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 1mhl_1_D DATA FIRST_RESID 113 DATA SEQUENCE VNcETScVQQ PPcFPLKIPP NDPRIKNQAD cIPFFRSCPA 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 0.000 176.097 176.094 0.005 0.000 1.182 113 V CA 0.000 62.303 62.300 0.005 0.000 1.235 113 V CB 0.000 31.830 31.823 0.012 0.000 1.184 114 N N 1.172 119.875 118.700 0.005 0.000 2.521 114 N HA 0.223 4.965 4.740 0.004 0.000 0.236 114 N C 1.133 176.602 175.510 -0.068 0.000 1.067 114 N CA 0.028 53.096 53.050 0.030 0.000 0.939 114 N CB 1.353 39.874 38.487 0.056 0.000 1.201 114 N HN 0.740 nan 8.380 nan 0.000 0.511 115 c N 2.476 120.902 118.600 -0.291 0.000 2.401 115 c HA -0.092 4.480 4.570 0.004 0.000 0.286 115 c C 2.050 175.980 174.090 -0.267 0.000 1.332 115 c CA 0.519 56.532 56.329 -0.527 0.000 1.795 115 c CB -1.068 40.571 42.510 -1.451 0.000 1.922 115 c HN 0.774 nan 8.230 nan 0.000 0.520 116 E N 0.534 120.714 120.200 -0.034 0.000 2.158 116 E HA -0.120 4.233 4.350 0.004 0.000 0.191 116 E C 2.189 178.810 176.600 0.034 0.000 0.982 116 E CA 1.770 58.222 56.400 0.086 0.000 0.823 116 E CB -0.052 29.757 29.700 0.182 0.000 0.766 116 E HN 0.870 nan 8.360 nan 0.000 0.468 117 T N -2.919 111.643 114.554 0.014 0.000 2.971 117 T HA 0.149 4.501 4.350 0.004 0.000 0.252 117 T C 0.811 175.507 174.700 -0.008 0.000 1.022 117 T CA -0.398 61.706 62.100 0.007 0.000 0.980 117 T CB 0.773 69.649 68.868 0.013 0.000 1.044 117 T HN -0.092 nan 8.240 nan 0.000 0.501 118 S N -1.036 114.649 115.700 -0.024 0.000 2.578 118 S HA 0.504 4.977 4.470 0.004 0.000 0.301 118 S C 0.324 174.902 174.600 -0.036 0.000 1.091 118 S CA -0.779 57.405 58.200 -0.027 0.000 1.032 118 S CB 1.268 64.453 63.200 -0.026 0.000 1.064 118 S HN 0.391 nan 8.310 nan 0.000 0.508 119 c N 2.832 121.417 118.600 -0.024 0.000 2.974 119 c HA 0.409 4.982 4.570 0.004 0.000 0.282 119 c C 0.310 174.392 174.090 -0.013 0.000 1.292 119 c CA -0.443 55.873 56.329 -0.021 0.000 1.710 119 c CB -0.999 41.501 42.510 -0.017 0.000 2.036 119 c HN 0.615 nan 8.230 nan 0.000 0.629 120 V N 2.039 121.945 119.914 -0.013 0.000 2.555 120 V HA 0.061 4.183 4.120 0.004 0.000 0.286 120 V C 0.546 176.643 176.094 0.005 0.000 1.044 120 V CA 0.439 62.737 62.300 -0.003 0.000 1.026 120 V CB 1.092 32.913 31.823 -0.005 0.000 0.981 120 V HN 0.485 nan 8.190 nan 0.000 0.480 121 Q N 4.141 123.954 119.800 0.023 0.000 2.678 121 Q HA 0.234 4.576 4.340 0.004 0.000 0.222 121 Q C -0.433 175.586 176.000 0.032 0.000 1.281 121 Q CA -0.221 55.611 55.803 0.049 0.000 0.994 121 Q CB 0.278 29.061 28.738 0.075 0.000 1.452 121 Q HN 0.725 nan 8.270 nan 0.000 0.570 122 Q N 3.496 123.308 119.800 0.020 0.000 2.356 122 Q HA 0.489 4.831 4.340 0.004 0.000 0.270 122 Q C -2.619 173.391 176.000 0.016 0.000 1.058 122 Q CA -2.307 53.503 55.803 0.013 0.000 0.802 122 Q CB 1.867 30.608 28.738 0.006 0.000 1.303 122 Q HN 0.304 nan 8.270 nan 0.000 0.444 123 P HA 0.013 nan 4.420 nan 0.000 0.264 123 P C -2.183 175.137 177.300 0.034 0.000 1.183 123 P CA -0.523 62.594 63.100 0.029 0.000 0.763 123 P CB 0.276 31.988 31.700 0.020 0.000 0.807 124 P HA 0.109 nan 4.420 nan 0.000 0.258 124 P C -0.713 176.636 177.300 0.081 0.000 1.416 124 P CA 0.029 63.182 63.100 0.088 0.000 0.927 124 P CB 0.050 31.836 31.700 0.144 0.000 1.444 125 c N 0.500 119.108 118.600 0.014 0.000 2.539 125 c HA 0.463 5.036 4.570 0.004 0.000 0.392 125 c C 0.380 174.598 174.090 0.214 0.000 1.269 125 c CA -0.373 55.962 56.329 0.009 0.000 2.250 125 c CB -0.696 41.751 42.510 -0.105 0.000 2.584 125 c HN 0.288 nan 8.230 nan 0.000 0.589 126 F N 4.556 124.581 119.950 0.124 0.000 2.627 126 F HA 0.368 4.898 4.527 0.004 0.000 0.344 126 F C -2.415 173.394 175.800 0.014 0.000 1.505 126 F CA -3.110 54.943 58.000 0.088 0.000 1.111 126 F CB 0.182 39.268 39.000 0.144 0.000 1.585 126 F HN 0.403 nan 8.300 nan 0.000 0.582 127 P HA 0.107 nan 4.420 nan 0.000 0.269 127 P C -0.553 176.592 177.300 -0.257 0.000 1.215 127 P CA -0.188 62.870 63.100 -0.070 0.000 0.780 127 P CB 1.492 33.176 31.700 -0.028 0.000 0.898 128 L N 2.904 123.980 121.223 -0.245 0.000 2.281 128 L HA 0.230 4.572 4.340 0.004 0.000 0.285 128 L C 1.209 177.978 176.870 -0.168 0.000 1.074 128 L CA 0.304 54.970 54.840 -0.290 0.000 0.817 128 L CB -0.138 41.773 42.059 -0.246 0.000 1.168 128 L HN 0.233 nan 8.230 nan 0.000 0.434 129 K N 3.446 123.754 120.400 -0.154 0.000 2.237 129 K HA 0.365 4.687 4.320 0.004 0.000 0.270 129 K C -0.501 176.049 176.600 -0.082 0.000 1.015 129 K CA -0.679 55.553 56.287 -0.092 0.000 0.949 129 K CB 0.936 33.394 32.500 -0.071 0.000 0.976 129 K HN 0.305 nan 8.250 nan 0.000 0.472 130 I N 4.903 125.437 120.570 -0.059 0.000 2.342 130 I HA 0.183 4.356 4.170 0.004 0.000 0.291 130 I C -1.582 174.508 176.117 -0.045 0.000 1.010 130 I CA -3.057 58.212 61.300 -0.051 0.000 1.308 130 I CB 0.338 38.314 38.000 -0.040 0.000 1.400 130 I HN 0.495 nan 8.210 nan 0.000 0.488 131 P HA 0.288 nan 4.420 nan 0.000 0.272 131 P C -2.752 174.529 177.300 -0.032 0.000 1.230 131 P CA -1.294 61.782 63.100 -0.041 0.000 0.788 131 P CB -0.285 31.387 31.700 -0.046 0.000 0.949 132 P HA 0.052 nan 4.420 nan 0.000 0.269 132 P C 0.011 177.298 177.300 -0.021 0.000 1.209 132 P CA 0.287 63.374 63.100 -0.022 0.000 0.776 132 P CB -0.017 31.672 31.700 -0.019 0.000 0.876 133 N N -0.621 118.068 118.700 -0.018 0.000 2.735 133 N HA -0.191 4.552 4.740 0.004 0.000 0.248 133 N C -0.179 175.320 175.510 -0.018 0.000 1.083 133 N CA 0.934 53.974 53.050 -0.016 0.000 0.703 133 N CB -1.512 36.967 38.487 -0.015 0.000 1.005 133 N HN 0.639 nan 8.380 nan 0.000 0.550 134 D N 1.113 121.501 120.400 -0.020 0.000 2.425 134 D HA 0.027 4.669 4.640 0.004 0.000 0.247 134 D C -0.829 175.461 176.300 -0.018 0.000 1.147 134 D CA -1.122 52.865 54.000 -0.022 0.000 0.879 134 D CB 1.150 41.935 40.800 -0.026 0.000 1.179 134 D HN 0.097 nan 8.370 nan 0.000 0.456 135 P HA -0.152 nan 4.420 nan 0.000 0.219 135 P C 1.108 178.401 177.300 -0.011 0.000 1.146 135 P CA 1.154 64.246 63.100 -0.012 0.000 0.808 135 P CB 0.419 32.112 31.700 -0.012 0.000 0.779 136 R N -0.773 119.718 120.500 -0.014 0.000 2.215 136 R HA 0.225 4.567 4.340 0.004 0.000 0.190 136 R C 0.905 177.198 176.300 -0.012 0.000 0.968 136 R CA 0.065 56.158 56.100 -0.012 0.000 1.122 136 R CB 0.273 30.564 30.300 -0.014 0.000 1.151 136 R HN 0.015 nan 8.270 nan 0.000 0.582 137 I N 3.475 124.035 120.570 -0.016 0.000 2.281 137 I HA 0.149 4.321 4.170 0.004 0.000 0.293 137 I C 0.375 176.482 176.117 -0.015 0.000 1.085 137 I CA -0.412 60.879 61.300 -0.016 0.000 1.257 137 I CB 1.592 39.580 38.000 -0.021 0.000 1.430 137 I HN 0.022 nan 8.210 nan 0.000 0.489 138 K N 2.901 123.294 120.400 -0.012 0.000 2.432 138 K HA 0.001 4.323 4.320 0.004 0.000 0.196 138 K C 0.532 177.125 176.600 -0.012 0.000 1.038 138 K CA 0.357 56.637 56.287 -0.011 0.000 0.986 138 K CB -0.370 32.124 32.500 -0.009 0.000 0.782 138 K HN 0.446 nan 8.250 nan 0.000 0.485 139 N N 1.819 120.512 118.700 -0.012 0.000 2.462 139 N HA 0.029 4.771 4.740 0.004 0.000 0.242 139 N C 0.276 175.777 175.510 -0.015 0.000 1.010 139 N CA 0.081 53.124 53.050 -0.012 0.000 0.939 139 N CB 0.927 39.408 38.487 -0.010 0.000 1.127 139 N HN -0.067 nan 8.380 nan 0.000 0.509 140 Q N 2.143 121.934 119.800 -0.016 0.000 2.561 140 Q HA -0.008 4.335 4.340 0.004 0.000 0.217 140 Q C 1.004 176.994 176.000 -0.018 0.000 0.980 140 Q CA 1.033 56.825 55.803 -0.019 0.000 0.927 140 Q CB 0.156 28.883 28.738 -0.018 0.000 0.980 140 Q HN 0.757 nan 8.270 nan 0.000 0.525 141 A N 0.105 122.916 122.820 -0.014 0.000 2.218 141 A HA -0.023 4.299 4.320 0.004 0.000 0.209 141 A C 0.647 178.223 177.584 -0.014 0.000 1.168 141 A CA 0.020 52.049 52.037 -0.013 0.000 0.804 141 A CB 0.271 19.266 19.000 -0.010 0.000 0.834 141 A HN 0.166 nan 8.150 nan 0.000 0.482 142 D N -0.649 119.741 120.400 -0.016 0.000 2.447 142 D HA 0.495 5.137 4.640 0.004 0.000 0.265 142 D C 0.057 176.343 176.300 -0.024 0.000 1.250 142 D CA 0.550 54.540 54.000 -0.017 0.000 1.046 142 D CB 1.428 42.219 40.800 -0.015 0.000 1.095 142 D HN 0.549 nan 8.370 nan 0.000 0.555 143 c N -1.241 117.344 118.600 -0.025 0.000 3.275 143 c HA 0.612 5.184 4.570 0.004 0.000 0.340 143 c C -0.830 173.242 174.090 -0.028 0.000 1.366 143 c CA -1.056 55.252 56.329 -0.036 0.000 1.227 143 c CB -0.155 42.332 42.510 -0.039 0.000 1.512 143 c HN 0.498 nan 8.230 nan 0.000 0.461 144 I N 2.277 122.825 120.570 -0.036 0.000 2.359 144 I HA 0.438 4.611 4.170 0.004 0.000 0.294 144 I C -2.196 173.931 176.117 0.017 0.000 0.987 144 I CA -1.882 59.409 61.300 -0.014 0.000 1.225 144 I CB 2.037 40.018 38.000 -0.032 0.000 1.366 144 I HN 0.483 nan 8.210 nan 0.000 0.466 145 P HA 0.137 nan 4.420 nan 0.000 0.268 145 P C -1.142 176.261 177.300 0.172 0.000 1.205 145 P CA 0.156 63.295 63.100 0.064 0.000 0.771 145 P CB 0.361 32.106 31.700 0.076 0.000 0.858 146 F N 3.103 123.007 119.950 -0.077 0.000 2.623 146 F HA 0.479 5.008 4.527 0.004 0.000 0.323 146 F C -1.855 173.935 175.800 -0.016 0.000 1.158 146 F CA -0.710 57.297 58.000 0.012 0.000 1.030 146 F CB 0.931 39.902 39.000 -0.049 0.000 1.280 146 F HN 0.078 nan 8.300 nan 0.000 0.474 147 F N 5.150 124.952 119.950 -0.246 0.000 2.427 147 F HA 0.579 5.109 4.527 0.004 0.000 0.346 147 F C 0.517 176.217 175.800 -0.166 0.000 1.120 147 F CA -0.721 57.223 58.000 -0.094 0.000 1.033 147 F CB 1.411 40.350 39.000 -0.102 0.000 1.126 147 F HN 0.267 nan 8.300 nan 0.000 0.462 148 R N 1.435 122.103 120.500 0.280 0.000 2.590 148 R HA 0.237 4.579 4.340 0.004 0.000 0.274 148 R C 0.103 176.509 176.300 0.176 0.000 1.061 148 R CA -0.290 55.992 56.100 0.303 0.000 1.081 148 R CB 0.558 31.023 30.300 0.276 0.000 0.984 148 R HN 0.592 nan 8.270 nan 0.000 0.448 149 S N 1.372 117.179 115.700 0.179 0.000 2.568 149 S HA -0.029 4.443 4.470 0.004 0.000 0.282 149 S C 0.307 174.944 174.600 0.062 0.000 1.338 149 S CA -0.508 57.761 58.200 0.115 0.000 1.045 149 S CB 0.391 63.687 63.200 0.160 0.000 0.873 149 S HN 0.539 nan 8.310 nan 0.000 0.516 150 C N 5.826 125.147 119.300 0.036 0.000 2.596 150 C HA 0.188 4.650 4.460 0.004 0.000 0.414 150 C C -1.271 173.719 174.990 0.000 0.000 1.396 150 C CA -0.999 58.032 59.018 0.022 0.000 1.698 150 C CB -0.892 26.856 27.740 0.013 0.000 2.572 150 C HN 0.599 nan 8.230 nan 0.000 0.604 151 P HA 0.217 nan 4.420 nan 0.000 0.276 151 P C -0.054 177.241 177.300 -0.009 0.000 1.244 151 P CA -0.053 63.040 63.100 -0.012 0.000 0.801 151 P CB 0.964 32.662 31.700 -0.002 0.000 1.006 152 A N 1.288 124.099 122.820 -0.014 0.000 2.067 152 A HA 0.015 4.337 4.320 0.004 0.000 0.217 152 A C 1.231 178.814 177.584 -0.000 0.000 1.156 152 A CA 0.771 52.804 52.037 -0.006 0.000 0.683 152 A CB -0.610 18.385 19.000 -0.008 0.000 0.808 152 A HN 0.616 nan 8.150 nan 0.000 0.455 153 C N 1.470 120.770 119.300 -0.000 0.000 3.188 153 C HA 0.523 4.985 4.460 0.004 0.000 0.230 153 C C -2.891 172.101 174.990 0.004 0.000 1.239 153 C CA -2.423 56.596 59.018 0.003 0.000 1.494 153 C CB -0.725 27.016 27.740 0.003 0.000 1.798 153 C HN 0.275 nan 8.230 nan 0.000 0.458 154 P HA 0.258 nan 4.420 nan 0.000 0.262 154 P C 1.062 178.366 177.300 0.007 0.000 1.182 154 P CA 2.085 65.189 63.100 0.008 0.000 0.761 154 P CB 0.436 32.142 31.700 0.010 0.000 0.795 155 G N 2.044 110.847 108.800 0.006 0.000 2.353 155 G HA2 -0.321 3.641 3.960 0.004 0.000 0.258 155 G HA3 -0.321 3.641 3.960 0.004 0.000 0.258 155 G C 0.679 175.581 174.900 0.003 0.000 1.013 155 G CA 0.432 45.535 45.100 0.005 0.000 0.622 155 G HN 0.781 nan 8.290 nan 0.000 0.535 156 S N 0.836 116.538 115.700 0.003 0.000 2.525 156 S HA 0.280 4.752 4.470 0.004 0.000 0.285 156 S C 1.424 176.025 174.600 0.001 0.000 1.283 156 S CA 0.581 58.783 58.200 0.003 0.000 1.072 156 S CB 0.448 63.650 63.200 0.003 0.000 0.867 156 S HN 0.530 nan 8.310 nan 0.000 0.492 157 N N 4.658 123.358 118.700 0.001 0.000 2.325 157 N HA 0.058 4.801 4.740 0.004 0.000 0.182 157 N C 1.286 176.796 175.510 0.001 0.000 1.088 157 N CA 0.231 53.281 53.050 0.000 0.000 0.879 157 N CB 0.082 38.569 38.487 -0.000 0.000 0.983 157 N HN 0.688 nan 8.380 nan 0.000 0.471 158 I N 0.848 121.419 120.570 0.002 0.000 2.400 158 I HA -0.094 4.079 4.170 0.004 0.000 0.248 158 I C 0.830 176.949 176.117 0.003 0.000 1.109 158 I CA 0.625 61.926 61.300 0.003 0.000 1.425 158 I CB -0.380 37.622 38.000 0.003 0.000 1.094 158 I HN 0.133 nan 8.210 nan 0.000 0.425 159 T N 0.435 114.991 114.554 0.003 0.000 2.904 159 T HA 0.436 4.788 4.350 0.004 0.000 0.290 159 T C -0.091 174.611 174.700 0.003 0.000 1.018 159 T CA -0.512 61.590 62.100 0.004 0.000 1.075 159 T CB 1.464 70.334 68.868 0.004 0.000 0.986 159 T HN -0.012 nan 8.240 nan 0.000 0.523 160 I N 2.203 122.776 120.570 0.005 0.000 2.396 160 I HA 0.227 4.399 4.170 0.004 0.000 0.289 160 I C 1.222 177.341 176.117 0.004 0.000 1.056 160 I CA -0.746 60.558 61.300 0.006 0.000 1.365 160 I CB 0.705 38.711 38.000 0.009 0.000 1.407 160 I HN 0.682 nan 8.210 nan 0.000 0.509 161 R N 5.127 125.628 120.500 0.002 0.000 2.523 161 R HA -0.071 4.272 4.340 0.004 0.000 0.281 161 R C -0.503 175.791 176.300 -0.010 0.000 0.969 161 R CA 0.686 56.783 56.100 -0.005 0.000 1.093 161 R CB 0.236 30.534 30.300 -0.005 0.000 0.917 161 R HN 0.637 nan 8.270 nan 0.000 0.408 162 N N 1.721 120.406 118.700 -0.025 0.000 2.525 162 N HA 0.243 4.985 4.740 0.004 0.000 0.270 162 N C -1.726 173.737 175.510 -0.078 0.000 1.321 162 N CA -0.646 52.378 53.050 -0.043 0.000 0.797 162 N CB 1.852 40.329 38.487 -0.017 0.000 1.529 162 N HN 0.483 nan 8.380 nan 0.000 0.491 163 Q N 0.207 119.929 119.800 -0.130 0.000 2.252 163 Q HA 0.634 4.977 4.340 0.004 0.000 0.256 163 Q C -0.455 175.507 176.000 -0.062 0.000 1.020 163 Q CA -0.457 55.257 55.803 -0.148 0.000 0.913 163 Q CB 1.658 30.166 28.738 -0.384 0.000 1.286 163 Q HN 0.543 nan 8.270 nan 0.000 0.480 164 I N 0.950 121.499 120.570 -0.034 0.000 2.437 164 I HA 0.347 4.520 4.170 0.004 0.000 0.298 164 I C -0.373 175.756 176.117 0.020 0.000 0.984 164 I CA -0.850 60.449 61.300 -0.002 0.000 1.214 164 I CB 1.292 39.294 38.000 0.003 0.000 1.365 164 I HN 0.416 nan 8.210 nan 0.000 0.469 165 N N 3.954 122.667 118.700 0.022 0.000 2.476 165 N HA 0.391 5.133 4.740 0.004 0.000 0.257 165 N C 0.247 175.775 175.510 0.030 0.000 0.970 165 N CA -0.402 52.667 53.050 0.032 0.000 0.938 165 N CB 1.850 40.347 38.487 0.017 0.000 1.144 165 N HN 0.726 nan 8.380 nan 0.000 0.500 166 A N 4.049 126.893 122.820 0.039 0.000 2.235 166 A HA 0.188 4.511 4.320 0.004 0.000 0.208 166 A C 0.578 178.191 177.584 0.049 0.000 1.172 166 A CA 0.544 52.605 52.037 0.040 0.000 0.786 166 A CB -0.221 18.803 19.000 0.040 0.000 0.804 166 A HN 0.617 nan 8.150 nan 0.000 0.479 167 L N -0.929 120.324 121.223 0.050 0.000 2.286 167 L HA 0.424 4.767 4.340 0.004 0.000 0.265 167 L C 0.449 177.348 176.870 0.048 0.000 1.012 167 L CA -0.914 53.962 54.840 0.061 0.000 0.818 167 L CB 1.601 43.703 42.059 0.072 0.000 1.337 167 L HN 0.163 nan 8.230 nan 0.000 0.438 168 T N -2.932 111.669 114.554 0.077 0.000 2.869 168 T HA 0.103 4.455 4.350 0.004 0.000 0.295 168 T C 1.064 175.749 174.700 -0.026 0.000 0.987 168 T CA -0.199 61.950 62.100 0.081 0.000 1.109 168 T CB 1.292 70.302 68.868 0.236 0.000 0.932 168 T HN 0.749 nan 8.240 nan 0.000 0.518 169 S N 2.009 117.558 115.700 -0.252 0.000 2.423 169 S HA 0.024 4.497 4.470 0.004 0.000 0.231 169 S C 0.459 174.889 174.600 -0.284 0.000 1.014 169 S CA -0.224 57.779 58.200 -0.327 0.000 0.965 169 S CB -0.880 62.043 63.200 -0.462 0.000 0.785 169 S HN 0.638 nan 8.310 nan 0.000 0.495 170 F N 2.023 122.017 119.950 0.073 0.000 2.545 170 F HA 0.301 4.830 4.527 0.003 0.000 0.348 170 F C 0.585 176.474 175.800 0.149 0.000 1.163 170 F CA -1.031 57.045 58.000 0.128 0.000 1.331 170 F CB 0.254 39.338 39.000 0.140 0.000 1.138 170 F HN -0.176 nan 8.300 nan 0.000 0.602 171 V N 2.761 122.921 119.914 0.409 0.000 2.276 171 V HA 0.122 4.245 4.120 0.004 0.000 0.249 171 V C -0.171 176.111 176.094 0.313 0.000 1.160 171 V CA -0.159 62.353 62.300 0.354 0.000 1.042 171 V CB -0.414 31.697 31.823 0.481 0.000 1.224 171 V HN 0.810 nan 8.190 nan 0.000 0.496 172 D N 2.978 123.533 120.400 0.258 0.000 2.620 172 D HA 0.284 4.926 4.640 0.004 0.000 0.260 172 D C 0.855 177.276 176.300 0.202 0.000 1.367 172 D CA 0.104 54.223 54.000 0.199 0.000 0.805 172 D CB 0.424 41.332 40.800 0.179 0.000 1.096 172 D HN 0.611 nan 8.370 nan 0.000 0.488 173 A N 0.719 123.658 122.820 0.197 0.000 2.872 173 A HA -0.246 4.076 4.320 0.004 0.000 0.273 173 A C 1.726 179.443 177.584 0.221 0.000 1.442 173 A CA 1.136 53.287 52.037 0.190 0.000 0.801 173 A CB -2.617 16.539 19.000 0.260 0.000 1.031 173 A HN 0.721 nan 8.150 nan 0.000 0.582 174 S N -0.458 115.362 115.700 0.201 0.000 2.474 174 S HA -0.149 4.323 4.470 0.004 0.000 0.235 174 S C 1.769 176.453 174.600 0.139 0.000 0.997 174 S CA 1.389 59.704 58.200 0.193 0.000 0.949 174 S CB -0.496 62.804 63.200 0.168 0.000 0.766 174 S HN 1.442 nan 8.310 nan 0.000 0.517 175 M N 0.716 120.383 119.600 0.113 0.000 2.562 175 M HA 0.236 4.719 4.480 0.004 0.000 0.257 175 M C 1.502 177.882 176.300 0.133 0.000 1.099 175 M CA 0.699 56.088 55.300 0.149 0.000 1.099 175 M CB -1.422 31.261 32.600 0.139 0.000 1.427 175 M HN 0.197 nan 8.290 nan 0.000 0.489 176 V N 0.004 119.889 119.914 -0.048 0.000 2.436 176 V HA -0.118 4.004 4.120 0.004 0.000 0.240 176 V C 1.931 177.764 176.094 -0.435 0.000 1.040 176 V CA 1.240 63.367 62.300 -0.289 0.000 1.052 176 V CB -0.804 30.647 31.823 -0.620 0.000 0.707 176 V HN 0.280 nan 8.190 nan 0.000 0.469 177 Y N 0.966 121.302 120.300 0.060 0.000 2.490 177 Y HA 0.498 5.051 4.550 0.004 0.000 0.285 177 Y C 1.368 177.315 175.900 0.079 0.000 1.117 177 Y CA 0.497 58.638 58.100 0.068 0.000 1.262 177 Y CB -0.271 38.225 38.460 0.060 0.000 1.043 177 Y HN 0.361 nan 8.280 nan 0.000 0.553 178 G N -0.612 108.288 108.800 0.167 0.000 2.619 178 G HA2 -0.104 3.858 3.960 0.004 0.000 0.686 178 G HA3 -0.104 3.858 3.960 0.004 0.000 0.686 178 G C 0.133 175.116 174.900 0.138 0.000 1.256 178 G CA -0.273 44.903 45.100 0.128 0.000 0.826 178 G HN -0.007 nan 8.290 nan 0.000 0.619 179 S N 0.258 116.022 115.700 0.106 0.000 2.629 179 S HA 0.360 4.832 4.470 0.004 0.000 0.236 179 S C 0.298 174.946 174.600 0.079 0.000 1.010 179 S CA 0.384 58.645 58.200 0.101 0.000 0.981 179 S CB 0.469 63.726 63.200 0.094 0.000 0.919 179 S HN 0.589 nan 8.310 nan 0.000 0.514 180 E N 0.448 120.690 120.200 0.070 0.000 2.314 180 E HA 0.285 4.638 4.350 0.004 0.000 0.272 180 E C -0.255 176.375 176.600 0.049 0.000 0.884 180 E CA -0.406 56.025 56.400 0.052 0.000 0.753 180 E CB 1.669 31.394 29.700 0.042 0.000 1.213 180 E HN 0.023 nan 8.360 nan 0.000 0.432 181 E N 1.620 121.842 120.200 0.036 0.000 2.110 181 E HA -0.148 4.204 4.350 0.004 0.000 0.193 181 E C -1.086 175.524 176.600 0.016 0.000 0.988 181 E CA 1.325 57.740 56.400 0.026 0.000 0.804 181 E CB -0.524 29.185 29.700 0.016 0.000 0.745 181 E HN 0.322 nan 8.360 nan 0.000 0.458 182 P HA -0.191 nan 4.420 nan 0.000 0.213 182 P C 1.510 178.817 177.300 0.012 0.000 1.170 182 P CA 0.840 63.945 63.100 0.008 0.000 0.898 182 P CB -0.008 31.698 31.700 0.009 0.000 0.787 183 L N -0.167 121.070 121.223 0.023 0.000 2.013 183 L HA -0.180 4.162 4.340 0.004 0.000 0.212 183 L C 2.234 179.126 176.870 0.037 0.000 1.073 183 L CA 2.327 57.185 54.840 0.030 0.000 0.753 183 L CB -1.621 40.461 42.059 0.039 0.000 0.890 183 L HN -0.095 nan 8.230 nan 0.000 0.432 184 A N -0.324 122.527 122.820 0.052 0.000 1.908 184 A HA -0.253 4.069 4.320 0.004 0.000 0.218 184 A C 2.396 179.988 177.584 0.013 0.000 1.181 184 A CA 2.079 54.162 52.037 0.077 0.000 0.627 184 A CB -0.581 18.482 19.000 0.105 0.000 0.818 184 A HN 0.574 nan 8.150 nan 0.000 0.445 185 R N -0.392 120.093 120.500 -0.025 0.000 2.075 185 R HA -0.048 4.294 4.340 0.004 0.000 0.232 185 R C 1.739 178.010 176.300 -0.048 0.000 1.126 185 R CA 1.264 57.321 56.100 -0.072 0.000 0.963 185 R CB -0.412 29.855 30.300 -0.056 0.000 0.858 185 R HN 0.520 nan 8.270 nan 0.000 0.435 186 N N 0.596 119.286 118.700 -0.017 0.000 2.443 186 N HA -0.113 4.629 4.740 0.004 0.000 0.184 186 N C 1.173 176.683 175.510 -0.001 0.000 1.037 186 N CA 0.808 53.854 53.050 -0.006 0.000 0.896 186 N CB 0.115 38.606 38.487 0.006 0.000 0.959 186 N HN 0.084 nan 8.380 nan 0.000 0.442 187 L N 0.859 122.084 121.223 0.004 0.000 2.509 187 L HA 0.110 4.452 4.340 0.004 0.000 0.222 187 L C 0.849 177.720 176.870 0.002 0.000 1.123 187 L CA 0.692 55.538 54.840 0.010 0.000 0.856 187 L CB -0.257 41.818 42.059 0.027 0.000 0.985 187 L HN -0.044 nan 8.230 nan 0.000 0.456 188 R N 0.121 120.605 120.500 -0.027 0.000 2.560 188 R HA 0.151 4.493 4.340 0.004 0.000 0.270 188 R C 0.248 176.536 176.300 -0.020 0.000 1.074 188 R CA -0.529 55.545 56.100 -0.043 0.000 1.140 188 R CB 0.377 30.581 30.300 -0.161 0.000 1.073 188 R HN -0.066 nan 8.270 nan 0.000 0.527 189 N N 2.471 121.174 118.700 0.006 0.000 2.437 189 N HA 0.040 4.782 4.740 0.004 0.000 0.243 189 N C -0.117 175.394 175.510 0.001 0.000 1.041 189 N CA -0.048 53.010 53.050 0.013 0.000 0.940 189 N CB 0.838 39.347 38.487 0.037 0.000 1.133 189 N HN 0.483 nan 8.380 nan 0.000 0.506 190 M N 1.688 121.282 119.600 -0.009 0.000 2.453 190 M HA 0.118 4.600 4.480 0.004 0.000 0.239 190 M C 0.818 177.116 176.300 -0.002 0.000 1.151 190 M CA 0.127 55.419 55.300 -0.014 0.000 0.989 190 M CB -0.654 31.931 32.600 -0.025 0.000 1.548 190 M HN 0.317 nan 8.290 nan 0.000 0.479 191 S N 1.770 117.474 115.700 0.005 0.000 2.593 191 S HA 0.064 4.537 4.470 0.004 0.000 0.217 191 S C 0.318 174.925 174.600 0.013 0.000 0.966 191 S CA -0.070 58.134 58.200 0.007 0.000 0.914 191 S CB -0.348 62.857 63.200 0.008 0.000 0.776 191 S HN 0.731 nan 8.310 nan 0.000 0.523 192 N N -0.713 117.998 118.700 0.018 0.000 3.179 192 N HA 0.183 4.926 4.740 0.004 0.000 0.250 192 N C -1.190 174.339 175.510 0.031 0.000 1.507 192 N CA -0.806 52.259 53.050 0.025 0.000 0.883 192 N CB 0.358 38.863 38.487 0.029 0.000 1.435 192 N HN -0.312 nan 8.380 nan 0.000 0.532 193 Q N 0.080 119.904 119.800 0.040 0.000 2.225 193 Q HA 0.354 4.696 4.340 0.004 0.000 0.259 193 Q C 0.297 176.342 176.000 0.075 0.000 0.872 193 Q CA -0.011 55.823 55.803 0.052 0.000 1.042 193 Q CB -0.006 28.763 28.738 0.051 0.000 1.142 193 Q HN 0.643 nan 8.270 nan 0.000 0.463 194 L N -1.042 120.226 121.223 0.076 0.000 2.509 194 L HA 0.113 4.456 4.340 0.004 0.000 0.222 194 L C 1.078 178.026 176.870 0.130 0.000 1.123 194 L CA 0.559 55.454 54.840 0.092 0.000 0.856 194 L CB -0.034 42.069 42.059 0.074 0.000 0.985 194 L HN 0.423 nan 8.230 nan 0.000 0.456 195 G N 1.077 109.969 108.800 0.152 0.000 2.198 195 G HA2 -0.263 3.699 3.960 0.004 0.000 0.257 195 G HA3 -0.263 3.699 3.960 0.004 0.000 0.257 195 G C 0.096 175.220 174.900 0.373 0.000 1.042 195 G CA -0.004 45.246 45.100 0.250 0.000 0.791 195 G HN 0.238 nan 8.290 nan 0.000 0.502 196 L N -0.922 120.456 121.223 0.258 0.000 2.416 196 L HA 0.676 5.019 4.340 0.004 0.000 0.262 196 L C 1.090 178.088 176.870 0.212 0.000 1.093 196 L CA -1.048 53.959 54.840 0.279 0.000 0.801 196 L CB 0.937 43.092 42.059 0.160 0.000 1.191 196 L HN 0.020 nan 8.230 nan 0.000 0.459 197 L N 1.253 122.574 121.223 0.163 0.000 2.309 197 L HA 0.503 4.845 4.340 0.004 0.000 0.282 197 L C 0.417 177.311 176.870 0.041 0.000 1.036 197 L CA -0.623 54.245 54.840 0.047 0.000 0.806 197 L CB 1.687 43.710 42.059 -0.060 0.000 1.220 197 L HN 0.729 nan 8.230 nan 0.000 0.429 198 A N 3.131 125.963 122.820 0.020 0.000 2.520 198 A HA 0.421 4.743 4.320 0.004 0.000 0.235 198 A C -0.131 177.453 177.584 0.001 0.000 1.065 198 A CA -0.153 51.891 52.037 0.012 0.000 0.764 198 A CB 0.240 19.244 19.000 0.007 0.000 1.002 198 A HN 0.577 nan 8.150 nan 0.000 0.502 199 V N 0.806 120.718 119.914 -0.003 0.000 3.046 199 V HA 0.505 4.627 4.120 0.004 0.000 0.316 199 V C 0.307 176.381 176.094 -0.033 0.000 1.104 199 V CA -1.413 60.877 62.300 -0.017 0.000 1.006 199 V CB 1.677 33.494 31.823 -0.009 0.000 1.058 199 V HN 0.887 nan 8.190 nan 0.000 0.440 200 N N 2.001 120.668 118.700 -0.055 0.000 2.411 200 N HA 0.024 4.766 4.740 0.004 0.000 0.261 200 N C 0.505 175.974 175.510 -0.069 0.000 1.248 200 N CA 0.129 53.114 53.050 -0.107 0.000 0.885 200 N CB 1.162 39.575 38.487 -0.122 0.000 1.062 200 N HN 0.752 nan 8.380 nan 0.000 0.471 201 Q N 3.031 122.786 119.800 -0.075 0.000 2.392 201 Q HA 0.074 4.417 4.340 0.004 0.000 0.203 201 Q C 0.977 176.912 176.000 -0.108 0.000 0.917 201 Q CA 0.578 56.343 55.803 -0.063 0.000 0.939 201 Q CB 0.383 29.098 28.738 -0.039 0.000 1.063 201 Q HN 0.602 nan 8.270 nan 0.000 0.516 202 R N -1.338 119.061 120.500 -0.169 0.000 2.225 202 R HA 0.221 4.563 4.340 0.004 0.000 0.194 202 R C -0.082 175.824 176.300 -0.656 0.000 0.957 202 R CA 0.374 56.223 56.100 -0.418 0.000 1.042 202 R CB 0.748 30.718 30.300 -0.550 0.000 1.004 202 R HN -0.013 nan 8.270 nan 0.000 0.509 203 F N -0.127 119.820 119.950 -0.004 0.000 2.603 203 F HA 0.460 4.989 4.527 0.004 0.000 0.317 203 F C -0.267 175.535 175.800 0.002 0.000 1.066 203 F CA -0.915 57.100 58.000 0.025 0.000 0.941 203 F CB 1.840 40.886 39.000 0.075 0.000 1.291 203 F HN -0.318 nan 8.300 nan 0.000 0.472 204 Q N 0.323 120.258 119.800 0.226 0.000 2.416 204 Q HA 0.263 4.606 4.340 0.004 0.000 0.281 204 Q C -1.993 174.070 176.000 0.105 0.000 1.067 204 Q CA -1.017 54.855 55.803 0.115 0.000 0.809 204 Q CB 3.217 31.995 28.738 0.066 0.000 1.418 204 Q HN 0.554 nan 8.270 nan 0.000 0.411 205 D N 2.112 122.547 120.400 0.057 0.000 2.467 205 D HA 0.125 4.767 4.640 0.004 0.000 0.220 205 D C -0.633 175.682 176.300 0.024 0.000 1.103 205 D CA -0.099 53.923 54.000 0.037 0.000 0.886 205 D CB 0.051 40.856 40.800 0.008 0.000 1.025 205 D HN 0.474 nan 8.370 nan 0.000 0.514 206 N N 3.568 122.287 118.700 0.032 0.000 2.705 206 N HA -0.187 4.555 4.740 0.004 0.000 0.255 206 N C 1.073 176.594 175.510 0.018 0.000 1.008 206 N CA 1.273 54.336 53.050 0.022 0.000 0.742 206 N CB -1.284 37.208 38.487 0.008 0.000 0.906 206 N HN 0.846 nan 8.380 nan 0.000 0.541 207 G N -1.371 107.445 108.800 0.025 0.000 2.212 207 G HA2 -0.387 3.576 3.960 0.004 0.000 0.266 207 G HA3 -0.387 3.576 3.960 0.004 0.000 0.266 207 G C 0.270 175.178 174.900 0.013 0.000 0.978 207 G CA 0.856 45.967 45.100 0.018 0.000 0.632 207 G HN 0.632 nan 8.290 nan 0.000 0.537 208 R N 0.339 120.846 120.500 0.011 0.000 2.674 208 R HA 0.734 5.076 4.340 0.004 0.000 0.266 208 R C 0.611 176.913 176.300 0.004 0.000 1.016 208 R CA -0.204 55.898 56.100 0.003 0.000 1.062 208 R CB 1.063 31.361 30.300 -0.004 0.000 1.142 208 R HN 0.477 nan 8.270 nan 0.000 0.517 209 A N 1.850 124.668 122.820 -0.004 0.000 2.462 209 A HA 0.303 4.625 4.320 0.004 0.000 0.243 209 A C -0.653 176.909 177.584 -0.037 0.000 1.076 209 A CA -0.083 51.947 52.037 -0.012 0.000 0.773 209 A CB 0.212 19.205 19.000 -0.012 0.000 1.010 209 A HN 0.320 nan 8.150 nan 0.000 0.493 210 L N 1.321 122.521 121.223 -0.039 0.000 2.286 210 L HA 0.551 4.893 4.340 0.004 0.000 0.265 210 L C 0.111 176.909 176.870 -0.121 0.000 1.012 210 L CA -0.601 54.183 54.840 -0.093 0.000 0.818 210 L CB 1.486 43.547 42.059 0.003 0.000 1.337 210 L HN 0.694 nan 8.230 nan 0.000 0.438 211 L N 3.619 124.690 121.223 -0.254 0.000 2.452 211 L HA 0.294 4.636 4.340 0.004 0.000 0.267 211 L C -1.892 175.004 176.870 0.043 0.000 1.188 211 L CA -1.593 53.166 54.840 -0.135 0.000 0.821 211 L CB 0.403 42.308 42.059 -0.256 0.000 1.102 211 L HN 0.462 nan 8.230 nan 0.000 0.470 212 P HA -0.001 nan 4.420 nan 0.000 0.270 212 P C -0.916 176.471 177.300 0.146 0.000 1.223 212 P CA -0.005 63.100 63.100 0.009 0.000 0.785 212 P CB 0.441 32.159 31.700 0.030 0.000 0.923 213 F N 0.522 120.560 119.950 0.146 0.000 2.370 213 F HA 0.304 4.833 4.527 0.004 0.000 0.324 213 F C 1.311 177.135 175.800 0.039 0.000 1.116 213 F CA -0.090 57.942 58.000 0.053 0.000 1.123 213 F CB 0.030 39.030 39.000 -0.001 0.000 1.238 213 F HN 0.242 nan 8.300 nan 0.000 0.536 214 D N 0.012 120.549 120.400 0.229 0.000 2.478 214 D HA 0.171 4.813 4.640 0.004 0.000 0.263 214 D C -0.955 175.389 176.300 0.074 0.000 1.153 214 D CA -0.319 53.751 54.000 0.118 0.000 1.038 214 D CB 1.040 41.886 40.800 0.077 0.000 1.120 214 D HN 0.457 nan 8.370 nan 0.000 0.564 215 N N 0.939 119.665 118.700 0.043 0.000 2.762 215 N HA 0.255 4.997 4.740 0.004 0.000 0.252 215 N C -1.477 174.042 175.510 0.014 0.000 1.269 215 N CA -0.291 52.773 53.050 0.023 0.000 0.799 215 N CB -0.064 38.443 38.487 0.033 0.000 1.173 215 N HN 0.235 nan 8.380 nan 0.000 0.516 216 L N 1.831 123.052 121.223 -0.004 0.000 2.360 216 L HA 0.348 4.691 4.340 0.004 0.000 0.271 216 L C 1.850 178.735 176.870 0.026 0.000 1.057 216 L CA -0.836 54.003 54.840 -0.001 0.000 0.803 216 L CB 1.318 43.352 42.059 -0.042 0.000 1.207 216 L HN 0.568 nan 8.230 nan 0.000 0.445 217 H N 1.035 120.067 119.070 -0.062 0.000 2.276 217 H HA -0.037 4.521 4.556 0.004 0.000 0.301 217 H C -0.316 174.968 175.328 -0.073 0.000 1.073 217 H CA 1.006 57.018 56.048 -0.059 0.000 1.311 217 H CB 0.682 30.412 29.762 -0.053 0.000 1.379 217 H HN 0.556 nan 8.280 nan 0.000 0.494 218 D N 1.549 121.843 120.400 -0.176 0.000 2.453 218 D HA 0.063 4.706 4.640 0.004 0.000 0.238 218 D C -1.087 175.101 176.300 -0.188 0.000 1.088 218 D CA -0.230 53.613 54.000 -0.261 0.000 0.854 218 D CB 1.499 42.139 40.800 -0.266 0.000 1.076 218 D HN 0.388 nan 8.370 nan 0.000 0.533 219 D N 3.684 123.975 120.400 -0.181 0.000 2.313 219 D HA 0.090 4.733 4.640 0.004 0.000 0.239 219 D C -1.373 174.790 176.300 -0.229 0.000 1.142 219 D CA -1.817 52.072 54.000 -0.185 0.000 0.847 219 D CB 2.328 43.034 40.800 -0.156 0.000 1.082 219 D HN 0.055 nan 8.370 nan 0.000 0.480 220 P HA -0.123 nan 4.420 nan 0.000 0.216 220 P C 1.573 178.724 177.300 -0.248 0.000 1.153 220 P CA 0.715 63.556 63.100 -0.431 0.000 0.848 220 P CB 0.029 31.154 31.700 -0.959 0.000 0.787 221 c N -0.756 117.758 118.600 -0.144 0.000 2.411 221 c HA -0.067 4.505 4.570 0.004 0.000 0.279 221 c C 2.758 176.836 174.090 -0.019 0.000 1.288 221 c CA 0.320 56.659 56.329 0.016 0.000 1.764 221 c CB -2.117 40.403 42.510 0.016 0.000 1.974 221 c HN 0.144 nan 8.230 nan 0.000 0.498 222 L N 0.359 121.522 121.223 -0.101 0.000 2.275 222 L HA 0.008 4.350 4.340 0.004 0.000 0.215 222 L C 2.205 179.015 176.870 -0.100 0.000 1.119 222 L CA 1.512 56.281 54.840 -0.118 0.000 0.790 222 L CB -0.852 41.120 42.059 -0.144 0.000 0.919 222 L HN 0.370 nan 8.230 nan 0.000 0.443 223 L N -1.319 119.854 121.223 -0.084 0.000 2.341 223 L HA -0.087 4.256 4.340 0.004 0.000 0.214 223 L C 2.274 179.128 176.870 -0.025 0.000 1.115 223 L CA 1.113 55.912 54.840 -0.068 0.000 0.820 223 L CB -0.761 41.252 42.059 -0.076 0.000 0.944 223 L HN 0.363 nan 8.230 nan 0.000 0.452 224 T N -3.478 111.099 114.554 0.038 0.000 3.035 224 T HA -0.092 4.260 4.350 0.004 0.000 0.268 224 T C 0.913 175.596 174.700 -0.028 0.000 1.109 224 T CA 0.602 62.770 62.100 0.115 0.000 1.119 224 T CB -0.104 68.947 68.868 0.305 0.000 0.900 224 T HN 0.211 nan 8.240 nan 0.000 0.503 225 N N 0.195 118.760 118.700 -0.225 0.000 2.932 225 N HA 0.217 4.960 4.740 0.004 0.000 0.242 225 N C 0.293 175.592 175.510 -0.352 0.000 1.351 225 N CA -0.432 52.320 53.050 -0.497 0.000 0.785 225 N CB 0.932 38.643 38.487 -1.294 0.000 1.501 225 N HN 0.111 nan 8.380 nan 0.000 0.584 226 R N 0.001 120.362 120.500 -0.231 0.000 2.120 226 R HA -0.097 4.246 4.340 0.004 0.000 0.234 226 R C 1.821 178.015 176.300 -0.176 0.000 1.123 226 R CA 2.014 58.010 56.100 -0.174 0.000 0.975 226 R CB 0.133 30.358 30.300 -0.126 0.000 0.866 226 R HN 0.598 nan 8.270 nan 0.000 0.446 227 S N 0.236 115.815 115.700 -0.203 0.000 2.395 227 S HA 0.002 4.474 4.470 0.004 0.000 0.225 227 S C 2.202 176.703 174.600 -0.165 0.000 1.027 227 S CA 0.680 58.783 58.200 -0.162 0.000 0.965 227 S CB 0.005 63.112 63.200 -0.153 0.000 0.812 227 S HN 0.323 nan 8.310 nan 0.000 0.482 228 A N 1.829 124.500 122.820 -0.249 0.000 1.972 228 A HA 0.117 4.440 4.320 0.004 0.000 0.219 228 A C 1.362 178.874 177.584 -0.121 0.000 1.169 228 A CA 0.969 52.891 52.037 -0.192 0.000 0.635 228 A CB -0.694 18.125 19.000 -0.301 0.000 0.810 228 A HN 0.533 nan 8.150 nan 0.000 0.446 229 R N -1.651 118.760 120.500 -0.148 0.000 3.416 229 R HA -0.133 4.210 4.340 0.004 0.000 0.263 229 R C -0.966 175.234 176.300 -0.166 0.000 1.053 229 R CA 0.673 56.694 56.100 -0.132 0.000 0.705 229 R CB -1.679 28.566 30.300 -0.092 0.000 1.124 229 R HN 0.384 nan 8.270 nan 0.000 0.444 230 I N 1.870 122.330 120.570 -0.184 0.000 2.307 230 I HA 0.249 4.422 4.170 0.004 0.000 0.289 230 I C -1.241 174.617 176.117 -0.432 0.000 1.021 230 I CA -2.583 58.517 61.300 -0.332 0.000 1.224 230 I CB 0.797 38.699 38.000 -0.164 0.000 1.376 230 I HN -0.042 nan 8.210 nan 0.000 0.470 231 P HA 0.105 nan 4.420 nan 0.000 0.275 231 P C -0.180 176.849 177.300 -0.452 0.000 1.270 231 P CA -0.322 62.463 63.100 -0.526 0.000 0.791 231 P CB 0.794 32.171 31.700 -0.538 0.000 1.089 232 c N -0.588 117.878 118.600 -0.223 0.000 2.595 232 c HA 0.357 4.929 4.570 0.004 0.000 0.384 232 c C 1.011 175.093 174.090 -0.015 0.000 1.289 232 c CA -0.157 56.117 56.329 -0.092 0.000 2.372 232 c CB -1.237 41.287 42.510 0.024 0.000 2.593 232 c HN 0.368 nan 8.230 nan 0.000 0.639 233 F N 1.122 121.179 119.950 0.179 0.000 2.378 233 F HA 0.516 5.045 4.527 0.004 0.000 0.319 233 F C 0.294 176.137 175.800 0.071 0.000 1.155 233 F CA -0.422 57.680 58.000 0.169 0.000 1.157 233 F CB 0.435 39.484 39.000 0.081 0.000 1.252 233 F HN 0.296 nan 8.300 nan 0.000 0.550 234 L N 1.845 123.221 121.223 0.255 0.000 2.341 234 L HA 0.845 5.188 4.340 0.004 0.000 0.278 234 L C -0.738 176.149 176.870 0.028 0.000 1.005 234 L CA -0.146 54.761 54.840 0.111 0.000 0.818 234 L CB 0.985 43.106 42.059 0.104 0.000 1.259 234 L HN 0.696 nan 8.230 nan 0.000 0.418 235 A N 2.840 125.637 122.820 -0.038 0.000 2.533 235 A HA 0.642 4.964 4.320 0.004 0.000 0.293 235 A C 0.674 178.232 177.584 -0.043 0.000 1.228 235 A CA -0.141 51.833 52.037 -0.104 0.000 0.689 235 A CB 0.427 19.212 19.000 -0.358 0.000 1.303 235 A HN 0.886 nan 8.150 nan 0.000 0.444 236 G N -0.972 107.820 108.800 -0.012 0.000 2.559 236 G HA2 0.251 4.214 3.960 0.004 0.000 0.216 236 G HA3 0.251 4.214 3.960 0.004 0.000 0.216 236 G C 0.137 175.077 174.900 0.068 0.000 1.126 236 G CA 1.481 46.605 45.100 0.041 0.000 0.778 236 G HN 0.852 nan 8.290 nan 0.000 0.543 237 D N -2.183 118.257 120.400 0.067 0.000 2.738 237 D HA 0.371 5.013 4.640 0.004 0.000 0.237 237 D C 1.575 177.901 176.300 0.044 0.000 1.123 237 D CA -0.069 53.983 54.000 0.087 0.000 0.856 237 D CB 1.396 42.294 40.800 0.163 0.000 1.552 237 D HN -0.069 nan 8.370 nan 0.000 0.480 238 T N 0.756 115.343 114.554 0.054 0.000 3.007 238 T HA -0.087 4.265 4.350 0.004 0.000 0.270 238 T C 1.227 175.969 174.700 0.071 0.000 1.107 238 T CA 0.703 62.832 62.100 0.049 0.000 1.118 238 T CB -0.119 68.775 68.868 0.042 0.000 0.889 238 T HN 0.355 nan 8.240 nan 0.000 0.506 239 R N 1.769 122.324 120.500 0.091 0.000 2.449 239 R HA 0.317 4.660 4.340 0.004 0.000 0.262 239 R C 2.392 178.751 176.300 0.100 0.000 1.006 239 R CA 0.465 56.633 56.100 0.113 0.000 1.104 239 R CB -0.285 30.087 30.300 0.119 0.000 1.206 239 R HN 0.605 nan 8.270 nan 0.000 0.538 240 S N -0.658 115.056 115.700 0.023 0.000 2.383 240 S HA -0.164 4.309 4.470 0.004 0.000 0.229 240 S C 1.516 176.164 174.600 0.080 0.000 1.030 240 S CA 1.534 59.699 58.200 -0.058 0.000 1.002 240 S CB -0.139 62.809 63.200 -0.420 0.000 0.829 240 S HN 0.220 nan 8.310 nan 0.000 0.467 241 S N 1.107 116.889 115.700 0.137 0.000 2.605 241 S HA 0.207 4.680 4.470 0.004 0.000 0.217 241 S C 1.430 176.022 174.600 -0.013 0.000 0.958 241 S CA -0.077 58.230 58.200 0.179 0.000 0.919 241 S CB -0.077 63.295 63.200 0.288 0.000 0.780 241 S HN 0.495 nan 8.310 nan 0.000 0.507 242 E N 2.086 122.191 120.200 -0.158 0.000 2.097 242 E HA -0.166 4.187 4.350 0.004 0.000 0.196 242 E C 0.651 177.105 176.600 -0.242 0.000 1.000 242 E CA 1.035 57.128 56.400 -0.512 0.000 0.804 242 E CB 0.047 29.616 29.700 -0.217 0.000 0.740 242 E HN 0.676 nan 8.360 nan 0.000 0.454 243 M N -3.323 116.255 119.600 -0.037 0.000 2.421 243 M HA 0.389 4.871 4.480 0.004 0.000 0.287 243 M C -2.594 173.707 176.300 0.000 0.000 1.183 243 M CA -1.873 53.434 55.300 0.012 0.000 0.916 243 M CB 2.364 35.011 32.600 0.078 0.000 1.701 243 M HN -0.399 nan 8.290 nan 0.000 0.470 244 P HA -0.083 nan 4.420 nan 0.000 0.225 244 P C 0.353 177.648 177.300 -0.008 0.000 1.148 244 P CA 1.382 64.468 63.100 -0.022 0.000 0.779 244 P CB 0.161 31.813 31.700 -0.080 0.000 0.780 245 E N -1.025 119.176 120.200 0.003 0.000 2.152 245 E HA -0.099 4.253 4.350 0.004 0.000 0.192 245 E C 1.743 178.363 176.600 0.033 0.000 0.983 245 E CA 0.514 56.926 56.400 0.021 0.000 0.818 245 E CB -0.902 28.823 29.700 0.041 0.000 0.758 245 E HN 0.160 nan 8.360 nan 0.000 0.467 246 L N 0.551 121.804 121.223 0.050 0.000 2.044 246 L HA -0.072 4.271 4.340 0.004 0.000 0.205 246 L C 1.908 178.851 176.870 0.122 0.000 1.075 246 L CA 1.874 56.761 54.840 0.079 0.000 0.747 246 L CB -0.852 41.270 42.059 0.106 0.000 0.903 246 L HN 0.044 nan 8.230 nan 0.000 0.435 247 T N -0.788 113.824 114.554 0.097 0.000 2.720 247 T HA -0.174 4.179 4.350 0.004 0.000 0.268 247 T C 1.967 176.655 174.700 -0.020 0.000 1.037 247 T CA 1.693 63.819 62.100 0.043 0.000 1.144 247 T CB -0.468 68.398 68.868 -0.004 0.000 0.864 247 T HN 0.393 nan 8.240 nan 0.000 0.444 248 S N 1.011 116.697 115.700 -0.023 0.000 2.382 248 S HA -0.029 4.444 4.470 0.004 0.000 0.228 248 S C 2.041 176.626 174.600 -0.026 0.000 1.027 248 S CA 0.932 59.108 58.200 -0.040 0.000 0.991 248 S CB -0.271 62.913 63.200 -0.025 0.000 0.823 248 S HN 0.319 nan 8.310 nan 0.000 0.469 249 M N 0.431 120.024 119.600 -0.012 0.000 2.254 249 M HA 0.023 4.506 4.480 0.004 0.000 0.265 249 M C 1.768 178.029 176.300 -0.064 0.000 1.066 249 M CA 1.276 56.553 55.300 -0.040 0.000 1.123 249 M CB -1.340 31.227 32.600 -0.055 0.000 1.388 249 M HN 0.351 nan 8.290 nan 0.000 0.425 250 H N -0.256 118.774 119.070 -0.066 0.000 2.395 250 H HA -0.000 4.558 4.556 0.004 0.000 0.299 250 H C 1.816 177.073 175.328 -0.118 0.000 1.070 250 H CA 1.774 57.770 56.048 -0.087 0.000 1.356 250 H CB 0.034 29.742 29.762 -0.090 0.000 1.401 250 H HN 0.301 nan 8.280 nan 0.000 0.524 251 T N 1.604 116.148 114.554 -0.018 0.000 2.708 251 T HA -0.128 4.225 4.350 0.004 0.000 0.266 251 T C 2.223 176.889 174.700 -0.056 0.000 1.037 251 T CA 0.924 62.969 62.100 -0.092 0.000 1.146 251 T CB -0.451 68.322 68.868 -0.157 0.000 0.865 251 T HN 0.083 nan 8.240 nan 0.000 0.435 252 L N 0.931 122.127 121.223 -0.044 0.000 1.989 252 L HA -0.007 4.335 4.340 0.004 0.000 0.211 252 L C 2.224 179.076 176.870 -0.029 0.000 1.071 252 L CA 1.635 56.455 54.840 -0.035 0.000 0.749 252 L CB -0.571 41.469 42.059 -0.032 0.000 0.890 252 L HN 0.243 nan 8.230 nan 0.000 0.431 253 L N -1.233 119.970 121.223 -0.034 0.000 2.131 253 L HA -0.204 4.138 4.340 0.004 0.000 0.210 253 L C 2.482 179.344 176.870 -0.014 0.000 1.092 253 L CA 1.116 55.938 54.840 -0.030 0.000 0.759 253 L CB -0.522 41.501 42.059 -0.059 0.000 0.903 253 L HN 0.394 nan 8.230 nan 0.000 0.435 254 L N -0.158 121.049 121.223 -0.028 0.000 2.056 254 L HA -0.179 4.163 4.340 0.004 0.000 0.207 254 L C 2.809 179.700 176.870 0.036 0.000 1.078 254 L CA 1.506 56.333 54.840 -0.021 0.000 0.749 254 L CB -0.259 41.771 42.059 -0.048 0.000 0.901 254 L HN 0.070 nan 8.230 nan 0.000 0.433 255 R N -0.506 120.000 120.500 0.010 0.000 2.081 255 R HA -0.198 4.145 4.340 0.004 0.000 0.235 255 R C 2.232 178.546 176.300 0.024 0.000 1.131 255 R CA 1.449 57.558 56.100 0.014 0.000 0.960 255 R CB -0.429 29.865 30.300 -0.009 0.000 0.856 255 R HN 0.372 nan 8.270 nan 0.000 0.436 256 E N 0.401 120.611 120.200 0.016 0.000 2.110 256 E HA -0.226 4.127 4.350 0.004 0.000 0.193 256 E C 1.744 178.359 176.600 0.026 0.000 0.988 256 E CA 1.620 58.021 56.400 0.002 0.000 0.804 256 E CB -0.172 29.521 29.700 -0.013 0.000 0.745 256 E HN 0.438 nan 8.360 nan 0.000 0.458 257 H N -0.162 118.908 119.070 -0.000 0.000 2.290 257 H HA -0.067 4.491 4.556 0.004 0.000 0.298 257 H C 1.678 177.027 175.328 0.035 0.000 1.087 257 H CA 2.287 58.359 56.048 0.040 0.000 1.291 257 H CB -0.134 29.686 29.762 0.095 0.000 1.369 257 H HN 0.135 nan 8.280 nan 0.000 0.492 258 N N 0.241 119.044 118.700 0.170 0.000 2.166 258 N HA -0.146 4.596 4.740 0.004 0.000 0.186 258 N C 2.019 177.533 175.510 0.006 0.000 1.019 258 N CA 1.073 54.188 53.050 0.109 0.000 0.856 258 N CB -0.374 38.185 38.487 0.119 0.000 0.993 258 N HN 0.411 nan 8.380 nan 0.000 0.426 259 R N 0.265 120.756 120.500 -0.015 0.000 2.081 259 R HA -0.057 4.285 4.340 0.004 0.000 0.235 259 R C 1.567 177.821 176.300 -0.077 0.000 1.131 259 R CA 0.944 57.020 56.100 -0.039 0.000 0.960 259 R CB -0.240 30.036 30.300 -0.041 0.000 0.856 259 R HN 0.068 nan 8.270 nan 0.000 0.436 260 L N 0.824 121.975 121.223 -0.121 0.000 2.056 260 L HA -0.032 4.311 4.340 0.004 0.000 0.207 260 L C 2.540 179.317 176.870 -0.155 0.000 1.078 260 L CA 1.988 56.725 54.840 -0.172 0.000 0.749 260 L CB -1.140 40.784 42.059 -0.226 0.000 0.901 260 L HN 0.265 nan 8.230 nan 0.000 0.433 261 A N -1.620 121.096 122.820 -0.174 0.000 1.908 261 A HA -0.227 4.095 4.320 0.004 0.000 0.218 261 A C 2.334 179.909 177.584 -0.014 0.000 1.181 261 A CA 2.336 54.321 52.037 -0.087 0.000 0.627 261 A CB -0.983 17.977 19.000 -0.068 0.000 0.818 261 A HN 0.442 nan 8.150 nan 0.000 0.445 262 T N -0.229 114.312 114.554 -0.022 0.000 2.643 262 T HA -0.158 4.194 4.350 0.004 0.000 0.264 262 T C 1.819 176.504 174.700 -0.025 0.000 1.045 262 T CA 1.711 63.805 62.100 -0.010 0.000 1.155 262 T CB -0.297 68.564 68.868 -0.011 0.000 0.863 262 T HN 0.646 nan 8.240 nan 0.000 0.420 263 E N 0.459 120.630 120.200 -0.048 0.000 2.118 263 E HA -0.060 4.292 4.350 0.004 0.000 0.195 263 E C 2.175 178.738 176.600 -0.062 0.000 0.992 263 E CA 0.776 57.141 56.400 -0.059 0.000 0.804 263 E CB -0.226 29.426 29.700 -0.080 0.000 0.741 263 E HN 0.410 nan 8.360 nan 0.000 0.458 264 L N 0.562 121.754 121.223 -0.051 0.000 2.217 264 L HA -0.141 4.201 4.340 0.004 0.000 0.211 264 L C 2.385 179.223 176.870 -0.054 0.000 1.107 264 L CA 0.663 55.483 54.840 -0.033 0.000 0.783 264 L CB -0.173 41.944 42.059 0.095 0.000 0.919 264 L HN 0.001 nan 8.230 nan 0.000 0.442 265 K N 0.272 120.668 120.400 -0.006 0.000 2.097 265 K HA -0.095 4.227 4.320 0.004 0.000 0.205 265 K C 2.137 178.702 176.600 -0.059 0.000 1.050 265 K CA 1.630 57.915 56.287 -0.003 0.000 0.938 265 K CB -0.229 32.288 32.500 0.027 0.000 0.718 265 K HN 0.063 nan 8.250 nan 0.000 0.442 266 S N 0.580 116.245 115.700 -0.058 0.000 2.355 266 S HA -0.034 4.438 4.470 0.004 0.000 0.222 266 S C 1.805 176.346 174.600 -0.098 0.000 1.031 266 S CA 1.266 59.429 58.200 -0.063 0.000 0.993 266 S CB -0.277 62.895 63.200 -0.047 0.000 0.859 266 S HN 0.248 nan 8.310 nan 0.000 0.453 267 L N 1.039 122.185 121.223 -0.128 0.000 2.141 267 L HA 0.012 4.354 4.340 0.004 0.000 0.209 267 L C 0.178 176.885 176.870 -0.272 0.000 1.094 267 L CA 0.779 55.522 54.840 -0.162 0.000 0.763 267 L CB -0.213 41.757 42.059 -0.148 0.000 0.908 267 L HN 0.254 nan 8.230 nan 0.000 0.437 268 N N -0.229 118.230 118.700 -0.402 0.000 2.790 268 N HA 0.167 4.910 4.740 0.004 0.000 0.256 268 N C -2.037 173.260 175.510 -0.355 0.000 1.409 268 N CA -0.847 51.852 53.050 -0.585 0.000 0.799 268 N CB 1.186 38.788 38.487 -1.475 0.000 1.170 268 N HN -0.021 nan 8.380 nan 0.000 0.507 269 P HA -0.092 nan 4.420 nan 0.000 0.225 269 P C 0.952 178.251 177.300 -0.002 0.000 1.148 269 P CA 0.846 63.910 63.100 -0.061 0.000 0.779 269 P CB 0.557 32.231 31.700 -0.043 0.000 0.780 270 R N -1.994 118.503 120.500 -0.005 0.000 2.236 270 R HA -0.008 4.334 4.340 0.004 0.000 0.208 270 R C 0.617 177.060 176.300 0.238 0.000 1.036 270 R CA 0.109 56.264 56.100 0.093 0.000 1.001 270 R CB -0.178 30.177 30.300 0.091 0.000 0.896 270 R HN 0.199 nan 8.270 nan 0.000 0.464 271 W N 3.159 124.478 121.300 0.032 0.000 2.223 271 W HA -0.020 4.643 4.660 0.005 0.000 0.334 271 W C 0.605 177.145 176.519 0.035 0.000 1.334 271 W CA -1.112 56.255 57.345 0.037 0.000 1.246 271 W CB -0.092 29.395 29.460 0.044 0.000 1.184 271 W HN 0.170 nan 8.180 nan 0.000 0.563 272 D N 0.381 120.907 120.400 0.209 0.000 2.432 272 D HA 0.228 4.871 4.640 0.004 0.000 0.258 272 D C 1.353 177.722 176.300 0.115 0.000 1.146 272 D CA -0.211 53.865 54.000 0.125 0.000 1.015 272 D CB 0.453 41.296 40.800 0.072 0.000 1.107 272 D HN 0.449 nan 8.370 nan 0.000 0.529 273 G N -0.131 108.724 108.800 0.091 0.000 2.505 273 G HA2 -0.386 3.577 3.960 0.004 0.000 0.220 273 G HA3 -0.386 3.577 3.960 0.004 0.000 0.220 273 G C 1.353 176.313 174.900 0.100 0.000 1.145 273 G CA 1.393 46.549 45.100 0.094 0.000 0.761 273 G HN 0.611 nan 8.290 nan 0.000 0.571 274 E N 0.440 120.672 120.200 0.054 0.000 2.031 274 E HA -0.117 4.236 4.350 0.004 0.000 0.193 274 E C 2.506 179.142 176.600 0.060 0.000 0.994 274 E CA 1.333 57.767 56.400 0.056 0.000 0.800 274 E CB -0.318 29.384 29.700 0.005 0.000 0.752 274 E HN 0.350 nan 8.360 nan 0.000 0.447 275 R N -0.452 120.020 120.500 -0.046 0.000 2.083 275 R HA -0.119 4.223 4.340 0.004 0.000 0.237 275 R C 2.147 178.354 176.300 -0.154 0.000 1.137 275 R CA 1.298 57.264 56.100 -0.222 0.000 0.951 275 R CB -0.752 29.271 30.300 -0.463 0.000 0.851 275 R HN 0.246 nan 8.270 nan 0.000 0.434 276 L N -0.195 121.056 121.223 0.046 0.000 2.046 276 L HA -0.163 4.179 4.340 0.004 0.000 0.208 276 L C 2.112 179.053 176.870 0.118 0.000 1.077 276 L CA 1.849 56.785 54.840 0.160 0.000 0.747 276 L CB -1.187 41.000 42.059 0.214 0.000 0.896 276 L HN 0.319 nan 8.230 nan 0.000 0.432 277 Y N -0.210 120.121 120.300 0.052 0.000 2.145 277 Y HA -0.254 4.298 4.550 0.003 0.000 0.286 277 Y C 2.552 178.480 175.900 0.047 0.000 1.145 277 Y CA 1.657 59.836 58.100 0.132 0.000 1.148 277 Y CB -0.148 38.378 38.460 0.110 0.000 0.981 277 Y HN 0.207 nan 8.280 nan 0.000 0.507 278 Q N 0.544 120.302 119.800 -0.070 0.000 2.124 278 Q HA -0.172 4.170 4.340 0.004 0.000 0.202 278 Q C 2.051 177.919 176.000 -0.220 0.000 0.977 278 Q CA 1.664 57.328 55.803 -0.231 0.000 0.850 278 Q CB -0.268 28.402 28.738 -0.114 0.000 0.901 278 Q HN 0.638 nan 8.270 nan 0.000 0.429 279 E N 0.194 120.308 120.200 -0.143 0.000 2.107 279 E HA -0.038 4.315 4.350 0.004 0.000 0.191 279 E C 1.848 178.417 176.600 -0.053 0.000 0.982 279 E CA 0.926 57.301 56.400 -0.042 0.000 0.809 279 E CB -0.028 29.681 29.700 0.016 0.000 0.756 279 E HN 0.283 nan 8.360 nan 0.000 0.459 280 A N 1.645 124.375 122.820 -0.151 0.000 1.897 280 A HA -0.156 4.166 4.320 0.004 0.000 0.215 280 A C 2.204 179.698 177.584 -0.151 0.000 1.181 280 A CA 1.466 53.354 52.037 -0.248 0.000 0.620 280 A CB -0.442 18.223 19.000 -0.558 0.000 0.821 280 A HN 0.137 nan 8.150 nan 0.000 0.443 281 R N -0.069 120.302 120.500 -0.216 0.000 2.081 281 R HA -0.138 4.204 4.340 0.004 0.000 0.235 281 R C 2.166 178.341 176.300 -0.209 0.000 1.131 281 R CA 1.897 57.761 56.100 -0.393 0.000 0.960 281 R CB -0.281 29.331 30.300 -1.146 0.000 0.856 281 R HN 0.455 nan 8.270 nan 0.000 0.436 282 K N 0.315 120.632 120.400 -0.138 0.000 2.097 282 K HA -0.101 4.222 4.320 0.004 0.000 0.206 282 K C 2.052 178.781 176.600 0.215 0.000 1.049 282 K CA 1.527 57.828 56.287 0.024 0.000 0.933 282 K CB -0.034 32.493 32.500 0.045 0.000 0.717 282 K HN 0.256 nan 8.250 nan 0.000 0.442 283 I N 0.226 120.879 120.570 0.138 0.000 2.233 283 I HA -0.244 3.929 4.170 0.004 0.000 0.243 283 I C 2.156 178.274 176.117 0.002 0.000 1.093 283 I CA 0.710 62.042 61.300 0.054 0.000 1.380 283 I CB -0.110 37.792 38.000 -0.164 0.000 1.067 283 I HN -0.071 nan 8.210 nan 0.000 0.413 284 V N 1.133 121.065 119.914 0.030 0.000 2.392 284 V HA -0.247 3.875 4.120 0.004 0.000 0.249 284 V C 2.548 178.691 176.094 0.082 0.000 1.059 284 V CA 2.229 64.571 62.300 0.070 0.000 1.051 284 V CB -1.389 30.555 31.823 0.203 0.000 0.658 284 V HN 0.598 nan 8.190 nan 0.000 0.455 285 G N -0.616 108.249 108.800 0.107 0.000 2.422 285 G HA2 -0.171 3.791 3.960 0.004 0.000 0.218 285 G HA3 -0.171 3.791 3.960 0.004 0.000 0.218 285 G C 1.737 176.668 174.900 0.053 0.000 1.146 285 G CA 0.946 46.108 45.100 0.104 0.000 0.769 285 G HN 0.612 nan 8.290 nan 0.000 0.547 286 A N 0.506 123.351 122.820 0.042 0.000 1.930 286 A HA 0.126 4.448 4.320 0.004 0.000 0.217 286 A C 2.433 179.836 177.584 -0.302 0.000 1.175 286 A CA 1.540 53.513 52.037 -0.107 0.000 0.627 286 A CB -0.304 18.658 19.000 -0.064 0.000 0.815 286 A HN 0.380 nan 8.150 nan 0.000 0.443 287 M N -0.865 118.615 119.600 -0.200 0.000 2.117 287 M HA -0.117 4.366 4.480 0.004 0.000 0.262 287 M C 2.059 178.289 176.300 -0.117 0.000 1.065 287 M CA 1.248 56.429 55.300 -0.198 0.000 1.114 287 M CB -0.374 32.148 32.600 -0.129 0.000 1.361 287 M HN 0.241 nan 8.290 nan 0.000 0.408 288 V N 0.373 120.264 119.914 -0.038 0.000 2.358 288 V HA -0.258 3.864 4.120 0.004 0.000 0.246 288 V C 2.238 178.376 176.094 0.073 0.000 1.047 288 V CA 1.716 64.035 62.300 0.032 0.000 1.035 288 V CB -0.704 31.161 31.823 0.070 0.000 0.658 288 V HN 0.522 nan 8.190 nan 0.000 0.452 289 Q N -0.519 119.298 119.800 0.029 0.000 2.084 289 Q HA -0.157 4.185 4.340 0.004 0.000 0.202 289 Q C 2.269 178.321 176.000 0.086 0.000 0.978 289 Q CA 1.772 57.639 55.803 0.106 0.000 0.844 289 Q CB -0.217 28.415 28.738 -0.178 0.000 0.898 289 Q HN 0.570 nan 8.270 nan 0.000 0.426 290 I N 0.501 120.925 120.570 -0.244 0.000 2.202 290 I HA -0.277 3.895 4.170 0.004 0.000 0.242 290 I C 2.214 178.351 176.117 0.034 0.000 1.091 290 I CA 1.118 62.284 61.300 -0.224 0.000 1.368 290 I CB -0.212 37.440 38.000 -0.580 0.000 1.058 290 I HN 0.180 nan 8.210 nan 0.000 0.410 291 I N 0.190 120.784 120.570 0.039 0.000 2.286 291 I HA -0.272 3.901 4.170 0.004 0.000 0.248 291 I C 2.497 178.776 176.117 0.269 0.000 1.115 291 I CA 1.464 62.855 61.300 0.152 0.000 1.392 291 I CB -0.542 37.533 38.000 0.125 0.000 1.065 291 I HN 0.261 nan 8.210 nan 0.000 0.418 292 T N -0.303 114.395 114.554 0.240 0.000 2.701 292 T HA -0.163 4.190 4.350 0.004 0.000 0.263 292 T C 1.680 176.515 174.700 0.226 0.000 1.040 292 T CA 1.543 63.772 62.100 0.215 0.000 1.147 292 T CB -0.310 68.684 68.868 0.210 0.000 0.865 292 T HN 0.221 nan 8.240 nan 0.000 0.426 293 Y N 0.617 121.045 120.300 0.213 0.000 2.475 293 Y HA 0.251 4.804 4.550 0.004 0.000 0.289 293 Y C 2.556 178.579 175.900 0.205 0.000 1.121 293 Y CA 0.188 58.419 58.100 0.219 0.000 1.257 293 Y CB -0.085 38.607 38.460 0.386 0.000 1.026 293 Y HN 0.002 nan 8.280 nan 0.000 0.555 294 R N 0.024 120.734 120.500 0.350 0.000 2.090 294 R HA -0.067 4.275 4.340 0.004 0.000 0.219 294 R C 0.831 177.258 176.300 0.211 0.000 1.100 294 R CA 1.587 57.840 56.100 0.255 0.000 0.991 294 R CB 0.159 30.578 30.300 0.199 0.000 0.893 294 R HN 0.232 nan 8.270 nan 0.000 0.443 295 D N -1.118 119.436 120.400 0.257 0.000 2.431 295 D HA -0.077 4.566 4.640 0.004 0.000 0.235 295 D C 1.391 177.933 176.300 0.403 0.000 0.980 295 D CA 0.602 54.798 54.000 0.326 0.000 0.912 295 D CB -0.296 40.727 40.800 0.370 0.000 1.056 295 D HN 0.157 nan 8.370 nan 0.000 0.494 296 Y N 1.968 122.367 120.300 0.164 0.000 2.153 296 Y HA 0.038 4.591 4.550 0.004 0.000 0.289 296 Y C 2.237 178.043 175.900 -0.157 0.000 1.119 296 Y CA 1.105 59.093 58.100 -0.186 0.000 1.116 296 Y CB -0.434 37.783 38.460 -0.406 0.000 1.004 296 Y HN -0.219 nan 8.280 nan 0.000 0.501 297 L N 0.394 121.509 121.223 -0.180 0.000 2.079 297 L HA -0.183 4.159 4.340 0.004 0.000 0.210 297 L C -0.647 176.099 176.870 -0.208 0.000 1.081 297 L CA 1.318 55.964 54.840 -0.323 0.000 0.752 297 L CB -1.788 40.044 42.059 -0.377 0.000 0.896 297 L HN 0.245 nan 8.230 nan 0.000 0.433 298 P HA -0.181 nan 4.420 nan 0.000 0.216 298 P C 1.756 179.010 177.300 -0.077 0.000 1.150 298 P CA 1.336 64.413 63.100 -0.039 0.000 0.837 298 P CB 0.053 31.770 31.700 0.028 0.000 0.786 299 L N -2.062 119.088 121.223 -0.121 0.000 2.478 299 L HA -0.027 4.316 4.340 0.004 0.000 0.223 299 L C 2.034 178.779 176.870 -0.208 0.000 1.140 299 L CA 0.696 55.462 54.840 -0.124 0.000 0.842 299 L CB -0.513 41.500 42.059 -0.076 0.000 0.953 299 L HN -0.078 nan 8.230 nan 0.000 0.452 300 V N -0.468 119.249 119.914 -0.327 0.000 2.341 300 V HA -0.148 3.974 4.120 0.004 0.000 0.240 300 V C 2.150 178.106 176.094 -0.231 0.000 1.035 300 V CA 0.934 63.028 62.300 -0.344 0.000 1.033 300 V CB -0.030 31.515 31.823 -0.462 0.000 0.678 300 V HN 0.206 nan 8.190 nan 0.000 0.464 301 L N 0.173 121.292 121.223 -0.172 0.000 2.240 301 L HA 0.362 4.705 4.340 0.004 0.000 0.211 301 L C 1.216 178.060 176.870 -0.043 0.000 1.106 301 L CA 1.556 56.342 54.840 -0.088 0.000 0.793 301 L CB -1.522 40.522 42.059 -0.025 0.000 0.927 301 L HN 0.549 nan 8.230 nan 0.000 0.446 302 G N -0.889 107.885 108.800 -0.044 0.000 2.758 302 G HA2 -0.164 3.798 3.960 0.004 0.000 0.686 302 G HA3 -0.164 3.798 3.960 0.004 0.000 0.686 302 G C -1.884 173.019 174.900 0.006 0.000 1.389 302 G CA -0.258 44.830 45.100 -0.019 0.000 0.845 302 G HN 0.057 nan 8.290 nan 0.000 0.572 303 P HA -0.121 nan 4.420 nan 0.000 0.217 303 P C 1.969 179.280 177.300 0.020 0.000 1.150 303 P CA 2.852 65.963 63.100 0.018 0.000 0.832 303 P CB -0.172 31.537 31.700 0.015 0.000 0.787 304 T N -2.632 111.931 114.554 0.016 0.000 2.896 304 T HA 0.135 4.487 4.350 0.004 0.000 0.263 304 T C 2.087 176.795 174.700 0.013 0.000 1.050 304 T CA 0.982 63.086 62.100 0.007 0.000 1.140 304 T CB -1.004 67.864 68.868 0.000 0.000 0.877 304 T HN -0.010 nan 8.240 nan 0.000 0.457 305 A N 1.270 124.126 122.820 0.061 0.000 1.969 305 A HA 0.178 4.500 4.320 0.004 0.000 0.218 305 A C 2.341 180.032 177.584 0.178 0.000 1.169 305 A CA 1.676 53.808 52.037 0.159 0.000 0.635 305 A CB -0.783 18.357 19.000 0.234 0.000 0.810 305 A HN 0.492 nan 8.150 nan 0.000 0.445 306 M N -0.109 119.556 119.600 0.107 0.000 2.117 306 M HA -0.106 4.377 4.480 0.004 0.000 0.262 306 M C 2.043 178.391 176.300 0.081 0.000 1.065 306 M CA 1.668 57.029 55.300 0.102 0.000 1.114 306 M CB -0.398 32.242 32.600 0.065 0.000 1.361 306 M HN 0.375 nan 8.290 nan 0.000 0.408 307 R N -0.631 119.890 120.500 0.035 0.000 2.092 307 R HA -0.145 4.197 4.340 0.004 0.000 0.231 307 R C 2.362 178.636 176.300 -0.043 0.000 1.119 307 R CA 1.597 57.702 56.100 0.007 0.000 0.970 307 R CB -0.322 29.974 30.300 -0.007 0.000 0.864 307 R HN 0.421 nan 8.270 nan 0.000 0.440 308 K N -0.326 120.004 120.400 -0.117 0.000 2.031 308 K HA -0.133 4.190 4.320 0.004 0.000 0.205 308 K C 1.284 177.647 176.600 -0.394 0.000 1.049 308 K CA 1.393 57.493 56.287 -0.312 0.000 0.939 308 K CB 0.078 32.273 32.500 -0.508 0.000 0.717 308 K HN 0.134 nan 8.250 nan 0.000 0.438 309 Y N -0.257 120.064 120.300 0.035 0.000 2.509 309 Y HA 0.211 4.763 4.550 0.004 0.000 0.270 309 Y C 0.631 176.572 175.900 0.067 0.000 1.103 309 Y CA 0.201 58.331 58.100 0.049 0.000 1.278 309 Y CB 0.632 39.130 38.460 0.063 0.000 1.087 309 Y HN -0.091 nan 8.280 nan 0.000 0.542 310 L N 2.785 124.126 121.223 0.196 0.000 2.732 310 L HA 0.324 4.666 4.340 0.004 0.000 0.246 310 L C -2.405 174.540 176.870 0.125 0.000 1.407 310 L CA -1.735 53.211 54.840 0.177 0.000 0.861 310 L CB 0.613 42.797 42.059 0.209 0.000 1.161 310 L HN -0.115 nan 8.230 nan 0.000 0.510 311 P HA 0.003 nan 4.420 nan 0.000 0.269 311 P C -0.051 177.299 177.300 0.084 0.000 1.217 311 P CA -0.046 63.089 63.100 0.059 0.000 0.783 311 P CB 0.369 32.081 31.700 0.021 0.000 0.898 312 T N 1.746 116.348 114.554 0.080 0.000 2.819 312 T HA -0.141 4.212 4.350 0.004 0.000 0.282 312 T C 0.311 175.075 174.700 0.106 0.000 1.013 312 T CA 0.530 62.694 62.100 0.106 0.000 1.159 312 T CB -0.656 68.257 68.868 0.075 0.000 1.007 312 T HN 0.262 nan 8.240 nan 0.000 0.514 313 Y N 3.963 124.271 120.300 0.014 0.000 2.702 313 Y HA 0.034 4.586 4.550 0.003 0.000 0.336 313 Y C 1.229 177.119 175.900 -0.017 0.000 1.235 313 Y CA 0.094 58.175 58.100 -0.031 0.000 1.492 313 Y CB 0.458 38.904 38.460 -0.024 0.000 1.308 313 Y HN 0.520 nan 8.280 nan 0.000 0.589 314 R N 2.017 122.108 120.500 -0.681 0.000 2.207 314 R HA 0.310 4.653 4.340 0.004 0.000 0.180 314 R C -0.380 175.446 176.300 -0.789 0.000 1.445 314 R CA 0.932 56.736 56.100 -0.492 0.000 1.217 314 R CB -0.510 29.616 30.300 -0.289 0.000 1.135 314 R HN 0.715 nan 8.270 nan 0.000 0.481 315 S N -1.076 114.118 115.700 -0.843 0.000 2.611 315 S HA 0.286 4.758 4.470 0.004 0.000 0.268 315 S C -1.220 173.229 174.600 -0.252 0.000 1.156 315 S CA -0.914 56.965 58.200 -0.535 0.000 0.817 315 S CB 1.121 64.199 63.200 -0.204 0.000 1.122 315 S HN 0.207 nan 8.310 nan 0.000 0.466 316 Y N 2.480 122.764 120.300 -0.027 0.000 2.610 316 Y HA 0.475 5.026 4.550 0.002 0.000 0.332 316 Y C -0.051 175.842 175.900 -0.011 0.000 1.201 316 Y CA 0.133 58.271 58.100 0.062 0.000 1.465 316 Y CB 0.439 38.949 38.460 0.082 0.000 1.283 316 Y HN 0.831 nan 8.280 nan 0.000 0.563 317 N N 5.147 123.459 118.700 -0.647 0.000 2.483 317 N HA 0.090 4.832 4.740 0.004 0.000 0.267 317 N C -0.161 174.888 175.510 -0.767 0.000 0.998 317 N CA -0.519 52.200 53.050 -0.552 0.000 0.918 317 N CB 0.759 39.090 38.487 -0.259 0.000 1.215 317 N HN 0.841 nan 8.380 nan 0.000 0.500 318 D N 1.380 121.328 120.400 -0.754 0.000 2.371 318 D HA -0.019 4.624 4.640 0.004 0.000 0.221 318 D C 0.122 176.330 176.300 -0.154 0.000 0.986 318 D CA 0.510 54.256 54.000 -0.423 0.000 0.899 318 D CB 0.167 40.876 40.800 -0.151 0.000 0.902 318 D HN 0.221 nan 8.370 nan 0.000 0.530 319 S N -0.455 115.155 115.700 -0.151 0.000 2.575 319 S HA 0.135 4.607 4.470 0.004 0.000 0.215 319 S C 0.528 175.100 174.600 -0.048 0.000 0.966 319 S CA -0.435 57.723 58.200 -0.070 0.000 0.911 319 S CB 0.572 63.734 63.200 -0.064 0.000 0.780 319 S HN 0.118 nan 8.310 nan 0.000 0.514 320 V N 3.177 123.055 119.914 -0.060 0.000 2.406 320 V HA 0.205 4.327 4.120 0.004 0.000 0.272 320 V C -0.053 176.057 176.094 0.026 0.000 1.043 320 V CA -0.899 61.391 62.300 -0.016 0.000 0.915 320 V CB 1.280 33.089 31.823 -0.025 0.000 0.988 320 V HN 0.186 nan 8.190 nan 0.000 0.466 321 D N 8.253 128.670 120.400 0.028 0.000 2.339 321 D HA 0.181 4.823 4.640 0.004 0.000 0.256 321 D C -1.359 174.950 176.300 0.016 0.000 1.214 321 D CA -1.816 52.204 54.000 0.033 0.000 0.877 321 D CB 1.731 42.546 40.800 0.025 0.000 1.111 321 D HN 0.312 nan 8.370 nan 0.000 0.478 322 P HA 0.091 nan 4.420 nan 0.000 0.262 322 P C 0.123 177.299 177.300 -0.206 0.000 1.304 322 P CA -0.157 62.909 63.100 -0.056 0.000 0.859 322 P CB 0.467 32.206 31.700 0.065 0.000 1.310 323 R N 0.335 120.747 120.500 -0.147 0.000 2.694 323 R HA 0.235 4.577 4.340 0.004 0.000 0.268 323 R C 0.637 176.821 176.300 -0.194 0.000 1.061 323 R CA -0.565 55.434 56.100 -0.168 0.000 1.133 323 R CB 0.419 30.669 30.300 -0.085 0.000 1.020 323 R HN 0.026 nan 8.270 nan 0.000 0.475 324 I N 2.253 122.703 120.570 -0.201 0.000 2.496 324 I HA 0.067 4.240 4.170 0.004 0.000 0.285 324 I C 0.820 176.879 176.117 -0.096 0.000 1.080 324 I CA 0.016 61.183 61.300 -0.222 0.000 1.404 324 I CB 0.648 38.564 38.000 -0.140 0.000 1.403 324 I HN 0.669 nan 8.210 nan 0.000 0.539 325 A N 5.805 128.576 122.820 -0.083 0.000 2.340 325 A HA 0.177 4.500 4.320 0.004 0.000 0.268 325 A C 1.338 178.954 177.584 0.053 0.000 1.100 325 A CA -0.397 51.636 52.037 -0.008 0.000 0.803 325 A CB 0.198 19.187 19.000 -0.019 0.000 1.043 325 A HN 0.786 nan 8.150 nan 0.000 0.488 326 N N 1.037 119.780 118.700 0.072 0.000 2.104 326 N HA -0.163 4.580 4.740 0.004 0.000 0.190 326 N C 1.642 177.217 175.510 0.109 0.000 1.024 326 N CA 1.824 54.950 53.050 0.127 0.000 0.853 326 N CB -0.231 38.341 38.487 0.143 0.000 1.008 326 N HN 0.485 nan 8.380 nan 0.000 0.424 327 V N 0.461 120.374 119.914 -0.001 0.000 2.490 327 V HA -0.192 3.931 4.120 0.004 0.000 0.250 327 V C 2.034 178.054 176.094 -0.123 0.000 1.061 327 V CA 1.551 63.736 62.300 -0.192 0.000 1.064 327 V CB -0.749 30.627 31.823 -0.745 0.000 0.670 327 V HN 0.317 nan 8.190 nan 0.000 0.461 328 F N 1.719 121.566 119.950 -0.172 0.000 2.269 328 F HA -0.181 4.349 4.527 0.005 0.000 0.301 328 F C 2.541 178.334 175.800 -0.012 0.000 1.082 328 F CA 2.112 60.047 58.000 -0.108 0.000 1.360 328 F CB -0.523 38.385 39.000 -0.155 0.000 1.041 328 F HN 0.406 nan 8.300 nan 0.000 0.512 329 T N -2.369 112.239 114.554 0.090 0.000 2.881 329 T HA -0.204 4.149 4.350 0.004 0.000 0.270 329 T C 1.933 176.594 174.700 -0.064 0.000 1.068 329 T CA 1.589 63.712 62.100 0.038 0.000 1.131 329 T CB -0.627 68.313 68.868 0.120 0.000 0.871 329 T HN 0.454 nan 8.240 nan 0.000 0.479 330 N N 0.849 119.503 118.700 -0.076 0.000 2.368 330 N HA 0.148 4.890 4.740 0.004 0.000 0.178 330 N C 2.303 177.806 175.510 -0.012 0.000 1.021 330 N CA 0.863 53.876 53.050 -0.062 0.000 0.875 330 N CB -0.110 38.351 38.487 -0.043 0.000 1.020 330 N HN 0.481 nan 8.380 nan 0.000 0.433 331 A N 0.664 123.437 122.820 -0.079 0.000 1.902 331 A HA -0.139 4.184 4.320 0.004 0.000 0.217 331 A C 1.727 179.317 177.584 0.010 0.000 1.181 331 A CA 0.911 52.924 52.037 -0.040 0.000 0.623 331 A CB -0.930 17.993 19.000 -0.128 0.000 0.818 331 A HN 0.387 nan 8.150 nan 0.000 0.443 332 F N 0.741 120.443 119.950 -0.414 0.000 2.771 332 F HA 0.035 4.565 4.527 0.005 0.000 0.299 332 F C 1.891 177.584 175.800 -0.178 0.000 1.177 332 F CA 0.417 58.229 58.000 -0.314 0.000 1.450 332 F CB -0.151 38.324 39.000 -0.876 0.000 1.114 332 F HN 0.158 nan 8.300 nan 0.000 0.587 333 R N -0.758 119.624 120.500 -0.195 0.000 2.328 333 R HA -0.124 4.218 4.340 0.004 0.000 0.200 333 R C 1.720 177.816 176.300 -0.339 0.000 0.983 333 R CA 0.577 56.367 56.100 -0.516 0.000 1.062 333 R CB -0.738 29.271 30.300 -0.485 0.000 0.956 333 R HN 0.570 nan 8.270 nan 0.000 0.479 334 Y N -0.900 119.339 120.300 -0.103 0.000 2.384 334 Y HA -0.059 4.493 4.550 0.004 0.000 0.289 334 Y C 1.934 177.762 175.900 -0.119 0.000 1.152 334 Y CA 1.024 59.090 58.100 -0.056 0.000 1.258 334 Y CB -0.779 37.576 38.460 -0.175 0.000 0.979 334 Y HN -0.076 nan 8.280 nan 0.000 0.549 335 G N -0.468 107.478 108.800 -1.422 0.000 2.535 335 G HA2 -0.223 3.739 3.960 0.004 0.000 0.218 335 G HA3 -0.223 3.739 3.960 0.004 0.000 0.218 335 G C 1.024 175.707 174.900 -0.361 0.000 1.122 335 G CA 0.834 45.318 45.100 -1.027 0.000 0.769 335 G HN 0.721 nan 8.290 nan 0.000 0.549 336 H N -0.019 118.951 119.070 -0.165 0.000 2.491 336 H HA -0.054 4.504 4.556 0.004 0.000 0.290 336 H C 2.783 178.127 175.328 0.026 0.000 1.050 336 H CA 1.157 57.178 56.048 -0.045 0.000 1.309 336 H CB 0.296 30.046 29.762 -0.020 0.000 1.392 336 H HN 0.479 nan 8.280 nan 0.000 0.554 337 T N -1.064 113.573 114.554 0.137 0.000 3.085 337 T HA 0.004 4.356 4.350 0.004 0.000 0.263 337 T C 1.594 176.319 174.700 0.043 0.000 1.127 337 T CA 0.379 62.539 62.100 0.099 0.000 1.103 337 T CB -0.151 68.751 68.868 0.056 0.000 0.921 337 T HN 0.286 nan 8.240 nan 0.000 0.510 338 L N -0.076 121.147 121.223 -0.000 0.000 2.529 338 L HA 0.439 4.782 4.340 0.004 0.000 0.223 338 L C 0.839 177.734 176.870 0.041 0.000 1.113 338 L CA -0.172 54.674 54.840 0.010 0.000 0.861 338 L CB -0.264 41.776 42.059 -0.031 0.000 1.012 338 L HN 0.239 nan 8.230 nan 0.000 0.461 339 I N 1.067 121.666 120.570 0.048 0.000 2.598 339 I HA -0.025 4.147 4.170 0.004 0.000 0.284 339 I C 0.598 176.753 176.117 0.063 0.000 1.140 339 I CA 0.254 61.590 61.300 0.060 0.000 1.420 339 I CB 0.448 38.481 38.000 0.055 0.000 1.387 339 I HN 0.205 nan 8.210 nan 0.000 0.553 340 Q N 8.533 128.392 119.800 0.098 0.000 2.260 340 Q HA 0.245 4.587 4.340 0.004 0.000 0.238 340 Q C -1.608 174.390 176.000 -0.003 0.000 0.948 340 Q CA -1.493 54.389 55.803 0.131 0.000 0.895 340 Q CB 1.174 30.111 28.738 0.332 0.000 1.218 340 Q HN 0.413 nan 8.270 nan 0.000 0.470 341 P HA 0.081 nan 4.420 nan 0.000 0.249 341 P C -0.591 176.214 177.300 -0.826 0.000 1.229 341 P CA 0.673 63.476 63.100 -0.493 0.000 0.788 341 P CB 0.311 31.650 31.700 -0.601 0.000 1.072 342 F N -0.821 119.000 119.950 -0.214 0.000 2.620 342 F HA 0.532 5.062 4.527 0.004 0.000 0.320 342 F C 0.367 175.847 175.800 -0.533 0.000 1.069 342 F CA -1.443 56.256 58.000 -0.501 0.000 0.953 342 F CB 1.362 39.781 39.000 -0.968 0.000 1.322 342 F HN -0.370 nan 8.300 nan 0.000 0.479 343 M N 2.412 121.835 119.600 -0.295 0.000 2.114 343 M HA 0.560 5.042 4.480 0.004 0.000 0.332 343 M C -2.058 174.079 176.300 -0.271 0.000 1.014 343 M CA -0.354 54.843 55.300 -0.171 0.000 0.956 343 M CB 0.695 33.212 32.600 -0.138 0.000 1.551 343 M HN 0.486 nan 8.290 nan 0.000 0.427 344 F N 3.646 123.615 119.950 0.032 0.000 2.443 344 F HA 0.607 5.136 4.527 0.004 0.000 0.335 344 F C -0.199 175.581 175.800 -0.033 0.000 1.104 344 F CA -0.634 57.364 58.000 -0.004 0.000 1.013 344 F CB 1.345 40.352 39.000 0.013 0.000 1.136 344 F HN 0.483 nan 8.300 nan 0.000 0.470 345 R N 2.642 123.198 120.500 0.093 0.000 2.561 345 R HA 0.711 5.054 4.340 0.004 0.000 0.297 345 R C -1.650 174.635 176.300 -0.026 0.000 0.969 345 R CA -0.735 55.368 56.100 0.005 0.000 0.879 345 R CB 1.685 31.959 30.300 -0.043 0.000 1.178 345 R HN 0.365 nan 8.270 nan 0.000 0.445 346 L N 2.260 123.427 121.223 -0.094 0.000 2.341 346 L HA 0.418 4.761 4.340 0.004 0.000 0.267 346 L C -0.081 176.642 176.870 -0.245 0.000 1.009 346 L CA -0.884 53.852 54.840 -0.172 0.000 0.819 346 L CB 1.506 43.416 42.059 -0.248 0.000 1.323 346 L HN 0.696 nan 8.230 nan 0.000 0.425 347 D N 0.071 120.332 120.400 -0.232 0.000 2.511 347 D HA 0.092 4.734 4.640 0.004 0.000 0.276 347 D C 0.790 176.900 176.300 -0.317 0.000 1.220 347 D CA -0.239 53.632 54.000 -0.215 0.000 1.077 347 D CB 0.172 40.892 40.800 -0.133 0.000 1.126 347 D HN 0.526 nan 8.370 nan 0.000 0.583 348 N N -0.819 117.749 118.700 -0.220 0.000 2.364 348 N HA -0.191 4.552 4.740 0.004 0.000 0.183 348 N C 1.053 176.466 175.510 -0.160 0.000 1.022 348 N CA 0.868 53.801 53.050 -0.196 0.000 0.883 348 N CB -0.173 38.259 38.487 -0.091 0.000 0.965 348 N HN 0.177 nan 8.380 nan 0.000 0.438 349 R N -0.936 119.480 120.500 -0.139 0.000 2.320 349 R HA 0.072 4.414 4.340 0.004 0.000 0.211 349 R C -0.313 175.883 176.300 -0.174 0.000 0.931 349 R CA -0.330 55.722 56.100 -0.080 0.000 1.071 349 R CB -1.081 29.199 30.300 -0.033 0.000 1.025 349 R HN 0.328 nan 8.270 nan 0.000 0.495 350 Y N 0.402 120.433 120.300 -0.448 0.000 3.589 350 Y HA -0.272 4.281 4.550 0.004 0.000 0.218 350 Y C 0.097 175.799 175.900 -0.330 0.000 1.234 350 Y CA 0.517 58.277 58.100 -0.567 0.000 1.576 350 Y CB -1.237 36.426 38.460 -1.327 0.000 1.487 350 Y HN 0.098 nan 8.280 nan 0.000 0.616 351 Q N -0.061 119.662 119.800 -0.128 0.000 2.257 351 Q HA 0.449 4.792 4.340 0.004 0.000 0.262 351 Q C -2.264 173.694 176.000 -0.070 0.000 0.997 351 Q CA -2.392 53.371 55.803 -0.066 0.000 0.873 351 Q CB 1.155 29.865 28.738 -0.047 0.000 1.312 351 Q HN -0.075 nan 8.270 nan 0.000 0.450 352 P HA -0.033 nan 4.420 nan 0.000 0.260 352 P C -0.452 176.820 177.300 -0.046 0.000 1.172 352 P CA 0.595 63.676 63.100 -0.031 0.000 0.760 352 P CB 0.262 31.951 31.700 -0.019 0.000 0.773 353 M N 3.970 123.538 119.600 -0.053 0.000 2.146 353 M HA 0.107 4.590 4.480 0.004 0.000 0.357 353 M C 0.303 176.577 176.300 -0.044 0.000 1.261 353 M CA -0.158 55.108 55.300 -0.057 0.000 1.106 353 M CB 0.485 33.044 32.600 -0.069 0.000 1.612 353 M HN 0.239 nan 8.290 nan 0.000 0.470 354 E N 5.874 126.052 120.200 -0.036 0.000 2.283 354 E HA 0.521 4.873 4.350 0.004 0.000 0.271 354 E C -2.232 174.355 176.600 -0.022 0.000 1.031 354 E CA -1.569 54.815 56.400 -0.028 0.000 0.868 354 E CB 0.066 29.753 29.700 -0.022 0.000 1.094 354 E HN 0.538 nan 8.360 nan 0.000 0.401 355 P HA 0.257 nan 4.420 nan 0.000 0.282 355 P C -0.773 176.513 177.300 -0.023 0.000 1.287 355 P CA -0.502 62.590 63.100 -0.014 0.000 0.792 355 P CB 0.370 32.069 31.700 -0.000 0.000 1.163 356 N N -2.236 116.448 118.700 -0.028 0.000 2.756 356 N HA -0.115 4.627 4.740 0.004 0.000 0.248 356 N C -1.603 173.867 175.510 -0.067 0.000 1.062 356 N CA 0.753 53.777 53.050 -0.043 0.000 0.696 356 N CB -2.596 35.871 38.487 -0.034 0.000 0.946 356 N HN 0.459 nan 8.380 nan 0.000 0.548 357 P HA -0.148 nan 4.420 nan 0.000 0.225 357 P C 0.084 177.326 177.300 -0.097 0.000 1.148 357 P CA 1.244 64.306 63.100 -0.062 0.000 0.779 357 P CB 0.479 32.153 31.700 -0.044 0.000 0.780 358 R N 0.093 120.483 120.500 -0.184 0.000 2.500 358 R HA 0.465 4.808 4.340 0.004 0.000 0.299 358 R C -1.576 174.584 176.300 -0.233 0.000 1.038 358 R CA -0.569 55.310 56.100 -0.369 0.000 0.903 358 R CB 2.112 32.048 30.300 -0.607 0.000 1.177 358 R HN -0.143 nan 8.270 nan 0.000 0.455 359 V N 4.490 124.325 119.914 -0.133 0.000 2.604 359 V HA 0.687 4.809 4.120 0.004 0.000 0.305 359 V C -2.639 173.480 176.094 0.041 0.000 1.043 359 V CA -2.727 59.557 62.300 -0.028 0.000 0.888 359 V CB 2.186 33.965 31.823 -0.074 0.000 0.995 359 V HN 0.580 nan 8.190 nan 0.000 0.429 360 P HA 0.216 nan 4.420 nan 0.000 0.268 360 P C 1.125 178.285 177.300 -0.234 0.000 1.204 360 P CA 0.026 63.075 63.100 -0.084 0.000 0.768 360 P CB 0.607 32.277 31.700 -0.051 0.000 0.842 361 L N 1.911 122.913 121.223 -0.369 0.000 2.129 361 L HA -0.224 4.118 4.340 0.004 0.000 0.212 361 L C 2.017 178.358 176.870 -0.881 0.000 1.087 361 L CA 2.201 56.676 54.840 -0.609 0.000 0.757 361 L CB -0.995 40.723 42.059 -0.569 0.000 0.896 361 L HN 0.461 nan 8.230 nan 0.000 0.434 362 S N -0.969 114.503 115.700 -0.381 0.000 2.547 362 S HA -0.066 4.406 4.470 0.004 0.000 0.235 362 S C 1.677 176.262 174.600 -0.025 0.000 0.980 362 S CA 0.483 58.642 58.200 -0.069 0.000 0.941 362 S CB -0.134 63.112 63.200 0.075 0.000 0.763 362 S HN 0.364 nan 8.310 nan 0.000 0.532 363 R N 0.768 121.191 120.500 -0.129 0.000 2.437 363 R HA 0.297 4.639 4.340 0.004 0.000 0.257 363 R C 1.472 177.738 176.300 -0.056 0.000 0.927 363 R CA 0.653 56.746 56.100 -0.013 0.000 1.078 363 R CB 0.329 30.638 30.300 0.016 0.000 1.161 363 R HN 0.555 nan 8.270 nan 0.000 0.529 364 V N -3.350 116.413 119.914 -0.251 0.000 3.604 364 V HA 0.372 4.495 4.120 0.004 0.000 0.277 364 V C 0.414 176.404 176.094 -0.173 0.000 1.399 364 V CA -0.249 61.908 62.300 -0.238 0.000 1.034 364 V CB -0.323 31.320 31.823 -0.300 0.000 0.824 364 V HN -0.206 nan 8.190 nan 0.000 0.439 365 F N 1.738 121.707 119.950 0.033 0.000 2.578 365 F HA 0.506 5.036 4.527 0.004 0.000 0.376 365 F C 0.900 176.696 175.800 -0.007 0.000 1.085 365 F CA -0.361 57.613 58.000 -0.042 0.000 1.260 365 F CB -0.712 38.405 39.000 0.195 0.000 1.095 365 F HN 0.112 nan 8.300 nan 0.000 0.573 366 F N -0.173 119.884 119.950 0.179 0.000 3.048 366 F HA -0.303 4.226 4.527 0.004 0.000 0.287 366 F C 1.133 176.980 175.800 0.077 0.000 0.796 366 F CA 0.324 58.363 58.000 0.065 0.000 1.111 366 F CB -1.894 37.094 39.000 -0.020 0.000 1.320 366 F HN 0.524 nan 8.300 nan 0.000 0.430 367 A N 0.466 123.384 122.820 0.163 0.000 3.091 367 A HA 0.475 4.797 4.320 0.004 0.000 0.264 367 A C 1.543 179.087 177.584 -0.067 0.000 1.673 367 A CA 0.360 52.449 52.037 0.086 0.000 1.362 367 A CB -0.517 18.438 19.000 -0.075 0.000 1.137 367 A HN 0.527 nan 8.150 nan 0.000 0.617 368 S N 0.936 116.680 115.700 0.073 0.000 2.442 368 S HA -0.193 4.280 4.470 0.004 0.000 0.236 368 S C 1.717 176.327 174.600 0.017 0.000 1.007 368 S CA 1.052 59.293 58.200 0.069 0.000 0.965 368 S CB -0.713 62.405 63.200 -0.137 0.000 0.773 368 S HN 0.987 nan 8.310 nan 0.000 0.504 369 W N 2.608 123.874 121.300 -0.057 0.000 2.392 369 W HA -0.028 4.634 4.660 0.004 0.000 0.279 369 W C 1.646 178.143 176.519 -0.037 0.000 1.225 369 W CA 0.711 58.006 57.345 -0.083 0.000 1.233 369 W CB -0.810 28.597 29.460 -0.089 0.000 1.122 369 W HN 0.312 nan 8.180 nan 0.000 0.561 370 R N 0.855 120.766 120.500 -0.982 0.000 2.115 370 R HA -0.065 4.277 4.340 0.004 0.000 0.230 370 R C 2.361 178.459 176.300 -0.336 0.000 1.111 370 R CA 1.544 57.107 56.100 -0.896 0.000 0.976 370 R CB -0.654 29.113 30.300 -0.889 0.000 0.870 370 R HN 0.117 nan 8.270 nan 0.000 0.445 371 V N 0.570 120.389 119.914 -0.158 0.000 2.270 371 V HA -0.189 3.933 4.120 0.004 0.000 0.245 371 V C 2.335 178.431 176.094 0.004 0.000 1.043 371 V CA 1.531 63.818 62.300 -0.022 0.000 1.014 371 V CB -0.239 31.662 31.823 0.131 0.000 0.645 371 V HN 0.081 nan 8.190 nan 0.000 0.447 372 V N 0.015 119.944 119.914 0.026 0.000 2.283 372 V HA -0.159 3.963 4.120 0.004 0.000 0.243 372 V C 2.018 178.071 176.094 -0.069 0.000 1.039 372 V CA 1.902 64.161 62.300 -0.069 0.000 1.016 372 V CB -0.483 31.171 31.823 -0.281 0.000 0.650 372 V HN 0.450 nan 8.190 nan 0.000 0.449 373 L N -0.636 120.582 121.223 -0.009 0.000 2.567 373 L HA 0.205 4.547 4.340 0.004 0.000 0.225 373 L C 1.288 178.189 176.870 0.051 0.000 1.119 373 L CA 0.516 55.393 54.840 0.062 0.000 0.871 373 L CB -0.186 41.979 42.059 0.176 0.000 1.036 373 L HN 0.329 nan 8.230 nan 0.000 0.459 374 E N 0.686 120.868 120.200 -0.031 0.000 2.609 374 E HA 0.263 4.615 4.350 0.004 0.000 0.208 374 E C 0.898 177.464 176.600 -0.055 0.000 1.013 374 E CA 0.314 56.682 56.400 -0.053 0.000 1.093 374 E CB 0.772 30.378 29.700 -0.157 0.000 1.129 374 E HN 0.425 nan 8.360 nan 0.000 0.450 375 G N 0.462 109.244 108.800 -0.030 0.000 2.192 375 G HA2 -0.164 3.798 3.960 0.004 0.000 0.193 375 G HA3 -0.164 3.798 3.960 0.004 0.000 0.193 375 G C 0.629 175.508 174.900 -0.034 0.000 0.999 375 G CA -0.249 44.832 45.100 -0.032 0.000 0.659 375 G HN 0.763 nan 8.290 nan 0.000 0.503 376 G N -0.375 108.405 108.800 -0.033 0.000 2.681 376 G HA2 0.041 4.003 3.960 0.004 0.000 0.220 376 G HA3 0.041 4.003 3.960 0.004 0.000 0.220 376 G C 0.954 175.825 174.900 -0.049 0.000 1.353 376 G CA 0.616 45.697 45.100 -0.031 0.000 0.872 376 G HN 1.745 nan 8.290 nan 0.000 0.557 377 I N -2.770 117.771 120.570 -0.050 0.000 3.226 377 I HA 0.234 4.406 4.170 0.004 0.000 0.277 377 I C 1.622 177.710 176.117 -0.050 0.000 1.243 377 I CA 1.530 62.798 61.300 -0.053 0.000 1.459 377 I CB -0.154 37.811 38.000 -0.058 0.000 1.093 377 I HN 0.297 nan 8.210 nan 0.000 0.453 378 D N 2.743 123.111 120.400 -0.053 0.000 2.097 378 D HA -0.090 4.552 4.640 0.004 0.000 0.195 378 D C -0.294 175.951 176.300 -0.093 0.000 0.989 378 D CA 1.573 55.533 54.000 -0.066 0.000 0.827 378 D CB -1.789 38.969 40.800 -0.070 0.000 0.966 378 D HN 0.333 nan 8.370 nan 0.000 0.456 379 P HA -0.095 nan 4.420 nan 0.000 0.216 379 P C 1.588 178.843 177.300 -0.075 0.000 1.150 379 P CA 0.909 63.943 63.100 -0.110 0.000 0.843 379 P CB 0.026 31.671 31.700 -0.091 0.000 0.787 380 I N -1.671 118.869 120.570 -0.051 0.000 2.233 380 I HA -0.188 3.984 4.170 0.004 0.000 0.243 380 I C 2.240 178.360 176.117 0.005 0.000 1.093 380 I CA 1.258 62.548 61.300 -0.017 0.000 1.380 380 I CB -0.612 37.371 38.000 -0.029 0.000 1.067 380 I HN -0.107 nan 8.210 nan 0.000 0.413 381 L N 0.179 121.398 121.223 -0.007 0.000 2.201 381 L HA -0.133 4.210 4.340 0.004 0.000 0.212 381 L C 2.738 179.639 176.870 0.052 0.000 1.105 381 L CA 1.078 55.932 54.840 0.023 0.000 0.775 381 L CB -0.450 41.616 42.059 0.011 0.000 0.913 381 L HN 0.173 nan 8.230 nan 0.000 0.440 382 R N -0.250 120.238 120.500 -0.019 0.000 2.075 382 R HA -0.083 4.259 4.340 0.004 0.000 0.232 382 R C 2.389 178.727 176.300 0.064 0.000 1.126 382 R CA 1.231 57.297 56.100 -0.058 0.000 0.963 382 R CB -0.670 29.365 30.300 -0.442 0.000 0.858 382 R HN 0.394 nan 8.270 nan 0.000 0.435 383 G N 1.223 110.045 108.800 0.037 0.000 2.440 383 G HA2 -0.239 3.723 3.960 0.004 0.000 0.218 383 G HA3 -0.239 3.723 3.960 0.004 0.000 0.218 383 G C 1.427 176.405 174.900 0.129 0.000 1.154 383 G CA 0.573 45.737 45.100 0.106 0.000 0.767 383 G HN 0.140 nan 8.290 nan 0.000 0.552 384 L N -0.432 120.870 121.223 0.131 0.000 2.141 384 L HA 0.047 4.389 4.340 0.004 0.000 0.209 384 L C 3.023 179.985 176.870 0.154 0.000 1.094 384 L CA 0.787 55.709 54.840 0.136 0.000 0.763 384 L CB -0.244 41.887 42.059 0.119 0.000 0.908 384 L HN 0.240 nan 8.230 nan 0.000 0.437 385 M N -0.965 118.761 119.600 0.209 0.000 2.287 385 M HA -0.010 4.472 4.480 0.004 0.000 0.266 385 M C 1.833 178.366 176.300 0.388 0.000 1.079 385 M CA 1.270 56.730 55.300 0.267 0.000 1.146 385 M CB -0.132 32.687 32.600 0.364 0.000 1.374 385 M HN 0.212 nan 8.290 nan 0.000 0.435 386 A N -0.112 122.945 122.820 0.396 0.000 2.460 386 A HA 0.238 4.561 4.320 0.004 0.000 0.258 386 A C 0.182 177.817 177.584 0.086 0.000 1.300 386 A CA 0.010 52.223 52.037 0.293 0.000 0.913 386 A CB -0.250 18.863 19.000 0.188 0.000 1.031 386 A HN 0.247 nan 8.150 nan 0.000 0.512 387 T N 2.670 117.231 114.554 0.012 0.000 2.824 387 T HA 0.530 4.882 4.350 0.004 0.000 0.282 387 T C -2.867 171.790 174.700 -0.072 0.000 0.993 387 T CA -1.068 60.929 62.100 -0.172 0.000 0.967 387 T CB 2.113 70.726 68.868 -0.424 0.000 0.960 387 T HN 0.180 nan 8.240 nan 0.000 0.441 388 P HA 0.473 nan 4.420 nan 0.000 0.277 388 P C -0.572 176.739 177.300 0.018 0.000 1.240 388 P CA -0.506 62.593 63.100 -0.001 0.000 0.798 388 P CB 0.686 32.387 31.700 0.002 0.000 0.979 389 A N 2.283 125.135 122.820 0.054 0.000 2.280 389 A HA 0.280 4.602 4.320 0.004 0.000 0.268 389 A C 0.422 178.043 177.584 0.062 0.000 1.111 389 A CA -0.435 51.643 52.037 0.070 0.000 0.814 389 A CB 0.008 19.053 19.000 0.075 0.000 1.093 389 A HN 0.627 nan 8.150 nan 0.000 0.498 390 K N -0.038 120.402 120.400 0.068 0.000 2.174 390 K HA 0.440 4.763 4.320 0.004 0.000 0.275 390 K C -1.046 175.583 176.600 0.049 0.000 1.015 390 K CA -0.508 55.816 56.287 0.062 0.000 0.933 390 K CB 0.608 33.147 32.500 0.065 0.000 1.025 390 K HN 0.477 nan 8.250 nan 0.000 0.463 391 L N 3.639 124.887 121.223 0.042 0.000 2.312 391 L HA 0.254 4.597 4.340 0.004 0.000 0.281 391 L C -0.564 176.323 176.870 0.029 0.000 1.070 391 L CA -0.119 54.741 54.840 0.034 0.000 0.805 391 L CB 0.949 43.025 42.059 0.027 0.000 1.174 391 L HN 0.723 nan 8.230 nan 0.000 0.434 392 N N 4.527 123.242 118.700 0.025 0.000 2.411 392 N HA 0.298 5.041 4.740 0.004 0.000 0.259 392 N C -0.945 174.566 175.510 0.001 0.000 1.103 392 N CA 0.048 53.106 53.050 0.014 0.000 0.954 392 N CB 0.377 38.871 38.487 0.013 0.000 1.085 392 N HN 0.589 nan 8.380 nan 0.000 0.485 393 R N 2.226 122.725 120.500 -0.003 0.000 2.832 393 R HA 0.236 4.578 4.340 0.004 0.000 0.271 393 R C 0.813 177.101 176.300 -0.020 0.000 0.996 393 R CA -0.715 55.380 56.100 -0.007 0.000 0.977 393 R CB 1.316 31.618 30.300 0.002 0.000 1.168 393 R HN 0.586 nan 8.270 nan 0.000 0.482 394 Q N 0.902 120.687 119.800 -0.025 0.000 2.439 394 Q HA -0.139 4.203 4.340 0.004 0.000 0.211 394 Q C 0.618 176.603 176.000 -0.024 0.000 0.978 394 Q CA 1.183 56.966 55.803 -0.035 0.000 0.897 394 Q CB 0.074 28.792 28.738 -0.032 0.000 0.956 394 Q HN 0.470 nan 8.270 nan 0.000 0.483 395 N N -1.060 117.633 118.700 -0.012 0.000 2.200 395 N HA 0.002 4.744 4.740 0.004 0.000 0.224 395 N C -0.491 175.021 175.510 0.003 0.000 1.179 395 N CA 0.015 53.063 53.050 -0.004 0.000 0.877 395 N CB 0.673 39.160 38.487 -0.000 0.000 1.072 395 N HN 0.087 nan 8.380 nan 0.000 0.519 396 Q N 0.661 120.463 119.800 0.004 0.000 3.394 396 Q HA 0.402 4.744 4.340 0.004 0.000 0.285 396 Q C 0.369 176.379 176.000 0.016 0.000 0.866 396 Q CA -0.131 55.680 55.803 0.014 0.000 0.844 396 Q CB 0.945 29.694 28.738 0.017 0.000 1.472 396 Q HN 0.138 nan 8.270 nan 0.000 0.401 397 I N 0.092 120.673 120.570 0.018 0.000 2.235 397 I HA 0.063 4.235 4.170 0.004 0.000 0.241 397 I C 0.848 177.013 176.117 0.080 0.000 1.085 397 I CA 0.686 62.000 61.300 0.024 0.000 1.378 397 I CB 0.350 38.351 38.000 0.002 0.000 1.076 397 I HN 0.320 nan 8.210 nan 0.000 0.415 398 A N 0.207 123.085 122.820 0.097 0.000 2.547 398 A HA 0.560 4.883 4.320 0.004 0.000 0.297 398 A C -0.622 176.992 177.584 0.051 0.000 1.056 398 A CA -0.618 51.481 52.037 0.104 0.000 0.688 398 A CB 1.094 20.202 19.000 0.179 0.000 1.282 398 A HN 0.014 nan 8.150 nan 0.000 0.400 399 V N 0.014 119.942 119.914 0.024 0.000 2.924 399 V HA 0.302 4.425 4.120 0.004 0.000 0.305 399 V C 0.628 176.707 176.094 -0.025 0.000 1.073 399 V CA 0.282 62.577 62.300 -0.009 0.000 1.098 399 V CB 0.653 32.454 31.823 -0.037 0.000 1.000 399 V HN 0.777 nan 8.190 nan 0.000 0.484 400 D N 1.113 121.494 120.400 -0.033 0.000 2.351 400 D HA -0.072 4.571 4.640 0.004 0.000 0.216 400 D C 1.895 178.170 176.300 -0.042 0.000 0.968 400 D CA 0.895 54.874 54.000 -0.035 0.000 0.899 400 D CB 0.104 40.886 40.800 -0.029 0.000 0.907 400 D HN 0.734 nan 8.370 nan 0.000 0.514 401 E N -0.048 120.118 120.200 -0.056 0.000 2.150 401 E HA -0.099 4.253 4.350 0.004 0.000 0.193 401 E C 2.189 178.808 176.600 0.032 0.000 0.985 401 E CA 0.563 56.943 56.400 -0.033 0.000 0.814 401 E CB 0.096 29.735 29.700 -0.101 0.000 0.752 401 E HN 0.571 nan 8.360 nan 0.000 0.466 402 I N -3.335 117.218 120.570 -0.028 0.000 4.035 402 I HA 0.214 4.387 4.170 0.004 0.000 0.321 402 I C 2.255 178.274 176.117 -0.164 0.000 1.289 402 I CA 0.001 61.230 61.300 -0.119 0.000 1.236 402 I CB 0.142 38.051 38.000 -0.152 0.000 1.076 402 I HN -0.190 nan 8.210 nan 0.000 0.418 403 R N 0.903 121.344 120.500 -0.098 0.000 2.173 403 R HA 0.080 4.423 4.340 0.004 0.000 0.208 403 R C 1.476 177.730 176.300 -0.076 0.000 1.035 403 R CA 0.866 56.914 56.100 -0.086 0.000 1.004 403 R CB 0.359 30.635 30.300 -0.040 0.000 0.917 403 R HN 0.386 nan 8.270 nan 0.000 0.462 404 E N -0.782 119.382 120.200 -0.060 0.000 2.399 404 E HA 0.087 4.440 4.350 0.004 0.000 0.206 404 E C 0.821 177.403 176.600 -0.029 0.000 0.812 404 E CA 0.246 56.621 56.400 -0.042 0.000 1.138 404 E CB 0.625 30.309 29.700 -0.025 0.000 1.140 404 E HN 0.143 nan 8.360 nan 0.000 0.536 405 R N 0.935 121.427 120.500 -0.013 0.000 2.586 405 R HA 0.248 4.590 4.340 0.004 0.000 0.336 405 R C 0.150 176.488 176.300 0.064 0.000 1.060 405 R CA -0.330 55.794 56.100 0.040 0.000 1.079 405 R CB 0.315 30.656 30.300 0.068 0.000 1.317 405 R HN -0.084 nan 8.270 nan 0.000 0.568 406 L N 1.720 122.865 121.223 -0.130 0.000 2.534 406 L HA 0.006 4.349 4.340 0.004 0.000 0.271 406 L C -0.200 176.474 176.870 -0.326 0.000 1.178 406 L CA 0.695 55.236 54.840 -0.497 0.000 0.907 406 L CB -0.238 41.349 42.059 -0.787 0.000 1.164 406 L HN 0.289 nan 8.230 nan 0.000 0.482 407 F N 2.513 122.338 119.950 -0.210 0.000 3.084 407 F HA -0.304 4.225 4.527 0.004 0.000 0.286 407 F C 1.706 177.565 175.800 0.098 0.000 0.855 407 F CA 1.203 59.221 58.000 0.030 0.000 1.091 407 F CB -2.257 36.741 39.000 -0.004 0.000 1.177 407 F HN 0.785 nan 8.300 nan 0.000 0.542 408 E N 0.475 120.845 120.200 0.283 0.000 2.097 408 E HA -0.259 4.093 4.350 0.004 0.000 0.196 408 E C 1.808 178.507 176.600 0.164 0.000 1.000 408 E CA 1.984 58.492 56.400 0.180 0.000 0.804 408 E CB -0.106 29.686 29.700 0.154 0.000 0.740 408 E HN 0.725 nan 8.360 nan 0.000 0.454 409 Q N -0.261 119.664 119.800 0.207 0.000 2.291 409 Q HA -0.100 4.243 4.340 0.004 0.000 0.205 409 Q C 2.048 178.113 176.000 0.107 0.000 0.970 409 Q CA 1.541 57.435 55.803 0.152 0.000 0.876 409 Q CB 0.434 29.280 28.738 0.179 0.000 0.935 409 Q HN 0.440 nan 8.270 nan 0.000 0.455 410 V N -4.398 115.587 119.914 0.120 0.000 3.477 410 V HA 0.281 4.404 4.120 0.004 0.000 0.297 410 V C 0.495 176.598 176.094 0.015 0.000 1.433 410 V CA -0.187 62.125 62.300 0.022 0.000 1.052 410 V CB 0.336 32.117 31.823 -0.070 0.000 0.895 410 V HN 0.008 nan 8.190 nan 0.000 0.438 411 M N 1.128 120.771 119.600 0.073 0.000 2.821 411 M HA 0.515 4.997 4.480 0.004 0.000 0.304 411 M C 1.413 177.742 176.300 0.050 0.000 1.233 411 M CA -0.514 54.824 55.300 0.064 0.000 0.851 411 M CB 2.024 34.691 32.600 0.112 0.000 1.723 411 M HN 0.218 nan 8.290 nan 0.000 0.493 412 R N 0.143 120.667 120.500 0.040 0.000 2.189 412 R HA 0.267 4.609 4.340 0.004 0.000 0.218 412 R C 0.487 176.805 176.300 0.030 0.000 1.074 412 R CA 0.939 57.056 56.100 0.028 0.000 0.991 412 R CB 0.253 30.566 30.300 0.021 0.000 0.883 412 R HN 0.607 nan 8.270 nan 0.000 0.457 413 I N -0.138 120.455 120.570 0.038 0.000 2.913 413 I HA 0.418 4.590 4.170 0.004 0.000 0.302 413 I C -0.819 175.321 176.117 0.039 0.000 1.246 413 I CA -1.225 60.093 61.300 0.030 0.000 1.010 413 I CB 2.276 40.286 38.000 0.017 0.000 1.259 413 I HN 0.152 nan 8.210 nan 0.000 0.434 414 G N 5.674 114.491 108.800 0.029 0.000 2.442 414 G HA2 0.456 4.418 3.960 0.004 0.000 0.249 414 G HA3 0.456 4.418 3.960 0.004 0.000 0.249 414 G C -0.485 174.401 174.900 -0.023 0.000 1.263 414 G CA -0.448 44.663 45.100 0.019 0.000 0.846 414 G HN 0.533 nan 8.290 nan 0.000 0.555 415 L N 0.730 121.909 121.223 -0.072 0.000 2.448 415 L HA 0.415 4.757 4.340 0.004 0.000 0.258 415 L C -0.104 176.675 176.870 -0.151 0.000 1.104 415 L CA -0.887 53.888 54.840 -0.108 0.000 0.800 415 L CB 1.168 43.136 42.059 -0.152 0.000 1.241 415 L HN 0.378 nan 8.230 nan 0.000 0.472 416 D N 0.654 120.967 120.400 -0.146 0.000 2.454 416 D HA 0.157 4.799 4.640 0.004 0.000 0.247 416 D C 0.320 176.497 176.300 -0.205 0.000 1.129 416 D CA -0.497 53.412 54.000 -0.152 0.000 0.877 416 D CB 1.564 42.302 40.800 -0.104 0.000 1.082 416 D HN 0.309 nan 8.370 nan 0.000 0.537 417 L N 6.277 127.326 121.223 -0.291 0.000 2.046 417 L HA 0.109 4.451 4.340 0.004 0.000 0.208 417 L C -1.102 175.533 176.870 -0.391 0.000 1.077 417 L CA 1.796 56.407 54.840 -0.381 0.000 0.747 417 L CB -1.016 40.718 42.059 -0.542 0.000 0.896 417 L HN 0.309 nan 8.230 nan 0.000 0.432 418 P HA -0.183 nan 4.420 nan 0.000 0.215 418 P C 1.580 178.711 177.300 -0.281 0.000 1.157 418 P CA 2.183 65.028 63.100 -0.425 0.000 0.874 418 P CB -0.173 31.501 31.700 -0.044 0.000 0.790 419 A N -0.868 121.857 122.820 -0.158 0.000 1.902 419 A HA -0.158 4.165 4.320 0.004 0.000 0.217 419 A C 2.199 179.697 177.584 -0.143 0.000 1.181 419 A CA 1.391 53.357 52.037 -0.119 0.000 0.623 419 A CB -1.671 17.265 19.000 -0.107 0.000 0.818 419 A HN 0.107 nan 8.150 nan 0.000 0.443 420 L N -0.337 120.804 121.223 -0.137 0.000 2.083 420 L HA -0.237 4.106 4.340 0.004 0.000 0.209 420 L C 2.279 179.124 176.870 -0.041 0.000 1.083 420 L CA 1.650 56.478 54.840 -0.020 0.000 0.752 420 L CB -0.674 41.371 42.059 -0.022 0.000 0.899 420 L HN 0.515 nan 8.230 nan 0.000 0.433 421 N N -0.400 118.168 118.700 -0.221 0.000 2.120 421 N HA -0.170 4.572 4.740 0.004 0.000 0.188 421 N C 1.938 177.378 175.510 -0.117 0.000 1.024 421 N CA 1.141 54.026 53.050 -0.275 0.000 0.852 421 N CB -0.108 37.935 38.487 -0.740 0.000 1.003 421 N HN 0.314 nan 8.380 nan 0.000 0.424 422 M N 0.204 119.761 119.600 -0.071 0.000 2.156 422 M HA -0.146 4.336 4.480 0.004 0.000 0.264 422 M C 2.325 178.620 176.300 -0.007 0.000 1.067 422 M CA 1.292 56.614 55.300 0.036 0.000 1.131 422 M CB -0.115 32.536 32.600 0.086 0.000 1.368 422 M HN 0.073 nan 8.290 nan 0.000 0.416 423 Q N 0.584 120.306 119.800 -0.130 0.000 2.124 423 Q HA -0.189 4.154 4.340 0.004 0.000 0.202 423 Q C 1.972 177.922 176.000 -0.083 0.000 0.977 423 Q CA 1.697 57.307 55.803 -0.321 0.000 0.850 423 Q CB -0.094 28.142 28.738 -0.835 0.000 0.901 423 Q HN 0.167 nan 8.270 nan 0.000 0.429 424 R N -0.169 120.403 120.500 0.120 0.000 2.096 424 R HA -0.077 4.266 4.340 0.004 0.000 0.235 424 R C 2.146 178.484 176.300 0.064 0.000 1.127 424 R CA 1.834 58.081 56.100 0.246 0.000 0.968 424 R CB -0.585 29.767 30.300 0.087 0.000 0.861 424 R HN 0.444 nan 8.270 nan 0.000 0.440 425 S N -0.499 115.231 115.700 0.049 0.000 2.423 425 S HA -0.086 4.386 4.470 0.004 0.000 0.231 425 S C 1.921 176.628 174.600 0.178 0.000 1.014 425 S CA 0.779 59.033 58.200 0.090 0.000 0.965 425 S CB -0.216 63.050 63.200 0.109 0.000 0.785 425 S HN 0.338 nan 8.310 nan 0.000 0.495 426 R N 1.164 121.778 120.500 0.190 0.000 2.075 426 R HA 0.023 4.366 4.340 0.004 0.000 0.226 426 R C 2.164 178.621 176.300 0.261 0.000 1.114 426 R CA 1.288 57.523 56.100 0.223 0.000 0.972 426 R CB -0.477 29.972 30.300 0.249 0.000 0.869 426 R HN 0.464 nan 8.270 nan 0.000 0.437 427 D N 0.330 120.945 120.400 0.359 0.000 2.123 427 D HA -0.181 4.461 4.640 0.004 0.000 0.196 427 D C 1.256 177.776 176.300 0.368 0.000 0.992 427 D CA 1.397 55.637 54.000 0.399 0.000 0.833 427 D CB -0.053 41.133 40.800 0.643 0.000 0.954 427 D HN 0.394 nan 8.370 nan 0.000 0.455 428 H N -1.267 117.911 119.070 0.179 0.000 2.543 428 H HA 0.220 4.778 4.556 0.004 0.000 0.269 428 H C 1.029 176.429 175.328 0.119 0.000 1.005 428 H CA 0.089 56.218 56.048 0.136 0.000 1.146 428 H CB 0.180 30.023 29.762 0.134 0.000 1.353 428 H HN 0.280 nan 8.280 nan 0.000 0.595 429 G N 1.744 110.678 108.800 0.223 0.000 2.305 429 G HA2 -0.295 3.667 3.960 0.004 0.000 0.287 429 G HA3 -0.295 3.667 3.960 0.004 0.000 0.287 429 G C 0.118 175.124 174.900 0.177 0.000 1.036 429 G CA 0.006 45.201 45.100 0.157 0.000 0.887 429 G HN 0.291 nan 8.290 nan 0.000 0.505 430 L N 0.205 121.563 121.223 0.226 0.000 2.380 430 L HA 0.317 4.659 4.340 0.004 0.000 0.273 430 L C -1.098 175.929 176.870 0.263 0.000 1.138 430 L CA -1.920 53.094 54.840 0.290 0.000 0.832 430 L CB 0.334 42.579 42.059 0.310 0.000 1.124 430 L HN -0.008 nan 8.230 nan 0.000 0.454 431 P HA 0.011 nan 4.420 nan 0.000 0.269 431 P C 0.146 177.569 177.300 0.206 0.000 1.211 431 P CA -0.141 62.997 63.100 0.063 0.000 0.781 431 P CB 0.429 31.957 31.700 -0.287 0.000 0.877 432 G N -0.323 108.546 108.800 0.115 0.000 2.563 432 G HA2 0.022 3.984 3.960 0.004 0.000 0.283 432 G HA3 0.022 3.984 3.960 0.004 0.000 0.283 432 G C 0.342 175.390 174.900 0.246 0.000 1.309 432 G CA -0.254 44.946 45.100 0.168 0.000 1.022 432 G HN 0.471 nan 8.290 nan 0.000 0.501 433 Y N 0.438 120.790 120.300 0.086 0.000 2.040 433 Y HA -0.278 4.274 4.550 0.004 0.000 0.275 433 Y C 2.763 178.724 175.900 0.102 0.000 1.171 433 Y CA 2.777 60.939 58.100 0.103 0.000 1.123 433 Y CB -0.265 38.190 38.460 -0.010 0.000 0.963 433 Y HN 0.430 nan 8.280 nan 0.000 0.493 434 N N 0.103 118.786 118.700 -0.028 0.000 2.223 434 N HA -0.154 4.588 4.740 0.004 0.000 0.185 434 N C 1.907 177.338 175.510 -0.132 0.000 1.016 434 N CA 1.359 54.329 53.050 -0.134 0.000 0.863 434 N CB -0.754 37.721 38.487 -0.021 0.000 0.983 434 N HN 0.550 nan 8.380 nan 0.000 0.429 435 A N -0.412 122.317 122.820 -0.151 0.000 1.902 435 A HA -0.108 4.214 4.320 0.004 0.000 0.217 435 A C 2.035 179.411 177.584 -0.346 0.000 1.181 435 A CA 1.024 52.892 52.037 -0.282 0.000 0.623 435 A CB -1.008 17.732 19.000 -0.434 0.000 0.818 435 A HN 0.442 nan 8.150 nan 0.000 0.443 436 W N -0.401 120.881 121.300 -0.031 0.000 2.436 436 W HA -0.019 4.643 4.660 0.003 0.000 0.284 436 W C 2.557 179.085 176.519 0.014 0.000 1.225 436 W CA 0.587 57.936 57.345 0.008 0.000 1.271 436 W CB 0.026 29.470 29.460 -0.028 0.000 1.114 436 W HN 0.167 nan 8.180 nan 0.000 0.559 437 R N 0.309 120.817 120.500 0.012 0.000 2.075 437 R HA -0.086 4.257 4.340 0.004 0.000 0.232 437 R C 2.038 178.343 176.300 0.008 0.000 1.126 437 R CA 1.209 57.267 56.100 -0.071 0.000 0.963 437 R CB -0.868 29.272 30.300 -0.267 0.000 0.858 437 R HN 0.269 nan 8.270 nan 0.000 0.435 438 R N 0.161 120.655 120.500 -0.010 0.000 2.081 438 R HA -0.153 4.190 4.340 0.004 0.000 0.235 438 R C 2.223 178.551 176.300 0.047 0.000 1.131 438 R CA 1.461 57.559 56.100 -0.003 0.000 0.960 438 R CB -0.409 29.870 30.300 -0.035 0.000 0.856 438 R HN 0.142 nan 8.270 nan 0.000 0.436 439 F N 0.703 120.626 119.950 -0.045 0.000 2.095 439 F HA -0.246 4.283 4.527 0.003 0.000 0.298 439 F C 1.840 177.686 175.800 0.076 0.000 1.104 439 F CA 1.530 59.535 58.000 0.009 0.000 1.232 439 F CB -0.436 38.594 39.000 0.050 0.000 0.987 439 F HN 0.046 nan 8.300 nan 0.000 0.475 440 c N 1.167 119.824 118.600 0.095 0.000 2.539 440 c HA 0.323 4.895 4.570 0.004 0.000 0.271 440 c C 1.909 175.991 174.090 -0.014 0.000 1.412 440 c CA 0.736 57.075 56.329 0.015 0.000 1.729 440 c CB -1.559 41.050 42.510 0.165 0.000 1.739 440 c HN 0.933 nan 8.230 nan 0.000 0.570 441 G N 0.600 109.380 108.800 -0.033 0.000 2.147 441 G HA2 -0.237 3.725 3.960 0.004 0.000 0.244 441 G HA3 -0.237 3.725 3.960 0.004 0.000 0.244 441 G C -0.145 174.752 174.900 -0.005 0.000 1.005 441 G CA -0.064 45.019 45.100 -0.028 0.000 0.713 441 G HN 0.540 nan 8.290 nan 0.000 0.515 442 L N 0.161 121.386 121.223 0.003 0.000 2.322 442 L HA 0.494 4.837 4.340 0.004 0.000 0.279 442 L C -1.947 174.914 176.870 -0.016 0.000 1.036 442 L CA -2.546 52.294 54.840 0.001 0.000 0.807 442 L CB 1.610 43.674 42.059 0.007 0.000 1.226 442 L HN -0.158 nan 8.230 nan 0.000 0.433 443 P HA 0.036 nan 4.420 nan 0.000 0.266 443 P C -1.377 175.913 177.300 -0.016 0.000 1.195 443 P CA -0.137 62.959 63.100 -0.006 0.000 0.768 443 P CB 0.394 32.098 31.700 0.007 0.000 0.838 444 Q N 4.400 124.191 119.800 -0.016 0.000 2.398 444 Q HA 0.307 4.649 4.340 0.004 0.000 0.251 444 Q C -2.061 173.954 176.000 0.025 0.000 0.999 444 Q CA -1.869 53.923 55.803 -0.018 0.000 0.874 444 Q CB 0.412 29.132 28.738 -0.030 0.000 1.215 444 Q HN 0.364 nan 8.270 nan 0.000 0.470 445 P HA -0.037 nan 4.420 nan 0.000 0.266 445 P C -0.365 176.978 177.300 0.071 0.000 1.215 445 P CA 0.084 63.230 63.100 0.077 0.000 0.763 445 P CB 1.306 33.074 31.700 0.112 0.000 0.806 446 E N 1.213 121.442 120.200 0.049 0.000 2.251 446 E HA 0.023 4.375 4.350 0.004 0.000 0.194 446 E C 1.077 177.702 176.600 0.043 0.000 0.964 446 E CA 0.985 57.411 56.400 0.043 0.000 0.868 446 E CB -0.027 29.691 29.700 0.030 0.000 0.828 446 E HN 0.590 nan 8.360 nan 0.000 0.481 447 T N -2.351 112.227 114.554 0.039 0.000 2.949 447 T HA 0.327 4.679 4.350 0.004 0.000 0.287 447 T C 1.207 175.929 174.700 0.036 0.000 1.034 447 T CA -0.502 61.619 62.100 0.035 0.000 1.018 447 T CB 1.941 70.826 68.868 0.027 0.000 1.135 447 T HN -0.185 nan 8.240 nan 0.000 0.532 448 V N 1.491 121.424 119.914 0.031 0.000 2.490 448 V HA 0.078 4.201 4.120 0.004 0.000 0.250 448 V C 2.313 178.421 176.094 0.024 0.000 1.061 448 V CA 2.687 65.004 62.300 0.028 0.000 1.064 448 V CB -1.212 30.626 31.823 0.024 0.000 0.670 448 V HN 1.094 nan 8.190 nan 0.000 0.461 449 G N -1.419 107.395 108.800 0.023 0.000 2.402 449 G HA2 -0.239 3.723 3.960 0.004 0.000 0.216 449 G HA3 -0.239 3.723 3.960 0.004 0.000 0.216 449 G C 1.431 176.345 174.900 0.024 0.000 1.162 449 G CA 0.806 45.919 45.100 0.020 0.000 0.777 449 G HN 0.571 nan 8.290 nan 0.000 0.539 450 Q N -0.710 119.108 119.800 0.029 0.000 2.167 450 Q HA 0.029 4.371 4.340 0.004 0.000 0.202 450 Q C 2.430 178.457 176.000 0.045 0.000 0.970 450 Q CA 0.751 56.575 55.803 0.035 0.000 0.855 450 Q CB -0.158 28.602 28.738 0.037 0.000 0.911 450 Q HN 0.416 nan 8.270 nan 0.000 0.438 451 L N 0.184 121.435 121.223 0.047 0.000 2.156 451 L HA 0.020 4.363 4.340 0.004 0.000 0.208 451 L C 2.027 178.916 176.870 0.031 0.000 1.095 451 L CA 1.807 56.678 54.840 0.052 0.000 0.770 451 L CB -0.750 41.331 42.059 0.038 0.000 0.914 451 L HN 0.136 nan 8.230 nan 0.000 0.439 452 G N -1.728 107.086 108.800 0.023 0.000 2.422 452 G HA2 -0.236 3.726 3.960 0.004 0.000 0.218 452 G HA3 -0.236 3.726 3.960 0.004 0.000 0.218 452 G C 1.413 176.323 174.900 0.018 0.000 1.146 452 G CA 1.189 46.298 45.100 0.015 0.000 0.769 452 G HN 0.422 nan 8.290 nan 0.000 0.547 453 T N 0.749 115.317 114.554 0.023 0.000 2.737 453 T HA -0.079 4.273 4.350 0.004 0.000 0.265 453 T C 2.531 177.249 174.700 0.030 0.000 1.038 453 T CA 1.111 63.225 62.100 0.024 0.000 1.144 453 T CB -0.286 68.597 68.868 0.024 0.000 0.866 453 T HN 0.043 nan 8.240 nan 0.000 0.434 454 V N 1.268 121.209 119.914 0.045 0.000 2.343 454 V HA -0.082 4.040 4.120 0.004 0.000 0.247 454 V C 2.242 178.367 176.094 0.052 0.000 1.051 454 V CA 1.312 63.649 62.300 0.062 0.000 1.036 454 V CB -0.461 31.425 31.823 0.105 0.000 0.654 454 V HN 0.320 nan 8.190 nan 0.000 0.451 455 L N -0.645 120.599 121.223 0.035 0.000 2.509 455 L HA 0.215 4.557 4.340 0.004 0.000 0.222 455 L C 1.367 178.239 176.870 0.005 0.000 1.123 455 L CA 0.846 55.692 54.840 0.011 0.000 0.856 455 L CB -0.871 41.178 42.059 -0.016 0.000 0.985 455 L HN 0.354 nan 8.230 nan 0.000 0.456 456 R N 0.564 121.071 120.500 0.010 0.000 3.422 456 R HA -0.213 4.129 4.340 0.004 0.000 0.267 456 R C -0.082 176.219 176.300 0.002 0.000 1.074 456 R CA 0.623 56.727 56.100 0.007 0.000 0.718 456 R CB -2.170 28.134 30.300 0.007 0.000 1.157 456 R HN 0.385 nan 8.270 nan 0.000 0.440 457 N N 0.281 118.981 118.700 0.000 0.000 3.049 457 N HA 0.018 4.761 4.740 0.004 0.000 0.241 457 N C -0.065 175.443 175.510 -0.003 0.000 1.323 457 N CA -0.355 52.693 53.050 -0.003 0.000 0.824 457 N CB 1.007 39.488 38.487 -0.010 0.000 1.557 457 N HN 0.079 nan 8.380 nan 0.000 0.612 458 L N 3.698 124.922 121.223 0.001 0.000 2.217 458 L HA 0.191 4.534 4.340 0.004 0.000 0.211 458 L C 2.118 178.989 176.870 0.002 0.000 1.107 458 L CA 1.662 56.504 54.840 0.003 0.000 0.783 458 L CB -0.117 41.946 42.059 0.006 0.000 0.919 458 L HN 0.556 nan 8.230 nan 0.000 0.442 459 K N -0.659 119.741 120.400 0.000 0.000 2.103 459 K HA -0.139 4.183 4.320 0.004 0.000 0.204 459 K C 2.099 178.698 176.600 -0.002 0.000 1.052 459 K CA 1.276 57.563 56.287 0.000 0.000 0.945 459 K CB -0.140 32.360 32.500 -0.000 0.000 0.722 459 K HN 0.418 nan 8.250 nan 0.000 0.443 460 L N 0.673 121.892 121.223 -0.007 0.000 2.056 460 L HA -0.135 4.207 4.340 0.004 0.000 0.207 460 L C 2.420 179.284 176.870 -0.011 0.000 1.078 460 L CA 1.434 56.267 54.840 -0.012 0.000 0.749 460 L CB -0.483 41.561 42.059 -0.025 0.000 0.901 460 L HN 0.255 nan 8.230 nan 0.000 0.433 461 A N 0.096 122.910 122.820 -0.011 0.000 1.908 461 A HA -0.249 4.073 4.320 0.004 0.000 0.218 461 A C 2.248 179.837 177.584 0.009 0.000 1.181 461 A CA 1.694 53.727 52.037 -0.007 0.000 0.627 461 A CB -0.514 18.486 19.000 -0.000 0.000 0.818 461 A HN 0.442 nan 8.150 nan 0.000 0.445 462 R N -0.540 119.965 120.500 0.009 0.000 2.090 462 R HA -0.050 4.293 4.340 0.004 0.000 0.228 462 R C 2.161 178.470 176.300 0.016 0.000 1.110 462 R CA 1.385 57.493 56.100 0.014 0.000 0.973 462 R CB -0.248 30.058 30.300 0.009 0.000 0.869 462 R HN 0.494 nan 8.270 nan 0.000 0.440 463 K N 0.259 120.666 120.400 0.012 0.000 2.097 463 K HA -0.093 4.230 4.320 0.004 0.000 0.205 463 K C 1.942 178.561 176.600 0.032 0.000 1.050 463 K CA 0.828 57.122 56.287 0.012 0.000 0.938 463 K CB -0.016 32.488 32.500 0.006 0.000 0.718 463 K HN -0.002 nan 8.250 nan 0.000 0.442 464 L N 0.833 122.089 121.223 0.055 0.000 1.994 464 L HA -0.144 4.199 4.340 0.004 0.000 0.208 464 L C 2.265 179.236 176.870 0.168 0.000 1.071 464 L CA 1.692 56.615 54.840 0.139 0.000 0.745 464 L CB -0.827 41.272 42.059 0.065 0.000 0.892 464 L HN 0.262 nan 8.230 nan 0.000 0.431 465 M N -0.790 118.866 119.600 0.093 0.000 2.149 465 M HA -0.207 4.276 4.480 0.004 0.000 0.261 465 M C 2.113 178.451 176.300 0.063 0.000 1.064 465 M CA 1.370 56.721 55.300 0.085 0.000 1.102 465 M CB -1.015 31.616 32.600 0.052 0.000 1.369 465 M HN 0.338 nan 8.290 nan 0.000 0.408 466 E N -0.565 119.655 120.200 0.032 0.000 2.106 466 E HA -0.198 4.154 4.350 0.004 0.000 0.192 466 E C 2.206 178.788 176.600 -0.030 0.000 0.984 466 E CA 0.833 57.235 56.400 0.003 0.000 0.806 466 E CB 0.051 29.746 29.700 -0.009 0.000 0.750 466 E HN 0.470 nan 8.360 nan 0.000 0.458 467 Q N -0.384 119.378 119.800 -0.064 0.000 2.020 467 Q HA -0.106 4.236 4.340 0.004 0.000 0.198 467 Q C 1.896 177.727 176.000 -0.281 0.000 0.974 467 Q CA 1.451 57.118 55.803 -0.227 0.000 0.829 467 Q CB -0.278 28.214 28.738 -0.409 0.000 0.894 467 Q HN 0.436 nan 8.270 nan 0.000 0.433 468 Y N -0.813 119.491 120.300 0.007 0.000 2.448 468 Y HA 0.147 4.699 4.550 0.004 0.000 0.289 468 Y C 1.889 177.801 175.900 0.020 0.000 1.114 468 Y CA 0.818 58.928 58.100 0.016 0.000 1.235 468 Y CB 0.091 38.562 38.460 0.018 0.000 1.045 468 Y HN 0.331 nan 8.280 nan 0.000 0.554 469 G N -0.630 108.262 108.800 0.154 0.000 2.417 469 G HA2 -0.307 3.655 3.960 0.004 0.000 0.233 469 G HA3 -0.307 3.655 3.960 0.004 0.000 0.233 469 G C 0.522 175.480 174.900 0.098 0.000 1.103 469 G CA 0.648 45.807 45.100 0.099 0.000 0.647 469 G HN 0.509 nan 8.290 nan 0.000 0.512 470 T N -0.227 114.400 114.554 0.120 0.000 2.932 470 T HA 0.616 4.968 4.350 0.004 0.000 0.318 470 T C -2.148 172.602 174.700 0.082 0.000 1.265 470 T CA -0.245 61.907 62.100 0.087 0.000 1.036 470 T CB 2.046 70.957 68.868 0.072 0.000 1.209 470 T HN -0.089 nan 8.240 nan 0.000 0.484 471 P HA -0.044 nan 4.420 nan 0.000 0.219 471 P C 1.256 178.628 177.300 0.120 0.000 1.146 471 P CA 0.803 63.961 63.100 0.096 0.000 0.808 471 P CB 0.141 31.937 31.700 0.160 0.000 0.779 472 N N -0.799 117.952 118.700 0.085 0.000 2.364 472 N HA -0.088 4.655 4.740 0.004 0.000 0.183 472 N C 0.902 176.444 175.510 0.054 0.000 1.022 472 N CA 0.962 54.051 53.050 0.066 0.000 0.883 472 N CB -0.565 37.948 38.487 0.043 0.000 0.965 472 N HN 0.211 nan 8.380 nan 0.000 0.438 473 N N 0.318 119.041 118.700 0.037 0.000 2.236 473 N HA 0.195 4.938 4.740 0.004 0.000 0.196 473 N C 0.144 175.546 175.510 -0.180 0.000 1.114 473 N CA -0.109 52.961 53.050 0.033 0.000 0.859 473 N CB 0.711 39.283 38.487 0.142 0.000 0.982 473 N HN 0.218 nan 8.380 nan 0.000 0.493 474 I N 1.837 122.138 120.570 -0.449 0.000 2.668 474 I HA -0.078 4.094 4.170 0.004 0.000 0.285 474 I C 0.165 176.038 176.117 -0.407 0.000 1.168 474 I CA 0.185 60.861 61.300 -1.039 0.000 1.424 474 I CB 0.321 37.917 38.000 -0.674 0.000 1.377 474 I HN -0.101 nan 8.210 nan 0.000 0.560 475 D N 6.035 126.266 120.400 -0.282 0.000 2.455 475 D HA -0.037 4.605 4.640 0.004 0.000 0.241 475 D C 1.140 177.502 176.300 0.103 0.000 1.138 475 D CA -0.055 53.981 54.000 0.061 0.000 0.877 475 D CB 1.392 42.304 40.800 0.188 0.000 1.187 475 D HN 0.451 nan 8.370 nan 0.000 0.451 476 I N 2.645 123.320 120.570 0.174 0.000 2.185 476 I HA -0.252 3.920 4.170 0.004 0.000 0.246 476 I C 1.861 178.063 176.117 0.142 0.000 1.088 476 I CA 1.524 62.921 61.300 0.161 0.000 1.347 476 I CB -0.189 37.836 38.000 0.043 0.000 1.041 476 I HN 0.637 nan 8.210 nan 0.000 0.415 477 W N 0.211 121.509 121.300 -0.003 0.000 2.381 477 W HA -0.240 4.422 4.660 0.004 0.000 0.301 477 W C 2.409 178.930 176.519 0.003 0.000 1.205 477 W CA 1.985 59.324 57.345 -0.010 0.000 1.285 477 W CB -0.377 29.077 29.460 -0.010 0.000 1.133 477 W HN 0.216 nan 8.180 nan 0.000 0.521 478 M N 0.894 120.588 119.600 0.157 0.000 2.086 478 M HA 0.041 4.524 4.480 0.004 0.000 0.261 478 M C 2.213 178.387 176.300 -0.210 0.000 1.067 478 M CA 2.519 57.795 55.300 -0.041 0.000 1.116 478 M CB -1.273 31.414 32.600 0.146 0.000 1.348 478 M HN 0.058 nan 8.290 nan 0.000 0.407 479 G N -1.354 107.329 108.800 -0.195 0.000 2.404 479 G HA2 -0.090 3.872 3.960 0.004 0.000 0.215 479 G HA3 -0.090 3.872 3.960 0.004 0.000 0.215 479 G C 1.523 176.323 174.900 -0.166 0.000 1.174 479 G CA 0.688 45.569 45.100 -0.365 0.000 0.780 479 G HN 0.624 nan 8.290 nan 0.000 0.537 480 G N 0.631 109.403 108.800 -0.046 0.000 2.440 480 G HA2 -0.155 3.807 3.960 0.004 0.000 0.218 480 G HA3 -0.155 3.807 3.960 0.004 0.000 0.218 480 G C 1.854 176.635 174.900 -0.198 0.000 1.154 480 G CA 1.987 47.053 45.100 -0.057 0.000 0.767 480 G HN 0.904 nan 8.290 nan 0.000 0.552 481 V N -2.007 117.658 119.914 -0.416 0.000 3.573 481 V HA 0.190 4.312 4.120 0.004 0.000 0.270 481 V C 2.179 178.096 176.094 -0.294 0.000 1.221 481 V CA 1.709 63.751 62.300 -0.430 0.000 1.163 481 V CB 0.240 31.585 31.823 -0.798 0.000 0.847 481 V HN 0.164 nan 8.190 nan 0.000 0.468 482 S N -0.281 115.268 115.700 -0.250 0.000 2.478 482 S HA 0.140 4.612 4.470 0.004 0.000 0.222 482 S C 0.806 175.336 174.600 -0.116 0.000 1.008 482 S CA 0.018 58.110 58.200 -0.179 0.000 0.928 482 S CB -0.155 62.926 63.200 -0.198 0.000 0.781 482 S HN 0.753 nan 8.310 nan 0.000 0.518 483 E N 2.818 122.967 120.200 -0.085 0.000 2.392 483 E HA 0.082 4.434 4.350 0.004 0.000 0.264 483 E C -2.425 174.156 176.600 -0.032 0.000 1.024 483 E CA -1.621 54.763 56.400 -0.027 0.000 0.903 483 E CB 0.197 29.911 29.700 0.025 0.000 0.963 483 E HN 0.184 nan 8.360 nan 0.000 0.432 484 P HA -0.032 nan 4.420 nan 0.000 0.265 484 P C -0.578 176.712 177.300 -0.016 0.000 1.193 484 P CA -0.253 62.838 63.100 -0.015 0.000 0.765 484 P CB 0.476 32.172 31.700 -0.005 0.000 0.823 485 L N 3.870 125.080 121.223 -0.022 0.000 2.485 485 L HA 0.061 4.404 4.340 0.004 0.000 0.275 485 L C 1.354 178.213 176.870 -0.019 0.000 1.207 485 L CA 0.685 55.509 54.840 -0.027 0.000 0.855 485 L CB -0.532 41.512 42.059 -0.025 0.000 1.114 485 L HN 0.293 nan 8.230 nan 0.000 0.485 486 K N 3.021 123.407 120.400 -0.023 0.000 2.276 486 K HA 0.095 4.417 4.320 0.004 0.000 0.259 486 K C 0.279 176.872 176.600 -0.011 0.000 1.001 486 K CA -0.420 55.861 56.287 -0.010 0.000 0.927 486 K CB 0.264 32.760 32.500 -0.007 0.000 0.969 486 K HN 0.467 nan 8.250 nan 0.000 0.490 487 R N 2.023 122.521 120.500 -0.004 0.000 2.458 487 R HA -0.082 4.261 4.340 0.004 0.000 0.303 487 R C -0.230 176.067 176.300 -0.005 0.000 1.013 487 R CA 0.748 56.846 56.100 -0.003 0.000 1.026 487 R CB -0.044 30.256 30.300 0.001 0.000 0.948 487 R HN 0.605 nan 8.270 nan 0.000 0.417 488 K N 0.719 121.115 120.400 -0.006 0.000 3.341 488 K HA -0.186 4.136 4.320 0.004 0.000 0.305 488 K C 0.016 176.603 176.600 -0.021 0.000 1.270 488 K CA 1.038 57.320 56.287 -0.008 0.000 0.897 488 K CB -1.220 31.279 32.500 -0.002 0.000 1.264 488 K HN 0.899 nan 8.250 nan 0.000 0.468 489 G N -0.419 108.363 108.800 -0.030 0.000 2.630 489 G HA2 0.583 4.545 3.960 0.004 0.000 0.296 489 G HA3 0.583 4.545 3.960 0.004 0.000 0.296 489 G C -0.110 174.754 174.900 -0.059 0.000 1.285 489 G CA -0.709 44.357 45.100 -0.057 0.000 0.958 489 G HN 0.017 nan 8.290 nan 0.000 0.479 490 R N -0.286 120.159 120.500 -0.091 0.000 2.613 490 R HA 0.286 4.628 4.340 0.004 0.000 0.361 490 R C -0.095 176.137 176.300 -0.114 0.000 1.072 490 R CA -0.151 55.912 56.100 -0.061 0.000 1.089 490 R CB 0.260 30.557 30.300 -0.005 0.000 1.343 490 R HN 0.545 nan 8.270 nan 0.000 0.571 491 V N -4.047 115.767 119.914 -0.166 0.000 3.049 491 V HA 0.892 5.014 4.120 0.004 0.000 0.309 491 V C 0.399 176.424 176.094 -0.115 0.000 1.148 491 V CA -1.218 60.956 62.300 -0.211 0.000 0.990 491 V CB 1.812 33.413 31.823 -0.369 0.000 1.039 491 V HN 0.073 nan 8.190 nan 0.000 0.430 492 G N 0.664 109.412 108.800 -0.086 0.000 2.525 492 G HA2 0.605 4.567 3.960 0.004 0.000 0.287 492 G HA3 0.605 4.567 3.960 0.004 0.000 0.287 492 G C -1.448 173.442 174.900 -0.017 0.000 1.350 492 G CA -0.958 44.120 45.100 -0.036 0.000 1.039 492 G HN 0.643 nan 8.290 nan 0.000 0.513 493 P HA -0.073 nan 4.420 nan 0.000 0.220 493 P C 1.889 179.216 177.300 0.045 0.000 1.148 493 P CA 0.413 63.541 63.100 0.047 0.000 0.803 493 P CB 0.259 31.995 31.700 0.060 0.000 0.782 494 L N -0.766 120.482 121.223 0.042 0.000 2.049 494 L HA -0.038 4.305 4.340 0.004 0.000 0.203 494 L C 2.326 179.197 176.870 0.001 0.000 1.074 494 L CA 1.578 56.446 54.840 0.047 0.000 0.749 494 L CB -1.603 40.504 42.059 0.081 0.000 0.907 494 L HN -0.200 nan 8.230 nan 0.000 0.439 495 L N 0.066 121.268 121.223 -0.035 0.000 2.046 495 L HA -0.121 4.221 4.340 0.004 0.000 0.208 495 L C 2.696 179.500 176.870 -0.110 0.000 1.077 495 L CA 2.019 56.807 54.840 -0.087 0.000 0.747 495 L CB -1.615 40.359 42.059 -0.141 0.000 0.896 495 L HN 0.364 nan 8.230 nan 0.000 0.432 496 A N -1.430 121.324 122.820 -0.111 0.000 1.908 496 A HA -0.323 3.999 4.320 0.004 0.000 0.218 496 A C 2.613 180.006 177.584 -0.319 0.000 1.181 496 A CA 1.990 53.952 52.037 -0.126 0.000 0.627 496 A CB -1.481 17.512 19.000 -0.013 0.000 0.818 496 A HN 0.628 nan 8.150 nan 0.000 0.445 497 c N -0.588 117.824 118.600 -0.313 0.000 2.446 497 c HA -0.012 4.560 4.570 0.004 0.000 0.277 497 c C 2.516 176.401 174.090 -0.341 0.000 1.275 497 c CA 1.088 57.076 56.329 -0.567 0.000 1.727 497 c CB -1.360 41.113 42.510 -0.063 0.000 2.010 497 c HN 0.568 nan 8.230 nan 0.000 0.486 498 I N 0.658 121.166 120.570 -0.104 0.000 2.233 498 I HA -0.120 4.053 4.170 0.004 0.000 0.243 498 I C 2.520 178.666 176.117 0.049 0.000 1.093 498 I CA 1.709 63.005 61.300 -0.007 0.000 1.380 498 I CB -0.371 37.595 38.000 -0.057 0.000 1.067 498 I HN 0.318 nan 8.210 nan 0.000 0.413 499 I N 0.591 121.213 120.570 0.087 0.000 2.179 499 I HA -0.209 3.964 4.170 0.004 0.000 0.242 499 I C 2.678 178.920 176.117 0.209 0.000 1.088 499 I CA 1.652 63.127 61.300 0.292 0.000 1.357 499 I CB -0.932 37.244 38.000 0.295 0.000 1.051 499 I HN 0.266 nan 8.210 nan 0.000 0.409 500 G N 0.194 108.977 108.800 -0.029 0.000 2.440 500 G HA2 -0.234 3.729 3.960 0.004 0.000 0.218 500 G HA3 -0.234 3.729 3.960 0.004 0.000 0.218 500 G C 1.657 176.568 174.900 0.018 0.000 1.154 500 G CA 1.476 46.550 45.100 -0.043 0.000 0.767 500 G HN 0.286 nan 8.290 nan 0.000 0.552 501 T N 0.290 114.787 114.554 -0.095 0.000 2.777 501 T HA -0.109 4.244 4.350 0.004 0.000 0.266 501 T C 2.335 177.043 174.700 0.012 0.000 1.040 501 T CA 1.615 63.742 62.100 0.045 0.000 1.141 501 T CB -0.167 68.751 68.868 0.083 0.000 0.868 501 T HN 0.323 nan 8.240 nan 0.000 0.444 502 Q N 0.547 120.297 119.800 -0.083 0.000 2.030 502 Q HA -0.050 4.292 4.340 0.004 0.000 0.204 502 Q C 1.764 177.557 176.000 -0.346 0.000 0.986 502 Q CA 1.786 57.390 55.803 -0.331 0.000 0.843 502 Q CB -0.693 27.608 28.738 -0.729 0.000 0.904 502 Q HN 0.522 nan 8.270 nan 0.000 0.420 503 F N -0.116 119.759 119.950 -0.125 0.000 2.293 503 F HA -0.041 4.488 4.527 0.004 0.000 0.300 503 F C 2.354 178.227 175.800 0.123 0.000 1.086 503 F CA 1.217 59.200 58.000 -0.028 0.000 1.375 503 F CB -0.235 38.680 39.000 -0.141 0.000 1.045 503 F HN 0.118 nan 8.300 nan 0.000 0.516 504 R N 0.968 121.608 120.500 0.234 0.000 2.073 504 R HA -0.091 4.252 4.340 0.004 0.000 0.229 504 R C 1.932 178.292 176.300 0.099 0.000 1.120 504 R CA 1.559 57.768 56.100 0.182 0.000 0.967 504 R CB -0.349 30.048 30.300 0.161 0.000 0.862 504 R HN 0.095 nan 8.270 nan 0.000 0.436 505 K N 0.086 120.517 120.400 0.052 0.000 2.057 505 K HA -0.067 4.256 4.320 0.004 0.000 0.207 505 K C 1.915 178.539 176.600 0.040 0.000 1.049 505 K CA 1.615 57.914 56.287 0.021 0.000 0.931 505 K CB -0.155 32.327 32.500 -0.029 0.000 0.714 505 K HN 0.214 nan 8.250 nan 0.000 0.440 506 L N 0.489 121.733 121.223 0.034 0.000 2.291 506 L HA -0.097 4.245 4.340 0.004 0.000 0.214 506 L C 2.650 179.635 176.870 0.191 0.000 1.120 506 L CA 0.693 55.601 54.840 0.113 0.000 0.799 506 L CB -0.285 41.831 42.059 0.095 0.000 0.925 506 L HN 0.189 nan 8.230 nan 0.000 0.446 507 R N 0.379 120.891 120.500 0.019 0.000 2.074 507 R HA -0.077 4.266 4.340 0.004 0.000 0.218 507 R C 1.495 177.660 176.300 -0.225 0.000 1.137 507 R CA 1.254 57.081 56.100 -0.456 0.000 0.998 507 R CB -0.064 29.710 30.300 -0.876 0.000 0.895 507 R HN 0.172 nan 8.270 nan 0.000 0.442 508 D N -0.224 120.153 120.400 -0.039 0.000 2.219 508 D HA -0.051 4.591 4.640 0.004 0.000 0.205 508 D C 1.255 177.648 176.300 0.155 0.000 0.970 508 D CA 1.340 55.390 54.000 0.083 0.000 0.851 508 D CB -0.204 40.610 40.800 0.023 0.000 0.943 508 D HN 0.495 nan 8.370 nan 0.000 0.488 509 G N -0.499 108.418 108.800 0.194 0.000 3.371 509 G HA2 0.003 3.965 3.960 0.004 0.000 0.248 509 G HA3 0.003 3.965 3.960 0.004 0.000 0.248 509 G C -0.232 175.003 174.900 0.560 0.000 1.161 509 G CA -0.282 44.994 45.100 0.293 0.000 0.796 509 G HN 0.005 nan 8.290 nan 0.000 0.539 510 D N -0.039 120.679 120.400 0.531 0.000 2.349 510 D HA 0.220 4.863 4.640 0.004 0.000 0.232 510 D C 1.368 177.714 176.300 0.078 0.000 1.071 510 D CA -0.805 53.431 54.000 0.394 0.000 0.832 510 D CB 1.351 42.432 40.800 0.469 0.000 1.086 510 D HN 0.028 nan 8.370 nan 0.000 0.504 511 R N 2.691 122.933 120.500 -0.429 0.000 2.193 511 R HA -0.035 4.307 4.340 0.004 0.000 0.229 511 R C 0.615 176.475 176.300 -0.732 0.000 1.110 511 R CA 1.106 56.533 56.100 -1.121 0.000 0.988 511 R CB -0.030 29.657 30.300 -1.022 0.000 0.871 511 R HN 0.378 nan 8.270 nan 0.000 0.458 512 F N -0.323 119.476 119.950 -0.253 0.000 2.668 512 F HA 0.154 4.683 4.527 0.003 0.000 0.297 512 F C 0.272 176.067 175.800 -0.009 0.000 1.124 512 F CA -0.747 57.155 58.000 -0.163 0.000 1.353 512 F CB 0.010 38.888 39.000 -0.203 0.000 0.992 512 F HN 0.109 nan 8.300 nan 0.000 0.524 513 W N 2.798 124.092 121.300 -0.010 0.000 2.223 513 W HA -0.101 4.561 4.660 0.003 0.000 0.334 513 W C 1.297 177.824 176.519 0.012 0.000 1.334 513 W CA -0.705 56.639 57.345 -0.002 0.000 1.246 513 W CB 0.467 29.837 29.460 -0.151 0.000 1.184 513 W HN 0.526 nan 8.180 nan 0.000 0.563 514 W N 4.951 125.764 121.300 -0.812 0.000 2.359 514 W HA -0.205 4.457 4.660 0.004 0.000 0.275 514 W C 0.398 176.791 176.519 -0.210 0.000 1.217 514 W CA 1.407 58.543 57.345 -0.348 0.000 1.196 514 W CB -0.662 28.593 29.460 -0.341 0.000 1.129 514 W HN 0.497 nan 8.180 nan 0.000 0.566 515 E N 0.468 119.942 120.200 -1.209 0.000 2.472 515 E HA -0.061 4.291 4.350 0.004 0.000 0.196 515 E C 0.205 176.751 176.600 -0.089 0.000 1.033 515 E CA -0.297 55.655 56.400 -0.746 0.000 0.886 515 E CB -0.211 29.078 29.700 -0.686 0.000 0.944 515 E HN -0.010 nan 8.360 nan 0.000 0.492 516 N N 2.655 121.379 118.700 0.040 0.000 2.468 516 N HA -0.089 4.654 4.740 0.004 0.000 0.265 516 N C -0.226 175.301 175.510 0.029 0.000 1.199 516 N CA 0.213 53.368 53.050 0.175 0.000 0.928 516 N CB 0.546 39.104 38.487 0.119 0.000 1.059 516 N HN -0.073 nan 8.380 nan 0.000 0.467 517 E N 2.510 122.736 120.200 0.044 0.000 2.502 517 E HA 0.073 4.425 4.350 0.004 0.000 0.261 517 E C 0.921 177.486 176.600 -0.058 0.000 0.974 517 E CA 1.275 57.672 56.400 -0.006 0.000 0.936 517 E CB 0.148 29.849 29.700 0.001 0.000 0.926 517 E HN 0.845 nan 8.360 nan 0.000 0.459 518 G N 2.678 111.440 108.800 -0.064 0.000 2.199 518 G HA2 -0.297 3.666 3.960 0.004 0.000 0.254 518 G HA3 -0.297 3.666 3.960 0.004 0.000 0.254 518 G C 0.940 175.748 174.900 -0.154 0.000 0.982 518 G CA 0.358 45.398 45.100 -0.100 0.000 0.632 518 G HN 0.438 nan 8.290 nan 0.000 0.529 519 V N -0.764 119.049 119.914 -0.168 0.000 2.379 519 V HA 0.422 4.545 4.120 0.004 0.000 0.243 519 V C 1.127 176.974 176.094 -0.413 0.000 1.035 519 V CA 1.736 63.859 62.300 -0.296 0.000 1.035 519 V CB -0.260 31.414 31.823 -0.249 0.000 0.673 519 V HN 0.253 nan 8.190 nan 0.000 0.457 520 F N -0.474 119.459 119.950 -0.029 0.000 2.611 520 F HA 0.555 5.085 4.527 0.005 0.000 0.324 520 F C 0.619 176.367 175.800 -0.086 0.000 1.061 520 F CA -0.888 57.089 58.000 -0.039 0.000 0.954 520 F CB 1.619 40.641 39.000 0.036 0.000 1.301 520 F HN -0.060 nan 8.300 nan 0.000 0.482 521 S N 1.268 117.007 115.700 0.065 0.000 2.645 521 S HA 0.213 4.686 4.470 0.004 0.000 0.266 521 S C 1.106 175.706 174.600 0.001 0.000 1.258 521 S CA -0.678 57.513 58.200 -0.015 0.000 0.990 521 S CB 0.789 63.941 63.200 -0.081 0.000 0.967 521 S HN 0.899 nan 8.310 nan 0.000 0.556 522 M N 0.488 120.082 119.600 -0.010 0.000 2.149 522 M HA -0.215 4.268 4.480 0.004 0.000 0.261 522 M C 1.926 178.221 176.300 -0.008 0.000 1.064 522 M CA 1.728 57.028 55.300 -0.001 0.000 1.102 522 M CB -0.439 32.159 32.600 -0.004 0.000 1.369 522 M HN 0.825 nan 8.290 nan 0.000 0.408 523 Q N 0.028 119.804 119.800 -0.040 0.000 2.046 523 Q HA -0.177 4.165 4.340 0.004 0.000 0.200 523 Q C 1.923 177.874 176.000 -0.082 0.000 0.975 523 Q CA 1.789 57.562 55.803 -0.050 0.000 0.836 523 Q CB -0.383 28.313 28.738 -0.070 0.000 0.896 523 Q HN 0.604 nan 8.270 nan 0.000 0.428 524 Q N 0.140 119.820 119.800 -0.200 0.000 2.084 524 Q HA -0.089 4.254 4.340 0.004 0.000 0.202 524 Q C 2.124 178.085 176.000 -0.066 0.000 0.978 524 Q CA 1.096 56.688 55.803 -0.351 0.000 0.844 524 Q CB -0.065 28.276 28.738 -0.662 0.000 0.898 524 Q HN 0.281 nan 8.270 nan 0.000 0.426 525 R N 0.414 120.931 120.500 0.028 0.000 2.096 525 R HA -0.161 4.182 4.340 0.004 0.000 0.235 525 R C 2.230 178.643 176.300 0.188 0.000 1.127 525 R CA 1.335 57.542 56.100 0.179 0.000 0.968 525 R CB -0.160 30.228 30.300 0.147 0.000 0.861 525 R HN 0.394 nan 8.270 nan 0.000 0.440 526 Q N -0.016 119.844 119.800 0.101 0.000 2.084 526 Q HA -0.109 4.233 4.340 0.004 0.000 0.202 526 Q C 2.187 178.236 176.000 0.081 0.000 0.978 526 Q CA 1.564 57.421 55.803 0.089 0.000 0.844 526 Q CB -0.097 28.674 28.738 0.054 0.000 0.898 526 Q HN 0.361 nan 8.270 nan 0.000 0.426 527 A N 0.721 123.592 122.820 0.086 0.000 1.898 527 A HA -0.143 4.179 4.320 0.004 0.000 0.216 527 A C 2.035 179.652 177.584 0.055 0.000 1.181 527 A CA 0.991 53.090 52.037 0.103 0.000 0.620 527 A CB -0.642 18.497 19.000 0.231 0.000 0.819 527 A HN 0.291 nan 8.150 nan 0.000 0.442 528 L N -0.662 120.586 121.223 0.041 0.000 2.083 528 L HA -0.190 4.152 4.340 0.004 0.000 0.209 528 L C 2.937 179.694 176.870 -0.188 0.000 1.083 528 L CA 0.912 55.677 54.840 -0.125 0.000 0.752 528 L CB -0.448 41.459 42.059 -0.253 0.000 0.899 528 L HN 0.440 nan 8.230 nan 0.000 0.433 529 A N -0.892 121.904 122.820 -0.040 0.000 2.178 529 A HA -0.168 4.154 4.320 0.004 0.000 0.218 529 A C 1.971 179.533 177.584 -0.036 0.000 1.157 529 A CA 1.078 53.108 52.037 -0.012 0.000 0.689 529 A CB -0.202 18.888 19.000 0.149 0.000 0.787 529 A HN 0.424 nan 8.150 nan 0.000 0.465 530 Q N -0.426 119.348 119.800 -0.043 0.000 2.360 530 Q HA 0.161 4.503 4.340 0.004 0.000 0.202 530 Q C 0.673 176.630 176.000 -0.071 0.000 0.915 530 Q CA -0.038 55.742 55.803 -0.039 0.000 0.943 530 Q CB -0.624 28.102 28.738 -0.021 0.000 1.064 530 Q HN 0.876 nan 8.270 nan 0.000 0.511 531 I N -0.663 119.839 120.570 -0.114 0.000 3.004 531 I HA 0.340 4.513 4.170 0.004 0.000 0.287 531 I C 0.171 176.224 176.117 -0.107 0.000 1.144 531 I CA -0.310 60.916 61.300 -0.123 0.000 1.353 531 I CB 0.936 38.832 38.000 -0.173 0.000 1.417 531 I HN -0.032 nan 8.210 nan 0.000 0.602 532 S N 3.351 118.991 115.700 -0.101 0.000 2.543 532 S HA 0.351 4.824 4.470 0.004 0.000 0.274 532 S C 0.024 174.562 174.600 -0.103 0.000 1.149 532 S CA -0.725 57.416 58.200 -0.100 0.000 0.866 532 S CB 1.088 64.230 63.200 -0.096 0.000 1.111 532 S HN 0.981 nan 8.310 nan 0.000 0.457 533 L N 1.971 123.122 121.223 -0.119 0.000 2.141 533 L HA 0.273 4.615 4.340 0.004 0.000 0.209 533 L C -1.169 175.635 176.870 -0.110 0.000 1.094 533 L CA 1.420 56.194 54.840 -0.110 0.000 0.763 533 L CB -1.558 40.422 42.059 -0.132 0.000 0.908 533 L HN 0.595 nan 8.230 nan 0.000 0.437 534 P HA -0.226 nan 4.420 nan 0.000 0.216 534 P C 1.519 178.780 177.300 -0.066 0.000 1.157 534 P CA 1.518 64.556 63.100 -0.103 0.000 0.880 534 P CB -0.031 31.591 31.700 -0.129 0.000 0.791 535 R N -0.042 120.417 120.500 -0.069 0.000 2.075 535 R HA -0.047 4.295 4.340 0.004 0.000 0.232 535 R C 2.185 178.455 176.300 -0.050 0.000 1.126 535 R CA 1.421 57.488 56.100 -0.054 0.000 0.963 535 R CB -1.433 28.830 30.300 -0.061 0.000 0.858 535 R HN 0.129 nan 8.270 nan 0.000 0.435 536 I N -0.067 120.469 120.570 -0.058 0.000 2.286 536 I HA -0.275 3.898 4.170 0.004 0.000 0.248 536 I C 2.079 178.174 176.117 -0.037 0.000 1.115 536 I CA 1.336 62.605 61.300 -0.052 0.000 1.392 536 I CB -0.274 37.693 38.000 -0.055 0.000 1.065 536 I HN 0.165 nan 8.210 nan 0.000 0.418 537 I N 0.048 120.599 120.570 -0.032 0.000 2.252 537 I HA -0.313 3.859 4.170 0.004 0.000 0.245 537 I C 2.671 178.783 176.117 -0.007 0.000 1.102 537 I CA 1.195 62.486 61.300 -0.015 0.000 1.385 537 I CB -0.332 37.667 38.000 -0.001 0.000 1.064 537 I HN 0.352 nan 8.210 nan 0.000 0.414 538 c N 0.685 119.280 118.600 -0.007 0.000 2.413 538 c HA -0.192 4.381 4.570 0.004 0.000 0.276 538 c C 2.200 176.285 174.090 -0.009 0.000 1.236 538 c CA 0.887 57.216 56.329 -0.000 0.000 1.735 538 c CB -1.027 41.482 42.510 -0.003 0.000 2.031 538 c HN 0.513 nan 8.230 nan 0.000 0.474 539 D N 0.394 120.782 120.400 -0.020 0.000 2.363 539 D HA -0.019 4.624 4.640 0.004 0.000 0.226 539 D C 0.999 177.286 176.300 -0.021 0.000 1.020 539 D CA 0.798 54.783 54.000 -0.024 0.000 0.892 539 D CB -0.432 40.347 40.800 -0.036 0.000 0.900 539 D HN 0.612 nan 8.370 nan 0.000 0.531 540 N N -0.133 118.556 118.700 -0.019 0.000 2.240 540 N HA 0.021 4.764 4.740 0.004 0.000 0.240 540 N C 0.131 175.631 175.510 -0.016 0.000 1.277 540 N CA 0.149 53.188 53.050 -0.018 0.000 0.873 540 N CB 1.758 40.232 38.487 -0.021 0.000 1.222 540 N HN 0.174 nan 8.380 nan 0.000 0.507 541 T N -4.755 109.792 114.554 -0.012 0.000 2.696 541 T HA 0.482 4.834 4.350 0.004 0.000 0.291 541 T C 0.696 175.390 174.700 -0.009 0.000 1.095 541 T CA -0.575 61.517 62.100 -0.014 0.000 1.026 541 T CB 1.501 70.360 68.868 -0.014 0.000 1.390 541 T HN -0.130 nan 8.240 nan 0.000 0.513 542 G N -0.064 108.728 108.800 -0.014 0.000 3.371 542 G HA2 0.393 4.355 3.960 0.004 0.000 0.248 542 G HA3 0.393 4.355 3.960 0.004 0.000 0.248 542 G C 0.239 175.134 174.900 -0.008 0.000 1.161 542 G CA -0.435 44.659 45.100 -0.011 0.000 0.796 542 G HN 0.734 nan 8.290 nan 0.000 0.539 543 I N 1.958 122.528 120.570 0.000 0.000 2.396 543 I HA 0.131 4.303 4.170 0.004 0.000 0.289 543 I C 1.657 177.806 176.117 0.054 0.000 1.056 543 I CA -0.149 61.163 61.300 0.021 0.000 1.365 543 I CB 1.688 39.707 38.000 0.031 0.000 1.407 543 I HN 0.115 nan 8.210 nan 0.000 0.509 544 T N -0.304 114.295 114.554 0.075 0.000 3.015 544 T HA 0.096 4.448 4.350 0.004 0.000 0.250 544 T C 0.743 175.519 174.700 0.126 0.000 1.057 544 T CA 0.128 62.277 62.100 0.081 0.000 1.066 544 T CB 0.129 69.035 68.868 0.062 0.000 0.959 544 T HN 0.480 nan 8.240 nan 0.000 0.488 545 T N 1.782 116.461 114.554 0.208 0.000 2.792 545 T HA 0.718 5.071 4.350 0.004 0.000 0.280 545 T C -1.137 173.808 174.700 0.408 0.000 0.990 545 T CA -0.486 61.785 62.100 0.284 0.000 0.960 545 T CB 2.132 71.201 68.868 0.334 0.000 0.939 545 T HN 0.120 nan 8.240 nan 0.000 0.439 546 V N 2.562 122.663 119.914 0.312 0.000 3.102 546 V HA 0.605 4.727 4.120 0.004 0.000 0.312 546 V C -0.207 175.810 176.094 -0.127 0.000 1.135 546 V CA -0.791 61.650 62.300 0.235 0.000 1.022 546 V CB 2.641 34.524 31.823 0.099 0.000 1.056 546 V HN 1.025 nan 8.190 nan 0.000 0.436 547 S N 2.960 118.316 115.700 -0.572 0.000 2.579 547 S HA 0.303 4.776 4.470 0.004 0.000 0.275 547 S C -0.336 173.990 174.600 -0.457 0.000 1.345 547 S CA -0.481 57.135 58.200 -0.974 0.000 1.031 547 S CB 0.165 62.888 63.200 -0.796 0.000 0.892 547 S HN 0.634 nan 8.310 nan 0.000 0.529 548 K N 1.725 121.890 120.400 -0.392 0.000 2.202 548 K HA 0.202 4.524 4.320 0.004 0.000 0.264 548 K C 0.127 176.607 176.600 -0.201 0.000 1.010 548 K CA -0.629 55.528 56.287 -0.217 0.000 0.940 548 K CB 0.375 32.782 32.500 -0.154 0.000 0.983 548 K HN 0.459 nan 8.250 nan 0.000 0.475 549 N N 1.968 120.580 118.700 -0.147 0.000 2.503 549 N HA -0.021 4.721 4.740 0.004 0.000 0.267 549 N C -0.375 175.075 175.510 -0.100 0.000 1.214 549 N CA -0.086 52.880 53.050 -0.139 0.000 0.959 549 N CB 0.610 39.033 38.487 -0.106 0.000 1.142 549 N HN 0.491 nan 8.380 nan 0.000 0.455 550 N N 2.150 120.805 118.700 -0.075 0.000 2.442 550 N HA -0.012 4.731 4.740 0.004 0.000 0.265 550 N C 1.140 176.550 175.510 -0.167 0.000 1.138 550 N CA 0.043 53.041 53.050 -0.087 0.000 0.956 550 N CB 0.401 38.896 38.487 0.012 0.000 1.067 550 N HN 0.601 nan 8.380 nan 0.000 0.474 551 I N 3.473 123.844 120.570 -0.332 0.000 2.423 551 I HA -0.238 3.935 4.170 0.004 0.000 0.254 551 I C 0.667 176.595 176.117 -0.315 0.000 1.151 551 I CA 1.188 62.246 61.300 -0.404 0.000 1.421 551 I CB -0.013 37.665 38.000 -0.537 0.000 1.079 551 I HN 0.402 nan 8.210 nan 0.000 0.431 552 F N -0.350 119.612 119.950 0.021 0.000 2.558 552 F HA -0.031 4.498 4.527 0.004 0.000 0.298 552 F C 2.125 177.942 175.800 0.027 0.000 1.119 552 F CA 0.841 58.872 58.000 0.051 0.000 1.451 552 F CB -0.528 38.529 39.000 0.096 0.000 1.091 552 F HN 0.111 nan 8.300 nan 0.000 0.563 553 M N -1.369 118.307 119.600 0.126 0.000 2.691 553 M HA 0.124 4.606 4.480 0.004 0.000 0.261 553 M C 0.670 176.985 176.300 0.025 0.000 1.227 553 M CA 0.423 55.767 55.300 0.073 0.000 1.197 553 M CB 0.223 32.852 32.600 0.049 0.000 1.294 553 M HN -0.250 nan 8.290 nan 0.000 0.508 554 S N 2.647 118.327 115.700 -0.035 0.000 2.546 554 S HA 0.021 4.494 4.470 0.004 0.000 0.290 554 S C 0.295 174.883 174.600 -0.021 0.000 1.290 554 S CA 0.281 58.433 58.200 -0.081 0.000 1.069 554 S CB 0.051 63.113 63.200 -0.229 0.000 0.846 554 S HN 0.663 nan 8.310 nan 0.000 0.495 555 N N -0.176 118.562 118.700 0.063 0.000 1.958 555 N HA 0.016 4.759 4.740 0.004 0.000 0.223 555 N C -0.676 174.967 175.510 0.221 0.000 1.395 555 N CA -0.309 52.831 53.050 0.150 0.000 0.737 555 N CB 0.359 38.899 38.487 0.089 0.000 1.155 555 N HN 0.314 nan 8.380 nan 0.000 0.529 556 S N 0.415 116.264 115.700 0.250 0.000 2.530 556 S HA 0.414 4.886 4.470 0.004 0.000 0.322 556 S C -1.590 173.128 174.600 0.197 0.000 1.085 556 S CA -0.563 57.744 58.200 0.178 0.000 1.096 556 S CB 0.245 63.491 63.200 0.077 0.000 0.988 556 S HN 0.269 nan 8.310 nan 0.000 0.466 557 Y N 7.246 127.444 120.300 -0.170 0.000 2.316 557 Y HA 0.520 5.072 4.550 0.004 0.000 0.331 557 Y C -1.367 174.392 175.900 -0.235 0.000 1.083 557 Y CA -1.552 56.236 58.100 -0.519 0.000 1.206 557 Y CB 1.285 39.158 38.460 -0.979 0.000 1.195 557 Y HN 0.576 nan 8.280 nan 0.000 0.497 558 P HA 0.111 nan 4.420 nan 0.000 0.267 558 P C 1.097 178.190 177.300 -0.345 0.000 1.289 558 P CA 0.198 62.637 63.100 -1.101 0.000 0.866 558 P CB 0.278 31.217 31.700 -1.267 0.000 1.309 559 R N 1.504 121.903 120.500 -0.169 0.000 2.119 559 R HA -0.126 4.217 4.340 0.004 0.000 0.246 559 R C 0.200 176.503 176.300 0.006 0.000 1.146 559 R CA 1.785 57.848 56.100 -0.062 0.000 0.962 559 R CB -0.198 30.081 30.300 -0.036 0.000 0.863 559 R HN 0.072 nan 8.270 nan 0.000 0.442 560 D N -0.770 119.701 120.400 0.118 0.000 2.525 560 D HA 0.110 4.753 4.640 0.004 0.000 0.229 560 D C -0.909 175.297 176.300 -0.157 0.000 1.202 560 D CA 0.172 54.173 54.000 0.002 0.000 0.828 560 D CB 0.067 40.841 40.800 -0.044 0.000 1.008 560 D HN 0.010 nan 8.370 nan 0.000 0.493 561 F N 0.717 120.588 119.950 -0.132 0.000 2.532 561 F HA 0.415 4.945 4.527 0.004 0.000 0.321 561 F C 0.462 176.216 175.800 -0.078 0.000 1.089 561 F CA -1.270 56.672 58.000 -0.098 0.000 0.926 561 F CB 1.806 40.745 39.000 -0.101 0.000 1.168 561 F HN -0.267 nan 8.300 nan 0.000 0.459 562 V N -0.533 119.421 119.914 0.067 0.000 3.158 562 V HA 0.671 4.793 4.120 0.004 0.000 0.311 562 V C -0.876 175.264 176.094 0.077 0.000 1.181 562 V CA -1.090 61.235 62.300 0.041 0.000 1.054 562 V CB 1.889 33.703 31.823 -0.014 0.000 1.085 562 V HN 0.601 nan 8.190 nan 0.000 0.446 563 N N -0.118 118.614 118.700 0.054 0.000 2.518 563 N HA 0.368 5.110 4.740 0.004 0.000 0.283 563 N C 0.887 176.420 175.510 0.040 0.000 1.119 563 N CA -0.323 52.765 53.050 0.063 0.000 0.983 563 N CB 1.140 39.655 38.487 0.048 0.000 1.139 563 N HN 0.873 nan 8.380 nan 0.000 0.465 564 c N 0.159 118.786 118.600 0.046 0.000 2.396 564 c HA -0.172 4.400 4.570 0.004 0.000 0.277 564 c C 2.433 176.529 174.090 0.010 0.000 1.231 564 c CA 1.551 57.895 56.329 0.025 0.000 1.775 564 c CB -1.280 41.247 42.510 0.029 0.000 2.036 564 c HN 0.857 nan 8.230 nan 0.000 0.484 565 S N 0.398 116.106 115.700 0.013 0.000 2.537 565 S HA -0.141 4.331 4.470 0.004 0.000 0.240 565 S C 1.370 175.970 174.600 0.000 0.000 0.981 565 S CA 1.633 59.836 58.200 0.005 0.000 0.948 565 S CB -0.870 62.335 63.200 0.009 0.000 0.759 565 S HN 0.840 nan 8.310 nan 0.000 0.531 566 T N -1.389 113.164 114.554 -0.001 0.000 3.086 566 T HA 0.375 4.727 4.350 0.004 0.000 0.250 566 T C 0.247 174.939 174.700 -0.014 0.000 1.074 566 T CA -0.475 61.621 62.100 -0.007 0.000 0.988 566 T CB -0.293 68.571 68.868 -0.006 0.000 0.988 566 T HN 0.116 nan 8.240 nan 0.000 0.530 567 L N 3.852 125.065 121.223 -0.017 0.000 2.305 567 L HA 0.455 4.798 4.340 0.004 0.000 0.281 567 L C -1.976 174.880 176.870 -0.024 0.000 1.085 567 L CA -2.681 52.143 54.840 -0.026 0.000 0.813 567 L CB 0.560 42.600 42.059 -0.032 0.000 1.157 567 L HN 0.077 nan 8.230 nan 0.000 0.436 568 P HA 0.132 nan 4.420 nan 0.000 0.264 568 P C -0.854 176.428 177.300 -0.032 0.000 1.193 568 P CA -0.277 62.809 63.100 -0.023 0.000 0.763 568 P CB 0.647 32.334 31.700 -0.021 0.000 0.810 569 A N 3.845 126.648 122.820 -0.028 0.000 2.279 569 A HA 0.430 4.753 4.320 0.004 0.000 0.303 569 A C -0.197 177.362 177.584 -0.041 0.000 1.108 569 A CA -0.727 51.288 52.037 -0.037 0.000 0.830 569 A CB 0.221 19.202 19.000 -0.031 0.000 1.106 569 A HN 0.596 nan 8.150 nan 0.000 0.493 570 L N 1.358 122.543 121.223 -0.062 0.000 2.367 570 L HA 0.312 4.654 4.340 0.004 0.000 0.275 570 L C -0.031 176.811 176.870 -0.047 0.000 1.129 570 L CA 0.070 54.867 54.840 -0.072 0.000 0.839 570 L CB 0.261 42.238 42.059 -0.136 0.000 1.133 570 L HN 0.706 nan 8.230 nan 0.000 0.453 571 N N 4.761 123.465 118.700 0.006 0.000 2.485 571 N HA 0.209 4.951 4.740 0.004 0.000 0.243 571 N C 0.185 175.769 175.510 0.122 0.000 0.987 571 N CA -0.220 52.855 53.050 0.042 0.000 0.940 571 N CB 0.507 39.026 38.487 0.054 0.000 1.122 571 N HN 0.792 nan 8.380 nan 0.000 0.509 572 L N 2.464 123.728 121.223 0.069 0.000 2.650 572 L HA 0.125 4.467 4.340 0.004 0.000 0.235 572 L C 2.016 179.079 176.870 0.322 0.000 1.149 572 L CA 0.121 55.061 54.840 0.166 0.000 0.887 572 L CB -0.385 41.633 42.059 -0.069 0.000 1.021 572 L HN 0.598 nan 8.230 nan 0.000 0.441 573 A N 0.680 123.620 122.820 0.200 0.000 1.927 573 A HA -0.253 4.069 4.320 0.004 0.000 0.220 573 A C 2.381 180.055 177.584 0.151 0.000 1.185 573 A CA 2.262 54.381 52.037 0.136 0.000 0.639 573 A CB -0.586 18.462 19.000 0.080 0.000 0.820 573 A HN 0.533 nan 8.150 nan 0.000 0.451 574 S N -2.340 113.464 115.700 0.173 0.000 2.660 574 S HA -0.052 4.421 4.470 0.004 0.000 0.228 574 S C 1.082 175.632 174.600 -0.084 0.000 0.966 574 S CA 0.139 58.338 58.200 -0.003 0.000 0.940 574 S CB -0.448 62.670 63.200 -0.137 0.000 0.773 574 S HN 0.741 nan 8.310 nan 0.000 0.535 575 W N 1.909 123.240 121.300 0.053 0.000 3.220 575 W HA 0.334 4.996 4.660 0.004 0.000 0.328 575 W C 0.857 177.382 176.519 0.011 0.000 1.205 575 W CA -0.765 56.642 57.345 0.104 0.000 1.773 575 W CB 0.115 29.649 29.460 0.124 0.000 1.086 575 W HN 0.245 nan 8.180 nan 0.000 0.622 576 R N 2.685 123.249 120.500 0.108 0.000 2.291 576 R HA 0.031 4.373 4.340 0.004 0.000 0.333 576 R C 0.130 176.423 176.300 -0.012 0.000 1.082 576 R CA 0.203 56.288 56.100 -0.026 0.000 0.948 576 R CB 0.198 30.488 30.300 -0.015 0.000 1.009 576 R HN -0.074 nan 8.270 nan 0.000 0.460 577 E N 3.739 123.922 120.200 -0.028 0.000 2.129 577 E HA 0.263 4.616 4.350 0.004 0.000 0.283 577 E C -1.132 175.477 176.600 0.016 0.000 1.080 577 E CA -0.249 56.188 56.400 0.062 0.000 0.867 577 E CB 0.923 30.762 29.700 0.230 0.000 1.056 577 E HN 0.724 nan 8.360 nan 0.000 0.404 578 A N 0.000 122.832 122.820 0.019 0.000 2.254 578 A HA 0.000 4.322 4.320 0.004 0.000 0.244 578 A CA 0.000 52.042 52.037 0.008 0.000 0.836 578 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486