 0.945 118 S CB 1.528 64.708 63.200 -0.034 0.000 1.077 118 S HN 0.314 nan 8.310 nan 0.000 0.485 119 c N 2.561 121.143 118.600 -0.031 0.000 3.183 119 c HA 0.399 4.967 4.570 -0.003 0.000 0.285 119 c C 0.148 174.226 174.090 -0.021 0.000 1.313 119 c CA -0.342 55.969 56.329 -0.031 0.000 1.711 119 c CB -0.728 41.765 42.510 -0.028 0.000 2.135 119 c HN 0.669 nan 8.230 nan 0.000 0.651 120 V N 2.133 122.038 119.914 -0.015 0.000 2.572 120 V HA 0.060 4.178 4.120 -0.003 0.000 0.291 120 V C 0.475 176.574 176.094 0.009 0.000 1.039 120 V CA 0.413 62.711 62.300 -0.003 0.000 1.055 120 V CB 0.732 32.554 31.823 -0.002 0.000 0.969 120 V HN 0.461 nan 8.190 nan 0.000 0.482 121 Q N 4.646 124.463 119.800 0.028 0.000 2.534 121 Q HA 0.175 4.513 4.340 -0.003 0.000 0.223 121 Q C -0.552 175.479 176.000 0.051 0.000 1.239 121 Q CA -0.119 55.721 55.803 0.062 0.000 0.936 121 Q CB 0.191 28.986 28.738 0.094 0.000 1.457 121 Q HN 0.669 nan 8.270 nan 0.000 0.547 122 Q N 2.943 122.768 119.800 0.041 0.000 2.377 122 Q HA 0.471 4.809 4.340 -0.003 0.000 0.271 122 Q C -2.499 173.524 176.000 0.039 0.000 1.077 122 Q CA -2.228 53.594 55.803 0.031 0.000 0.820 122 Q CB 1.916 30.665 28.738 0.018 0.000 1.347 122 Q HN 0.451 nan 8.270 nan 0.000 0.444 123 P HA 0.029 nan 4.420 nan 0.000 0.265 123 P C -1.991 175.336 177.300 0.044 0.000 1.193 123 P CA -0.584 62.541 63.100 0.041 0.000 0.765 123 P CB 0.083 31.800 31.700 0.027 0.000 0.823 124 P HA 0.178 nan 4.420 nan 0.000 0.254 124 P C -0.844 176.519 177.300 0.106 0.000 1.620 124 P CA -0.073 63.082 63.100 0.092 0.000 1.050 124 P CB -0.092 31.681 31.700 0.123 0.000 1.539 125 c N 0.546 119.183 118.600 0.060 0.000 2.452 125 c HA 0.457 5.025 4.570 -0.003 0.000 0.379 125 c C 0.284 174.525 174.090 0.251 0.000 1.275 125 c CA -0.321 56.041 56.329 0.053 0.000 2.056 125 c CB -0.928 41.549 42.510 -0.056 0.000 2.506 125 c HN 0.308 nan 8.230 nan 0.000 0.560 126 F N 5.540 125.586 119.950 0.159 0.000 2.646 126 F HA 0.374 4.899 4.527 -0.003 0.000 0.336 126 F C -2.338 173.482 175.800 0.033 0.000 1.437 126 F CA -2.992 55.077 58.000 0.116 0.000 1.142 126 F CB 0.437 39.536 39.000 0.164 0.000 1.530 126 F HN 0.409 nan 8.300 nan 0.000 0.591 127 P HA 0.147 nan 4.420 nan 0.000 0.272 127 P C -0.692 176.400 177.300 -0.348 0.000 1.223 127 P CA -0.210 62.802 63.100 -0.146 0.000 0.784 127 P CB 1.567 33.222 31.700 -0.075 0.000 0.923 128 L N 2.659 123.708 121.223 -0.291 0.000 2.281 128 L HA 0.251 4.589 4.340 -0.003 0.000 0.285 128 L C 1.216 177.972 176.870 -0.189 0.000 1.074 128 L CA 0.199 54.854 54.840 -0.309 0.000 0.817 128 L CB -0.150 41.757 42.059 -0.253 0.000 1.168 128 L HN 0.219 nan 8.230 nan 0.000 0.434 129 K N 3.473 123.766 120.400 -0.179 0.000 2.219 129 K HA 0.382 4.701 4.320 -0.003 0.000 0.258 129 K C -0.529 176.015 176.600 -0.093 0.000 1.008 129 K CA -0.536 55.684 56.287 -0.113 0.000 0.928 129 K CB 0.856 33.300 32.500 -0.093 0.000 0.983 129 K HN 0.327 nan 8.250 nan 0.000 0.484 130 I N 4.162 124.691 120.570 -0.068 0.000 2.339 130 I HA 0.229 4.397 4.170 -0.003 0.000 0.290 130 I C -1.835 174.252 176.117 -0.049 0.000 0.994 130 I CA -2.999 58.267 61.300 -0.057 0.000 1.191 130 I CB 0.497 38.470 38.000 -0.045 0.000 1.343 130 I HN 0.448 nan 8.210 nan 0.000 0.458 131 P HA 0.338 nan 4.420 nan 0.000 0.274 131 P C -2.732 174.548 177.300 -0.034 0.000 1.246 131 P CA -1.471 61.603 63.100 -0.043 0.000 0.795 131 P CB -0.323 31.348 31.700 -0.048 0.000 1.006 132 P HA 0.090 nan 4.420 nan 0.000 0.269 132 P C -0.396 176.890 177.300 -0.022 0.000 1.209 132 P CA 0.226 63.312 63.100 -0.023 0.000 0.776 132 P CB -0.308 31.379 31.700 -0.021 0.000 0.876 133 N N -1.024 117.665 118.700 -0.019 0.000 2.738 133 N HA -0.197 4.541 4.740 -0.003 0.000 0.249 133 N C -0.314 175.185 175.510 -0.018 0.000 1.047 133 N CA 0.524 53.565 53.050 -0.016 0.000 0.707 133 N CB -1.216 37.262 38.487 -0.015 0.000 0.937 133 N HN 0.571 nan 8.380 nan 0.000 0.545 134 D N 0.467 120.855 120.400 -0.020 0.000 2.390 134 D HA 0.046 4.684 4.640 -0.003 0.000 0.249 134 D C -0.916 175.374 176.300 -0.017 0.000 1.144 134 D CA -1.631 52.356 54.000 -0.022 0.000 0.880 134 D CB 1.049 41.833 40.800 -0.026 0.000 1.182 134 D HN 0.103 nan 8.370 nan 0.000 0.451 135 P HA -0.105 nan 4.420 nan 0.000 0.222 135 P C 1.046 178.340 177.300 -0.011 0.000 1.147 135 P CA 0.974 64.067 63.100 -0.012 0.000 0.790 135 P CB 0.592 32.286 31.700 -0.011 0.000 0.780 136 R N -0.632 119.860 120.500 -0.014 0.000 2.306 136 R HA 0.232 4.570 4.340 -0.003 0.000 0.183 136 R C 0.783 177.076 176.300 -0.012 0.000 0.937 136 R CA 0.033 56.126 56.100 -0.012 0.000 1.118 136 R CB 0.135 30.427 30.300 -0.013 0.000 1.224 136 R HN -0.022 nan 8.270 nan 0.000 0.597 137 I N 3.798 124.358 120.570 -0.016 0.000 2.278 137 I HA 0.107 4.276 4.170 -0.003 0.000 0.296 137 I C 0.457 176.564 176.117 -0.017 0.000 1.121 137 I CA -0.327 60.964 61.300 -0.017 0.000 1.267 137 I CB 1.487 39.474 38.000 -0.022 0.000 1.447 137 I HN 0.077 nan 8.210 nan 0.000 0.509 138 K N 2.555 122.947 120.400 -0.013 0.000 2.366 138 K HA -0.008 4.310 4.320 -0.003 0.000 0.198 138 K C 0.592 177.184 176.600 -0.013 0.000 1.044 138 K CA 0.332 56.612 56.287 -0.012 0.000 0.973 138 K CB -0.412 32.083 32.500 -0.009 0.000 0.767 138 K HN 0.393 nan 8.250 nan 0.000 0.475 139 N N 2.373 121.065 118.700 -0.014 0.000 2.406 139 N HA 0.010 4.748 4.740 -0.003 0.000 0.251 139 N C 0.506 176.005 175.510 -0.018 0.000 1.069 139 N CA 0.196 53.238 53.050 -0.014 0.000 0.947 139 N CB 0.826 39.305 38.487 -0.012 0.000 1.111 139 N HN 0.038 nan 8.380 nan 0.000 0.497 140 Q N 2.258 122.047 119.800 -0.018 0.000 2.311 140 Q HA 0.016 4.354 4.340 -0.003 0.000 0.203 140 Q C 1.273 177.259 176.000 -0.023 0.000 0.954 140 Q CA 0.961 56.751 55.803 -0.022 0.000 0.885 140 Q CB 0.155 28.880 28.738 -0.021 0.000 0.963 140 Q HN 0.773 nan 8.270 nan 0.000 0.471 141 A N 0.938 123.747 122.820 -0.019 0.000 2.066 141 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 141 A C 0.925 178.497 177.584 -0.020 0.000 1.157 141 A CA 0.496 52.522 52.037 -0.018 0.000 0.670 141 A CB -0.048 18.944 19.000 -0.014 0.000 0.804 141 A HN 0.198 nan 8.150 nan 0.000 0.453 142 D N -0.980 119.408 120.400 -0.021 0.000 2.384 142 D HA 0.414 5.052 4.640 -0.003 0.000 0.244 142 D C 0.149 176.430 176.300 -0.031 0.000 1.251 142 D CA 0.578 54.565 54.000 -0.022 0.000 0.961 142 D CB 1.047 41.836 40.800 -0.018 0.000 1.116 142 D HN 0.569 nan 8.370 nan 0.000 0.484 143 c N -0.816 117.765 118.600 -0.033 0.000 3.320 143 c HA 0.671 5.239 4.570 -0.003 0.000 0.335 143 c C -0.683 173.385 174.090 -0.037 0.000 1.430 143 c CA -1.030 55.271 56.329 -0.046 0.000 1.271 143 c CB -0.072 42.405 42.510 -0.054 0.000 1.609 143 c HN 0.485 nan 8.230 nan 0.000 0.457 144 I N 2.313 122.855 120.570 -0.048 0.000 2.321 144 I HA 0.399 4.567 4.170 -0.003 0.000 0.291 144 I C -2.191 173.929 176.117 0.005 0.000 0.998 144 I CA -1.807 59.480 61.300 -0.022 0.000 1.227 144 I CB 1.568 39.548 38.000 -0.034 0.000 1.368 144 I HN 0.462 nan 8.210 nan 0.000 0.466 145 P HA 0.053 nan 4.420 nan 0.000 0.266 145 P C -1.019 176.369 177.300 0.147 0.000 1.195 145 P CA 0.283 63.405 63.100 0.037 0.000 0.768 145 P CB 0.267 32.001 31.700 0.056 0.000 0.838 146 F N 3.398 123.281 119.950 -0.111 0.000 2.749 146 F HA 0.404 4.930 4.527 -0.003 0.000 0.339 146 F C -1.647 174.118 175.800 -0.058 0.000 1.211 146 F CA -0.717 57.277 58.000 -0.011 0.000 1.099 146 F CB 0.713 39.690 39.000 -0.038 0.000 1.359 146 F HN 0.061 nan 8.300 nan 0.000 0.549 147 F N 5.094 124.867 119.950 -0.294 0.000 2.404 147 F HA 0.528 5.053 4.527 -0.003 0.000 0.345 147 F C 0.807 176.431 175.800 -0.294 0.000 1.110 147 F CA -0.545 57.355 58.000 -0.167 0.000 1.130 147 F CB 0.993 39.910 39.000 -0.138 0.000 1.129 147 F HN 0.245 nan 8.300 nan 0.000 0.500 148 R N 2.131 122.746 120.500 0.191 0.000 2.489 148 R HA 0.190 4.528 4.340 -0.003 0.000 0.287 148 R C 0.383 176.757 176.300 0.123 0.000 1.053 148 R CA -0.218 56.021 56.100 0.231 0.000 1.036 148 R CB 0.594 31.035 30.300 0.236 0.000 0.966 148 R HN 0.694 nan 8.270 nan 0.000 0.432 152 A N -0.112 122.699 122.820 -0.016 0.000 2.016 152 A HA 0.186 4.504 4.320 -0.003 0.000 0.217 152 A C 0.815 178.399 177.584 -0.000 0.000 1.162 152 A CA 1.326 53.360 52.037 -0.005 0.000 0.662 152 A CB -0.301 18.696 19.000 -0.004 0.000 0.812 152 A HN 0.630 nan 8.150 nan 0.000 0.450 153 C N 1.734 121.033 119.300 -0.002 0.000 2.521 153 C HA 0.560 5.018 4.460 -0.003 0.000 0.291 153 C C -2.852 172.138 174.990 0.000 0.000 1.074 153 C CA -2.433 56.586 59.018 0.001 0.000 1.495 153 C CB -0.171 27.570 27.740 0.002 0.000 1.862 153 C HN 0.285 nan 8.230 nan 0.000 0.418 154 P HA 0.291 nan 4.420 nan 0.000 0.271 154 P C 0.702 178.004 177.300 0.004 0.000 1.226 154 P CA 1.263 64.366 63.100 0.004 0.000 0.765 154 P CB 0.452 32.156 31.700 0.007 0.000 0.835 155 G N 2.007 110.808 108.800 0.003 0.000 2.323 155 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.292 155 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.292 155 G C 0.240 175.141 174.900 0.001 0.000 1.040 155 G CA 0.229 45.331 45.100 0.002 0.000 0.942 155 G HN 0.723 nan 8.290 nan 0.000 0.506 156 S N -0.684 115.016 115.700 -0.000 0.000 2.462 156 S HA 0.538 5.006 4.470 -0.003 0.000 0.294 156 S C 1.419 176.018 174.600 -0.001 0.000 1.144 156 S CA -0.442 57.758 58.200 0.000 0.000 1.088 156 S CB 0.663 63.864 63.200 0.001 0.000 1.009 156 S HN 0.305 nan 8.310 nan 0.000 0.484 157 N N 4.127 122.827 118.700 -0.000 0.000 2.376 157 N HA 0.090 4.828 4.740 -0.003 0.000 0.177 157 N C 1.405 176.915 175.510 -0.001 0.000 1.024 157 N CA 0.852 53.902 53.050 -0.001 0.000 0.893 157 N CB -0.127 38.360 38.487 -0.000 0.000 0.980 157 N HN 0.623 nan 8.380 nan 0.000 0.439 158 I N 0.614 121.185 120.570 0.000 0.000 2.260 158 I HA -0.091 4.077 4.170 -0.003 0.000 0.237 158 I C 0.729 176.847 176.117 0.001 0.000 1.075 158 I CA 0.622 61.923 61.300 0.001 0.000 1.376 158 I CB -0.714 37.288 38.000 0.002 0.000 1.107 158 I HN 0.023 nan 8.210 nan 0.000 0.420 159 T N 1.197 115.751 114.554 0.001 0.000 2.913 159 T HA 0.435 4.783 4.350 -0.003 0.000 0.297 159 T C -0.107 174.593 174.700 -0.000 0.000 1.029 159 T CA -0.479 61.621 62.100 0.002 0.000 1.104 159 T CB 0.990 69.859 68.868 0.002 0.000 0.964 159 T HN -0.002 nan 8.240 nan 0.000 0.532 160 I N 2.047 122.618 120.570 0.001 0.000 2.496 160 I HA 0.199 4.367 4.170 -0.003 0.000 0.285 160 I C 1.294 177.410 176.117 -0.001 0.000 1.080 160 I CA -0.649 60.651 61.300 0.000 0.000 1.404 160 I CB 0.560 38.562 38.000 0.003 0.000 1.403 160 I HN 0.606 nan 8.210 nan 0.000 0.539 161 R N 4.762 125.258 120.500 -0.006 0.000 2.504 161 R HA -0.034 4.304 4.340 -0.003 0.000 0.291 161 R C -0.552 175.738 176.300 -0.016 0.000 0.974 161 R CA 0.501 56.593 56.100 -0.013 0.000 1.077 161 R CB 0.194 30.483 30.300 -0.019 0.000 0.926 161 R HN 0.636 nan 8.270 nan 0.000 0.407 162 N N 1.779 120.462 118.700 -0.028 0.000 2.455 162 N HA 0.240 4.978 4.740 -0.003 0.000 0.278 162 N C -1.687 173.776 175.510 -0.079 0.000 1.291 162 N CA -0.622 52.405 53.050 -0.038 0.000 0.780 162 N CB 1.803 40.284 38.487 -0.009 0.000 1.520 162 N HN 0.437 nan 8.380 nan 0.000 0.486 163 Q N 0.123 119.853 119.800 -0.116 0.000 2.240 163 Q HA 0.640 4.978 4.340 -0.003 0.000 0.260 163 Q C -0.565 175.409 176.000 -0.044 0.000 1.018 163 Q CA -0.445 55.270 55.803 -0.148 0.000 0.898 163 Q CB 1.667 30.171 28.738 -0.389 0.000 1.301 163 Q HN 0.540 nan 8.270 nan 0.000 0.469 164 I N 0.818 121.377 120.570 -0.018 0.000 2.460 164 I HA 0.358 4.526 4.170 -0.003 0.000 0.298 164 I C -0.380 175.761 176.117 0.040 0.000 0.989 164 I CA -0.975 60.333 61.300 0.014 0.000 1.173 164 I CB 1.447 39.455 38.000 0.012 0.000 1.338 164 I HN 0.397 nan 8.210 nan 0.000 0.456 165 N N 3.953 122.678 118.700 0.041 0.000 2.439 165 N HA 0.365 5.103 4.740 -0.003 0.000 0.249 165 N C 0.342 175.880 175.510 0.047 0.000 1.003 165 N CA -0.235 52.845 53.050 0.050 0.000 0.942 165 N CB 1.842 40.352 38.487 0.039 0.000 1.115 165 N HN 0.765 nan 8.380 nan 0.000 0.505 166 A N 4.183 127.035 122.820 0.053 0.000 2.208 166 A HA 0.213 4.531 4.320 -0.003 0.000 0.209 166 A C 0.633 178.254 177.584 0.060 0.000 1.161 166 A CA 0.531 52.599 52.037 0.051 0.000 0.782 166 A CB -0.040 18.988 19.000 0.047 0.000 0.816 166 A HN 0.611 nan 8.150 nan 0.000 0.477 167 L N -1.026 120.236 121.223 0.065 0.000 2.271 167 L HA 0.396 4.734 4.340 -0.003 0.000 0.265 167 L C 0.499 177.416 176.870 0.077 0.000 1.013 167 L CA -0.896 53.991 54.840 0.078 0.000 0.820 167 L CB 1.694 43.806 42.059 0.087 0.000 1.352 167 L HN 0.159 nan 8.230 nan 0.000 0.443 168 T N -2.690 111.929 114.554 0.109 0.000 2.814 168 T HA 0.065 4.413 4.350 -0.003 0.000 0.297 168 T C 1.118 175.862 174.700 0.073 0.000 0.956 168 T CA -0.134 62.052 62.100 0.143 0.000 1.123 168 T CB 1.096 70.112 68.868 0.246 0.000 0.902 168 T HN 0.753 nan 8.240 nan 0.000 0.528 169 S N 3.016 118.663 115.700 -0.089 0.000 2.399 169 S HA -0.024 4.444 4.470 -0.003 0.000 0.231 169 S C 0.496 174.973 174.600 -0.205 0.000 1.022 169 S CA -0.083 57.975 58.200 -0.237 0.000 0.983 169 S CB -0.941 62.006 63.200 -0.422 0.000 0.803 169 S HN 0.655 nan 8.310 nan 0.000 0.480 170 F N 2.085 122.078 119.950 0.072 0.000 2.553 170 F HA 0.275 4.802 4.527 0.000 0.000 0.356 170 F C 0.606 176.497 175.800 0.152 0.000 1.142 170 F CA -0.837 57.238 58.000 0.126 0.000 1.322 170 F CB 0.303 39.391 39.000 0.146 0.000 1.126 170 F HN -0.161 nan 8.300 nan 0.000 0.599 171 V N 2.903 123.068 119.914 0.419 0.000 2.302 171 V HA 0.072 4.190 4.120 -0.003 0.000 0.244 171 V C -0.061 176.216 176.094 0.305 0.000 1.160 171 V CA -0.002 62.517 62.300 0.365 0.000 1.127 171 V CB -0.718 31.402 31.823 0.495 0.000 1.253 171 V HN 0.803 nan 8.190 nan 0.000 0.496 172 D N 3.021 123.568 120.400 0.245 0.000 2.620 172 D HA 0.275 4.913 4.640 -0.003 0.000 0.260 172 D C 0.805 177.206 176.300 0.167 0.000 1.367 172 D CA 0.069 54.173 54.000 0.173 0.000 0.805 172 D CB 0.357 41.243 40.800 0.143 0.000 1.096 172 D HN 0.648 nan 8.370 nan 0.000 0.488 173 A N 0.871 123.802 122.820 0.184 0.000 2.791 173 A HA -0.232 4.086 4.320 -0.003 0.000 0.292 173 A C 1.693 179.426 177.584 0.247 0.000 1.487 173 A CA 1.116 53.273 52.037 0.200 0.000 0.760 173 A CB -2.587 16.576 19.000 0.272 0.000 1.031 173 A HN 0.789 nan 8.150 nan 0.000 0.503 174 S N -0.458 115.361 115.700 0.199 0.000 2.481 174 S HA -0.113 4.355 4.470 -0.003 0.000 0.231 174 S C 1.802 176.495 174.600 0.156 0.000 0.996 174 S CA 1.231 59.545 58.200 0.191 0.000 0.942 174 S CB -0.450 62.851 63.200 0.167 0.000 0.768 174 S HN 1.473 nan 8.310 nan 0.000 0.520 175 M N 0.826 120.506 119.600 0.133 0.000 2.557 175 M HA 0.164 4.642 4.480 -0.003 0.000 0.259 175 M C 1.434 177.829 176.300 0.158 0.000 1.086 175 M CA 0.886 56.286 55.300 0.168 0.000 1.096 175 M CB -1.266 31.423 32.600 0.148 0.000 1.424 175 M HN 0.226 nan 8.290 nan 0.000 0.488 176 V N -0.397 119.519 119.914 0.003 0.000 2.581 176 V HA -0.078 4.041 4.120 -0.003 0.000 0.240 176 V C 1.737 177.653 176.094 -0.297 0.000 1.054 176 V CA 1.022 63.191 62.300 -0.218 0.000 1.076 176 V CB -0.761 30.744 31.823 -0.530 0.000 0.748 176 V HN 0.289 nan 8.190 nan 0.000 0.474 177 Y N 0.896 121.219 120.300 0.039 0.000 2.509 177 Y HA 0.551 5.101 4.550 -0.000 0.000 0.270 177 Y C 1.353 177.294 175.900 0.069 0.000 1.103 177 Y CA 0.527 58.657 58.100 0.051 0.000 1.278 177 Y CB 0.169 38.652 38.460 0.038 0.000 1.087 177 Y HN 0.355 nan 8.280 nan 0.000 0.542 178 G N -0.450 108.464 108.800 0.190 0.000 2.619 178 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.686 178 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.686 178 G C 0.176 175.156 174.900 0.133 0.000 1.256 178 G CA -0.242 44.939 45.100 0.136 0.000 0.826 178 G HN -0.008 nan 8.290 nan 0.000 0.619 179 S N 0.139 115.902 115.700 0.105 0.000 2.559 179 S HA 0.307 4.775 4.470 -0.003 0.000 0.226 179 S C 0.480 175.127 174.600 0.078 0.000 1.000 179 S CA 0.557 58.815 58.200 0.098 0.000 0.948 179 S CB 0.416 63.674 63.200 0.097 0.000 0.870 179 S HN 0.580 nan 8.310 nan 0.000 0.497 180 E N 0.556 120.797 120.200 0.069 0.000 2.266 180 E HA 0.291 4.639 4.350 -0.003 0.000 0.268 180 E C -0.139 176.489 176.600 0.048 0.000 0.879 180 E CA -0.393 56.039 56.400 0.053 0.000 0.762 180 E CB 1.684 31.411 29.700 0.044 0.000 1.199 180 E HN 0.075 nan 8.360 nan 0.000 0.422 181 E N 1.612 121.834 120.200 0.037 0.000 2.077 181 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 181 E C -0.989 175.622 176.600 0.018 0.000 0.989 181 E CA 1.208 57.624 56.400 0.027 0.000 0.800 181 E CB -0.525 29.186 29.700 0.018 0.000 0.746 181 E HN 0.322 nan 8.360 nan 0.000 0.452 182 P HA -0.160 nan 4.420 nan 0.000 0.216 182 P C 1.466 178.774 177.300 0.013 0.000 1.153 182 P CA 0.819 63.925 63.100 0.011 0.000 0.848 182 P CB 0.055 31.763 31.700 0.013 0.000 0.787 183 L N -0.353 120.884 121.223 0.023 0.000 2.056 183 L HA -0.022 4.316 4.340 -0.003 0.000 0.207 183 L C 2.237 179.127 176.870 0.033 0.000 1.078 183 L CA 1.892 56.749 54.840 0.028 0.000 0.749 183 L CB -1.443 40.639 42.059 0.038 0.000 0.901 183 L HN -0.126 nan 8.230 nan 0.000 0.433 184 A N -0.391 122.456 122.820 0.045 0.000 1.933 184 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 184 A C 2.506 180.092 177.584 0.002 0.000 1.175 184 A CA 1.818 53.893 52.037 0.063 0.000 0.628 184 A CB -0.624 18.430 19.000 0.090 0.000 0.814 184 A HN 0.506 nan 8.150 nan 0.000 0.444 185 R N -0.224 120.264 120.500 -0.021 0.000 2.092 185 R HA -0.089 4.249 4.340 -0.003 0.000 0.231 185 R C 1.476 177.749 176.300 -0.045 0.000 1.119 185 R CA 1.558 57.624 56.100 -0.057 0.000 0.970 185 R CB -0.201 30.075 30.300 -0.040 0.000 0.864 185 R HN 0.493 nan 8.270 nan 0.000 0.440 186 N N 0.302 118.991 118.700 -0.018 0.000 2.396 186 N HA -0.085 4.653 4.740 -0.003 0.000 0.180 186 N C 1.384 176.890 175.510 -0.005 0.000 1.028 186 N CA 0.815 53.859 53.050 -0.009 0.000 0.893 186 N CB 0.074 38.561 38.487 0.001 0.000 0.967 186 N HN 0.289 nan 8.380 nan 0.000 0.440 187 L N 0.104 121.326 121.223 -0.002 0.000 2.492 187 L HA 0.064 4.402 4.340 -0.003 0.000 0.223 187 L C 0.672 177.541 176.870 -0.001 0.000 1.132 187 L CA 0.345 55.189 54.840 0.006 0.000 0.850 187 L CB 0.117 42.189 42.059 0.022 0.000 0.966 187 L HN -0.045 nan 8.230 nan 0.000 0.454 188 R N 0.376 120.854 120.500 -0.036 0.000 2.459 188 R HA 0.132 4.470 4.340 -0.003 0.000 0.281 188 R C 0.082 176.368 176.300 -0.023 0.000 1.050 188 R CA -0.655 55.410 56.100 -0.057 0.000 1.055 188 R CB 0.488 30.659 30.300 -0.216 0.000 1.045 188 R HN -0.104 nan 8.270 nan 0.000 0.495 189 N N 2.843 121.550 118.700 0.013 0.000 2.402 189 N HA -0.002 4.736 4.740 -0.003 0.000 0.259 189 N C 0.109 175.621 175.510 0.003 0.000 1.167 189 N CA 0.161 53.223 53.050 0.020 0.000 0.949 189 N CB 0.694 39.210 38.487 0.048 0.000 1.212 189 N HN 0.483 nan 8.380 nan 0.000 0.493 190 M N 1.289 120.884 119.600 -0.009 0.000 2.505 190 M HA 0.069 4.547 4.480 -0.003 0.000 0.230 190 M C 1.168 177.466 176.300 -0.003 0.000 1.153 190 M CA 0.178 55.469 55.300 -0.016 0.000 0.997 190 M CB -0.431 32.154 32.600 -0.025 0.000 1.606 190 M HN 0.301 nan 8.290 nan 0.000 0.481 191 S N 1.587 117.291 115.700 0.006 0.000 2.406 191 S HA 0.002 4.470 4.470 -0.003 0.000 0.224 191 S C 0.756 175.364 174.600 0.013 0.000 1.030 191 S CA 0.664 58.870 58.200 0.009 0.000 0.958 191 S CB -0.007 63.200 63.200 0.011 0.000 0.811 191 S HN 0.679 nan 8.310 nan 0.000 0.489 192 N N -0.196 118.516 118.700 0.020 0.000 2.966 192 N HA 0.305 5.043 4.740 -0.003 0.000 0.314 192 N C -0.830 174.700 175.510 0.033 0.000 1.397 192 N CA -0.827 52.239 53.050 0.026 0.000 0.776 192 N CB 0.349 38.854 38.487 0.029 0.000 1.576 192 N HN -0.294 nan 8.380 nan 0.000 0.592 193 Q N -0.106 119.719 119.800 0.041 0.000 2.237 193 Q HA 0.335 4.673 4.340 -0.003 0.000 0.252 193 Q C 0.235 176.279 176.000 0.073 0.000 0.877 193 Q CA 0.039 55.874 55.803 0.053 0.000 1.011 193 Q CB -0.172 28.597 28.738 0.051 0.000 1.118 193 Q HN 0.645 nan 8.270 nan 0.000 0.458 194 L N -1.297 119.970 121.223 0.074 0.000 2.554 194 L HA 0.187 4.525 4.340 -0.003 0.000 0.225 194 L C 1.133 178.073 176.870 0.118 0.000 1.104 194 L CA 0.426 55.317 54.840 0.085 0.000 0.866 194 L CB 0.194 42.292 42.059 0.065 0.000 1.047 194 L HN 0.413 nan 8.230 nan 0.000 0.468 195 G N 1.190 110.075 108.800 0.142 0.000 2.221 195 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.265 195 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.265 195 G C 0.093 175.203 174.900 0.350 0.000 1.041 195 G CA 0.053 45.296 45.100 0.238 0.000 0.807 195 G HN 0.218 nan 8.290 nan 0.000 0.502 196 L N -0.895 120.478 121.223 0.250 0.000 2.439 196 L HA 0.653 4.991 4.340 -0.003 0.000 0.259 196 L C 1.205 178.254 176.870 0.299 0.000 1.129 196 L CA -1.079 53.938 54.840 0.295 0.000 0.803 196 L CB 0.795 42.950 42.059 0.160 0.000 1.161 196 L HN 0.031 nan 8.230 nan 0.000 0.462 197 L N 1.280 122.679 121.223 0.294 0.000 2.357 197 L HA 0.464 4.803 4.340 -0.003 0.000 0.273 197 L C 0.487 177.402 176.870 0.076 0.000 1.080 197 L CA -0.608 54.311 54.840 0.132 0.000 0.803 197 L CB 1.409 43.485 42.059 0.027 0.000 1.174 197 L HN 0.710 nan 8.230 nan 0.000 0.443 198 A N 2.824 125.667 122.820 0.038 0.000 2.540 198 A HA 0.399 4.718 4.320 -0.003 0.000 0.239 198 A C -0.050 177.543 177.584 0.015 0.000 1.061 198 A CA -0.211 51.841 52.037 0.024 0.000 0.758 198 A CB 0.028 19.037 19.000 0.014 0.000 0.991 198 A HN 0.560 nan 8.150 nan 0.000 0.502 199 V N 1.290 121.211 119.914 0.012 0.000 3.096 199 V HA 0.510 4.628 4.120 -0.003 0.000 0.319 199 V C 0.448 176.534 176.094 -0.014 0.000 1.103 199 V CA -1.451 60.849 62.300 -0.001 0.000 1.016 199 V CB 1.509 33.336 31.823 0.007 0.000 1.090 199 V HN 0.868 nan 8.190 nan 0.000 0.449 200 N N 1.659 120.338 118.700 -0.035 0.000 2.454 200 N HA 0.064 4.803 4.740 -0.003 0.000 0.260 200 N C 0.537 176.036 175.510 -0.017 0.000 1.218 200 N CA 0.136 53.143 53.050 -0.071 0.000 0.904 200 N CB 1.343 39.764 38.487 -0.109 0.000 1.065 200 N HN 0.765 nan 8.380 nan 0.000 0.462 201 Q N 2.928 122.728 119.800 0.000 0.000 2.402 201 Q HA 0.108 4.446 4.340 -0.003 0.000 0.206 201 Q C 1.027 177.020 176.000 -0.012 0.000 0.919 201 Q CA 0.602 56.410 55.803 0.009 0.000 0.923 201 Q CB 0.480 29.232 28.738 0.023 0.000 1.048 201 Q HN 0.608 nan 8.270 nan 0.000 0.515 202 R N -1.363 119.142 120.500 0.009 0.000 2.250 202 R HA 0.225 4.563 4.340 -0.003 0.000 0.194 202 R C -0.151 175.866 176.300 -0.471 0.000 0.927 202 R CA 0.306 56.298 56.100 -0.180 0.000 1.052 202 R CB 0.840 31.105 30.300 -0.058 0.000 1.055 202 R HN -0.014 nan 8.270 nan 0.000 0.537 203 F N 0.021 120.033 119.950 0.102 0.000 2.599 203 F HA 0.420 4.945 4.527 -0.003 0.000 0.311 203 F C -0.293 175.534 175.800 0.045 0.000 1.076 203 F CA -0.792 57.265 58.000 0.095 0.000 0.937 203 F CB 2.078 41.179 39.000 0.168 0.000 1.282 203 F HN -0.317 nan 8.300 nan 0.000 0.460 204 Q N 0.434 120.384 119.800 0.251 0.000 2.421 204 Q HA 0.274 4.612 4.340 -0.003 0.000 0.280 204 Q C -1.827 174.247 176.000 0.123 0.000 1.085 204 Q CA -1.047 54.837 55.803 0.135 0.000 0.807 204 Q CB 3.015 31.800 28.738 0.078 0.000 1.405 204 Q HN 0.515 nan 8.270 nan 0.000 0.419 205 D N 2.135 122.576 120.400 0.068 0.000 2.500 205 D HA 0.111 4.749 4.640 -0.003 0.000 0.219 205 D C -0.668 175.649 176.300 0.028 0.000 1.137 205 D CA -0.035 53.991 54.000 0.042 0.000 0.946 205 D CB -0.181 40.625 40.800 0.010 0.000 1.022 205 D HN 0.465 nan 8.370 nan 0.000 0.518 206 N N 3.285 122.007 118.700 0.036 0.000 2.725 206 N HA -0.197 4.541 4.740 -0.003 0.000 0.251 206 N C 1.055 176.577 175.510 0.020 0.000 1.031 206 N CA 1.230 54.295 53.050 0.025 0.000 0.720 206 N CB -1.240 37.253 38.487 0.011 0.000 0.930 206 N HN 0.786 nan 8.380 nan 0.000 0.543 207 G N -1.342 107.474 108.800 0.027 0.000 2.225 207 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.254 207 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.254 207 G C 0.275 175.184 174.900 0.015 0.000 0.988 207 G CA 0.687 45.799 45.100 0.020 0.000 0.625 207 G HN 0.583 nan 8.290 nan 0.000 0.527 208 R N 0.655 121.163 120.500 0.013 0.000 2.549 208 R HA 0.706 5.044 4.340 -0.003 0.000 0.267 208 R C 0.756 177.060 176.300 0.007 0.000 1.045 208 R CA -0.096 56.007 56.100 0.005 0.000 1.115 208 R CB 0.927 31.224 30.300 -0.004 0.000 1.121 208 R HN 0.481 nan 8.270 nan 0.000 0.543 209 A N 2.065 124.884 122.820 -0.002 0.000 2.425 209 A HA 0.378 4.696 4.320 -0.003 0.000 0.242 209 A C -0.323 177.246 177.584 -0.024 0.000 1.077 209 A CA -0.027 52.007 52.037 -0.005 0.000 0.781 209 A CB 0.251 19.248 19.000 -0.005 0.000 1.020 209 A HN 0.521 nan 8.150 nan 0.000 0.494 210 L N 0.887 122.095 121.223 -0.026 0.000 2.350 210 L HA 0.435 4.773 4.340 -0.003 0.000 0.260 210 L C -0.521 176.304 176.870 -0.076 0.000 1.015 210 L CA -0.854 53.946 54.840 -0.066 0.000 0.821 210 L CB 1.771 43.828 42.059 -0.003 0.000 1.370 210 L HN 0.631 nan 8.230 nan 0.000 0.416 211 L N 3.178 124.312 121.223 -0.148 0.000 2.456 211 L HA 0.202 4.541 4.340 -0.003 0.000 0.272 211 L C -2.018 174.890 176.870 0.063 0.000 1.189 211 L CA -1.457 53.351 54.840 -0.052 0.000 0.846 211 L CB 0.015 41.995 42.059 -0.132 0.000 1.111 211 L HN 0.286 nan 8.230 nan 0.000 0.475 212 P HA 0.076 nan 4.420 nan 0.000 0.274 212 P C -0.711 176.568 177.300 -0.036 0.000 1.231 212 P CA -0.179 62.880 63.100 -0.070 0.000 0.790 212 P CB 0.437 32.134 31.700 -0.004 0.000 0.951 213 F N 0.464 120.461 119.950 0.077 0.000 2.459 213 F HA 0.132 4.657 4.527 -0.003 0.000 0.346 213 F C 1.492 177.281 175.800 -0.018 0.000 1.128 213 F CA 0.152 58.132 58.000 -0.033 0.000 1.268 213 F CB 0.295 39.258 39.000 -0.061 0.000 1.161 213 F HN 0.239 nan 8.300 nan 0.000 0.583 214 D N 1.299 121.801 120.400 0.170 0.000 2.193 214 D HA 0.090 4.729 4.640 -0.003 0.000 0.249 214 D C -0.792 175.522 176.300 0.023 0.000 1.034 214 D CA -0.556 53.489 54.000 0.074 0.000 0.902 214 D CB 0.923 41.752 40.800 0.049 0.000 1.182 214 D HN 0.349 nan 8.370 nan 0.000 0.436 215 N N 3.390 122.081 118.700 -0.015 0.000 2.918 215 N HA 0.222 4.960 4.740 -0.003 0.000 0.247 215 N C -1.190 174.240 175.510 -0.134 0.000 1.117 215 N CA -0.226 52.782 53.050 -0.070 0.000 1.005 215 N CB -0.268 38.176 38.487 -0.071 0.000 1.297 215 N HN 0.334 nan 8.380 nan 0.000 0.513 216 L N 1.915 123.063 121.223 -0.124 0.000 2.334 216 L HA 0.354 4.692 4.340 -0.003 0.000 0.275 216 L C 1.390 178.163 176.870 -0.160 0.000 1.036 216 L CA -0.810 53.947 54.840 -0.139 0.000 0.807 216 L CB 1.183 43.195 42.059 -0.078 0.000 1.231 216 L HN 0.548 nan 8.230 nan 0.000 0.438 217 H N -0.360 118.680 119.070 -0.050 0.000 2.261 217 H HA -0.049 4.505 4.556 -0.003 0.000 0.301 217 H C -0.177 175.113 175.328 -0.064 0.000 1.067 217 H CA 1.289 57.306 56.048 -0.051 0.000 1.297 217 H CB 0.293 30.027 29.762 -0.046 0.000 1.377 217 H HN 0.481 nan 8.280 nan 0.000 0.492 218 D N 1.000 121.435 120.400 0.059 0.000 2.454 218 D HA 0.056 4.695 4.640 -0.003 0.000 0.225 218 D C -0.865 175.384 176.300 -0.085 0.000 1.081 218 D CA -0.105 53.879 54.000 -0.028 0.000 0.864 218 D CB 0.714 41.487 40.800 -0.045 0.000 1.040 218 D HN 0.302 nan 8.370 nan 0.000 0.517 219 D N 3.218 123.561 120.400 -0.095 0.000 2.347 219 D HA 0.101 4.739 4.640 -0.003 0.000 0.235 219 D C -1.441 174.760 176.300 -0.166 0.000 1.149 219 D CA -1.742 52.183 54.000 -0.125 0.000 0.850 219 D CB 2.079 42.816 40.800 -0.106 0.000 1.061 219 D HN 0.074 nan 8.370 nan 0.000 0.487 220 P HA -0.033 nan 4.420 nan 0.000 0.222 220 P C 1.465 178.640 177.300 -0.209 0.000 1.153 220 P CA 0.315 63.188 63.100 -0.380 0.000 0.798 220 P CB 0.210 31.371 31.700 -0.899 0.000 0.796 221 c N -0.431 118.112 118.600 -0.095 0.000 2.432 221 c HA 0.006 4.574 4.570 -0.003 0.000 0.280 221 c C 2.862 176.976 174.090 0.041 0.000 1.353 221 c CA 0.348 56.718 56.329 0.068 0.000 1.766 221 c CB -1.862 40.698 42.510 0.084 0.000 1.924 221 c HN 0.178 nan 8.230 nan 0.000 0.509 222 L N 0.205 121.402 121.223 -0.044 0.000 2.201 222 L HA -0.086 4.252 4.340 -0.003 0.000 0.212 222 L C 2.265 179.098 176.870 -0.061 0.000 1.105 222 L CA 1.114 55.913 54.840 -0.069 0.000 0.775 222 L CB -0.433 41.568 42.059 -0.096 0.000 0.913 222 L HN 0.382 nan 8.230 nan 0.000 0.440 223 L N -0.731 120.467 121.223 -0.042 0.000 2.395 223 L HA -0.089 4.249 4.340 -0.003 0.000 0.218 223 L C 2.719 179.594 176.870 0.008 0.000 1.130 223 L CA 1.138 55.959 54.840 -0.032 0.000 0.826 223 L CB -0.779 41.256 42.059 -0.040 0.000 0.941 223 L HN 0.404 nan 8.230 nan 0.000 0.451 224 T N -3.305 111.292 114.554 0.072 0.000 2.770 224 T HA -0.102 4.246 4.350 -0.003 0.000 0.263 224 T C 1.053 175.759 174.700 0.010 0.000 1.039 224 T CA 0.678 62.877 62.100 0.164 0.000 1.142 224 T CB -0.109 68.990 68.868 0.386 0.000 0.868 224 T HN 0.117 nan 8.240 nan 0.000 0.435 225 N N 0.542 119.105 118.700 -0.229 0.000 2.504 225 N HA 0.294 5.032 4.740 -0.003 0.000 0.280 225 N C 0.515 175.814 175.510 -0.352 0.000 1.052 225 N CA -0.624 52.096 53.050 -0.550 0.000 0.887 225 N CB 1.592 39.184 38.487 -1.491 0.000 1.323 225 N HN 0.019 nan 8.380 nan 0.000 0.509 226 R N 0.951 121.303 120.500 -0.247 0.000 2.090 226 R HA -0.021 4.317 4.340 -0.003 0.000 0.228 226 R C 1.568 177.767 176.300 -0.169 0.000 1.110 226 R CA 1.149 57.149 56.100 -0.168 0.000 0.973 226 R CB -0.649 29.579 30.300 -0.121 0.000 0.869 226 R HN 0.636 nan 8.270 nan 0.000 0.440 227 S N -0.006 115.574 115.700 -0.201 0.000 2.528 227 S HA 0.193 4.661 4.470 -0.003 0.000 0.219 227 S C 1.988 176.485 174.600 -0.172 0.000 0.985 227 S CA 0.379 58.481 58.200 -0.162 0.000 0.914 227 S CB 0.296 63.409 63.200 -0.145 0.000 0.776 227 S HN 0.256 nan 8.310 nan 0.000 0.526 228 A N 2.342 125.011 122.820 -0.251 0.000 1.929 228 A HA 0.135 4.453 4.320 -0.003 0.000 0.216 228 A C 1.213 178.714 177.584 -0.139 0.000 1.176 228 A CA 0.594 52.504 52.037 -0.213 0.000 0.628 228 A CB -0.399 18.400 19.000 -0.336 0.000 0.816 228 A HN 0.411 nan 8.150 nan 0.000 0.444 229 R N -1.520 118.888 120.500 -0.153 0.000 3.531 229 R HA -0.138 4.200 4.340 -0.003 0.000 0.280 229 R C -0.806 175.378 176.300 -0.194 0.000 1.130 229 R CA 0.774 56.788 56.100 -0.143 0.000 0.757 229 R CB -2.685 27.550 30.300 -0.107 0.000 1.218 229 R HN 0.442 nan 8.270 nan 0.000 0.454 230 I N 1.825 122.285 120.570 -0.182 0.000 2.328 230 I HA 0.300 4.468 4.170 -0.003 0.000 0.287 230 I C -1.619 174.340 176.117 -0.263 0.000 1.012 230 I CA -2.576 58.563 61.300 -0.269 0.000 1.195 230 I CB 1.125 39.073 38.000 -0.087 0.000 1.350 230 I HN -0.148 nan 8.210 nan 0.000 0.464 231 P HA 0.264 nan 4.420 nan 0.000 0.289 231 P C -0.331 176.856 177.300 -0.189 0.000 1.299 231 P CA -0.498 62.434 63.100 -0.279 0.000 0.766 231 P CB 0.617 32.126 31.700 -0.318 0.000 1.226 232 c N -0.602 117.947 118.600 -0.085 0.000 2.595 232 c HA 0.359 4.927 4.570 -0.003 0.000 0.384 232 c C 0.725 174.795 174.090 -0.035 0.000 1.289 232 c CA -0.045 56.269 56.329 -0.026 0.000 2.372 232 c CB -1.273 41.280 42.510 0.072 0.000 2.593 232 c HN 0.351 nan 8.230 nan 0.000 0.639 233 F N 0.867 120.905 119.950 0.146 0.000 2.378 233 F HA 0.513 5.038 4.527 -0.003 0.000 0.319 233 F C 0.279 176.088 175.800 0.016 0.000 1.155 233 F CA -0.580 57.461 58.000 0.070 0.000 1.157 233 F CB 0.383 39.376 39.000 -0.011 0.000 1.252 233 F HN 0.248 nan 8.300 nan 0.000 0.550 234 L N 1.833 123.177 121.223 0.201 0.000 2.319 234 L HA 0.774 5.112 4.340 -0.003 0.000 0.281 234 L C -0.541 176.352 176.870 0.038 0.000 1.005 234 L CA -0.079 54.813 54.840 0.088 0.000 0.828 234 L CB 0.389 42.489 42.059 0.069 0.000 1.227 234 L HN 0.702 nan 8.230 nan 0.000 0.415 235 A N 3.037 125.853 122.820 -0.007 0.000 2.507 235 A HA 0.710 5.028 4.320 -0.003 0.000 0.284 235 A C 0.884 178.472 177.584 0.006 0.000 1.281 235 A CA -0.058 51.962 52.037 -0.029 0.000 0.744 235 A CB 0.370 19.291 19.000 -0.132 0.000 1.332 235 A HN 0.744 nan 8.150 nan 0.000 0.454 236 G N -0.963 107.862 108.800 0.041 0.000 2.443 236 G HA2 0.135 4.093 3.960 -0.003 0.000 0.219 236 G HA3 0.135 4.093 3.960 -0.003 0.000 0.219 236 G C 0.186 175.138 174.900 0.086 0.000 1.131 236 G CA 1.468 46.612 45.100 0.073 0.000 0.775 236 G HN 0.732 nan 8.290 nan 0.000 0.547 237 D N -1.569 118.886 120.400 0.092 0.000 2.185 237 D HA 0.406 5.044 4.640 -0.003 0.000 0.247 237 D C 1.743 178.053 176.300 0.018 0.000 1.027 237 D CA 0.031 54.080 54.000 0.081 0.000 0.861 237 D CB 1.566 42.457 40.800 0.151 0.000 1.202 237 D HN -0.022 nan 8.370 nan 0.000 0.453 238 T N 0.435 115.011 114.554 0.036 0.000 3.035 238 T HA -0.058 4.290 4.350 -0.003 0.000 0.268 238 T C 1.361 176.084 174.700 0.039 0.000 1.109 238 T CA 0.680 62.798 62.100 0.030 0.000 1.119 238 T CB -0.069 68.820 68.868 0.033 0.000 0.900 238 T HN 0.341 nan 8.240 nan 0.000 0.503 239 R N 1.630 122.152 120.500 0.037 0.000 2.356 239 R HA 0.230 4.569 4.340 -0.003 0.000 0.234 239 R C 2.502 178.794 176.300 -0.014 0.000 0.929 239 R CA 0.458 56.584 56.100 0.043 0.000 1.084 239 R CB -0.116 30.223 30.300 0.066 0.000 1.105 239 R HN 0.618 nan 8.270 nan 0.000 0.515 240 S N -0.279 115.349 115.700 -0.119 0.000 2.387 240 S HA -0.162 4.306 4.470 -0.003 0.000 0.230 240 S C 1.681 176.237 174.600 -0.075 0.000 1.035 240 S CA 1.561 59.568 58.200 -0.323 0.000 1.014 240 S CB -0.074 62.794 63.200 -0.553 0.000 0.836 240 S HN 0.138 nan 8.310 nan 0.000 0.466 241 S N 0.986 116.718 115.700 0.055 0.000 2.575 241 S HA 0.173 4.641 4.470 -0.003 0.000 0.215 241 S C 1.539 176.109 174.600 -0.050 0.000 0.966 241 S CA 0.040 58.330 58.200 0.151 0.000 0.911 241 S CB -0.169 63.217 63.200 0.310 0.000 0.780 241 S HN 0.521 nan 8.310 nan 0.000 0.514 242 E N 2.043 122.109 120.200 -0.224 0.000 2.108 242 E HA -0.193 4.155 4.350 -0.003 0.000 0.203 242 E C 0.696 177.154 176.600 -0.236 0.000 1.022 242 E CA 1.127 57.202 56.400 -0.542 0.000 0.823 242 E CB 0.013 29.564 29.700 -0.247 0.000 0.744 242 E HN 0.632 nan 8.360 nan 0.000 0.456 243 M N -3.440 116.139 119.600 -0.036 0.000 2.470 243 M HA 0.373 4.851 4.480 -0.003 0.000 0.285 243 M C -2.593 173.716 176.300 0.014 0.000 1.213 243 M CA -1.826 53.494 55.300 0.033 0.000 0.901 243 M CB 2.233 34.890 32.600 0.096 0.000 1.718 243 M HN -0.402 nan 8.290 nan 0.000 0.469 244 P HA -0.081 nan 4.420 nan 0.000 0.220 244 P C 0.497 177.783 177.300 -0.024 0.000 1.148 244 P CA 1.502 64.585 63.100 -0.029 0.000 0.803 244 P CB 0.167 31.816 31.700 -0.084 0.000 0.782 245 E N -0.693 119.505 120.200 -0.003 0.000 2.072 245 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 245 E C 1.826 178.444 176.600 0.030 0.000 0.985 245 E CA 0.752 57.162 56.400 0.018 0.000 0.801 245 E CB -1.052 28.673 29.700 0.042 0.000 0.750 245 E HN 0.132 nan 8.360 nan 0.000 0.452 246 L N 0.608 121.861 121.223 0.051 0.000 2.056 246 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 246 L C 1.955 178.901 176.870 0.128 0.000 1.078 246 L CA 1.823 56.721 54.840 0.096 0.000 0.749 246 L CB -0.713 41.417 42.059 0.118 0.000 0.901 246 L HN 0.094 nan 8.230 nan 0.000 0.433 247 T N -1.001 113.579 114.554 0.043 0.000 2.746 247 T HA -0.161 4.188 4.350 -0.003 0.000 0.267 247 T C 1.967 176.614 174.700 -0.088 0.000 1.039 247 T CA 1.625 63.691 62.100 -0.056 0.000 1.142 247 T CB -0.390 68.393 68.868 -0.142 0.000 0.866 247 T HN 0.403 nan 8.240 nan 0.000 0.444 248 S N 1.247 116.907 115.700 -0.068 0.000 2.383 248 S HA -0.062 4.406 4.470 -0.003 0.000 0.229 248 S C 2.097 176.669 174.600 -0.047 0.000 1.030 248 S CA 1.004 59.163 58.200 -0.070 0.000 1.002 248 S CB -0.301 62.871 63.200 -0.046 0.000 0.829 248 S HN 0.321 nan 8.310 nan 0.000 0.467 249 M N 0.714 120.301 119.600 -0.023 0.000 2.132 249 M HA -0.024 4.455 4.480 -0.003 0.000 0.263 249 M C 1.923 178.166 176.300 -0.095 0.000 1.065 249 M CA 1.432 56.702 55.300 -0.051 0.000 1.122 249 M CB -1.508 31.060 32.600 -0.054 0.000 1.365 249 M HN 0.380 nan 8.290 nan 0.000 0.411 250 H N -0.164 118.855 119.070 -0.086 0.000 2.353 250 H HA -0.051 4.503 4.556 -0.004 0.000 0.300 250 H C 1.896 177.141 175.328 -0.138 0.000 1.090 250 H CA 2.004 57.988 56.048 -0.107 0.000 1.327 250 H CB -0.093 29.601 29.762 -0.113 0.000 1.383 250 H HN 0.346 nan 8.280 nan 0.000 0.508 251 T N 1.561 116.087 114.554 -0.047 0.000 2.821 251 T HA -0.116 4.232 4.350 -0.003 0.000 0.267 251 T C 2.196 176.851 174.700 -0.075 0.000 1.046 251 T CA 0.767 62.802 62.100 -0.108 0.000 1.139 251 T CB -0.415 68.347 68.868 -0.175 0.000 0.871 251 T HN 0.083 nan 8.240 nan 0.000 0.454 252 L N 0.946 122.129 121.223 -0.066 0.000 2.042 252 L HA 0.029 4.367 4.340 -0.003 0.000 0.210 252 L C 2.067 178.906 176.870 -0.052 0.000 1.076 252 L CA 1.625 56.432 54.840 -0.054 0.000 0.749 252 L CB -0.569 41.461 42.059 -0.049 0.000 0.893 252 L HN 0.241 nan 8.230 nan 0.000 0.432 253 L N -1.522 119.660 121.223 -0.069 0.000 2.217 253 L HA -0.133 4.205 4.340 -0.003 0.000 0.211 253 L C 2.357 179.191 176.870 -0.061 0.000 1.107 253 L CA 0.558 55.355 54.840 -0.071 0.000 0.783 253 L CB -0.446 41.545 42.059 -0.114 0.000 0.919 253 L HN 0.333 nan 8.230 nan 0.000 0.442 254 L N -0.095 121.088 121.223 -0.067 0.000 2.056 254 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 254 L C 2.766 179.645 176.870 0.015 0.000 1.078 254 L CA 1.572 56.382 54.840 -0.050 0.000 0.749 254 L CB -0.237 41.787 42.059 -0.059 0.000 0.901 254 L HN 0.074 nan 8.230 nan 0.000 0.433 255 R N -0.701 119.796 120.500 -0.004 0.000 2.092 255 R HA -0.174 4.164 4.340 -0.003 0.000 0.231 255 R C 2.186 178.493 176.300 0.012 0.000 1.119 255 R CA 1.262 57.365 56.100 0.004 0.000 0.970 255 R CB -0.320 29.970 30.300 -0.016 0.000 0.864 255 R HN 0.342 nan 8.270 nan 0.000 0.440 256 E N 0.378 120.582 120.200 0.007 0.000 2.077 256 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 256 E C 1.747 178.363 176.600 0.026 0.000 0.989 256 E CA 1.652 58.051 56.400 -0.002 0.000 0.800 256 E CB -0.167 29.525 29.700 -0.014 0.000 0.746 256 E HN 0.418 nan 8.360 nan 0.000 0.452 257 H N -0.168 118.897 119.070 -0.009 0.000 2.319 257 H HA -0.052 4.501 4.556 -0.004 0.000 0.299 257 H C 1.614 176.964 175.328 0.038 0.000 1.092 257 H CA 2.217 58.288 56.048 0.038 0.000 1.302 257 H CB -0.116 29.696 29.762 0.083 0.000 1.373 257 H HN 0.138 nan 8.280 nan 0.000 0.497 258 N N 0.120 118.877 118.700 0.096 0.000 2.244 258 N HA -0.120 4.618 4.740 -0.003 0.000 0.183 258 N C 1.969 177.462 175.510 -0.029 0.000 1.016 258 N CA 0.955 54.029 53.050 0.040 0.000 0.866 258 N CB -0.306 38.227 38.487 0.076 0.000 0.980 258 N HN 0.409 nan 8.380 nan 0.000 0.430 259 R N 0.510 120.987 120.500 -0.037 0.000 2.073 259 R HA 0.076 4.414 4.340 -0.003 0.000 0.229 259 R C 1.996 178.240 176.300 -0.093 0.000 1.120 259 R CA 0.671 56.738 56.100 -0.056 0.000 0.967 259 R CB -0.155 30.114 30.300 -0.051 0.000 0.862 259 R HN 0.153 nan 8.270 nan 0.000 0.436 260 L N 0.165 121.311 121.223 -0.128 0.000 2.056 260 L HA -0.088 4.250 4.340 -0.003 0.000 0.207 260 L C 2.646 179.416 176.870 -0.166 0.000 1.078 260 L CA 1.313 56.048 54.840 -0.175 0.000 0.749 260 L CB -0.457 41.480 42.059 -0.203 0.000 0.901 260 L HN 0.269 nan 8.230 nan 0.000 0.433 261 A N -0.685 122.021 122.820 -0.191 0.000 2.019 261 A HA -0.174 4.144 4.320 -0.003 0.000 0.219 261 A C 2.326 179.879 177.584 -0.051 0.000 1.164 261 A CA 2.174 54.137 52.037 -0.124 0.000 0.644 261 A CB -0.760 18.142 19.000 -0.164 0.000 0.805 261 A HN 0.414 nan 8.150 nan 0.000 0.449 262 T N -0.404 114.114 114.554 -0.059 0.000 2.812 262 T HA -0.076 4.272 4.350 -0.003 0.000 0.264 262 T C 1.766 176.432 174.700 -0.055 0.000 1.042 262 T CA 1.371 63.447 62.100 -0.040 0.000 1.140 262 T CB -0.159 68.689 68.868 -0.034 0.000 0.870 262 T HN 0.617 nan 8.240 nan 0.000 0.445 263 E N 0.741 120.893 120.200 -0.080 0.000 2.106 263 E HA 0.004 4.352 4.350 -0.003 0.000 0.192 263 E C 2.109 178.642 176.600 -0.112 0.000 0.984 263 E CA 0.682 57.024 56.400 -0.095 0.000 0.806 263 E CB -0.199 29.431 29.700 -0.117 0.000 0.750 263 E HN 0.416 nan 8.360 nan 0.000 0.458 264 L N 0.754 121.910 121.223 -0.112 0.000 2.201 264 L HA -0.144 4.194 4.340 -0.003 0.000 0.212 264 L C 2.404 179.183 176.870 -0.151 0.000 1.105 264 L CA 0.728 55.490 54.840 -0.130 0.000 0.775 264 L CB -0.185 41.872 42.059 -0.005 0.000 0.913 264 L HN -0.016 nan 8.230 nan 0.000 0.440 265 K N 0.128 120.488 120.400 -0.066 0.000 2.097 265 K HA -0.085 4.233 4.320 -0.003 0.000 0.205 265 K C 2.127 178.675 176.600 -0.087 0.000 1.050 265 K CA 1.496 57.755 56.287 -0.046 0.000 0.938 265 K CB -0.109 32.391 32.500 -0.001 0.000 0.718 265 K HN 0.063 nan 8.250 nan 0.000 0.442 266 S N 0.537 116.183 115.700 -0.089 0.000 2.371 266 S HA -0.022 4.446 4.470 -0.003 0.000 0.224 266 S C 1.567 176.096 174.600 -0.117 0.000 1.029 266 S CA 0.861 59.010 58.200 -0.085 0.000 0.978 266 S CB -0.198 62.962 63.200 -0.068 0.000 0.833 266 S HN 0.175 nan 8.310 nan 0.000 0.466 267 L N 1.506 122.634 121.223 -0.159 0.000 2.056 267 L HA 0.069 4.407 4.340 -0.003 0.000 0.207 267 L C 0.160 176.856 176.870 -0.290 0.000 1.078 267 L CA 1.417 56.141 54.840 -0.193 0.000 0.749 267 L CB -0.873 41.070 42.059 -0.194 0.000 0.901 267 L HN 0.307 nan 8.230 nan 0.000 0.433 268 N N -0.346 118.095 118.700 -0.431 0.000 2.682 268 N HA 0.199 4.937 4.740 -0.003 0.000 0.252 268 N C -2.035 173.293 175.510 -0.302 0.000 1.081 268 N CA -1.008 51.693 53.050 -0.582 0.000 0.844 268 N CB 1.762 39.312 38.487 -1.561 0.000 1.167 268 N HN -0.011 nan 8.380 nan 0.000 0.523 269 P HA 0.053 nan 4.420 nan 0.000 0.225 269 P C 1.218 178.540 177.300 0.036 0.000 1.156 269 P CA 0.732 63.811 63.100 -0.035 0.000 0.787 269 P CB 0.568 32.251 31.700 -0.028 0.000 0.802 270 R N -1.873 118.659 120.500 0.054 0.000 2.148 270 R HA -0.047 4.291 4.340 -0.003 0.000 0.223 270 R C 0.213 176.687 176.300 0.290 0.000 1.088 270 R CA 0.350 56.541 56.100 0.151 0.000 0.985 270 R CB -0.241 30.156 30.300 0.161 0.000 0.880 270 R HN 0.219 nan 8.270 nan 0.000 0.451 271 W N 3.263 124.581 121.300 0.029 0.000 2.381 271 W HA -0.026 4.636 4.660 0.003 0.000 0.321 271 W C 0.584 177.122 176.519 0.033 0.000 1.407 271 W CA -1.137 56.228 57.345 0.034 0.000 1.274 271 W CB -0.255 29.230 29.460 0.042 0.000 1.310 271 W HN 0.184 nan 8.180 nan 0.000 0.551 272 D N 0.671 121.186 120.400 0.192 0.000 2.447 272 D HA 0.195 4.833 4.640 -0.003 0.000 0.265 272 D C 1.498 177.865 176.300 0.111 0.000 1.250 272 D CA -0.069 54.001 54.000 0.117 0.000 1.046 272 D CB -0.113 40.725 40.800 0.064 0.000 1.095 272 D HN 0.414 nan 8.370 nan 0.000 0.555 273 G N -0.649 108.201 108.800 0.083 0.000 2.446 273 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.217 273 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.217 273 G C 1.382 176.343 174.900 0.101 0.000 1.168 273 G CA 1.317 46.470 45.100 0.088 0.000 0.771 273 G HN 0.615 nan 8.290 nan 0.000 0.551 274 E N 0.403 120.638 120.200 0.059 0.000 2.047 274 E HA -0.094 4.254 4.350 -0.003 0.000 0.191 274 E C 2.480 179.116 176.600 0.060 0.000 0.987 274 E CA 1.132 57.569 56.400 0.062 0.000 0.799 274 E CB -0.248 29.459 29.700 0.011 0.000 0.752 274 E HN 0.310 nan 8.360 nan 0.000 0.449 275 R N -0.030 120.451 120.500 -0.032 0.000 2.081 275 R HA -0.008 4.330 4.340 -0.003 0.000 0.235 275 R C 2.319 178.557 176.300 -0.103 0.000 1.131 275 R CA 1.464 57.447 56.100 -0.194 0.000 0.960 275 R CB -0.631 29.421 30.300 -0.413 0.000 0.856 275 R HN 0.306 nan 8.270 nan 0.000 0.436 276 L N -0.744 120.540 121.223 0.101 0.000 2.046 276 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 276 L C 2.224 179.189 176.870 0.158 0.000 1.077 276 L CA 1.599 56.568 54.840 0.215 0.000 0.747 276 L CB -0.577 41.620 42.059 0.231 0.000 0.896 276 L HN 0.285 nan 8.230 nan 0.000 0.432 277 Y N 0.210 120.555 120.300 0.075 0.000 2.163 277 Y HA -0.259 4.287 4.550 -0.006 0.000 0.288 277 Y C 2.751 178.710 175.900 0.098 0.000 1.136 277 Y CA 1.449 59.641 58.100 0.153 0.000 1.147 277 Y CB 0.009 38.556 38.460 0.144 0.000 0.987 277 Y HN 0.119 nan 8.280 nan 0.000 0.509 278 Q N 0.412 120.175 119.800 -0.061 0.000 2.119 278 Q HA -0.156 4.182 4.340 -0.003 0.000 0.201 278 Q C 2.044 177.925 176.000 -0.198 0.000 0.972 278 Q CA 1.416 57.086 55.803 -0.223 0.000 0.847 278 Q CB -0.205 28.467 28.738 -0.110 0.000 0.903 278 Q HN 0.616 nan 8.270 nan 0.000 0.433 279 E N 0.368 120.512 120.200 -0.092 0.000 2.107 279 E HA -0.055 4.293 4.350 -0.003 0.000 0.191 279 E C 1.825 178.460 176.600 0.059 0.000 0.982 279 E CA 0.934 57.357 56.400 0.039 0.000 0.809 279 E CB 0.002 29.797 29.700 0.158 0.000 0.756 279 E HN 0.276 nan 8.360 nan 0.000 0.459 280 A N 1.389 124.188 122.820 -0.035 0.000 1.929 280 A HA -0.144 4.174 4.320 -0.003 0.000 0.216 280 A C 2.187 179.772 177.584 0.002 0.000 1.176 280 A CA 1.347 53.328 52.037 -0.094 0.000 0.628 280 A CB -0.410 18.371 19.000 -0.365 0.000 0.816 280 A HN 0.103 nan 8.150 nan 0.000 0.444 281 R N -0.066 120.349 120.500 -0.143 0.000 2.096 281 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 281 R C 2.170 178.330 176.300 -0.234 0.000 1.127 281 R CA 1.880 57.706 56.100 -0.457 0.000 0.968 281 R CB -0.243 29.365 30.300 -1.152 0.000 0.861 281 R HN 0.503 nan 8.270 nan 0.000 0.440 282 K N 0.254 120.581 120.400 -0.122 0.000 2.057 282 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 282 K C 1.992 178.741 176.600 0.249 0.000 1.049 282 K CA 1.564 57.876 56.287 0.041 0.000 0.931 282 K CB -0.033 32.500 32.500 0.054 0.000 0.714 282 K HN 0.207 nan 8.250 nan 0.000 0.440 283 I N 0.141 120.835 120.570 0.207 0.000 2.233 283 I HA -0.246 3.922 4.170 -0.003 0.000 0.243 283 I C 2.121 178.255 176.117 0.029 0.000 1.093 283 I CA 0.766 62.142 61.300 0.127 0.000 1.380 283 I CB -0.173 37.802 38.000 -0.043 0.000 1.067 283 I HN -0.059 nan 8.210 nan 0.000 0.413 284 V N 1.216 121.167 119.914 0.060 0.000 2.332 284 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 284 V C 2.603 178.741 176.094 0.074 0.000 1.055 284 V CA 2.211 64.562 62.300 0.085 0.000 1.038 284 V CB -1.519 30.444 31.823 0.232 0.000 0.651 284 V HN 0.595 nan 8.190 nan 0.000 0.450 285 G N -0.410 108.443 108.800 0.088 0.000 2.418 285 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 285 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 285 G C 1.752 176.661 174.900 0.016 0.000 1.158 285 G CA 1.058 46.201 45.100 0.071 0.000 0.771 285 G HN 0.618 nan 8.290 nan 0.000 0.545 286 A N 0.423 123.239 122.820 -0.006 0.000 1.930 286 A HA 0.102 4.420 4.320 -0.003 0.000 0.217 286 A C 2.450 179.808 177.584 -0.377 0.000 1.175 286 A CA 1.640 53.560 52.037 -0.195 0.000 0.627 286 A CB -0.334 18.570 19.000 -0.159 0.000 0.815 286 A HN 0.377 nan 8.150 nan 0.000 0.443 287 M N -0.651 118.808 119.600 -0.236 0.000 2.080 287 M HA -0.159 4.319 4.480 -0.003 0.000 0.260 287 M C 2.108 178.322 176.300 -0.144 0.000 1.068 287 M CA 1.578 56.747 55.300 -0.218 0.000 1.109 287 M CB -0.453 32.067 32.600 -0.133 0.000 1.342 287 M HN 0.275 nan 8.290 nan 0.000 0.405 288 V N 0.141 120.019 119.914 -0.061 0.000 2.343 288 V HA -0.286 3.832 4.120 -0.003 0.000 0.247 288 V C 2.196 178.329 176.094 0.066 0.000 1.051 288 V CA 1.780 64.092 62.300 0.019 0.000 1.036 288 V CB -0.864 30.996 31.823 0.062 0.000 0.654 288 V HN 0.523 nan 8.190 nan 0.000 0.451 289 Q N -0.443 119.361 119.800 0.008 0.000 2.061 289 Q HA -0.193 4.145 4.340 -0.003 0.000 0.204 289 Q C 2.275 178.323 176.000 0.080 0.000 0.984 289 Q CA 2.018 57.860 55.803 0.065 0.000 0.846 289 Q CB -0.277 28.282 28.738 -0.298 0.000 0.902 289 Q HN 0.593 nan 8.270 nan 0.000 0.421 290 I N 0.322 120.746 120.570 -0.244 0.000 2.179 290 I HA -0.285 3.883 4.170 -0.003 0.000 0.242 290 I C 2.156 178.304 176.117 0.051 0.000 1.088 290 I CA 1.131 62.310 61.300 -0.202 0.000 1.357 290 I CB -0.239 37.437 38.000 -0.541 0.000 1.051 290 I HN 0.180 nan 8.210 nan 0.000 0.409 291 I N 0.182 120.778 120.570 0.044 0.000 2.286 291 I HA -0.263 3.906 4.170 -0.003 0.000 0.248 291 I C 2.471 178.759 176.117 0.285 0.000 1.115 291 I CA 1.404 62.796 61.300 0.154 0.000 1.392 291 I CB -0.593 37.480 38.000 0.122 0.000 1.065 291 I HN 0.254 nan 8.210 nan 0.000 0.418 292 T N -0.406 114.304 114.554 0.259 0.000 2.701 292 T HA -0.162 4.186 4.350 -0.003 0.000 0.263 292 T C 1.699 176.513 174.700 0.190 0.000 1.040 292 T CA 1.556 63.795 62.100 0.231 0.000 1.147 292 T CB -0.357 68.651 68.868 0.233 0.000 0.865 292 T HN 0.281 nan 8.240 nan 0.000 0.426 293 Y N 0.394 120.836 120.300 0.238 0.000 2.475 293 Y HA 0.215 4.764 4.550 -0.002 0.000 0.289 293 Y C 2.661 178.692 175.900 0.218 0.000 1.121 293 Y CA 0.390 58.642 58.100 0.254 0.000 1.257 293 Y CB 0.141 38.865 38.460 0.440 0.000 1.026 293 Y HN -0.018 nan 8.280 nan 0.000 0.555 294 R N -0.123 120.580 120.500 0.338 0.000 2.123 294 R HA -0.044 4.294 4.340 -0.003 0.000 0.209 294 R C 0.800 177.221 176.300 0.202 0.000 1.078 294 R CA 1.339 57.586 56.100 0.246 0.000 1.028 294 R CB 0.220 30.644 30.300 0.207 0.000 0.939 294 R HN 0.195 nan 8.270 nan 0.000 0.463 295 D N -0.887 119.665 120.400 0.253 0.000 2.431 295 D HA -0.066 4.572 4.640 -0.003 0.000 0.235 295 D C 1.331 177.900 176.300 0.448 0.000 0.980 295 D CA 0.704 54.902 54.000 0.329 0.000 0.912 295 D CB -0.289 40.707 40.800 0.327 0.000 1.056 295 D HN 0.130 nan 8.370 nan 0.000 0.494 296 Y N 1.729 122.156 120.300 0.211 0.000 2.163 296 Y HA 0.059 4.607 4.550 -0.003 0.000 0.288 296 Y C 2.195 177.999 175.900 -0.161 0.000 1.112 296 Y CA 1.118 59.116 58.100 -0.170 0.000 1.104 296 Y CB -0.554 37.693 38.460 -0.356 0.000 1.016 296 Y HN -0.211 nan 8.280 nan 0.000 0.497 297 L N 0.397 121.477 121.223 -0.238 0.000 2.042 297 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 297 L C -0.603 176.116 176.870 -0.251 0.000 1.076 297 L CA 1.467 56.078 54.840 -0.382 0.000 0.749 297 L CB -1.809 39.997 42.059 -0.420 0.000 0.893 297 L HN 0.244 nan 8.230 nan 0.000 0.432 298 P HA -0.163 nan 4.420 nan 0.000 0.219 298 P C 1.524 178.771 177.300 -0.087 0.000 1.146 298 P CA 1.188 64.255 63.100 -0.055 0.000 0.808 298 P CB 0.094 31.805 31.700 0.018 0.000 0.779 299 L N -2.184 118.959 121.223 -0.134 0.000 2.558 299 L HA -0.013 4.325 4.340 -0.003 0.000 0.225 299 L C 2.033 178.768 176.870 -0.224 0.000 1.128 299 L CA 0.923 55.684 54.840 -0.133 0.000 0.868 299 L CB -0.640 41.380 42.059 -0.066 0.000 1.006 299 L HN -0.154 nan 8.230 nan 0.000 0.454 300 V N -1.289 118.415 119.914 -0.350 0.000 2.374 300 V HA -0.105 4.013 4.120 -0.003 0.000 0.241 300 V C 2.017 177.954 176.094 -0.262 0.000 1.034 300 V CA 1.147 63.223 62.300 -0.374 0.000 1.037 300 V CB -0.251 31.253 31.823 -0.532 0.000 0.682 300 V HN 0.237 nan 8.190 nan 0.000 0.463 301 L N 0.117 121.219 121.223 -0.203 0.000 2.270 301 L HA 0.415 4.753 4.340 -0.003 0.000 0.210 301 L C 1.209 178.042 176.870 -0.062 0.000 1.104 301 L CA 0.909 55.680 54.840 -0.116 0.000 0.804 301 L CB -0.733 41.294 42.059 -0.055 0.000 0.937 301 L HN 0.564 nan 8.230 nan 0.000 0.450 302 G N -0.407 108.356 108.800 -0.061 0.000 2.730 302 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.686 302 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.686 302 G C -2.344 172.554 174.900 -0.003 0.000 1.343 302 G CA -0.516 44.567 45.100 -0.029 0.000 0.826 302 G HN -0.060 nan 8.290 nan 0.000 0.582 303 P HA -0.064 nan 4.420 nan 0.000 0.215 303 P C 2.061 179.372 177.300 0.019 0.000 1.153 303 P CA 2.541 65.649 63.100 0.014 0.000 0.853 303 P CB -0.028 31.679 31.700 0.011 0.000 0.788 304 T N -0.633 113.930 114.554 0.016 0.000 2.737 304 T HA -0.074 4.274 4.350 -0.003 0.000 0.265 304 T C 1.960 176.675 174.700 0.025 0.000 1.038 304 T CA 1.574 63.681 62.100 0.013 0.000 1.144 304 T CB -0.995 67.879 68.868 0.009 0.000 0.866 304 T HN 0.042 nan 8.240 nan 0.000 0.434 305 A N 1.037 123.897 122.820 0.068 0.000 2.014 305 A HA 0.070 4.388 4.320 -0.003 0.000 0.218 305 A C 2.219 179.913 177.584 0.184 0.000 1.163 305 A CA 1.313 53.454 52.037 0.174 0.000 0.652 305 A CB -0.621 18.504 19.000 0.209 0.000 0.808 305 A HN 0.373 nan 8.150 nan 0.000 0.449 306 M N -0.048 119.610 119.600 0.097 0.000 2.117 306 M HA -0.086 4.392 4.480 -0.003 0.000 0.262 306 M C 1.998 178.347 176.300 0.081 0.000 1.065 306 M CA 1.585 56.938 55.300 0.088 0.000 1.114 306 M CB -0.365 32.266 32.600 0.053 0.000 1.361 306 M HN 0.374 nan 8.290 nan 0.000 0.408 307 R N -0.942 119.583 120.500 0.043 0.000 2.119 307 R HA -0.082 4.256 4.340 -0.003 0.000 0.222 307 R C 2.273 178.554 176.300 -0.031 0.000 1.088 307 R CA 1.204 57.313 56.100 0.016 0.000 0.984 307 R CB -0.237 30.064 30.300 0.002 0.000 0.884 307 R HN 0.395 nan 8.270 nan 0.000 0.447 308 K N -0.212 120.133 120.400 -0.091 0.000 2.076 308 K HA -0.090 4.228 4.320 -0.003 0.000 0.204 308 K C 1.009 177.395 176.600 -0.357 0.000 1.051 308 K CA 1.220 57.334 56.287 -0.287 0.000 0.949 308 K CB 0.187 32.403 32.500 -0.473 0.000 0.726 308 K HN 0.110 nan 8.250 nan 0.000 0.443 309 Y N -0.445 119.871 120.300 0.027 0.000 2.481 309 Y HA 0.263 4.811 4.550 -0.004 0.000 0.258 309 Y C 0.291 176.230 175.900 0.065 0.000 1.103 309 Y CA 0.042 58.167 58.100 0.042 0.000 1.287 309 Y CB 0.806 39.297 38.460 0.051 0.000 1.108 309 Y HN -0.122 nan 8.280 nan 0.000 0.529 310 L N 2.509 123.845 121.223 0.189 0.000 2.551 310 L HA 0.345 4.683 4.340 -0.003 0.000 0.248 310 L C -2.533 174.417 176.870 0.132 0.000 1.509 310 L CA -1.672 53.275 54.840 0.178 0.000 0.842 310 L CB 1.035 43.222 42.059 0.213 0.000 1.087 310 L HN -0.129 nan 8.230 nan 0.000 0.512 311 P HA 0.128 nan 4.420 nan 0.000 0.277 311 P C -0.155 177.200 177.300 0.092 0.000 1.276 311 P CA -0.258 62.881 63.100 0.065 0.000 0.788 311 P CB 0.340 32.054 31.700 0.022 0.000 1.114 312 T N 0.367 114.970 114.554 0.080 0.000 2.891 312 T HA -0.098 4.250 4.350 -0.003 0.000 0.296 312 T C 0.148 174.911 174.700 0.104 0.000 1.025 312 T CA 0.514 62.677 62.100 0.105 0.000 1.149 312 T CB -0.692 68.220 68.868 0.072 0.000 1.007 312 T HN 0.234 nan 8.240 nan 0.000 0.528 313 Y N 3.368 123.680 120.300 0.019 0.000 2.526 313 Y HA 0.105 4.653 4.550 -0.004 0.000 0.330 313 Y C 1.239 177.125 175.900 -0.024 0.000 1.156 313 Y CA -0.058 58.025 58.100 -0.029 0.000 1.419 313 Y CB 0.387 38.833 38.460 -0.022 0.000 1.250 313 Y HN 0.608 nan 8.280 nan 0.000 0.540 314 R N 2.146 122.281 120.500 -0.608 0.000 1.986 314 R HA 0.256 4.594 4.340 -0.003 0.000 0.208 314 R C -0.158 175.716 176.300 -0.709 0.000 1.376 314 R CA 0.857 56.671 56.100 -0.477 0.000 1.075 314 R CB -0.040 30.075 30.300 -0.307 0.000 0.925 314 R HN 0.751 nan 8.270 nan 0.000 0.475 315 S N -1.867 113.336 115.700 -0.828 0.000 2.703 315 S HA 0.164 4.632 4.470 -0.003 0.000 0.273 315 S C -1.444 172.981 174.600 -0.291 0.000 1.178 315 S CA -0.957 56.934 58.200 -0.516 0.000 0.838 315 S CB 0.513 63.614 63.200 -0.164 0.000 1.178 315 S HN 0.226 nan 8.310 nan 0.000 0.494 316 Y N 2.619 122.876 120.300 -0.072 0.000 2.620 316 Y HA 0.479 5.028 4.550 -0.002 0.000 0.330 316 Y C -0.037 175.832 175.900 -0.051 0.000 1.186 316 Y CA -0.042 58.060 58.100 0.003 0.000 1.467 316 Y CB 0.360 38.844 38.460 0.039 0.000 1.262 316 Y HN 0.789 nan 8.280 nan 0.000 0.550 317 N N 5.499 123.858 118.700 -0.568 0.000 2.518 317 N HA 0.079 4.817 4.740 -0.003 0.000 0.254 317 N C -0.026 175.013 175.510 -0.786 0.000 0.979 317 N CA -0.451 52.261 53.050 -0.564 0.000 0.930 317 N CB 0.563 38.887 38.487 -0.271 0.000 1.152 317 N HN 0.841 nan 8.380 nan 0.000 0.505 318 D N 1.127 121.013 120.400 -0.857 0.000 2.378 318 D HA -0.028 4.610 4.640 -0.003 0.000 0.227 318 D C 0.044 176.232 176.300 -0.186 0.000 1.012 318 D CA 0.411 54.094 54.000 -0.529 0.000 0.905 318 D CB 0.266 40.912 40.800 -0.257 0.000 0.895 318 D HN 0.194 nan 8.370 nan 0.000 0.532 319 S N -0.366 115.227 115.700 -0.178 0.000 2.556 319 S HA 0.120 4.588 4.470 -0.003 0.000 0.216 319 S C 0.648 175.215 174.600 -0.055 0.000 0.970 319 S CA -0.433 57.715 58.200 -0.086 0.000 0.912 319 S CB 0.747 63.899 63.200 -0.080 0.000 0.790 319 S HN 0.124 nan 8.310 nan 0.000 0.504 320 V N 3.406 123.280 119.914 -0.067 0.000 2.408 320 V HA 0.186 4.304 4.120 -0.003 0.000 0.267 320 V C 0.082 176.191 176.094 0.024 0.000 1.047 320 V CA -0.861 61.428 62.300 -0.020 0.000 0.937 320 V CB 0.968 32.777 31.823 -0.023 0.000 0.999 320 V HN 0.199 nan 8.190 nan 0.000 0.472 321 D N 8.469 128.880 120.400 0.019 0.000 2.346 321 D HA 0.128 4.766 4.640 -0.003 0.000 0.260 321 D C -1.477 174.817 176.300 -0.010 0.000 1.252 321 D CA -1.564 52.447 54.000 0.018 0.000 0.895 321 D CB 1.770 42.578 40.800 0.013 0.000 1.097 321 D HN 0.314 nan 8.370 nan 0.000 0.489 322 P HA 0.095 nan 4.420 nan 0.000 0.261 322 P C 0.172 177.303 177.300 -0.283 0.000 1.268 322 P CA -0.093 62.926 63.100 -0.135 0.000 0.833 322 P CB 0.411 32.053 31.700 -0.097 0.000 1.231 323 R N 0.406 120.797 120.500 -0.182 0.000 2.694 323 R HA 0.213 4.551 4.340 -0.003 0.000 0.268 323 R C 0.577 176.762 176.300 -0.192 0.000 1.061 323 R CA -0.562 55.432 56.100 -0.177 0.000 1.133 323 R CB 0.384 30.634 30.300 -0.083 0.000 1.020 323 R HN 0.017 nan 8.270 nan 0.000 0.475 324 I N 2.380 122.840 120.570 -0.184 0.000 2.471 324 I HA 0.042 4.210 4.170 -0.003 0.000 0.286 324 I C 0.888 176.965 176.117 -0.067 0.000 1.079 324 I CA 0.014 61.206 61.300 -0.181 0.000 1.398 324 I CB 0.505 38.442 38.000 -0.105 0.000 1.403 324 I HN 0.676 nan 8.210 nan 0.000 0.530 325 A N 6.083 128.866 122.820 -0.061 0.000 2.407 325 A HA 0.090 4.408 4.320 -0.003 0.000 0.248 325 A C 1.391 179.026 177.584 0.084 0.000 1.082 325 A CA -0.292 51.756 52.037 0.019 0.000 0.785 325 A CB 0.095 19.099 19.000 0.007 0.000 1.020 325 A HN 0.810 nan 8.150 nan 0.000 0.489 326 N N 1.324 120.082 118.700 0.097 0.000 2.149 326 N HA -0.156 4.582 4.740 -0.003 0.000 0.188 326 N C 1.644 177.215 175.510 0.101 0.000 1.019 326 N CA 1.736 54.876 53.050 0.149 0.000 0.857 326 N CB -0.123 38.473 38.487 0.182 0.000 0.997 326 N HN 0.500 nan 8.380 nan 0.000 0.426 327 V N 0.505 120.411 119.914 -0.015 0.000 2.490 327 V HA -0.178 3.940 4.120 -0.003 0.000 0.250 327 V C 2.011 178.018 176.094 -0.145 0.000 1.061 327 V CA 1.382 63.534 62.300 -0.245 0.000 1.064 327 V CB -0.728 30.561 31.823 -0.891 0.000 0.670 327 V HN 0.272 nan 8.190 nan 0.000 0.461 328 F N 1.816 121.669 119.950 -0.162 0.000 2.216 328 F HA -0.164 4.362 4.527 -0.003 0.000 0.300 328 F C 2.584 178.385 175.800 0.002 0.000 1.085 328 F CA 2.177 60.123 58.000 -0.091 0.000 1.326 328 F CB -0.637 38.285 39.000 -0.131 0.000 1.027 328 F HN 0.395 nan 8.300 nan 0.000 0.497 329 T N -2.332 112.229 114.554 0.012 0.000 2.881 329 T HA -0.200 4.148 4.350 -0.003 0.000 0.270 329 T C 1.930 176.576 174.700 -0.091 0.000 1.068 329 T CA 1.598 63.678 62.100 -0.033 0.000 1.131 329 T CB -0.639 68.263 68.868 0.057 0.000 0.871 329 T HN 0.439 nan 8.240 nan 0.000 0.479 330 N N 0.727 119.370 118.700 -0.095 0.000 2.387 330 N HA 0.174 4.912 4.740 -0.003 0.000 0.176 330 N C 2.224 177.748 175.510 0.023 0.000 1.022 330 N CA 0.818 53.839 53.050 -0.048 0.000 0.883 330 N CB -0.043 38.416 38.487 -0.046 0.000 1.019 330 N HN 0.500 nan 8.380 nan 0.000 0.435 331 A N 0.395 123.169 122.820 -0.075 0.000 1.930 331 A HA -0.089 4.230 4.320 -0.003 0.000 0.217 331 A C 1.641 179.223 177.584 -0.003 0.000 1.175 331 A CA 0.747 52.752 52.037 -0.054 0.000 0.627 331 A CB -0.800 18.126 19.000 -0.124 0.000 0.815 331 A HN 0.355 nan 8.150 nan 0.000 0.443 332 F N 0.679 120.406 119.950 -0.372 0.000 2.802 332 F HA 0.093 4.618 4.527 -0.002 0.000 0.300 332 F C 1.760 177.498 175.800 -0.104 0.000 1.168 332 F CA 0.313 58.144 58.000 -0.283 0.000 1.433 332 F CB -0.088 38.387 39.000 -0.875 0.000 1.115 332 F HN 0.117 nan 8.300 nan 0.000 0.582 333 R N -0.560 119.890 120.500 -0.083 0.000 2.325 333 R HA -0.106 4.232 4.340 -0.003 0.000 0.214 333 R C 1.607 177.856 176.300 -0.086 0.000 0.961 333 R CA 0.420 56.337 56.100 -0.305 0.000 1.086 333 R CB -0.682 29.514 30.300 -0.172 0.000 1.037 333 R HN 0.575 nan 8.270 nan 0.000 0.493 334 Y N -1.376 118.821 120.300 -0.172 0.000 2.274 334 Y HA -0.011 4.537 4.550 -0.003 0.000 0.290 334 Y C 1.974 177.777 175.900 -0.160 0.000 1.145 334 Y CA 1.074 59.066 58.100 -0.180 0.000 1.203 334 Y CB -0.754 37.548 38.460 -0.263 0.000 0.984 334 Y HN -0.072 nan 8.280 nan 0.000 0.533 335 G N -0.281 107.765 108.800 -1.257 0.000 2.498 335 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.219 335 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.219 335 G C 1.038 175.738 174.900 -0.333 0.000 1.119 335 G CA 0.914 45.405 45.100 -1.015 0.000 0.766 335 G HN 0.724 nan 8.290 nan 0.000 0.552 336 H N 0.099 119.092 119.070 -0.129 0.000 2.489 336 H HA -0.074 4.480 4.556 -0.003 0.000 0.293 336 H C 2.834 178.195 175.328 0.054 0.000 1.066 336 H CA 1.228 57.279 56.048 0.005 0.000 1.305 336 H CB 0.212 30.019 29.762 0.075 0.000 1.386 336 H HN 0.502 nan 8.280 nan 0.000 0.551 337 T N -1.074 113.568 114.554 0.146 0.000 3.055 337 T HA -0.015 4.333 4.350 -0.003 0.000 0.265 337 T C 1.677 176.399 174.700 0.036 0.000 1.111 337 T CA 0.426 62.581 62.100 0.093 0.000 1.118 337 T CB -0.164 68.726 68.868 0.037 0.000 0.909 337 T HN 0.272 nan 8.240 nan 0.000 0.501 338 L N 0.105 121.318 121.223 -0.017 0.000 2.558 338 L HA 0.419 4.757 4.340 -0.003 0.000 0.225 338 L C 0.759 177.647 176.870 0.029 0.000 1.128 338 L CA -0.098 54.735 54.840 -0.013 0.000 0.868 338 L CB -0.296 41.718 42.059 -0.074 0.000 1.006 338 L HN 0.245 nan 8.230 nan 0.000 0.454 339 I N 0.925 121.524 120.570 0.048 0.000 2.533 339 I HA -0.016 4.152 4.170 -0.003 0.000 0.284 339 I C 0.497 176.663 176.117 0.081 0.000 1.109 339 I CA 0.093 61.434 61.300 0.069 0.000 1.412 339 I CB 0.399 38.443 38.000 0.073 0.000 1.396 339 I HN 0.162 nan 8.210 nan 0.000 0.543 340 Q N 8.614 128.485 119.800 0.118 0.000 2.299 340 Q HA 0.206 4.544 4.340 -0.003 0.000 0.246 340 Q C -1.548 174.502 176.000 0.085 0.000 0.935 340 Q CA -1.571 54.338 55.803 0.177 0.000 0.887 340 Q CB 1.143 30.096 28.738 0.360 0.000 1.223 340 Q HN 0.412 nan 8.270 nan 0.000 0.439 341 P HA 0.004 nan 4.420 nan 0.000 0.242 341 P C -0.482 176.418 177.300 -0.667 0.000 1.197 341 P CA 0.841 63.736 63.100 -0.341 0.000 0.765 341 P CB 0.270 31.694 31.700 -0.461 0.000 0.936 342 F N -0.827 119.064 119.950 -0.099 0.000 2.577 342 F HA 0.486 5.011 4.527 -0.003 0.000 0.318 342 F C 0.617 176.209 175.800 -0.346 0.000 1.065 342 F CA -1.437 56.347 58.000 -0.360 0.000 0.929 342 F CB 1.584 40.133 39.000 -0.750 0.000 1.237 342 F HN -0.350 nan 8.300 nan 0.000 0.468 343 M N 3.068 122.567 119.600 -0.169 0.000 2.113 343 M HA 0.477 4.955 4.480 -0.003 0.000 0.352 343 M C -1.834 174.339 176.300 -0.212 0.000 1.170 343 M CA -0.335 54.905 55.300 -0.101 0.000 1.053 343 M CB 0.458 32.995 32.600 -0.106 0.000 1.601 343 M HN 0.498 nan 8.290 nan 0.000 0.459 344 F N 4.620 124.583 119.950 0.021 0.000 2.415 344 F HA 0.526 5.051 4.527 -0.003 0.000 0.348 344 F C 0.084 175.861 175.800 -0.039 0.000 1.119 344 F CA -0.441 57.555 58.000 -0.006 0.000 1.069 344 F CB 1.062 40.068 39.000 0.010 0.000 1.124 344 F HN 0.473 nan 8.300 nan 0.000 0.472 345 R N 4.310 124.851 120.500 0.068 0.000 2.561 345 R HA 0.757 5.095 4.340 -0.003 0.000 0.297 345 R C -1.483 174.790 176.300 -0.046 0.000 0.969 345 R CA -0.879 55.213 56.100 -0.013 0.000 0.879 345 R CB 2.171 32.435 30.300 -0.059 0.000 1.178 345 R HN 0.610 nan 8.270 nan 0.000 0.445 346 L N 2.003 123.158 121.223 -0.115 0.000 2.370 346 L HA 0.402 4.740 4.340 -0.003 0.000 0.266 346 L C -0.214 176.498 176.870 -0.262 0.000 1.002 346 L CA -1.171 53.555 54.840 -0.191 0.000 0.818 346 L CB 2.035 43.936 42.059 -0.263 0.000 1.325 346 L HN 0.650 nan 8.230 nan 0.000 0.418 347 D N 0.138 120.401 120.400 -0.228 0.000 2.414 347 D HA -0.001 4.637 4.640 -0.003 0.000 0.259 347 D C 0.870 176.991 176.300 -0.299 0.000 1.269 347 D CA -0.450 53.425 54.000 -0.209 0.000 1.028 347 D CB 0.244 40.967 40.800 -0.129 0.000 1.093 347 D HN 0.576 nan 8.370 nan 0.000 0.545 348 N N -0.211 118.369 118.700 -0.200 0.000 2.443 348 N HA -0.238 4.500 4.740 -0.003 0.000 0.184 348 N C 0.930 176.369 175.510 -0.118 0.000 1.037 348 N CA 0.952 53.898 53.050 -0.173 0.000 0.896 348 N CB -0.570 37.868 38.487 -0.083 0.000 0.959 348 N HN 0.681 nan 8.380 nan 0.000 0.442 349 R N -2.084 118.351 120.500 -0.109 0.000 2.466 349 R HA 0.172 4.510 4.340 -0.003 0.000 0.279 349 R C -0.536 175.693 176.300 -0.120 0.000 0.976 349 R CA -0.677 55.404 56.100 -0.032 0.000 1.081 349 R CB -0.817 29.486 30.300 0.006 0.000 1.215 349 R HN -0.080 nan 8.270 nan 0.000 0.546 350 Y N 0.612 120.652 120.300 -0.432 0.000 3.929 350 Y HA -0.258 4.290 4.550 -0.003 0.000 0.225 350 Y C -0.426 175.249 175.900 -0.376 0.000 1.200 350 Y CA 0.731 58.465 58.100 -0.610 0.000 1.791 350 Y CB -1.459 36.127 38.460 -1.456 0.000 1.561 350 Y HN 0.401 nan 8.280 nan 0.000 0.657 351 Q N -0.070 119.642 119.800 -0.147 0.000 2.266 351 Q HA 0.441 4.779 4.340 -0.003 0.000 0.261 351 Q C -2.320 173.634 176.000 -0.076 0.000 0.985 351 Q CA -2.419 53.338 55.803 -0.076 0.000 0.873 351 Q CB 1.166 29.877 28.738 -0.046 0.000 1.306 351 Q HN -0.077 nan 8.270 nan 0.000 0.447 352 P HA -0.060 nan 4.420 nan 0.000 0.255 352 P C -0.316 176.954 177.300 -0.049 0.000 1.173 352 P CA 0.654 63.734 63.100 -0.034 0.000 0.780 352 P CB 0.139 31.827 31.700 -0.020 0.000 0.758 353 M N 3.976 123.540 119.600 -0.060 0.000 2.184 353 M HA 0.069 4.547 4.480 -0.003 0.000 0.351 353 M C 0.434 176.705 176.300 -0.050 0.000 1.395 353 M CA 0.087 55.350 55.300 -0.062 0.000 1.117 353 M CB 0.358 32.912 32.600 -0.076 0.000 1.708 353 M HN 0.226 nan 8.290 nan 0.000 0.468 354 E N 5.670 125.847 120.200 -0.039 0.000 2.318 354 E HA 0.296 4.644 4.350 -0.003 0.000 0.265 354 E C -1.719 174.868 176.600 -0.022 0.000 1.069 354 E CA -1.510 54.872 56.400 -0.030 0.000 0.893 354 E CB 0.457 30.143 29.700 -0.023 0.000 1.076 354 E HN 0.542 nan 8.360 nan 0.000 0.414 355 P HA 0.166 nan 4.420 nan 0.000 0.261 355 P C -0.403 176.884 177.300 -0.022 0.000 1.268 355 P CA 0.172 63.264 63.100 -0.013 0.000 0.833 355 P CB 0.513 32.213 31.700 0.000 0.000 1.231 356 N N 1.211 119.893 118.700 -0.030 0.000 2.904 356 N HA 0.168 4.906 4.740 -0.003 0.000 0.257 356 N C -1.967 173.498 175.510 -0.075 0.000 1.363 356 N CA -1.389 51.633 53.050 -0.046 0.000 0.856 356 N CB 1.411 39.879 38.487 -0.032 0.000 1.166 356 N HN 0.137 nan 8.380 nan 0.000 0.499 357 P HA 0.055 nan 4.420 nan 0.000 0.220 357 P C 0.000 177.190 177.300 -0.185 0.000 1.154 357 P CA 0.575 63.616 63.100 -0.098 0.000 0.830 357 P CB 0.910 32.567 31.700 -0.072 0.000 0.803 358 R N 0.374 120.723 120.500 -0.251 0.000 2.396 358 R HA 0.399 4.737 4.340 -0.003 0.000 0.292 358 R C -0.985 175.220 176.300 -0.158 0.000 1.240 358 R CA -0.394 55.442 56.100 -0.440 0.000 1.270 358 R CB 0.912 30.776 30.300 -0.726 0.000 1.108 358 R HN -0.095 nan 8.270 nan 0.000 0.573 359 V N 4.258 124.117 119.914 -0.091 0.000 2.406 359 V HA 0.273 4.391 4.120 -0.003 0.000 0.272 359 V C -1.986 174.130 176.094 0.038 0.000 1.043 359 V CA -2.431 59.862 62.300 -0.012 0.000 0.915 359 V CB 1.245 33.017 31.823 -0.086 0.000 0.988 359 V HN 0.477 nan 8.190 nan 0.000 0.466 360 P HA 0.016 nan 4.420 nan 0.000 0.264 360 P C 0.672 177.804 177.300 -0.280 0.000 1.183 360 P CA -0.004 62.979 63.100 -0.194 0.000 0.763 360 P CB 0.630 32.255 31.700 -0.125 0.000 0.807 361 L N 3.770 124.749 121.223 -0.408 0.000 2.275 361 L HA -0.158 4.180 4.340 -0.003 0.000 0.215 361 L C 2.012 178.346 176.870 -0.893 0.000 1.119 361 L CA 1.846 56.343 54.840 -0.570 0.000 0.790 361 L CB -0.856 40.918 42.059 -0.474 0.000 0.919 361 L HN 0.364 nan 8.230 nan 0.000 0.443 362 S N -1.520 113.911 115.700 -0.447 0.000 2.507 362 S HA -0.113 4.355 4.470 -0.003 0.000 0.235 362 S C 1.773 176.327 174.600 -0.075 0.000 0.988 362 S CA 0.581 58.683 58.200 -0.163 0.000 0.944 362 S CB -0.318 62.890 63.200 0.013 0.000 0.762 362 S HN 0.466 nan 8.310 nan 0.000 0.526 363 R N 0.371 120.776 120.500 -0.159 0.000 2.577 363 R HA 0.299 4.637 4.340 -0.003 0.000 0.344 363 R C 1.090 177.363 176.300 -0.044 0.000 1.037 363 R CA 0.414 56.505 56.100 -0.015 0.000 1.102 363 R CB 1.102 31.420 30.300 0.029 0.000 1.313 363 R HN 0.473 nan 8.270 nan 0.000 0.561 364 V N -3.468 116.312 119.914 -0.223 0.000 3.604 364 V HA 0.375 4.493 4.120 -0.003 0.000 0.277 364 V C 0.467 176.513 176.094 -0.080 0.000 1.399 364 V CA -0.171 62.013 62.300 -0.193 0.000 1.034 364 V CB -0.221 31.446 31.823 -0.260 0.000 0.824 364 V HN -0.059 nan 8.190 nan 0.000 0.439 365 F N 1.906 121.914 119.950 0.097 0.000 2.590 365 F HA 0.355 4.880 4.527 -0.003 0.000 0.389 365 F C 1.055 176.983 175.800 0.214 0.000 1.049 365 F CA 0.391 58.471 58.000 0.133 0.000 1.199 365 F CB -0.245 38.987 39.000 0.387 0.000 1.058 365 F HN 0.117 nan 8.300 nan 0.000 0.556 366 F N 0.567 120.688 119.950 0.285 0.000 2.935 366 F HA -0.322 4.203 4.527 -0.003 0.000 0.317 366 F C 1.298 177.191 175.800 0.154 0.000 0.699 366 F CA 0.325 58.415 58.000 0.151 0.000 1.127 366 F CB -1.838 37.199 39.000 0.061 0.000 1.491 366 F HN 0.514 nan 8.300 nan 0.000 0.337 367 A N 0.780 123.753 122.820 0.255 0.000 3.026 367 A HA 0.449 4.767 4.320 -0.003 0.000 0.272 367 A C 1.461 179.042 177.584 -0.005 0.000 1.782 367 A CA 0.438 52.572 52.037 0.161 0.000 1.451 367 A CB -0.499 18.492 19.000 -0.015 0.000 1.081 367 A HN 0.531 nan 8.150 nan 0.000 0.611 368 S N 1.334 117.142 115.700 0.180 0.000 2.481 368 S HA -0.140 4.329 4.470 -0.003 0.000 0.231 368 S C 1.610 176.307 174.600 0.162 0.000 0.996 368 S CA 0.725 59.057 58.200 0.221 0.000 0.942 368 S CB -0.557 62.727 63.200 0.140 0.000 0.768 368 S HN 0.994 nan 8.310 nan 0.000 0.520 369 W N 2.357 123.681 121.300 0.041 0.000 2.425 369 W HA 0.098 4.756 4.660 -0.003 0.000 0.277 369 W C 1.538 178.059 176.519 0.003 0.000 1.231 369 W CA 0.352 57.687 57.345 -0.017 0.000 1.248 369 W CB -0.780 28.651 29.460 -0.049 0.000 1.117 369 W HN 0.282 nan 8.180 nan 0.000 0.568 370 R N 0.861 120.866 120.500 -0.826 0.000 2.148 370 R HA -0.062 4.276 4.340 -0.003 0.000 0.227 370 R C 2.248 178.370 176.300 -0.297 0.000 1.103 370 R CA 1.509 57.137 56.100 -0.788 0.000 0.983 370 R CB -0.332 29.451 30.300 -0.862 0.000 0.874 370 R HN 0.143 nan 8.270 nan 0.000 0.451 371 V N -0.030 119.804 119.914 -0.133 0.000 2.379 371 V HA -0.129 3.989 4.120 -0.003 0.000 0.243 371 V C 2.239 178.342 176.094 0.015 0.000 1.035 371 V CA 1.193 63.474 62.300 -0.031 0.000 1.035 371 V CB -0.115 31.731 31.823 0.039 0.000 0.673 371 V HN 0.049 nan 8.190 nan 0.000 0.457 372 V N -0.262 119.689 119.914 0.062 0.000 2.379 372 V HA -0.120 3.998 4.120 -0.003 0.000 0.245 372 V C 2.043 178.107 176.094 -0.051 0.000 1.044 372 V CA 1.867 64.164 62.300 -0.005 0.000 1.036 372 V CB -0.325 31.426 31.823 -0.120 0.000 0.664 372 V HN 0.417 nan 8.190 nan 0.000 0.453 373 L N -1.283 119.938 121.223 -0.002 0.000 2.537 373 L HA 0.230 4.568 4.340 -0.003 0.000 0.224 373 L C 1.357 178.264 176.870 0.062 0.000 1.065 373 L CA 0.430 55.303 54.840 0.054 0.000 0.860 373 L CB 0.104 42.255 42.059 0.154 0.000 1.086 373 L HN 0.200 nan 8.230 nan 0.000 0.482 374 E N 0.557 120.758 120.200 0.001 0.000 2.434 374 E HA 0.297 4.645 4.350 -0.003 0.000 0.243 374 E C 0.738 177.307 176.600 -0.051 0.000 1.250 374 E CA 0.358 56.738 56.400 -0.034 0.000 1.568 374 E CB 0.365 29.984 29.700 -0.135 0.000 1.435 374 E HN 0.428 nan 8.360 nan 0.000 0.432 375 G N 0.157 108.943 108.800 -0.023 0.000 3.405 375 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.246 375 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.246 375 G C 0.473 175.358 174.900 -0.024 0.000 1.852 375 G CA -0.350 44.734 45.100 -0.028 0.000 1.510 375 G HN 0.751 nan 8.290 nan 0.000 0.570 376 G N -1.071 107.703 108.800 -0.044 0.000 2.367 376 G HA2 0.519 4.477 3.960 -0.003 0.000 0.272 376 G HA3 0.519 4.477 3.960 -0.003 0.000 0.272 376 G C 0.784 175.648 174.900 -0.060 0.000 1.271 376 G CA 0.426 45.502 45.100 -0.040 0.000 0.893 376 G HN 1.707 nan 8.290 nan 0.000 0.485 377 I N -1.799 118.734 120.570 -0.061 0.000 2.876 377 I HA 0.254 4.422 4.170 -0.003 0.000 0.264 377 I C 1.508 177.589 176.117 -0.060 0.000 1.204 377 I CA 1.441 62.701 61.300 -0.067 0.000 1.485 377 I CB -0.120 37.836 38.000 -0.075 0.000 1.103 377 I HN 0.214 nan 8.210 nan 0.000 0.446 378 D N 2.669 123.032 120.400 -0.062 0.000 2.104 378 D HA -0.097 4.542 4.640 -0.003 0.000 0.194 378 D C -0.409 175.828 176.300 -0.106 0.000 0.994 378 D CA 1.719 55.675 54.000 -0.073 0.000 0.830 378 D CB -1.664 39.094 40.800 -0.071 0.000 0.959 378 D HN 0.356 nan 8.370 nan 0.000 0.452 379 P HA -0.020 nan 4.420 nan 0.000 0.219 379 P C 1.426 178.669 177.300 -0.096 0.000 1.150 379 P CA 0.803 63.826 63.100 -0.129 0.000 0.814 379 P CB 0.056 31.692 31.700 -0.106 0.000 0.787 380 I N -1.434 119.096 120.570 -0.067 0.000 2.286 380 I HA -0.180 3.988 4.170 -0.003 0.000 0.245 380 I C 2.263 178.376 176.117 -0.006 0.000 1.104 380 I CA 1.200 62.481 61.300 -0.032 0.000 1.397 380 I CB -0.622 37.355 38.000 -0.039 0.000 1.072 380 I HN -0.125 nan 8.210 nan 0.000 0.417 381 L N 0.213 121.425 121.223 -0.019 0.000 2.093 381 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 381 L C 2.746 179.639 176.870 0.039 0.000 1.085 381 L CA 1.190 56.037 54.840 0.012 0.000 0.755 381 L CB -0.461 41.599 42.059 0.002 0.000 0.904 381 L HN 0.157 nan 8.230 nan 0.000 0.435 382 R N -0.290 120.186 120.500 -0.040 0.000 2.115 382 R HA -0.096 4.242 4.340 -0.003 0.000 0.230 382 R C 2.326 178.640 176.300 0.024 0.000 1.111 382 R CA 1.140 57.179 56.100 -0.100 0.000 0.976 382 R CB -0.536 29.423 30.300 -0.568 0.000 0.870 382 R HN 0.423 nan 8.270 nan 0.000 0.445 383 G N 1.151 109.957 108.800 0.011 0.000 2.404 383 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.215 383 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.215 383 G C 1.418 176.384 174.900 0.111 0.000 1.174 383 G CA 0.349 45.500 45.100 0.084 0.000 0.780 383 G HN 0.132 nan 8.290 nan 0.000 0.537 384 L N -0.193 121.097 121.223 0.112 0.000 2.131 384 L HA -0.032 4.306 4.340 -0.003 0.000 0.210 384 L C 3.020 179.972 176.870 0.136 0.000 1.092 384 L CA 0.891 55.800 54.840 0.114 0.000 0.759 384 L CB -0.257 41.865 42.059 0.104 0.000 0.903 384 L HN 0.242 nan 8.230 nan 0.000 0.435 385 M N -1.223 118.497 119.600 0.199 0.000 2.287 385 M HA -0.023 4.455 4.480 -0.003 0.000 0.266 385 M C 1.864 178.403 176.300 0.399 0.000 1.079 385 M CA 1.370 56.836 55.300 0.276 0.000 1.146 385 M CB -0.089 32.754 32.600 0.406 0.000 1.374 385 M HN 0.246 nan 8.290 nan 0.000 0.435 386 A N -0.406 122.650 122.820 0.394 0.000 2.465 386 A HA 0.232 4.550 4.320 -0.003 0.000 0.255 386 A C 0.229 177.874 177.584 0.102 0.000 1.274 386 A CA -0.034 52.200 52.037 0.329 0.000 0.920 386 A CB -0.062 19.075 19.000 0.229 0.000 1.033 386 A HN 0.237 nan 8.150 nan 0.000 0.516 387 T N 2.384 116.941 114.554 0.005 0.000 2.792 387 T HA 0.516 4.864 4.350 -0.003 0.000 0.280 387 T C -2.933 171.689 174.700 -0.130 0.000 0.990 387 T CA -1.095 60.882 62.100 -0.206 0.000 0.960 387 T CB 1.674 70.216 68.868 -0.543 0.000 0.939 387 T HN 0.024 nan 8.240 nan 0.000 0.439 388 P HA 0.374 nan 4.420 nan 0.000 0.268 388 P C -0.514 176.755 177.300 -0.051 0.000 1.205 388 P CA -0.393 62.675 63.100 -0.053 0.000 0.771 388 P CB 0.363 32.038 31.700 -0.042 0.000 0.858 389 A N 2.898 125.721 122.820 0.005 0.000 2.327 389 A HA 0.210 4.528 4.320 -0.003 0.000 0.255 389 A C 0.382 177.985 177.584 0.032 0.000 1.099 389 A CA -0.340 51.713 52.037 0.028 0.000 0.801 389 A CB 0.009 19.036 19.000 0.044 0.000 1.062 389 A HN 0.540 nan 8.150 nan 0.000 0.496 390 K N 0.226 120.655 120.400 0.048 0.000 2.298 390 K HA 0.328 4.646 4.320 -0.003 0.000 0.280 390 K C -0.807 175.815 176.600 0.037 0.000 1.032 390 K CA -0.389 55.928 56.287 0.051 0.000 0.958 390 K CB 0.343 32.881 32.500 0.063 0.000 0.978 390 K HN 0.517 nan 8.250 nan 0.000 0.472 391 L N 4.278 125.521 121.223 0.034 0.000 2.349 391 L HA 0.193 4.531 4.340 -0.003 0.000 0.275 391 L C -0.288 176.596 176.870 0.023 0.000 1.115 391 L CA -0.088 54.767 54.840 0.026 0.000 0.820 391 L CB 0.841 42.913 42.059 0.022 0.000 1.135 391 L HN 0.631 nan 8.230 nan 0.000 0.445 392 N N 5.057 123.768 118.700 0.017 0.000 2.420 392 N HA 0.226 4.964 4.740 -0.003 0.000 0.262 392 N C -1.019 174.490 175.510 -0.002 0.000 1.144 392 N CA 0.142 53.196 53.050 0.006 0.000 0.952 392 N CB 0.215 38.703 38.487 0.001 0.000 1.081 392 N HN 0.584 nan 8.380 nan 0.000 0.480 393 R N 2.578 123.077 120.500 -0.001 0.000 2.807 393 R HA 0.215 4.553 4.340 -0.003 0.000 0.276 393 R C 0.759 177.051 176.300 -0.012 0.000 0.979 393 R CA -0.700 55.398 56.100 -0.004 0.000 0.928 393 R CB 1.457 31.760 30.300 0.006 0.000 1.191 393 R HN 0.546 nan 8.270 nan 0.000 0.471 394 Q N 0.890 120.680 119.800 -0.016 0.000 2.291 394 Q HA -0.130 4.208 4.340 -0.003 0.000 0.205 394 Q C 0.872 176.866 176.000 -0.011 0.000 0.970 394 Q CA 1.283 57.072 55.803 -0.023 0.000 0.876 394 Q CB 0.088 28.812 28.738 -0.024 0.000 0.935 394 Q HN 0.488 nan 8.270 nan 0.000 0.455 395 N N -0.833 117.866 118.700 -0.001 0.000 2.187 395 N HA -0.025 4.713 4.740 -0.003 0.000 0.212 395 N C -0.392 175.127 175.510 0.014 0.000 1.152 395 N CA 0.059 53.113 53.050 0.007 0.000 0.872 395 N CB 0.614 39.106 38.487 0.007 0.000 1.025 395 N HN 0.099 nan 8.380 nan 0.000 0.514 396 Q N 0.634 120.443 119.800 0.015 0.000 3.300 396 Q HA 0.384 4.722 4.340 -0.003 0.000 0.271 396 Q C 0.270 176.287 176.000 0.029 0.000 0.926 396 Q CA -0.163 55.655 55.803 0.025 0.000 0.788 396 Q CB 0.940 29.694 28.738 0.026 0.000 1.385 396 Q HN 0.151 nan 8.270 nan 0.000 0.424 397 I N 0.236 120.828 120.570 0.037 0.000 2.188 397 I HA 0.030 4.198 4.170 -0.003 0.000 0.237 397 I C 0.868 177.040 176.117 0.092 0.000 1.073 397 I CA 0.773 62.100 61.300 0.044 0.000 1.359 397 I CB 0.313 38.340 38.000 0.045 0.000 1.083 397 I HN 0.329 nan 8.210 nan 0.000 0.412 398 A N 0.072 122.962 122.820 0.117 0.000 2.486 398 A HA 0.600 4.918 4.320 -0.003 0.000 0.300 398 A C -0.638 176.985 177.584 0.066 0.000 1.048 398 A CA -0.633 51.475 52.037 0.118 0.000 0.696 398 A CB 1.116 20.230 19.000 0.188 0.000 1.278 398 A HN 0.040 nan 8.150 nan 0.000 0.405 399 V N -0.003 119.936 119.914 0.042 0.000 2.811 399 V HA 0.275 4.393 4.120 -0.003 0.000 0.302 399 V C 0.503 176.591 176.094 -0.010 0.000 1.063 399 V CA 0.240 62.547 62.300 0.010 0.000 1.088 399 V CB 0.537 32.355 31.823 -0.008 0.000 0.982 399 V HN 0.782 nan 8.190 nan 0.000 0.485 400 D N 1.078 121.464 120.400 -0.023 0.000 2.350 400 D HA -0.048 4.590 4.640 -0.003 0.000 0.216 400 D C 1.870 178.144 176.300 -0.043 0.000 0.968 400 D CA 0.797 54.779 54.000 -0.030 0.000 0.894 400 D CB 0.097 40.881 40.800 -0.026 0.000 0.909 400 D HN 0.718 nan 8.370 nan 0.000 0.520 401 E N -0.074 120.090 120.200 -0.060 0.000 2.204 401 E HA -0.086 4.262 4.350 -0.003 0.000 0.194 401 E C 2.116 178.739 176.600 0.037 0.000 0.989 401 E CA 0.614 56.984 56.400 -0.050 0.000 0.824 401 E CB 0.138 29.756 29.700 -0.136 0.000 0.756 401 E HN 0.565 nan 8.360 nan 0.000 0.477 402 I N -3.183 117.382 120.570 -0.007 0.000 4.035 402 I HA 0.204 4.372 4.170 -0.003 0.000 0.321 402 I C 2.272 178.300 176.117 -0.149 0.000 1.289 402 I CA -0.026 61.220 61.300 -0.091 0.000 1.236 402 I CB 0.126 38.046 38.000 -0.134 0.000 1.076 402 I HN -0.189 nan 8.210 nan 0.000 0.418 403 R N 1.006 121.454 120.500 -0.087 0.000 2.173 403 R HA 0.085 4.423 4.340 -0.003 0.000 0.208 403 R C 1.472 177.730 176.300 -0.070 0.000 1.035 403 R CA 0.836 56.888 56.100 -0.080 0.000 1.004 403 R CB 0.374 30.652 30.300 -0.037 0.000 0.917 403 R HN 0.377 nan 8.270 nan 0.000 0.462 404 E N -0.859 119.309 120.200 -0.054 0.000 2.441 404 E HA 0.102 4.451 4.350 -0.003 0.000 0.212 404 E C 0.516 177.101 176.600 -0.026 0.000 0.840 404 E CA 0.229 56.606 56.400 -0.037 0.000 1.143 404 E CB 0.884 30.569 29.700 -0.025 0.000 1.153 404 E HN 0.112 nan 8.360 nan 0.000 0.539 405 R N 0.808 121.299 120.500 -0.014 0.000 2.659 405 R HA 0.257 4.595 4.340 -0.003 0.000 0.418 405 R C -0.183 176.164 176.300 0.078 0.000 1.076 405 R CA -0.286 55.835 56.100 0.035 0.000 1.093 405 R CB 0.594 30.922 30.300 0.047 0.000 1.400 405 R HN -0.100 nan 8.270 nan 0.000 0.583 406 L N 1.329 122.494 121.223 -0.097 0.000 2.477 406 L HA 0.128 4.466 4.340 -0.003 0.000 0.272 406 L C 0.008 176.671 176.870 -0.344 0.000 1.157 406 L CA 0.915 55.479 54.840 -0.459 0.000 0.889 406 L CB -0.394 41.225 42.059 -0.732 0.000 1.158 406 L HN 0.426 nan 8.230 nan 0.000 0.473 407 F N 2.392 122.260 119.950 -0.137 0.000 3.090 407 F HA -0.334 4.191 4.527 -0.003 0.000 0.282 407 F C 1.623 177.502 175.800 0.132 0.000 0.923 407 F CA 0.954 59.004 58.000 0.083 0.000 0.977 407 F CB -1.254 37.769 39.000 0.039 0.000 0.954 407 F HN 0.729 nan 8.300 nan 0.000 0.695 408 E N 0.616 120.995 120.200 0.299 0.000 2.160 408 E HA -0.244 4.104 4.350 -0.003 0.000 0.195 408 E C 1.914 178.616 176.600 0.172 0.000 0.991 408 E CA 1.714 58.226 56.400 0.186 0.000 0.810 408 E CB 0.024 29.811 29.700 0.145 0.000 0.742 408 E HN 0.722 nan 8.360 nan 0.000 0.466 409 Q N -0.410 119.522 119.800 0.219 0.000 2.187 409 Q HA -0.076 4.262 4.340 -0.003 0.000 0.199 409 Q C 2.172 178.244 176.000 0.120 0.000 0.957 409 Q CA 1.363 57.264 55.803 0.162 0.000 0.857 409 Q CB 0.488 29.341 28.738 0.191 0.000 0.929 409 Q HN 0.341 nan 8.270 nan 0.000 0.453 410 V N -2.237 117.759 119.914 0.137 0.000 3.647 410 V HA 0.247 4.365 4.120 -0.003 0.000 0.279 410 V C 0.486 176.578 176.094 -0.002 0.000 1.314 410 V CA 0.015 62.330 62.300 0.024 0.000 1.125 410 V CB -0.473 31.295 31.823 -0.093 0.000 0.907 410 V HN 0.182 nan 8.190 nan 0.000 0.434 411 M N -0.459 119.174 119.600 0.055 0.000 2.843 411 M HA 0.529 5.007 4.480 -0.003 0.000 0.273 411 M C 0.942 177.273 176.300 0.051 0.000 1.286 411 M CA -0.703 54.624 55.300 0.044 0.000 0.807 411 M CB 1.544 34.181 32.600 0.062 0.000 1.684 411 M HN -0.047 nan 8.290 nan 0.000 0.458 412 R N 0.551 121.075 120.500 0.040 0.000 2.120 412 R HA 0.257 4.595 4.340 -0.003 0.000 0.234 412 R C 0.228 176.548 176.300 0.034 0.000 1.123 412 R CA 1.307 57.425 56.100 0.031 0.000 0.975 412 R CB -0.095 30.219 30.300 0.022 0.000 0.866 412 R HN 0.714 nan 8.270 nan 0.000 0.446 413 I N -0.130 120.467 120.570 0.044 0.000 2.827 413 I HA 0.389 4.557 4.170 -0.003 0.000 0.298 413 I C -0.818 175.330 176.117 0.050 0.000 1.235 413 I CA -1.163 60.160 61.300 0.038 0.000 1.021 413 I CB 2.234 40.247 38.000 0.021 0.000 1.259 413 I HN 0.186 nan 8.210 nan 0.000 0.427 414 G N 6.554 115.376 108.800 0.038 0.000 2.378 414 G HA2 0.439 4.397 3.960 -0.003 0.000 0.255 414 G HA3 0.439 4.397 3.960 -0.003 0.000 0.255 414 G C -0.485 174.409 174.900 -0.010 0.000 1.270 414 G CA -0.374 44.742 45.100 0.028 0.000 0.876 414 G HN 0.524 nan 8.290 nan 0.000 0.521 415 L N 1.448 122.643 121.223 -0.048 0.000 2.439 415 L HA 0.339 4.677 4.340 -0.003 0.000 0.259 415 L C 0.128 176.918 176.870 -0.132 0.000 1.129 415 L CA -0.787 54.004 54.840 -0.081 0.000 0.803 415 L CB 1.176 43.179 42.059 -0.094 0.000 1.161 415 L HN 0.369 nan 8.230 nan 0.000 0.462 416 D N 1.328 121.654 120.400 -0.122 0.000 2.477 416 D HA 0.128 4.766 4.640 -0.003 0.000 0.239 416 D C 0.537 176.722 176.300 -0.191 0.000 1.102 416 D CA -0.473 53.443 54.000 -0.140 0.000 0.901 416 D CB 1.408 42.147 40.800 -0.101 0.000 1.026 416 D HN 0.341 nan 8.370 nan 0.000 0.515 417 L N 6.354 127.414 121.223 -0.272 0.000 1.989 417 L HA -0.008 4.330 4.340 -0.003 0.000 0.211 417 L C -1.049 175.576 176.870 -0.409 0.000 1.071 417 L CA 2.064 56.685 54.840 -0.366 0.000 0.749 417 L CB -1.104 40.648 42.059 -0.513 0.000 0.890 417 L HN 0.293 nan 8.230 nan 0.000 0.431 418 P HA -0.163 nan 4.420 nan 0.000 0.216 418 P C 1.489 178.540 177.300 -0.416 0.000 1.150 418 P CA 2.097 64.844 63.100 -0.590 0.000 0.837 418 P CB -0.209 31.370 31.700 -0.201 0.000 0.786 419 A N -0.893 121.795 122.820 -0.220 0.000 1.929 419 A HA -0.116 4.202 4.320 -0.003 0.000 0.216 419 A C 2.207 179.698 177.584 -0.154 0.000 1.176 419 A CA 1.168 53.116 52.037 -0.148 0.000 0.628 419 A CB -1.580 17.351 19.000 -0.114 0.000 0.816 419 A HN 0.104 nan 8.150 nan 0.000 0.444 420 L N -0.105 121.031 121.223 -0.146 0.000 2.083 420 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 420 L C 2.251 179.097 176.870 -0.039 0.000 1.083 420 L CA 1.181 56.004 54.840 -0.029 0.000 0.752 420 L CB -0.634 41.420 42.059 -0.009 0.000 0.899 420 L HN 0.367 nan 8.230 nan 0.000 0.433 421 N N -0.065 118.495 118.700 -0.234 0.000 2.104 421 N HA -0.186 4.552 4.740 -0.003 0.000 0.190 421 N C 1.840 177.271 175.510 -0.133 0.000 1.024 421 N CA 1.541 54.414 53.050 -0.295 0.000 0.853 421 N CB -0.244 37.750 38.487 -0.822 0.000 1.008 421 N HN 0.351 nan 8.380 nan 0.000 0.424 422 M N -0.034 119.504 119.600 -0.105 0.000 2.254 422 M HA -0.093 4.385 4.480 -0.003 0.000 0.265 422 M C 2.084 178.399 176.300 0.025 0.000 1.066 422 M CA 1.024 56.347 55.300 0.038 0.000 1.123 422 M CB -0.074 32.583 32.600 0.095 0.000 1.388 422 M HN 0.035 nan 8.290 nan 0.000 0.425 423 Q N 0.536 120.292 119.800 -0.073 0.000 2.123 423 Q HA -0.148 4.190 4.340 -0.003 0.000 0.199 423 Q C 1.951 177.947 176.000 -0.008 0.000 0.966 423 Q CA 1.525 57.202 55.803 -0.211 0.000 0.845 423 Q CB -0.014 28.338 28.738 -0.642 0.000 0.907 423 Q HN 0.165 nan 8.270 nan 0.000 0.439 424 R N -0.124 120.491 120.500 0.191 0.000 2.092 424 R HA -0.069 4.269 4.340 -0.003 0.000 0.231 424 R C 2.199 178.607 176.300 0.181 0.000 1.119 424 R CA 1.783 58.096 56.100 0.354 0.000 0.970 424 R CB -0.635 29.776 30.300 0.186 0.000 0.864 424 R HN 0.432 nan 8.270 nan 0.000 0.440 425 S N -0.205 115.558 115.700 0.105 0.000 2.399 425 S HA -0.153 4.315 4.470 -0.003 0.000 0.231 425 S C 1.933 176.656 174.600 0.205 0.000 1.022 425 S CA 1.038 59.313 58.200 0.125 0.000 0.983 425 S CB -0.282 62.996 63.200 0.129 0.000 0.803 425 S HN 0.375 nan 8.310 nan 0.000 0.480 426 R N 1.137 121.764 120.500 0.211 0.000 2.075 426 R HA 0.035 4.373 4.340 -0.003 0.000 0.226 426 R C 2.223 178.651 176.300 0.214 0.000 1.114 426 R CA 1.306 57.535 56.100 0.214 0.000 0.972 426 R CB -0.569 29.877 30.300 0.242 0.000 0.869 426 R HN 0.534 nan 8.270 nan 0.000 0.437 427 D N 0.410 120.998 120.400 0.313 0.000 2.123 427 D HA -0.189 4.449 4.640 -0.003 0.000 0.196 427 D C 1.459 177.940 176.300 0.302 0.000 0.992 427 D CA 1.392 55.590 54.000 0.330 0.000 0.833 427 D CB -0.037 41.148 40.800 0.643 0.000 0.954 427 D HN 0.381 nan 8.370 nan 0.000 0.455 428 H N -1.264 117.904 119.070 0.163 0.000 2.555 428 H HA 0.177 4.731 4.556 -0.003 0.000 0.269 428 H C 1.157 176.551 175.328 0.111 0.000 0.988 428 H CA 0.297 56.422 56.048 0.128 0.000 1.178 428 H CB 0.258 30.100 29.762 0.133 0.000 1.373 428 H HN 0.322 nan 8.280 nan 0.000 0.588 429 G N 1.566 110.494 108.800 0.213 0.000 2.246 429 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.273 429 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.273 429 G C 0.069 175.074 174.900 0.176 0.000 1.055 429 G CA -0.030 45.158 45.100 0.146 0.000 0.851 429 G HN 0.253 nan 8.290 nan 0.000 0.500 430 L N 0.370 121.735 121.223 0.236 0.000 2.380 430 L HA 0.334 4.673 4.340 -0.003 0.000 0.273 430 L C -1.117 175.932 176.870 0.298 0.000 1.138 430 L CA -1.908 53.124 54.840 0.321 0.000 0.832 430 L CB 0.512 42.775 42.059 0.341 0.000 1.124 430 L HN -0.000 nan 8.230 nan 0.000 0.454 431 P HA 0.055 nan 4.420 nan 0.000 0.270 431 P C 0.127 177.562 177.300 0.226 0.000 1.227 431 P CA -0.262 62.879 63.100 0.067 0.000 0.788 431 P CB 0.450 31.937 31.700 -0.354 0.000 0.926 432 G N -0.611 108.258 108.800 0.116 0.000 2.553 432 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.278 432 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.278 432 G C 0.335 175.394 174.900 0.265 0.000 1.349 432 G CA -0.200 45.004 45.100 0.174 0.000 1.037 432 G HN 0.500 nan 8.290 nan 0.000 0.508 433 Y N 0.243 120.595 120.300 0.087 0.000 2.097 433 Y HA -0.225 4.324 4.550 -0.003 0.000 0.282 433 Y C 2.740 178.707 175.900 0.113 0.000 1.152 433 Y CA 2.576 60.737 58.100 0.101 0.000 1.136 433 Y CB -0.163 38.289 38.460 -0.013 0.000 0.975 433 Y HN 0.402 nan 8.280 nan 0.000 0.498 434 N N 0.394 119.119 118.700 0.041 0.000 2.166 434 N HA -0.171 4.567 4.740 -0.003 0.000 0.186 434 N C 1.939 177.396 175.510 -0.088 0.000 1.019 434 N CA 1.434 54.446 53.050 -0.063 0.000 0.856 434 N CB -0.745 37.761 38.487 0.032 0.000 0.993 434 N HN 0.555 nan 8.380 nan 0.000 0.426 435 A N -0.315 122.446 122.820 -0.099 0.000 1.933 435 A HA -0.103 4.216 4.320 -0.003 0.000 0.218 435 A C 1.974 179.406 177.584 -0.252 0.000 1.175 435 A CA 0.970 52.876 52.037 -0.218 0.000 0.628 435 A CB -0.974 17.817 19.000 -0.348 0.000 0.814 435 A HN 0.432 nan 8.150 nan 0.000 0.444 436 W N -0.576 120.704 121.300 -0.034 0.000 2.584 436 W HA 0.046 4.704 4.660 -0.003 0.000 0.264 436 W C 2.441 178.964 176.519 0.006 0.000 1.264 436 W CA 0.274 57.623 57.345 0.008 0.000 1.306 436 W CB 0.095 29.536 29.460 -0.032 0.000 1.110 436 W HN 0.148 nan 8.180 nan 0.000 0.606 437 R N 0.369 120.881 120.500 0.021 0.000 2.075 437 R HA -0.067 4.271 4.340 -0.003 0.000 0.232 437 R C 2.029 178.335 176.300 0.009 0.000 1.126 437 R CA 1.130 57.183 56.100 -0.079 0.000 0.963 437 R CB -0.828 29.302 30.300 -0.284 0.000 0.858 437 R HN 0.256 nan 8.270 nan 0.000 0.435 438 R N -0.064 120.440 120.500 0.007 0.000 2.092 438 R HA -0.129 4.210 4.340 -0.003 0.000 0.231 438 R C 2.190 178.526 176.300 0.060 0.000 1.119 438 R CA 1.211 57.319 56.100 0.013 0.000 0.970 438 R CB -0.337 29.955 30.300 -0.014 0.000 0.864 438 R HN 0.117 nan 8.270 nan 0.000 0.440 439 F N 0.447 120.378 119.950 -0.031 0.000 2.126 439 F HA -0.248 4.276 4.527 -0.004 0.000 0.299 439 F C 1.860 177.707 175.800 0.078 0.000 1.096 439 F CA 1.465 59.478 58.000 0.021 0.000 1.255 439 F CB -0.385 38.660 39.000 0.074 0.000 0.997 439 F HN 0.028 nan 8.300 nan 0.000 0.479 440 c N 0.838 119.478 118.600 0.066 0.000 2.562 440 c HA 0.341 4.909 4.570 -0.003 0.000 0.266 440 c C 1.842 175.916 174.090 -0.027 0.000 1.382 440 c CA 0.754 57.074 56.329 -0.015 0.000 1.742 440 c CB -1.448 41.139 42.510 0.128 0.000 1.812 440 c HN 0.908 nan 8.230 nan 0.000 0.559 441 G N 0.741 109.519 108.800 -0.036 0.000 2.160 441 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.244 441 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.244 441 G C -0.201 174.696 174.900 -0.006 0.000 1.022 441 G CA -0.062 45.020 45.100 -0.029 0.000 0.741 441 G HN 0.524 nan 8.290 nan 0.000 0.508 442 L N 0.100 121.324 121.223 0.002 0.000 2.325 442 L HA 0.519 4.857 4.340 -0.003 0.000 0.278 442 L C -1.917 174.946 176.870 -0.011 0.000 1.023 442 L CA -2.614 52.227 54.840 0.001 0.000 0.811 442 L CB 1.707 43.767 42.059 0.002 0.000 1.249 442 L HN -0.160 nan 8.230 nan 0.000 0.431 443 P HA 0.023 nan 4.420 nan 0.000 0.266 443 P C -1.426 175.874 177.300 0.001 0.000 1.195 443 P CA -0.121 62.982 63.100 0.005 0.000 0.768 443 P CB 0.378 32.089 31.700 0.018 0.000 0.838 444 Q N 3.983 123.786 119.800 0.005 0.000 2.425 444 Q HA 0.339 4.678 4.340 -0.003 0.000 0.254 444 Q C -2.152 173.878 176.000 0.050 0.000 1.032 444 Q CA -1.863 53.948 55.803 0.013 0.000 0.798 444 Q CB 0.381 29.116 28.738 -0.004 0.000 1.210 444 Q HN 0.352 nan 8.270 nan 0.000 0.491 445 P HA -0.012 nan 4.420 nan 0.000 0.268 445 P C -0.306 177.041 177.300 0.079 0.000 1.205 445 P CA 0.002 63.154 63.100 0.088 0.000 0.771 445 P CB 1.456 33.227 31.700 0.119 0.000 0.858 446 E N 0.717 120.951 120.200 0.056 0.000 2.175 446 E HA 0.030 4.378 4.350 -0.003 0.000 0.195 446 E C 0.888 177.516 176.600 0.046 0.000 0.934 446 E CA 1.016 57.445 56.400 0.049 0.000 0.870 446 E CB -0.423 29.299 29.700 0.036 0.000 0.838 446 E HN 0.590 nan 8.360 nan 0.000 0.474 447 T N -1.086 113.492 114.554 0.041 0.000 2.912 447 T HA 0.287 4.635 4.350 -0.003 0.000 0.280 447 T C 1.310 176.031 174.700 0.036 0.000 0.989 447 T CA -0.484 61.637 62.100 0.035 0.000 0.995 447 T CB 1.923 70.808 68.868 0.028 0.000 1.077 447 T HN -0.139 nan 8.240 nan 0.000 0.531 448 V N 1.210 121.142 119.914 0.031 0.000 2.427 448 V HA 0.068 4.186 4.120 -0.003 0.000 0.248 448 V C 2.394 178.502 176.094 0.023 0.000 1.051 448 V CA 2.637 64.953 62.300 0.027 0.000 1.048 448 V CB -1.256 30.581 31.823 0.024 0.000 0.666 448 V HN 1.097 nan 8.190 nan 0.000 0.456 449 G N -1.536 107.277 108.800 0.022 0.000 2.402 449 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.216 449 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.216 449 G C 1.448 176.362 174.900 0.024 0.000 1.162 449 G CA 0.848 45.960 45.100 0.020 0.000 0.777 449 G HN 0.570 nan 8.290 nan 0.000 0.539 450 Q N -0.744 119.074 119.800 0.029 0.000 2.079 450 Q HA -0.005 4.333 4.340 -0.003 0.000 0.200 450 Q C 2.478 178.504 176.000 0.045 0.000 0.974 450 Q CA 0.922 56.747 55.803 0.036 0.000 0.840 450 Q CB -0.224 28.538 28.738 0.040 0.000 0.898 450 Q HN 0.405 nan 8.270 nan 0.000 0.430 451 L N 0.341 121.591 121.223 0.045 0.000 2.083 451 L HA -0.068 4.270 4.340 -0.003 0.000 0.209 451 L C 2.047 178.931 176.870 0.023 0.000 1.083 451 L CA 2.047 56.912 54.840 0.041 0.000 0.752 451 L CB -0.857 41.216 42.059 0.022 0.000 0.899 451 L HN 0.186 nan 8.230 nan 0.000 0.433 452 G N -1.981 106.830 108.800 0.019 0.000 2.418 452 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.217 452 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.217 452 G C 1.424 176.334 174.900 0.017 0.000 1.158 452 G CA 1.178 46.285 45.100 0.013 0.000 0.771 452 G HN 0.433 nan 8.290 nan 0.000 0.545 453 T N 0.877 115.444 114.554 0.023 0.000 2.777 453 T HA -0.092 4.256 4.350 -0.003 0.000 0.266 453 T C 2.519 177.237 174.700 0.030 0.000 1.040 453 T CA 1.178 63.293 62.100 0.024 0.000 1.141 453 T CB -0.250 68.633 68.868 0.025 0.000 0.868 453 T HN 0.066 nan 8.240 nan 0.000 0.444 454 V N 1.386 121.326 119.914 0.044 0.000 2.358 454 V HA -0.043 4.075 4.120 -0.003 0.000 0.246 454 V C 2.317 178.442 176.094 0.051 0.000 1.047 454 V CA 1.432 63.769 62.300 0.062 0.000 1.035 454 V CB -0.561 31.326 31.823 0.107 0.000 0.658 454 V HN 0.440 nan 8.190 nan 0.000 0.452 455 L N -1.016 120.225 121.223 0.031 0.000 2.509 455 L HA 0.176 4.514 4.340 -0.003 0.000 0.222 455 L C 1.164 178.037 176.870 0.005 0.000 1.123 455 L CA 0.217 55.062 54.840 0.009 0.000 0.856 455 L CB -0.247 41.800 42.059 -0.020 0.000 0.985 455 L HN 0.263 nan 8.230 nan 0.000 0.456 456 R N 0.918 121.424 120.500 0.010 0.000 3.525 456 R HA -0.199 4.139 4.340 -0.003 0.000 0.276 456 R C -0.251 176.050 176.300 0.002 0.000 1.116 456 R CA 0.470 56.574 56.100 0.007 0.000 0.745 456 R CB -2.115 28.189 30.300 0.007 0.000 1.185 456 R HN 0.351 nan 8.270 nan 0.000 0.454 457 N N 0.268 118.969 118.700 0.001 0.000 2.932 457 N HA 0.049 4.787 4.740 -0.003 0.000 0.242 457 N C 0.052 175.561 175.510 -0.001 0.000 1.351 457 N CA -0.334 52.715 53.050 -0.002 0.000 0.785 457 N CB 1.001 39.483 38.487 -0.008 0.000 1.501 457 N HN 0.065 nan 8.380 nan 0.000 0.584 458 L N 3.377 124.601 121.223 0.002 0.000 2.201 458 L HA 0.154 4.492 4.340 -0.003 0.000 0.212 458 L C 2.117 178.989 176.870 0.004 0.000 1.105 458 L CA 1.762 56.604 54.840 0.004 0.000 0.775 458 L CB -0.127 41.936 42.059 0.007 0.000 0.913 458 L HN 0.535 nan 8.230 nan 0.000 0.440 459 K N -1.003 119.398 120.400 0.002 0.000 2.097 459 K HA -0.185 4.133 4.320 -0.003 0.000 0.205 459 K C 2.085 178.686 176.600 0.001 0.000 1.050 459 K CA 1.518 57.807 56.287 0.003 0.000 0.938 459 K CB -0.156 32.345 32.500 0.003 0.000 0.718 459 K HN 0.300 nan 8.250 nan 0.000 0.442 460 L N 0.807 122.028 121.223 -0.003 0.000 2.072 460 L HA -0.006 4.332 4.340 -0.003 0.000 0.205 460 L C 2.162 179.028 176.870 -0.006 0.000 1.079 460 L CA 1.829 56.665 54.840 -0.007 0.000 0.752 460 L CB -0.556 41.493 42.059 -0.017 0.000 0.906 460 L HN 0.179 nan 8.230 nan 0.000 0.436 461 A N -0.289 122.526 122.820 -0.008 0.000 1.908 461 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 461 A C 2.434 180.025 177.584 0.011 0.000 1.181 461 A CA 1.976 54.010 52.037 -0.006 0.000 0.627 461 A CB -0.577 18.422 19.000 -0.002 0.000 0.818 461 A HN 0.491 nan 8.150 nan 0.000 0.445 462 R N -0.432 120.075 120.500 0.011 0.000 2.096 462 R HA -0.094 4.244 4.340 -0.003 0.000 0.235 462 R C 2.236 178.545 176.300 0.015 0.000 1.127 462 R CA 1.668 57.777 56.100 0.014 0.000 0.968 462 R CB -0.226 30.080 30.300 0.010 0.000 0.861 462 R HN 0.521 nan 8.270 nan 0.000 0.440 463 K N 0.398 120.805 120.400 0.013 0.000 2.057 463 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 463 K C 2.043 178.659 176.600 0.026 0.000 1.049 463 K CA 1.163 57.457 56.287 0.011 0.000 0.931 463 K CB -0.093 32.413 32.500 0.009 0.000 0.714 463 K HN 0.133 nan 8.250 nan 0.000 0.440 464 L N 0.359 121.614 121.223 0.053 0.000 2.093 464 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 464 L C 2.460 179.430 176.870 0.168 0.000 1.085 464 L CA 0.700 55.624 54.840 0.139 0.000 0.755 464 L CB -0.231 41.886 42.059 0.097 0.000 0.904 464 L HN 0.226 nan 8.230 nan 0.000 0.435 465 M N -0.718 118.936 119.600 0.090 0.000 2.254 465 M HA -0.187 4.292 4.480 -0.003 0.000 0.265 465 M C 2.149 178.482 176.300 0.055 0.000 1.066 465 M CA 1.404 56.753 55.300 0.082 0.000 1.123 465 M CB -0.849 31.782 32.600 0.051 0.000 1.388 465 M HN 0.299 nan 8.290 nan 0.000 0.425 466 E N -0.031 120.183 120.200 0.024 0.000 2.110 466 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 466 E C 1.996 178.573 176.600 -0.039 0.000 0.988 466 E CA 1.057 57.454 56.400 -0.004 0.000 0.804 466 E CB 0.319 30.012 29.700 -0.012 0.000 0.745 466 E HN 0.427 nan 8.360 nan 0.000 0.458 467 Q N -0.747 119.003 119.800 -0.083 0.000 2.033 467 Q HA -0.103 4.235 4.340 -0.003 0.000 0.196 467 Q C 1.837 177.681 176.000 -0.260 0.000 0.970 467 Q CA 1.300 56.958 55.803 -0.243 0.000 0.828 467 Q CB -0.256 28.216 28.738 -0.443 0.000 0.895 467 Q HN 0.457 nan 8.270 nan 0.000 0.440 468 Y N -0.700 119.608 120.300 0.013 0.000 2.476 468 Y HA 0.183 4.731 4.550 -0.003 0.000 0.283 468 Y C 1.866 177.781 175.900 0.024 0.000 1.109 468 Y CA 0.759 58.873 58.100 0.023 0.000 1.246 468 Y CB 0.151 38.627 38.460 0.027 0.000 1.068 468 Y HN 0.332 nan 8.280 nan 0.000 0.552 469 G N -0.540 108.351 108.800 0.152 0.000 2.396 469 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.242 469 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.242 469 G C 0.540 175.500 174.900 0.099 0.000 1.069 469 G CA 0.725 45.884 45.100 0.098 0.000 0.633 469 G HN 0.484 nan 8.290 nan 0.000 0.517 470 T N 0.000 114.630 114.554 0.127 0.000 2.956 470 T HA 0.627 4.975 4.350 -0.003 0.000 0.312 470 T C -2.289 172.463 174.700 0.087 0.000 1.151 470 T CA -0.486 61.670 62.100 0.094 0.000 1.024 470 T CB 2.195 71.109 68.868 0.077 0.000 1.140 470 T HN -0.090 nan 8.240 nan 0.000 0.473 471 P HA 0.037 nan 4.420 nan 0.000 0.228 471 P C 1.189 178.562 177.300 0.122 0.000 1.151 471 P CA 0.492 63.641 63.100 0.081 0.000 0.770 471 P CB 0.160 31.942 31.700 0.137 0.000 0.786 472 N N -0.338 118.414 118.700 0.087 0.000 2.244 472 N HA -0.076 4.662 4.740 -0.003 0.000 0.183 472 N C 1.006 176.549 175.510 0.054 0.000 1.016 472 N CA 1.045 54.138 53.050 0.072 0.000 0.866 472 N CB -0.528 37.990 38.487 0.052 0.000 0.980 472 N HN 0.169 nan 8.380 nan 0.000 0.430 473 N N 0.512 119.232 118.700 0.032 0.000 2.280 473 N HA 0.179 4.917 4.740 -0.003 0.000 0.192 473 N C 0.070 175.453 175.510 -0.212 0.000 1.109 473 N CA -0.076 52.991 53.050 0.029 0.000 0.855 473 N CB 0.592 39.168 38.487 0.148 0.000 0.974 473 N HN 0.256 nan 8.380 nan 0.000 0.482 474 I N 1.647 121.923 120.570 -0.490 0.000 2.598 474 I HA -0.056 4.112 4.170 -0.003 0.000 0.284 474 I C 0.293 176.184 176.117 -0.376 0.000 1.140 474 I CA 0.031 60.694 61.300 -1.062 0.000 1.420 474 I CB 0.324 37.891 38.000 -0.722 0.000 1.387 474 I HN -0.136 nan 8.210 nan 0.000 0.553 475 D N 5.487 125.724 120.400 -0.272 0.000 2.443 475 D HA -0.051 4.587 4.640 -0.003 0.000 0.239 475 D C 1.117 177.498 176.300 0.135 0.000 1.136 475 D CA 0.011 54.060 54.000 0.082 0.000 0.879 475 D CB 1.384 42.315 40.800 0.218 0.000 1.195 475 D HN 0.456 nan 8.370 nan 0.000 0.443 476 I N 2.442 123.124 120.570 0.186 0.000 2.151 476 I HA -0.241 3.927 4.170 -0.003 0.000 0.243 476 I C 1.938 178.140 176.117 0.142 0.000 1.080 476 I CA 1.476 62.867 61.300 0.153 0.000 1.339 476 I CB -0.222 37.771 38.000 -0.012 0.000 1.039 476 I HN 0.643 nan 8.210 nan 0.000 0.409 477 W N 0.257 121.562 121.300 0.007 0.000 2.355 477 W HA -0.288 4.370 4.660 -0.004 0.000 0.309 477 W C 2.470 179.006 176.519 0.028 0.000 1.206 477 W CA 2.245 59.595 57.345 0.008 0.000 1.284 477 W CB -0.382 29.086 29.460 0.013 0.000 1.145 477 W HN 0.229 nan 8.180 nan 0.000 0.502 478 M N 0.846 120.601 119.600 0.257 0.000 2.067 478 M HA 0.033 4.512 4.480 -0.003 0.000 0.260 478 M C 2.223 178.439 176.300 -0.140 0.000 1.069 478 M CA 2.594 57.943 55.300 0.082 0.000 1.117 478 M CB -1.337 31.423 32.600 0.266 0.000 1.334 478 M HN 0.050 nan 8.290 nan 0.000 0.407 479 G N -1.477 107.253 108.800 -0.116 0.000 2.443 479 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.219 479 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.219 479 G C 1.456 176.326 174.900 -0.050 0.000 1.131 479 G CA 0.662 45.607 45.100 -0.259 0.000 0.775 479 G HN 0.644 nan 8.290 nan 0.000 0.547 480 G N 0.901 109.691 108.800 -0.017 0.000 2.414 480 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.215 480 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.215 480 G C 1.918 176.707 174.900 -0.186 0.000 1.188 480 G CA 1.923 46.988 45.100 -0.058 0.000 0.783 480 G HN 0.761 nan 8.290 nan 0.000 0.537 481 V N -1.485 118.193 119.914 -0.395 0.000 2.970 481 V HA 0.024 4.143 4.120 -0.003 0.000 0.260 481 V C 2.416 178.349 176.094 -0.268 0.000 1.100 481 V CA 2.136 64.185 62.300 -0.418 0.000 1.122 481 V CB -0.173 31.177 31.823 -0.788 0.000 0.721 481 V HN 0.188 nan 8.190 nan 0.000 0.483 482 S N -0.318 115.244 115.700 -0.230 0.000 2.436 482 S HA 0.050 4.518 4.470 -0.003 0.000 0.228 482 S C 0.852 175.392 174.600 -0.101 0.000 1.014 482 S CA 0.345 58.452 58.200 -0.156 0.000 0.950 482 S CB -0.305 62.793 63.200 -0.171 0.000 0.784 482 S HN 0.769 nan 8.310 nan 0.000 0.504 483 E N 2.550 122.706 120.200 -0.074 0.000 2.392 483 E HA 0.085 4.433 4.350 -0.003 0.000 0.264 483 E C -2.434 174.148 176.600 -0.030 0.000 1.024 483 E CA -1.674 54.713 56.400 -0.021 0.000 0.903 483 E CB 0.222 29.940 29.700 0.030 0.000 0.963 483 E HN 0.178 nan 8.360 nan 0.000 0.432 484 P HA -0.021 nan 4.420 nan 0.000 0.268 484 P C -0.427 176.862 177.300 -0.018 0.000 1.205 484 P CA 0.281 63.372 63.100 -0.015 0.000 0.771 484 P CB 0.474 32.171 31.700 -0.004 0.000 0.858 485 L N 2.766 123.975 121.223 -0.023 0.000 2.416 485 L HA 0.182 4.520 4.340 -0.003 0.000 0.272 485 L C 1.287 178.144 176.870 -0.022 0.000 1.161 485 L CA -0.252 54.569 54.840 -0.030 0.000 0.845 485 L CB -0.219 41.823 42.059 -0.029 0.000 1.119 485 L HN 0.268 nan 8.230 nan 0.000 0.464 486 K N 2.691 123.074 120.400 -0.028 0.000 2.355 486 K HA 0.124 4.442 4.320 -0.003 0.000 0.270 486 K C 0.298 176.888 176.600 -0.016 0.000 1.003 486 K CA -0.560 55.717 56.287 -0.016 0.000 0.957 486 K CB 0.458 32.950 32.500 -0.013 0.000 0.939 486 K HN 0.453 nan 8.250 nan 0.000 0.482 487 R N 2.643 123.138 120.500 -0.008 0.000 2.486 487 R HA -0.133 4.205 4.340 -0.003 0.000 0.303 487 R C -0.298 175.996 176.300 -0.010 0.000 0.958 487 R CA 1.131 57.227 56.100 -0.007 0.000 1.077 487 R CB -0.044 30.255 30.300 -0.002 0.000 0.921 487 R HN 0.673 nan 8.270 nan 0.000 0.406 488 K N 0.182 120.575 120.400 -0.011 0.000 3.209 488 K HA -0.216 4.102 4.320 -0.003 0.000 0.289 488 K C 0.199 176.783 176.600 -0.027 0.000 1.191 488 K CA 1.002 57.281 56.287 -0.013 0.000 0.851 488 K CB -1.133 31.363 32.500 -0.006 0.000 1.242 488 K HN 0.894 nan 8.250 nan 0.000 0.480 489 G N -0.627 108.151 108.800 -0.037 0.000 2.816 489 G HA2 0.592 4.550 3.960 -0.003 0.000 0.288 489 G HA3 0.592 4.550 3.960 -0.003 0.000 0.288 489 G C -0.145 174.716 174.900 -0.065 0.000 1.334 489 G CA -0.744 44.317 45.100 -0.066 0.000 0.978 489 G HN 0.027 nan 8.290 nan 0.000 0.493 490 R N -0.565 119.877 120.500 -0.098 0.000 2.596 490 R HA 0.267 4.605 4.340 -0.003 0.000 0.369 490 R C -0.002 176.233 176.300 -0.108 0.000 1.042 490 R CA -0.053 56.011 56.100 -0.059 0.000 1.120 490 R CB 0.407 30.715 30.300 0.015 0.000 1.353 490 R HN 0.528 nan 8.270 nan 0.000 0.564 491 V N -3.557 116.252 119.914 -0.176 0.000 3.007 491 V HA 0.873 4.991 4.120 -0.003 0.000 0.311 491 V C 0.496 176.518 176.094 -0.120 0.000 1.120 491 V CA -1.254 60.922 62.300 -0.206 0.000 0.980 491 V CB 1.766 33.369 31.823 -0.368 0.000 1.033 491 V HN 0.064 nan 8.190 nan 0.000 0.429 492 G N 1.115 109.859 108.800 -0.094 0.000 2.616 492 G HA2 0.500 4.458 3.960 -0.003 0.000 0.268 492 G HA3 0.500 4.458 3.960 -0.003 0.000 0.268 492 G C -1.644 173.237 174.900 -0.031 0.000 1.213 492 G CA -0.981 44.093 45.100 -0.044 0.000 0.926 492 G HN 0.649 nan 8.290 nan 0.000 0.523 493 P HA -0.141 nan 4.420 nan 0.000 0.217 493 P C 2.044 179.354 177.300 0.016 0.000 1.151 493 P CA 0.598 63.716 63.100 0.029 0.000 0.849 493 P CB 0.126 31.853 31.700 0.045 0.000 0.787 494 L N -1.203 120.027 121.223 0.013 0.000 2.005 494 L HA -0.098 4.240 4.340 -0.003 0.000 0.207 494 L C 2.252 179.102 176.870 -0.034 0.000 1.072 494 L CA 1.770 56.614 54.840 0.007 0.000 0.744 494 L CB -1.284 40.789 42.059 0.025 0.000 0.895 494 L HN -0.147 nan 8.230 nan 0.000 0.433 495 L N -0.462 120.722 121.223 -0.065 0.000 2.083 495 L HA -0.154 4.184 4.340 -0.003 0.000 0.209 495 L C 2.677 179.464 176.870 -0.139 0.000 1.083 495 L CA 1.036 55.809 54.840 -0.112 0.000 0.752 495 L CB -0.890 41.068 42.059 -0.168 0.000 0.899 495 L HN 0.415 nan 8.230 nan 0.000 0.433 496 A N -0.707 122.023 122.820 -0.151 0.000 1.933 496 A HA -0.290 4.028 4.320 -0.003 0.000 0.218 496 A C 2.521 179.875 177.584 -0.382 0.000 1.175 496 A CA 1.825 53.755 52.037 -0.180 0.000 0.628 496 A CB -1.196 17.753 19.000 -0.084 0.000 0.814 496 A HN 0.625 nan 8.150 nan 0.000 0.444 497 c N -0.358 118.006 118.600 -0.393 0.000 2.462 497 c HA -0.047 4.521 4.570 -0.003 0.000 0.278 497 c C 2.522 176.378 174.090 -0.390 0.000 1.253 497 c CA 1.170 57.095 56.329 -0.673 0.000 1.713 497 c CB -1.362 41.050 42.510 -0.164 0.000 2.049 497 c HN 0.576 nan 8.230 nan 0.000 0.477 498 I N 0.832 121.336 120.570 -0.110 0.000 2.163 498 I HA -0.141 4.027 4.170 -0.003 0.000 0.240 498 I C 2.497 178.668 176.117 0.090 0.000 1.081 498 I CA 1.879 63.194 61.300 0.023 0.000 1.353 498 I CB -0.473 37.516 38.000 -0.018 0.000 1.054 498 I HN 0.308 nan 8.210 nan 0.000 0.407 499 I N 0.842 121.494 120.570 0.136 0.000 2.226 499 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 499 I C 2.670 178.954 176.117 0.279 0.000 1.100 499 I CA 1.669 63.195 61.300 0.377 0.000 1.374 499 I CB -0.856 37.370 38.000 0.377 0.000 1.057 499 I HN 0.273 nan 8.210 nan 0.000 0.413 500 G N 0.135 108.935 108.800 0.000 0.000 2.421 500 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.216 500 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.216 500 G C 1.659 176.599 174.900 0.067 0.000 1.171 500 G CA 1.403 46.494 45.100 -0.015 0.000 0.775 500 G HN 0.295 nan 8.290 nan 0.000 0.543 501 T N 0.497 115.028 114.554 -0.038 0.000 2.746 501 T HA -0.148 4.201 4.350 -0.003 0.000 0.267 501 T C 2.322 177.039 174.700 0.028 0.000 1.039 501 T CA 1.676 63.821 62.100 0.075 0.000 1.142 501 T CB -0.199 68.732 68.868 0.105 0.000 0.866 501 T HN 0.351 nan 8.240 nan 0.000 0.444 502 Q N 0.546 120.301 119.800 -0.074 0.000 2.030 502 Q HA -0.053 4.285 4.340 -0.003 0.000 0.204 502 Q C 1.757 177.550 176.000 -0.345 0.000 0.986 502 Q CA 1.764 57.359 55.803 -0.346 0.000 0.843 502 Q CB -0.694 27.553 28.738 -0.819 0.000 0.904 502 Q HN 0.551 nan 8.270 nan 0.000 0.420 503 F N -0.074 119.787 119.950 -0.148 0.000 2.365 503 F HA 0.026 4.551 4.527 -0.004 0.000 0.300 503 F C 2.418 178.306 175.800 0.147 0.000 1.090 503 F CA 1.034 59.023 58.000 -0.019 0.000 1.408 503 F CB -0.127 38.814 39.000 -0.097 0.000 1.060 503 F HN 0.101 nan 8.300 nan 0.000 0.534 504 R N 0.640 121.284 120.500 0.240 0.000 2.090 504 R HA -0.101 4.237 4.340 -0.003 0.000 0.228 504 R C 2.002 178.349 176.300 0.077 0.000 1.110 504 R CA 1.114 57.318 56.100 0.174 0.000 0.973 504 R CB -0.035 30.358 30.300 0.154 0.000 0.869 504 R HN 0.186 nan 8.270 nan 0.000 0.440 505 K N 0.217 120.637 120.400 0.033 0.000 2.148 505 K HA -0.068 4.250 4.320 -0.003 0.000 0.204 505 K C 1.935 178.535 176.600 0.001 0.000 1.050 505 K CA 1.003 57.289 56.287 -0.002 0.000 0.942 505 K CB 0.018 32.490 32.500 -0.047 0.000 0.724 505 K HN 0.199 nan 8.250 nan 0.000 0.446 506 L N 0.196 121.414 121.223 -0.009 0.000 2.395 506 L HA -0.043 4.295 4.340 -0.003 0.000 0.218 506 L C 2.546 179.503 176.870 0.145 0.000 1.130 506 L CA 0.668 55.541 54.840 0.055 0.000 0.826 506 L CB -0.202 41.871 42.059 0.023 0.000 0.941 506 L HN 0.146 nan 8.230 nan 0.000 0.451 507 R N 0.072 120.557 120.500 -0.024 0.000 2.074 507 R HA -0.063 4.275 4.340 -0.003 0.000 0.218 507 R C 1.519 177.646 176.300 -0.288 0.000 1.137 507 R CA 1.060 56.841 56.100 -0.532 0.000 0.998 507 R CB 0.172 30.004 30.300 -0.779 0.000 0.895 507 R HN 0.196 nan 8.270 nan 0.000 0.442 508 D N -0.583 119.785 120.400 -0.053 0.000 2.277 508 D HA -0.011 4.627 4.640 -0.003 0.000 0.208 508 D C 1.258 177.661 176.300 0.172 0.000 0.962 508 D CA 1.026 55.065 54.000 0.064 0.000 0.865 508 D CB 0.114 40.907 40.800 -0.012 0.000 0.939 508 D HN 0.453 nan 8.370 nan 0.000 0.510 509 G N -0.073 108.852 108.800 0.209 0.000 3.284 509 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.236 509 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.236 509 G C -0.134 175.137 174.900 0.617 0.000 1.158 509 G CA -0.227 45.076 45.100 0.337 0.000 0.774 509 G HN -0.028 nan 8.290 nan 0.000 0.545 510 D N -0.196 120.534 120.400 0.549 0.000 2.349 510 D HA 0.259 4.897 4.640 -0.003 0.000 0.232 510 D C 1.353 177.665 176.300 0.019 0.000 1.071 510 D CA -0.744 53.504 54.000 0.413 0.000 0.832 510 D CB 1.376 42.490 40.800 0.524 0.000 1.086 510 D HN 0.025 nan 8.370 nan 0.000 0.504 511 R N 2.727 122.900 120.500 -0.545 0.000 2.115 511 R HA 0.001 4.339 4.340 -0.003 0.000 0.226 511 R C 0.730 176.621 176.300 -0.682 0.000 1.100 511 R CA 1.021 56.428 56.100 -1.156 0.000 0.980 511 R CB 0.014 29.582 30.300 -1.219 0.000 0.875 511 R HN 0.390 nan 8.270 nan 0.000 0.445 512 F N -0.114 119.696 119.950 -0.233 0.000 2.660 512 F HA 0.136 4.658 4.527 -0.008 0.000 0.297 512 F C 0.357 176.183 175.800 0.043 0.000 1.132 512 F CA -0.679 57.245 58.000 -0.128 0.000 1.372 512 F CB 0.024 38.912 39.000 -0.187 0.000 1.003 512 F HN 0.116 nan 8.300 nan 0.000 0.524 513 W N 2.902 124.228 121.300 0.042 0.000 2.264 513 W HA -0.105 4.553 4.660 -0.004 0.000 0.331 513 W C 1.214 177.786 176.519 0.089 0.000 1.364 513 W CA -0.699 56.682 57.345 0.060 0.000 1.253 513 W CB 0.447 29.867 29.460 -0.067 0.000 1.215 513 W HN 0.512 nan 8.180 nan 0.000 0.561 514 W N 4.748 125.646 121.300 -0.670 0.000 2.387 514 W HA -0.169 4.488 4.660 -0.005 0.000 0.272 514 W C 0.658 177.106 176.519 -0.120 0.000 1.224 514 W CA 1.316 58.521 57.345 -0.233 0.000 1.210 514 W CB -0.696 28.541 29.460 -0.372 0.000 1.125 514 W HN 0.475 nan 8.180 nan 0.000 0.572 515 E N 0.604 120.141 120.200 -1.104 0.000 2.385 515 E HA -0.088 4.261 4.350 -0.003 0.000 0.194 515 E C 0.375 176.958 176.600 -0.029 0.000 1.013 515 E CA -0.204 55.757 56.400 -0.731 0.000 0.866 515 E CB -0.197 29.038 29.700 -0.774 0.000 0.832 515 E HN 0.017 nan 8.360 nan 0.000 0.500 516 N N 2.296 121.096 118.700 0.167 0.000 2.458 516 N HA -0.101 4.637 4.740 -0.003 0.000 0.258 516 N C -0.369 175.199 175.510 0.098 0.000 1.219 516 N CA 0.237 53.441 53.050 0.258 0.000 0.902 516 N CB 0.600 39.238 38.487 0.252 0.000 1.076 516 N HN -0.113 nan 8.380 nan 0.000 0.455 517 E N 2.352 122.601 120.200 0.082 0.000 2.328 517 E HA 0.176 4.524 4.350 -0.003 0.000 0.265 517 E C 0.675 177.265 176.600 -0.016 0.000 1.057 517 E CA 0.964 57.381 56.400 0.027 0.000 0.916 517 E CB -0.050 29.663 29.700 0.022 0.000 0.993 517 E HN 0.865 nan 8.360 nan 0.000 0.446 518 G N 2.778 111.558 108.800 -0.032 0.000 2.253 518 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.209 518 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.209 518 G C 0.937 175.768 174.900 -0.116 0.000 0.997 518 G CA 0.108 45.164 45.100 -0.073 0.000 0.640 518 G HN 0.447 nan 8.290 nan 0.000 0.496 519 V N 0.012 119.857 119.914 -0.116 0.000 2.302 519 V HA 0.391 4.509 4.120 -0.003 0.000 0.243 519 V C 1.212 177.048 176.094 -0.430 0.000 1.036 519 V CA 1.765 63.931 62.300 -0.224 0.000 1.020 519 V CB -0.398 31.355 31.823 -0.116 0.000 0.657 519 V HN 0.243 nan 8.190 nan 0.000 0.453 520 F N -0.516 119.425 119.950 -0.014 0.000 2.598 520 F HA 0.570 5.097 4.527 0.001 0.000 0.327 520 F C 0.635 176.385 175.800 -0.083 0.000 1.057 520 F CA -0.714 57.255 58.000 -0.052 0.000 0.957 520 F CB 1.522 40.524 39.000 0.004 0.000 1.278 520 F HN -0.034 nan 8.300 nan 0.000 0.484 521 S N 1.197 116.945 115.700 0.080 0.000 2.645 521 S HA 0.215 4.683 4.470 -0.003 0.000 0.266 521 S C 1.098 175.705 174.600 0.012 0.000 1.258 521 S CA -0.643 57.557 58.200 0.000 0.000 0.990 521 S CB 0.792 63.953 63.200 -0.065 0.000 0.967 521 S HN 0.904 nan 8.310 nan 0.000 0.556 522 M N 1.108 120.707 119.600 -0.001 0.000 2.080 522 M HA -0.182 4.296 4.480 -0.003 0.000 0.260 522 M C 2.364 178.667 176.300 0.005 0.000 1.068 522 M CA 1.779 57.083 55.300 0.006 0.000 1.109 522 M CB -0.465 32.136 32.600 0.003 0.000 1.342 522 M HN 0.882 nan 8.290 nan 0.000 0.405 523 Q N -0.551 119.240 119.800 -0.015 0.000 2.230 523 Q HA -0.195 4.143 4.340 -0.003 0.000 0.202 523 Q C 1.641 177.624 176.000 -0.028 0.000 0.963 523 Q CA 1.299 57.096 55.803 -0.010 0.000 0.866 523 Q CB -0.679 28.052 28.738 -0.012 0.000 0.931 523 Q HN 0.678 nan 8.270 nan 0.000 0.452 524 Q N 0.700 120.426 119.800 -0.124 0.000 2.119 524 Q HA -0.021 4.318 4.340 -0.003 0.000 0.201 524 Q C 2.240 178.205 176.000 -0.058 0.000 0.972 524 Q CA 0.988 56.629 55.803 -0.270 0.000 0.847 524 Q CB 0.060 28.492 28.738 -0.510 0.000 0.903 524 Q HN 0.383 nan 8.270 nan 0.000 0.433 525 R N 0.084 120.598 120.500 0.024 0.000 2.092 525 R HA -0.090 4.248 4.340 -0.003 0.000 0.231 525 R C 2.238 178.660 176.300 0.203 0.000 1.119 525 R CA 0.754 56.956 56.100 0.170 0.000 0.970 525 R CB -0.061 30.297 30.300 0.096 0.000 0.864 525 R HN 0.226 nan 8.270 nan 0.000 0.440 526 Q N 0.201 120.067 119.800 0.110 0.000 2.224 526 Q HA -0.033 4.305 4.340 -0.003 0.000 0.203 526 Q C 1.765 177.822 176.000 0.095 0.000 0.970 526 Q CA 1.467 57.329 55.803 0.099 0.000 0.865 526 Q CB 0.218 28.994 28.738 0.064 0.000 0.922 526 Q HN 0.329 nan 8.270 nan 0.000 0.445 527 A N -0.105 122.781 122.820 0.110 0.000 1.903 527 A HA 0.006 4.324 4.320 -0.003 0.000 0.213 527 A C 2.098 179.724 177.584 0.070 0.000 1.185 527 A CA 0.307 52.417 52.037 0.122 0.000 0.628 527 A CB -0.446 18.699 19.000 0.243 0.000 0.830 527 A HN 0.332 nan 8.150 nan 0.000 0.446 528 L N -0.373 120.885 121.223 0.059 0.000 2.191 528 L HA -0.158 4.180 4.340 -0.003 0.000 0.212 528 L C 2.861 179.600 176.870 -0.217 0.000 1.103 528 L CA 0.801 55.565 54.840 -0.128 0.000 0.769 528 L CB -0.310 41.582 42.059 -0.278 0.000 0.908 528 L HN 0.438 nan 8.230 nan 0.000 0.438 529 A N -0.960 121.831 122.820 -0.048 0.000 2.121 529 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 529 A C 1.971 179.535 177.584 -0.033 0.000 1.154 529 A CA 0.992 53.027 52.037 -0.004 0.000 0.679 529 A CB -0.150 18.949 19.000 0.166 0.000 0.795 529 A HN 0.387 nan 8.150 nan 0.000 0.458 530 Q N -0.332 119.445 119.800 -0.039 0.000 2.360 530 Q HA 0.158 4.496 4.340 -0.003 0.000 0.202 530 Q C 0.494 176.453 176.000 -0.069 0.000 0.915 530 Q CA -0.053 55.729 55.803 -0.036 0.000 0.943 530 Q CB -0.604 28.125 28.738 -0.015 0.000 1.064 530 Q HN 0.865 nan 8.270 nan 0.000 0.511 531 I N -0.784 119.718 120.570 -0.112 0.000 2.823 531 I HA 0.393 4.561 4.170 -0.003 0.000 0.290 531 I C 0.142 176.193 176.117 -0.111 0.000 1.091 531 I CA -0.376 60.848 61.300 -0.126 0.000 1.365 531 I CB 1.189 39.084 38.000 -0.175 0.000 1.427 531 I HN -0.051 nan 8.210 nan 0.000 0.583 532 S N 3.897 119.536 115.700 -0.102 0.000 2.565 532 S HA 0.421 4.889 4.470 -0.003 0.000 0.269 532 S C 0.158 174.696 174.600 -0.104 0.000 1.153 532 S CA -0.795 57.345 58.200 -0.101 0.000 0.835 532 S CB 1.202 64.344 63.200 -0.096 0.000 1.122 532 S HN 0.887 nan 8.310 nan 0.000 0.462 533 L N 1.615 122.764 121.223 -0.124 0.000 2.046 533 L HA 0.216 4.554 4.340 -0.003 0.000 0.208 533 L C -1.146 175.660 176.870 -0.106 0.000 1.077 533 L CA 1.746 56.515 54.840 -0.118 0.000 0.747 533 L CB -1.593 40.368 42.059 -0.163 0.000 0.896 533 L HN 0.600 nan 8.230 nan 0.000 0.432 534 P HA -0.181 nan 4.420 nan 0.000 0.216 534 P C 1.468 178.736 177.300 -0.053 0.000 1.150 534 P CA 1.242 64.290 63.100 -0.085 0.000 0.837 534 P CB -0.019 31.616 31.700 -0.110 0.000 0.786 535 R N 0.022 120.484 120.500 -0.063 0.000 2.090 535 R HA 0.006 4.344 4.340 -0.003 0.000 0.228 535 R C 2.135 178.406 176.300 -0.049 0.000 1.110 535 R CA 1.249 57.318 56.100 -0.052 0.000 0.973 535 R CB -1.495 28.769 30.300 -0.061 0.000 0.869 535 R HN 0.139 nan 8.270 nan 0.000 0.440 536 I N -0.071 120.465 120.570 -0.058 0.000 2.286 536 I HA -0.259 3.910 4.170 -0.003 0.000 0.248 536 I C 1.930 178.025 176.117 -0.038 0.000 1.115 536 I CA 1.220 62.488 61.300 -0.053 0.000 1.392 536 I CB -0.229 37.736 38.000 -0.058 0.000 1.065 536 I HN 0.128 nan 8.210 nan 0.000 0.418 537 I N -0.042 120.510 120.570 -0.030 0.000 2.226 537 I HA -0.312 3.856 4.170 -0.003 0.000 0.245 537 I C 2.657 178.771 176.117 -0.004 0.000 1.100 537 I CA 1.131 62.424 61.300 -0.012 0.000 1.374 537 I CB -0.472 37.531 38.000 0.005 0.000 1.057 537 I HN 0.338 nan 8.210 nan 0.000 0.413 538 c N 0.723 119.321 118.600 -0.003 0.000 2.413 538 c HA -0.185 4.383 4.570 -0.003 0.000 0.276 538 c C 2.328 176.412 174.090 -0.009 0.000 1.248 538 c CA 0.944 57.275 56.329 0.002 0.000 1.742 538 c CB -0.993 41.517 42.510 -0.000 0.000 2.017 538 c HN 0.520 nan 8.230 nan 0.000 0.481 539 D N 0.155 120.541 120.400 -0.022 0.000 2.317 539 D HA -0.022 4.616 4.640 -0.003 0.000 0.211 539 D C 1.419 177.703 176.300 -0.026 0.000 0.966 539 D CA 0.883 54.866 54.000 -0.029 0.000 0.876 539 D CB -0.379 40.396 40.800 -0.042 0.000 0.927 539 D HN 0.575 nan 8.370 nan 0.000 0.519 540 N N -0.416 118.270 118.700 -0.023 0.000 2.143 540 N HA 0.007 4.746 4.740 -0.003 0.000 0.222 540 N C 0.481 175.979 175.510 -0.020 0.000 1.264 540 N CA 0.228 53.264 53.050 -0.023 0.000 0.897 540 N CB 1.700 40.171 38.487 -0.027 0.000 1.092 540 N HN 0.201 nan 8.380 nan 0.000 0.516 541 T N -3.901 110.643 114.554 -0.016 0.000 2.773 541 T HA 0.554 4.902 4.350 -0.003 0.000 0.278 541 T C 0.916 175.610 174.700 -0.010 0.000 1.011 541 T CA -0.645 61.445 62.100 -0.015 0.000 1.014 541 T CB 1.738 70.597 68.868 -0.016 0.000 1.293 541 T HN -0.097 nan 8.240 nan 0.000 0.554 542 G N -0.069 108.723 108.800 -0.014 0.000 3.371 542 G HA2 0.371 4.329 3.960 -0.003 0.000 0.248 542 G HA3 0.371 4.329 3.960 -0.003 0.000 0.248 542 G C 0.189 175.085 174.900 -0.005 0.000 1.161 542 G CA -0.445 44.649 45.100 -0.010 0.000 0.796 542 G HN 0.721 nan 8.290 nan 0.000 0.539 543 I N 1.885 122.457 120.570 0.004 0.000 2.337 543 I HA 0.156 4.324 4.170 -0.003 0.000 0.291 543 I C 1.525 177.680 176.117 0.062 0.000 1.046 543 I CA -0.238 61.080 61.300 0.030 0.000 1.324 543 I CB 1.710 39.735 38.000 0.042 0.000 1.409 543 I HN 0.085 nan 8.210 nan 0.000 0.494 544 T N -0.447 114.155 114.554 0.081 0.000 3.040 544 T HA 0.117 4.465 4.350 -0.003 0.000 0.250 544 T C 0.622 175.397 174.700 0.124 0.000 1.058 544 T CA 0.015 62.164 62.100 0.082 0.000 0.988 544 T CB -0.024 68.881 68.868 0.061 0.000 0.993 544 T HN 0.497 nan 8.240 nan 0.000 0.519 545 T N 2.857 117.532 114.554 0.202 0.000 2.864 545 T HA 0.653 5.001 4.350 -0.003 0.000 0.299 545 T C -0.293 174.644 174.700 0.394 0.000 1.011 545 T CA -0.710 61.549 62.100 0.266 0.000 0.975 545 T CB 1.686 70.723 68.868 0.282 0.000 0.962 545 T HN 0.364 nan 8.240 nan 0.000 0.448 546 V N 0.357 120.461 119.914 0.317 0.000 3.158 546 V HA 0.802 4.920 4.120 -0.003 0.000 0.315 546 V C 0.239 176.342 176.094 0.015 0.000 1.148 546 V CA -1.177 61.294 62.300 0.285 0.000 1.042 546 V CB 1.682 33.572 31.823 0.110 0.000 1.101 546 V HN 0.703 nan 8.190 nan 0.000 0.448 547 S N 0.768 116.259 115.700 -0.348 0.000 2.572 547 S HA 0.282 4.750 4.470 -0.003 0.000 0.279 547 S C 0.061 174.416 174.600 -0.408 0.000 1.341 547 S CA -0.447 57.280 58.200 -0.789 0.000 1.043 547 S CB 0.085 62.900 63.200 -0.643 0.000 0.887 547 S HN 0.712 nan 8.310 nan 0.000 0.516 548 K N 1.804 121.969 120.400 -0.391 0.000 2.258 548 K HA 0.108 4.426 4.320 -0.003 0.000 0.264 548 K C -0.126 176.352 176.600 -0.203 0.000 1.007 548 K CA -0.126 56.027 56.287 -0.223 0.000 0.941 548 K CB 0.250 32.645 32.500 -0.174 0.000 0.966 548 K HN 0.520 nan 8.250 nan 0.000 0.480 549 N N 1.683 120.296 118.700 -0.145 0.000 2.497 549 N HA -0.019 4.719 4.740 -0.003 0.000 0.271 549 N C -0.451 175.006 175.510 -0.090 0.000 1.142 549 N CA -0.226 52.749 53.050 -0.124 0.000 0.965 549 N CB 0.429 38.862 38.487 -0.090 0.000 1.077 549 N HN 0.378 nan 8.380 nan 0.000 0.462 550 N N 2.364 121.020 118.700 -0.073 0.000 2.488 550 N HA 0.062 4.800 4.740 -0.003 0.000 0.274 550 N C 0.803 176.213 175.510 -0.166 0.000 1.111 550 N CA -0.038 52.959 53.050 -0.089 0.000 0.974 550 N CB 0.839 39.330 38.487 0.006 0.000 1.089 550 N HN 0.612 nan 8.380 nan 0.000 0.465 551 I N 3.177 123.557 120.570 -0.316 0.000 2.361 551 I HA -0.205 3.963 4.170 -0.003 0.000 0.251 551 I C 0.942 176.873 176.117 -0.309 0.000 1.133 551 I CA 1.305 62.363 61.300 -0.403 0.000 1.413 551 I CB 0.026 37.699 38.000 -0.546 0.000 1.073 551 I HN 0.495 nan 8.210 nan 0.000 0.424 552 F N -0.502 119.453 119.950 0.009 0.000 2.661 552 F HA -0.042 4.482 4.527 -0.004 0.000 0.298 552 F C 2.209 178.016 175.800 0.010 0.000 1.137 552 F CA 0.433 58.456 58.000 0.038 0.000 1.454 552 F CB -0.127 38.929 39.000 0.094 0.000 1.103 552 F HN 0.104 nan 8.300 nan 0.000 0.577 553 M N -0.884 118.780 119.600 0.107 0.000 2.552 553 M HA 0.120 4.598 4.480 -0.003 0.000 0.264 553 M C 0.651 176.950 176.300 -0.001 0.000 1.159 553 M CA 0.509 55.839 55.300 0.051 0.000 1.176 553 M CB 0.357 32.975 32.600 0.030 0.000 1.327 553 M HN -0.242 nan 8.290 nan 0.000 0.481 554 S N 2.523 118.184 115.700 -0.065 0.000 2.516 554 S HA 0.064 4.532 4.470 -0.003 0.000 0.282 554 S C 0.366 174.920 174.600 -0.076 0.000 1.286 554 S CA -0.090 58.034 58.200 -0.126 0.000 1.066 554 S CB 0.126 63.157 63.200 -0.281 0.000 0.884 554 S HN 0.631 nan 8.310 nan 0.000 0.491 555 N N 0.351 119.053 118.700 0.003 0.000 1.986 555 N HA 0.045 4.783 4.740 -0.003 0.000 0.227 555 N C -0.493 175.122 175.510 0.174 0.000 1.387 555 N CA -0.257 52.846 53.050 0.088 0.000 0.810 555 N CB 0.523 39.041 38.487 0.052 0.000 1.140 555 N HN 0.344 nan 8.380 nan 0.000 0.504 556 S N 0.080 115.903 115.700 0.205 0.000 2.502 556 S HA 0.493 4.961 4.470 -0.003 0.000 0.304 556 S C -1.841 172.958 174.600 0.332 0.000 1.097 556 S CA -0.547 57.778 58.200 0.209 0.000 1.045 556 S CB 0.832 64.089 63.200 0.095 0.000 1.019 556 S HN 0.251 nan 8.310 nan 0.000 0.481 557 Y N 5.571 125.894 120.300 0.039 0.000 2.361 557 Y HA 0.587 5.135 4.550 -0.003 0.000 0.332 557 Y C -1.652 174.186 175.900 -0.102 0.000 1.101 557 Y CA -1.788 56.200 58.100 -0.187 0.000 1.137 557 Y CB 1.439 39.547 38.460 -0.588 0.000 1.207 557 Y HN 0.561 nan 8.280 nan 0.000 0.463 558 P HA 0.201 nan 4.420 nan 0.000 0.263 558 P C 0.883 177.998 177.300 -0.309 0.000 1.448 558 P CA 0.158 62.631 63.100 -1.045 0.000 0.983 558 P CB 0.228 31.196 31.700 -1.220 0.000 1.481 559 R N 1.268 121.696 120.500 -0.119 0.000 2.096 559 R HA -0.075 4.263 4.340 -0.003 0.000 0.235 559 R C 0.015 176.308 176.300 -0.011 0.000 1.127 559 R CA 1.356 57.425 56.100 -0.051 0.000 0.968 559 R CB 0.005 30.290 30.300 -0.026 0.000 0.861 559 R HN 0.031 nan 8.270 nan 0.000 0.440 560 D N -0.747 119.691 120.400 0.065 0.000 2.525 560 D HA 0.135 4.773 4.640 -0.003 0.000 0.229 560 D C -0.998 175.140 176.300 -0.270 0.000 1.202 560 D CA 0.205 54.156 54.000 -0.081 0.000 0.828 560 D CB 0.056 40.778 40.800 -0.130 0.000 1.008 560 D HN 0.028 nan 8.370 nan 0.000 0.493 561 F N 0.486 120.357 119.950 -0.132 0.000 2.551 561 F HA 0.430 4.955 4.527 -0.003 0.000 0.316 561 F C 0.225 175.965 175.800 -0.099 0.000 1.089 561 F CA -1.231 56.700 58.000 -0.116 0.000 0.915 561 F CB 2.036 40.953 39.000 -0.138 0.000 1.186 561 F HN -0.270 nan 8.300 nan 0.000 0.456 562 V N -0.412 119.555 119.914 0.087 0.000 3.102 562 V HA 0.649 4.767 4.120 -0.003 0.000 0.312 562 V C -0.807 175.334 176.094 0.078 0.000 1.135 562 V CA -1.149 61.179 62.300 0.047 0.000 1.022 562 V CB 1.817 33.636 31.823 -0.006 0.000 1.056 562 V HN 0.636 nan 8.190 nan 0.000 0.436 563 N N 0.117 118.849 118.700 0.054 0.000 2.503 563 N HA 0.317 5.055 4.740 -0.003 0.000 0.267 563 N C 0.825 176.359 175.510 0.040 0.000 1.214 563 N CA -0.134 52.950 53.050 0.057 0.000 0.959 563 N CB 0.861 39.373 38.487 0.041 0.000 1.142 563 N HN 0.841 nan 8.380 nan 0.000 0.455 564 c N -0.319 118.307 118.600 0.043 0.000 2.432 564 c HA -0.094 4.474 4.570 -0.003 0.000 0.282 564 c C 2.510 176.606 174.090 0.011 0.000 1.388 564 c CA 0.902 57.246 56.329 0.025 0.000 1.777 564 c CB -1.522 41.004 42.510 0.027 0.000 1.882 564 c HN 0.875 nan 8.230 nan 0.000 0.520 565 S N 1.289 116.997 115.700 0.013 0.000 2.402 565 S HA -0.164 4.304 4.470 -0.003 0.000 0.229 565 S C 1.623 176.224 174.600 0.001 0.000 1.021 565 S CA 1.921 60.125 58.200 0.006 0.000 0.974 565 S CB -1.041 62.164 63.200 0.008 0.000 0.800 565 S HN 0.756 nan 8.310 nan 0.000 0.484 566 T N -0.217 114.338 114.554 0.001 0.000 3.088 566 T HA 0.330 4.678 4.350 -0.003 0.000 0.259 566 T C 0.445 175.139 174.700 -0.010 0.000 1.122 566 T CA -0.052 62.045 62.100 -0.005 0.000 1.095 566 T CB -0.549 68.315 68.868 -0.005 0.000 0.930 566 T HN 0.349 nan 8.240 nan 0.000 0.508 567 L N 3.103 124.319 121.223 -0.011 0.000 2.298 567 L HA 0.485 4.823 4.340 -0.003 0.000 0.284 567 L C -2.393 174.465 176.870 -0.020 0.000 1.013 567 L CA -2.544 52.284 54.840 -0.019 0.000 0.824 567 L CB 1.518 43.562 42.059 -0.025 0.000 1.221 567 L HN -0.035 nan 8.230 nan 0.000 0.418 568 P HA 0.256 nan 4.420 nan 0.000 0.278 568 P C -0.616 176.665 177.300 -0.032 0.000 1.238 568 P CA -0.369 62.718 63.100 -0.022 0.000 0.794 568 P CB 1.486 33.176 31.700 -0.017 0.000 0.955 569 A N 2.849 125.648 122.820 -0.035 0.000 2.272 569 A HA 0.367 4.685 4.320 -0.003 0.000 0.275 569 A C -0.042 177.508 177.584 -0.056 0.000 1.096 569 A CA -0.625 51.382 52.037 -0.049 0.000 0.822 569 A CB -0.181 18.788 19.000 -0.051 0.000 1.088 569 A HN 0.617 nan 8.150 nan 0.000 0.495 570 L N 1.017 122.191 121.223 -0.082 0.000 2.513 570 L HA 0.134 4.472 4.340 -0.003 0.000 0.272 570 L C 0.134 176.952 176.870 -0.086 0.000 1.187 570 L CA 0.182 54.963 54.840 -0.098 0.000 0.895 570 L CB -0.253 41.710 42.059 -0.160 0.000 1.147 570 L HN 0.665 nan 8.230 nan 0.000 0.483 571 N N 4.935 123.616 118.700 -0.032 0.000 2.406 571 N HA 0.150 4.888 4.740 -0.003 0.000 0.251 571 N C 0.037 175.580 175.510 0.055 0.000 1.069 571 N CA 0.038 53.093 53.050 0.010 0.000 0.947 571 N CB 0.426 38.941 38.487 0.046 0.000 1.111 571 N HN 0.768 nan 8.380 nan 0.000 0.497 572 L N 2.620 123.842 121.223 -0.002 0.000 2.728 572 L HA 0.260 4.598 4.340 -0.003 0.000 0.235 572 L C 1.760 178.778 176.870 0.246 0.000 1.197 572 L CA -0.170 54.691 54.840 0.036 0.000 0.992 572 L CB -0.047 41.874 42.059 -0.231 0.000 1.263 572 L HN 0.553 nan 8.230 nan 0.000 0.484 573 A N 0.094 123.032 122.820 0.196 0.000 2.015 573 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 573 A C 2.315 180.003 177.584 0.174 0.000 1.163 573 A CA 1.739 53.860 52.037 0.141 0.000 0.646 573 A CB -0.273 18.777 19.000 0.084 0.000 0.806 573 A HN 0.496 nan 8.150 nan 0.000 0.448 574 S N -2.532 113.321 115.700 0.255 0.000 2.650 574 S HA -0.001 4.467 4.470 -0.003 0.000 0.219 574 S C 1.122 175.735 174.600 0.023 0.000 0.960 574 S CA -0.265 57.992 58.200 0.094 0.000 0.925 574 S CB -0.473 62.714 63.200 -0.022 0.000 0.775 574 S HN 0.719 nan 8.310 nan 0.000 0.525 575 W N 1.973 123.301 121.300 0.046 0.000 3.278 575 W HA 0.347 5.005 4.660 -0.004 0.000 0.308 575 W C 0.860 177.373 176.519 -0.010 0.000 1.253 575 W CA -0.792 56.600 57.345 0.079 0.000 1.759 575 W CB 0.132 29.640 29.460 0.080 0.000 1.093 575 W HN 0.261 nan 8.180 nan 0.000 0.648 576 R N 2.339 122.911 120.500 0.120 0.000 2.449 576 R HA -0.036 4.302 4.340 -0.003 0.000 0.296 576 R C 0.064 176.376 176.300 0.021 0.000 1.047 576 R CA 0.865 56.962 56.100 -0.005 0.000 1.018 576 R CB 0.209 30.507 30.300 -0.003 0.000 0.962 576 R HN -0.045 nan 8.270 nan 0.000 0.428 577 E N 3.742 123.938 120.200 -0.007 0.000 2.069 577 E HA 0.199 4.547 4.350 -0.003 0.000 0.254 577 E C -0.693 175.930 176.600 0.039 0.000 1.088 577 E CA -0.411 56.042 56.400 0.087 0.000 1.017 577 E CB 0.701 30.551 29.700 0.250 0.000 1.226 577 E HN 0.727 nan 8.360 nan 0.000 0.458 578 A N 2.092 124.927 122.820 0.025 0.000 2.462 578 A HA 0.582 4.900 4.320 -0.003 0.000 0.243 578 A C 0.431 178.030 177.584 0.026 0.000 1.076 578 A CA 0.747 52.793 52.037 0.015 0.000 0.773 578 A CB 0.493 19.499 19.000 0.009 0.000 1.010 578 A HN 0.661 nan 8.150 nan 0.000 0.493 579 S N 0.000 115.713 115.700 0.022 0.000 2.498 579 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 579 S CA 0.000 nan 58.200 nan 0.000 1.107 579 S CB 0.000 nan 63.200 nan 0.000 0.593 579 S HN 0.000 nan 8.310 nan 0.000 0.517