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 1dnu_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 0.000 176.093 176.094 -0.002 0.000 1.182 113 V CA 0.000 62.304 62.300 0.006 0.000 1.235 113 V CB 0.000 31.835 31.823 0.021 0.000 1.184 114 N N -0.542 118.162 118.700 0.007 0.000 3.925 114 N HA -0.131 4.589 4.740 -0.034 0.000 0.278 114 N C 0.070 175.495 175.510 -0.140 0.000 2.104 114 N CA 0.778 53.826 53.050 -0.004 0.000 2.544 114 N CB -0.976 37.523 38.487 0.021 0.000 0.490 114 N HN 0.820 nan 8.380 nan 0.000 0.551 115 c N 2.626 120.981 118.600 -0.408 0.000 2.472 115 c HA 0.008 4.557 4.570 -0.034 0.000 0.278 115 c C 2.052 175.875 174.090 -0.444 0.000 1.447 115 c CA 0.393 56.333 56.329 -0.647 0.000 1.773 115 c CB -0.624 41.013 42.510 -1.456 0.000 1.793 115 c HN 0.650 nan 8.230 nan 0.000 0.544 116 E N 0.618 120.673 120.200 -0.241 0.000 2.318 116 E HA -0.073 4.257 4.350 -0.034 0.000 0.193 116 E C 1.824 178.404 176.600 -0.034 0.000 0.998 116 E CA 1.447 57.816 56.400 -0.052 0.000 0.859 116 E CB 0.054 29.807 29.700 0.089 0.000 0.812 116 E HN 0.805 nan 8.360 nan 0.000 0.492 117 T N -2.666 111.862 114.554 -0.043 0.000 3.091 117 T HA 0.207 4.537 4.350 -0.034 0.000 0.277 117 T C 0.219 174.900 174.700 -0.032 0.000 0.996 117 T CA -0.439 61.646 62.100 -0.025 0.000 0.897 117 T CB 0.834 69.697 68.868 -0.010 0.000 1.109 117 T HN -0.036 nan 8.240 nan 0.000 0.534 118 S N -1.203 114.467 115.700 -0.050 0.000 2.579 118 S HA 0.501 4.950 4.470 -0.034 0.000 0.272 118 S C -0.296 174.273 174.600 -0.052 0.000 1.141 118 S CA -0.633 57.541 58.200 -0.043 0.000 0.843 118 S CB 1.382 64.559 63.200 -0.038 0.000 1.122 118 S HN 0.261 nan 8.310 nan 0.000 0.468 119 c N 2.554 121.131 118.600 -0.038 0.000 3.000 119 c HA 0.415 4.965 4.570 -0.034 0.000 0.286 119 c C 0.208 174.284 174.090 -0.023 0.000 1.343 119 c CA -0.341 55.966 56.329 -0.037 0.000 1.742 119 c CB -1.062 41.428 42.510 -0.034 0.000 2.200 119 c HN 0.639 nan 8.230 nan 0.000 0.621 120 V N 2.324 122.226 119.914 -0.019 0.000 2.529 120 V HA 0.014 4.113 4.120 -0.034 0.000 0.292 120 V C 0.577 176.676 176.094 0.010 0.000 1.028 120 V CA 0.553 62.850 62.300 -0.005 0.000 1.074 120 V CB 0.592 32.412 31.823 -0.004 0.000 0.958 120 V HN 0.526 nan 8.190 nan 0.000 0.481 121 Q N 5.929 125.746 119.800 0.029 0.000 2.534 121 Q HA 0.235 4.554 4.340 -0.034 0.000 0.223 121 Q C -0.162 175.872 176.000 0.056 0.000 1.239 121 Q CA -0.245 55.598 55.803 0.066 0.000 0.936 121 Q CB 0.220 29.015 28.738 0.095 0.000 1.457 121 Q HN 0.850 nan 8.270 nan 0.000 0.547 122 Q N 2.929 122.760 119.800 0.051 0.000 2.418 122 Q HA 0.508 4.827 4.340 -0.034 0.000 0.282 122 Q C -2.975 173.056 176.000 0.052 0.000 1.044 122 Q CA -2.376 53.452 55.803 0.041 0.000 0.813 122 Q CB 1.689 30.442 28.738 0.026 0.000 1.428 122 Q HN 0.237 nan 8.270 nan 0.000 0.402 123 P HA 0.013 nan 4.420 nan 0.000 0.263 123 P C -2.014 175.328 177.300 0.071 0.000 1.175 123 P CA -0.275 62.864 63.100 0.065 0.000 0.761 123 P CB 0.212 31.941 31.700 0.047 0.000 0.794 124 P HA 0.137 nan 4.420 nan 0.000 0.259 124 P C -0.796 176.611 177.300 0.178 0.000 1.530 124 P CA 0.023 63.211 63.100 0.147 0.000 1.022 124 P CB -0.002 31.814 31.700 0.193 0.000 1.514 125 c N 0.201 118.872 118.600 0.119 0.000 2.398 125 c HA 0.531 5.080 4.570 -0.034 0.000 0.364 125 c C 0.258 174.524 174.090 0.293 0.000 1.219 125 c CA -0.419 55.986 56.329 0.127 0.000 2.312 125 c CB -0.328 42.171 42.510 -0.020 0.000 2.428 125 c HN 0.300 nan 8.230 nan 0.000 0.564 126 F N 4.185 124.250 119.950 0.191 0.000 2.708 126 F HA 0.364 4.863 4.527 -0.046 0.000 0.344 126 F C -2.379 173.412 175.800 -0.015 0.000 1.447 126 F CA -3.060 54.988 58.000 0.080 0.000 1.140 126 F CB 0.291 39.327 39.000 0.061 0.000 1.657 126 F HN 0.404 nan 8.300 nan 0.000 0.598 127 P HA -0.011 nan 4.420 nan 0.000 0.264 127 P C -0.356 176.736 177.300 -0.346 0.000 1.183 127 P CA -0.013 63.007 63.100 -0.134 0.000 0.763 127 P CB 1.154 32.814 31.700 -0.067 0.000 0.807 128 L N 3.905 124.934 121.223 -0.324 0.000 2.418 128 L HA 0.133 4.452 4.340 -0.034 0.000 0.274 128 L C 1.357 178.098 176.870 -0.216 0.000 1.135 128 L CA 0.542 55.170 54.840 -0.352 0.000 0.870 128 L CB -0.472 41.427 42.059 -0.267 0.000 1.154 128 L HN 0.243 nan 8.230 nan 0.000 0.462 129 K N 3.502 123.778 120.400 -0.206 0.000 2.355 129 K HA 0.293 4.593 4.320 -0.034 0.000 0.270 129 K C -0.415 176.121 176.600 -0.106 0.000 1.003 129 K CA -0.448 55.764 56.287 -0.125 0.000 0.957 129 K CB 0.732 33.172 32.500 -0.100 0.000 0.939 129 K HN 0.341 nan 8.250 nan 0.000 0.482 130 I N 5.144 125.667 120.570 -0.078 0.000 2.353 130 I HA 0.224 4.373 4.170 -0.034 0.000 0.293 130 I C -1.753 174.330 176.117 -0.057 0.000 0.992 130 I CA -2.969 58.291 61.300 -0.067 0.000 1.268 130 I CB 0.686 38.653 38.000 -0.055 0.000 1.387 130 I HN 0.477 nan 8.210 nan 0.000 0.478 131 P HA 0.295 nan 4.420 nan 0.000 0.274 131 P C -2.754 174.522 177.300 -0.039 0.000 1.237 131 P CA -1.539 61.531 63.100 -0.050 0.000 0.793 131 P CB -0.253 31.414 31.700 -0.055 0.000 0.977 132 P HA 0.065 nan 4.420 nan 0.000 0.268 132 P C -0.298 176.987 177.300 -0.026 0.000 1.204 132 P CA 0.416 63.500 63.100 -0.027 0.000 0.768 132 P CB -0.373 31.313 31.700 -0.023 0.000 0.842 133 N N -0.706 117.981 118.700 -0.022 0.000 2.754 133 N HA -0.189 4.530 4.740 -0.034 0.000 0.248 133 N C -0.287 175.210 175.510 -0.022 0.000 1.093 133 N CA 0.315 53.353 53.050 -0.020 0.000 0.699 133 N CB -1.208 37.268 38.487 -0.018 0.000 1.016 133 N HN 0.595 nan 8.380 nan 0.000 0.552 134 D N 0.843 121.228 120.400 -0.026 0.000 2.425 134 D HA 0.009 4.628 4.640 -0.034 0.000 0.247 134 D C -0.941 175.345 176.300 -0.022 0.000 1.147 134 D CA -1.411 52.572 54.000 -0.028 0.000 0.879 134 D CB 0.967 41.747 40.800 -0.033 0.000 1.179 134 D HN 0.140 nan 8.370 nan 0.000 0.456 135 P HA -0.105 nan 4.420 nan 0.000 0.228 135 P C 0.984 178.275 177.300 -0.016 0.000 1.151 135 P CA 0.896 63.987 63.100 -0.016 0.000 0.770 135 P CB 0.489 32.180 31.700 -0.015 0.000 0.786 136 R N -0.510 119.978 120.500 -0.020 0.000 2.197 136 R HA 0.243 4.562 4.340 -0.034 0.000 0.188 136 R C 0.914 177.202 176.300 -0.019 0.000 1.015 136 R CA 0.052 56.141 56.100 -0.018 0.000 1.132 136 R CB 0.205 30.493 30.300 -0.020 0.000 1.134 136 R HN -0.019 nan 8.270 nan 0.000 0.560 137 I N 3.358 123.914 120.570 -0.024 0.000 2.256 137 I HA 0.109 4.259 4.170 -0.034 0.000 0.294 137 I C 0.465 176.568 176.117 -0.023 0.000 1.127 137 I CA -0.365 60.920 61.300 -0.025 0.000 1.247 137 I CB 1.420 39.401 38.000 -0.032 0.000 1.460 137 I HN 0.096 nan 8.210 nan 0.000 0.511 138 K N 3.315 123.704 120.400 -0.019 0.000 2.217 138 K HA -0.011 4.289 4.320 -0.034 0.000 0.202 138 K C 0.196 176.785 176.600 -0.017 0.000 1.051 138 K CA 0.797 57.074 56.287 -0.017 0.000 0.952 138 K CB -0.317 32.175 32.500 -0.013 0.000 0.736 138 K HN 0.544 nan 8.250 nan 0.000 0.453 139 N N 2.214 120.904 118.700 -0.018 0.000 2.439 139 N HA 0.030 4.750 4.740 -0.034 0.000 0.243 139 N C 0.609 176.105 175.510 -0.022 0.000 1.088 139 N CA -0.131 52.908 53.050 -0.018 0.000 0.940 139 N CB 0.978 39.455 38.487 -0.016 0.000 1.180 139 N HN 0.054 nan 8.380 nan 0.000 0.505 140 Q N 2.076 121.863 119.800 -0.022 0.000 2.508 140 Q HA -0.090 4.229 4.340 -0.034 0.000 0.214 140 Q C 0.971 176.955 176.000 -0.027 0.000 0.979 140 Q CA 0.664 56.451 55.803 -0.026 0.000 0.911 140 Q CB 0.142 28.865 28.738 -0.024 0.000 0.969 140 Q HN 0.775 nan 8.270 nan 0.000 0.504 141 A N -0.070 122.736 122.820 -0.023 0.000 2.267 141 A HA 0.051 4.350 4.320 -0.034 0.000 0.213 141 A C 0.399 177.968 177.584 -0.026 0.000 1.192 141 A CA -0.066 51.957 52.037 -0.022 0.000 0.851 141 A CB 0.239 19.229 19.000 -0.017 0.000 0.881 141 A HN 0.241 nan 8.150 nan 0.000 0.494 142 D N -0.607 119.776 120.400 -0.028 0.000 2.376 142 D HA 0.503 5.122 4.640 -0.034 0.000 0.281 142 D C 0.571 176.846 176.300 -0.042 0.000 1.215 142 D CA 0.694 54.675 54.000 -0.031 0.000 1.062 142 D CB 0.531 41.315 40.800 -0.028 0.000 1.124 142 D HN 0.601 nan 8.370 nan 0.000 0.550 143 c N -2.163 116.410 118.600 -0.046 0.000 3.211 143 c HA 0.608 5.158 4.570 -0.034 0.000 0.350 143 c C -1.330 172.726 174.090 -0.058 0.000 1.413 143 c CA -1.032 55.260 56.329 -0.061 0.000 1.203 143 c CB -0.136 42.334 42.510 -0.066 0.000 1.506 143 c HN 0.491 nan 8.230 nan 0.000 0.448 144 I N 2.135 122.663 120.570 -0.071 0.000 2.354 144 I HA 0.437 4.587 4.170 -0.034 0.000 0.292 144 I C -2.238 173.863 176.117 -0.028 0.000 0.989 144 I CA -1.900 59.369 61.300 -0.051 0.000 1.188 144 I CB 1.902 39.863 38.000 -0.066 0.000 1.342 144 I HN 0.471 nan 8.210 nan 0.000 0.457 145 P HA 0.028 nan 4.420 nan 0.000 0.264 145 P C -1.083 176.274 177.300 0.095 0.000 1.183 145 P CA 0.415 63.510 63.100 -0.009 0.000 0.763 145 P CB 0.208 31.905 31.700 -0.005 0.000 0.807 146 F N 3.624 123.490 119.950 -0.141 0.000 2.670 146 F HA 0.436 4.954 4.527 -0.015 0.000 0.332 146 F C -1.746 174.033 175.800 -0.035 0.000 1.179 146 F CA -0.745 57.234 58.000 -0.034 0.000 1.076 146 F CB 0.850 39.808 39.000 -0.069 0.000 1.322 146 F HN 0.067 nan 8.300 nan 0.000 0.515 147 F N 5.266 125.087 119.950 -0.216 0.000 2.420 147 F HA 0.566 5.073 4.527 -0.033 0.000 0.342 147 F C 0.632 176.312 175.800 -0.199 0.000 1.113 147 F CA -0.684 57.262 58.000 -0.090 0.000 1.059 147 F CB 1.245 40.183 39.000 -0.103 0.000 1.128 147 F HN 0.262 nan 8.300 nan 0.000 0.475 148 R N 1.805 122.497 120.500 0.320 0.000 2.590 148 R HA 0.201 4.520 4.340 -0.034 0.000 0.274 148 R C 0.391 176.796 176.300 0.174 0.000 1.061 148 R CA -0.228 56.074 56.100 0.337 0.000 1.081 148 R CB 0.587 31.076 30.300 0.315 0.000 0.984 148 R HN 0.671 nan 8.270 nan 0.000 0.448 152 A N 0.611 123.421 122.820 -0.016 0.000 1.972 152 A HA 0.032 4.331 4.320 -0.034 0.000 0.219 152 A C 0.963 178.547 177.584 -0.001 0.000 1.169 152 A CA 1.652 53.685 52.037 -0.008 0.000 0.635 152 A CB -0.402 18.592 19.000 -0.009 0.000 0.810 152 A HN 0.713 nan 8.150 nan 0.000 0.446 153 C N 1.377 120.677 119.300 -0.001 0.000 2.647 153 C HA 0.567 5.006 4.460 -0.034 0.000 0.273 153 C C -2.844 172.148 174.990 0.004 0.000 1.088 153 C CA -2.605 56.415 59.018 0.003 0.000 1.529 153 C CB -0.529 27.213 27.740 0.003 0.000 1.810 153 C HN 0.294 nan 8.230 nan 0.000 0.422 154 P HA 0.252 nan 4.420 nan 0.000 0.264 154 P C 0.920 178.225 177.300 0.008 0.000 1.193 154 P CA 1.660 64.766 63.100 0.009 0.000 0.763 154 P CB 0.407 32.114 31.700 0.011 0.000 0.810 155 G N 1.844 110.649 108.800 0.009 0.000 2.187 155 G HA2 -0.273 3.667 3.960 -0.034 0.000 0.261 155 G HA3 -0.273 3.667 3.960 -0.034 0.000 0.261 155 G C 0.443 175.346 174.900 0.005 0.000 1.000 155 G CA 0.355 45.460 45.100 0.008 0.000 0.718 155 G HN 0.778 nan 8.290 nan 0.000 0.519 156 S N -0.494 115.208 115.700 0.004 0.000 2.565 156 S HA 0.531 4.980 4.470 -0.034 0.000 0.274 156 S C 0.933 175.534 174.600 0.002 0.000 1.309 156 S CA -0.306 57.896 58.200 0.003 0.000 1.043 156 S CB 0.573 63.775 63.200 0.003 0.000 0.939 156 S HN 0.251 nan 8.310 nan 0.000 0.504 157 N N 3.780 122.481 118.700 0.002 0.000 2.328 157 N HA 0.350 5.069 4.740 -0.034 0.000 0.247 157 N C 0.231 175.742 175.510 0.001 0.000 1.165 157 N CA 0.104 53.155 53.050 0.001 0.000 0.873 157 N CB 0.236 38.724 38.487 0.001 0.000 1.125 157 N HN 0.588 nan 8.380 nan 0.000 0.513 158 I N -0.887 119.684 120.570 0.002 0.000 3.873 158 I HA 0.004 4.154 4.170 -0.034 0.000 0.284 158 I C 0.639 176.757 176.117 0.002 0.000 1.186 158 I CA 0.328 61.629 61.300 0.002 0.000 1.362 158 I CB 0.177 38.179 38.000 0.003 0.000 1.432 158 I HN -0.035 nan 8.210 nan 0.000 0.454 159 T N 1.315 115.871 114.554 0.003 0.000 2.913 159 T HA 0.437 4.767 4.350 -0.034 0.000 0.297 159 T C -0.062 174.639 174.700 0.002 0.000 1.029 159 T CA -0.312 61.789 62.100 0.003 0.000 1.104 159 T CB 0.923 69.793 68.868 0.003 0.000 0.964 159 T HN 0.025 nan 8.240 nan 0.000 0.532 160 I N 2.743 123.315 120.570 0.003 0.000 2.436 160 I HA 0.197 4.346 4.170 -0.034 0.000 0.289 160 I C 1.307 177.425 176.117 0.001 0.000 1.083 160 I CA -0.625 60.677 61.300 0.003 0.000 1.372 160 I CB 0.499 38.503 38.000 0.006 0.000 1.408 160 I HN 0.673 nan 8.210 nan 0.000 0.516 161 R N 5.278 125.777 120.500 -0.002 0.000 2.523 161 R HA -0.042 4.278 4.340 -0.034 0.000 0.281 161 R C -0.472 175.820 176.300 -0.015 0.000 0.969 161 R CA 0.562 56.657 56.100 -0.008 0.000 1.093 161 R CB 0.282 30.577 30.300 -0.008 0.000 0.917 161 R HN 0.635 nan 8.270 nan 0.000 0.408 162 N N 1.681 120.364 118.700 -0.028 0.000 2.571 162 N HA 0.251 4.970 4.740 -0.034 0.000 0.273 162 N C -1.625 173.833 175.510 -0.087 0.000 1.340 162 N CA -0.623 52.397 53.050 -0.049 0.000 0.789 162 N CB 1.838 40.312 38.487 -0.021 0.000 1.514 162 N HN 0.482 nan 8.380 nan 0.000 0.499 163 Q N 0.057 119.773 119.800 -0.141 0.000 2.252 163 Q HA 0.648 4.968 4.340 -0.034 0.000 0.256 163 Q C -0.551 175.407 176.000 -0.069 0.000 1.020 163 Q CA -0.439 55.265 55.803 -0.165 0.000 0.913 163 Q CB 1.739 30.224 28.738 -0.421 0.000 1.286 163 Q HN 0.529 nan 8.270 nan 0.000 0.480 164 I N 0.904 121.453 120.570 -0.037 0.000 2.474 164 I HA 0.354 4.503 4.170 -0.034 0.000 0.294 164 I C -0.595 175.534 176.117 0.020 0.000 1.005 164 I CA -1.006 60.292 61.300 -0.004 0.000 1.113 164 I CB 1.701 39.701 38.000 0.001 0.000 1.289 164 I HN 0.426 nan 8.210 nan 0.000 0.436 165 N N 4.008 122.720 118.700 0.020 0.000 2.426 165 N HA 0.345 5.064 4.740 -0.034 0.000 0.257 165 N C 0.369 175.895 175.510 0.026 0.000 1.002 165 N CA -0.210 52.858 53.050 0.029 0.000 0.942 165 N CB 1.872 40.367 38.487 0.013 0.000 1.112 165 N HN 0.753 nan 8.380 nan 0.000 0.499 166 A N 4.275 127.117 122.820 0.036 0.000 2.206 166 A HA 0.181 4.481 4.320 -0.034 0.000 0.211 166 A C 0.649 178.259 177.584 0.043 0.000 1.158 166 A CA 0.533 52.591 52.037 0.036 0.000 0.761 166 A CB -0.133 18.889 19.000 0.036 0.000 0.801 166 A HN 0.623 nan 8.150 nan 0.000 0.473 167 L N -0.830 120.419 121.223 0.043 0.000 2.304 167 L HA 0.413 4.733 4.340 -0.034 0.000 0.268 167 L C 0.550 177.439 176.870 0.032 0.000 1.010 167 L CA -0.864 54.007 54.840 0.052 0.000 0.813 167 L CB 1.575 43.672 42.059 0.063 0.000 1.315 167 L HN 0.168 nan 8.230 nan 0.000 0.445 168 T N -2.727 111.861 114.554 0.057 0.000 2.851 168 T HA 0.075 4.405 4.350 -0.034 0.000 0.298 168 T C 1.094 175.756 174.700 -0.062 0.000 0.977 168 T CA -0.156 61.968 62.100 0.040 0.000 1.126 168 T CB 1.179 70.158 68.868 0.185 0.000 0.916 168 T HN 0.761 nan 8.240 nan 0.000 0.529 169 S N 2.503 118.029 115.700 -0.290 0.000 2.423 169 S HA 0.032 4.481 4.470 -0.034 0.000 0.231 169 S C 0.461 174.869 174.600 -0.319 0.000 1.014 169 S CA -0.275 57.709 58.200 -0.359 0.000 0.965 169 S CB -0.834 62.073 63.200 -0.489 0.000 0.785 169 S HN 0.636 nan 8.310 nan 0.000 0.495 170 F N 2.188 122.184 119.950 0.077 0.000 2.553 170 F HA 0.269 4.776 4.527 -0.033 0.000 0.356 170 F C 0.649 176.545 175.800 0.159 0.000 1.142 170 F CA -1.139 56.940 58.000 0.133 0.000 1.322 170 F CB 0.242 39.336 39.000 0.156 0.000 1.126 170 F HN -0.168 nan 8.300 nan 0.000 0.599 171 V N 3.005 123.178 119.914 0.432 0.000 2.302 171 V HA 0.086 4.185 4.120 -0.034 0.000 0.244 171 V C -0.038 176.255 176.094 0.330 0.000 1.160 171 V CA 0.016 62.544 62.300 0.380 0.000 1.127 171 V CB -0.738 31.396 31.823 0.519 0.000 1.253 171 V HN 0.798 nan 8.190 nan 0.000 0.496 172 D N 3.039 123.602 120.400 0.272 0.000 2.636 172 D HA 0.262 4.881 4.640 -0.034 0.000 0.270 172 D C 0.840 177.269 176.300 0.216 0.000 1.430 172 D CA 0.089 54.218 54.000 0.214 0.000 0.796 172 D CB 0.330 41.254 40.800 0.206 0.000 1.117 172 D HN 0.624 nan 8.370 nan 0.000 0.480 173 A N 0.877 123.823 122.820 0.210 0.000 2.822 173 A HA -0.254 4.046 4.320 -0.034 0.000 0.287 173 A C 1.757 179.485 177.584 0.239 0.000 1.479 173 A CA 1.205 53.364 52.037 0.203 0.000 0.779 173 A CB -2.597 16.563 19.000 0.267 0.000 1.022 173 A HN 0.813 nan 8.150 nan 0.000 0.532 174 S N -0.491 115.334 115.700 0.209 0.000 2.474 174 S HA -0.149 4.300 4.470 -0.034 0.000 0.235 174 S C 1.808 176.488 174.600 0.134 0.000 0.997 174 S CA 1.343 59.661 58.200 0.197 0.000 0.949 174 S CB -0.489 62.814 63.200 0.172 0.000 0.766 174 S HN 1.516 nan 8.310 nan 0.000 0.517 175 M N 0.896 120.558 119.600 0.102 0.000 2.557 175 M HA 0.157 4.617 4.480 -0.034 0.000 0.259 175 M C 1.444 177.810 176.300 0.110 0.000 1.086 175 M CA 0.896 56.274 55.300 0.130 0.000 1.096 175 M CB -1.373 31.284 32.600 0.096 0.000 1.424 175 M HN 0.226 nan 8.290 nan 0.000 0.488 176 V N -0.402 119.468 119.914 -0.073 0.000 2.581 176 V HA -0.084 4.015 4.120 -0.034 0.000 0.240 176 V C 1.753 177.594 176.094 -0.421 0.000 1.054 176 V CA 1.000 63.116 62.300 -0.307 0.000 1.076 176 V CB -0.756 30.683 31.823 -0.640 0.000 0.748 176 V HN 0.277 nan 8.190 nan 0.000 0.474 177 Y N 0.981 121.310 120.300 0.048 0.000 2.503 177 Y HA 0.537 5.067 4.550 -0.034 0.000 0.278 177 Y C 1.386 177.333 175.900 0.078 0.000 1.111 177 Y CA 0.390 58.527 58.100 0.061 0.000 1.270 177 Y CB -0.046 38.444 38.460 0.051 0.000 1.063 177 Y HN 0.343 nan 8.280 nan 0.000 0.548 178 G N -0.404 108.497 108.800 0.168 0.000 2.663 178 G HA2 -0.132 3.808 3.960 -0.034 0.000 0.686 178 G HA3 -0.132 3.808 3.960 -0.034 0.000 0.686 178 G C 0.177 175.161 174.900 0.140 0.000 1.246 178 G CA -0.234 44.946 45.100 0.132 0.000 0.795 178 G HN 0.018 nan 8.290 nan 0.000 0.627 179 S N 0.512 116.276 115.700 0.107 0.000 2.629 179 S HA 0.339 4.788 4.470 -0.034 0.000 0.236 179 S C 0.366 175.013 174.600 0.079 0.000 1.010 179 S CA 0.435 58.696 58.200 0.100 0.000 0.981 179 S CB 0.366 63.621 63.200 0.092 0.000 0.919 179 S HN 0.599 nan 8.310 nan 0.000 0.514 180 E N 0.534 120.777 120.200 0.071 0.000 2.314 180 E HA 0.282 4.612 4.350 -0.034 0.000 0.272 180 E C -0.094 176.536 176.600 0.049 0.000 0.884 180 E CA -0.658 55.774 56.400 0.054 0.000 0.753 180 E CB 1.374 31.100 29.700 0.043 0.000 1.213 180 E HN -0.120 nan 8.360 nan 0.000 0.432 181 E N 1.308 121.531 120.200 0.038 0.000 2.038 181 E HA -0.132 4.197 4.350 -0.034 0.000 0.195 181 E C -0.932 175.679 176.600 0.017 0.000 1.000 181 E CA 1.598 58.014 56.400 0.027 0.000 0.803 181 E CB -1.112 28.598 29.700 0.017 0.000 0.750 181 E HN 0.373 nan 8.360 nan 0.000 0.448 182 P HA -0.150 nan 4.420 nan 0.000 0.215 182 P C 1.805 179.112 177.300 0.012 0.000 1.157 182 P CA 0.853 63.959 63.100 0.009 0.000 0.868 182 P CB -0.110 31.597 31.700 0.011 0.000 0.788 183 L N -0.094 121.143 121.223 0.023 0.000 1.994 183 L HA -0.108 4.211 4.340 -0.034 0.000 0.208 183 L C 2.243 179.134 176.870 0.035 0.000 1.071 183 L CA 2.287 57.144 54.840 0.029 0.000 0.745 183 L CB -1.614 40.468 42.059 0.038 0.000 0.892 183 L HN -0.104 nan 8.230 nan 0.000 0.431 184 A N -0.454 122.396 122.820 0.051 0.000 1.940 184 A HA -0.276 4.023 4.320 -0.034 0.000 0.219 184 A C 2.540 180.129 177.584 0.007 0.000 1.176 184 A CA 1.998 54.080 52.037 0.074 0.000 0.631 184 A CB -0.687 18.376 19.000 0.104 0.000 0.814 184 A HN 0.555 nan 8.150 nan 0.000 0.446 185 R N -0.446 120.040 120.500 -0.022 0.000 2.090 185 R HA -0.082 4.237 4.340 -0.034 0.000 0.228 185 R C 1.584 177.857 176.300 -0.046 0.000 1.110 185 R CA 1.437 57.499 56.100 -0.063 0.000 0.973 185 R CB -0.186 30.086 30.300 -0.047 0.000 0.869 185 R HN 0.505 nan 8.270 nan 0.000 0.440 186 N N 0.484 119.174 118.700 -0.016 0.000 2.331 186 N HA -0.099 4.620 4.740 -0.034 0.000 0.180 186 N C 1.469 176.978 175.510 -0.002 0.000 1.019 186 N CA 0.859 53.905 53.050 -0.007 0.000 0.881 186 N CB -0.002 38.487 38.487 0.004 0.000 0.972 186 N HN 0.270 nan 8.380 nan 0.000 0.435 187 L N 0.111 121.337 121.223 0.005 0.000 2.465 187 L HA 0.017 4.336 4.340 -0.034 0.000 0.224 187 L C 0.586 177.459 176.870 0.004 0.000 1.145 187 L CA 0.491 55.337 54.840 0.010 0.000 0.834 187 L CB 0.025 42.100 42.059 0.027 0.000 0.944 187 L HN -0.035 nan 8.230 nan 0.000 0.451 188 R N 0.350 120.836 120.500 -0.023 0.000 2.486 188 R HA 0.172 4.492 4.340 -0.034 0.000 0.286 188 R C 0.022 176.310 176.300 -0.021 0.000 0.999 188 R CA -0.710 55.365 56.100 -0.041 0.000 0.993 188 R CB 0.679 30.872 30.300 -0.179 0.000 1.084 188 R HN -0.124 nan 8.270 nan 0.000 0.487 189 N N 3.128 121.834 118.700 0.010 0.000 2.415 189 N HA 0.014 4.733 4.740 -0.034 0.000 0.250 189 N C -0.017 175.495 175.510 0.002 0.000 1.127 189 N CA 0.137 53.196 53.050 0.015 0.000 0.945 189 N CB 0.725 39.237 38.487 0.042 0.000 1.196 189 N HN 0.526 nan 8.380 nan 0.000 0.499 190 M N 1.553 121.146 119.600 -0.011 0.000 2.419 190 M HA 0.096 4.555 4.480 -0.034 0.000 0.252 190 M C 0.975 177.273 176.300 -0.004 0.000 1.143 190 M CA 0.102 55.392 55.300 -0.017 0.000 0.985 190 M CB -0.445 32.137 32.600 -0.031 0.000 1.489 190 M HN 0.307 nan 8.290 nan 0.000 0.484 191 S N 1.913 117.615 115.700 0.004 0.000 2.561 191 S HA 0.006 4.455 4.470 -0.034 0.000 0.225 191 S C 0.563 175.171 174.600 0.012 0.000 0.977 191 S CA 0.367 58.572 58.200 0.007 0.000 0.926 191 S CB -0.250 62.956 63.200 0.009 0.000 0.769 191 S HN 0.736 nan 8.310 nan 0.000 0.533 192 N N -0.671 118.040 118.700 0.018 0.000 3.344 192 N HA 0.220 4.940 4.740 -0.034 0.000 0.296 192 N C -1.085 174.444 175.510 0.031 0.000 1.571 192 N CA -0.796 52.268 53.050 0.025 0.000 0.844 192 N CB 0.316 38.821 38.487 0.029 0.000 1.718 192 N HN -0.323 nan 8.380 nan 0.000 0.589 193 Q N -0.149 119.676 119.800 0.041 0.000 2.201 193 Q HA 0.382 4.701 4.340 -0.034 0.000 0.236 193 Q C 0.226 176.271 176.000 0.075 0.000 0.857 193 Q CA 0.024 55.858 55.803 0.053 0.000 1.025 193 Q CB 0.047 28.815 28.738 0.051 0.000 1.124 193 Q HN 0.630 nan 8.270 nan 0.000 0.473 194 L N -1.099 120.170 121.223 0.078 0.000 2.592 194 L HA 0.179 4.499 4.340 -0.034 0.000 0.227 194 L C 1.101 178.050 176.870 0.131 0.000 1.127 194 L CA 0.391 55.286 54.840 0.093 0.000 0.884 194 L CB 0.040 42.143 42.059 0.074 0.000 1.065 194 L HN 0.371 nan 8.230 nan 0.000 0.457 195 G N 1.102 109.995 108.800 0.154 0.000 2.198 195 G HA2 -0.277 3.662 3.960 -0.034 0.000 0.260 195 G HA3 -0.277 3.662 3.960 -0.034 0.000 0.260 195 G C 0.189 175.326 174.900 0.395 0.000 1.025 195 G CA 0.108 45.363 45.100 0.259 0.000 0.769 195 G HN 0.255 nan 8.290 nan 0.000 0.507 196 L N -0.811 120.580 121.223 0.280 0.000 2.439 196 L HA 0.622 4.942 4.340 -0.034 0.000 0.259 196 L C 1.204 178.235 176.870 0.267 0.000 1.129 196 L CA -1.036 53.994 54.840 0.317 0.000 0.803 196 L CB 0.811 42.975 42.059 0.175 0.000 1.161 196 L HN 0.017 nan 8.230 nan 0.000 0.462 197 L N 1.248 122.602 121.223 0.218 0.000 2.357 197 L HA 0.460 4.779 4.340 -0.034 0.000 0.273 197 L C 0.499 177.400 176.870 0.051 0.000 1.080 197 L CA -0.472 54.409 54.840 0.069 0.000 0.803 197 L CB 1.400 43.432 42.059 -0.046 0.000 1.174 197 L HN 0.697 nan 8.230 nan 0.000 0.443 198 A N 2.669 125.503 122.820 0.023 0.000 2.445 198 A HA 0.482 4.781 4.320 -0.034 0.000 0.242 198 A C -0.175 177.408 177.584 -0.002 0.000 1.075 198 A CA -0.274 51.771 52.037 0.013 0.000 0.777 198 A CB 0.356 19.360 19.000 0.007 0.000 1.013 198 A HN 0.579 nan 8.150 nan 0.000 0.493 199 V N 0.699 120.609 119.914 -0.007 0.000 3.046 199 V HA 0.563 4.662 4.120 -0.034 0.000 0.316 199 V C 0.046 176.116 176.094 -0.039 0.000 1.104 199 V CA -1.236 61.048 62.300 -0.026 0.000 1.006 199 V CB 1.447 33.259 31.823 -0.018 0.000 1.058 199 V HN 0.923 nan 8.190 nan 0.000 0.440 200 N N 1.845 120.504 118.700 -0.068 0.000 2.412 200 N HA 0.071 4.790 4.740 -0.034 0.000 0.258 200 N C 0.734 176.206 175.510 -0.064 0.000 1.236 200 N CA 0.152 53.137 53.050 -0.108 0.000 0.882 200 N CB 0.664 39.059 38.487 -0.153 0.000 1.066 200 N HN 0.743 nan 8.380 nan 0.000 0.465 201 Q N 2.011 121.774 119.800 -0.061 0.000 2.392 201 Q HA 0.065 4.385 4.340 -0.034 0.000 0.203 201 Q C 1.045 176.991 176.000 -0.091 0.000 0.917 201 Q CA 0.450 56.223 55.803 -0.050 0.000 0.939 201 Q CB 0.375 29.098 28.738 -0.026 0.000 1.063 201 Q HN 0.606 nan 8.270 nan 0.000 0.516 202 R N -1.095 119.322 120.500 -0.139 0.000 2.221 202 R HA 0.210 4.529 4.340 -0.034 0.000 0.195 202 R C -0.303 175.639 176.300 -0.596 0.000 0.956 202 R CA 0.385 56.263 56.100 -0.371 0.000 1.064 202 R CB 0.793 30.862 30.300 -0.385 0.000 1.049 202 R HN -0.007 nan 8.270 nan 0.000 0.534 203 F N -0.349 119.601 119.950 -0.000 0.000 2.599 203 F HA 0.444 4.950 4.527 -0.034 0.000 0.311 203 F C -0.447 175.348 175.800 -0.009 0.000 1.076 203 F CA -0.794 57.218 58.000 0.021 0.000 0.937 203 F CB 2.020 41.063 39.000 0.071 0.000 1.282 203 F HN -0.273 nan 8.300 nan 0.000 0.460 204 Q N 0.353 120.286 119.800 0.221 0.000 2.421 204 Q HA 0.288 4.607 4.340 -0.034 0.000 0.280 204 Q C -1.886 174.171 176.000 0.096 0.000 1.085 204 Q CA -1.070 54.798 55.803 0.109 0.000 0.807 204 Q CB 3.125 31.899 28.738 0.061 0.000 1.405 204 Q HN 0.518 nan 8.270 nan 0.000 0.419 205 D N 2.128 122.556 120.400 0.046 0.000 2.479 205 D HA 0.105 4.725 4.640 -0.034 0.000 0.218 205 D C -0.556 175.751 176.300 0.013 0.000 1.131 205 D CA -0.093 53.921 54.000 0.023 0.000 0.916 205 D CB -0.105 40.690 40.800 -0.007 0.000 1.022 205 D HN 0.486 nan 8.370 nan 0.000 0.515 206 N N 3.375 122.088 118.700 0.021 0.000 2.727 206 N HA -0.198 4.522 4.740 -0.034 0.000 0.249 206 N C 1.029 176.545 175.510 0.010 0.000 1.048 206 N CA 1.331 54.388 53.050 0.013 0.000 0.714 206 N CB -1.244 37.242 38.487 -0.001 0.000 0.959 206 N HN 0.816 nan 8.380 nan 0.000 0.544 207 G N -1.468 107.343 108.800 0.017 0.000 2.176 207 G HA2 -0.347 3.593 3.960 -0.034 0.000 0.253 207 G HA3 -0.347 3.593 3.960 -0.034 0.000 0.253 207 G C 0.164 175.068 174.900 0.006 0.000 0.979 207 G CA 0.565 45.672 45.100 0.011 0.000 0.641 207 G HN 0.583 nan 8.290 nan 0.000 0.530 208 R N 0.317 120.819 120.500 0.003 0.000 2.720 208 R HA 0.746 5.065 4.340 -0.034 0.000 0.272 208 R C 0.557 176.851 176.300 -0.009 0.000 0.991 208 R CA -0.195 55.901 56.100 -0.006 0.000 1.010 208 R CB 1.329 31.620 30.300 -0.014 0.000 1.141 208 R HN 0.481 nan 8.270 nan 0.000 0.494 209 A N 2.466 125.275 122.820 -0.018 0.000 2.445 209 A HA 0.338 4.637 4.320 -0.034 0.000 0.242 209 A C -0.208 177.342 177.584 -0.058 0.000 1.075 209 A CA -0.079 51.942 52.037 -0.027 0.000 0.777 209 A CB 0.223 19.209 19.000 -0.024 0.000 1.013 209 A HN 0.532 nan 8.150 nan 0.000 0.493 210 L N 1.257 122.438 121.223 -0.070 0.000 2.303 210 L HA 0.447 4.767 4.340 -0.034 0.000 0.266 210 L C -0.212 176.545 176.870 -0.188 0.000 1.011 210 L CA -0.898 53.853 54.840 -0.149 0.000 0.818 210 L CB 1.437 43.445 42.059 -0.086 0.000 1.326 210 L HN 0.615 nan 8.230 nan 0.000 0.435 211 L N 2.858 123.867 121.223 -0.358 0.000 2.461 211 L HA 0.171 4.490 4.340 -0.034 0.000 0.272 211 L C -1.940 174.896 176.870 -0.056 0.000 1.197 211 L CA -1.475 53.217 54.840 -0.246 0.000 0.836 211 L CB 0.068 41.884 42.059 -0.406 0.000 1.105 211 L HN 0.310 nan 8.230 nan 0.000 0.477 212 P HA 0.017 nan 4.420 nan 0.000 0.272 212 P C -0.795 176.588 177.300 0.138 0.000 1.240 212 P CA -0.024 63.068 63.100 -0.013 0.000 0.791 212 P CB 0.420 32.132 31.700 0.020 0.000 0.978 213 F N -0.092 119.967 119.950 0.182 0.000 2.389 213 F HA 0.166 4.673 4.527 -0.035 0.000 0.337 213 F C 1.556 177.384 175.800 0.047 0.000 1.112 213 F CA -0.399 57.656 58.000 0.091 0.000 1.192 213 F CB 0.560 39.581 39.000 0.034 0.000 1.185 213 F HN 0.229 nan 8.300 nan 0.000 0.552 214 D N 1.121 121.657 120.400 0.227 0.000 2.387 214 D HA 0.070 4.689 4.640 -0.034 0.000 0.251 214 D C -0.889 175.428 176.300 0.028 0.000 1.141 214 D CA -0.263 53.794 54.000 0.095 0.000 0.987 214 D CB 1.044 41.879 40.800 0.058 0.000 1.116 214 D HN 0.427 nan 8.370 nan 0.000 0.491 215 N N 1.461 120.145 118.700 -0.027 0.000 2.851 215 N HA 0.250 4.969 4.740 -0.034 0.000 0.248 215 N C -1.221 174.179 175.510 -0.184 0.000 1.221 215 N CA -0.331 52.663 53.050 -0.094 0.000 0.847 215 N CB -0.081 38.356 38.487 -0.084 0.000 1.150 215 N HN 0.248 nan 8.380 nan 0.000 0.507 216 L N 1.768 122.888 121.223 -0.171 0.000 2.379 216 L HA 0.366 4.685 4.340 -0.034 0.000 0.269 216 L C 1.491 178.222 176.870 -0.231 0.000 1.084 216 L CA -0.919 53.805 54.840 -0.194 0.000 0.802 216 L CB 1.065 43.051 42.059 -0.122 0.000 1.175 216 L HN 0.469 nan 8.230 nan 0.000 0.448 217 H N -0.000 119.038 119.070 -0.053 0.000 2.372 217 H HA 0.043 4.578 4.556 -0.035 0.000 0.301 217 H C -0.159 175.131 175.328 -0.062 0.000 1.065 217 H CA 1.010 57.028 56.048 -0.050 0.000 1.364 217 H CB 0.508 30.245 29.762 -0.042 0.000 1.406 217 H HN 0.508 nan 8.280 nan 0.000 0.521 218 D N 1.682 122.101 120.400 0.033 0.000 2.483 218 D HA 0.027 4.646 4.640 -0.034 0.000 0.281 218 D C -0.446 175.797 176.300 -0.095 0.000 1.174 218 D CA -0.157 53.824 54.000 -0.032 0.000 0.938 218 D CB 0.806 41.586 40.800 -0.035 0.000 1.002 218 D HN 0.205 nan 8.370 nan 0.000 0.501 219 D N 2.695 123.035 120.400 -0.101 0.000 2.363 219 D HA 0.007 4.627 4.640 -0.034 0.000 0.263 219 D C -1.186 175.015 176.300 -0.165 0.000 1.258 219 D CA -1.272 52.647 54.000 -0.136 0.000 0.907 219 D CB 1.772 42.496 40.800 -0.126 0.000 1.107 219 D HN 0.093 nan 8.370 nan 0.000 0.495 220 P HA -0.086 nan 4.420 nan 0.000 0.219 220 P C 1.507 178.706 177.300 -0.168 0.000 1.150 220 P CA 0.412 63.312 63.100 -0.333 0.000 0.814 220 P CB 0.133 31.362 31.700 -0.785 0.000 0.787 221 c N -0.199 118.351 118.600 -0.083 0.000 2.422 221 c HA -0.033 4.516 4.570 -0.034 0.000 0.279 221 c C 2.936 177.025 174.090 -0.002 0.000 1.305 221 c CA 0.380 56.733 56.329 0.039 0.000 1.757 221 c CB -1.897 40.621 42.510 0.012 0.000 1.962 221 c HN 0.182 nan 8.230 nan 0.000 0.499 222 L N 0.436 121.613 121.223 -0.076 0.000 2.265 222 L HA -0.119 4.201 4.340 -0.034 0.000 0.215 222 L C 2.270 179.093 176.870 -0.078 0.000 1.117 222 L CA 1.125 55.908 54.840 -0.094 0.000 0.782 222 L CB -0.465 41.527 42.059 -0.112 0.000 0.914 222 L HN 0.441 nan 8.230 nan 0.000 0.441 223 L N -0.833 120.355 121.223 -0.057 0.000 2.418 223 L HA -0.068 4.252 4.340 -0.034 0.000 0.218 223 L C 2.669 179.529 176.870 -0.016 0.000 1.125 223 L CA 1.156 55.968 54.840 -0.046 0.000 0.835 223 L CB -0.788 41.244 42.059 -0.045 0.000 0.953 223 L HN 0.392 nan 8.230 nan 0.000 0.454 224 T N -3.510 111.066 114.554 0.037 0.000 2.951 224 T HA -0.084 4.246 4.350 -0.034 0.000 0.268 224 T C 0.974 175.650 174.700 -0.041 0.000 1.073 224 T CA 0.579 62.747 62.100 0.113 0.000 1.134 224 T CB -0.057 68.995 68.868 0.306 0.000 0.884 224 T HN 0.179 nan 8.240 nan 0.000 0.479 225 N N 0.324 118.874 118.700 -0.250 0.000 2.701 225 N HA 0.273 4.993 4.740 -0.034 0.000 0.258 225 N C 0.463 175.758 175.510 -0.358 0.000 1.262 225 N CA -0.454 52.271 53.050 -0.541 0.000 0.780 225 N CB 1.150 38.770 38.487 -1.445 0.000 1.380 225 N HN 0.144 nan 8.380 nan 0.000 0.548 226 R N 0.122 120.482 120.500 -0.233 0.000 2.105 226 R HA -0.132 4.188 4.340 -0.034 0.000 0.239 226 R C 1.816 178.015 176.300 -0.168 0.000 1.135 226 R CA 2.132 58.133 56.100 -0.165 0.000 0.967 226 R CB 0.036 30.266 30.300 -0.118 0.000 0.861 226 R HN 0.605 nan 8.270 nan 0.000 0.442 227 S N 0.202 115.783 115.700 -0.198 0.000 2.414 227 S HA 0.025 4.474 4.470 -0.034 0.000 0.227 227 S C 2.186 176.689 174.600 -0.160 0.000 1.022 227 S CA 0.647 58.752 58.200 -0.159 0.000 0.958 227 S CB 0.095 63.206 63.200 -0.149 0.000 0.797 227 S HN 0.330 nan 8.310 nan 0.000 0.493 228 A N 1.994 124.670 122.820 -0.240 0.000 1.969 228 A HA 0.109 4.409 4.320 -0.034 0.000 0.218 228 A C 1.393 178.915 177.584 -0.103 0.000 1.169 228 A CA 0.963 52.897 52.037 -0.172 0.000 0.635 228 A CB -0.679 18.174 19.000 -0.246 0.000 0.810 228 A HN 0.588 nan 8.150 nan 0.000 0.445 229 R N -1.876 118.544 120.500 -0.133 0.000 3.525 229 R HA -0.136 4.183 4.340 -0.034 0.000 0.276 229 R C -0.939 175.262 176.300 -0.165 0.000 1.116 229 R CA 0.721 56.748 56.100 -0.121 0.000 0.745 229 R CB -1.963 28.290 30.300 -0.080 0.000 1.185 229 R HN 0.383 nan 8.270 nan 0.000 0.454 230 I N 2.226 122.688 120.570 -0.179 0.000 2.297 230 I HA 0.227 4.376 4.170 -0.034 0.000 0.291 230 I C -1.136 174.730 176.117 -0.419 0.000 1.033 230 I CA -2.668 58.435 61.300 -0.329 0.000 1.253 230 I CB 0.426 38.333 38.000 -0.155 0.000 1.396 230 I HN -0.078 nan 8.210 nan 0.000 0.476 231 P HA 0.140 nan 4.420 nan 0.000 0.277 231 P C -0.168 176.875 177.300 -0.429 0.000 1.276 231 P CA -0.372 62.442 63.100 -0.476 0.000 0.788 231 P CB 0.810 32.231 31.700 -0.465 0.000 1.114 232 c N -0.418 118.049 118.600 -0.221 0.000 2.656 232 c HA 0.297 4.847 4.570 -0.034 0.000 0.391 232 c C 0.882 174.950 174.090 -0.037 0.000 1.300 232 c CA -0.068 56.189 56.329 -0.121 0.000 2.302 232 c CB -1.397 41.113 42.510 0.001 0.000 2.655 232 c HN 0.354 nan 8.230 nan 0.000 0.656 233 F N 1.339 121.388 119.950 0.165 0.000 2.382 233 F HA 0.458 4.964 4.527 -0.035 0.000 0.331 233 F C 0.323 176.155 175.800 0.053 0.000 1.121 233 F CA -0.567 57.521 58.000 0.147 0.000 1.183 233 F CB 0.428 39.462 39.000 0.057 0.000 1.207 233 F HN 0.283 nan 8.300 nan 0.000 0.555 234 L N 2.937 124.320 121.223 0.267 0.000 2.264 234 L HA 0.742 5.061 4.340 -0.034 0.000 0.289 234 L C -0.405 176.495 176.870 0.051 0.000 1.044 234 L CA 0.044 54.956 54.840 0.119 0.000 0.807 234 L CB 0.060 42.179 42.059 0.101 0.000 1.192 234 L HN 0.690 nan 8.230 nan 0.000 0.425 235 A N 3.194 126.014 122.820 -0.000 0.000 2.524 235 A HA 0.661 4.961 4.320 -0.034 0.000 0.286 235 A C 0.860 178.447 177.584 0.005 0.000 1.203 235 A CA -0.133 51.881 52.037 -0.038 0.000 0.736 235 A CB 0.572 19.456 19.000 -0.193 0.000 1.322 235 A HN 0.785 nan 8.150 nan 0.000 0.424 236 G N -0.884 107.936 108.800 0.033 0.000 2.448 236 G HA2 0.107 4.046 3.960 -0.034 0.000 0.219 236 G HA3 0.107 4.046 3.960 -0.034 0.000 0.219 236 G C 0.264 175.215 174.900 0.086 0.000 1.127 236 G CA 1.563 46.700 45.100 0.060 0.000 0.766 236 G HN 0.844 nan 8.290 nan 0.000 0.552 237 D N -1.914 118.551 120.400 0.107 0.000 2.342 237 D HA 0.394 5.014 4.640 -0.034 0.000 0.243 237 D C 1.593 177.918 176.300 0.042 0.000 1.019 237 D CA -0.030 54.032 54.000 0.103 0.000 0.864 237 D CB 1.477 42.387 40.800 0.182 0.000 1.315 237 D HN -0.049 nan 8.370 nan 0.000 0.468 238 T N 0.436 115.019 114.554 0.049 0.000 3.113 238 T HA -0.024 4.306 4.350 -0.034 0.000 0.263 238 T C 1.189 175.921 174.700 0.053 0.000 1.143 238 T CA 0.622 62.745 62.100 0.037 0.000 1.090 238 T CB -0.114 68.774 68.868 0.034 0.000 0.922 238 T HN 0.390 nan 8.240 nan 0.000 0.521 239 R N 1.139 121.675 120.500 0.060 0.000 2.468 239 R HA 0.265 4.584 4.340 -0.034 0.000 0.280 239 R C 2.378 178.693 176.300 0.025 0.000 0.963 239 R CA 0.447 56.598 56.100 0.086 0.000 1.083 239 R CB 0.137 30.505 30.300 0.114 0.000 1.200 239 R HN 0.554 nan 8.270 nan 0.000 0.541 240 S N -0.267 115.363 115.700 -0.116 0.000 2.420 240 S HA -0.143 4.306 4.470 -0.034 0.000 0.237 240 S C 1.560 176.131 174.600 -0.048 0.000 1.023 240 S CA 1.486 59.488 58.200 -0.330 0.000 0.991 240 S CB -0.048 62.697 63.200 -0.759 0.000 0.792 240 S HN 0.134 nan 8.310 nan 0.000 0.488 241 S N 0.831 116.566 115.700 0.057 0.000 2.575 241 S HA 0.193 4.642 4.470 -0.034 0.000 0.215 241 S C 1.508 176.049 174.600 -0.098 0.000 0.966 241 S CA -0.048 58.224 58.200 0.120 0.000 0.911 241 S CB -0.095 63.236 63.200 0.218 0.000 0.780 241 S HN 0.514 nan 8.310 nan 0.000 0.514 242 E N 1.967 122.020 120.200 -0.246 0.000 2.130 242 E HA -0.162 4.168 4.350 -0.034 0.000 0.196 242 E C 0.651 177.048 176.600 -0.340 0.000 0.998 242 E CA 0.997 56.991 56.400 -0.677 0.000 0.806 242 E CB 0.044 29.545 29.700 -0.333 0.000 0.738 242 E HN 0.645 nan 8.360 nan 0.000 0.459 243 M N -3.385 116.163 119.600 -0.087 0.000 2.421 243 M HA 0.381 4.840 4.480 -0.034 0.000 0.287 243 M C -2.591 173.702 176.300 -0.012 0.000 1.183 243 M CA -1.870 53.423 55.300 -0.012 0.000 0.916 243 M CB 2.291 34.938 32.600 0.077 0.000 1.701 243 M HN -0.401 nan 8.290 nan 0.000 0.470 244 P HA -0.137 nan 4.420 nan 0.000 0.219 244 P C 0.440 177.734 177.300 -0.009 0.000 1.146 244 P CA 1.619 64.700 63.100 -0.032 0.000 0.808 244 P CB 0.148 31.790 31.700 -0.097 0.000 0.779 245 E N -0.855 119.347 120.200 0.005 0.000 2.106 245 E HA -0.140 4.190 4.350 -0.034 0.000 0.192 245 E C 1.820 178.450 176.600 0.050 0.000 0.984 245 E CA 0.687 57.106 56.400 0.031 0.000 0.806 245 E CB -1.059 28.673 29.700 0.054 0.000 0.750 245 E HN 0.156 nan 8.360 nan 0.000 0.458 246 L N 0.643 121.907 121.223 0.067 0.000 2.056 246 L HA -0.110 4.209 4.340 -0.034 0.000 0.207 246 L C 1.933 178.895 176.870 0.154 0.000 1.078 246 L CA 1.895 56.804 54.840 0.115 0.000 0.749 246 L CB -0.826 41.312 42.059 0.132 0.000 0.901 246 L HN 0.070 nan 8.230 nan 0.000 0.433 247 T N -0.887 113.720 114.554 0.088 0.000 2.759 247 T HA -0.160 4.169 4.350 -0.034 0.000 0.269 247 T C 1.954 176.640 174.700 -0.024 0.000 1.042 247 T CA 1.624 63.738 62.100 0.024 0.000 1.140 247 T CB -0.375 68.500 68.868 0.012 0.000 0.864 247 T HN 0.408 nan 8.240 nan 0.000 0.455 248 S N 0.971 116.663 115.700 -0.014 0.000 2.383 248 S HA -0.001 4.449 4.470 -0.034 0.000 0.227 248 S C 2.066 176.655 174.600 -0.019 0.000 1.026 248 S CA 0.836 59.015 58.200 -0.034 0.000 0.981 248 S CB -0.238 62.949 63.200 -0.021 0.000 0.818 248 S HN 0.306 nan 8.310 nan 0.000 0.472 249 M N 0.836 120.440 119.600 0.007 0.000 2.156 249 M HA -0.010 4.449 4.480 -0.034 0.000 0.264 249 M C 1.898 178.166 176.300 -0.053 0.000 1.067 249 M CA 1.430 56.717 55.300 -0.021 0.000 1.131 249 M CB -1.585 30.999 32.600 -0.026 0.000 1.368 249 M HN 0.368 nan 8.290 nan 0.000 0.416 250 H N -0.253 118.777 119.070 -0.066 0.000 2.353 250 H HA -0.072 4.463 4.556 -0.035 0.000 0.300 250 H C 1.891 177.142 175.328 -0.129 0.000 1.090 250 H CA 2.027 58.019 56.048 -0.093 0.000 1.327 250 H CB -0.102 29.602 29.762 -0.096 0.000 1.383 250 H HN 0.342 nan 8.280 nan 0.000 0.508 251 T N 1.511 116.048 114.554 -0.029 0.000 2.777 251 T HA -0.110 4.220 4.350 -0.034 0.000 0.266 251 T C 2.204 176.861 174.700 -0.071 0.000 1.040 251 T CA 0.742 62.779 62.100 -0.106 0.000 1.141 251 T CB -0.413 68.352 68.868 -0.172 0.000 0.868 251 T HN 0.076 nan 8.240 nan 0.000 0.444 252 L N 1.160 122.350 121.223 -0.055 0.000 1.989 252 L HA -0.030 4.290 4.340 -0.034 0.000 0.211 252 L C 2.143 178.988 176.870 -0.041 0.000 1.071 252 L CA 1.724 56.538 54.840 -0.044 0.000 0.749 252 L CB -0.655 41.382 42.059 -0.037 0.000 0.890 252 L HN 0.248 nan 8.230 nan 0.000 0.431 253 L N -1.326 119.865 121.223 -0.052 0.000 2.141 253 L HA -0.174 4.145 4.340 -0.034 0.000 0.209 253 L C 2.491 179.341 176.870 -0.033 0.000 1.094 253 L CA 1.033 55.844 54.840 -0.049 0.000 0.763 253 L CB -0.597 41.411 42.059 -0.084 0.000 0.908 253 L HN 0.386 nan 8.230 nan 0.000 0.437 254 L N -0.013 121.178 121.223 -0.053 0.000 2.046 254 L HA -0.215 4.104 4.340 -0.034 0.000 0.208 254 L C 2.839 179.725 176.870 0.025 0.000 1.077 254 L CA 1.590 56.407 54.840 -0.038 0.000 0.747 254 L CB -0.228 41.792 42.059 -0.065 0.000 0.896 254 L HN 0.088 nan 8.230 nan 0.000 0.432 255 R N -0.512 119.987 120.500 -0.002 0.000 2.081 255 R HA -0.202 4.118 4.340 -0.034 0.000 0.235 255 R C 2.268 178.578 176.300 0.016 0.000 1.131 255 R CA 1.469 57.572 56.100 0.005 0.000 0.960 255 R CB -0.412 29.877 30.300 -0.018 0.000 0.856 255 R HN 0.376 nan 8.270 nan 0.000 0.436 256 E N 0.286 120.491 120.200 0.007 0.000 2.085 256 E HA -0.242 4.087 4.350 -0.034 0.000 0.194 256 E C 1.727 178.335 176.600 0.015 0.000 0.994 256 E CA 1.750 58.146 56.400 -0.006 0.000 0.801 256 E CB -0.183 29.506 29.700 -0.018 0.000 0.743 256 E HN 0.443 nan 8.360 nan 0.000 0.453 257 H N -0.191 118.875 119.070 -0.007 0.000 2.290 257 H HA -0.073 4.462 4.556 -0.034 0.000 0.298 257 H C 1.684 177.031 175.328 0.031 0.000 1.087 257 H CA 2.319 58.389 56.048 0.036 0.000 1.291 257 H CB -0.158 29.657 29.762 0.089 0.000 1.369 257 H HN 0.137 nan 8.280 nan 0.000 0.492 258 N N 0.210 118.989 118.700 0.132 0.000 2.166 258 N HA -0.134 4.585 4.740 -0.034 0.000 0.186 258 N C 2.012 177.511 175.510 -0.019 0.000 1.019 258 N CA 1.054 54.152 53.050 0.081 0.000 0.856 258 N CB -0.368 38.184 38.487 0.108 0.000 0.993 258 N HN 0.404 nan 8.380 nan 0.000 0.426 259 R N 0.672 121.152 120.500 -0.033 0.000 2.081 259 R HA 0.010 4.330 4.340 -0.034 0.000 0.235 259 R C 2.048 178.289 176.300 -0.099 0.000 1.131 259 R CA 0.827 56.894 56.100 -0.056 0.000 0.960 259 R CB -0.238 30.029 30.300 -0.054 0.000 0.856 259 R HN 0.179 nan 8.270 nan 0.000 0.436 260 L N 0.145 121.282 121.223 -0.144 0.000 2.017 260 L HA -0.137 4.182 4.340 -0.034 0.000 0.208 260 L C 2.726 179.489 176.870 -0.178 0.000 1.073 260 L CA 1.384 56.106 54.840 -0.196 0.000 0.745 260 L CB -0.551 41.365 42.059 -0.239 0.000 0.894 260 L HN 0.300 nan 8.230 nan 0.000 0.432 261 A N -0.577 122.120 122.820 -0.205 0.000 1.940 261 A HA -0.210 4.089 4.320 -0.034 0.000 0.219 261 A C 2.352 179.917 177.584 -0.032 0.000 1.176 261 A CA 2.378 54.349 52.037 -0.111 0.000 0.631 261 A CB -0.910 18.020 19.000 -0.117 0.000 0.814 261 A HN 0.406 nan 8.150 nan 0.000 0.446 262 T N -0.322 114.207 114.554 -0.042 0.000 2.777 262 T HA -0.124 4.206 4.350 -0.034 0.000 0.266 262 T C 1.811 176.487 174.700 -0.040 0.000 1.040 262 T CA 1.542 63.628 62.100 -0.023 0.000 1.141 262 T CB -0.216 68.639 68.868 -0.022 0.000 0.868 262 T HN 0.620 nan 8.240 nan 0.000 0.444 263 E N 0.565 120.724 120.200 -0.069 0.000 2.072 263 E HA -0.029 4.300 4.350 -0.034 0.000 0.191 263 E C 2.220 178.764 176.600 -0.094 0.000 0.985 263 E CA 0.761 57.110 56.400 -0.085 0.000 0.801 263 E CB -0.213 29.418 29.700 -0.115 0.000 0.750 263 E HN 0.416 nan 8.360 nan 0.000 0.452 264 L N 0.809 121.981 121.223 -0.085 0.000 2.131 264 L HA -0.183 4.136 4.340 -0.034 0.000 0.210 264 L C 2.471 179.288 176.870 -0.089 0.000 1.092 264 L CA 0.840 55.634 54.840 -0.077 0.000 0.759 264 L CB -0.248 41.858 42.059 0.078 0.000 0.903 264 L HN 0.013 nan 8.230 nan 0.000 0.435 265 K N 0.188 120.579 120.400 -0.015 0.000 2.057 265 K HA -0.087 4.213 4.320 -0.034 0.000 0.206 265 K C 2.116 178.684 176.600 -0.053 0.000 1.050 265 K CA 1.668 57.957 56.287 0.003 0.000 0.935 265 K CB -0.210 32.312 32.500 0.036 0.000 0.715 265 K HN 0.057 nan 8.250 nan 0.000 0.439 266 S N 0.556 116.219 115.700 -0.062 0.000 2.383 266 S HA -0.083 4.366 4.470 -0.034 0.000 0.227 266 S C 1.629 176.169 174.600 -0.100 0.000 1.026 266 S CA 1.101 59.262 58.200 -0.066 0.000 0.981 266 S CB -0.326 62.841 63.200 -0.055 0.000 0.818 266 S HN 0.288 nan 8.310 nan 0.000 0.472 267 L N 1.687 122.826 121.223 -0.140 0.000 2.109 267 L HA 0.144 4.464 4.340 -0.034 0.000 0.207 267 L C -0.114 176.590 176.870 -0.277 0.000 1.086 267 L CA 1.427 56.160 54.840 -0.179 0.000 0.760 267 L CB -0.144 41.806 42.059 -0.181 0.000 0.910 267 L HN 0.133 nan 8.230 nan 0.000 0.437 268 N N -0.774 117.691 118.700 -0.392 0.000 2.790 268 N HA 0.231 4.950 4.740 -0.034 0.000 0.256 268 N C -2.156 173.189 175.510 -0.275 0.000 1.409 268 N CA -0.991 51.717 53.050 -0.570 0.000 0.799 268 N CB 1.248 38.786 38.487 -1.581 0.000 1.170 268 N HN 0.022 nan 8.380 nan 0.000 0.507 269 P HA -0.084 nan 4.420 nan 0.000 0.217 269 P C 1.260 178.585 177.300 0.041 0.000 1.148 269 P CA 1.077 64.161 63.100 -0.026 0.000 0.828 269 P CB 0.471 32.156 31.700 -0.025 0.000 0.783 270 R N -2.546 117.989 120.500 0.058 0.000 2.275 270 R HA -0.013 4.307 4.340 -0.034 0.000 0.199 270 R C 0.194 176.661 176.300 0.278 0.000 0.989 270 R CA 0.279 56.462 56.100 0.138 0.000 1.016 270 R CB -0.340 30.036 30.300 0.126 0.000 0.918 270 R HN 0.275 nan 8.270 nan 0.000 0.473 271 W N 3.576 124.894 121.300 0.030 0.000 2.322 271 W HA -0.029 4.610 4.660 -0.034 0.000 0.328 271 W C 0.761 177.300 176.519 0.034 0.000 1.395 271 W CA -1.022 56.344 57.345 0.035 0.000 1.267 271 W CB -0.163 29.323 29.460 0.043 0.000 1.259 271 W HN 0.161 nan 8.180 nan 0.000 0.560 272 D N 0.541 121.048 120.400 0.178 0.000 2.447 272 D HA 0.249 4.868 4.640 -0.034 0.000 0.265 272 D C 1.531 177.892 176.300 0.102 0.000 1.250 272 D CA -0.088 53.977 54.000 0.109 0.000 1.046 272 D CB -0.161 40.672 40.800 0.055 0.000 1.095 272 D HN 0.393 nan 8.370 nan 0.000 0.555 273 G N -0.702 108.145 108.800 0.079 0.000 2.446 273 G HA2 -0.353 3.587 3.960 -0.034 0.000 0.217 273 G HA3 -0.353 3.587 3.960 -0.034 0.000 0.217 273 G C 1.352 176.309 174.900 0.095 0.000 1.168 273 G CA 1.285 46.438 45.100 0.087 0.000 0.771 273 G HN 0.625 nan 8.290 nan 0.000 0.551 274 E N 0.420 120.647 120.200 0.045 0.000 2.077 274 E HA -0.132 4.198 4.350 -0.034 0.000 0.193 274 E C 2.465 179.091 176.600 0.042 0.000 0.989 274 E CA 1.236 57.661 56.400 0.042 0.000 0.800 274 E CB -0.234 29.459 29.700 -0.010 0.000 0.746 274 E HN 0.329 nan 8.360 nan 0.000 0.452 275 R N -0.076 120.389 120.500 -0.057 0.000 2.081 275 R HA 0.000 4.320 4.340 -0.034 0.000 0.235 275 R C 2.314 178.525 176.300 -0.149 0.000 1.131 275 R CA 1.463 57.419 56.100 -0.241 0.000 0.960 275 R CB -0.595 29.403 30.300 -0.502 0.000 0.856 275 R HN 0.305 nan 8.270 nan 0.000 0.436 276 L N -0.754 120.510 121.223 0.068 0.000 2.046 276 L HA -0.180 4.139 4.340 -0.034 0.000 0.208 276 L C 2.260 179.211 176.870 0.134 0.000 1.077 276 L CA 1.689 56.639 54.840 0.183 0.000 0.747 276 L CB -0.682 41.505 42.059 0.214 0.000 0.896 276 L HN 0.267 nan 8.230 nan 0.000 0.432 277 Y N 0.515 120.855 120.300 0.066 0.000 2.145 277 Y HA -0.292 4.237 4.550 -0.035 0.000 0.286 277 Y C 2.791 178.739 175.900 0.081 0.000 1.145 277 Y CA 1.586 59.778 58.100 0.154 0.000 1.148 277 Y CB -0.069 38.468 38.460 0.129 0.000 0.981 277 Y HN 0.139 nan 8.280 nan 0.000 0.507 278 Q N 0.389 120.185 119.800 -0.006 0.000 2.079 278 Q HA -0.168 4.151 4.340 -0.034 0.000 0.200 278 Q C 2.074 177.962 176.000 -0.185 0.000 0.974 278 Q CA 1.534 57.226 55.803 -0.185 0.000 0.840 278 Q CB -0.299 28.384 28.738 -0.092 0.000 0.898 278 Q HN 0.617 nan 8.270 nan 0.000 0.430 279 E N 0.529 120.672 120.200 -0.096 0.000 2.106 279 E HA -0.078 4.252 4.350 -0.034 0.000 0.192 279 E C 1.874 178.489 176.600 0.025 0.000 0.984 279 E CA 1.010 57.432 56.400 0.036 0.000 0.806 279 E CB -0.070 29.739 29.700 0.182 0.000 0.750 279 E HN 0.296 nan 8.360 nan 0.000 0.458 280 A N 1.535 124.299 122.820 -0.093 0.000 1.898 280 A HA -0.170 4.129 4.320 -0.034 0.000 0.216 280 A C 2.217 179.737 177.584 -0.107 0.000 1.181 280 A CA 1.556 53.471 52.037 -0.203 0.000 0.620 280 A CB -0.484 18.181 19.000 -0.559 0.000 0.819 280 A HN 0.147 nan 8.150 nan 0.000 0.442 281 R N 0.041 120.421 120.500 -0.200 0.000 2.091 281 R HA -0.195 4.124 4.340 -0.034 0.000 0.238 281 R C 2.189 178.344 176.300 -0.242 0.000 1.136 281 R CA 2.064 57.886 56.100 -0.462 0.000 0.959 281 R CB -0.278 29.311 30.300 -1.186 0.000 0.856 281 R HN 0.516 nan 8.270 nan 0.000 0.437 282 K N 0.311 120.628 120.400 -0.138 0.000 2.057 282 K HA -0.104 4.196 4.320 -0.034 0.000 0.207 282 K C 2.013 178.762 176.600 0.248 0.000 1.049 282 K CA 1.613 57.918 56.287 0.030 0.000 0.931 282 K CB -0.061 32.466 32.500 0.044 0.000 0.714 282 K HN 0.233 nan 8.250 nan 0.000 0.440 283 I N 0.341 121.033 120.570 0.202 0.000 2.202 283 I HA -0.246 3.904 4.170 -0.034 0.000 0.242 283 I C 2.124 178.261 176.117 0.035 0.000 1.091 283 I CA 0.745 62.121 61.300 0.127 0.000 1.368 283 I CB -0.123 37.834 38.000 -0.072 0.000 1.058 283 I HN -0.023 nan 8.210 nan 0.000 0.410 284 V N 1.133 121.082 119.914 0.058 0.000 2.332 284 V HA -0.244 3.855 4.120 -0.034 0.000 0.248 284 V C 2.602 178.753 176.094 0.095 0.000 1.055 284 V CA 2.255 64.611 62.300 0.094 0.000 1.038 284 V CB -1.458 30.510 31.823 0.242 0.000 0.651 284 V HN 0.589 nan 8.190 nan 0.000 0.450 285 G N -0.514 108.357 108.800 0.119 0.000 2.422 285 G HA2 -0.212 3.727 3.960 -0.034 0.000 0.218 285 G HA3 -0.212 3.727 3.960 -0.034 0.000 0.218 285 G C 1.748 176.683 174.900 0.059 0.000 1.146 285 G CA 1.049 46.216 45.100 0.111 0.000 0.769 285 G HN 0.620 nan 8.290 nan 0.000 0.547 286 A N 0.540 123.387 122.820 0.045 0.000 1.930 286 A HA 0.086 4.385 4.320 -0.034 0.000 0.217 286 A C 2.457 179.856 177.584 -0.308 0.000 1.175 286 A CA 1.667 53.630 52.037 -0.122 0.000 0.627 286 A CB -0.326 18.616 19.000 -0.097 0.000 0.815 286 A HN 0.387 nan 8.150 nan 0.000 0.443 287 M N -0.710 118.774 119.600 -0.193 0.000 2.117 287 M HA -0.137 4.322 4.480 -0.034 0.000 0.262 287 M C 2.082 178.319 176.300 -0.105 0.000 1.065 287 M CA 1.427 56.616 55.300 -0.185 0.000 1.114 287 M CB -0.484 32.046 32.600 -0.117 0.000 1.361 287 M HN 0.244 nan 8.290 nan 0.000 0.408 288 V N 0.348 120.246 119.914 -0.027 0.000 2.343 288 V HA -0.276 3.823 4.120 -0.034 0.000 0.247 288 V C 2.245 178.399 176.094 0.100 0.000 1.051 288 V CA 1.784 64.112 62.300 0.046 0.000 1.036 288 V CB -0.837 31.036 31.823 0.083 0.000 0.654 288 V HN 0.526 nan 8.190 nan 0.000 0.451 289 Q N -0.542 119.295 119.800 0.062 0.000 2.084 289 Q HA -0.155 4.164 4.340 -0.034 0.000 0.202 289 Q C 2.280 178.370 176.000 0.149 0.000 0.978 289 Q CA 1.800 57.697 55.803 0.157 0.000 0.844 289 Q CB -0.219 28.419 28.738 -0.166 0.000 0.898 289 Q HN 0.578 nan 8.270 nan 0.000 0.426 290 I N 0.420 120.877 120.570 -0.188 0.000 2.163 290 I HA -0.280 3.869 4.170 -0.034 0.000 0.240 290 I C 2.195 178.350 176.117 0.063 0.000 1.081 290 I CA 1.096 62.295 61.300 -0.168 0.000 1.353 290 I CB -0.205 37.489 38.000 -0.510 0.000 1.054 290 I HN 0.177 nan 8.210 nan 0.000 0.407 291 I N 0.255 120.856 120.570 0.053 0.000 2.208 291 I HA -0.307 3.842 4.170 -0.034 0.000 0.245 291 I C 2.509 178.797 176.117 0.284 0.000 1.097 291 I CA 1.569 62.968 61.300 0.166 0.000 1.363 291 I CB -0.588 37.499 38.000 0.145 0.000 1.051 291 I HN 0.272 nan 8.210 nan 0.000 0.413 292 T N -0.394 114.303 114.554 0.238 0.000 2.701 292 T HA -0.184 4.145 4.350 -0.034 0.000 0.263 292 T C 1.709 176.491 174.700 0.136 0.000 1.040 292 T CA 1.643 63.847 62.100 0.173 0.000 1.147 292 T CB -0.345 68.614 68.868 0.151 0.000 0.865 292 T HN 0.290 nan 8.240 nan 0.000 0.426 293 Y N 0.366 120.802 120.300 0.227 0.000 2.397 293 Y HA 0.215 4.745 4.550 -0.034 0.000 0.292 293 Y C 2.713 178.740 175.900 0.211 0.000 1.115 293 Y CA 0.437 58.681 58.100 0.239 0.000 1.208 293 Y CB 0.060 38.772 38.460 0.420 0.000 1.046 293 Y HN -0.036 nan 8.280 nan 0.000 0.552 294 R N 0.151 120.859 120.500 0.347 0.000 2.080 294 R HA -0.096 4.224 4.340 -0.034 0.000 0.222 294 R C 0.768 177.191 176.300 0.205 0.000 1.107 294 R CA 1.781 58.030 56.100 0.249 0.000 0.980 294 R CB 0.111 30.527 30.300 0.194 0.000 0.879 294 R HN 0.257 nan 8.270 nan 0.000 0.439 295 D N -1.370 119.182 120.400 0.255 0.000 2.525 295 D HA -0.059 4.561 4.640 -0.034 0.000 0.248 295 D C 1.277 177.823 176.300 0.410 0.000 1.000 295 D CA 0.553 54.750 54.000 0.328 0.000 0.923 295 D CB -0.218 40.805 40.800 0.371 0.000 1.101 295 D HN 0.153 nan 8.370 nan 0.000 0.493 296 Y N 1.799 122.195 120.300 0.159 0.000 2.205 296 Y HA 0.095 4.624 4.550 -0.035 0.000 0.292 296 Y C 2.184 177.976 175.900 -0.180 0.000 1.119 296 Y CA 1.012 58.979 58.100 -0.221 0.000 1.117 296 Y CB -0.403 37.793 38.460 -0.439 0.000 1.037 296 Y HN -0.226 nan 8.280 nan 0.000 0.510 297 L N 0.478 121.573 121.223 -0.212 0.000 2.079 297 L HA -0.167 4.152 4.340 -0.034 0.000 0.210 297 L C -0.658 176.076 176.870 -0.226 0.000 1.081 297 L CA 1.332 55.972 54.840 -0.334 0.000 0.752 297 L CB -1.747 40.087 42.059 -0.375 0.000 0.896 297 L HN 0.242 nan 8.230 nan 0.000 0.433 298 P HA -0.164 nan 4.420 nan 0.000 0.218 298 P C 1.552 178.799 177.300 -0.088 0.000 1.148 298 P CA 1.142 64.215 63.100 -0.046 0.000 0.822 298 P CB 0.109 31.822 31.700 0.021 0.000 0.784 299 L N -2.031 119.107 121.223 -0.141 0.000 2.418 299 L HA -0.029 4.291 4.340 -0.034 0.000 0.218 299 L C 2.135 178.867 176.870 -0.230 0.000 1.125 299 L CA 1.140 55.894 54.840 -0.143 0.000 0.835 299 L CB -1.022 40.982 42.059 -0.092 0.000 0.953 299 L HN -0.142 nan 8.230 nan 0.000 0.454 300 V N -1.123 118.574 119.914 -0.362 0.000 2.331 300 V HA -0.137 3.963 4.120 -0.034 0.000 0.242 300 V C 2.118 178.053 176.094 -0.264 0.000 1.034 300 V CA 1.247 63.319 62.300 -0.380 0.000 1.027 300 V CB -0.220 31.301 31.823 -0.503 0.000 0.667 300 V HN 0.267 nan 8.190 nan 0.000 0.457 301 L N -0.121 120.988 121.223 -0.189 0.000 2.270 301 L HA 0.398 4.717 4.340 -0.034 0.000 0.210 301 L C 1.183 178.023 176.870 -0.050 0.000 1.104 301 L CA 0.860 55.642 54.840 -0.097 0.000 0.804 301 L CB -0.645 41.401 42.059 -0.022 0.000 0.937 301 L HN 0.560 nan 8.230 nan 0.000 0.450 302 G N -0.099 108.668 108.800 -0.054 0.000 2.712 302 G HA2 -0.159 3.780 3.960 -0.034 0.000 0.686 302 G HA3 -0.159 3.780 3.960 -0.034 0.000 0.686 302 G C -2.155 172.745 174.900 0.001 0.000 1.321 302 G CA -0.361 44.724 45.100 -0.024 0.000 0.813 302 G HN -0.021 nan 8.290 nan 0.000 0.599 303 P HA -0.120 nan 4.420 nan 0.000 0.215 303 P C 1.781 179.090 177.300 0.016 0.000 1.153 303 P CA 2.347 65.455 63.100 0.015 0.000 0.853 303 P CB -0.071 31.636 31.700 0.012 0.000 0.788 304 T N 0.321 114.881 114.554 0.011 0.000 2.737 304 T HA -0.054 4.276 4.350 -0.034 0.000 0.265 304 T C 2.115 176.818 174.700 0.004 0.000 1.038 304 T CA 1.811 63.912 62.100 0.002 0.000 1.144 304 T CB -0.834 68.035 68.868 0.002 0.000 0.866 304 T HN 0.095 nan 8.240 nan 0.000 0.434 305 A N 0.942 123.794 122.820 0.053 0.000 1.968 305 A HA 0.024 4.323 4.320 -0.034 0.000 0.217 305 A C 2.212 179.897 177.584 0.167 0.000 1.169 305 A CA 1.466 53.594 52.037 0.152 0.000 0.638 305 A CB -0.613 18.532 19.000 0.242 0.000 0.812 305 A HN 0.397 nan 8.150 nan 0.000 0.446 306 M N 0.079 119.738 119.600 0.098 0.000 2.080 306 M HA -0.133 4.327 4.480 -0.034 0.000 0.260 306 M C 2.061 178.404 176.300 0.072 0.000 1.068 306 M CA 1.717 57.074 55.300 0.095 0.000 1.109 306 M CB -0.406 32.231 32.600 0.061 0.000 1.342 306 M HN 0.382 nan 8.290 nan 0.000 0.405 307 R N -0.632 119.884 120.500 0.025 0.000 2.092 307 R HA -0.146 4.174 4.340 -0.034 0.000 0.231 307 R C 2.371 178.635 176.300 -0.059 0.000 1.119 307 R CA 1.552 57.651 56.100 -0.002 0.000 0.970 307 R CB -0.415 29.878 30.300 -0.012 0.000 0.864 307 R HN 0.451 nan 8.270 nan 0.000 0.440 308 K N 0.005 120.314 120.400 -0.152 0.000 2.007 308 K HA -0.138 4.161 4.320 -0.034 0.000 0.206 308 K C 1.393 177.751 176.600 -0.402 0.000 1.047 308 K CA 1.392 57.467 56.287 -0.353 0.000 0.937 308 K CB 0.028 32.165 32.500 -0.604 0.000 0.718 308 K HN 0.105 nan 8.250 nan 0.000 0.438 309 Y N 0.021 120.344 120.300 0.039 0.000 2.490 309 Y HA 0.189 4.719 4.550 -0.033 0.000 0.285 309 Y C 0.670 176.616 175.900 0.076 0.000 1.117 309 Y CA 0.339 58.473 58.100 0.056 0.000 1.262 309 Y CB 0.529 39.032 38.460 0.071 0.000 1.043 309 Y HN -0.069 nan 8.280 nan 0.000 0.553 310 L N 2.564 123.897 121.223 0.184 0.000 2.732 310 L HA 0.323 4.642 4.340 -0.034 0.000 0.246 310 L C -2.440 174.502 176.870 0.120 0.000 1.407 310 L CA -1.662 53.283 54.840 0.175 0.000 0.861 310 L CB 0.672 42.865 42.059 0.223 0.000 1.161 310 L HN -0.125 nan 8.230 nan 0.000 0.510 311 P HA 0.052 nan 4.420 nan 0.000 0.271 311 P C -0.014 177.332 177.300 0.075 0.000 1.233 311 P CA -0.125 63.005 63.100 0.050 0.000 0.789 311 P CB 0.453 32.162 31.700 0.014 0.000 0.951 312 T N 1.348 115.944 114.554 0.070 0.000 2.891 312 T HA -0.129 4.200 4.350 -0.034 0.000 0.296 312 T C 0.202 174.961 174.700 0.099 0.000 1.025 312 T CA 0.578 62.737 62.100 0.097 0.000 1.149 312 T CB -0.580 68.330 68.868 0.069 0.000 1.007 312 T HN 0.255 nan 8.240 nan 0.000 0.528 313 Y N 3.885 124.182 120.300 -0.004 0.000 2.620 313 Y HA 0.078 4.607 4.550 -0.035 0.000 0.330 313 Y C 1.261 177.139 175.900 -0.036 0.000 1.186 313 Y CA -0.203 57.865 58.100 -0.053 0.000 1.467 313 Y CB 0.447 38.870 38.460 -0.061 0.000 1.262 313 Y HN 0.489 nan 8.280 nan 0.000 0.550 314 R N 2.470 122.620 120.500 -0.584 0.000 2.225 314 R HA 0.229 4.548 4.340 -0.034 0.000 0.194 314 R C -0.421 175.491 176.300 -0.646 0.000 0.949 314 R CA 0.943 56.770 56.100 -0.455 0.000 1.088 314 R CB -0.287 29.856 30.300 -0.262 0.000 1.106 314 R HN 0.721 nan 8.270 nan 0.000 0.566 315 S N -1.340 113.783 115.700 -0.961 0.000 2.683 315 S HA 0.132 4.581 4.470 -0.034 0.000 0.278 315 S C -1.322 173.073 174.600 -0.341 0.000 1.059 315 S CA -1.063 56.787 58.200 -0.584 0.000 0.847 315 S CB 0.558 63.603 63.200 -0.258 0.000 1.078 315 S HN 0.155 nan 8.310 nan 0.000 0.456 316 Y N 2.748 122.985 120.300 -0.104 0.000 2.620 316 Y HA 0.499 5.028 4.550 -0.035 0.000 0.330 316 Y C 0.029 175.900 175.900 -0.049 0.000 1.186 316 Y CA 0.091 58.199 58.100 0.012 0.000 1.467 316 Y CB 0.505 38.989 38.460 0.040 0.000 1.262 316 Y HN 0.847 nan 8.280 nan 0.000 0.550 317 N N 5.457 123.790 118.700 -0.611 0.000 2.479 317 N HA 0.073 4.793 4.740 -0.034 0.000 0.261 317 N C -0.105 174.910 175.510 -0.825 0.000 0.979 317 N CA -0.469 52.229 53.050 -0.587 0.000 0.930 317 N CB 0.705 39.025 38.487 -0.279 0.000 1.172 317 N HN 0.866 nan 8.380 nan 0.000 0.499 318 D N 1.507 121.397 120.400 -0.850 0.000 2.378 318 D HA -0.010 4.610 4.640 -0.034 0.000 0.227 318 D C -0.119 176.073 176.300 -0.179 0.000 1.012 318 D CA 0.370 54.064 54.000 -0.510 0.000 0.905 318 D CB 0.223 40.893 40.800 -0.216 0.000 0.895 318 D HN 0.216 nan 8.370 nan 0.000 0.532 319 S N -0.459 115.137 115.700 -0.174 0.000 2.540 319 S HA 0.150 4.599 4.470 -0.034 0.000 0.218 319 S C 0.488 175.058 174.600 -0.051 0.000 0.977 319 S CA -0.496 57.656 58.200 -0.080 0.000 0.918 319 S CB 0.896 64.051 63.200 -0.074 0.000 0.806 319 S HN 0.113 nan 8.310 nan 0.000 0.496 320 V N 3.441 123.317 119.914 -0.063 0.000 2.408 320 V HA 0.191 4.291 4.120 -0.034 0.000 0.267 320 V C 0.045 176.162 176.094 0.039 0.000 1.047 320 V CA -0.858 61.435 62.300 -0.011 0.000 0.937 320 V CB 0.893 32.707 31.823 -0.015 0.000 0.999 320 V HN 0.210 nan 8.190 nan 0.000 0.472 321 D N 8.578 129.000 120.400 0.037 0.000 2.382 321 D HA 0.117 4.736 4.640 -0.034 0.000 0.259 321 D C -1.294 175.026 176.300 0.033 0.000 1.224 321 D CA -1.653 52.373 54.000 0.044 0.000 0.894 321 D CB 1.664 42.483 40.800 0.031 0.000 1.127 321 D HN 0.321 nan 8.370 nan 0.000 0.487 322 P HA 0.076 nan 4.420 nan 0.000 0.257 322 P C 0.129 177.321 177.300 -0.180 0.000 1.281 322 P CA -0.146 62.948 63.100 -0.010 0.000 0.826 322 P CB 0.431 32.235 31.700 0.174 0.000 1.237 323 R N 0.427 120.850 120.500 -0.129 0.000 2.643 323 R HA 0.203 4.523 4.340 -0.034 0.000 0.270 323 R C 0.653 176.842 176.300 -0.185 0.000 1.061 323 R CA -0.533 55.474 56.100 -0.156 0.000 1.107 323 R CB 0.389 30.644 30.300 -0.074 0.000 0.999 323 R HN 0.037 nan 8.270 nan 0.000 0.460 324 I N 2.333 122.785 120.570 -0.196 0.000 2.556 324 I HA 0.034 4.183 4.170 -0.034 0.000 0.284 324 I C 0.863 176.927 176.117 -0.088 0.000 1.114 324 I CA 0.031 61.207 61.300 -0.208 0.000 1.418 324 I CB 0.479 38.394 38.000 -0.143 0.000 1.394 324 I HN 0.660 nan 8.210 nan 0.000 0.552 325 A N 6.026 128.801 122.820 -0.075 0.000 2.388 325 A HA 0.149 4.448 4.320 -0.034 0.000 0.257 325 A C 1.392 179.018 177.584 0.070 0.000 1.095 325 A CA -0.380 51.660 52.037 0.006 0.000 0.791 325 A CB 0.155 19.154 19.000 -0.002 0.000 1.029 325 A HN 0.811 nan 8.150 nan 0.000 0.489 326 N N 1.469 120.218 118.700 0.082 0.000 2.037 326 N HA -0.177 4.543 4.740 -0.034 0.000 0.196 326 N C 1.722 177.298 175.510 0.110 0.000 1.034 326 N CA 1.981 55.113 53.050 0.136 0.000 0.861 326 N CB -0.247 38.331 38.487 0.152 0.000 1.039 326 N HN 0.518 nan 8.380 nan 0.000 0.427 327 V N 0.724 120.632 119.914 -0.010 0.000 2.469 327 V HA -0.220 3.879 4.120 -0.034 0.000 0.251 327 V C 2.122 178.127 176.094 -0.148 0.000 1.064 327 V CA 1.763 63.923 62.300 -0.234 0.000 1.066 327 V CB -0.771 30.520 31.823 -0.885 0.000 0.667 327 V HN 0.333 nan 8.190 nan 0.000 0.461 328 F N 1.824 121.670 119.950 -0.174 0.000 2.126 328 F HA -0.213 4.294 4.527 -0.033 0.000 0.299 328 F C 2.676 178.477 175.800 0.002 0.000 1.096 328 F CA 2.390 60.329 58.000 -0.100 0.000 1.255 328 F CB -0.753 38.164 39.000 -0.140 0.000 0.997 328 F HN 0.407 nan 8.300 nan 0.000 0.479 329 T N -2.071 112.544 114.554 0.102 0.000 2.822 329 T HA -0.260 4.070 4.350 -0.034 0.000 0.270 329 T C 1.931 176.601 174.700 -0.051 0.000 1.064 329 T CA 1.790 63.919 62.100 0.048 0.000 1.131 329 T CB -0.695 68.250 68.868 0.128 0.000 0.858 329 T HN 0.482 nan 8.240 nan 0.000 0.483 330 N N 0.642 119.302 118.700 -0.067 0.000 2.439 330 N HA 0.193 4.913 4.740 -0.034 0.000 0.176 330 N C 2.236 177.751 175.510 0.008 0.000 1.029 330 N CA 0.798 53.824 53.050 -0.041 0.000 0.886 330 N CB -0.040 38.429 38.487 -0.030 0.000 1.057 330 N HN 0.502 nan 8.380 nan 0.000 0.437 331 A N 0.406 123.172 122.820 -0.090 0.000 1.930 331 A HA -0.091 4.208 4.320 -0.034 0.000 0.217 331 A C 1.703 179.277 177.584 -0.016 0.000 1.175 331 A CA 0.727 52.722 52.037 -0.069 0.000 0.627 331 A CB -0.809 18.100 19.000 -0.150 0.000 0.815 331 A HN 0.360 nan 8.150 nan 0.000 0.443 332 F N 0.824 120.523 119.950 -0.418 0.000 2.699 332 F HA 0.041 4.547 4.527 -0.035 0.000 0.298 332 F C 1.900 177.603 175.800 -0.162 0.000 1.154 332 F CA 0.432 58.231 58.000 -0.335 0.000 1.457 332 F CB -0.162 38.279 39.000 -0.933 0.000 1.106 332 F HN 0.145 nan 8.300 nan 0.000 0.585 333 R N -0.584 119.814 120.500 -0.170 0.000 2.369 333 R HA -0.169 4.150 4.340 -0.034 0.000 0.200 333 R C 1.770 177.930 176.300 -0.232 0.000 1.046 333 R CA 0.792 56.645 56.100 -0.412 0.000 1.057 333 R CB -0.865 29.250 30.300 -0.308 0.000 0.888 333 R HN 0.594 nan 8.270 nan 0.000 0.474 334 Y N -1.017 119.190 120.300 -0.154 0.000 2.298 334 Y HA -0.091 4.438 4.550 -0.036 0.000 0.287 334 Y C 2.003 177.821 175.900 -0.136 0.000 1.164 334 Y CA 1.084 59.091 58.100 -0.154 0.000 1.229 334 Y CB -0.845 37.479 38.460 -0.227 0.000 0.977 334 Y HN -0.069 nan 8.280 nan 0.000 0.538 335 G N -0.330 107.625 108.800 -1.409 0.000 2.498 335 G HA2 -0.247 3.693 3.960 -0.034 0.000 0.219 335 G HA3 -0.247 3.693 3.960 -0.034 0.000 0.219 335 G C 1.054 175.746 174.900 -0.348 0.000 1.119 335 G CA 0.918 45.366 45.100 -1.087 0.000 0.766 335 G HN 0.732 nan 8.290 nan 0.000 0.552 336 H N 0.117 119.095 119.070 -0.153 0.000 2.456 336 H HA -0.076 4.459 4.556 -0.036 0.000 0.296 336 H C 2.789 178.145 175.328 0.046 0.000 1.079 336 H CA 1.199 57.238 56.048 -0.016 0.000 1.322 336 H CB 0.189 29.978 29.762 0.044 0.000 1.388 336 H HN 0.489 nan 8.280 nan 0.000 0.538 337 T N -1.097 113.558 114.554 0.169 0.000 3.118 337 T HA 0.005 4.335 4.350 -0.034 0.000 0.260 337 T C 1.581 176.319 174.700 0.062 0.000 1.139 337 T CA 0.392 62.565 62.100 0.121 0.000 1.085 337 T CB -0.151 68.763 68.868 0.076 0.000 0.934 337 T HN 0.287 nan 8.240 nan 0.000 0.518 338 L N -0.148 121.087 121.223 0.020 0.000 2.554 338 L HA 0.451 4.770 4.340 -0.034 0.000 0.225 338 L C 0.828 177.734 176.870 0.059 0.000 1.104 338 L CA -0.183 54.672 54.840 0.025 0.000 0.866 338 L CB -0.100 41.945 42.059 -0.024 0.000 1.047 338 L HN 0.243 nan 8.230 nan 0.000 0.468 339 I N 1.206 121.818 120.570 0.069 0.000 2.598 339 I HA -0.027 4.123 4.170 -0.034 0.000 0.284 339 I C 0.480 176.654 176.117 0.095 0.000 1.140 339 I CA 0.195 61.547 61.300 0.086 0.000 1.420 339 I CB 0.422 38.470 38.000 0.080 0.000 1.387 339 I HN 0.188 nan 8.210 nan 0.000 0.553 340 Q N 8.725 128.607 119.800 0.138 0.000 2.299 340 Q HA 0.208 4.527 4.340 -0.034 0.000 0.246 340 Q C -1.522 174.521 176.000 0.071 0.000 0.935 340 Q CA -1.560 54.355 55.803 0.187 0.000 0.887 340 Q CB 1.162 30.142 28.738 0.404 0.000 1.223 340 Q HN 0.423 nan 8.270 nan 0.000 0.439 341 P HA -0.020 nan 4.420 nan 0.000 0.239 341 P C -0.526 176.336 177.300 -0.730 0.000 1.184 341 P CA 0.904 63.768 63.100 -0.393 0.000 0.760 341 P CB 0.221 31.615 31.700 -0.509 0.000 0.884 342 F N -0.961 118.877 119.950 -0.186 0.000 2.603 342 F HA 0.482 4.989 4.527 -0.032 0.000 0.317 342 F C 0.550 176.047 175.800 -0.506 0.000 1.066 342 F CA -1.498 56.218 58.000 -0.472 0.000 0.941 342 F CB 1.613 40.070 39.000 -0.905 0.000 1.291 342 F HN -0.362 nan 8.300 nan 0.000 0.472 343 M N 3.023 122.479 119.600 -0.241 0.000 2.113 343 M HA 0.494 4.954 4.480 -0.034 0.000 0.352 343 M C -1.860 174.281 176.300 -0.264 0.000 1.170 343 M CA -0.280 54.923 55.300 -0.161 0.000 1.053 343 M CB 0.389 32.912 32.600 -0.128 0.000 1.601 343 M HN 0.494 nan 8.290 nan 0.000 0.459 344 F N 4.462 124.429 119.950 0.028 0.000 2.408 344 F HA 0.526 5.032 4.527 -0.035 0.000 0.344 344 F C 0.117 175.892 175.800 -0.043 0.000 1.112 344 F CA -0.451 57.544 58.000 -0.009 0.000 1.096 344 F CB 1.056 40.062 39.000 0.009 0.000 1.129 344 F HN 0.477 nan 8.300 nan 0.000 0.486 345 R N 4.186 124.733 120.500 0.077 0.000 2.480 345 R HA 0.683 5.003 4.340 -0.034 0.000 0.306 345 R C -1.375 174.897 176.300 -0.046 0.000 0.958 345 R CA -0.768 55.326 56.100 -0.011 0.000 0.861 345 R CB 1.931 32.196 30.300 -0.058 0.000 1.171 345 R HN 0.614 nan 8.270 nan 0.000 0.445 346 L N 2.413 123.566 121.223 -0.118 0.000 2.342 346 L HA 0.424 4.744 4.340 -0.034 0.000 0.271 346 L C 0.028 176.740 176.870 -0.263 0.000 1.008 346 L CA -1.095 53.627 54.840 -0.197 0.000 0.818 346 L CB 1.780 43.667 42.059 -0.285 0.000 1.296 346 L HN 0.664 nan 8.230 nan 0.000 0.427 347 D N 0.221 120.482 120.400 -0.231 0.000 2.478 347 D HA 0.071 4.690 4.640 -0.034 0.000 0.274 347 D C 0.665 176.803 176.300 -0.272 0.000 1.234 347 D CA -0.458 53.419 54.000 -0.205 0.000 1.069 347 D CB 0.267 40.990 40.800 -0.128 0.000 1.113 347 D HN 0.465 nan 8.370 nan 0.000 0.571 348 N N -0.388 118.206 118.700 -0.177 0.000 2.111 348 N HA -0.254 4.465 4.740 -0.034 0.000 0.197 348 N C 1.196 176.628 175.510 -0.130 0.000 1.011 348 N CA 1.488 54.455 53.050 -0.138 0.000 0.880 348 N CB -0.247 38.200 38.487 -0.068 0.000 1.031 348 N HN 0.536 nan 8.380 nan 0.000 0.444 349 R N -0.727 119.693 120.500 -0.133 0.000 2.609 349 R HA 0.112 4.432 4.340 -0.034 0.000 0.326 349 R C -0.528 175.597 176.300 -0.292 0.000 1.090 349 R CA -0.430 55.602 56.100 -0.114 0.000 1.072 349 R CB -0.488 29.796 30.300 -0.026 0.000 1.330 349 R HN 0.080 nan 8.270 nan 0.000 0.572 350 Y N 0.348 120.309 120.300 -0.566 0.000 3.825 350 Y HA -0.280 4.249 4.550 -0.035 0.000 0.221 350 Y C -0.276 175.393 175.900 -0.385 0.000 1.195 350 Y CA 0.871 58.582 58.100 -0.647 0.000 1.699 350 Y CB -1.507 36.145 38.460 -1.347 0.000 1.531 350 Y HN 0.430 nan 8.280 nan 0.000 0.640 351 Q N -0.160 119.548 119.800 -0.154 0.000 2.257 351 Q HA 0.437 4.757 4.340 -0.034 0.000 0.262 351 Q C -2.255 173.697 176.000 -0.079 0.000 0.997 351 Q CA -2.268 53.487 55.803 -0.080 0.000 0.873 351 Q CB 1.142 29.848 28.738 -0.053 0.000 1.312 351 Q HN -0.065 nan 8.270 nan 0.000 0.450 352 P HA -0.054 nan 4.420 nan 0.000 0.260 352 P C -0.465 176.803 177.300 -0.054 0.000 1.172 352 P CA 0.683 63.759 63.100 -0.039 0.000 0.760 352 P CB 0.243 31.928 31.700 -0.025 0.000 0.773 353 M N 4.109 123.671 119.600 -0.062 0.000 2.151 353 M HA 0.091 4.550 4.480 -0.034 0.000 0.349 353 M C 0.252 176.522 176.300 -0.050 0.000 1.284 353 M CA -0.406 54.856 55.300 -0.064 0.000 1.173 353 M CB 0.189 32.741 32.600 -0.080 0.000 1.469 353 M HN 0.244 nan 8.290 nan 0.000 0.439 354 E N 5.330 125.506 120.200 -0.040 0.000 2.408 354 E HA 0.099 4.428 4.350 -0.034 0.000 0.259 354 E C -1.569 175.017 176.600 -0.024 0.000 1.110 354 E CA -1.028 55.354 56.400 -0.031 0.000 0.929 354 E CB 0.121 29.807 29.700 -0.024 0.000 0.971 354 E HN 0.567 nan 8.360 nan 0.000 0.438 355 P HA 0.049 nan 4.420 nan 0.000 0.239 355 P C -0.361 176.926 177.300 -0.022 0.000 1.188 355 P CA 0.392 63.483 63.100 -0.014 0.000 0.794 355 P CB 0.562 32.261 31.700 -0.002 0.000 0.937 356 N N 2.068 120.753 118.700 -0.026 0.000 3.194 356 N HA 0.145 4.864 4.740 -0.034 0.000 0.271 356 N C -1.769 173.701 175.510 -0.067 0.000 1.308 356 N CA -1.355 51.671 53.050 -0.039 0.000 1.042 356 N CB 0.761 39.234 38.487 -0.024 0.000 1.310 356 N HN 0.306 nan 8.380 nan 0.000 0.502 357 P HA -0.037 nan 4.420 nan 0.000 0.233 357 P C 0.099 177.327 177.300 -0.120 0.000 1.167 357 P CA 0.605 63.661 63.100 -0.073 0.000 0.770 357 P CB 0.816 32.485 31.700 -0.053 0.000 0.837 358 R N 0.250 120.631 120.500 -0.197 0.000 2.629 358 R HA 0.348 4.668 4.340 -0.034 0.000 0.275 358 R C -1.191 174.987 176.300 -0.203 0.000 1.719 358 R CA -0.354 55.511 56.100 -0.392 0.000 1.472 358 R CB 1.074 31.001 30.300 -0.622 0.000 1.237 358 R HN -0.176 nan 8.270 nan 0.000 0.589 359 V N 4.255 124.099 119.914 -0.116 0.000 2.461 359 V HA 0.257 4.357 4.120 -0.034 0.000 0.275 359 V C -1.984 174.137 176.094 0.045 0.000 1.047 359 V CA -1.998 60.289 62.300 -0.022 0.000 0.955 359 V CB 1.191 32.960 31.823 -0.090 0.000 0.988 359 V HN 0.507 nan 8.190 nan 0.000 0.471 360 P HA 0.018 nan 4.420 nan 0.000 0.264 360 P C 0.736 177.872 177.300 -0.273 0.000 1.183 360 P CA -0.066 62.938 63.100 -0.160 0.000 0.763 360 P CB 0.582 32.220 31.700 -0.103 0.000 0.807 361 L N 3.928 124.914 121.223 -0.396 0.000 2.127 361 L HA -0.222 4.097 4.340 -0.034 0.000 0.211 361 L C 2.041 178.357 176.870 -0.923 0.000 1.089 361 L CA 2.187 56.677 54.840 -0.583 0.000 0.757 361 L CB -1.105 40.689 42.059 -0.443 0.000 0.899 361 L HN 0.383 nan 8.230 nan 0.000 0.434 362 S N -1.831 113.610 115.700 -0.432 0.000 2.547 362 S HA -0.114 4.336 4.470 -0.034 0.000 0.235 362 S C 1.804 176.359 174.600 -0.075 0.000 0.980 362 S CA 0.574 58.697 58.200 -0.129 0.000 0.941 362 S CB -0.319 62.917 63.200 0.061 0.000 0.763 362 S HN 0.426 nan 8.310 nan 0.000 0.532 363 R N 0.323 120.721 120.500 -0.169 0.000 2.508 363 R HA 0.292 4.611 4.340 -0.034 0.000 0.300 363 R C 1.320 177.580 176.300 -0.066 0.000 0.970 363 R CA 0.450 56.531 56.100 -0.033 0.000 1.102 363 R CB 1.006 31.319 30.300 0.021 0.000 1.246 363 R HN 0.472 nan 8.270 nan 0.000 0.539 364 V N -2.965 116.783 119.914 -0.278 0.000 3.645 364 V HA 0.381 4.480 4.120 -0.034 0.000 0.275 364 V C 0.377 176.371 176.094 -0.166 0.000 1.356 364 V CA -0.165 61.988 62.300 -0.245 0.000 1.051 364 V CB -0.230 31.414 31.823 -0.298 0.000 0.828 364 V HN -0.086 nan 8.190 nan 0.000 0.441 365 F N 1.861 121.824 119.950 0.022 0.000 2.571 365 F HA 0.423 4.930 4.527 -0.033 0.000 0.384 365 F C 0.894 176.668 175.800 -0.043 0.000 1.058 365 F CA 0.202 58.160 58.000 -0.069 0.000 1.200 365 F CB -0.259 38.854 39.000 0.189 0.000 1.077 365 F HN 0.113 nan 8.300 nan 0.000 0.558 366 F N 0.572 120.607 119.950 0.141 0.000 3.006 366 F HA -0.296 4.210 4.527 -0.036 0.000 0.289 366 F C 1.087 176.921 175.800 0.057 0.000 0.772 366 F CA 0.236 58.256 58.000 0.033 0.000 1.162 366 F CB -1.903 37.060 39.000 -0.061 0.000 1.382 366 F HN 0.520 nan 8.300 nan 0.000 0.406 367 A N 0.457 123.346 122.820 0.115 0.000 3.091 367 A HA 0.497 4.797 4.320 -0.034 0.000 0.264 367 A C 1.482 178.987 177.584 -0.131 0.000 1.673 367 A CA 0.345 52.407 52.037 0.043 0.000 1.362 367 A CB -0.486 18.451 19.000 -0.104 0.000 1.137 367 A HN 0.500 nan 8.150 nan 0.000 0.617 368 S N 0.867 116.575 115.700 0.013 0.000 2.447 368 S HA -0.175 4.274 4.470 -0.034 0.000 0.233 368 S C 1.709 176.284 174.600 -0.042 0.000 1.006 368 S CA 0.899 59.093 58.200 -0.011 0.000 0.957 368 S CB -0.677 62.369 63.200 -0.258 0.000 0.773 368 S HN 0.989 nan 8.310 nan 0.000 0.507 369 W N 2.590 123.842 121.300 -0.080 0.000 2.374 369 W HA -0.004 4.635 4.660 -0.035 0.000 0.288 369 W C 1.649 178.137 176.519 -0.051 0.000 1.218 369 W CA 0.673 57.961 57.345 -0.096 0.000 1.245 369 W CB -0.826 28.573 29.460 -0.100 0.000 1.126 369 W HN 0.292 nan 8.180 nan 0.000 0.545 370 R N 0.856 120.743 120.500 -1.023 0.000 2.092 370 R HA -0.078 4.241 4.340 -0.034 0.000 0.231 370 R C 2.394 178.480 176.300 -0.357 0.000 1.119 370 R CA 1.693 57.246 56.100 -0.911 0.000 0.970 370 R CB -0.619 29.114 30.300 -0.946 0.000 0.864 370 R HN 0.106 nan 8.270 nan 0.000 0.440 371 V N 0.437 120.239 119.914 -0.187 0.000 2.358 371 V HA -0.183 3.916 4.120 -0.034 0.000 0.246 371 V C 2.287 178.373 176.094 -0.014 0.000 1.047 371 V CA 1.487 63.761 62.300 -0.042 0.000 1.035 371 V CB -0.217 31.671 31.823 0.108 0.000 0.658 371 V HN 0.101 nan 8.190 nan 0.000 0.452 372 V N -0.500 119.417 119.914 0.005 0.000 2.379 372 V HA -0.106 3.994 4.120 -0.034 0.000 0.245 372 V C 1.906 177.937 176.094 -0.105 0.000 1.044 372 V CA 1.772 64.020 62.300 -0.087 0.000 1.036 372 V CB -0.288 31.385 31.823 -0.250 0.000 0.664 372 V HN 0.446 nan 8.190 nan 0.000 0.453 373 L N -1.153 120.045 121.223 -0.042 0.000 2.731 373 L HA 0.282 4.601 4.340 -0.034 0.000 0.240 373 L C 1.068 177.958 176.870 0.034 0.000 1.120 373 L CA 0.316 55.178 54.840 0.037 0.000 0.913 373 L CB 0.248 42.407 42.059 0.167 0.000 1.213 373 L HN 0.245 nan 8.230 nan 0.000 0.515 374 E N 0.606 120.774 120.200 -0.053 0.000 2.815 374 E HA 0.297 4.626 4.350 -0.034 0.000 0.211 374 E C 0.702 177.257 176.600 -0.074 0.000 1.004 374 E CA 0.223 56.580 56.400 -0.072 0.000 1.173 374 E CB 0.793 30.391 29.700 -0.169 0.000 1.163 374 E HN 0.349 nan 8.360 nan 0.000 0.449 375 G N 0.581 109.353 108.800 -0.046 0.000 2.148 375 G HA2 -0.181 3.758 3.960 -0.034 0.000 0.203 375 G HA3 -0.181 3.758 3.960 -0.034 0.000 0.203 375 G C 0.669 175.539 174.900 -0.049 0.000 0.993 375 G CA -0.191 44.883 45.100 -0.044 0.000 0.661 375 G HN 0.788 nan 8.290 nan 0.000 0.518 376 G N -0.243 108.527 108.800 -0.049 0.000 2.601 376 G HA2 -0.064 3.876 3.960 -0.034 0.000 0.252 376 G HA3 -0.064 3.876 3.960 -0.034 0.000 0.252 376 G C 1.090 175.953 174.900 -0.061 0.000 1.294 376 G CA 0.998 46.071 45.100 -0.046 0.000 0.912 376 G HN 1.801 nan 8.290 nan 0.000 0.574 377 I N -2.627 117.907 120.570 -0.060 0.000 3.427 377 I HA 0.251 4.400 4.170 -0.034 0.000 0.288 377 I C 1.606 177.687 176.117 -0.059 0.000 1.249 377 I CA 1.526 62.789 61.300 -0.061 0.000 1.421 377 I CB -0.133 37.828 38.000 -0.064 0.000 1.086 377 I HN 0.281 nan 8.210 nan 0.000 0.448 378 D N 2.804 123.165 120.400 -0.065 0.000 2.097 378 D HA -0.075 4.544 4.640 -0.034 0.000 0.195 378 D C -0.374 175.857 176.300 -0.115 0.000 0.989 378 D CA 1.569 55.521 54.000 -0.080 0.000 0.827 378 D CB -1.605 39.147 40.800 -0.080 0.000 0.966 378 D HN 0.340 nan 8.370 nan 0.000 0.456 379 P HA -0.043 nan 4.420 nan 0.000 0.218 379 P C 1.537 178.777 177.300 -0.100 0.000 1.149 379 P CA 0.807 63.827 63.100 -0.134 0.000 0.817 379 P CB 0.074 31.709 31.700 -0.108 0.000 0.785 380 I N -1.490 119.039 120.570 -0.068 0.000 2.202 380 I HA -0.196 3.954 4.170 -0.034 0.000 0.242 380 I C 2.256 178.370 176.117 -0.004 0.000 1.091 380 I CA 1.239 62.522 61.300 -0.030 0.000 1.368 380 I CB -0.644 37.335 38.000 -0.035 0.000 1.058 380 I HN -0.127 nan 8.210 nan 0.000 0.410 381 L N 0.179 121.392 121.223 -0.018 0.000 2.046 381 L HA -0.178 4.141 4.340 -0.034 0.000 0.208 381 L C 2.774 179.665 176.870 0.035 0.000 1.077 381 L CA 1.363 56.212 54.840 0.015 0.000 0.747 381 L CB -0.576 41.486 42.059 0.005 0.000 0.896 381 L HN 0.164 nan 8.230 nan 0.000 0.432 382 R N -0.119 120.341 120.500 -0.066 0.000 2.081 382 R HA -0.109 4.210 4.340 -0.034 0.000 0.235 382 R C 2.386 178.688 176.300 0.005 0.000 1.131 382 R CA 1.268 57.273 56.100 -0.158 0.000 0.960 382 R CB -0.729 29.143 30.300 -0.714 0.000 0.856 382 R HN 0.438 nan 8.270 nan 0.000 0.436 383 G N 1.152 109.949 108.800 -0.005 0.000 2.422 383 G HA2 -0.226 3.714 3.960 -0.034 0.000 0.218 383 G HA3 -0.226 3.714 3.960 -0.034 0.000 0.218 383 G C 1.440 176.414 174.900 0.123 0.000 1.146 383 G CA 0.446 45.596 45.100 0.085 0.000 0.769 383 G HN 0.137 nan 8.290 nan 0.000 0.547 384 L N -0.389 120.912 121.223 0.129 0.000 2.093 384 L HA 0.021 4.341 4.340 -0.034 0.000 0.208 384 L C 3.058 180.028 176.870 0.166 0.000 1.085 384 L CA 0.832 55.757 54.840 0.141 0.000 0.755 384 L CB -0.245 41.890 42.059 0.127 0.000 0.904 384 L HN 0.241 nan 8.230 nan 0.000 0.435 385 M N -0.989 118.749 119.600 0.231 0.000 2.200 385 M HA -0.066 4.394 4.480 -0.034 0.000 0.265 385 M C 1.803 178.368 176.300 0.442 0.000 1.066 385 M CA 1.531 57.024 55.300 0.322 0.000 1.127 385 M CB -0.171 32.713 32.600 0.473 0.000 1.379 385 M HN 0.234 nan 8.290 nan 0.000 0.420 386 A N -0.273 122.803 122.820 0.426 0.000 2.460 386 A HA 0.244 4.544 4.320 -0.034 0.000 0.258 386 A C 0.140 177.785 177.584 0.102 0.000 1.300 386 A CA -0.062 52.166 52.037 0.320 0.000 0.913 386 A CB -0.173 18.942 19.000 0.192 0.000 1.031 386 A HN 0.255 nan 8.150 nan 0.000 0.512 387 T N 1.912 116.481 114.554 0.025 0.000 2.841 387 T HA 0.527 4.856 4.350 -0.034 0.000 0.283 387 T C -2.987 171.662 174.700 -0.085 0.000 1.000 387 T CA -1.116 60.882 62.100 -0.170 0.000 0.977 387 T CB 1.817 70.394 68.868 -0.485 0.000 0.979 387 T HN 0.007 nan 8.240 nan 0.000 0.446 388 P HA 0.404 nan 4.420 nan 0.000 0.271 388 P C -0.626 176.676 177.300 0.003 0.000 1.218 388 P CA -0.431 62.660 63.100 -0.015 0.000 0.780 388 P CB 0.368 32.061 31.700 -0.011 0.000 0.901 389 A N 2.692 125.541 122.820 0.049 0.000 2.346 389 A HA 0.206 4.505 4.320 -0.034 0.000 0.252 389 A C 0.415 178.039 177.584 0.066 0.000 1.089 389 A CA -0.304 51.775 52.037 0.070 0.000 0.797 389 A CB -0.035 19.013 19.000 0.080 0.000 1.047 389 A HN 0.564 nan 8.150 nan 0.000 0.494 390 K N 0.504 120.952 120.400 0.079 0.000 2.270 390 K HA 0.341 4.640 4.320 -0.034 0.000 0.276 390 K C -0.816 175.820 176.600 0.060 0.000 1.023 390 K CA -0.442 55.890 56.287 0.075 0.000 0.955 390 K CB 0.416 32.967 32.500 0.085 0.000 0.975 390 K HN 0.514 nan 8.250 nan 0.000 0.471 391 L N 3.857 125.111 121.223 0.052 0.000 2.326 391 L HA 0.234 4.553 4.340 -0.034 0.000 0.278 391 L C -0.484 176.410 176.870 0.040 0.000 1.092 391 L CA -0.120 54.746 54.840 0.043 0.000 0.810 391 L CB 0.874 42.954 42.059 0.035 0.000 1.153 391 L HN 0.693 nan 8.230 nan 0.000 0.439 392 N N 4.672 123.394 118.700 0.037 0.000 2.442 392 N HA 0.323 5.042 4.740 -0.034 0.000 0.265 392 N C -1.099 174.419 175.510 0.012 0.000 1.138 392 N CA 0.081 53.147 53.050 0.026 0.000 0.956 392 N CB 0.360 38.861 38.487 0.023 0.000 1.067 392 N HN 0.611 nan 8.380 nan 0.000 0.474 393 R N 2.442 122.949 120.500 0.011 0.000 2.795 393 R HA 0.217 4.537 4.340 -0.034 0.000 0.275 393 R C 0.615 176.913 176.300 -0.002 0.000 0.981 393 R CA -0.721 55.382 56.100 0.005 0.000 0.917 393 R CB 1.367 31.675 30.300 0.013 0.000 1.202 393 R HN 0.563 nan 8.270 nan 0.000 0.469 394 Q N 0.869 120.664 119.800 -0.008 0.000 2.291 394 Q HA -0.136 4.183 4.340 -0.034 0.000 0.206 394 Q C 0.707 176.704 176.000 -0.004 0.000 0.976 394 Q CA 1.352 57.146 55.803 -0.015 0.000 0.875 394 Q CB 0.055 28.783 28.738 -0.016 0.000 0.927 394 Q HN 0.462 nan 8.270 nan 0.000 0.450 395 N N -0.858 117.845 118.700 0.005 0.000 2.234 395 N HA -0.002 4.717 4.740 -0.034 0.000 0.227 395 N C -0.568 174.953 175.510 0.020 0.000 1.151 395 N CA 0.008 53.065 53.050 0.012 0.000 0.865 395 N CB 0.637 39.131 38.487 0.011 0.000 1.066 395 N HN 0.084 nan 8.380 nan 0.000 0.515 396 Q N 0.448 120.261 119.800 0.022 0.000 3.316 396 Q HA 0.372 4.691 4.340 -0.034 0.000 0.295 396 Q C 0.277 176.301 176.000 0.039 0.000 0.805 396 Q CA -0.109 55.713 55.803 0.032 0.000 0.914 396 Q CB 0.658 29.416 28.738 0.032 0.000 1.514 396 Q HN 0.149 nan 8.270 nan 0.000 0.387 397 I N 0.160 120.758 120.570 0.047 0.000 2.206 397 I HA 0.048 4.198 4.170 -0.034 0.000 0.239 397 I C 0.898 177.083 176.117 0.113 0.000 1.078 397 I CA 0.791 62.127 61.300 0.060 0.000 1.367 397 I CB 0.301 38.333 38.000 0.053 0.000 1.078 397 I HN 0.307 nan 8.210 nan 0.000 0.413 398 A N 0.099 122.998 122.820 0.131 0.000 2.549 398 A HA 0.582 4.881 4.320 -0.034 0.000 0.297 398 A C -0.655 176.968 177.584 0.065 0.000 1.061 398 A CA -0.607 51.506 52.037 0.126 0.000 0.690 398 A CB 1.177 20.297 19.000 0.198 0.000 1.287 398 A HN 0.030 nan 8.150 nan 0.000 0.402 399 V N -0.178 119.759 119.914 0.039 0.000 2.881 399 V HA 0.348 4.448 4.120 -0.034 0.000 0.303 399 V C 0.520 176.603 176.094 -0.018 0.000 1.070 399 V CA 0.193 62.496 62.300 0.005 0.000 1.074 399 V CB 0.797 32.611 31.823 -0.014 0.000 1.012 399 V HN 0.770 nan 8.190 nan 0.000 0.482 400 D N 1.018 121.402 120.400 -0.028 0.000 2.310 400 D HA -0.058 4.561 4.640 -0.034 0.000 0.212 400 D C 1.898 178.173 176.300 -0.042 0.000 0.965 400 D CA 0.846 54.825 54.000 -0.035 0.000 0.879 400 D CB 0.094 40.876 40.800 -0.030 0.000 0.921 400 D HN 0.731 nan 8.370 nan 0.000 0.510 401 E N 0.147 120.313 120.200 -0.057 0.000 2.153 401 E HA -0.123 4.206 4.350 -0.034 0.000 0.194 401 E C 2.166 178.795 176.600 0.049 0.000 0.988 401 E CA 0.633 57.011 56.400 -0.037 0.000 0.811 401 E CB 0.018 29.649 29.700 -0.115 0.000 0.746 401 E HN 0.572 nan 8.360 nan 0.000 0.466 402 I N -3.384 117.180 120.570 -0.011 0.000 4.070 402 I HA 0.227 4.376 4.170 -0.034 0.000 0.328 402 I C 2.224 178.241 176.117 -0.168 0.000 1.298 402 I CA -0.025 61.214 61.300 -0.102 0.000 1.173 402 I CB 0.179 38.084 38.000 -0.158 0.000 1.051 402 I HN -0.179 nan 8.210 nan 0.000 0.409 403 R N 0.918 121.356 120.500 -0.103 0.000 2.189 403 R HA 0.107 4.427 4.340 -0.034 0.000 0.203 403 R C 1.591 177.839 176.300 -0.086 0.000 1.012 403 R CA 0.688 56.727 56.100 -0.101 0.000 1.015 403 R CB 0.404 30.672 30.300 -0.054 0.000 0.938 403 R HN 0.319 nan 8.270 nan 0.000 0.472 404 E N -0.488 119.675 120.200 -0.062 0.000 2.364 404 E HA 0.094 4.423 4.350 -0.034 0.000 0.203 404 E C 0.679 177.260 176.600 -0.031 0.000 0.888 404 E CA 0.389 56.763 56.400 -0.044 0.000 0.989 404 E CB 0.777 30.460 29.700 -0.028 0.000 0.985 404 E HN 0.160 nan 8.360 nan 0.000 0.499 405 R N 0.733 121.225 120.500 -0.014 0.000 2.629 405 R HA 0.240 4.559 4.340 -0.034 0.000 0.386 405 R C 0.029 176.382 176.300 0.088 0.000 1.071 405 R CA -0.340 55.784 56.100 0.041 0.000 1.104 405 R CB 0.527 30.863 30.300 0.059 0.000 1.370 405 R HN -0.090 nan 8.270 nan 0.000 0.574 406 L N 1.548 122.723 121.223 -0.080 0.000 2.584 406 L HA 0.011 4.330 4.340 -0.034 0.000 0.272 406 L C 0.201 176.940 176.870 -0.218 0.000 1.195 406 L CA 1.171 55.788 54.840 -0.372 0.000 0.920 406 L CB -0.563 41.070 42.059 -0.710 0.000 1.173 406 L HN 0.440 nan 8.230 nan 0.000 0.489 407 F N 2.037 121.905 119.950 -0.137 0.000 3.084 407 F HA -0.360 4.148 4.527 -0.032 0.000 0.286 407 F C 1.676 177.563 175.800 0.144 0.000 0.855 407 F CA 0.827 58.883 58.000 0.093 0.000 1.091 407 F CB -1.283 37.736 39.000 0.031 0.000 1.177 407 F HN 0.747 nan 8.300 nan 0.000 0.542 408 E N 0.911 121.307 120.200 0.327 0.000 2.147 408 E HA -0.271 4.058 4.350 -0.034 0.000 0.199 408 E C 1.836 178.540 176.600 0.172 0.000 1.005 408 E CA 1.948 58.466 56.400 0.197 0.000 0.810 408 E CB -0.037 29.759 29.700 0.160 0.000 0.736 408 E HN 0.684 nan 8.360 nan 0.000 0.460 409 Q N -0.581 119.347 119.800 0.214 0.000 2.432 409 Q HA -0.047 4.272 4.340 -0.034 0.000 0.205 409 Q C 1.737 177.801 176.000 0.107 0.000 0.945 409 Q CA 1.055 56.947 55.803 0.148 0.000 0.924 409 Q CB 0.801 29.638 28.738 0.166 0.000 1.016 409 Q HN 0.336 nan 8.270 nan 0.000 0.503 410 V N -4.002 115.983 119.914 0.118 0.000 3.346 410 V HA 0.324 4.423 4.120 -0.034 0.000 0.309 410 V C 0.161 176.263 176.094 0.014 0.000 1.457 410 V CA -0.212 62.097 62.300 0.016 0.000 1.069 410 V CB 0.378 32.138 31.823 -0.104 0.000 0.944 410 V HN 0.000 nan 8.190 nan 0.000 0.449 411 M N 0.994 120.638 119.600 0.073 0.000 2.727 411 M HA 0.531 4.990 4.480 -0.034 0.000 0.300 411 M C 1.256 177.585 176.300 0.048 0.000 1.246 411 M CA -0.483 54.858 55.300 0.068 0.000 0.835 411 M CB 2.161 34.830 32.600 0.115 0.000 1.755 411 M HN 0.240 nan 8.290 nan 0.000 0.473 412 R N 0.623 121.143 120.500 0.033 0.000 2.115 412 R HA 0.133 4.452 4.340 -0.034 0.000 0.230 412 R C 0.563 176.876 176.300 0.020 0.000 1.111 412 R CA 1.113 57.225 56.100 0.020 0.000 0.976 412 R CB -0.424 29.881 30.300 0.008 0.000 0.870 412 R HN 0.682 nan 8.270 nan 0.000 0.445 413 I N -3.767 116.818 120.570 0.025 0.000 3.174 413 I HA 0.616 4.765 4.170 -0.034 0.000 0.313 413 I C -0.229 175.907 176.117 0.032 0.000 1.155 413 I CA -1.652 59.660 61.300 0.021 0.000 0.977 413 I CB 1.918 39.919 38.000 0.003 0.000 1.248 413 I HN -0.053 nan 8.210 nan 0.000 0.453 414 G N 2.855 111.669 108.800 0.024 0.000 2.441 414 G HA2 0.471 4.410 3.960 -0.034 0.000 0.243 414 G HA3 0.471 4.410 3.960 -0.034 0.000 0.243 414 G C -0.348 174.536 174.900 -0.027 0.000 1.281 414 G CA -0.545 44.566 45.100 0.018 0.000 0.854 414 G HN 0.574 nan 8.290 nan 0.000 0.560 415 L N 0.868 122.047 121.223 -0.073 0.000 2.448 415 L HA 0.425 4.745 4.340 -0.034 0.000 0.258 415 L C -0.094 176.673 176.870 -0.171 0.000 1.104 415 L CA -0.923 53.842 54.840 -0.125 0.000 0.800 415 L CB 1.183 43.136 42.059 -0.176 0.000 1.241 415 L HN 0.374 nan 8.230 nan 0.000 0.472 416 D N 0.622 120.917 120.400 -0.174 0.000 2.454 416 D HA 0.168 4.788 4.640 -0.034 0.000 0.247 416 D C 0.304 176.454 176.300 -0.250 0.000 1.129 416 D CA -0.511 53.378 54.000 -0.186 0.000 0.877 416 D CB 1.651 42.370 40.800 -0.134 0.000 1.082 416 D HN 0.291 nan 8.370 nan 0.000 0.537 417 L N 6.556 127.576 121.223 -0.340 0.000 1.994 417 L HA 0.082 4.401 4.340 -0.034 0.000 0.208 417 L C -1.036 175.559 176.870 -0.458 0.000 1.071 417 L CA 1.908 56.481 54.840 -0.445 0.000 0.745 417 L CB -1.204 40.489 42.059 -0.610 0.000 0.892 417 L HN 0.339 nan 8.230 nan 0.000 0.431 418 P HA -0.185 nan 4.420 nan 0.000 0.216 418 P C 1.536 178.569 177.300 -0.446 0.000 1.153 418 P CA 2.184 64.895 63.100 -0.649 0.000 0.858 418 P CB -0.186 31.346 31.700 -0.281 0.000 0.789 419 A N -0.865 121.806 122.820 -0.248 0.000 1.898 419 A HA -0.152 4.148 4.320 -0.034 0.000 0.216 419 A C 2.204 179.691 177.584 -0.163 0.000 1.181 419 A CA 1.331 53.267 52.037 -0.167 0.000 0.620 419 A CB -1.642 17.277 19.000 -0.135 0.000 0.819 419 A HN 0.104 nan 8.150 nan 0.000 0.442 420 L N -0.269 120.858 121.223 -0.159 0.000 2.079 420 L HA -0.261 4.058 4.340 -0.034 0.000 0.210 420 L C 2.308 179.152 176.870 -0.043 0.000 1.081 420 L CA 1.785 56.602 54.840 -0.037 0.000 0.752 420 L CB -0.749 41.273 42.059 -0.062 0.000 0.896 420 L HN 0.526 nan 8.230 nan 0.000 0.433 421 N N -0.370 118.192 118.700 -0.231 0.000 2.120 421 N HA -0.189 4.530 4.740 -0.034 0.000 0.188 421 N C 1.936 177.385 175.510 -0.102 0.000 1.024 421 N CA 1.224 54.115 53.050 -0.264 0.000 0.852 421 N CB -0.129 37.923 38.487 -0.724 0.000 1.003 421 N HN 0.321 nan 8.380 nan 0.000 0.424 422 M N 0.170 119.723 119.600 -0.079 0.000 2.156 422 M HA -0.137 4.323 4.480 -0.034 0.000 0.264 422 M C 2.304 178.618 176.300 0.023 0.000 1.067 422 M CA 1.245 56.573 55.300 0.046 0.000 1.131 422 M CB -0.100 32.555 32.600 0.091 0.000 1.368 422 M HN 0.071 nan 8.290 nan 0.000 0.416 423 Q N 0.539 120.294 119.800 -0.075 0.000 2.170 423 Q HA -0.181 4.138 4.340 -0.034 0.000 0.203 423 Q C 1.949 177.940 176.000 -0.015 0.000 0.976 423 Q CA 1.635 57.300 55.803 -0.229 0.000 0.858 423 Q CB -0.063 28.278 28.738 -0.662 0.000 0.907 423 Q HN 0.176 nan 8.270 nan 0.000 0.433 424 R N -0.202 120.416 120.500 0.197 0.000 2.075 424 R HA -0.071 4.248 4.340 -0.034 0.000 0.232 424 R C 2.202 178.558 176.300 0.092 0.000 1.126 424 R CA 1.862 58.128 56.100 0.277 0.000 0.963 424 R CB -0.669 29.681 30.300 0.082 0.000 0.858 424 R HN 0.427 nan 8.270 nan 0.000 0.435 425 S N -0.146 115.596 115.700 0.070 0.000 2.400 425 S HA -0.164 4.285 4.470 -0.034 0.000 0.232 425 S C 1.962 176.681 174.600 0.199 0.000 1.025 425 S CA 1.136 59.404 58.200 0.115 0.000 0.993 425 S CB -0.312 62.971 63.200 0.137 0.000 0.808 425 S HN 0.366 nan 8.310 nan 0.000 0.478 426 R N 1.167 121.789 120.500 0.203 0.000 2.075 426 R HA 0.029 4.349 4.340 -0.034 0.000 0.226 426 R C 2.224 178.666 176.300 0.238 0.000 1.114 426 R CA 1.250 57.482 56.100 0.220 0.000 0.972 426 R CB -0.574 29.872 30.300 0.243 0.000 0.869 426 R HN 0.468 nan 8.270 nan 0.000 0.437 427 D N 0.444 121.046 120.400 0.337 0.000 2.133 427 D HA -0.196 4.423 4.640 -0.034 0.000 0.195 427 D C 1.270 177.790 176.300 0.367 0.000 0.997 427 D CA 1.432 55.666 54.000 0.389 0.000 0.840 427 D CB -0.057 41.167 40.800 0.708 0.000 0.947 427 D HN 0.414 nan 8.370 nan 0.000 0.452 428 H N -1.474 117.705 119.070 0.181 0.000 2.547 428 H HA 0.223 4.758 4.556 -0.035 0.000 0.266 428 H C 1.150 176.550 175.328 0.121 0.000 0.988 428 H CA 0.126 56.258 56.048 0.140 0.000 1.147 428 H CB 0.269 30.116 29.762 0.142 0.000 1.365 428 H HN 0.291 nan 8.280 nan 0.000 0.589 429 G N 1.669 110.600 108.800 0.218 0.000 2.249 429 G HA2 -0.293 3.646 3.960 -0.034 0.000 0.273 429 G HA3 -0.293 3.646 3.960 -0.034 0.000 0.273 429 G C 0.160 175.168 174.900 0.180 0.000 1.036 429 G CA -0.004 45.186 45.100 0.151 0.000 0.824 429 G HN 0.283 nan 8.290 nan 0.000 0.504 430 L N 0.256 121.623 121.223 0.240 0.000 2.380 430 L HA 0.306 4.625 4.340 -0.034 0.000 0.273 430 L C -1.159 175.886 176.870 0.291 0.000 1.138 430 L CA -1.831 53.200 54.840 0.319 0.000 0.832 430 L CB 0.389 42.657 42.059 0.349 0.000 1.124 430 L HN -0.025 nan 8.230 nan 0.000 0.454 431 P HA 0.045 nan 4.420 nan 0.000 0.270 431 P C 0.134 177.543 177.300 0.181 0.000 1.227 431 P CA -0.192 62.928 63.100 0.032 0.000 0.788 431 P CB 0.503 31.976 31.700 -0.378 0.000 0.926 432 G N -0.468 108.385 108.800 0.089 0.000 2.563 432 G HA2 0.016 3.955 3.960 -0.034 0.000 0.283 432 G HA3 0.016 3.955 3.960 -0.034 0.000 0.283 432 G C 0.325 175.360 174.900 0.225 0.000 1.309 432 G CA -0.223 44.971 45.100 0.158 0.000 1.022 432 G HN 0.489 nan 8.290 nan 0.000 0.501 433 Y N 0.355 120.703 120.300 0.079 0.000 2.069 433 Y HA -0.265 4.265 4.550 -0.033 0.000 0.278 433 Y C 2.718 178.677 175.900 0.099 0.000 1.175 433 Y CA 2.718 60.878 58.100 0.101 0.000 1.134 433 Y CB -0.164 38.289 38.460 -0.012 0.000 0.965 433 Y HN 0.419 nan 8.280 nan 0.000 0.498 434 N N 0.250 118.966 118.700 0.027 0.000 2.223 434 N HA -0.151 4.568 4.740 -0.034 0.000 0.185 434 N C 1.911 177.356 175.510 -0.109 0.000 1.016 434 N CA 1.344 54.344 53.050 -0.084 0.000 0.863 434 N CB -0.734 37.763 38.487 0.015 0.000 0.983 434 N HN 0.559 nan 8.380 nan 0.000 0.429 435 A N -0.354 122.386 122.820 -0.134 0.000 1.933 435 A HA -0.103 4.196 4.320 -0.034 0.000 0.218 435 A C 2.040 179.436 177.584 -0.313 0.000 1.175 435 A CA 0.968 52.851 52.037 -0.257 0.000 0.628 435 A CB -0.983 17.786 19.000 -0.385 0.000 0.814 435 A HN 0.422 nan 8.150 nan 0.000 0.444 436 W N -0.354 120.926 121.300 -0.032 0.000 2.418 436 W HA -0.028 4.608 4.660 -0.041 0.000 0.292 436 W C 2.531 179.055 176.519 0.007 0.000 1.213 436 W CA 0.592 57.938 57.345 0.002 0.000 1.283 436 W CB -0.000 29.436 29.460 -0.039 0.000 1.119 436 W HN 0.154 nan 8.180 nan 0.000 0.542 437 R N 0.401 120.904 120.500 0.005 0.000 2.073 437 R HA -0.133 4.187 4.340 -0.034 0.000 0.234 437 R C 2.027 178.332 176.300 0.009 0.000 1.134 437 R CA 1.451 57.503 56.100 -0.081 0.000 0.952 437 R CB -1.017 29.111 30.300 -0.287 0.000 0.850 437 R HN 0.282 nan 8.270 nan 0.000 0.433 438 R N 0.047 120.544 120.500 -0.004 0.000 2.073 438 R HA -0.156 4.164 4.340 -0.034 0.000 0.234 438 R C 2.261 178.593 176.300 0.053 0.000 1.134 438 R CA 1.590 57.693 56.100 0.005 0.000 0.952 438 R CB -0.474 29.811 30.300 -0.025 0.000 0.850 438 R HN 0.164 nan 8.270 nan 0.000 0.433 439 F N 0.566 120.487 119.950 -0.049 0.000 2.154 439 F HA -0.240 4.267 4.527 -0.033 0.000 0.301 439 F C 1.751 177.598 175.800 0.078 0.000 1.087 439 F CA 1.439 59.443 58.000 0.006 0.000 1.274 439 F CB -0.284 38.733 39.000 0.028 0.000 1.009 439 F HN 0.066 nan 8.300 nan 0.000 0.485 440 c N 0.993 119.652 118.600 0.099 0.000 2.626 440 c HA 0.370 4.920 4.570 -0.034 0.000 0.266 440 c C 1.862 175.944 174.090 -0.012 0.000 1.317 440 c CA 0.643 56.982 56.329 0.017 0.000 1.716 440 c CB -1.431 41.180 42.510 0.169 0.000 1.819 440 c HN 0.901 nan 8.230 nan 0.000 0.578 441 G N 0.959 109.740 108.800 -0.032 0.000 2.160 441 G HA2 -0.246 3.694 3.960 -0.034 0.000 0.251 441 G HA3 -0.246 3.694 3.960 -0.034 0.000 0.251 441 G C -0.144 174.754 174.900 -0.003 0.000 1.008 441 G CA 0.076 45.160 45.100 -0.026 0.000 0.724 441 G HN 0.542 nan 8.290 nan 0.000 0.514 442 L N -0.033 121.193 121.223 0.005 0.000 2.334 442 L HA 0.512 4.831 4.340 -0.034 0.000 0.275 442 L C -1.888 174.976 176.870 -0.010 0.000 1.036 442 L CA -2.603 52.239 54.840 0.003 0.000 0.807 442 L CB 1.505 43.568 42.059 0.006 0.000 1.231 442 L HN -0.170 nan 8.230 nan 0.000 0.438 443 P HA 0.007 nan 4.420 nan 0.000 0.264 443 P C -1.374 175.925 177.300 -0.002 0.000 1.183 443 P CA -0.042 63.060 63.100 0.003 0.000 0.763 443 P CB 0.353 32.062 31.700 0.015 0.000 0.807 444 Q N 4.583 124.383 119.800 0.000 0.000 2.398 444 Q HA 0.301 4.621 4.340 -0.034 0.000 0.251 444 Q C -2.071 173.956 176.000 0.046 0.000 0.999 444 Q CA -1.823 53.983 55.803 0.007 0.000 0.874 444 Q CB 0.421 29.154 28.738 -0.008 0.000 1.215 444 Q HN 0.360 nan 8.270 nan 0.000 0.470 445 P HA -0.009 nan 4.420 nan 0.000 0.271 445 P C -0.413 176.937 177.300 0.082 0.000 1.226 445 P CA 0.024 63.179 63.100 0.091 0.000 0.765 445 P CB 1.331 33.107 31.700 0.126 0.000 0.835 446 E N 0.923 121.157 120.200 0.056 0.000 2.413 446 E HA 0.055 4.385 4.350 -0.034 0.000 0.203 446 E C 0.951 177.577 176.600 0.043 0.000 0.957 446 E CA 0.738 57.166 56.400 0.048 0.000 0.950 446 E CB 0.296 30.016 29.700 0.034 0.000 0.957 446 E HN 0.582 nan 8.360 nan 0.000 0.497 447 T N -2.650 111.928 114.554 0.040 0.000 2.940 447 T HA 0.347 4.676 4.350 -0.034 0.000 0.288 447 T C 1.144 175.864 174.700 0.033 0.000 1.045 447 T CA -0.569 61.551 62.100 0.033 0.000 1.018 447 T CB 1.985 70.869 68.868 0.027 0.000 1.151 447 T HN -0.211 nan 8.240 nan 0.000 0.529 448 V N 1.389 121.320 119.914 0.028 0.000 2.490 448 V HA 0.070 4.170 4.120 -0.034 0.000 0.250 448 V C 2.349 178.457 176.094 0.022 0.000 1.061 448 V CA 2.744 65.059 62.300 0.025 0.000 1.064 448 V CB -1.180 30.656 31.823 0.022 0.000 0.670 448 V HN 1.094 nan 8.190 nan 0.000 0.461 449 G N -1.391 107.422 108.800 0.022 0.000 2.404 449 G HA2 -0.255 3.685 3.960 -0.034 0.000 0.215 449 G HA3 -0.255 3.685 3.960 -0.034 0.000 0.215 449 G C 1.416 176.330 174.900 0.024 0.000 1.174 449 G CA 0.860 45.972 45.100 0.020 0.000 0.780 449 G HN 0.571 nan 8.290 nan 0.000 0.537 450 Q N -0.651 119.167 119.800 0.030 0.000 2.079 450 Q HA 0.003 4.322 4.340 -0.034 0.000 0.200 450 Q C 2.465 178.492 176.000 0.046 0.000 0.974 450 Q CA 0.918 56.743 55.803 0.037 0.000 0.840 450 Q CB -0.240 28.522 28.738 0.040 0.000 0.898 450 Q HN 0.396 nan 8.270 nan 0.000 0.430 451 L N 0.495 121.745 121.223 0.045 0.000 2.083 451 L HA -0.046 4.274 4.340 -0.034 0.000 0.209 451 L C 2.072 178.957 176.870 0.026 0.000 1.083 451 L CA 2.086 56.952 54.840 0.043 0.000 0.752 451 L CB -0.936 41.135 42.059 0.020 0.000 0.899 451 L HN 0.185 nan 8.230 nan 0.000 0.433 452 G N -1.977 106.835 108.800 0.020 0.000 2.422 452 G HA2 -0.252 3.687 3.960 -0.034 0.000 0.218 452 G HA3 -0.252 3.687 3.960 -0.034 0.000 0.218 452 G C 1.441 176.352 174.900 0.019 0.000 1.146 452 G CA 1.220 46.328 45.100 0.014 0.000 0.769 452 G HN 0.431 nan 8.290 nan 0.000 0.547 453 T N 0.693 115.261 114.554 0.025 0.000 2.737 453 T HA -0.077 4.252 4.350 -0.034 0.000 0.265 453 T C 2.570 177.289 174.700 0.032 0.000 1.038 453 T CA 1.116 63.231 62.100 0.025 0.000 1.144 453 T CB -0.258 68.625 68.868 0.026 0.000 0.866 453 T HN 0.055 nan 8.240 nan 0.000 0.434 454 V N 1.696 121.638 119.914 0.047 0.000 2.332 454 V HA -0.101 3.998 4.120 -0.034 0.000 0.248 454 V C 2.294 178.421 176.094 0.055 0.000 1.055 454 V CA 1.543 63.882 62.300 0.065 0.000 1.038 454 V CB -0.597 31.293 31.823 0.113 0.000 0.651 454 V HN 0.464 nan 8.190 nan 0.000 0.450 455 L N -1.085 120.160 121.223 0.036 0.000 2.558 455 L HA 0.171 4.490 4.340 -0.034 0.000 0.225 455 L C 1.165 178.041 176.870 0.009 0.000 1.128 455 L CA 0.165 55.013 54.840 0.015 0.000 0.868 455 L CB -0.334 41.718 42.059 -0.012 0.000 1.006 455 L HN 0.278 nan 8.230 nan 0.000 0.454 456 R N 1.288 121.796 120.500 0.014 0.000 3.516 456 R HA -0.202 4.117 4.340 -0.034 0.000 0.271 456 R C -0.211 176.093 176.300 0.006 0.000 1.098 456 R CA 0.479 56.585 56.100 0.010 0.000 0.732 456 R CB -1.893 28.413 30.300 0.010 0.000 1.152 456 R HN 0.378 nan 8.270 nan 0.000 0.455 457 N N 0.210 118.913 118.700 0.004 0.000 3.112 457 N HA 0.015 4.734 4.740 -0.034 0.000 0.231 457 N C 0.030 175.541 175.510 0.001 0.000 1.385 457 N CA -0.310 52.740 53.050 0.001 0.000 0.790 457 N CB 0.935 39.420 38.487 -0.004 0.000 1.563 457 N HN 0.064 nan 8.380 nan 0.000 0.613 458 L N 3.830 125.056 121.223 0.005 0.000 2.141 458 L HA 0.134 4.453 4.340 -0.034 0.000 0.209 458 L C 2.167 179.040 176.870 0.005 0.000 1.094 458 L CA 1.890 56.734 54.840 0.006 0.000 0.763 458 L CB -0.265 41.799 42.059 0.008 0.000 0.908 458 L HN 0.574 nan 8.230 nan 0.000 0.437 459 K N -0.844 119.558 120.400 0.004 0.000 2.032 459 K HA -0.224 4.075 4.320 -0.034 0.000 0.209 459 K C 2.108 178.710 176.600 0.003 0.000 1.048 459 K CA 1.897 58.187 56.287 0.004 0.000 0.927 459 K CB -0.325 32.178 32.500 0.004 0.000 0.712 459 K HN 0.316 nan 8.250 nan 0.000 0.441 460 L N 0.911 122.134 121.223 -0.001 0.000 2.093 460 L HA -0.022 4.297 4.340 -0.034 0.000 0.208 460 L C 2.153 179.019 176.870 -0.006 0.000 1.085 460 L CA 1.942 56.779 54.840 -0.004 0.000 0.755 460 L CB -0.685 41.365 42.059 -0.015 0.000 0.904 460 L HN 0.239 nan 8.230 nan 0.000 0.435 461 A N -0.410 122.405 122.820 -0.008 0.000 1.902 461 A HA -0.194 4.106 4.320 -0.034 0.000 0.217 461 A C 2.398 179.987 177.584 0.008 0.000 1.181 461 A CA 1.564 53.597 52.037 -0.007 0.000 0.623 461 A CB -0.506 18.493 19.000 -0.002 0.000 0.818 461 A HN 0.461 nan 8.150 nan 0.000 0.443 462 R N -0.203 120.303 120.500 0.011 0.000 2.075 462 R HA -0.089 4.231 4.340 -0.034 0.000 0.232 462 R C 2.118 178.429 176.300 0.019 0.000 1.126 462 R CA 1.520 57.629 56.100 0.015 0.000 0.963 462 R CB -0.385 29.921 30.300 0.011 0.000 0.858 462 R HN 0.552 nan 8.270 nan 0.000 0.435 463 K N 0.658 121.068 120.400 0.016 0.000 2.057 463 K HA -0.094 4.205 4.320 -0.034 0.000 0.207 463 K C 2.219 178.841 176.600 0.037 0.000 1.049 463 K CA 1.127 57.425 56.287 0.017 0.000 0.931 463 K CB -0.166 32.342 32.500 0.014 0.000 0.714 463 K HN 0.112 nan 8.250 nan 0.000 0.440 464 L N 0.340 121.598 121.223 0.058 0.000 2.093 464 L HA -0.153 4.167 4.340 -0.034 0.000 0.208 464 L C 2.424 179.399 176.870 0.174 0.000 1.085 464 L CA 0.720 55.645 54.840 0.142 0.000 0.755 464 L CB -0.264 41.839 42.059 0.074 0.000 0.904 464 L HN 0.229 nan 8.230 nan 0.000 0.435 465 M N -0.951 118.705 119.600 0.092 0.000 2.319 465 M HA -0.127 4.332 4.480 -0.034 0.000 0.265 465 M C 2.050 178.390 176.300 0.066 0.000 1.068 465 M CA 1.297 56.649 55.300 0.086 0.000 1.118 465 M CB -0.890 31.741 32.600 0.053 0.000 1.395 465 M HN 0.092 nan 8.290 nan 0.000 0.435 466 E N 0.225 120.448 120.200 0.038 0.000 2.152 466 E HA -0.111 4.219 4.350 -0.034 0.000 0.192 466 E C 2.166 178.756 176.600 -0.017 0.000 0.983 466 E CA 0.931 57.338 56.400 0.011 0.000 0.818 466 E CB -0.102 29.598 29.700 0.000 0.000 0.758 466 E HN 0.395 nan 8.360 nan 0.000 0.467 467 Q N -1.189 118.585 119.800 -0.044 0.000 2.123 467 Q HA -0.006 4.314 4.340 -0.034 0.000 0.196 467 Q C 1.518 177.381 176.000 -0.229 0.000 0.958 467 Q CA 1.079 56.769 55.803 -0.189 0.000 0.841 467 Q CB -0.063 28.474 28.738 -0.335 0.000 0.915 467 Q HN 0.434 nan 8.270 nan 0.000 0.455 468 Y N -1.171 119.135 120.300 0.010 0.000 2.524 468 Y HA 0.246 4.799 4.550 0.004 0.000 0.270 468 Y C 1.798 177.710 175.900 0.021 0.000 1.094 468 Y CA 0.638 58.749 58.100 0.019 0.000 1.276 468 Y CB 0.516 38.989 38.460 0.021 0.000 1.130 468 Y HN 0.253 nan 8.280 nan 0.000 0.536 469 G N -0.332 108.567 108.800 0.165 0.000 2.417 469 G HA2 -0.307 3.633 3.960 -0.034 0.000 0.233 469 G HA3 -0.307 3.633 3.960 -0.034 0.000 0.233 469 G C 0.530 175.486 174.900 0.093 0.000 1.103 469 G CA 0.652 45.812 45.100 0.101 0.000 0.647 469 G HN 0.477 nan 8.290 nan 0.000 0.512 470 T N 0.273 114.894 114.554 0.111 0.000 2.933 470 T HA 0.641 4.971 4.350 -0.034 0.000 0.305 470 T C -2.205 172.533 174.700 0.063 0.000 1.092 470 T CA -0.543 61.603 62.100 0.077 0.000 1.008 470 T CB 2.277 71.184 68.868 0.065 0.000 1.102 470 T HN -0.070 nan 8.240 nan 0.000 0.469 471 P HA 0.045 nan 4.420 nan 0.000 0.226 471 P C 1.179 178.533 177.300 0.089 0.000 1.153 471 P CA 0.474 63.602 63.100 0.046 0.000 0.777 471 P CB 0.156 31.920 31.700 0.106 0.000 0.794 472 N N -0.474 118.268 118.700 0.071 0.000 2.381 472 N HA -0.079 4.640 4.740 -0.034 0.000 0.182 472 N C 0.989 176.525 175.510 0.044 0.000 1.025 472 N CA 0.939 54.026 53.050 0.061 0.000 0.888 472 N CB -0.512 38.000 38.487 0.042 0.000 0.965 472 N HN 0.169 nan 8.380 nan 0.000 0.438 473 N N 0.200 118.908 118.700 0.014 0.000 2.254 473 N HA 0.191 4.910 4.740 -0.034 0.000 0.190 473 N C 0.110 175.487 175.510 -0.220 0.000 1.107 473 N CA -0.124 52.932 53.050 0.010 0.000 0.869 473 N CB 0.688 39.251 38.487 0.127 0.000 0.983 473 N HN 0.203 nan 8.380 nan 0.000 0.487 474 I N 2.078 122.342 120.570 -0.509 0.000 2.741 474 I HA -0.108 4.041 4.170 -0.034 0.000 0.288 474 I C 0.229 176.113 176.117 -0.388 0.000 1.192 474 I CA 0.370 61.024 61.300 -1.077 0.000 1.426 474 I CB 0.257 37.824 38.000 -0.722 0.000 1.367 474 I HN -0.072 nan 8.210 nan 0.000 0.563 475 D N 5.786 126.030 120.400 -0.259 0.000 2.414 475 D HA -0.029 4.590 4.640 -0.034 0.000 0.242 475 D C 1.126 177.518 176.300 0.154 0.000 1.129 475 D CA -0.189 53.873 54.000 0.104 0.000 0.885 475 D CB 1.418 42.364 40.800 0.244 0.000 1.198 475 D HN 0.427 nan 8.370 nan 0.000 0.437 476 I N 1.990 122.687 120.570 0.212 0.000 2.151 476 I HA -0.244 3.905 4.170 -0.034 0.000 0.243 476 I C 1.974 178.183 176.117 0.153 0.000 1.080 476 I CA 1.451 62.862 61.300 0.185 0.000 1.339 476 I CB -0.347 37.674 38.000 0.035 0.000 1.039 476 I HN 0.657 nan 8.210 nan 0.000 0.409 477 W N 0.366 121.678 121.300 0.020 0.000 2.335 477 W HA -0.321 4.313 4.660 -0.043 0.000 0.311 477 W C 2.501 179.042 176.519 0.036 0.000 1.213 477 W CA 2.533 59.885 57.345 0.013 0.000 1.274 477 W CB -0.437 29.030 29.460 0.011 0.000 1.148 477 W HN 0.255 nan 8.180 nan 0.000 0.498 478 M N 0.866 120.609 119.600 0.239 0.000 2.077 478 M HA 0.065 4.524 4.480 -0.034 0.000 0.261 478 M C 2.258 178.466 176.300 -0.154 0.000 1.070 478 M CA 2.606 57.941 55.300 0.059 0.000 1.125 478 M CB -1.357 31.425 32.600 0.304 0.000 1.339 478 M HN 0.045 nan 8.290 nan 0.000 0.409 479 G N -1.228 107.495 108.800 -0.128 0.000 2.422 479 G HA2 -0.108 3.831 3.960 -0.034 0.000 0.218 479 G HA3 -0.108 3.831 3.960 -0.034 0.000 0.218 479 G C 1.498 176.356 174.900 -0.071 0.000 1.146 479 G CA 0.758 45.689 45.100 -0.281 0.000 0.769 479 G HN 0.644 nan 8.290 nan 0.000 0.547 480 G N 0.701 109.496 108.800 -0.007 0.000 2.421 480 G HA2 -0.150 3.789 3.960 -0.034 0.000 0.216 480 G HA3 -0.150 3.789 3.960 -0.034 0.000 0.216 480 G C 1.902 176.692 174.900 -0.183 0.000 1.171 480 G CA 1.997 47.071 45.100 -0.044 0.000 0.775 480 G HN 0.860 nan 8.290 nan 0.000 0.543 481 V N -1.724 117.945 119.914 -0.408 0.000 3.217 481 V HA 0.093 4.192 4.120 -0.034 0.000 0.264 481 V C 2.325 178.252 176.094 -0.278 0.000 1.135 481 V CA 1.954 63.995 62.300 -0.432 0.000 1.142 481 V CB 0.014 31.345 31.823 -0.821 0.000 0.754 481 V HN 0.177 nan 8.190 nan 0.000 0.484 482 S N -0.209 115.352 115.700 -0.231 0.000 2.461 482 S HA 0.083 4.532 4.470 -0.034 0.000 0.228 482 S C 0.822 175.366 174.600 -0.093 0.000 1.005 482 S CA 0.245 58.355 58.200 -0.151 0.000 0.942 482 S CB -0.258 62.846 63.200 -0.160 0.000 0.776 482 S HN 0.771 nan 8.310 nan 0.000 0.514 483 E N 2.616 122.776 120.200 -0.067 0.000 2.392 483 E HA 0.103 4.432 4.350 -0.034 0.000 0.264 483 E C -2.430 174.155 176.600 -0.025 0.000 1.024 483 E CA -1.773 54.618 56.400 -0.014 0.000 0.903 483 E CB 0.198 29.920 29.700 0.036 0.000 0.963 483 E HN 0.175 nan 8.360 nan 0.000 0.432 484 P HA -0.039 nan 4.420 nan 0.000 0.266 484 P C -0.381 176.910 177.300 -0.015 0.000 1.195 484 P CA 0.348 63.442 63.100 -0.011 0.000 0.768 484 P CB 0.512 32.212 31.700 -0.001 0.000 0.838 485 L N 2.668 123.879 121.223 -0.020 0.000 2.410 485 L HA 0.182 4.501 4.340 -0.034 0.000 0.273 485 L C 1.328 178.185 176.870 -0.021 0.000 1.152 485 L CA -0.256 54.566 54.840 -0.029 0.000 0.855 485 L CB -0.136 41.907 42.059 -0.027 0.000 1.129 485 L HN 0.333 nan 8.230 nan 0.000 0.463 486 K N 2.399 122.783 120.400 -0.026 0.000 2.336 486 K HA 0.076 4.376 4.320 -0.034 0.000 0.262 486 K C 0.306 176.896 176.600 -0.015 0.000 0.992 486 K CA -0.271 56.008 56.287 -0.014 0.000 0.927 486 K CB 0.422 32.916 32.500 -0.010 0.000 0.956 486 K HN 0.452 nan 8.250 nan 0.000 0.495 487 R N 2.106 122.602 120.500 -0.007 0.000 2.502 487 R HA -0.100 4.219 4.340 -0.034 0.000 0.292 487 R C -0.328 175.965 176.300 -0.010 0.000 0.998 487 R CA 0.793 56.889 56.100 -0.006 0.000 1.056 487 R CB 0.130 30.429 30.300 -0.002 0.000 0.939 487 R HN 0.600 nan 8.270 nan 0.000 0.411 488 K N 0.654 121.047 120.400 -0.011 0.000 3.130 488 K HA -0.209 4.091 4.320 -0.034 0.000 0.282 488 K C -0.033 176.549 176.600 -0.030 0.000 1.145 488 K CA 1.042 57.321 56.287 -0.013 0.000 0.831 488 K CB -1.195 31.302 32.500 -0.006 0.000 1.226 488 K HN 0.903 nan 8.250 nan 0.000 0.478 489 G N -0.530 108.246 108.800 -0.040 0.000 2.714 489 G HA2 0.583 4.522 3.960 -0.034 0.000 0.292 489 G HA3 0.583 4.522 3.960 -0.034 0.000 0.292 489 G C -0.041 174.815 174.900 -0.074 0.000 1.308 489 G CA -0.720 44.337 45.100 -0.072 0.000 0.964 489 G HN 0.032 nan 8.290 nan 0.000 0.484 490 R N -0.405 120.026 120.500 -0.116 0.000 2.596 490 R HA 0.271 4.590 4.340 -0.034 0.000 0.369 490 R C 0.051 176.269 176.300 -0.137 0.000 1.042 490 R CA -0.130 55.924 56.100 -0.076 0.000 1.120 490 R CB 0.295 30.596 30.300 0.001 0.000 1.353 490 R HN 0.584 nan 8.270 nan 0.000 0.564 491 V N -4.016 115.779 119.914 -0.199 0.000 3.078 491 V HA 0.923 5.022 4.120 -0.034 0.000 0.311 491 V C 0.369 176.392 176.094 -0.118 0.000 1.138 491 V CA -1.107 61.064 62.300 -0.215 0.000 1.007 491 V CB 1.832 33.431 31.823 -0.374 0.000 1.045 491 V HN 0.064 nan 8.190 nan 0.000 0.432 492 G N 0.706 109.455 108.800 -0.086 0.000 2.543 492 G HA2 0.561 4.501 3.960 -0.034 0.000 0.290 492 G HA3 0.561 4.501 3.960 -0.034 0.000 0.290 492 G C -1.827 173.063 174.900 -0.017 0.000 1.310 492 G CA -1.043 44.036 45.100 -0.035 0.000 1.025 492 G HN 0.636 nan 8.290 nan 0.000 0.502 493 P HA -0.113 nan 4.420 nan 0.000 0.216 493 P C 2.073 179.395 177.300 0.037 0.000 1.153 493 P CA 0.479 63.607 63.100 0.046 0.000 0.858 493 P CB 0.128 31.861 31.700 0.055 0.000 0.789 494 L N -0.960 120.280 121.223 0.029 0.000 2.005 494 L HA -0.118 4.201 4.340 -0.034 0.000 0.207 494 L C 2.239 179.102 176.870 -0.011 0.000 1.072 494 L CA 1.818 56.674 54.840 0.026 0.000 0.744 494 L CB -1.412 40.669 42.059 0.036 0.000 0.895 494 L HN -0.131 nan 8.230 nan 0.000 0.433 495 L N -0.661 120.536 121.223 -0.044 0.000 2.083 495 L HA -0.172 4.148 4.340 -0.034 0.000 0.209 495 L C 2.657 179.460 176.870 -0.111 0.000 1.083 495 L CA 1.059 55.846 54.840 -0.088 0.000 0.752 495 L CB -0.938 41.038 42.059 -0.139 0.000 0.899 495 L HN 0.396 nan 8.230 nan 0.000 0.433 496 A N -0.565 122.188 122.820 -0.112 0.000 1.908 496 A HA -0.308 3.991 4.320 -0.034 0.000 0.218 496 A C 2.538 179.908 177.584 -0.357 0.000 1.181 496 A CA 1.940 53.901 52.037 -0.128 0.000 0.627 496 A CB -1.284 17.715 19.000 -0.001 0.000 0.818 496 A HN 0.624 nan 8.150 nan 0.000 0.445 497 c N -0.413 117.986 118.600 -0.334 0.000 2.436 497 c HA -0.074 4.475 4.570 -0.034 0.000 0.277 497 c C 2.529 176.395 174.090 -0.374 0.000 1.241 497 c CA 1.252 57.235 56.329 -0.577 0.000 1.721 497 c CB -1.381 41.088 42.510 -0.067 0.000 2.043 497 c HN 0.578 nan 8.230 nan 0.000 0.472 498 I N 0.625 121.133 120.570 -0.103 0.000 2.252 498 I HA -0.133 4.016 4.170 -0.034 0.000 0.245 498 I C 2.454 178.622 176.117 0.084 0.000 1.102 498 I CA 1.727 63.036 61.300 0.015 0.000 1.385 498 I CB -0.355 37.620 38.000 -0.042 0.000 1.064 498 I HN 0.353 nan 8.210 nan 0.000 0.414 499 I N 0.454 121.091 120.570 0.112 0.000 2.233 499 I HA -0.163 3.987 4.170 -0.034 0.000 0.243 499 I C 2.685 178.961 176.117 0.264 0.000 1.093 499 I CA 1.506 63.016 61.300 0.350 0.000 1.380 499 I CB -0.897 37.316 38.000 0.355 0.000 1.067 499 I HN 0.238 nan 8.210 nan 0.000 0.413 500 G N 0.324 109.116 108.800 -0.013 0.000 2.440 500 G HA2 -0.233 3.706 3.960 -0.034 0.000 0.218 500 G HA3 -0.233 3.706 3.960 -0.034 0.000 0.218 500 G C 1.661 176.596 174.900 0.058 0.000 1.154 500 G CA 1.471 46.567 45.100 -0.006 0.000 0.767 500 G HN 0.275 nan 8.290 nan 0.000 0.552 501 T N 0.396 114.893 114.554 -0.095 0.000 2.746 501 T HA -0.150 4.179 4.350 -0.034 0.000 0.267 501 T C 2.348 177.072 174.700 0.039 0.000 1.039 501 T CA 1.719 63.854 62.100 0.058 0.000 1.142 501 T CB -0.178 68.742 68.868 0.086 0.000 0.866 501 T HN 0.345 nan 8.240 nan 0.000 0.444 502 Q N 0.361 120.132 119.800 -0.048 0.000 2.050 502 Q HA -0.017 4.302 4.340 -0.034 0.000 0.202 502 Q C 1.760 177.578 176.000 -0.303 0.000 0.980 502 Q CA 1.701 57.327 55.803 -0.296 0.000 0.840 502 Q CB -0.630 27.675 28.738 -0.723 0.000 0.898 502 Q HN 0.554 nan 8.270 nan 0.000 0.424 503 F N -0.094 119.794 119.950 -0.104 0.000 2.293 503 F HA 0.037 4.543 4.527 -0.035 0.000 0.300 503 F C 2.404 178.304 175.800 0.167 0.000 1.086 503 F CA 1.039 59.049 58.000 0.016 0.000 1.375 503 F CB -0.157 38.803 39.000 -0.066 0.000 1.045 503 F HN 0.096 nan 8.300 nan 0.000 0.516 504 R N 0.754 121.413 120.500 0.265 0.000 2.092 504 R HA -0.138 4.181 4.340 -0.034 0.000 0.231 504 R C 2.026 178.378 176.300 0.088 0.000 1.119 504 R CA 1.346 57.554 56.100 0.181 0.000 0.970 504 R CB -0.071 30.328 30.300 0.165 0.000 0.864 504 R HN 0.185 nan 8.270 nan 0.000 0.440 505 K N 0.196 120.629 120.400 0.055 0.000 2.097 505 K HA -0.073 4.226 4.320 -0.034 0.000 0.205 505 K C 2.005 178.633 176.600 0.046 0.000 1.050 505 K CA 1.094 57.397 56.287 0.027 0.000 0.938 505 K CB -0.021 32.470 32.500 -0.015 0.000 0.718 505 K HN 0.206 nan 8.250 nan 0.000 0.442 506 L N 0.328 121.572 121.223 0.035 0.000 2.291 506 L HA -0.094 4.225 4.340 -0.034 0.000 0.214 506 L C 2.616 179.593 176.870 0.178 0.000 1.120 506 L CA 0.826 55.738 54.840 0.119 0.000 0.799 506 L CB -0.244 41.867 42.059 0.087 0.000 0.925 506 L HN 0.187 nan 8.230 nan 0.000 0.446 507 R N 0.217 120.699 120.500 -0.030 0.000 2.055 507 R HA -0.092 4.227 4.340 -0.034 0.000 0.221 507 R C 1.681 177.792 176.300 -0.316 0.000 1.154 507 R CA 1.279 57.027 56.100 -0.587 0.000 0.975 507 R CB 0.046 29.764 30.300 -0.971 0.000 0.869 507 R HN 0.159 nan 8.270 nan 0.000 0.437 508 D N -0.487 119.863 120.400 -0.083 0.000 2.264 508 D HA -0.050 4.569 4.640 -0.034 0.000 0.208 508 D C 1.196 177.592 176.300 0.160 0.000 0.966 508 D CA 1.229 55.270 54.000 0.069 0.000 0.864 508 D CB -0.057 40.751 40.800 0.013 0.000 0.933 508 D HN 0.494 nan 8.370 nan 0.000 0.499 509 G N -0.435 108.487 108.800 0.203 0.000 3.434 509 G HA2 -0.004 3.935 3.960 -0.034 0.000 0.258 509 G HA3 -0.004 3.935 3.960 -0.034 0.000 0.258 509 G C -0.215 175.010 174.900 0.542 0.000 1.128 509 G CA -0.278 45.015 45.100 0.321 0.000 0.792 509 G HN -0.022 nan 8.290 nan 0.000 0.539 510 D N 0.106 120.784 120.400 0.463 0.000 2.427 510 D HA 0.220 4.839 4.640 -0.034 0.000 0.226 510 D C 1.391 177.659 176.300 -0.053 0.000 1.076 510 D CA -0.750 53.404 54.000 0.256 0.000 0.849 510 D CB 1.245 42.283 40.800 0.396 0.000 1.052 510 D HN 0.055 nan 8.370 nan 0.000 0.515 511 R N 2.688 122.837 120.500 -0.585 0.000 2.193 511 R HA -0.042 4.277 4.340 -0.034 0.000 0.229 511 R C 0.643 176.431 176.300 -0.852 0.000 1.110 511 R CA 1.140 56.504 56.100 -1.227 0.000 0.988 511 R CB -0.007 29.534 30.300 -1.266 0.000 0.871 511 R HN 0.372 nan 8.270 nan 0.000 0.458 512 F N -0.459 119.317 119.950 -0.291 0.000 2.668 512 F HA 0.150 4.656 4.527 -0.035 0.000 0.297 512 F C 0.369 176.157 175.800 -0.020 0.000 1.124 512 F CA -0.798 57.094 58.000 -0.180 0.000 1.353 512 F CB 0.031 38.900 39.000 -0.217 0.000 0.992 512 F HN 0.099 nan 8.300 nan 0.000 0.524 513 W N 3.053 124.341 121.300 -0.020 0.000 2.257 513 W HA -0.141 4.499 4.660 -0.034 0.000 0.337 513 W C 1.292 177.843 176.519 0.053 0.000 1.321 513 W CA -0.533 56.816 57.345 0.005 0.000 1.267 513 W CB 0.442 29.814 29.460 -0.147 0.000 1.187 513 W HN 0.522 nan 8.180 nan 0.000 0.565 514 W N 4.639 125.481 121.300 -0.763 0.000 2.364 514 W HA -0.190 4.449 4.660 -0.035 0.000 0.281 514 W C 0.672 177.116 176.519 -0.125 0.000 1.219 514 W CA 1.473 58.666 57.345 -0.254 0.000 1.220 514 W CB -0.724 28.543 29.460 -0.322 0.000 1.127 514 W HN 0.471 nan 8.180 nan 0.000 0.556 515 E N 0.610 120.096 120.200 -1.190 0.000 2.474 515 E HA -0.072 4.258 4.350 -0.034 0.000 0.194 515 E C 0.298 176.877 176.600 -0.035 0.000 1.041 515 E CA -0.268 55.684 56.400 -0.747 0.000 0.874 515 E CB -0.237 29.007 29.700 -0.760 0.000 0.914 515 E HN 0.012 nan 8.360 nan 0.000 0.498 516 N N 2.350 121.121 118.700 0.119 0.000 2.454 516 N HA -0.081 4.639 4.740 -0.034 0.000 0.260 516 N C -0.435 175.113 175.510 0.064 0.000 1.218 516 N CA 0.112 53.297 53.050 0.226 0.000 0.904 516 N CB 0.677 39.265 38.487 0.167 0.000 1.065 516 N HN -0.118 nan 8.380 nan 0.000 0.462 517 E N 2.021 122.256 120.200 0.058 0.000 2.465 517 E HA 0.284 4.614 4.350 -0.034 0.000 0.260 517 E C 1.053 177.631 176.600 -0.037 0.000 0.980 517 E CA 1.482 57.886 56.400 0.006 0.000 0.927 517 E CB -0.186 29.515 29.700 0.002 0.000 0.934 517 E HN 0.734 nan 8.360 nan 0.000 0.459 518 G N 2.278 111.049 108.800 -0.047 0.000 2.232 518 G HA2 -0.281 3.658 3.960 -0.034 0.000 0.226 518 G HA3 -0.281 3.658 3.960 -0.034 0.000 0.226 518 G C 0.889 175.717 174.900 -0.120 0.000 0.996 518 G CA 0.145 45.197 45.100 -0.080 0.000 0.626 518 G HN 0.449 nan 8.290 nan 0.000 0.509 519 V N -0.146 119.688 119.914 -0.134 0.000 2.300 519 V HA 0.413 4.512 4.120 -0.034 0.000 0.241 519 V C 1.192 177.026 176.094 -0.432 0.000 1.034 519 V CA 1.752 63.899 62.300 -0.255 0.000 1.021 519 V CB -0.347 31.355 31.823 -0.203 0.000 0.662 519 V HN 0.237 nan 8.190 nan 0.000 0.458 520 F N -0.275 119.663 119.950 -0.021 0.000 2.579 520 F HA 0.565 5.071 4.527 -0.035 0.000 0.324 520 F C 0.654 176.400 175.800 -0.091 0.000 1.058 520 F CA -0.829 57.136 58.000 -0.059 0.000 0.944 520 F CB 1.489 40.494 39.000 0.008 0.000 1.245 520 F HN -0.020 nan 8.300 nan 0.000 0.477 521 S N 1.745 117.481 115.700 0.060 0.000 2.624 521 S HA 0.190 4.639 4.470 -0.034 0.000 0.263 521 S C 1.209 175.814 174.600 0.008 0.000 1.287 521 S CA -0.632 57.562 58.200 -0.009 0.000 0.990 521 S CB 0.747 63.903 63.200 -0.073 0.000 0.950 521 S HN 0.933 nan 8.310 nan 0.000 0.561 522 M N 1.115 120.714 119.600 -0.002 0.000 2.106 522 M HA -0.210 4.250 4.480 -0.034 0.000 0.259 522 M C 2.197 178.500 176.300 0.006 0.000 1.068 522 M CA 1.907 57.212 55.300 0.008 0.000 1.100 522 M CB -0.494 32.108 32.600 0.004 0.000 1.351 522 M HN 0.867 nan 8.290 nan 0.000 0.404 523 Q N -0.153 119.635 119.800 -0.021 0.000 2.172 523 Q HA -0.180 4.139 4.340 -0.034 0.000 0.200 523 Q C 1.705 177.674 176.000 -0.053 0.000 0.964 523 Q CA 1.495 57.285 55.803 -0.021 0.000 0.855 523 Q CB -0.776 27.948 28.738 -0.023 0.000 0.918 523 Q HN 0.701 nan 8.270 nan 0.000 0.444 524 Q N 0.744 120.444 119.800 -0.167 0.000 2.079 524 Q HA -0.028 4.291 4.340 -0.034 0.000 0.200 524 Q C 2.301 178.253 176.000 -0.080 0.000 0.974 524 Q CA 1.062 56.653 55.803 -0.354 0.000 0.840 524 Q CB -0.016 28.340 28.738 -0.636 0.000 0.898 524 Q HN 0.374 nan 8.270 nan 0.000 0.430 525 R N 0.297 120.816 120.500 0.032 0.000 2.096 525 R HA -0.152 4.167 4.340 -0.034 0.000 0.235 525 R C 2.356 178.782 176.300 0.211 0.000 1.127 525 R CA 1.067 57.291 56.100 0.207 0.000 0.968 525 R CB -0.194 30.203 30.300 0.161 0.000 0.861 525 R HN 0.267 nan 8.270 nan 0.000 0.440 526 Q N 0.680 120.549 119.800 0.115 0.000 2.124 526 Q HA -0.107 4.212 4.340 -0.034 0.000 0.202 526 Q C 1.924 177.977 176.000 0.090 0.000 0.977 526 Q CA 1.865 57.728 55.803 0.101 0.000 0.850 526 Q CB -0.025 28.752 28.738 0.066 0.000 0.901 526 Q HN 0.338 nan 8.270 nan 0.000 0.429 527 A N 0.701 123.583 122.820 0.104 0.000 1.873 527 A HA -0.116 4.184 4.320 -0.034 0.000 0.215 527 A C 2.252 179.869 177.584 0.055 0.000 1.186 527 A CA 1.128 53.240 52.037 0.126 0.000 0.616 527 A CB -0.740 18.441 19.000 0.301 0.000 0.823 527 A HN 0.406 nan 8.150 nan 0.000 0.442 528 L N -0.596 120.644 121.223 0.029 0.000 2.191 528 L HA -0.170 4.149 4.340 -0.034 0.000 0.212 528 L C 2.882 179.600 176.870 -0.255 0.000 1.103 528 L CA 0.810 55.540 54.840 -0.182 0.000 0.769 528 L CB -0.475 41.355 42.059 -0.380 0.000 0.908 528 L HN 0.431 nan 8.230 nan 0.000 0.438 529 A N -0.727 122.038 122.820 -0.093 0.000 2.121 529 A HA -0.149 4.150 4.320 -0.034 0.000 0.218 529 A C 2.064 179.619 177.584 -0.049 0.000 1.154 529 A CA 1.025 53.037 52.037 -0.041 0.000 0.679 529 A CB -0.164 18.907 19.000 0.118 0.000 0.795 529 A HN 0.398 nan 8.150 nan 0.000 0.458 530 Q N -0.386 119.383 119.800 -0.052 0.000 2.392 530 Q HA 0.147 4.466 4.340 -0.034 0.000 0.203 530 Q C 0.695 176.648 176.000 -0.079 0.000 0.917 530 Q CA -0.015 55.760 55.803 -0.047 0.000 0.939 530 Q CB -0.687 28.035 28.738 -0.027 0.000 1.063 530 Q HN 0.867 nan 8.270 nan 0.000 0.516 531 I N -0.343 120.154 120.570 -0.123 0.000 2.836 531 I HA 0.297 4.446 4.170 -0.034 0.000 0.285 531 I C 0.184 176.232 176.117 -0.115 0.000 1.174 531 I CA -0.195 61.025 61.300 -0.133 0.000 1.405 531 I CB 0.879 38.770 38.000 -0.182 0.000 1.385 531 I HN -0.030 nan 8.210 nan 0.000 0.594 532 S N 4.121 119.758 115.700 -0.105 0.000 2.565 532 S HA 0.406 4.855 4.470 -0.034 0.000 0.269 532 S C 0.111 174.649 174.600 -0.103 0.000 1.153 532 S CA -0.786 57.353 58.200 -0.101 0.000 0.835 532 S CB 1.169 64.310 63.200 -0.097 0.000 1.122 532 S HN 0.895 nan 8.310 nan 0.000 0.462 533 L N 1.772 122.922 121.223 -0.122 0.000 2.046 533 L HA 0.254 4.573 4.340 -0.034 0.000 0.208 533 L C -1.140 175.669 176.870 -0.102 0.000 1.077 533 L CA 1.630 56.401 54.840 -0.115 0.000 0.747 533 L CB -1.709 40.253 42.059 -0.163 0.000 0.896 533 L HN 0.614 nan 8.230 nan 0.000 0.432 534 P HA -0.189 nan 4.420 nan 0.000 0.216 534 P C 1.517 178.784 177.300 -0.055 0.000 1.153 534 P CA 1.341 64.389 63.100 -0.087 0.000 0.858 534 P CB -0.009 31.622 31.700 -0.115 0.000 0.789 535 R N 0.014 120.475 120.500 -0.065 0.000 2.075 535 R HA -0.018 4.302 4.340 -0.034 0.000 0.232 535 R C 2.164 178.433 176.300 -0.051 0.000 1.126 535 R CA 1.328 57.396 56.100 -0.054 0.000 0.963 535 R CB -1.479 28.784 30.300 -0.063 0.000 0.858 535 R HN 0.127 nan 8.270 nan 0.000 0.435 536 I N 0.005 120.540 120.570 -0.059 0.000 2.264 536 I HA -0.292 3.858 4.170 -0.034 0.000 0.248 536 I C 2.052 178.146 176.117 -0.038 0.000 1.111 536 I CA 1.355 62.623 61.300 -0.054 0.000 1.382 536 I CB -0.288 37.678 38.000 -0.056 0.000 1.060 536 I HN 0.164 nan 8.210 nan 0.000 0.418 537 I N 0.133 120.686 120.570 -0.029 0.000 2.179 537 I HA -0.327 3.822 4.170 -0.034 0.000 0.242 537 I C 2.698 178.813 176.117 -0.004 0.000 1.088 537 I CA 1.272 62.566 61.300 -0.011 0.000 1.357 537 I CB -0.423 37.581 38.000 0.007 0.000 1.051 537 I HN 0.353 nan 8.210 nan 0.000 0.409 538 c N 0.570 119.169 118.600 -0.002 0.000 2.413 538 c HA -0.197 4.353 4.570 -0.034 0.000 0.277 538 c C 2.350 176.434 174.090 -0.010 0.000 1.265 538 c CA 0.859 57.189 56.329 0.002 0.000 1.752 538 c CB -1.044 41.465 42.510 -0.001 0.000 1.998 538 c HN 0.522 nan 8.230 nan 0.000 0.489 539 D N 0.121 120.507 120.400 -0.023 0.000 2.277 539 D HA -0.024 4.596 4.640 -0.034 0.000 0.208 539 D C 1.217 177.501 176.300 -0.027 0.000 0.962 539 D CA 0.942 54.925 54.000 -0.030 0.000 0.865 539 D CB -0.353 40.421 40.800 -0.044 0.000 0.939 539 D HN 0.587 nan 8.370 nan 0.000 0.510 540 N N -0.089 118.597 118.700 -0.024 0.000 2.241 540 N HA 0.024 4.743 4.740 -0.034 0.000 0.238 540 N C 0.015 175.512 175.510 -0.021 0.000 1.244 540 N CA 0.141 53.177 53.050 -0.024 0.000 0.880 540 N CB 1.836 40.307 38.487 -0.027 0.000 1.179 540 N HN 0.159 nan 8.380 nan 0.000 0.513 541 T N -4.881 109.663 114.554 -0.017 0.000 2.812 541 T HA 0.482 4.812 4.350 -0.034 0.000 0.294 541 T C 0.835 175.528 174.700 -0.012 0.000 1.159 541 T CA -0.644 61.446 62.100 -0.017 0.000 1.008 541 T CB 1.626 70.484 68.868 -0.017 0.000 1.289 541 T HN -0.114 nan 8.240 nan 0.000 0.514 542 G N -0.041 108.749 108.800 -0.017 0.000 3.088 542 G HA2 0.318 4.258 3.960 -0.034 0.000 0.212 542 G HA3 0.318 4.258 3.960 -0.034 0.000 0.212 542 G C 0.385 175.280 174.900 -0.009 0.000 1.173 542 G CA -0.392 44.700 45.100 -0.014 0.000 0.779 542 G HN 0.766 nan 8.290 nan 0.000 0.540 543 I N 1.901 122.469 120.570 -0.003 0.000 2.471 543 I HA 0.123 4.273 4.170 -0.034 0.000 0.286 543 I C 1.545 177.697 176.117 0.058 0.000 1.079 543 I CA 0.072 61.385 61.300 0.023 0.000 1.398 543 I CB 1.547 39.569 38.000 0.038 0.000 1.403 543 I HN 0.089 nan 8.210 nan 0.000 0.530 544 T N -0.516 114.088 114.554 0.083 0.000 3.044 544 T HA 0.158 4.487 4.350 -0.034 0.000 0.260 544 T C 0.557 175.334 174.700 0.129 0.000 1.019 544 T CA -0.087 62.064 62.100 0.085 0.000 0.921 544 T CB 0.163 69.068 68.868 0.061 0.000 1.053 544 T HN 0.493 nan 8.240 nan 0.000 0.533 545 T N 2.526 117.207 114.554 0.213 0.000 2.879 545 T HA 0.682 5.011 4.350 -0.034 0.000 0.290 545 T C -0.525 174.424 174.700 0.416 0.000 0.993 545 T CA -0.569 61.701 62.100 0.284 0.000 0.975 545 T CB 1.890 70.953 68.868 0.326 0.000 0.981 545 T HN 0.400 nan 8.240 nan 0.000 0.439 546 V N 0.461 120.572 119.914 0.329 0.000 3.158 546 V HA 0.827 4.926 4.120 -0.034 0.000 0.311 546 V C 0.027 176.069 176.094 -0.087 0.000 1.181 546 V CA -1.263 61.206 62.300 0.281 0.000 1.054 546 V CB 1.666 33.553 31.823 0.107 0.000 1.085 546 V HN 0.783 nan 8.190 nan 0.000 0.446 547 S N 0.736 116.157 115.700 -0.465 0.000 2.572 547 S HA 0.345 4.794 4.470 -0.034 0.000 0.279 547 S C -0.090 174.235 174.600 -0.458 0.000 1.341 547 S CA -0.632 57.020 58.200 -0.913 0.000 1.043 547 S CB 0.024 62.812 63.200 -0.688 0.000 0.887 547 S HN 0.732 nan 8.310 nan 0.000 0.516 548 K N 1.715 121.859 120.400 -0.426 0.000 2.202 548 K HA 0.139 4.439 4.320 -0.034 0.000 0.264 548 K C -0.085 176.386 176.600 -0.215 0.000 1.010 548 K CA -0.258 55.885 56.287 -0.240 0.000 0.940 548 K CB 0.277 32.667 32.500 -0.184 0.000 0.983 548 K HN 0.573 nan 8.250 nan 0.000 0.475 549 N N 1.567 120.174 118.700 -0.154 0.000 2.492 549 N HA -0.048 4.672 4.740 -0.034 0.000 0.260 549 N C -0.356 175.094 175.510 -0.099 0.000 1.215 549 N CA -0.325 52.646 53.050 -0.133 0.000 0.923 549 N CB 0.351 38.782 38.487 -0.093 0.000 1.092 549 N HN 0.403 nan 8.380 nan 0.000 0.448 550 N N 2.199 120.853 118.700 -0.077 0.000 2.458 550 N HA 0.053 4.772 4.740 -0.034 0.000 0.270 550 N C 0.705 176.114 175.510 -0.168 0.000 1.102 550 N CA -0.052 52.945 53.050 -0.088 0.000 0.967 550 N CB 0.738 39.230 38.487 0.008 0.000 1.078 550 N HN 0.631 nan 8.380 nan 0.000 0.471 551 I N 3.419 123.797 120.570 -0.321 0.000 2.423 551 I HA -0.248 3.901 4.170 -0.034 0.000 0.254 551 I C 0.867 176.801 176.117 -0.305 0.000 1.151 551 I CA 1.356 62.417 61.300 -0.397 0.000 1.421 551 I CB 0.013 37.695 38.000 -0.530 0.000 1.079 551 I HN 0.505 nan 8.210 nan 0.000 0.431 552 F N -0.638 119.323 119.950 0.018 0.000 2.615 552 F HA -0.055 4.452 4.527 -0.033 0.000 0.297 552 F C 2.192 178.006 175.800 0.022 0.000 1.124 552 F CA 0.417 58.446 58.000 0.049 0.000 1.451 552 F CB -0.059 38.995 39.000 0.091 0.000 1.103 552 F HN 0.112 nan 8.300 nan 0.000 0.569 553 M N -0.881 118.793 119.600 0.122 0.000 2.718 553 M HA 0.127 4.587 4.480 -0.034 0.000 0.259 553 M C 0.791 177.101 176.300 0.016 0.000 1.240 553 M CA 0.511 55.851 55.300 0.066 0.000 1.210 553 M CB 0.305 32.929 32.600 0.040 0.000 1.281 553 M HN -0.253 nan 8.290 nan 0.000 0.515 554 S N 2.803 118.475 115.700 -0.048 0.000 2.563 554 S HA 0.000 4.450 4.470 -0.034 0.000 0.294 554 S C 0.266 174.848 174.600 -0.031 0.000 1.279 554 S CA 0.471 58.613 58.200 -0.097 0.000 1.069 554 S CB -0.018 63.027 63.200 -0.259 0.000 0.828 554 S HN 0.695 nan 8.310 nan 0.000 0.497 555 N N -0.243 118.488 118.700 0.052 0.000 2.036 555 N HA 0.037 4.756 4.740 -0.034 0.000 0.224 555 N C -0.828 174.801 175.510 0.199 0.000 1.381 555 N CA -0.321 52.810 53.050 0.135 0.000 0.746 555 N CB 0.368 38.903 38.487 0.080 0.000 1.213 555 N HN 0.299 nan 8.380 nan 0.000 0.524 556 S N 0.317 116.172 115.700 0.259 0.000 2.707 556 S HA 0.427 4.876 4.470 -0.034 0.000 0.303 556 S C -1.846 172.902 174.600 0.247 0.000 1.132 556 S CA -0.568 57.749 58.200 0.194 0.000 1.046 556 S CB 0.470 63.722 63.200 0.088 0.000 1.004 556 S HN 0.270 nan 8.310 nan 0.000 0.483 557 Y N 6.828 127.065 120.300 -0.104 0.000 2.308 557 Y HA 0.556 5.085 4.550 -0.035 0.000 0.329 557 Y C -1.254 174.536 175.900 -0.183 0.000 1.111 557 Y CA -1.518 56.343 58.100 -0.398 0.000 1.179 557 Y CB 1.311 39.254 38.460 -0.863 0.000 1.201 557 Y HN 0.580 nan 8.280 nan 0.000 0.483 558 P HA 0.091 nan 4.420 nan 0.000 0.261 558 P C 1.088 178.188 177.300 -0.332 0.000 1.268 558 P CA 0.295 62.745 63.100 -1.083 0.000 0.833 558 P CB 0.272 31.338 31.700 -1.057 0.000 1.231 559 R N 1.438 121.849 120.500 -0.149 0.000 2.112 559 R HA -0.135 4.184 4.340 -0.034 0.000 0.242 559 R C 0.529 176.822 176.300 -0.011 0.000 1.137 559 R CA 1.919 57.984 56.100 -0.058 0.000 0.944 559 R CB -0.265 30.018 30.300 -0.028 0.000 0.857 559 R HN 0.055 nan 8.270 nan 0.000 0.435 560 D N -0.827 119.621 120.400 0.081 0.000 2.395 560 D HA 0.098 4.717 4.640 -0.034 0.000 0.226 560 D C -0.727 175.414 176.300 -0.265 0.000 1.146 560 D CA 0.385 54.350 54.000 -0.059 0.000 0.830 560 D CB 0.001 40.747 40.800 -0.091 0.000 0.958 560 D HN 0.064 nan 8.370 nan 0.000 0.501 561 F N 0.191 120.043 119.950 -0.162 0.000 2.561 561 F HA 0.458 4.964 4.527 -0.035 0.000 0.321 561 F C 0.312 176.043 175.800 -0.116 0.000 1.065 561 F CA -1.247 56.667 58.000 -0.142 0.000 0.934 561 F CB 2.020 40.911 39.000 -0.181 0.000 1.215 561 F HN -0.288 nan 8.300 nan 0.000 0.471 562 V N -0.842 119.111 119.914 0.066 0.000 3.159 562 V HA 0.584 4.683 4.120 -0.034 0.000 0.308 562 V C -0.952 175.184 176.094 0.070 0.000 1.190 562 V CA -1.199 61.121 62.300 0.034 0.000 1.037 562 V CB 1.757 33.569 31.823 -0.018 0.000 1.060 562 V HN 0.645 nan 8.190 nan 0.000 0.437 563 N N 0.438 119.168 118.700 0.051 0.000 2.492 563 N HA 0.183 4.902 4.740 -0.034 0.000 0.260 563 N C 1.097 176.631 175.510 0.040 0.000 1.215 563 N CA 0.064 53.149 53.050 0.058 0.000 0.923 563 N CB 1.177 39.688 38.487 0.040 0.000 1.092 563 N HN 0.923 nan 8.380 nan 0.000 0.448 564 c N 0.487 119.116 118.600 0.049 0.000 2.411 564 c HA -0.147 4.402 4.570 -0.034 0.000 0.279 564 c C 2.547 176.644 174.090 0.011 0.000 1.288 564 c CA 1.333 57.678 56.329 0.027 0.000 1.764 564 c CB -1.256 41.273 42.510 0.032 0.000 1.974 564 c HN 0.843 nan 8.230 nan 0.000 0.498 565 S N 0.550 116.258 115.700 0.014 0.000 2.500 565 S HA -0.144 4.305 4.470 -0.034 0.000 0.239 565 S C 1.455 176.055 174.600 0.000 0.000 0.989 565 S CA 1.662 59.865 58.200 0.006 0.000 0.951 565 S CB -0.901 62.304 63.200 0.009 0.000 0.759 565 S HN 0.814 nan 8.310 nan 0.000 0.523 566 T N -0.393 114.160 114.554 -0.001 0.000 3.100 566 T HA 0.357 4.686 4.350 -0.034 0.000 0.253 566 T C 0.365 175.057 174.700 -0.014 0.000 1.118 566 T CA -0.289 61.807 62.100 -0.007 0.000 1.058 566 T CB -0.512 68.351 68.868 -0.008 0.000 0.953 566 T HN 0.371 nan 8.240 nan 0.000 0.515 567 L N 3.318 124.532 121.223 -0.016 0.000 2.280 567 L HA 0.477 4.797 4.340 -0.034 0.000 0.287 567 L C -2.329 174.527 176.870 -0.024 0.000 1.023 567 L CA -2.482 52.343 54.840 -0.024 0.000 0.819 567 L CB 1.251 43.292 42.059 -0.030 0.000 1.212 567 L HN -0.016 nan 8.230 nan 0.000 0.420 568 P HA 0.152 nan 4.420 nan 0.000 0.271 568 P C -0.369 176.911 177.300 -0.033 0.000 1.216 568 P CA -0.288 62.798 63.100 -0.024 0.000 0.771 568 P CB 1.327 33.015 31.700 -0.019 0.000 0.864 569 A N 3.680 126.479 122.820 -0.035 0.000 2.406 569 A HA 0.221 4.520 4.320 -0.034 0.000 0.243 569 A C 0.239 177.789 177.584 -0.056 0.000 1.082 569 A CA -0.524 51.484 52.037 -0.049 0.000 0.786 569 A CB -0.229 18.742 19.000 -0.049 0.000 1.029 569 A HN 0.654 nan 8.150 nan 0.000 0.495 570 L N 1.329 122.503 121.223 -0.082 0.000 2.513 570 L HA 0.101 4.421 4.340 -0.034 0.000 0.272 570 L C 0.212 177.031 176.870 -0.086 0.000 1.187 570 L CA 0.276 55.057 54.840 -0.099 0.000 0.895 570 L CB -0.241 41.720 42.059 -0.162 0.000 1.147 570 L HN 0.696 nan 8.230 nan 0.000 0.483 571 N N 5.104 123.783 118.700 -0.034 0.000 2.406 571 N HA 0.156 4.876 4.740 -0.034 0.000 0.251 571 N C 0.095 175.638 175.510 0.055 0.000 1.069 571 N CA -0.053 53.002 53.050 0.008 0.000 0.947 571 N CB 0.419 38.932 38.487 0.044 0.000 1.111 571 N HN 0.802 nan 8.380 nan 0.000 0.497 572 L N 2.639 123.861 121.223 -0.003 0.000 2.653 572 L HA 0.219 4.538 4.340 -0.034 0.000 0.231 572 L C 1.906 178.943 176.870 0.277 0.000 1.153 572 L CA -0.129 54.742 54.840 0.053 0.000 0.933 572 L CB -0.186 41.736 42.059 -0.228 0.000 1.175 572 L HN 0.554 nan 8.230 nan 0.000 0.473 573 A N 0.741 123.673 122.820 0.187 0.000 1.917 573 A HA -0.257 4.042 4.320 -0.034 0.000 0.219 573 A C 2.448 180.131 177.584 0.166 0.000 1.182 573 A CA 2.268 54.384 52.037 0.132 0.000 0.633 573 A CB -0.534 18.513 19.000 0.079 0.000 0.819 573 A HN 0.537 nan 8.150 nan 0.000 0.448 574 S N -2.281 113.550 115.700 0.218 0.000 2.555 574 S HA -0.098 4.351 4.470 -0.034 0.000 0.230 574 S C 1.420 176.025 174.600 0.008 0.000 0.978 574 S CA 0.380 58.618 58.200 0.062 0.000 0.934 574 S CB -0.578 62.582 63.200 -0.067 0.000 0.766 574 S HN 0.725 nan 8.310 nan 0.000 0.533 575 W N 1.929 123.250 121.300 0.035 0.000 3.139 575 W HA 0.298 4.938 4.660 -0.035 0.000 0.260 575 W C 1.020 177.509 176.519 -0.050 0.000 1.312 575 W CA -0.656 56.730 57.345 0.067 0.000 1.606 575 W CB -0.016 29.492 29.460 0.081 0.000 1.118 575 W HN 0.279 nan 8.180 nan 0.000 0.675 576 R N 2.632 123.184 120.500 0.088 0.000 2.404 576 R HA -0.040 4.279 4.340 -0.034 0.000 0.315 576 R C -0.015 176.269 176.300 -0.027 0.000 1.032 576 R CA 0.416 56.484 56.100 -0.053 0.000 0.992 576 R CB 0.187 30.467 30.300 -0.032 0.000 0.959 576 R HN -0.057 nan 8.270 nan 0.000 0.428 577 E N 3.646 123.807 120.200 -0.065 0.000 2.217 577 E HA 0.216 4.545 4.350 -0.034 0.000 0.279 577 E C -0.510 176.101 176.600 0.019 0.000 1.068 577 E CA -0.270 56.163 56.400 0.055 0.000 0.882 577 E CB 0.750 30.558 29.700 0.179 0.000 1.039 577 E HN 0.763 nan 8.360 nan 0.000 0.418 578 A N 0.000 122.837 122.820 0.028 0.000 2.254 578 A HA 0.000 4.299 4.320 -0.034 0.000 0.244 578 A CA 0.000 52.046 52.037 0.015 0.000 0.836 578 A CB 0.000 19.008 19.000 0.013 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486