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 1dnw_1_C DATA FIRST_RESID 113 DATA SEQUENCE VNcETScVQQ PPcFPLKIPP NDPRIKNQAD cIPFFRSXPA CPGSNITIRN DATA SEQUENCE QINALTSFVD ASMVYGSEEP LARNLRNMSN QLGLLAVNQR FQDNGRALLP DATA SEQUENCE FDNLHDDPcL LTNRSARIPc FLAGDTRSSE MPELTSMHTL LLREHNRLAT DATA SEQUENCE ELKSLNPRWD GERLYQEARK IVGAMVQIIT YRDYLPLVLG PTAMRKYLPT DATA SEQUENCE YRSYNDSVDP RIANVFTNAF RYGHTLIQPF MFRLDNRYQP MEPNPRVPLS DATA SEQUENCE RVFFASWRVV LEGGIDPILR GLMATPAKLN RQNQIAVDEI RERLFEQVMR DATA SEQUENCE IGLDLPALNM QRSRDHGLPG YNAWRRFcGL PQPETVGQLG TVLRNLKLAR DATA SEQUENCE KLMEQYGTPN NIDIWMGGVS EPLKRKGRVG PLLAcIIGTQ FRKLRDGDRF DATA SEQUENCE WWENEGVFSM QQRQALAQIS LPRIIcDNTG ITTVSKNNIF MSNSYPRDFV DATA SEQUENCE NcSTLPALNL ASWREA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 113 V HA 0.000 nan 4.120 nan 0.000 0.244 113 V C 0.000 176.085 176.094 -0.015 0.000 1.182 113 V CA 0.000 62.303 62.300 0.006 0.000 1.235 113 V CB 0.000 31.838 31.823 0.025 0.000 1.184 114 N N 0.702 119.410 118.700 0.013 0.000 2.639 114 N HA -0.214 4.501 4.740 -0.041 0.000 0.305 114 N C 0.698 176.123 175.510 -0.141 0.000 1.282 114 N CA 0.974 54.030 53.050 0.010 0.000 0.691 114 N CB -0.289 38.221 38.487 0.038 0.000 1.022 114 N HN 0.741 nan 8.380 nan 0.000 0.531 115 c N 2.313 120.638 118.600 -0.459 0.000 2.449 115 c HA -0.052 4.493 4.570 -0.041 0.000 0.283 115 c C 1.952 175.806 174.090 -0.393 0.000 1.453 115 c CA 0.323 56.252 56.329 -0.665 0.000 1.779 115 c CB -0.700 40.921 42.510 -1.480 0.000 1.779 115 c HN 0.694 nan 8.230 nan 0.000 0.546 116 E N 0.595 120.690 120.200 -0.176 0.000 2.318 116 E HA -0.074 4.252 4.350 -0.041 0.000 0.193 116 E C 1.936 178.531 176.600 -0.009 0.000 0.998 116 E CA 1.463 57.861 56.400 -0.003 0.000 0.859 116 E CB -0.025 29.751 29.700 0.126 0.000 0.812 116 E HN 0.820 nan 8.360 nan 0.000 0.492 117 T N -2.163 112.376 114.554 -0.024 0.000 3.040 117 T HA 0.137 4.463 4.350 -0.041 0.000 0.266 117 T C 0.464 175.149 174.700 -0.025 0.000 1.005 117 T CA -0.152 61.939 62.100 -0.015 0.000 0.906 117 T CB 0.522 69.389 68.868 -0.002 0.000 1.082 117 T HN 0.040 nan 8.240 nan 0.000 0.531 118 S N -1.039 114.635 115.700 -0.043 0.000 2.607 118 S HA 0.516 4.961 4.470 -0.041 0.000 0.273 118 S C -0.162 174.410 174.600 -0.046 0.000 1.148 118 S CA -0.730 57.448 58.200 -0.037 0.000 0.833 118 S CB 1.440 64.621 63.200 -0.030 0.000 1.130 118 S HN 0.192 nan 8.310 nan 0.000 0.470 119 c N 1.864 120.443 118.600 -0.034 0.000 2.881 119 c HA 0.443 4.989 4.570 -0.041 0.000 0.290 119 c C 0.288 174.365 174.090 -0.022 0.000 1.362 119 c CA -0.361 55.947 56.329 -0.034 0.000 1.757 119 c CB -1.211 41.280 42.510 -0.032 0.000 2.265 119 c HN 0.661 nan 8.230 nan 0.000 0.600 120 V N 2.292 122.195 119.914 -0.018 0.000 2.521 120 V HA 0.037 4.133 4.120 -0.041 0.000 0.286 120 V C 0.504 176.603 176.094 0.010 0.000 1.034 120 V CA 0.521 62.819 62.300 -0.004 0.000 1.045 120 V CB 0.649 32.469 31.823 -0.005 0.000 0.974 120 V HN 0.528 nan 8.190 nan 0.000 0.480 121 Q N 6.079 125.897 119.800 0.030 0.000 2.472 121 Q HA 0.336 4.652 4.340 -0.041 0.000 0.227 121 Q C -0.269 175.765 176.000 0.056 0.000 1.156 121 Q CA -0.304 55.540 55.803 0.068 0.000 0.924 121 Q CB 0.308 29.106 28.738 0.100 0.000 1.354 121 Q HN 0.903 nan 8.270 nan 0.000 0.525 122 Q N 2.140 121.970 119.800 0.049 0.000 2.435 122 Q HA 0.587 4.903 4.340 -0.041 0.000 0.282 122 Q C -2.885 173.142 176.000 0.045 0.000 1.020 122 Q CA -2.520 53.306 55.803 0.037 0.000 0.820 122 Q CB 1.414 30.166 28.738 0.023 0.000 1.436 122 Q HN 0.252 nan 8.270 nan 0.000 0.395 123 P HA -0.016 nan 4.420 nan 0.000 0.263 123 P C -1.972 175.364 177.300 0.060 0.000 1.175 123 P CA -0.360 62.773 63.100 0.055 0.000 0.761 123 P CB 0.236 31.961 31.700 0.042 0.000 0.794 124 P HA 0.139 nan 4.420 nan 0.000 0.259 124 P C -0.775 176.613 177.300 0.147 0.000 1.530 124 P CA 0.023 63.199 63.100 0.126 0.000 1.022 124 P CB 0.052 31.857 31.700 0.174 0.000 1.514 125 c N 0.218 118.871 118.600 0.089 0.000 2.398 125 c HA 0.535 5.081 4.570 -0.041 0.000 0.364 125 c C 0.278 174.537 174.090 0.282 0.000 1.219 125 c CA -0.367 56.024 56.329 0.103 0.000 2.312 125 c CB -0.399 42.086 42.510 -0.042 0.000 2.428 125 c HN 0.306 nan 8.230 nan 0.000 0.564 126 F N 3.933 123.988 119.950 0.175 0.000 2.664 126 F HA 0.349 4.846 4.527 -0.051 0.000 0.353 126 F C -2.419 173.383 175.800 0.004 0.000 1.498 126 F CA -2.852 55.201 58.000 0.089 0.000 1.109 126 F CB 0.323 39.383 39.000 0.101 0.000 1.728 126 F HN 0.407 nan 8.300 nan 0.000 0.580 127 P HA 0.024 nan 4.420 nan 0.000 0.266 127 P C -0.424 176.664 177.300 -0.354 0.000 1.195 127 P CA -0.051 62.969 63.100 -0.133 0.000 0.768 127 P CB 1.295 32.954 31.700 -0.068 0.000 0.838 128 L N 3.629 124.656 121.223 -0.327 0.000 2.361 128 L HA 0.177 4.493 4.340 -0.041 0.000 0.278 128 L C 1.339 178.076 176.870 -0.220 0.000 1.113 128 L CA 0.424 55.049 54.840 -0.358 0.000 0.849 128 L CB -0.420 41.469 42.059 -0.283 0.000 1.155 128 L HN 0.255 nan 8.230 nan 0.000 0.452 129 K N 3.257 123.530 120.400 -0.210 0.000 2.319 129 K HA 0.311 4.606 4.320 -0.041 0.000 0.265 129 K C -0.446 176.088 176.600 -0.109 0.000 1.000 129 K CA -0.464 55.745 56.287 -0.129 0.000 0.943 129 K CB 0.708 33.145 32.500 -0.105 0.000 0.950 129 K HN 0.318 nan 8.250 nan 0.000 0.485 130 I N 4.604 125.126 120.570 -0.080 0.000 2.359 130 I HA 0.240 4.386 4.170 -0.041 0.000 0.294 130 I C -1.813 174.269 176.117 -0.058 0.000 0.987 130 I CA -3.141 58.118 61.300 -0.068 0.000 1.225 130 I CB 0.656 38.623 38.000 -0.055 0.000 1.366 130 I HN 0.484 nan 8.210 nan 0.000 0.466 131 P HA 0.314 nan 4.420 nan 0.000 0.274 131 P C -2.778 174.498 177.300 -0.040 0.000 1.237 131 P CA -1.589 61.480 63.100 -0.051 0.000 0.793 131 P CB -0.172 31.494 31.700 -0.056 0.000 0.977 132 P HA 0.084 nan 4.420 nan 0.000 0.268 132 P C -0.287 176.998 177.300 -0.026 0.000 1.204 132 P CA 0.377 63.461 63.100 -0.027 0.000 0.768 132 P CB -0.326 31.360 31.700 -0.024 0.000 0.842 133 N N -0.844 117.843 118.700 -0.023 0.000 2.776 133 N HA -0.187 4.528 4.740 -0.041 0.000 0.249 133 N C -0.216 175.281 175.510 -0.022 0.000 1.111 133 N CA 0.336 53.374 53.050 -0.020 0.000 0.711 133 N CB -1.301 37.175 38.487 -0.018 0.000 1.065 133 N HN 0.591 nan 8.380 nan 0.000 0.556 134 D N 0.931 121.315 120.400 -0.026 0.000 2.458 134 D HA -0.009 4.606 4.640 -0.041 0.000 0.243 134 D C -0.925 175.361 176.300 -0.023 0.000 1.146 134 D CA -1.253 52.730 54.000 -0.028 0.000 0.877 134 D CB 0.947 41.727 40.800 -0.034 0.000 1.176 134 D HN 0.130 nan 8.370 nan 0.000 0.461 135 P HA -0.103 nan 4.420 nan 0.000 0.225 135 P C 1.018 178.309 177.300 -0.016 0.000 1.148 135 P CA 0.922 64.012 63.100 -0.017 0.000 0.779 135 P CB 0.473 32.164 31.700 -0.015 0.000 0.780 136 R N -0.389 120.100 120.500 -0.020 0.000 2.197 136 R HA 0.232 4.548 4.340 -0.041 0.000 0.188 136 R C 0.976 177.264 176.300 -0.019 0.000 1.015 136 R CA 0.073 56.162 56.100 -0.018 0.000 1.132 136 R CB 0.174 30.462 30.300 -0.020 0.000 1.134 136 R HN -0.018 nan 8.270 nan 0.000 0.560 137 I N 3.396 123.951 120.570 -0.024 0.000 2.241 137 I HA 0.101 4.247 4.170 -0.041 0.000 0.294 137 I C 0.472 176.574 176.117 -0.023 0.000 1.145 137 I CA -0.419 60.866 61.300 -0.025 0.000 1.261 137 I CB 1.357 39.338 38.000 -0.032 0.000 1.475 137 I HN 0.088 nan 8.210 nan 0.000 0.533 138 K N 3.276 123.665 120.400 -0.019 0.000 2.097 138 K HA -0.071 4.224 4.320 -0.041 0.000 0.206 138 K C 0.273 176.863 176.600 -0.018 0.000 1.049 138 K CA 1.021 57.297 56.287 -0.017 0.000 0.933 138 K CB -0.415 32.077 32.500 -0.013 0.000 0.717 138 K HN 0.528 nan 8.250 nan 0.000 0.442 139 N N 2.209 120.898 118.700 -0.018 0.000 2.448 139 N HA 0.019 4.734 4.740 -0.041 0.000 0.250 139 N C 0.723 176.220 175.510 -0.022 0.000 1.136 139 N CA -0.105 52.934 53.050 -0.018 0.000 0.953 139 N CB 0.890 39.367 38.487 -0.016 0.000 1.251 139 N HN 0.121 nan 8.380 nan 0.000 0.502 140 Q N 2.262 122.049 119.800 -0.023 0.000 2.297 140 Q HA -0.182 4.134 4.340 -0.041 0.000 0.208 140 Q C 1.430 177.413 176.000 -0.028 0.000 0.981 140 Q CA 1.174 56.961 55.803 -0.027 0.000 0.876 140 Q CB 0.091 28.814 28.738 -0.024 0.000 0.921 140 Q HN 0.779 nan 8.270 nan 0.000 0.446 141 A N 0.128 122.934 122.820 -0.024 0.000 2.208 141 A HA -0.026 4.270 4.320 -0.041 0.000 0.209 141 A C 0.506 178.074 177.584 -0.026 0.000 1.161 141 A CA 0.368 52.392 52.037 -0.022 0.000 0.782 141 A CB 0.074 19.063 19.000 -0.017 0.000 0.816 141 A HN 0.311 nan 8.150 nan 0.000 0.477 142 D N -0.770 119.613 120.400 -0.029 0.000 2.342 142 D HA 0.475 5.090 4.640 -0.041 0.000 0.284 142 D C 0.688 176.962 176.300 -0.042 0.000 1.198 142 D CA 0.751 54.733 54.000 -0.031 0.000 1.061 142 D CB 0.255 41.039 40.800 -0.027 0.000 1.130 142 D HN 0.604 nan 8.370 nan 0.000 0.541 143 c N -2.105 116.469 118.600 -0.045 0.000 3.233 143 c HA 0.636 5.182 4.570 -0.041 0.000 0.358 143 c C -1.510 172.548 174.090 -0.054 0.000 1.461 143 c CA -0.981 55.312 56.329 -0.060 0.000 1.180 143 c CB 0.024 42.494 42.510 -0.067 0.000 1.604 143 c HN 0.493 nan 8.230 nan 0.000 0.437 144 I N 1.923 122.454 120.570 -0.065 0.000 2.418 144 I HA 0.436 4.581 4.170 -0.041 0.000 0.287 144 I C -2.369 173.739 176.117 -0.015 0.000 1.008 144 I CA -1.915 59.359 61.300 -0.043 0.000 1.104 144 I CB 2.101 40.065 38.000 -0.061 0.000 1.264 144 I HN 0.466 nan 8.210 nan 0.000 0.438 145 P HA -0.003 nan 4.420 nan 0.000 0.264 145 P C -1.086 176.291 177.300 0.128 0.000 1.179 145 P CA 0.505 63.616 63.100 0.019 0.000 0.763 145 P CB 0.207 31.924 31.700 0.028 0.000 0.806 146 F N 3.483 123.363 119.950 -0.117 0.000 2.683 146 F HA 0.415 4.929 4.527 -0.021 0.000 0.333 146 F C -1.775 174.004 175.800 -0.035 0.000 1.160 146 F CA -0.681 57.308 58.000 -0.018 0.000 1.099 146 F CB 0.770 39.735 39.000 -0.058 0.000 1.344 146 F HN 0.062 nan 8.300 nan 0.000 0.534 147 F N 5.412 125.200 119.950 -0.269 0.000 2.420 147 F HA 0.573 5.077 4.527 -0.039 0.000 0.342 147 F C 0.672 176.333 175.800 -0.230 0.000 1.113 147 F CA -0.613 57.315 58.000 -0.120 0.000 1.059 147 F CB 1.274 40.198 39.000 -0.126 0.000 1.128 147 F HN 0.273 nan 8.300 nan 0.000 0.475 148 R N 1.680 122.344 120.500 0.273 0.000 2.643 148 R HA 0.245 4.561 4.340 -0.041 0.000 0.270 148 R C 0.335 176.736 176.300 0.169 0.000 1.061 148 R CA -0.278 56.005 56.100 0.306 0.000 1.107 148 R CB 0.682 31.161 30.300 0.299 0.000 0.999 148 R HN 0.651 nan 8.270 nan 0.000 0.460 152 A N 0.455 123.263 122.820 -0.020 0.000 1.969 152 A HA 0.076 4.371 4.320 -0.041 0.000 0.218 152 A C 0.941 178.522 177.584 -0.004 0.000 1.169 152 A CA 1.595 53.624 52.037 -0.012 0.000 0.635 152 A CB -0.370 18.621 19.000 -0.015 0.000 0.810 152 A HN 0.706 nan 8.150 nan 0.000 0.445 153 C N 1.210 120.508 119.300 -0.004 0.000 2.814 153 C HA 0.555 4.990 4.460 -0.041 0.000 0.269 153 C C -2.879 172.112 174.990 0.002 0.000 1.090 153 C CA -2.519 56.499 59.018 0.000 0.000 1.492 153 C CB -0.561 27.179 27.740 0.000 0.000 1.825 153 C HN 0.282 nan 8.230 nan 0.000 0.442 154 P HA 0.198 nan 4.420 nan 0.000 0.260 154 P C 0.958 178.263 177.300 0.008 0.000 1.172 154 P CA 1.908 65.013 63.100 0.008 0.000 0.760 154 P CB 0.314 32.020 31.700 0.010 0.000 0.773 155 G N 2.186 110.990 108.800 0.008 0.000 2.203 155 G HA2 -0.284 3.652 3.960 -0.041 0.000 0.263 155 G HA3 -0.284 3.652 3.960 -0.041 0.000 0.263 155 G C 0.479 175.381 174.900 0.004 0.000 1.012 155 G CA 0.340 45.444 45.100 0.007 0.000 0.749 155 G HN 0.748 nan 8.290 nan 0.000 0.512 156 S N -0.692 115.010 115.700 0.003 0.000 2.580 156 S HA 0.518 4.963 4.470 -0.041 0.000 0.274 156 S C 1.026 175.627 174.600 0.001 0.000 1.329 156 S CA -0.191 58.010 58.200 0.002 0.000 1.036 156 S CB 0.611 63.812 63.200 0.002 0.000 0.919 156 S HN 0.268 nan 8.310 nan 0.000 0.515 157 N N 3.280 121.980 118.700 0.001 0.000 2.235 157 N HA 0.365 5.080 4.740 -0.041 0.000 0.231 157 N C 0.401 175.911 175.510 0.000 0.000 1.177 157 N CA 0.080 53.130 53.050 -0.000 0.000 0.874 157 N CB 0.254 38.742 38.487 0.000 0.000 1.097 157 N HN 0.578 nan 8.380 nan 0.000 0.518 158 I N -0.760 119.810 120.570 0.001 0.000 3.673 158 I HA 0.020 4.166 4.170 -0.041 0.000 0.281 158 I C 0.628 176.746 176.117 0.001 0.000 1.182 158 I CA 0.368 61.668 61.300 0.001 0.000 1.391 158 I CB 0.179 38.181 38.000 0.002 0.000 1.383 158 I HN -0.030 nan 8.210 nan 0.000 0.456 159 T N 1.079 115.634 114.554 0.001 0.000 2.913 159 T HA 0.438 4.764 4.350 -0.041 0.000 0.297 159 T C -0.119 174.581 174.700 -0.001 0.000 1.029 159 T CA -0.314 61.787 62.100 0.000 0.000 1.104 159 T CB 1.072 69.940 68.868 0.000 0.000 0.964 159 T HN 0.028 nan 8.240 nan 0.000 0.532 160 I N 2.620 123.191 120.570 0.000 0.000 2.337 160 I HA 0.240 4.385 4.170 -0.041 0.000 0.291 160 I C 1.223 177.339 176.117 -0.002 0.000 1.046 160 I CA -0.746 60.554 61.300 0.000 0.000 1.324 160 I CB 0.623 38.624 38.000 0.003 0.000 1.409 160 I HN 0.695 nan 8.210 nan 0.000 0.494 161 R N 5.124 125.622 120.500 -0.004 0.000 2.500 161 R HA -0.083 4.233 4.340 -0.041 0.000 0.281 161 R C -0.477 175.812 176.300 -0.019 0.000 0.953 161 R CA 0.698 56.792 56.100 -0.010 0.000 1.108 161 R CB 0.222 30.517 30.300 -0.009 0.000 0.901 161 R HN 0.628 nan 8.270 nan 0.000 0.410 162 N N 1.769 120.449 118.700 -0.034 0.000 2.455 162 N HA 0.246 4.961 4.740 -0.041 0.000 0.278 162 N C -1.579 173.872 175.510 -0.099 0.000 1.291 162 N CA -0.632 52.384 53.050 -0.057 0.000 0.780 162 N CB 1.792 40.261 38.487 -0.030 0.000 1.520 162 N HN 0.475 nan 8.380 nan 0.000 0.486 163 Q N 0.100 119.802 119.800 -0.162 0.000 2.286 163 Q HA 0.650 4.965 4.340 -0.041 0.000 0.250 163 Q C -0.497 175.454 176.000 -0.081 0.000 1.021 163 Q CA -0.410 55.282 55.803 -0.184 0.000 0.930 163 Q CB 1.483 29.949 28.738 -0.453 0.000 1.266 163 Q HN 0.544 nan 8.270 nan 0.000 0.491 164 I N 0.699 121.242 120.570 -0.045 0.000 2.530 164 I HA 0.376 4.521 4.170 -0.041 0.000 0.297 164 I C -0.641 175.484 176.117 0.014 0.000 1.011 164 I CA -0.995 60.298 61.300 -0.010 0.000 1.107 164 I CB 1.776 39.774 38.000 -0.004 0.000 1.285 164 I HN 0.403 nan 8.210 nan 0.000 0.436 165 N N 3.674 122.383 118.700 0.015 0.000 2.469 165 N HA 0.389 5.105 4.740 -0.041 0.000 0.253 165 N C 0.303 175.826 175.510 0.023 0.000 0.970 165 N CA -0.326 52.740 53.050 0.026 0.000 0.940 165 N CB 1.861 40.355 38.487 0.011 0.000 1.128 165 N HN 0.744 nan 8.380 nan 0.000 0.503 166 A N 4.059 126.898 122.820 0.032 0.000 2.206 166 A HA 0.171 4.466 4.320 -0.041 0.000 0.211 166 A C 0.590 178.198 177.584 0.040 0.000 1.158 166 A CA 0.598 52.654 52.037 0.032 0.000 0.761 166 A CB -0.212 18.806 19.000 0.030 0.000 0.801 166 A HN 0.621 nan 8.150 nan 0.000 0.473 167 L N -1.117 120.132 121.223 0.042 0.000 2.286 167 L HA 0.431 4.747 4.340 -0.041 0.000 0.265 167 L C 0.523 177.415 176.870 0.036 0.000 1.012 167 L CA -0.885 53.986 54.840 0.053 0.000 0.818 167 L CB 1.556 43.654 42.059 0.066 0.000 1.337 167 L HN 0.152 nan 8.230 nan 0.000 0.438 168 T N -2.820 111.771 114.554 0.063 0.000 2.884 168 T HA 0.092 4.418 4.350 -0.041 0.000 0.298 168 T C 1.067 175.748 174.700 -0.032 0.000 0.998 168 T CA -0.138 61.995 62.100 0.055 0.000 1.124 168 T CB 1.255 70.237 68.868 0.192 0.000 0.931 168 T HN 0.763 nan 8.240 nan 0.000 0.531 169 S N 2.253 117.808 115.700 -0.242 0.000 2.428 169 S HA 0.052 4.497 4.470 -0.041 0.000 0.230 169 S C 0.462 174.915 174.600 -0.246 0.000 1.014 169 S CA -0.322 57.690 58.200 -0.314 0.000 0.957 169 S CB -0.827 62.092 63.200 -0.469 0.000 0.784 169 S HN 0.635 nan 8.310 nan 0.000 0.499 170 F N 2.157 122.153 119.950 0.076 0.000 2.545 170 F HA 0.264 4.768 4.527 -0.040 0.000 0.348 170 F C 0.667 176.565 175.800 0.164 0.000 1.163 170 F CA -1.023 57.057 58.000 0.133 0.000 1.331 170 F CB 0.250 39.342 39.000 0.154 0.000 1.138 170 F HN -0.169 nan 8.300 nan 0.000 0.602 171 V N 2.854 123.036 119.914 0.447 0.000 2.229 171 V HA 0.069 4.164 4.120 -0.041 0.000 0.245 171 V C -0.003 176.290 176.094 0.332 0.000 1.243 171 V CA -0.060 62.473 62.300 0.388 0.000 1.176 171 V CB -0.823 31.319 31.823 0.532 0.000 1.323 171 V HN 0.779 nan 8.190 nan 0.000 0.499 172 D N 2.589 123.155 120.400 0.277 0.000 2.535 172 D HA 0.294 4.909 4.640 -0.041 0.000 0.229 172 D C 0.968 177.395 176.300 0.212 0.000 1.238 172 D CA 0.098 54.225 54.000 0.211 0.000 0.824 172 D CB 0.436 41.348 40.800 0.187 0.000 1.045 172 D HN 0.572 nan 8.370 nan 0.000 0.500 173 A N 0.821 123.765 122.820 0.206 0.000 2.832 173 A HA -0.247 4.048 4.320 -0.041 0.000 0.280 173 A C 1.753 179.469 177.584 0.221 0.000 1.464 173 A CA 1.136 53.287 52.037 0.190 0.000 0.804 173 A CB -2.618 16.526 19.000 0.241 0.000 1.020 173 A HN 0.761 nan 8.150 nan 0.000 0.563 174 S N -0.429 115.393 115.700 0.202 0.000 2.474 174 S HA -0.156 4.289 4.470 -0.041 0.000 0.235 174 S C 1.830 176.512 174.600 0.136 0.000 0.997 174 S CA 1.372 59.689 58.200 0.194 0.000 0.949 174 S CB -0.516 62.787 63.200 0.171 0.000 0.766 174 S HN 1.534 nan 8.310 nan 0.000 0.517 175 M N 0.790 120.452 119.600 0.104 0.000 2.476 175 M HA 0.147 4.602 4.480 -0.041 0.000 0.262 175 M C 1.484 177.854 176.300 0.116 0.000 1.079 175 M CA 0.943 56.322 55.300 0.131 0.000 1.104 175 M CB -1.320 31.336 32.600 0.093 0.000 1.409 175 M HN 0.232 nan 8.290 nan 0.000 0.467 176 V N -0.295 119.583 119.914 -0.061 0.000 2.581 176 V HA -0.093 4.002 4.120 -0.041 0.000 0.240 176 V C 1.822 177.678 176.094 -0.397 0.000 1.054 176 V CA 1.027 63.155 62.300 -0.288 0.000 1.076 176 V CB -0.749 30.707 31.823 -0.612 0.000 0.748 176 V HN 0.281 nan 8.190 nan 0.000 0.474 177 Y N 1.009 121.337 120.300 0.046 0.000 2.503 177 Y HA 0.526 5.052 4.550 -0.041 0.000 0.278 177 Y C 1.381 177.328 175.900 0.078 0.000 1.111 177 Y CA 0.449 58.587 58.100 0.063 0.000 1.270 177 Y CB -0.126 38.370 38.460 0.060 0.000 1.063 177 Y HN 0.342 nan 8.280 nan 0.000 0.548 178 G N -0.448 108.457 108.800 0.174 0.000 2.675 178 G HA2 -0.128 3.808 3.960 -0.041 0.000 0.686 178 G HA3 -0.128 3.808 3.960 -0.041 0.000 0.686 178 G C 0.164 175.145 174.900 0.135 0.000 1.215 178 G CA -0.252 44.927 45.100 0.132 0.000 0.777 178 G HN 0.013 nan 8.290 nan 0.000 0.638 179 S N 0.519 116.281 115.700 0.102 0.000 2.578 179 S HA 0.332 4.777 4.470 -0.041 0.000 0.231 179 S C 0.431 175.075 174.600 0.072 0.000 0.994 179 S CA 0.502 58.758 58.200 0.094 0.000 0.956 179 S CB 0.352 63.605 63.200 0.087 0.000 0.870 179 S HN 0.597 nan 8.310 nan 0.000 0.494 180 E N 0.506 120.744 120.200 0.063 0.000 2.340 180 E HA 0.271 4.597 4.350 -0.041 0.000 0.273 180 E C -0.030 176.595 176.600 0.041 0.000 0.891 180 E CA -0.611 55.816 56.400 0.045 0.000 0.757 180 E CB 1.454 31.175 29.700 0.034 0.000 1.231 180 E HN -0.028 nan 8.360 nan 0.000 0.439 181 E N 1.215 121.433 120.200 0.029 0.000 2.038 181 E HA -0.147 4.179 4.350 -0.041 0.000 0.195 181 E C -0.958 175.647 176.600 0.009 0.000 1.000 181 E CA 1.507 57.917 56.400 0.018 0.000 0.803 181 E CB -1.038 28.668 29.700 0.010 0.000 0.750 181 E HN 0.346 nan 8.360 nan 0.000 0.448 182 P HA -0.157 nan 4.420 nan 0.000 0.215 182 P C 1.783 179.086 177.300 0.005 0.000 1.157 182 P CA 0.850 63.950 63.100 0.001 0.000 0.868 182 P CB -0.101 31.600 31.700 0.001 0.000 0.788 183 L N -0.176 121.056 121.223 0.015 0.000 2.017 183 L HA -0.112 4.203 4.340 -0.041 0.000 0.208 183 L C 2.208 179.096 176.870 0.031 0.000 1.073 183 L CA 2.227 57.081 54.840 0.023 0.000 0.745 183 L CB -1.601 40.478 42.059 0.032 0.000 0.894 183 L HN -0.112 nan 8.230 nan 0.000 0.432 184 A N -0.351 122.495 122.820 0.043 0.000 1.940 184 A HA -0.275 4.021 4.320 -0.041 0.000 0.219 184 A C 2.552 180.135 177.584 -0.002 0.000 1.176 184 A CA 1.964 54.039 52.037 0.064 0.000 0.631 184 A CB -0.689 18.362 19.000 0.085 0.000 0.814 184 A HN 0.557 nan 8.150 nan 0.000 0.446 185 R N -0.445 120.038 120.500 -0.029 0.000 2.090 185 R HA -0.090 4.226 4.340 -0.041 0.000 0.228 185 R C 1.513 177.786 176.300 -0.045 0.000 1.110 185 R CA 1.482 57.543 56.100 -0.066 0.000 0.973 185 R CB -0.199 30.071 30.300 -0.050 0.000 0.869 185 R HN 0.494 nan 8.270 nan 0.000 0.440 186 N N 0.446 119.136 118.700 -0.016 0.000 2.331 186 N HA -0.084 4.631 4.740 -0.041 0.000 0.180 186 N C 1.455 176.967 175.510 0.003 0.000 1.019 186 N CA 0.848 53.895 53.050 -0.004 0.000 0.881 186 N CB 0.032 38.523 38.487 0.006 0.000 0.972 186 N HN 0.276 nan 8.380 nan 0.000 0.435 187 L N 0.097 121.325 121.223 0.009 0.000 2.478 187 L HA 0.048 4.364 4.340 -0.041 0.000 0.223 187 L C 0.629 177.507 176.870 0.014 0.000 1.140 187 L CA 0.404 55.254 54.840 0.017 0.000 0.842 187 L CB 0.053 42.132 42.059 0.032 0.000 0.953 187 L HN -0.041 nan 8.230 nan 0.000 0.452 188 R N 0.376 120.868 120.500 -0.014 0.000 2.500 188 R HA 0.168 4.484 4.340 -0.041 0.000 0.277 188 R C 0.040 176.335 176.300 -0.008 0.000 1.026 188 R CA -0.658 55.425 56.100 -0.027 0.000 1.058 188 R CB 0.608 30.810 30.300 -0.163 0.000 1.078 188 R HN -0.125 nan 8.270 nan 0.000 0.509 189 N N 2.877 121.591 118.700 0.023 0.000 2.439 189 N HA 0.035 4.750 4.740 -0.041 0.000 0.243 189 N C -0.007 175.510 175.510 0.012 0.000 1.088 189 N CA 0.000 53.066 53.050 0.026 0.000 0.940 189 N CB 0.781 39.299 38.487 0.051 0.000 1.180 189 N HN 0.507 nan 8.380 nan 0.000 0.505 190 M N 1.390 120.988 119.600 -0.003 0.000 2.431 190 M HA 0.101 4.556 4.480 -0.041 0.000 0.237 190 M C 1.004 177.305 176.300 0.002 0.000 1.130 190 M CA 0.149 55.443 55.300 -0.010 0.000 1.002 190 M CB -0.571 32.015 32.600 -0.023 0.000 1.524 190 M HN 0.296 nan 8.290 nan 0.000 0.482 191 S N 1.899 117.605 115.700 0.010 0.000 2.607 191 S HA 0.012 4.458 4.470 -0.041 0.000 0.224 191 S C 0.495 175.104 174.600 0.016 0.000 0.969 191 S CA 0.240 58.447 58.200 0.011 0.000 0.927 191 S CB -0.317 62.890 63.200 0.012 0.000 0.772 191 S HN 0.734 nan 8.310 nan 0.000 0.533 192 N N -0.697 118.016 118.700 0.022 0.000 3.364 192 N HA 0.208 4.924 4.740 -0.041 0.000 0.294 192 N C -1.117 174.414 175.510 0.035 0.000 1.562 192 N CA -0.806 52.261 53.050 0.028 0.000 0.862 192 N CB 0.335 38.841 38.487 0.032 0.000 1.691 192 N HN -0.314 nan 8.380 nan 0.000 0.572 193 Q N -0.084 119.742 119.800 0.043 0.000 2.225 193 Q HA 0.373 4.688 4.340 -0.041 0.000 0.259 193 Q C 0.218 176.264 176.000 0.077 0.000 0.872 193 Q CA 0.016 55.852 55.803 0.055 0.000 1.042 193 Q CB 0.057 28.827 28.738 0.053 0.000 1.142 193 Q HN 0.626 nan 8.270 nan 0.000 0.463 194 L N -0.990 120.279 121.223 0.078 0.000 2.591 194 L HA 0.166 4.482 4.340 -0.041 0.000 0.228 194 L C 1.093 178.039 176.870 0.127 0.000 1.133 194 L CA 0.334 55.228 54.840 0.091 0.000 0.880 194 L CB -0.054 42.048 42.059 0.072 0.000 1.033 194 L HN 0.360 nan 8.230 nan 0.000 0.450 195 G N 1.332 110.224 108.800 0.154 0.000 2.283 195 G HA2 -0.279 3.656 3.960 -0.041 0.000 0.280 195 G HA3 -0.279 3.656 3.960 -0.041 0.000 0.280 195 G C 0.126 175.253 174.900 0.378 0.000 1.029 195 G CA 0.193 45.446 45.100 0.255 0.000 0.840 195 G HN 0.268 nan 8.290 nan 0.000 0.505 196 L N -1.163 120.227 121.223 0.279 0.000 2.416 196 L HA 0.660 4.975 4.340 -0.041 0.000 0.262 196 L C 1.094 178.134 176.870 0.283 0.000 1.093 196 L CA -1.151 53.880 54.840 0.318 0.000 0.801 196 L CB 1.002 43.168 42.059 0.177 0.000 1.191 196 L HN 0.010 nan 8.230 nan 0.000 0.459 197 L N 1.252 122.618 121.223 0.239 0.000 2.307 197 L HA 0.475 4.790 4.340 -0.041 0.000 0.282 197 L C 0.465 177.374 176.870 0.065 0.000 1.051 197 L CA -0.560 54.337 54.840 0.095 0.000 0.804 197 L CB 1.565 43.611 42.059 -0.022 0.000 1.197 197 L HN 0.708 nan 8.230 nan 0.000 0.431 198 A N 3.091 125.933 122.820 0.036 0.000 2.520 198 A HA 0.422 4.717 4.320 -0.041 0.000 0.235 198 A C -0.117 177.473 177.584 0.010 0.000 1.065 198 A CA -0.168 51.883 52.037 0.023 0.000 0.764 198 A CB 0.241 19.251 19.000 0.016 0.000 1.002 198 A HN 0.589 nan 8.150 nan 0.000 0.502 199 V N 0.605 120.521 119.914 0.004 0.000 3.046 199 V HA 0.568 4.663 4.120 -0.041 0.000 0.316 199 V C 0.033 176.110 176.094 -0.028 0.000 1.104 199 V CA -1.224 61.068 62.300 -0.013 0.000 1.006 199 V CB 1.515 33.334 31.823 -0.006 0.000 1.058 199 V HN 0.912 nan 8.190 nan 0.000 0.440 200 N N 1.906 120.574 118.700 -0.054 0.000 2.411 200 N HA 0.083 4.799 4.740 -0.041 0.000 0.261 200 N C 0.773 176.247 175.510 -0.059 0.000 1.248 200 N CA 0.098 53.089 53.050 -0.098 0.000 0.885 200 N CB 0.695 39.102 38.487 -0.134 0.000 1.062 200 N HN 0.735 nan 8.380 nan 0.000 0.471 201 Q N 2.350 122.114 119.800 -0.060 0.000 2.392 201 Q HA 0.083 4.399 4.340 -0.041 0.000 0.203 201 Q C 0.829 176.775 176.000 -0.091 0.000 0.917 201 Q CA 0.658 56.432 55.803 -0.048 0.000 0.939 201 Q CB 0.412 29.136 28.738 -0.024 0.000 1.063 201 Q HN 0.628 nan 8.270 nan 0.000 0.516 202 R N -1.262 119.156 120.500 -0.137 0.000 2.221 202 R HA 0.230 4.546 4.340 -0.041 0.000 0.195 202 R C -0.101 175.812 176.300 -0.645 0.000 0.956 202 R CA 0.379 56.253 56.100 -0.376 0.000 1.064 202 R CB 0.817 30.894 30.300 -0.372 0.000 1.049 202 R HN 0.010 nan 8.270 nan 0.000 0.534 203 F N 0.160 120.113 119.950 0.005 0.000 2.588 203 F HA 0.435 4.938 4.527 -0.041 0.000 0.314 203 F C -0.194 175.606 175.800 0.000 0.000 1.069 203 F CA -0.864 57.154 58.000 0.030 0.000 0.931 203 F CB 1.959 41.011 39.000 0.087 0.000 1.260 203 F HN -0.321 nan 8.300 nan 0.000 0.465 204 Q N 0.396 120.328 119.800 0.221 0.000 2.421 204 Q HA 0.293 4.609 4.340 -0.041 0.000 0.280 204 Q C -1.878 174.187 176.000 0.108 0.000 1.085 204 Q CA -1.059 54.812 55.803 0.113 0.000 0.807 204 Q CB 3.101 31.877 28.738 0.064 0.000 1.405 204 Q HN 0.513 nan 8.270 nan 0.000 0.419 205 D N 1.905 122.339 120.400 0.057 0.000 2.485 205 D HA 0.128 4.744 4.640 -0.041 0.000 0.229 205 D C -0.611 175.702 176.300 0.022 0.000 1.101 205 D CA -0.153 53.868 54.000 0.034 0.000 0.906 205 D CB -0.030 40.772 40.800 0.005 0.000 1.019 205 D HN 0.489 nan 8.370 nan 0.000 0.516 206 N N 3.309 122.026 118.700 0.029 0.000 2.716 206 N HA -0.203 4.513 4.740 -0.041 0.000 0.250 206 N C 1.018 176.537 175.510 0.015 0.000 1.033 206 N CA 1.372 54.433 53.050 0.019 0.000 0.727 206 N CB -1.200 37.290 38.487 0.006 0.000 0.950 206 N HN 0.823 nan 8.380 nan 0.000 0.541 207 G N -1.428 107.385 108.800 0.021 0.000 2.176 207 G HA2 -0.344 3.592 3.960 -0.041 0.000 0.253 207 G HA3 -0.344 3.592 3.960 -0.041 0.000 0.253 207 G C 0.125 175.031 174.900 0.010 0.000 0.979 207 G CA 0.514 45.623 45.100 0.015 0.000 0.641 207 G HN 0.569 nan 8.290 nan 0.000 0.530 208 R N 0.358 120.864 120.500 0.009 0.000 2.604 208 R HA 0.726 5.042 4.340 -0.041 0.000 0.287 208 R C 0.649 176.949 176.300 -0.000 0.000 0.970 208 R CA -0.176 55.925 56.100 0.000 0.000 0.946 208 R CB 1.420 31.715 30.300 -0.008 0.000 1.127 208 R HN 0.495 nan 8.270 nan 0.000 0.473 209 A N 2.937 125.753 122.820 -0.008 0.000 2.483 209 A HA 0.269 4.565 4.320 -0.041 0.000 0.238 209 A C -0.213 177.347 177.584 -0.040 0.000 1.070 209 A CA 0.169 52.197 52.037 -0.015 0.000 0.770 209 A CB 0.226 19.218 19.000 -0.013 0.000 1.008 209 A HN 0.556 nan 8.150 nan 0.000 0.497 210 L N 1.062 122.255 121.223 -0.050 0.000 2.333 210 L HA 0.447 4.763 4.340 -0.041 0.000 0.263 210 L C -0.348 176.438 176.870 -0.139 0.000 1.014 210 L CA -0.866 53.907 54.840 -0.112 0.000 0.820 210 L CB 1.691 43.731 42.059 -0.031 0.000 1.352 210 L HN 0.633 nan 8.230 nan 0.000 0.421 211 L N 2.932 123.990 121.223 -0.275 0.000 2.461 211 L HA 0.239 4.554 4.340 -0.041 0.000 0.272 211 L C -1.948 174.931 176.870 0.014 0.000 1.197 211 L CA -1.444 53.301 54.840 -0.158 0.000 0.836 211 L CB 0.225 42.127 42.059 -0.261 0.000 1.105 211 L HN 0.321 nan 8.230 nan 0.000 0.477 212 P HA 0.063 nan 4.420 nan 0.000 0.275 212 P C -0.881 176.496 177.300 0.128 0.000 1.266 212 P CA -0.164 62.929 63.100 -0.012 0.000 0.793 212 P CB 0.470 32.182 31.700 0.021 0.000 1.074 213 F N -0.419 119.633 119.950 0.170 0.000 2.384 213 F HA 0.186 4.689 4.527 -0.041 0.000 0.338 213 F C 1.526 177.356 175.800 0.049 0.000 1.103 213 F CA -0.473 57.569 58.000 0.069 0.000 1.157 213 F CB 0.649 39.660 39.000 0.018 0.000 1.167 213 F HN 0.218 nan 8.300 nan 0.000 0.529 214 D N 1.086 121.629 120.400 0.237 0.000 2.423 214 D HA 0.068 4.684 4.640 -0.041 0.000 0.255 214 D C -0.898 175.448 176.300 0.077 0.000 1.174 214 D CA -0.206 53.867 54.000 0.122 0.000 1.008 214 D CB 0.994 41.843 40.800 0.082 0.000 1.101 214 D HN 0.396 nan 8.370 nan 0.000 0.516 215 N N 1.391 120.116 118.700 0.042 0.000 2.776 215 N HA 0.259 4.975 4.740 -0.041 0.000 0.245 215 N C -1.274 174.236 175.510 0.001 0.000 1.121 215 N CA -0.314 52.751 53.050 0.024 0.000 0.852 215 N CB -0.097 38.407 38.487 0.028 0.000 1.142 215 N HN 0.265 nan 8.380 nan 0.000 0.514 216 L N 1.665 122.887 121.223 -0.002 0.000 2.344 216 L HA 0.410 4.725 4.340 -0.041 0.000 0.272 216 L C 1.421 178.334 176.870 0.072 0.000 1.035 216 L CA -0.948 53.887 54.840 -0.008 0.000 0.807 216 L CB 1.106 43.144 42.059 -0.036 0.000 1.237 216 L HN 0.427 nan 8.230 nan 0.000 0.442 217 H N 0.245 119.281 119.070 -0.057 0.000 2.276 217 H HA -0.027 4.504 4.556 -0.041 0.000 0.301 217 H C 0.037 175.326 175.328 -0.065 0.000 1.073 217 H CA 1.292 57.307 56.048 -0.054 0.000 1.311 217 H CB 0.273 30.006 29.762 -0.049 0.000 1.379 217 H HN 0.465 nan 8.280 nan 0.000 0.494 218 D N 0.967 121.395 120.400 0.047 0.000 2.863 218 D HA 0.034 4.650 4.640 -0.041 0.000 0.323 218 D C -0.557 175.693 176.300 -0.084 0.000 1.286 218 D CA -0.211 53.767 54.000 -0.037 0.000 0.921 218 D CB -0.170 40.603 40.800 -0.046 0.000 1.024 218 D HN 0.260 nan 8.370 nan 0.000 0.505 219 D N 2.222 122.575 120.400 -0.078 0.000 2.554 219 D HA -0.066 4.550 4.640 -0.041 0.000 0.251 219 D C -1.113 175.096 176.300 -0.150 0.000 1.213 219 D CA -0.729 53.204 54.000 -0.113 0.000 0.900 219 D CB 1.443 42.186 40.800 -0.096 0.000 1.135 219 D HN 0.117 nan 8.370 nan 0.000 0.522 220 P HA -0.077 nan 4.420 nan 0.000 0.222 220 P C 1.503 178.714 177.300 -0.148 0.000 1.153 220 P CA 0.314 63.232 63.100 -0.303 0.000 0.798 220 P CB 0.116 31.384 31.700 -0.721 0.000 0.796 221 c N -0.246 118.309 118.600 -0.075 0.000 2.435 221 c HA -0.025 4.520 4.570 -0.041 0.000 0.279 221 c C 2.952 177.050 174.090 0.012 0.000 1.321 221 c CA 0.390 56.745 56.329 0.043 0.000 1.752 221 c CB -1.850 40.668 42.510 0.014 0.000 1.959 221 c HN 0.181 nan 8.230 nan 0.000 0.500 222 L N 0.385 121.569 121.223 -0.065 0.000 2.191 222 L HA -0.134 4.182 4.340 -0.041 0.000 0.212 222 L C 2.405 179.233 176.870 -0.070 0.000 1.103 222 L CA 1.219 56.008 54.840 -0.085 0.000 0.769 222 L CB -0.501 41.494 42.059 -0.106 0.000 0.908 222 L HN 0.416 nan 8.230 nan 0.000 0.438 223 L N -0.570 120.623 121.223 -0.050 0.000 2.217 223 L HA -0.123 4.193 4.340 -0.041 0.000 0.211 223 L C 2.723 179.589 176.870 -0.006 0.000 1.107 223 L CA 1.473 56.290 54.840 -0.039 0.000 0.783 223 L CB -0.988 41.049 42.059 -0.038 0.000 0.919 223 L HN 0.432 nan 8.230 nan 0.000 0.442 224 T N -3.305 111.283 114.554 0.058 0.000 3.007 224 T HA -0.124 4.202 4.350 -0.041 0.000 0.270 224 T C 0.928 175.625 174.700 -0.006 0.000 1.107 224 T CA 0.753 62.938 62.100 0.141 0.000 1.118 224 T CB -0.127 68.940 68.868 0.332 0.000 0.889 224 T HN 0.242 nan 8.240 nan 0.000 0.506 225 N N 0.171 118.744 118.700 -0.213 0.000 2.969 225 N HA 0.200 4.916 4.740 -0.041 0.000 0.230 225 N C 0.429 175.732 175.510 -0.345 0.000 1.397 225 N CA -0.439 52.306 53.050 -0.509 0.000 0.762 225 N CB 0.856 38.516 38.487 -1.378 0.000 1.495 225 N HN 0.139 nan 8.380 nan 0.000 0.583 226 R N -0.036 120.330 120.500 -0.224 0.000 2.117 226 R HA -0.147 4.169 4.340 -0.041 0.000 0.243 226 R C 1.822 178.023 176.300 -0.166 0.000 1.143 226 R CA 2.189 58.192 56.100 -0.162 0.000 0.968 226 R CB -0.003 30.226 30.300 -0.118 0.000 0.863 226 R HN 0.597 nan 8.270 nan 0.000 0.444 227 S N 0.241 115.822 115.700 -0.199 0.000 2.414 227 S HA 0.025 4.470 4.470 -0.041 0.000 0.227 227 S C 2.196 176.696 174.600 -0.167 0.000 1.022 227 S CA 0.642 58.742 58.200 -0.165 0.000 0.958 227 S CB 0.082 63.187 63.200 -0.158 0.000 0.797 227 S HN 0.336 nan 8.310 nan 0.000 0.493 228 A N 1.966 124.636 122.820 -0.250 0.000 2.015 228 A HA 0.114 4.409 4.320 -0.041 0.000 0.219 228 A C 1.399 178.917 177.584 -0.110 0.000 1.163 228 A CA 0.915 52.840 52.037 -0.187 0.000 0.646 228 A CB -0.699 18.131 19.000 -0.283 0.000 0.806 228 A HN 0.586 nan 8.150 nan 0.000 0.448 229 R N -1.778 118.641 120.500 -0.136 0.000 3.627 229 R HA -0.144 4.171 4.340 -0.041 0.000 0.281 229 R C -0.894 175.302 176.300 -0.173 0.000 1.140 229 R CA 0.752 56.777 56.100 -0.125 0.000 0.761 229 R CB -1.901 28.350 30.300 -0.083 0.000 1.181 229 R HN 0.393 nan 8.270 nan 0.000 0.472 230 I N 2.165 122.623 120.570 -0.186 0.000 2.297 230 I HA 0.228 4.373 4.170 -0.041 0.000 0.291 230 I C -1.114 174.748 176.117 -0.425 0.000 1.033 230 I CA -2.613 58.476 61.300 -0.351 0.000 1.253 230 I CB 0.503 38.391 38.000 -0.187 0.000 1.396 230 I HN -0.083 nan 8.210 nan 0.000 0.476 231 P HA 0.148 nan 4.420 nan 0.000 0.277 231 P C -0.243 176.806 177.300 -0.418 0.000 1.276 231 P CA -0.390 62.430 63.100 -0.466 0.000 0.788 231 P CB 0.824 32.255 31.700 -0.448 0.000 1.114 232 c N -0.467 118.010 118.600 -0.206 0.000 2.604 232 c HA 0.327 4.872 4.570 -0.041 0.000 0.396 232 c C 0.874 174.948 174.090 -0.027 0.000 1.282 232 c CA -0.099 56.169 56.329 -0.100 0.000 2.292 232 c CB -1.427 41.092 42.510 0.014 0.000 2.633 232 c HN 0.349 nan 8.230 nan 0.000 0.620 233 F N 1.557 121.611 119.950 0.172 0.000 2.382 233 F HA 0.437 4.939 4.527 -0.041 0.000 0.331 233 F C 0.344 176.181 175.800 0.062 0.000 1.121 233 F CA -0.489 57.605 58.000 0.155 0.000 1.183 233 F CB 0.395 39.434 39.000 0.065 0.000 1.207 233 F HN 0.291 nan 8.300 nan 0.000 0.555 234 L N 2.876 124.262 121.223 0.271 0.000 2.264 234 L HA 0.744 5.059 4.340 -0.041 0.000 0.289 234 L C -0.398 176.510 176.870 0.063 0.000 1.044 234 L CA 0.045 54.962 54.840 0.128 0.000 0.807 234 L CB 0.090 42.215 42.059 0.110 0.000 1.192 234 L HN 0.696 nan 8.230 nan 0.000 0.425 235 A N 3.186 126.013 122.820 0.011 0.000 2.504 235 A HA 0.674 4.970 4.320 -0.041 0.000 0.285 235 A C 0.840 178.433 177.584 0.015 0.000 1.261 235 A CA -0.115 51.907 52.037 -0.025 0.000 0.741 235 A CB 0.477 19.368 19.000 -0.182 0.000 1.327 235 A HN 0.768 nan 8.150 nan 0.000 0.441 236 G N -1.002 107.827 108.800 0.048 0.000 2.443 236 G HA2 0.174 4.110 3.960 -0.041 0.000 0.219 236 G HA3 0.174 4.110 3.960 -0.041 0.000 0.219 236 G C 0.179 175.132 174.900 0.089 0.000 1.131 236 G CA 1.501 46.643 45.100 0.070 0.000 0.775 236 G HN 0.809 nan 8.290 nan 0.000 0.547 237 D N -1.826 118.638 120.400 0.105 0.000 2.498 237 D HA 0.381 4.996 4.640 -0.041 0.000 0.247 237 D C 1.598 177.922 176.300 0.041 0.000 1.070 237 D CA -0.040 54.020 54.000 0.100 0.000 0.842 237 D CB 1.478 42.383 40.800 0.175 0.000 1.361 237 D HN -0.048 nan 8.370 nan 0.000 0.484 238 T N 0.818 115.399 114.554 0.045 0.000 3.025 238 T HA -0.097 4.228 4.350 -0.041 0.000 0.270 238 T C 1.239 175.970 174.700 0.051 0.000 1.126 238 T CA 0.759 62.879 62.100 0.034 0.000 1.105 238 T CB -0.130 68.754 68.868 0.027 0.000 0.884 238 T HN 0.398 nan 8.240 nan 0.000 0.522 239 R N 1.273 121.810 120.500 0.062 0.000 2.388 239 R HA 0.254 4.569 4.340 -0.041 0.000 0.247 239 R C 2.454 178.774 176.300 0.033 0.000 0.931 239 R CA 0.459 56.613 56.100 0.089 0.000 1.082 239 R CB 0.033 30.403 30.300 0.116 0.000 1.135 239 R HN 0.591 nan 8.270 nan 0.000 0.525 240 S N -0.355 115.279 115.700 -0.109 0.000 2.440 240 S HA -0.145 4.300 4.470 -0.041 0.000 0.240 240 S C 1.582 176.157 174.600 -0.040 0.000 1.014 240 S CA 1.504 59.520 58.200 -0.306 0.000 0.980 240 S CB -0.036 62.724 63.200 -0.734 0.000 0.775 240 S HN 0.140 nan 8.310 nan 0.000 0.499 241 S N 0.762 116.507 115.700 0.075 0.000 2.535 241 S HA 0.189 4.634 4.470 -0.041 0.000 0.214 241 S C 1.511 176.074 174.600 -0.061 0.000 0.980 241 S CA -0.030 58.254 58.200 0.140 0.000 0.907 241 S CB -0.143 63.212 63.200 0.259 0.000 0.790 241 S HN 0.523 nan 8.310 nan 0.000 0.510 242 E N 1.820 121.879 120.200 -0.236 0.000 2.169 242 E HA -0.195 4.131 4.350 -0.041 0.000 0.202 242 E C 0.631 177.022 176.600 -0.349 0.000 1.016 242 E CA 1.070 57.051 56.400 -0.698 0.000 0.817 242 E CB 0.010 29.500 29.700 -0.350 0.000 0.736 242 E HN 0.638 nan 8.360 nan 0.000 0.462 243 M N -3.544 116.001 119.600 -0.092 0.000 2.365 243 M HA 0.343 4.799 4.480 -0.041 0.000 0.287 243 M C -2.646 173.648 176.300 -0.009 0.000 1.154 243 M CA -1.704 53.591 55.300 -0.007 0.000 0.941 243 M CB 2.390 35.042 32.600 0.087 0.000 1.704 243 M HN -0.383 nan 8.290 nan 0.000 0.479 244 P HA -0.171 nan 4.420 nan 0.000 0.217 244 P C 0.416 177.709 177.300 -0.012 0.000 1.148 244 P CA 1.770 64.850 63.100 -0.034 0.000 0.834 244 P CB 0.161 31.804 31.700 -0.096 0.000 0.783 245 E N -1.112 119.091 120.200 0.005 0.000 2.150 245 E HA -0.135 4.190 4.350 -0.041 0.000 0.193 245 E C 1.791 178.419 176.600 0.046 0.000 0.985 245 E CA 0.640 57.058 56.400 0.030 0.000 0.814 245 E CB -0.974 28.758 29.700 0.054 0.000 0.752 245 E HN 0.163 nan 8.360 nan 0.000 0.466 246 L N 0.532 121.793 121.223 0.063 0.000 2.044 246 L HA -0.083 4.232 4.340 -0.041 0.000 0.205 246 L C 1.906 178.863 176.870 0.145 0.000 1.075 246 L CA 1.893 56.799 54.840 0.110 0.000 0.747 246 L CB -0.871 41.263 42.059 0.125 0.000 0.903 246 L HN 0.058 nan 8.230 nan 0.000 0.435 247 T N -0.814 113.786 114.554 0.077 0.000 2.759 247 T HA -0.163 4.162 4.350 -0.041 0.000 0.269 247 T C 1.951 176.630 174.700 -0.035 0.000 1.042 247 T CA 1.664 63.768 62.100 0.006 0.000 1.140 247 T CB -0.395 68.458 68.868 -0.025 0.000 0.864 247 T HN 0.398 nan 8.240 nan 0.000 0.455 248 S N 0.947 116.632 115.700 -0.024 0.000 2.402 248 S HA 0.002 4.447 4.470 -0.041 0.000 0.229 248 S C 2.050 176.636 174.600 -0.022 0.000 1.021 248 S CA 0.838 59.014 58.200 -0.040 0.000 0.974 248 S CB -0.240 62.944 63.200 -0.026 0.000 0.800 248 S HN 0.309 nan 8.310 nan 0.000 0.484 249 M N 0.658 120.260 119.600 0.004 0.000 2.200 249 M HA 0.008 4.463 4.480 -0.041 0.000 0.265 249 M C 1.875 178.140 176.300 -0.060 0.000 1.066 249 M CA 1.375 56.661 55.300 -0.024 0.000 1.127 249 M CB -1.463 31.121 32.600 -0.026 0.000 1.379 249 M HN 0.366 nan 8.290 nan 0.000 0.420 250 H N -0.253 118.774 119.070 -0.071 0.000 2.353 250 H HA -0.057 4.474 4.556 -0.041 0.000 0.300 250 H C 1.841 177.091 175.328 -0.129 0.000 1.090 250 H CA 1.980 57.971 56.048 -0.096 0.000 1.327 250 H CB -0.024 29.678 29.762 -0.099 0.000 1.383 250 H HN 0.329 nan 8.280 nan 0.000 0.508 251 T N 1.525 116.062 114.554 -0.029 0.000 2.821 251 T HA -0.110 4.215 4.350 -0.041 0.000 0.267 251 T C 2.193 176.852 174.700 -0.068 0.000 1.046 251 T CA 0.743 62.783 62.100 -0.100 0.000 1.139 251 T CB -0.389 68.383 68.868 -0.161 0.000 0.871 251 T HN 0.083 nan 8.240 nan 0.000 0.454 252 L N 1.144 122.334 121.223 -0.055 0.000 2.012 252 L HA -0.005 4.311 4.340 -0.041 0.000 0.210 252 L C 2.140 178.984 176.870 -0.043 0.000 1.073 252 L CA 1.690 56.504 54.840 -0.045 0.000 0.748 252 L CB -0.653 41.383 42.059 -0.038 0.000 0.891 252 L HN 0.241 nan 8.230 nan 0.000 0.431 253 L N -1.217 119.972 121.223 -0.057 0.000 2.141 253 L HA -0.187 4.129 4.340 -0.041 0.000 0.209 253 L C 2.516 179.359 176.870 -0.044 0.000 1.094 253 L CA 1.211 56.016 54.840 -0.058 0.000 0.763 253 L CB -0.595 41.405 42.059 -0.099 0.000 0.908 253 L HN 0.400 nan 8.230 nan 0.000 0.437 254 L N -0.110 121.078 121.223 -0.060 0.000 2.046 254 L HA -0.204 4.111 4.340 -0.041 0.000 0.208 254 L C 2.855 179.739 176.870 0.024 0.000 1.077 254 L CA 1.496 56.308 54.840 -0.046 0.000 0.747 254 L CB -0.206 41.815 42.059 -0.065 0.000 0.896 254 L HN 0.098 nan 8.230 nan 0.000 0.432 255 R N -0.457 120.043 120.500 0.001 0.000 2.075 255 R HA -0.197 4.119 4.340 -0.041 0.000 0.232 255 R C 2.246 178.557 176.300 0.019 0.000 1.126 255 R CA 1.445 57.550 56.100 0.009 0.000 0.963 255 R CB -0.375 29.917 30.300 -0.014 0.000 0.858 255 R HN 0.375 nan 8.270 nan 0.000 0.435 256 E N 0.358 120.565 120.200 0.011 0.000 2.077 256 E HA -0.237 4.089 4.350 -0.041 0.000 0.193 256 E C 1.739 178.354 176.600 0.024 0.000 0.989 256 E CA 1.741 58.140 56.400 -0.002 0.000 0.800 256 E CB -0.176 29.514 29.700 -0.016 0.000 0.746 256 E HN 0.449 nan 8.360 nan 0.000 0.452 257 H N -0.124 118.941 119.070 -0.010 0.000 2.290 257 H HA -0.069 4.462 4.556 -0.041 0.000 0.298 257 H C 1.696 177.041 175.328 0.029 0.000 1.087 257 H CA 2.325 58.393 56.048 0.033 0.000 1.291 257 H CB -0.215 29.599 29.762 0.086 0.000 1.369 257 H HN 0.136 nan 8.280 nan 0.000 0.492 258 N N 0.275 119.065 118.700 0.151 0.000 2.149 258 N HA -0.153 4.563 4.740 -0.041 0.000 0.188 258 N C 2.006 177.504 175.510 -0.020 0.000 1.019 258 N CA 1.140 54.238 53.050 0.080 0.000 0.857 258 N CB -0.378 38.177 38.487 0.112 0.000 0.997 258 N HN 0.420 nan 8.380 nan 0.000 0.426 259 R N 0.620 121.102 120.500 -0.031 0.000 2.075 259 R HA 0.016 4.332 4.340 -0.041 0.000 0.232 259 R C 2.059 178.302 176.300 -0.096 0.000 1.126 259 R CA 0.800 56.867 56.100 -0.054 0.000 0.963 259 R CB -0.227 30.042 30.300 -0.052 0.000 0.858 259 R HN 0.179 nan 8.270 nan 0.000 0.435 260 L N 0.191 121.331 121.223 -0.138 0.000 1.994 260 L HA -0.142 4.173 4.340 -0.041 0.000 0.208 260 L C 2.744 179.509 176.870 -0.175 0.000 1.071 260 L CA 1.415 56.141 54.840 -0.189 0.000 0.745 260 L CB -0.603 41.321 42.059 -0.226 0.000 0.892 260 L HN 0.299 nan 8.230 nan 0.000 0.431 261 A N -0.483 122.211 122.820 -0.209 0.000 1.940 261 A HA -0.229 4.066 4.320 -0.041 0.000 0.219 261 A C 2.351 179.907 177.584 -0.046 0.000 1.176 261 A CA 2.474 54.435 52.037 -0.127 0.000 0.631 261 A CB -0.976 17.934 19.000 -0.150 0.000 0.814 261 A HN 0.429 nan 8.150 nan 0.000 0.446 262 T N -0.058 114.465 114.554 -0.052 0.000 2.708 262 T HA -0.131 4.195 4.350 -0.041 0.000 0.266 262 T C 1.777 176.448 174.700 -0.048 0.000 1.037 262 T CA 1.563 63.644 62.100 -0.032 0.000 1.146 262 T CB -0.263 68.588 68.868 -0.028 0.000 0.865 262 T HN 0.639 nan 8.240 nan 0.000 0.435 263 E N 0.803 120.958 120.200 -0.075 0.000 2.072 263 E HA -0.027 4.298 4.350 -0.041 0.000 0.191 263 E C 2.269 178.807 176.600 -0.102 0.000 0.985 263 E CA 0.767 57.113 56.400 -0.090 0.000 0.801 263 E CB -0.288 29.342 29.700 -0.116 0.000 0.750 263 E HN 0.427 nan 8.360 nan 0.000 0.452 264 L N 0.940 122.104 121.223 -0.098 0.000 2.131 264 L HA -0.181 4.135 4.340 -0.041 0.000 0.210 264 L C 2.509 179.304 176.870 -0.126 0.000 1.092 264 L CA 0.893 55.672 54.840 -0.103 0.000 0.759 264 L CB -0.260 41.822 42.059 0.039 0.000 0.903 264 L HN 0.016 nan 8.230 nan 0.000 0.435 265 K N 0.168 120.541 120.400 -0.043 0.000 2.097 265 K HA -0.093 4.202 4.320 -0.041 0.000 0.205 265 K C 2.079 178.636 176.600 -0.072 0.000 1.050 265 K CA 1.671 57.944 56.287 -0.024 0.000 0.938 265 K CB -0.152 32.359 32.500 0.018 0.000 0.718 265 K HN 0.099 nan 8.250 nan 0.000 0.442 266 S N 0.496 116.150 115.700 -0.077 0.000 2.387 266 S HA -0.045 4.400 4.470 -0.041 0.000 0.226 266 S C 1.541 176.075 174.600 -0.110 0.000 1.026 266 S CA 0.768 58.923 58.200 -0.076 0.000 0.972 266 S CB -0.271 62.893 63.200 -0.061 0.000 0.814 266 S HN 0.164 nan 8.310 nan 0.000 0.477 267 L N 2.096 123.229 121.223 -0.151 0.000 2.027 267 L HA 0.118 4.433 4.340 -0.041 0.000 0.206 267 L C 0.057 176.755 176.870 -0.286 0.000 1.074 267 L CA 1.605 56.331 54.840 -0.189 0.000 0.745 267 L CB -0.595 41.344 42.059 -0.200 0.000 0.898 267 L HN 0.220 nan 8.230 nan 0.000 0.433 268 N N -0.738 117.704 118.700 -0.430 0.000 2.746 268 N HA 0.219 4.934 4.740 -0.041 0.000 0.250 268 N C -2.112 173.212 175.510 -0.310 0.000 1.146 268 N CA -1.052 51.643 53.050 -0.592 0.000 0.828 268 N CB 1.398 38.940 38.487 -1.575 0.000 1.158 268 N HN 0.018 nan 8.380 nan 0.000 0.519 269 P HA -0.056 nan 4.420 nan 0.000 0.219 269 P C 1.295 178.611 177.300 0.026 0.000 1.146 269 P CA 0.966 64.041 63.100 -0.042 0.000 0.808 269 P CB 0.496 32.175 31.700 -0.035 0.000 0.779 270 R N -2.438 118.089 120.500 0.044 0.000 2.240 270 R HA 0.001 4.316 4.340 -0.041 0.000 0.203 270 R C 0.270 176.735 176.300 0.276 0.000 1.011 270 R CA 0.249 56.429 56.100 0.134 0.000 1.007 270 R CB -0.657 29.721 30.300 0.130 0.000 0.911 270 R HN 0.282 nan 8.270 nan 0.000 0.468 271 W N 3.465 124.782 121.300 0.028 0.000 2.264 271 W HA -0.019 4.616 4.660 -0.041 0.000 0.331 271 W C 0.831 177.369 176.519 0.032 0.000 1.364 271 W CA -1.075 56.290 57.345 0.033 0.000 1.253 271 W CB -0.111 29.373 29.460 0.040 0.000 1.215 271 W HN 0.142 nan 8.180 nan 0.000 0.561 272 D N 0.469 120.983 120.400 0.190 0.000 2.447 272 D HA 0.248 4.864 4.640 -0.041 0.000 0.265 272 D C 1.533 177.900 176.300 0.113 0.000 1.250 272 D CA -0.087 53.984 54.000 0.117 0.000 1.046 272 D CB -0.177 40.660 40.800 0.062 0.000 1.095 272 D HN 0.400 nan 8.370 nan 0.000 0.555 273 G N -0.756 108.096 108.800 0.086 0.000 2.440 273 G HA2 -0.345 3.590 3.960 -0.041 0.000 0.218 273 G HA3 -0.345 3.590 3.960 -0.041 0.000 0.218 273 G C 1.353 176.319 174.900 0.109 0.000 1.154 273 G CA 1.262 46.420 45.100 0.096 0.000 0.767 273 G HN 0.615 nan 8.290 nan 0.000 0.552 274 E N 0.480 120.715 120.200 0.057 0.000 2.077 274 E HA -0.126 4.199 4.350 -0.041 0.000 0.193 274 E C 2.472 179.106 176.600 0.055 0.000 0.989 274 E CA 1.204 57.637 56.400 0.055 0.000 0.800 274 E CB -0.245 29.454 29.700 -0.002 0.000 0.746 274 E HN 0.306 nan 8.360 nan 0.000 0.452 275 R N 0.014 120.491 120.500 -0.039 0.000 2.073 275 R HA -0.002 4.313 4.340 -0.041 0.000 0.234 275 R C 2.358 178.594 176.300 -0.106 0.000 1.134 275 R CA 1.562 57.536 56.100 -0.210 0.000 0.952 275 R CB -0.719 29.325 30.300 -0.426 0.000 0.850 275 R HN 0.315 nan 8.270 nan 0.000 0.433 276 L N -0.700 120.580 121.223 0.095 0.000 2.046 276 L HA -0.185 4.130 4.340 -0.041 0.000 0.208 276 L C 2.284 179.232 176.870 0.129 0.000 1.077 276 L CA 1.699 56.657 54.840 0.197 0.000 0.747 276 L CB -0.656 41.534 42.059 0.218 0.000 0.896 276 L HN 0.274 nan 8.230 nan 0.000 0.432 277 Y N 0.393 120.731 120.300 0.064 0.000 2.145 277 Y HA -0.262 4.263 4.550 -0.041 0.000 0.286 277 Y C 2.770 178.709 175.900 0.065 0.000 1.145 277 Y CA 1.469 59.654 58.100 0.142 0.000 1.148 277 Y CB -0.067 38.472 38.460 0.131 0.000 0.981 277 Y HN 0.125 nan 8.280 nan 0.000 0.507 278 Q N 0.507 120.292 119.800 -0.026 0.000 2.084 278 Q HA -0.174 4.142 4.340 -0.041 0.000 0.202 278 Q C 2.057 177.941 176.000 -0.193 0.000 0.978 278 Q CA 1.635 57.328 55.803 -0.182 0.000 0.844 278 Q CB -0.300 28.389 28.738 -0.081 0.000 0.898 278 Q HN 0.624 nan 8.270 nan 0.000 0.426 279 E N 0.339 120.481 120.200 -0.097 0.000 2.107 279 E HA -0.054 4.271 4.350 -0.041 0.000 0.191 279 E C 1.851 178.464 176.600 0.021 0.000 0.982 279 E CA 0.928 57.347 56.400 0.032 0.000 0.809 279 E CB -0.025 29.779 29.700 0.173 0.000 0.756 279 E HN 0.288 nan 8.360 nan 0.000 0.459 280 A N 1.607 124.371 122.820 -0.093 0.000 1.897 280 A HA -0.157 4.139 4.320 -0.041 0.000 0.215 280 A C 2.213 179.747 177.584 -0.083 0.000 1.181 280 A CA 1.467 53.393 52.037 -0.186 0.000 0.620 280 A CB -0.461 18.226 19.000 -0.521 0.000 0.821 280 A HN 0.132 nan 8.150 nan 0.000 0.443 281 R N 0.060 120.442 120.500 -0.197 0.000 2.105 281 R HA -0.185 4.131 4.340 -0.041 0.000 0.239 281 R C 2.181 178.342 176.300 -0.233 0.000 1.135 281 R CA 2.019 57.843 56.100 -0.461 0.000 0.967 281 R CB -0.280 29.291 30.300 -1.216 0.000 0.861 281 R HN 0.512 nan 8.270 nan 0.000 0.442 282 K N 0.392 120.709 120.400 -0.138 0.000 2.057 282 K HA -0.114 4.182 4.320 -0.041 0.000 0.207 282 K C 2.025 178.772 176.600 0.244 0.000 1.049 282 K CA 1.685 57.987 56.287 0.025 0.000 0.931 282 K CB -0.079 32.445 32.500 0.040 0.000 0.714 282 K HN 0.235 nan 8.250 nan 0.000 0.440 283 I N 0.439 121.130 120.570 0.201 0.000 2.252 283 I HA -0.245 3.901 4.170 -0.041 0.000 0.245 283 I C 2.105 178.246 176.117 0.040 0.000 1.102 283 I CA 0.754 62.128 61.300 0.124 0.000 1.385 283 I CB -0.102 37.849 38.000 -0.081 0.000 1.064 283 I HN -0.018 nan 8.210 nan 0.000 0.414 284 V N 1.075 121.031 119.914 0.070 0.000 2.343 284 V HA -0.211 3.885 4.120 -0.041 0.000 0.247 284 V C 2.604 178.760 176.094 0.103 0.000 1.051 284 V CA 2.153 64.514 62.300 0.102 0.000 1.036 284 V CB -1.446 30.527 31.823 0.251 0.000 0.654 284 V HN 0.576 nan 8.190 nan 0.000 0.451 285 G N -0.366 108.509 108.800 0.125 0.000 2.422 285 G HA2 -0.202 3.734 3.960 -0.041 0.000 0.218 285 G HA3 -0.202 3.734 3.960 -0.041 0.000 0.218 285 G C 1.742 176.684 174.900 0.070 0.000 1.146 285 G CA 1.037 46.208 45.100 0.118 0.000 0.769 285 G HN 0.610 nan 8.290 nan 0.000 0.547 286 A N 0.460 123.310 122.820 0.050 0.000 1.930 286 A HA 0.121 4.417 4.320 -0.041 0.000 0.217 286 A C 2.448 179.857 177.584 -0.292 0.000 1.175 286 A CA 1.601 53.569 52.037 -0.115 0.000 0.627 286 A CB -0.306 18.651 19.000 -0.072 0.000 0.815 286 A HN 0.382 nan 8.150 nan 0.000 0.443 287 M N -0.760 118.733 119.600 -0.178 0.000 2.117 287 M HA -0.124 4.331 4.480 -0.041 0.000 0.262 287 M C 2.071 178.315 176.300 -0.094 0.000 1.065 287 M CA 1.325 56.520 55.300 -0.175 0.000 1.114 287 M CB -0.410 32.122 32.600 -0.113 0.000 1.361 287 M HN 0.241 nan 8.290 nan 0.000 0.408 288 V N 0.334 120.237 119.914 -0.018 0.000 2.343 288 V HA -0.273 3.822 4.120 -0.041 0.000 0.247 288 V C 2.235 178.396 176.094 0.113 0.000 1.051 288 V CA 1.763 64.095 62.300 0.053 0.000 1.036 288 V CB -0.794 31.081 31.823 0.087 0.000 0.654 288 V HN 0.524 nan 8.190 nan 0.000 0.451 289 Q N -0.541 119.309 119.800 0.083 0.000 2.084 289 Q HA -0.146 4.170 4.340 -0.041 0.000 0.202 289 Q C 2.286 178.394 176.000 0.180 0.000 0.978 289 Q CA 1.762 57.681 55.803 0.193 0.000 0.844 289 Q CB -0.210 28.469 28.738 -0.099 0.000 0.898 289 Q HN 0.578 nan 8.270 nan 0.000 0.426 290 I N 0.424 120.898 120.570 -0.161 0.000 2.202 290 I HA -0.277 3.869 4.170 -0.041 0.000 0.242 290 I C 2.190 178.351 176.117 0.073 0.000 1.091 290 I CA 1.095 62.303 61.300 -0.154 0.000 1.368 290 I CB -0.201 37.499 38.000 -0.500 0.000 1.058 290 I HN 0.186 nan 8.210 nan 0.000 0.410 291 I N 0.207 120.818 120.570 0.068 0.000 2.226 291 I HA -0.272 3.874 4.170 -0.041 0.000 0.245 291 I C 2.521 178.808 176.117 0.284 0.000 1.100 291 I CA 1.463 62.867 61.300 0.172 0.000 1.374 291 I CB -0.544 37.545 38.000 0.149 0.000 1.057 291 I HN 0.256 nan 8.210 nan 0.000 0.413 292 T N -0.163 114.534 114.554 0.238 0.000 2.643 292 T HA -0.195 4.130 4.350 -0.041 0.000 0.264 292 T C 1.744 176.525 174.700 0.134 0.000 1.045 292 T CA 1.670 63.872 62.100 0.169 0.000 1.155 292 T CB -0.424 68.537 68.868 0.154 0.000 0.863 292 T HN 0.274 nan 8.240 nan 0.000 0.420 293 Y N 0.556 120.990 120.300 0.224 0.000 2.337 293 Y HA 0.141 4.666 4.550 -0.040 0.000 0.293 293 Y C 2.735 178.762 175.900 0.212 0.000 1.123 293 Y CA 0.623 58.864 58.100 0.235 0.000 1.201 293 Y CB 0.013 38.721 38.460 0.414 0.000 1.011 293 Y HN -0.007 nan 8.280 nan 0.000 0.545 294 R N 0.092 120.802 120.500 0.350 0.000 2.090 294 R HA -0.080 4.235 4.340 -0.041 0.000 0.219 294 R C 0.889 177.314 176.300 0.208 0.000 1.100 294 R CA 1.617 57.869 56.100 0.254 0.000 0.991 294 R CB 0.120 30.544 30.300 0.206 0.000 0.893 294 R HN 0.249 nan 8.270 nan 0.000 0.443 295 D N -1.059 119.497 120.400 0.259 0.000 2.431 295 D HA -0.073 4.543 4.640 -0.041 0.000 0.235 295 D C 1.366 177.928 176.300 0.436 0.000 0.980 295 D CA 0.609 54.815 54.000 0.343 0.000 0.912 295 D CB -0.239 40.791 40.800 0.383 0.000 1.056 295 D HN 0.157 nan 8.370 nan 0.000 0.494 296 Y N 1.995 122.391 120.300 0.160 0.000 2.163 296 Y HA 0.042 4.567 4.550 -0.042 0.000 0.288 296 Y C 2.283 178.074 175.900 -0.182 0.000 1.112 296 Y CA 1.058 59.025 58.100 -0.221 0.000 1.104 296 Y CB -0.504 37.686 38.460 -0.449 0.000 1.016 296 Y HN -0.234 nan 8.280 nan 0.000 0.497 297 L N 0.410 121.503 121.223 -0.216 0.000 2.081 297 L HA -0.211 4.104 4.340 -0.041 0.000 0.212 297 L C -0.668 176.062 176.870 -0.234 0.000 1.080 297 L CA 1.579 56.208 54.840 -0.352 0.000 0.754 297 L CB -1.795 40.030 42.059 -0.389 0.000 0.893 297 L HN 0.267 nan 8.230 nan 0.000 0.433 298 P HA -0.145 nan 4.420 nan 0.000 0.218 298 P C 1.576 178.825 177.300 -0.086 0.000 1.149 298 P CA 1.022 64.092 63.100 -0.049 0.000 0.817 298 P CB 0.126 31.839 31.700 0.022 0.000 0.785 299 L N -1.937 119.206 121.223 -0.133 0.000 2.492 299 L HA -0.038 4.277 4.340 -0.041 0.000 0.223 299 L C 2.056 178.799 176.870 -0.212 0.000 1.132 299 L CA 1.194 55.956 54.840 -0.131 0.000 0.850 299 L CB -0.927 41.087 42.059 -0.076 0.000 0.966 299 L HN -0.135 nan 8.230 nan 0.000 0.454 300 V N -1.270 118.441 119.914 -0.337 0.000 2.374 300 V HA -0.117 3.979 4.120 -0.041 0.000 0.241 300 V C 2.069 178.008 176.094 -0.258 0.000 1.034 300 V CA 1.145 63.224 62.300 -0.369 0.000 1.037 300 V CB -0.218 31.293 31.823 -0.520 0.000 0.682 300 V HN 0.247 nan 8.190 nan 0.000 0.463 301 L N 0.052 121.162 121.223 -0.187 0.000 2.270 301 L HA 0.415 4.731 4.340 -0.041 0.000 0.210 301 L C 1.175 178.016 176.870 -0.048 0.000 1.104 301 L CA 0.893 55.676 54.840 -0.095 0.000 0.804 301 L CB -0.694 41.352 42.059 -0.022 0.000 0.937 301 L HN 0.553 nan 8.230 nan 0.000 0.450 302 G N -0.168 108.602 108.800 -0.051 0.000 2.690 302 G HA2 -0.152 3.784 3.960 -0.041 0.000 0.686 302 G HA3 -0.152 3.784 3.960 -0.041 0.000 0.686 302 G C -2.161 172.739 174.900 0.000 0.000 1.277 302 G CA -0.355 44.731 45.100 -0.023 0.000 0.799 302 G HN -0.026 nan 8.290 nan 0.000 0.613 303 P HA -0.127 nan 4.420 nan 0.000 0.216 303 P C 1.746 179.055 177.300 0.016 0.000 1.150 303 P CA 2.355 65.464 63.100 0.015 0.000 0.837 303 P CB -0.070 31.638 31.700 0.013 0.000 0.786 304 T N 0.357 114.917 114.554 0.011 0.000 2.737 304 T HA -0.047 4.278 4.350 -0.041 0.000 0.265 304 T C 2.136 176.837 174.700 0.003 0.000 1.038 304 T CA 1.784 63.885 62.100 0.002 0.000 1.144 304 T CB -0.829 68.039 68.868 0.001 0.000 0.866 304 T HN 0.104 nan 8.240 nan 0.000 0.434 305 A N 0.938 123.786 122.820 0.048 0.000 1.968 305 A HA 0.040 4.336 4.320 -0.041 0.000 0.217 305 A C 2.203 179.879 177.584 0.154 0.000 1.169 305 A CA 1.375 53.493 52.037 0.136 0.000 0.638 305 A CB -0.595 18.540 19.000 0.226 0.000 0.812 305 A HN 0.382 nan 8.150 nan 0.000 0.446 306 M N 0.020 119.676 119.600 0.093 0.000 2.086 306 M HA -0.106 4.350 4.480 -0.041 0.000 0.261 306 M C 2.057 178.400 176.300 0.072 0.000 1.067 306 M CA 1.644 56.999 55.300 0.092 0.000 1.116 306 M CB -0.447 32.188 32.600 0.059 0.000 1.348 306 M HN 0.381 nan 8.290 nan 0.000 0.407 307 R N -0.586 119.931 120.500 0.028 0.000 2.075 307 R HA -0.154 4.161 4.340 -0.041 0.000 0.232 307 R C 2.388 178.659 176.300 -0.050 0.000 1.126 307 R CA 1.663 57.764 56.100 0.002 0.000 0.963 307 R CB -0.426 29.868 30.300 -0.010 0.000 0.858 307 R HN 0.439 nan 8.270 nan 0.000 0.435 308 K N -0.017 120.302 120.400 -0.134 0.000 2.001 308 K HA -0.157 4.138 4.320 -0.041 0.000 0.208 308 K C 1.595 177.969 176.600 -0.376 0.000 1.048 308 K CA 1.504 57.599 56.287 -0.320 0.000 0.932 308 K CB -0.034 32.147 32.500 -0.532 0.000 0.715 308 K HN 0.111 nan 8.250 nan 0.000 0.437 309 Y N 0.113 120.435 120.300 0.038 0.000 2.448 309 Y HA 0.150 4.676 4.550 -0.040 0.000 0.289 309 Y C 0.755 176.700 175.900 0.075 0.000 1.114 309 Y CA 0.405 58.538 58.100 0.055 0.000 1.235 309 Y CB 0.431 38.933 38.460 0.069 0.000 1.045 309 Y HN -0.061 nan 8.280 nan 0.000 0.554 310 L N 2.766 124.101 121.223 0.186 0.000 2.784 310 L HA 0.322 4.637 4.340 -0.041 0.000 0.241 310 L C -2.419 174.524 176.870 0.122 0.000 1.352 310 L CA -1.695 53.250 54.840 0.175 0.000 0.911 310 L CB 0.616 42.807 42.059 0.219 0.000 1.227 310 L HN -0.116 nan 8.230 nan 0.000 0.501 311 P HA 0.067 nan 4.420 nan 0.000 0.272 311 P C -0.069 177.278 177.300 0.079 0.000 1.240 311 P CA -0.189 62.944 63.100 0.055 0.000 0.791 311 P CB 0.492 32.203 31.700 0.019 0.000 0.978 312 T N 1.347 115.946 114.554 0.074 0.000 2.867 312 T HA -0.150 4.176 4.350 -0.041 0.000 0.290 312 T C 0.202 174.963 174.700 0.103 0.000 1.025 312 T CA 0.628 62.787 62.100 0.099 0.000 1.146 312 T CB -0.623 68.287 68.868 0.070 0.000 1.024 312 T HN 0.265 nan 8.240 nan 0.000 0.519 313 Y N 3.992 124.292 120.300 0.000 0.000 2.526 313 Y HA 0.109 4.634 4.550 -0.041 0.000 0.330 313 Y C 1.248 177.129 175.900 -0.031 0.000 1.156 313 Y CA -0.296 57.776 58.100 -0.046 0.000 1.419 313 Y CB 0.459 38.886 38.460 -0.053 0.000 1.250 313 Y HN 0.493 nan 8.280 nan 0.000 0.540 314 R N 2.559 122.710 120.500 -0.581 0.000 2.194 314 R HA 0.238 4.553 4.340 -0.041 0.000 0.194 314 R C -0.348 175.550 176.300 -0.670 0.000 0.985 314 R CA 0.967 56.789 56.100 -0.462 0.000 1.104 314 R CB -0.317 29.825 30.300 -0.262 0.000 1.092 314 R HN 0.720 nan 8.270 nan 0.000 0.555 315 S N -1.297 113.836 115.700 -0.945 0.000 2.633 315 S HA 0.173 4.618 4.470 -0.041 0.000 0.271 315 S C -1.355 173.045 174.600 -0.334 0.000 1.112 315 S CA -1.048 56.795 58.200 -0.595 0.000 0.828 315 S CB 0.735 63.782 63.200 -0.254 0.000 1.086 315 S HN 0.159 nan 8.310 nan 0.000 0.461 316 Y N 2.584 122.822 120.300 -0.103 0.000 2.526 316 Y HA 0.547 5.072 4.550 -0.041 0.000 0.330 316 Y C -0.056 175.818 175.900 -0.043 0.000 1.156 316 Y CA -0.072 58.039 58.100 0.019 0.000 1.419 316 Y CB 0.546 39.031 38.460 0.042 0.000 1.250 316 Y HN 0.842 nan 8.280 nan 0.000 0.540 317 N N 5.325 123.674 118.700 -0.585 0.000 2.483 317 N HA 0.081 4.796 4.740 -0.041 0.000 0.267 317 N C -0.110 174.918 175.510 -0.803 0.000 0.998 317 N CA -0.484 52.232 53.050 -0.557 0.000 0.918 317 N CB 0.688 39.018 38.487 -0.261 0.000 1.215 317 N HN 0.861 nan 8.380 nan 0.000 0.500 318 D N 1.423 121.308 120.400 -0.860 0.000 2.378 318 D HA -0.019 4.597 4.640 -0.041 0.000 0.227 318 D C -0.001 176.188 176.300 -0.186 0.000 1.012 318 D CA 0.471 54.158 54.000 -0.522 0.000 0.905 318 D CB 0.241 40.898 40.800 -0.238 0.000 0.895 318 D HN 0.209 nan 8.370 nan 0.000 0.532 319 S N -0.562 115.031 115.700 -0.179 0.000 2.540 319 S HA 0.142 4.588 4.470 -0.041 0.000 0.218 319 S C 0.518 175.087 174.600 -0.053 0.000 0.977 319 S CA -0.470 57.679 58.200 -0.085 0.000 0.918 319 S CB 0.829 63.982 63.200 -0.079 0.000 0.806 319 S HN 0.119 nan 8.310 nan 0.000 0.496 320 V N 3.311 123.188 119.914 -0.062 0.000 2.385 320 V HA 0.205 4.300 4.120 -0.041 0.000 0.269 320 V C 0.014 176.128 176.094 0.034 0.000 1.043 320 V CA -0.887 61.406 62.300 -0.012 0.000 0.906 320 V CB 1.060 32.876 31.823 -0.011 0.000 0.995 320 V HN 0.188 nan 8.190 nan 0.000 0.467 321 D N 8.446 128.864 120.400 0.030 0.000 2.346 321 D HA 0.123 4.738 4.640 -0.041 0.000 0.260 321 D C -1.291 175.019 176.300 0.018 0.000 1.252 321 D CA -1.622 52.397 54.000 0.033 0.000 0.895 321 D CB 1.675 42.488 40.800 0.021 0.000 1.097 321 D HN 0.324 nan 8.370 nan 0.000 0.489 322 P HA 0.061 nan 4.420 nan 0.000 0.255 322 P C 0.143 177.315 177.300 -0.213 0.000 1.248 322 P CA -0.099 62.974 63.100 -0.045 0.000 0.807 322 P CB 0.463 32.224 31.700 0.102 0.000 1.150 323 R N 0.406 120.814 120.500 -0.154 0.000 2.643 323 R HA 0.222 4.537 4.340 -0.041 0.000 0.270 323 R C 0.623 176.808 176.300 -0.191 0.000 1.061 323 R CA -0.583 55.414 56.100 -0.172 0.000 1.107 323 R CB 0.417 30.664 30.300 -0.089 0.000 0.999 323 R HN 0.025 nan 8.270 nan 0.000 0.460 324 I N 2.346 122.797 120.570 -0.198 0.000 2.556 324 I HA 0.044 4.190 4.170 -0.041 0.000 0.284 324 I C 0.834 176.895 176.117 -0.093 0.000 1.114 324 I CA -0.008 61.166 61.300 -0.210 0.000 1.418 324 I CB 0.521 38.434 38.000 -0.145 0.000 1.394 324 I HN 0.661 nan 8.210 nan 0.000 0.552 325 A N 5.977 128.748 122.820 -0.082 0.000 2.388 325 A HA 0.150 4.446 4.320 -0.041 0.000 0.257 325 A C 1.384 179.006 177.584 0.064 0.000 1.095 325 A CA -0.384 51.653 52.037 -0.001 0.000 0.791 325 A CB 0.148 19.143 19.000 -0.007 0.000 1.029 325 A HN 0.803 nan 8.150 nan 0.000 0.489 326 N N 1.558 120.305 118.700 0.078 0.000 2.061 326 N HA -0.174 4.542 4.740 -0.041 0.000 0.193 326 N C 1.691 177.270 175.510 0.115 0.000 1.030 326 N CA 1.932 55.060 53.050 0.131 0.000 0.856 326 N CB -0.216 38.358 38.487 0.144 0.000 1.023 326 N HN 0.523 nan 8.380 nan 0.000 0.424 327 V N 0.593 120.507 119.914 0.001 0.000 2.469 327 V HA -0.205 3.890 4.120 -0.041 0.000 0.251 327 V C 2.061 178.068 176.094 -0.145 0.000 1.064 327 V CA 1.620 63.786 62.300 -0.224 0.000 1.066 327 V CB -0.750 30.546 31.823 -0.878 0.000 0.667 327 V HN 0.324 nan 8.190 nan 0.000 0.461 328 F N 1.733 121.582 119.950 -0.167 0.000 2.171 328 F HA -0.172 4.332 4.527 -0.039 0.000 0.300 328 F C 2.620 178.422 175.800 0.004 0.000 1.090 328 F CA 2.181 60.121 58.000 -0.100 0.000 1.293 328 F CB -0.614 38.297 39.000 -0.148 0.000 1.013 328 F HN 0.399 nan 8.300 nan 0.000 0.486 329 T N -2.125 112.494 114.554 0.108 0.000 2.849 329 T HA -0.240 4.085 4.350 -0.041 0.000 0.270 329 T C 1.927 176.608 174.700 -0.031 0.000 1.066 329 T CA 1.745 63.885 62.100 0.066 0.000 1.130 329 T CB -0.676 68.281 68.868 0.148 0.000 0.864 329 T HN 0.459 nan 8.240 nan 0.000 0.481 330 N N 0.750 119.421 118.700 -0.049 0.000 2.436 330 N HA 0.169 4.885 4.740 -0.041 0.000 0.178 330 N C 2.294 177.813 175.510 0.015 0.000 1.026 330 N CA 0.821 53.856 53.050 -0.024 0.000 0.880 330 N CB -0.086 38.394 38.487 -0.011 0.000 1.061 330 N HN 0.487 nan 8.380 nan 0.000 0.434 331 A N 0.589 123.357 122.820 -0.086 0.000 1.933 331 A HA -0.128 4.167 4.320 -0.041 0.000 0.218 331 A C 1.730 179.298 177.584 -0.027 0.000 1.175 331 A CA 0.856 52.847 52.037 -0.076 0.000 0.628 331 A CB -0.883 18.018 19.000 -0.165 0.000 0.814 331 A HN 0.384 nan 8.150 nan 0.000 0.444 332 F N 0.759 120.450 119.950 -0.432 0.000 2.699 332 F HA 0.024 4.526 4.527 -0.042 0.000 0.298 332 F C 1.906 177.617 175.800 -0.147 0.000 1.154 332 F CA 0.489 58.278 58.000 -0.353 0.000 1.457 332 F CB -0.142 38.295 39.000 -0.938 0.000 1.106 332 F HN 0.151 nan 8.300 nan 0.000 0.585 333 R N -0.634 119.777 120.500 -0.148 0.000 2.328 333 R HA -0.138 4.177 4.340 -0.041 0.000 0.200 333 R C 1.721 177.921 176.300 -0.166 0.000 0.983 333 R CA 0.656 56.520 56.100 -0.393 0.000 1.062 333 R CB -0.787 29.341 30.300 -0.287 0.000 0.956 333 R HN 0.585 nan 8.270 nan 0.000 0.479 334 Y N -1.106 119.115 120.300 -0.132 0.000 2.315 334 Y HA -0.040 4.484 4.550 -0.042 0.000 0.288 334 Y C 1.993 177.823 175.900 -0.118 0.000 1.154 334 Y CA 1.002 59.022 58.100 -0.132 0.000 1.229 334 Y CB -0.793 37.533 38.460 -0.224 0.000 0.980 334 Y HN -0.076 nan 8.280 nan 0.000 0.540 335 G N -0.223 107.748 108.800 -1.382 0.000 2.498 335 G HA2 -0.257 3.678 3.960 -0.041 0.000 0.219 335 G HA3 -0.257 3.678 3.960 -0.041 0.000 0.219 335 G C 1.042 175.724 174.900 -0.364 0.000 1.119 335 G CA 0.988 45.424 45.100 -1.106 0.000 0.766 335 G HN 0.728 nan 8.290 nan 0.000 0.552 336 H N 0.021 118.999 119.070 -0.153 0.000 2.491 336 H HA -0.051 4.479 4.556 -0.043 0.000 0.290 336 H C 2.775 178.128 175.328 0.041 0.000 1.050 336 H CA 1.169 57.203 56.048 -0.025 0.000 1.309 336 H CB 0.233 30.003 29.762 0.014 0.000 1.392 336 H HN 0.487 nan 8.280 nan 0.000 0.554 337 T N -1.138 113.517 114.554 0.168 0.000 3.118 337 T HA 0.012 4.337 4.350 -0.041 0.000 0.260 337 T C 1.601 176.339 174.700 0.063 0.000 1.139 337 T CA 0.363 62.540 62.100 0.128 0.000 1.085 337 T CB -0.123 68.797 68.868 0.087 0.000 0.934 337 T HN 0.285 nan 8.240 nan 0.000 0.518 338 L N -0.050 121.182 121.223 0.015 0.000 2.529 338 L HA 0.438 4.753 4.340 -0.041 0.000 0.223 338 L C 0.806 177.708 176.870 0.054 0.000 1.113 338 L CA -0.165 54.687 54.840 0.019 0.000 0.861 338 L CB -0.198 41.839 42.059 -0.036 0.000 1.012 338 L HN 0.242 nan 8.230 nan 0.000 0.461 339 I N 0.965 121.575 120.570 0.066 0.000 2.618 339 I HA -0.025 4.120 4.170 -0.041 0.000 0.284 339 I C 0.508 176.682 176.117 0.095 0.000 1.146 339 I CA 0.260 61.610 61.300 0.084 0.000 1.425 339 I CB 0.417 38.464 38.000 0.079 0.000 1.383 339 I HN 0.181 nan 8.210 nan 0.000 0.562 340 Q N 8.400 128.281 119.800 0.135 0.000 2.230 340 Q HA 0.240 4.556 4.340 -0.041 0.000 0.248 340 Q C -1.563 174.486 176.000 0.082 0.000 0.915 340 Q CA -1.624 54.290 55.803 0.185 0.000 0.900 340 Q CB 1.459 30.425 28.738 0.380 0.000 1.229 340 Q HN 0.415 nan 8.270 nan 0.000 0.439 341 P HA -0.029 nan 4.420 nan 0.000 0.239 341 P C -0.492 176.377 177.300 -0.718 0.000 1.184 341 P CA 0.940 63.812 63.100 -0.380 0.000 0.760 341 P CB 0.231 31.626 31.700 -0.510 0.000 0.884 342 F N -0.910 118.949 119.950 -0.152 0.000 2.620 342 F HA 0.506 5.010 4.527 -0.039 0.000 0.320 342 F C 0.492 176.037 175.800 -0.424 0.000 1.069 342 F CA -1.496 56.250 58.000 -0.424 0.000 0.953 342 F CB 1.620 40.100 39.000 -0.866 0.000 1.322 342 F HN -0.367 nan 8.300 nan 0.000 0.479 343 M N 2.657 122.137 119.600 -0.201 0.000 2.149 343 M HA 0.536 4.992 4.480 -0.041 0.000 0.342 343 M C -1.995 174.182 176.300 -0.205 0.000 1.068 343 M CA -0.326 54.911 55.300 -0.106 0.000 0.991 343 M CB 0.601 33.140 32.600 -0.102 0.000 1.596 343 M HN 0.485 nan 8.290 nan 0.000 0.439 344 F N 4.288 124.256 119.950 0.030 0.000 2.410 344 F HA 0.542 5.044 4.527 -0.042 0.000 0.349 344 F C 0.118 175.894 175.800 -0.039 0.000 1.117 344 F CA -0.435 57.561 58.000 -0.006 0.000 1.104 344 F CB 1.113 40.119 39.000 0.010 0.000 1.122 344 F HN 0.496 nan 8.300 nan 0.000 0.483 345 R N 4.149 124.699 120.500 0.083 0.000 2.480 345 R HA 0.722 5.038 4.340 -0.041 0.000 0.306 345 R C -1.345 174.932 176.300 -0.039 0.000 0.958 345 R CA -0.789 55.308 56.100 -0.005 0.000 0.861 345 R CB 1.956 32.225 30.300 -0.051 0.000 1.171 345 R HN 0.615 nan 8.270 nan 0.000 0.445 346 L N 2.131 123.287 121.223 -0.111 0.000 2.354 346 L HA 0.424 4.739 4.340 -0.041 0.000 0.269 346 L C -0.140 176.580 176.870 -0.251 0.000 1.005 346 L CA -1.168 53.559 54.840 -0.187 0.000 0.819 346 L CB 1.940 43.833 42.059 -0.276 0.000 1.311 346 L HN 0.663 nan 8.230 nan 0.000 0.423 347 D N -0.085 120.181 120.400 -0.223 0.000 2.447 347 D HA 0.027 4.642 4.640 -0.041 0.000 0.265 347 D C 0.740 176.873 176.300 -0.279 0.000 1.250 347 D CA -0.506 53.373 54.000 -0.201 0.000 1.046 347 D CB 0.224 40.949 40.800 -0.125 0.000 1.095 347 D HN 0.595 nan 8.370 nan 0.000 0.555 348 N N -0.700 117.888 118.700 -0.187 0.000 2.334 348 N HA -0.279 4.437 4.740 -0.041 0.000 0.187 348 N C 1.035 176.475 175.510 -0.117 0.000 1.016 348 N CA 1.353 54.310 53.050 -0.155 0.000 0.879 348 N CB -0.570 37.874 38.487 -0.071 0.000 0.965 348 N HN 0.580 nan 8.380 nan 0.000 0.438 349 R N -1.720 118.705 120.500 -0.125 0.000 2.609 349 R HA 0.184 4.500 4.340 -0.041 0.000 0.326 349 R C -0.589 175.552 176.300 -0.264 0.000 1.090 349 R CA -0.696 55.346 56.100 -0.098 0.000 1.072 349 R CB -0.786 29.497 30.300 -0.029 0.000 1.330 349 R HN 0.010 nan 8.270 nan 0.000 0.572 350 Y N 0.331 120.296 120.300 -0.559 0.000 3.721 350 Y HA -0.283 4.242 4.550 -0.041 0.000 0.218 350 Y C -0.232 175.438 175.900 -0.384 0.000 1.188 350 Y CA 0.842 58.558 58.100 -0.640 0.000 1.607 350 Y CB -1.545 36.123 38.460 -1.320 0.000 1.496 350 Y HN 0.426 nan 8.280 nan 0.000 0.626 351 Q N -0.232 119.470 119.800 -0.162 0.000 2.257 351 Q HA 0.446 4.761 4.340 -0.041 0.000 0.262 351 Q C -2.209 173.740 176.000 -0.083 0.000 0.997 351 Q CA -2.343 53.408 55.803 -0.087 0.000 0.873 351 Q CB 1.018 29.720 28.738 -0.059 0.000 1.312 351 Q HN -0.065 nan 8.270 nan 0.000 0.450 352 P HA -0.046 nan 4.420 nan 0.000 0.260 352 P C -0.414 176.854 177.300 -0.052 0.000 1.172 352 P CA 0.634 63.711 63.100 -0.039 0.000 0.760 352 P CB 0.273 31.958 31.700 -0.025 0.000 0.773 353 M N 4.154 123.719 119.600 -0.058 0.000 2.319 353 M HA 0.084 4.540 4.480 -0.041 0.000 0.343 353 M C 0.182 176.454 176.300 -0.047 0.000 1.364 353 M CA -0.339 54.925 55.300 -0.061 0.000 1.292 353 M CB 0.105 32.661 32.600 -0.074 0.000 1.432 353 M HN 0.259 nan 8.290 nan 0.000 0.448 354 E N 5.378 125.555 120.200 -0.038 0.000 2.409 354 E HA 0.133 4.458 4.350 -0.041 0.000 0.257 354 E C -1.602 174.985 176.600 -0.022 0.000 1.150 354 E CA -1.206 55.176 56.400 -0.029 0.000 0.942 354 E CB 0.078 29.764 29.700 -0.023 0.000 0.979 354 E HN 0.551 nan 8.360 nan 0.000 0.447 355 P HA 0.077 nan 4.420 nan 0.000 0.245 355 P C -0.402 176.885 177.300 -0.021 0.000 1.206 355 P CA 0.361 63.453 63.100 -0.013 0.000 0.781 355 P CB 0.576 32.275 31.700 -0.002 0.000 0.994 356 N N 1.428 120.112 118.700 -0.026 0.000 2.844 356 N HA 0.155 4.870 4.740 -0.041 0.000 0.268 356 N C -1.904 173.567 175.510 -0.065 0.000 1.574 356 N CA -1.241 51.785 53.050 -0.040 0.000 0.838 356 N CB 1.309 39.783 38.487 -0.022 0.000 1.177 356 N HN 0.224 nan 8.380 nan 0.000 0.495 357 P HA 0.006 nan 4.420 nan 0.000 0.236 357 P C -0.061 177.163 177.300 -0.127 0.000 1.177 357 P CA 0.510 63.568 63.100 -0.072 0.000 0.773 357 P CB 0.865 32.536 31.700 -0.048 0.000 0.878 358 R N 0.168 120.542 120.500 -0.210 0.000 2.513 358 R HA 0.385 4.701 4.340 -0.041 0.000 0.283 358 R C -1.104 175.070 176.300 -0.209 0.000 1.535 358 R CA -0.413 55.441 56.100 -0.411 0.000 1.315 358 R CB 1.567 31.452 30.300 -0.692 0.000 1.163 358 R HN -0.143 nan 8.270 nan 0.000 0.573 359 V N 4.192 124.037 119.914 -0.115 0.000 2.432 359 V HA 0.274 4.370 4.120 -0.041 0.000 0.275 359 V C -2.022 174.110 176.094 0.063 0.000 1.043 359 V CA -2.236 60.055 62.300 -0.015 0.000 0.925 359 V CB 1.412 33.187 31.823 -0.080 0.000 0.985 359 V HN 0.464 nan 8.190 nan 0.000 0.466 360 P HA 0.046 nan 4.420 nan 0.000 0.264 360 P C 0.737 177.873 177.300 -0.273 0.000 1.193 360 P CA -0.101 62.909 63.100 -0.150 0.000 0.763 360 P CB 0.625 32.265 31.700 -0.100 0.000 0.810 361 L N 4.074 125.059 121.223 -0.396 0.000 2.081 361 L HA -0.247 4.068 4.340 -0.041 0.000 0.212 361 L C 2.074 178.389 176.870 -0.925 0.000 1.080 361 L CA 2.281 56.776 54.840 -0.574 0.000 0.754 361 L CB -1.242 40.566 42.059 -0.418 0.000 0.893 361 L HN 0.389 nan 8.230 nan 0.000 0.433 362 S N -1.621 113.819 115.700 -0.432 0.000 2.537 362 S HA -0.150 4.295 4.470 -0.041 0.000 0.240 362 S C 1.753 176.295 174.600 -0.097 0.000 0.981 362 S CA 0.787 58.907 58.200 -0.133 0.000 0.948 362 S CB -0.394 62.835 63.200 0.049 0.000 0.759 362 S HN 0.484 nan 8.310 nan 0.000 0.531 363 R N 0.184 120.562 120.500 -0.203 0.000 2.565 363 R HA 0.288 4.603 4.340 -0.041 0.000 0.347 363 R C 1.113 177.364 176.300 -0.082 0.000 1.010 363 R CA 0.459 56.528 56.100 -0.052 0.000 1.126 363 R CB 1.158 31.463 30.300 0.009 0.000 1.331 363 R HN 0.467 nan 8.270 nan 0.000 0.552 364 V N -3.221 116.517 119.914 -0.294 0.000 3.604 364 V HA 0.390 4.485 4.120 -0.041 0.000 0.277 364 V C 0.310 176.294 176.094 -0.184 0.000 1.399 364 V CA -0.198 61.947 62.300 -0.259 0.000 1.034 364 V CB -0.180 31.458 31.823 -0.309 0.000 0.824 364 V HN -0.066 nan 8.190 nan 0.000 0.439 365 F N 2.139 122.097 119.950 0.013 0.000 2.557 365 F HA 0.443 4.947 4.527 -0.039 0.000 0.384 365 F C 0.845 176.624 175.800 -0.035 0.000 1.057 365 F CA 0.099 58.047 58.000 -0.086 0.000 1.169 365 F CB -0.190 38.909 39.000 0.166 0.000 1.070 365 F HN 0.128 nan 8.300 nan 0.000 0.554 366 F N 0.782 120.819 119.950 0.146 0.000 3.006 366 F HA -0.289 4.213 4.527 -0.042 0.000 0.289 366 F C 1.087 176.925 175.800 0.064 0.000 0.772 366 F CA 0.205 58.231 58.000 0.044 0.000 1.162 366 F CB -1.905 37.069 39.000 -0.044 0.000 1.382 366 F HN 0.510 nan 8.300 nan 0.000 0.406 367 A N 0.508 123.402 122.820 0.124 0.000 3.118 367 A HA 0.479 4.775 4.320 -0.041 0.000 0.256 367 A C 1.540 179.044 177.584 -0.135 0.000 1.667 367 A CA 0.377 52.428 52.037 0.023 0.000 1.338 367 A CB -0.536 18.378 19.000 -0.143 0.000 1.127 367 A HN 0.553 nan 8.150 nan 0.000 0.634 368 S N 0.690 116.409 115.700 0.031 0.000 2.469 368 S HA -0.166 4.279 4.470 -0.041 0.000 0.238 368 S C 1.662 176.251 174.600 -0.017 0.000 0.998 368 S CA 0.879 59.103 58.200 0.039 0.000 0.957 368 S CB -0.654 62.450 63.200 -0.159 0.000 0.764 368 S HN 0.975 nan 8.310 nan 0.000 0.514 369 W N 2.307 123.572 121.300 -0.058 0.000 2.425 369 W HA 0.057 4.692 4.660 -0.042 0.000 0.277 369 W C 1.670 178.163 176.519 -0.043 0.000 1.231 369 W CA 0.464 57.756 57.345 -0.089 0.000 1.248 369 W CB -0.774 28.627 29.460 -0.098 0.000 1.117 369 W HN 0.292 nan 8.180 nan 0.000 0.568 370 R N 0.968 120.868 120.500 -1.000 0.000 2.092 370 R HA -0.089 4.226 4.340 -0.041 0.000 0.231 370 R C 2.407 178.502 176.300 -0.341 0.000 1.119 370 R CA 1.793 57.357 56.100 -0.893 0.000 0.970 370 R CB -0.703 29.035 30.300 -0.936 0.000 0.864 370 R HN 0.094 nan 8.270 nan 0.000 0.440 371 V N 0.588 120.396 119.914 -0.177 0.000 2.295 371 V HA -0.205 3.891 4.120 -0.041 0.000 0.246 371 V C 2.365 178.456 176.094 -0.006 0.000 1.049 371 V CA 1.604 63.881 62.300 -0.039 0.000 1.024 371 V CB -0.334 31.544 31.823 0.091 0.000 0.648 371 V HN 0.102 nan 8.190 nan 0.000 0.447 372 V N -0.318 119.609 119.914 0.021 0.000 2.307 372 V HA -0.157 3.938 4.120 -0.041 0.000 0.245 372 V C 1.952 178.001 176.094 -0.075 0.000 1.045 372 V CA 1.894 64.156 62.300 -0.065 0.000 1.024 372 V CB -0.414 31.257 31.823 -0.253 0.000 0.651 372 V HN 0.457 nan 8.190 nan 0.000 0.449 373 L N -0.954 120.256 121.223 -0.021 0.000 2.693 373 L HA 0.269 4.585 4.340 -0.041 0.000 0.235 373 L C 0.969 177.869 176.870 0.050 0.000 1.127 373 L CA 0.347 55.221 54.840 0.057 0.000 0.914 373 L CB 0.140 42.308 42.059 0.182 0.000 1.193 373 L HN 0.272 nan 8.230 nan 0.000 0.502 374 E N 0.546 120.725 120.200 -0.034 0.000 3.167 374 E HA 0.294 4.619 4.350 -0.041 0.000 0.210 374 E C 0.657 177.222 176.600 -0.060 0.000 1.004 374 E CA 0.142 56.509 56.400 -0.055 0.000 1.256 374 E CB 0.833 30.445 29.700 -0.145 0.000 1.193 374 E HN 0.318 nan 8.360 nan 0.000 0.448 375 G N 0.749 109.530 108.800 -0.031 0.000 2.131 375 G HA2 -0.215 3.720 3.960 -0.041 0.000 0.223 375 G HA3 -0.215 3.720 3.960 -0.041 0.000 0.223 375 G C 0.695 175.572 174.900 -0.039 0.000 0.990 375 G CA -0.074 45.006 45.100 -0.033 0.000 0.671 375 G HN 0.823 nan 8.290 nan 0.000 0.521 376 G N -0.275 108.503 108.800 -0.036 0.000 2.601 376 G HA2 -0.090 3.845 3.960 -0.041 0.000 0.252 376 G HA3 -0.090 3.845 3.960 -0.041 0.000 0.252 376 G C 1.126 175.993 174.900 -0.055 0.000 1.294 376 G CA 1.112 46.190 45.100 -0.036 0.000 0.912 376 G HN 1.839 nan 8.290 nan 0.000 0.574 377 I N -2.515 118.022 120.570 -0.055 0.000 3.226 377 I HA 0.225 4.371 4.170 -0.041 0.000 0.277 377 I C 1.626 177.710 176.117 -0.055 0.000 1.243 377 I CA 1.631 62.896 61.300 -0.058 0.000 1.459 377 I CB -0.175 37.787 38.000 -0.063 0.000 1.093 377 I HN 0.286 nan 8.210 nan 0.000 0.453 378 D N 2.740 123.104 120.400 -0.059 0.000 2.097 378 D HA -0.081 4.535 4.640 -0.041 0.000 0.195 378 D C -0.392 175.843 176.300 -0.107 0.000 0.989 378 D CA 1.594 55.550 54.000 -0.074 0.000 0.827 378 D CB -1.517 39.239 40.800 -0.073 0.000 0.966 378 D HN 0.351 nan 8.370 nan 0.000 0.456 379 P HA -0.002 nan 4.420 nan 0.000 0.219 379 P C 1.525 178.770 177.300 -0.092 0.000 1.150 379 P CA 0.726 63.751 63.100 -0.125 0.000 0.814 379 P CB 0.122 31.761 31.700 -0.101 0.000 0.787 380 I N -1.377 119.155 120.570 -0.062 0.000 2.252 380 I HA -0.198 3.947 4.170 -0.041 0.000 0.245 380 I C 2.194 178.310 176.117 -0.001 0.000 1.102 380 I CA 1.285 62.570 61.300 -0.026 0.000 1.385 380 I CB -0.603 37.378 38.000 -0.032 0.000 1.064 380 I HN -0.116 nan 8.210 nan 0.000 0.414 381 L N 0.101 121.315 121.223 -0.016 0.000 2.093 381 L HA -0.155 4.160 4.340 -0.041 0.000 0.208 381 L C 2.748 179.638 176.870 0.034 0.000 1.085 381 L CA 1.255 56.104 54.840 0.015 0.000 0.755 381 L CB -0.543 41.519 42.059 0.006 0.000 0.904 381 L HN 0.152 nan 8.230 nan 0.000 0.435 382 R N -0.086 120.378 120.500 -0.059 0.000 2.081 382 R HA -0.107 4.209 4.340 -0.041 0.000 0.235 382 R C 2.387 178.689 176.300 0.004 0.000 1.131 382 R CA 1.249 57.260 56.100 -0.148 0.000 0.960 382 R CB -0.676 29.234 30.300 -0.649 0.000 0.856 382 R HN 0.431 nan 8.270 nan 0.000 0.436 383 G N 1.160 109.957 108.800 -0.004 0.000 2.418 383 G HA2 -0.233 3.702 3.960 -0.041 0.000 0.217 383 G HA3 -0.233 3.702 3.960 -0.041 0.000 0.217 383 G C 1.434 176.401 174.900 0.112 0.000 1.158 383 G CA 0.485 45.632 45.100 0.078 0.000 0.771 383 G HN 0.138 nan 8.290 nan 0.000 0.545 384 L N -0.322 120.973 121.223 0.120 0.000 2.083 384 L HA -0.030 4.285 4.340 -0.041 0.000 0.209 384 L C 3.089 180.052 176.870 0.155 0.000 1.083 384 L CA 0.965 55.884 54.840 0.131 0.000 0.752 384 L CB -0.293 41.838 42.059 0.119 0.000 0.899 384 L HN 0.244 nan 8.230 nan 0.000 0.433 385 M N -0.910 118.819 119.600 0.216 0.000 2.156 385 M HA -0.081 4.374 4.480 -0.041 0.000 0.264 385 M C 1.992 178.556 176.300 0.440 0.000 1.067 385 M CA 1.652 57.135 55.300 0.306 0.000 1.131 385 M CB -0.249 32.619 32.600 0.447 0.000 1.368 385 M HN 0.252 nan 8.290 nan 0.000 0.416 386 A N -0.420 122.667 122.820 0.444 0.000 2.345 386 A HA 0.190 4.485 4.320 -0.041 0.000 0.225 386 A C 0.372 178.021 177.584 0.108 0.000 1.243 386 A CA 0.077 52.319 52.037 0.341 0.000 0.875 386 A CB -0.202 18.938 19.000 0.233 0.000 0.929 386 A HN 0.279 nan 8.150 nan 0.000 0.502 387 T N 1.929 116.494 114.554 0.018 0.000 2.829 387 T HA 0.535 4.860 4.350 -0.041 0.000 0.280 387 T C -2.922 171.726 174.700 -0.086 0.000 0.999 387 T CA -1.111 60.880 62.100 -0.181 0.000 0.983 387 T CB 1.801 70.368 68.868 -0.502 0.000 0.968 387 T HN 0.001 nan 8.240 nan 0.000 0.446 388 P HA 0.474 nan 4.420 nan 0.000 0.277 388 P C -0.868 176.432 177.300 -0.000 0.000 1.240 388 P CA -0.509 62.581 63.100 -0.016 0.000 0.798 388 P CB 0.480 32.173 31.700 -0.011 0.000 0.979 389 A N 2.122 124.969 122.820 0.045 0.000 2.313 389 A HA 0.298 4.594 4.320 -0.041 0.000 0.261 389 A C 0.252 177.874 177.584 0.064 0.000 1.090 389 A CA -0.430 51.647 52.037 0.067 0.000 0.807 389 A CB 0.045 19.093 19.000 0.079 0.000 1.055 389 A HN 0.540 nan 8.150 nan 0.000 0.492 390 K N 0.726 121.173 120.400 0.077 0.000 2.298 390 K HA 0.337 4.632 4.320 -0.041 0.000 0.280 390 K C -0.886 175.751 176.600 0.060 0.000 1.032 390 K CA -0.419 55.913 56.287 0.075 0.000 0.958 390 K CB 0.401 32.952 32.500 0.085 0.000 0.978 390 K HN 0.516 nan 8.250 nan 0.000 0.472 391 L N 4.075 125.330 121.223 0.053 0.000 2.326 391 L HA 0.232 4.547 4.340 -0.041 0.000 0.278 391 L C -0.515 176.380 176.870 0.042 0.000 1.092 391 L CA -0.085 54.781 54.840 0.044 0.000 0.810 391 L CB 0.853 42.934 42.059 0.036 0.000 1.153 391 L HN 0.707 nan 8.230 nan 0.000 0.439 392 N N 4.578 123.301 118.700 0.038 0.000 2.430 392 N HA 0.337 5.053 4.740 -0.041 0.000 0.265 392 N C -1.113 174.406 175.510 0.014 0.000 1.100 392 N CA 0.019 53.086 53.050 0.028 0.000 0.961 392 N CB 0.391 38.893 38.487 0.025 0.000 1.075 392 N HN 0.613 nan 8.380 nan 0.000 0.478 393 R N 2.362 122.869 120.500 0.012 0.000 2.795 393 R HA 0.226 4.541 4.340 -0.041 0.000 0.275 393 R C 0.672 176.971 176.300 -0.001 0.000 0.981 393 R CA -0.752 55.351 56.100 0.006 0.000 0.917 393 R CB 1.321 31.629 30.300 0.014 0.000 1.202 393 R HN 0.567 nan 8.270 nan 0.000 0.469 394 Q N 0.988 120.783 119.800 -0.008 0.000 2.368 394 Q HA -0.172 4.144 4.340 -0.041 0.000 0.210 394 Q C 0.711 176.709 176.000 -0.003 0.000 0.982 394 Q CA 1.457 57.252 55.803 -0.014 0.000 0.884 394 Q CB -0.005 28.724 28.738 -0.016 0.000 0.933 394 Q HN 0.476 nan 8.270 nan 0.000 0.460 395 N N -1.224 117.480 118.700 0.007 0.000 2.197 395 N HA -0.002 4.713 4.740 -0.041 0.000 0.228 395 N C -0.489 175.033 175.510 0.021 0.000 1.212 395 N CA -0.001 53.057 53.050 0.013 0.000 0.883 395 N CB 0.666 39.160 38.487 0.012 0.000 1.107 395 N HN 0.082 nan 8.380 nan 0.000 0.519 396 Q N 0.622 120.436 119.800 0.024 0.000 3.007 396 Q HA 0.387 4.702 4.340 -0.041 0.000 0.321 396 Q C 0.373 176.397 176.000 0.041 0.000 0.784 396 Q CA -0.121 55.703 55.803 0.034 0.000 0.990 396 Q CB 0.720 29.478 28.738 0.034 0.000 1.493 396 Q HN 0.145 nan 8.270 nan 0.000 0.382 397 I N 0.175 120.773 120.570 0.048 0.000 2.162 397 I HA -0.008 4.137 4.170 -0.041 0.000 0.238 397 I C 0.932 177.119 176.117 0.116 0.000 1.076 397 I CA 0.857 62.196 61.300 0.064 0.000 1.353 397 I CB 0.228 38.264 38.000 0.060 0.000 1.063 397 I HN 0.281 nan 8.210 nan 0.000 0.408 398 A N 0.173 123.070 122.820 0.129 0.000 2.520 398 A HA 0.579 4.875 4.320 -0.041 0.000 0.298 398 A C -0.606 177.015 177.584 0.062 0.000 1.051 398 A CA -0.622 51.489 52.037 0.123 0.000 0.690 398 A CB 1.182 20.295 19.000 0.188 0.000 1.281 398 A HN 0.044 nan 8.150 nan 0.000 0.402 399 V N -0.038 119.898 119.914 0.037 0.000 2.924 399 V HA 0.314 4.410 4.120 -0.041 0.000 0.305 399 V C 0.586 176.669 176.094 -0.020 0.000 1.073 399 V CA 0.251 62.554 62.300 0.005 0.000 1.098 399 V CB 0.725 32.542 31.823 -0.010 0.000 1.000 399 V HN 0.779 nan 8.190 nan 0.000 0.484 400 D N 1.128 121.511 120.400 -0.028 0.000 2.310 400 D HA -0.070 4.545 4.640 -0.041 0.000 0.212 400 D C 1.906 178.178 176.300 -0.046 0.000 0.965 400 D CA 0.923 54.901 54.000 -0.037 0.000 0.879 400 D CB 0.098 40.880 40.800 -0.030 0.000 0.921 400 D HN 0.740 nan 8.370 nan 0.000 0.510 401 E N 0.054 120.218 120.200 -0.059 0.000 2.153 401 E HA -0.109 4.216 4.350 -0.041 0.000 0.194 401 E C 2.173 178.795 176.600 0.036 0.000 0.988 401 E CA 0.596 56.971 56.400 -0.041 0.000 0.811 401 E CB 0.083 29.715 29.700 -0.114 0.000 0.746 401 E HN 0.573 nan 8.360 nan 0.000 0.466 402 I N -3.566 116.989 120.570 -0.026 0.000 4.035 402 I HA 0.227 4.373 4.170 -0.041 0.000 0.321 402 I C 2.243 178.252 176.117 -0.180 0.000 1.289 402 I CA -0.083 61.142 61.300 -0.124 0.000 1.236 402 I CB 0.153 38.050 38.000 -0.171 0.000 1.076 402 I HN -0.184 nan 8.210 nan 0.000 0.418 403 R N 0.980 121.413 120.500 -0.112 0.000 2.173 403 R HA 0.087 4.402 4.340 -0.041 0.000 0.208 403 R C 1.624 177.870 176.300 -0.090 0.000 1.035 403 R CA 0.859 56.895 56.100 -0.106 0.000 1.004 403 R CB 0.370 30.635 30.300 -0.058 0.000 0.917 403 R HN 0.360 nan 8.270 nan 0.000 0.462 404 E N -0.616 119.544 120.200 -0.067 0.000 2.367 404 E HA 0.081 4.406 4.350 -0.041 0.000 0.204 404 E C 0.764 177.343 176.600 -0.035 0.000 0.840 404 E CA 0.347 56.718 56.400 -0.048 0.000 1.051 404 E CB 0.694 30.375 29.700 -0.031 0.000 1.051 404 E HN 0.163 nan 8.360 nan 0.000 0.509 405 R N 0.886 121.375 120.500 -0.018 0.000 2.613 405 R HA 0.247 4.562 4.340 -0.041 0.000 0.361 405 R C 0.146 176.491 176.300 0.075 0.000 1.072 405 R CA -0.336 55.785 56.100 0.035 0.000 1.089 405 R CB 0.366 30.700 30.300 0.056 0.000 1.343 405 R HN -0.085 nan 8.270 nan 0.000 0.571 406 L N 1.462 122.627 121.223 -0.096 0.000 2.559 406 L HA 0.006 4.321 4.340 -0.041 0.000 0.274 406 L C 0.154 176.887 176.870 -0.228 0.000 1.205 406 L CA 1.048 55.655 54.840 -0.389 0.000 0.907 406 L CB -0.494 41.138 42.059 -0.711 0.000 1.153 406 L HN 0.430 nan 8.230 nan 0.000 0.490 407 F N 2.345 122.187 119.950 -0.181 0.000 3.100 407 F HA -0.351 4.153 4.527 -0.038 0.000 0.283 407 F C 1.632 177.519 175.800 0.145 0.000 0.900 407 F CA 0.825 58.869 58.000 0.074 0.000 1.010 407 F CB -1.182 37.836 39.000 0.030 0.000 1.029 407 F HN 0.763 nan 8.300 nan 0.000 0.637 408 E N 0.869 121.277 120.200 0.346 0.000 2.118 408 E HA -0.251 4.075 4.350 -0.041 0.000 0.195 408 E C 1.864 178.573 176.600 0.182 0.000 0.992 408 E CA 1.816 58.342 56.400 0.210 0.000 0.804 408 E CB -0.015 29.785 29.700 0.168 0.000 0.741 408 E HN 0.684 nan 8.360 nan 0.000 0.458 409 Q N -0.452 119.482 119.800 0.224 0.000 2.436 409 Q HA -0.062 4.254 4.340 -0.041 0.000 0.209 409 Q C 1.692 177.763 176.000 0.118 0.000 0.965 409 Q CA 1.152 57.050 55.803 0.160 0.000 0.910 409 Q CB 0.688 29.535 28.738 0.181 0.000 0.980 409 Q HN 0.352 nan 8.270 nan 0.000 0.491 410 V N -4.058 115.935 119.914 0.132 0.000 3.253 410 V HA 0.335 4.430 4.120 -0.041 0.000 0.320 410 V C 0.046 176.158 176.094 0.030 0.000 1.442 410 V CA -0.263 62.058 62.300 0.034 0.000 1.097 410 V CB 0.383 32.160 31.823 -0.077 0.000 1.008 410 V HN -0.002 nan 8.190 nan 0.000 0.463 411 M N 0.993 120.643 119.600 0.082 0.000 2.658 411 M HA 0.524 4.979 4.480 -0.041 0.000 0.295 411 M C 1.249 177.582 176.300 0.055 0.000 1.248 411 M CA -0.488 54.857 55.300 0.075 0.000 0.843 411 M CB 2.218 34.890 32.600 0.120 0.000 1.749 411 M HN 0.254 nan 8.290 nan 0.000 0.464 412 R N 0.846 121.370 120.500 0.039 0.000 2.120 412 R HA 0.045 4.361 4.340 -0.041 0.000 0.234 412 R C 0.511 176.826 176.300 0.026 0.000 1.123 412 R CA 1.285 57.400 56.100 0.025 0.000 0.975 412 R CB -0.518 29.790 30.300 0.014 0.000 0.866 412 R HN 0.695 nan 8.270 nan 0.000 0.446 413 I N -4.172 116.417 120.570 0.032 0.000 3.191 413 I HA 0.606 4.751 4.170 -0.041 0.000 0.313 413 I C -0.274 175.864 176.117 0.036 0.000 1.193 413 I CA -1.575 59.741 61.300 0.025 0.000 0.968 413 I CB 1.941 39.945 38.000 0.007 0.000 1.262 413 I HN -0.055 nan 8.210 nan 0.000 0.456 414 G N 2.761 111.577 108.800 0.026 0.000 2.442 414 G HA2 0.502 4.437 3.960 -0.041 0.000 0.249 414 G HA3 0.502 4.437 3.960 -0.041 0.000 0.249 414 G C -0.400 174.485 174.900 -0.025 0.000 1.263 414 G CA -0.583 44.529 45.100 0.020 0.000 0.846 414 G HN 0.580 nan 8.290 nan 0.000 0.555 415 L N 0.689 121.868 121.223 -0.072 0.000 2.448 415 L HA 0.440 4.756 4.340 -0.041 0.000 0.258 415 L C -0.214 176.550 176.870 -0.176 0.000 1.104 415 L CA -0.922 53.843 54.840 -0.125 0.000 0.800 415 L CB 1.349 43.306 42.059 -0.171 0.000 1.241 415 L HN 0.377 nan 8.230 nan 0.000 0.472 416 D N 0.606 120.897 120.400 -0.180 0.000 2.462 416 D HA 0.169 4.784 4.640 -0.041 0.000 0.245 416 D C 0.315 176.461 176.300 -0.256 0.000 1.122 416 D CA -0.513 53.372 54.000 -0.191 0.000 0.864 416 D CB 1.650 42.368 40.800 -0.137 0.000 1.098 416 D HN 0.271 nan 8.370 nan 0.000 0.541 417 L N 6.421 127.437 121.223 -0.346 0.000 1.994 417 L HA 0.080 4.395 4.340 -0.041 0.000 0.208 417 L C -1.034 175.557 176.870 -0.464 0.000 1.071 417 L CA 1.940 56.509 54.840 -0.452 0.000 0.745 417 L CB -1.164 40.527 42.059 -0.613 0.000 0.892 417 L HN 0.349 nan 8.230 nan 0.000 0.431 418 P HA -0.150 nan 4.420 nan 0.000 0.215 418 P C 1.538 178.582 177.300 -0.427 0.000 1.153 418 P CA 2.052 64.779 63.100 -0.621 0.000 0.853 418 P CB -0.149 31.391 31.700 -0.266 0.000 0.788 419 A N -0.876 121.798 122.820 -0.245 0.000 1.930 419 A HA -0.146 4.150 4.320 -0.041 0.000 0.217 419 A C 2.175 179.659 177.584 -0.167 0.000 1.175 419 A CA 1.328 53.265 52.037 -0.166 0.000 0.627 419 A CB -1.614 17.303 19.000 -0.138 0.000 0.815 419 A HN 0.111 nan 8.150 nan 0.000 0.443 420 L N -0.432 120.690 121.223 -0.167 0.000 2.093 420 L HA -0.207 4.108 4.340 -0.041 0.000 0.208 420 L C 2.279 179.117 176.870 -0.054 0.000 1.085 420 L CA 1.499 56.310 54.840 -0.048 0.000 0.755 420 L CB -0.634 41.394 42.059 -0.052 0.000 0.904 420 L HN 0.511 nan 8.230 nan 0.000 0.435 421 N N -0.300 118.260 118.700 -0.235 0.000 2.120 421 N HA -0.174 4.541 4.740 -0.041 0.000 0.188 421 N C 1.921 177.365 175.510 -0.110 0.000 1.024 421 N CA 1.166 54.055 53.050 -0.269 0.000 0.852 421 N CB -0.089 37.957 38.487 -0.735 0.000 1.003 421 N HN 0.318 nan 8.380 nan 0.000 0.424 422 M N 0.038 119.588 119.600 -0.085 0.000 2.254 422 M HA -0.116 4.340 4.480 -0.041 0.000 0.265 422 M C 2.205 178.515 176.300 0.017 0.000 1.066 422 M CA 1.139 56.463 55.300 0.041 0.000 1.123 422 M CB -0.009 32.645 32.600 0.090 0.000 1.388 422 M HN 0.076 nan 8.290 nan 0.000 0.425 423 Q N 0.596 120.348 119.800 -0.080 0.000 2.172 423 Q HA -0.143 4.172 4.340 -0.041 0.000 0.200 423 Q C 1.952 177.936 176.000 -0.028 0.000 0.964 423 Q CA 1.519 57.185 55.803 -0.228 0.000 0.855 423 Q CB -0.034 28.316 28.738 -0.647 0.000 0.918 423 Q HN 0.175 nan 8.270 nan 0.000 0.444 424 R N -0.115 120.482 120.500 0.161 0.000 2.092 424 R HA -0.068 4.247 4.340 -0.041 0.000 0.231 424 R C 2.185 178.517 176.300 0.053 0.000 1.119 424 R CA 1.836 58.079 56.100 0.239 0.000 0.970 424 R CB -0.643 29.704 30.300 0.079 0.000 0.864 424 R HN 0.430 nan 8.270 nan 0.000 0.440 425 S N -0.225 115.509 115.700 0.057 0.000 2.399 425 S HA -0.147 4.298 4.470 -0.041 0.000 0.231 425 S C 1.957 176.670 174.600 0.188 0.000 1.022 425 S CA 1.038 59.301 58.200 0.106 0.000 0.983 425 S CB -0.287 62.993 63.200 0.133 0.000 0.803 425 S HN 0.366 nan 8.310 nan 0.000 0.480 426 R N 1.181 121.797 120.500 0.192 0.000 2.073 426 R HA 0.025 4.341 4.340 -0.041 0.000 0.229 426 R C 2.215 178.651 176.300 0.227 0.000 1.120 426 R CA 1.300 57.525 56.100 0.209 0.000 0.967 426 R CB -0.559 29.881 30.300 0.234 0.000 0.862 426 R HN 0.489 nan 8.270 nan 0.000 0.436 427 D N 0.383 120.973 120.400 0.316 0.000 2.149 427 D HA -0.184 4.432 4.640 -0.041 0.000 0.198 427 D C 1.232 177.758 176.300 0.377 0.000 0.990 427 D CA 1.390 55.614 54.000 0.373 0.000 0.839 427 D CB -0.036 41.158 40.800 0.658 0.000 0.948 427 D HN 0.422 nan 8.370 nan 0.000 0.460 428 H N -1.404 117.770 119.070 0.173 0.000 2.539 428 H HA 0.237 4.769 4.556 -0.041 0.000 0.267 428 H C 1.086 176.484 175.328 0.116 0.000 0.982 428 H CA 0.031 56.160 56.048 0.134 0.000 1.146 428 H CB 0.249 30.094 29.762 0.138 0.000 1.382 428 H HN 0.267 nan 8.280 nan 0.000 0.577 429 G N 1.770 110.700 108.800 0.217 0.000 2.305 429 G HA2 -0.294 3.642 3.960 -0.041 0.000 0.287 429 G HA3 -0.294 3.642 3.960 -0.041 0.000 0.287 429 G C 0.095 175.100 174.900 0.176 0.000 1.036 429 G CA -0.010 45.179 45.100 0.149 0.000 0.887 429 G HN 0.289 nan 8.290 nan 0.000 0.505 430 L N 0.044 121.408 121.223 0.235 0.000 2.380 430 L HA 0.328 4.644 4.340 -0.041 0.000 0.273 430 L C -1.220 175.824 176.870 0.290 0.000 1.138 430 L CA -1.864 53.164 54.840 0.314 0.000 0.832 430 L CB 0.626 42.891 42.059 0.344 0.000 1.124 430 L HN -0.009 nan 8.230 nan 0.000 0.454 431 P HA 0.083 nan 4.420 nan 0.000 0.271 431 P C 0.091 177.505 177.300 0.190 0.000 1.233 431 P CA -0.244 62.879 63.100 0.038 0.000 0.789 431 P CB 0.556 32.023 31.700 -0.389 0.000 0.951 432 G N -0.411 108.443 108.800 0.091 0.000 2.653 432 G HA2 -0.025 3.910 3.960 -0.041 0.000 0.265 432 G HA3 -0.025 3.910 3.960 -0.041 0.000 0.265 432 G C 0.370 175.416 174.900 0.244 0.000 1.237 432 G CA -0.165 45.032 45.100 0.162 0.000 0.946 432 G HN 0.484 nan 8.290 nan 0.000 0.522 433 Y N 0.482 120.838 120.300 0.094 0.000 2.040 433 Y HA -0.286 4.240 4.550 -0.040 0.000 0.275 433 Y C 2.749 178.717 175.900 0.112 0.000 1.171 433 Y CA 2.775 60.940 58.100 0.107 0.000 1.123 433 Y CB -0.236 38.217 38.460 -0.012 0.000 0.963 433 Y HN 0.437 nan 8.280 nan 0.000 0.493 434 N N 0.288 118.999 118.700 0.019 0.000 2.149 434 N HA -0.177 4.539 4.740 -0.041 0.000 0.188 434 N C 1.927 177.376 175.510 -0.100 0.000 1.019 434 N CA 1.411 54.409 53.050 -0.086 0.000 0.857 434 N CB -0.801 37.697 38.487 0.018 0.000 0.997 434 N HN 0.570 nan 8.380 nan 0.000 0.426 435 A N -0.219 122.530 122.820 -0.118 0.000 1.902 435 A HA -0.118 4.177 4.320 -0.041 0.000 0.217 435 A C 2.055 179.472 177.584 -0.277 0.000 1.181 435 A CA 1.086 52.978 52.037 -0.242 0.000 0.623 435 A CB -1.035 17.733 19.000 -0.387 0.000 0.818 435 A HN 0.441 nan 8.150 nan 0.000 0.443 436 W N -0.521 120.763 121.300 -0.027 0.000 2.436 436 W HA -0.014 4.617 4.660 -0.047 0.000 0.284 436 W C 2.532 179.058 176.519 0.013 0.000 1.225 436 W CA 0.519 57.871 57.345 0.012 0.000 1.271 436 W CB 0.021 29.461 29.460 -0.033 0.000 1.114 436 W HN 0.152 nan 8.180 nan 0.000 0.559 437 R N 0.377 120.889 120.500 0.019 0.000 2.075 437 R HA -0.090 4.226 4.340 -0.041 0.000 0.232 437 R C 2.031 178.337 176.300 0.010 0.000 1.126 437 R CA 1.289 57.343 56.100 -0.077 0.000 0.963 437 R CB -0.957 29.178 30.300 -0.276 0.000 0.858 437 R HN 0.270 nan 8.270 nan 0.000 0.435 438 R N 0.049 120.549 120.500 0.001 0.000 2.073 438 R HA -0.158 4.157 4.340 -0.041 0.000 0.234 438 R C 2.246 178.574 176.300 0.047 0.000 1.134 438 R CA 1.640 57.743 56.100 0.006 0.000 0.952 438 R CB -0.483 29.805 30.300 -0.021 0.000 0.850 438 R HN 0.153 nan 8.270 nan 0.000 0.433 439 F N 0.600 120.526 119.950 -0.040 0.000 2.161 439 F HA -0.241 4.262 4.527 -0.040 0.000 0.300 439 F C 1.791 177.637 175.800 0.077 0.000 1.089 439 F CA 1.453 59.459 58.000 0.010 0.000 1.282 439 F CB -0.341 38.680 39.000 0.034 0.000 1.010 439 F HN 0.069 nan 8.300 nan 0.000 0.485 440 c N 0.973 119.612 118.600 0.065 0.000 2.576 440 c HA 0.359 4.904 4.570 -0.041 0.000 0.267 440 c C 1.910 175.983 174.090 -0.029 0.000 1.364 440 c CA 0.691 57.013 56.329 -0.011 0.000 1.723 440 c CB -1.432 41.169 42.510 0.151 0.000 1.778 440 c HN 0.911 nan 8.230 nan 0.000 0.572 441 G N 0.805 109.579 108.800 -0.043 0.000 2.160 441 G HA2 -0.242 3.694 3.960 -0.041 0.000 0.251 441 G HA3 -0.242 3.694 3.960 -0.041 0.000 0.251 441 G C -0.114 174.781 174.900 -0.008 0.000 1.008 441 G CA 0.023 45.104 45.100 -0.033 0.000 0.724 441 G HN 0.537 nan 8.290 nan 0.000 0.514 442 L N 0.111 121.335 121.223 0.001 0.000 2.334 442 L HA 0.493 4.808 4.340 -0.041 0.000 0.275 442 L C -1.890 174.973 176.870 -0.012 0.000 1.036 442 L CA -2.533 52.307 54.840 0.001 0.000 0.807 442 L CB 1.449 43.509 42.059 0.002 0.000 1.231 442 L HN -0.166 nan 8.230 nan 0.000 0.438 443 P HA 0.012 nan 4.420 nan 0.000 0.266 443 P C -1.361 175.938 177.300 -0.002 0.000 1.195 443 P CA -0.060 63.042 63.100 0.002 0.000 0.768 443 P CB 0.384 32.093 31.700 0.015 0.000 0.838 444 Q N 4.532 124.333 119.800 0.001 0.000 2.398 444 Q HA 0.301 4.617 4.340 -0.041 0.000 0.251 444 Q C -2.085 173.944 176.000 0.049 0.000 0.999 444 Q CA -1.815 53.993 55.803 0.008 0.000 0.874 444 Q CB 0.401 29.136 28.738 -0.006 0.000 1.215 444 Q HN 0.353 nan 8.270 nan 0.000 0.470 445 P HA 0.001 nan 4.420 nan 0.000 0.271 445 P C -0.388 176.964 177.300 0.086 0.000 1.220 445 P CA -0.012 63.145 63.100 0.095 0.000 0.768 445 P CB 1.363 33.141 31.700 0.131 0.000 0.848 446 E N 0.906 121.141 120.200 0.058 0.000 2.389 446 E HA 0.050 4.375 4.350 -0.041 0.000 0.199 446 E C 1.008 177.634 176.600 0.044 0.000 0.978 446 E CA 0.788 57.218 56.400 0.049 0.000 0.912 446 E CB 0.233 29.954 29.700 0.036 0.000 0.907 446 E HN 0.587 nan 8.360 nan 0.000 0.494 447 T N -2.688 111.890 114.554 0.041 0.000 2.927 447 T HA 0.346 4.672 4.350 -0.041 0.000 0.286 447 T C 1.140 175.860 174.700 0.033 0.000 1.040 447 T CA -0.520 61.601 62.100 0.034 0.000 1.010 447 T CB 1.914 70.799 68.868 0.028 0.000 1.177 447 T HN -0.206 nan 8.240 nan 0.000 0.546 448 V N 1.265 121.196 119.914 0.028 0.000 2.490 448 V HA 0.091 4.186 4.120 -0.041 0.000 0.250 448 V C 2.362 178.469 176.094 0.021 0.000 1.061 448 V CA 2.753 65.067 62.300 0.024 0.000 1.064 448 V CB -1.201 30.635 31.823 0.021 0.000 0.670 448 V HN 1.088 nan 8.190 nan 0.000 0.461 449 G N -1.379 107.434 108.800 0.021 0.000 2.402 449 G HA2 -0.257 3.678 3.960 -0.041 0.000 0.216 449 G HA3 -0.257 3.678 3.960 -0.041 0.000 0.216 449 G C 1.424 176.338 174.900 0.024 0.000 1.162 449 G CA 0.878 45.989 45.100 0.020 0.000 0.777 449 G HN 0.574 nan 8.290 nan 0.000 0.539 450 Q N -0.684 119.133 119.800 0.029 0.000 2.079 450 Q HA 0.001 4.317 4.340 -0.041 0.000 0.200 450 Q C 2.462 178.489 176.000 0.045 0.000 0.974 450 Q CA 0.930 56.754 55.803 0.036 0.000 0.840 450 Q CB -0.236 28.526 28.738 0.041 0.000 0.898 450 Q HN 0.397 nan 8.270 nan 0.000 0.430 451 L N 0.375 121.624 121.223 0.043 0.000 2.093 451 L HA -0.037 4.279 4.340 -0.041 0.000 0.208 451 L C 2.061 178.944 176.870 0.022 0.000 1.085 451 L CA 2.074 56.938 54.840 0.039 0.000 0.755 451 L CB -0.911 41.156 42.059 0.014 0.000 0.904 451 L HN 0.186 nan 8.230 nan 0.000 0.435 452 G N -2.057 106.754 108.800 0.018 0.000 2.432 452 G HA2 -0.230 3.706 3.960 -0.041 0.000 0.219 452 G HA3 -0.230 3.706 3.960 -0.041 0.000 0.219 452 G C 1.421 176.331 174.900 0.017 0.000 1.135 452 G CA 1.163 46.270 45.100 0.012 0.000 0.767 452 G HN 0.432 nan 8.290 nan 0.000 0.550 453 T N 0.740 115.307 114.554 0.023 0.000 2.770 453 T HA -0.073 4.253 4.350 -0.041 0.000 0.263 453 T C 2.559 177.277 174.700 0.031 0.000 1.039 453 T CA 1.093 63.207 62.100 0.024 0.000 1.142 453 T CB -0.236 68.648 68.868 0.025 0.000 0.868 453 T HN 0.055 nan 8.240 nan 0.000 0.435 454 V N 1.651 121.592 119.914 0.045 0.000 2.343 454 V HA -0.080 4.015 4.120 -0.041 0.000 0.247 454 V C 2.295 178.420 176.094 0.052 0.000 1.051 454 V CA 1.504 63.841 62.300 0.063 0.000 1.036 454 V CB -0.589 31.300 31.823 0.111 0.000 0.654 454 V HN 0.456 nan 8.190 nan 0.000 0.451 455 L N -1.092 120.151 121.223 0.033 0.000 2.509 455 L HA 0.180 4.495 4.340 -0.041 0.000 0.222 455 L C 1.140 178.014 176.870 0.008 0.000 1.123 455 L CA 0.173 55.021 54.840 0.012 0.000 0.856 455 L CB -0.285 41.766 42.059 -0.014 0.000 0.985 455 L HN 0.269 nan 8.230 nan 0.000 0.456 456 R N 1.140 121.647 120.500 0.012 0.000 3.525 456 R HA -0.190 4.125 4.340 -0.041 0.000 0.276 456 R C -0.262 176.041 176.300 0.005 0.000 1.116 456 R CA 0.436 56.542 56.100 0.009 0.000 0.745 456 R CB -2.020 28.286 30.300 0.009 0.000 1.185 456 R HN 0.372 nan 8.270 nan 0.000 0.454 457 N N 0.243 118.945 118.700 0.003 0.000 2.875 457 N HA 0.035 4.750 4.740 -0.041 0.000 0.253 457 N C 0.026 175.536 175.510 0.000 0.000 1.296 457 N CA -0.325 52.725 53.050 0.000 0.000 0.816 457 N CB 1.081 39.565 38.487 -0.005 0.000 1.504 457 N HN 0.067 nan 8.380 nan 0.000 0.582 458 L N 4.044 125.269 121.223 0.004 0.000 2.156 458 L HA 0.158 4.473 4.340 -0.041 0.000 0.208 458 L C 2.202 179.075 176.870 0.004 0.000 1.095 458 L CA 1.839 56.682 54.840 0.005 0.000 0.770 458 L CB -0.226 41.837 42.059 0.007 0.000 0.914 458 L HN 0.575 nan 8.230 nan 0.000 0.439 459 K N -0.756 119.646 120.400 0.004 0.000 2.032 459 K HA -0.230 4.065 4.320 -0.041 0.000 0.209 459 K C 2.116 178.718 176.600 0.003 0.000 1.048 459 K CA 1.985 58.275 56.287 0.004 0.000 0.927 459 K CB -0.337 32.166 32.500 0.004 0.000 0.712 459 K HN 0.322 nan 8.250 nan 0.000 0.441 460 L N 0.885 122.108 121.223 -0.001 0.000 2.093 460 L HA -0.012 4.303 4.340 -0.041 0.000 0.208 460 L C 2.144 179.010 176.870 -0.006 0.000 1.085 460 L CA 1.899 56.737 54.840 -0.005 0.000 0.755 460 L CB -0.632 41.418 42.059 -0.014 0.000 0.904 460 L HN 0.221 nan 8.230 nan 0.000 0.435 461 A N -0.202 122.612 122.820 -0.009 0.000 1.902 461 A HA -0.207 4.088 4.320 -0.041 0.000 0.217 461 A C 2.411 179.999 177.584 0.007 0.000 1.181 461 A CA 1.731 53.763 52.037 -0.009 0.000 0.623 461 A CB -0.519 18.479 19.000 -0.004 0.000 0.818 461 A HN 0.504 nan 8.150 nan 0.000 0.443 462 R N -0.314 120.192 120.500 0.010 0.000 2.075 462 R HA -0.091 4.224 4.340 -0.041 0.000 0.232 462 R C 2.192 178.503 176.300 0.019 0.000 1.126 462 R CA 1.487 57.596 56.100 0.015 0.000 0.963 462 R CB -0.330 29.977 30.300 0.011 0.000 0.858 462 R HN 0.515 nan 8.270 nan 0.000 0.435 463 K N 0.760 121.170 120.400 0.016 0.000 2.026 463 K HA -0.110 4.185 4.320 -0.041 0.000 0.208 463 K C 2.189 178.811 176.600 0.036 0.000 1.048 463 K CA 1.206 57.503 56.287 0.017 0.000 0.929 463 K CB -0.186 32.323 32.500 0.014 0.000 0.713 463 K HN 0.117 nan 8.250 nan 0.000 0.439 464 L N 0.420 121.679 121.223 0.060 0.000 2.083 464 L HA -0.175 4.140 4.340 -0.041 0.000 0.209 464 L C 2.469 179.447 176.870 0.179 0.000 1.083 464 L CA 0.761 55.690 54.840 0.149 0.000 0.752 464 L CB -0.252 41.857 42.059 0.084 0.000 0.899 464 L HN 0.238 nan 8.230 nan 0.000 0.433 465 M N -0.956 118.699 119.600 0.093 0.000 2.254 465 M HA -0.105 4.350 4.480 -0.041 0.000 0.265 465 M C 2.161 178.498 176.300 0.063 0.000 1.066 465 M CA 1.306 56.656 55.300 0.084 0.000 1.123 465 M CB -0.854 31.777 32.600 0.050 0.000 1.388 465 M HN 0.144 nan 8.290 nan 0.000 0.425 466 E N 0.199 120.420 120.200 0.034 0.000 2.106 466 E HA -0.130 4.196 4.350 -0.041 0.000 0.192 466 E C 2.104 178.693 176.600 -0.018 0.000 0.984 466 E CA 0.913 57.318 56.400 0.008 0.000 0.806 466 E CB -0.290 29.408 29.700 -0.003 0.000 0.750 466 E HN 0.489 nan 8.360 nan 0.000 0.458 467 Q N -0.535 119.238 119.800 -0.045 0.000 2.062 467 Q HA -0.031 4.284 4.340 -0.041 0.000 0.196 467 Q C 1.945 177.811 176.000 -0.223 0.000 0.967 467 Q CA 1.147 56.838 55.803 -0.185 0.000 0.832 467 Q CB -0.289 28.252 28.738 -0.328 0.000 0.899 467 Q HN 0.439 nan 8.270 nan 0.000 0.442 468 Y N -0.890 119.415 120.300 0.009 0.000 2.509 468 Y HA 0.214 4.765 4.550 0.001 0.000 0.270 468 Y C 1.829 177.741 175.900 0.020 0.000 1.103 468 Y CA 0.620 58.730 58.100 0.018 0.000 1.278 468 Y CB 0.343 38.815 38.460 0.021 0.000 1.087 468 Y HN 0.299 nan 8.280 nan 0.000 0.542 469 G N -0.317 108.578 108.800 0.158 0.000 2.550 469 G HA2 -0.328 3.608 3.960 -0.041 0.000 0.233 469 G HA3 -0.328 3.608 3.960 -0.041 0.000 0.233 469 G C 0.552 175.508 174.900 0.094 0.000 1.170 469 G CA 0.730 45.890 45.100 0.100 0.000 0.693 469 G HN 0.478 nan 8.290 nan 0.000 0.512 470 T N 0.318 114.940 114.554 0.113 0.000 2.916 470 T HA 0.646 4.972 4.350 -0.041 0.000 0.305 470 T C -2.233 172.506 174.700 0.065 0.000 1.119 470 T CA -0.576 61.571 62.100 0.079 0.000 1.008 470 T CB 2.280 71.188 68.868 0.067 0.000 1.129 470 T HN -0.061 nan 8.240 nan 0.000 0.480 471 P HA 0.053 nan 4.420 nan 0.000 0.230 471 P C 1.158 178.516 177.300 0.096 0.000 1.158 471 P CA 0.451 63.581 63.100 0.051 0.000 0.769 471 P CB 0.160 31.929 31.700 0.114 0.000 0.807 472 N N -0.440 118.305 118.700 0.075 0.000 2.381 472 N HA -0.072 4.643 4.740 -0.041 0.000 0.182 472 N C 0.964 176.504 175.510 0.050 0.000 1.025 472 N CA 0.952 54.041 53.050 0.066 0.000 0.888 472 N CB -0.501 38.013 38.487 0.046 0.000 0.965 472 N HN 0.179 nan 8.380 nan 0.000 0.438 473 N N 0.283 118.997 118.700 0.024 0.000 2.254 473 N HA 0.182 4.897 4.740 -0.041 0.000 0.190 473 N C 0.187 175.577 175.510 -0.201 0.000 1.107 473 N CA -0.104 52.959 53.050 0.021 0.000 0.869 473 N CB 0.674 39.243 38.487 0.137 0.000 0.983 473 N HN 0.216 nan 8.380 nan 0.000 0.487 474 I N 2.016 122.292 120.570 -0.489 0.000 2.752 474 I HA -0.095 4.051 4.170 -0.041 0.000 0.289 474 I C 0.242 176.132 176.117 -0.378 0.000 1.197 474 I CA 0.301 60.950 61.300 -1.085 0.000 1.432 474 I CB 0.289 37.838 38.000 -0.752 0.000 1.359 474 I HN -0.074 nan 8.210 nan 0.000 0.571 475 D N 5.773 126.022 120.400 -0.252 0.000 2.414 475 D HA -0.032 4.583 4.640 -0.041 0.000 0.242 475 D C 1.152 177.540 176.300 0.147 0.000 1.129 475 D CA -0.166 53.898 54.000 0.105 0.000 0.885 475 D CB 1.423 42.370 40.800 0.245 0.000 1.198 475 D HN 0.428 nan 8.370 nan 0.000 0.437 476 I N 2.141 122.832 120.570 0.202 0.000 2.145 476 I HA -0.256 3.889 4.170 -0.041 0.000 0.244 476 I C 1.926 178.126 176.117 0.139 0.000 1.075 476 I CA 1.512 62.910 61.300 0.163 0.000 1.332 476 I CB -0.302 37.700 38.000 0.004 0.000 1.033 476 I HN 0.656 nan 8.210 nan 0.000 0.410 477 W N 0.264 121.574 121.300 0.016 0.000 2.355 477 W HA -0.292 4.339 4.660 -0.049 0.000 0.309 477 W C 2.522 179.062 176.519 0.035 0.000 1.206 477 W CA 2.335 59.687 57.345 0.012 0.000 1.284 477 W CB -0.457 29.012 29.460 0.014 0.000 1.145 477 W HN 0.232 nan 8.180 nan 0.000 0.502 478 M N 0.995 120.743 119.600 0.248 0.000 2.065 478 M HA 0.007 4.463 4.480 -0.041 0.000 0.259 478 M C 2.257 178.467 176.300 -0.149 0.000 1.069 478 M CA 2.659 57.998 55.300 0.063 0.000 1.110 478 M CB -1.378 31.393 32.600 0.286 0.000 1.328 478 M HN 0.068 nan 8.290 nan 0.000 0.405 479 G N -1.359 107.368 108.800 -0.121 0.000 2.422 479 G HA2 -0.101 3.834 3.960 -0.041 0.000 0.218 479 G HA3 -0.101 3.834 3.960 -0.041 0.000 0.218 479 G C 1.498 176.360 174.900 -0.064 0.000 1.146 479 G CA 0.773 45.721 45.100 -0.255 0.000 0.769 479 G HN 0.653 nan 8.290 nan 0.000 0.547 480 G N 0.759 109.547 108.800 -0.020 0.000 2.433 480 G HA2 -0.169 3.767 3.960 -0.041 0.000 0.216 480 G HA3 -0.169 3.767 3.960 -0.041 0.000 0.216 480 G C 1.909 176.690 174.900 -0.199 0.000 1.186 480 G CA 2.078 47.138 45.100 -0.066 0.000 0.779 480 G HN 0.873 nan 8.290 nan 0.000 0.543 481 V N -1.704 117.956 119.914 -0.423 0.000 3.217 481 V HA 0.090 4.186 4.120 -0.041 0.000 0.264 481 V C 2.335 178.264 176.094 -0.274 0.000 1.135 481 V CA 1.991 64.029 62.300 -0.437 0.000 1.142 481 V CB 0.008 31.339 31.823 -0.819 0.000 0.754 481 V HN 0.182 nan 8.190 nan 0.000 0.484 482 S N -0.219 115.346 115.700 -0.225 0.000 2.446 482 S HA 0.076 4.521 4.470 -0.041 0.000 0.225 482 S C 0.831 175.376 174.600 -0.092 0.000 1.016 482 S CA 0.254 58.365 58.200 -0.148 0.000 0.943 482 S CB -0.261 62.843 63.200 -0.160 0.000 0.786 482 S HN 0.771 nan 8.310 nan 0.000 0.508 483 E N 2.732 122.891 120.200 -0.067 0.000 2.392 483 E HA 0.085 4.411 4.350 -0.041 0.000 0.264 483 E C -2.429 174.156 176.600 -0.026 0.000 1.024 483 E CA -1.661 54.729 56.400 -0.016 0.000 0.903 483 E CB 0.203 29.922 29.700 0.032 0.000 0.963 483 E HN 0.197 nan 8.360 nan 0.000 0.432 484 P HA -0.046 nan 4.420 nan 0.000 0.266 484 P C -0.324 176.967 177.300 -0.015 0.000 1.195 484 P CA 0.344 63.437 63.100 -0.011 0.000 0.768 484 P CB 0.510 32.209 31.700 -0.001 0.000 0.838 485 L N 2.741 123.952 121.223 -0.020 0.000 2.416 485 L HA 0.164 4.480 4.340 -0.041 0.000 0.272 485 L C 1.328 178.185 176.870 -0.020 0.000 1.161 485 L CA -0.172 54.652 54.840 -0.028 0.000 0.845 485 L CB -0.205 41.838 42.059 -0.026 0.000 1.119 485 L HN 0.326 nan 8.230 nan 0.000 0.464 486 K N 2.286 122.671 120.400 -0.026 0.000 2.276 486 K HA 0.109 4.405 4.320 -0.041 0.000 0.259 486 K C 0.265 176.857 176.600 -0.015 0.000 1.001 486 K CA -0.394 55.884 56.287 -0.014 0.000 0.927 486 K CB 0.444 32.937 32.500 -0.012 0.000 0.969 486 K HN 0.450 nan 8.250 nan 0.000 0.490 487 R N 2.104 122.600 120.500 -0.007 0.000 2.502 487 R HA -0.105 4.211 4.340 -0.041 0.000 0.292 487 R C -0.395 175.899 176.300 -0.009 0.000 0.998 487 R CA 0.812 56.909 56.100 -0.005 0.000 1.056 487 R CB 0.079 30.378 30.300 -0.001 0.000 0.939 487 R HN 0.602 nan 8.270 nan 0.000 0.411 488 K N 0.789 121.183 120.400 -0.009 0.000 3.088 488 K HA -0.208 4.087 4.320 -0.041 0.000 0.273 488 K C -0.098 176.486 176.600 -0.026 0.000 1.111 488 K CA 1.001 57.282 56.287 -0.011 0.000 0.803 488 K CB -1.168 31.329 32.500 -0.004 0.000 1.226 488 K HN 0.906 nan 8.250 nan 0.000 0.485 489 G N -0.576 108.203 108.800 -0.036 0.000 2.658 489 G HA2 0.571 4.506 3.960 -0.041 0.000 0.292 489 G HA3 0.571 4.506 3.960 -0.041 0.000 0.292 489 G C -0.115 174.743 174.900 -0.069 0.000 1.320 489 G CA -0.750 44.309 45.100 -0.067 0.000 0.933 489 G HN 0.029 nan 8.290 nan 0.000 0.476 490 R N -0.328 120.106 120.500 -0.110 0.000 2.613 490 R HA 0.284 4.599 4.340 -0.041 0.000 0.361 490 R C 0.053 176.274 176.300 -0.131 0.000 1.072 490 R CA -0.121 55.935 56.100 -0.074 0.000 1.089 490 R CB 0.255 30.557 30.300 0.004 0.000 1.343 490 R HN 0.608 nan 8.270 nan 0.000 0.571 491 V N -4.354 115.448 119.914 -0.186 0.000 3.114 491 V HA 0.900 4.996 4.120 -0.041 0.000 0.308 491 V C 0.337 176.361 176.094 -0.118 0.000 1.168 491 V CA -1.130 61.044 62.300 -0.210 0.000 1.015 491 V CB 1.765 33.365 31.823 -0.372 0.000 1.050 491 V HN 0.065 nan 8.190 nan 0.000 0.433 492 G N 0.579 109.327 108.800 -0.087 0.000 2.525 492 G HA2 0.566 4.501 3.960 -0.041 0.000 0.287 492 G HA3 0.566 4.501 3.960 -0.041 0.000 0.287 492 G C -1.851 173.037 174.900 -0.020 0.000 1.350 492 G CA -1.007 44.071 45.100 -0.037 0.000 1.039 492 G HN 0.633 nan 8.290 nan 0.000 0.513 493 P HA -0.109 nan 4.420 nan 0.000 0.215 493 P C 2.107 179.427 177.300 0.034 0.000 1.157 493 P CA 0.496 63.621 63.100 0.042 0.000 0.874 493 P CB 0.112 31.842 31.700 0.051 0.000 0.790 494 L N -0.894 120.344 121.223 0.025 0.000 1.994 494 L HA -0.135 4.181 4.340 -0.041 0.000 0.208 494 L C 2.240 179.097 176.870 -0.021 0.000 1.071 494 L CA 1.844 56.695 54.840 0.018 0.000 0.745 494 L CB -1.436 40.639 42.059 0.027 0.000 0.892 494 L HN -0.125 nan 8.230 nan 0.000 0.431 495 L N -0.717 120.474 121.223 -0.053 0.000 2.131 495 L HA -0.178 4.137 4.340 -0.041 0.000 0.210 495 L C 2.625 179.425 176.870 -0.116 0.000 1.092 495 L CA 1.053 55.834 54.840 -0.099 0.000 0.759 495 L CB -0.899 41.069 42.059 -0.151 0.000 0.903 495 L HN 0.399 nan 8.230 nan 0.000 0.435 496 A N -0.687 122.066 122.820 -0.112 0.000 1.933 496 A HA -0.283 4.012 4.320 -0.041 0.000 0.218 496 A C 2.524 179.916 177.584 -0.320 0.000 1.175 496 A CA 1.809 53.774 52.037 -0.120 0.000 0.628 496 A CB -1.186 17.811 19.000 -0.006 0.000 0.814 496 A HN 0.619 nan 8.150 nan 0.000 0.444 497 c N -0.379 118.034 118.600 -0.312 0.000 2.462 497 c HA -0.046 4.500 4.570 -0.041 0.000 0.278 497 c C 2.518 176.377 174.090 -0.385 0.000 1.253 497 c CA 1.173 57.153 56.329 -0.581 0.000 1.713 497 c CB -1.384 41.073 42.510 -0.089 0.000 2.049 497 c HN 0.576 nan 8.230 nan 0.000 0.477 498 I N 0.848 121.354 120.570 -0.107 0.000 2.179 498 I HA -0.167 3.978 4.170 -0.041 0.000 0.242 498 I C 2.489 178.647 176.117 0.069 0.000 1.088 498 I CA 1.904 63.208 61.300 0.006 0.000 1.357 498 I CB -0.398 37.569 38.000 -0.055 0.000 1.051 498 I HN 0.355 nan 8.210 nan 0.000 0.409 499 I N 0.495 121.123 120.570 0.096 0.000 2.202 499 I HA -0.184 3.961 4.170 -0.041 0.000 0.242 499 I C 2.686 178.953 176.117 0.249 0.000 1.091 499 I CA 1.597 63.091 61.300 0.324 0.000 1.368 499 I CB -0.919 37.281 38.000 0.333 0.000 1.058 499 I HN 0.257 nan 8.210 nan 0.000 0.410 500 G N 0.207 108.998 108.800 -0.015 0.000 2.418 500 G HA2 -0.224 3.712 3.960 -0.041 0.000 0.217 500 G HA3 -0.224 3.712 3.960 -0.041 0.000 0.217 500 G C 1.659 176.586 174.900 0.045 0.000 1.158 500 G CA 1.405 46.500 45.100 -0.008 0.000 0.771 500 G HN 0.276 nan 8.290 nan 0.000 0.545 501 T N 0.387 114.874 114.554 -0.111 0.000 2.746 501 T HA -0.143 4.182 4.350 -0.041 0.000 0.267 501 T C 2.344 177.060 174.700 0.027 0.000 1.039 501 T CA 1.705 63.830 62.100 0.041 0.000 1.142 501 T CB -0.151 68.757 68.868 0.066 0.000 0.866 501 T HN 0.338 nan 8.240 nan 0.000 0.444 502 Q N 0.390 120.150 119.800 -0.066 0.000 2.046 502 Q HA -0.006 4.310 4.340 -0.041 0.000 0.200 502 Q C 1.746 177.555 176.000 -0.318 0.000 0.975 502 Q CA 1.671 57.285 55.803 -0.314 0.000 0.836 502 Q CB -0.637 27.654 28.738 -0.744 0.000 0.896 502 Q HN 0.540 nan 8.270 nan 0.000 0.428 503 F N 0.032 119.917 119.950 -0.108 0.000 2.365 503 F HA -0.000 4.502 4.527 -0.041 0.000 0.300 503 F C 2.400 178.296 175.800 0.160 0.000 1.090 503 F CA 1.186 59.195 58.000 0.015 0.000 1.408 503 F CB -0.187 38.776 39.000 -0.062 0.000 1.060 503 F HN 0.122 nan 8.300 nan 0.000 0.534 504 R N 0.760 121.413 120.500 0.254 0.000 2.090 504 R HA -0.101 4.214 4.340 -0.041 0.000 0.228 504 R C 2.004 178.355 176.300 0.086 0.000 1.110 504 R CA 1.195 57.403 56.100 0.180 0.000 0.973 504 R CB -0.068 30.331 30.300 0.165 0.000 0.869 504 R HN 0.155 nan 8.270 nan 0.000 0.440 505 K N 0.270 120.702 120.400 0.053 0.000 2.148 505 K HA -0.060 4.235 4.320 -0.041 0.000 0.204 505 K C 1.959 178.582 176.600 0.038 0.000 1.050 505 K CA 1.048 57.349 56.287 0.023 0.000 0.942 505 K CB 0.020 32.508 32.500 -0.020 0.000 0.724 505 K HN 0.223 nan 8.250 nan 0.000 0.446 506 L N 0.236 121.478 121.223 0.033 0.000 2.313 506 L HA -0.060 4.255 4.340 -0.041 0.000 0.214 506 L C 2.591 179.553 176.870 0.153 0.000 1.119 506 L CA 0.708 55.614 54.840 0.109 0.000 0.809 506 L CB -0.194 41.917 42.059 0.086 0.000 0.933 506 L HN 0.169 nan 8.230 nan 0.000 0.449 507 R N 0.154 120.623 120.500 -0.050 0.000 2.055 507 R HA -0.085 4.230 4.340 -0.041 0.000 0.221 507 R C 1.660 177.753 176.300 -0.344 0.000 1.154 507 R CA 1.203 56.934 56.100 -0.615 0.000 0.975 507 R CB 0.071 29.787 30.300 -0.973 0.000 0.869 507 R HN 0.154 nan 8.270 nan 0.000 0.437 508 D N -0.331 120.018 120.400 -0.085 0.000 2.219 508 D HA -0.051 4.565 4.640 -0.041 0.000 0.205 508 D C 1.281 177.684 176.300 0.171 0.000 0.970 508 D CA 1.318 55.365 54.000 0.077 0.000 0.851 508 D CB -0.142 40.673 40.800 0.025 0.000 0.943 508 D HN 0.491 nan 8.370 nan 0.000 0.488 509 G N -0.393 108.527 108.800 0.199 0.000 3.371 509 G HA2 -0.019 3.917 3.960 -0.041 0.000 0.248 509 G HA3 -0.019 3.917 3.960 -0.041 0.000 0.248 509 G C -0.158 175.074 174.900 0.552 0.000 1.161 509 G CA -0.255 45.036 45.100 0.319 0.000 0.796 509 G HN -0.013 nan 8.290 nan 0.000 0.539 510 D N 0.013 120.694 120.400 0.469 0.000 2.392 510 D HA 0.225 4.840 4.640 -0.041 0.000 0.228 510 D C 1.365 177.634 176.300 -0.051 0.000 1.074 510 D CA -0.754 53.410 54.000 0.273 0.000 0.838 510 D CB 1.321 42.346 40.800 0.376 0.000 1.067 510 D HN 0.057 nan 8.370 nan 0.000 0.511 511 R N 2.733 122.886 120.500 -0.580 0.000 2.148 511 R HA -0.024 4.291 4.340 -0.041 0.000 0.227 511 R C 0.636 176.423 176.300 -0.854 0.000 1.103 511 R CA 1.092 56.445 56.100 -1.246 0.000 0.983 511 R CB 0.010 29.568 30.300 -1.237 0.000 0.874 511 R HN 0.362 nan 8.270 nan 0.000 0.451 512 F N -0.336 119.431 119.950 -0.305 0.000 2.668 512 F HA 0.162 4.664 4.527 -0.041 0.000 0.297 512 F C 0.284 176.070 175.800 -0.022 0.000 1.124 512 F CA -0.785 57.103 58.000 -0.188 0.000 1.353 512 F CB 0.018 38.881 39.000 -0.228 0.000 0.992 512 F HN 0.101 nan 8.300 nan 0.000 0.524 513 W N 3.047 124.326 121.300 -0.035 0.000 2.264 513 W HA -0.115 4.521 4.660 -0.041 0.000 0.331 513 W C 1.344 177.888 176.519 0.041 0.000 1.364 513 W CA -0.662 56.676 57.345 -0.011 0.000 1.253 513 W CB 0.462 29.820 29.460 -0.170 0.000 1.215 513 W HN 0.531 nan 8.180 nan 0.000 0.561 514 W N 4.774 125.639 121.300 -0.726 0.000 2.331 514 W HA -0.238 4.397 4.660 -0.041 0.000 0.291 514 W C 0.659 177.077 176.519 -0.168 0.000 1.214 514 W CA 1.675 58.846 57.345 -0.291 0.000 1.228 514 W CB -0.780 28.475 29.460 -0.342 0.000 1.135 514 W HN 0.476 nan 8.180 nan 0.000 0.537 515 E N 0.637 120.102 120.200 -1.226 0.000 2.478 515 E HA -0.082 4.244 4.350 -0.041 0.000 0.194 515 E C 0.342 176.931 176.600 -0.017 0.000 1.045 515 E CA -0.210 55.756 56.400 -0.723 0.000 0.868 515 E CB -0.279 28.968 29.700 -0.754 0.000 0.885 515 E HN 0.043 nan 8.360 nan 0.000 0.505 516 N N 2.417 121.189 118.700 0.119 0.000 2.483 516 N HA -0.082 4.633 4.740 -0.041 0.000 0.264 516 N C -0.428 175.123 175.510 0.067 0.000 1.197 516 N CA -0.027 53.157 53.050 0.223 0.000 0.927 516 N CB 0.736 39.325 38.487 0.170 0.000 1.065 516 N HN -0.112 nan 8.380 nan 0.000 0.461 517 E N 2.633 122.871 120.200 0.064 0.000 2.585 517 E HA 0.212 4.538 4.350 -0.041 0.000 0.252 517 E C 1.028 177.607 176.600 -0.035 0.000 0.981 517 E CA 1.314 57.721 56.400 0.011 0.000 0.943 517 E CB -0.547 29.158 29.700 0.008 0.000 0.923 517 E HN 0.741 nan 8.360 nan 0.000 0.486 518 G N 2.505 111.281 108.800 -0.041 0.000 2.213 518 G HA2 -0.287 3.648 3.960 -0.041 0.000 0.236 518 G HA3 -0.287 3.648 3.960 -0.041 0.000 0.236 518 G C 0.849 175.679 174.900 -0.116 0.000 0.991 518 G CA 0.124 45.179 45.100 -0.075 0.000 0.629 518 G HN 0.498 nan 8.290 nan 0.000 0.517 519 V N -0.382 119.455 119.914 -0.128 0.000 2.302 519 V HA 0.395 4.491 4.120 -0.041 0.000 0.243 519 V C 1.171 177.032 176.094 -0.389 0.000 1.036 519 V CA 1.810 63.962 62.300 -0.247 0.000 1.020 519 V CB -0.345 31.358 31.823 -0.201 0.000 0.657 519 V HN 0.248 nan 8.190 nan 0.000 0.453 520 F N -0.470 119.470 119.950 -0.017 0.000 2.593 520 F HA 0.566 5.068 4.527 -0.041 0.000 0.320 520 F C 0.567 176.316 175.800 -0.086 0.000 1.060 520 F CA -0.870 57.100 58.000 -0.051 0.000 0.940 520 F CB 1.589 40.598 39.000 0.016 0.000 1.268 520 F HN -0.038 nan 8.300 nan 0.000 0.475 521 S N 1.911 117.654 115.700 0.071 0.000 2.632 521 S HA 0.208 4.653 4.470 -0.041 0.000 0.267 521 S C 1.211 175.811 174.600 -0.000 0.000 1.276 521 S CA -0.639 57.554 58.200 -0.012 0.000 0.998 521 S CB 0.807 63.957 63.200 -0.082 0.000 0.953 521 S HN 0.937 nan 8.310 nan 0.000 0.547 522 M N 1.141 120.737 119.600 -0.007 0.000 2.082 522 M HA -0.210 4.245 4.480 -0.041 0.000 0.258 522 M C 2.225 178.523 176.300 -0.003 0.000 1.069 522 M CA 1.941 57.243 55.300 0.004 0.000 1.102 522 M CB -0.533 32.067 32.600 0.001 0.000 1.336 522 M HN 0.882 nan 8.290 nan 0.000 0.404 523 Q N -0.160 119.620 119.800 -0.033 0.000 2.172 523 Q HA -0.193 4.123 4.340 -0.041 0.000 0.200 523 Q C 1.711 177.666 176.000 -0.076 0.000 0.964 523 Q CA 1.525 57.306 55.803 -0.036 0.000 0.855 523 Q CB -0.766 27.948 28.738 -0.039 0.000 0.918 523 Q HN 0.704 nan 8.270 nan 0.000 0.444 524 Q N 0.691 120.369 119.800 -0.204 0.000 2.079 524 Q HA -0.021 4.295 4.340 -0.041 0.000 0.200 524 Q C 2.317 178.243 176.000 -0.122 0.000 0.974 524 Q CA 0.950 56.497 55.803 -0.427 0.000 0.840 524 Q CB -0.010 28.278 28.738 -0.749 0.000 0.898 524 Q HN 0.365 nan 8.270 nan 0.000 0.430 525 R N 0.347 120.842 120.500 -0.009 0.000 2.105 525 R HA -0.160 4.155 4.340 -0.041 0.000 0.239 525 R C 2.356 178.767 176.300 0.185 0.000 1.135 525 R CA 1.113 57.314 56.100 0.168 0.000 0.967 525 R CB -0.192 30.208 30.300 0.167 0.000 0.861 525 R HN 0.275 nan 8.270 nan 0.000 0.442 526 Q N 0.614 120.474 119.800 0.100 0.000 2.124 526 Q HA -0.101 4.215 4.340 -0.041 0.000 0.202 526 Q C 1.909 177.954 176.000 0.076 0.000 0.977 526 Q CA 1.845 57.702 55.803 0.090 0.000 0.850 526 Q CB -0.025 28.749 28.738 0.059 0.000 0.901 526 Q HN 0.334 nan 8.270 nan 0.000 0.429 527 A N 0.743 123.617 122.820 0.090 0.000 1.873 527 A HA -0.113 4.183 4.320 -0.041 0.000 0.215 527 A C 2.263 179.873 177.584 0.042 0.000 1.186 527 A CA 1.088 53.193 52.037 0.114 0.000 0.616 527 A CB -0.729 18.446 19.000 0.290 0.000 0.823 527 A HN 0.409 nan 8.150 nan 0.000 0.442 528 L N -0.643 120.586 121.223 0.011 0.000 2.191 528 L HA -0.183 4.132 4.340 -0.041 0.000 0.212 528 L C 2.867 179.573 176.870 -0.273 0.000 1.103 528 L CA 0.859 55.581 54.840 -0.196 0.000 0.769 528 L CB -0.457 41.371 42.059 -0.385 0.000 0.908 528 L HN 0.438 nan 8.230 nan 0.000 0.438 529 A N -0.878 121.869 122.820 -0.122 0.000 2.172 529 A HA -0.134 4.161 4.320 -0.041 0.000 0.216 529 A C 2.018 179.568 177.584 -0.056 0.000 1.154 529 A CA 0.941 52.940 52.037 -0.063 0.000 0.701 529 A CB -0.147 18.916 19.000 0.105 0.000 0.789 529 A HN 0.401 nan 8.150 nan 0.000 0.465 530 Q N -0.456 119.306 119.800 -0.063 0.000 2.356 530 Q HA 0.159 4.475 4.340 -0.041 0.000 0.205 530 Q C 0.688 176.640 176.000 -0.081 0.000 0.901 530 Q CA -0.038 55.734 55.803 -0.051 0.000 0.938 530 Q CB -0.581 28.140 28.738 -0.030 0.000 1.081 530 Q HN 0.861 nan 8.270 nan 0.000 0.517 531 I N -0.131 120.364 120.570 -0.124 0.000 2.836 531 I HA 0.295 4.441 4.170 -0.041 0.000 0.285 531 I C 0.136 176.184 176.117 -0.114 0.000 1.174 531 I CA -0.165 61.055 61.300 -0.134 0.000 1.405 531 I CB 0.866 38.757 38.000 -0.183 0.000 1.385 531 I HN -0.025 nan 8.210 nan 0.000 0.594 532 S N 4.041 119.679 115.700 -0.103 0.000 2.552 532 S HA 0.391 4.837 4.470 -0.041 0.000 0.272 532 S C 0.100 174.640 174.600 -0.100 0.000 1.150 532 S CA -0.801 57.339 58.200 -0.099 0.000 0.849 532 S CB 1.150 64.291 63.200 -0.097 0.000 1.113 532 S HN 0.887 nan 8.310 nan 0.000 0.458 533 L N 1.636 122.789 121.223 -0.117 0.000 2.046 533 L HA 0.240 4.555 4.340 -0.041 0.000 0.208 533 L C -1.141 175.668 176.870 -0.101 0.000 1.077 533 L CA 1.588 56.362 54.840 -0.110 0.000 0.747 533 L CB -1.733 40.235 42.059 -0.152 0.000 0.896 533 L HN 0.601 nan 8.230 nan 0.000 0.432 534 P HA -0.178 nan 4.420 nan 0.000 0.215 534 P C 1.518 178.784 177.300 -0.056 0.000 1.153 534 P CA 1.296 64.342 63.100 -0.090 0.000 0.853 534 P CB 0.005 31.634 31.700 -0.117 0.000 0.788 535 R N 0.059 120.520 120.500 -0.065 0.000 2.075 535 R HA -0.022 4.293 4.340 -0.041 0.000 0.232 535 R C 2.168 178.438 176.300 -0.050 0.000 1.126 535 R CA 1.395 57.463 56.100 -0.053 0.000 0.963 535 R CB -1.510 28.753 30.300 -0.063 0.000 0.858 535 R HN 0.110 nan 8.270 nan 0.000 0.435 536 I N 0.089 120.624 120.570 -0.059 0.000 2.208 536 I HA -0.306 3.840 4.170 -0.041 0.000 0.245 536 I C 2.086 178.180 176.117 -0.038 0.000 1.097 536 I CA 1.468 62.736 61.300 -0.054 0.000 1.363 536 I CB -0.277 37.689 38.000 -0.057 0.000 1.051 536 I HN 0.185 nan 8.210 nan 0.000 0.413 537 I N -0.077 120.475 120.570 -0.030 0.000 2.252 537 I HA -0.317 3.828 4.170 -0.041 0.000 0.245 537 I C 2.666 178.780 176.117 -0.004 0.000 1.102 537 I CA 1.134 62.427 61.300 -0.012 0.000 1.385 537 I CB -0.343 37.659 38.000 0.004 0.000 1.064 537 I HN 0.362 nan 8.210 nan 0.000 0.414 538 c N 0.605 119.203 118.600 -0.004 0.000 2.429 538 c HA -0.180 4.365 4.570 -0.041 0.000 0.277 538 c C 2.407 176.491 174.090 -0.009 0.000 1.262 538 c CA 0.821 57.151 56.329 0.002 0.000 1.733 538 c CB -0.986 41.523 42.510 -0.001 0.000 2.010 538 c HN 0.523 nan 8.230 nan 0.000 0.483 539 D N 0.536 120.922 120.400 -0.022 0.000 2.219 539 D HA -0.055 4.561 4.640 -0.041 0.000 0.205 539 D C 1.160 177.445 176.300 -0.025 0.000 0.970 539 D CA 1.038 55.021 54.000 -0.028 0.000 0.851 539 D CB -0.453 40.321 40.800 -0.043 0.000 0.943 539 D HN 0.602 nan 8.370 nan 0.000 0.488 540 N N 0.116 118.803 118.700 -0.023 0.000 2.235 540 N HA 0.027 4.742 4.740 -0.041 0.000 0.231 540 N C 0.152 175.651 175.510 -0.019 0.000 1.177 540 N CA 0.144 53.181 53.050 -0.022 0.000 0.874 540 N CB 1.612 40.084 38.487 -0.025 0.000 1.097 540 N HN 0.195 nan 8.380 nan 0.000 0.518 541 T N -5.160 109.385 114.554 -0.014 0.000 2.778 541 T HA 0.467 4.792 4.350 -0.041 0.000 0.293 541 T C 0.867 175.562 174.700 -0.009 0.000 1.144 541 T CA -0.652 61.440 62.100 -0.014 0.000 1.010 541 T CB 1.500 70.360 68.868 -0.014 0.000 1.325 541 T HN -0.117 nan 8.240 nan 0.000 0.515 542 G N -0.152 108.641 108.800 -0.013 0.000 2.985 542 G HA2 0.303 4.239 3.960 -0.041 0.000 0.209 542 G HA3 0.303 4.239 3.960 -0.041 0.000 0.209 542 G C 0.420 175.318 174.900 -0.004 0.000 1.165 542 G CA -0.350 44.744 45.100 -0.010 0.000 0.776 542 G HN 0.766 nan 8.290 nan 0.000 0.541 543 I N 1.930 122.501 120.570 0.001 0.000 2.471 543 I HA 0.122 4.267 4.170 -0.041 0.000 0.286 543 I C 1.596 177.750 176.117 0.061 0.000 1.079 543 I CA 0.076 61.392 61.300 0.027 0.000 1.398 543 I CB 1.557 39.580 38.000 0.038 0.000 1.403 543 I HN 0.084 nan 8.210 nan 0.000 0.530 544 T N -0.467 114.140 114.554 0.087 0.000 3.010 544 T HA 0.145 4.470 4.350 -0.041 0.000 0.257 544 T C 0.591 175.372 174.700 0.135 0.000 1.020 544 T CA -0.054 62.100 62.100 0.090 0.000 0.938 544 T CB 0.165 69.072 68.868 0.066 0.000 1.049 544 T HN 0.492 nan 8.240 nan 0.000 0.522 545 T N 2.616 117.305 114.554 0.224 0.000 2.840 545 T HA 0.674 4.999 4.350 -0.041 0.000 0.287 545 T C -0.499 174.450 174.700 0.415 0.000 0.991 545 T CA -0.571 61.703 62.100 0.291 0.000 0.964 545 T CB 1.783 70.852 68.868 0.336 0.000 0.954 545 T HN 0.411 nan 8.240 nan 0.000 0.438 546 V N 0.665 120.768 119.914 0.316 0.000 3.158 546 V HA 0.820 4.916 4.120 -0.041 0.000 0.311 546 V C 0.089 176.150 176.094 -0.055 0.000 1.181 546 V CA -1.166 61.292 62.300 0.263 0.000 1.054 546 V CB 1.760 33.642 31.823 0.098 0.000 1.085 546 V HN 0.747 nan 8.190 nan 0.000 0.446 547 S N 0.811 116.250 115.700 -0.436 0.000 2.572 547 S HA 0.346 4.791 4.470 -0.041 0.000 0.279 547 S C -0.053 174.278 174.600 -0.447 0.000 1.341 547 S CA -0.533 57.131 58.200 -0.892 0.000 1.043 547 S CB 0.157 62.930 63.200 -0.712 0.000 0.887 547 S HN 0.734 nan 8.310 nan 0.000 0.516 548 K N 1.611 121.761 120.400 -0.415 0.000 2.168 548 K HA 0.164 4.459 4.320 -0.041 0.000 0.258 548 K C -0.049 176.422 176.600 -0.215 0.000 1.010 548 K CA -0.251 55.895 56.287 -0.234 0.000 0.929 548 K CB 0.340 32.732 32.500 -0.179 0.000 0.998 548 K HN 0.555 nan 8.250 nan 0.000 0.479 549 N N 1.342 119.951 118.700 -0.153 0.000 2.530 549 N HA -0.013 4.702 4.740 -0.041 0.000 0.273 549 N C -0.484 174.966 175.510 -0.100 0.000 1.173 549 N CA -0.403 52.567 53.050 -0.134 0.000 0.967 549 N CB 0.436 38.866 38.487 -0.095 0.000 1.109 549 N HN 0.393 nan 8.380 nan 0.000 0.453 550 N N 2.220 120.873 118.700 -0.079 0.000 2.458 550 N HA 0.056 4.772 4.740 -0.041 0.000 0.270 550 N C 0.736 176.143 175.510 -0.173 0.000 1.102 550 N CA -0.037 52.958 53.050 -0.092 0.000 0.967 550 N CB 0.806 39.298 38.487 0.007 0.000 1.078 550 N HN 0.628 nan 8.380 nan 0.000 0.471 551 I N 3.365 123.738 120.570 -0.329 0.000 2.423 551 I HA -0.242 3.904 4.170 -0.041 0.000 0.254 551 I C 0.845 176.768 176.117 -0.323 0.000 1.151 551 I CA 1.322 62.376 61.300 -0.410 0.000 1.421 551 I CB 0.022 37.697 38.000 -0.543 0.000 1.079 551 I HN 0.499 nan 8.210 nan 0.000 0.431 552 F N -0.568 119.393 119.950 0.018 0.000 2.661 552 F HA -0.056 4.447 4.527 -0.040 0.000 0.298 552 F C 2.194 178.009 175.800 0.024 0.000 1.137 552 F CA 0.403 58.433 58.000 0.050 0.000 1.454 552 F CB -0.086 38.974 39.000 0.100 0.000 1.103 552 F HN 0.108 nan 8.300 nan 0.000 0.577 553 M N -0.997 118.672 119.600 0.115 0.000 2.718 553 M HA 0.136 4.592 4.480 -0.041 0.000 0.259 553 M C 0.756 177.065 176.300 0.015 0.000 1.240 553 M CA 0.481 55.820 55.300 0.065 0.000 1.210 553 M CB 0.357 32.982 32.600 0.042 0.000 1.281 553 M HN -0.254 nan 8.290 nan 0.000 0.515 554 S N 2.774 118.444 115.700 -0.051 0.000 2.546 554 S HA 0.018 4.463 4.470 -0.041 0.000 0.290 554 S C 0.261 174.837 174.600 -0.040 0.000 1.290 554 S CA 0.313 58.451 58.200 -0.104 0.000 1.069 554 S CB -0.013 63.025 63.200 -0.271 0.000 0.846 554 S HN 0.673 nan 8.310 nan 0.000 0.495 555 N N 0.052 118.781 118.700 0.048 0.000 2.036 555 N HA 0.040 4.755 4.740 -0.041 0.000 0.224 555 N C -0.821 174.822 175.510 0.220 0.000 1.381 555 N CA -0.337 52.799 53.050 0.142 0.000 0.746 555 N CB 0.403 38.941 38.487 0.085 0.000 1.213 555 N HN 0.288 nan 8.380 nan 0.000 0.524 556 S N 0.398 116.270 115.700 0.286 0.000 2.707 556 S HA 0.406 4.852 4.470 -0.041 0.000 0.303 556 S C -1.777 172.985 174.600 0.270 0.000 1.132 556 S CA -0.574 57.760 58.200 0.223 0.000 1.046 556 S CB 0.391 63.650 63.200 0.098 0.000 1.004 556 S HN 0.278 nan 8.310 nan 0.000 0.483 557 Y N 7.024 127.250 120.300 -0.123 0.000 2.304 557 Y HA 0.535 5.060 4.550 -0.041 0.000 0.328 557 Y C -1.280 174.492 175.900 -0.212 0.000 1.123 557 Y CA -1.473 56.340 58.100 -0.479 0.000 1.218 557 Y CB 1.285 39.166 38.460 -0.964 0.000 1.207 557 Y HN 0.564 nan 8.280 nan 0.000 0.495 558 P HA 0.081 nan 4.420 nan 0.000 0.261 558 P C 1.112 178.197 177.300 -0.357 0.000 1.268 558 P CA 0.281 62.675 63.100 -1.177 0.000 0.833 558 P CB 0.279 31.283 31.700 -1.160 0.000 1.231 559 R N 1.516 121.915 120.500 -0.169 0.000 2.112 559 R HA -0.147 4.168 4.340 -0.041 0.000 0.242 559 R C 0.512 176.812 176.300 -0.002 0.000 1.137 559 R CA 2.040 58.104 56.100 -0.060 0.000 0.944 559 R CB -0.344 29.939 30.300 -0.029 0.000 0.857 559 R HN 0.066 nan 8.270 nan 0.000 0.435 560 D N -0.764 119.697 120.400 0.102 0.000 2.370 560 D HA 0.093 4.708 4.640 -0.041 0.000 0.230 560 D C -0.673 175.494 176.300 -0.221 0.000 1.143 560 D CA 0.414 54.391 54.000 -0.039 0.000 0.834 560 D CB -0.087 40.659 40.800 -0.090 0.000 0.944 560 D HN 0.079 nan 8.370 nan 0.000 0.504 561 F N 0.168 120.013 119.950 -0.175 0.000 2.561 561 F HA 0.465 4.967 4.527 -0.041 0.000 0.321 561 F C 0.355 176.077 175.800 -0.130 0.000 1.065 561 F CA -1.285 56.620 58.000 -0.159 0.000 0.934 561 F CB 2.017 40.891 39.000 -0.209 0.000 1.215 561 F HN -0.281 nan 8.300 nan 0.000 0.471 562 V N -0.880 119.076 119.914 0.070 0.000 3.159 562 V HA 0.594 4.690 4.120 -0.041 0.000 0.308 562 V C -1.025 175.108 176.094 0.066 0.000 1.190 562 V CA -1.170 61.150 62.300 0.033 0.000 1.037 562 V CB 1.781 33.593 31.823 -0.017 0.000 1.060 562 V HN 0.635 nan 8.190 nan 0.000 0.437 563 N N 0.496 119.224 118.700 0.046 0.000 2.513 563 N HA 0.232 4.948 4.740 -0.041 0.000 0.268 563 N C 1.025 176.558 175.510 0.038 0.000 1.180 563 N CA -0.040 53.043 53.050 0.054 0.000 0.948 563 N CB 1.070 39.579 38.487 0.036 0.000 1.083 563 N HN 0.904 nan 8.380 nan 0.000 0.455 564 c N 0.455 119.083 118.600 0.048 0.000 2.411 564 c HA -0.157 4.389 4.570 -0.041 0.000 0.279 564 c C 2.579 176.676 174.090 0.011 0.000 1.288 564 c CA 1.448 57.794 56.329 0.028 0.000 1.764 564 c CB -1.234 41.296 42.510 0.033 0.000 1.974 564 c HN 0.869 nan 8.230 nan 0.000 0.498 565 S N 0.601 116.309 115.700 0.014 0.000 2.469 565 S HA -0.155 4.290 4.470 -0.041 0.000 0.238 565 S C 1.462 176.062 174.600 -0.000 0.000 0.998 565 S CA 1.783 59.987 58.200 0.006 0.000 0.957 565 S CB -0.905 62.300 63.200 0.009 0.000 0.764 565 S HN 0.810 nan 8.310 nan 0.000 0.514 566 T N -0.369 114.185 114.554 -0.001 0.000 3.100 566 T HA 0.353 4.679 4.350 -0.041 0.000 0.253 566 T C 0.423 175.114 174.700 -0.014 0.000 1.118 566 T CA -0.281 61.814 62.100 -0.007 0.000 1.058 566 T CB -0.528 68.335 68.868 -0.008 0.000 0.953 566 T HN 0.375 nan 8.240 nan 0.000 0.515 567 L N 3.460 124.674 121.223 -0.015 0.000 2.265 567 L HA 0.473 4.789 4.340 -0.041 0.000 0.289 567 L C -2.217 174.638 176.870 -0.024 0.000 1.033 567 L CA -2.443 52.383 54.840 -0.024 0.000 0.814 567 L CB 0.974 43.016 42.059 -0.029 0.000 1.203 567 L HN 0.003 nan 8.230 nan 0.000 0.423 568 P HA 0.188 nan 4.420 nan 0.000 0.275 568 P C -0.549 176.731 177.300 -0.034 0.000 1.228 568 P CA -0.374 62.711 63.100 -0.025 0.000 0.786 568 P CB 1.359 33.047 31.700 -0.020 0.000 0.927 569 A N 2.945 125.744 122.820 -0.035 0.000 2.332 569 A HA 0.304 4.600 4.320 -0.041 0.000 0.258 569 A C 0.099 177.649 177.584 -0.056 0.000 1.087 569 A CA -0.594 51.414 52.037 -0.049 0.000 0.802 569 A CB -0.172 18.799 19.000 -0.048 0.000 1.042 569 A HN 0.638 nan 8.150 nan 0.000 0.489 570 L N 1.335 122.509 121.223 -0.082 0.000 2.513 570 L HA 0.129 4.444 4.340 -0.041 0.000 0.272 570 L C 0.196 177.015 176.870 -0.084 0.000 1.187 570 L CA 0.195 54.976 54.840 -0.099 0.000 0.895 570 L CB -0.196 41.765 42.059 -0.164 0.000 1.147 570 L HN 0.687 nan 8.230 nan 0.000 0.483 571 N N 4.938 123.621 118.700 -0.030 0.000 2.406 571 N HA 0.140 4.855 4.740 -0.041 0.000 0.251 571 N C 0.203 175.756 175.510 0.071 0.000 1.069 571 N CA 0.031 53.091 53.050 0.016 0.000 0.947 571 N CB 0.381 38.898 38.487 0.049 0.000 1.111 571 N HN 0.794 nan 8.380 nan 0.000 0.497 572 L N 2.583 123.815 121.223 0.014 0.000 2.629 572 L HA 0.210 4.526 4.340 -0.041 0.000 0.230 572 L C 1.944 178.983 176.870 0.281 0.000 1.151 572 L CA -0.103 54.783 54.840 0.076 0.000 0.924 572 L CB -0.187 41.761 42.059 -0.186 0.000 1.137 572 L HN 0.553 nan 8.230 nan 0.000 0.457 573 A N 0.797 123.731 122.820 0.190 0.000 1.917 573 A HA -0.265 4.030 4.320 -0.041 0.000 0.219 573 A C 2.454 180.137 177.584 0.164 0.000 1.182 573 A CA 2.268 54.385 52.037 0.133 0.000 0.633 573 A CB -0.605 18.442 19.000 0.079 0.000 0.819 573 A HN 0.529 nan 8.150 nan 0.000 0.448 574 S N -2.350 113.475 115.700 0.208 0.000 2.595 574 S HA -0.103 4.343 4.470 -0.041 0.000 0.235 574 S C 1.420 176.011 174.600 -0.015 0.000 0.974 574 S CA 0.471 58.696 58.200 0.043 0.000 0.942 574 S CB -0.558 62.583 63.200 -0.098 0.000 0.766 574 S HN 0.721 nan 8.310 nan 0.000 0.536 575 W N 1.731 123.052 121.300 0.035 0.000 3.077 575 W HA 0.324 4.960 4.660 -0.041 0.000 0.266 575 W C 1.009 177.512 176.519 -0.027 0.000 1.300 575 W CA -0.683 56.705 57.345 0.071 0.000 1.586 575 W CB 0.016 29.522 29.460 0.077 0.000 1.103 575 W HN 0.271 nan 8.180 nan 0.000 0.652 576 R N 2.740 123.305 120.500 0.109 0.000 2.458 576 R HA -0.057 4.259 4.340 -0.041 0.000 0.303 576 R C -0.026 176.269 176.300 -0.008 0.000 1.013 576 R CA 0.486 56.564 56.100 -0.037 0.000 1.026 576 R CB 0.163 30.449 30.300 -0.022 0.000 0.948 576 R HN -0.058 nan 8.270 nan 0.000 0.417 577 E N 3.778 123.952 120.200 -0.042 0.000 2.217 577 E HA 0.235 4.560 4.350 -0.041 0.000 0.279 577 E C -0.467 176.155 176.600 0.037 0.000 1.068 577 E CA -0.309 56.139 56.400 0.080 0.000 0.882 577 E CB 0.748 30.586 29.700 0.230 0.000 1.039 577 E HN 0.772 nan 8.360 nan 0.000 0.418 578 A N 0.000 122.844 122.820 0.040 0.000 2.254 578 A HA 0.000 4.295 4.320 -0.041 0.000 0.244 578 A CA 0.000 52.052 52.037 0.025 0.000 0.836 578 A CB 0.000 19.012 19.000 0.019 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486