REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cxp_1_C DATA FIRST_RESID 113 DATA SEQUENCE VNcETScVQQ PPcFPLKIPP NDPRIKNQAD cIPFFRSXPA CPGSNITIRN DATA SEQUENCE QINALTSFVD ASMVYGSEEP LARNLRNMSN QLGLLAVNQR FQDNGRALLP DATA SEQUENCE FDNLHDDPcL LTNRSARIPc FLAGDTRSSE MPELTSMHTL LLREHNRLAT DATA SEQUENCE ELKSLNPRWD GERLYQEARK IVGAMVQIIT YRDYLPLVLG PTAMRKYLPT DATA SEQUENCE YRSYNDSVDP RIANVFTNAF RYGHTLIQPF MFRLDNRYQP MEPNPRVPLS DATA SEQUENCE RVFFASWRVV LEGGIDPILR GLMATPAKLN RQNQIAVDEI RERLFEQVMR DATA SEQUENCE IGLDLPALNM QRSRDHGLPG YNAWRRFcGL PQPETVGQLG TVLRNLKLAR DATA SEQUENCE KLMEQYGTPN NIDIWMGGVS EPLKRKGRVG PLLAcIIGTQ FRKLRDGDRF DATA SEQUENCE WWENEGVFSM QQRQALAQIS LPRIIcDNTG ITTVSKNNIF MSNSYPRDFV DATA SEQUENCE NcSTLPALNL ASWREA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 113 V HA 0.000 nan 4.120 nan 0.000 0.244 113 V C 0.000 176.091 176.094 -0.006 0.000 1.182 113 V CA 0.000 62.305 62.300 0.008 0.000 1.235 113 V CB 0.000 31.839 31.823 0.027 0.000 1.184 114 N N 0.018 118.726 118.700 0.014 0.000 2.408 114 N HA -0.166 4.552 4.740 -0.036 0.000 0.293 114 N C 0.363 175.785 175.510 -0.146 0.000 1.433 114 N CA 0.832 53.886 53.050 0.007 0.000 0.637 114 N CB -0.922 37.587 38.487 0.036 0.000 0.941 114 N HN 0.790 nan 8.380 nan 0.000 0.499 115 c N 2.023 120.353 118.600 -0.450 0.000 2.437 115 c HA -0.060 4.489 4.570 -0.036 0.000 0.283 115 c C 2.122 175.946 174.090 -0.442 0.000 1.424 115 c CA 0.502 56.431 56.329 -0.667 0.000 1.782 115 c CB -0.646 40.993 42.510 -1.451 0.000 1.833 115 c HN 0.682 nan 8.230 nan 0.000 0.532 116 E N 0.526 120.587 120.200 -0.232 0.000 2.299 116 E HA -0.096 4.232 4.350 -0.036 0.000 0.193 116 E C 1.976 178.561 176.600 -0.026 0.000 0.998 116 E CA 1.533 57.915 56.400 -0.029 0.000 0.851 116 E CB 0.084 29.855 29.700 0.117 0.000 0.795 116 E HN 0.845 nan 8.360 nan 0.000 0.492 117 T N -2.689 111.841 114.554 -0.041 0.000 3.043 117 T HA 0.144 4.472 4.350 -0.036 0.000 0.272 117 T C 0.407 175.088 174.700 -0.032 0.000 0.990 117 T CA -0.138 61.948 62.100 -0.023 0.000 0.897 117 T CB 0.593 69.456 68.868 -0.008 0.000 1.111 117 T HN 0.033 nan 8.240 nan 0.000 0.529 118 S N -1.039 114.630 115.700 -0.051 0.000 2.651 118 S HA 0.539 4.988 4.470 -0.036 0.000 0.279 118 S C -0.087 174.483 174.600 -0.051 0.000 1.148 118 S CA -0.708 57.467 58.200 -0.042 0.000 0.837 118 S CB 1.474 64.654 63.200 -0.034 0.000 1.138 118 S HN 0.187 nan 8.310 nan 0.000 0.478 119 c N 1.699 120.277 118.600 -0.037 0.000 3.000 119 c HA 0.446 4.995 4.570 -0.036 0.000 0.286 119 c C 0.283 174.359 174.090 -0.023 0.000 1.343 119 c CA -0.347 55.960 56.329 -0.036 0.000 1.742 119 c CB -1.138 41.352 42.510 -0.033 0.000 2.200 119 c HN 0.659 nan 8.230 nan 0.000 0.621 120 V N 2.249 122.151 119.914 -0.020 0.000 2.529 120 V HA 0.031 4.129 4.120 -0.036 0.000 0.292 120 V C 0.514 176.613 176.094 0.008 0.000 1.028 120 V CA 0.537 62.833 62.300 -0.005 0.000 1.074 120 V CB 0.641 32.461 31.823 -0.005 0.000 0.958 120 V HN 0.510 nan 8.190 nan 0.000 0.481 121 Q N 5.894 125.710 119.800 0.028 0.000 2.472 121 Q HA 0.306 4.625 4.340 -0.036 0.000 0.227 121 Q C -0.268 175.763 176.000 0.052 0.000 1.156 121 Q CA -0.296 55.545 55.803 0.063 0.000 0.924 121 Q CB 0.295 29.089 28.738 0.093 0.000 1.354 121 Q HN 0.897 nan 8.270 nan 0.000 0.525 122 Q N 2.184 122.012 119.800 0.047 0.000 2.377 122 Q HA 0.591 4.909 4.340 -0.036 0.000 0.279 122 Q C -2.848 173.180 176.000 0.046 0.000 1.049 122 Q CA -2.547 53.278 55.803 0.037 0.000 0.825 122 Q CB 1.483 30.235 28.738 0.024 0.000 1.401 122 Q HN 0.246 nan 8.270 nan 0.000 0.404 123 P HA -0.041 nan 4.420 nan 0.000 0.263 123 P C -2.001 175.339 177.300 0.066 0.000 1.175 123 P CA -0.315 62.820 63.100 0.059 0.000 0.761 123 P CB 0.177 31.903 31.700 0.043 0.000 0.794 124 P HA 0.149 nan 4.420 nan 0.000 0.254 124 P C -0.854 176.548 177.300 0.171 0.000 1.620 124 P CA -0.015 63.169 63.100 0.139 0.000 1.050 124 P CB -0.017 31.791 31.700 0.181 0.000 1.539 125 c N 0.365 119.032 118.600 0.113 0.000 2.405 125 c HA 0.513 5.061 4.570 -0.036 0.000 0.365 125 c C 0.255 174.515 174.090 0.284 0.000 1.233 125 c CA -0.396 56.004 56.329 0.119 0.000 2.230 125 c CB -0.404 42.092 42.510 -0.023 0.000 2.443 125 c HN 0.312 nan 8.230 nan 0.000 0.556 126 F N 4.758 124.817 119.950 0.181 0.000 2.593 126 F HA 0.365 4.865 4.527 -0.045 0.000 0.336 126 F C -2.322 173.458 175.800 -0.032 0.000 1.491 126 F CA -3.090 54.948 58.000 0.063 0.000 1.114 126 F CB 0.338 39.361 39.000 0.039 0.000 1.468 126 F HN 0.408 nan 8.300 nan 0.000 0.579 127 P HA -0.002 nan 4.420 nan 0.000 0.265 127 P C -0.379 176.714 177.300 -0.345 0.000 1.193 127 P CA -0.057 62.962 63.100 -0.135 0.000 0.765 127 P CB 1.175 32.833 31.700 -0.069 0.000 0.823 128 L N 3.787 124.815 121.223 -0.325 0.000 2.418 128 L HA 0.129 4.447 4.340 -0.036 0.000 0.274 128 L C 1.328 178.069 176.870 -0.215 0.000 1.135 128 L CA 0.594 55.225 54.840 -0.349 0.000 0.870 128 L CB -0.557 41.346 42.059 -0.260 0.000 1.154 128 L HN 0.260 nan 8.230 nan 0.000 0.462 129 K N 3.513 123.789 120.400 -0.207 0.000 2.295 129 K HA 0.343 4.642 4.320 -0.036 0.000 0.270 129 K C -0.440 176.095 176.600 -0.108 0.000 1.011 129 K CA -0.447 55.763 56.287 -0.127 0.000 0.953 129 K CB 0.748 33.186 32.500 -0.103 0.000 0.956 129 K HN 0.330 nan 8.250 nan 0.000 0.477 130 I N 4.880 125.403 120.570 -0.079 0.000 2.359 130 I HA 0.242 4.390 4.170 -0.036 0.000 0.294 130 I C -1.825 174.257 176.117 -0.058 0.000 0.987 130 I CA -3.027 58.232 61.300 -0.068 0.000 1.225 130 I CB 0.673 38.640 38.000 -0.055 0.000 1.366 130 I HN 0.486 nan 8.210 nan 0.000 0.466 131 P HA 0.310 nan 4.420 nan 0.000 0.274 131 P C -2.765 174.511 177.300 -0.040 0.000 1.237 131 P CA -1.591 61.478 63.100 -0.051 0.000 0.793 131 P CB -0.220 31.447 31.700 -0.056 0.000 0.977 132 P HA 0.076 nan 4.420 nan 0.000 0.268 132 P C -0.236 177.048 177.300 -0.026 0.000 1.205 132 P CA 0.419 63.502 63.100 -0.027 0.000 0.771 132 P CB -0.309 31.377 31.700 -0.024 0.000 0.858 133 N N -1.033 117.653 118.700 -0.022 0.000 2.776 133 N HA -0.190 4.529 4.740 -0.036 0.000 0.250 133 N C -0.145 175.352 175.510 -0.022 0.000 1.112 133 N CA 0.452 53.490 53.050 -0.020 0.000 0.733 133 N CB -1.361 37.115 38.487 -0.018 0.000 1.097 133 N HN 0.585 nan 8.380 nan 0.000 0.558 134 D N 0.735 121.119 120.400 -0.026 0.000 2.488 134 D HA -0.030 4.589 4.640 -0.036 0.000 0.238 134 D C -0.973 175.314 176.300 -0.022 0.000 1.138 134 D CA -0.977 53.006 54.000 -0.028 0.000 0.873 134 D CB 0.885 41.665 40.800 -0.033 0.000 1.183 134 D HN 0.137 nan 8.370 nan 0.000 0.458 135 P HA -0.048 nan 4.420 nan 0.000 0.233 135 P C 0.969 178.260 177.300 -0.015 0.000 1.167 135 P CA 0.770 63.860 63.100 -0.016 0.000 0.770 135 P CB 0.542 32.234 31.700 -0.014 0.000 0.837 136 R N -0.288 120.201 120.500 -0.019 0.000 2.191 136 R HA 0.259 4.577 4.340 -0.036 0.000 0.187 136 R C 0.885 177.174 176.300 -0.018 0.000 1.078 136 R CA 0.071 56.161 56.100 -0.017 0.000 1.139 136 R CB 0.153 30.442 30.300 -0.019 0.000 1.120 136 R HN -0.028 nan 8.270 nan 0.000 0.536 137 I N 3.332 123.888 120.570 -0.023 0.000 2.256 137 I HA 0.105 4.253 4.170 -0.036 0.000 0.294 137 I C 0.556 176.659 176.117 -0.023 0.000 1.127 137 I CA -0.311 60.974 61.300 -0.024 0.000 1.247 137 I CB 1.341 39.323 38.000 -0.031 0.000 1.460 137 I HN 0.108 nan 8.210 nan 0.000 0.511 138 K N 3.339 123.728 120.400 -0.018 0.000 2.155 138 K HA -0.004 4.294 4.320 -0.036 0.000 0.203 138 K C 0.222 176.812 176.600 -0.017 0.000 1.052 138 K CA 0.739 57.016 56.287 -0.017 0.000 0.948 138 K CB -0.280 32.212 32.500 -0.013 0.000 0.728 138 K HN 0.547 nan 8.250 nan 0.000 0.448 139 N N 2.288 120.978 118.700 -0.017 0.000 2.402 139 N HA 0.006 4.725 4.740 -0.036 0.000 0.259 139 N C 0.646 176.143 175.510 -0.022 0.000 1.167 139 N CA -0.084 52.956 53.050 -0.018 0.000 0.949 139 N CB 0.848 39.325 38.487 -0.016 0.000 1.212 139 N HN 0.098 nan 8.380 nan 0.000 0.493 140 Q N 2.262 122.049 119.800 -0.022 0.000 2.508 140 Q HA -0.087 4.231 4.340 -0.036 0.000 0.214 140 Q C 1.092 177.075 176.000 -0.028 0.000 0.979 140 Q CA 0.719 56.506 55.803 -0.026 0.000 0.911 140 Q CB 0.146 28.870 28.738 -0.024 0.000 0.969 140 Q HN 0.787 nan 8.270 nan 0.000 0.504 141 A N -0.191 122.615 122.820 -0.024 0.000 2.267 141 A HA 0.056 4.355 4.320 -0.036 0.000 0.213 141 A C 0.375 177.943 177.584 -0.027 0.000 1.192 141 A CA -0.050 51.973 52.037 -0.023 0.000 0.851 141 A CB 0.250 19.239 19.000 -0.018 0.000 0.881 141 A HN 0.269 nan 8.150 nan 0.000 0.494 142 D N -0.508 119.874 120.400 -0.029 0.000 2.342 142 D HA 0.471 5.090 4.640 -0.036 0.000 0.284 142 D C 0.601 176.875 176.300 -0.042 0.000 1.198 142 D CA 0.777 54.758 54.000 -0.031 0.000 1.061 142 D CB 0.413 41.197 40.800 -0.027 0.000 1.130 142 D HN 0.608 nan 8.370 nan 0.000 0.541 143 c N -2.143 116.430 118.600 -0.045 0.000 3.216 143 c HA 0.605 5.153 4.570 -0.036 0.000 0.346 143 c C -1.272 172.785 174.090 -0.056 0.000 1.384 143 c CA -1.049 55.243 56.329 -0.061 0.000 1.208 143 c CB -0.109 42.361 42.510 -0.067 0.000 1.483 143 c HN 0.487 nan 8.230 nan 0.000 0.453 144 I N 2.114 122.643 120.570 -0.069 0.000 2.354 144 I HA 0.431 4.580 4.170 -0.036 0.000 0.292 144 I C -2.221 173.884 176.117 -0.021 0.000 0.989 144 I CA -1.894 59.378 61.300 -0.046 0.000 1.188 144 I CB 1.905 39.870 38.000 -0.059 0.000 1.342 144 I HN 0.467 nan 8.210 nan 0.000 0.457 145 P HA 0.023 nan 4.420 nan 0.000 0.264 145 P C -1.097 176.276 177.300 0.122 0.000 1.183 145 P CA 0.459 63.565 63.100 0.010 0.000 0.763 145 P CB 0.211 31.922 31.700 0.019 0.000 0.807 146 F N 3.557 123.440 119.950 -0.111 0.000 2.670 146 F HA 0.434 4.951 4.527 -0.016 0.000 0.332 146 F C -1.787 174.010 175.800 -0.005 0.000 1.179 146 F CA -0.759 57.239 58.000 -0.002 0.000 1.076 146 F CB 0.847 39.822 39.000 -0.041 0.000 1.322 146 F HN 0.062 nan 8.300 nan 0.000 0.515 147 F N 5.245 125.094 119.950 -0.168 0.000 2.420 147 F HA 0.580 5.086 4.527 -0.035 0.000 0.342 147 F C 0.581 176.280 175.800 -0.169 0.000 1.113 147 F CA -0.717 57.249 58.000 -0.057 0.000 1.059 147 F CB 1.295 40.242 39.000 -0.087 0.000 1.128 147 F HN 0.274 nan 8.300 nan 0.000 0.475 148 R N 1.575 122.284 120.500 0.348 0.000 2.643 148 R HA 0.232 4.551 4.340 -0.036 0.000 0.270 148 R C 0.361 176.768 176.300 0.179 0.000 1.061 148 R CA -0.257 56.057 56.100 0.357 0.000 1.107 148 R CB 0.565 31.055 30.300 0.317 0.000 0.999 148 R HN 0.656 nan 8.270 nan 0.000 0.460 152 A N 0.684 123.492 122.820 -0.020 0.000 1.933 152 A HA 0.011 4.309 4.320 -0.036 0.000 0.218 152 A C 0.982 178.564 177.584 -0.004 0.000 1.175 152 A CA 1.714 53.744 52.037 -0.011 0.000 0.628 152 A CB -0.425 18.568 19.000 -0.012 0.000 0.814 152 A HN 0.724 nan 8.150 nan 0.000 0.444 153 C N 1.214 120.512 119.300 -0.004 0.000 2.816 153 C HA 0.559 4.997 4.460 -0.036 0.000 0.255 153 C C -2.851 172.139 174.990 0.001 0.000 1.141 153 C CA -2.611 56.407 59.018 -0.000 0.000 1.554 153 C CB -0.644 27.096 27.740 0.000 0.000 1.778 153 C HN 0.285 nan 8.230 nan 0.000 0.429 154 P HA 0.206 nan 4.420 nan 0.000 0.260 154 P C 0.951 178.254 177.300 0.006 0.000 1.172 154 P CA 1.922 65.025 63.100 0.006 0.000 0.760 154 P CB 0.320 32.025 31.700 0.008 0.000 0.773 155 G N 2.064 110.868 108.800 0.006 0.000 2.168 155 G HA2 -0.280 3.659 3.960 -0.036 0.000 0.257 155 G HA3 -0.280 3.659 3.960 -0.036 0.000 0.257 155 G C 0.471 175.373 174.900 0.003 0.000 0.997 155 G CA 0.287 45.391 45.100 0.005 0.000 0.708 155 G HN 0.759 nan 8.290 nan 0.000 0.520 156 S N -0.402 115.299 115.700 0.002 0.000 2.565 156 S HA 0.459 4.907 4.470 -0.036 0.000 0.276 156 S C 1.035 175.634 174.600 -0.000 0.000 1.326 156 S CA -0.184 58.017 58.200 0.001 0.000 1.045 156 S CB 0.478 63.678 63.200 0.001 0.000 0.918 156 S HN 0.280 nan 8.310 nan 0.000 0.505 157 N N 3.930 122.631 118.700 0.000 0.000 2.273 157 N HA 0.346 5.065 4.740 -0.036 0.000 0.231 157 N C 0.338 175.848 175.510 -0.000 0.000 1.134 157 N CA 0.123 53.173 53.050 -0.000 0.000 0.856 157 N CB 0.215 38.702 38.487 0.000 0.000 1.068 157 N HN 0.605 nan 8.380 nan 0.000 0.510 158 I N -0.989 119.581 120.570 0.000 0.000 4.046 158 I HA -0.004 4.145 4.170 -0.036 0.000 0.285 158 I C 0.664 176.781 176.117 0.001 0.000 1.183 158 I CA 0.289 61.589 61.300 0.001 0.000 1.337 158 I CB 0.204 38.205 38.000 0.002 0.000 1.478 158 I HN -0.035 nan 8.210 nan 0.000 0.452 159 T N 1.448 116.002 114.554 0.001 0.000 2.918 159 T HA 0.408 4.737 4.350 -0.036 0.000 0.302 159 T C -0.049 174.650 174.700 -0.001 0.000 1.045 159 T CA -0.291 61.809 62.100 0.001 0.000 1.114 159 T CB 0.760 69.628 68.868 0.001 0.000 0.965 159 T HN 0.048 nan 8.240 nan 0.000 0.540 160 I N 2.776 123.346 120.570 0.000 0.000 2.436 160 I HA 0.202 4.350 4.170 -0.036 0.000 0.289 160 I C 1.328 177.443 176.117 -0.003 0.000 1.083 160 I CA -0.624 60.676 61.300 -0.000 0.000 1.372 160 I CB 0.431 38.432 38.000 0.003 0.000 1.408 160 I HN 0.682 nan 8.210 nan 0.000 0.516 161 R N 5.074 125.570 120.500 -0.006 0.000 2.523 161 R HA -0.058 4.260 4.340 -0.036 0.000 0.281 161 R C -0.454 175.833 176.300 -0.022 0.000 0.969 161 R CA 0.626 56.717 56.100 -0.014 0.000 1.093 161 R CB 0.255 30.546 30.300 -0.016 0.000 0.917 161 R HN 0.641 nan 8.270 nan 0.000 0.408 162 N N 1.605 120.284 118.700 -0.035 0.000 2.455 162 N HA 0.238 4.957 4.740 -0.036 0.000 0.278 162 N C -1.644 173.809 175.510 -0.095 0.000 1.291 162 N CA -0.632 52.385 53.050 -0.056 0.000 0.780 162 N CB 1.824 40.296 38.487 -0.025 0.000 1.520 162 N HN 0.462 nan 8.380 nan 0.000 0.486 163 Q N 0.137 119.846 119.800 -0.152 0.000 2.252 163 Q HA 0.642 4.960 4.340 -0.036 0.000 0.256 163 Q C -0.493 175.466 176.000 -0.068 0.000 1.020 163 Q CA -0.407 55.292 55.803 -0.172 0.000 0.913 163 Q CB 1.633 30.110 28.738 -0.436 0.000 1.286 163 Q HN 0.527 nan 8.270 nan 0.000 0.480 164 I N 0.923 121.474 120.570 -0.033 0.000 2.474 164 I HA 0.346 4.494 4.170 -0.036 0.000 0.294 164 I C -0.554 175.577 176.117 0.023 0.000 1.005 164 I CA -1.019 60.280 61.300 -0.001 0.000 1.113 164 I CB 1.676 39.676 38.000 0.001 0.000 1.289 164 I HN 0.432 nan 8.210 nan 0.000 0.436 165 N N 3.986 122.700 118.700 0.023 0.000 2.426 165 N HA 0.348 5.066 4.740 -0.036 0.000 0.257 165 N C 0.363 175.889 175.510 0.027 0.000 1.002 165 N CA -0.203 52.866 53.050 0.031 0.000 0.942 165 N CB 1.889 40.384 38.487 0.014 0.000 1.112 165 N HN 0.753 nan 8.380 nan 0.000 0.499 166 A N 4.334 127.176 122.820 0.036 0.000 2.208 166 A HA 0.193 4.491 4.320 -0.036 0.000 0.209 166 A C 0.664 178.274 177.584 0.044 0.000 1.161 166 A CA 0.519 52.577 52.037 0.035 0.000 0.782 166 A CB -0.090 18.931 19.000 0.034 0.000 0.816 166 A HN 0.619 nan 8.150 nan 0.000 0.477 167 L N -0.518 120.732 121.223 0.045 0.000 2.313 167 L HA 0.396 4.714 4.340 -0.036 0.000 0.268 167 L C 0.579 177.472 176.870 0.039 0.000 1.010 167 L CA -0.837 54.036 54.840 0.055 0.000 0.814 167 L CB 1.641 43.740 42.059 0.065 0.000 1.304 167 L HN 0.194 nan 8.230 nan 0.000 0.441 168 T N -2.627 111.967 114.554 0.066 0.000 2.901 168 T HA 0.063 4.392 4.350 -0.036 0.000 0.301 168 T C 1.120 175.792 174.700 -0.046 0.000 1.012 168 T CA -0.154 61.980 62.100 0.056 0.000 1.135 168 T CB 1.177 70.162 68.868 0.195 0.000 0.936 168 T HN 0.764 nan 8.240 nan 0.000 0.539 169 S N 2.482 118.024 115.700 -0.264 0.000 2.423 169 S HA 0.030 4.479 4.470 -0.036 0.000 0.231 169 S C 0.464 174.866 174.600 -0.331 0.000 1.014 169 S CA -0.251 57.735 58.200 -0.357 0.000 0.965 169 S CB -0.837 62.063 63.200 -0.500 0.000 0.785 169 S HN 0.641 nan 8.310 nan 0.000 0.495 170 F N 2.143 122.135 119.950 0.070 0.000 2.553 170 F HA 0.270 4.776 4.527 -0.035 0.000 0.356 170 F C 0.660 176.553 175.800 0.156 0.000 1.142 170 F CA -1.084 56.991 58.000 0.126 0.000 1.322 170 F CB 0.266 39.357 39.000 0.152 0.000 1.126 170 F HN -0.171 nan 8.300 nan 0.000 0.599 171 V N 3.074 123.239 119.914 0.418 0.000 2.302 171 V HA 0.069 4.167 4.120 -0.036 0.000 0.244 171 V C -0.014 176.286 176.094 0.342 0.000 1.160 171 V CA 0.066 62.596 62.300 0.384 0.000 1.127 171 V CB -0.809 31.334 31.823 0.533 0.000 1.253 171 V HN 0.795 nan 8.190 nan 0.000 0.496 172 D N 2.927 123.495 120.400 0.280 0.000 2.582 172 D HA 0.269 4.887 4.640 -0.036 0.000 0.246 172 D C 0.874 177.306 176.300 0.221 0.000 1.334 172 D CA 0.109 54.242 54.000 0.222 0.000 0.805 172 D CB 0.363 41.290 40.800 0.212 0.000 1.087 172 D HN 0.604 nan 8.370 nan 0.000 0.499 173 A N 0.879 123.829 122.820 0.217 0.000 2.832 173 A HA -0.259 4.039 4.320 -0.036 0.000 0.280 173 A C 1.791 179.521 177.584 0.243 0.000 1.464 173 A CA 1.213 53.375 52.037 0.209 0.000 0.804 173 A CB -2.622 16.541 19.000 0.273 0.000 1.020 173 A HN 0.816 nan 8.150 nan 0.000 0.563 174 S N -0.401 115.429 115.700 0.215 0.000 2.469 174 S HA -0.194 4.254 4.470 -0.036 0.000 0.238 174 S C 1.864 176.550 174.600 0.144 0.000 0.998 174 S CA 1.466 59.789 58.200 0.204 0.000 0.957 174 S CB -0.549 62.755 63.200 0.174 0.000 0.764 174 S HN 1.560 nan 8.310 nan 0.000 0.514 175 M N 0.967 120.635 119.600 0.112 0.000 2.460 175 M HA 0.114 4.572 4.480 -0.036 0.000 0.263 175 M C 1.553 177.927 176.300 0.124 0.000 1.071 175 M CA 1.030 56.413 55.300 0.138 0.000 1.096 175 M CB -1.400 31.253 32.600 0.089 0.000 1.408 175 M HN 0.238 nan 8.290 nan 0.000 0.463 176 V N -0.272 119.606 119.914 -0.061 0.000 2.581 176 V HA -0.111 3.987 4.120 -0.036 0.000 0.240 176 V C 1.843 177.688 176.094 -0.415 0.000 1.054 176 V CA 1.107 63.221 62.300 -0.310 0.000 1.076 176 V CB -0.834 30.575 31.823 -0.690 0.000 0.748 176 V HN 0.288 nan 8.190 nan 0.000 0.474 177 Y N 0.967 121.301 120.300 0.057 0.000 2.510 177 Y HA 0.521 5.049 4.550 -0.036 0.000 0.273 177 Y C 1.404 177.356 175.900 0.086 0.000 1.119 177 Y CA 0.395 58.537 58.100 0.070 0.000 1.286 177 Y CB -0.173 38.321 38.460 0.056 0.000 1.061 177 Y HN 0.349 nan 8.280 nan 0.000 0.542 178 G N -0.366 108.538 108.800 0.173 0.000 2.692 178 G HA2 -0.148 3.791 3.960 -0.036 0.000 0.686 178 G HA3 -0.148 3.791 3.960 -0.036 0.000 0.686 178 G C 0.213 175.198 174.900 0.142 0.000 1.243 178 G CA -0.214 44.967 45.100 0.136 0.000 0.782 178 G HN 0.046 nan 8.290 nan 0.000 0.625 179 S N 0.586 116.352 115.700 0.109 0.000 2.578 179 S HA 0.324 4.772 4.470 -0.036 0.000 0.231 179 S C 0.381 175.028 174.600 0.079 0.000 0.994 179 S CA 0.453 58.714 58.200 0.101 0.000 0.956 179 S CB 0.344 63.600 63.200 0.094 0.000 0.870 179 S HN 0.601 nan 8.310 nan 0.000 0.494 180 E N 0.582 120.824 120.200 0.071 0.000 2.292 180 E HA 0.266 4.595 4.350 -0.036 0.000 0.272 180 E C -0.135 176.494 176.600 0.048 0.000 0.881 180 E CA -0.469 55.962 56.400 0.052 0.000 0.754 180 E CB 1.659 31.383 29.700 0.040 0.000 1.201 180 E HN 0.061 nan 8.360 nan 0.000 0.425 181 E N 1.672 121.894 120.200 0.037 0.000 2.058 181 E HA -0.164 4.164 4.350 -0.036 0.000 0.194 181 E C -0.958 175.652 176.600 0.017 0.000 0.997 181 E CA 1.391 57.807 56.400 0.027 0.000 0.801 181 E CB -0.739 28.971 29.700 0.016 0.000 0.746 181 E HN 0.329 nan 8.360 nan 0.000 0.450 182 P HA -0.183 nan 4.420 nan 0.000 0.215 182 P C 1.626 178.933 177.300 0.012 0.000 1.157 182 P CA 0.892 63.996 63.100 0.007 0.000 0.874 182 P CB -0.044 31.660 31.700 0.007 0.000 0.790 183 L N -0.224 121.013 121.223 0.022 0.000 2.012 183 L HA -0.141 4.178 4.340 -0.036 0.000 0.210 183 L C 2.223 179.116 176.870 0.038 0.000 1.073 183 L CA 2.237 57.096 54.840 0.030 0.000 0.748 183 L CB -1.605 40.478 42.059 0.040 0.000 0.891 183 L HN -0.108 nan 8.230 nan 0.000 0.431 184 A N -0.316 122.535 122.820 0.052 0.000 1.908 184 A HA -0.289 4.010 4.320 -0.036 0.000 0.218 184 A C 2.568 180.157 177.584 0.009 0.000 1.181 184 A CA 2.046 54.127 52.037 0.074 0.000 0.627 184 A CB -0.712 18.346 19.000 0.097 0.000 0.818 184 A HN 0.557 nan 8.150 nan 0.000 0.445 185 R N -0.519 119.968 120.500 -0.022 0.000 2.092 185 R HA -0.105 4.214 4.340 -0.036 0.000 0.231 185 R C 1.472 177.747 176.300 -0.041 0.000 1.119 185 R CA 1.497 57.560 56.100 -0.062 0.000 0.970 185 R CB -0.239 30.032 30.300 -0.049 0.000 0.864 185 R HN 0.483 nan 8.270 nan 0.000 0.440 186 N N 0.525 119.218 118.700 -0.012 0.000 2.396 186 N HA -0.090 4.629 4.740 -0.036 0.000 0.180 186 N C 1.419 176.932 175.510 0.005 0.000 1.028 186 N CA 0.828 53.878 53.050 -0.001 0.000 0.893 186 N CB 0.037 38.530 38.487 0.011 0.000 0.967 186 N HN 0.289 nan 8.380 nan 0.000 0.440 187 L N -0.059 121.169 121.223 0.009 0.000 2.492 187 L HA 0.069 4.387 4.340 -0.036 0.000 0.223 187 L C 0.557 177.430 176.870 0.004 0.000 1.132 187 L CA 0.357 55.206 54.840 0.015 0.000 0.850 187 L CB 0.103 42.182 42.059 0.033 0.000 0.966 187 L HN -0.066 nan 8.230 nan 0.000 0.454 188 R N 0.671 121.154 120.500 -0.027 0.000 2.404 188 R HA 0.146 4.464 4.340 -0.036 0.000 0.291 188 R C 0.051 176.335 176.300 -0.027 0.000 1.025 188 R CA -0.635 55.433 56.100 -0.054 0.000 0.991 188 R CB 0.614 30.793 30.300 -0.202 0.000 1.053 188 R HN -0.105 nan 8.270 nan 0.000 0.479 189 N N 3.544 122.248 118.700 0.005 0.000 2.402 189 N HA -0.015 4.703 4.740 -0.036 0.000 0.259 189 N C 0.145 175.655 175.510 0.000 0.000 1.167 189 N CA 0.139 53.197 53.050 0.014 0.000 0.949 189 N CB 0.705 39.217 38.487 0.041 0.000 1.212 189 N HN 0.519 nan 8.380 nan 0.000 0.493 190 M N 1.398 120.991 119.600 -0.012 0.000 2.494 190 M HA 0.080 4.538 4.480 -0.036 0.000 0.232 190 M C 1.010 177.308 176.300 -0.004 0.000 1.137 190 M CA 0.193 55.483 55.300 -0.018 0.000 1.012 190 M CB -0.586 31.997 32.600 -0.029 0.000 1.567 190 M HN 0.301 nan 8.290 nan 0.000 0.486 191 S N 1.949 117.651 115.700 0.005 0.000 2.603 191 S HA 0.025 4.474 4.470 -0.036 0.000 0.220 191 S C 0.401 175.009 174.600 0.013 0.000 0.967 191 S CA 0.112 58.317 58.200 0.008 0.000 0.920 191 S CB -0.382 62.824 63.200 0.010 0.000 0.773 191 S HN 0.743 nan 8.310 nan 0.000 0.529 192 N N -0.776 117.934 118.700 0.017 0.000 3.378 192 N HA 0.156 4.874 4.740 -0.036 0.000 0.294 192 N C -1.271 174.258 175.510 0.031 0.000 1.544 192 N CA -0.784 52.281 53.050 0.024 0.000 0.872 192 N CB 0.305 38.810 38.487 0.029 0.000 1.670 192 N HN -0.302 nan 8.380 nan 0.000 0.551 193 Q N -0.007 119.817 119.800 0.040 0.000 2.225 193 Q HA 0.378 4.697 4.340 -0.036 0.000 0.259 193 Q C 0.178 176.222 176.000 0.074 0.000 0.872 193 Q CA 0.025 55.858 55.803 0.052 0.000 1.042 193 Q CB 0.057 28.825 28.738 0.050 0.000 1.142 193 Q HN 0.628 nan 8.270 nan 0.000 0.463 194 L N -1.122 120.147 121.223 0.077 0.000 2.567 194 L HA 0.195 4.513 4.340 -0.036 0.000 0.225 194 L C 1.081 178.028 176.870 0.130 0.000 1.119 194 L CA 0.312 55.207 54.840 0.092 0.000 0.871 194 L CB 0.034 42.138 42.059 0.074 0.000 1.036 194 L HN 0.376 nan 8.230 nan 0.000 0.459 195 G N 1.390 110.278 108.800 0.147 0.000 2.249 195 G HA2 -0.275 3.664 3.960 -0.036 0.000 0.273 195 G HA3 -0.275 3.664 3.960 -0.036 0.000 0.273 195 G C 0.098 175.227 174.900 0.381 0.000 1.036 195 G CA 0.161 45.406 45.100 0.242 0.000 0.824 195 G HN 0.257 nan 8.290 nan 0.000 0.504 196 L N -1.088 120.300 121.223 0.274 0.000 2.431 196 L HA 0.659 4.977 4.340 -0.036 0.000 0.260 196 L C 1.156 178.181 176.870 0.258 0.000 1.098 196 L CA -1.193 53.840 54.840 0.322 0.000 0.800 196 L CB 0.887 43.055 42.059 0.181 0.000 1.210 196 L HN 0.015 nan 8.230 nan 0.000 0.465 197 L N 1.312 122.661 121.223 0.210 0.000 2.334 197 L HA 0.446 4.765 4.340 -0.036 0.000 0.277 197 L C 0.512 177.414 176.870 0.053 0.000 1.075 197 L CA -0.511 54.367 54.840 0.064 0.000 0.804 197 L CB 1.340 43.372 42.059 -0.046 0.000 1.174 197 L HN 0.698 nan 8.230 nan 0.000 0.438 198 A N 3.076 125.912 122.820 0.026 0.000 2.531 198 A HA 0.422 4.721 4.320 -0.036 0.000 0.236 198 A C -0.099 177.490 177.584 0.007 0.000 1.062 198 A CA -0.195 51.852 52.037 0.018 0.000 0.760 198 A CB 0.187 19.194 19.000 0.013 0.000 0.995 198 A HN 0.597 nan 8.150 nan 0.000 0.501 199 V N 0.861 120.777 119.914 0.003 0.000 2.960 199 V HA 0.553 4.651 4.120 -0.036 0.000 0.315 199 V C 0.059 176.138 176.094 -0.025 0.000 1.087 199 V CA -1.219 61.073 62.300 -0.013 0.000 0.982 199 V CB 1.465 33.284 31.823 -0.007 0.000 1.039 199 V HN 0.926 nan 8.190 nan 0.000 0.437 200 N N 2.154 120.824 118.700 -0.051 0.000 2.359 200 N HA 0.036 4.755 4.740 -0.036 0.000 0.261 200 N C 0.803 176.281 175.510 -0.053 0.000 1.267 200 N CA 0.180 53.176 53.050 -0.091 0.000 0.864 200 N CB 0.663 39.066 38.487 -0.140 0.000 1.063 200 N HN 0.748 nan 8.380 nan 0.000 0.474 201 Q N 2.391 122.161 119.800 -0.050 0.000 2.392 201 Q HA 0.074 4.392 4.340 -0.036 0.000 0.203 201 Q C 0.839 176.785 176.000 -0.090 0.000 0.917 201 Q CA 0.696 56.472 55.803 -0.044 0.000 0.939 201 Q CB 0.383 29.108 28.738 -0.021 0.000 1.063 201 Q HN 0.631 nan 8.270 nan 0.000 0.516 202 R N -1.186 119.230 120.500 -0.140 0.000 2.225 202 R HA 0.228 4.547 4.340 -0.036 0.000 0.194 202 R C -0.176 175.713 176.300 -0.686 0.000 0.957 202 R CA 0.388 56.249 56.100 -0.400 0.000 1.042 202 R CB 0.819 30.869 30.300 -0.417 0.000 1.004 202 R HN 0.005 nan 8.270 nan 0.000 0.509 203 F N -0.011 119.944 119.950 0.009 0.000 2.601 203 F HA 0.399 4.904 4.527 -0.036 0.000 0.309 203 F C -0.290 175.509 175.800 -0.002 0.000 1.089 203 F CA -0.905 57.112 58.000 0.029 0.000 0.940 203 F CB 1.954 41.001 39.000 0.078 0.000 1.273 203 F HN -0.324 nan 8.300 nan 0.000 0.450 204 Q N 0.458 120.386 119.800 0.212 0.000 2.433 204 Q HA 0.339 4.657 4.340 -0.036 0.000 0.279 204 Q C -1.761 174.299 176.000 0.101 0.000 1.105 204 Q CA -1.102 54.766 55.803 0.109 0.000 0.815 204 Q CB 2.985 31.759 28.738 0.061 0.000 1.403 204 Q HN 0.520 nan 8.270 nan 0.000 0.435 205 D N 1.743 122.172 120.400 0.049 0.000 2.485 205 D HA 0.113 4.731 4.640 -0.036 0.000 0.229 205 D C -0.627 175.682 176.300 0.015 0.000 1.101 205 D CA -0.189 53.827 54.000 0.026 0.000 0.906 205 D CB -0.078 40.719 40.800 -0.004 0.000 1.019 205 D HN 0.490 nan 8.370 nan 0.000 0.516 206 N N 3.377 122.091 118.700 0.023 0.000 2.714 206 N HA -0.208 4.511 4.740 -0.036 0.000 0.252 206 N C 1.009 176.526 175.510 0.012 0.000 1.014 206 N CA 1.320 54.379 53.050 0.014 0.000 0.735 206 N CB -1.153 37.334 38.487 0.001 0.000 0.924 206 N HN 0.836 nan 8.380 nan 0.000 0.540 207 G N -1.348 107.463 108.800 0.019 0.000 2.176 207 G HA2 -0.346 3.592 3.960 -0.036 0.000 0.253 207 G HA3 -0.346 3.592 3.960 -0.036 0.000 0.253 207 G C 0.190 175.095 174.900 0.009 0.000 0.979 207 G CA 0.610 45.719 45.100 0.014 0.000 0.641 207 G HN 0.573 nan 8.290 nan 0.000 0.530 208 R N 0.267 120.770 120.500 0.006 0.000 2.720 208 R HA 0.742 5.060 4.340 -0.036 0.000 0.272 208 R C 0.559 176.857 176.300 -0.004 0.000 0.991 208 R CA -0.210 55.888 56.100 -0.002 0.000 1.010 208 R CB 1.251 31.544 30.300 -0.011 0.000 1.141 208 R HN 0.482 nan 8.270 nan 0.000 0.494 209 A N 2.271 125.084 122.820 -0.012 0.000 2.462 209 A HA 0.331 4.629 4.320 -0.036 0.000 0.243 209 A C -0.218 177.337 177.584 -0.049 0.000 1.076 209 A CA -0.021 52.004 52.037 -0.020 0.000 0.773 209 A CB 0.174 19.164 19.000 -0.016 0.000 1.010 209 A HN 0.514 nan 8.150 nan 0.000 0.493 210 L N 1.624 122.813 121.223 -0.057 0.000 2.319 210 L HA 0.447 4.765 4.340 -0.036 0.000 0.267 210 L C -0.214 176.566 176.870 -0.150 0.000 1.011 210 L CA -0.869 53.894 54.840 -0.129 0.000 0.818 210 L CB 1.541 43.559 42.059 -0.067 0.000 1.316 210 L HN 0.623 nan 8.230 nan 0.000 0.432 211 L N 2.864 123.917 121.223 -0.284 0.000 2.483 211 L HA 0.178 4.497 4.340 -0.036 0.000 0.276 211 L C -1.976 174.895 176.870 0.001 0.000 1.213 211 L CA -1.439 53.304 54.840 -0.161 0.000 0.843 211 L CB 0.006 41.905 42.059 -0.267 0.000 1.107 211 L HN 0.315 nan 8.230 nan 0.000 0.487 212 P HA 0.066 nan 4.420 nan 0.000 0.274 212 P C -0.776 176.595 177.300 0.119 0.000 1.237 212 P CA -0.151 62.945 63.100 -0.007 0.000 0.793 212 P CB 0.454 32.171 31.700 0.028 0.000 0.977 213 F N 0.107 120.162 119.950 0.175 0.000 2.418 213 F HA 0.137 4.643 4.527 -0.036 0.000 0.341 213 F C 1.595 177.428 175.800 0.055 0.000 1.120 213 F CA -0.204 57.842 58.000 0.076 0.000 1.232 213 F CB 0.463 39.479 39.000 0.026 0.000 1.175 213 F HN 0.238 nan 8.300 nan 0.000 0.569 214 D N 0.944 121.493 120.400 0.249 0.000 2.387 214 D HA 0.085 4.703 4.640 -0.036 0.000 0.251 214 D C -0.888 175.465 176.300 0.089 0.000 1.141 214 D CA -0.284 53.797 54.000 0.135 0.000 0.987 214 D CB 1.002 41.861 40.800 0.098 0.000 1.116 214 D HN 0.363 nan 8.370 nan 0.000 0.491 215 N N 1.497 120.235 118.700 0.064 0.000 2.851 215 N HA 0.255 4.973 4.740 -0.036 0.000 0.248 215 N C -1.169 174.374 175.510 0.055 0.000 1.221 215 N CA -0.300 52.782 53.050 0.052 0.000 0.847 215 N CB -0.127 38.394 38.487 0.057 0.000 1.150 215 N HN 0.275 nan 8.380 nan 0.000 0.507 216 L N 1.470 122.718 121.223 0.042 0.000 2.375 216 L HA 0.399 4.717 4.340 -0.036 0.000 0.268 216 L C 1.416 178.367 176.870 0.135 0.000 1.058 216 L CA -0.902 53.970 54.840 0.055 0.000 0.803 216 L CB 0.937 42.996 42.059 0.000 0.000 1.212 216 L HN 0.418 nan 8.230 nan 0.000 0.451 217 H N 0.216 119.254 119.070 -0.054 0.000 2.265 217 H HA -0.034 4.501 4.556 -0.036 0.000 0.305 217 H C 0.085 175.373 175.328 -0.066 0.000 1.054 217 H CA 1.285 57.301 56.048 -0.053 0.000 1.296 217 H CB 0.190 29.924 29.762 -0.047 0.000 1.395 217 H HN 0.478 nan 8.280 nan 0.000 0.502 218 D N 1.224 121.644 120.400 0.034 0.000 2.973 218 D HA 0.035 4.653 4.640 -0.036 0.000 0.263 218 D C -0.542 175.703 176.300 -0.093 0.000 1.266 218 D CA -0.121 53.849 54.000 -0.050 0.000 0.975 218 D CB -0.479 40.293 40.800 -0.048 0.000 1.032 218 D HN 0.277 nan 8.370 nan 0.000 0.510 219 D N 2.021 122.369 120.400 -0.088 0.000 2.455 219 D HA -0.068 4.550 4.640 -0.036 0.000 0.265 219 D C -1.140 175.066 176.300 -0.157 0.000 1.284 219 D CA -0.873 53.058 54.000 -0.115 0.000 0.944 219 D CB 1.404 42.144 40.800 -0.100 0.000 1.121 219 D HN 0.134 nan 8.370 nan 0.000 0.525 220 P HA -0.113 nan 4.420 nan 0.000 0.219 220 P C 1.548 178.746 177.300 -0.169 0.000 1.150 220 P CA 0.498 63.393 63.100 -0.342 0.000 0.814 220 P CB 0.060 31.266 31.700 -0.824 0.000 0.787 221 c N -0.272 118.285 118.600 -0.072 0.000 2.425 221 c HA -0.043 4.506 4.570 -0.036 0.000 0.277 221 c C 3.001 177.095 174.090 0.006 0.000 1.280 221 c CA 0.390 56.750 56.329 0.052 0.000 1.744 221 c CB -1.914 40.616 42.510 0.034 0.000 1.989 221 c HN 0.181 nan 8.230 nan 0.000 0.491 222 L N 0.382 121.561 121.223 -0.073 0.000 2.191 222 L HA -0.141 4.177 4.340 -0.036 0.000 0.212 222 L C 2.398 179.219 176.870 -0.082 0.000 1.103 222 L CA 1.248 56.030 54.840 -0.096 0.000 0.769 222 L CB -0.504 41.484 42.059 -0.118 0.000 0.908 222 L HN 0.421 nan 8.230 nan 0.000 0.438 223 L N -0.604 120.581 121.223 -0.063 0.000 2.291 223 L HA -0.120 4.198 4.340 -0.036 0.000 0.214 223 L C 2.703 179.561 176.870 -0.020 0.000 1.120 223 L CA 1.418 56.227 54.840 -0.052 0.000 0.799 223 L CB -0.881 41.144 42.059 -0.057 0.000 0.925 223 L HN 0.428 nan 8.230 nan 0.000 0.446 224 T N -3.593 110.986 114.554 0.041 0.000 2.995 224 T HA -0.093 4.236 4.350 -0.036 0.000 0.269 224 T C 0.943 175.633 174.700 -0.016 0.000 1.091 224 T CA 0.574 62.748 62.100 0.124 0.000 1.128 224 T CB -0.085 68.971 68.868 0.312 0.000 0.891 224 T HN 0.193 nan 8.240 nan 0.000 0.492 225 N N 0.301 118.863 118.700 -0.230 0.000 2.701 225 N HA 0.257 4.976 4.740 -0.036 0.000 0.258 225 N C 0.484 175.779 175.510 -0.358 0.000 1.262 225 N CA -0.470 52.264 53.050 -0.528 0.000 0.780 225 N CB 1.145 38.772 38.487 -1.432 0.000 1.380 225 N HN 0.127 nan 8.380 nan 0.000 0.548 226 R N 0.157 120.516 120.500 -0.235 0.000 2.091 226 R HA -0.132 4.186 4.340 -0.036 0.000 0.238 226 R C 1.808 178.003 176.300 -0.174 0.000 1.136 226 R CA 2.125 58.123 56.100 -0.170 0.000 0.959 226 R CB -0.019 30.207 30.300 -0.124 0.000 0.856 226 R HN 0.612 nan 8.270 nan 0.000 0.437 227 S N 0.324 115.902 115.700 -0.202 0.000 2.406 227 S HA 0.006 4.454 4.470 -0.036 0.000 0.228 227 S C 2.187 176.685 174.600 -0.171 0.000 1.020 227 S CA 0.722 58.822 58.200 -0.167 0.000 0.965 227 S CB 0.070 63.175 63.200 -0.158 0.000 0.798 227 S HN 0.339 nan 8.310 nan 0.000 0.488 228 A N 2.008 124.675 122.820 -0.256 0.000 1.969 228 A HA 0.115 4.413 4.320 -0.036 0.000 0.218 228 A C 1.362 178.876 177.584 -0.118 0.000 1.169 228 A CA 0.891 52.811 52.037 -0.194 0.000 0.635 228 A CB -0.689 18.138 19.000 -0.289 0.000 0.810 228 A HN 0.600 nan 8.150 nan 0.000 0.445 229 R N -1.663 118.750 120.500 -0.144 0.000 3.516 229 R HA -0.139 4.179 4.340 -0.036 0.000 0.271 229 R C -0.924 175.271 176.300 -0.175 0.000 1.098 229 R CA 0.718 56.738 56.100 -0.132 0.000 0.732 229 R CB -1.937 28.309 30.300 -0.090 0.000 1.152 229 R HN 0.385 nan 8.270 nan 0.000 0.455 230 I N 2.105 122.562 120.570 -0.189 0.000 2.307 230 I HA 0.246 4.394 4.170 -0.036 0.000 0.289 230 I C -1.206 174.656 176.117 -0.425 0.000 1.021 230 I CA -2.619 58.476 61.300 -0.343 0.000 1.224 230 I CB 0.661 38.570 38.000 -0.150 0.000 1.376 230 I HN -0.073 nan 8.210 nan 0.000 0.470 231 P HA 0.152 nan 4.420 nan 0.000 0.275 231 P C -0.158 176.894 177.300 -0.414 0.000 1.266 231 P CA -0.372 62.443 63.100 -0.475 0.000 0.793 231 P CB 0.839 32.260 31.700 -0.465 0.000 1.074 232 c N -0.302 118.179 118.600 -0.197 0.000 2.700 232 c HA 0.258 4.807 4.570 -0.036 0.000 0.397 232 c C 0.931 174.993 174.090 -0.047 0.000 1.301 232 c CA -0.044 56.225 56.329 -0.101 0.000 2.219 232 c CB -1.437 41.093 42.510 0.032 0.000 2.699 232 c HN 0.361 nan 8.230 nan 0.000 0.669 233 F N 1.226 121.290 119.950 0.190 0.000 2.382 233 F HA 0.457 4.962 4.527 -0.036 0.000 0.331 233 F C 0.337 176.178 175.800 0.068 0.000 1.121 233 F CA -0.521 57.575 58.000 0.160 0.000 1.183 233 F CB 0.395 39.431 39.000 0.060 0.000 1.207 233 F HN 0.286 nan 8.300 nan 0.000 0.555 234 L N 2.827 124.213 121.223 0.271 0.000 2.275 234 L HA 0.750 5.069 4.340 -0.036 0.000 0.288 234 L C -0.383 176.525 176.870 0.063 0.000 1.046 234 L CA 0.037 54.956 54.840 0.132 0.000 0.805 234 L CB 0.194 42.322 42.059 0.115 0.000 1.193 234 L HN 0.710 nan 8.230 nan 0.000 0.426 235 A N 3.135 125.961 122.820 0.010 0.000 2.524 235 A HA 0.651 4.949 4.320 -0.036 0.000 0.289 235 A C 0.804 178.394 177.584 0.011 0.000 1.248 235 A CA -0.116 51.902 52.037 -0.032 0.000 0.712 235 A CB 0.434 19.315 19.000 -0.198 0.000 1.312 235 A HN 0.787 nan 8.150 nan 0.000 0.441 236 G N -0.910 107.914 108.800 0.040 0.000 2.448 236 G HA2 0.141 4.080 3.960 -0.036 0.000 0.219 236 G HA3 0.141 4.080 3.960 -0.036 0.000 0.219 236 G C 0.245 175.201 174.900 0.093 0.000 1.127 236 G CA 1.554 46.696 45.100 0.069 0.000 0.766 236 G HN 0.839 nan 8.290 nan 0.000 0.552 237 D N -1.816 118.652 120.400 0.113 0.000 2.350 237 D HA 0.386 5.004 4.640 -0.036 0.000 0.245 237 D C 1.611 177.939 176.300 0.047 0.000 1.036 237 D CA -0.023 54.043 54.000 0.110 0.000 0.848 237 D CB 1.479 42.395 40.800 0.193 0.000 1.307 237 D HN -0.045 nan 8.370 nan 0.000 0.469 238 T N 0.644 115.231 114.554 0.055 0.000 3.098 238 T HA -0.059 4.269 4.350 -0.036 0.000 0.266 238 T C 1.203 175.941 174.700 0.064 0.000 1.145 238 T CA 0.705 62.833 62.100 0.046 0.000 1.092 238 T CB -0.122 68.770 68.868 0.041 0.000 0.908 238 T HN 0.395 nan 8.240 nan 0.000 0.526 239 R N 1.058 121.600 120.500 0.070 0.000 2.507 239 R HA 0.267 4.586 4.340 -0.036 0.000 0.298 239 R C 2.371 178.695 176.300 0.040 0.000 0.999 239 R CA 0.439 56.596 56.100 0.094 0.000 1.082 239 R CB 0.172 30.545 30.300 0.122 0.000 1.246 239 R HN 0.564 nan 8.270 nan 0.000 0.553 240 S N -0.400 115.245 115.700 -0.092 0.000 2.419 240 S HA -0.128 4.320 4.470 -0.036 0.000 0.235 240 S C 1.562 176.143 174.600 -0.031 0.000 1.019 240 S CA 1.412 59.437 58.200 -0.292 0.000 0.982 240 S CB -0.009 62.758 63.200 -0.721 0.000 0.789 240 S HN 0.120 nan 8.310 nan 0.000 0.490 241 S N 0.892 116.634 115.700 0.070 0.000 2.575 241 S HA 0.190 4.639 4.470 -0.036 0.000 0.215 241 S C 1.514 176.063 174.600 -0.086 0.000 0.966 241 S CA -0.040 58.240 58.200 0.134 0.000 0.911 241 S CB -0.104 63.244 63.200 0.246 0.000 0.780 241 S HN 0.511 nan 8.310 nan 0.000 0.514 242 E N 2.033 122.096 120.200 -0.229 0.000 2.130 242 E HA -0.167 4.162 4.350 -0.036 0.000 0.196 242 E C 0.657 177.065 176.600 -0.321 0.000 0.998 242 E CA 1.013 57.028 56.400 -0.642 0.000 0.806 242 E CB 0.038 29.558 29.700 -0.301 0.000 0.738 242 E HN 0.649 nan 8.360 nan 0.000 0.459 243 M N -3.369 116.185 119.600 -0.077 0.000 2.421 243 M HA 0.376 4.835 4.480 -0.036 0.000 0.287 243 M C -2.592 173.702 176.300 -0.009 0.000 1.183 243 M CA -1.838 53.458 55.300 -0.008 0.000 0.916 243 M CB 2.340 34.986 32.600 0.077 0.000 1.701 243 M HN -0.402 nan 8.290 nan 0.000 0.470 244 P HA -0.155 nan 4.420 nan 0.000 0.217 244 P C 0.446 177.738 177.300 -0.014 0.000 1.148 244 P CA 1.723 64.803 63.100 -0.034 0.000 0.828 244 P CB 0.147 31.789 31.700 -0.097 0.000 0.783 245 E N -0.890 119.312 120.200 0.002 0.000 2.106 245 E HA -0.142 4.186 4.350 -0.036 0.000 0.192 245 E C 1.826 178.453 176.600 0.044 0.000 0.984 245 E CA 0.681 57.097 56.400 0.027 0.000 0.806 245 E CB -1.076 28.654 29.700 0.051 0.000 0.750 245 E HN 0.151 nan 8.360 nan 0.000 0.458 246 L N 0.703 121.963 121.223 0.062 0.000 2.056 246 L HA -0.113 4.205 4.340 -0.036 0.000 0.207 246 L C 1.926 178.886 176.870 0.149 0.000 1.078 246 L CA 1.953 56.858 54.840 0.109 0.000 0.749 246 L CB -0.895 41.241 42.059 0.128 0.000 0.901 246 L HN 0.068 nan 8.230 nan 0.000 0.433 247 T N -0.844 113.759 114.554 0.081 0.000 2.759 247 T HA -0.160 4.169 4.350 -0.036 0.000 0.269 247 T C 1.980 176.661 174.700 -0.032 0.000 1.042 247 T CA 1.621 63.728 62.100 0.013 0.000 1.140 247 T CB -0.371 68.484 68.868 -0.022 0.000 0.864 247 T HN 0.405 nan 8.240 nan 0.000 0.455 248 S N 1.046 116.732 115.700 -0.024 0.000 2.368 248 S HA -0.036 4.413 4.470 -0.036 0.000 0.225 248 S C 2.105 176.691 174.600 -0.022 0.000 1.030 248 S CA 0.936 59.112 58.200 -0.041 0.000 0.999 248 S CB -0.267 62.918 63.200 -0.025 0.000 0.844 248 S HN 0.318 nan 8.310 nan 0.000 0.459 249 M N 0.795 120.397 119.600 0.002 0.000 2.132 249 M HA -0.037 4.421 4.480 -0.036 0.000 0.263 249 M C 1.904 178.173 176.300 -0.053 0.000 1.065 249 M CA 1.441 56.725 55.300 -0.026 0.000 1.122 249 M CB -1.604 30.974 32.600 -0.035 0.000 1.365 249 M HN 0.383 nan 8.290 nan 0.000 0.411 250 H N -0.165 118.865 119.070 -0.066 0.000 2.352 250 H HA -0.081 4.454 4.556 -0.036 0.000 0.299 250 H C 1.937 177.190 175.328 -0.124 0.000 1.097 250 H CA 2.084 58.078 56.048 -0.091 0.000 1.311 250 H CB -0.171 29.535 29.762 -0.093 0.000 1.377 250 H HN 0.345 nan 8.280 nan 0.000 0.504 251 T N 1.642 116.183 114.554 -0.022 0.000 2.777 251 T HA -0.125 4.203 4.350 -0.036 0.000 0.266 251 T C 2.218 176.880 174.700 -0.064 0.000 1.040 251 T CA 0.909 62.951 62.100 -0.097 0.000 1.141 251 T CB -0.482 68.289 68.868 -0.161 0.000 0.868 251 T HN 0.087 nan 8.240 nan 0.000 0.444 252 L N 1.113 122.306 121.223 -0.050 0.000 1.990 252 L HA -0.052 4.266 4.340 -0.036 0.000 0.213 252 L C 2.169 179.018 176.870 -0.036 0.000 1.072 252 L CA 1.733 56.549 54.840 -0.040 0.000 0.755 252 L CB -0.664 41.374 42.059 -0.034 0.000 0.889 252 L HN 0.252 nan 8.230 nan 0.000 0.432 253 L N -1.293 119.902 121.223 -0.046 0.000 2.141 253 L HA -0.182 4.136 4.340 -0.036 0.000 0.209 253 L C 2.517 179.371 176.870 -0.027 0.000 1.094 253 L CA 1.163 55.977 54.840 -0.043 0.000 0.763 253 L CB -0.598 41.413 42.059 -0.079 0.000 0.908 253 L HN 0.397 nan 8.230 nan 0.000 0.437 254 L N -0.066 121.130 121.223 -0.046 0.000 2.046 254 L HA -0.213 4.106 4.340 -0.036 0.000 0.208 254 L C 2.845 179.735 176.870 0.033 0.000 1.077 254 L CA 1.540 56.361 54.840 -0.032 0.000 0.747 254 L CB -0.223 41.802 42.059 -0.056 0.000 0.896 254 L HN 0.090 nan 8.230 nan 0.000 0.432 255 R N -0.485 120.019 120.500 0.006 0.000 2.081 255 R HA -0.210 4.108 4.340 -0.036 0.000 0.235 255 R C 2.266 178.580 176.300 0.024 0.000 1.131 255 R CA 1.527 57.634 56.100 0.013 0.000 0.960 255 R CB -0.390 29.902 30.300 -0.012 0.000 0.856 255 R HN 0.381 nan 8.270 nan 0.000 0.436 256 E N 0.242 120.450 120.200 0.015 0.000 2.085 256 E HA -0.243 4.086 4.350 -0.036 0.000 0.194 256 E C 1.734 178.348 176.600 0.023 0.000 0.994 256 E CA 1.796 58.196 56.400 0.000 0.000 0.801 256 E CB -0.201 29.491 29.700 -0.013 0.000 0.743 256 E HN 0.451 nan 8.360 nan 0.000 0.453 257 H N -0.245 118.827 119.070 0.003 0.000 2.319 257 H HA -0.087 4.448 4.556 -0.036 0.000 0.299 257 H C 1.702 177.055 175.328 0.043 0.000 1.092 257 H CA 2.309 58.387 56.048 0.050 0.000 1.302 257 H CB -0.146 29.683 29.762 0.111 0.000 1.373 257 H HN 0.138 nan 8.280 nan 0.000 0.497 258 N N 0.214 119.011 118.700 0.160 0.000 2.120 258 N HA -0.134 4.585 4.740 -0.036 0.000 0.188 258 N C 2.017 177.522 175.510 -0.009 0.000 1.024 258 N CA 1.079 54.190 53.050 0.102 0.000 0.852 258 N CB -0.381 38.178 38.487 0.120 0.000 1.003 258 N HN 0.385 nan 8.380 nan 0.000 0.424 259 R N 0.659 121.145 120.500 -0.023 0.000 2.083 259 R HA -0.023 4.295 4.340 -0.036 0.000 0.237 259 R C 2.065 178.310 176.300 -0.092 0.000 1.137 259 R CA 0.944 57.015 56.100 -0.050 0.000 0.951 259 R CB -0.275 29.995 30.300 -0.050 0.000 0.851 259 R HN 0.195 nan 8.270 nan 0.000 0.434 260 L N -0.014 121.127 121.223 -0.137 0.000 2.017 260 L HA -0.150 4.169 4.340 -0.036 0.000 0.208 260 L C 2.734 179.501 176.870 -0.172 0.000 1.073 260 L CA 1.368 56.094 54.840 -0.191 0.000 0.745 260 L CB -0.620 41.297 42.059 -0.236 0.000 0.894 260 L HN 0.310 nan 8.230 nan 0.000 0.432 261 A N -0.382 122.317 122.820 -0.201 0.000 1.908 261 A HA -0.228 4.070 4.320 -0.036 0.000 0.218 261 A C 2.351 179.917 177.584 -0.029 0.000 1.181 261 A CA 2.489 54.459 52.037 -0.110 0.000 0.627 261 A CB -0.972 17.960 19.000 -0.114 0.000 0.818 261 A HN 0.423 nan 8.150 nan 0.000 0.445 262 T N 0.009 114.541 114.554 -0.037 0.000 2.708 262 T HA -0.135 4.193 4.350 -0.036 0.000 0.266 262 T C 1.769 176.447 174.700 -0.036 0.000 1.037 262 T CA 1.585 63.674 62.100 -0.019 0.000 1.146 262 T CB -0.293 68.565 68.868 -0.018 0.000 0.865 262 T HN 0.650 nan 8.240 nan 0.000 0.435 263 E N 0.831 120.992 120.200 -0.064 0.000 2.110 263 E HA -0.033 4.296 4.350 -0.036 0.000 0.193 263 E C 2.271 178.818 176.600 -0.087 0.000 0.988 263 E CA 0.737 57.090 56.400 -0.080 0.000 0.804 263 E CB -0.297 29.339 29.700 -0.106 0.000 0.745 263 E HN 0.425 nan 8.360 nan 0.000 0.458 264 L N 0.905 122.081 121.223 -0.078 0.000 2.131 264 L HA -0.186 4.133 4.340 -0.036 0.000 0.210 264 L C 2.528 179.359 176.870 -0.064 0.000 1.092 264 L CA 0.985 55.790 54.840 -0.058 0.000 0.759 264 L CB -0.257 41.849 42.059 0.079 0.000 0.903 264 L HN 0.031 nan 8.230 nan 0.000 0.435 265 K N 0.025 120.423 120.400 -0.002 0.000 2.148 265 K HA -0.076 4.222 4.320 -0.036 0.000 0.204 265 K C 2.059 178.633 176.600 -0.045 0.000 1.050 265 K CA 1.515 57.809 56.287 0.013 0.000 0.942 265 K CB -0.108 32.420 32.500 0.046 0.000 0.724 265 K HN 0.044 nan 8.250 nan 0.000 0.446 266 S N 0.632 116.298 115.700 -0.056 0.000 2.387 266 S HA -0.008 4.440 4.470 -0.036 0.000 0.226 266 S C 1.536 176.077 174.600 -0.098 0.000 1.026 266 S CA 0.774 58.937 58.200 -0.062 0.000 0.972 266 S CB -0.181 62.988 63.200 -0.052 0.000 0.814 266 S HN 0.185 nan 8.310 nan 0.000 0.477 267 L N 1.580 122.722 121.223 -0.135 0.000 2.056 267 L HA 0.072 4.390 4.340 -0.036 0.000 0.207 267 L C 0.217 176.922 176.870 -0.275 0.000 1.078 267 L CA 1.445 56.178 54.840 -0.178 0.000 0.749 267 L CB -0.770 41.178 42.059 -0.185 0.000 0.901 267 L HN 0.295 nan 8.230 nan 0.000 0.433 268 N N -0.479 117.982 118.700 -0.397 0.000 2.841 268 N HA 0.182 4.901 4.740 -0.036 0.000 0.257 268 N C -1.960 173.385 175.510 -0.275 0.000 1.396 268 N CA -1.056 51.646 53.050 -0.580 0.000 0.823 268 N CB 1.497 39.018 38.487 -1.610 0.000 1.162 268 N HN -0.003 nan 8.380 nan 0.000 0.503 269 P HA -0.074 nan 4.420 nan 0.000 0.219 269 P C 1.295 178.620 177.300 0.042 0.000 1.146 269 P CA 0.984 64.068 63.100 -0.026 0.000 0.808 269 P CB 0.485 32.170 31.700 -0.025 0.000 0.779 270 R N -2.373 118.162 120.500 0.058 0.000 2.236 270 R HA -0.010 4.309 4.340 -0.036 0.000 0.208 270 R C 0.241 176.716 176.300 0.291 0.000 1.036 270 R CA 0.265 56.453 56.100 0.146 0.000 1.001 270 R CB -0.647 29.738 30.300 0.141 0.000 0.896 270 R HN 0.288 nan 8.270 nan 0.000 0.464 271 W N 3.585 124.903 121.300 0.030 0.000 2.322 271 W HA -0.016 4.622 4.660 -0.036 0.000 0.328 271 W C 0.735 177.274 176.519 0.034 0.000 1.395 271 W CA -1.132 56.235 57.345 0.035 0.000 1.267 271 W CB -0.219 29.267 29.460 0.043 0.000 1.259 271 W HN 0.141 nan 8.180 nan 0.000 0.560 272 D N 0.485 120.989 120.400 0.173 0.000 2.433 272 D HA 0.259 4.878 4.640 -0.036 0.000 0.255 272 D C 1.542 177.899 176.300 0.096 0.000 1.226 272 D CA -0.113 53.949 54.000 0.104 0.000 1.015 272 D CB -0.073 40.758 40.800 0.052 0.000 1.091 272 D HN 0.388 nan 8.370 nan 0.000 0.527 273 G N -0.642 108.202 108.800 0.075 0.000 2.476 273 G HA2 -0.360 3.578 3.960 -0.036 0.000 0.218 273 G HA3 -0.360 3.578 3.960 -0.036 0.000 0.218 273 G C 1.342 176.295 174.900 0.088 0.000 1.164 273 G CA 1.276 46.425 45.100 0.082 0.000 0.768 273 G HN 0.621 nan 8.290 nan 0.000 0.560 274 E N 0.444 120.667 120.200 0.038 0.000 2.077 274 E HA -0.136 4.192 4.350 -0.036 0.000 0.193 274 E C 2.482 179.104 176.600 0.036 0.000 0.989 274 E CA 1.245 57.666 56.400 0.036 0.000 0.800 274 E CB -0.251 29.442 29.700 -0.013 0.000 0.746 274 E HN 0.308 nan 8.360 nan 0.000 0.452 275 R N -0.043 120.423 120.500 -0.056 0.000 2.081 275 R HA 0.001 4.320 4.340 -0.036 0.000 0.235 275 R C 2.343 178.562 176.300 -0.136 0.000 1.131 275 R CA 1.500 57.464 56.100 -0.227 0.000 0.960 275 R CB -0.678 29.351 30.300 -0.453 0.000 0.856 275 R HN 0.316 nan 8.270 nan 0.000 0.436 276 L N -0.816 120.447 121.223 0.067 0.000 2.017 276 L HA -0.165 4.153 4.340 -0.036 0.000 0.208 276 L C 2.260 179.212 176.870 0.137 0.000 1.073 276 L CA 1.661 56.606 54.840 0.175 0.000 0.745 276 L CB -0.668 41.516 42.059 0.209 0.000 0.894 276 L HN 0.261 nan 8.230 nan 0.000 0.432 277 Y N 0.467 120.805 120.300 0.064 0.000 2.128 277 Y HA -0.299 4.229 4.550 -0.036 0.000 0.284 277 Y C 2.768 178.709 175.900 0.069 0.000 1.154 277 Y CA 1.581 59.773 58.100 0.152 0.000 1.149 277 Y CB -0.044 38.495 38.460 0.132 0.000 0.976 277 Y HN 0.151 nan 8.280 nan 0.000 0.505 278 Q N 0.402 120.200 119.800 -0.004 0.000 2.079 278 Q HA -0.165 4.153 4.340 -0.036 0.000 0.200 278 Q C 2.077 177.961 176.000 -0.193 0.000 0.974 278 Q CA 1.544 57.231 55.803 -0.192 0.000 0.840 278 Q CB -0.302 28.376 28.738 -0.100 0.000 0.898 278 Q HN 0.623 nan 8.270 nan 0.000 0.430 279 E N 0.569 120.709 120.200 -0.100 0.000 2.106 279 E HA -0.079 4.249 4.350 -0.036 0.000 0.192 279 E C 1.882 178.493 176.600 0.018 0.000 0.984 279 E CA 1.000 57.417 56.400 0.029 0.000 0.806 279 E CB -0.070 29.725 29.700 0.159 0.000 0.750 279 E HN 0.292 nan 8.360 nan 0.000 0.458 280 A N 1.595 124.358 122.820 -0.096 0.000 1.898 280 A HA -0.174 4.125 4.320 -0.036 0.000 0.216 280 A C 2.220 179.733 177.584 -0.119 0.000 1.181 280 A CA 1.563 53.476 52.037 -0.207 0.000 0.620 280 A CB -0.493 18.181 19.000 -0.543 0.000 0.819 280 A HN 0.138 nan 8.150 nan 0.000 0.442 281 R N 0.029 120.397 120.500 -0.220 0.000 2.091 281 R HA -0.191 4.127 4.340 -0.036 0.000 0.238 281 R C 2.214 178.361 176.300 -0.255 0.000 1.136 281 R CA 2.040 57.848 56.100 -0.486 0.000 0.959 281 R CB -0.275 29.279 30.300 -1.244 0.000 0.856 281 R HN 0.529 nan 8.270 nan 0.000 0.437 282 K N 0.342 120.650 120.400 -0.154 0.000 2.057 282 K HA -0.113 4.186 4.320 -0.036 0.000 0.207 282 K C 2.014 178.759 176.600 0.242 0.000 1.049 282 K CA 1.593 57.886 56.287 0.010 0.000 0.931 282 K CB -0.069 32.435 32.500 0.006 0.000 0.714 282 K HN 0.231 nan 8.250 nan 0.000 0.440 283 I N 0.425 121.120 120.570 0.207 0.000 2.252 283 I HA -0.247 3.901 4.170 -0.036 0.000 0.245 283 I C 2.136 178.281 176.117 0.047 0.000 1.102 283 I CA 0.740 62.125 61.300 0.142 0.000 1.385 283 I CB -0.109 37.854 38.000 -0.062 0.000 1.064 283 I HN -0.025 nan 8.210 nan 0.000 0.414 284 V N 1.074 121.028 119.914 0.066 0.000 2.343 284 V HA -0.235 3.864 4.120 -0.036 0.000 0.247 284 V C 2.588 178.746 176.094 0.107 0.000 1.051 284 V CA 2.238 64.600 62.300 0.104 0.000 1.036 284 V CB -1.424 30.555 31.823 0.260 0.000 0.654 284 V HN 0.586 nan 8.190 nan 0.000 0.451 285 G N -0.538 108.337 108.800 0.126 0.000 2.422 285 G HA2 -0.197 3.742 3.960 -0.036 0.000 0.218 285 G HA3 -0.197 3.742 3.960 -0.036 0.000 0.218 285 G C 1.755 176.698 174.900 0.071 0.000 1.146 285 G CA 1.018 46.189 45.100 0.120 0.000 0.769 285 G HN 0.611 nan 8.290 nan 0.000 0.547 286 A N 0.668 123.525 122.820 0.062 0.000 1.902 286 A HA 0.051 4.350 4.320 -0.036 0.000 0.217 286 A C 2.457 179.885 177.584 -0.261 0.000 1.181 286 A CA 1.721 53.708 52.037 -0.084 0.000 0.623 286 A CB -0.347 18.638 19.000 -0.026 0.000 0.818 286 A HN 0.385 nan 8.150 nan 0.000 0.443 287 M N -0.727 118.777 119.600 -0.161 0.000 2.117 287 M HA -0.136 4.323 4.480 -0.036 0.000 0.262 287 M C 2.081 178.331 176.300 -0.083 0.000 1.065 287 M CA 1.384 56.587 55.300 -0.162 0.000 1.114 287 M CB -0.476 32.062 32.600 -0.103 0.000 1.361 287 M HN 0.251 nan 8.290 nan 0.000 0.408 288 V N 0.352 120.263 119.914 -0.006 0.000 2.358 288 V HA -0.266 3.832 4.120 -0.036 0.000 0.246 288 V C 2.262 178.437 176.094 0.134 0.000 1.047 288 V CA 1.747 64.089 62.300 0.070 0.000 1.035 288 V CB -0.820 31.065 31.823 0.103 0.000 0.658 288 V HN 0.520 nan 8.190 nan 0.000 0.452 289 Q N -0.430 119.432 119.800 0.104 0.000 2.061 289 Q HA -0.186 4.132 4.340 -0.036 0.000 0.204 289 Q C 2.291 178.419 176.000 0.213 0.000 0.984 289 Q CA 1.963 57.897 55.803 0.217 0.000 0.846 289 Q CB -0.271 28.383 28.738 -0.139 0.000 0.902 289 Q HN 0.571 nan 8.270 nan 0.000 0.421 290 I N 0.478 120.957 120.570 -0.152 0.000 2.142 290 I HA -0.296 3.852 4.170 -0.036 0.000 0.240 290 I C 2.264 178.432 176.117 0.085 0.000 1.078 290 I CA 1.160 62.372 61.300 -0.146 0.000 1.343 290 I CB -0.260 37.439 38.000 -0.502 0.000 1.046 290 I HN 0.185 nan 8.210 nan 0.000 0.405 291 I N 0.245 120.858 120.570 0.072 0.000 2.208 291 I HA -0.311 3.838 4.170 -0.036 0.000 0.245 291 I C 2.540 178.841 176.117 0.307 0.000 1.097 291 I CA 1.601 63.005 61.300 0.174 0.000 1.363 291 I CB -0.548 37.539 38.000 0.145 0.000 1.051 291 I HN 0.272 nan 8.210 nan 0.000 0.413 292 T N -0.408 114.311 114.554 0.275 0.000 2.674 292 T HA -0.196 4.132 4.350 -0.036 0.000 0.265 292 T C 1.705 176.520 174.700 0.191 0.000 1.039 292 T CA 1.685 63.924 62.100 0.231 0.000 1.150 292 T CB -0.353 68.649 68.868 0.224 0.000 0.864 292 T HN 0.291 nan 8.240 nan 0.000 0.427 293 Y N 0.328 120.784 120.300 0.260 0.000 2.397 293 Y HA 0.213 4.742 4.550 -0.035 0.000 0.292 293 Y C 2.704 178.737 175.900 0.223 0.000 1.115 293 Y CA 0.446 58.702 58.100 0.259 0.000 1.208 293 Y CB 0.066 38.786 38.460 0.435 0.000 1.046 293 Y HN -0.030 nan 8.280 nan 0.000 0.552 294 R N 0.165 120.884 120.500 0.366 0.000 2.080 294 R HA -0.093 4.225 4.340 -0.036 0.000 0.222 294 R C 0.822 177.252 176.300 0.216 0.000 1.107 294 R CA 1.790 58.046 56.100 0.260 0.000 0.980 294 R CB 0.099 30.520 30.300 0.202 0.000 0.879 294 R HN 0.248 nan 8.270 nan 0.000 0.439 295 D N -1.279 119.283 120.400 0.270 0.000 2.463 295 D HA -0.063 4.556 4.640 -0.036 0.000 0.237 295 D C 1.284 177.855 176.300 0.451 0.000 1.013 295 D CA 0.573 54.779 54.000 0.343 0.000 0.910 295 D CB -0.161 40.859 40.800 0.366 0.000 1.080 295 D HN 0.168 nan 8.370 nan 0.000 0.498 296 Y N 1.765 122.184 120.300 0.197 0.000 2.205 296 Y HA 0.112 4.640 4.550 -0.037 0.000 0.292 296 Y C 2.174 177.970 175.900 -0.174 0.000 1.119 296 Y CA 0.924 58.913 58.100 -0.186 0.000 1.117 296 Y CB -0.457 37.762 38.460 -0.402 0.000 1.037 296 Y HN -0.233 nan 8.280 nan 0.000 0.510 297 L N 0.527 121.601 121.223 -0.249 0.000 2.079 297 L HA -0.172 4.146 4.340 -0.036 0.000 0.210 297 L C -0.672 176.038 176.870 -0.266 0.000 1.081 297 L CA 1.382 55.977 54.840 -0.407 0.000 0.752 297 L CB -1.697 40.101 42.059 -0.435 0.000 0.896 297 L HN 0.249 nan 8.230 nan 0.000 0.433 298 P HA -0.162 nan 4.420 nan 0.000 0.218 298 P C 1.562 178.803 177.300 -0.098 0.000 1.148 298 P CA 1.112 64.179 63.100 -0.055 0.000 0.822 298 P CB 0.118 31.830 31.700 0.020 0.000 0.784 299 L N -1.965 119.169 121.223 -0.148 0.000 2.418 299 L HA -0.030 4.288 4.340 -0.036 0.000 0.218 299 L C 2.131 178.858 176.870 -0.240 0.000 1.125 299 L CA 1.147 55.900 54.840 -0.145 0.000 0.835 299 L CB -0.982 41.032 42.059 -0.076 0.000 0.953 299 L HN -0.145 nan 8.230 nan 0.000 0.454 300 V N -1.091 118.590 119.914 -0.388 0.000 2.379 300 V HA -0.144 3.954 4.120 -0.036 0.000 0.243 300 V C 2.099 178.018 176.094 -0.292 0.000 1.035 300 V CA 1.289 63.338 62.300 -0.417 0.000 1.035 300 V CB -0.188 31.284 31.823 -0.585 0.000 0.673 300 V HN 0.274 nan 8.190 nan 0.000 0.457 301 L N -0.143 120.948 121.223 -0.219 0.000 2.270 301 L HA 0.410 4.729 4.340 -0.036 0.000 0.210 301 L C 1.153 177.983 176.870 -0.066 0.000 1.104 301 L CA 0.833 55.599 54.840 -0.123 0.000 0.804 301 L CB -0.614 41.414 42.059 -0.052 0.000 0.937 301 L HN 0.545 nan 8.230 nan 0.000 0.450 302 G N -0.043 108.719 108.800 -0.064 0.000 2.705 302 G HA2 -0.151 3.788 3.960 -0.036 0.000 0.686 302 G HA3 -0.151 3.788 3.960 -0.036 0.000 0.686 302 G C -2.143 172.755 174.900 -0.004 0.000 1.285 302 G CA -0.397 44.685 45.100 -0.030 0.000 0.800 302 G HN -0.038 nan 8.290 nan 0.000 0.611 303 P HA -0.143 nan 4.420 nan 0.000 0.215 303 P C 1.802 179.113 177.300 0.017 0.000 1.153 303 P CA 2.376 65.484 63.100 0.014 0.000 0.853 303 P CB -0.081 31.626 31.700 0.012 0.000 0.788 304 T N 0.238 114.799 114.554 0.013 0.000 2.737 304 T HA -0.049 4.279 4.350 -0.036 0.000 0.265 304 T C 2.103 176.811 174.700 0.014 0.000 1.038 304 T CA 1.796 63.900 62.100 0.006 0.000 1.144 304 T CB -0.860 68.010 68.868 0.004 0.000 0.866 304 T HN 0.097 nan 8.240 nan 0.000 0.434 305 A N 0.944 123.799 122.820 0.059 0.000 1.969 305 A HA 0.017 4.315 4.320 -0.036 0.000 0.218 305 A C 2.206 179.900 177.584 0.183 0.000 1.169 305 A CA 1.473 53.607 52.037 0.163 0.000 0.635 305 A CB -0.610 18.523 19.000 0.222 0.000 0.810 305 A HN 0.403 nan 8.150 nan 0.000 0.445 306 M N 0.010 119.670 119.600 0.100 0.000 2.086 306 M HA -0.116 4.342 4.480 -0.036 0.000 0.261 306 M C 2.066 178.415 176.300 0.082 0.000 1.067 306 M CA 1.717 57.074 55.300 0.096 0.000 1.116 306 M CB -0.415 32.222 32.600 0.060 0.000 1.348 306 M HN 0.375 nan 8.290 nan 0.000 0.407 307 R N -0.523 120.000 120.500 0.037 0.000 2.096 307 R HA -0.161 4.157 4.340 -0.036 0.000 0.235 307 R C 2.396 178.670 176.300 -0.043 0.000 1.127 307 R CA 1.677 57.782 56.100 0.009 0.000 0.968 307 R CB -0.429 29.868 30.300 -0.004 0.000 0.861 307 R HN 0.449 nan 8.270 nan 0.000 0.440 308 K N -0.094 120.234 120.400 -0.120 0.000 2.025 308 K HA -0.153 4.145 4.320 -0.036 0.000 0.207 308 K C 1.385 177.764 176.600 -0.368 0.000 1.049 308 K CA 1.480 57.578 56.287 -0.316 0.000 0.933 308 K CB 0.024 32.196 32.500 -0.547 0.000 0.714 308 K HN 0.133 nan 8.250 nan 0.000 0.438 309 Y N -0.142 120.178 120.300 0.035 0.000 2.503 309 Y HA 0.203 4.732 4.550 -0.035 0.000 0.278 309 Y C 0.606 176.549 175.900 0.072 0.000 1.111 309 Y CA 0.241 58.371 58.100 0.051 0.000 1.270 309 Y CB 0.602 39.100 38.460 0.064 0.000 1.063 309 Y HN -0.081 nan 8.280 nan 0.000 0.548 310 L N 2.770 124.105 121.223 0.187 0.000 2.732 310 L HA 0.326 4.644 4.340 -0.036 0.000 0.246 310 L C -2.437 174.509 176.870 0.126 0.000 1.407 310 L CA -1.693 53.254 54.840 0.178 0.000 0.861 310 L CB 0.642 42.836 42.059 0.224 0.000 1.161 310 L HN -0.122 nan 8.230 nan 0.000 0.510 311 P HA 0.053 nan 4.420 nan 0.000 0.271 311 P C -0.048 177.300 177.300 0.080 0.000 1.233 311 P CA -0.139 62.994 63.100 0.055 0.000 0.789 311 P CB 0.448 32.158 31.700 0.016 0.000 0.951 312 T N 1.320 115.918 114.554 0.073 0.000 2.891 312 T HA -0.124 4.204 4.350 -0.036 0.000 0.296 312 T C 0.215 174.976 174.700 0.101 0.000 1.025 312 T CA 0.537 62.698 62.100 0.101 0.000 1.149 312 T CB -0.585 68.326 68.868 0.071 0.000 1.007 312 T HN 0.262 nan 8.240 nan 0.000 0.528 313 Y N 3.878 124.180 120.300 0.003 0.000 2.620 313 Y HA 0.072 4.600 4.550 -0.036 0.000 0.330 313 Y C 1.247 177.129 175.900 -0.031 0.000 1.186 313 Y CA -0.186 57.887 58.100 -0.045 0.000 1.467 313 Y CB 0.451 38.885 38.460 -0.045 0.000 1.262 313 Y HN 0.490 nan 8.280 nan 0.000 0.550 314 R N 2.492 122.620 120.500 -0.620 0.000 2.140 314 R HA 0.234 4.552 4.340 -0.036 0.000 0.200 314 R C -0.366 175.520 176.300 -0.690 0.000 1.069 314 R CA 0.998 56.809 56.100 -0.483 0.000 1.088 314 R CB -0.359 29.774 30.300 -0.279 0.000 1.012 314 R HN 0.734 nan 8.270 nan 0.000 0.500 315 S N -1.397 113.722 115.700 -0.968 0.000 2.633 315 S HA 0.148 4.596 4.470 -0.036 0.000 0.271 315 S C -1.332 173.079 174.600 -0.314 0.000 1.112 315 S CA -1.033 56.816 58.200 -0.585 0.000 0.828 315 S CB 0.652 63.699 63.200 -0.255 0.000 1.086 315 S HN 0.155 nan 8.310 nan 0.000 0.461 316 Y N 2.721 122.976 120.300 -0.075 0.000 2.620 316 Y HA 0.481 5.009 4.550 -0.036 0.000 0.330 316 Y C 0.025 175.898 175.900 -0.044 0.000 1.186 316 Y CA 0.012 58.126 58.100 0.023 0.000 1.467 316 Y CB 0.435 38.919 38.460 0.041 0.000 1.262 316 Y HN 0.838 nan 8.280 nan 0.000 0.550 317 N N 5.575 123.905 118.700 -0.617 0.000 2.518 317 N HA 0.071 4.789 4.740 -0.036 0.000 0.254 317 N C -0.007 175.028 175.510 -0.792 0.000 0.979 317 N CA -0.452 52.246 53.050 -0.586 0.000 0.930 317 N CB 0.639 38.965 38.487 -0.268 0.000 1.152 317 N HN 0.858 nan 8.380 nan 0.000 0.505 318 D N 1.518 121.416 120.400 -0.837 0.000 2.378 318 D HA -0.014 4.605 4.640 -0.036 0.000 0.227 318 D C -0.119 176.082 176.300 -0.165 0.000 1.012 318 D CA 0.412 54.121 54.000 -0.485 0.000 0.905 318 D CB 0.272 40.931 40.800 -0.235 0.000 0.895 318 D HN 0.222 nan 8.370 nan 0.000 0.532 319 S N -0.498 115.102 115.700 -0.166 0.000 2.540 319 S HA 0.148 4.596 4.470 -0.036 0.000 0.218 319 S C 0.518 175.092 174.600 -0.043 0.000 0.977 319 S CA -0.490 57.665 58.200 -0.075 0.000 0.918 319 S CB 0.968 64.124 63.200 -0.074 0.000 0.806 319 S HN 0.108 nan 8.310 nan 0.000 0.496 320 V N 3.447 123.331 119.914 -0.049 0.000 2.408 320 V HA 0.185 4.283 4.120 -0.036 0.000 0.267 320 V C 0.052 176.174 176.094 0.048 0.000 1.047 320 V CA -0.790 61.510 62.300 -0.001 0.000 0.937 320 V CB 0.964 32.787 31.823 0.000 0.000 0.999 320 V HN 0.208 nan 8.190 nan 0.000 0.472 321 D N 8.521 128.945 120.400 0.040 0.000 2.346 321 D HA 0.127 4.746 4.640 -0.036 0.000 0.260 321 D C -1.230 175.086 176.300 0.027 0.000 1.252 321 D CA -1.681 52.345 54.000 0.043 0.000 0.895 321 D CB 1.676 42.495 40.800 0.030 0.000 1.097 321 D HN 0.317 nan 8.370 nan 0.000 0.489 322 P HA 0.042 nan 4.420 nan 0.000 0.255 322 P C 0.180 177.359 177.300 -0.202 0.000 1.248 322 P CA -0.073 63.005 63.100 -0.037 0.000 0.807 322 P CB 0.490 32.256 31.700 0.110 0.000 1.150 323 R N 0.382 120.796 120.500 -0.142 0.000 2.679 323 R HA 0.186 4.504 4.340 -0.036 0.000 0.268 323 R C 0.682 176.867 176.300 -0.192 0.000 1.044 323 R CA -0.510 55.490 56.100 -0.166 0.000 1.105 323 R CB 0.338 30.590 30.300 -0.079 0.000 0.989 323 R HN 0.032 nan 8.270 nan 0.000 0.447 324 I N 2.235 122.684 120.570 -0.202 0.000 2.556 324 I HA 0.028 4.177 4.170 -0.036 0.000 0.284 324 I C 0.867 176.932 176.117 -0.087 0.000 1.114 324 I CA 0.078 61.252 61.300 -0.211 0.000 1.418 324 I CB 0.476 38.391 38.000 -0.142 0.000 1.394 324 I HN 0.663 nan 8.210 nan 0.000 0.552 325 A N 5.986 128.764 122.820 -0.070 0.000 2.354 325 A HA 0.160 4.459 4.320 -0.036 0.000 0.269 325 A C 1.375 179.003 177.584 0.073 0.000 1.109 325 A CA -0.412 51.631 52.037 0.011 0.000 0.800 325 A CB 0.183 19.187 19.000 0.006 0.000 1.045 325 A HN 0.814 nan 8.150 nan 0.000 0.489 326 N N 1.412 120.163 118.700 0.086 0.000 2.061 326 N HA -0.175 4.543 4.740 -0.036 0.000 0.193 326 N C 1.711 177.288 175.510 0.113 0.000 1.030 326 N CA 1.962 55.096 53.050 0.140 0.000 0.856 326 N CB -0.194 38.389 38.487 0.160 0.000 1.023 326 N HN 0.515 nan 8.380 nan 0.000 0.424 327 V N 0.707 120.618 119.914 -0.005 0.000 2.392 327 V HA -0.215 3.884 4.120 -0.036 0.000 0.249 327 V C 2.121 178.118 176.094 -0.162 0.000 1.059 327 V CA 1.710 63.865 62.300 -0.242 0.000 1.051 327 V CB -0.779 30.490 31.823 -0.923 0.000 0.658 327 V HN 0.316 nan 8.190 nan 0.000 0.455 328 F N 1.876 121.718 119.950 -0.179 0.000 2.126 328 F HA -0.234 4.272 4.527 -0.034 0.000 0.299 328 F C 2.693 178.493 175.800 -0.001 0.000 1.096 328 F CA 2.484 60.424 58.000 -0.101 0.000 1.255 328 F CB -0.786 38.132 39.000 -0.137 0.000 0.997 328 F HN 0.412 nan 8.300 nan 0.000 0.479 329 T N -2.103 112.498 114.554 0.079 0.000 2.849 329 T HA -0.255 4.073 4.350 -0.036 0.000 0.270 329 T C 1.941 176.607 174.700 -0.057 0.000 1.066 329 T CA 1.788 63.909 62.100 0.035 0.000 1.130 329 T CB -0.708 68.229 68.868 0.117 0.000 0.864 329 T HN 0.492 nan 8.240 nan 0.000 0.481 330 N N 0.653 119.308 118.700 -0.074 0.000 2.436 330 N HA 0.180 4.899 4.740 -0.036 0.000 0.178 330 N C 2.270 177.780 175.510 -0.000 0.000 1.026 330 N CA 0.811 53.833 53.050 -0.048 0.000 0.880 330 N CB -0.077 38.389 38.487 -0.036 0.000 1.061 330 N HN 0.501 nan 8.380 nan 0.000 0.434 331 A N 0.471 123.235 122.820 -0.093 0.000 1.933 331 A HA -0.108 4.190 4.320 -0.036 0.000 0.218 331 A C 1.731 179.313 177.584 -0.004 0.000 1.175 331 A CA 0.779 52.775 52.037 -0.068 0.000 0.628 331 A CB -0.835 18.073 19.000 -0.154 0.000 0.814 331 A HN 0.372 nan 8.150 nan 0.000 0.444 332 F N 0.775 120.484 119.950 -0.401 0.000 2.604 332 F HA 0.022 4.527 4.527 -0.037 0.000 0.298 332 F C 1.932 177.644 175.800 -0.147 0.000 1.131 332 F CA 0.523 58.335 58.000 -0.312 0.000 1.457 332 F CB -0.171 38.320 39.000 -0.848 0.000 1.095 332 F HN 0.150 nan 8.300 nan 0.000 0.574 333 R N -0.631 119.777 120.500 -0.152 0.000 2.357 333 R HA -0.174 4.144 4.340 -0.036 0.000 0.202 333 R C 1.770 177.925 176.300 -0.241 0.000 1.047 333 R CA 0.821 56.667 56.100 -0.423 0.000 1.034 333 R CB -0.865 29.223 30.300 -0.355 0.000 0.875 333 R HN 0.589 nan 8.270 nan 0.000 0.473 334 Y N -1.053 119.154 120.300 -0.154 0.000 2.298 334 Y HA -0.087 4.441 4.550 -0.037 0.000 0.287 334 Y C 1.999 177.812 175.900 -0.146 0.000 1.164 334 Y CA 1.011 59.006 58.100 -0.175 0.000 1.229 334 Y CB -0.877 37.431 38.460 -0.254 0.000 0.977 334 Y HN -0.067 nan 8.280 nan 0.000 0.538 335 G N -0.172 107.740 108.800 -1.480 0.000 2.479 335 G HA2 -0.270 3.669 3.960 -0.036 0.000 0.220 335 G HA3 -0.270 3.669 3.960 -0.036 0.000 0.220 335 G C 1.117 175.798 174.900 -0.365 0.000 1.115 335 G CA 1.010 45.435 45.100 -1.124 0.000 0.757 335 G HN 0.727 nan 8.290 nan 0.000 0.560 336 H N 0.164 119.132 119.070 -0.170 0.000 2.457 336 H HA -0.093 4.440 4.556 -0.038 0.000 0.297 336 H C 2.842 178.189 175.328 0.030 0.000 1.092 336 H CA 1.251 57.283 56.048 -0.028 0.000 1.309 336 H CB 0.144 29.927 29.762 0.037 0.000 1.382 336 H HN 0.509 nan 8.280 nan 0.000 0.535 337 T N -1.005 113.638 114.554 0.148 0.000 3.072 337 T HA -0.016 4.313 4.350 -0.036 0.000 0.266 337 T C 1.626 176.357 174.700 0.051 0.000 1.127 337 T CA 0.449 62.614 62.100 0.108 0.000 1.107 337 T CB -0.186 68.717 68.868 0.058 0.000 0.910 337 T HN 0.284 nan 8.240 nan 0.000 0.513 338 L N -0.124 121.102 121.223 0.005 0.000 2.529 338 L HA 0.438 4.757 4.340 -0.036 0.000 0.223 338 L C 0.812 177.713 176.870 0.051 0.000 1.113 338 L CA -0.154 54.696 54.840 0.015 0.000 0.861 338 L CB -0.208 41.832 42.059 -0.032 0.000 1.012 338 L HN 0.240 nan 8.230 nan 0.000 0.461 339 I N 0.944 121.551 120.570 0.061 0.000 2.533 339 I HA -0.018 4.131 4.170 -0.036 0.000 0.284 339 I C 0.531 176.701 176.117 0.088 0.000 1.109 339 I CA 0.185 61.532 61.300 0.078 0.000 1.412 339 I CB 0.417 38.461 38.000 0.073 0.000 1.396 339 I HN 0.180 nan 8.210 nan 0.000 0.543 340 Q N 8.521 128.398 119.800 0.129 0.000 2.260 340 Q HA 0.213 4.532 4.340 -0.036 0.000 0.242 340 Q C -1.528 174.511 176.000 0.065 0.000 0.932 340 Q CA -1.556 54.351 55.803 0.173 0.000 0.891 340 Q CB 1.215 30.176 28.738 0.371 0.000 1.222 340 Q HN 0.421 nan 8.270 nan 0.000 0.453 341 P HA -0.019 nan 4.420 nan 0.000 0.242 341 P C -0.510 176.356 177.300 -0.723 0.000 1.197 341 P CA 0.902 63.764 63.100 -0.397 0.000 0.765 341 P CB 0.228 31.609 31.700 -0.532 0.000 0.936 342 F N -0.905 118.954 119.950 -0.151 0.000 2.603 342 F HA 0.482 4.989 4.527 -0.034 0.000 0.317 342 F C 0.562 176.125 175.800 -0.395 0.000 1.066 342 F CA -1.506 56.252 58.000 -0.403 0.000 0.941 342 F CB 1.726 40.237 39.000 -0.815 0.000 1.291 342 F HN -0.361 nan 8.300 nan 0.000 0.472 343 M N 3.015 122.517 119.600 -0.162 0.000 2.113 343 M HA 0.489 4.947 4.480 -0.036 0.000 0.352 343 M C -1.848 174.329 176.300 -0.206 0.000 1.170 343 M CA -0.289 54.949 55.300 -0.103 0.000 1.053 343 M CB 0.428 32.966 32.600 -0.103 0.000 1.601 343 M HN 0.496 nan 8.290 nan 0.000 0.459 344 F N 4.425 124.392 119.950 0.030 0.000 2.408 344 F HA 0.537 5.042 4.527 -0.037 0.000 0.344 344 F C 0.144 175.922 175.800 -0.036 0.000 1.112 344 F CA -0.376 57.621 58.000 -0.005 0.000 1.096 344 F CB 1.118 40.127 39.000 0.015 0.000 1.129 344 F HN 0.488 nan 8.300 nan 0.000 0.486 345 R N 3.947 124.499 120.500 0.086 0.000 2.561 345 R HA 0.743 5.062 4.340 -0.036 0.000 0.297 345 R C -1.465 174.814 176.300 -0.034 0.000 0.969 345 R CA -0.854 55.246 56.100 -0.001 0.000 0.879 345 R CB 2.158 32.426 30.300 -0.053 0.000 1.178 345 R HN 0.606 nan 8.270 nan 0.000 0.445 346 L N 1.974 123.134 121.223 -0.104 0.000 2.370 346 L HA 0.425 4.743 4.340 -0.036 0.000 0.266 346 L C -0.232 176.486 176.870 -0.253 0.000 1.002 346 L CA -1.163 53.567 54.840 -0.182 0.000 0.818 346 L CB 2.019 43.929 42.059 -0.249 0.000 1.325 346 L HN 0.674 nan 8.230 nan 0.000 0.418 347 D N 0.073 120.332 120.400 -0.234 0.000 2.447 347 D HA 0.014 4.632 4.640 -0.036 0.000 0.265 347 D C 0.765 176.882 176.300 -0.305 0.000 1.250 347 D CA -0.481 53.390 54.000 -0.215 0.000 1.046 347 D CB 0.232 40.949 40.800 -0.139 0.000 1.095 347 D HN 0.561 nan 8.370 nan 0.000 0.555 348 N N -0.436 118.138 118.700 -0.211 0.000 2.443 348 N HA -0.230 4.488 4.740 -0.036 0.000 0.184 348 N C 1.054 176.468 175.510 -0.160 0.000 1.037 348 N CA 0.947 53.881 53.050 -0.194 0.000 0.896 348 N CB -0.592 37.839 38.487 -0.094 0.000 0.959 348 N HN 0.645 nan 8.380 nan 0.000 0.442 349 R N -1.991 118.413 120.500 -0.159 0.000 2.388 349 R HA 0.139 4.457 4.340 -0.036 0.000 0.247 349 R C -0.424 175.702 176.300 -0.291 0.000 0.931 349 R CA -0.572 55.457 56.100 -0.119 0.000 1.082 349 R CB -0.830 29.442 30.300 -0.048 0.000 1.135 349 R HN -0.040 nan 8.270 nan 0.000 0.525 350 Y N 0.422 120.402 120.300 -0.533 0.000 4.177 350 Y HA -0.269 4.260 4.550 -0.036 0.000 0.227 350 Y C -0.172 175.481 175.900 -0.412 0.000 1.154 350 Y CA 0.780 58.487 58.100 -0.655 0.000 1.887 350 Y CB -1.441 36.162 38.460 -1.429 0.000 1.594 350 Y HN 0.372 nan 8.280 nan 0.000 0.668 351 Q N -0.079 119.610 119.800 -0.184 0.000 2.204 351 Q HA 0.435 4.753 4.340 -0.036 0.000 0.254 351 Q C -2.207 173.739 176.000 -0.090 0.000 0.981 351 Q CA -2.285 53.458 55.803 -0.100 0.000 0.897 351 Q CB 0.702 29.398 28.738 -0.071 0.000 1.273 351 Q HN -0.060 nan 8.270 nan 0.000 0.464 352 P HA -0.024 nan 4.420 nan 0.000 0.260 352 P C -0.344 176.921 177.300 -0.058 0.000 1.185 352 P CA 0.512 63.587 63.100 -0.042 0.000 0.763 352 P CB 0.199 31.883 31.700 -0.028 0.000 0.776 353 M N 4.334 123.895 119.600 -0.065 0.000 2.341 353 M HA 0.065 4.523 4.480 -0.036 0.000 0.336 353 M C 0.141 176.409 176.300 -0.054 0.000 1.489 353 M CA -0.041 55.218 55.300 -0.068 0.000 1.278 353 M CB 0.038 32.590 32.600 -0.080 0.000 1.657 353 M HN 0.265 nan 8.290 nan 0.000 0.455 354 E N 5.976 126.148 120.200 -0.046 0.000 2.391 354 E HA 0.187 4.515 4.350 -0.036 0.000 0.255 354 E C -1.598 174.984 176.600 -0.030 0.000 1.187 354 E CA -1.401 54.977 56.400 -0.036 0.000 0.941 354 E CB -0.068 29.614 29.700 -0.029 0.000 1.010 354 E HN 0.549 nan 8.360 nan 0.000 0.458 355 P HA 0.015 nan 4.420 nan 0.000 0.236 355 P C -0.443 176.841 177.300 -0.027 0.000 1.177 355 P CA 0.607 63.697 63.100 -0.018 0.000 0.773 355 P CB 0.514 32.211 31.700 -0.005 0.000 0.878 356 N N 0.890 119.568 118.700 -0.036 0.000 2.727 356 N HA 0.152 4.870 4.740 -0.036 0.000 0.252 356 N C -2.181 173.283 175.510 -0.077 0.000 1.283 356 N CA -1.207 51.812 53.050 -0.053 0.000 0.782 356 N CB 1.564 40.030 38.487 -0.035 0.000 1.199 356 N HN 0.168 nan 8.380 nan 0.000 0.520 357 P HA 0.052 nan 4.420 nan 0.000 0.245 357 P C -0.067 177.149 177.300 -0.141 0.000 1.212 357 P CA 0.367 63.419 63.100 -0.081 0.000 0.774 357 P CB 0.850 32.519 31.700 -0.051 0.000 0.999 358 R N 0.235 120.596 120.500 -0.232 0.000 2.576 358 R HA 0.380 4.698 4.340 -0.036 0.000 0.283 358 R C -1.266 174.872 176.300 -0.269 0.000 1.493 358 R CA -0.318 55.508 56.100 -0.457 0.000 1.170 358 R CB 1.184 31.049 30.300 -0.724 0.000 1.189 358 R HN -0.197 nan 8.270 nan 0.000 0.542 359 V N 4.981 124.809 119.914 -0.143 0.000 2.407 359 V HA 0.362 4.461 4.120 -0.036 0.000 0.278 359 V C -2.036 174.117 176.094 0.099 0.000 1.037 359 V CA -2.340 59.950 62.300 -0.017 0.000 0.900 359 V CB 1.455 33.226 31.823 -0.086 0.000 0.983 359 V HN 0.567 nan 8.190 nan 0.000 0.459 360 P HA 0.013 nan 4.420 nan 0.000 0.264 360 P C 0.713 177.871 177.300 -0.237 0.000 1.183 360 P CA -0.008 63.034 63.100 -0.098 0.000 0.763 360 P CB 0.600 32.265 31.700 -0.058 0.000 0.807 361 L N 3.880 124.881 121.223 -0.370 0.000 2.127 361 L HA -0.200 4.118 4.340 -0.036 0.000 0.211 361 L C 2.079 178.390 176.870 -0.932 0.000 1.089 361 L CA 2.113 56.604 54.840 -0.582 0.000 0.757 361 L CB -1.163 40.627 42.059 -0.449 0.000 0.899 361 L HN 0.382 nan 8.230 nan 0.000 0.434 362 S N -1.424 114.043 115.700 -0.390 0.000 2.537 362 S HA -0.136 4.313 4.470 -0.036 0.000 0.240 362 S C 1.692 176.272 174.600 -0.033 0.000 0.981 362 S CA 0.702 58.871 58.200 -0.052 0.000 0.948 362 S CB -0.379 62.875 63.200 0.091 0.000 0.759 362 S HN 0.476 nan 8.310 nan 0.000 0.531 363 R N 0.286 120.697 120.500 -0.149 0.000 2.565 363 R HA 0.296 4.614 4.340 -0.036 0.000 0.347 363 R C 1.134 177.397 176.300 -0.060 0.000 1.010 363 R CA 0.449 56.539 56.100 -0.016 0.000 1.126 363 R CB 1.095 31.418 30.300 0.037 0.000 1.331 363 R HN 0.462 nan 8.270 nan 0.000 0.552 364 V N -3.207 116.543 119.914 -0.274 0.000 3.604 364 V HA 0.379 4.477 4.120 -0.036 0.000 0.277 364 V C 0.385 176.381 176.094 -0.164 0.000 1.399 364 V CA -0.179 61.976 62.300 -0.242 0.000 1.034 364 V CB -0.212 31.436 31.823 -0.292 0.000 0.824 364 V HN -0.057 nan 8.190 nan 0.000 0.439 365 F N 2.063 122.033 119.950 0.032 0.000 2.590 365 F HA 0.394 4.900 4.527 -0.034 0.000 0.389 365 F C 0.900 176.674 175.800 -0.043 0.000 1.049 365 F CA 0.339 58.305 58.000 -0.058 0.000 1.199 365 F CB -0.301 38.821 39.000 0.203 0.000 1.058 365 F HN 0.130 nan 8.300 nan 0.000 0.556 366 F N 0.616 120.651 119.950 0.141 0.000 3.006 366 F HA -0.294 4.211 4.527 -0.038 0.000 0.289 366 F C 1.080 176.924 175.800 0.072 0.000 0.772 366 F CA 0.246 58.272 58.000 0.043 0.000 1.162 366 F CB -1.896 37.071 39.000 -0.054 0.000 1.382 366 F HN 0.516 nan 8.300 nan 0.000 0.406 367 A N 0.416 123.312 122.820 0.127 0.000 3.118 367 A HA 0.497 4.795 4.320 -0.036 0.000 0.256 367 A C 1.517 179.041 177.584 -0.100 0.000 1.667 367 A CA 0.353 52.425 52.037 0.059 0.000 1.338 367 A CB -0.497 18.431 19.000 -0.120 0.000 1.127 367 A HN 0.514 nan 8.150 nan 0.000 0.634 368 S N 0.833 116.576 115.700 0.071 0.000 2.419 368 S HA -0.197 4.251 4.470 -0.036 0.000 0.233 368 S C 1.765 176.399 174.600 0.056 0.000 1.016 368 S CA 1.023 59.280 58.200 0.095 0.000 0.974 368 S CB -0.755 62.362 63.200 -0.138 0.000 0.786 368 S HN 0.990 nan 8.310 nan 0.000 0.492 369 W N 2.621 123.897 121.300 -0.040 0.000 2.350 369 W HA -0.065 4.573 4.660 -0.037 0.000 0.289 369 W C 1.668 178.170 176.519 -0.028 0.000 1.215 369 W CA 0.819 58.123 57.345 -0.068 0.000 1.236 369 W CB -0.825 28.586 29.460 -0.082 0.000 1.130 369 W HN 0.302 nan 8.180 nan 0.000 0.541 370 R N 0.814 120.741 120.500 -0.954 0.000 2.115 370 R HA -0.074 4.245 4.340 -0.036 0.000 0.230 370 R C 2.375 178.476 176.300 -0.332 0.000 1.111 370 R CA 1.663 57.223 56.100 -0.899 0.000 0.976 370 R CB -0.563 29.149 30.300 -0.979 0.000 0.870 370 R HN 0.124 nan 8.270 nan 0.000 0.445 371 V N 0.378 120.199 119.914 -0.156 0.000 2.323 371 V HA -0.175 3.923 4.120 -0.036 0.000 0.244 371 V C 2.307 178.399 176.094 -0.003 0.000 1.041 371 V CA 1.428 63.706 62.300 -0.037 0.000 1.025 371 V CB -0.240 31.626 31.823 0.071 0.000 0.656 371 V HN 0.083 nan 8.190 nan 0.000 0.451 372 V N -0.196 119.740 119.914 0.037 0.000 2.307 372 V HA -0.155 3.943 4.120 -0.036 0.000 0.245 372 V C 1.989 178.036 176.094 -0.077 0.000 1.045 372 V CA 1.895 64.158 62.300 -0.061 0.000 1.024 372 V CB -0.407 31.269 31.823 -0.245 0.000 0.651 372 V HN 0.446 nan 8.190 nan 0.000 0.449 373 L N -0.991 120.222 121.223 -0.017 0.000 2.616 373 L HA 0.259 4.578 4.340 -0.036 0.000 0.229 373 L C 1.007 177.906 176.870 0.048 0.000 1.110 373 L CA 0.361 55.234 54.840 0.055 0.000 0.884 373 L CB 0.130 42.298 42.059 0.181 0.000 1.115 373 L HN 0.280 nan 8.230 nan 0.000 0.481 374 E N 0.549 120.726 120.200 -0.039 0.000 2.939 374 E HA 0.303 4.631 4.350 -0.036 0.000 0.215 374 E C 0.704 177.263 176.600 -0.068 0.000 1.025 374 E CA 0.198 56.560 56.400 -0.063 0.000 1.259 374 E CB 0.788 30.391 29.700 -0.162 0.000 1.228 374 E HN 0.339 nan 8.360 nan 0.000 0.443 375 G N 0.580 109.356 108.800 -0.040 0.000 2.163 375 G HA2 -0.192 3.746 3.960 -0.036 0.000 0.213 375 G HA3 -0.192 3.746 3.960 -0.036 0.000 0.213 375 G C 0.661 175.534 174.900 -0.046 0.000 0.991 375 G CA -0.191 44.885 45.100 -0.041 0.000 0.653 375 G HN 0.837 nan 8.290 nan 0.000 0.518 376 G N -0.322 108.451 108.800 -0.046 0.000 2.698 376 G HA2 -0.026 3.913 3.960 -0.036 0.000 0.233 376 G HA3 -0.026 3.913 3.960 -0.036 0.000 0.233 376 G C 1.036 175.900 174.900 -0.061 0.000 1.352 376 G CA 0.725 45.798 45.100 -0.045 0.000 0.879 376 G HN 1.765 nan 8.290 nan 0.000 0.567 377 I N -2.673 117.861 120.570 -0.061 0.000 3.059 377 I HA 0.187 4.336 4.170 -0.036 0.000 0.270 377 I C 1.639 177.722 176.117 -0.056 0.000 1.238 377 I CA 1.581 62.844 61.300 -0.062 0.000 1.478 377 I CB -0.253 37.708 38.000 -0.066 0.000 1.097 377 I HN 0.306 nan 8.210 nan 0.000 0.455 378 D N 2.878 123.242 120.400 -0.061 0.000 2.092 378 D HA -0.097 4.521 4.640 -0.036 0.000 0.193 378 D C -0.333 175.905 176.300 -0.104 0.000 0.994 378 D CA 1.669 55.625 54.000 -0.074 0.000 0.828 378 D CB -1.707 39.047 40.800 -0.078 0.000 0.963 378 D HN 0.336 nan 8.370 nan 0.000 0.450 379 P HA -0.050 nan 4.420 nan 0.000 0.218 379 P C 1.551 178.801 177.300 -0.083 0.000 1.149 379 P CA 0.821 63.846 63.100 -0.123 0.000 0.817 379 P CB 0.062 31.700 31.700 -0.103 0.000 0.785 380 I N -1.517 119.019 120.570 -0.057 0.000 2.233 380 I HA -0.182 3.966 4.170 -0.036 0.000 0.243 380 I C 2.245 178.368 176.117 0.009 0.000 1.093 380 I CA 1.179 62.467 61.300 -0.020 0.000 1.380 380 I CB -0.573 37.408 38.000 -0.032 0.000 1.067 380 I HN -0.127 nan 8.210 nan 0.000 0.413 381 L N 0.162 121.382 121.223 -0.005 0.000 2.083 381 L HA -0.178 4.140 4.340 -0.036 0.000 0.209 381 L C 2.754 179.661 176.870 0.061 0.000 1.083 381 L CA 1.299 56.156 54.840 0.028 0.000 0.752 381 L CB -0.531 41.536 42.059 0.014 0.000 0.899 381 L HN 0.176 nan 8.230 nan 0.000 0.433 382 R N -0.198 120.292 120.500 -0.016 0.000 2.075 382 R HA -0.102 4.216 4.340 -0.036 0.000 0.232 382 R C 2.388 178.743 176.300 0.092 0.000 1.126 382 R CA 1.280 57.351 56.100 -0.050 0.000 0.963 382 R CB -0.710 29.269 30.300 -0.536 0.000 0.858 382 R HN 0.418 nan 8.270 nan 0.000 0.435 383 G N 1.096 109.922 108.800 0.044 0.000 2.442 383 G HA2 -0.229 3.709 3.960 -0.036 0.000 0.219 383 G HA3 -0.229 3.709 3.960 -0.036 0.000 0.219 383 G C 1.429 176.410 174.900 0.135 0.000 1.141 383 G CA 0.476 45.644 45.100 0.114 0.000 0.763 383 G HN 0.141 nan 8.290 nan 0.000 0.554 384 L N -0.411 120.895 121.223 0.139 0.000 2.141 384 L HA 0.035 4.354 4.340 -0.036 0.000 0.209 384 L C 3.023 179.991 176.870 0.163 0.000 1.094 384 L CA 0.801 55.726 54.840 0.141 0.000 0.763 384 L CB -0.229 41.905 42.059 0.126 0.000 0.908 384 L HN 0.247 nan 8.230 nan 0.000 0.437 385 M N -1.104 118.633 119.600 0.228 0.000 2.236 385 M HA -0.029 4.429 4.480 -0.036 0.000 0.266 385 M C 1.720 178.269 176.300 0.416 0.000 1.070 385 M CA 1.334 56.812 55.300 0.295 0.000 1.137 385 M CB -0.096 32.751 32.600 0.411 0.000 1.378 385 M HN 0.220 nan 8.290 nan 0.000 0.426 386 A N -0.199 122.861 122.820 0.401 0.000 2.500 386 A HA 0.278 4.576 4.320 -0.036 0.000 0.267 386 A C 0.107 177.742 177.584 0.085 0.000 1.290 386 A CA -0.143 52.076 52.037 0.302 0.000 0.928 386 A CB -0.105 18.994 19.000 0.166 0.000 1.066 386 A HN 0.239 nan 8.150 nan 0.000 0.516 387 T N 1.905 116.465 114.554 0.009 0.000 2.841 387 T HA 0.538 4.867 4.350 -0.036 0.000 0.283 387 T C -3.012 171.632 174.700 -0.095 0.000 1.000 387 T CA -1.156 60.828 62.100 -0.193 0.000 0.977 387 T CB 1.847 70.396 68.868 -0.530 0.000 0.979 387 T HN 0.013 nan 8.240 nan 0.000 0.446 388 P HA 0.420 nan 4.420 nan 0.000 0.271 388 P C -0.588 176.712 177.300 0.001 0.000 1.218 388 P CA -0.457 62.634 63.100 -0.015 0.000 0.780 388 P CB 0.364 32.059 31.700 -0.010 0.000 0.901 389 A N 2.554 125.402 122.820 0.046 0.000 2.346 389 A HA 0.199 4.498 4.320 -0.036 0.000 0.252 389 A C 0.381 178.003 177.584 0.063 0.000 1.089 389 A CA -0.298 51.779 52.037 0.067 0.000 0.797 389 A CB -0.064 18.982 19.000 0.076 0.000 1.047 389 A HN 0.556 nan 8.150 nan 0.000 0.494 390 K N 0.429 120.874 120.400 0.075 0.000 2.298 390 K HA 0.334 4.632 4.320 -0.036 0.000 0.280 390 K C -0.806 175.827 176.600 0.056 0.000 1.032 390 K CA -0.422 55.908 56.287 0.071 0.000 0.958 390 K CB 0.367 32.914 32.500 0.078 0.000 0.978 390 K HN 0.518 nan 8.250 nan 0.000 0.472 391 L N 4.301 125.553 121.223 0.049 0.000 2.305 391 L HA 0.218 4.536 4.340 -0.036 0.000 0.281 391 L C -0.442 176.450 176.870 0.036 0.000 1.085 391 L CA -0.098 54.766 54.840 0.040 0.000 0.813 391 L CB 0.774 42.852 42.059 0.032 0.000 1.157 391 L HN 0.678 nan 8.230 nan 0.000 0.436 392 N N 4.686 123.405 118.700 0.031 0.000 2.442 392 N HA 0.272 4.991 4.740 -0.036 0.000 0.265 392 N C -1.010 174.504 175.510 0.008 0.000 1.138 392 N CA 0.187 53.249 53.050 0.020 0.000 0.956 392 N CB 0.323 38.818 38.487 0.014 0.000 1.067 392 N HN 0.624 nan 8.380 nan 0.000 0.474 393 R N 2.345 122.849 120.500 0.007 0.000 2.837 393 R HA 0.227 4.546 4.340 -0.036 0.000 0.271 393 R C 0.733 177.030 176.300 -0.005 0.000 0.993 393 R CA -0.744 55.358 56.100 0.002 0.000 0.931 393 R CB 1.275 31.581 30.300 0.011 0.000 1.206 393 R HN 0.562 nan 8.270 nan 0.000 0.474 394 Q N 0.881 120.676 119.800 -0.009 0.000 2.291 394 Q HA -0.147 4.171 4.340 -0.036 0.000 0.206 394 Q C 0.774 176.771 176.000 -0.004 0.000 0.976 394 Q CA 1.431 57.225 55.803 -0.015 0.000 0.875 394 Q CB 0.041 28.770 28.738 -0.016 0.000 0.927 394 Q HN 0.466 nan 8.270 nan 0.000 0.450 395 N N -0.798 117.905 118.700 0.005 0.000 2.234 395 N HA -0.010 4.709 4.740 -0.036 0.000 0.227 395 N C -0.589 174.932 175.510 0.019 0.000 1.151 395 N CA 0.016 53.073 53.050 0.012 0.000 0.865 395 N CB 0.645 39.139 38.487 0.011 0.000 1.066 395 N HN 0.102 nan 8.380 nan 0.000 0.515 396 Q N 0.531 120.344 119.800 0.021 0.000 3.316 396 Q HA 0.376 4.695 4.340 -0.036 0.000 0.295 396 Q C 0.328 176.350 176.000 0.036 0.000 0.805 396 Q CA -0.127 55.694 55.803 0.030 0.000 0.914 396 Q CB 0.749 29.505 28.738 0.030 0.000 1.514 396 Q HN 0.158 nan 8.270 nan 0.000 0.387 397 I N 0.098 120.695 120.570 0.045 0.000 2.235 397 I HA 0.083 4.231 4.170 -0.036 0.000 0.241 397 I C 0.879 177.063 176.117 0.112 0.000 1.085 397 I CA 0.698 62.032 61.300 0.057 0.000 1.378 397 I CB 0.336 38.367 38.000 0.052 0.000 1.076 397 I HN 0.307 nan 8.210 nan 0.000 0.415 398 A N 0.201 123.098 122.820 0.130 0.000 2.549 398 A HA 0.581 4.879 4.320 -0.036 0.000 0.297 398 A C -0.641 176.981 177.584 0.064 0.000 1.061 398 A CA -0.589 51.523 52.037 0.126 0.000 0.690 398 A CB 1.207 20.326 19.000 0.199 0.000 1.287 398 A HN 0.021 nan 8.150 nan 0.000 0.402 399 V N -0.235 119.701 119.914 0.036 0.000 3.003 399 V HA 0.373 4.472 4.120 -0.036 0.000 0.305 399 V C 0.543 176.626 176.094 -0.018 0.000 1.078 399 V CA 0.120 62.422 62.300 0.004 0.000 1.083 399 V CB 0.828 32.642 31.823 -0.016 0.000 1.039 399 V HN 0.772 nan 8.190 nan 0.000 0.481 400 D N 0.776 121.159 120.400 -0.028 0.000 2.310 400 D HA -0.063 4.555 4.640 -0.036 0.000 0.212 400 D C 1.922 178.198 176.300 -0.040 0.000 0.965 400 D CA 0.874 54.853 54.000 -0.035 0.000 0.879 400 D CB 0.081 40.863 40.800 -0.029 0.000 0.921 400 D HN 0.728 nan 8.370 nan 0.000 0.510 401 E N 0.215 120.382 120.200 -0.055 0.000 2.160 401 E HA -0.141 4.187 4.350 -0.036 0.000 0.195 401 E C 2.199 178.831 176.600 0.053 0.000 0.991 401 E CA 0.686 57.069 56.400 -0.028 0.000 0.810 401 E CB -0.033 29.608 29.700 -0.099 0.000 0.742 401 E HN 0.574 nan 8.360 nan 0.000 0.466 402 I N -3.329 117.235 120.570 -0.011 0.000 4.035 402 I HA 0.216 4.365 4.170 -0.036 0.000 0.321 402 I C 2.254 178.269 176.117 -0.170 0.000 1.289 402 I CA 0.012 61.246 61.300 -0.109 0.000 1.236 402 I CB 0.136 38.036 38.000 -0.166 0.000 1.076 402 I HN -0.179 nan 8.210 nan 0.000 0.418 403 R N 0.916 121.354 120.500 -0.105 0.000 2.189 403 R HA 0.096 4.414 4.340 -0.036 0.000 0.203 403 R C 1.548 177.797 176.300 -0.085 0.000 1.012 403 R CA 0.724 56.763 56.100 -0.102 0.000 1.015 403 R CB 0.381 30.648 30.300 -0.056 0.000 0.938 403 R HN 0.333 nan 8.270 nan 0.000 0.472 404 E N -0.591 119.572 120.200 -0.062 0.000 2.391 404 E HA 0.094 4.422 4.350 -0.036 0.000 0.206 404 E C 0.722 177.305 176.600 -0.029 0.000 0.851 404 E CA 0.353 56.727 56.400 -0.043 0.000 1.059 404 E CB 0.789 30.473 29.700 -0.027 0.000 1.065 404 E HN 0.164 nan 8.360 nan 0.000 0.512 405 R N 0.669 121.162 120.500 -0.013 0.000 2.596 405 R HA 0.237 4.556 4.340 -0.036 0.000 0.369 405 R C 0.058 176.410 176.300 0.086 0.000 1.042 405 R CA -0.349 55.778 56.100 0.045 0.000 1.120 405 R CB 0.568 30.908 30.300 0.067 0.000 1.353 405 R HN -0.090 nan 8.270 nan 0.000 0.564 406 L N 1.612 122.783 121.223 -0.088 0.000 2.584 406 L HA -0.022 4.296 4.340 -0.036 0.000 0.272 406 L C 0.205 176.954 176.870 -0.202 0.000 1.195 406 L CA 1.294 55.899 54.840 -0.392 0.000 0.920 406 L CB -0.573 41.052 42.059 -0.724 0.000 1.173 406 L HN 0.432 nan 8.230 nan 0.000 0.489 407 F N 1.935 121.775 119.950 -0.182 0.000 3.057 407 F HA -0.359 4.148 4.527 -0.033 0.000 0.287 407 F C 1.661 177.544 175.800 0.139 0.000 0.834 407 F CA 0.771 58.812 58.000 0.070 0.000 1.147 407 F CB -1.251 37.757 39.000 0.014 0.000 1.245 407 F HN 0.747 nan 8.300 nan 0.000 0.509 408 E N 0.985 121.390 120.200 0.342 0.000 2.130 408 E HA -0.265 4.063 4.350 -0.036 0.000 0.196 408 E C 1.845 178.553 176.600 0.179 0.000 0.998 408 E CA 1.975 58.500 56.400 0.208 0.000 0.806 408 E CB -0.033 29.773 29.700 0.176 0.000 0.738 408 E HN 0.680 nan 8.360 nan 0.000 0.459 409 Q N -0.548 119.385 119.800 0.222 0.000 2.378 409 Q HA -0.054 4.264 4.340 -0.036 0.000 0.205 409 Q C 1.729 177.792 176.000 0.106 0.000 0.954 409 Q CA 1.169 57.064 55.803 0.154 0.000 0.901 409 Q CB 0.741 29.585 28.738 0.176 0.000 0.981 409 Q HN 0.361 nan 8.270 nan 0.000 0.483 410 V N -3.903 116.078 119.914 0.112 0.000 3.253 410 V HA 0.334 4.432 4.120 -0.036 0.000 0.320 410 V C 0.023 176.122 176.094 0.008 0.000 1.442 410 V CA -0.261 62.042 62.300 0.005 0.000 1.097 410 V CB 0.397 32.139 31.823 -0.135 0.000 1.008 410 V HN -0.005 nan 8.190 nan 0.000 0.463 411 M N 0.973 120.616 119.600 0.071 0.000 2.658 411 M HA 0.526 4.985 4.480 -0.036 0.000 0.295 411 M C 1.254 177.584 176.300 0.050 0.000 1.248 411 M CA -0.493 54.848 55.300 0.068 0.000 0.843 411 M CB 2.168 34.836 32.600 0.115 0.000 1.749 411 M HN 0.257 nan 8.290 nan 0.000 0.464 412 R N 0.854 121.375 120.500 0.035 0.000 2.120 412 R HA 0.050 4.368 4.340 -0.036 0.000 0.234 412 R C 0.530 176.844 176.300 0.023 0.000 1.123 412 R CA 1.266 57.379 56.100 0.021 0.000 0.975 412 R CB -0.544 29.762 30.300 0.011 0.000 0.866 412 R HN 0.700 nan 8.270 nan 0.000 0.446 413 I N -4.252 116.335 120.570 0.029 0.000 3.095 413 I HA 0.594 4.742 4.170 -0.036 0.000 0.310 413 I C -0.259 175.880 176.117 0.037 0.000 1.196 413 I CA -1.576 59.739 61.300 0.025 0.000 0.985 413 I CB 1.918 39.922 38.000 0.007 0.000 1.250 413 I HN -0.053 nan 8.210 nan 0.000 0.446 414 G N 3.056 111.874 108.800 0.030 0.000 2.441 414 G HA2 0.453 4.391 3.960 -0.036 0.000 0.243 414 G HA3 0.453 4.391 3.960 -0.036 0.000 0.243 414 G C -0.327 174.560 174.900 -0.021 0.000 1.281 414 G CA -0.514 44.601 45.100 0.024 0.000 0.854 414 G HN 0.579 nan 8.290 nan 0.000 0.560 415 L N 0.977 122.161 121.223 -0.064 0.000 2.431 415 L HA 0.422 4.741 4.340 -0.036 0.000 0.260 415 L C -0.116 176.651 176.870 -0.171 0.000 1.098 415 L CA -0.947 53.823 54.840 -0.117 0.000 0.800 415 L CB 1.256 43.222 42.059 -0.156 0.000 1.210 415 L HN 0.380 nan 8.230 nan 0.000 0.465 416 D N 0.767 121.064 120.400 -0.172 0.000 2.454 416 D HA 0.163 4.781 4.640 -0.036 0.000 0.247 416 D C 0.345 176.496 176.300 -0.248 0.000 1.129 416 D CA -0.515 53.374 54.000 -0.185 0.000 0.877 416 D CB 1.607 42.328 40.800 -0.132 0.000 1.082 416 D HN 0.299 nan 8.370 nan 0.000 0.537 417 L N 6.486 127.506 121.223 -0.337 0.000 2.017 417 L HA 0.068 4.386 4.340 -0.036 0.000 0.208 417 L C -1.041 175.564 176.870 -0.442 0.000 1.073 417 L CA 1.927 56.503 54.840 -0.440 0.000 0.745 417 L CB -1.171 40.525 42.059 -0.606 0.000 0.894 417 L HN 0.343 nan 8.230 nan 0.000 0.432 418 P HA -0.177 nan 4.420 nan 0.000 0.215 418 P C 1.551 178.591 177.300 -0.434 0.000 1.157 418 P CA 2.165 64.893 63.100 -0.621 0.000 0.874 418 P CB -0.177 31.356 31.700 -0.279 0.000 0.790 419 A N -0.877 121.796 122.820 -0.245 0.000 1.898 419 A HA -0.157 4.142 4.320 -0.036 0.000 0.216 419 A C 2.206 179.695 177.584 -0.157 0.000 1.181 419 A CA 1.385 53.323 52.037 -0.165 0.000 0.620 419 A CB -1.663 17.257 19.000 -0.133 0.000 0.819 419 A HN 0.103 nan 8.150 nan 0.000 0.442 420 L N -0.260 120.872 121.223 -0.152 0.000 2.083 420 L HA -0.251 4.067 4.340 -0.036 0.000 0.209 420 L C 2.317 179.165 176.870 -0.037 0.000 1.083 420 L CA 1.730 56.552 54.840 -0.030 0.000 0.752 420 L CB -0.745 41.289 42.059 -0.041 0.000 0.899 420 L HN 0.516 nan 8.230 nan 0.000 0.433 421 N N -0.304 118.265 118.700 -0.218 0.000 2.104 421 N HA -0.218 4.500 4.740 -0.036 0.000 0.190 421 N C 1.923 177.371 175.510 -0.103 0.000 1.024 421 N CA 1.356 54.250 53.050 -0.260 0.000 0.853 421 N CB -0.159 37.890 38.487 -0.730 0.000 1.008 421 N HN 0.334 nan 8.380 nan 0.000 0.424 422 M N 0.128 119.678 119.600 -0.083 0.000 2.156 422 M HA -0.140 4.318 4.480 -0.036 0.000 0.264 422 M C 2.304 178.618 176.300 0.024 0.000 1.067 422 M CA 1.243 56.566 55.300 0.039 0.000 1.131 422 M CB -0.126 32.520 32.600 0.077 0.000 1.368 422 M HN 0.086 nan 8.290 nan 0.000 0.416 423 Q N 0.545 120.305 119.800 -0.067 0.000 2.167 423 Q HA -0.172 4.147 4.340 -0.036 0.000 0.202 423 Q C 1.959 177.962 176.000 0.006 0.000 0.970 423 Q CA 1.589 57.266 55.803 -0.211 0.000 0.855 423 Q CB -0.050 28.314 28.738 -0.623 0.000 0.911 423 Q HN 0.167 nan 8.270 nan 0.000 0.438 424 R N -0.150 120.479 120.500 0.214 0.000 2.075 424 R HA -0.077 4.242 4.340 -0.036 0.000 0.232 424 R C 2.222 178.586 176.300 0.106 0.000 1.126 424 R CA 1.899 58.176 56.100 0.295 0.000 0.963 424 R CB -0.722 29.634 30.300 0.094 0.000 0.858 424 R HN 0.432 nan 8.270 nan 0.000 0.435 425 S N -0.047 115.697 115.700 0.073 0.000 2.383 425 S HA -0.182 4.267 4.470 -0.036 0.000 0.229 425 S C 1.975 176.696 174.600 0.202 0.000 1.030 425 S CA 1.205 59.474 58.200 0.114 0.000 1.002 425 S CB -0.340 62.939 63.200 0.131 0.000 0.829 425 S HN 0.375 nan 8.310 nan 0.000 0.467 426 R N 1.270 121.894 120.500 0.206 0.000 2.073 426 R HA 0.011 4.330 4.340 -0.036 0.000 0.229 426 R C 2.233 178.672 176.300 0.232 0.000 1.120 426 R CA 1.304 57.536 56.100 0.220 0.000 0.967 426 R CB -0.627 29.822 30.300 0.247 0.000 0.862 426 R HN 0.484 nan 8.270 nan 0.000 0.436 427 D N 0.419 121.017 120.400 0.330 0.000 2.158 427 D HA -0.197 4.422 4.640 -0.036 0.000 0.197 427 D C 1.287 177.801 176.300 0.357 0.000 0.995 427 D CA 1.415 55.636 54.000 0.369 0.000 0.846 427 D CB -0.051 41.168 40.800 0.698 0.000 0.941 427 D HN 0.426 nan 8.370 nan 0.000 0.456 428 H N -1.532 117.642 119.070 0.173 0.000 2.539 428 H HA 0.226 4.760 4.556 -0.037 0.000 0.267 428 H C 1.149 176.547 175.328 0.116 0.000 0.982 428 H CA 0.152 56.282 56.048 0.136 0.000 1.146 428 H CB 0.336 30.182 29.762 0.141 0.000 1.382 428 H HN 0.281 nan 8.280 nan 0.000 0.577 429 G N 1.680 110.607 108.800 0.212 0.000 2.249 429 G HA2 -0.291 3.648 3.960 -0.036 0.000 0.273 429 G HA3 -0.291 3.648 3.960 -0.036 0.000 0.273 429 G C 0.125 175.133 174.900 0.179 0.000 1.036 429 G CA -0.002 45.186 45.100 0.146 0.000 0.824 429 G HN 0.272 nan 8.290 nan 0.000 0.504 430 L N 0.309 121.677 121.223 0.241 0.000 2.367 430 L HA 0.315 4.634 4.340 -0.036 0.000 0.275 430 L C -1.157 175.893 176.870 0.300 0.000 1.129 430 L CA -1.879 53.156 54.840 0.324 0.000 0.839 430 L CB 0.522 42.791 42.059 0.350 0.000 1.133 430 L HN -0.025 nan 8.230 nan 0.000 0.453 431 P HA 0.029 nan 4.420 nan 0.000 0.270 431 P C 0.129 177.547 177.300 0.197 0.000 1.227 431 P CA -0.184 62.940 63.100 0.040 0.000 0.788 431 P CB 0.478 31.938 31.700 -0.400 0.000 0.926 432 G N -0.497 108.360 108.800 0.095 0.000 2.588 432 G HA2 0.009 3.947 3.960 -0.036 0.000 0.278 432 G HA3 0.009 3.947 3.960 -0.036 0.000 0.278 432 G C 0.332 175.380 174.900 0.245 0.000 1.307 432 G CA -0.219 44.978 45.100 0.163 0.000 1.016 432 G HN 0.502 nan 8.290 nan 0.000 0.503 433 Y N 0.303 120.653 120.300 0.083 0.000 2.081 433 Y HA -0.250 4.280 4.550 -0.034 0.000 0.280 433 Y C 2.718 178.682 175.900 0.106 0.000 1.163 433 Y CA 2.674 60.838 58.100 0.107 0.000 1.135 433 Y CB -0.150 38.308 38.460 -0.005 0.000 0.970 433 Y HN 0.417 nan 8.280 nan 0.000 0.498 434 N N 0.339 119.082 118.700 0.070 0.000 2.166 434 N HA -0.157 4.561 4.740 -0.036 0.000 0.186 434 N C 1.948 177.400 175.510 -0.096 0.000 1.019 434 N CA 1.406 54.419 53.050 -0.062 0.000 0.856 434 N CB -0.791 37.715 38.487 0.031 0.000 0.993 434 N HN 0.556 nan 8.380 nan 0.000 0.426 435 A N -0.227 122.523 122.820 -0.116 0.000 1.902 435 A HA -0.125 4.173 4.320 -0.036 0.000 0.217 435 A C 2.066 179.479 177.584 -0.286 0.000 1.181 435 A CA 1.106 53.001 52.037 -0.236 0.000 0.623 435 A CB -1.056 17.730 19.000 -0.357 0.000 0.818 435 A HN 0.441 nan 8.150 nan 0.000 0.443 436 W N -0.404 120.882 121.300 -0.024 0.000 2.436 436 W HA -0.038 4.597 4.660 -0.042 0.000 0.284 436 W C 2.552 179.075 176.519 0.007 0.000 1.225 436 W CA 0.674 58.024 57.345 0.008 0.000 1.271 436 W CB -0.004 29.438 29.460 -0.031 0.000 1.114 436 W HN 0.165 nan 8.180 nan 0.000 0.559 437 R N 0.336 120.835 120.500 -0.002 0.000 2.081 437 R HA -0.113 4.205 4.340 -0.036 0.000 0.235 437 R C 2.029 178.331 176.300 0.003 0.000 1.131 437 R CA 1.349 57.395 56.100 -0.090 0.000 0.960 437 R CB -0.936 29.183 30.300 -0.302 0.000 0.856 437 R HN 0.283 nan 8.270 nan 0.000 0.436 438 R N 0.087 120.584 120.500 -0.005 0.000 2.073 438 R HA -0.158 4.161 4.340 -0.036 0.000 0.234 438 R C 2.238 178.567 176.300 0.049 0.000 1.134 438 R CA 1.550 57.652 56.100 0.003 0.000 0.952 438 R CB -0.455 29.831 30.300 -0.023 0.000 0.850 438 R HN 0.148 nan 8.270 nan 0.000 0.433 439 F N 0.709 120.632 119.950 -0.045 0.000 2.126 439 F HA -0.241 4.265 4.527 -0.035 0.000 0.299 439 F C 1.780 177.626 175.800 0.078 0.000 1.096 439 F CA 1.482 59.487 58.000 0.009 0.000 1.255 439 F CB -0.389 38.632 39.000 0.035 0.000 0.997 439 F HN 0.058 nan 8.300 nan 0.000 0.479 440 c N 1.226 119.875 118.600 0.081 0.000 2.576 440 c HA 0.331 4.879 4.570 -0.036 0.000 0.267 440 c C 1.868 175.945 174.090 -0.021 0.000 1.364 440 c CA 0.681 57.011 56.329 0.002 0.000 1.723 440 c CB -1.667 40.936 42.510 0.156 0.000 1.778 440 c HN 0.917 nan 8.230 nan 0.000 0.572 441 G N 0.879 109.652 108.800 -0.045 0.000 2.198 441 G HA2 -0.253 3.685 3.960 -0.036 0.000 0.260 441 G HA3 -0.253 3.685 3.960 -0.036 0.000 0.260 441 G C -0.131 174.764 174.900 -0.008 0.000 1.025 441 G CA 0.083 45.163 45.100 -0.033 0.000 0.769 441 G HN 0.557 nan 8.290 nan 0.000 0.507 442 L N -0.083 121.139 121.223 -0.001 0.000 2.334 442 L HA 0.509 4.828 4.340 -0.036 0.000 0.275 442 L C -1.916 174.945 176.870 -0.015 0.000 1.036 442 L CA -2.601 52.237 54.840 -0.002 0.000 0.807 442 L CB 1.604 43.661 42.059 -0.003 0.000 1.231 442 L HN -0.161 nan 8.230 nan 0.000 0.438 443 P HA 0.045 nan 4.420 nan 0.000 0.266 443 P C -1.384 175.914 177.300 -0.003 0.000 1.195 443 P CA -0.156 62.944 63.100 0.001 0.000 0.768 443 P CB 0.397 32.105 31.700 0.014 0.000 0.838 444 Q N 4.176 123.977 119.800 0.002 0.000 2.431 444 Q HA 0.298 4.617 4.340 -0.036 0.000 0.249 444 Q C -2.103 173.927 176.000 0.051 0.000 1.025 444 Q CA -1.866 53.943 55.803 0.010 0.000 0.835 444 Q CB 0.499 29.234 28.738 -0.004 0.000 1.207 444 Q HN 0.356 nan 8.270 nan 0.000 0.490 445 P HA -0.035 nan 4.420 nan 0.000 0.267 445 P C -0.387 176.966 177.300 0.087 0.000 1.209 445 P CA 0.100 63.258 63.100 0.097 0.000 0.763 445 P CB 1.249 33.028 31.700 0.133 0.000 0.816 446 E N 0.939 121.174 120.200 0.058 0.000 2.447 446 E HA 0.063 4.391 4.350 -0.036 0.000 0.204 446 E C 0.952 177.578 176.600 0.044 0.000 0.977 446 E CA 0.669 57.098 56.400 0.049 0.000 0.950 446 E CB 0.456 30.178 29.700 0.035 0.000 0.975 446 E HN 0.596 nan 8.360 nan 0.000 0.496 447 T N -3.190 111.389 114.554 0.041 0.000 2.888 447 T HA 0.341 4.669 4.350 -0.036 0.000 0.288 447 T C 1.073 175.793 174.700 0.034 0.000 1.063 447 T CA -0.509 61.612 62.100 0.034 0.000 1.010 447 T CB 1.802 70.686 68.868 0.028 0.000 1.214 447 T HN -0.224 nan 8.240 nan 0.000 0.533 448 V N 1.214 121.145 119.914 0.028 0.000 2.407 448 V HA 0.085 4.183 4.120 -0.036 0.000 0.248 448 V C 2.417 178.524 176.094 0.022 0.000 1.055 448 V CA 2.835 65.149 62.300 0.024 0.000 1.049 448 V CB -1.186 30.650 31.823 0.022 0.000 0.662 448 V HN 1.089 nan 8.190 nan 0.000 0.455 449 G N -1.467 107.346 108.800 0.022 0.000 2.402 449 G HA2 -0.259 3.679 3.960 -0.036 0.000 0.216 449 G HA3 -0.259 3.679 3.960 -0.036 0.000 0.216 449 G C 1.429 176.344 174.900 0.025 0.000 1.162 449 G CA 0.885 45.998 45.100 0.020 0.000 0.777 449 G HN 0.581 nan 8.290 nan 0.000 0.539 450 Q N -0.707 119.111 119.800 0.030 0.000 2.079 450 Q HA 0.014 4.332 4.340 -0.036 0.000 0.200 450 Q C 2.471 178.499 176.000 0.047 0.000 0.974 450 Q CA 0.910 56.736 55.803 0.038 0.000 0.840 450 Q CB -0.242 28.521 28.738 0.041 0.000 0.898 450 Q HN 0.399 nan 8.270 nan 0.000 0.430 451 L N 0.580 121.831 121.223 0.047 0.000 2.083 451 L HA -0.054 4.265 4.340 -0.036 0.000 0.209 451 L C 2.085 178.970 176.870 0.027 0.000 1.083 451 L CA 2.135 57.001 54.840 0.044 0.000 0.752 451 L CB -1.001 41.069 42.059 0.018 0.000 0.899 451 L HN 0.192 nan 8.230 nan 0.000 0.433 452 G N -1.848 106.964 108.800 0.020 0.000 2.440 452 G HA2 -0.287 3.651 3.960 -0.036 0.000 0.218 452 G HA3 -0.287 3.651 3.960 -0.036 0.000 0.218 452 G C 1.452 176.363 174.900 0.019 0.000 1.154 452 G CA 1.322 46.431 45.100 0.015 0.000 0.767 452 G HN 0.437 nan 8.290 nan 0.000 0.552 453 T N 0.590 115.159 114.554 0.025 0.000 2.737 453 T HA -0.074 4.255 4.350 -0.036 0.000 0.265 453 T C 2.561 177.281 174.700 0.033 0.000 1.038 453 T CA 1.133 63.248 62.100 0.026 0.000 1.144 453 T CB -0.243 68.641 68.868 0.026 0.000 0.866 453 T HN 0.062 nan 8.240 nan 0.000 0.434 454 V N 1.593 121.536 119.914 0.048 0.000 2.343 454 V HA -0.069 4.030 4.120 -0.036 0.000 0.247 454 V C 2.286 178.413 176.094 0.054 0.000 1.051 454 V CA 1.458 63.797 62.300 0.065 0.000 1.036 454 V CB -0.563 31.328 31.823 0.114 0.000 0.654 454 V HN 0.461 nan 8.190 nan 0.000 0.451 455 L N -0.938 120.306 121.223 0.036 0.000 2.558 455 L HA 0.160 4.478 4.340 -0.036 0.000 0.225 455 L C 1.153 178.029 176.870 0.009 0.000 1.128 455 L CA 0.183 55.032 54.840 0.015 0.000 0.868 455 L CB -0.331 41.721 42.059 -0.011 0.000 1.006 455 L HN 0.298 nan 8.230 nan 0.000 0.454 456 R N 1.120 121.628 120.500 0.014 0.000 3.516 456 R HA -0.204 4.114 4.340 -0.036 0.000 0.271 456 R C -0.175 176.128 176.300 0.006 0.000 1.098 456 R CA 0.485 56.591 56.100 0.010 0.000 0.732 456 R CB -1.941 28.364 30.300 0.009 0.000 1.152 456 R HN 0.358 nan 8.270 nan 0.000 0.455 457 N N 0.225 118.928 118.700 0.004 0.000 2.932 457 N HA 0.024 4.743 4.740 -0.036 0.000 0.242 457 N C 0.027 175.538 175.510 0.002 0.000 1.351 457 N CA -0.332 52.719 53.050 0.001 0.000 0.785 457 N CB 0.980 39.465 38.487 -0.004 0.000 1.501 457 N HN 0.058 nan 8.380 nan 0.000 0.584 458 L N 3.669 124.895 121.223 0.005 0.000 2.141 458 L HA 0.139 4.458 4.340 -0.036 0.000 0.209 458 L C 2.121 178.994 176.870 0.005 0.000 1.094 458 L CA 1.872 56.716 54.840 0.006 0.000 0.763 458 L CB -0.259 41.805 42.059 0.008 0.000 0.908 458 L HN 0.565 nan 8.230 nan 0.000 0.437 459 K N -0.927 119.475 120.400 0.004 0.000 2.026 459 K HA -0.214 4.085 4.320 -0.036 0.000 0.208 459 K C 2.097 178.699 176.600 0.004 0.000 1.048 459 K CA 1.803 58.092 56.287 0.005 0.000 0.929 459 K CB -0.294 32.208 32.500 0.004 0.000 0.713 459 K HN 0.304 nan 8.250 nan 0.000 0.439 460 L N 0.856 122.079 121.223 -0.000 0.000 2.093 460 L HA -0.029 4.289 4.340 -0.036 0.000 0.208 460 L C 2.135 179.002 176.870 -0.004 0.000 1.085 460 L CA 1.949 56.787 54.840 -0.003 0.000 0.755 460 L CB -0.680 41.371 42.059 -0.013 0.000 0.904 460 L HN 0.226 nan 8.230 nan 0.000 0.435 461 A N -0.382 122.434 122.820 -0.007 0.000 1.902 461 A HA -0.211 4.087 4.320 -0.036 0.000 0.217 461 A C 2.430 180.020 177.584 0.009 0.000 1.181 461 A CA 1.724 53.757 52.037 -0.007 0.000 0.623 461 A CB -0.525 18.474 19.000 -0.002 0.000 0.818 461 A HN 0.488 nan 8.150 nan 0.000 0.443 462 R N -0.294 120.213 120.500 0.011 0.000 2.073 462 R HA -0.113 4.205 4.340 -0.036 0.000 0.234 462 R C 2.229 178.541 176.300 0.019 0.000 1.134 462 R CA 1.645 57.754 56.100 0.016 0.000 0.952 462 R CB -0.326 29.981 30.300 0.011 0.000 0.850 462 R HN 0.520 nan 8.270 nan 0.000 0.433 463 K N 0.658 121.068 120.400 0.016 0.000 2.063 463 K HA -0.128 4.170 4.320 -0.036 0.000 0.208 463 K C 2.174 178.796 176.600 0.036 0.000 1.048 463 K CA 1.229 57.526 56.287 0.017 0.000 0.928 463 K CB -0.199 32.309 32.500 0.013 0.000 0.713 463 K HN 0.129 nan 8.250 nan 0.000 0.442 464 L N 0.381 121.640 121.223 0.060 0.000 2.083 464 L HA -0.180 4.139 4.340 -0.036 0.000 0.209 464 L C 2.474 179.451 176.870 0.178 0.000 1.083 464 L CA 0.804 55.732 54.840 0.146 0.000 0.752 464 L CB -0.274 41.837 42.059 0.086 0.000 0.899 464 L HN 0.240 nan 8.230 nan 0.000 0.433 465 M N -0.944 118.713 119.600 0.094 0.000 2.254 465 M HA -0.103 4.356 4.480 -0.036 0.000 0.265 465 M C 2.168 178.507 176.300 0.065 0.000 1.066 465 M CA 1.286 56.638 55.300 0.087 0.000 1.123 465 M CB -0.867 31.764 32.600 0.053 0.000 1.388 465 M HN 0.156 nan 8.290 nan 0.000 0.425 466 E N 0.242 120.463 120.200 0.036 0.000 2.106 466 E HA -0.142 4.186 4.350 -0.036 0.000 0.192 466 E C 2.081 178.671 176.600 -0.018 0.000 0.984 466 E CA 0.936 57.341 56.400 0.009 0.000 0.806 466 E CB -0.296 29.402 29.700 -0.002 0.000 0.750 466 E HN 0.502 nan 8.360 nan 0.000 0.458 467 Q N -0.601 119.171 119.800 -0.046 0.000 2.062 467 Q HA -0.025 4.293 4.340 -0.036 0.000 0.196 467 Q C 1.887 177.766 176.000 -0.202 0.000 0.967 467 Q CA 1.116 56.806 55.803 -0.187 0.000 0.832 467 Q CB -0.235 28.287 28.738 -0.359 0.000 0.899 467 Q HN 0.431 nan 8.270 nan 0.000 0.442 468 Y N -1.000 119.306 120.300 0.009 0.000 2.503 468 Y HA 0.229 4.779 4.550 0.001 0.000 0.277 468 Y C 1.824 177.735 175.900 0.019 0.000 1.102 468 Y CA 0.661 58.772 58.100 0.017 0.000 1.261 468 Y CB 0.403 38.875 38.460 0.019 0.000 1.096 468 Y HN 0.285 nan 8.280 nan 0.000 0.546 469 G N -0.363 108.535 108.800 0.163 0.000 2.498 469 G HA2 -0.318 3.621 3.960 -0.036 0.000 0.229 469 G HA3 -0.318 3.621 3.960 -0.036 0.000 0.229 469 G C 0.550 175.506 174.900 0.092 0.000 1.156 469 G CA 0.689 45.849 45.100 0.101 0.000 0.680 469 G HN 0.481 nan 8.290 nan 0.000 0.512 470 T N 0.394 115.013 114.554 0.109 0.000 2.933 470 T HA 0.649 4.978 4.350 -0.036 0.000 0.305 470 T C -2.197 172.537 174.700 0.058 0.000 1.092 470 T CA -0.615 61.529 62.100 0.074 0.000 1.008 470 T CB 2.321 71.227 68.868 0.064 0.000 1.102 470 T HN -0.059 nan 8.240 nan 0.000 0.469 471 P HA 0.062 nan 4.420 nan 0.000 0.230 471 P C 1.159 178.513 177.300 0.089 0.000 1.158 471 P CA 0.431 63.558 63.100 0.044 0.000 0.769 471 P CB 0.154 31.919 31.700 0.108 0.000 0.807 472 N N -0.373 118.368 118.700 0.070 0.000 2.381 472 N HA -0.073 4.645 4.740 -0.036 0.000 0.182 472 N C 0.933 176.470 175.510 0.044 0.000 1.025 472 N CA 0.935 54.022 53.050 0.062 0.000 0.888 472 N CB -0.465 38.047 38.487 0.042 0.000 0.965 472 N HN 0.176 nan 8.380 nan 0.000 0.438 473 N N 0.234 118.940 118.700 0.010 0.000 2.220 473 N HA 0.200 4.918 4.740 -0.036 0.000 0.195 473 N C 0.119 175.489 175.510 -0.233 0.000 1.123 473 N CA -0.123 52.926 53.050 -0.001 0.000 0.874 473 N CB 0.740 39.292 38.487 0.108 0.000 0.995 473 N HN 0.197 nan 8.380 nan 0.000 0.498 474 I N 2.040 122.313 120.570 -0.494 0.000 2.741 474 I HA -0.097 4.052 4.170 -0.036 0.000 0.288 474 I C 0.205 176.088 176.117 -0.390 0.000 1.192 474 I CA 0.287 60.947 61.300 -1.066 0.000 1.426 474 I CB 0.276 37.845 38.000 -0.718 0.000 1.367 474 I HN -0.074 nan 8.210 nan 0.000 0.563 475 D N 5.820 126.061 120.400 -0.263 0.000 2.443 475 D HA -0.043 4.576 4.640 -0.036 0.000 0.239 475 D C 1.136 177.526 176.300 0.150 0.000 1.136 475 D CA -0.146 53.913 54.000 0.098 0.000 0.879 475 D CB 1.370 42.311 40.800 0.235 0.000 1.195 475 D HN 0.434 nan 8.370 nan 0.000 0.443 476 I N 2.100 122.793 120.570 0.205 0.000 2.151 476 I HA -0.239 3.910 4.170 -0.036 0.000 0.243 476 I C 1.935 178.144 176.117 0.153 0.000 1.080 476 I CA 1.432 62.837 61.300 0.175 0.000 1.339 476 I CB -0.328 37.681 38.000 0.015 0.000 1.039 476 I HN 0.655 nan 8.210 nan 0.000 0.409 477 W N 0.327 121.634 121.300 0.012 0.000 2.355 477 W HA -0.302 4.331 4.660 -0.044 0.000 0.309 477 W C 2.509 179.047 176.519 0.031 0.000 1.206 477 W CA 2.370 59.719 57.345 0.006 0.000 1.284 477 W CB -0.417 29.045 29.460 0.003 0.000 1.145 477 W HN 0.237 nan 8.180 nan 0.000 0.502 478 M N 1.062 120.853 119.600 0.317 0.000 2.067 478 M HA 0.014 4.473 4.480 -0.036 0.000 0.260 478 M C 2.272 178.499 176.300 -0.122 0.000 1.069 478 M CA 2.651 58.026 55.300 0.125 0.000 1.117 478 M CB -1.408 31.388 32.600 0.327 0.000 1.334 478 M HN 0.070 nan 8.290 nan 0.000 0.407 479 G N -1.212 107.525 108.800 -0.105 0.000 2.446 479 G HA2 -0.145 3.794 3.960 -0.036 0.000 0.217 479 G HA3 -0.145 3.794 3.960 -0.036 0.000 0.217 479 G C 1.521 176.385 174.900 -0.059 0.000 1.168 479 G CA 0.866 45.818 45.100 -0.246 0.000 0.771 479 G HN 0.657 nan 8.290 nan 0.000 0.551 480 G N 0.694 109.496 108.800 0.003 0.000 2.491 480 G HA2 -0.209 3.730 3.960 -0.036 0.000 0.218 480 G HA3 -0.209 3.730 3.960 -0.036 0.000 0.218 480 G C 1.946 176.729 174.900 -0.195 0.000 1.180 480 G CA 2.406 47.473 45.100 -0.055 0.000 0.774 480 G HN 0.956 nan 8.290 nan 0.000 0.562 481 V N -1.751 117.904 119.914 -0.432 0.000 3.141 481 V HA 0.060 4.159 4.120 -0.036 0.000 0.265 481 V C 2.400 178.321 176.094 -0.289 0.000 1.126 481 V CA 2.088 64.112 62.300 -0.459 0.000 1.141 481 V CB -0.081 31.214 31.823 -0.880 0.000 0.743 481 V HN 0.197 nan 8.190 nan 0.000 0.492 482 S N -0.148 115.411 115.700 -0.235 0.000 2.461 482 S HA 0.051 4.500 4.470 -0.036 0.000 0.228 482 S C 0.828 175.373 174.600 -0.092 0.000 1.005 482 S CA 0.362 58.472 58.200 -0.150 0.000 0.942 482 S CB -0.303 62.805 63.200 -0.154 0.000 0.776 482 S HN 0.783 nan 8.310 nan 0.000 0.514 483 E N 2.611 122.773 120.200 -0.065 0.000 2.392 483 E HA 0.098 4.427 4.350 -0.036 0.000 0.264 483 E C -2.437 174.147 176.600 -0.027 0.000 1.024 483 E CA -1.713 54.678 56.400 -0.014 0.000 0.903 483 E CB 0.139 29.861 29.700 0.036 0.000 0.963 483 E HN 0.187 nan 8.360 nan 0.000 0.432 484 P HA -0.029 nan 4.420 nan 0.000 0.268 484 P C -0.316 176.974 177.300 -0.018 0.000 1.205 484 P CA 0.291 63.383 63.100 -0.013 0.000 0.771 484 P CB 0.553 32.252 31.700 -0.002 0.000 0.858 485 L N 2.701 123.910 121.223 -0.023 0.000 2.416 485 L HA 0.164 4.483 4.340 -0.036 0.000 0.272 485 L C 1.332 178.188 176.870 -0.024 0.000 1.161 485 L CA -0.177 54.644 54.840 -0.032 0.000 0.845 485 L CB -0.129 41.912 42.059 -0.030 0.000 1.119 485 L HN 0.344 nan 8.230 nan 0.000 0.464 486 K N 2.329 122.710 120.400 -0.031 0.000 2.380 486 K HA 0.085 4.384 4.320 -0.036 0.000 0.267 486 K C 0.276 176.865 176.600 -0.019 0.000 0.990 486 K CA -0.303 55.973 56.287 -0.019 0.000 0.946 486 K CB 0.418 32.907 32.500 -0.018 0.000 0.937 486 K HN 0.438 nan 8.250 nan 0.000 0.491 487 R N 2.255 122.749 120.500 -0.009 0.000 2.480 487 R HA -0.116 4.202 4.340 -0.036 0.000 0.303 487 R C -0.319 175.974 176.300 -0.012 0.000 0.985 487 R CA 0.899 56.994 56.100 -0.008 0.000 1.051 487 R CB 0.062 30.361 30.300 -0.003 0.000 0.935 487 R HN 0.607 nan 8.270 nan 0.000 0.410 488 K N 0.628 121.021 120.400 -0.012 0.000 3.209 488 K HA -0.208 4.091 4.320 -0.036 0.000 0.289 488 K C 0.024 176.606 176.600 -0.031 0.000 1.191 488 K CA 1.022 57.301 56.287 -0.014 0.000 0.851 488 K CB -1.163 31.333 32.500 -0.007 0.000 1.242 488 K HN 0.897 nan 8.250 nan 0.000 0.480 489 G N -0.543 108.232 108.800 -0.042 0.000 2.714 489 G HA2 0.590 4.528 3.960 -0.036 0.000 0.292 489 G HA3 0.590 4.528 3.960 -0.036 0.000 0.292 489 G C -0.029 174.825 174.900 -0.077 0.000 1.308 489 G CA -0.705 44.349 45.100 -0.075 0.000 0.964 489 G HN 0.034 nan 8.290 nan 0.000 0.484 490 R N -0.472 119.956 120.500 -0.120 0.000 2.600 490 R HA 0.263 4.581 4.340 -0.036 0.000 0.392 490 R C 0.047 176.262 176.300 -0.141 0.000 1.032 490 R CA -0.115 55.936 56.100 -0.081 0.000 1.139 490 R CB 0.324 30.619 30.300 -0.008 0.000 1.400 490 R HN 0.571 nan 8.270 nan 0.000 0.566 491 V N -3.884 115.905 119.914 -0.207 0.000 3.078 491 V HA 0.925 5.024 4.120 -0.036 0.000 0.311 491 V C 0.408 176.425 176.094 -0.129 0.000 1.138 491 V CA -1.078 61.086 62.300 -0.227 0.000 1.007 491 V CB 1.823 33.409 31.823 -0.394 0.000 1.045 491 V HN 0.063 nan 8.190 nan 0.000 0.432 492 G N 0.783 109.525 108.800 -0.096 0.000 2.535 492 G HA2 0.545 4.484 3.960 -0.036 0.000 0.282 492 G HA3 0.545 4.484 3.960 -0.036 0.000 0.282 492 G C -1.832 173.051 174.900 -0.028 0.000 1.350 492 G CA -0.944 44.130 45.100 -0.043 0.000 1.039 492 G HN 0.639 nan 8.290 nan 0.000 0.509 493 P HA -0.106 nan 4.420 nan 0.000 0.215 493 P C 2.109 179.424 177.300 0.026 0.000 1.157 493 P CA 0.449 63.572 63.100 0.037 0.000 0.868 493 P CB 0.108 31.838 31.700 0.049 0.000 0.788 494 L N -0.859 120.378 121.223 0.022 0.000 1.994 494 L HA -0.136 4.183 4.340 -0.036 0.000 0.208 494 L C 2.220 179.078 176.870 -0.019 0.000 1.071 494 L CA 1.849 56.700 54.840 0.019 0.000 0.745 494 L CB -1.450 40.627 42.059 0.030 0.000 0.892 494 L HN -0.125 nan 8.230 nan 0.000 0.431 495 L N -0.758 120.432 121.223 -0.054 0.000 2.093 495 L HA -0.156 4.162 4.340 -0.036 0.000 0.208 495 L C 2.650 179.442 176.870 -0.130 0.000 1.085 495 L CA 1.015 55.794 54.840 -0.101 0.000 0.755 495 L CB -0.933 41.032 42.059 -0.155 0.000 0.904 495 L HN 0.384 nan 8.230 nan 0.000 0.435 496 A N -0.525 122.215 122.820 -0.134 0.000 1.908 496 A HA -0.303 3.995 4.320 -0.036 0.000 0.218 496 A C 2.540 179.891 177.584 -0.388 0.000 1.181 496 A CA 1.924 53.863 52.037 -0.163 0.000 0.627 496 A CB -1.282 17.693 19.000 -0.041 0.000 0.818 496 A HN 0.618 nan 8.150 nan 0.000 0.445 497 c N -0.395 117.986 118.600 -0.364 0.000 2.436 497 c HA -0.077 4.472 4.570 -0.036 0.000 0.277 497 c C 2.527 176.399 174.090 -0.364 0.000 1.241 497 c CA 1.230 57.195 56.329 -0.606 0.000 1.721 497 c CB -1.432 41.030 42.510 -0.081 0.000 2.043 497 c HN 0.575 nan 8.230 nan 0.000 0.472 498 I N 0.748 121.259 120.570 -0.097 0.000 2.179 498 I HA -0.165 3.983 4.170 -0.036 0.000 0.242 498 I C 2.463 178.630 176.117 0.084 0.000 1.088 498 I CA 1.878 63.191 61.300 0.021 0.000 1.357 498 I CB -0.346 37.630 38.000 -0.039 0.000 1.051 498 I HN 0.363 nan 8.210 nan 0.000 0.409 499 I N 0.305 120.932 120.570 0.096 0.000 2.233 499 I HA -0.166 3.982 4.170 -0.036 0.000 0.243 499 I C 2.685 178.958 176.117 0.259 0.000 1.093 499 I CA 1.522 63.021 61.300 0.333 0.000 1.380 499 I CB -0.935 37.257 38.000 0.319 0.000 1.067 499 I HN 0.245 nan 8.210 nan 0.000 0.413 500 G N 0.275 109.061 108.800 -0.022 0.000 2.440 500 G HA2 -0.236 3.702 3.960 -0.036 0.000 0.218 500 G HA3 -0.236 3.702 3.960 -0.036 0.000 0.218 500 G C 1.659 176.598 174.900 0.065 0.000 1.154 500 G CA 1.500 46.595 45.100 -0.009 0.000 0.767 500 G HN 0.285 nan 8.290 nan 0.000 0.552 501 T N 0.304 114.818 114.554 -0.066 0.000 2.788 501 T HA -0.127 4.201 4.350 -0.036 0.000 0.268 501 T C 2.339 177.060 174.700 0.034 0.000 1.044 501 T CA 1.663 63.805 62.100 0.070 0.000 1.139 501 T CB -0.141 68.790 68.868 0.105 0.000 0.867 501 T HN 0.343 nan 8.240 nan 0.000 0.454 502 Q N 0.389 120.158 119.800 -0.052 0.000 2.046 502 Q HA 0.003 4.321 4.340 -0.036 0.000 0.200 502 Q C 1.760 177.551 176.000 -0.350 0.000 0.975 502 Q CA 1.667 57.279 55.803 -0.318 0.000 0.836 502 Q CB -0.630 27.668 28.738 -0.734 0.000 0.896 502 Q HN 0.540 nan 8.270 nan 0.000 0.428 503 F N -0.036 119.843 119.950 -0.119 0.000 2.234 503 F HA -0.004 4.501 4.527 -0.037 0.000 0.299 503 F C 2.435 178.315 175.800 0.132 0.000 1.087 503 F CA 1.275 59.267 58.000 -0.014 0.000 1.340 503 F CB -0.204 38.739 39.000 -0.096 0.000 1.031 503 F HN 0.108 nan 8.300 nan 0.000 0.500 504 R N 0.850 121.492 120.500 0.236 0.000 2.081 504 R HA -0.154 4.164 4.340 -0.036 0.000 0.235 504 R C 2.022 178.367 176.300 0.075 0.000 1.131 504 R CA 1.566 57.766 56.100 0.167 0.000 0.960 504 R CB -0.118 30.276 30.300 0.157 0.000 0.856 504 R HN 0.141 nan 8.270 nan 0.000 0.436 505 K N 0.187 120.608 120.400 0.036 0.000 2.097 505 K HA -0.070 4.228 4.320 -0.036 0.000 0.205 505 K C 2.009 178.624 176.600 0.026 0.000 1.050 505 K CA 1.271 57.566 56.287 0.013 0.000 0.938 505 K CB -0.061 32.424 32.500 -0.025 0.000 0.718 505 K HN 0.210 nan 8.250 nan 0.000 0.442 506 L N 0.453 121.674 121.223 -0.003 0.000 2.201 506 L HA -0.127 4.191 4.340 -0.036 0.000 0.212 506 L C 2.669 179.627 176.870 0.145 0.000 1.105 506 L CA 1.002 55.884 54.840 0.070 0.000 0.775 506 L CB -0.286 41.785 42.059 0.021 0.000 0.913 506 L HN 0.203 nan 8.230 nan 0.000 0.440 507 R N 0.160 120.626 120.500 -0.057 0.000 2.055 507 R HA -0.098 4.220 4.340 -0.036 0.000 0.221 507 R C 1.738 177.842 176.300 -0.326 0.000 1.154 507 R CA 1.319 57.047 56.100 -0.620 0.000 0.975 507 R CB 0.023 29.711 30.300 -1.019 0.000 0.869 507 R HN 0.171 nan 8.270 nan 0.000 0.437 508 D N -0.407 119.945 120.400 -0.081 0.000 2.219 508 D HA -0.057 4.562 4.640 -0.036 0.000 0.205 508 D C 1.230 177.645 176.300 0.192 0.000 0.970 508 D CA 1.328 55.376 54.000 0.080 0.000 0.851 508 D CB -0.120 40.692 40.800 0.020 0.000 0.943 508 D HN 0.495 nan 8.370 nan 0.000 0.488 509 G N -0.378 108.555 108.800 0.221 0.000 3.434 509 G HA2 0.003 3.941 3.960 -0.036 0.000 0.258 509 G HA3 0.003 3.941 3.960 -0.036 0.000 0.258 509 G C -0.262 174.972 174.900 0.557 0.000 1.128 509 G CA -0.276 45.035 45.100 0.352 0.000 0.792 509 G HN -0.022 nan 8.290 nan 0.000 0.539 510 D N 0.043 120.720 120.400 0.463 0.000 2.441 510 D HA 0.213 4.831 4.640 -0.036 0.000 0.231 510 D C 1.384 177.589 176.300 -0.159 0.000 1.073 510 D CA -0.771 53.374 54.000 0.242 0.000 0.850 510 D CB 1.213 42.260 40.800 0.412 0.000 1.062 510 D HN 0.050 nan 8.370 nan 0.000 0.524 511 R N 2.673 122.717 120.500 -0.759 0.000 2.193 511 R HA -0.048 4.270 4.340 -0.036 0.000 0.229 511 R C 0.610 176.326 176.300 -0.972 0.000 1.110 511 R CA 1.145 56.400 56.100 -1.409 0.000 0.988 511 R CB -0.010 29.477 30.300 -1.354 0.000 0.871 511 R HN 0.380 nan 8.270 nan 0.000 0.458 512 F N -0.590 119.166 119.950 -0.324 0.000 2.668 512 F HA 0.152 4.657 4.527 -0.036 0.000 0.297 512 F C 0.368 176.147 175.800 -0.036 0.000 1.124 512 F CA -0.809 57.071 58.000 -0.200 0.000 1.353 512 F CB 0.046 38.904 39.000 -0.238 0.000 0.992 512 F HN 0.096 nan 8.300 nan 0.000 0.524 513 W N 3.069 124.341 121.300 -0.046 0.000 2.314 513 W HA -0.148 4.491 4.660 -0.036 0.000 0.339 513 W C 1.322 177.856 176.519 0.025 0.000 1.293 513 W CA -0.513 56.820 57.345 -0.020 0.000 1.288 513 W CB 0.447 29.803 29.460 -0.173 0.000 1.186 513 W HN 0.519 nan 8.180 nan 0.000 0.566 514 W N 4.529 125.296 121.300 -0.887 0.000 2.364 514 W HA -0.192 4.446 4.660 -0.036 0.000 0.281 514 W C 0.614 177.036 176.519 -0.161 0.000 1.219 514 W CA 1.484 58.630 57.345 -0.332 0.000 1.220 514 W CB -0.684 28.546 29.460 -0.383 0.000 1.127 514 W HN 0.465 nan 8.180 nan 0.000 0.556 515 E N 0.632 120.092 120.200 -1.232 0.000 2.479 515 E HA -0.059 4.269 4.350 -0.036 0.000 0.193 515 E C 0.239 176.793 176.600 -0.076 0.000 1.049 515 E CA -0.280 55.641 56.400 -0.798 0.000 0.870 515 E CB -0.235 28.937 29.700 -0.880 0.000 0.944 515 E HN 0.010 nan 8.360 nan 0.000 0.492 516 N N 2.582 121.322 118.700 0.067 0.000 2.483 516 N HA -0.075 4.643 4.740 -0.036 0.000 0.264 516 N C -0.362 175.188 175.510 0.067 0.000 1.197 516 N CA -0.039 53.141 53.050 0.216 0.000 0.927 516 N CB 0.724 39.319 38.487 0.181 0.000 1.065 516 N HN -0.109 nan 8.380 nan 0.000 0.461 517 E N 2.731 122.974 120.200 0.071 0.000 2.652 517 E HA 0.167 4.496 4.350 -0.036 0.000 0.255 517 E C 1.072 177.656 176.600 -0.025 0.000 0.952 517 E CA 1.438 57.848 56.400 0.017 0.000 0.947 517 E CB -0.506 29.202 29.700 0.014 0.000 0.912 517 E HN 0.749 nan 8.360 nan 0.000 0.489 518 G N 2.437 111.217 108.800 -0.034 0.000 2.217 518 G HA2 -0.293 3.646 3.960 -0.036 0.000 0.246 518 G HA3 -0.293 3.646 3.960 -0.036 0.000 0.246 518 G C 0.851 175.689 174.900 -0.102 0.000 0.990 518 G CA 0.204 45.266 45.100 -0.063 0.000 0.627 518 G HN 0.501 nan 8.290 nan 0.000 0.522 519 V N -0.395 119.450 119.914 -0.117 0.000 2.300 519 V HA 0.404 4.502 4.120 -0.036 0.000 0.241 519 V C 1.243 177.111 176.094 -0.376 0.000 1.034 519 V CA 1.761 63.921 62.300 -0.232 0.000 1.021 519 V CB -0.349 31.349 31.823 -0.209 0.000 0.662 519 V HN 0.236 nan 8.190 nan 0.000 0.458 520 F N -0.237 119.702 119.950 -0.019 0.000 2.575 520 F HA 0.563 5.068 4.527 -0.036 0.000 0.330 520 F C 0.704 176.449 175.800 -0.092 0.000 1.056 520 F CA -0.820 57.144 58.000 -0.059 0.000 0.964 520 F CB 1.438 40.438 39.000 0.001 0.000 1.258 520 F HN -0.004 nan 8.300 nan 0.000 0.484 521 S N 1.857 117.597 115.700 0.067 0.000 2.624 521 S HA 0.161 4.609 4.470 -0.036 0.000 0.263 521 S C 1.210 175.812 174.600 0.003 0.000 1.287 521 S CA -0.624 57.570 58.200 -0.010 0.000 0.990 521 S CB 0.661 63.812 63.200 -0.080 0.000 0.950 521 S HN 0.925 nan 8.310 nan 0.000 0.561 522 M N 1.016 120.613 119.600 -0.005 0.000 2.108 522 M HA -0.190 4.268 4.480 -0.036 0.000 0.261 522 M C 2.144 178.443 176.300 -0.002 0.000 1.066 522 M CA 1.836 57.140 55.300 0.005 0.000 1.107 522 M CB -0.564 32.038 32.600 0.003 0.000 1.356 522 M HN 0.869 nan 8.290 nan 0.000 0.406 523 Q N 0.032 119.812 119.800 -0.033 0.000 2.167 523 Q HA -0.192 4.127 4.340 -0.036 0.000 0.202 523 Q C 1.723 177.675 176.000 -0.079 0.000 0.970 523 Q CA 1.569 57.349 55.803 -0.037 0.000 0.855 523 Q CB -0.841 27.873 28.738 -0.039 0.000 0.911 523 Q HN 0.702 nan 8.270 nan 0.000 0.438 524 Q N 0.726 120.403 119.800 -0.206 0.000 2.079 524 Q HA -0.039 4.280 4.340 -0.036 0.000 0.200 524 Q C 2.315 178.236 176.000 -0.131 0.000 0.974 524 Q CA 1.056 56.607 55.803 -0.419 0.000 0.840 524 Q CB -0.054 28.257 28.738 -0.712 0.000 0.898 524 Q HN 0.377 nan 8.270 nan 0.000 0.430 525 R N 0.371 120.870 120.500 -0.002 0.000 2.091 525 R HA -0.160 4.158 4.340 -0.036 0.000 0.238 525 R C 2.380 178.795 176.300 0.191 0.000 1.136 525 R CA 1.129 57.342 56.100 0.189 0.000 0.959 525 R CB -0.232 30.175 30.300 0.178 0.000 0.856 525 R HN 0.278 nan 8.270 nan 0.000 0.437 526 Q N 0.832 120.693 119.800 0.102 0.000 2.084 526 Q HA -0.126 4.193 4.340 -0.036 0.000 0.202 526 Q C 1.947 177.993 176.000 0.076 0.000 0.978 526 Q CA 2.005 57.862 55.803 0.090 0.000 0.844 526 Q CB -0.087 28.687 28.738 0.059 0.000 0.898 526 Q HN 0.336 nan 8.270 nan 0.000 0.426 527 A N 0.832 123.705 122.820 0.089 0.000 1.877 527 A HA -0.125 4.173 4.320 -0.036 0.000 0.216 527 A C 2.309 179.920 177.584 0.045 0.000 1.186 527 A CA 1.246 53.351 52.037 0.113 0.000 0.620 527 A CB -0.770 18.399 19.000 0.282 0.000 0.822 527 A HN 0.417 nan 8.150 nan 0.000 0.443 528 L N -0.634 120.599 121.223 0.016 0.000 2.131 528 L HA -0.195 4.123 4.340 -0.036 0.000 0.210 528 L C 2.958 179.662 176.870 -0.277 0.000 1.092 528 L CA 0.899 55.623 54.840 -0.194 0.000 0.759 528 L CB -0.531 41.291 42.059 -0.395 0.000 0.903 528 L HN 0.437 nan 8.230 nan 0.000 0.435 529 A N -0.631 122.107 122.820 -0.136 0.000 2.131 529 A HA -0.178 4.120 4.320 -0.036 0.000 0.220 529 A C 2.061 179.604 177.584 -0.069 0.000 1.158 529 A CA 1.177 53.167 52.037 -0.078 0.000 0.665 529 A CB -0.212 18.846 19.000 0.096 0.000 0.795 529 A HN 0.431 nan 8.150 nan 0.000 0.460 530 Q N -0.383 119.377 119.800 -0.065 0.000 2.360 530 Q HA 0.150 4.468 4.340 -0.036 0.000 0.202 530 Q C 0.681 176.630 176.000 -0.084 0.000 0.915 530 Q CA -0.001 55.770 55.803 -0.054 0.000 0.943 530 Q CB -0.767 27.953 28.738 -0.031 0.000 1.064 530 Q HN 0.870 nan 8.270 nan 0.000 0.511 531 I N -0.510 119.983 120.570 -0.129 0.000 2.882 531 I HA 0.327 4.475 4.170 -0.036 0.000 0.286 531 I C 0.194 176.240 176.117 -0.118 0.000 1.139 531 I CA -0.274 60.944 61.300 -0.136 0.000 1.379 531 I CB 0.937 38.829 38.000 -0.180 0.000 1.410 531 I HN -0.036 nan 8.210 nan 0.000 0.594 532 S N 4.048 119.683 115.700 -0.109 0.000 2.547 532 S HA 0.397 4.846 4.470 -0.036 0.000 0.270 532 S C 0.141 174.675 174.600 -0.110 0.000 1.150 532 S CA -0.809 57.326 58.200 -0.108 0.000 0.850 532 S CB 1.186 64.323 63.200 -0.104 0.000 1.118 532 S HN 0.882 nan 8.310 nan 0.000 0.461 533 L N 1.978 123.121 121.223 -0.132 0.000 2.042 533 L HA 0.219 4.538 4.340 -0.036 0.000 0.210 533 L C -1.107 175.696 176.870 -0.112 0.000 1.076 533 L CA 1.764 56.529 54.840 -0.125 0.000 0.749 533 L CB -1.730 40.219 42.059 -0.182 0.000 0.893 533 L HN 0.624 nan 8.230 nan 0.000 0.432 534 P HA -0.188 nan 4.420 nan 0.000 0.215 534 P C 1.555 178.817 177.300 -0.062 0.000 1.153 534 P CA 1.344 64.386 63.100 -0.097 0.000 0.853 534 P CB -0.017 31.608 31.700 -0.125 0.000 0.788 535 R N 0.089 120.546 120.500 -0.071 0.000 2.066 535 R HA -0.050 4.268 4.340 -0.036 0.000 0.232 535 R C 2.194 178.461 176.300 -0.054 0.000 1.131 535 R CA 1.471 57.537 56.100 -0.058 0.000 0.955 535 R CB -1.550 28.709 30.300 -0.067 0.000 0.851 535 R HN 0.117 nan 8.270 nan 0.000 0.432 536 I N 0.070 120.603 120.570 -0.063 0.000 2.194 536 I HA -0.314 3.835 4.170 -0.036 0.000 0.246 536 I C 2.134 178.227 176.117 -0.039 0.000 1.093 536 I CA 1.479 62.746 61.300 -0.056 0.000 1.355 536 I CB -0.307 37.658 38.000 -0.058 0.000 1.046 536 I HN 0.178 nan 8.210 nan 0.000 0.413 537 I N 0.041 120.592 120.570 -0.033 0.000 2.226 537 I HA -0.334 3.814 4.170 -0.036 0.000 0.245 537 I C 2.656 178.769 176.117 -0.007 0.000 1.100 537 I CA 1.267 62.558 61.300 -0.014 0.000 1.374 537 I CB -0.409 37.592 38.000 0.002 0.000 1.057 537 I HN 0.367 nan 8.210 nan 0.000 0.413 538 c N 0.512 119.107 118.600 -0.007 0.000 2.413 538 c HA -0.176 4.373 4.570 -0.036 0.000 0.277 538 c C 2.315 176.398 174.090 -0.011 0.000 1.265 538 c CA 0.777 57.106 56.329 -0.001 0.000 1.752 538 c CB -1.031 41.477 42.510 -0.003 0.000 1.998 538 c HN 0.517 nan 8.230 nan 0.000 0.489 539 D N 0.278 120.663 120.400 -0.024 0.000 2.277 539 D HA -0.020 4.598 4.640 -0.036 0.000 0.208 539 D C 1.242 177.527 176.300 -0.026 0.000 0.962 539 D CA 0.940 54.922 54.000 -0.030 0.000 0.865 539 D CB -0.341 40.432 40.800 -0.045 0.000 0.939 539 D HN 0.568 nan 8.370 nan 0.000 0.510 540 N N -0.184 118.502 118.700 -0.023 0.000 2.194 540 N HA 0.024 4.743 4.740 -0.036 0.000 0.231 540 N C 0.106 175.604 175.510 -0.020 0.000 1.247 540 N CA 0.150 53.187 53.050 -0.022 0.000 0.884 540 N CB 1.809 40.281 38.487 -0.025 0.000 1.146 540 N HN 0.170 nan 8.380 nan 0.000 0.516 541 T N -4.838 109.707 114.554 -0.015 0.000 2.778 541 T HA 0.493 4.822 4.350 -0.036 0.000 0.293 541 T C 0.846 175.539 174.700 -0.011 0.000 1.144 541 T CA -0.610 61.481 62.100 -0.016 0.000 1.010 541 T CB 1.579 70.438 68.868 -0.016 0.000 1.325 541 T HN -0.119 nan 8.240 nan 0.000 0.515 542 G N -0.090 108.700 108.800 -0.016 0.000 3.088 542 G HA2 0.314 4.253 3.960 -0.036 0.000 0.212 542 G HA3 0.314 4.253 3.960 -0.036 0.000 0.212 542 G C 0.405 175.300 174.900 -0.009 0.000 1.173 542 G CA -0.376 44.716 45.100 -0.013 0.000 0.779 542 G HN 0.762 nan 8.290 nan 0.000 0.540 543 I N 1.808 122.376 120.570 -0.003 0.000 2.471 543 I HA 0.138 4.286 4.170 -0.036 0.000 0.286 543 I C 1.533 177.686 176.117 0.059 0.000 1.079 543 I CA 0.072 61.385 61.300 0.022 0.000 1.398 543 I CB 1.588 39.611 38.000 0.038 0.000 1.403 543 I HN 0.085 nan 8.210 nan 0.000 0.530 544 T N -0.596 114.010 114.554 0.086 0.000 3.040 544 T HA 0.158 4.486 4.350 -0.036 0.000 0.266 544 T C 0.547 175.330 174.700 0.138 0.000 1.005 544 T CA -0.091 62.062 62.100 0.089 0.000 0.906 544 T CB 0.174 69.081 68.868 0.065 0.000 1.082 544 T HN 0.495 nan 8.240 nan 0.000 0.531 545 T N 2.605 117.297 114.554 0.230 0.000 2.840 545 T HA 0.680 5.009 4.350 -0.036 0.000 0.287 545 T C -0.509 174.453 174.700 0.436 0.000 0.991 545 T CA -0.562 61.725 62.100 0.313 0.000 0.964 545 T CB 1.822 70.923 68.868 0.387 0.000 0.954 545 T HN 0.409 nan 8.240 nan 0.000 0.438 546 V N 0.617 120.722 119.914 0.317 0.000 3.158 546 V HA 0.828 4.926 4.120 -0.036 0.000 0.311 546 V C 0.078 176.108 176.094 -0.107 0.000 1.181 546 V CA -1.226 61.215 62.300 0.235 0.000 1.054 546 V CB 1.717 33.587 31.823 0.079 0.000 1.085 546 V HN 0.774 nan 8.190 nan 0.000 0.446 547 S N 0.648 116.055 115.700 -0.490 0.000 2.579 547 S HA 0.346 4.794 4.470 -0.036 0.000 0.275 547 S C -0.073 174.251 174.600 -0.461 0.000 1.345 547 S CA -0.605 57.028 58.200 -0.945 0.000 1.031 547 S CB 0.077 62.815 63.200 -0.772 0.000 0.892 547 S HN 0.736 nan 8.310 nan 0.000 0.529 548 K N 1.611 121.758 120.400 -0.422 0.000 2.258 548 K HA 0.112 4.410 4.320 -0.036 0.000 0.264 548 K C 0.014 176.486 176.600 -0.215 0.000 1.007 548 K CA -0.108 56.037 56.287 -0.237 0.000 0.941 548 K CB 0.222 32.613 32.500 -0.182 0.000 0.966 548 K HN 0.556 nan 8.250 nan 0.000 0.480 549 N N 1.590 120.198 118.700 -0.154 0.000 2.492 549 N HA -0.055 4.663 4.740 -0.036 0.000 0.260 549 N C -0.365 175.084 175.510 -0.101 0.000 1.215 549 N CA -0.268 52.701 53.050 -0.134 0.000 0.923 549 N CB 0.369 38.799 38.487 -0.095 0.000 1.092 549 N HN 0.407 nan 8.380 nan 0.000 0.448 550 N N 2.303 120.955 118.700 -0.079 0.000 2.444 550 N HA 0.063 4.781 4.740 -0.036 0.000 0.271 550 N C 0.719 176.129 175.510 -0.167 0.000 1.069 550 N CA -0.085 52.909 53.050 -0.094 0.000 0.965 550 N CB 0.801 39.292 38.487 0.007 0.000 1.092 550 N HN 0.627 nan 8.380 nan 0.000 0.476 551 I N 3.399 123.774 120.570 -0.326 0.000 2.335 551 I HA -0.254 3.894 4.170 -0.036 0.000 0.251 551 I C 0.907 176.862 176.117 -0.271 0.000 1.129 551 I CA 1.350 62.414 61.300 -0.393 0.000 1.402 551 I CB 0.009 37.682 38.000 -0.545 0.000 1.069 551 I HN 0.512 nan 8.210 nan 0.000 0.424 552 F N -0.587 119.373 119.950 0.016 0.000 2.558 552 F HA -0.095 4.411 4.527 -0.035 0.000 0.298 552 F C 2.235 178.051 175.800 0.026 0.000 1.119 552 F CA 0.394 58.425 58.000 0.052 0.000 1.451 552 F CB -0.079 38.985 39.000 0.107 0.000 1.091 552 F HN 0.113 nan 8.300 nan 0.000 0.563 553 M N -0.868 118.812 119.600 0.134 0.000 2.738 553 M HA 0.097 4.555 4.480 -0.036 0.000 0.256 553 M C 0.861 177.175 176.300 0.024 0.000 1.253 553 M CA 0.469 55.812 55.300 0.073 0.000 1.223 553 M CB 0.302 32.929 32.600 0.045 0.000 1.263 553 M HN -0.266 nan 8.290 nan 0.000 0.521 554 S N 2.776 118.452 115.700 -0.040 0.000 2.626 554 S HA -0.045 4.404 4.470 -0.036 0.000 0.303 554 S C 0.333 174.918 174.600 -0.026 0.000 1.256 554 S CA 0.615 58.760 58.200 -0.092 0.000 1.069 554 S CB -0.131 62.911 63.200 -0.264 0.000 0.807 554 S HN 0.666 nan 8.310 nan 0.000 0.500 555 N N -0.109 118.628 118.700 0.061 0.000 1.958 555 N HA 0.024 4.743 4.740 -0.036 0.000 0.223 555 N C -0.794 174.838 175.510 0.204 0.000 1.395 555 N CA -0.296 52.838 53.050 0.139 0.000 0.737 555 N CB 0.426 38.961 38.487 0.079 0.000 1.155 555 N HN 0.311 nan 8.380 nan 0.000 0.529 556 S N 0.427 116.289 115.700 0.269 0.000 2.756 556 S HA 0.399 4.847 4.470 -0.036 0.000 0.303 556 S C -1.740 172.987 174.600 0.212 0.000 1.135 556 S CA -0.575 57.737 58.200 0.187 0.000 1.066 556 S CB 0.357 63.608 63.200 0.085 0.000 1.008 556 S HN 0.268 nan 8.310 nan 0.000 0.482 557 Y N 6.980 127.166 120.300 -0.190 0.000 2.304 557 Y HA 0.525 5.054 4.550 -0.036 0.000 0.328 557 Y C -1.200 174.560 175.900 -0.234 0.000 1.123 557 Y CA -1.402 56.375 58.100 -0.537 0.000 1.218 557 Y CB 1.246 39.077 38.460 -1.049 0.000 1.207 557 Y HN 0.569 nan 8.280 nan 0.000 0.495 558 P HA 0.045 nan 4.420 nan 0.000 0.257 558 P C 1.171 178.251 177.300 -0.366 0.000 1.241 558 P CA 0.367 62.765 63.100 -1.170 0.000 0.816 558 P CB 0.220 31.242 31.700 -1.130 0.000 1.150 559 R N 1.513 121.910 120.500 -0.171 0.000 2.133 559 R HA -0.167 4.151 4.340 -0.036 0.000 0.245 559 R C 0.496 176.795 176.300 -0.001 0.000 1.137 559 R CA 2.203 58.266 56.100 -0.062 0.000 0.947 559 R CB -0.467 29.817 30.300 -0.028 0.000 0.865 559 R HN 0.066 nan 8.270 nan 0.000 0.437 560 D N -0.819 119.645 120.400 0.107 0.000 2.370 560 D HA 0.107 4.725 4.640 -0.036 0.000 0.230 560 D C -0.655 175.540 176.300 -0.175 0.000 1.143 560 D CA 0.416 54.408 54.000 -0.013 0.000 0.834 560 D CB -0.088 40.682 40.800 -0.051 0.000 0.944 560 D HN 0.084 nan 8.370 nan 0.000 0.504 561 F N 0.045 119.885 119.950 -0.183 0.000 2.579 561 F HA 0.481 4.987 4.527 -0.036 0.000 0.324 561 F C 0.343 176.063 175.800 -0.132 0.000 1.058 561 F CA -1.244 56.657 58.000 -0.166 0.000 0.944 561 F CB 1.988 40.853 39.000 -0.226 0.000 1.245 561 F HN -0.280 nan 8.300 nan 0.000 0.477 562 V N -1.034 118.917 119.914 0.062 0.000 3.181 562 V HA 0.591 4.689 4.120 -0.036 0.000 0.308 562 V C -1.102 175.033 176.094 0.069 0.000 1.214 562 V CA -1.201 61.118 62.300 0.031 0.000 1.053 562 V CB 1.741 33.552 31.823 -0.019 0.000 1.069 562 V HN 0.632 nan 8.190 nan 0.000 0.441 563 N N 0.231 118.961 118.700 0.050 0.000 2.513 563 N HA 0.248 4.966 4.740 -0.036 0.000 0.268 563 N C 1.028 176.562 175.510 0.039 0.000 1.180 563 N CA -0.071 53.014 53.050 0.058 0.000 0.948 563 N CB 1.125 39.637 38.487 0.041 0.000 1.083 563 N HN 0.905 nan 8.380 nan 0.000 0.455 564 c N 0.389 119.018 118.600 0.049 0.000 2.403 564 c HA -0.154 4.394 4.570 -0.036 0.000 0.279 564 c C 2.556 176.652 174.090 0.010 0.000 1.269 564 c CA 1.411 57.756 56.329 0.027 0.000 1.774 564 c CB -1.255 41.274 42.510 0.032 0.000 1.993 564 c HN 0.855 nan 8.230 nan 0.000 0.496 565 S N 0.590 116.298 115.700 0.014 0.000 2.469 565 S HA -0.147 4.302 4.470 -0.036 0.000 0.238 565 S C 1.463 176.062 174.600 -0.000 0.000 0.998 565 S CA 1.713 59.916 58.200 0.006 0.000 0.957 565 S CB -0.907 62.299 63.200 0.010 0.000 0.764 565 S HN 0.809 nan 8.310 nan 0.000 0.514 566 T N -0.326 114.227 114.554 -0.001 0.000 3.100 566 T HA 0.362 4.690 4.350 -0.036 0.000 0.253 566 T C 0.376 175.067 174.700 -0.015 0.000 1.118 566 T CA -0.294 61.801 62.100 -0.008 0.000 1.058 566 T CB -0.522 68.341 68.868 -0.009 0.000 0.953 566 T HN 0.374 nan 8.240 nan 0.000 0.515 567 L N 3.315 124.528 121.223 -0.017 0.000 2.280 567 L HA 0.488 4.806 4.340 -0.036 0.000 0.287 567 L C -2.297 174.558 176.870 -0.025 0.000 1.023 567 L CA -2.468 52.356 54.840 -0.025 0.000 0.819 567 L CB 1.195 43.235 42.059 -0.032 0.000 1.212 567 L HN -0.015 nan 8.230 nan 0.000 0.420 568 P HA 0.163 nan 4.420 nan 0.000 0.271 568 P C -0.437 176.842 177.300 -0.035 0.000 1.218 568 P CA -0.358 62.726 63.100 -0.026 0.000 0.780 568 P CB 1.272 32.960 31.700 -0.021 0.000 0.901 569 A N 3.007 125.804 122.820 -0.037 0.000 2.366 569 A HA 0.229 4.527 4.320 -0.036 0.000 0.249 569 A C 0.209 177.758 177.584 -0.058 0.000 1.084 569 A CA -0.521 51.486 52.037 -0.051 0.000 0.794 569 A CB -0.272 18.698 19.000 -0.050 0.000 1.034 569 A HN 0.647 nan 8.150 nan 0.000 0.491 570 L N 1.583 122.755 121.223 -0.085 0.000 2.534 570 L HA 0.089 4.407 4.340 -0.036 0.000 0.271 570 L C 0.261 177.078 176.870 -0.089 0.000 1.178 570 L CA 0.247 55.026 54.840 -0.103 0.000 0.907 570 L CB -0.296 41.662 42.059 -0.168 0.000 1.164 570 L HN 0.705 nan 8.230 nan 0.000 0.482 571 N N 5.017 123.698 118.700 -0.031 0.000 2.401 571 N HA 0.127 4.845 4.740 -0.036 0.000 0.255 571 N C 0.201 175.752 175.510 0.068 0.000 1.110 571 N CA 0.028 53.086 53.050 0.013 0.000 0.949 571 N CB 0.391 38.905 38.487 0.046 0.000 1.110 571 N HN 0.797 nan 8.380 nan 0.000 0.490 572 L N 2.716 123.944 121.223 0.008 0.000 2.629 572 L HA 0.217 4.535 4.340 -0.036 0.000 0.230 572 L C 1.984 179.021 176.870 0.279 0.000 1.151 572 L CA -0.103 54.776 54.840 0.064 0.000 0.924 572 L CB -0.213 41.733 42.059 -0.189 0.000 1.137 572 L HN 0.565 nan 8.230 nan 0.000 0.457 573 A N 0.835 123.767 122.820 0.187 0.000 1.903 573 A HA -0.282 4.016 4.320 -0.036 0.000 0.219 573 A C 2.462 180.143 177.584 0.162 0.000 1.191 573 A CA 2.374 54.489 52.037 0.130 0.000 0.638 573 A CB -0.656 18.392 19.000 0.080 0.000 0.823 573 A HN 0.531 nan 8.150 nan 0.000 0.451 574 S N -2.347 113.477 115.700 0.206 0.000 2.603 574 S HA -0.092 4.357 4.470 -0.036 0.000 0.229 574 S C 1.430 176.033 174.600 0.005 0.000 0.972 574 S CA 0.413 58.644 58.200 0.052 0.000 0.935 574 S CB -0.572 62.582 63.200 -0.078 0.000 0.769 574 S HN 0.719 nan 8.310 nan 0.000 0.536 575 W N 1.721 123.039 121.300 0.030 0.000 3.139 575 W HA 0.312 4.950 4.660 -0.036 0.000 0.260 575 W C 0.999 177.485 176.519 -0.055 0.000 1.312 575 W CA -0.675 56.709 57.345 0.065 0.000 1.606 575 W CB -0.018 29.491 29.460 0.082 0.000 1.118 575 W HN 0.265 nan 8.180 nan 0.000 0.675 576 R N 2.757 123.311 120.500 0.089 0.000 2.446 576 R HA -0.067 4.251 4.340 -0.036 0.000 0.314 576 R C 0.012 176.288 176.300 -0.040 0.000 1.003 576 R CA 0.476 56.537 56.100 -0.065 0.000 1.018 576 R CB 0.071 30.348 30.300 -0.038 0.000 0.945 576 R HN -0.045 nan 8.270 nan 0.000 0.419 577 E N 3.807 123.952 120.200 -0.092 0.000 2.166 577 E HA 0.201 4.530 4.350 -0.036 0.000 0.279 577 E C -0.381 176.226 176.600 0.013 0.000 1.095 577 E CA -0.243 56.183 56.400 0.043 0.000 0.888 577 E CB 0.655 30.461 29.700 0.176 0.000 1.041 577 E HN 0.766 nan 8.360 nan 0.000 0.414 578 A N 0.000 122.836 122.820 0.026 0.000 2.254 578 A HA 0.000 4.298 4.320 -0.036 0.000 0.244 578 A CA 0.000 52.046 52.037 0.014 0.000 0.836 578 A CB 0.000 19.008 19.000 0.014 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486