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 1cxp_1_D DATA FIRST_RESID 113 DATA SEQUENCE VNcETScVQQ PPcFPLKIPP NDPRIKNQAD cIPFFRSXPA CPGSNITIRN DATA SEQUENCE QINALTSFVD ASMVYGSEEP LARNLRNMSN QLGLLAVNQR FQDNGRALLP DATA SEQUENCE FDNLHDDPcL LTNRSARIPc FLAGDTRSSE MPELTSMHTL LLREHNRLAT DATA SEQUENCE ELKSLNPRWD GERLYQEARK IVGAMVQIIT YRDYLPLVLG PTAMRKYLPT DATA SEQUENCE YRSYNDSVDP RIANVFTNAF RYGHTLIQPF MFRLDNRYQP MEPNPRVPLS DATA SEQUENCE RVFFASWRVV LEGGIDPILR GLMATPAKLN RQNQIAVDEI RERLFEQVMR DATA SEQUENCE IGLDLPALNM QRSRDHGLPG YNAWRRFcGL PQPETVGQLG TVLRNLKLAR DATA SEQUENCE KLMEQYGTPN NIDIWMGGVS EPLKRKGRVG PLLAcIIGTQ FRKLRDGDRF DATA SEQUENCE WWENEGVFSM QQRQALAQIS LPRIIcDNTG ITTVSKNNIF MSNSYPRDFV DATA SEQUENCE NcSTLPALNL 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 0.000 176.080 176.094 -0.023 0.000 1.182 113 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 113 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 114 N N 2.427 121.111 118.700 -0.027 0.000 2.415 114 N HA 0.145 4.887 4.740 0.003 0.000 0.246 114 N C 1.077 176.514 175.510 -0.122 0.000 1.078 114 N CA -0.095 52.937 53.050 -0.031 0.000 0.942 114 N CB 1.490 39.978 38.487 0.002 0.000 1.140 114 N HN 0.849 nan 8.380 nan 0.000 0.501 115 c N 2.318 120.731 118.600 -0.312 0.000 2.410 115 c HA -0.087 4.485 4.570 0.003 0.000 0.281 115 c C 2.326 176.178 174.090 -0.398 0.000 1.318 115 c CA 0.355 56.341 56.329 -0.571 0.000 1.776 115 c CB -0.823 40.822 42.510 -1.441 0.000 1.942 115 c HN 0.769 nan 8.230 nan 0.000 0.508 116 E N 1.448 121.534 120.200 -0.190 0.000 2.216 116 E HA -0.118 4.234 4.350 0.003 0.000 0.192 116 E C 1.995 178.593 176.600 -0.004 0.000 0.988 116 E CA 1.954 58.360 56.400 0.010 0.000 0.834 116 E CB -0.192 29.606 29.700 0.162 0.000 0.772 116 E HN 0.698 nan 8.360 nan 0.000 0.479 117 T N -3.373 111.169 114.554 -0.020 0.000 3.003 117 T HA 0.300 4.651 4.350 0.003 0.000 0.261 117 T C 0.512 175.199 174.700 -0.022 0.000 1.003 117 T CA 0.038 62.132 62.100 -0.010 0.000 0.917 117 T CB 0.183 69.052 68.868 0.001 0.000 1.084 117 T HN 0.030 nan 8.240 nan 0.000 0.522 118 S N -1.063 114.613 115.700 -0.040 0.000 2.568 118 S HA 0.521 4.993 4.470 0.003 0.000 0.293 118 S C 0.166 174.741 174.600 -0.042 0.000 1.089 118 S CA -0.708 57.471 58.200 -0.035 0.000 0.945 118 S CB 1.458 64.639 63.200 -0.032 0.000 1.077 118 S HN 0.336 nan 8.310 nan 0.000 0.485 119 c N 3.103 121.686 118.600 -0.028 0.000 2.780 119 c HA 0.396 4.968 4.570 0.003 0.000 0.287 119 c C 0.295 174.376 174.090 -0.015 0.000 1.288 119 c CA -0.420 55.894 56.329 -0.025 0.000 1.713 119 c CB -1.270 41.227 42.510 -0.023 0.000 1.955 119 c HN 0.640 nan 8.230 nan 0.000 0.613 120 V N 2.120 122.026 119.914 -0.013 0.000 2.572 120 V HA 0.050 4.172 4.120 0.003 0.000 0.291 120 V C 0.453 176.553 176.094 0.011 0.000 1.039 120 V CA 0.423 62.722 62.300 -0.002 0.000 1.055 120 V CB 0.873 32.693 31.823 -0.005 0.000 0.969 120 V HN 0.502 nan 8.190 nan 0.000 0.482 121 Q N 4.982 124.799 119.800 0.028 0.000 2.423 121 Q HA 0.270 4.612 4.340 0.003 0.000 0.235 121 Q C -0.804 175.220 176.000 0.040 0.000 1.100 121 Q CA -0.233 55.605 55.803 0.059 0.000 0.908 121 Q CB 0.313 29.105 28.738 0.090 0.000 1.312 121 Q HN 0.662 nan 8.270 nan 0.000 0.497 122 Q N 3.379 123.199 119.800 0.035 0.000 2.377 122 Q HA 0.410 4.752 4.340 0.003 0.000 0.279 122 Q C -2.638 173.378 176.000 0.027 0.000 1.049 122 Q CA -2.089 53.727 55.803 0.022 0.000 0.825 122 Q CB 2.005 30.750 28.738 0.012 0.000 1.401 122 Q HN 0.523 nan 8.270 nan 0.000 0.404 123 P HA -0.035 nan 4.420 nan 0.000 0.261 123 P C -1.850 175.474 177.300 0.040 0.000 1.173 123 P CA -0.255 62.865 63.100 0.034 0.000 0.760 123 P CB 0.201 31.914 31.700 0.021 0.000 0.783 124 P HA 0.146 nan 4.420 nan 0.000 0.259 124 P C -0.860 176.513 177.300 0.122 0.000 1.530 124 P CA -0.007 63.151 63.100 0.098 0.000 1.022 124 P CB 0.039 31.819 31.700 0.133 0.000 1.514 125 c N 0.631 119.274 118.600 0.071 0.000 2.452 125 c HA 0.466 5.038 4.570 0.003 0.000 0.379 125 c C 0.291 174.532 174.090 0.252 0.000 1.275 125 c CA -0.403 55.970 56.329 0.074 0.000 2.056 125 c CB -0.703 41.777 42.510 -0.050 0.000 2.506 125 c HN 0.299 nan 8.230 nan 0.000 0.560 126 F N 5.286 125.336 119.950 0.167 0.000 2.593 126 F HA 0.364 4.893 4.527 0.003 0.000 0.336 126 F C -2.275 173.538 175.800 0.021 0.000 1.491 126 F CA -3.178 54.879 58.000 0.094 0.000 1.114 126 F CB 0.272 39.337 39.000 0.107 0.000 1.468 126 F HN 0.415 nan 8.300 nan 0.000 0.579 127 P HA -0.001 nan 4.420 nan 0.000 0.266 127 P C -0.458 176.688 177.300 -0.257 0.000 1.195 127 P CA -0.015 63.042 63.100 -0.072 0.000 0.768 127 P CB 1.243 32.921 31.700 -0.035 0.000 0.838 128 L N 3.750 124.820 121.223 -0.256 0.000 2.361 128 L HA 0.188 4.530 4.340 0.003 0.000 0.278 128 L C 1.321 178.085 176.870 -0.177 0.000 1.113 128 L CA 0.386 55.047 54.840 -0.299 0.000 0.849 128 L CB -0.259 41.654 42.059 -0.245 0.000 1.155 128 L HN 0.245 nan 8.230 nan 0.000 0.452 129 K N 3.333 123.635 120.400 -0.164 0.000 2.258 129 K HA 0.365 4.687 4.320 0.003 0.000 0.264 129 K C -0.507 176.041 176.600 -0.087 0.000 1.007 129 K CA -0.588 55.639 56.287 -0.099 0.000 0.941 129 K CB 0.817 33.271 32.500 -0.077 0.000 0.966 129 K HN 0.320 nan 8.250 nan 0.000 0.480 130 I N 4.412 124.944 120.570 -0.063 0.000 2.321 130 I HA 0.221 4.392 4.170 0.003 0.000 0.291 130 I C -1.721 174.368 176.117 -0.048 0.000 0.998 130 I CA -2.908 58.359 61.300 -0.055 0.000 1.227 130 I CB 0.516 38.490 38.000 -0.043 0.000 1.368 130 I HN 0.482 nan 8.210 nan 0.000 0.466 131 P HA 0.378 nan 4.420 nan 0.000 0.276 131 P C -2.796 174.484 177.300 -0.034 0.000 1.252 131 P CA -1.614 61.460 63.100 -0.044 0.000 0.802 131 P CB -0.079 31.591 31.700 -0.050 0.000 1.035 132 P HA 0.102 nan 4.420 nan 0.000 0.269 132 P C -0.254 177.033 177.300 -0.023 0.000 1.209 132 P CA 0.225 63.311 63.100 -0.023 0.000 0.776 132 P CB -0.264 31.423 31.700 -0.021 0.000 0.876 133 N N -1.232 117.456 118.700 -0.019 0.000 2.725 133 N HA -0.211 4.531 4.740 0.003 0.000 0.249 133 N C -0.133 175.365 175.510 -0.019 0.000 1.103 133 N CA 0.457 53.497 53.050 -0.017 0.000 0.707 133 N CB -1.151 37.326 38.487 -0.016 0.000 1.043 133 N HN 0.600 nan 8.380 nan 0.000 0.553 134 D N 0.589 120.976 120.400 -0.022 0.000 2.488 134 D HA -0.024 4.618 4.640 0.003 0.000 0.238 134 D C -0.814 175.474 176.300 -0.019 0.000 1.138 134 D CA -1.193 52.792 54.000 -0.024 0.000 0.873 134 D CB 0.944 41.727 40.800 -0.028 0.000 1.183 134 D HN 0.138 nan 8.370 nan 0.000 0.458 135 P HA -0.107 nan 4.420 nan 0.000 0.222 135 P C 1.107 178.399 177.300 -0.012 0.000 1.147 135 P CA 0.989 64.081 63.100 -0.014 0.000 0.790 135 P CB 0.474 32.166 31.700 -0.013 0.000 0.780 136 R N -0.581 119.910 120.500 -0.015 0.000 2.243 136 R HA 0.244 4.586 4.340 0.003 0.000 0.193 136 R C 0.815 177.107 176.300 -0.013 0.000 0.933 136 R CA 0.101 56.193 56.100 -0.013 0.000 1.105 136 R CB 0.346 30.637 30.300 -0.015 0.000 1.169 136 R HN 0.022 nan 8.270 nan 0.000 0.599 137 I N 3.322 123.881 120.570 -0.017 0.000 2.361 137 I HA 0.194 4.365 4.170 0.003 0.000 0.282 137 I C 0.197 176.304 176.117 -0.017 0.000 1.075 137 I CA -0.556 60.733 61.300 -0.017 0.000 1.205 137 I CB 1.670 39.657 38.000 -0.022 0.000 1.406 137 I HN -0.022 nan 8.210 nan 0.000 0.481 138 K N 2.103 122.495 120.400 -0.013 0.000 2.366 138 K HA -0.001 4.321 4.320 0.003 0.000 0.198 138 K C 0.678 177.270 176.600 -0.013 0.000 1.044 138 K CA 0.419 56.699 56.287 -0.013 0.000 0.973 138 K CB -0.339 32.156 32.500 -0.010 0.000 0.767 138 K HN 0.386 nan 8.250 nan 0.000 0.475 139 N N 2.047 120.739 118.700 -0.013 0.000 2.437 139 N HA 0.024 4.766 4.740 0.003 0.000 0.243 139 N C 0.249 175.749 175.510 -0.017 0.000 1.041 139 N CA 0.166 53.208 53.050 -0.013 0.000 0.940 139 N CB 0.911 39.391 38.487 -0.011 0.000 1.133 139 N HN -0.006 nan 8.380 nan 0.000 0.506 140 Q N 2.118 121.907 119.800 -0.017 0.000 2.488 140 Q HA 0.068 4.410 4.340 0.003 0.000 0.211 140 Q C 1.204 177.192 176.000 -0.020 0.000 0.967 140 Q CA 0.827 56.617 55.803 -0.021 0.000 0.926 140 Q CB 0.233 28.959 28.738 -0.020 0.000 0.992 140 Q HN 0.743 nan 8.270 nan 0.000 0.506 141 A N 0.343 123.153 122.820 -0.017 0.000 2.169 141 A HA -0.059 4.262 4.320 0.003 0.000 0.212 141 A C 0.806 178.380 177.584 -0.017 0.000 1.153 141 A CA 0.224 52.252 52.037 -0.015 0.000 0.756 141 A CB 0.149 19.142 19.000 -0.012 0.000 0.813 141 A HN 0.189 nan 8.150 nan 0.000 0.471 142 D N -0.673 119.715 120.400 -0.019 0.000 2.414 142 D HA 0.445 5.086 4.640 0.003 0.000 0.259 142 D C 0.054 176.337 176.300 -0.028 0.000 1.269 142 D CA 0.751 54.739 54.000 -0.020 0.000 1.028 142 D CB 1.336 42.126 40.800 -0.018 0.000 1.093 142 D HN 0.551 nan 8.370 nan 0.000 0.545 143 c N -1.323 117.259 118.600 -0.030 0.000 3.275 143 c HA 0.587 5.159 4.570 0.003 0.000 0.340 143 c C -0.798 173.270 174.090 -0.037 0.000 1.366 143 c CA -1.055 55.249 56.329 -0.042 0.000 1.227 143 c CB -0.162 42.321 42.510 -0.045 0.000 1.512 143 c HN 0.483 nan 8.230 nan 0.000 0.461 144 I N 2.345 122.887 120.570 -0.047 0.000 2.304 144 I HA 0.361 4.533 4.170 0.003 0.000 0.291 144 I C -2.154 173.966 176.117 0.005 0.000 1.018 144 I CA -1.754 59.530 61.300 -0.026 0.000 1.260 144 I CB 1.517 39.491 38.000 -0.042 0.000 1.390 144 I HN 0.455 nan 8.210 nan 0.000 0.475 145 P HA -0.051 nan 4.420 nan 0.000 0.261 145 P C -1.037 176.344 177.300 0.135 0.000 1.173 145 P CA 0.593 63.711 63.100 0.031 0.000 0.760 145 P CB 0.120 31.850 31.700 0.051 0.000 0.783 146 F N 4.452 124.341 119.950 -0.101 0.000 2.630 146 F HA 0.466 4.994 4.527 0.003 0.000 0.325 146 F C -1.577 174.210 175.800 -0.021 0.000 1.184 146 F CA -0.878 57.126 58.000 0.005 0.000 1.011 146 F CB 0.909 39.883 39.000 -0.043 0.000 1.268 146 F HN 0.053 nan 8.300 nan 0.000 0.480 147 F N 5.183 124.992 119.950 -0.234 0.000 2.415 147 F HA 0.556 5.084 4.527 0.003 0.000 0.348 147 F C 0.670 176.353 175.800 -0.196 0.000 1.119 147 F CA -0.725 57.216 58.000 -0.100 0.000 1.069 147 F CB 1.092 40.028 39.000 -0.107 0.000 1.124 147 F HN 0.286 nan 8.300 nan 0.000 0.472 148 R N 1.575 122.248 120.500 0.289 0.000 2.679 148 R HA 0.200 4.541 4.340 0.003 0.000 0.268 148 R C 0.432 176.837 176.300 0.174 0.000 1.044 148 R CA -0.185 56.108 56.100 0.323 0.000 1.105 148 R CB 0.535 31.009 30.300 0.290 0.000 0.989 148 R HN 0.666 nan 8.270 nan 0.000 0.447 152 A N 0.723 123.532 122.820 -0.018 0.000 1.972 152 A HA 0.037 4.359 4.320 0.003 0.000 0.219 152 A C 0.947 178.530 177.584 -0.002 0.000 1.169 152 A CA 1.637 53.668 52.037 -0.009 0.000 0.635 152 A CB -0.317 18.676 19.000 -0.011 0.000 0.810 152 A HN 0.720 nan 8.150 nan 0.000 0.446 153 C N 1.282 120.580 119.300 -0.003 0.000 2.816 153 C HA 0.558 5.019 4.460 0.003 0.000 0.255 153 C C -2.856 172.134 174.990 0.001 0.000 1.141 153 C CA -2.549 56.469 59.018 0.001 0.000 1.554 153 C CB -0.634 27.107 27.740 0.001 0.000 1.778 153 C HN 0.289 nan 8.230 nan 0.000 0.429 154 P HA 0.257 nan 4.420 nan 0.000 0.262 154 P C 0.962 178.265 177.300 0.004 0.000 1.182 154 P CA 1.844 64.947 63.100 0.005 0.000 0.761 154 P CB 0.414 32.118 31.700 0.007 0.000 0.795 155 G N 1.822 110.624 108.800 0.004 0.000 2.168 155 G HA2 -0.282 3.679 3.960 0.003 0.000 0.263 155 G HA3 -0.282 3.679 3.960 0.003 0.000 0.263 155 G C 0.506 175.407 174.900 0.001 0.000 0.977 155 G CA 0.318 45.419 45.100 0.002 0.000 0.659 155 G HN 0.780 nan 8.290 nan 0.000 0.533 156 S N -0.078 115.622 115.700 0.001 0.000 2.549 156 S HA 0.466 4.938 4.470 0.003 0.000 0.279 156 S C 1.024 175.624 174.600 -0.001 0.000 1.321 156 S CA -0.038 58.163 58.200 0.000 0.000 1.054 156 S CB 0.410 63.610 63.200 0.001 0.000 0.899 156 S HN 0.285 nan 8.310 nan 0.000 0.497 157 N N 4.080 122.779 118.700 -0.000 0.000 2.275 157 N HA 0.330 5.072 4.740 0.003 0.000 0.236 157 N C 0.281 175.791 175.510 -0.001 0.000 1.154 157 N CA 0.120 53.169 53.050 -0.001 0.000 0.866 157 N CB 0.269 38.755 38.487 -0.001 0.000 1.093 157 N HN 0.586 nan 8.380 nan 0.000 0.515 158 I N -0.976 119.594 120.570 0.000 0.000 4.046 158 I HA 0.003 4.174 4.170 0.003 0.000 0.285 158 I C 0.650 176.768 176.117 0.001 0.000 1.183 158 I CA 0.320 61.620 61.300 0.001 0.000 1.337 158 I CB 0.282 38.283 38.000 0.002 0.000 1.478 158 I HN -0.046 nan 8.210 nan 0.000 0.452 159 T N 1.035 115.590 114.554 0.001 0.000 2.910 159 T HA 0.507 4.858 4.350 0.003 0.000 0.293 159 T C -0.124 174.576 174.700 0.000 0.000 1.015 159 T CA -0.345 61.756 62.100 0.001 0.000 1.094 159 T CB 1.077 69.946 68.868 0.002 0.000 0.968 159 T HN 0.019 nan 8.240 nan 0.000 0.521 160 I N 2.598 123.169 120.570 0.002 0.000 2.452 160 I HA 0.221 4.393 4.170 0.003 0.000 0.287 160 I C 1.267 177.384 176.117 0.001 0.000 1.079 160 I CA -0.616 60.685 61.300 0.002 0.000 1.387 160 I CB 0.551 38.554 38.000 0.005 0.000 1.404 160 I HN 0.670 nan 8.210 nan 0.000 0.522 161 R N 5.207 125.707 120.500 -0.001 0.000 2.523 161 R HA -0.041 4.301 4.340 0.003 0.000 0.281 161 R C -0.436 175.857 176.300 -0.012 0.000 0.969 161 R CA 0.514 56.609 56.100 -0.007 0.000 1.093 161 R CB 0.252 30.548 30.300 -0.007 0.000 0.917 161 R HN 0.638 nan 8.270 nan 0.000 0.408 162 N N 1.762 120.447 118.700 -0.025 0.000 2.509 162 N HA 0.258 5.000 4.740 0.003 0.000 0.280 162 N C -1.547 173.910 175.510 -0.088 0.000 1.306 162 N CA -0.624 52.400 53.050 -0.044 0.000 0.782 162 N CB 1.785 40.261 38.487 -0.018 0.000 1.493 162 N HN 0.484 nan 8.380 nan 0.000 0.498 163 Q N 0.028 119.740 119.800 -0.146 0.000 2.252 163 Q HA 0.640 4.981 4.340 0.003 0.000 0.256 163 Q C -0.550 175.404 176.000 -0.076 0.000 1.020 163 Q CA -0.431 55.261 55.803 -0.184 0.000 0.913 163 Q CB 1.617 30.061 28.738 -0.491 0.000 1.286 163 Q HN 0.530 nan 8.270 nan 0.000 0.480 164 I N 0.849 121.394 120.570 -0.042 0.000 2.530 164 I HA 0.362 4.534 4.170 0.003 0.000 0.297 164 I C -0.564 175.568 176.117 0.025 0.000 1.011 164 I CA -1.013 60.285 61.300 -0.002 0.000 1.107 164 I CB 1.691 39.692 38.000 0.003 0.000 1.285 164 I HN 0.415 nan 8.210 nan 0.000 0.436 165 N N 3.892 122.609 118.700 0.027 0.000 2.426 165 N HA 0.376 5.117 4.740 0.003 0.000 0.257 165 N C 0.283 175.816 175.510 0.037 0.000 1.002 165 N CA -0.242 52.831 53.050 0.039 0.000 0.942 165 N CB 1.886 40.387 38.487 0.025 0.000 1.112 165 N HN 0.746 nan 8.380 nan 0.000 0.499 166 A N 4.197 127.045 122.820 0.047 0.000 2.251 166 A HA 0.231 4.552 4.320 0.003 0.000 0.209 166 A C 0.521 178.139 177.584 0.056 0.000 1.187 166 A CA 0.405 52.469 52.037 0.046 0.000 0.823 166 A CB -0.130 18.897 19.000 0.045 0.000 0.846 166 A HN 0.614 nan 8.150 nan 0.000 0.486 167 L N -0.619 120.639 121.223 0.059 0.000 2.313 167 L HA 0.419 4.761 4.340 0.003 0.000 0.268 167 L C 0.521 177.426 176.870 0.057 0.000 1.010 167 L CA -0.896 53.986 54.840 0.070 0.000 0.814 167 L CB 1.643 43.752 42.059 0.082 0.000 1.304 167 L HN 0.172 nan 8.230 nan 0.000 0.441 168 T N -2.643 111.962 114.554 0.086 0.000 2.870 168 T HA 0.065 4.417 4.350 0.003 0.000 0.300 168 T C 1.122 175.820 174.700 -0.002 0.000 0.989 168 T CA -0.153 62.001 62.100 0.091 0.000 1.139 168 T CB 1.123 70.128 68.868 0.229 0.000 0.920 168 T HN 0.767 nan 8.240 nan 0.000 0.537 169 S N 2.598 118.177 115.700 -0.201 0.000 2.423 169 S HA 0.017 4.489 4.470 0.003 0.000 0.231 169 S C 0.467 174.900 174.600 -0.277 0.000 1.014 169 S CA -0.237 57.782 58.200 -0.302 0.000 0.965 169 S CB -0.861 62.067 63.200 -0.454 0.000 0.785 169 S HN 0.648 nan 8.310 nan 0.000 0.495 170 F N 2.123 122.116 119.950 0.071 0.000 2.553 170 F HA 0.253 4.781 4.527 0.002 0.000 0.356 170 F C 0.666 176.561 175.800 0.157 0.000 1.142 170 F CA -0.953 57.122 58.000 0.126 0.000 1.322 170 F CB 0.269 39.358 39.000 0.147 0.000 1.126 170 F HN -0.169 nan 8.300 nan 0.000 0.599 171 V N 3.068 123.235 119.914 0.421 0.000 2.302 171 V HA 0.065 4.187 4.120 0.003 0.000 0.244 171 V C -0.039 176.248 176.094 0.322 0.000 1.160 171 V CA 0.052 62.580 62.300 0.379 0.000 1.127 171 V CB -0.802 31.337 31.823 0.527 0.000 1.253 171 V HN 0.791 nan 8.190 nan 0.000 0.496 172 D N 2.918 123.476 120.400 0.263 0.000 2.620 172 D HA 0.282 4.924 4.640 0.003 0.000 0.260 172 D C 0.856 177.270 176.300 0.190 0.000 1.367 172 D CA 0.068 54.184 54.000 0.194 0.000 0.805 172 D CB 0.346 41.253 40.800 0.179 0.000 1.096 172 D HN 0.597 nan 8.370 nan 0.000 0.488 173 A N 0.830 123.770 122.820 0.199 0.000 2.822 173 A HA -0.254 4.068 4.320 0.003 0.000 0.287 173 A C 1.773 179.511 177.584 0.257 0.000 1.479 173 A CA 1.180 53.343 52.037 0.210 0.000 0.779 173 A CB -2.597 16.570 19.000 0.277 0.000 1.022 173 A HN 0.807 nan 8.150 nan 0.000 0.532 174 S N -0.528 115.302 115.700 0.216 0.000 2.469 174 S HA -0.163 4.309 4.470 0.003 0.000 0.238 174 S C 1.786 176.483 174.600 0.162 0.000 0.998 174 S CA 1.399 59.724 58.200 0.207 0.000 0.957 174 S CB -0.495 62.810 63.200 0.176 0.000 0.764 174 S HN 1.514 nan 8.310 nan 0.000 0.514 175 M N 0.834 120.518 119.600 0.139 0.000 2.562 175 M HA 0.186 4.668 4.480 0.003 0.000 0.257 175 M C 1.485 177.879 176.300 0.157 0.000 1.099 175 M CA 0.857 56.263 55.300 0.177 0.000 1.099 175 M CB -1.357 31.348 32.600 0.175 0.000 1.427 175 M HN 0.215 nan 8.290 nan 0.000 0.489 176 V N -0.213 119.689 119.914 -0.020 0.000 2.492 176 V HA -0.102 4.020 4.120 0.003 0.000 0.241 176 V C 1.692 177.538 176.094 -0.413 0.000 1.041 176 V CA 1.156 63.292 62.300 -0.274 0.000 1.057 176 V CB -0.783 30.685 31.823 -0.591 0.000 0.711 176 V HN 0.317 nan 8.190 nan 0.000 0.468 177 Y N 0.782 121.107 120.300 0.042 0.000 2.478 177 Y HA 0.550 5.102 4.550 0.003 0.000 0.261 177 Y C 1.362 177.305 175.900 0.072 0.000 1.127 177 Y CA 0.365 58.495 58.100 0.050 0.000 1.288 177 Y CB 0.058 38.539 38.460 0.037 0.000 1.084 177 Y HN 0.333 nan 8.280 nan 0.000 0.530 178 G N -0.221 108.681 108.800 0.170 0.000 2.690 178 G HA2 -0.154 3.808 3.960 0.003 0.000 0.686 178 G HA3 -0.154 3.808 3.960 0.003 0.000 0.686 178 G C 0.217 175.201 174.900 0.140 0.000 1.277 178 G CA -0.195 44.985 45.100 0.133 0.000 0.799 178 G HN 0.046 nan 8.290 nan 0.000 0.613 179 S N 0.558 116.324 115.700 0.110 0.000 2.578 179 S HA 0.324 4.795 4.470 0.003 0.000 0.231 179 S C 0.407 175.056 174.600 0.082 0.000 0.994 179 S CA 0.512 58.774 58.200 0.103 0.000 0.956 179 S CB 0.354 63.614 63.200 0.100 0.000 0.870 179 S HN 0.611 nan 8.310 nan 0.000 0.494 180 E N 0.441 120.684 120.200 0.072 0.000 2.340 180 E HA 0.283 4.635 4.350 0.003 0.000 0.273 180 E C -0.249 176.381 176.600 0.050 0.000 0.891 180 E CA -0.464 55.969 56.400 0.055 0.000 0.757 180 E CB 1.603 31.331 29.700 0.047 0.000 1.231 180 E HN 0.048 nan 8.360 nan 0.000 0.439 181 E N 1.352 121.575 120.200 0.037 0.000 2.077 181 E HA -0.153 4.199 4.350 0.003 0.000 0.193 181 E C -1.022 175.589 176.600 0.017 0.000 0.989 181 E CA 1.315 57.730 56.400 0.025 0.000 0.800 181 E CB -0.640 29.069 29.700 0.016 0.000 0.746 181 E HN 0.325 nan 8.360 nan 0.000 0.452 182 P HA -0.178 nan 4.420 nan 0.000 0.215 182 P C 1.558 178.868 177.300 0.016 0.000 1.157 182 P CA 0.833 63.941 63.100 0.013 0.000 0.868 182 P CB 0.014 31.723 31.700 0.016 0.000 0.788 183 L N -0.113 121.126 121.223 0.028 0.000 2.017 183 L HA -0.104 4.238 4.340 0.003 0.000 0.208 183 L C 2.237 179.130 176.870 0.038 0.000 1.073 183 L CA 2.280 57.141 54.840 0.034 0.000 0.745 183 L CB -1.594 40.492 42.059 0.044 0.000 0.894 183 L HN -0.104 nan 8.230 nan 0.000 0.432 184 A N -0.297 122.554 122.820 0.050 0.000 1.978 184 A HA -0.272 4.050 4.320 0.003 0.000 0.220 184 A C 2.557 180.150 177.584 0.014 0.000 1.170 184 A CA 1.966 54.047 52.037 0.073 0.000 0.636 184 A CB -0.717 18.341 19.000 0.097 0.000 0.810 184 A HN 0.592 nan 8.150 nan 0.000 0.448 185 R N -0.440 120.050 120.500 -0.017 0.000 2.073 185 R HA -0.065 4.276 4.340 0.003 0.000 0.229 185 R C 1.653 177.931 176.300 -0.036 0.000 1.120 185 R CA 1.308 57.374 56.100 -0.057 0.000 0.967 185 R CB -0.273 29.998 30.300 -0.047 0.000 0.862 185 R HN 0.502 nan 8.270 nan 0.000 0.436 186 N N 0.758 119.452 118.700 -0.009 0.000 2.309 186 N HA -0.116 4.626 4.740 0.003 0.000 0.182 186 N C 1.541 177.056 175.510 0.007 0.000 1.018 186 N CA 0.920 53.970 53.050 0.001 0.000 0.876 186 N CB 0.046 38.540 38.487 0.011 0.000 0.972 186 N HN 0.302 nan 8.380 nan 0.000 0.434 187 L N 0.306 121.537 121.223 0.013 0.000 2.552 187 L HA 0.042 4.384 4.340 0.003 0.000 0.227 187 L C 0.733 177.615 176.870 0.019 0.000 1.146 187 L CA 0.377 55.228 54.840 0.019 0.000 0.858 187 L CB 0.038 42.113 42.059 0.027 0.000 0.969 187 L HN -0.074 nan 8.230 nan 0.000 0.451 188 R N 0.432 120.929 120.500 -0.004 0.000 2.486 188 R HA 0.185 4.526 4.340 0.003 0.000 0.286 188 R C -0.033 176.267 176.300 0.000 0.000 0.999 188 R CA -0.687 55.404 56.100 -0.015 0.000 0.993 188 R CB 0.800 31.011 30.300 -0.149 0.000 1.084 188 R HN -0.125 nan 8.270 nan 0.000 0.487 189 N N 3.146 121.866 118.700 0.034 0.000 2.402 189 N HA 0.024 4.766 4.740 0.003 0.000 0.252 189 N C 0.165 175.684 175.510 0.015 0.000 1.118 189 N CA 0.035 53.104 53.050 0.032 0.000 0.945 189 N CB 0.806 39.327 38.487 0.057 0.000 1.147 189 N HN 0.511 nan 8.380 nan 0.000 0.495 190 M N 1.351 120.950 119.600 -0.002 0.000 2.428 190 M HA 0.090 4.572 4.480 0.003 0.000 0.239 190 M C 1.171 177.472 176.300 0.002 0.000 1.121 190 M CA 0.204 55.498 55.300 -0.010 0.000 1.019 190 M CB -0.626 31.959 32.600 -0.023 0.000 1.485 190 M HN 0.323 nan 8.290 nan 0.000 0.484 191 S N 2.145 117.851 115.700 0.009 0.000 2.547 191 S HA -0.037 4.434 4.470 0.003 0.000 0.235 191 S C 0.574 175.183 174.600 0.015 0.000 0.980 191 S CA 0.568 58.775 58.200 0.011 0.000 0.941 191 S CB -0.502 62.706 63.200 0.013 0.000 0.763 191 S HN 0.750 nan 8.310 nan 0.000 0.532 192 N N -0.863 117.849 118.700 0.021 0.000 3.277 192 N HA 0.194 4.936 4.740 0.003 0.000 0.278 192 N C -1.153 174.377 175.510 0.034 0.000 1.544 192 N CA -0.823 52.243 53.050 0.027 0.000 0.869 192 N CB 0.338 38.844 38.487 0.030 0.000 1.584 192 N HN -0.323 nan 8.380 nan 0.000 0.564 193 Q N -0.008 119.817 119.800 0.041 0.000 2.237 193 Q HA 0.368 4.709 4.340 0.003 0.000 0.252 193 Q C 0.305 176.348 176.000 0.072 0.000 0.877 193 Q CA 0.009 55.844 55.803 0.052 0.000 1.011 193 Q CB -0.035 28.734 28.738 0.051 0.000 1.118 193 Q HN 0.639 nan 8.270 nan 0.000 0.458 194 L N -1.265 120.003 121.223 0.074 0.000 2.529 194 L HA 0.162 4.504 4.340 0.003 0.000 0.223 194 L C 1.101 178.042 176.870 0.118 0.000 1.113 194 L CA 0.532 55.423 54.840 0.085 0.000 0.861 194 L CB 0.023 42.122 42.059 0.067 0.000 1.012 194 L HN 0.398 nan 8.230 nan 0.000 0.461 195 G N 1.140 110.028 108.800 0.146 0.000 2.176 195 G HA2 -0.262 3.700 3.960 0.003 0.000 0.252 195 G HA3 -0.262 3.700 3.960 0.003 0.000 0.252 195 G C 0.148 175.274 174.900 0.376 0.000 1.024 195 G CA -0.010 45.240 45.100 0.249 0.000 0.755 195 G HN 0.228 nan 8.290 nan 0.000 0.507 196 L N -0.633 120.754 121.223 0.273 0.000 2.439 196 L HA 0.620 4.962 4.340 0.003 0.000 0.259 196 L C 1.231 178.298 176.870 0.328 0.000 1.129 196 L CA -1.024 54.007 54.840 0.318 0.000 0.803 196 L CB 0.807 42.968 42.059 0.170 0.000 1.161 196 L HN 0.015 nan 8.230 nan 0.000 0.462 197 L N 1.343 122.760 121.223 0.323 0.000 2.350 197 L HA 0.433 4.774 4.340 0.003 0.000 0.275 197 L C 0.530 177.455 176.870 0.092 0.000 1.099 197 L CA -0.465 54.460 54.840 0.141 0.000 0.808 197 L CB 1.356 43.427 42.059 0.020 0.000 1.149 197 L HN 0.703 nan 8.230 nan 0.000 0.442 198 A N 2.815 125.667 122.820 0.052 0.000 2.462 198 A HA 0.455 4.777 4.320 0.003 0.000 0.243 198 A C -0.112 177.485 177.584 0.022 0.000 1.076 198 A CA -0.271 51.787 52.037 0.035 0.000 0.773 198 A CB 0.376 19.391 19.000 0.025 0.000 1.010 198 A HN 0.584 nan 8.150 nan 0.000 0.493 199 V N 1.272 121.195 119.914 0.016 0.000 3.103 199 V HA 0.501 4.623 4.120 0.003 0.000 0.318 199 V C 0.368 176.453 176.094 -0.014 0.000 1.114 199 V CA -1.377 60.922 62.300 -0.001 0.000 1.020 199 V CB 1.609 33.433 31.823 0.003 0.000 1.085 199 V HN 0.891 nan 8.190 nan 0.000 0.446 200 N N 1.879 120.557 118.700 -0.036 0.000 2.447 200 N HA 0.037 4.779 4.740 0.003 0.000 0.263 200 N C 0.362 175.853 175.510 -0.032 0.000 1.226 200 N CA 0.081 53.088 53.050 -0.072 0.000 0.906 200 N CB 1.135 39.556 38.487 -0.110 0.000 1.060 200 N HN 0.742 nan 8.380 nan 0.000 0.468 201 Q N 2.829 122.612 119.800 -0.028 0.000 2.319 201 Q HA 0.118 4.459 4.340 0.003 0.000 0.202 201 Q C 0.715 176.675 176.000 -0.067 0.000 0.896 201 Q CA 0.443 56.230 55.803 -0.027 0.000 0.942 201 Q CB 0.499 29.232 28.738 -0.009 0.000 1.083 201 Q HN 0.614 nan 8.270 nan 0.000 0.510 202 R N -1.294 119.146 120.500 -0.100 0.000 2.394 202 R HA 0.267 4.609 4.340 0.003 0.000 0.220 202 R C -0.306 175.590 176.300 -0.674 0.000 0.887 202 R CA 0.257 56.153 56.100 -0.340 0.000 1.034 202 R CB 1.063 31.190 30.300 -0.288 0.000 1.179 202 R HN -0.023 nan 8.270 nan 0.000 0.561 203 F N 0.136 120.105 119.950 0.032 0.000 2.619 203 F HA 0.403 4.932 4.527 0.003 0.000 0.308 203 F C -0.375 175.432 175.800 0.010 0.000 1.097 203 F CA -0.854 57.173 58.000 0.044 0.000 0.953 203 F CB 2.073 41.131 39.000 0.096 0.000 1.287 203 F HN -0.326 nan 8.300 nan 0.000 0.446 204 Q N 0.393 120.327 119.800 0.223 0.000 2.423 204 Q HA 0.363 4.705 4.340 0.003 0.000 0.278 204 Q C -1.813 174.251 176.000 0.107 0.000 1.097 204 Q CA -1.091 54.782 55.803 0.118 0.000 0.809 204 Q CB 2.933 31.712 28.738 0.067 0.000 1.391 204 Q HN 0.520 nan 8.270 nan 0.000 0.428 205 D N 1.771 122.204 120.400 0.054 0.000 2.485 205 D HA 0.143 4.785 4.640 0.003 0.000 0.229 205 D C -0.754 175.557 176.300 0.017 0.000 1.101 205 D CA -0.189 53.829 54.000 0.030 0.000 0.906 205 D CB -0.042 40.756 40.800 -0.003 0.000 1.019 205 D HN 0.491 nan 8.370 nan 0.000 0.516 206 N N 3.400 122.115 118.700 0.025 0.000 2.725 206 N HA -0.179 4.563 4.740 0.003 0.000 0.251 206 N C 0.968 176.486 175.510 0.013 0.000 1.031 206 N CA 1.309 54.369 53.050 0.016 0.000 0.720 206 N CB -1.335 37.153 38.487 0.002 0.000 0.930 206 N HN 0.834 nan 8.380 nan 0.000 0.543 207 G N -1.414 107.399 108.800 0.021 0.000 2.143 207 G HA2 -0.353 3.609 3.960 0.003 0.000 0.249 207 G HA3 -0.353 3.609 3.960 0.003 0.000 0.249 207 G C 0.153 175.059 174.900 0.010 0.000 0.981 207 G CA 0.644 45.753 45.100 0.016 0.000 0.665 207 G HN 0.624 nan 8.290 nan 0.000 0.528 208 R N -0.206 120.300 120.500 0.009 0.000 2.873 208 R HA 0.764 5.106 4.340 0.003 0.000 0.264 208 R C 0.424 176.724 176.300 0.000 0.000 1.026 208 R CA -0.309 55.791 56.100 -0.000 0.000 1.002 208 R CB 1.354 31.648 30.300 -0.010 0.000 1.174 208 R HN 0.509 nan 8.270 nan 0.000 0.488 209 A N 2.141 124.956 122.820 -0.009 0.000 2.440 209 A HA 0.333 4.655 4.320 0.003 0.000 0.251 209 A C -0.176 177.383 177.584 -0.043 0.000 1.089 209 A CA -0.106 51.922 52.037 -0.014 0.000 0.779 209 A CB 0.153 19.146 19.000 -0.012 0.000 1.022 209 A HN 0.505 nan 8.150 nan 0.000 0.492 210 L N 1.660 122.857 121.223 -0.043 0.000 2.331 210 L HA 0.449 4.790 4.340 0.003 0.000 0.268 210 L C -0.107 176.689 176.870 -0.124 0.000 1.015 210 L CA -0.866 53.909 54.840 -0.108 0.000 0.807 210 L CB 1.275 43.317 42.059 -0.028 0.000 1.293 210 L HN 0.615 nan 8.230 nan 0.000 0.451 211 L N 2.463 123.541 121.223 -0.241 0.000 2.439 211 L HA 0.227 4.568 4.340 0.003 0.000 0.269 211 L C -1.990 174.915 176.870 0.059 0.000 1.179 211 L CA -1.566 53.212 54.840 -0.102 0.000 0.828 211 L CB 0.118 42.068 42.059 -0.181 0.000 1.106 211 L HN 0.323 nan 8.230 nan 0.000 0.467 212 P HA 0.015 nan 4.420 nan 0.000 0.272 212 P C -0.712 176.636 177.300 0.079 0.000 1.230 212 P CA 0.007 63.107 63.100 -0.001 0.000 0.788 212 P CB 0.395 32.115 31.700 0.033 0.000 0.949 213 F N 0.179 120.206 119.950 0.130 0.000 2.410 213 F HA 0.142 4.671 4.527 0.003 0.000 0.334 213 F C 1.598 177.405 175.800 0.012 0.000 1.134 213 F CA -0.057 57.950 58.000 0.012 0.000 1.227 213 F CB 0.446 39.424 39.000 -0.036 0.000 1.194 213 F HN 0.241 nan 8.300 nan 0.000 0.571 214 D N 0.776 121.299 120.400 0.205 0.000 2.387 214 D HA 0.085 4.727 4.640 0.003 0.000 0.255 214 D C -0.991 175.333 176.300 0.039 0.000 1.081 214 D CA -0.318 53.740 54.000 0.098 0.000 0.994 214 D CB 1.070 41.912 40.800 0.071 0.000 1.127 214 D HN 0.341 nan 8.370 nan 0.000 0.513 215 N N 2.260 120.964 118.700 0.005 0.000 2.800 215 N HA 0.233 4.975 4.740 0.003 0.000 0.240 215 N C -1.141 174.323 175.510 -0.077 0.000 1.096 215 N CA -0.261 52.762 53.050 -0.044 0.000 0.877 215 N CB 0.041 38.501 38.487 -0.045 0.000 1.138 215 N HN 0.332 nan 8.380 nan 0.000 0.509 216 L N 1.968 123.142 121.223 -0.082 0.000 2.334 216 L HA 0.383 4.725 4.340 0.003 0.000 0.275 216 L C 1.522 178.329 176.870 -0.104 0.000 1.036 216 L CA -0.853 53.947 54.840 -0.066 0.000 0.807 216 L CB 1.297 43.328 42.059 -0.047 0.000 1.231 216 L HN 0.422 nan 8.230 nan 0.000 0.438 217 H N -0.212 118.823 119.070 -0.059 0.000 2.293 217 H HA -0.075 4.483 4.556 0.003 0.000 0.300 217 H C -0.079 175.208 175.328 -0.069 0.000 1.082 217 H CA 1.685 57.700 56.048 -0.056 0.000 1.308 217 H CB 0.222 29.955 29.762 -0.050 0.000 1.375 217 H HN 0.504 nan 8.280 nan 0.000 0.495 218 D N 1.013 121.442 120.400 0.048 0.000 2.517 218 D HA 0.011 4.653 4.640 0.003 0.000 0.301 218 D C -0.758 175.486 176.300 -0.093 0.000 1.202 218 D CA -0.137 53.845 54.000 -0.031 0.000 0.910 218 D CB 0.533 41.312 40.800 -0.035 0.000 1.021 218 D HN 0.365 nan 8.370 nan 0.000 0.499 219 D N 2.851 123.191 120.400 -0.100 0.000 2.426 219 D HA -0.026 4.616 4.640 0.003 0.000 0.261 219 D C -1.098 175.101 176.300 -0.169 0.000 1.245 219 D CA -1.032 52.888 54.000 -0.133 0.000 0.917 219 D CB 1.735 42.460 40.800 -0.124 0.000 1.123 219 D HN 0.115 nan 8.370 nan 0.000 0.508 220 P HA -0.090 nan 4.420 nan 0.000 0.219 220 P C 1.559 178.752 177.300 -0.178 0.000 1.150 220 P CA 0.425 63.313 63.100 -0.354 0.000 0.814 220 P CB 0.101 31.288 31.700 -0.856 0.000 0.787 221 c N -0.148 118.397 118.600 -0.092 0.000 2.425 221 c HA -0.068 4.504 4.570 0.003 0.000 0.277 221 c C 2.998 177.099 174.090 0.018 0.000 1.280 221 c CA 0.471 56.833 56.329 0.055 0.000 1.744 221 c CB -1.930 40.612 42.510 0.053 0.000 1.989 221 c HN 0.177 nan 8.230 nan 0.000 0.491 222 L N 0.387 121.570 121.223 -0.067 0.000 2.131 222 L HA -0.157 4.185 4.340 0.003 0.000 0.210 222 L C 2.379 179.204 176.870 -0.074 0.000 1.092 222 L CA 1.325 56.111 54.840 -0.089 0.000 0.759 222 L CB -0.546 41.445 42.059 -0.114 0.000 0.903 222 L HN 0.408 nan 8.230 nan 0.000 0.435 223 L N -0.507 120.682 121.223 -0.056 0.000 2.376 223 L HA -0.108 4.234 4.340 0.003 0.000 0.219 223 L C 2.559 179.427 176.870 -0.004 0.000 1.133 223 L CA 1.250 56.065 54.840 -0.042 0.000 0.816 223 L CB -0.883 41.150 42.059 -0.044 0.000 0.933 223 L HN 0.429 nan 8.230 nan 0.000 0.449 224 T N -3.649 110.939 114.554 0.057 0.000 3.085 224 T HA -0.055 4.297 4.350 0.003 0.000 0.263 224 T C 0.804 175.503 174.700 -0.001 0.000 1.127 224 T CA 0.327 62.518 62.100 0.151 0.000 1.103 224 T CB -0.113 68.973 68.868 0.363 0.000 0.921 224 T HN 0.248 nan 8.240 nan 0.000 0.510 225 N N 0.206 118.777 118.700 -0.215 0.000 3.261 225 N HA 0.132 4.873 4.740 0.003 0.000 0.227 225 N C 0.309 175.613 175.510 -0.345 0.000 1.338 225 N CA -0.425 52.336 53.050 -0.483 0.000 0.833 225 N CB 1.122 38.833 38.487 -1.293 0.000 1.606 225 N HN -0.141 nan 8.380 nan 0.000 0.649 226 R N 0.676 121.039 120.500 -0.229 0.000 2.081 226 R HA -0.073 4.269 4.340 0.003 0.000 0.235 226 R C 1.853 178.051 176.300 -0.170 0.000 1.131 226 R CA 1.913 57.914 56.100 -0.166 0.000 0.960 226 R CB -1.052 29.177 30.300 -0.118 0.000 0.856 226 R HN 0.679 nan 8.270 nan 0.000 0.436 227 S N 0.398 115.982 115.700 -0.193 0.000 2.461 227 S HA 0.088 4.560 4.470 0.003 0.000 0.228 227 S C 2.104 176.609 174.600 -0.158 0.000 1.005 227 S CA 0.675 58.783 58.200 -0.155 0.000 0.942 227 S CB 0.006 63.122 63.200 -0.140 0.000 0.776 227 S HN 0.311 nan 8.310 nan 0.000 0.514 228 A N 2.006 124.683 122.820 -0.237 0.000 1.930 228 A HA 0.160 4.482 4.320 0.003 0.000 0.217 228 A C 1.386 178.898 177.584 -0.120 0.000 1.175 228 A CA 0.882 52.806 52.037 -0.189 0.000 0.627 228 A CB -0.628 18.190 19.000 -0.304 0.000 0.815 228 A HN 0.590 nan 8.150 nan 0.000 0.443 229 R N -1.710 118.701 120.500 -0.148 0.000 3.525 229 R HA -0.131 4.211 4.340 0.003 0.000 0.276 229 R C -0.970 175.220 176.300 -0.185 0.000 1.116 229 R CA 0.682 56.699 56.100 -0.138 0.000 0.745 229 R CB -1.901 28.339 30.300 -0.099 0.000 1.185 229 R HN 0.374 nan 8.270 nan 0.000 0.454 230 I N 2.064 122.523 120.570 -0.184 0.000 2.297 230 I HA 0.237 4.409 4.170 0.003 0.000 0.291 230 I C -1.204 174.693 176.117 -0.367 0.000 1.033 230 I CA -2.725 58.389 61.300 -0.310 0.000 1.253 230 I CB 0.477 38.411 38.000 -0.109 0.000 1.396 230 I HN -0.066 nan 8.210 nan 0.000 0.476 231 P HA 0.133 nan 4.420 nan 0.000 0.275 231 P C -0.157 176.923 177.300 -0.366 0.000 1.266 231 P CA -0.365 62.465 63.100 -0.449 0.000 0.793 231 P CB 0.825 32.224 31.700 -0.502 0.000 1.074 232 c N -0.159 118.334 118.600 -0.178 0.000 2.700 232 c HA 0.255 4.827 4.570 0.003 0.000 0.397 232 c C 0.961 175.021 174.090 -0.050 0.000 1.301 232 c CA -0.027 56.258 56.329 -0.072 0.000 2.219 232 c CB -1.454 41.077 42.510 0.034 0.000 2.699 232 c HN 0.366 nan 8.230 nan 0.000 0.669 233 F N 1.226 121.287 119.950 0.184 0.000 2.371 233 F HA 0.482 5.011 4.527 0.003 0.000 0.329 233 F C 0.321 176.156 175.800 0.059 0.000 1.107 233 F CA -0.529 57.559 58.000 0.146 0.000 1.137 233 F CB 0.450 39.478 39.000 0.046 0.000 1.214 233 F HN 0.286 nan 8.300 nan 0.000 0.536 234 L N 2.511 123.881 121.223 0.245 0.000 2.282 234 L HA 0.786 5.128 4.340 0.003 0.000 0.288 234 L C -0.455 176.451 176.870 0.060 0.000 1.033 234 L CA -0.037 54.874 54.840 0.119 0.000 0.807 234 L CB 0.352 42.471 42.059 0.101 0.000 1.209 234 L HN 0.715 nan 8.230 nan 0.000 0.423 235 A N 3.066 125.889 122.820 0.005 0.000 2.533 235 A HA 0.633 4.955 4.320 0.003 0.000 0.293 235 A C 0.773 178.356 177.584 -0.001 0.000 1.228 235 A CA -0.118 51.896 52.037 -0.039 0.000 0.689 235 A CB 0.331 19.212 19.000 -0.198 0.000 1.303 235 A HN 0.807 nan 8.150 nan 0.000 0.444 236 G N -0.891 107.923 108.800 0.024 0.000 2.448 236 G HA2 0.145 4.107 3.960 0.003 0.000 0.219 236 G HA3 0.145 4.107 3.960 0.003 0.000 0.219 236 G C 0.278 175.230 174.900 0.086 0.000 1.127 236 G CA 1.627 46.765 45.100 0.063 0.000 0.766 236 G HN 0.876 nan 8.290 nan 0.000 0.552 237 D N -2.153 118.302 120.400 0.092 0.000 2.457 237 D HA 0.401 5.042 4.640 0.003 0.000 0.240 237 D C 1.538 177.860 176.300 0.036 0.000 1.041 237 D CA -0.050 54.006 54.000 0.094 0.000 0.861 237 D CB 1.470 42.373 40.800 0.171 0.000 1.394 237 D HN -0.056 nan 8.370 nan 0.000 0.473 238 T N 0.165 114.752 114.554 0.054 0.000 3.113 238 T HA 0.005 4.356 4.350 0.003 0.000 0.263 238 T C 1.167 175.907 174.700 0.068 0.000 1.143 238 T CA 0.571 62.700 62.100 0.049 0.000 1.090 238 T CB -0.110 68.786 68.868 0.047 0.000 0.922 238 T HN 0.382 nan 8.240 nan 0.000 0.521 239 R N 1.075 121.618 120.500 0.070 0.000 2.507 239 R HA 0.271 4.613 4.340 0.003 0.000 0.298 239 R C 2.341 178.667 176.300 0.044 0.000 0.999 239 R CA 0.437 56.596 56.100 0.097 0.000 1.082 239 R CB 0.185 30.557 30.300 0.120 0.000 1.246 239 R HN 0.542 nan 8.270 nan 0.000 0.553 240 S N -0.246 115.403 115.700 -0.085 0.000 2.419 240 S HA -0.137 4.335 4.470 0.003 0.000 0.235 240 S C 1.550 176.145 174.600 -0.009 0.000 1.019 240 S CA 1.456 59.498 58.200 -0.262 0.000 0.982 240 S CB -0.034 62.765 63.200 -0.669 0.000 0.789 240 S HN 0.131 nan 8.310 nan 0.000 0.490 241 S N 0.939 116.696 115.700 0.094 0.000 2.575 241 S HA 0.200 4.672 4.470 0.003 0.000 0.215 241 S C 1.479 176.056 174.600 -0.038 0.000 0.966 241 S CA -0.054 58.245 58.200 0.165 0.000 0.911 241 S CB -0.062 63.315 63.200 0.295 0.000 0.780 241 S HN 0.519 nan 8.310 nan 0.000 0.514 242 E N 2.102 122.182 120.200 -0.200 0.000 2.130 242 E HA -0.152 4.200 4.350 0.003 0.000 0.196 242 E C 0.667 177.072 176.600 -0.326 0.000 0.998 242 E CA 0.962 56.966 56.400 -0.661 0.000 0.806 242 E CB 0.056 29.556 29.700 -0.334 0.000 0.738 242 E HN 0.653 nan 8.360 nan 0.000 0.459 243 M N -3.082 116.475 119.600 -0.073 0.000 2.433 243 M HA 0.384 4.866 4.480 0.003 0.000 0.290 243 M C -2.587 173.711 176.300 -0.004 0.000 1.173 243 M CA -1.867 53.432 55.300 -0.001 0.000 0.905 243 M CB 2.378 35.023 32.600 0.074 0.000 1.692 243 M HN -0.401 nan 8.290 nan 0.000 0.462 244 P HA -0.161 nan 4.420 nan 0.000 0.217 244 P C 0.426 177.712 177.300 -0.023 0.000 1.148 244 P CA 1.726 64.802 63.100 -0.040 0.000 0.828 244 P CB 0.164 31.803 31.700 -0.102 0.000 0.783 245 E N -1.002 119.196 120.200 -0.004 0.000 2.107 245 E HA -0.125 4.227 4.350 0.003 0.000 0.191 245 E C 1.824 178.445 176.600 0.034 0.000 0.982 245 E CA 0.643 57.054 56.400 0.019 0.000 0.809 245 E CB -1.024 28.702 29.700 0.043 0.000 0.756 245 E HN 0.155 nan 8.360 nan 0.000 0.459 246 L N 0.613 121.868 121.223 0.054 0.000 2.056 246 L HA -0.099 4.243 4.340 0.003 0.000 0.207 246 L C 1.932 178.887 176.870 0.141 0.000 1.078 246 L CA 1.837 56.736 54.840 0.099 0.000 0.749 246 L CB -0.780 41.354 42.059 0.125 0.000 0.901 246 L HN 0.059 nan 8.230 nan 0.000 0.433 247 T N -0.770 113.829 114.554 0.076 0.000 2.759 247 T HA -0.166 4.185 4.350 0.003 0.000 0.269 247 T C 1.961 176.631 174.700 -0.049 0.000 1.042 247 T CA 1.649 63.749 62.100 0.001 0.000 1.140 247 T CB -0.367 68.465 68.868 -0.060 0.000 0.864 247 T HN 0.425 nan 8.240 nan 0.000 0.455 248 S N 1.087 116.762 115.700 -0.041 0.000 2.382 248 S HA -0.042 4.430 4.470 0.003 0.000 0.228 248 S C 2.087 176.664 174.600 -0.037 0.000 1.027 248 S CA 0.938 59.105 58.200 -0.056 0.000 0.991 248 S CB -0.266 62.911 63.200 -0.038 0.000 0.823 248 S HN 0.316 nan 8.310 nan 0.000 0.469 249 M N 0.871 120.462 119.600 -0.015 0.000 2.132 249 M HA -0.023 4.459 4.480 0.003 0.000 0.263 249 M C 1.902 178.153 176.300 -0.081 0.000 1.065 249 M CA 1.432 56.705 55.300 -0.046 0.000 1.122 249 M CB -1.635 30.931 32.600 -0.057 0.000 1.365 249 M HN 0.371 nan 8.290 nan 0.000 0.411 250 H N -0.157 118.872 119.070 -0.069 0.000 2.353 250 H HA -0.068 4.489 4.556 0.003 0.000 0.300 250 H C 1.920 177.174 175.328 -0.123 0.000 1.090 250 H CA 2.066 58.059 56.048 -0.091 0.000 1.327 250 H CB -0.206 29.500 29.762 -0.093 0.000 1.383 250 H HN 0.351 nan 8.280 nan 0.000 0.508 251 T N 1.560 116.098 114.554 -0.026 0.000 2.777 251 T HA -0.114 4.238 4.350 0.003 0.000 0.266 251 T C 2.215 176.875 174.700 -0.067 0.000 1.040 251 T CA 0.790 62.832 62.100 -0.098 0.000 1.141 251 T CB -0.429 68.337 68.868 -0.170 0.000 0.868 251 T HN 0.076 nan 8.240 nan 0.000 0.444 252 L N 1.060 122.249 121.223 -0.057 0.000 1.989 252 L HA -0.002 4.339 4.340 0.003 0.000 0.211 252 L C 2.182 179.027 176.870 -0.041 0.000 1.071 252 L CA 1.667 56.479 54.840 -0.046 0.000 0.749 252 L CB -0.665 41.369 42.059 -0.042 0.000 0.890 252 L HN 0.240 nan 8.230 nan 0.000 0.431 253 L N -1.299 119.894 121.223 -0.051 0.000 2.093 253 L HA -0.195 4.146 4.340 0.003 0.000 0.208 253 L C 2.521 179.372 176.870 -0.031 0.000 1.085 253 L CA 1.171 55.983 54.840 -0.047 0.000 0.755 253 L CB -0.588 41.421 42.059 -0.082 0.000 0.904 253 L HN 0.388 nan 8.230 nan 0.000 0.435 254 L N 0.010 121.205 121.223 -0.046 0.000 2.042 254 L HA -0.224 4.118 4.340 0.003 0.000 0.210 254 L C 2.785 179.673 176.870 0.030 0.000 1.076 254 L CA 1.649 56.470 54.840 -0.032 0.000 0.749 254 L CB -0.271 41.758 42.059 -0.050 0.000 0.893 254 L HN 0.083 nan 8.230 nan 0.000 0.432 255 R N -0.596 119.905 120.500 0.002 0.000 2.075 255 R HA -0.188 4.154 4.340 0.003 0.000 0.232 255 R C 2.249 178.556 176.300 0.011 0.000 1.126 255 R CA 1.371 57.474 56.100 0.006 0.000 0.963 255 R CB -0.386 29.904 30.300 -0.017 0.000 0.858 255 R HN 0.384 nan 8.270 nan 0.000 0.435 256 E N 0.304 120.508 120.200 0.006 0.000 2.110 256 E HA -0.229 4.122 4.350 0.003 0.000 0.193 256 E C 1.717 178.323 176.600 0.010 0.000 0.988 256 E CA 1.610 58.005 56.400 -0.008 0.000 0.804 256 E CB -0.159 29.531 29.700 -0.017 0.000 0.745 256 E HN 0.419 nan 8.360 nan 0.000 0.458 257 H N 0.107 119.173 119.070 -0.008 0.000 2.290 257 H HA -0.078 4.480 4.556 0.003 0.000 0.298 257 H C 1.626 176.972 175.328 0.030 0.000 1.087 257 H CA 2.435 58.503 56.048 0.035 0.000 1.291 257 H CB -0.228 29.576 29.762 0.070 0.000 1.369 257 H HN 0.147 nan 8.280 nan 0.000 0.492 258 N N 0.273 118.986 118.700 0.022 0.000 2.166 258 N HA -0.129 4.612 4.740 0.003 0.000 0.186 258 N C 2.034 177.503 175.510 -0.069 0.000 1.019 258 N CA 1.039 54.077 53.050 -0.019 0.000 0.856 258 N CB -0.394 38.135 38.487 0.069 0.000 0.993 258 N HN 0.398 nan 8.380 nan 0.000 0.426 259 R N 0.683 121.148 120.500 -0.059 0.000 2.081 259 R HA 0.010 4.352 4.340 0.003 0.000 0.235 259 R C 2.025 178.262 176.300 -0.104 0.000 1.131 259 R CA 0.835 56.895 56.100 -0.068 0.000 0.960 259 R CB -0.198 30.067 30.300 -0.059 0.000 0.856 259 R HN 0.193 nan 8.270 nan 0.000 0.436 260 L N -0.136 121.000 121.223 -0.145 0.000 2.056 260 L HA -0.091 4.251 4.340 0.003 0.000 0.207 260 L C 2.656 179.429 176.870 -0.162 0.000 1.078 260 L CA 1.205 55.937 54.840 -0.180 0.000 0.749 260 L CB -0.457 41.480 42.059 -0.204 0.000 0.901 260 L HN 0.272 nan 8.230 nan 0.000 0.433 261 A N -0.612 122.087 122.820 -0.203 0.000 1.933 261 A HA -0.185 4.137 4.320 0.003 0.000 0.218 261 A C 2.344 179.906 177.584 -0.037 0.000 1.175 261 A CA 2.236 54.200 52.037 -0.122 0.000 0.628 261 A CB -0.803 18.094 19.000 -0.172 0.000 0.814 261 A HN 0.378 nan 8.150 nan 0.000 0.444 262 T N -0.130 114.393 114.554 -0.052 0.000 2.701 262 T HA -0.123 4.229 4.350 0.003 0.000 0.263 262 T C 1.801 176.481 174.700 -0.034 0.000 1.040 262 T CA 1.535 63.619 62.100 -0.027 0.000 1.147 262 T CB -0.248 68.603 68.868 -0.029 0.000 0.865 262 T HN 0.618 nan 8.240 nan 0.000 0.426 263 E N 0.757 120.921 120.200 -0.060 0.000 2.077 263 E HA -0.071 4.281 4.350 0.003 0.000 0.193 263 E C 2.291 178.850 176.600 -0.068 0.000 0.989 263 E CA 0.852 57.210 56.400 -0.071 0.000 0.800 263 E CB -0.307 29.331 29.700 -0.104 0.000 0.746 263 E HN 0.417 nan 8.360 nan 0.000 0.452 264 L N 0.868 122.060 121.223 -0.051 0.000 2.083 264 L HA -0.211 4.131 4.340 0.003 0.000 0.209 264 L C 2.543 179.407 176.870 -0.009 0.000 1.083 264 L CA 1.095 55.932 54.840 -0.005 0.000 0.752 264 L CB -0.338 41.816 42.059 0.159 0.000 0.899 264 L HN 0.036 nan 8.230 nan 0.000 0.433 265 K N -0.022 120.398 120.400 0.033 0.000 2.209 265 K HA -0.107 4.215 4.320 0.003 0.000 0.204 265 K C 2.037 178.623 176.600 -0.025 0.000 1.048 265 K CA 1.528 57.837 56.287 0.037 0.000 0.940 265 K CB -0.094 32.435 32.500 0.049 0.000 0.729 265 K HN 0.076 nan 8.250 nan 0.000 0.451 266 S N 0.220 115.893 115.700 -0.045 0.000 2.377 266 S HA 0.067 4.538 4.470 0.003 0.000 0.223 266 S C 1.560 176.106 174.600 -0.089 0.000 1.030 266 S CA 0.737 58.904 58.200 -0.055 0.000 0.970 266 S CB -0.138 63.034 63.200 -0.047 0.000 0.830 266 S HN 0.226 nan 8.310 nan 0.000 0.473 267 L N 1.268 122.418 121.223 -0.123 0.000 2.156 267 L HA 0.050 4.392 4.340 0.003 0.000 0.208 267 L C -0.053 176.659 176.870 -0.264 0.000 1.095 267 L CA 1.090 55.832 54.840 -0.163 0.000 0.770 267 L CB -0.373 41.593 42.059 -0.156 0.000 0.914 267 L HN 0.285 nan 8.230 nan 0.000 0.439 268 N N -0.513 117.964 118.700 -0.371 0.000 2.762 268 N HA 0.193 4.935 4.740 0.003 0.000 0.252 268 N C -2.018 173.329 175.510 -0.271 0.000 1.269 268 N CA -1.069 51.650 53.050 -0.552 0.000 0.799 268 N CB 1.523 39.117 38.487 -1.488 0.000 1.173 268 N HN -0.077 nan 8.380 nan 0.000 0.516 269 P HA -0.064 nan 4.420 nan 0.000 0.216 269 P C 1.261 178.581 177.300 0.033 0.000 1.150 269 P CA 1.136 64.217 63.100 -0.031 0.000 0.837 269 P CB 0.522 32.204 31.700 -0.030 0.000 0.786 270 R N -2.151 118.370 120.500 0.035 0.000 2.148 270 R HA -0.072 4.270 4.340 0.003 0.000 0.227 270 R C 0.330 176.785 176.300 0.259 0.000 1.103 270 R CA 0.367 56.540 56.100 0.121 0.000 0.983 270 R CB -0.434 29.936 30.300 0.117 0.000 0.874 270 R HN 0.235 nan 8.270 nan 0.000 0.451 271 W N 3.644 124.963 121.300 0.032 0.000 2.443 271 W HA -0.059 4.603 4.660 0.004 0.000 0.335 271 W C 0.528 177.069 176.519 0.036 0.000 1.382 271 W CA -0.843 56.524 57.345 0.037 0.000 1.305 271 W CB -0.527 28.960 29.460 0.045 0.000 1.283 271 W HN 0.224 nan 8.180 nan 0.000 0.567 272 D N 0.582 121.092 120.400 0.183 0.000 2.414 272 D HA 0.249 4.891 4.640 0.003 0.000 0.259 272 D C 1.589 177.949 176.300 0.100 0.000 1.269 272 D CA -0.027 54.040 54.000 0.112 0.000 1.028 272 D CB -0.231 40.605 40.800 0.061 0.000 1.093 272 D HN 0.348 nan 8.370 nan 0.000 0.545 273 G N -0.851 107.996 108.800 0.078 0.000 2.440 273 G HA2 -0.354 3.608 3.960 0.003 0.000 0.218 273 G HA3 -0.354 3.608 3.960 0.003 0.000 0.218 273 G C 1.358 176.313 174.900 0.093 0.000 1.154 273 G CA 1.246 46.397 45.100 0.086 0.000 0.767 273 G HN 0.625 nan 8.290 nan 0.000 0.552 274 E N 0.425 120.652 120.200 0.044 0.000 2.077 274 E HA -0.133 4.219 4.350 0.003 0.000 0.193 274 E C 2.465 179.085 176.600 0.034 0.000 0.989 274 E CA 1.173 57.598 56.400 0.041 0.000 0.800 274 E CB -0.221 29.473 29.700 -0.010 0.000 0.746 274 E HN 0.303 nan 8.360 nan 0.000 0.452 275 R N -0.114 120.345 120.500 -0.069 0.000 2.075 275 R HA 0.052 4.394 4.340 0.003 0.000 0.232 275 R C 2.272 178.427 176.300 -0.241 0.000 1.126 275 R CA 1.338 57.271 56.100 -0.278 0.000 0.963 275 R CB -0.561 29.446 30.300 -0.489 0.000 0.858 275 R HN 0.315 nan 8.270 nan 0.000 0.435 276 L N -0.815 120.406 121.223 -0.003 0.000 2.056 276 L HA -0.146 4.195 4.340 0.003 0.000 0.207 276 L C 2.202 179.126 176.870 0.089 0.000 1.078 276 L CA 1.571 56.478 54.840 0.113 0.000 0.749 276 L CB -0.701 41.467 42.059 0.181 0.000 0.901 276 L HN 0.230 nan 8.230 nan 0.000 0.433 277 Y N 0.699 121.027 120.300 0.045 0.000 2.097 277 Y HA -0.310 4.241 4.550 0.002 0.000 0.282 277 Y C 2.795 178.740 175.900 0.076 0.000 1.152 277 Y CA 1.662 59.852 58.100 0.149 0.000 1.136 277 Y CB -0.140 38.391 38.460 0.119 0.000 0.975 277 Y HN 0.130 nan 8.280 nan 0.000 0.498 278 Q N 0.367 120.130 119.800 -0.063 0.000 2.124 278 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 278 Q C 2.063 177.922 176.000 -0.236 0.000 0.977 278 Q CA 1.597 57.254 55.803 -0.245 0.000 0.850 278 Q CB -0.294 28.371 28.738 -0.123 0.000 0.901 278 Q HN 0.637 nan 8.270 nan 0.000 0.429 279 E N 0.448 120.551 120.200 -0.161 0.000 2.106 279 E HA -0.068 4.284 4.350 0.003 0.000 0.192 279 E C 1.882 178.491 176.600 0.014 0.000 0.984 279 E CA 0.971 57.349 56.400 -0.037 0.000 0.806 279 E CB -0.068 29.630 29.700 -0.003 0.000 0.750 279 E HN 0.297 nan 8.360 nan 0.000 0.458 280 A N 1.582 124.362 122.820 -0.067 0.000 1.898 280 A HA -0.169 4.153 4.320 0.003 0.000 0.216 280 A C 2.213 179.802 177.584 0.007 0.000 1.181 280 A CA 1.542 53.513 52.037 -0.110 0.000 0.620 280 A CB -0.471 18.277 19.000 -0.421 0.000 0.819 280 A HN 0.133 nan 8.150 nan 0.000 0.442 281 R N 0.037 120.456 120.500 -0.134 0.000 2.096 281 R HA -0.160 4.182 4.340 0.003 0.000 0.235 281 R C 2.177 178.315 176.300 -0.271 0.000 1.127 281 R CA 1.925 57.736 56.100 -0.481 0.000 0.968 281 R CB -0.253 29.245 30.300 -1.337 0.000 0.861 281 R HN 0.527 nan 8.270 nan 0.000 0.440 282 K N 0.380 120.684 120.400 -0.160 0.000 2.097 282 K HA -0.085 4.237 4.320 0.003 0.000 0.205 282 K C 1.979 178.711 176.600 0.220 0.000 1.050 282 K CA 1.371 57.655 56.287 -0.004 0.000 0.938 282 K CB -0.030 32.465 32.500 -0.009 0.000 0.718 282 K HN 0.217 nan 8.250 nan 0.000 0.442 283 I N 0.446 121.138 120.570 0.203 0.000 2.202 283 I HA -0.238 3.933 4.170 0.003 0.000 0.242 283 I C 2.151 178.294 176.117 0.043 0.000 1.091 283 I CA 0.699 62.092 61.300 0.156 0.000 1.368 283 I CB -0.113 37.877 38.000 -0.016 0.000 1.058 283 I HN -0.036 nan 8.210 nan 0.000 0.410 284 V N 1.150 121.103 119.914 0.065 0.000 2.287 284 V HA -0.252 3.870 4.120 0.003 0.000 0.248 284 V C 2.629 178.769 176.094 0.076 0.000 1.053 284 V CA 2.284 64.636 62.300 0.087 0.000 1.027 284 V CB -1.516 30.446 31.823 0.231 0.000 0.646 284 V HN 0.588 nan 8.190 nan 0.000 0.447 285 G N -0.370 108.486 108.800 0.094 0.000 2.469 285 G HA2 -0.273 3.688 3.960 0.003 0.000 0.219 285 G HA3 -0.273 3.688 3.960 0.003 0.000 0.219 285 G C 1.759 176.673 174.900 0.024 0.000 1.150 285 G CA 1.191 46.338 45.100 0.079 0.000 0.763 285 G HN 0.637 nan 8.290 nan 0.000 0.561 286 A N 0.350 123.174 122.820 0.007 0.000 1.933 286 A HA 0.064 4.385 4.320 0.003 0.000 0.218 286 A C 2.470 179.844 177.584 -0.351 0.000 1.175 286 A CA 1.772 53.702 52.037 -0.179 0.000 0.628 286 A CB -0.333 18.569 19.000 -0.164 0.000 0.814 286 A HN 0.402 nan 8.150 nan 0.000 0.444 287 M N -0.747 118.726 119.600 -0.211 0.000 2.086 287 M HA -0.142 4.339 4.480 0.003 0.000 0.261 287 M C 2.077 178.306 176.300 -0.119 0.000 1.067 287 M CA 1.489 56.669 55.300 -0.199 0.000 1.116 287 M CB -0.447 32.080 32.600 -0.123 0.000 1.348 287 M HN 0.250 nan 8.290 nan 0.000 0.407 288 V N 0.314 120.206 119.914 -0.037 0.000 2.407 288 V HA -0.280 3.842 4.120 0.003 0.000 0.248 288 V C 2.225 178.378 176.094 0.099 0.000 1.055 288 V CA 1.751 64.076 62.300 0.042 0.000 1.049 288 V CB -0.872 31.000 31.823 0.082 0.000 0.662 288 V HN 0.534 nan 8.190 nan 0.000 0.455 289 Q N -0.491 119.330 119.800 0.035 0.000 2.046 289 Q HA -0.126 4.216 4.340 0.003 0.000 0.200 289 Q C 2.324 178.396 176.000 0.120 0.000 0.975 289 Q CA 1.733 57.603 55.803 0.112 0.000 0.836 289 Q CB -0.204 28.371 28.738 -0.271 0.000 0.896 289 Q HN 0.568 nan 8.270 nan 0.000 0.428 290 I N 0.618 121.045 120.570 -0.238 0.000 2.179 290 I HA -0.291 3.880 4.170 0.003 0.000 0.242 290 I C 2.262 178.417 176.117 0.063 0.000 1.088 290 I CA 1.152 62.334 61.300 -0.198 0.000 1.357 290 I CB -0.275 37.403 38.000 -0.537 0.000 1.051 290 I HN 0.192 nan 8.210 nan 0.000 0.409 291 I N 0.281 120.882 120.570 0.051 0.000 2.163 291 I HA -0.302 3.870 4.170 0.003 0.000 0.243 291 I C 2.565 178.858 176.117 0.294 0.000 1.085 291 I CA 1.639 63.035 61.300 0.159 0.000 1.347 291 I CB -0.666 37.413 38.000 0.131 0.000 1.044 291 I HN 0.262 nan 8.210 nan 0.000 0.408 292 T N -0.255 114.456 114.554 0.262 0.000 2.674 292 T HA -0.198 4.153 4.350 0.003 0.000 0.265 292 T C 1.745 176.572 174.700 0.211 0.000 1.039 292 T CA 1.692 63.924 62.100 0.221 0.000 1.150 292 T CB -0.389 68.605 68.868 0.209 0.000 0.864 292 T HN 0.295 nan 8.240 nan 0.000 0.427 293 Y N 0.379 120.834 120.300 0.258 0.000 2.365 293 Y HA 0.183 4.735 4.550 0.003 0.000 0.293 293 Y C 2.733 178.772 175.900 0.231 0.000 1.119 293 Y CA 0.477 58.737 58.100 0.267 0.000 1.203 293 Y CB 0.057 38.783 38.460 0.443 0.000 1.026 293 Y HN -0.027 nan 8.280 nan 0.000 0.549 294 R N 0.179 120.899 120.500 0.367 0.000 2.080 294 R HA -0.094 4.248 4.340 0.003 0.000 0.222 294 R C 0.752 177.183 176.300 0.218 0.000 1.107 294 R CA 1.764 58.022 56.100 0.264 0.000 0.980 294 R CB 0.120 30.544 30.300 0.207 0.000 0.879 294 R HN 0.285 nan 8.270 nan 0.000 0.439 295 D N -1.349 119.214 120.400 0.271 0.000 2.463 295 D HA -0.065 4.577 4.640 0.003 0.000 0.237 295 D C 1.289 177.876 176.300 0.479 0.000 1.013 295 D CA 0.445 54.648 54.000 0.338 0.000 0.910 295 D CB -0.211 40.777 40.800 0.314 0.000 1.080 295 D HN 0.157 nan 8.370 nan 0.000 0.498 296 Y N 2.054 122.499 120.300 0.242 0.000 2.163 296 Y HA 0.078 4.630 4.550 0.003 0.000 0.288 296 Y C 2.238 178.049 175.900 -0.149 0.000 1.112 296 Y CA 1.012 59.029 58.100 -0.139 0.000 1.104 296 Y CB -0.469 37.767 38.460 -0.372 0.000 1.016 296 Y HN -0.239 nan 8.280 nan 0.000 0.497 297 L N 0.476 121.594 121.223 -0.175 0.000 2.043 297 L HA -0.188 4.154 4.340 0.003 0.000 0.212 297 L C -0.613 176.120 176.870 -0.227 0.000 1.075 297 L CA 1.521 56.154 54.840 -0.345 0.000 0.752 297 L CB -1.797 40.028 42.059 -0.389 0.000 0.891 297 L HN 0.248 nan 8.230 nan 0.000 0.432 298 P HA -0.162 nan 4.420 nan 0.000 0.218 298 P C 1.546 178.801 177.300 -0.075 0.000 1.148 298 P CA 1.158 64.236 63.100 -0.037 0.000 0.822 298 P CB 0.106 31.825 31.700 0.032 0.000 0.784 299 L N -2.094 119.057 121.223 -0.120 0.000 2.418 299 L HA -0.025 4.317 4.340 0.003 0.000 0.218 299 L C 2.150 178.888 176.870 -0.220 0.000 1.125 299 L CA 1.076 55.843 54.840 -0.123 0.000 0.835 299 L CB -0.992 41.034 42.059 -0.055 0.000 0.953 299 L HN -0.149 nan 8.230 nan 0.000 0.454 300 V N -0.988 118.705 119.914 -0.368 0.000 2.331 300 V HA -0.165 3.957 4.120 0.003 0.000 0.242 300 V C 2.163 178.101 176.094 -0.260 0.000 1.034 300 V CA 1.361 63.423 62.300 -0.396 0.000 1.027 300 V CB -0.291 31.193 31.823 -0.565 0.000 0.667 300 V HN 0.267 nan 8.190 nan 0.000 0.457 301 L N -0.072 121.037 121.223 -0.191 0.000 2.179 301 L HA 0.352 4.694 4.340 0.003 0.000 0.208 301 L C 1.194 178.035 176.870 -0.048 0.000 1.096 301 L CA 0.940 55.725 54.840 -0.092 0.000 0.779 301 L CB -0.737 41.310 42.059 -0.020 0.000 0.922 301 L HN 0.575 nan 8.230 nan 0.000 0.443 302 G N -0.714 108.056 108.800 -0.050 0.000 2.712 302 G HA2 -0.153 3.809 3.960 0.003 0.000 0.686 302 G HA3 -0.153 3.809 3.960 0.003 0.000 0.686 302 G C -2.332 172.567 174.900 -0.001 0.000 1.321 302 G CA -0.549 44.538 45.100 -0.022 0.000 0.813 302 G HN -0.061 nan 8.290 nan 0.000 0.599 303 P HA -0.081 nan 4.420 nan 0.000 0.216 303 P C 2.093 179.398 177.300 0.008 0.000 1.153 303 P CA 2.453 65.559 63.100 0.011 0.000 0.858 303 P CB 0.037 31.742 31.700 0.009 0.000 0.789 304 T N -0.735 113.821 114.554 0.003 0.000 2.737 304 T HA -0.097 4.254 4.350 0.003 0.000 0.265 304 T C 1.904 176.594 174.700 -0.017 0.000 1.038 304 T CA 1.659 63.753 62.100 -0.010 0.000 1.144 304 T CB -0.934 67.929 68.868 -0.009 0.000 0.866 304 T HN 0.042 nan 8.240 nan 0.000 0.434 305 A N 0.976 123.814 122.820 0.030 0.000 1.969 305 A HA 0.012 4.333 4.320 0.003 0.000 0.218 305 A C 2.207 179.868 177.584 0.129 0.000 1.169 305 A CA 1.507 53.611 52.037 0.112 0.000 0.635 305 A CB -0.605 18.524 19.000 0.214 0.000 0.810 305 A HN 0.400 nan 8.150 nan 0.000 0.445 306 M N 0.155 119.802 119.600 0.077 0.000 2.065 306 M HA -0.133 4.348 4.480 0.003 0.000 0.259 306 M C 2.068 178.404 176.300 0.059 0.000 1.069 306 M CA 1.789 57.136 55.300 0.079 0.000 1.110 306 M CB -0.466 32.165 32.600 0.052 0.000 1.328 306 M HN 0.379 nan 8.290 nan 0.000 0.405 307 R N -0.513 119.997 120.500 0.017 0.000 2.096 307 R HA -0.163 4.178 4.340 0.003 0.000 0.235 307 R C 2.407 178.672 176.300 -0.059 0.000 1.127 307 R CA 1.645 57.743 56.100 -0.005 0.000 0.968 307 R CB -0.473 29.818 30.300 -0.015 0.000 0.861 307 R HN 0.461 nan 8.270 nan 0.000 0.440 308 K N -0.092 120.216 120.400 -0.153 0.000 2.031 308 K HA -0.139 4.182 4.320 0.003 0.000 0.205 308 K C 1.274 177.639 176.600 -0.392 0.000 1.049 308 K CA 1.383 57.462 56.287 -0.347 0.000 0.939 308 K CB 0.078 32.221 32.500 -0.596 0.000 0.717 308 K HN 0.131 nan 8.250 nan 0.000 0.438 309 Y N -0.146 120.173 120.300 0.031 0.000 2.509 309 Y HA 0.218 4.769 4.550 0.002 0.000 0.270 309 Y C 0.645 176.586 175.900 0.070 0.000 1.103 309 Y CA 0.225 58.353 58.100 0.047 0.000 1.278 309 Y CB 0.620 39.114 38.460 0.057 0.000 1.087 309 Y HN -0.089 nan 8.280 nan 0.000 0.542 310 L N 2.783 124.118 121.223 0.186 0.000 2.732 310 L HA 0.326 4.668 4.340 0.003 0.000 0.246 310 L C -2.416 174.529 176.870 0.126 0.000 1.407 310 L CA -1.696 53.251 54.840 0.178 0.000 0.861 310 L CB 0.641 42.833 42.059 0.222 0.000 1.161 310 L HN -0.126 nan 8.230 nan 0.000 0.510 311 P HA 0.019 nan 4.420 nan 0.000 0.270 311 P C 0.005 177.354 177.300 0.082 0.000 1.223 311 P CA -0.080 63.053 63.100 0.054 0.000 0.785 311 P CB 0.382 32.093 31.700 0.018 0.000 0.923 312 T N 1.549 116.148 114.554 0.075 0.000 2.867 312 T HA -0.136 4.215 4.350 0.003 0.000 0.290 312 T C 0.272 175.036 174.700 0.107 0.000 1.025 312 T CA 0.585 62.747 62.100 0.103 0.000 1.146 312 T CB -0.606 68.306 68.868 0.072 0.000 1.024 312 T HN 0.252 nan 8.240 nan 0.000 0.519 313 Y N 3.556 123.861 120.300 0.008 0.000 2.597 313 Y HA 0.063 4.614 4.550 0.002 0.000 0.336 313 Y C 1.275 177.159 175.900 -0.026 0.000 1.216 313 Y CA 0.049 58.126 58.100 -0.038 0.000 1.463 313 Y CB 0.436 38.874 38.460 -0.036 0.000 1.303 313 Y HN 0.615 nan 8.280 nan 0.000 0.576 314 R N 2.101 122.192 120.500 -0.683 0.000 2.055 314 R HA 0.327 4.668 4.340 0.003 0.000 0.190 314 R C -0.292 175.508 176.300 -0.834 0.000 1.443 314 R CA 0.693 56.470 56.100 -0.537 0.000 1.188 314 R CB -0.048 30.059 30.300 -0.321 0.000 1.068 314 R HN 0.715 nan 8.270 nan 0.000 0.475 315 S N -1.395 113.747 115.700 -0.930 0.000 2.655 315 S HA 0.141 4.613 4.470 0.003 0.000 0.266 315 S C -1.462 172.998 174.600 -0.234 0.000 1.149 315 S CA -0.983 56.870 58.200 -0.579 0.000 0.818 315 S CB 0.504 63.591 63.200 -0.189 0.000 1.130 315 S HN 0.230 nan 8.310 nan 0.000 0.476 316 Y N 2.753 123.030 120.300 -0.037 0.000 2.717 316 Y HA 0.434 4.984 4.550 0.001 0.000 0.330 316 Y C 0.051 175.928 175.900 -0.039 0.000 1.217 316 Y CA 0.142 58.256 58.100 0.023 0.000 1.506 316 Y CB 0.309 38.790 38.460 0.036 0.000 1.268 316 Y HN 0.811 nan 8.280 nan 0.000 0.561 317 N N 5.487 123.879 118.700 -0.513 0.000 2.524 317 N HA 0.076 4.818 4.740 0.003 0.000 0.261 317 N C -0.072 174.978 175.510 -0.767 0.000 0.998 317 N CA -0.499 52.227 53.050 -0.541 0.000 0.915 317 N CB 0.596 38.936 38.487 -0.246 0.000 1.187 317 N HN 0.823 nan 8.380 nan 0.000 0.507 318 D N 1.457 121.324 120.400 -0.888 0.000 2.378 318 D HA -0.014 4.628 4.640 0.003 0.000 0.227 318 D C -0.031 176.159 176.300 -0.183 0.000 1.012 318 D CA 0.419 54.098 54.000 -0.535 0.000 0.905 318 D CB 0.231 40.860 40.800 -0.285 0.000 0.895 318 D HN 0.227 nan 8.370 nan 0.000 0.532 319 S N -0.554 115.042 115.700 -0.174 0.000 2.556 319 S HA 0.127 4.598 4.470 0.003 0.000 0.216 319 S C 0.635 175.207 174.600 -0.047 0.000 0.970 319 S CA -0.455 57.697 58.200 -0.081 0.000 0.912 319 S CB 0.827 63.981 63.200 -0.078 0.000 0.790 319 S HN 0.123 nan 8.310 nan 0.000 0.504 320 V N 3.732 123.614 119.914 -0.054 0.000 2.389 320 V HA 0.153 4.275 4.120 0.003 0.000 0.264 320 V C 0.056 176.175 176.094 0.042 0.000 1.049 320 V CA -0.763 61.535 62.300 -0.003 0.000 0.932 320 V CB 0.653 32.476 31.823 0.000 0.000 1.011 320 V HN 0.222 nan 8.190 nan 0.000 0.475 321 D N 8.826 129.246 120.400 0.033 0.000 2.363 321 D HA 0.087 4.728 4.640 0.003 0.000 0.263 321 D C -1.207 175.100 176.300 0.013 0.000 1.258 321 D CA -1.613 52.407 54.000 0.034 0.000 0.907 321 D CB 1.580 42.393 40.800 0.022 0.000 1.107 321 D HN 0.323 nan 8.370 nan 0.000 0.495 322 P HA 0.068 nan 4.420 nan 0.000 0.257 322 P C 0.091 177.251 177.300 -0.234 0.000 1.281 322 P CA -0.123 62.930 63.100 -0.079 0.000 0.826 322 P CB 0.420 32.136 31.700 0.026 0.000 1.237 323 R N 0.392 120.799 120.500 -0.156 0.000 2.594 323 R HA 0.240 4.581 4.340 0.003 0.000 0.272 323 R C 0.641 176.825 176.300 -0.194 0.000 1.074 323 R CA -0.673 55.325 56.100 -0.169 0.000 1.105 323 R CB 0.448 30.700 30.300 -0.081 0.000 1.008 323 R HN 0.026 nan 8.270 nan 0.000 0.472 324 I N 2.334 122.783 120.570 -0.201 0.000 2.556 324 I HA 0.024 4.195 4.170 0.003 0.000 0.284 324 I C 0.882 176.947 176.117 -0.087 0.000 1.114 324 I CA 0.067 61.242 61.300 -0.208 0.000 1.418 324 I CB 0.418 38.334 38.000 -0.140 0.000 1.394 324 I HN 0.665 nan 8.210 nan 0.000 0.552 325 A N 6.033 128.811 122.820 -0.071 0.000 2.371 325 A HA 0.155 4.476 4.320 0.003 0.000 0.257 325 A C 1.385 179.010 177.584 0.069 0.000 1.089 325 A CA -0.397 51.644 52.037 0.006 0.000 0.794 325 A CB 0.161 19.159 19.000 -0.003 0.000 1.029 325 A HN 0.805 nan 8.150 nan 0.000 0.488 326 N N 1.310 120.061 118.700 0.084 0.000 2.094 326 N HA -0.168 4.573 4.740 0.003 0.000 0.191 326 N C 1.674 177.249 175.510 0.109 0.000 1.023 326 N CA 1.888 55.022 53.050 0.139 0.000 0.857 326 N CB -0.173 38.411 38.487 0.161 0.000 1.013 326 N HN 0.505 nan 8.380 nan 0.000 0.426 327 V N 0.607 120.516 119.914 -0.010 0.000 2.407 327 V HA -0.201 3.921 4.120 0.003 0.000 0.248 327 V C 2.093 178.090 176.094 -0.163 0.000 1.055 327 V CA 1.616 63.769 62.300 -0.245 0.000 1.049 327 V CB -0.775 30.480 31.823 -0.947 0.000 0.662 327 V HN 0.306 nan 8.190 nan 0.000 0.455 328 F N 1.871 121.712 119.950 -0.182 0.000 2.161 328 F HA -0.228 4.301 4.527 0.004 0.000 0.300 328 F C 2.663 178.463 175.800 0.001 0.000 1.089 328 F CA 2.416 60.353 58.000 -0.105 0.000 1.282 328 F CB -0.708 38.205 39.000 -0.144 0.000 1.010 328 F HN 0.406 nan 8.300 nan 0.000 0.485 329 T N -2.213 112.394 114.554 0.088 0.000 2.897 329 T HA -0.235 4.116 4.350 0.003 0.000 0.271 329 T C 1.905 176.569 174.700 -0.060 0.000 1.084 329 T CA 1.735 63.864 62.100 0.048 0.000 1.123 329 T CB -0.664 68.286 68.868 0.136 0.000 0.865 329 T HN 0.498 nan 8.240 nan 0.000 0.496 330 N N 0.436 119.085 118.700 -0.085 0.000 2.482 330 N HA 0.194 4.936 4.740 0.003 0.000 0.179 330 N C 2.262 177.767 175.510 -0.007 0.000 1.039 330 N CA 0.762 53.775 53.050 -0.061 0.000 0.884 330 N CB -0.017 38.444 38.487 -0.044 0.000 1.113 330 N HN 0.487 nan 8.380 nan 0.000 0.440 331 A N 0.862 123.621 122.820 -0.102 0.000 1.877 331 A HA -0.133 4.189 4.320 0.003 0.000 0.216 331 A C 1.776 179.344 177.584 -0.027 0.000 1.186 331 A CA 0.908 52.894 52.037 -0.084 0.000 0.620 331 A CB -1.027 17.867 19.000 -0.176 0.000 0.822 331 A HN 0.366 nan 8.150 nan 0.000 0.443 332 F N 0.998 120.677 119.950 -0.452 0.000 2.494 332 F HA -0.053 4.477 4.527 0.004 0.000 0.298 332 F C 1.964 177.711 175.800 -0.088 0.000 1.106 332 F CA 0.723 58.524 58.000 -0.332 0.000 1.452 332 F CB -0.205 38.248 39.000 -0.912 0.000 1.085 332 F HN 0.177 nan 8.300 nan 0.000 0.569 333 R N -0.617 119.778 120.500 -0.174 0.000 2.346 333 R HA -0.157 4.185 4.340 0.003 0.000 0.199 333 R C 1.749 177.909 176.300 -0.234 0.000 1.015 333 R CA 0.703 56.523 56.100 -0.467 0.000 1.058 333 R CB -0.885 29.120 30.300 -0.491 0.000 0.921 333 R HN 0.576 nan 8.270 nan 0.000 0.475 334 Y N -0.845 119.369 120.300 -0.143 0.000 2.315 334 Y HA -0.061 4.491 4.550 0.003 0.000 0.288 334 Y C 2.018 177.858 175.900 -0.100 0.000 1.154 334 Y CA 0.980 59.013 58.100 -0.111 0.000 1.229 334 Y CB -0.889 37.447 38.460 -0.206 0.000 0.980 334 Y HN -0.063 nan 8.280 nan 0.000 0.540 335 G N -0.098 107.809 108.800 -1.488 0.000 2.479 335 G HA2 -0.279 3.683 3.960 0.003 0.000 0.220 335 G HA3 -0.279 3.683 3.960 0.003 0.000 0.220 335 G C 1.153 175.835 174.900 -0.364 0.000 1.115 335 G CA 1.024 45.432 45.100 -1.153 0.000 0.757 335 G HN 0.733 nan 8.290 nan 0.000 0.560 336 H N 0.172 119.119 119.070 -0.204 0.000 2.457 336 H HA -0.103 4.455 4.556 0.003 0.000 0.297 336 H C 2.844 178.187 175.328 0.024 0.000 1.092 336 H CA 1.244 57.267 56.048 -0.041 0.000 1.309 336 H CB 0.155 29.935 29.762 0.030 0.000 1.382 336 H HN 0.524 nan 8.280 nan 0.000 0.535 337 T N -1.015 113.623 114.554 0.140 0.000 3.072 337 T HA -0.012 4.340 4.350 0.003 0.000 0.266 337 T C 1.683 176.404 174.700 0.035 0.000 1.127 337 T CA 0.422 62.579 62.100 0.095 0.000 1.107 337 T CB -0.182 68.715 68.868 0.049 0.000 0.910 337 T HN 0.278 nan 8.240 nan 0.000 0.513 338 L N 0.071 121.284 121.223 -0.017 0.000 2.529 338 L HA 0.420 4.762 4.340 0.003 0.000 0.223 338 L C 0.817 177.705 176.870 0.031 0.000 1.113 338 L CA -0.121 54.716 54.840 -0.005 0.000 0.861 338 L CB -0.300 41.726 42.059 -0.055 0.000 1.012 338 L HN 0.244 nan 8.230 nan 0.000 0.461 339 I N 1.100 121.695 120.570 0.041 0.000 2.598 339 I HA -0.018 4.154 4.170 0.003 0.000 0.284 339 I C 0.541 176.702 176.117 0.074 0.000 1.140 339 I CA 0.193 61.529 61.300 0.059 0.000 1.420 339 I CB 0.355 38.384 38.000 0.048 0.000 1.387 339 I HN 0.204 nan 8.210 nan 0.000 0.553 340 Q N 8.563 128.434 119.800 0.119 0.000 2.306 340 Q HA 0.206 4.548 4.340 0.003 0.000 0.241 340 Q C -1.483 174.559 176.000 0.070 0.000 0.948 340 Q CA -1.526 54.383 55.803 0.176 0.000 0.886 340 Q CB 1.167 30.132 28.738 0.380 0.000 1.227 340 Q HN 0.430 nan 8.270 nan 0.000 0.457 341 P HA -0.019 nan 4.420 nan 0.000 0.242 341 P C -0.487 176.324 177.300 -0.815 0.000 1.197 341 P CA 0.945 63.789 63.100 -0.426 0.000 0.765 341 P CB 0.269 31.646 31.700 -0.540 0.000 0.936 342 F N -0.948 118.917 119.950 -0.141 0.000 2.603 342 F HA 0.493 5.021 4.527 0.003 0.000 0.317 342 F C 0.558 176.153 175.800 -0.341 0.000 1.066 342 F CA -1.485 56.268 58.000 -0.411 0.000 0.941 342 F CB 1.437 39.875 39.000 -0.937 0.000 1.291 342 F HN -0.362 nan 8.300 nan 0.000 0.472 343 M N 2.752 122.274 119.600 -0.129 0.000 2.113 343 M HA 0.502 4.984 4.480 0.003 0.000 0.352 343 M C -1.891 174.340 176.300 -0.115 0.000 1.170 343 M CA -0.321 54.955 55.300 -0.039 0.000 1.053 343 M CB 0.401 32.954 32.600 -0.078 0.000 1.601 343 M HN 0.467 nan 8.290 nan 0.000 0.459 344 F N 4.501 124.468 119.950 0.028 0.000 2.410 344 F HA 0.538 5.067 4.527 0.003 0.000 0.349 344 F C 0.051 175.825 175.800 -0.044 0.000 1.117 344 F CA -0.453 57.542 58.000 -0.008 0.000 1.104 344 F CB 1.042 40.047 39.000 0.009 0.000 1.122 344 F HN 0.482 nan 8.300 nan 0.000 0.483 345 R N 4.148 124.695 120.500 0.079 0.000 2.561 345 R HA 0.751 5.093 4.340 0.003 0.000 0.297 345 R C -1.465 174.805 176.300 -0.050 0.000 0.969 345 R CA -0.835 55.259 56.100 -0.010 0.000 0.879 345 R CB 2.104 32.371 30.300 -0.055 0.000 1.178 345 R HN 0.603 nan 8.270 nan 0.000 0.445 346 L N 2.009 123.159 121.223 -0.121 0.000 2.370 346 L HA 0.442 4.784 4.340 0.003 0.000 0.266 346 L C -0.170 176.537 176.870 -0.271 0.000 1.002 346 L CA -1.197 53.523 54.840 -0.200 0.000 0.818 346 L CB 1.906 43.794 42.059 -0.286 0.000 1.325 346 L HN 0.647 nan 8.230 nan 0.000 0.418 347 D N 0.020 120.278 120.400 -0.237 0.000 2.440 347 D HA 0.013 4.654 4.640 0.003 0.000 0.269 347 D C 0.727 176.844 176.300 -0.305 0.000 1.249 347 D CA -0.496 53.375 54.000 -0.216 0.000 1.055 347 D CB 0.195 40.916 40.800 -0.133 0.000 1.104 347 D HN 0.577 nan 8.370 nan 0.000 0.561 348 N N -1.151 117.429 118.700 -0.199 0.000 2.609 348 N HA -0.184 4.558 4.740 0.003 0.000 0.190 348 N C 0.854 176.302 175.510 -0.103 0.000 1.157 348 N CA 0.582 53.532 53.050 -0.167 0.000 0.918 348 N CB -0.467 37.973 38.487 -0.079 0.000 0.978 348 N HN 0.616 nan 8.380 nan 0.000 0.448 349 R N -2.021 118.411 120.500 -0.113 0.000 2.546 349 R HA 0.184 4.525 4.340 0.003 0.000 0.320 349 R C -0.629 175.578 176.300 -0.154 0.000 1.021 349 R CA -0.676 55.399 56.100 -0.043 0.000 1.088 349 R CB -0.740 29.564 30.300 0.008 0.000 1.278 349 R HN -0.057 nan 8.270 nan 0.000 0.557 350 Y N 0.351 120.372 120.300 -0.466 0.000 3.929 350 Y HA -0.265 4.286 4.550 0.003 0.000 0.225 350 Y C -0.360 175.331 175.900 -0.348 0.000 1.200 350 Y CA 0.802 58.542 58.100 -0.600 0.000 1.791 350 Y CB -1.489 36.128 38.460 -1.405 0.000 1.561 350 Y HN 0.402 nan 8.280 nan 0.000 0.657 351 Q N -0.154 119.562 119.800 -0.139 0.000 2.215 351 Q HA 0.445 4.787 4.340 0.003 0.000 0.256 351 Q C -2.250 173.705 176.000 -0.075 0.000 0.972 351 Q CA -2.424 53.337 55.803 -0.071 0.000 0.889 351 Q CB 0.802 29.514 28.738 -0.044 0.000 1.281 351 Q HN -0.077 nan 8.270 nan 0.000 0.456 352 P HA -0.010 nan 4.420 nan 0.000 0.256 352 P C -0.342 176.925 177.300 -0.054 0.000 1.189 352 P CA 0.589 63.665 63.100 -0.040 0.000 0.808 352 P CB 0.080 31.762 31.700 -0.030 0.000 0.793 353 M N 4.273 123.834 119.600 -0.066 0.000 2.455 353 M HA 0.031 4.512 4.480 0.003 0.000 0.331 353 M C 0.536 176.803 176.300 -0.055 0.000 1.481 353 M CA 0.001 55.260 55.300 -0.067 0.000 1.362 353 M CB -0.013 32.537 32.600 -0.084 0.000 1.564 353 M HN 0.275 nan 8.290 nan 0.000 0.458 354 E N 5.303 125.477 120.200 -0.044 0.000 2.410 354 E HA 0.087 4.439 4.350 0.003 0.000 0.255 354 E C -1.562 175.022 176.600 -0.028 0.000 1.194 354 E CA -0.935 55.444 56.400 -0.036 0.000 0.955 354 E CB 0.067 29.750 29.700 -0.028 0.000 0.988 354 E HN 0.538 nan 8.360 nan 0.000 0.461 355 P HA 0.081 nan 4.420 nan 0.000 0.255 355 P C -0.399 176.886 177.300 -0.025 0.000 1.248 355 P CA 0.410 63.500 63.100 -0.017 0.000 0.807 355 P CB 0.550 32.248 31.700 -0.003 0.000 1.150 356 N N 1.326 120.006 118.700 -0.033 0.000 2.791 356 N HA 0.145 4.887 4.740 0.003 0.000 0.265 356 N C -1.979 173.485 175.510 -0.076 0.000 1.580 356 N CA -1.015 52.007 53.050 -0.047 0.000 0.809 356 N CB 1.490 39.963 38.487 -0.023 0.000 1.178 356 N HN 0.208 nan 8.380 nan 0.000 0.499 357 P HA -0.019 nan 4.420 nan 0.000 0.225 357 P C -0.071 177.134 177.300 -0.158 0.000 1.156 357 P CA 0.648 63.691 63.100 -0.096 0.000 0.787 357 P CB 0.722 32.377 31.700 -0.076 0.000 0.802 358 R N 0.071 120.425 120.500 -0.243 0.000 2.629 358 R HA 0.360 4.702 4.340 0.003 0.000 0.275 358 R C -1.013 175.165 176.300 -0.203 0.000 1.719 358 R CA -0.417 55.413 56.100 -0.450 0.000 1.472 358 R CB 1.534 31.343 30.300 -0.817 0.000 1.237 358 R HN -0.138 nan 8.270 nan 0.000 0.589 359 V N 3.243 123.102 119.914 -0.092 0.000 2.461 359 V HA 0.241 4.363 4.120 0.003 0.000 0.275 359 V C -1.965 174.169 176.094 0.067 0.000 1.047 359 V CA -2.199 60.101 62.300 -0.000 0.000 0.955 359 V CB 1.085 32.861 31.823 -0.079 0.000 0.988 359 V HN 0.405 nan 8.190 nan 0.000 0.471 360 P HA 0.015 nan 4.420 nan 0.000 0.262 360 P C 0.692 177.825 177.300 -0.278 0.000 1.182 360 P CA -0.069 62.926 63.100 -0.174 0.000 0.761 360 P CB 0.555 32.197 31.700 -0.097 0.000 0.795 361 L N 4.086 125.065 121.223 -0.407 0.000 2.127 361 L HA -0.210 4.131 4.340 0.003 0.000 0.211 361 L C 2.046 178.344 176.870 -0.954 0.000 1.089 361 L CA 2.176 56.649 54.840 -0.612 0.000 0.757 361 L CB -1.225 40.544 42.059 -0.484 0.000 0.899 361 L HN 0.383 nan 8.230 nan 0.000 0.434 362 S N -1.759 113.699 115.700 -0.403 0.000 2.595 362 S HA -0.117 4.355 4.470 0.003 0.000 0.235 362 S C 1.718 176.308 174.600 -0.018 0.000 0.974 362 S CA 0.589 58.757 58.200 -0.054 0.000 0.942 362 S CB -0.339 62.923 63.200 0.105 0.000 0.766 362 S HN 0.434 nan 8.310 nan 0.000 0.536 363 R N 0.273 120.691 120.500 -0.136 0.000 2.596 363 R HA 0.306 4.648 4.340 0.003 0.000 0.369 363 R C 1.081 177.350 176.300 -0.052 0.000 1.042 363 R CA 0.411 56.509 56.100 -0.003 0.000 1.120 363 R CB 1.168 31.497 30.300 0.049 0.000 1.353 363 R HN 0.455 nan 8.270 nan 0.000 0.564 364 V N -3.327 116.432 119.914 -0.258 0.000 3.604 364 V HA 0.407 4.529 4.120 0.003 0.000 0.277 364 V C 0.378 176.387 176.094 -0.143 0.000 1.399 364 V CA -0.157 62.000 62.300 -0.238 0.000 1.034 364 V CB -0.179 31.464 31.823 -0.300 0.000 0.824 364 V HN -0.073 nan 8.190 nan 0.000 0.439 365 F N 1.960 121.934 119.950 0.041 0.000 2.578 365 F HA 0.419 4.948 4.527 0.003 0.000 0.381 365 F C 0.934 176.728 175.800 -0.010 0.000 1.069 365 F CA 0.267 58.245 58.000 -0.038 0.000 1.231 365 F CB -0.212 38.917 39.000 0.214 0.000 1.086 365 F HN 0.117 nan 8.300 nan 0.000 0.564 366 F N 0.567 120.617 119.950 0.166 0.000 3.006 366 F HA -0.304 4.224 4.527 0.003 0.000 0.289 366 F C 1.147 177.005 175.800 0.097 0.000 0.772 366 F CA 0.248 58.286 58.000 0.064 0.000 1.162 366 F CB -1.923 37.056 39.000 -0.035 0.000 1.382 366 F HN 0.516 nan 8.300 nan 0.000 0.406 367 A N 0.470 123.391 122.820 0.169 0.000 3.077 367 A HA 0.481 4.802 4.320 0.003 0.000 0.255 367 A C 1.519 179.059 177.584 -0.074 0.000 1.728 367 A CA 0.373 52.461 52.037 0.085 0.000 1.383 367 A CB -0.534 18.407 19.000 -0.100 0.000 1.097 367 A HN 0.502 nan 8.150 nan 0.000 0.634 368 S N 0.939 116.713 115.700 0.124 0.000 2.419 368 S HA -0.195 4.277 4.470 0.003 0.000 0.233 368 S C 1.757 176.430 174.600 0.121 0.000 1.016 368 S CA 1.005 59.314 58.200 0.182 0.000 0.974 368 S CB -0.749 62.485 63.200 0.057 0.000 0.786 368 S HN 0.996 nan 8.310 nan 0.000 0.492 369 W N 2.537 123.839 121.300 0.004 0.000 2.364 369 W HA -0.047 4.615 4.660 0.003 0.000 0.281 369 W C 1.646 178.158 176.519 -0.011 0.000 1.219 369 W CA 0.787 58.106 57.345 -0.042 0.000 1.220 369 W CB -0.842 28.580 29.460 -0.063 0.000 1.127 369 W HN 0.301 nan 8.180 nan 0.000 0.556 370 R N 0.777 120.789 120.500 -0.813 0.000 2.115 370 R HA -0.061 4.280 4.340 0.003 0.000 0.226 370 R C 2.382 178.499 176.300 -0.304 0.000 1.100 370 R CA 1.567 57.183 56.100 -0.807 0.000 0.980 370 R CB -0.478 29.250 30.300 -0.954 0.000 0.875 370 R HN 0.113 nan 8.270 nan 0.000 0.445 371 V N 0.314 120.143 119.914 -0.142 0.000 2.323 371 V HA -0.172 3.949 4.120 0.003 0.000 0.244 371 V C 2.254 178.344 176.094 -0.007 0.000 1.041 371 V CA 1.435 63.709 62.300 -0.044 0.000 1.025 371 V CB -0.188 31.656 31.823 0.035 0.000 0.656 371 V HN 0.089 nan 8.190 nan 0.000 0.451 372 V N -0.471 119.465 119.914 0.037 0.000 2.453 372 V HA -0.107 4.014 4.120 0.003 0.000 0.247 372 V C 1.914 177.975 176.094 -0.055 0.000 1.048 372 V CA 1.707 63.982 62.300 -0.043 0.000 1.049 372 V CB -0.338 31.362 31.823 -0.204 0.000 0.672 372 V HN 0.440 nan 8.190 nan 0.000 0.457 373 L N -1.098 120.125 121.223 -0.001 0.000 2.731 373 L HA 0.289 4.631 4.340 0.003 0.000 0.240 373 L C 1.047 177.949 176.870 0.054 0.000 1.120 373 L CA 0.314 55.192 54.840 0.064 0.000 0.913 373 L CB 0.314 42.482 42.059 0.182 0.000 1.213 373 L HN 0.259 nan 8.230 nan 0.000 0.515 374 E N 0.426 120.613 120.200 -0.023 0.000 2.989 374 E HA 0.296 4.648 4.350 0.003 0.000 0.207 374 E C 0.729 177.293 176.600 -0.059 0.000 0.989 374 E CA 0.255 56.625 56.400 -0.051 0.000 1.186 374 E CB 0.902 30.517 29.700 -0.143 0.000 1.141 374 E HN 0.342 nan 8.360 nan 0.000 0.454 375 G N 0.488 109.267 108.800 -0.034 0.000 2.184 375 G HA2 -0.183 3.778 3.960 0.003 0.000 0.206 375 G HA3 -0.183 3.778 3.960 0.003 0.000 0.206 375 G C 0.682 175.556 174.900 -0.043 0.000 0.995 375 G CA -0.235 44.843 45.100 -0.038 0.000 0.651 375 G HN 0.788 nan 8.290 nan 0.000 0.511 376 G N -0.115 108.660 108.800 -0.043 0.000 2.598 376 G HA2 -0.066 3.895 3.960 0.003 0.000 0.244 376 G HA3 -0.066 3.895 3.960 0.003 0.000 0.244 376 G C 1.079 175.939 174.900 -0.066 0.000 1.302 376 G CA 1.066 46.138 45.100 -0.046 0.000 0.903 376 G HN 1.790 nan 8.290 nan 0.000 0.575 377 I N -2.381 118.148 120.570 -0.067 0.000 3.603 377 I HA 0.262 4.433 4.170 0.003 0.000 0.297 377 I C 1.567 177.646 176.117 -0.063 0.000 1.269 377 I CA 1.440 62.698 61.300 -0.070 0.000 1.361 377 I CB -0.129 37.827 38.000 -0.074 0.000 1.063 377 I HN 0.279 nan 8.210 nan 0.000 0.448 378 D N 2.928 123.289 120.400 -0.066 0.000 2.084 378 D HA -0.080 4.562 4.640 0.003 0.000 0.194 378 D C -0.323 175.911 176.300 -0.110 0.000 0.990 378 D CA 1.583 55.536 54.000 -0.078 0.000 0.826 378 D CB -1.742 39.010 40.800 -0.080 0.000 0.971 378 D HN 0.318 nan 8.370 nan 0.000 0.453 379 P HA -0.089 nan 4.420 nan 0.000 0.216 379 P C 1.632 178.874 177.300 -0.097 0.000 1.153 379 P CA 0.909 63.931 63.100 -0.130 0.000 0.858 379 P CB 0.024 31.660 31.700 -0.106 0.000 0.789 380 I N -1.643 118.887 120.570 -0.068 0.000 2.202 380 I HA -0.209 3.963 4.170 0.003 0.000 0.242 380 I C 2.304 178.416 176.117 -0.009 0.000 1.091 380 I CA 1.325 62.606 61.300 -0.032 0.000 1.368 380 I CB -0.723 37.253 38.000 -0.040 0.000 1.058 380 I HN -0.107 nan 8.210 nan 0.000 0.410 381 L N 0.275 121.486 121.223 -0.020 0.000 2.046 381 L HA -0.185 4.157 4.340 0.003 0.000 0.208 381 L C 2.799 179.689 176.870 0.034 0.000 1.077 381 L CA 1.392 56.239 54.840 0.010 0.000 0.747 381 L CB -0.544 41.516 42.059 0.001 0.000 0.896 381 L HN 0.171 nan 8.230 nan 0.000 0.432 382 R N -0.243 120.231 120.500 -0.044 0.000 2.096 382 R HA -0.106 4.235 4.340 0.003 0.000 0.235 382 R C 2.375 178.688 176.300 0.022 0.000 1.127 382 R CA 1.187 57.234 56.100 -0.089 0.000 0.968 382 R CB -0.673 29.284 30.300 -0.571 0.000 0.861 382 R HN 0.437 nan 8.270 nan 0.000 0.440 383 G N 1.254 110.053 108.800 -0.003 0.000 2.418 383 G HA2 -0.231 3.731 3.960 0.003 0.000 0.217 383 G HA3 -0.231 3.731 3.960 0.003 0.000 0.217 383 G C 1.436 176.387 174.900 0.085 0.000 1.158 383 G CA 0.473 45.612 45.100 0.065 0.000 0.771 383 G HN 0.136 nan 8.290 nan 0.000 0.545 384 L N -0.363 120.918 121.223 0.097 0.000 2.083 384 L HA -0.036 4.306 4.340 0.003 0.000 0.209 384 L C 3.054 180.003 176.870 0.131 0.000 1.083 384 L CA 0.984 55.887 54.840 0.104 0.000 0.752 384 L CB -0.301 41.819 42.059 0.101 0.000 0.899 384 L HN 0.251 nan 8.230 nan 0.000 0.433 385 M N -0.998 118.718 119.600 0.194 0.000 2.236 385 M HA -0.044 4.438 4.480 0.003 0.000 0.266 385 M C 1.928 178.460 176.300 0.387 0.000 1.070 385 M CA 1.448 56.914 55.300 0.276 0.000 1.137 385 M CB -0.150 32.692 32.600 0.404 0.000 1.378 385 M HN 0.240 nan 8.290 nan 0.000 0.426 386 A N -0.424 122.615 122.820 0.366 0.000 2.423 386 A HA 0.215 4.537 4.320 0.003 0.000 0.246 386 A C 0.299 177.935 177.584 0.085 0.000 1.278 386 A CA 0.063 52.274 52.037 0.290 0.000 0.903 386 A CB -0.125 19.006 19.000 0.219 0.000 0.997 386 A HN 0.257 nan 8.150 nan 0.000 0.510 387 T N 1.943 116.495 114.554 -0.004 0.000 2.841 387 T HA 0.524 4.876 4.350 0.003 0.000 0.283 387 T C -2.959 171.670 174.700 -0.119 0.000 1.000 387 T CA -1.103 60.877 62.100 -0.200 0.000 0.977 387 T CB 1.823 70.370 68.868 -0.536 0.000 0.979 387 T HN -0.009 nan 8.240 nan 0.000 0.446 388 P HA 0.398 nan 4.420 nan 0.000 0.271 388 P C -0.639 176.640 177.300 -0.035 0.000 1.218 388 P CA -0.416 62.662 63.100 -0.037 0.000 0.780 388 P CB 0.388 32.073 31.700 -0.024 0.000 0.901 389 A N 2.506 125.337 122.820 0.018 0.000 2.327 389 A HA 0.229 4.551 4.320 0.003 0.000 0.255 389 A C 0.364 177.972 177.584 0.039 0.000 1.099 389 A CA -0.311 51.748 52.037 0.037 0.000 0.801 389 A CB -0.021 19.012 19.000 0.055 0.000 1.062 389 A HN 0.551 nan 8.150 nan 0.000 0.496 390 K N 0.186 120.618 120.400 0.054 0.000 2.270 390 K HA 0.367 4.689 4.320 0.003 0.000 0.276 390 K C -0.865 175.762 176.600 0.044 0.000 1.023 390 K CA -0.426 55.895 56.287 0.056 0.000 0.955 390 K CB 0.434 32.974 32.500 0.067 0.000 0.975 390 K HN 0.510 nan 8.250 nan 0.000 0.471 391 L N 3.715 124.963 121.223 0.040 0.000 2.350 391 L HA 0.246 4.587 4.340 0.003 0.000 0.275 391 L C -0.492 176.396 176.870 0.031 0.000 1.099 391 L CA -0.160 54.700 54.840 0.034 0.000 0.808 391 L CB 0.984 43.060 42.059 0.029 0.000 1.149 391 L HN 0.685 nan 8.230 nan 0.000 0.442 392 N N 4.453 123.170 118.700 0.027 0.000 2.411 392 N HA 0.272 5.014 4.740 0.003 0.000 0.259 392 N C -0.964 174.550 175.510 0.007 0.000 1.103 392 N CA 0.103 53.164 53.050 0.017 0.000 0.954 392 N CB 0.314 38.809 38.487 0.013 0.000 1.085 392 N HN 0.570 nan 8.380 nan 0.000 0.485 393 R N 2.377 122.881 120.500 0.007 0.000 2.778 393 R HA 0.215 4.556 4.340 0.003 0.000 0.277 393 R C 0.815 177.111 176.300 -0.007 0.000 0.977 393 R CA -0.672 55.429 56.100 0.002 0.000 0.950 393 R CB 1.340 31.646 30.300 0.009 0.000 1.165 393 R HN 0.615 nan 8.270 nan 0.000 0.474 394 Q N 0.804 120.596 119.800 -0.012 0.000 2.364 394 Q HA -0.150 4.192 4.340 0.003 0.000 0.209 394 Q C 0.619 176.614 176.000 -0.010 0.000 0.977 394 Q CA 1.329 57.119 55.803 -0.021 0.000 0.885 394 Q CB 0.042 28.767 28.738 -0.021 0.000 0.941 394 Q HN 0.448 nan 8.270 nan 0.000 0.464 395 N N -1.006 117.694 118.700 0.001 0.000 2.291 395 N HA 0.011 4.753 4.740 0.003 0.000 0.244 395 N C -0.604 174.915 175.510 0.016 0.000 1.216 395 N CA -0.045 53.010 53.050 0.008 0.000 0.879 395 N CB 0.604 39.096 38.487 0.008 0.000 1.167 395 N HN 0.064 nan 8.380 nan 0.000 0.515 396 Q N 0.518 120.328 119.800 0.017 0.000 2.903 396 Q HA 0.403 4.745 4.340 0.003 0.000 0.342 396 Q C 0.461 176.481 176.000 0.033 0.000 0.808 396 Q CA -0.131 55.688 55.803 0.027 0.000 1.004 396 Q CB 0.705 29.459 28.738 0.027 0.000 1.470 396 Q HN 0.187 nan 8.270 nan 0.000 0.387 397 I N 0.244 120.838 120.570 0.040 0.000 2.193 397 I HA -0.008 4.164 4.170 0.003 0.000 0.240 397 I C 0.875 177.055 176.117 0.104 0.000 1.084 397 I CA 0.783 62.113 61.300 0.051 0.000 1.365 397 I CB 0.302 38.328 38.000 0.044 0.000 1.064 397 I HN 0.267 nan 8.210 nan 0.000 0.410 398 A N 0.158 123.050 122.820 0.119 0.000 2.517 398 A HA 0.559 4.881 4.320 0.003 0.000 0.297 398 A C -0.609 177.009 177.584 0.056 0.000 1.050 398 A CA -0.630 51.477 52.037 0.116 0.000 0.694 398 A CB 1.062 20.177 19.000 0.192 0.000 1.277 398 A HN 0.028 nan 8.150 nan 0.000 0.400 399 V N 0.053 119.984 119.914 0.028 0.000 2.924 399 V HA 0.326 4.448 4.120 0.003 0.000 0.305 399 V C 0.588 176.668 176.094 -0.023 0.000 1.073 399 V CA 0.286 62.585 62.300 -0.002 0.000 1.098 399 V CB 0.751 32.562 31.823 -0.020 0.000 1.000 399 V HN 0.773 nan 8.190 nan 0.000 0.484 400 D N 1.017 121.398 120.400 -0.031 0.000 2.310 400 D HA -0.061 4.581 4.640 0.003 0.000 0.212 400 D C 1.910 178.183 176.300 -0.044 0.000 0.965 400 D CA 0.856 54.834 54.000 -0.037 0.000 0.879 400 D CB 0.097 40.879 40.800 -0.030 0.000 0.921 400 D HN 0.737 nan 8.370 nan 0.000 0.510 401 E N 0.244 120.408 120.200 -0.059 0.000 2.160 401 E HA -0.132 4.220 4.350 0.003 0.000 0.195 401 E C 2.217 178.848 176.600 0.053 0.000 0.991 401 E CA 0.623 57.004 56.400 -0.032 0.000 0.810 401 E CB -0.007 29.626 29.700 -0.111 0.000 0.742 401 E HN 0.575 nan 8.360 nan 0.000 0.466 402 I N -3.332 117.227 120.570 -0.017 0.000 3.939 402 I HA 0.201 4.372 4.170 0.003 0.000 0.313 402 I C 2.273 178.283 176.117 -0.178 0.000 1.274 402 I CA 0.018 61.245 61.300 -0.121 0.000 1.301 402 I CB 0.082 37.969 38.000 -0.188 0.000 1.105 402 I HN -0.171 nan 8.210 nan 0.000 0.427 403 R N 0.978 121.413 120.500 -0.109 0.000 2.210 403 R HA 0.063 4.405 4.340 0.003 0.000 0.203 403 R C 1.526 177.774 176.300 -0.088 0.000 1.010 403 R CA 0.865 56.903 56.100 -0.103 0.000 1.008 403 R CB 0.358 30.625 30.300 -0.054 0.000 0.923 403 R HN 0.383 nan 8.270 nan 0.000 0.469 404 E N -0.795 119.365 120.200 -0.066 0.000 2.414 404 E HA 0.095 4.447 4.350 0.003 0.000 0.208 404 E C 0.691 177.273 176.600 -0.031 0.000 0.820 404 E CA 0.294 56.667 56.400 -0.045 0.000 1.143 404 E CB 0.792 30.475 29.700 -0.027 0.000 1.150 404 E HN 0.152 nan 8.360 nan 0.000 0.540 405 R N 0.738 121.229 120.500 -0.016 0.000 2.629 405 R HA 0.246 4.588 4.340 0.003 0.000 0.386 405 R C 0.028 176.374 176.300 0.077 0.000 1.071 405 R CA -0.330 55.795 56.100 0.041 0.000 1.104 405 R CB 0.565 30.904 30.300 0.065 0.000 1.370 405 R HN -0.097 nan 8.270 nan 0.000 0.574 406 L N 1.601 122.757 121.223 -0.112 0.000 2.584 406 L HA 0.015 4.357 4.340 0.003 0.000 0.272 406 L C 0.150 176.859 176.870 -0.269 0.000 1.195 406 L CA 1.203 55.767 54.840 -0.460 0.000 0.920 406 L CB -0.585 41.008 42.059 -0.776 0.000 1.173 406 L HN 0.426 nan 8.230 nan 0.000 0.489 407 F N 2.085 121.920 119.950 -0.193 0.000 3.057 407 F HA -0.352 4.176 4.527 0.003 0.000 0.287 407 F C 1.653 177.528 175.800 0.124 0.000 0.834 407 F CA 0.810 58.847 58.000 0.062 0.000 1.147 407 F CB -1.221 37.794 39.000 0.026 0.000 1.245 407 F HN 0.760 nan 8.300 nan 0.000 0.509 408 E N 1.065 121.454 120.200 0.315 0.000 2.118 408 E HA -0.252 4.100 4.350 0.003 0.000 0.195 408 E C 1.825 178.532 176.600 0.177 0.000 0.992 408 E CA 1.864 58.382 56.400 0.197 0.000 0.804 408 E CB -0.041 29.754 29.700 0.158 0.000 0.741 408 E HN 0.714 nan 8.360 nan 0.000 0.458 409 Q N -0.228 119.704 119.800 0.219 0.000 2.297 409 Q HA -0.065 4.277 4.340 0.003 0.000 0.204 409 Q C 1.734 177.804 176.000 0.117 0.000 0.962 409 Q CA 1.253 57.151 55.803 0.158 0.000 0.879 409 Q CB 0.570 29.418 28.738 0.182 0.000 0.947 409 Q HN 0.361 nan 8.270 nan 0.000 0.462 410 V N -2.567 117.425 119.914 0.129 0.000 3.121 410 V HA 0.367 4.489 4.120 0.003 0.000 0.344 410 V C -0.043 176.055 176.094 0.006 0.000 1.390 410 V CA -0.335 61.980 62.300 0.025 0.000 1.177 410 V CB -0.607 31.169 31.823 -0.079 0.000 1.163 410 V HN 0.162 nan 8.190 nan 0.000 0.484 411 M N -0.979 118.654 119.600 0.055 0.000 3.012 411 M HA 0.475 4.957 4.480 0.003 0.000 0.272 411 M C 0.673 177.005 176.300 0.053 0.000 1.187 411 M CA -0.669 54.661 55.300 0.050 0.000 0.813 411 M CB 1.350 33.995 32.600 0.075 0.000 1.626 411 M HN -0.003 nan 8.290 nan 0.000 0.507 412 R N 0.696 121.221 120.500 0.042 0.000 2.159 412 R HA 0.267 4.609 4.340 0.003 0.000 0.237 412 R C 0.292 176.611 176.300 0.033 0.000 1.131 412 R CA 1.385 57.503 56.100 0.031 0.000 0.982 412 R CB 0.088 30.401 30.300 0.022 0.000 0.868 412 R HN 0.709 nan 8.270 nan 0.000 0.453 413 I N -0.373 120.223 120.570 0.043 0.000 2.918 413 I HA 0.387 4.558 4.170 0.003 0.000 0.301 413 I C -0.832 175.312 176.117 0.046 0.000 1.312 413 I CA -1.167 60.154 61.300 0.035 0.000 1.007 413 I CB 2.198 40.209 38.000 0.017 0.000 1.281 413 I HN 0.172 nan 8.210 nan 0.000 0.440 414 G N 6.284 115.105 108.800 0.035 0.000 2.398 414 G HA2 0.416 4.377 3.960 0.003 0.000 0.246 414 G HA3 0.416 4.377 3.960 0.003 0.000 0.246 414 G C -0.390 174.499 174.900 -0.020 0.000 1.289 414 G CA -0.390 44.725 45.100 0.025 0.000 0.869 414 G HN 0.533 nan 8.290 nan 0.000 0.543 415 L N 1.127 122.310 121.223 -0.066 0.000 2.469 415 L HA 0.401 4.743 4.340 0.003 0.000 0.253 415 L C -0.064 176.709 176.870 -0.162 0.000 1.143 415 L CA -0.863 53.908 54.840 -0.115 0.000 0.804 415 L CB 1.109 43.066 42.059 -0.169 0.000 1.214 415 L HN 0.384 nan 8.230 nan 0.000 0.476 416 D N 0.651 120.954 120.400 -0.162 0.000 2.454 416 D HA 0.164 4.806 4.640 0.003 0.000 0.247 416 D C 0.339 176.497 176.300 -0.236 0.000 1.129 416 D CA -0.531 53.364 54.000 -0.176 0.000 0.877 416 D CB 1.562 42.288 40.800 -0.124 0.000 1.082 416 D HN 0.294 nan 8.370 nan 0.000 0.537 417 L N 6.457 127.483 121.223 -0.328 0.000 1.989 417 L HA 0.064 4.405 4.340 0.003 0.000 0.211 417 L C -1.040 175.571 176.870 -0.431 0.000 1.071 417 L CA 1.995 56.581 54.840 -0.424 0.000 0.749 417 L CB -1.202 40.498 42.059 -0.599 0.000 0.890 417 L HN 0.342 nan 8.230 nan 0.000 0.431 418 P HA -0.174 nan 4.420 nan 0.000 0.216 418 P C 1.540 178.599 177.300 -0.403 0.000 1.153 418 P CA 2.150 64.878 63.100 -0.620 0.000 0.858 418 P CB -0.187 31.374 31.700 -0.232 0.000 0.789 419 A N -0.774 121.912 122.820 -0.223 0.000 1.898 419 A HA -0.156 4.166 4.320 0.003 0.000 0.216 419 A C 2.206 179.699 177.584 -0.152 0.000 1.181 419 A CA 1.368 53.316 52.037 -0.149 0.000 0.620 419 A CB -1.656 17.270 19.000 -0.123 0.000 0.819 419 A HN 0.098 nan 8.150 nan 0.000 0.442 420 L N -0.235 120.900 121.223 -0.146 0.000 2.042 420 L HA -0.269 4.073 4.340 0.003 0.000 0.210 420 L C 2.335 179.186 176.870 -0.031 0.000 1.076 420 L CA 1.809 56.635 54.840 -0.023 0.000 0.749 420 L CB -0.801 41.241 42.059 -0.029 0.000 0.893 420 L HN 0.526 nan 8.230 nan 0.000 0.432 421 N N -0.293 118.280 118.700 -0.211 0.000 2.104 421 N HA -0.209 4.533 4.740 0.003 0.000 0.190 421 N C 1.935 177.389 175.510 -0.092 0.000 1.024 421 N CA 1.339 54.236 53.050 -0.254 0.000 0.853 421 N CB -0.152 37.902 38.487 -0.723 0.000 1.008 421 N HN 0.330 nan 8.380 nan 0.000 0.424 422 M N 0.151 119.714 119.600 -0.061 0.000 2.156 422 M HA -0.138 4.344 4.480 0.003 0.000 0.264 422 M C 2.298 178.603 176.300 0.009 0.000 1.067 422 M CA 1.236 56.567 55.300 0.052 0.000 1.131 422 M CB -0.137 32.524 32.600 0.102 0.000 1.368 422 M HN 0.075 nan 8.290 nan 0.000 0.416 423 Q N 0.611 120.348 119.800 -0.106 0.000 2.124 423 Q HA -0.179 4.163 4.340 0.003 0.000 0.202 423 Q C 1.969 177.921 176.000 -0.081 0.000 0.977 423 Q CA 1.679 57.299 55.803 -0.305 0.000 0.850 423 Q CB -0.079 28.211 28.738 -0.746 0.000 0.901 423 Q HN 0.182 nan 8.270 nan 0.000 0.429 424 R N -0.229 120.369 120.500 0.164 0.000 2.075 424 R HA -0.066 4.276 4.340 0.003 0.000 0.232 424 R C 2.215 178.566 176.300 0.085 0.000 1.126 424 R CA 1.846 58.112 56.100 0.278 0.000 0.963 424 R CB -0.692 29.672 30.300 0.107 0.000 0.858 424 R HN 0.424 nan 8.270 nan 0.000 0.435 425 S N -0.013 115.721 115.700 0.056 0.000 2.400 425 S HA -0.172 4.300 4.470 0.003 0.000 0.232 425 S C 1.926 176.639 174.600 0.188 0.000 1.025 425 S CA 1.152 59.413 58.200 0.100 0.000 0.993 425 S CB -0.334 62.941 63.200 0.124 0.000 0.808 425 S HN 0.386 nan 8.310 nan 0.000 0.478 426 R N 1.164 121.782 120.500 0.195 0.000 2.075 426 R HA 0.032 4.374 4.340 0.003 0.000 0.226 426 R C 2.208 178.661 176.300 0.254 0.000 1.114 426 R CA 1.209 57.442 56.100 0.222 0.000 0.972 426 R CB -0.608 29.835 30.300 0.238 0.000 0.869 426 R HN 0.473 nan 8.270 nan 0.000 0.437 427 D N 0.713 121.325 120.400 0.352 0.000 2.133 427 D HA -0.203 4.439 4.640 0.003 0.000 0.195 427 D C 1.316 177.840 176.300 0.373 0.000 0.997 427 D CA 1.461 55.704 54.000 0.405 0.000 0.840 427 D CB -0.106 41.121 40.800 0.713 0.000 0.947 427 D HN 0.412 nan 8.370 nan 0.000 0.452 428 H N -1.417 117.766 119.070 0.188 0.000 2.547 428 H HA 0.222 4.780 4.556 0.003 0.000 0.266 428 H C 1.134 176.536 175.328 0.124 0.000 0.988 428 H CA 0.095 56.229 56.048 0.144 0.000 1.147 428 H CB 0.197 30.046 29.762 0.145 0.000 1.365 428 H HN 0.306 nan 8.280 nan 0.000 0.589 429 G N 1.666 110.601 108.800 0.226 0.000 2.283 429 G HA2 -0.297 3.664 3.960 0.003 0.000 0.280 429 G HA3 -0.297 3.664 3.960 0.003 0.000 0.280 429 G C 0.146 175.154 174.900 0.181 0.000 1.029 429 G CA 0.001 45.195 45.100 0.157 0.000 0.840 429 G HN 0.290 nan 8.290 nan 0.000 0.505 430 L N 0.286 121.653 121.223 0.240 0.000 2.367 430 L HA 0.307 4.649 4.340 0.003 0.000 0.275 430 L C -1.205 175.842 176.870 0.295 0.000 1.129 430 L CA -1.857 53.175 54.840 0.319 0.000 0.839 430 L CB 0.483 42.745 42.059 0.338 0.000 1.133 430 L HN -0.028 nan 8.230 nan 0.000 0.453 431 P HA 0.032 nan 4.420 nan 0.000 0.269 431 P C 0.131 177.539 177.300 0.179 0.000 1.217 431 P CA -0.165 62.947 63.100 0.020 0.000 0.783 431 P CB 0.506 31.940 31.700 -0.443 0.000 0.898 432 G N -0.167 108.681 108.800 0.080 0.000 2.621 432 G HA2 -0.009 3.952 3.960 0.003 0.000 0.271 432 G HA3 -0.009 3.952 3.960 0.003 0.000 0.271 432 G C 0.361 175.393 174.900 0.220 0.000 1.236 432 G CA -0.220 44.968 45.100 0.147 0.000 0.958 432 G HN 0.500 nan 8.290 nan 0.000 0.512 433 Y N 0.362 120.707 120.300 0.076 0.000 2.069 433 Y HA -0.266 4.286 4.550 0.003 0.000 0.278 433 Y C 2.692 178.652 175.900 0.100 0.000 1.175 433 Y CA 2.694 60.855 58.100 0.101 0.000 1.134 433 Y CB -0.120 38.332 38.460 -0.014 0.000 0.965 433 Y HN 0.428 nan 8.280 nan 0.000 0.498 434 N N 0.289 119.011 118.700 0.037 0.000 2.166 434 N HA -0.149 4.593 4.740 0.003 0.000 0.186 434 N C 1.933 177.378 175.510 -0.108 0.000 1.019 434 N CA 1.334 54.337 53.050 -0.078 0.000 0.856 434 N CB -0.726 37.774 38.487 0.022 0.000 0.993 434 N HN 0.560 nan 8.380 nan 0.000 0.426 435 A N -0.224 122.519 122.820 -0.129 0.000 1.902 435 A HA -0.115 4.206 4.320 0.003 0.000 0.217 435 A C 2.065 179.467 177.584 -0.302 0.000 1.181 435 A CA 1.032 52.916 52.037 -0.254 0.000 0.623 435 A CB -1.033 17.737 19.000 -0.384 0.000 0.818 435 A HN 0.430 nan 8.150 nan 0.000 0.443 436 W N -0.384 120.899 121.300 -0.029 0.000 2.436 436 W HA -0.039 4.623 4.660 0.002 0.000 0.284 436 W C 2.557 179.081 176.519 0.008 0.000 1.225 436 W CA 0.591 57.945 57.345 0.015 0.000 1.271 436 W CB 0.001 29.445 29.460 -0.026 0.000 1.114 436 W HN 0.165 nan 8.180 nan 0.000 0.559 437 R N 0.380 120.884 120.500 0.007 0.000 2.073 437 R HA -0.124 4.218 4.340 0.003 0.000 0.234 437 R C 2.034 178.335 176.300 0.001 0.000 1.134 437 R CA 1.422 57.470 56.100 -0.086 0.000 0.952 437 R CB -1.044 29.081 30.300 -0.292 0.000 0.850 437 R HN 0.271 nan 8.270 nan 0.000 0.433 438 R N 0.069 120.563 120.500 -0.010 0.000 2.083 438 R HA -0.169 4.172 4.340 0.003 0.000 0.237 438 R C 2.264 178.589 176.300 0.041 0.000 1.137 438 R CA 1.636 57.735 56.100 -0.002 0.000 0.951 438 R CB -0.471 29.813 30.300 -0.026 0.000 0.851 438 R HN 0.149 nan 8.270 nan 0.000 0.434 439 F N 0.726 120.648 119.950 -0.048 0.000 2.120 439 F HA -0.261 4.268 4.527 0.002 0.000 0.300 439 F C 1.864 177.708 175.800 0.073 0.000 1.095 439 F CA 1.546 59.551 58.000 0.008 0.000 1.249 439 F CB -0.477 38.551 39.000 0.046 0.000 0.995 439 F HN 0.067 nan 8.300 nan 0.000 0.480 440 c N 0.963 119.564 118.600 0.001 0.000 2.539 440 c HA 0.334 4.906 4.570 0.003 0.000 0.271 440 c C 1.920 175.979 174.090 -0.053 0.000 1.412 440 c CA 0.748 57.035 56.329 -0.070 0.000 1.729 440 c CB -1.506 41.061 42.510 0.095 0.000 1.739 440 c HN 0.926 nan 8.230 nan 0.000 0.570 441 G N 0.646 109.413 108.800 -0.056 0.000 2.147 441 G HA2 -0.235 3.727 3.960 0.003 0.000 0.244 441 G HA3 -0.235 3.727 3.960 0.003 0.000 0.244 441 G C -0.108 174.784 174.900 -0.012 0.000 1.005 441 G CA -0.029 45.048 45.100 -0.038 0.000 0.713 441 G HN 0.535 nan 8.290 nan 0.000 0.515 442 L N 0.182 121.401 121.223 -0.007 0.000 2.334 442 L HA 0.496 4.838 4.340 0.003 0.000 0.275 442 L C -1.863 174.997 176.870 -0.016 0.000 1.036 442 L CA -2.529 52.308 54.840 -0.005 0.000 0.807 442 L CB 1.385 43.440 42.059 -0.007 0.000 1.231 442 L HN -0.157 nan 8.230 nan 0.000 0.438 443 P HA 0.033 nan 4.420 nan 0.000 0.266 443 P C -1.377 175.923 177.300 -0.001 0.000 1.195 443 P CA -0.110 62.991 63.100 0.002 0.000 0.768 443 P CB 0.386 32.095 31.700 0.015 0.000 0.838 444 Q N 3.904 123.707 119.800 0.004 0.000 2.425 444 Q HA 0.316 4.658 4.340 0.003 0.000 0.254 444 Q C -2.139 173.891 176.000 0.051 0.000 1.032 444 Q CA -1.865 53.946 55.803 0.013 0.000 0.798 444 Q CB 0.642 29.377 28.738 -0.004 0.000 1.210 444 Q HN 0.358 nan 8.270 nan 0.000 0.491 445 P HA -0.012 nan 4.420 nan 0.000 0.271 445 P C -0.396 176.952 177.300 0.081 0.000 1.220 445 P CA 0.032 63.186 63.100 0.089 0.000 0.768 445 P CB 1.390 33.161 31.700 0.118 0.000 0.848 446 E N 0.883 121.116 120.200 0.055 0.000 2.372 446 E HA 0.045 4.397 4.350 0.003 0.000 0.201 446 E C 1.018 177.643 176.600 0.042 0.000 0.938 446 E CA 0.829 57.258 56.400 0.047 0.000 0.944 446 E CB -0.008 29.712 29.700 0.034 0.000 0.937 446 E HN 0.584 nan 8.360 nan 0.000 0.495 447 T N -2.136 112.441 114.554 0.038 0.000 2.948 447 T HA 0.337 4.689 4.350 0.003 0.000 0.285 447 T C 1.240 175.959 174.700 0.032 0.000 1.019 447 T CA -0.470 61.649 62.100 0.032 0.000 1.013 447 T CB 1.952 70.836 68.868 0.026 0.000 1.117 447 T HN -0.186 nan 8.240 nan 0.000 0.533 448 V N 1.318 121.248 119.914 0.027 0.000 2.490 448 V HA 0.073 4.195 4.120 0.003 0.000 0.250 448 V C 2.344 178.450 176.094 0.020 0.000 1.061 448 V CA 2.715 65.029 62.300 0.023 0.000 1.064 448 V CB -1.262 30.573 31.823 0.021 0.000 0.670 448 V HN 1.090 nan 8.190 nan 0.000 0.461 449 G N -1.335 107.477 108.800 0.020 0.000 2.404 449 G HA2 -0.268 3.694 3.960 0.003 0.000 0.215 449 G HA3 -0.268 3.694 3.960 0.003 0.000 0.215 449 G C 1.430 176.343 174.900 0.022 0.000 1.174 449 G CA 0.913 46.024 45.100 0.019 0.000 0.780 449 G HN 0.573 nan 8.290 nan 0.000 0.537 450 Q N -0.664 119.152 119.800 0.028 0.000 2.084 450 Q HA -0.027 4.315 4.340 0.003 0.000 0.202 450 Q C 2.481 178.507 176.000 0.043 0.000 0.978 450 Q CA 1.035 56.858 55.803 0.035 0.000 0.844 450 Q CB -0.263 28.499 28.738 0.039 0.000 0.898 450 Q HN 0.400 nan 8.270 nan 0.000 0.426 451 L N 0.453 121.701 121.223 0.042 0.000 2.083 451 L HA -0.072 4.270 4.340 0.003 0.000 0.209 451 L C 2.045 178.927 176.870 0.021 0.000 1.083 451 L CA 2.167 57.029 54.840 0.037 0.000 0.752 451 L CB -0.947 41.120 42.059 0.013 0.000 0.899 451 L HN 0.189 nan 8.230 nan 0.000 0.433 452 G N -2.007 106.803 108.800 0.016 0.000 2.418 452 G HA2 -0.251 3.710 3.960 0.003 0.000 0.217 452 G HA3 -0.251 3.710 3.960 0.003 0.000 0.217 452 G C 1.458 176.367 174.900 0.016 0.000 1.158 452 G CA 1.169 46.276 45.100 0.011 0.000 0.771 452 G HN 0.423 nan 8.290 nan 0.000 0.545 453 T N 0.712 115.279 114.554 0.022 0.000 2.746 453 T HA -0.097 4.254 4.350 0.003 0.000 0.267 453 T C 2.555 177.273 174.700 0.031 0.000 1.039 453 T CA 1.198 63.312 62.100 0.024 0.000 1.142 453 T CB -0.246 68.637 68.868 0.024 0.000 0.866 453 T HN 0.055 nan 8.240 nan 0.000 0.444 454 V N 1.464 121.405 119.914 0.045 0.000 2.343 454 V HA -0.070 4.051 4.120 0.003 0.000 0.247 454 V C 2.286 178.411 176.094 0.052 0.000 1.051 454 V CA 1.455 63.794 62.300 0.064 0.000 1.036 454 V CB -0.530 31.360 31.823 0.112 0.000 0.654 454 V HN 0.464 nan 8.190 nan 0.000 0.451 455 L N -0.956 120.286 121.223 0.031 0.000 2.554 455 L HA 0.150 4.492 4.340 0.003 0.000 0.226 455 L C 1.160 178.034 176.870 0.006 0.000 1.137 455 L CA 0.193 55.039 54.840 0.009 0.000 0.863 455 L CB -0.329 41.719 42.059 -0.018 0.000 0.985 455 L HN 0.291 nan 8.230 nan 0.000 0.451 456 R N 1.227 121.734 120.500 0.012 0.000 3.502 456 R HA -0.207 4.135 4.340 0.003 0.000 0.266 456 R C -0.193 176.109 176.300 0.004 0.000 1.077 456 R CA 0.469 56.575 56.100 0.009 0.000 0.718 456 R CB -1.924 28.381 30.300 0.009 0.000 1.120 456 R HN 0.359 nan 8.270 nan 0.000 0.457 457 N N 0.215 118.917 118.700 0.002 0.000 2.875 457 N HA 0.024 4.766 4.740 0.003 0.000 0.253 457 N C 0.089 175.598 175.510 -0.001 0.000 1.296 457 N CA -0.327 52.722 53.050 -0.001 0.000 0.816 457 N CB 1.053 39.536 38.487 -0.007 0.000 1.504 457 N HN 0.063 nan 8.380 nan 0.000 0.582 458 L N 4.157 125.382 121.223 0.002 0.000 2.093 458 L HA 0.116 4.458 4.340 0.003 0.000 0.208 458 L C 2.179 179.050 176.870 0.002 0.000 1.085 458 L CA 1.959 56.801 54.840 0.004 0.000 0.755 458 L CB -0.284 41.778 42.059 0.006 0.000 0.904 458 L HN 0.590 nan 8.230 nan 0.000 0.435 459 K N -0.879 119.522 120.400 0.002 0.000 2.032 459 K HA -0.226 4.096 4.320 0.003 0.000 0.209 459 K C 2.139 178.739 176.600 0.000 0.000 1.048 459 K CA 1.898 58.186 56.287 0.002 0.000 0.927 459 K CB -0.330 32.171 32.500 0.002 0.000 0.712 459 K HN 0.326 nan 8.250 nan 0.000 0.441 460 L N 0.943 122.164 121.223 -0.004 0.000 2.056 460 L HA -0.050 4.292 4.340 0.003 0.000 0.207 460 L C 2.176 179.041 176.870 -0.009 0.000 1.078 460 L CA 2.026 56.861 54.840 -0.008 0.000 0.749 460 L CB -0.769 41.278 42.059 -0.019 0.000 0.901 460 L HN 0.219 nan 8.230 nan 0.000 0.433 461 A N -0.270 122.543 122.820 -0.011 0.000 1.908 461 A HA -0.246 4.076 4.320 0.003 0.000 0.218 461 A C 2.430 180.019 177.584 0.007 0.000 1.181 461 A CA 1.964 53.995 52.037 -0.009 0.000 0.627 461 A CB -0.559 18.439 19.000 -0.005 0.000 0.818 461 A HN 0.524 nan 8.150 nan 0.000 0.445 462 R N -0.416 120.089 120.500 0.008 0.000 2.081 462 R HA -0.100 4.242 4.340 0.003 0.000 0.235 462 R C 2.249 178.558 176.300 0.015 0.000 1.131 462 R CA 1.669 57.776 56.100 0.013 0.000 0.960 462 R CB -0.279 30.026 30.300 0.008 0.000 0.856 462 R HN 0.509 nan 8.270 nan 0.000 0.436 463 K N 0.574 120.981 120.400 0.012 0.000 2.057 463 K HA -0.125 4.197 4.320 0.003 0.000 0.207 463 K C 2.102 178.718 176.600 0.027 0.000 1.049 463 K CA 1.206 57.499 56.287 0.010 0.000 0.931 463 K CB -0.145 32.360 32.500 0.007 0.000 0.714 463 K HN 0.123 nan 8.250 nan 0.000 0.440 464 L N 0.286 121.542 121.223 0.055 0.000 2.027 464 L HA -0.179 4.163 4.340 0.003 0.000 0.206 464 L C 2.522 179.496 176.870 0.173 0.000 1.074 464 L CA 0.845 55.771 54.840 0.144 0.000 0.745 464 L CB -0.294 41.812 42.059 0.078 0.000 0.898 464 L HN 0.243 nan 8.230 nan 0.000 0.433 465 M N -0.614 119.041 119.600 0.091 0.000 2.159 465 M HA -0.218 4.264 4.480 0.003 0.000 0.263 465 M C 2.208 178.546 176.300 0.064 0.000 1.063 465 M CA 1.524 56.875 55.300 0.084 0.000 1.110 465 M CB -1.028 31.602 32.600 0.050 0.000 1.374 465 M HN 0.337 nan 8.290 nan 0.000 0.411 466 E N -0.196 120.023 120.200 0.031 0.000 2.150 466 E HA -0.210 4.141 4.350 0.003 0.000 0.193 466 E C 1.856 178.436 176.600 -0.033 0.000 0.985 466 E CA 0.968 57.369 56.400 0.002 0.000 0.814 466 E CB 0.258 29.953 29.700 -0.008 0.000 0.752 466 E HN 0.447 nan 8.360 nan 0.000 0.466 467 Q N -0.688 119.070 119.800 -0.070 0.000 2.062 467 Q HA -0.099 4.243 4.340 0.003 0.000 0.196 467 Q C 1.665 177.515 176.000 -0.251 0.000 0.967 467 Q CA 1.283 56.944 55.803 -0.237 0.000 0.832 467 Q CB -0.189 28.282 28.738 -0.445 0.000 0.899 467 Q HN 0.466 nan 8.270 nan 0.000 0.442 468 Y N -1.150 119.155 120.300 0.008 0.000 2.507 468 Y HA 0.230 4.782 4.550 0.003 0.000 0.263 468 Y C 1.785 177.697 175.900 0.019 0.000 1.093 468 Y CA 0.612 58.723 58.100 0.017 0.000 1.285 468 Y CB 0.442 38.914 38.460 0.020 0.000 1.115 468 Y HN 0.286 nan 8.280 nan 0.000 0.533 469 G N -0.277 108.617 108.800 0.158 0.000 2.458 469 G HA2 -0.314 3.648 3.960 0.003 0.000 0.237 469 G HA3 -0.314 3.648 3.960 0.003 0.000 0.237 469 G C 0.527 175.483 174.900 0.093 0.000 1.113 469 G CA 0.725 45.884 45.100 0.098 0.000 0.655 469 G HN 0.489 nan 8.290 nan 0.000 0.513 470 T N -0.117 114.506 114.554 0.115 0.000 2.956 470 T HA 0.623 4.974 4.350 0.003 0.000 0.312 470 T C -2.342 172.397 174.700 0.065 0.000 1.151 470 T CA -0.379 61.769 62.100 0.080 0.000 1.024 470 T CB 2.182 71.089 68.868 0.066 0.000 1.140 470 T HN -0.086 nan 8.240 nan 0.000 0.473 471 P HA 0.034 nan 4.420 nan 0.000 0.228 471 P C 1.235 178.591 177.300 0.094 0.000 1.151 471 P CA 0.453 63.579 63.100 0.044 0.000 0.770 471 P CB 0.158 31.921 31.700 0.105 0.000 0.786 472 N N -0.409 118.333 118.700 0.071 0.000 2.223 472 N HA -0.099 4.643 4.740 0.003 0.000 0.185 472 N C 1.044 176.575 175.510 0.035 0.000 1.016 472 N CA 1.103 54.187 53.050 0.057 0.000 0.863 472 N CB -0.610 37.901 38.487 0.039 0.000 0.983 472 N HN 0.164 nan 8.380 nan 0.000 0.429 473 N N 0.270 118.972 118.700 0.004 0.000 2.236 473 N HA 0.178 4.920 4.740 0.003 0.000 0.196 473 N C 0.052 175.392 175.510 -0.283 0.000 1.114 473 N CA -0.103 52.940 53.050 -0.012 0.000 0.859 473 N CB 0.565 39.121 38.487 0.115 0.000 0.982 473 N HN 0.240 nan 8.380 nan 0.000 0.493 474 I N 2.010 122.259 120.570 -0.535 0.000 2.741 474 I HA -0.099 4.073 4.170 0.003 0.000 0.288 474 I C 0.211 176.080 176.117 -0.412 0.000 1.192 474 I CA 0.292 60.938 61.300 -1.089 0.000 1.426 474 I CB 0.251 37.846 38.000 -0.676 0.000 1.367 474 I HN -0.079 nan 8.210 nan 0.000 0.563 475 D N 5.938 126.162 120.400 -0.293 0.000 2.443 475 D HA -0.051 4.591 4.640 0.003 0.000 0.239 475 D C 1.120 177.504 176.300 0.139 0.000 1.136 475 D CA -0.095 53.957 54.000 0.086 0.000 0.879 475 D CB 1.419 42.357 40.800 0.229 0.000 1.195 475 D HN 0.438 nan 8.370 nan 0.000 0.443 476 I N 2.195 122.883 120.570 0.197 0.000 2.151 476 I HA -0.237 3.935 4.170 0.003 0.000 0.243 476 I C 1.939 178.142 176.117 0.144 0.000 1.080 476 I CA 1.426 62.828 61.300 0.170 0.000 1.339 476 I CB -0.279 37.735 38.000 0.024 0.000 1.039 476 I HN 0.643 nan 8.210 nan 0.000 0.409 477 W N 0.360 121.664 121.300 0.007 0.000 2.355 477 W HA -0.306 4.356 4.660 0.002 0.000 0.309 477 W C 2.510 179.046 176.519 0.028 0.000 1.206 477 W CA 2.429 59.775 57.345 0.001 0.000 1.284 477 W CB -0.465 28.993 29.460 -0.003 0.000 1.145 477 W HN 0.233 nan 8.180 nan 0.000 0.502 478 M N 1.008 120.754 119.600 0.243 0.000 2.065 478 M HA 0.002 4.484 4.480 0.003 0.000 0.259 478 M C 2.276 178.482 176.300 -0.157 0.000 1.069 478 M CA 2.640 57.968 55.300 0.046 0.000 1.110 478 M CB -1.407 31.352 32.600 0.266 0.000 1.328 478 M HN 0.071 nan 8.290 nan 0.000 0.405 479 G N -1.280 107.452 108.800 -0.112 0.000 2.446 479 G HA2 -0.152 3.809 3.960 0.003 0.000 0.217 479 G HA3 -0.152 3.809 3.960 0.003 0.000 0.217 479 G C 1.522 176.391 174.900 -0.051 0.000 1.168 479 G CA 0.854 45.825 45.100 -0.215 0.000 0.771 479 G HN 0.650 nan 8.290 nan 0.000 0.551 480 G N 0.580 109.377 108.800 -0.004 0.000 2.446 480 G HA2 -0.162 3.800 3.960 0.003 0.000 0.217 480 G HA3 -0.162 3.800 3.960 0.003 0.000 0.217 480 G C 1.903 176.691 174.900 -0.186 0.000 1.168 480 G CA 2.116 47.186 45.100 -0.050 0.000 0.771 480 G HN 0.920 nan 8.290 nan 0.000 0.551 481 V N -1.954 117.712 119.914 -0.414 0.000 3.217 481 V HA 0.113 4.235 4.120 0.003 0.000 0.264 481 V C 2.344 178.270 176.094 -0.281 0.000 1.135 481 V CA 1.912 63.951 62.300 -0.435 0.000 1.142 481 V CB 0.050 31.370 31.823 -0.838 0.000 0.754 481 V HN 0.176 nan 8.190 nan 0.000 0.484 482 S N -0.164 115.395 115.700 -0.235 0.000 2.461 482 S HA 0.077 4.549 4.470 0.003 0.000 0.228 482 S C 0.834 175.376 174.600 -0.096 0.000 1.005 482 S CA 0.285 58.390 58.200 -0.158 0.000 0.942 482 S CB -0.252 62.843 63.200 -0.174 0.000 0.776 482 S HN 0.778 nan 8.310 nan 0.000 0.514 483 E N 2.589 122.750 120.200 -0.065 0.000 2.373 483 E HA 0.113 4.465 4.350 0.003 0.000 0.267 483 E C -2.444 174.143 176.600 -0.022 0.000 1.032 483 E CA -1.820 54.572 56.400 -0.013 0.000 0.889 483 E CB 0.212 29.936 29.700 0.040 0.000 0.984 483 E HN 0.186 nan 8.360 nan 0.000 0.425 484 P HA -0.033 nan 4.420 nan 0.000 0.268 484 P C -0.424 176.870 177.300 -0.009 0.000 1.204 484 P CA 0.326 63.422 63.100 -0.008 0.000 0.768 484 P CB 0.517 32.217 31.700 0.001 0.000 0.842 485 L N 2.887 124.102 121.223 -0.014 0.000 2.416 485 L HA 0.191 4.532 4.340 0.003 0.000 0.272 485 L C 1.316 178.178 176.870 -0.013 0.000 1.161 485 L CA -0.340 54.488 54.840 -0.019 0.000 0.845 485 L CB -0.152 41.897 42.059 -0.017 0.000 1.119 485 L HN 0.307 nan 8.230 nan 0.000 0.464 486 K N 2.414 122.804 120.400 -0.017 0.000 2.380 486 K HA 0.054 4.376 4.320 0.003 0.000 0.267 486 K C 0.314 176.908 176.600 -0.009 0.000 0.990 486 K CA -0.265 56.017 56.287 -0.008 0.000 0.946 486 K CB 0.391 32.888 32.500 -0.005 0.000 0.937 486 K HN 0.466 nan 8.250 nan 0.000 0.491 487 R N 2.322 122.820 120.500 -0.003 0.000 2.504 487 R HA -0.133 4.208 4.340 0.003 0.000 0.291 487 R C -0.406 175.891 176.300 -0.006 0.000 0.974 487 R CA 0.944 57.042 56.100 -0.003 0.000 1.077 487 R CB 0.056 30.356 30.300 0.000 0.000 0.926 487 R HN 0.649 nan 8.270 nan 0.000 0.407 488 K N 0.663 121.060 120.400 -0.006 0.000 3.274 488 K HA -0.206 4.116 4.320 0.003 0.000 0.300 488 K C 0.017 176.604 176.600 -0.021 0.000 1.230 488 K CA 1.052 57.334 56.287 -0.007 0.000 0.884 488 K CB -1.163 31.335 32.500 -0.002 0.000 1.242 488 K HN 0.915 nan 8.250 nan 0.000 0.467 489 G N -0.639 108.144 108.800 -0.029 0.000 2.714 489 G HA2 0.609 4.570 3.960 0.003 0.000 0.292 489 G HA3 0.609 4.570 3.960 0.003 0.000 0.292 489 G C -0.154 174.714 174.900 -0.054 0.000 1.308 489 G CA -0.730 44.336 45.100 -0.056 0.000 0.964 489 G HN 0.034 nan 8.290 nan 0.000 0.484 490 R N -0.458 119.991 120.500 -0.085 0.000 2.629 490 R HA 0.274 4.615 4.340 0.003 0.000 0.408 490 R C -0.052 176.205 176.300 -0.072 0.000 1.057 490 R CA -0.106 55.971 56.100 -0.038 0.000 1.119 490 R CB 0.358 30.673 30.300 0.025 0.000 1.403 490 R HN 0.585 nan 8.270 nan 0.000 0.576 491 V N -4.048 115.779 119.914 -0.145 0.000 3.078 491 V HA 0.927 5.049 4.120 0.003 0.000 0.311 491 V C 0.350 176.388 176.094 -0.093 0.000 1.138 491 V CA -1.080 61.120 62.300 -0.167 0.000 1.007 491 V CB 1.824 33.450 31.823 -0.329 0.000 1.045 491 V HN 0.061 nan 8.190 nan 0.000 0.432 492 G N 0.467 109.226 108.800 -0.068 0.000 2.543 492 G HA2 0.572 4.534 3.960 0.003 0.000 0.290 492 G HA3 0.572 4.534 3.960 0.003 0.000 0.290 492 G C -1.856 173.038 174.900 -0.010 0.000 1.310 492 G CA -1.047 44.038 45.100 -0.025 0.000 1.025 492 G HN 0.633 nan 8.290 nan 0.000 0.502 493 P HA -0.112 nan 4.420 nan 0.000 0.216 493 P C 2.087 179.409 177.300 0.036 0.000 1.153 493 P CA 0.471 63.601 63.100 0.050 0.000 0.858 493 P CB 0.123 31.857 31.700 0.057 0.000 0.789 494 L N -0.900 120.340 121.223 0.028 0.000 1.994 494 L HA -0.129 4.213 4.340 0.003 0.000 0.208 494 L C 2.235 179.093 176.870 -0.020 0.000 1.071 494 L CA 1.851 56.702 54.840 0.019 0.000 0.745 494 L CB -1.444 40.634 42.059 0.032 0.000 0.892 494 L HN -0.125 nan 8.230 nan 0.000 0.431 495 L N -0.712 120.483 121.223 -0.048 0.000 2.093 495 L HA -0.154 4.187 4.340 0.003 0.000 0.208 495 L C 2.642 179.443 176.870 -0.115 0.000 1.085 495 L CA 1.020 55.804 54.840 -0.093 0.000 0.755 495 L CB -0.903 41.075 42.059 -0.136 0.000 0.904 495 L HN 0.394 nan 8.230 nan 0.000 0.435 496 A N -0.577 122.178 122.820 -0.107 0.000 1.908 496 A HA -0.298 4.024 4.320 0.003 0.000 0.218 496 A C 2.532 179.928 177.584 -0.314 0.000 1.181 496 A CA 1.890 53.860 52.037 -0.111 0.000 0.627 496 A CB -1.243 17.764 19.000 0.012 0.000 0.818 496 A HN 0.624 nan 8.150 nan 0.000 0.445 497 c N -0.425 117.973 118.600 -0.337 0.000 2.432 497 c HA -0.048 4.523 4.570 0.003 0.000 0.277 497 c C 2.518 176.360 174.090 -0.414 0.000 1.249 497 c CA 1.158 57.082 56.329 -0.675 0.000 1.725 497 c CB -1.390 41.015 42.510 -0.176 0.000 2.028 497 c HN 0.573 nan 8.230 nan 0.000 0.477 498 I N 0.808 121.301 120.570 -0.129 0.000 2.179 498 I HA -0.157 4.015 4.170 0.003 0.000 0.242 498 I C 2.506 178.659 176.117 0.061 0.000 1.088 498 I CA 1.890 63.186 61.300 -0.007 0.000 1.357 498 I CB -0.393 37.571 38.000 -0.061 0.000 1.051 498 I HN 0.339 nan 8.210 nan 0.000 0.409 499 I N 0.519 121.145 120.570 0.092 0.000 2.202 499 I HA -0.193 3.979 4.170 0.003 0.000 0.242 499 I C 2.673 178.950 176.117 0.266 0.000 1.091 499 I CA 1.606 63.101 61.300 0.325 0.000 1.368 499 I CB -0.918 37.271 38.000 0.315 0.000 1.058 499 I HN 0.264 nan 8.210 nan 0.000 0.410 500 G N 0.193 108.998 108.800 0.009 0.000 2.418 500 G HA2 -0.222 3.740 3.960 0.003 0.000 0.217 500 G HA3 -0.222 3.740 3.960 0.003 0.000 0.217 500 G C 1.659 176.600 174.900 0.069 0.000 1.158 500 G CA 1.378 46.506 45.100 0.046 0.000 0.771 500 G HN 0.272 nan 8.290 nan 0.000 0.545 501 T N 0.445 114.940 114.554 -0.099 0.000 2.720 501 T HA -0.159 4.192 4.350 0.003 0.000 0.268 501 T C 2.343 177.043 174.700 -0.000 0.000 1.037 501 T CA 1.738 63.848 62.100 0.017 0.000 1.144 501 T CB -0.180 68.705 68.868 0.029 0.000 0.864 501 T HN 0.339 nan 8.240 nan 0.000 0.444 502 Q N 0.395 120.142 119.800 -0.090 0.000 2.020 502 Q HA -0.044 4.298 4.340 0.003 0.000 0.202 502 Q C 1.821 177.578 176.000 -0.405 0.000 0.982 502 Q CA 1.765 57.347 55.803 -0.369 0.000 0.838 502 Q CB -0.688 27.567 28.738 -0.806 0.000 0.899 502 Q HN 0.546 nan 8.270 nan 0.000 0.423 503 F N 0.048 119.916 119.950 -0.137 0.000 2.216 503 F HA -0.042 4.487 4.527 0.003 0.000 0.300 503 F C 2.463 178.344 175.800 0.135 0.000 1.085 503 F CA 1.380 59.367 58.000 -0.023 0.000 1.326 503 F CB -0.269 38.658 39.000 -0.122 0.000 1.027 503 F HN 0.123 nan 8.300 nan 0.000 0.497 504 R N 0.766 121.401 120.500 0.226 0.000 2.092 504 R HA -0.140 4.202 4.340 0.003 0.000 0.231 504 R C 2.053 178.394 176.300 0.069 0.000 1.119 504 R CA 1.416 57.614 56.100 0.164 0.000 0.970 504 R CB -0.089 30.299 30.300 0.147 0.000 0.864 504 R HN 0.168 nan 8.270 nan 0.000 0.440 505 K N 0.270 120.687 120.400 0.028 0.000 2.057 505 K HA -0.079 4.243 4.320 0.003 0.000 0.206 505 K C 2.048 178.654 176.600 0.011 0.000 1.050 505 K CA 1.286 57.574 56.287 0.001 0.000 0.935 505 K CB -0.086 32.389 32.500 -0.042 0.000 0.715 505 K HN 0.200 nan 8.250 nan 0.000 0.439 506 L N 0.535 121.744 121.223 -0.022 0.000 2.191 506 L HA -0.155 4.187 4.340 0.003 0.000 0.212 506 L C 2.685 179.638 176.870 0.138 0.000 1.103 506 L CA 1.054 55.923 54.840 0.048 0.000 0.769 506 L CB -0.325 41.737 42.059 0.006 0.000 0.908 506 L HN 0.218 nan 8.230 nan 0.000 0.438 507 R N 0.234 120.701 120.500 -0.057 0.000 2.048 507 R HA -0.106 4.235 4.340 0.003 0.000 0.224 507 R C 1.791 177.916 176.300 -0.291 0.000 1.163 507 R CA 1.442 57.176 56.100 -0.611 0.000 0.956 507 R CB -0.016 29.680 30.300 -1.006 0.000 0.849 507 R HN 0.173 nan 8.270 nan 0.000 0.435 508 D N -0.406 119.948 120.400 -0.075 0.000 2.218 508 D HA -0.065 4.577 4.640 0.003 0.000 0.204 508 D C 1.164 177.581 176.300 0.195 0.000 0.976 508 D CA 1.346 55.394 54.000 0.079 0.000 0.853 508 D CB -0.167 40.643 40.800 0.018 0.000 0.939 508 D HN 0.497 nan 8.370 nan 0.000 0.481 509 G N -0.272 108.660 108.800 0.219 0.000 3.609 509 G HA2 0.027 3.989 3.960 0.003 0.000 0.280 509 G HA3 0.027 3.989 3.960 0.003 0.000 0.280 509 G C -0.367 174.874 174.900 0.567 0.000 1.155 509 G CA -0.293 45.014 45.100 0.344 0.000 0.876 509 G HN -0.034 nan 8.290 nan 0.000 0.535 510 D N -0.014 120.685 120.400 0.498 0.000 2.414 510 D HA 0.203 4.844 4.640 0.003 0.000 0.232 510 D C 1.349 177.570 176.300 -0.131 0.000 1.070 510 D CA -0.805 53.383 54.000 0.314 0.000 0.839 510 D CB 1.346 42.425 40.800 0.466 0.000 1.079 510 D HN 0.066 nan 8.370 nan 0.000 0.521 511 R N 2.746 122.800 120.500 -0.744 0.000 2.189 511 R HA -0.034 4.307 4.340 0.003 0.000 0.223 511 R C 0.505 176.255 176.300 -0.918 0.000 1.092 511 R CA 1.168 56.401 56.100 -1.444 0.000 0.989 511 R CB -0.005 29.452 30.300 -1.404 0.000 0.876 511 R HN 0.366 nan 8.270 nan 0.000 0.457 512 F N -0.599 119.166 119.950 -0.308 0.000 2.647 512 F HA 0.172 4.700 4.527 0.002 0.000 0.300 512 F C 0.312 176.098 175.800 -0.024 0.000 1.106 512 F CA -0.895 56.993 58.000 -0.186 0.000 1.313 512 F CB 0.039 38.903 39.000 -0.227 0.000 1.007 512 F HN 0.083 nan 8.300 nan 0.000 0.536 513 W N 3.355 124.651 121.300 -0.005 0.000 2.343 513 W HA -0.153 4.508 4.660 0.002 0.000 0.337 513 W C 1.316 177.857 176.519 0.036 0.000 1.320 513 W CA -0.431 56.921 57.345 0.011 0.000 1.290 513 W CB 0.442 29.829 29.460 -0.121 0.000 1.206 513 W HN 0.540 nan 8.180 nan 0.000 0.565 514 W N 4.757 125.561 121.300 -0.826 0.000 2.364 514 W HA -0.202 4.459 4.660 0.003 0.000 0.281 514 W C 0.664 177.086 176.519 -0.161 0.000 1.219 514 W CA 1.498 58.657 57.345 -0.312 0.000 1.220 514 W CB -0.734 28.503 29.460 -0.371 0.000 1.127 514 W HN 0.472 nan 8.180 nan 0.000 0.556 515 E N 0.588 120.043 120.200 -1.242 0.000 2.474 515 E HA -0.076 4.276 4.350 0.003 0.000 0.194 515 E C 0.356 176.934 176.600 -0.036 0.000 1.041 515 E CA -0.267 55.659 56.400 -0.789 0.000 0.874 515 E CB -0.248 28.927 29.700 -0.874 0.000 0.914 515 E HN 0.007 nan 8.360 nan 0.000 0.498 516 N N 2.701 121.483 118.700 0.137 0.000 2.454 516 N HA -0.108 4.633 4.740 0.003 0.000 0.260 516 N C -0.193 175.373 175.510 0.094 0.000 1.218 516 N CA 0.244 53.452 53.050 0.262 0.000 0.904 516 N CB 0.560 39.170 38.487 0.204 0.000 1.065 516 N HN -0.059 nan 8.380 nan 0.000 0.462 517 E N 2.560 122.811 120.200 0.085 0.000 2.502 517 E HA 0.073 4.425 4.350 0.003 0.000 0.261 517 E C 0.923 177.516 176.600 -0.012 0.000 0.974 517 E CA 1.325 57.741 56.400 0.027 0.000 0.936 517 E CB 0.085 29.796 29.700 0.018 0.000 0.926 517 E HN 0.829 nan 8.360 nan 0.000 0.459 518 G N 2.973 111.756 108.800 -0.027 0.000 2.284 518 G HA2 -0.319 3.642 3.960 0.003 0.000 0.230 518 G HA3 -0.319 3.642 3.960 0.003 0.000 0.230 518 G C 1.035 175.873 174.900 -0.104 0.000 1.021 518 G CA 0.242 45.305 45.100 -0.062 0.000 0.619 518 G HN 0.463 nan 8.290 nan 0.000 0.510 519 V N 0.004 119.848 119.914 -0.117 0.000 2.270 519 V HA 0.308 4.430 4.120 0.003 0.000 0.245 519 V C 1.242 177.075 176.094 -0.435 0.000 1.043 519 V CA 2.041 64.197 62.300 -0.240 0.000 1.014 519 V CB -0.411 31.312 31.823 -0.167 0.000 0.645 519 V HN 0.285 nan 8.190 nan 0.000 0.447 520 F N -0.629 119.300 119.950 -0.035 0.000 2.593 520 F HA 0.546 5.076 4.527 0.004 0.000 0.320 520 F C 0.573 176.313 175.800 -0.101 0.000 1.060 520 F CA -0.838 57.115 58.000 -0.078 0.000 0.940 520 F CB 1.557 40.548 39.000 -0.015 0.000 1.268 520 F HN -0.051 nan 8.300 nan 0.000 0.475 521 S N 2.040 117.771 115.700 0.053 0.000 2.600 521 S HA 0.141 4.612 4.470 0.003 0.000 0.265 521 S C 1.221 175.828 174.600 0.012 0.000 1.325 521 S CA -0.605 57.589 58.200 -0.010 0.000 1.002 521 S CB 0.700 63.856 63.200 -0.074 0.000 0.921 521 S HN 0.935 nan 8.310 nan 0.000 0.554 522 M N 1.270 120.873 119.600 0.005 0.000 2.108 522 M HA -0.197 4.285 4.480 0.003 0.000 0.261 522 M C 2.333 178.641 176.300 0.014 0.000 1.066 522 M CA 1.850 57.159 55.300 0.015 0.000 1.107 522 M CB -0.445 32.161 32.600 0.010 0.000 1.356 522 M HN 0.900 nan 8.290 nan 0.000 0.406 523 Q N -0.418 119.377 119.800 -0.008 0.000 2.172 523 Q HA -0.198 4.144 4.340 0.003 0.000 0.200 523 Q C 1.678 177.664 176.000 -0.024 0.000 0.964 523 Q CA 1.419 57.220 55.803 -0.004 0.000 0.855 523 Q CB -0.752 27.982 28.738 -0.008 0.000 0.918 523 Q HN 0.676 nan 8.270 nan 0.000 0.444 524 Q N 0.695 120.419 119.800 -0.127 0.000 2.079 524 Q HA -0.034 4.308 4.340 0.003 0.000 0.200 524 Q C 2.272 178.229 176.000 -0.071 0.000 0.974 524 Q CA 1.127 56.750 55.803 -0.299 0.000 0.840 524 Q CB 0.032 28.449 28.738 -0.535 0.000 0.898 524 Q HN 0.382 nan 8.270 nan 0.000 0.430 525 R N 0.102 120.620 120.500 0.029 0.000 2.115 525 R HA -0.116 4.225 4.340 0.003 0.000 0.230 525 R C 2.301 178.715 176.300 0.191 0.000 1.111 525 R CA 0.829 57.041 56.100 0.186 0.000 0.976 525 R CB -0.102 30.297 30.300 0.165 0.000 0.870 525 R HN 0.258 nan 8.270 nan 0.000 0.445 526 Q N 0.614 120.481 119.800 0.110 0.000 2.119 526 Q HA -0.075 4.267 4.340 0.003 0.000 0.201 526 Q C 1.910 177.962 176.000 0.087 0.000 0.972 526 Q CA 1.755 57.616 55.803 0.096 0.000 0.847 526 Q CB 0.036 28.814 28.738 0.068 0.000 0.903 526 Q HN 0.323 nan 8.270 nan 0.000 0.433 527 A N 0.538 123.423 122.820 0.109 0.000 1.897 527 A HA -0.088 4.234 4.320 0.003 0.000 0.215 527 A C 2.218 179.835 177.584 0.056 0.000 1.181 527 A CA 0.867 52.980 52.037 0.127 0.000 0.620 527 A CB -0.628 18.548 19.000 0.293 0.000 0.821 527 A HN 0.388 nan 8.150 nan 0.000 0.443 528 L N -0.638 120.606 121.223 0.035 0.000 2.201 528 L HA -0.150 4.192 4.340 0.003 0.000 0.212 528 L C 2.861 179.602 176.870 -0.215 0.000 1.105 528 L CA 0.795 55.542 54.840 -0.156 0.000 0.775 528 L CB -0.420 41.436 42.059 -0.337 0.000 0.913 528 L HN 0.427 nan 8.230 nan 0.000 0.440 529 A N -0.766 122.009 122.820 -0.074 0.000 2.225 529 A HA -0.146 4.176 4.320 0.003 0.000 0.215 529 A C 1.930 179.491 177.584 -0.039 0.000 1.164 529 A CA 0.990 53.011 52.037 -0.027 0.000 0.710 529 A CB -0.167 18.898 19.000 0.108 0.000 0.780 529 A HN 0.403 nan 8.150 nan 0.000 0.473 530 Q N -0.448 119.322 119.800 -0.050 0.000 2.319 530 Q HA 0.183 4.525 4.340 0.003 0.000 0.202 530 Q C 0.566 176.519 176.000 -0.077 0.000 0.896 530 Q CA -0.091 55.684 55.803 -0.046 0.000 0.942 530 Q CB -0.674 28.047 28.738 -0.027 0.000 1.083 530 Q HN 0.856 nan 8.270 nan 0.000 0.510 531 I N -0.671 119.828 120.570 -0.119 0.000 2.823 531 I HA 0.423 4.595 4.170 0.003 0.000 0.290 531 I C 0.192 176.240 176.117 -0.115 0.000 1.091 531 I CA -0.361 60.860 61.300 -0.132 0.000 1.365 531 I CB 1.120 39.012 38.000 -0.180 0.000 1.427 531 I HN -0.034 nan 8.210 nan 0.000 0.583 532 S N 3.982 119.617 115.700 -0.108 0.000 2.547 532 S HA 0.399 4.871 4.470 0.003 0.000 0.270 532 S C 0.149 174.684 174.600 -0.108 0.000 1.150 532 S CA -0.784 57.352 58.200 -0.107 0.000 0.850 532 S CB 1.154 64.292 63.200 -0.104 0.000 1.118 532 S HN 0.894 nan 8.310 nan 0.000 0.461 533 L N 1.911 123.057 121.223 -0.127 0.000 2.046 533 L HA 0.236 4.578 4.340 0.003 0.000 0.208 533 L C -1.114 175.693 176.870 -0.105 0.000 1.077 533 L CA 1.746 56.516 54.840 -0.116 0.000 0.747 533 L CB -1.771 40.192 42.059 -0.160 0.000 0.896 533 L HN 0.626 nan 8.230 nan 0.000 0.432 534 P HA -0.187 nan 4.420 nan 0.000 0.215 534 P C 1.536 178.799 177.300 -0.062 0.000 1.153 534 P CA 1.327 64.371 63.100 -0.093 0.000 0.853 534 P CB -0.025 31.602 31.700 -0.123 0.000 0.788 535 R N 0.193 120.651 120.500 -0.070 0.000 2.073 535 R HA -0.063 4.279 4.340 0.003 0.000 0.234 535 R C 2.163 178.430 176.300 -0.054 0.000 1.134 535 R CA 1.511 57.576 56.100 -0.058 0.000 0.952 535 R CB -1.573 28.687 30.300 -0.067 0.000 0.850 535 R HN 0.124 nan 8.270 nan 0.000 0.433 536 I N 0.080 120.613 120.570 -0.062 0.000 2.208 536 I HA -0.308 3.864 4.170 0.003 0.000 0.245 536 I C 2.147 178.240 176.117 -0.040 0.000 1.097 536 I CA 1.489 62.756 61.300 -0.056 0.000 1.363 536 I CB -0.330 37.635 38.000 -0.058 0.000 1.051 536 I HN 0.165 nan 8.210 nan 0.000 0.413 537 I N 0.136 120.686 120.570 -0.034 0.000 2.179 537 I HA -0.337 3.834 4.170 0.003 0.000 0.242 537 I C 2.661 178.772 176.117 -0.009 0.000 1.088 537 I CA 1.300 62.590 61.300 -0.017 0.000 1.357 537 I CB -0.462 37.537 38.000 -0.001 0.000 1.051 537 I HN 0.367 nan 8.210 nan 0.000 0.409 538 c N 0.489 119.084 118.600 -0.008 0.000 2.422 538 c HA -0.168 4.403 4.570 0.003 0.000 0.279 538 c C 2.286 176.368 174.090 -0.013 0.000 1.305 538 c CA 0.755 57.083 56.329 -0.002 0.000 1.757 538 c CB -1.032 41.475 42.510 -0.005 0.000 1.962 538 c HN 0.514 nan 8.230 nan 0.000 0.499 539 D N 0.187 120.571 120.400 -0.026 0.000 2.323 539 D HA -0.009 4.633 4.640 0.003 0.000 0.209 539 D C 1.172 177.455 176.300 -0.029 0.000 0.973 539 D CA 0.886 54.867 54.000 -0.032 0.000 0.874 539 D CB -0.306 40.466 40.800 -0.046 0.000 0.930 539 D HN 0.583 nan 8.370 nan 0.000 0.521 540 N N -0.109 118.575 118.700 -0.025 0.000 2.184 540 N HA 0.021 4.763 4.740 0.003 0.000 0.234 540 N C 0.044 175.540 175.510 -0.022 0.000 1.282 540 N CA 0.143 53.178 53.050 -0.025 0.000 0.877 540 N CB 1.853 40.323 38.487 -0.028 0.000 1.184 540 N HN 0.146 nan 8.380 nan 0.000 0.510 541 T N -4.729 109.815 114.554 -0.018 0.000 2.838 541 T HA 0.490 4.841 4.350 0.003 0.000 0.292 541 T C 0.881 175.574 174.700 -0.012 0.000 1.113 541 T CA -0.634 61.455 62.100 -0.018 0.000 1.008 541 T CB 1.656 70.513 68.868 -0.018 0.000 1.259 541 T HN -0.111 nan 8.240 nan 0.000 0.520 542 G N -0.082 108.708 108.800 -0.017 0.000 3.088 542 G HA2 0.322 4.283 3.960 0.003 0.000 0.212 542 G HA3 0.322 4.283 3.960 0.003 0.000 0.212 542 G C 0.317 175.211 174.900 -0.009 0.000 1.173 542 G CA -0.343 44.749 45.100 -0.013 0.000 0.779 542 G HN 0.747 nan 8.290 nan 0.000 0.540 543 I N 1.766 122.335 120.570 -0.002 0.000 2.371 543 I HA 0.165 4.337 4.170 0.003 0.000 0.290 543 I C 1.453 177.603 176.117 0.055 0.000 1.028 543 I CA -0.137 61.177 61.300 0.023 0.000 1.345 543 I CB 1.726 39.746 38.000 0.033 0.000 1.407 543 I HN 0.071 nan 8.210 nan 0.000 0.501 544 T N -0.596 114.005 114.554 0.078 0.000 3.044 544 T HA 0.156 4.508 4.350 0.003 0.000 0.260 544 T C 0.572 175.347 174.700 0.124 0.000 1.019 544 T CA -0.086 62.062 62.100 0.080 0.000 0.921 544 T CB 0.088 68.991 68.868 0.059 0.000 1.053 544 T HN 0.473 nan 8.240 nan 0.000 0.533 545 T N 2.721 117.398 114.554 0.204 0.000 2.840 545 T HA 0.681 5.032 4.350 0.003 0.000 0.287 545 T C -0.489 174.456 174.700 0.409 0.000 0.991 545 T CA -0.568 61.705 62.100 0.289 0.000 0.964 545 T CB 1.748 70.825 68.868 0.348 0.000 0.954 545 T HN 0.416 nan 8.240 nan 0.000 0.438 546 V N 0.484 120.590 119.914 0.320 0.000 3.160 546 V HA 0.789 4.911 4.120 0.003 0.000 0.310 546 V C 0.032 176.061 176.094 -0.108 0.000 1.181 546 V CA -1.210 61.240 62.300 0.250 0.000 1.047 546 V CB 1.772 33.649 31.823 0.090 0.000 1.068 546 V HN 0.722 nan 8.190 nan 0.000 0.441 547 S N 1.079 116.506 115.700 -0.455 0.000 2.560 547 S HA 0.262 4.734 4.470 0.003 0.000 0.284 547 S C 0.014 174.344 174.600 -0.450 0.000 1.327 547 S CA -0.396 57.285 58.200 -0.865 0.000 1.055 547 S CB -0.029 62.797 63.200 -0.623 0.000 0.868 547 S HN 0.714 nan 8.310 nan 0.000 0.506 548 K N 2.432 122.577 120.400 -0.426 0.000 2.350 548 K HA 0.090 4.411 4.320 0.003 0.000 0.279 548 K C -0.003 176.470 176.600 -0.212 0.000 1.027 548 K CA -0.102 56.041 56.287 -0.240 0.000 0.969 548 K CB 0.216 32.606 32.500 -0.184 0.000 0.954 548 K HN 0.560 nan 8.250 nan 0.000 0.474 549 N N 1.889 120.494 118.700 -0.158 0.000 2.454 549 N HA -0.079 4.662 4.740 0.003 0.000 0.254 549 N C -0.241 175.206 175.510 -0.106 0.000 1.228 549 N CA -0.152 52.814 53.050 -0.141 0.000 0.900 549 N CB 0.327 38.752 38.487 -0.104 0.000 1.089 549 N HN 0.424 nan 8.380 nan 0.000 0.449 550 N N 2.224 120.872 118.700 -0.087 0.000 2.458 550 N HA 0.064 4.806 4.740 0.003 0.000 0.270 550 N C 0.652 176.055 175.510 -0.180 0.000 1.102 550 N CA -0.078 52.907 53.050 -0.109 0.000 0.967 550 N CB 0.720 39.198 38.487 -0.015 0.000 1.078 550 N HN 0.628 nan 8.380 nan 0.000 0.471 551 I N 3.350 123.722 120.570 -0.331 0.000 2.423 551 I HA -0.235 3.937 4.170 0.003 0.000 0.254 551 I C 0.899 176.835 176.117 -0.302 0.000 1.151 551 I CA 1.262 62.328 61.300 -0.389 0.000 1.421 551 I CB 0.004 37.697 38.000 -0.512 0.000 1.079 551 I HN 0.515 nan 8.210 nan 0.000 0.431 552 F N -0.588 119.374 119.950 0.021 0.000 2.558 552 F HA -0.095 4.434 4.527 0.003 0.000 0.298 552 F C 2.217 178.031 175.800 0.024 0.000 1.119 552 F CA 0.443 58.473 58.000 0.051 0.000 1.451 552 F CB -0.040 39.019 39.000 0.097 0.000 1.091 552 F HN 0.123 nan 8.300 nan 0.000 0.563 553 M N -0.914 118.753 119.600 0.112 0.000 2.718 553 M HA 0.119 4.601 4.480 0.003 0.000 0.259 553 M C 0.813 177.124 176.300 0.018 0.000 1.240 553 M CA 0.509 55.847 55.300 0.064 0.000 1.210 553 M CB 0.323 32.945 32.600 0.038 0.000 1.281 553 M HN -0.260 nan 8.290 nan 0.000 0.515 554 S N 2.628 118.303 115.700 -0.042 0.000 2.552 554 S HA 0.022 4.494 4.470 0.003 0.000 0.289 554 S C 0.281 174.869 174.600 -0.019 0.000 1.304 554 S CA 0.372 58.522 58.200 -0.084 0.000 1.063 554 S CB 0.084 63.142 63.200 -0.237 0.000 0.848 554 S HN 0.690 nan 8.310 nan 0.000 0.499 555 N N -0.471 118.263 118.700 0.056 0.000 1.899 555 N HA 0.008 4.749 4.740 0.003 0.000 0.223 555 N C -0.723 174.908 175.510 0.202 0.000 1.411 555 N CA -0.285 52.845 53.050 0.133 0.000 0.737 555 N CB 0.339 38.872 38.487 0.075 0.000 1.100 555 N HN 0.326 nan 8.380 nan 0.000 0.527 556 S N 0.477 116.323 115.700 0.243 0.000 2.669 556 S HA 0.405 4.877 4.470 0.003 0.000 0.315 556 S C -1.567 173.204 174.600 0.284 0.000 1.106 556 S CA -0.614 57.708 58.200 0.203 0.000 1.107 556 S CB 0.174 63.431 63.200 0.095 0.000 0.990 556 S HN 0.281 nan 8.310 nan 0.000 0.471 557 Y N 6.953 127.234 120.300 -0.032 0.000 2.310 557 Y HA 0.570 5.122 4.550 0.003 0.000 0.326 557 Y C -1.333 174.449 175.900 -0.197 0.000 1.151 557 Y CA -1.582 56.294 58.100 -0.374 0.000 1.195 557 Y CB 1.276 39.046 38.460 -1.149 0.000 1.210 557 Y HN 0.560 nan 8.280 nan 0.000 0.483 558 P HA 0.078 nan 4.420 nan 0.000 0.261 558 P C 1.074 178.202 177.300 -0.287 0.000 1.268 558 P CA 0.278 62.726 63.100 -1.087 0.000 0.833 558 P CB 0.190 31.120 31.700 -1.283 0.000 1.231 559 R N 1.475 121.893 120.500 -0.138 0.000 2.119 559 R HA -0.149 4.192 4.340 0.003 0.000 0.246 559 R C 0.350 176.651 176.300 0.002 0.000 1.146 559 R CA 1.903 57.973 56.100 -0.050 0.000 0.962 559 R CB -0.255 30.030 30.300 -0.024 0.000 0.863 559 R HN 0.049 nan 8.270 nan 0.000 0.442 560 D N -0.972 119.489 120.400 0.102 0.000 2.388 560 D HA 0.124 4.766 4.640 0.003 0.000 0.221 560 D C -0.705 175.452 176.300 -0.238 0.000 1.133 560 D CA 0.247 54.228 54.000 -0.032 0.000 0.831 560 D CB 0.079 40.847 40.800 -0.053 0.000 0.962 560 D HN 0.062 nan 8.370 nan 0.000 0.502 561 F N 0.270 120.138 119.950 -0.136 0.000 2.556 561 F HA 0.513 5.042 4.527 0.003 0.000 0.327 561 F C 0.406 176.151 175.800 -0.091 0.000 1.059 561 F CA -1.178 56.755 58.000 -0.111 0.000 0.953 561 F CB 1.899 40.824 39.000 -0.125 0.000 1.227 561 F HN -0.291 nan 8.300 nan 0.000 0.478 562 V N -1.040 118.917 119.914 0.073 0.000 3.188 562 V HA 0.577 4.699 4.120 0.003 0.000 0.305 562 V C -1.142 174.997 176.094 0.075 0.000 1.232 562 V CA -1.192 61.131 62.300 0.039 0.000 1.043 562 V CB 1.699 33.511 31.823 -0.019 0.000 1.068 562 V HN 0.635 nan 8.190 nan 0.000 0.439 563 N N 0.135 118.868 118.700 0.054 0.000 2.525 563 N HA 0.296 5.038 4.740 0.003 0.000 0.271 563 N C 0.988 176.521 175.510 0.039 0.000 1.194 563 N CA -0.156 52.931 53.050 0.060 0.000 0.964 563 N CB 1.304 39.817 38.487 0.044 0.000 1.126 563 N HN 0.913 nan 8.380 nan 0.000 0.452 564 c N 0.157 118.784 118.600 0.045 0.000 2.411 564 c HA -0.142 4.430 4.570 0.003 0.000 0.279 564 c C 2.698 176.793 174.090 0.009 0.000 1.288 564 c CA 1.304 57.648 56.329 0.023 0.000 1.764 564 c CB -1.235 41.291 42.510 0.027 0.000 1.974 564 c HN 0.881 nan 8.230 nan 0.000 0.498 565 S N 0.967 116.675 115.700 0.013 0.000 2.465 565 S HA -0.181 4.291 4.470 0.003 0.000 0.241 565 S C 1.495 176.094 174.600 -0.001 0.000 1.000 565 S CA 2.013 60.216 58.200 0.005 0.000 0.964 565 S CB -0.892 62.313 63.200 0.009 0.000 0.763 565 S HN 0.791 nan 8.310 nan 0.000 0.512 566 T N -0.686 113.867 114.554 -0.002 0.000 3.107 566 T HA 0.400 4.752 4.350 0.003 0.000 0.249 566 T C 0.348 175.039 174.700 -0.015 0.000 1.096 566 T CA -0.415 61.680 62.100 -0.008 0.000 1.012 566 T CB -0.464 68.400 68.868 -0.008 0.000 0.977 566 T HN 0.382 nan 8.240 nan 0.000 0.527 567 L N 3.303 124.516 121.223 -0.018 0.000 2.276 567 L HA 0.463 4.804 4.340 0.003 0.000 0.286 567 L C -2.330 174.523 176.870 -0.027 0.000 1.024 567 L CA -2.472 52.352 54.840 -0.027 0.000 0.826 567 L CB 1.181 43.220 42.059 -0.033 0.000 1.211 567 L HN -0.031 nan 8.230 nan 0.000 0.422 568 P HA 0.099 nan 4.420 nan 0.000 0.267 568 P C -0.262 177.016 177.300 -0.037 0.000 1.209 568 P CA -0.127 62.957 63.100 -0.027 0.000 0.763 568 P CB 1.183 32.870 31.700 -0.021 0.000 0.816 569 A N 4.291 127.087 122.820 -0.039 0.000 2.346 569 A HA 0.242 4.564 4.320 0.003 0.000 0.252 569 A C 0.173 177.720 177.584 -0.063 0.000 1.089 569 A CA -0.590 51.414 52.037 -0.054 0.000 0.797 569 A CB -0.105 18.863 19.000 -0.053 0.000 1.047 569 A HN 0.632 nan 8.150 nan 0.000 0.494 570 L N 1.259 122.428 121.223 -0.090 0.000 2.513 570 L HA 0.119 4.461 4.340 0.003 0.000 0.272 570 L C 0.215 177.022 176.870 -0.105 0.000 1.187 570 L CA 0.230 55.004 54.840 -0.111 0.000 0.895 570 L CB -0.157 41.797 42.059 -0.176 0.000 1.147 570 L HN 0.694 nan 8.230 nan 0.000 0.483 571 N N 5.202 123.871 118.700 -0.052 0.000 2.437 571 N HA 0.148 4.890 4.740 0.003 0.000 0.243 571 N C 0.169 175.694 175.510 0.024 0.000 1.041 571 N CA -0.084 52.960 53.050 -0.010 0.000 0.940 571 N CB 0.450 38.958 38.487 0.035 0.000 1.133 571 N HN 0.774 nan 8.380 nan 0.000 0.506 572 L N 2.466 123.657 121.223 -0.053 0.000 2.629 572 L HA 0.182 4.524 4.340 0.003 0.000 0.230 572 L C 1.924 178.941 176.870 0.246 0.000 1.151 572 L CA -0.086 54.735 54.840 -0.032 0.000 0.924 572 L CB -0.252 41.633 42.059 -0.289 0.000 1.137 572 L HN 0.522 nan 8.230 nan 0.000 0.457 573 A N 0.730 123.658 122.820 0.179 0.000 1.940 573 A HA -0.227 4.094 4.320 0.003 0.000 0.219 573 A C 2.428 180.124 177.584 0.186 0.000 1.176 573 A CA 2.070 54.190 52.037 0.138 0.000 0.631 573 A CB -0.472 18.577 19.000 0.081 0.000 0.814 573 A HN 0.521 nan 8.150 nan 0.000 0.446 574 S N -2.305 113.550 115.700 0.260 0.000 2.603 574 S HA -0.067 4.404 4.470 0.003 0.000 0.229 574 S C 1.250 175.897 174.600 0.078 0.000 0.972 574 S CA 0.137 58.411 58.200 0.123 0.000 0.935 574 S CB -0.588 62.624 63.200 0.020 0.000 0.769 574 S HN 0.715 nan 8.310 nan 0.000 0.536 575 W N 1.475 122.800 121.300 0.042 0.000 3.290 575 W HA 0.349 5.011 4.660 0.003 0.000 0.287 575 W C 0.912 177.401 176.519 -0.049 0.000 1.288 575 W CA -0.822 56.567 57.345 0.073 0.000 1.725 575 W CB 0.081 29.604 29.460 0.105 0.000 1.103 575 W HN 0.251 nan 8.180 nan 0.000 0.670 576 R N 2.170 122.727 120.500 0.096 0.000 2.449 576 R HA -0.027 4.315 4.340 0.003 0.000 0.296 576 R C 1.202 177.469 176.300 -0.055 0.000 1.047 576 R CA 0.802 56.870 56.100 -0.054 0.000 1.018 576 R CB 0.470 30.751 30.300 -0.031 0.000 0.962 576 R HN 0.077 nan 8.270 nan 0.000 0.428 577 E N 3.510 123.632 120.200 -0.130 0.000 2.158 577 E HA -0.019 4.333 4.350 0.003 0.000 0.191 577 E C 0.665 177.253 176.600 -0.019 0.000 0.982 577 E CA 0.740 57.122 56.400 -0.030 0.000 0.823 577 E CB -0.032 29.662 29.700 -0.010 0.000 0.766 577 E HN 0.833 nan 8.360 nan 0.000 0.468 578 A N 0.000 122.789 122.820 -0.052 0.000 2.254 578 A HA 0.000 4.322 4.320 0.003 0.000 0.244 578 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 578 A CB 0.000 18.986 19.000 -0.022 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486