REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1d5l_1_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 -0.024 0.000 1.182 113 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 113 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 114 N N 2.430 121.113 118.700 -0.029 0.000 2.420 114 N HA 0.195 4.937 4.740 0.003 0.000 0.249 114 N C 0.979 176.415 175.510 -0.124 0.000 1.033 114 N CA -0.181 52.850 53.050 -0.030 0.000 0.944 114 N CB 1.566 40.056 38.487 0.005 0.000 1.113 114 N HN 0.818 nan 8.380 nan 0.000 0.502 115 c N 2.296 120.702 118.600 -0.323 0.000 2.432 115 c HA -0.032 4.539 4.570 0.003 0.000 0.282 115 c C 2.189 176.049 174.090 -0.384 0.000 1.388 115 c CA 0.216 56.198 56.329 -0.579 0.000 1.777 115 c CB -0.850 40.780 42.510 -1.467 0.000 1.882 115 c HN 0.766 nan 8.230 nan 0.000 0.520 116 E N 1.292 121.393 120.200 -0.165 0.000 2.299 116 E HA -0.086 4.266 4.350 0.003 0.000 0.193 116 E C 1.997 178.598 176.600 0.002 0.000 0.998 116 E CA 1.677 58.088 56.400 0.018 0.000 0.851 116 E CB -0.101 29.700 29.700 0.169 0.000 0.795 116 E HN 0.698 nan 8.360 nan 0.000 0.492 117 T N -3.577 110.966 114.554 -0.018 0.000 3.004 117 T HA 0.296 4.648 4.350 0.003 0.000 0.266 117 T C 0.611 175.298 174.700 -0.022 0.000 0.986 117 T CA 0.016 62.110 62.100 -0.010 0.000 0.902 117 T CB 0.207 69.075 68.868 0.001 0.000 1.118 117 T HN 0.013 nan 8.240 nan 0.000 0.522 118 S N -1.101 114.575 115.700 -0.041 0.000 2.566 118 S HA 0.538 5.010 4.470 0.003 0.000 0.298 118 S C 0.174 174.746 174.600 -0.046 0.000 1.083 118 S CA -0.707 57.471 58.200 -0.037 0.000 0.978 118 S CB 1.482 64.661 63.200 -0.035 0.000 1.073 118 S HN 0.348 nan 8.310 nan 0.000 0.491 119 c N 2.793 121.373 118.600 -0.034 0.000 2.884 119 c HA 0.407 4.979 4.570 0.003 0.000 0.287 119 c C 0.203 174.278 174.090 -0.025 0.000 1.310 119 c CA -0.441 55.867 56.329 -0.034 0.000 1.725 119 c CB -1.140 41.352 42.510 -0.031 0.000 2.060 119 c HN 0.638 nan 8.230 nan 0.000 0.618 120 V N 2.092 121.994 119.914 -0.021 0.000 2.572 120 V HA 0.052 4.173 4.120 0.003 0.000 0.291 120 V C 0.452 176.548 176.094 0.003 0.000 1.039 120 V CA 0.397 62.692 62.300 -0.008 0.000 1.055 120 V CB 0.873 32.691 31.823 -0.008 0.000 0.969 120 V HN 0.501 nan 8.190 nan 0.000 0.482 121 Q N 4.687 124.500 119.800 0.022 0.000 2.472 121 Q HA 0.262 4.604 4.340 0.003 0.000 0.227 121 Q C -0.836 175.190 176.000 0.044 0.000 1.156 121 Q CA -0.304 55.532 55.803 0.055 0.000 0.924 121 Q CB 0.308 29.098 28.738 0.087 0.000 1.354 121 Q HN 0.663 nan 8.270 nan 0.000 0.525 122 Q N 3.260 123.082 119.800 0.036 0.000 2.345 122 Q HA 0.438 4.780 4.340 0.003 0.000 0.275 122 Q C -2.616 173.402 176.000 0.031 0.000 1.063 122 Q CA -2.179 53.639 55.803 0.026 0.000 0.819 122 Q CB 1.942 30.688 28.738 0.013 0.000 1.356 122 Q HN 0.518 nan 8.270 nan 0.000 0.418 123 P HA -0.034 nan 4.420 nan 0.000 0.261 123 P C -1.814 175.512 177.300 0.043 0.000 1.173 123 P CA -0.256 62.867 63.100 0.038 0.000 0.760 123 P CB 0.200 31.915 31.700 0.025 0.000 0.783 124 P HA 0.142 nan 4.420 nan 0.000 0.259 124 P C -0.838 176.538 177.300 0.126 0.000 1.530 124 P CA -0.000 63.162 63.100 0.104 0.000 1.022 124 P CB 0.049 31.834 31.700 0.142 0.000 1.514 125 c N 0.609 119.250 118.600 0.069 0.000 2.452 125 c HA 0.464 5.036 4.570 0.003 0.000 0.379 125 c C 0.300 174.537 174.090 0.244 0.000 1.275 125 c CA -0.391 55.977 56.329 0.066 0.000 2.056 125 c CB -0.784 41.689 42.510 -0.062 0.000 2.506 125 c HN 0.306 nan 8.230 nan 0.000 0.560 126 F N 5.234 125.269 119.950 0.143 0.000 2.593 126 F HA 0.363 4.892 4.527 0.003 0.000 0.336 126 F C -2.275 173.507 175.800 -0.031 0.000 1.491 126 F CA -3.078 54.954 58.000 0.054 0.000 1.114 126 F CB 0.328 39.361 39.000 0.055 0.000 1.468 126 F HN 0.417 nan 8.300 nan 0.000 0.579 127 P HA 0.012 nan 4.420 nan 0.000 0.266 127 P C -0.538 176.569 177.300 -0.322 0.000 1.195 127 P CA -0.038 62.987 63.100 -0.126 0.000 0.768 127 P CB 1.307 32.967 31.700 -0.066 0.000 0.838 128 L N 3.579 124.627 121.223 -0.292 0.000 2.313 128 L HA 0.213 4.554 4.340 0.003 0.000 0.282 128 L C 1.291 178.044 176.870 -0.195 0.000 1.092 128 L CA 0.300 54.948 54.840 -0.320 0.000 0.831 128 L CB -0.263 41.642 42.059 -0.256 0.000 1.159 128 L HN 0.245 nan 8.230 nan 0.000 0.442 129 K N 3.382 123.672 120.400 -0.184 0.000 2.319 129 K HA 0.324 4.646 4.320 0.003 0.000 0.265 129 K C -0.431 176.110 176.600 -0.097 0.000 1.000 129 K CA -0.470 55.748 56.287 -0.115 0.000 0.943 129 K CB 0.761 33.205 32.500 -0.094 0.000 0.950 129 K HN 0.339 nan 8.250 nan 0.000 0.485 130 I N 4.687 125.214 120.570 -0.071 0.000 2.315 130 I HA 0.205 4.377 4.170 0.003 0.000 0.291 130 I C -1.663 174.423 176.117 -0.052 0.000 1.006 130 I CA -2.743 58.521 61.300 -0.060 0.000 1.265 130 I CB 0.499 38.470 38.000 -0.047 0.000 1.387 130 I HN 0.490 nan 8.210 nan 0.000 0.475 131 P HA 0.372 nan 4.420 nan 0.000 0.276 131 P C -2.787 174.491 177.300 -0.036 0.000 1.252 131 P CA -1.595 61.477 63.100 -0.047 0.000 0.802 131 P CB -0.091 31.578 31.700 -0.052 0.000 1.035 132 P HA 0.097 nan 4.420 nan 0.000 0.269 132 P C -0.251 177.035 177.300 -0.024 0.000 1.215 132 P CA 0.250 63.335 63.100 -0.025 0.000 0.780 132 P CB -0.264 31.423 31.700 -0.023 0.000 0.898 133 N N -1.236 117.452 118.700 -0.020 0.000 2.725 133 N HA -0.208 4.534 4.740 0.003 0.000 0.249 133 N C -0.179 175.319 175.510 -0.020 0.000 1.103 133 N CA 0.439 53.478 53.050 -0.018 0.000 0.707 133 N CB -1.136 37.341 38.487 -0.016 0.000 1.043 133 N HN 0.598 nan 8.380 nan 0.000 0.553 134 D N 0.660 121.046 120.400 -0.023 0.000 2.458 134 D HA -0.016 4.626 4.640 0.003 0.000 0.243 134 D C -0.831 175.457 176.300 -0.020 0.000 1.146 134 D CA -1.282 52.703 54.000 -0.025 0.000 0.877 134 D CB 0.952 41.735 40.800 -0.029 0.000 1.176 134 D HN 0.140 nan 8.370 nan 0.000 0.461 135 P HA -0.125 nan 4.420 nan 0.000 0.222 135 P C 1.073 178.365 177.300 -0.013 0.000 1.147 135 P CA 1.031 64.123 63.100 -0.014 0.000 0.790 135 P CB 0.515 32.208 31.700 -0.012 0.000 0.780 136 R N -0.508 119.982 120.500 -0.016 0.000 2.197 136 R HA 0.236 4.578 4.340 0.003 0.000 0.188 136 R C 0.927 177.218 176.300 -0.015 0.000 1.015 136 R CA 0.073 56.164 56.100 -0.014 0.000 1.132 136 R CB 0.186 30.476 30.300 -0.017 0.000 1.134 136 R HN -0.017 nan 8.270 nan 0.000 0.560 137 I N 3.581 124.139 120.570 -0.019 0.000 2.256 137 I HA 0.137 4.309 4.170 0.003 0.000 0.294 137 I C 0.317 176.422 176.117 -0.019 0.000 1.127 137 I CA -0.426 60.862 61.300 -0.019 0.000 1.247 137 I CB 1.488 39.474 38.000 -0.025 0.000 1.460 137 I HN 0.074 nan 8.210 nan 0.000 0.511 138 K N 2.273 122.664 120.400 -0.015 0.000 2.365 138 K HA -0.026 4.296 4.320 0.003 0.000 0.199 138 K C 0.681 177.272 176.600 -0.015 0.000 1.045 138 K CA 0.447 56.726 56.287 -0.014 0.000 0.962 138 K CB -0.373 32.120 32.500 -0.011 0.000 0.759 138 K HN 0.391 nan 8.250 nan 0.000 0.469 139 N N 2.168 120.859 118.700 -0.015 0.000 2.415 139 N HA 0.020 4.762 4.740 0.003 0.000 0.246 139 N C 0.263 175.762 175.510 -0.020 0.000 1.078 139 N CA 0.168 53.209 53.050 -0.015 0.000 0.942 139 N CB 0.836 39.315 38.487 -0.013 0.000 1.140 139 N HN 0.020 nan 8.380 nan 0.000 0.501 140 Q N 2.012 121.800 119.800 -0.020 0.000 2.488 140 Q HA 0.043 4.385 4.340 0.003 0.000 0.211 140 Q C 1.177 177.162 176.000 -0.024 0.000 0.967 140 Q CA 0.821 56.609 55.803 -0.024 0.000 0.926 140 Q CB 0.226 28.950 28.738 -0.023 0.000 0.992 140 Q HN 0.728 nan 8.270 nan 0.000 0.506 141 A N 0.309 123.117 122.820 -0.020 0.000 2.169 141 A HA -0.054 4.268 4.320 0.003 0.000 0.212 141 A C 0.783 178.354 177.584 -0.022 0.000 1.153 141 A CA 0.183 52.209 52.037 -0.019 0.000 0.756 141 A CB 0.168 19.159 19.000 -0.015 0.000 0.813 141 A HN 0.186 nan 8.150 nan 0.000 0.471 142 D N -0.673 119.713 120.400 -0.024 0.000 2.414 142 D HA 0.448 5.090 4.640 0.003 0.000 0.259 142 D C 0.080 176.359 176.300 -0.035 0.000 1.269 142 D CA 0.717 54.702 54.000 -0.025 0.000 1.028 142 D CB 1.307 42.094 40.800 -0.022 0.000 1.093 142 D HN 0.563 nan 8.370 nan 0.000 0.545 143 c N -1.347 117.231 118.600 -0.037 0.000 3.275 143 c HA 0.586 5.157 4.570 0.003 0.000 0.340 143 c C -0.860 173.205 174.090 -0.043 0.000 1.366 143 c CA -1.061 55.237 56.329 -0.050 0.000 1.227 143 c CB -0.174 42.302 42.510 -0.056 0.000 1.512 143 c HN 0.477 nan 8.230 nan 0.000 0.461 144 I N 2.248 122.786 120.570 -0.054 0.000 2.312 144 I HA 0.373 4.545 4.170 0.003 0.000 0.290 144 I C -2.177 173.940 176.117 0.001 0.000 1.008 144 I CA -1.753 59.530 61.300 -0.029 0.000 1.226 144 I CB 1.489 39.462 38.000 -0.044 0.000 1.371 144 I HN 0.449 nan 8.210 nan 0.000 0.468 145 P HA -0.025 nan 4.420 nan 0.000 0.263 145 P C -1.025 176.362 177.300 0.146 0.000 1.175 145 P CA 0.536 63.657 63.100 0.034 0.000 0.761 145 P CB 0.164 31.896 31.700 0.054 0.000 0.794 146 F N 4.064 123.956 119.950 -0.097 0.000 2.651 146 F HA 0.446 4.975 4.527 0.003 0.000 0.329 146 F C -1.620 174.173 175.800 -0.012 0.000 1.186 146 F CA -0.844 57.163 58.000 0.011 0.000 1.046 146 F CB 0.882 39.861 39.000 -0.034 0.000 1.296 146 F HN 0.055 nan 8.300 nan 0.000 0.497 147 F N 5.282 125.135 119.950 -0.163 0.000 2.410 147 F HA 0.545 5.074 4.527 0.003 0.000 0.349 147 F C 0.667 176.392 175.800 -0.126 0.000 1.117 147 F CA -0.682 57.286 58.000 -0.052 0.000 1.104 147 F CB 1.093 40.041 39.000 -0.086 0.000 1.122 147 F HN 0.277 nan 8.300 nan 0.000 0.483 148 R N 1.789 122.488 120.500 0.333 0.000 2.623 148 R HA 0.181 4.522 4.340 0.003 0.000 0.271 148 R C 0.457 176.869 176.300 0.185 0.000 1.043 148 R CA -0.185 56.120 56.100 0.340 0.000 1.083 148 R CB 0.483 30.954 30.300 0.285 0.000 0.974 148 R HN 0.663 nan 8.270 nan 0.000 0.436 152 A N 0.560 123.369 122.820 -0.019 0.000 1.969 152 A HA 0.064 4.386 4.320 0.003 0.000 0.218 152 A C 0.933 178.516 177.584 -0.003 0.000 1.169 152 A CA 1.591 53.622 52.037 -0.010 0.000 0.635 152 A CB -0.341 18.652 19.000 -0.011 0.000 0.810 152 A HN 0.704 nan 8.150 nan 0.000 0.445 153 C N 1.373 120.671 119.300 -0.003 0.000 2.647 153 C HA 0.559 5.021 4.460 0.003 0.000 0.273 153 C C -2.859 172.131 174.990 0.001 0.000 1.088 153 C CA -2.539 56.479 59.018 0.001 0.000 1.529 153 C CB -0.566 27.175 27.740 0.001 0.000 1.810 153 C HN 0.285 nan 8.230 nan 0.000 0.422 154 P HA 0.255 nan 4.420 nan 0.000 0.262 154 P C 0.919 178.221 177.300 0.004 0.000 1.182 154 P CA 1.747 64.850 63.100 0.005 0.000 0.761 154 P CB 0.395 32.099 31.700 0.007 0.000 0.795 155 G N 1.932 110.735 108.800 0.004 0.000 2.155 155 G HA2 -0.272 3.690 3.960 0.003 0.000 0.257 155 G HA3 -0.272 3.690 3.960 0.003 0.000 0.257 155 G C 0.473 175.374 174.900 0.002 0.000 0.983 155 G CA 0.272 45.374 45.100 0.003 0.000 0.676 155 G HN 0.758 nan 8.290 nan 0.000 0.528 156 S N -0.210 115.490 115.700 0.001 0.000 2.565 156 S HA 0.477 4.949 4.470 0.003 0.000 0.276 156 S C 1.174 175.773 174.600 -0.000 0.000 1.326 156 S CA -0.092 58.108 58.200 0.001 0.000 1.045 156 S CB 0.390 63.590 63.200 0.001 0.000 0.918 156 S HN 0.307 nan 8.310 nan 0.000 0.505 157 N N 4.061 122.761 118.700 0.000 0.000 2.214 157 N HA 0.274 5.016 4.740 0.003 0.000 0.214 157 N C 0.569 176.079 175.510 0.000 0.000 1.132 157 N CA 0.141 53.191 53.050 -0.000 0.000 0.856 157 N CB 0.369 38.855 38.487 -0.000 0.000 1.020 157 N HN 0.571 nan 8.380 nan 0.000 0.509 158 I N -0.190 120.381 120.570 0.001 0.000 3.570 158 I HA -0.016 4.156 4.170 0.003 0.000 0.270 158 I C 0.717 176.835 176.117 0.002 0.000 1.162 158 I CA 0.409 61.710 61.300 0.002 0.000 1.413 158 I CB 0.080 38.081 38.000 0.002 0.000 1.437 158 I HN -0.039 nan 8.210 nan 0.000 0.457 159 T N 1.076 115.631 114.554 0.002 0.000 2.913 159 T HA 0.448 4.800 4.350 0.003 0.000 0.297 159 T C -0.125 174.576 174.700 0.001 0.000 1.029 159 T CA -0.342 61.759 62.100 0.002 0.000 1.104 159 T CB 1.122 69.992 68.868 0.002 0.000 0.964 159 T HN 0.024 nan 8.240 nan 0.000 0.532 160 I N 2.705 123.277 120.570 0.002 0.000 2.379 160 I HA 0.207 4.379 4.170 0.003 0.000 0.290 160 I C 1.292 177.410 176.117 0.001 0.000 1.063 160 I CA -0.636 60.665 61.300 0.003 0.000 1.351 160 I CB 0.511 38.514 38.000 0.006 0.000 1.410 160 I HN 0.677 nan 8.210 nan 0.000 0.505 161 R N 5.237 125.736 120.500 -0.003 0.000 2.500 161 R HA -0.086 4.256 4.340 0.003 0.000 0.281 161 R C -0.466 175.825 176.300 -0.016 0.000 0.953 161 R CA 0.648 56.742 56.100 -0.010 0.000 1.108 161 R CB 0.222 30.515 30.300 -0.011 0.000 0.901 161 R HN 0.628 nan 8.270 nan 0.000 0.410 162 N N 1.816 120.498 118.700 -0.030 0.000 2.405 162 N HA 0.252 4.994 4.740 0.003 0.000 0.285 162 N C -1.578 173.878 175.510 -0.090 0.000 1.262 162 N CA -0.629 52.392 53.050 -0.048 0.000 0.773 162 N CB 1.812 40.286 38.487 -0.021 0.000 1.490 162 N HN 0.480 nan 8.380 nan 0.000 0.486 163 Q N 0.087 119.800 119.800 -0.145 0.000 2.252 163 Q HA 0.641 4.983 4.340 0.003 0.000 0.256 163 Q C -0.547 175.408 176.000 -0.075 0.000 1.020 163 Q CA -0.424 55.271 55.803 -0.180 0.000 0.913 163 Q CB 1.689 30.148 28.738 -0.465 0.000 1.286 163 Q HN 0.533 nan 8.270 nan 0.000 0.480 164 I N 0.898 121.444 120.570 -0.042 0.000 2.474 164 I HA 0.356 4.528 4.170 0.003 0.000 0.294 164 I C -0.578 175.552 176.117 0.021 0.000 1.005 164 I CA -0.975 60.322 61.300 -0.004 0.000 1.113 164 I CB 1.660 39.661 38.000 0.001 0.000 1.289 164 I HN 0.417 nan 8.210 nan 0.000 0.436 165 N N 3.992 122.706 118.700 0.024 0.000 2.437 165 N HA 0.380 5.122 4.740 0.003 0.000 0.259 165 N C 0.266 175.797 175.510 0.034 0.000 0.983 165 N CA -0.270 52.802 53.050 0.036 0.000 0.937 165 N CB 1.897 40.398 38.487 0.022 0.000 1.122 165 N HN 0.742 nan 8.380 nan 0.000 0.499 166 A N 4.166 127.012 122.820 0.044 0.000 2.238 166 A HA 0.238 4.559 4.320 0.003 0.000 0.208 166 A C 0.487 178.104 177.584 0.054 0.000 1.177 166 A CA 0.389 52.453 52.037 0.044 0.000 0.804 166 A CB -0.144 18.881 19.000 0.042 0.000 0.823 166 A HN 0.614 nan 8.150 nan 0.000 0.482 167 L N -0.785 120.472 121.223 0.056 0.000 2.303 167 L HA 0.425 4.767 4.340 0.003 0.000 0.266 167 L C 0.490 177.394 176.870 0.055 0.000 1.011 167 L CA -0.921 53.960 54.840 0.068 0.000 0.818 167 L CB 1.724 43.831 42.059 0.081 0.000 1.326 167 L HN 0.166 nan 8.230 nan 0.000 0.435 168 T N -2.675 111.930 114.554 0.084 0.000 2.870 168 T HA 0.072 4.424 4.350 0.003 0.000 0.300 168 T C 1.117 175.815 174.700 -0.003 0.000 0.989 168 T CA -0.136 62.016 62.100 0.088 0.000 1.139 168 T CB 1.171 70.174 68.868 0.224 0.000 0.920 168 T HN 0.766 nan 8.240 nan 0.000 0.537 169 S N 2.673 118.249 115.700 -0.206 0.000 2.423 169 S HA 0.016 4.487 4.470 0.003 0.000 0.231 169 S C 0.482 174.918 174.600 -0.274 0.000 1.014 169 S CA -0.204 57.812 58.200 -0.307 0.000 0.965 169 S CB -0.873 62.048 63.200 -0.464 0.000 0.785 169 S HN 0.648 nan 8.310 nan 0.000 0.495 170 F N 2.053 122.050 119.950 0.078 0.000 2.545 170 F HA 0.269 4.798 4.527 0.002 0.000 0.348 170 F C 0.674 176.572 175.800 0.164 0.000 1.163 170 F CA -0.962 57.118 58.000 0.133 0.000 1.331 170 F CB 0.280 39.369 39.000 0.148 0.000 1.138 170 F HN -0.171 nan 8.300 nan 0.000 0.602 171 V N 2.768 122.942 119.914 0.433 0.000 2.229 171 V HA 0.076 4.197 4.120 0.003 0.000 0.245 171 V C -0.098 176.185 176.094 0.316 0.000 1.243 171 V CA -0.011 62.518 62.300 0.381 0.000 1.176 171 V CB -0.845 31.293 31.823 0.525 0.000 1.323 171 V HN 0.785 nan 8.190 nan 0.000 0.499 172 D N 2.722 123.279 120.400 0.261 0.000 2.620 172 D HA 0.287 4.929 4.640 0.003 0.000 0.260 172 D C 0.881 177.296 176.300 0.191 0.000 1.367 172 D CA 0.059 54.172 54.000 0.189 0.000 0.805 172 D CB 0.370 41.269 40.800 0.166 0.000 1.096 172 D HN 0.577 nan 8.370 nan 0.000 0.488 173 A N 0.870 123.814 122.820 0.206 0.000 2.783 173 A HA -0.248 4.074 4.320 0.003 0.000 0.292 173 A C 1.757 179.504 177.584 0.273 0.000 1.495 173 A CA 1.140 53.310 52.037 0.222 0.000 0.787 173 A CB -2.581 16.587 19.000 0.281 0.000 1.017 173 A HN 0.788 nan 8.150 nan 0.000 0.516 174 S N -0.524 115.312 115.700 0.226 0.000 2.474 174 S HA -0.159 4.313 4.470 0.003 0.000 0.235 174 S C 1.793 176.495 174.600 0.170 0.000 0.997 174 S CA 1.373 59.701 58.200 0.214 0.000 0.949 174 S CB -0.489 62.819 63.200 0.179 0.000 0.766 174 S HN 1.493 nan 8.310 nan 0.000 0.517 175 M N 0.856 120.548 119.600 0.153 0.000 2.476 175 M HA 0.171 4.653 4.480 0.003 0.000 0.262 175 M C 1.533 177.937 176.300 0.173 0.000 1.079 175 M CA 0.920 56.335 55.300 0.191 0.000 1.104 175 M CB -1.418 31.304 32.600 0.203 0.000 1.409 175 M HN 0.217 nan 8.290 nan 0.000 0.467 176 V N -0.242 119.677 119.914 0.008 0.000 2.492 176 V HA -0.106 4.016 4.120 0.003 0.000 0.241 176 V C 1.758 177.614 176.094 -0.397 0.000 1.041 176 V CA 1.161 63.312 62.300 -0.249 0.000 1.057 176 V CB -0.815 30.678 31.823 -0.551 0.000 0.711 176 V HN 0.311 nan 8.190 nan 0.000 0.468 177 Y N 0.802 121.135 120.300 0.055 0.000 2.497 177 Y HA 0.545 5.097 4.550 0.004 0.000 0.265 177 Y C 1.369 177.316 175.900 0.079 0.000 1.111 177 Y CA 0.399 58.538 58.100 0.064 0.000 1.288 177 Y CB 0.042 38.536 38.460 0.057 0.000 1.082 177 Y HN 0.337 nan 8.280 nan 0.000 0.536 178 G N -0.247 108.659 108.800 0.177 0.000 2.692 178 G HA2 -0.150 3.811 3.960 0.003 0.000 0.686 178 G HA3 -0.150 3.811 3.960 0.003 0.000 0.686 178 G C 0.204 175.189 174.900 0.143 0.000 1.243 178 G CA -0.206 44.975 45.100 0.135 0.000 0.782 178 G HN 0.042 nan 8.290 nan 0.000 0.625 179 S N 0.546 116.313 115.700 0.110 0.000 2.578 179 S HA 0.321 4.793 4.470 0.003 0.000 0.231 179 S C 0.437 175.085 174.600 0.081 0.000 0.994 179 S CA 0.497 58.759 58.200 0.103 0.000 0.956 179 S CB 0.383 63.642 63.200 0.099 0.000 0.870 179 S HN 0.606 nan 8.310 nan 0.000 0.494 180 E N 0.438 120.681 120.200 0.072 0.000 2.317 180 E HA 0.291 4.643 4.350 0.003 0.000 0.270 180 E C -0.192 176.438 176.600 0.050 0.000 0.885 180 E CA -0.450 55.983 56.400 0.055 0.000 0.760 180 E CB 1.635 31.363 29.700 0.046 0.000 1.227 180 E HN 0.035 nan 8.360 nan 0.000 0.434 181 E N 1.420 121.643 120.200 0.038 0.000 2.077 181 E HA -0.155 4.197 4.350 0.003 0.000 0.193 181 E C -1.023 175.588 176.600 0.018 0.000 0.989 181 E CA 1.385 57.801 56.400 0.026 0.000 0.800 181 E CB -0.582 29.128 29.700 0.017 0.000 0.746 181 E HN 0.322 nan 8.360 nan 0.000 0.452 182 P HA -0.175 nan 4.420 nan 0.000 0.215 182 P C 1.505 178.813 177.300 0.014 0.000 1.157 182 P CA 0.852 63.959 63.100 0.012 0.000 0.868 182 P CB 0.036 31.744 31.700 0.014 0.000 0.788 183 L N -0.214 121.025 121.223 0.025 0.000 2.017 183 L HA -0.078 4.264 4.340 0.003 0.000 0.208 183 L C 2.243 179.135 176.870 0.036 0.000 1.073 183 L CA 2.188 57.047 54.840 0.031 0.000 0.745 183 L CB -1.549 40.534 42.059 0.041 0.000 0.894 183 L HN -0.115 nan 8.230 nan 0.000 0.432 184 A N -0.213 122.637 122.820 0.051 0.000 1.940 184 A HA -0.277 4.044 4.320 0.003 0.000 0.219 184 A C 2.535 180.127 177.584 0.013 0.000 1.176 184 A CA 1.967 54.049 52.037 0.075 0.000 0.631 184 A CB -0.716 18.345 19.000 0.102 0.000 0.814 184 A HN 0.584 nan 8.150 nan 0.000 0.446 185 R N -0.321 120.169 120.500 -0.017 0.000 2.066 185 R HA -0.107 4.235 4.340 0.003 0.000 0.232 185 R C 1.625 177.902 176.300 -0.039 0.000 1.131 185 R CA 1.619 57.687 56.100 -0.055 0.000 0.955 185 R CB -0.290 29.986 30.300 -0.040 0.000 0.851 185 R HN 0.486 nan 8.270 nan 0.000 0.432 186 N N 0.645 119.337 118.700 -0.013 0.000 2.381 186 N HA -0.103 4.639 4.740 0.003 0.000 0.182 186 N C 1.541 177.051 175.510 0.000 0.000 1.025 186 N CA 0.887 53.935 53.050 -0.004 0.000 0.888 186 N CB 0.023 38.513 38.487 0.005 0.000 0.965 186 N HN 0.313 nan 8.380 nan 0.000 0.438 187 L N 0.155 121.381 121.223 0.005 0.000 2.552 187 L HA 0.047 4.389 4.340 0.003 0.000 0.227 187 L C 0.637 177.509 176.870 0.004 0.000 1.146 187 L CA 0.378 55.224 54.840 0.008 0.000 0.858 187 L CB 0.057 42.128 42.059 0.019 0.000 0.969 187 L HN -0.076 nan 8.230 nan 0.000 0.451 188 R N 0.543 121.031 120.500 -0.020 0.000 2.428 188 R HA 0.164 4.506 4.340 0.003 0.000 0.294 188 R C 0.019 176.309 176.300 -0.017 0.000 1.000 188 R CA -0.664 55.415 56.100 -0.036 0.000 0.960 188 R CB 0.727 30.927 30.300 -0.167 0.000 1.076 188 R HN -0.126 nan 8.270 nan 0.000 0.475 189 N N 3.440 122.149 118.700 0.015 0.000 2.402 189 N HA 0.002 4.744 4.740 0.003 0.000 0.259 189 N C -0.062 175.452 175.510 0.007 0.000 1.167 189 N CA 0.122 53.184 53.050 0.019 0.000 0.949 189 N CB 0.662 39.176 38.487 0.045 0.000 1.212 189 N HN 0.508 nan 8.380 nan 0.000 0.493 190 M N 1.607 121.202 119.600 -0.008 0.000 2.551 190 M HA 0.097 4.579 4.480 0.003 0.000 0.252 190 M C 0.726 177.025 176.300 -0.002 0.000 1.219 190 M CA 0.109 55.400 55.300 -0.015 0.000 0.978 190 M CB -0.654 31.930 32.600 -0.027 0.000 1.533 190 M HN 0.290 nan 8.290 nan 0.000 0.474 191 S N 1.591 117.295 115.700 0.007 0.000 2.575 191 S HA 0.083 4.555 4.470 0.003 0.000 0.215 191 S C 0.338 174.947 174.600 0.015 0.000 0.966 191 S CA -0.119 58.087 58.200 0.010 0.000 0.911 191 S CB -0.146 63.060 63.200 0.010 0.000 0.780 191 S HN 0.761 nan 8.310 nan 0.000 0.514 192 N N -0.796 117.917 118.700 0.020 0.000 3.387 192 N HA 0.160 4.902 4.740 0.003 0.000 0.294 192 N C -1.175 174.356 175.510 0.035 0.000 1.519 192 N CA -0.739 52.327 53.050 0.027 0.000 0.875 192 N CB 0.251 38.756 38.487 0.031 0.000 1.657 192 N HN -0.327 nan 8.380 nan 0.000 0.527 193 Q N -0.060 119.766 119.800 0.044 0.000 2.211 193 Q HA 0.378 4.720 4.340 0.003 0.000 0.231 193 Q C 0.361 176.408 176.000 0.078 0.000 0.865 193 Q CA 0.029 55.867 55.803 0.057 0.000 0.997 193 Q CB -0.058 28.714 28.738 0.055 0.000 1.101 193 Q HN 0.639 nan 8.270 nan 0.000 0.468 194 L N -1.212 120.059 121.223 0.079 0.000 2.509 194 L HA 0.156 4.498 4.340 0.003 0.000 0.222 194 L C 1.100 178.048 176.870 0.130 0.000 1.123 194 L CA 0.496 55.392 54.840 0.093 0.000 0.856 194 L CB -0.037 42.066 42.059 0.074 0.000 0.985 194 L HN 0.362 nan 8.230 nan 0.000 0.456 195 G N 1.168 110.062 108.800 0.156 0.000 2.176 195 G HA2 -0.266 3.696 3.960 0.003 0.000 0.252 195 G HA3 -0.266 3.696 3.960 0.003 0.000 0.252 195 G C 0.125 175.264 174.900 0.399 0.000 1.024 195 G CA 0.027 45.283 45.100 0.261 0.000 0.755 195 G HN 0.237 nan 8.290 nan 0.000 0.507 196 L N -0.800 120.595 121.223 0.287 0.000 2.439 196 L HA 0.633 4.975 4.340 0.003 0.000 0.259 196 L C 1.194 178.230 176.870 0.276 0.000 1.129 196 L CA -1.075 53.960 54.840 0.324 0.000 0.803 196 L CB 0.888 43.055 42.059 0.179 0.000 1.161 196 L HN 0.017 nan 8.230 nan 0.000 0.462 197 L N 1.357 122.711 121.223 0.217 0.000 2.350 197 L HA 0.428 4.769 4.340 0.003 0.000 0.275 197 L C 0.516 177.416 176.870 0.050 0.000 1.099 197 L CA -0.477 54.400 54.840 0.061 0.000 0.808 197 L CB 1.424 43.437 42.059 -0.077 0.000 1.149 197 L HN 0.706 nan 8.230 nan 0.000 0.442 198 A N 3.036 125.871 122.820 0.024 0.000 2.498 198 A HA 0.419 4.741 4.320 0.003 0.000 0.239 198 A C -0.099 177.489 177.584 0.006 0.000 1.068 198 A CA -0.248 51.799 52.037 0.017 0.000 0.766 198 A CB 0.250 19.257 19.000 0.011 0.000 1.003 198 A HN 0.577 nan 8.150 nan 0.000 0.497 199 V N 1.402 121.319 119.914 0.005 0.000 2.994 199 V HA 0.492 4.614 4.120 0.003 0.000 0.318 199 V C 0.401 176.482 176.094 -0.021 0.000 1.085 199 V CA -1.402 60.892 62.300 -0.010 0.000 0.998 199 V CB 1.586 33.406 31.823 -0.005 0.000 1.063 199 V HN 0.884 nan 8.190 nan 0.000 0.447 200 N N 2.084 120.758 118.700 -0.043 0.000 2.412 200 N HA 0.031 4.773 4.740 0.003 0.000 0.258 200 N C 0.482 175.964 175.510 -0.047 0.000 1.236 200 N CA 0.151 53.152 53.050 -0.082 0.000 0.882 200 N CB 1.194 39.607 38.487 -0.123 0.000 1.066 200 N HN 0.765 nan 8.380 nan 0.000 0.465 201 Q N 2.907 122.679 119.800 -0.047 0.000 2.392 201 Q HA 0.107 4.449 4.340 0.003 0.000 0.203 201 Q C 0.863 176.816 176.000 -0.079 0.000 0.917 201 Q CA 0.532 56.311 55.803 -0.040 0.000 0.939 201 Q CB 0.494 29.220 28.738 -0.021 0.000 1.063 201 Q HN 0.622 nan 8.270 nan 0.000 0.516 202 R N -1.309 119.122 120.500 -0.116 0.000 2.250 202 R HA 0.253 4.595 4.340 0.003 0.000 0.194 202 R C -0.099 175.865 176.300 -0.561 0.000 0.927 202 R CA 0.353 56.251 56.100 -0.336 0.000 1.052 202 R CB 0.886 30.974 30.300 -0.353 0.000 1.055 202 R HN -0.012 nan 8.270 nan 0.000 0.537 203 F N 0.398 120.346 119.950 -0.003 0.000 2.599 203 F HA 0.425 4.954 4.527 0.003 0.000 0.311 203 F C -0.226 175.569 175.800 -0.009 0.000 1.076 203 F CA -0.861 57.150 58.000 0.017 0.000 0.937 203 F CB 2.098 41.135 39.000 0.061 0.000 1.282 203 F HN -0.311 nan 8.300 nan 0.000 0.460 204 Q N 0.259 120.188 119.800 0.215 0.000 2.451 204 Q HA 0.351 4.693 4.340 0.003 0.000 0.281 204 Q C -1.858 174.197 176.000 0.093 0.000 1.099 204 Q CA -1.103 54.764 55.803 0.106 0.000 0.806 204 Q CB 2.982 31.756 28.738 0.061 0.000 1.419 204 Q HN 0.525 nan 8.270 nan 0.000 0.427 205 D N 1.455 121.881 120.400 0.043 0.000 2.473 205 D HA 0.154 4.796 4.640 0.003 0.000 0.226 205 D C -0.761 175.545 176.300 0.011 0.000 1.089 205 D CA -0.234 53.779 54.000 0.020 0.000 0.883 205 D CB -0.028 40.765 40.800 -0.011 0.000 1.029 205 D HN 0.501 nan 8.370 nan 0.000 0.517 206 N N 3.381 122.093 118.700 0.020 0.000 2.727 206 N HA -0.186 4.555 4.740 0.003 0.000 0.249 206 N C 1.027 176.543 175.510 0.011 0.000 1.048 206 N CA 1.359 54.416 53.050 0.012 0.000 0.714 206 N CB -1.316 37.171 38.487 -0.000 0.000 0.959 206 N HN 0.849 nan 8.380 nan 0.000 0.544 207 G N -1.515 107.295 108.800 0.018 0.000 2.179 207 G HA2 -0.359 3.603 3.960 0.003 0.000 0.260 207 G HA3 -0.359 3.603 3.960 0.003 0.000 0.260 207 G C 0.189 175.093 174.900 0.008 0.000 0.977 207 G CA 0.623 45.731 45.100 0.013 0.000 0.641 207 G HN 0.598 nan 8.290 nan 0.000 0.533 208 R N 0.145 120.648 120.500 0.005 0.000 2.758 208 R HA 0.741 5.083 4.340 0.003 0.000 0.265 208 R C 0.571 176.868 176.300 -0.006 0.000 1.016 208 R CA -0.197 55.901 56.100 -0.004 0.000 1.040 208 R CB 1.231 31.523 30.300 -0.013 0.000 1.152 208 R HN 0.469 nan 8.270 nan 0.000 0.503 209 A N 2.242 125.053 122.820 -0.014 0.000 2.425 209 A HA 0.339 4.660 4.320 0.003 0.000 0.249 209 A C -0.240 177.314 177.584 -0.049 0.000 1.084 209 A CA -0.086 51.938 52.037 -0.021 0.000 0.781 209 A CB 0.204 19.193 19.000 -0.017 0.000 1.019 209 A HN 0.513 nan 8.150 nan 0.000 0.490 210 L N 1.641 122.831 121.223 -0.055 0.000 2.322 210 L HA 0.439 4.781 4.340 0.003 0.000 0.269 210 L C -0.267 176.528 176.870 -0.125 0.000 1.012 210 L CA -0.858 53.911 54.840 -0.118 0.000 0.815 210 L CB 1.563 43.591 42.059 -0.053 0.000 1.295 210 L HN 0.627 nan 8.230 nan 0.000 0.438 211 L N 3.038 124.121 121.223 -0.232 0.000 2.461 211 L HA 0.187 4.529 4.340 0.003 0.000 0.272 211 L C -1.949 174.963 176.870 0.071 0.000 1.197 211 L CA -1.477 53.304 54.840 -0.098 0.000 0.836 211 L CB -0.030 41.930 42.059 -0.164 0.000 1.105 211 L HN 0.322 nan 8.230 nan 0.000 0.477 212 P HA 0.008 nan 4.420 nan 0.000 0.270 212 P C -0.711 176.668 177.300 0.132 0.000 1.223 212 P CA 0.031 63.145 63.100 0.022 0.000 0.785 212 P CB 0.406 32.128 31.700 0.036 0.000 0.923 213 F N 0.141 120.164 119.950 0.122 0.000 2.382 213 F HA 0.157 4.686 4.527 0.003 0.000 0.331 213 F C 1.558 177.358 175.800 -0.000 0.000 1.121 213 F CA -0.229 57.773 58.000 0.004 0.000 1.183 213 F CB 0.553 39.528 39.000 -0.042 0.000 1.207 213 F HN 0.239 nan 8.300 nan 0.000 0.555 214 D N 0.853 121.365 120.400 0.187 0.000 2.387 214 D HA 0.088 4.730 4.640 0.003 0.000 0.255 214 D C -0.979 175.329 176.300 0.014 0.000 1.081 214 D CA -0.336 53.710 54.000 0.077 0.000 0.994 214 D CB 1.041 41.870 40.800 0.048 0.000 1.127 214 D HN 0.329 nan 8.370 nan 0.000 0.513 215 N N 2.317 121.004 118.700 -0.021 0.000 2.800 215 N HA 0.232 4.974 4.740 0.003 0.000 0.240 215 N C -1.194 174.243 175.510 -0.122 0.000 1.096 215 N CA -0.269 52.736 53.050 -0.074 0.000 0.877 215 N CB 0.032 38.477 38.487 -0.071 0.000 1.138 215 N HN 0.341 nan 8.380 nan 0.000 0.509 216 L N 2.440 123.590 121.223 -0.120 0.000 2.309 216 L HA 0.350 4.692 4.340 0.003 0.000 0.282 216 L C 1.519 178.311 176.870 -0.130 0.000 1.036 216 L CA -0.792 53.983 54.840 -0.109 0.000 0.806 216 L CB 1.377 43.391 42.059 -0.076 0.000 1.220 216 L HN 0.474 nan 8.230 nan 0.000 0.429 217 H N 0.241 119.273 119.070 -0.065 0.000 2.253 217 H HA -0.095 4.463 4.556 0.003 0.000 0.296 217 H C -0.061 175.222 175.328 -0.073 0.000 1.074 217 H CA 1.662 57.674 56.048 -0.061 0.000 1.263 217 H CB 0.203 29.933 29.762 -0.054 0.000 1.363 217 H HN 0.505 nan 8.280 nan 0.000 0.489 218 D N 1.149 121.580 120.400 0.052 0.000 2.479 218 D HA 0.022 4.664 4.640 0.003 0.000 0.247 218 D C -0.788 175.456 176.300 -0.093 0.000 1.119 218 D CA -0.127 53.854 54.000 -0.032 0.000 0.922 218 D CB 0.656 41.431 40.800 -0.041 0.000 1.014 218 D HN 0.351 nan 8.370 nan 0.000 0.510 219 D N 3.105 123.441 120.400 -0.106 0.000 2.358 219 D HA 0.030 4.672 4.640 0.003 0.000 0.258 219 D C -1.252 174.944 176.300 -0.173 0.000 1.223 219 D CA -1.433 52.481 54.000 -0.143 0.000 0.886 219 D CB 1.929 42.646 40.800 -0.138 0.000 1.120 219 D HN 0.111 nan 8.370 nan 0.000 0.482 220 P HA -0.058 nan 4.420 nan 0.000 0.220 220 P C 1.524 178.717 177.300 -0.179 0.000 1.152 220 P CA 0.328 63.228 63.100 -0.333 0.000 0.812 220 P CB 0.181 31.424 31.700 -0.762 0.000 0.792 221 c N -0.162 118.374 118.600 -0.107 0.000 2.425 221 c HA -0.049 4.523 4.570 0.003 0.000 0.277 221 c C 2.980 177.078 174.090 0.014 0.000 1.280 221 c CA 0.439 56.792 56.329 0.040 0.000 1.744 221 c CB -1.893 40.633 42.510 0.026 0.000 1.989 221 c HN 0.176 nan 8.230 nan 0.000 0.491 222 L N 0.378 121.558 121.223 -0.072 0.000 2.083 222 L HA -0.147 4.195 4.340 0.003 0.000 0.209 222 L C 2.404 179.230 176.870 -0.073 0.000 1.083 222 L CA 1.328 56.113 54.840 -0.091 0.000 0.752 222 L CB -0.529 41.460 42.059 -0.118 0.000 0.899 222 L HN 0.402 nan 8.230 nan 0.000 0.433 223 L N -0.499 120.691 121.223 -0.056 0.000 2.376 223 L HA -0.112 4.230 4.340 0.003 0.000 0.219 223 L C 2.553 179.422 176.870 -0.002 0.000 1.133 223 L CA 1.314 56.130 54.840 -0.041 0.000 0.816 223 L CB -0.931 41.103 42.059 -0.042 0.000 0.933 223 L HN 0.437 nan 8.230 nan 0.000 0.449 224 T N -3.661 110.928 114.554 0.058 0.000 3.085 224 T HA -0.056 4.296 4.350 0.003 0.000 0.263 224 T C 0.809 175.524 174.700 0.026 0.000 1.127 224 T CA 0.296 62.489 62.100 0.154 0.000 1.103 224 T CB -0.109 68.968 68.868 0.348 0.000 0.921 224 T HN 0.247 nan 8.240 nan 0.000 0.510 225 N N 0.246 118.835 118.700 -0.186 0.000 3.193 225 N HA 0.117 4.858 4.740 0.003 0.000 0.234 225 N C 0.300 175.612 175.510 -0.330 0.000 1.267 225 N CA -0.400 52.374 53.050 -0.461 0.000 0.875 225 N CB 1.173 38.901 38.487 -1.264 0.000 1.592 225 N HN -0.121 nan 8.380 nan 0.000 0.648 226 R N 0.661 121.026 120.500 -0.224 0.000 2.081 226 R HA -0.066 4.276 4.340 0.003 0.000 0.235 226 R C 1.800 177.999 176.300 -0.168 0.000 1.131 226 R CA 1.918 57.922 56.100 -0.161 0.000 0.960 226 R CB -1.032 29.198 30.300 -0.116 0.000 0.856 226 R HN 0.657 nan 8.270 nan 0.000 0.436 227 S N 0.120 115.701 115.700 -0.198 0.000 2.496 227 S HA 0.167 4.639 4.470 0.003 0.000 0.224 227 S C 1.976 176.476 174.600 -0.166 0.000 0.996 227 S CA 0.500 58.603 58.200 -0.160 0.000 0.927 227 S CB 0.149 63.261 63.200 -0.146 0.000 0.774 227 S HN 0.309 nan 8.310 nan 0.000 0.524 228 A N 2.011 124.684 122.820 -0.245 0.000 1.970 228 A HA 0.250 4.571 4.320 0.003 0.000 0.216 228 A C 1.269 178.787 177.584 -0.110 0.000 1.170 228 A CA 0.424 52.347 52.037 -0.190 0.000 0.645 228 A CB -0.517 18.300 19.000 -0.304 0.000 0.816 228 A HN 0.531 nan 8.150 nan 0.000 0.447 229 R N -1.333 119.084 120.500 -0.138 0.000 3.416 229 R HA -0.133 4.209 4.340 0.003 0.000 0.263 229 R C -0.986 175.213 176.300 -0.169 0.000 1.053 229 R CA 0.631 56.654 56.100 -0.129 0.000 0.705 229 R CB -1.883 28.363 30.300 -0.090 0.000 1.124 229 R HN 0.360 nan 8.270 nan 0.000 0.444 230 I N 2.059 122.525 120.570 -0.173 0.000 2.306 230 I HA 0.242 4.414 4.170 0.003 0.000 0.288 230 I C -1.175 174.708 176.117 -0.389 0.000 1.036 230 I CA -2.678 58.442 61.300 -0.300 0.000 1.221 230 I CB 0.631 38.574 38.000 -0.095 0.000 1.385 230 I HN -0.051 nan 8.210 nan 0.000 0.472 231 P HA 0.116 nan 4.420 nan 0.000 0.275 231 P C -0.126 176.919 177.300 -0.425 0.000 1.270 231 P CA -0.329 62.475 63.100 -0.493 0.000 0.791 231 P CB 0.804 32.179 31.700 -0.542 0.000 1.089 232 c N -0.498 117.966 118.600 -0.228 0.000 2.656 232 c HA 0.303 4.875 4.570 0.003 0.000 0.391 232 c C 0.917 174.951 174.090 -0.094 0.000 1.300 232 c CA -0.098 56.161 56.329 -0.117 0.000 2.302 232 c CB -1.373 41.138 42.510 0.001 0.000 2.655 232 c HN 0.357 nan 8.230 nan 0.000 0.656 233 F N 1.279 121.333 119.950 0.173 0.000 2.382 233 F HA 0.454 4.983 4.527 0.003 0.000 0.331 233 F C 0.323 176.156 175.800 0.055 0.000 1.121 233 F CA -0.474 57.614 58.000 0.147 0.000 1.183 233 F CB 0.452 39.487 39.000 0.058 0.000 1.207 233 F HN 0.286 nan 8.300 nan 0.000 0.555 234 L N 2.977 124.347 121.223 0.246 0.000 2.264 234 L HA 0.756 5.098 4.340 0.003 0.000 0.289 234 L C -0.429 176.473 176.870 0.053 0.000 1.044 234 L CA 0.037 54.945 54.840 0.113 0.000 0.807 234 L CB 0.148 42.266 42.059 0.097 0.000 1.192 234 L HN 0.695 nan 8.230 nan 0.000 0.425 235 A N 3.175 125.990 122.820 -0.008 0.000 2.524 235 A HA 0.659 4.981 4.320 0.003 0.000 0.289 235 A C 0.863 178.434 177.584 -0.021 0.000 1.248 235 A CA -0.124 51.874 52.037 -0.065 0.000 0.712 235 A CB 0.466 19.311 19.000 -0.258 0.000 1.312 235 A HN 0.781 nan 8.150 nan 0.000 0.441 236 G N -0.919 107.883 108.800 0.002 0.000 2.448 236 G HA2 0.116 4.078 3.960 0.003 0.000 0.219 236 G HA3 0.116 4.078 3.960 0.003 0.000 0.219 236 G C 0.271 175.216 174.900 0.075 0.000 1.127 236 G CA 1.626 46.757 45.100 0.052 0.000 0.766 236 G HN 0.869 nan 8.290 nan 0.000 0.552 237 D N -2.216 118.226 120.400 0.071 0.000 2.457 237 D HA 0.401 5.043 4.640 0.003 0.000 0.240 237 D C 1.466 177.782 176.300 0.026 0.000 1.041 237 D CA -0.073 53.975 54.000 0.081 0.000 0.861 237 D CB 1.455 42.350 40.800 0.159 0.000 1.394 237 D HN -0.058 nan 8.370 nan 0.000 0.473 238 T N 0.213 114.796 114.554 0.047 0.000 3.163 238 T HA 0.023 4.375 4.350 0.003 0.000 0.260 238 T C 1.149 175.890 174.700 0.067 0.000 1.156 238 T CA 0.522 62.648 62.100 0.043 0.000 1.072 238 T CB -0.111 68.781 68.868 0.040 0.000 0.937 238 T HN 0.377 nan 8.240 nan 0.000 0.528 239 R N 0.993 121.539 120.500 0.076 0.000 2.509 239 R HA 0.258 4.600 4.340 0.003 0.000 0.300 239 R C 2.343 178.689 176.300 0.076 0.000 0.985 239 R CA 0.445 56.614 56.100 0.115 0.000 1.092 239 R CB 0.198 30.577 30.300 0.132 0.000 1.237 239 R HN 0.545 nan 8.270 nan 0.000 0.546 240 S N -0.222 115.452 115.700 -0.045 0.000 2.420 240 S HA -0.148 4.324 4.470 0.003 0.000 0.237 240 S C 1.561 176.184 174.600 0.037 0.000 1.023 240 S CA 1.512 59.594 58.200 -0.196 0.000 0.991 240 S CB -0.052 62.801 63.200 -0.579 0.000 0.792 240 S HN 0.120 nan 8.310 nan 0.000 0.488 241 S N 0.862 116.636 115.700 0.124 0.000 2.556 241 S HA 0.204 4.676 4.470 0.003 0.000 0.216 241 S C 1.478 176.067 174.600 -0.019 0.000 0.970 241 S CA -0.085 58.225 58.200 0.184 0.000 0.912 241 S CB -0.052 63.332 63.200 0.307 0.000 0.790 241 S HN 0.513 nan 8.310 nan 0.000 0.504 242 E N 2.069 122.156 120.200 -0.188 0.000 2.118 242 E HA -0.144 4.208 4.350 0.003 0.000 0.195 242 E C 0.647 177.040 176.600 -0.345 0.000 0.992 242 E CA 0.944 56.933 56.400 -0.685 0.000 0.804 242 E CB 0.068 29.570 29.700 -0.331 0.000 0.741 242 E HN 0.647 nan 8.360 nan 0.000 0.458 243 M N -3.135 116.415 119.600 -0.085 0.000 2.421 243 M HA 0.377 4.859 4.480 0.003 0.000 0.287 243 M C -2.601 173.692 176.300 -0.012 0.000 1.183 243 M CA -1.829 53.462 55.300 -0.016 0.000 0.916 243 M CB 2.353 34.986 32.600 0.056 0.000 1.701 243 M HN -0.400 nan 8.290 nan 0.000 0.470 244 P HA -0.150 nan 4.420 nan 0.000 0.218 244 P C 0.406 177.689 177.300 -0.028 0.000 1.146 244 P CA 1.652 64.725 63.100 -0.045 0.000 0.813 244 P CB 0.160 31.795 31.700 -0.108 0.000 0.778 245 E N -1.049 119.144 120.200 -0.011 0.000 2.107 245 E HA -0.119 4.233 4.350 0.003 0.000 0.191 245 E C 1.799 178.415 176.600 0.027 0.000 0.982 245 E CA 0.605 57.012 56.400 0.012 0.000 0.809 245 E CB -0.992 28.729 29.700 0.035 0.000 0.756 245 E HN 0.156 nan 8.360 nan 0.000 0.459 246 L N 0.609 121.860 121.223 0.047 0.000 2.044 246 L HA -0.101 4.240 4.340 0.003 0.000 0.205 246 L C 1.935 178.888 176.870 0.138 0.000 1.075 246 L CA 1.922 56.815 54.840 0.088 0.000 0.747 246 L CB -0.915 41.215 42.059 0.118 0.000 0.903 246 L HN 0.061 nan 8.230 nan 0.000 0.435 247 T N -0.685 113.925 114.554 0.093 0.000 2.699 247 T HA -0.192 4.160 4.350 0.003 0.000 0.268 247 T C 1.973 176.650 174.700 -0.039 0.000 1.036 247 T CA 1.740 63.853 62.100 0.022 0.000 1.147 247 T CB -0.459 68.379 68.868 -0.051 0.000 0.862 247 T HN 0.417 nan 8.240 nan 0.000 0.446 248 S N 0.947 116.621 115.700 -0.042 0.000 2.383 248 S HA -0.057 4.415 4.470 0.003 0.000 0.229 248 S C 2.086 176.662 174.600 -0.040 0.000 1.030 248 S CA 0.980 59.145 58.200 -0.058 0.000 1.002 248 S CB -0.281 62.894 63.200 -0.042 0.000 0.829 248 S HN 0.315 nan 8.310 nan 0.000 0.467 249 M N 0.724 120.311 119.600 -0.022 0.000 2.132 249 M HA -0.016 4.466 4.480 0.003 0.000 0.263 249 M C 1.894 178.142 176.300 -0.086 0.000 1.065 249 M CA 1.418 56.684 55.300 -0.056 0.000 1.122 249 M CB -1.646 30.909 32.600 -0.075 0.000 1.365 249 M HN 0.362 nan 8.290 nan 0.000 0.411 250 H N -0.152 118.878 119.070 -0.068 0.000 2.353 250 H HA -0.070 4.487 4.556 0.003 0.000 0.300 250 H C 1.939 177.194 175.328 -0.122 0.000 1.090 250 H CA 2.061 58.056 56.048 -0.088 0.000 1.327 250 H CB -0.270 29.438 29.762 -0.089 0.000 1.383 250 H HN 0.337 nan 8.280 nan 0.000 0.508 251 T N 1.546 116.086 114.554 -0.023 0.000 2.777 251 T HA -0.119 4.233 4.350 0.003 0.000 0.266 251 T C 2.224 176.883 174.700 -0.068 0.000 1.040 251 T CA 0.870 62.911 62.100 -0.099 0.000 1.141 251 T CB -0.421 68.344 68.868 -0.172 0.000 0.868 251 T HN 0.088 nan 8.240 nan 0.000 0.444 252 L N 0.869 122.058 121.223 -0.057 0.000 2.046 252 L HA 0.030 4.372 4.340 0.003 0.000 0.208 252 L C 2.119 178.966 176.870 -0.040 0.000 1.077 252 L CA 1.610 56.422 54.840 -0.046 0.000 0.747 252 L CB -0.510 41.523 42.059 -0.042 0.000 0.896 252 L HN 0.244 nan 8.230 nan 0.000 0.432 253 L N -1.375 119.820 121.223 -0.048 0.000 2.156 253 L HA -0.163 4.179 4.340 0.003 0.000 0.208 253 L C 2.466 179.317 176.870 -0.032 0.000 1.095 253 L CA 0.931 55.746 54.840 -0.043 0.000 0.770 253 L CB -0.542 41.475 42.059 -0.070 0.000 0.914 253 L HN 0.363 nan 8.230 nan 0.000 0.439 254 L N 0.062 121.256 121.223 -0.050 0.000 2.017 254 L HA -0.219 4.123 4.340 0.003 0.000 0.208 254 L C 2.851 179.733 176.870 0.020 0.000 1.073 254 L CA 1.626 56.438 54.840 -0.045 0.000 0.745 254 L CB -0.250 41.771 42.059 -0.062 0.000 0.894 254 L HN 0.092 nan 8.230 nan 0.000 0.432 255 R N -0.544 119.955 120.500 -0.000 0.000 2.081 255 R HA -0.212 4.130 4.340 0.003 0.000 0.235 255 R C 2.254 178.566 176.300 0.020 0.000 1.131 255 R CA 1.523 57.628 56.100 0.008 0.000 0.960 255 R CB -0.442 29.849 30.300 -0.016 0.000 0.856 255 R HN 0.394 nan 8.270 nan 0.000 0.436 256 E N 0.319 120.526 120.200 0.012 0.000 2.110 256 E HA -0.227 4.124 4.350 0.003 0.000 0.193 256 E C 1.746 178.359 176.600 0.023 0.000 0.988 256 E CA 1.630 58.030 56.400 -0.001 0.000 0.804 256 E CB -0.153 29.538 29.700 -0.015 0.000 0.745 256 E HN 0.454 nan 8.360 nan 0.000 0.458 257 H N -0.161 118.905 119.070 -0.007 0.000 2.293 257 H HA -0.055 4.503 4.556 0.003 0.000 0.300 257 H C 1.636 176.982 175.328 0.030 0.000 1.082 257 H CA 2.279 58.347 56.048 0.033 0.000 1.308 257 H CB -0.152 29.655 29.762 0.075 0.000 1.375 257 H HN 0.134 nan 8.280 nan 0.000 0.495 258 N N 0.193 118.982 118.700 0.148 0.000 2.223 258 N HA -0.128 4.614 4.740 0.003 0.000 0.185 258 N C 1.964 177.469 175.510 -0.010 0.000 1.016 258 N CA 0.974 54.077 53.050 0.088 0.000 0.863 258 N CB -0.325 38.231 38.487 0.114 0.000 0.983 258 N HN 0.405 nan 8.380 nan 0.000 0.429 259 R N 0.499 120.984 120.500 -0.025 0.000 2.090 259 R HA 0.068 4.410 4.340 0.003 0.000 0.228 259 R C 1.978 178.224 176.300 -0.089 0.000 1.110 259 R CA 0.651 56.722 56.100 -0.049 0.000 0.973 259 R CB -0.141 30.131 30.300 -0.047 0.000 0.869 259 R HN 0.181 nan 8.270 nan 0.000 0.440 260 L N 0.056 121.201 121.223 -0.131 0.000 2.056 260 L HA -0.092 4.250 4.340 0.003 0.000 0.207 260 L C 2.669 179.440 176.870 -0.166 0.000 1.078 260 L CA 1.235 55.966 54.840 -0.181 0.000 0.749 260 L CB -0.476 41.451 42.059 -0.220 0.000 0.901 260 L HN 0.268 nan 8.230 nan 0.000 0.433 261 A N -0.459 122.245 122.820 -0.193 0.000 1.902 261 A HA -0.205 4.116 4.320 0.003 0.000 0.217 261 A C 2.351 179.919 177.584 -0.027 0.000 1.181 261 A CA 2.357 54.328 52.037 -0.109 0.000 0.623 261 A CB -0.898 18.029 19.000 -0.122 0.000 0.818 261 A HN 0.391 nan 8.150 nan 0.000 0.443 262 T N -0.106 114.426 114.554 -0.036 0.000 2.674 262 T HA -0.143 4.209 4.350 0.003 0.000 0.265 262 T C 1.799 176.479 174.700 -0.034 0.000 1.039 262 T CA 1.591 63.679 62.100 -0.019 0.000 1.150 262 T CB -0.290 68.567 68.868 -0.019 0.000 0.864 262 T HN 0.623 nan 8.240 nan 0.000 0.427 263 E N 0.624 120.788 120.200 -0.060 0.000 2.110 263 E HA -0.060 4.292 4.350 0.003 0.000 0.193 263 E C 2.257 178.810 176.600 -0.079 0.000 0.988 263 E CA 0.779 57.135 56.400 -0.074 0.000 0.804 263 E CB -0.264 29.374 29.700 -0.104 0.000 0.745 263 E HN 0.422 nan 8.360 nan 0.000 0.458 264 L N 0.753 121.936 121.223 -0.065 0.000 2.093 264 L HA -0.184 4.158 4.340 0.003 0.000 0.208 264 L C 2.512 179.352 176.870 -0.050 0.000 1.085 264 L CA 0.945 55.761 54.840 -0.040 0.000 0.755 264 L CB -0.269 41.859 42.059 0.115 0.000 0.904 264 L HN 0.020 nan 8.230 nan 0.000 0.435 265 K N 0.161 120.565 120.400 0.008 0.000 2.147 265 K HA -0.117 4.205 4.320 0.003 0.000 0.205 265 K C 2.065 178.639 176.600 -0.043 0.000 1.049 265 K CA 1.683 57.979 56.287 0.016 0.000 0.936 265 K CB -0.158 32.366 32.500 0.040 0.000 0.722 265 K HN 0.085 nan 8.250 nan 0.000 0.446 266 S N 0.388 116.055 115.700 -0.056 0.000 2.371 266 S HA 0.013 4.485 4.470 0.003 0.000 0.224 266 S C 1.606 176.148 174.600 -0.096 0.000 1.029 266 S CA 0.855 59.018 58.200 -0.062 0.000 0.978 266 S CB -0.166 63.003 63.200 -0.051 0.000 0.833 266 S HN 0.212 nan 8.310 nan 0.000 0.466 267 L N 1.265 122.409 121.223 -0.133 0.000 2.109 267 L HA 0.073 4.414 4.340 0.003 0.000 0.207 267 L C -0.025 176.683 176.870 -0.271 0.000 1.086 267 L CA 1.155 55.892 54.840 -0.171 0.000 0.760 267 L CB -0.455 41.507 42.059 -0.162 0.000 0.910 267 L HN 0.295 nan 8.230 nan 0.000 0.437 268 N N -0.324 118.136 118.700 -0.402 0.000 2.746 268 N HA 0.195 4.937 4.740 0.003 0.000 0.250 268 N C -2.004 173.324 175.510 -0.303 0.000 1.146 268 N CA -1.102 51.596 53.050 -0.587 0.000 0.828 268 N CB 1.538 39.082 38.487 -1.572 0.000 1.158 268 N HN -0.055 nan 8.380 nan 0.000 0.519 269 P HA -0.054 nan 4.420 nan 0.000 0.218 269 P C 1.142 178.458 177.300 0.027 0.000 1.148 269 P CA 1.155 64.231 63.100 -0.040 0.000 0.822 269 P CB 0.493 32.172 31.700 -0.035 0.000 0.784 270 R N -2.566 117.957 120.500 0.040 0.000 2.200 270 R HA -0.019 4.323 4.340 0.003 0.000 0.208 270 R C 0.252 176.715 176.300 0.271 0.000 1.033 270 R CA 0.075 56.253 56.100 0.130 0.000 1.000 270 R CB -0.256 30.119 30.300 0.124 0.000 0.906 270 R HN 0.205 nan 8.270 nan 0.000 0.462 271 W N 3.599 124.919 121.300 0.033 0.000 2.417 271 W HA -0.048 4.614 4.660 0.004 0.000 0.332 271 W C 0.475 177.016 176.519 0.037 0.000 1.413 271 W CA -0.942 56.426 57.345 0.038 0.000 1.299 271 W CB -0.493 28.995 29.460 0.046 0.000 1.304 271 W HN 0.198 nan 8.180 nan 0.000 0.565 272 D N 0.525 121.039 120.400 0.191 0.000 2.414 272 D HA 0.256 4.898 4.640 0.003 0.000 0.251 272 D C 1.585 177.951 176.300 0.109 0.000 1.252 272 D CA -0.055 54.016 54.000 0.118 0.000 0.999 272 D CB -0.188 40.652 40.800 0.066 0.000 1.093 272 D HN 0.359 nan 8.370 nan 0.000 0.515 273 G N -0.745 108.106 108.800 0.085 0.000 2.476 273 G HA2 -0.373 3.589 3.960 0.003 0.000 0.218 273 G HA3 -0.373 3.589 3.960 0.003 0.000 0.218 273 G C 1.347 176.307 174.900 0.101 0.000 1.164 273 G CA 1.338 46.493 45.100 0.092 0.000 0.768 273 G HN 0.636 nan 8.290 nan 0.000 0.560 274 E N 0.510 120.742 120.200 0.053 0.000 2.058 274 E HA -0.157 4.195 4.350 0.003 0.000 0.194 274 E C 2.485 179.118 176.600 0.055 0.000 0.997 274 E CA 1.357 57.788 56.400 0.051 0.000 0.801 274 E CB -0.287 29.413 29.700 -0.001 0.000 0.746 274 E HN 0.298 nan 8.360 nan 0.000 0.450 275 R N -0.027 120.446 120.500 -0.044 0.000 2.081 275 R HA -0.008 4.334 4.340 0.003 0.000 0.235 275 R C 2.361 178.547 176.300 -0.189 0.000 1.131 275 R CA 1.529 57.489 56.100 -0.234 0.000 0.960 275 R CB -0.653 29.392 30.300 -0.424 0.000 0.856 275 R HN 0.332 nan 8.270 nan 0.000 0.436 276 L N -0.905 120.340 121.223 0.037 0.000 2.046 276 L HA -0.168 4.174 4.340 0.003 0.000 0.208 276 L C 2.240 179.168 176.870 0.096 0.000 1.077 276 L CA 1.627 56.554 54.840 0.144 0.000 0.747 276 L CB -0.687 41.492 42.059 0.200 0.000 0.896 276 L HN 0.251 nan 8.230 nan 0.000 0.432 277 Y N 0.564 120.893 120.300 0.050 0.000 2.145 277 Y HA -0.293 4.259 4.550 0.003 0.000 0.286 277 Y C 2.770 178.715 175.900 0.075 0.000 1.145 277 Y CA 1.588 59.778 58.100 0.149 0.000 1.148 277 Y CB -0.075 38.468 38.460 0.138 0.000 0.981 277 Y HN 0.138 nan 8.280 nan 0.000 0.507 278 Q N 0.395 120.171 119.800 -0.040 0.000 2.119 278 Q HA -0.161 4.181 4.340 0.003 0.000 0.201 278 Q C 2.071 177.935 176.000 -0.225 0.000 0.972 278 Q CA 1.530 57.204 55.803 -0.215 0.000 0.847 278 Q CB -0.268 28.405 28.738 -0.107 0.000 0.903 278 Q HN 0.626 nan 8.270 nan 0.000 0.433 279 E N 0.446 120.552 120.200 -0.156 0.000 2.107 279 E HA -0.058 4.294 4.350 0.003 0.000 0.191 279 E C 1.859 178.452 176.600 -0.012 0.000 0.982 279 E CA 0.951 57.327 56.400 -0.039 0.000 0.809 279 E CB -0.039 29.668 29.700 0.011 0.000 0.756 279 E HN 0.284 nan 8.360 nan 0.000 0.459 280 A N 1.553 124.301 122.820 -0.121 0.000 1.898 280 A HA -0.160 4.162 4.320 0.003 0.000 0.216 280 A C 2.202 179.732 177.584 -0.091 0.000 1.181 280 A CA 1.466 53.375 52.037 -0.212 0.000 0.620 280 A CB -0.447 18.193 19.000 -0.599 0.000 0.819 280 A HN 0.120 nan 8.150 nan 0.000 0.442 281 R N 0.033 120.418 120.500 -0.193 0.000 2.120 281 R HA -0.147 4.195 4.340 0.003 0.000 0.234 281 R C 2.156 178.289 176.300 -0.278 0.000 1.123 281 R CA 1.883 57.702 56.100 -0.468 0.000 0.975 281 R CB -0.236 29.310 30.300 -1.257 0.000 0.866 281 R HN 0.524 nan 8.270 nan 0.000 0.446 282 K N 0.377 120.681 120.400 -0.160 0.000 2.103 282 K HA -0.064 4.258 4.320 0.003 0.000 0.204 282 K C 1.963 178.688 176.600 0.208 0.000 1.052 282 K CA 1.233 57.517 56.287 -0.004 0.000 0.945 282 K CB -0.003 32.499 32.500 0.003 0.000 0.722 282 K HN 0.209 nan 8.250 nan 0.000 0.443 283 I N 0.478 121.154 120.570 0.177 0.000 2.202 283 I HA -0.234 3.938 4.170 0.003 0.000 0.242 283 I C 2.137 178.272 176.117 0.030 0.000 1.091 283 I CA 0.725 62.103 61.300 0.129 0.000 1.368 283 I CB -0.119 37.848 38.000 -0.055 0.000 1.058 283 I HN -0.036 nan 8.210 nan 0.000 0.410 284 V N 1.179 121.124 119.914 0.052 0.000 2.343 284 V HA -0.232 3.890 4.120 0.003 0.000 0.247 284 V C 2.607 178.746 176.094 0.074 0.000 1.051 284 V CA 2.217 64.566 62.300 0.082 0.000 1.036 284 V CB -1.437 30.523 31.823 0.229 0.000 0.654 284 V HN 0.586 nan 8.190 nan 0.000 0.451 285 G N -0.334 108.518 108.800 0.087 0.000 2.446 285 G HA2 -0.251 3.711 3.960 0.003 0.000 0.217 285 G HA3 -0.251 3.711 3.960 0.003 0.000 0.217 285 G C 1.768 176.677 174.900 0.014 0.000 1.168 285 G CA 1.101 46.246 45.100 0.074 0.000 0.771 285 G HN 0.621 nan 8.290 nan 0.000 0.551 286 A N 0.397 123.215 122.820 -0.003 0.000 1.933 286 A HA 0.054 4.376 4.320 0.003 0.000 0.218 286 A C 2.469 179.828 177.584 -0.375 0.000 1.175 286 A CA 1.777 53.693 52.037 -0.201 0.000 0.628 286 A CB -0.337 18.560 19.000 -0.173 0.000 0.814 286 A HN 0.402 nan 8.150 nan 0.000 0.444 287 M N -0.790 118.674 119.600 -0.226 0.000 2.117 287 M HA -0.134 4.347 4.480 0.003 0.000 0.262 287 M C 2.082 178.309 176.300 -0.120 0.000 1.065 287 M CA 1.423 56.600 55.300 -0.206 0.000 1.114 287 M CB -0.436 32.087 32.600 -0.128 0.000 1.361 287 M HN 0.250 nan 8.290 nan 0.000 0.408 288 V N 0.350 120.240 119.914 -0.041 0.000 2.407 288 V HA -0.281 3.841 4.120 0.003 0.000 0.248 288 V C 2.228 178.374 176.094 0.087 0.000 1.055 288 V CA 1.769 64.091 62.300 0.037 0.000 1.049 288 V CB -0.849 31.022 31.823 0.079 0.000 0.662 288 V HN 0.533 nan 8.190 nan 0.000 0.455 289 Q N -0.555 119.258 119.800 0.021 0.000 2.079 289 Q HA -0.122 4.220 4.340 0.003 0.000 0.200 289 Q C 2.311 178.368 176.000 0.096 0.000 0.974 289 Q CA 1.691 57.547 55.803 0.088 0.000 0.840 289 Q CB -0.187 28.381 28.738 -0.283 0.000 0.898 289 Q HN 0.575 nan 8.270 nan 0.000 0.430 290 I N 0.491 120.920 120.570 -0.234 0.000 2.163 290 I HA -0.282 3.889 4.170 0.003 0.000 0.240 290 I C 2.230 178.383 176.117 0.061 0.000 1.081 290 I CA 1.118 62.298 61.300 -0.200 0.000 1.353 290 I CB -0.246 37.437 38.000 -0.528 0.000 1.054 290 I HN 0.183 nan 8.210 nan 0.000 0.407 291 I N 0.338 120.940 120.570 0.053 0.000 2.163 291 I HA -0.300 3.872 4.170 0.003 0.000 0.243 291 I C 2.566 178.858 176.117 0.291 0.000 1.085 291 I CA 1.628 63.029 61.300 0.169 0.000 1.347 291 I CB -0.612 37.475 38.000 0.145 0.000 1.044 291 I HN 0.250 nan 8.210 nan 0.000 0.408 292 T N -0.298 114.405 114.554 0.248 0.000 2.674 292 T HA -0.210 4.142 4.350 0.003 0.000 0.265 292 T C 1.728 176.544 174.700 0.192 0.000 1.039 292 T CA 1.736 63.959 62.100 0.205 0.000 1.150 292 T CB -0.402 68.579 68.868 0.188 0.000 0.864 292 T HN 0.305 nan 8.240 nan 0.000 0.427 293 Y N 0.288 120.730 120.300 0.237 0.000 2.365 293 Y HA 0.200 4.752 4.550 0.003 0.000 0.293 293 Y C 2.726 178.759 175.900 0.221 0.000 1.119 293 Y CA 0.409 58.658 58.100 0.249 0.000 1.203 293 Y CB 0.081 38.798 38.460 0.428 0.000 1.026 293 Y HN -0.030 nan 8.280 nan 0.000 0.549 294 R N 0.133 120.851 120.500 0.363 0.000 2.100 294 R HA -0.085 4.257 4.340 0.003 0.000 0.220 294 R C 0.767 177.198 176.300 0.218 0.000 1.091 294 R CA 1.653 57.913 56.100 0.266 0.000 0.986 294 R CB 0.143 30.574 30.300 0.219 0.000 0.888 294 R HN 0.267 nan 8.270 nan 0.000 0.444 295 D N -1.174 119.388 120.400 0.270 0.000 2.615 295 D HA -0.072 4.570 4.640 0.003 0.000 0.259 295 D C 1.379 177.932 176.300 0.421 0.000 0.999 295 D CA 0.562 54.769 54.000 0.345 0.000 0.938 295 D CB -0.389 40.647 40.800 0.395 0.000 1.121 295 D HN 0.123 nan 8.370 nan 0.000 0.487 296 Y N 2.128 122.532 120.300 0.174 0.000 2.138 296 Y HA 0.021 4.573 4.550 0.003 0.000 0.286 296 Y C 2.259 178.055 175.900 -0.173 0.000 1.115 296 Y CA 1.207 59.177 58.100 -0.216 0.000 1.105 296 Y CB -0.560 37.653 38.460 -0.413 0.000 1.004 296 Y HN -0.214 nan 8.280 nan 0.000 0.494 297 L N 0.311 121.383 121.223 -0.251 0.000 2.081 297 L HA -0.192 4.150 4.340 0.003 0.000 0.212 297 L C -0.576 176.145 176.870 -0.249 0.000 1.080 297 L CA 1.500 56.106 54.840 -0.390 0.000 0.754 297 L CB -1.840 39.965 42.059 -0.424 0.000 0.893 297 L HN 0.249 nan 8.230 nan 0.000 0.433 298 P HA -0.167 nan 4.420 nan 0.000 0.218 298 P C 1.594 178.845 177.300 -0.083 0.000 1.148 298 P CA 1.162 64.234 63.100 -0.047 0.000 0.822 298 P CB 0.108 31.823 31.700 0.024 0.000 0.784 299 L N -2.029 119.118 121.223 -0.127 0.000 2.418 299 L HA -0.037 4.305 4.340 0.003 0.000 0.218 299 L C 2.140 178.884 176.870 -0.209 0.000 1.125 299 L CA 1.134 55.901 54.840 -0.122 0.000 0.835 299 L CB -0.943 41.082 42.059 -0.056 0.000 0.953 299 L HN -0.146 nan 8.230 nan 0.000 0.454 300 V N -1.047 118.655 119.914 -0.354 0.000 2.331 300 V HA -0.159 3.963 4.120 0.003 0.000 0.242 300 V C 2.113 178.052 176.094 -0.258 0.000 1.034 300 V CA 1.355 63.429 62.300 -0.377 0.000 1.027 300 V CB -0.260 31.245 31.823 -0.531 0.000 0.667 300 V HN 0.270 nan 8.190 nan 0.000 0.457 301 L N -0.161 120.946 121.223 -0.192 0.000 2.270 301 L HA 0.392 4.734 4.340 0.003 0.000 0.210 301 L C 1.187 178.028 176.870 -0.048 0.000 1.104 301 L CA 0.846 55.627 54.840 -0.099 0.000 0.804 301 L CB -0.682 41.359 42.059 -0.030 0.000 0.937 301 L HN 0.565 nan 8.230 nan 0.000 0.450 302 G N -0.357 108.413 108.800 -0.050 0.000 2.730 302 G HA2 -0.164 3.798 3.960 0.003 0.000 0.686 302 G HA3 -0.164 3.798 3.960 0.003 0.000 0.686 302 G C -2.346 172.556 174.900 0.003 0.000 1.343 302 G CA -0.544 44.544 45.100 -0.019 0.000 0.826 302 G HN -0.054 nan 8.290 nan 0.000 0.582 303 P HA -0.065 nan 4.420 nan 0.000 0.215 303 P C 2.108 179.419 177.300 0.018 0.000 1.153 303 P CA 2.496 65.607 63.100 0.017 0.000 0.853 303 P CB 0.016 31.725 31.700 0.014 0.000 0.788 304 T N -0.603 113.960 114.554 0.014 0.000 2.737 304 T HA -0.108 4.244 4.350 0.003 0.000 0.265 304 T C 1.926 176.630 174.700 0.007 0.000 1.038 304 T CA 1.672 63.774 62.100 0.004 0.000 1.144 304 T CB -1.003 67.867 68.868 0.003 0.000 0.866 304 T HN 0.038 nan 8.240 nan 0.000 0.434 305 A N 1.018 123.873 122.820 0.057 0.000 1.969 305 A HA 0.005 4.326 4.320 0.003 0.000 0.218 305 A C 2.220 179.912 177.584 0.180 0.000 1.169 305 A CA 1.516 53.650 52.037 0.163 0.000 0.635 305 A CB -0.623 18.520 19.000 0.238 0.000 0.810 305 A HN 0.387 nan 8.150 nan 0.000 0.445 306 M N 0.010 119.671 119.600 0.101 0.000 2.086 306 M HA -0.112 4.370 4.480 0.003 0.000 0.261 306 M C 2.057 178.403 176.300 0.077 0.000 1.067 306 M CA 1.712 57.069 55.300 0.094 0.000 1.116 306 M CB -0.441 32.194 32.600 0.058 0.000 1.348 306 M HN 0.376 nan 8.290 nan 0.000 0.407 307 R N -0.642 119.878 120.500 0.033 0.000 2.115 307 R HA -0.141 4.201 4.340 0.003 0.000 0.230 307 R C 2.353 178.626 176.300 -0.047 0.000 1.111 307 R CA 1.522 57.627 56.100 0.007 0.000 0.976 307 R CB -0.381 29.916 30.300 -0.005 0.000 0.870 307 R HN 0.447 nan 8.270 nan 0.000 0.445 308 K N -0.111 120.211 120.400 -0.130 0.000 2.062 308 K HA -0.137 4.185 4.320 0.003 0.000 0.205 308 K C 1.137 177.506 176.600 -0.385 0.000 1.051 308 K CA 1.365 57.457 56.287 -0.325 0.000 0.941 308 K CB 0.090 32.260 32.500 -0.551 0.000 0.719 308 K HN 0.130 nan 8.250 nan 0.000 0.440 309 Y N -0.182 120.139 120.300 0.035 0.000 2.497 309 Y HA 0.240 4.791 4.550 0.003 0.000 0.265 309 Y C 0.542 176.485 175.900 0.072 0.000 1.111 309 Y CA 0.159 58.289 58.100 0.050 0.000 1.288 309 Y CB 0.693 39.190 38.460 0.062 0.000 1.082 309 Y HN -0.092 nan 8.280 nan 0.000 0.536 310 L N 2.540 123.874 121.223 0.185 0.000 2.678 310 L HA 0.327 4.669 4.340 0.003 0.000 0.250 310 L C -2.443 174.502 176.870 0.124 0.000 1.455 310 L CA -1.662 53.284 54.840 0.176 0.000 0.823 310 L CB 0.695 42.887 42.059 0.220 0.000 1.107 310 L HN -0.126 nan 8.230 nan 0.000 0.514 311 P HA 0.029 nan 4.420 nan 0.000 0.271 311 P C -0.005 177.341 177.300 0.078 0.000 1.233 311 P CA -0.086 63.045 63.100 0.052 0.000 0.789 311 P CB 0.358 32.067 31.700 0.014 0.000 0.951 312 T N 1.227 115.823 114.554 0.071 0.000 2.891 312 T HA -0.125 4.227 4.350 0.003 0.000 0.296 312 T C 0.236 174.996 174.700 0.099 0.000 1.025 312 T CA 0.542 62.700 62.100 0.096 0.000 1.149 312 T CB -0.623 68.284 68.868 0.066 0.000 1.007 312 T HN 0.247 nan 8.240 nan 0.000 0.528 313 Y N 3.677 123.977 120.300 -0.001 0.000 2.610 313 Y HA 0.049 4.601 4.550 0.003 0.000 0.332 313 Y C 1.260 177.138 175.900 -0.036 0.000 1.201 313 Y CA 0.028 58.098 58.100 -0.051 0.000 1.465 313 Y CB 0.390 38.817 38.460 -0.055 0.000 1.283 313 Y HN 0.610 nan 8.280 nan 0.000 0.563 314 R N 2.296 122.397 120.500 -0.664 0.000 2.009 314 R HA 0.305 4.647 4.340 0.003 0.000 0.206 314 R C -0.239 175.557 176.300 -0.841 0.000 1.356 314 R CA 0.759 56.537 56.100 -0.536 0.000 1.088 314 R CB -0.106 30.002 30.300 -0.321 0.000 0.959 314 R HN 0.716 nan 8.270 nan 0.000 0.469 315 S N -1.438 113.711 115.700 -0.919 0.000 2.636 315 S HA 0.150 4.622 4.470 0.003 0.000 0.268 315 S C -1.423 173.019 174.600 -0.263 0.000 1.159 315 S CA -0.975 56.868 58.200 -0.596 0.000 0.815 315 S CB 0.593 63.670 63.200 -0.205 0.000 1.130 315 S HN 0.238 nan 8.310 nan 0.000 0.471 316 Y N 2.798 123.072 120.300 -0.043 0.000 2.721 316 Y HA 0.404 4.955 4.550 0.002 0.000 0.329 316 Y C 0.045 175.924 175.900 -0.035 0.000 1.211 316 Y CA -0.002 58.117 58.100 0.031 0.000 1.512 316 Y CB 0.222 38.709 38.460 0.045 0.000 1.249 316 Y HN 0.799 nan 8.280 nan 0.000 0.549 317 N N 5.575 123.989 118.700 -0.477 0.000 2.518 317 N HA 0.070 4.812 4.740 0.003 0.000 0.254 317 N C -0.000 175.080 175.510 -0.716 0.000 0.979 317 N CA -0.476 52.270 53.050 -0.506 0.000 0.930 317 N CB 0.568 38.917 38.487 -0.231 0.000 1.152 317 N HN 0.816 nan 8.380 nan 0.000 0.505 318 D N 1.425 121.325 120.400 -0.834 0.000 2.378 318 D HA -0.014 4.628 4.640 0.003 0.000 0.227 318 D C -0.038 176.156 176.300 -0.176 0.000 1.012 318 D CA 0.405 54.094 54.000 -0.519 0.000 0.905 318 D CB 0.205 40.828 40.800 -0.295 0.000 0.895 318 D HN 0.212 nan 8.370 nan 0.000 0.532 319 S N -0.533 115.068 115.700 -0.165 0.000 2.556 319 S HA 0.138 4.610 4.470 0.003 0.000 0.216 319 S C 0.538 175.114 174.600 -0.040 0.000 0.970 319 S CA -0.468 57.687 58.200 -0.074 0.000 0.912 319 S CB 0.795 63.952 63.200 -0.072 0.000 0.790 319 S HN 0.123 nan 8.310 nan 0.000 0.504 320 V N 3.484 123.372 119.914 -0.042 0.000 2.389 320 V HA 0.184 4.306 4.120 0.003 0.000 0.264 320 V C 0.027 176.152 176.094 0.050 0.000 1.049 320 V CA -0.876 61.427 62.300 0.006 0.000 0.932 320 V CB 0.881 32.710 31.823 0.010 0.000 1.011 320 V HN 0.205 nan 8.190 nan 0.000 0.475 321 D N 8.631 129.055 120.400 0.040 0.000 2.382 321 D HA 0.106 4.748 4.640 0.003 0.000 0.259 321 D C -1.271 175.043 176.300 0.022 0.000 1.224 321 D CA -1.628 52.398 54.000 0.042 0.000 0.894 321 D CB 1.632 42.449 40.800 0.028 0.000 1.127 321 D HN 0.321 nan 8.370 nan 0.000 0.487 322 P HA 0.081 nan 4.420 nan 0.000 0.262 322 P C 0.109 177.273 177.300 -0.226 0.000 1.304 322 P CA -0.142 62.919 63.100 -0.065 0.000 0.859 322 P CB 0.431 32.169 31.700 0.063 0.000 1.310 323 R N 0.375 120.785 120.500 -0.149 0.000 2.694 323 R HA 0.220 4.562 4.340 0.003 0.000 0.268 323 R C 0.672 176.857 176.300 -0.193 0.000 1.061 323 R CA -0.582 55.419 56.100 -0.165 0.000 1.133 323 R CB 0.398 30.651 30.300 -0.078 0.000 1.020 323 R HN 0.029 nan 8.270 nan 0.000 0.475 324 I N 2.272 122.723 120.570 -0.198 0.000 2.556 324 I HA 0.032 4.204 4.170 0.003 0.000 0.284 324 I C 0.857 176.919 176.117 -0.092 0.000 1.114 324 I CA 0.055 61.230 61.300 -0.208 0.000 1.418 324 I CB 0.466 38.388 38.000 -0.131 0.000 1.394 324 I HN 0.666 nan 8.210 nan 0.000 0.552 325 A N 6.005 128.776 122.820 -0.082 0.000 2.388 325 A HA 0.137 4.459 4.320 0.003 0.000 0.257 325 A C 1.385 179.000 177.584 0.051 0.000 1.095 325 A CA -0.379 51.654 52.037 -0.006 0.000 0.791 325 A CB 0.143 19.132 19.000 -0.018 0.000 1.029 325 A HN 0.809 nan 8.150 nan 0.000 0.489 326 N N 1.507 120.248 118.700 0.067 0.000 2.094 326 N HA -0.166 4.575 4.740 0.003 0.000 0.191 326 N C 1.662 177.228 175.510 0.093 0.000 1.023 326 N CA 1.882 55.005 53.050 0.120 0.000 0.857 326 N CB -0.179 38.392 38.487 0.141 0.000 1.013 326 N HN 0.498 nan 8.380 nan 0.000 0.426 327 V N 0.610 120.504 119.914 -0.034 0.000 2.392 327 V HA -0.208 3.914 4.120 0.003 0.000 0.249 327 V C 2.097 178.091 176.094 -0.166 0.000 1.059 327 V CA 1.677 63.818 62.300 -0.266 0.000 1.051 327 V CB -0.780 30.463 31.823 -0.967 0.000 0.658 327 V HN 0.318 nan 8.190 nan 0.000 0.455 328 F N 1.796 121.629 119.950 -0.195 0.000 2.161 328 F HA -0.220 4.309 4.527 0.004 0.000 0.300 328 F C 2.632 178.426 175.800 -0.010 0.000 1.089 328 F CA 2.321 60.252 58.000 -0.115 0.000 1.282 328 F CB -0.652 38.257 39.000 -0.152 0.000 1.010 328 F HN 0.406 nan 8.300 nan 0.000 0.485 329 T N -2.284 112.328 114.554 0.097 0.000 2.897 329 T HA -0.227 4.125 4.350 0.003 0.000 0.271 329 T C 1.897 176.566 174.700 -0.051 0.000 1.084 329 T CA 1.700 63.831 62.100 0.053 0.000 1.123 329 T CB -0.637 68.312 68.868 0.134 0.000 0.865 329 T HN 0.489 nan 8.240 nan 0.000 0.496 330 N N 0.459 119.113 118.700 -0.077 0.000 2.482 330 N HA 0.198 4.940 4.740 0.003 0.000 0.179 330 N C 2.257 177.766 175.510 -0.002 0.000 1.039 330 N CA 0.762 53.780 53.050 -0.054 0.000 0.884 330 N CB -0.010 38.453 38.487 -0.040 0.000 1.113 330 N HN 0.482 nan 8.380 nan 0.000 0.440 331 A N 0.746 123.508 122.820 -0.095 0.000 1.902 331 A HA -0.131 4.191 4.320 0.003 0.000 0.217 331 A C 1.753 179.325 177.584 -0.019 0.000 1.181 331 A CA 0.892 52.884 52.037 -0.074 0.000 0.623 331 A CB -0.957 17.949 19.000 -0.158 0.000 0.818 331 A HN 0.372 nan 8.150 nan 0.000 0.443 332 F N 0.866 120.558 119.950 -0.429 0.000 2.546 332 F HA -0.007 4.522 4.527 0.004 0.000 0.298 332 F C 1.949 177.678 175.800 -0.118 0.000 1.120 332 F CA 0.570 58.377 58.000 -0.320 0.000 1.456 332 F CB -0.201 38.258 39.000 -0.902 0.000 1.088 332 F HN 0.159 nan 8.300 nan 0.000 0.572 333 R N -0.604 119.784 120.500 -0.188 0.000 2.346 333 R HA -0.164 4.178 4.340 0.003 0.000 0.199 333 R C 1.760 177.918 176.300 -0.237 0.000 1.015 333 R CA 0.743 56.555 56.100 -0.481 0.000 1.058 333 R CB -0.836 29.190 30.300 -0.457 0.000 0.921 333 R HN 0.583 nan 8.270 nan 0.000 0.475 334 Y N -1.054 119.161 120.300 -0.140 0.000 2.315 334 Y HA -0.054 4.498 4.550 0.003 0.000 0.288 334 Y C 1.998 177.837 175.900 -0.101 0.000 1.154 334 Y CA 0.979 59.012 58.100 -0.113 0.000 1.229 334 Y CB -0.871 37.467 38.460 -0.204 0.000 0.980 334 Y HN -0.076 nan 8.280 nan 0.000 0.540 335 G N -0.160 107.756 108.800 -1.474 0.000 2.470 335 G HA2 -0.263 3.699 3.960 0.003 0.000 0.220 335 G HA3 -0.263 3.699 3.960 0.003 0.000 0.220 335 G C 1.134 175.825 174.900 -0.348 0.000 1.121 335 G CA 0.974 45.396 45.100 -1.130 0.000 0.766 335 G HN 0.729 nan 8.290 nan 0.000 0.553 336 H N 0.140 119.094 119.070 -0.193 0.000 2.489 336 H HA -0.090 4.468 4.556 0.003 0.000 0.295 336 H C 2.806 178.153 175.328 0.032 0.000 1.082 336 H CA 1.203 57.227 56.048 -0.040 0.000 1.295 336 H CB 0.183 29.954 29.762 0.015 0.000 1.380 336 H HN 0.512 nan 8.280 nan 0.000 0.548 337 T N -1.092 113.554 114.554 0.152 0.000 3.085 337 T HA 0.003 4.355 4.350 0.003 0.000 0.263 337 T C 1.602 176.330 174.700 0.047 0.000 1.127 337 T CA 0.381 62.546 62.100 0.109 0.000 1.103 337 T CB -0.159 68.746 68.868 0.061 0.000 0.921 337 T HN 0.276 nan 8.240 nan 0.000 0.510 338 L N -0.020 121.202 121.223 -0.002 0.000 2.585 338 L HA 0.450 4.792 4.340 0.003 0.000 0.226 338 L C 0.770 177.666 176.870 0.044 0.000 1.113 338 L CA -0.208 54.638 54.840 0.010 0.000 0.876 338 L CB -0.196 41.841 42.059 -0.036 0.000 1.072 338 L HN 0.229 nan 8.230 nan 0.000 0.468 339 I N 1.250 121.850 120.570 0.051 0.000 2.587 339 I HA -0.023 4.149 4.170 0.003 0.000 0.284 339 I C 0.521 176.686 176.117 0.079 0.000 1.134 339 I CA 0.232 61.571 61.300 0.066 0.000 1.410 339 I CB 0.352 38.383 38.000 0.052 0.000 1.392 339 I HN 0.210 nan 8.210 nan 0.000 0.545 340 Q N 8.707 128.580 119.800 0.123 0.000 2.306 340 Q HA 0.203 4.545 4.340 0.003 0.000 0.241 340 Q C -1.471 174.568 176.000 0.066 0.000 0.948 340 Q CA -1.528 54.382 55.803 0.179 0.000 0.886 340 Q CB 1.165 30.138 28.738 0.391 0.000 1.227 340 Q HN 0.430 nan 8.270 nan 0.000 0.457 341 P HA -0.025 nan 4.420 nan 0.000 0.237 341 P C -0.461 176.353 177.300 -0.810 0.000 1.178 341 P CA 0.961 63.809 63.100 -0.418 0.000 0.766 341 P CB 0.277 31.665 31.700 -0.521 0.000 0.876 342 F N -0.961 118.869 119.950 -0.199 0.000 2.603 342 F HA 0.500 5.029 4.527 0.003 0.000 0.317 342 F C 0.582 176.073 175.800 -0.515 0.000 1.066 342 F CA -1.485 56.215 58.000 -0.501 0.000 0.941 342 F CB 1.432 39.856 39.000 -0.960 0.000 1.291 342 F HN -0.368 nan 8.300 nan 0.000 0.472 343 M N 2.763 122.202 119.600 -0.267 0.000 2.080 343 M HA 0.499 4.981 4.480 0.003 0.000 0.350 343 M C -1.906 174.241 176.300 -0.256 0.000 1.173 343 M CA -0.326 54.871 55.300 -0.173 0.000 1.052 343 M CB 0.348 32.862 32.600 -0.143 0.000 1.577 343 M HN 0.458 nan 8.290 nan 0.000 0.455 344 F N 4.480 124.443 119.950 0.021 0.000 2.410 344 F HA 0.535 5.063 4.527 0.003 0.000 0.349 344 F C 0.073 175.845 175.800 -0.047 0.000 1.117 344 F CA -0.511 57.482 58.000 -0.012 0.000 1.104 344 F CB 0.955 39.957 39.000 0.003 0.000 1.122 344 F HN 0.472 nan 8.300 nan 0.000 0.483 345 R N 4.149 124.692 120.500 0.072 0.000 2.534 345 R HA 0.742 5.083 4.340 0.003 0.000 0.301 345 R C -1.388 174.883 176.300 -0.048 0.000 0.961 345 R CA -0.813 55.279 56.100 -0.014 0.000 0.871 345 R CB 2.015 32.281 30.300 -0.058 0.000 1.170 345 R HN 0.617 nan 8.270 nan 0.000 0.446 346 L N 2.209 123.361 121.223 -0.119 0.000 2.362 346 L HA 0.416 4.758 4.340 0.003 0.000 0.271 346 L C -0.146 176.569 176.870 -0.259 0.000 1.002 346 L CA -1.223 53.501 54.840 -0.194 0.000 0.818 346 L CB 1.912 43.805 42.059 -0.277 0.000 1.298 346 L HN 0.653 nan 8.230 nan 0.000 0.420 347 D N 0.318 120.587 120.400 -0.219 0.000 2.414 347 D HA -0.006 4.636 4.640 0.003 0.000 0.259 347 D C 0.867 177.004 176.300 -0.273 0.000 1.269 347 D CA -0.438 53.445 54.000 -0.196 0.000 1.028 347 D CB 0.239 40.966 40.800 -0.121 0.000 1.093 347 D HN 0.585 nan 8.370 nan 0.000 0.545 348 N N -0.426 118.165 118.700 -0.181 0.000 2.348 348 N HA -0.258 4.484 4.740 0.003 0.000 0.185 348 N C 0.990 176.436 175.510 -0.108 0.000 1.019 348 N CA 1.206 54.164 53.050 -0.154 0.000 0.880 348 N CB -0.583 37.863 38.487 -0.069 0.000 0.965 348 N HN 0.660 nan 8.380 nan 0.000 0.437 349 R N -1.990 118.450 120.500 -0.100 0.000 2.552 349 R HA 0.169 4.511 4.340 0.003 0.000 0.314 349 R C -0.598 175.610 176.300 -0.154 0.000 1.041 349 R CA -0.682 55.397 56.100 -0.036 0.000 1.076 349 R CB -0.846 29.466 30.300 0.019 0.000 1.290 349 R HN -0.051 nan 8.270 nan 0.000 0.563 350 Y N 0.108 120.120 120.300 -0.480 0.000 3.929 350 Y HA -0.264 4.288 4.550 0.003 0.000 0.225 350 Y C -0.359 175.333 175.900 -0.347 0.000 1.200 350 Y CA 0.774 58.515 58.100 -0.599 0.000 1.791 350 Y CB -1.546 36.092 38.460 -1.369 0.000 1.561 350 Y HN 0.425 nan 8.280 nan 0.000 0.657 351 Q N -0.114 119.601 119.800 -0.141 0.000 2.257 351 Q HA 0.448 4.789 4.340 0.003 0.000 0.262 351 Q C -2.254 173.699 176.000 -0.078 0.000 0.997 351 Q CA -2.457 53.302 55.803 -0.074 0.000 0.873 351 Q CB 1.000 29.712 28.738 -0.043 0.000 1.312 351 Q HN -0.079 nan 8.270 nan 0.000 0.450 352 P HA -0.050 nan 4.420 nan 0.000 0.256 352 P C -0.394 176.876 177.300 -0.050 0.000 1.173 352 P CA 0.659 63.736 63.100 -0.037 0.000 0.768 352 P CB 0.167 31.854 31.700 -0.023 0.000 0.758 353 M N 4.163 123.726 119.600 -0.061 0.000 2.143 353 M HA 0.068 4.550 4.480 0.003 0.000 0.348 353 M C 0.453 176.724 176.300 -0.049 0.000 1.375 353 M CA -0.078 55.185 55.300 -0.063 0.000 1.124 353 M CB 0.284 32.837 32.600 -0.078 0.000 1.669 353 M HN 0.246 nan 8.290 nan 0.000 0.469 354 E N 5.894 126.071 120.200 -0.039 0.000 2.374 354 E HA 0.232 4.583 4.350 0.003 0.000 0.260 354 E C -1.678 174.909 176.600 -0.023 0.000 1.101 354 E CA -1.281 55.101 56.400 -0.029 0.000 0.907 354 E CB 0.295 29.981 29.700 -0.023 0.000 1.014 354 E HN 0.552 nan 8.360 nan 0.000 0.427 355 P HA 0.178 nan 4.420 nan 0.000 0.262 355 P C -0.502 176.786 177.300 -0.019 0.000 1.304 355 P CA 0.138 63.230 63.100 -0.013 0.000 0.859 355 P CB 0.587 32.286 31.700 -0.002 0.000 1.310 356 N N 1.510 120.193 118.700 -0.028 0.000 2.791 356 N HA 0.145 4.887 4.740 0.003 0.000 0.265 356 N C -2.026 173.445 175.510 -0.066 0.000 1.580 356 N CA -0.946 52.080 53.050 -0.040 0.000 0.809 356 N CB 1.567 40.042 38.487 -0.020 0.000 1.178 356 N HN 0.198 nan 8.380 nan 0.000 0.499 357 P HA 0.013 nan 4.420 nan 0.000 0.231 357 P C -0.058 177.169 177.300 -0.123 0.000 1.168 357 P CA 0.553 63.609 63.100 -0.073 0.000 0.779 357 P CB 0.816 32.485 31.700 -0.051 0.000 0.844 358 R N 0.116 120.497 120.500 -0.199 0.000 2.629 358 R HA 0.358 4.700 4.340 0.003 0.000 0.275 358 R C -1.009 175.182 176.300 -0.181 0.000 1.719 358 R CA -0.418 55.451 56.100 -0.385 0.000 1.472 358 R CB 1.489 31.397 30.300 -0.653 0.000 1.237 358 R HN -0.130 nan 8.270 nan 0.000 0.589 359 V N 3.347 123.201 119.914 -0.099 0.000 2.488 359 V HA 0.216 4.338 4.120 0.003 0.000 0.277 359 V C -1.975 174.151 176.094 0.053 0.000 1.046 359 V CA -2.065 60.227 62.300 -0.014 0.000 0.986 359 V CB 1.115 32.881 31.823 -0.094 0.000 0.989 359 V HN 0.396 nan 8.190 nan 0.000 0.475 360 P HA 0.038 nan 4.420 nan 0.000 0.264 360 P C 0.718 177.840 177.300 -0.297 0.000 1.193 360 P CA -0.114 62.877 63.100 -0.182 0.000 0.763 360 P CB 0.590 32.230 31.700 -0.099 0.000 0.810 361 L N 4.142 125.102 121.223 -0.438 0.000 2.129 361 L HA -0.248 4.094 4.340 0.003 0.000 0.212 361 L C 2.073 178.380 176.870 -0.938 0.000 1.087 361 L CA 2.286 56.746 54.840 -0.633 0.000 0.757 361 L CB -1.204 40.544 42.059 -0.517 0.000 0.896 361 L HN 0.383 nan 8.230 nan 0.000 0.434 362 S N -1.717 113.738 115.700 -0.409 0.000 2.537 362 S HA -0.154 4.318 4.470 0.003 0.000 0.240 362 S C 1.805 176.387 174.600 -0.031 0.000 0.981 362 S CA 0.771 58.933 58.200 -0.064 0.000 0.948 362 S CB -0.385 62.865 63.200 0.082 0.000 0.759 362 S HN 0.454 nan 8.310 nan 0.000 0.531 363 R N 0.296 120.710 120.500 -0.143 0.000 2.543 363 R HA 0.298 4.639 4.340 0.003 0.000 0.323 363 R C 1.228 177.492 176.300 -0.059 0.000 1.002 363 R CA 0.428 56.519 56.100 -0.013 0.000 1.106 363 R CB 1.030 31.351 30.300 0.033 0.000 1.280 363 R HN 0.476 nan 8.270 nan 0.000 0.549 364 V N -3.304 116.453 119.914 -0.260 0.000 3.612 364 V HA 0.383 4.505 4.120 0.003 0.000 0.268 364 V C 0.392 176.389 176.094 -0.163 0.000 1.365 364 V CA -0.157 61.992 62.300 -0.252 0.000 1.044 364 V CB -0.182 31.447 31.823 -0.323 0.000 0.820 364 V HN -0.080 nan 8.190 nan 0.000 0.444 365 F N 2.133 122.099 119.950 0.026 0.000 2.571 365 F HA 0.411 4.940 4.527 0.003 0.000 0.384 365 F C 0.865 176.672 175.800 0.012 0.000 1.058 365 F CA 0.285 58.257 58.000 -0.046 0.000 1.200 365 F CB -0.313 38.807 39.000 0.200 0.000 1.077 365 F HN 0.122 nan 8.300 nan 0.000 0.558 366 F N 0.678 120.724 119.950 0.160 0.000 3.006 366 F HA -0.293 4.235 4.527 0.003 0.000 0.289 366 F C 1.090 176.942 175.800 0.085 0.000 0.772 366 F CA 0.212 58.248 58.000 0.060 0.000 1.162 366 F CB -1.903 37.076 39.000 -0.035 0.000 1.382 366 F HN 0.516 nan 8.300 nan 0.000 0.406 367 A N 0.461 123.377 122.820 0.160 0.000 3.091 367 A HA 0.487 4.809 4.320 0.003 0.000 0.264 367 A C 1.514 179.052 177.584 -0.077 0.000 1.673 367 A CA 0.359 52.436 52.037 0.067 0.000 1.362 367 A CB -0.492 18.422 19.000 -0.143 0.000 1.137 367 A HN 0.523 nan 8.150 nan 0.000 0.617 368 S N 0.984 116.755 115.700 0.118 0.000 2.419 368 S HA -0.193 4.279 4.470 0.003 0.000 0.233 368 S C 1.739 176.412 174.600 0.123 0.000 1.016 368 S CA 1.019 59.321 58.200 0.171 0.000 0.974 368 S CB -0.734 62.488 63.200 0.037 0.000 0.786 368 S HN 0.997 nan 8.310 nan 0.000 0.492 369 W N 2.467 123.770 121.300 0.004 0.000 2.364 369 W HA -0.020 4.642 4.660 0.003 0.000 0.281 369 W C 1.631 178.143 176.519 -0.012 0.000 1.219 369 W CA 0.697 58.019 57.345 -0.038 0.000 1.220 369 W CB -0.802 28.623 29.460 -0.059 0.000 1.127 369 W HN 0.303 nan 8.180 nan 0.000 0.556 370 R N 0.782 120.795 120.500 -0.812 0.000 2.115 370 R HA -0.058 4.284 4.340 0.003 0.000 0.226 370 R C 2.380 178.500 176.300 -0.300 0.000 1.100 370 R CA 1.496 57.118 56.100 -0.797 0.000 0.980 370 R CB -0.479 29.267 30.300 -0.923 0.000 0.875 370 R HN 0.113 nan 8.270 nan 0.000 0.445 371 V N 0.395 120.226 119.914 -0.139 0.000 2.323 371 V HA -0.184 3.938 4.120 0.003 0.000 0.244 371 V C 2.301 178.390 176.094 -0.009 0.000 1.041 371 V CA 1.482 63.758 62.300 -0.040 0.000 1.025 371 V CB -0.211 31.644 31.823 0.052 0.000 0.656 371 V HN 0.082 nan 8.190 nan 0.000 0.451 372 V N -0.281 119.654 119.914 0.034 0.000 2.307 372 V HA -0.158 3.964 4.120 0.003 0.000 0.245 372 V C 1.976 178.028 176.094 -0.070 0.000 1.045 372 V CA 1.890 64.154 62.300 -0.060 0.000 1.024 372 V CB -0.432 31.259 31.823 -0.219 0.000 0.651 372 V HN 0.443 nan 8.190 nan 0.000 0.449 373 L N -0.998 120.222 121.223 -0.005 0.000 2.664 373 L HA 0.256 4.598 4.340 0.003 0.000 0.233 373 L C 1.242 178.145 176.870 0.055 0.000 1.113 373 L CA 0.366 55.242 54.840 0.060 0.000 0.896 373 L CB 0.133 42.297 42.059 0.175 0.000 1.163 373 L HN 0.275 nan 8.230 nan 0.000 0.497 374 E N 0.424 120.611 120.200 -0.021 0.000 2.736 374 E HA 0.293 4.645 4.350 0.003 0.000 0.208 374 E C 0.761 177.326 176.600 -0.059 0.000 0.996 374 E CA 0.292 56.664 56.400 -0.047 0.000 1.104 374 E CB 0.890 30.508 29.700 -0.137 0.000 1.111 374 E HN 0.350 nan 8.360 nan 0.000 0.455 375 G N 0.538 109.316 108.800 -0.037 0.000 2.175 375 G HA2 -0.134 3.828 3.960 0.003 0.000 0.182 375 G HA3 -0.134 3.828 3.960 0.003 0.000 0.182 375 G C 0.639 175.511 174.900 -0.047 0.000 1.003 375 G CA -0.228 44.848 45.100 -0.039 0.000 0.666 375 G HN 0.740 nan 8.290 nan 0.000 0.506 376 G N -0.226 108.546 108.800 -0.047 0.000 2.645 376 G HA2 -0.044 3.918 3.960 0.003 0.000 0.239 376 G HA3 -0.044 3.918 3.960 0.003 0.000 0.239 376 G C 1.072 175.930 174.900 -0.069 0.000 1.331 376 G CA 0.756 45.826 45.100 -0.051 0.000 0.890 376 G HN 1.728 nan 8.290 nan 0.000 0.572 377 I N -2.677 117.851 120.570 -0.071 0.000 3.427 377 I HA 0.228 4.400 4.170 0.003 0.000 0.288 377 I C 1.641 177.718 176.117 -0.067 0.000 1.249 377 I CA 1.475 62.731 61.300 -0.073 0.000 1.421 377 I CB -0.206 37.748 38.000 -0.077 0.000 1.086 377 I HN 0.294 nan 8.210 nan 0.000 0.448 378 D N 2.938 123.297 120.400 -0.069 0.000 2.092 378 D HA -0.104 4.538 4.640 0.003 0.000 0.193 378 D C -0.341 175.892 176.300 -0.113 0.000 0.994 378 D CA 1.713 55.664 54.000 -0.081 0.000 0.828 378 D CB -1.697 39.054 40.800 -0.081 0.000 0.963 378 D HN 0.334 nan 8.370 nan 0.000 0.450 379 P HA -0.065 nan 4.420 nan 0.000 0.216 379 P C 1.598 178.838 177.300 -0.100 0.000 1.150 379 P CA 0.859 63.880 63.100 -0.131 0.000 0.837 379 P CB 0.039 31.676 31.700 -0.106 0.000 0.786 380 I N -1.566 118.961 120.570 -0.072 0.000 2.202 380 I HA -0.205 3.967 4.170 0.003 0.000 0.242 380 I C 2.276 178.385 176.117 -0.014 0.000 1.091 380 I CA 1.298 62.575 61.300 -0.037 0.000 1.368 380 I CB -0.679 37.294 38.000 -0.045 0.000 1.058 380 I HN -0.119 nan 8.210 nan 0.000 0.410 381 L N 0.189 121.396 121.223 -0.026 0.000 2.083 381 L HA -0.169 4.172 4.340 0.003 0.000 0.209 381 L C 2.781 179.665 176.870 0.024 0.000 1.083 381 L CA 1.320 56.162 54.840 0.003 0.000 0.752 381 L CB -0.525 41.531 42.059 -0.005 0.000 0.899 381 L HN 0.159 nan 8.230 nan 0.000 0.433 382 R N -0.225 120.238 120.500 -0.061 0.000 2.096 382 R HA -0.108 4.234 4.340 0.003 0.000 0.235 382 R C 2.368 178.663 176.300 -0.008 0.000 1.127 382 R CA 1.229 57.247 56.100 -0.135 0.000 0.968 382 R CB -0.677 29.257 30.300 -0.610 0.000 0.861 382 R HN 0.437 nan 8.270 nan 0.000 0.440 383 G N 1.254 110.045 108.800 -0.016 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 1.452 176.411 174.900 0.098 0.000 1.158 383 G CA 0.448 45.586 45.100 0.063 0.000 0.771 383 G HN 0.130 nan 8.290 nan 0.000 0.545 384 L N -0.290 120.997 121.223 0.106 0.000 2.079 384 L HA -0.074 4.268 4.340 0.003 0.000 0.210 384 L C 3.090 180.045 176.870 0.142 0.000 1.081 384 L CA 1.118 56.029 54.840 0.118 0.000 0.752 384 L CB -0.311 41.811 42.059 0.106 0.000 0.896 384 L HN 0.252 nan 8.230 nan 0.000 0.433 385 M N -1.049 118.670 119.600 0.197 0.000 2.200 385 M HA -0.072 4.410 4.480 0.003 0.000 0.265 385 M C 1.892 178.441 176.300 0.416 0.000 1.066 385 M CA 1.575 57.045 55.300 0.283 0.000 1.127 385 M CB -0.193 32.649 32.600 0.404 0.000 1.379 385 M HN 0.255 nan 8.290 nan 0.000 0.420 386 A N -0.517 122.535 122.820 0.386 0.000 2.465 386 A HA 0.228 4.550 4.320 0.003 0.000 0.255 386 A C 0.305 177.941 177.584 0.087 0.000 1.274 386 A CA -0.026 52.192 52.037 0.302 0.000 0.920 386 A CB -0.046 19.076 19.000 0.204 0.000 1.033 386 A HN 0.248 nan 8.150 nan 0.000 0.516 387 T N 2.100 116.659 114.554 0.009 0.000 2.829 387 T HA 0.528 4.880 4.350 0.003 0.000 0.280 387 T C -2.949 171.693 174.700 -0.097 0.000 0.999 387 T CA -1.116 60.876 62.100 -0.180 0.000 0.983 387 T CB 1.779 70.365 68.868 -0.471 0.000 0.968 387 T HN 0.002 nan 8.240 nan 0.000 0.446 388 P HA 0.400 nan 4.420 nan 0.000 0.271 388 P C -0.615 176.677 177.300 -0.013 0.000 1.218 388 P CA -0.431 62.654 63.100 -0.025 0.000 0.780 388 P CB 0.386 32.074 31.700 -0.019 0.000 0.901 389 A N 2.623 125.466 122.820 0.038 0.000 2.327 389 A HA 0.205 4.527 4.320 0.003 0.000 0.255 389 A C 0.371 177.988 177.584 0.055 0.000 1.099 389 A CA -0.259 51.813 52.037 0.058 0.000 0.801 389 A CB -0.043 19.001 19.000 0.074 0.000 1.062 389 A HN 0.549 nan 8.150 nan 0.000 0.496 390 K N 0.288 120.730 120.400 0.069 0.000 2.249 390 K HA 0.370 4.692 4.320 0.003 0.000 0.280 390 K C -0.865 175.768 176.600 0.054 0.000 1.033 390 K CA -0.467 55.860 56.287 0.067 0.000 0.946 390 K CB 0.447 32.992 32.500 0.076 0.000 1.005 390 K HN 0.505 nan 8.250 nan 0.000 0.469 391 L N 3.921 125.173 121.223 0.048 0.000 2.326 391 L HA 0.221 4.563 4.340 0.003 0.000 0.278 391 L C -0.446 176.447 176.870 0.038 0.000 1.092 391 L CA -0.070 54.795 54.840 0.041 0.000 0.810 391 L CB 0.871 42.951 42.059 0.034 0.000 1.153 391 L HN 0.684 nan 8.230 nan 0.000 0.439 392 N N 4.679 123.400 118.700 0.034 0.000 2.411 392 N HA 0.266 5.008 4.740 0.003 0.000 0.259 392 N C -0.925 174.591 175.510 0.011 0.000 1.103 392 N CA 0.109 53.173 53.050 0.023 0.000 0.954 392 N CB 0.325 38.823 38.487 0.019 0.000 1.085 392 N HN 0.572 nan 8.380 nan 0.000 0.485 393 R N 2.411 122.917 120.500 0.010 0.000 2.832 393 R HA 0.217 4.559 4.340 0.003 0.000 0.271 393 R C 0.758 177.055 176.300 -0.005 0.000 0.996 393 R CA -0.679 55.424 56.100 0.004 0.000 0.977 393 R CB 1.316 31.623 30.300 0.012 0.000 1.168 393 R HN 0.615 nan 8.270 nan 0.000 0.482 394 Q N 0.786 120.580 119.800 -0.010 0.000 2.364 394 Q HA -0.125 4.216 4.340 0.003 0.000 0.207 394 Q C 0.687 176.683 176.000 -0.008 0.000 0.970 394 Q CA 1.209 57.001 55.803 -0.018 0.000 0.888 394 Q CB 0.092 28.818 28.738 -0.020 0.000 0.951 394 Q HN 0.445 nan 8.270 nan 0.000 0.469 395 N N -0.981 117.720 118.700 0.003 0.000 2.291 395 N HA 0.004 4.746 4.740 0.003 0.000 0.244 395 N C -0.552 174.968 175.510 0.018 0.000 1.216 395 N CA -0.023 53.033 53.050 0.010 0.000 0.879 395 N CB 0.650 39.142 38.487 0.010 0.000 1.167 395 N HN 0.069 nan 8.380 nan 0.000 0.515 396 Q N 0.584 120.396 119.800 0.020 0.000 2.903 396 Q HA 0.405 4.747 4.340 0.003 0.000 0.342 396 Q C 0.530 176.551 176.000 0.035 0.000 0.808 396 Q CA -0.144 55.677 55.803 0.029 0.000 1.004 396 Q CB 0.775 29.531 28.738 0.030 0.000 1.470 396 Q HN 0.175 nan 8.270 nan 0.000 0.387 397 I N 0.239 120.834 120.570 0.041 0.000 2.162 397 I HA -0.017 4.155 4.170 0.003 0.000 0.238 397 I C 0.881 177.062 176.117 0.107 0.000 1.076 397 I CA 0.816 62.146 61.300 0.051 0.000 1.353 397 I CB 0.283 38.310 38.000 0.045 0.000 1.063 397 I HN 0.280 nan 8.210 nan 0.000 0.408 398 A N -0.017 122.878 122.820 0.125 0.000 2.547 398 A HA 0.565 4.886 4.320 0.003 0.000 0.297 398 A C -0.665 176.957 177.584 0.063 0.000 1.056 398 A CA -0.625 51.486 52.037 0.124 0.000 0.688 398 A CB 1.103 20.226 19.000 0.205 0.000 1.282 398 A HN 0.023 nan 8.150 nan 0.000 0.400 399 V N -0.122 119.812 119.914 0.034 0.000 2.881 399 V HA 0.358 4.480 4.120 0.003 0.000 0.303 399 V C 0.536 176.617 176.094 -0.021 0.000 1.070 399 V CA 0.180 62.482 62.300 0.003 0.000 1.074 399 V CB 0.803 32.617 31.823 -0.014 0.000 1.012 399 V HN 0.767 nan 8.190 nan 0.000 0.482 400 D N 0.998 121.380 120.400 -0.029 0.000 2.310 400 D HA -0.059 4.583 4.640 0.003 0.000 0.212 400 D C 1.890 178.163 176.300 -0.045 0.000 0.965 400 D CA 0.843 54.822 54.000 -0.036 0.000 0.879 400 D CB 0.105 40.888 40.800 -0.029 0.000 0.921 400 D HN 0.727 nan 8.370 nan 0.000 0.510 401 E N 0.178 120.341 120.200 -0.061 0.000 2.153 401 E HA -0.113 4.239 4.350 0.003 0.000 0.194 401 E C 2.217 178.846 176.600 0.049 0.000 0.988 401 E CA 0.573 56.950 56.400 -0.039 0.000 0.811 401 E CB 0.050 29.674 29.700 -0.127 0.000 0.746 401 E HN 0.572 nan 8.360 nan 0.000 0.466 402 I N -3.420 117.138 120.570 -0.020 0.000 3.939 402 I HA 0.198 4.370 4.170 0.003 0.000 0.313 402 I C 2.319 178.327 176.117 -0.181 0.000 1.274 402 I CA -0.018 61.206 61.300 -0.127 0.000 1.301 402 I CB 0.056 37.946 38.000 -0.184 0.000 1.105 402 I HN -0.178 nan 8.210 nan 0.000 0.427 403 R N 0.990 121.424 120.500 -0.110 0.000 2.161 403 R HA 0.050 4.391 4.340 0.003 0.000 0.213 403 R C 1.608 177.856 176.300 -0.087 0.000 1.055 403 R CA 0.991 57.031 56.100 -0.101 0.000 0.996 403 R CB 0.320 30.590 30.300 -0.051 0.000 0.901 403 R HN 0.396 nan 8.270 nan 0.000 0.456 404 E N -0.832 119.329 120.200 -0.065 0.000 2.391 404 E HA 0.084 4.436 4.350 0.003 0.000 0.206 404 E C 0.680 177.259 176.600 -0.034 0.000 0.851 404 E CA 0.305 56.677 56.400 -0.046 0.000 1.059 404 E CB 0.773 30.456 29.700 -0.029 0.000 1.065 404 E HN 0.148 nan 8.360 nan 0.000 0.512 405 R N 0.792 121.280 120.500 -0.020 0.000 2.629 405 R HA 0.248 4.590 4.340 0.003 0.000 0.386 405 R C -0.011 176.331 176.300 0.071 0.000 1.071 405 R CA -0.320 55.802 56.100 0.035 0.000 1.104 405 R CB 0.516 30.850 30.300 0.058 0.000 1.370 405 R HN -0.093 nan 8.270 nan 0.000 0.574 406 L N 1.435 122.585 121.223 -0.122 0.000 2.534 406 L HA 0.053 4.395 4.340 0.003 0.000 0.271 406 L C 0.148 176.845 176.870 -0.289 0.000 1.178 406 L CA 1.077 55.633 54.840 -0.474 0.000 0.907 406 L CB -0.494 41.090 42.059 -0.791 0.000 1.164 406 L HN 0.430 nan 8.230 nan 0.000 0.482 407 F N 2.255 122.082 119.950 -0.205 0.000 3.093 407 F HA -0.349 4.180 4.527 0.003 0.000 0.287 407 F C 1.637 177.507 175.800 0.117 0.000 0.882 407 F CA 0.827 58.857 58.000 0.050 0.000 1.063 407 F CB -1.166 37.845 39.000 0.018 0.000 1.097 407 F HN 0.756 nan 8.300 nan 0.000 0.604 408 E N 0.887 121.273 120.200 0.310 0.000 2.118 408 E HA -0.245 4.106 4.350 0.003 0.000 0.195 408 E C 1.862 178.567 176.600 0.174 0.000 0.992 408 E CA 1.812 58.327 56.400 0.193 0.000 0.804 408 E CB -0.007 29.786 29.700 0.155 0.000 0.741 408 E HN 0.705 nan 8.360 nan 0.000 0.458 409 Q N -0.314 119.616 119.800 0.216 0.000 2.311 409 Q HA -0.058 4.284 4.340 0.003 0.000 0.203 409 Q C 1.844 177.915 176.000 0.118 0.000 0.954 409 Q CA 1.219 57.116 55.803 0.156 0.000 0.885 409 Q CB 0.605 29.451 28.738 0.179 0.000 0.963 409 Q HN 0.344 nan 8.270 nan 0.000 0.471 410 V N -2.300 117.694 119.914 0.133 0.000 3.271 410 V HA 0.338 4.460 4.120 0.003 0.000 0.327 410 V C 0.076 176.179 176.094 0.015 0.000 1.389 410 V CA -0.241 62.078 62.300 0.031 0.000 1.156 410 V CB -0.673 31.107 31.823 -0.073 0.000 1.103 410 V HN 0.167 nan 8.190 nan 0.000 0.453 411 M N -0.919 118.718 119.600 0.062 0.000 2.949 411 M HA 0.487 4.969 4.480 0.003 0.000 0.270 411 M C 0.684 177.017 176.300 0.054 0.000 1.221 411 M CA -0.678 54.654 55.300 0.054 0.000 0.818 411 M CB 1.367 34.014 32.600 0.079 0.000 1.635 411 M HN -0.021 nan 8.290 nan 0.000 0.492 412 R N 0.625 121.150 120.500 0.043 0.000 2.193 412 R HA 0.318 4.660 4.340 0.003 0.000 0.229 412 R C 0.242 176.561 176.300 0.032 0.000 1.110 412 R CA 1.216 57.334 56.100 0.031 0.000 0.988 412 R CB 0.132 30.445 30.300 0.022 0.000 0.871 412 R HN 0.705 nan 8.270 nan 0.000 0.458 413 I N -0.251 120.344 120.570 0.041 0.000 2.841 413 I HA 0.365 4.537 4.170 0.003 0.000 0.298 413 I C -0.896 175.246 176.117 0.042 0.000 1.304 413 I CA -1.165 60.154 61.300 0.032 0.000 1.019 413 I CB 2.225 40.234 38.000 0.015 0.000 1.282 413 I HN 0.178 nan 8.210 nan 0.000 0.432 414 G N 6.443 115.261 108.800 0.030 0.000 2.378 414 G HA2 0.427 4.389 3.960 0.003 0.000 0.255 414 G HA3 0.427 4.389 3.960 0.003 0.000 0.255 414 G C -0.372 174.511 174.900 -0.027 0.000 1.270 414 G CA -0.372 44.739 45.100 0.018 0.000 0.876 414 G HN 0.520 nan 8.290 nan 0.000 0.521 415 L N 1.248 122.426 121.223 -0.076 0.000 2.469 415 L HA 0.419 4.761 4.340 0.003 0.000 0.253 415 L C -0.043 176.723 176.870 -0.173 0.000 1.143 415 L CA -0.874 53.891 54.840 -0.124 0.000 0.804 415 L CB 1.040 42.992 42.059 -0.178 0.000 1.214 415 L HN 0.379 nan 8.230 nan 0.000 0.476 416 D N 0.554 120.851 120.400 -0.172 0.000 2.440 416 D HA 0.165 4.807 4.640 0.003 0.000 0.252 416 D C 0.308 176.464 176.300 -0.241 0.000 1.180 416 D CA -0.534 53.358 54.000 -0.182 0.000 0.894 416 D CB 1.602 42.327 40.800 -0.125 0.000 1.111 416 D HN 0.279 nan 8.370 nan 0.000 0.544 417 L N 6.419 127.444 121.223 -0.331 0.000 1.989 417 L HA 0.071 4.413 4.340 0.003 0.000 0.211 417 L C -1.028 175.579 176.870 -0.439 0.000 1.071 417 L CA 1.974 56.557 54.840 -0.429 0.000 0.749 417 L CB -1.271 40.435 42.059 -0.589 0.000 0.890 417 L HN 0.350 nan 8.230 nan 0.000 0.431 418 P HA -0.173 nan 4.420 nan 0.000 0.216 418 P C 1.553 178.621 177.300 -0.386 0.000 1.153 418 P CA 2.172 64.900 63.100 -0.620 0.000 0.858 418 P CB -0.177 31.396 31.700 -0.210 0.000 0.789 419 A N -0.853 121.841 122.820 -0.210 0.000 1.898 419 A HA -0.155 4.167 4.320 0.003 0.000 0.216 419 A C 2.204 179.705 177.584 -0.139 0.000 1.181 419 A CA 1.371 53.326 52.037 -0.137 0.000 0.620 419 A CB -1.654 17.276 19.000 -0.116 0.000 0.819 419 A HN 0.102 nan 8.150 nan 0.000 0.442 420 L N -0.269 120.872 121.223 -0.136 0.000 2.042 420 L HA -0.252 4.089 4.340 0.003 0.000 0.210 420 L C 2.336 179.193 176.870 -0.021 0.000 1.076 420 L CA 1.741 56.573 54.840 -0.013 0.000 0.749 420 L CB -0.753 41.288 42.059 -0.030 0.000 0.893 420 L HN 0.517 nan 8.230 nan 0.000 0.432 421 N N -0.328 118.245 118.700 -0.211 0.000 2.104 421 N HA -0.205 4.537 4.740 0.003 0.000 0.190 421 N C 1.930 177.387 175.510 -0.089 0.000 1.024 421 N CA 1.314 54.210 53.050 -0.256 0.000 0.853 421 N CB -0.134 37.909 38.487 -0.739 0.000 1.008 421 N HN 0.341 nan 8.380 nan 0.000 0.424 422 M N 0.133 119.701 119.600 -0.055 0.000 2.156 422 M HA -0.130 4.352 4.480 0.003 0.000 0.264 422 M C 2.299 178.618 176.300 0.032 0.000 1.067 422 M CA 1.212 56.549 55.300 0.061 0.000 1.131 422 M CB -0.151 32.515 32.600 0.109 0.000 1.368 422 M HN 0.061 nan 8.290 nan 0.000 0.416 423 Q N 0.667 120.427 119.800 -0.066 0.000 2.124 423 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 423 Q C 1.974 177.975 176.000 0.003 0.000 0.977 423 Q CA 1.687 57.360 55.803 -0.218 0.000 0.850 423 Q CB -0.084 28.254 28.738 -0.666 0.000 0.901 423 Q HN 0.179 nan 8.270 nan 0.000 0.429 424 R N -0.195 120.426 120.500 0.201 0.000 2.075 424 R HA -0.073 4.269 4.340 0.003 0.000 0.232 424 R C 2.199 178.544 176.300 0.076 0.000 1.126 424 R CA 1.854 58.123 56.100 0.282 0.000 0.963 424 R CB -0.667 29.693 30.300 0.099 0.000 0.858 424 R HN 0.432 nan 8.270 nan 0.000 0.435 425 S N -0.069 115.665 115.700 0.057 0.000 2.399 425 S HA -0.167 4.305 4.470 0.003 0.000 0.231 425 S C 1.952 176.662 174.600 0.183 0.000 1.022 425 S CA 1.132 59.388 58.200 0.093 0.000 0.983 425 S CB -0.334 62.938 63.200 0.119 0.000 0.803 425 S HN 0.378 nan 8.310 nan 0.000 0.480 426 R N 1.201 121.818 120.500 0.195 0.000 2.073 426 R HA 0.009 4.350 4.340 0.003 0.000 0.229 426 R C 2.218 178.652 176.300 0.224 0.000 1.120 426 R CA 1.281 57.508 56.100 0.212 0.000 0.967 426 R CB -0.576 29.867 30.300 0.238 0.000 0.862 426 R HN 0.482 nan 8.270 nan 0.000 0.436 427 D N 0.547 121.138 120.400 0.317 0.000 2.133 427 D HA -0.193 4.449 4.640 0.003 0.000 0.195 427 D C 1.276 177.786 176.300 0.351 0.000 0.997 427 D CA 1.427 55.638 54.000 0.353 0.000 0.840 427 D CB -0.088 41.106 40.800 0.657 0.000 0.947 427 D HN 0.416 nan 8.370 nan 0.000 0.452 428 H N -1.383 117.786 119.070 0.165 0.000 2.543 428 H HA 0.227 4.785 4.556 0.003 0.000 0.269 428 H C 1.114 176.509 175.328 0.112 0.000 1.005 428 H CA 0.087 56.212 56.048 0.128 0.000 1.146 428 H CB 0.206 30.047 29.762 0.131 0.000 1.353 428 H HN 0.294 nan 8.280 nan 0.000 0.595 429 G N 1.679 110.606 108.800 0.213 0.000 2.249 429 G HA2 -0.297 3.665 3.960 0.003 0.000 0.273 429 G HA3 -0.297 3.665 3.960 0.003 0.000 0.273 429 G C 0.132 175.139 174.900 0.179 0.000 1.036 429 G CA -0.017 45.173 45.100 0.149 0.000 0.824 429 G HN 0.295 nan 8.290 nan 0.000 0.504 430 L N 0.347 121.711 121.223 0.234 0.000 2.367 430 L HA 0.303 4.645 4.340 0.003 0.000 0.275 430 L C -1.171 175.880 176.870 0.303 0.000 1.129 430 L CA -1.850 53.176 54.840 0.311 0.000 0.839 430 L CB 0.513 42.759 42.059 0.312 0.000 1.133 430 L HN -0.021 nan 8.230 nan 0.000 0.453 431 P HA 0.029 nan 4.420 nan 0.000 0.269 431 P C 0.148 177.584 177.300 0.226 0.000 1.217 431 P CA -0.164 62.986 63.100 0.083 0.000 0.783 431 P CB 0.502 32.009 31.700 -0.321 0.000 0.898 432 G N -0.376 108.491 108.800 0.111 0.000 2.588 432 G HA2 0.009 3.971 3.960 0.003 0.000 0.278 432 G HA3 0.009 3.971 3.960 0.003 0.000 0.278 432 G C 0.334 175.380 174.900 0.244 0.000 1.307 432 G CA -0.220 44.981 45.100 0.169 0.000 1.016 432 G HN 0.502 nan 8.290 nan 0.000 0.503 433 Y N 0.229 120.579 120.300 0.083 0.000 2.081 433 Y HA -0.239 4.313 4.550 0.003 0.000 0.280 433 Y C 2.703 178.661 175.900 0.097 0.000 1.163 433 Y CA 2.625 60.788 58.100 0.104 0.000 1.135 433 Y CB -0.117 38.337 38.460 -0.009 0.000 0.970 433 Y HN 0.408 nan 8.280 nan 0.000 0.498 434 N N 0.344 119.073 118.700 0.047 0.000 2.166 434 N HA -0.149 4.593 4.740 0.003 0.000 0.186 434 N C 1.927 177.368 175.510 -0.115 0.000 1.019 434 N CA 1.330 54.332 53.050 -0.081 0.000 0.856 434 N CB -0.712 37.788 38.487 0.022 0.000 0.993 434 N HN 0.558 nan 8.380 nan 0.000 0.426 435 A N -0.264 122.475 122.820 -0.135 0.000 1.902 435 A HA -0.116 4.205 4.320 0.003 0.000 0.217 435 A C 2.056 179.441 177.584 -0.332 0.000 1.181 435 A CA 1.041 52.919 52.037 -0.265 0.000 0.623 435 A CB -1.029 17.739 19.000 -0.386 0.000 0.818 435 A HN 0.429 nan 8.150 nan 0.000 0.443 436 W N -0.332 120.951 121.300 -0.028 0.000 2.436 436 W HA -0.038 4.624 4.660 0.002 0.000 0.284 436 W C 2.551 179.077 176.519 0.013 0.000 1.225 436 W CA 0.666 58.018 57.345 0.013 0.000 1.271 436 W CB -0.012 29.431 29.460 -0.028 0.000 1.114 436 W HN 0.168 nan 8.180 nan 0.000 0.559 437 R N 0.346 120.845 120.500 -0.002 0.000 2.073 437 R HA -0.125 4.217 4.340 0.003 0.000 0.234 437 R C 2.038 178.336 176.300 -0.003 0.000 1.134 437 R CA 1.403 57.450 56.100 -0.088 0.000 0.952 437 R CB -0.975 29.146 30.300 -0.299 0.000 0.850 437 R HN 0.278 nan 8.270 nan 0.000 0.433 438 R N 0.068 120.558 120.500 -0.017 0.000 2.073 438 R HA -0.156 4.186 4.340 0.003 0.000 0.234 438 R C 2.267 178.586 176.300 0.032 0.000 1.134 438 R CA 1.521 57.615 56.100 -0.010 0.000 0.952 438 R CB -0.456 29.822 30.300 -0.036 0.000 0.850 438 R HN 0.139 nan 8.270 nan 0.000 0.433 439 F N 0.828 120.739 119.950 -0.065 0.000 2.091 439 F HA -0.284 4.244 4.527 0.002 0.000 0.299 439 F C 1.868 177.707 175.800 0.065 0.000 1.103 439 F CA 1.623 59.618 58.000 -0.009 0.000 1.228 439 F CB -0.505 38.506 39.000 0.018 0.000 0.984 439 F HN 0.065 nan 8.300 nan 0.000 0.477 440 c N 1.063 119.687 118.600 0.039 0.000 2.539 440 c HA 0.325 4.897 4.570 0.003 0.000 0.271 440 c C 1.876 175.942 174.090 -0.039 0.000 1.412 440 c CA 0.733 57.042 56.329 -0.033 0.000 1.729 440 c CB -1.595 40.997 42.510 0.136 0.000 1.739 440 c HN 0.936 nan 8.230 nan 0.000 0.570 441 G N 0.765 109.533 108.800 -0.053 0.000 2.176 441 G HA2 -0.240 3.722 3.960 0.003 0.000 0.252 441 G HA3 -0.240 3.722 3.960 0.003 0.000 0.252 441 G C -0.151 174.742 174.900 -0.012 0.000 1.024 441 G CA -0.014 45.063 45.100 -0.038 0.000 0.755 441 G HN 0.546 nan 8.290 nan 0.000 0.507 442 L N -0.056 121.163 121.223 -0.006 0.000 2.325 442 L HA 0.493 4.835 4.340 0.003 0.000 0.278 442 L C -1.905 174.953 176.870 -0.019 0.000 1.023 442 L CA -2.567 52.270 54.840 -0.006 0.000 0.811 442 L CB 1.604 43.660 42.059 -0.005 0.000 1.249 442 L HN -0.161 nan 8.230 nan 0.000 0.431 443 P HA 0.016 nan 4.420 nan 0.000 0.265 443 P C -1.354 175.942 177.300 -0.006 0.000 1.187 443 P CA -0.061 63.038 63.100 -0.001 0.000 0.766 443 P CB 0.383 32.091 31.700 0.013 0.000 0.820 444 Q N 3.949 123.749 119.800 -0.000 0.000 2.425 444 Q HA 0.316 4.658 4.340 0.003 0.000 0.254 444 Q C -2.151 173.877 176.000 0.047 0.000 1.032 444 Q CA -1.860 53.947 55.803 0.008 0.000 0.798 444 Q CB 0.637 29.369 28.738 -0.010 0.000 1.210 444 Q HN 0.353 nan 8.270 nan 0.000 0.491 445 P HA -0.004 nan 4.420 nan 0.000 0.271 445 P C -0.419 176.930 177.300 0.082 0.000 1.220 445 P CA 0.024 63.177 63.100 0.089 0.000 0.768 445 P CB 1.387 33.158 31.700 0.119 0.000 0.848 446 E N 0.826 121.060 120.200 0.056 0.000 2.413 446 E HA 0.051 4.403 4.350 0.003 0.000 0.203 446 E C 0.979 177.605 176.600 0.044 0.000 0.957 446 E CA 0.739 57.169 56.400 0.048 0.000 0.950 446 E CB 0.120 29.841 29.700 0.035 0.000 0.957 446 E HN 0.579 nan 8.360 nan 0.000 0.497 447 T N -2.158 112.420 114.554 0.040 0.000 2.948 447 T HA 0.339 4.691 4.350 0.003 0.000 0.285 447 T C 1.222 175.942 174.700 0.033 0.000 1.019 447 T CA -0.499 61.621 62.100 0.034 0.000 1.013 447 T CB 2.045 70.929 68.868 0.027 0.000 1.117 447 T HN -0.190 nan 8.240 nan 0.000 0.533 448 V N 1.420 121.351 119.914 0.029 0.000 2.490 448 V HA 0.077 4.199 4.120 0.003 0.000 0.250 448 V C 2.356 178.463 176.094 0.022 0.000 1.061 448 V CA 2.716 65.031 62.300 0.025 0.000 1.064 448 V CB -1.253 30.583 31.823 0.022 0.000 0.670 448 V HN 1.094 nan 8.190 nan 0.000 0.461 449 G N -1.350 107.463 108.800 0.022 0.000 2.402 449 G HA2 -0.267 3.695 3.960 0.003 0.000 0.216 449 G HA3 -0.267 3.695 3.960 0.003 0.000 0.216 449 G C 1.434 176.348 174.900 0.024 0.000 1.162 449 G CA 0.911 46.023 45.100 0.020 0.000 0.777 449 G HN 0.576 nan 8.290 nan 0.000 0.539 450 Q N -0.706 119.112 119.800 0.029 0.000 2.079 450 Q HA -0.002 4.340 4.340 0.003 0.000 0.200 450 Q C 2.469 178.497 176.000 0.045 0.000 0.974 450 Q CA 0.941 56.766 55.803 0.036 0.000 0.840 450 Q CB -0.240 28.522 28.738 0.040 0.000 0.898 450 Q HN 0.399 nan 8.270 nan 0.000 0.430 451 L N 0.415 121.664 121.223 0.044 0.000 2.083 451 L HA -0.049 4.293 4.340 0.003 0.000 0.209 451 L C 2.023 178.907 176.870 0.023 0.000 1.083 451 L CA 2.053 56.917 54.840 0.040 0.000 0.752 451 L CB -0.901 41.169 42.059 0.017 0.000 0.899 451 L HN 0.181 nan 8.230 nan 0.000 0.433 452 G N -1.933 106.878 108.800 0.018 0.000 2.418 452 G HA2 -0.248 3.714 3.960 0.003 0.000 0.217 452 G HA3 -0.248 3.714 3.960 0.003 0.000 0.217 452 G C 1.446 176.356 174.900 0.017 0.000 1.158 452 G CA 1.169 46.276 45.100 0.013 0.000 0.771 452 G HN 0.420 nan 8.290 nan 0.000 0.545 453 T N 0.742 115.311 114.554 0.023 0.000 2.777 453 T HA -0.090 4.262 4.350 0.003 0.000 0.266 453 T C 2.540 177.259 174.700 0.032 0.000 1.040 453 T CA 1.156 63.270 62.100 0.025 0.000 1.141 453 T CB -0.244 68.640 68.868 0.026 0.000 0.868 453 T HN 0.052 nan 8.240 nan 0.000 0.444 454 V N 1.528 121.470 119.914 0.046 0.000 2.343 454 V HA -0.067 4.055 4.120 0.003 0.000 0.247 454 V C 2.251 178.378 176.094 0.054 0.000 1.051 454 V CA 1.458 63.798 62.300 0.066 0.000 1.036 454 V CB -0.541 31.351 31.823 0.115 0.000 0.654 454 V HN 0.470 nan 8.190 nan 0.000 0.451 455 L N -0.916 120.327 121.223 0.033 0.000 2.558 455 L HA 0.171 4.513 4.340 0.003 0.000 0.225 455 L C 1.112 177.986 176.870 0.007 0.000 1.128 455 L CA 0.142 54.989 54.840 0.011 0.000 0.868 455 L CB -0.352 41.696 42.059 -0.017 0.000 1.006 455 L HN 0.280 nan 8.230 nan 0.000 0.454 456 R N 1.290 121.798 120.500 0.013 0.000 3.405 456 R HA -0.205 4.136 4.340 0.003 0.000 0.258 456 R C -0.192 176.111 176.300 0.005 0.000 1.030 456 R CA 0.470 56.576 56.100 0.010 0.000 0.691 456 R CB -1.972 28.334 30.300 0.010 0.000 1.093 456 R HN 0.384 nan 8.270 nan 0.000 0.448 457 N N 0.236 118.938 118.700 0.003 0.000 2.875 457 N HA 0.022 4.764 4.740 0.003 0.000 0.253 457 N C 0.132 175.643 175.510 0.000 0.000 1.296 457 N CA -0.307 52.743 53.050 -0.000 0.000 0.816 457 N CB 1.047 39.531 38.487 -0.006 0.000 1.504 457 N HN 0.068 nan 8.380 nan 0.000 0.582 458 L N 4.286 125.512 121.223 0.004 0.000 2.046 458 L HA 0.094 4.436 4.340 0.003 0.000 0.208 458 L C 2.196 179.069 176.870 0.004 0.000 1.077 458 L CA 1.996 56.839 54.840 0.005 0.000 0.747 458 L CB -0.285 41.778 42.059 0.007 0.000 0.896 458 L HN 0.589 nan 8.230 nan 0.000 0.432 459 K N -0.877 119.525 120.400 0.003 0.000 2.032 459 K HA -0.226 4.096 4.320 0.003 0.000 0.209 459 K C 2.140 178.741 176.600 0.002 0.000 1.048 459 K CA 1.907 58.195 56.287 0.003 0.000 0.927 459 K CB -0.339 32.163 32.500 0.003 0.000 0.712 459 K HN 0.335 nan 8.250 nan 0.000 0.441 460 L N 0.900 122.122 121.223 -0.003 0.000 2.056 460 L HA -0.036 4.306 4.340 0.003 0.000 0.207 460 L C 2.161 179.026 176.870 -0.007 0.000 1.078 460 L CA 2.005 56.841 54.840 -0.007 0.000 0.749 460 L CB -0.747 41.301 42.059 -0.018 0.000 0.901 460 L HN 0.218 nan 8.230 nan 0.000 0.433 461 A N -0.292 122.523 122.820 -0.009 0.000 1.940 461 A HA -0.237 4.085 4.320 0.003 0.000 0.219 461 A C 2.434 180.024 177.584 0.009 0.000 1.176 461 A CA 1.902 53.935 52.037 -0.008 0.000 0.631 461 A CB -0.548 18.450 19.000 -0.003 0.000 0.814 461 A HN 0.525 nan 8.150 nan 0.000 0.446 462 R N -0.381 120.126 120.500 0.011 0.000 2.075 462 R HA -0.096 4.246 4.340 0.003 0.000 0.232 462 R C 2.216 178.527 176.300 0.018 0.000 1.126 462 R CA 1.635 57.744 56.100 0.015 0.000 0.963 462 R CB -0.274 30.032 30.300 0.010 0.000 0.858 462 R HN 0.520 nan 8.270 nan 0.000 0.435 463 K N 0.607 121.016 120.400 0.015 0.000 2.057 463 K HA -0.124 4.198 4.320 0.003 0.000 0.207 463 K C 2.103 178.724 176.600 0.034 0.000 1.049 463 K CA 1.222 57.517 56.287 0.014 0.000 0.931 463 K CB -0.162 32.345 32.500 0.012 0.000 0.714 463 K HN 0.118 nan 8.250 nan 0.000 0.440 464 L N 0.285 121.546 121.223 0.063 0.000 2.056 464 L HA -0.163 4.179 4.340 0.003 0.000 0.207 464 L C 2.512 179.496 176.870 0.189 0.000 1.078 464 L CA 0.799 55.736 54.840 0.161 0.000 0.749 464 L CB -0.300 41.811 42.059 0.088 0.000 0.901 464 L HN 0.237 nan 8.230 nan 0.000 0.433 465 M N -0.599 119.060 119.600 0.097 0.000 2.175 465 M HA -0.202 4.280 4.480 0.003 0.000 0.264 465 M C 2.207 178.545 176.300 0.063 0.000 1.063 465 M CA 1.489 56.841 55.300 0.087 0.000 1.119 465 M CB -1.008 31.623 32.600 0.052 0.000 1.377 465 M HN 0.336 nan 8.290 nan 0.000 0.415 466 E N -0.094 120.125 120.200 0.031 0.000 2.110 466 E HA -0.220 4.132 4.350 0.003 0.000 0.193 466 E C 1.875 178.453 176.600 -0.036 0.000 0.988 466 E CA 1.051 57.451 56.400 0.000 0.000 0.804 466 E CB 0.232 29.927 29.700 -0.008 0.000 0.745 466 E HN 0.435 nan 8.360 nan 0.000 0.458 467 Q N -0.653 119.102 119.800 -0.075 0.000 2.049 467 Q HA -0.113 4.229 4.340 0.003 0.000 0.198 467 Q C 1.750 177.583 176.000 -0.278 0.000 0.971 467 Q CA 1.383 57.036 55.803 -0.250 0.000 0.833 467 Q CB -0.241 28.224 28.738 -0.454 0.000 0.896 467 Q HN 0.480 nan 8.270 nan 0.000 0.434 468 Y N -1.268 119.038 120.300 0.009 0.000 2.507 468 Y HA 0.236 4.788 4.550 0.003 0.000 0.263 468 Y C 1.799 177.712 175.900 0.021 0.000 1.093 468 Y CA 0.622 58.733 58.100 0.018 0.000 1.285 468 Y CB 0.431 38.903 38.460 0.021 0.000 1.115 468 Y HN 0.288 nan 8.280 nan 0.000 0.533 469 G N -0.327 108.568 108.800 0.158 0.000 2.417 469 G HA2 -0.305 3.657 3.960 0.003 0.000 0.233 469 G HA3 -0.305 3.657 3.960 0.003 0.000 0.233 469 G C 0.512 175.469 174.900 0.095 0.000 1.103 469 G CA 0.666 45.825 45.100 0.099 0.000 0.647 469 G HN 0.495 nan 8.290 nan 0.000 0.512 470 T N -0.182 114.443 114.554 0.118 0.000 2.982 470 T HA 0.617 4.969 4.350 0.003 0.000 0.321 470 T C -2.324 172.418 174.700 0.070 0.000 1.229 470 T CA -0.279 61.872 62.100 0.084 0.000 1.044 470 T CB 2.121 71.031 68.868 0.070 0.000 1.184 470 T HN -0.085 nan 8.240 nan 0.000 0.477 471 P HA 0.017 nan 4.420 nan 0.000 0.225 471 P C 1.233 178.596 177.300 0.105 0.000 1.148 471 P CA 0.540 63.675 63.100 0.059 0.000 0.779 471 P CB 0.153 31.927 31.700 0.125 0.000 0.780 472 N N -0.484 118.262 118.700 0.078 0.000 2.289 472 N HA -0.097 4.645 4.740 0.003 0.000 0.184 472 N C 1.038 176.576 175.510 0.046 0.000 1.016 472 N CA 1.079 54.167 53.050 0.063 0.000 0.872 472 N CB -0.620 37.894 38.487 0.044 0.000 0.973 472 N HN 0.176 nan 8.380 nan 0.000 0.433 473 N N 0.257 118.969 118.700 0.019 0.000 2.254 473 N HA 0.180 4.922 4.740 0.003 0.000 0.190 473 N C 0.055 175.418 175.510 -0.245 0.000 1.107 473 N CA -0.104 52.952 53.050 0.011 0.000 0.869 473 N CB 0.560 39.129 38.487 0.137 0.000 0.983 473 N HN 0.235 nan 8.380 nan 0.000 0.487 474 I N 2.068 122.331 120.570 -0.512 0.000 2.741 474 I HA -0.098 4.074 4.170 0.003 0.000 0.288 474 I C 0.184 176.062 176.117 -0.400 0.000 1.192 474 I CA 0.271 60.929 61.300 -1.070 0.000 1.426 474 I CB 0.213 37.796 38.000 -0.696 0.000 1.367 474 I HN -0.082 nan 8.210 nan 0.000 0.563 475 D N 5.873 126.104 120.400 -0.281 0.000 2.443 475 D HA -0.052 4.590 4.640 0.003 0.000 0.239 475 D C 1.133 177.510 176.300 0.129 0.000 1.136 475 D CA -0.099 53.950 54.000 0.083 0.000 0.879 475 D CB 1.369 42.301 40.800 0.221 0.000 1.195 475 D HN 0.439 nan 8.370 nan 0.000 0.443 476 I N 2.156 122.838 120.570 0.188 0.000 2.151 476 I HA -0.243 3.928 4.170 0.003 0.000 0.243 476 I C 1.943 178.143 176.117 0.139 0.000 1.080 476 I CA 1.445 62.843 61.300 0.162 0.000 1.339 476 I CB -0.294 37.712 38.000 0.010 0.000 1.039 476 I HN 0.650 nan 8.210 nan 0.000 0.409 477 W N 0.308 121.610 121.300 0.003 0.000 2.355 477 W HA -0.302 4.360 4.660 0.003 0.000 0.309 477 W C 2.501 179.033 176.519 0.023 0.000 1.206 477 W CA 2.377 59.721 57.345 -0.002 0.000 1.284 477 W CB -0.440 29.018 29.460 -0.004 0.000 1.145 477 W HN 0.238 nan 8.180 nan 0.000 0.502 478 M N 0.964 120.699 119.600 0.224 0.000 2.067 478 M HA 0.018 4.500 4.480 0.003 0.000 0.260 478 M C 2.268 178.467 176.300 -0.168 0.000 1.069 478 M CA 2.637 57.958 55.300 0.034 0.000 1.117 478 M CB -1.383 31.361 32.600 0.239 0.000 1.334 478 M HN 0.059 nan 8.290 nan 0.000 0.407 479 G N -1.257 107.466 108.800 -0.128 0.000 2.418 479 G HA2 -0.135 3.827 3.960 0.003 0.000 0.217 479 G HA3 -0.135 3.827 3.960 0.003 0.000 0.217 479 G C 1.510 176.367 174.900 -0.072 0.000 1.158 479 G CA 0.823 45.778 45.100 -0.242 0.000 0.771 479 G HN 0.650 nan 8.290 nan 0.000 0.545 480 G N 0.655 109.445 108.800 -0.016 0.000 2.433 480 G HA2 -0.165 3.797 3.960 0.003 0.000 0.216 480 G HA3 -0.165 3.797 3.960 0.003 0.000 0.216 480 G C 1.916 176.704 174.900 -0.187 0.000 1.186 480 G CA 2.116 47.184 45.100 -0.054 0.000 0.779 480 G HN 0.909 nan 8.290 nan 0.000 0.543 481 V N -1.742 117.925 119.914 -0.413 0.000 3.141 481 V HA 0.087 4.208 4.120 0.003 0.000 0.265 481 V C 2.338 178.265 176.094 -0.279 0.000 1.126 481 V CA 2.009 64.049 62.300 -0.432 0.000 1.141 481 V CB -0.005 31.323 31.823 -0.825 0.000 0.743 481 V HN 0.182 nan 8.190 nan 0.000 0.492 482 S N -0.226 115.333 115.700 -0.234 0.000 2.446 482 S HA 0.080 4.551 4.470 0.003 0.000 0.225 482 S C 0.835 175.376 174.600 -0.097 0.000 1.016 482 S CA 0.257 58.362 58.200 -0.158 0.000 0.943 482 S CB -0.246 62.849 63.200 -0.174 0.000 0.786 482 S HN 0.778 nan 8.310 nan 0.000 0.508 483 E N 2.633 122.793 120.200 -0.068 0.000 2.392 483 E HA 0.098 4.450 4.350 0.003 0.000 0.264 483 E C -2.436 174.151 176.600 -0.023 0.000 1.024 483 E CA -1.690 54.702 56.400 -0.014 0.000 0.903 483 E CB 0.197 29.921 29.700 0.040 0.000 0.963 483 E HN 0.197 nan 8.360 nan 0.000 0.432 484 P HA -0.021 nan 4.420 nan 0.000 0.268 484 P C -0.379 176.915 177.300 -0.010 0.000 1.205 484 P CA 0.268 63.363 63.100 -0.008 0.000 0.771 484 P CB 0.543 32.243 31.700 0.001 0.000 0.858 485 L N 2.610 123.825 121.223 -0.013 0.000 2.426 485 L HA 0.201 4.543 4.340 0.003 0.000 0.271 485 L C 1.297 178.159 176.870 -0.012 0.000 1.169 485 L CA -0.295 54.533 54.840 -0.019 0.000 0.836 485 L CB -0.151 41.898 42.059 -0.017 0.000 1.112 485 L HN 0.315 nan 8.230 nan 0.000 0.465 486 K N 2.127 122.517 120.400 -0.017 0.000 2.319 486 K HA 0.105 4.426 4.320 0.003 0.000 0.265 486 K C 0.259 176.854 176.600 -0.008 0.000 1.000 486 K CA -0.374 55.909 56.287 -0.007 0.000 0.943 486 K CB 0.473 32.971 32.500 -0.003 0.000 0.950 486 K HN 0.452 nan 8.250 nan 0.000 0.485 487 R N 2.340 122.840 120.500 -0.001 0.000 2.504 487 R HA -0.127 4.215 4.340 0.003 0.000 0.291 487 R C -0.393 175.905 176.300 -0.003 0.000 0.974 487 R CA 0.966 57.066 56.100 -0.000 0.000 1.077 487 R CB 0.060 30.362 30.300 0.003 0.000 0.926 487 R HN 0.648 nan 8.270 nan 0.000 0.407 488 K N 0.594 120.992 120.400 -0.003 0.000 3.274 488 K HA -0.208 4.114 4.320 0.003 0.000 0.300 488 K C 0.045 176.635 176.600 -0.017 0.000 1.230 488 K CA 1.051 57.336 56.287 -0.004 0.000 0.884 488 K CB -1.158 31.343 32.500 0.001 0.000 1.242 488 K HN 0.907 nan 8.250 nan 0.000 0.467 489 G N -0.587 108.197 108.800 -0.026 0.000 2.714 489 G HA2 0.605 4.567 3.960 0.003 0.000 0.292 489 G HA3 0.605 4.567 3.960 0.003 0.000 0.292 489 G C -0.129 174.739 174.900 -0.052 0.000 1.308 489 G CA -0.732 44.336 45.100 -0.054 0.000 0.964 489 G HN 0.038 nan 8.290 nan 0.000 0.484 490 R N -0.424 120.025 120.500 -0.084 0.000 2.629 490 R HA 0.264 4.606 4.340 0.003 0.000 0.408 490 R C -0.120 176.129 176.300 -0.085 0.000 1.057 490 R CA -0.071 56.004 56.100 -0.041 0.000 1.119 490 R CB 0.481 30.798 30.300 0.028 0.000 1.403 490 R HN 0.558 nan 8.270 nan 0.000 0.576 491 V N -3.859 115.960 119.914 -0.158 0.000 3.078 491 V HA 0.907 5.028 4.120 0.003 0.000 0.311 491 V C 0.393 176.427 176.094 -0.100 0.000 1.138 491 V CA -1.118 61.072 62.300 -0.182 0.000 1.007 491 V CB 1.826 33.442 31.823 -0.345 0.000 1.045 491 V HN 0.065 nan 8.190 nan 0.000 0.432 492 G N 0.759 109.515 108.800 -0.072 0.000 2.563 492 G HA2 0.552 4.514 3.960 0.003 0.000 0.283 492 G HA3 0.552 4.514 3.960 0.003 0.000 0.283 492 G C -1.803 173.089 174.900 -0.013 0.000 1.309 492 G CA -1.053 44.031 45.100 -0.027 0.000 1.022 492 G HN 0.634 nan 8.290 nan 0.000 0.501 493 P HA -0.127 nan 4.420 nan 0.000 0.215 493 P C 2.092 179.414 177.300 0.037 0.000 1.157 493 P CA 0.540 63.669 63.100 0.047 0.000 0.874 493 P CB 0.117 31.851 31.700 0.056 0.000 0.790 494 L N -0.993 120.251 121.223 0.034 0.000 1.994 494 L HA -0.128 4.214 4.340 0.003 0.000 0.208 494 L C 2.239 179.105 176.870 -0.007 0.000 1.071 494 L CA 1.826 56.685 54.840 0.031 0.000 0.745 494 L CB -1.427 40.663 42.059 0.051 0.000 0.892 494 L HN -0.116 nan 8.230 nan 0.000 0.431 495 L N -0.735 120.464 121.223 -0.040 0.000 2.083 495 L HA -0.166 4.176 4.340 0.003 0.000 0.209 495 L C 2.643 179.444 176.870 -0.115 0.000 1.083 495 L CA 1.070 55.857 54.840 -0.088 0.000 0.752 495 L CB -0.893 41.084 42.059 -0.137 0.000 0.899 495 L HN 0.394 nan 8.230 nan 0.000 0.433 496 A N -0.635 122.115 122.820 -0.117 0.000 1.940 496 A HA -0.301 4.021 4.320 0.003 0.000 0.219 496 A C 2.525 179.896 177.584 -0.355 0.000 1.176 496 A CA 1.909 53.863 52.037 -0.139 0.000 0.631 496 A CB -1.235 17.752 19.000 -0.021 0.000 0.814 496 A HN 0.631 nan 8.150 nan 0.000 0.446 497 c N -0.498 117.901 118.600 -0.334 0.000 2.453 497 c HA -0.025 4.547 4.570 0.003 0.000 0.277 497 c C 2.517 176.401 174.090 -0.343 0.000 1.262 497 c CA 1.119 57.099 56.329 -0.582 0.000 1.718 497 c CB -1.366 41.085 42.510 -0.100 0.000 2.031 497 c HN 0.572 nan 8.230 nan 0.000 0.480 498 I N 0.821 121.337 120.570 -0.091 0.000 2.202 498 I HA -0.143 4.029 4.170 0.003 0.000 0.242 498 I C 2.492 178.656 176.117 0.078 0.000 1.091 498 I CA 1.818 63.130 61.300 0.021 0.000 1.368 498 I CB -0.383 37.591 38.000 -0.043 0.000 1.058 498 I HN 0.333 nan 8.210 nan 0.000 0.410 499 I N 0.562 121.193 120.570 0.102 0.000 2.202 499 I HA -0.194 3.978 4.170 0.003 0.000 0.242 499 I C 2.696 178.960 176.117 0.245 0.000 1.091 499 I CA 1.621 63.116 61.300 0.326 0.000 1.368 499 I CB -0.972 37.216 38.000 0.314 0.000 1.058 499 I HN 0.261 nan 8.210 nan 0.000 0.410 500 G N 0.284 109.074 108.800 -0.017 0.000 2.440 500 G HA2 -0.237 3.725 3.960 0.003 0.000 0.218 500 G HA3 -0.237 3.725 3.960 0.003 0.000 0.218 500 G C 1.660 176.590 174.900 0.051 0.000 1.154 500 G CA 1.472 46.567 45.100 -0.009 0.000 0.767 500 G HN 0.283 nan 8.290 nan 0.000 0.552 501 T N 0.388 114.891 114.554 -0.085 0.000 2.746 501 T HA -0.152 4.200 4.350 0.003 0.000 0.267 501 T C 2.341 177.048 174.700 0.013 0.000 1.039 501 T CA 1.733 63.862 62.100 0.048 0.000 1.142 501 T CB -0.171 68.748 68.868 0.084 0.000 0.866 501 T HN 0.356 nan 8.240 nan 0.000 0.444 502 Q N 0.378 120.123 119.800 -0.092 0.000 2.020 502 Q HA -0.027 4.315 4.340 0.003 0.000 0.202 502 Q C 1.801 177.562 176.000 -0.399 0.000 0.982 502 Q CA 1.723 57.300 55.803 -0.375 0.000 0.838 502 Q CB -0.653 27.573 28.738 -0.853 0.000 0.899 502 Q HN 0.538 nan 8.270 nan 0.000 0.423 503 F N 0.102 119.969 119.950 -0.140 0.000 2.216 503 F HA -0.025 4.504 4.527 0.003 0.000 0.300 503 F C 2.445 178.326 175.800 0.136 0.000 1.085 503 F CA 1.323 59.313 58.000 -0.015 0.000 1.326 503 F CB -0.263 38.674 39.000 -0.106 0.000 1.027 503 F HN 0.120 nan 8.300 nan 0.000 0.497 504 R N 0.763 121.405 120.500 0.237 0.000 2.092 504 R HA -0.144 4.198 4.340 0.003 0.000 0.231 504 R C 2.031 178.378 176.300 0.079 0.000 1.119 504 R CA 1.397 57.600 56.100 0.172 0.000 0.970 504 R CB -0.077 30.316 30.300 0.155 0.000 0.864 504 R HN 0.182 nan 8.270 nan 0.000 0.440 505 K N 0.202 120.626 120.400 0.039 0.000 2.057 505 K HA -0.066 4.256 4.320 0.003 0.000 0.206 505 K C 2.004 178.619 176.600 0.026 0.000 1.050 505 K CA 1.181 57.476 56.287 0.013 0.000 0.935 505 K CB -0.051 32.430 32.500 -0.032 0.000 0.715 505 K HN 0.200 nan 8.250 nan 0.000 0.439 506 L N 0.529 121.753 121.223 0.003 0.000 2.275 506 L HA -0.117 4.225 4.340 0.003 0.000 0.215 506 L C 2.621 179.593 176.870 0.170 0.000 1.119 506 L CA 0.872 55.762 54.840 0.083 0.000 0.790 506 L CB -0.283 41.807 42.059 0.051 0.000 0.919 506 L HN 0.199 nan 8.230 nan 0.000 0.443 507 R N 0.204 120.686 120.500 -0.030 0.000 2.048 507 R HA -0.090 4.252 4.340 0.003 0.000 0.221 507 R C 1.708 177.832 176.300 -0.294 0.000 1.174 507 R CA 1.277 57.029 56.100 -0.580 0.000 0.971 507 R CB 0.036 29.782 30.300 -0.923 0.000 0.863 507 R HN 0.155 nan 8.270 nan 0.000 0.439 508 D N -0.440 119.919 120.400 -0.067 0.000 2.219 508 D HA -0.048 4.594 4.640 0.003 0.000 0.205 508 D C 1.113 177.535 176.300 0.203 0.000 0.970 508 D CA 1.267 55.319 54.000 0.087 0.000 0.851 508 D CB -0.065 40.749 40.800 0.024 0.000 0.943 508 D HN 0.491 nan 8.370 nan 0.000 0.488 509 G N -0.254 108.687 108.800 0.234 0.000 3.609 509 G HA2 0.030 3.991 3.960 0.003 0.000 0.280 509 G HA3 0.030 3.991 3.960 0.003 0.000 0.280 509 G C -0.370 174.881 174.900 0.585 0.000 1.155 509 G CA -0.298 45.021 45.100 0.365 0.000 0.876 509 G HN -0.040 nan 8.290 nan 0.000 0.535 510 D N 0.039 120.742 120.400 0.505 0.000 2.414 510 D HA 0.209 4.851 4.640 0.003 0.000 0.232 510 D C 1.375 177.602 176.300 -0.122 0.000 1.070 510 D CA -0.798 53.386 54.000 0.308 0.000 0.839 510 D CB 1.352 42.430 40.800 0.464 0.000 1.079 510 D HN 0.062 nan 8.370 nan 0.000 0.521 511 R N 2.731 122.798 120.500 -0.722 0.000 2.152 511 R HA -0.049 4.293 4.340 0.003 0.000 0.232 511 R C 0.587 176.356 176.300 -0.885 0.000 1.117 511 R CA 1.207 56.446 56.100 -1.435 0.000 0.981 511 R CB -0.018 29.478 30.300 -1.339 0.000 0.870 511 R HN 0.369 nan 8.270 nan 0.000 0.451 512 F N -0.481 119.279 119.950 -0.316 0.000 2.639 512 F HA 0.162 4.691 4.527 0.003 0.000 0.300 512 F C 0.359 176.146 175.800 -0.022 0.000 1.109 512 F CA -0.833 57.056 58.000 -0.185 0.000 1.335 512 F CB -0.023 38.843 39.000 -0.222 0.000 1.014 512 F HN 0.093 nan 8.300 nan 0.000 0.537 513 W N 3.166 124.466 121.300 -0.001 0.000 2.257 513 W HA -0.140 4.521 4.660 0.002 0.000 0.337 513 W C 1.304 177.858 176.519 0.059 0.000 1.321 513 W CA -0.505 56.850 57.345 0.018 0.000 1.267 513 W CB 0.445 29.831 29.460 -0.124 0.000 1.187 513 W HN 0.529 nan 8.180 nan 0.000 0.565 514 W N 4.593 125.395 121.300 -0.830 0.000 2.364 514 W HA -0.191 4.471 4.660 0.003 0.000 0.281 514 W C 0.666 177.109 176.519 -0.127 0.000 1.219 514 W CA 1.466 58.639 57.345 -0.286 0.000 1.220 514 W CB -0.729 28.517 29.460 -0.357 0.000 1.127 514 W HN 0.465 nan 8.180 nan 0.000 0.556 515 E N 0.637 120.173 120.200 -1.107 0.000 2.474 515 E HA -0.073 4.279 4.350 0.003 0.000 0.194 515 E C 0.306 176.914 176.600 0.013 0.000 1.041 515 E CA -0.269 55.720 56.400 -0.685 0.000 0.874 515 E CB -0.256 28.970 29.700 -0.790 0.000 0.914 515 E HN 0.014 nan 8.360 nan 0.000 0.498 516 N N 2.680 121.480 118.700 0.166 0.000 2.454 516 N HA -0.107 4.635 4.740 0.003 0.000 0.260 516 N C -0.213 175.359 175.510 0.104 0.000 1.218 516 N CA 0.229 53.446 53.050 0.277 0.000 0.904 516 N CB 0.555 39.171 38.487 0.214 0.000 1.065 516 N HN -0.061 nan 8.380 nan 0.000 0.462 517 E N 2.583 122.839 120.200 0.092 0.000 2.452 517 E HA 0.093 4.445 4.350 0.003 0.000 0.261 517 E C 0.894 177.486 176.600 -0.013 0.000 0.987 517 E CA 1.267 57.685 56.400 0.031 0.000 0.926 517 E CB 0.082 29.794 29.700 0.020 0.000 0.934 517 E HN 0.838 nan 8.360 nan 0.000 0.452 518 G N 2.937 111.719 108.800 -0.029 0.000 2.258 518 G HA2 -0.307 3.654 3.960 0.003 0.000 0.233 518 G HA3 -0.307 3.654 3.960 0.003 0.000 0.233 518 G C 0.991 175.822 174.900 -0.115 0.000 1.006 518 G CA 0.239 45.298 45.100 -0.067 0.000 0.620 518 G HN 0.459 nan 8.290 nan 0.000 0.511 519 V N -0.158 119.680 119.914 -0.127 0.000 2.283 519 V HA 0.342 4.463 4.120 0.003 0.000 0.243 519 V C 1.193 177.017 176.094 -0.449 0.000 1.039 519 V CA 1.912 64.057 62.300 -0.259 0.000 1.016 519 V CB -0.378 31.332 31.823 -0.188 0.000 0.650 519 V HN 0.266 nan 8.190 nan 0.000 0.449 520 F N -0.439 119.492 119.950 -0.032 0.000 2.577 520 F HA 0.551 5.080 4.527 0.004 0.000 0.318 520 F C 0.596 176.338 175.800 -0.097 0.000 1.065 520 F CA -0.873 57.083 58.000 -0.074 0.000 0.929 520 F CB 1.576 40.573 39.000 -0.005 0.000 1.237 520 F HN -0.042 nan 8.300 nan 0.000 0.468 521 S N 2.136 117.868 115.700 0.053 0.000 2.600 521 S HA 0.156 4.628 4.470 0.003 0.000 0.265 521 S C 1.224 175.834 174.600 0.015 0.000 1.325 521 S CA -0.618 57.578 58.200 -0.007 0.000 1.002 521 S CB 0.703 63.862 63.200 -0.068 0.000 0.921 521 S HN 0.927 nan 8.310 nan 0.000 0.554 522 M N 1.185 120.790 119.600 0.007 0.000 2.108 522 M HA -0.192 4.290 4.480 0.003 0.000 0.261 522 M C 2.281 178.590 176.300 0.015 0.000 1.066 522 M CA 1.770 57.080 55.300 0.017 0.000 1.107 522 M CB -0.424 32.183 32.600 0.012 0.000 1.356 522 M HN 0.877 nan 8.290 nan 0.000 0.406 523 Q N -0.388 119.407 119.800 -0.008 0.000 2.172 523 Q HA -0.187 4.154 4.340 0.003 0.000 0.200 523 Q C 1.679 177.664 176.000 -0.025 0.000 0.964 523 Q CA 1.398 57.199 55.803 -0.004 0.000 0.855 523 Q CB -0.776 27.959 28.738 -0.006 0.000 0.918 523 Q HN 0.673 nan 8.270 nan 0.000 0.444 524 Q N 0.723 120.446 119.800 -0.128 0.000 2.084 524 Q HA -0.037 4.305 4.340 0.003 0.000 0.202 524 Q C 2.289 178.244 176.000 -0.076 0.000 0.978 524 Q CA 1.106 56.728 55.803 -0.302 0.000 0.844 524 Q CB -0.005 28.390 28.738 -0.572 0.000 0.898 524 Q HN 0.382 nan 8.270 nan 0.000 0.426 525 R N 0.211 120.726 120.500 0.025 0.000 2.096 525 R HA -0.132 4.210 4.340 0.003 0.000 0.235 525 R C 2.330 178.744 176.300 0.191 0.000 1.127 525 R CA 0.924 57.133 56.100 0.182 0.000 0.968 525 R CB -0.172 30.229 30.300 0.167 0.000 0.861 525 R HN 0.255 nan 8.270 nan 0.000 0.440 526 Q N 0.831 120.697 119.800 0.110 0.000 2.124 526 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 526 Q C 1.926 177.978 176.000 0.087 0.000 0.977 526 Q CA 1.907 57.768 55.803 0.096 0.000 0.850 526 Q CB -0.048 28.730 28.738 0.067 0.000 0.901 526 Q HN 0.323 nan 8.270 nan 0.000 0.429 527 A N 0.713 123.594 122.820 0.103 0.000 1.873 527 A HA -0.121 4.201 4.320 0.003 0.000 0.215 527 A C 2.292 179.907 177.584 0.052 0.000 1.186 527 A CA 1.191 53.300 52.037 0.121 0.000 0.616 527 A CB -0.788 18.382 19.000 0.284 0.000 0.823 527 A HN 0.406 nan 8.150 nan 0.000 0.442 528 L N -0.540 120.698 121.223 0.025 0.000 2.127 528 L HA -0.197 4.145 4.340 0.003 0.000 0.211 528 L C 2.893 179.634 176.870 -0.215 0.000 1.089 528 L CA 0.887 55.626 54.840 -0.169 0.000 0.757 528 L CB -0.493 41.344 42.059 -0.370 0.000 0.899 528 L HN 0.433 nan 8.230 nan 0.000 0.434 529 A N -0.835 121.944 122.820 -0.068 0.000 2.178 529 A HA -0.160 4.161 4.320 0.003 0.000 0.218 529 A C 1.995 179.559 177.584 -0.033 0.000 1.157 529 A CA 1.099 53.127 52.037 -0.015 0.000 0.689 529 A CB -0.193 18.877 19.000 0.117 0.000 0.787 529 A HN 0.410 nan 8.150 nan 0.000 0.465 530 Q N -0.512 119.261 119.800 -0.046 0.000 2.319 530 Q HA 0.181 4.523 4.340 0.003 0.000 0.202 530 Q C 0.571 176.527 176.000 -0.074 0.000 0.896 530 Q CA -0.062 55.716 55.803 -0.042 0.000 0.942 530 Q CB -0.547 28.176 28.738 -0.025 0.000 1.083 530 Q HN 0.865 nan 8.270 nan 0.000 0.510 531 I N -0.788 119.713 120.570 -0.115 0.000 2.823 531 I HA 0.440 4.612 4.170 0.003 0.000 0.290 531 I C 0.173 176.224 176.117 -0.110 0.000 1.091 531 I CA -0.395 60.828 61.300 -0.127 0.000 1.365 531 I CB 1.176 39.071 38.000 -0.175 0.000 1.427 531 I HN -0.034 nan 8.210 nan 0.000 0.583 532 S N 3.658 119.296 115.700 -0.103 0.000 2.552 532 S HA 0.363 4.835 4.470 0.003 0.000 0.272 532 S C 0.130 174.669 174.600 -0.103 0.000 1.150 532 S CA -0.776 57.364 58.200 -0.101 0.000 0.849 532 S CB 1.017 64.157 63.200 -0.100 0.000 1.113 532 S HN 0.904 nan 8.310 nan 0.000 0.458 533 L N 1.911 123.062 121.223 -0.120 0.000 2.012 533 L HA 0.202 4.544 4.340 0.003 0.000 0.210 533 L C -1.069 175.738 176.870 -0.107 0.000 1.073 533 L CA 1.864 56.636 54.840 -0.114 0.000 0.748 533 L CB -1.865 40.096 42.059 -0.163 0.000 0.891 533 L HN 0.640 nan 8.230 nan 0.000 0.431 534 P HA -0.195 nan 4.420 nan 0.000 0.215 534 P C 1.578 178.839 177.300 -0.065 0.000 1.157 534 P CA 1.430 64.471 63.100 -0.099 0.000 0.874 534 P CB -0.041 31.582 31.700 -0.128 0.000 0.790 535 R N 0.149 120.606 120.500 -0.071 0.000 2.073 535 R HA -0.069 4.273 4.340 0.003 0.000 0.234 535 R C 2.204 178.472 176.300 -0.054 0.000 1.134 535 R CA 1.526 57.591 56.100 -0.058 0.000 0.952 535 R CB -1.566 28.695 30.300 -0.066 0.000 0.850 535 R HN 0.115 nan 8.270 nan 0.000 0.433 536 I N 0.118 120.651 120.570 -0.062 0.000 2.194 536 I HA -0.317 3.855 4.170 0.003 0.000 0.246 536 I C 2.137 178.229 176.117 -0.041 0.000 1.093 536 I CA 1.515 62.781 61.300 -0.056 0.000 1.355 536 I CB -0.323 37.643 38.000 -0.058 0.000 1.046 536 I HN 0.184 nan 8.210 nan 0.000 0.413 537 I N 0.008 120.556 120.570 -0.036 0.000 2.226 537 I HA -0.330 3.842 4.170 0.003 0.000 0.245 537 I C 2.681 178.791 176.117 -0.011 0.000 1.100 537 I CA 1.241 62.529 61.300 -0.019 0.000 1.374 537 I CB -0.444 37.552 38.000 -0.007 0.000 1.057 537 I HN 0.362 nan 8.210 nan 0.000 0.413 538 c N 0.561 119.155 118.600 -0.011 0.000 2.413 538 c HA -0.179 4.393 4.570 0.003 0.000 0.277 538 c C 2.307 176.389 174.090 -0.014 0.000 1.265 538 c CA 0.839 57.166 56.329 -0.005 0.000 1.752 538 c CB -1.002 41.503 42.510 -0.008 0.000 1.998 538 c HN 0.513 nan 8.230 nan 0.000 0.489 539 D N 0.220 120.604 120.400 -0.026 0.000 2.317 539 D HA -0.015 4.627 4.640 0.003 0.000 0.211 539 D C 1.087 177.370 176.300 -0.028 0.000 0.966 539 D CA 0.896 54.877 54.000 -0.031 0.000 0.876 539 D CB -0.342 40.431 40.800 -0.045 0.000 0.927 539 D HN 0.587 nan 8.370 nan 0.000 0.519 540 N N -0.098 118.587 118.700 -0.025 0.000 2.240 540 N HA 0.027 4.769 4.740 0.003 0.000 0.240 540 N C -0.070 175.426 175.510 -0.023 0.000 1.277 540 N CA 0.132 53.168 53.050 -0.024 0.000 0.873 540 N CB 1.805 40.275 38.487 -0.027 0.000 1.222 540 N HN 0.143 nan 8.380 nan 0.000 0.507 541 T N -5.047 109.497 114.554 -0.018 0.000 2.787 541 T HA 0.453 4.805 4.350 0.003 0.000 0.297 541 T C 0.806 175.499 174.700 -0.013 0.000 1.221 541 T CA -0.623 61.466 62.100 -0.019 0.000 1.006 541 T CB 1.512 70.368 68.868 -0.020 0.000 1.328 541 T HN -0.116 nan 8.240 nan 0.000 0.509 542 G N -0.019 108.771 108.800 -0.017 0.000 3.088 542 G HA2 0.316 4.278 3.960 0.003 0.000 0.212 542 G HA3 0.316 4.278 3.960 0.003 0.000 0.212 542 G C 0.361 175.257 174.900 -0.007 0.000 1.173 542 G CA -0.342 44.751 45.100 -0.012 0.000 0.779 542 G HN 0.764 nan 8.290 nan 0.000 0.540 543 I N 1.883 122.452 120.570 -0.002 0.000 2.396 543 I HA 0.133 4.305 4.170 0.003 0.000 0.289 543 I C 1.513 177.663 176.117 0.056 0.000 1.056 543 I CA -0.083 61.231 61.300 0.023 0.000 1.365 543 I CB 1.585 39.603 38.000 0.030 0.000 1.407 543 I HN 0.080 nan 8.210 nan 0.000 0.509 544 T N -0.488 114.115 114.554 0.081 0.000 3.023 544 T HA 0.134 4.486 4.350 0.003 0.000 0.253 544 T C 0.621 175.395 174.700 0.123 0.000 1.038 544 T CA -0.023 62.126 62.100 0.082 0.000 0.962 544 T CB 0.136 69.041 68.868 0.062 0.000 1.018 544 T HN 0.486 nan 8.240 nan 0.000 0.521 545 T N 2.795 117.472 114.554 0.204 0.000 2.840 545 T HA 0.680 5.032 4.350 0.003 0.000 0.287 545 T C -0.467 174.464 174.700 0.384 0.000 0.991 545 T CA -0.626 61.635 62.100 0.269 0.000 0.964 545 T CB 1.854 70.911 68.868 0.316 0.000 0.954 545 T HN 0.385 nan 8.240 nan 0.000 0.438 546 V N 0.365 120.444 119.914 0.275 0.000 3.141 546 V HA 0.791 4.913 4.120 0.003 0.000 0.312 546 V C 0.123 176.122 176.094 -0.157 0.000 1.157 546 V CA -1.243 61.181 62.300 0.208 0.000 1.041 546 V CB 1.726 33.590 31.823 0.069 0.000 1.071 546 V HN 0.756 nan 8.190 nan 0.000 0.441 547 S N 1.172 116.556 115.700 -0.527 0.000 2.560 547 S HA 0.229 4.701 4.470 0.003 0.000 0.284 547 S C 0.086 174.398 174.600 -0.479 0.000 1.327 547 S CA -0.407 57.222 58.200 -0.951 0.000 1.055 547 S CB -0.099 62.706 63.200 -0.658 0.000 0.868 547 S HN 0.731 nan 8.310 nan 0.000 0.506 548 K N 2.017 122.160 120.400 -0.429 0.000 2.258 548 K HA 0.098 4.420 4.320 0.003 0.000 0.264 548 K C 0.017 176.489 176.600 -0.213 0.000 1.007 548 K CA -0.142 56.002 56.287 -0.239 0.000 0.941 548 K CB 0.256 32.651 32.500 -0.174 0.000 0.966 548 K HN 0.564 nan 8.250 nan 0.000 0.480 549 N N 1.499 120.107 118.700 -0.155 0.000 2.518 549 N HA -0.040 4.702 4.740 0.003 0.000 0.266 549 N C -0.329 175.121 175.510 -0.100 0.000 1.196 549 N CA -0.344 52.624 53.050 -0.137 0.000 0.947 549 N CB 0.384 38.812 38.487 -0.098 0.000 1.098 549 N HN 0.397 nan 8.380 nan 0.000 0.450 550 N N 2.260 120.912 118.700 -0.079 0.000 2.430 550 N HA 0.040 4.782 4.740 0.003 0.000 0.265 550 N C 0.722 176.129 175.510 -0.172 0.000 1.100 550 N CA 0.028 53.021 53.050 -0.095 0.000 0.961 550 N CB 0.652 39.142 38.487 0.006 0.000 1.075 550 N HN 0.626 nan 8.380 nan 0.000 0.478 551 I N 3.471 123.841 120.570 -0.333 0.000 2.423 551 I HA -0.250 3.922 4.170 0.003 0.000 0.254 551 I C 0.868 176.798 176.117 -0.312 0.000 1.151 551 I CA 1.300 62.358 61.300 -0.402 0.000 1.421 551 I CB 0.017 37.693 38.000 -0.540 0.000 1.079 551 I HN 0.504 nan 8.210 nan 0.000 0.431 552 F N -0.614 119.351 119.950 0.025 0.000 2.558 552 F HA -0.079 4.449 4.527 0.003 0.000 0.298 552 F C 2.225 178.044 175.800 0.032 0.000 1.119 552 F CA 0.411 58.445 58.000 0.056 0.000 1.451 552 F CB -0.083 38.979 39.000 0.104 0.000 1.091 552 F HN 0.104 nan 8.300 nan 0.000 0.563 553 M N -0.868 118.805 119.600 0.122 0.000 2.557 553 M HA 0.108 4.590 4.480 0.003 0.000 0.262 553 M C 0.799 177.116 176.300 0.029 0.000 1.168 553 M CA 0.503 55.847 55.300 0.072 0.000 1.194 553 M CB 0.310 32.938 32.600 0.046 0.000 1.311 553 M HN -0.245 nan 8.290 nan 0.000 0.489 554 S N 2.671 118.352 115.700 -0.032 0.000 2.546 554 S HA 0.012 4.484 4.470 0.003 0.000 0.290 554 S C 0.265 174.864 174.600 -0.001 0.000 1.290 554 S CA 0.331 58.491 58.200 -0.068 0.000 1.069 554 S CB 0.046 63.113 63.200 -0.221 0.000 0.846 554 S HN 0.668 nan 8.310 nan 0.000 0.495 555 N N -0.428 118.322 118.700 0.084 0.000 1.958 555 N HA 0.020 4.762 4.740 0.003 0.000 0.223 555 N C -0.755 174.891 175.510 0.227 0.000 1.395 555 N CA -0.305 52.842 53.050 0.162 0.000 0.737 555 N CB 0.342 38.884 38.487 0.093 0.000 1.155 555 N HN 0.320 nan 8.380 nan 0.000 0.529 556 S N 0.469 116.335 115.700 0.278 0.000 2.640 556 S HA 0.426 4.898 4.470 0.003 0.000 0.320 556 S C -1.647 173.116 174.600 0.271 0.000 1.097 556 S CA -0.588 57.738 58.200 0.209 0.000 1.092 556 S CB 0.321 63.580 63.200 0.098 0.000 0.988 556 S HN 0.284 nan 8.310 nan 0.000 0.470 557 Y N 6.975 127.196 120.300 -0.132 0.000 2.323 557 Y HA 0.574 5.125 4.550 0.003 0.000 0.331 557 Y C -1.334 174.423 175.900 -0.238 0.000 1.092 557 Y CA -1.643 56.159 58.100 -0.496 0.000 1.150 557 Y CB 1.336 39.081 38.460 -1.193 0.000 1.200 557 Y HN 0.566 nan 8.280 nan 0.000 0.472 558 P HA 0.072 nan 4.420 nan 0.000 0.261 558 P C 1.079 178.200 177.300 -0.300 0.000 1.268 558 P CA 0.295 62.724 63.100 -1.119 0.000 0.833 558 P CB 0.213 31.167 31.700 -1.243 0.000 1.231 559 R N 1.436 121.852 120.500 -0.141 0.000 2.119 559 R HA -0.144 4.198 4.340 0.003 0.000 0.246 559 R C 0.398 176.709 176.300 0.017 0.000 1.146 559 R CA 1.863 57.936 56.100 -0.045 0.000 0.962 559 R CB -0.227 30.060 30.300 -0.021 0.000 0.863 559 R HN 0.056 nan 8.270 nan 0.000 0.442 560 D N -1.001 119.482 120.400 0.138 0.000 2.388 560 D HA 0.116 4.757 4.640 0.003 0.000 0.221 560 D C -0.697 175.479 176.300 -0.207 0.000 1.133 560 D CA 0.251 54.253 54.000 0.003 0.000 0.831 560 D CB 0.106 40.895 40.800 -0.018 0.000 0.962 560 D HN 0.064 nan 8.370 nan 0.000 0.502 561 F N 0.380 120.252 119.950 -0.131 0.000 2.538 561 F HA 0.483 5.012 4.527 0.003 0.000 0.325 561 F C 0.439 176.184 175.800 -0.090 0.000 1.066 561 F CA -1.185 56.750 58.000 -0.108 0.000 0.946 561 F CB 1.922 40.851 39.000 -0.118 0.000 1.199 561 F HN -0.299 nan 8.300 nan 0.000 0.473 562 V N -0.962 118.985 119.914 0.055 0.000 3.159 562 V HA 0.591 4.713 4.120 0.003 0.000 0.308 562 V C -1.063 175.068 176.094 0.063 0.000 1.190 562 V CA -1.199 61.118 62.300 0.030 0.000 1.037 562 V CB 1.743 33.551 31.823 -0.025 0.000 1.060 562 V HN 0.622 nan 8.190 nan 0.000 0.437 563 N N 0.081 118.808 118.700 0.045 0.000 2.530 563 N HA 0.295 5.037 4.740 0.003 0.000 0.273 563 N C 0.963 176.493 175.510 0.032 0.000 1.173 563 N CA -0.209 52.873 53.050 0.052 0.000 0.967 563 N CB 1.221 39.731 38.487 0.039 0.000 1.109 563 N HN 0.898 nan 8.380 nan 0.000 0.453 564 c N 0.220 118.843 118.600 0.039 0.000 2.411 564 c HA -0.142 4.430 4.570 0.003 0.000 0.279 564 c C 2.542 176.636 174.090 0.006 0.000 1.288 564 c CA 1.347 57.687 56.329 0.019 0.000 1.764 564 c CB -1.238 41.287 42.510 0.024 0.000 1.974 564 c HN 0.860 nan 8.230 nan 0.000 0.498 565 S N 0.584 116.290 115.700 0.010 0.000 2.500 565 S HA -0.146 4.326 4.470 0.003 0.000 0.239 565 S C 1.398 175.996 174.600 -0.002 0.000 0.989 565 S CA 1.715 59.916 58.200 0.003 0.000 0.951 565 S CB -0.864 62.340 63.200 0.007 0.000 0.759 565 S HN 0.809 nan 8.310 nan 0.000 0.523 566 T N -0.637 113.914 114.554 -0.004 0.000 3.086 566 T HA 0.398 4.750 4.350 0.003 0.000 0.250 566 T C 0.310 175.000 174.700 -0.017 0.000 1.074 566 T CA -0.452 61.643 62.100 -0.009 0.000 0.988 566 T CB -0.458 68.404 68.868 -0.010 0.000 0.988 566 T HN 0.378 nan 8.240 nan 0.000 0.530 567 L N 3.368 124.580 121.223 -0.019 0.000 2.277 567 L HA 0.463 4.805 4.340 0.003 0.000 0.284 567 L C -2.390 174.463 176.870 -0.027 0.000 1.028 567 L CA -2.417 52.406 54.840 -0.028 0.000 0.835 567 L CB 0.926 42.964 42.059 -0.035 0.000 1.215 567 L HN -0.038 nan 8.230 nan 0.000 0.425 568 P HA 0.095 nan 4.420 nan 0.000 0.267 568 P C -0.165 177.115 177.300 -0.034 0.000 1.205 568 P CA -0.111 62.974 63.100 -0.024 0.000 0.765 568 P CB 1.168 32.857 31.700 -0.018 0.000 0.828 569 A N 4.023 126.821 122.820 -0.037 0.000 2.327 569 A HA 0.237 4.559 4.320 0.003 0.000 0.255 569 A C 0.142 177.691 177.584 -0.058 0.000 1.099 569 A CA -0.548 51.458 52.037 -0.051 0.000 0.801 569 A CB -0.164 18.806 19.000 -0.051 0.000 1.062 569 A HN 0.627 nan 8.150 nan 0.000 0.496 570 L N 1.185 122.358 121.223 -0.084 0.000 2.477 570 L HA 0.159 4.501 4.340 0.003 0.000 0.272 570 L C 0.184 176.998 176.870 -0.093 0.000 1.157 570 L CA 0.147 54.926 54.840 -0.101 0.000 0.889 570 L CB -0.202 41.758 42.059 -0.164 0.000 1.158 570 L HN 0.694 nan 8.230 nan 0.000 0.473 571 N N 5.083 123.759 118.700 -0.040 0.000 2.415 571 N HA 0.142 4.884 4.740 0.003 0.000 0.246 571 N C 0.219 175.749 175.510 0.033 0.000 1.078 571 N CA -0.046 53.002 53.050 -0.005 0.000 0.942 571 N CB 0.444 38.950 38.487 0.031 0.000 1.140 571 N HN 0.794 nan 8.380 nan 0.000 0.501 572 L N 2.623 123.825 121.223 -0.035 0.000 2.612 572 L HA 0.172 4.514 4.340 0.003 0.000 0.230 572 L C 1.990 179.006 176.870 0.244 0.000 1.140 572 L CA -0.042 54.792 54.840 -0.010 0.000 0.896 572 L CB -0.292 41.607 42.059 -0.266 0.000 1.065 572 L HN 0.571 nan 8.230 nan 0.000 0.447 573 A N 0.776 123.696 122.820 0.168 0.000 1.927 573 A HA -0.272 4.049 4.320 0.003 0.000 0.220 573 A C 2.452 180.145 177.584 0.181 0.000 1.185 573 A CA 2.273 54.389 52.037 0.132 0.000 0.639 573 A CB -0.610 18.438 19.000 0.080 0.000 0.820 573 A HN 0.538 nan 8.150 nan 0.000 0.451 574 S N -2.351 113.497 115.700 0.247 0.000 2.595 574 S HA -0.093 4.379 4.470 0.003 0.000 0.235 574 S C 1.353 176.007 174.600 0.091 0.000 0.974 574 S CA 0.337 58.610 58.200 0.121 0.000 0.942 574 S CB -0.593 62.617 63.200 0.018 0.000 0.766 574 S HN 0.717 nan 8.310 nan 0.000 0.536 575 W N 1.690 123.018 121.300 0.045 0.000 3.290 575 W HA 0.323 4.985 4.660 0.003 0.000 0.287 575 W C 0.969 177.469 176.519 -0.031 0.000 1.288 575 W CA -0.739 56.655 57.345 0.083 0.000 1.725 575 W CB 0.021 29.548 29.460 0.111 0.000 1.103 575 W HN 0.261 nan 8.180 nan 0.000 0.670 576 R N 2.238 122.803 120.500 0.108 0.000 2.458 576 R HA -0.081 4.261 4.340 0.003 0.000 0.303 576 R C 1.115 177.397 176.300 -0.029 0.000 1.013 576 R CA 0.798 56.877 56.100 -0.035 0.000 1.026 576 R CB 0.475 30.764 30.300 -0.019 0.000 0.948 576 R HN 0.066 nan 8.270 nan 0.000 0.417 577 E N 3.917 124.060 120.200 -0.095 0.000 2.170 577 E HA 0.029 4.381 4.350 0.003 0.000 0.191 577 E C 0.384 176.984 176.600 -0.000 0.000 0.981 577 E CA 0.717 57.120 56.400 0.005 0.000 0.830 577 E CB 0.109 29.830 29.700 0.035 0.000 0.775 577 E HN 0.847 nan 8.360 nan 0.000 0.470 578 A N 0.000 122.796 122.820 -0.040 0.000 2.254 578 A HA 0.000 4.322 4.320 0.003 0.000 0.244 578 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 578 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486