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 1d7w_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 0.000 176.086 176.094 -0.013 0.000 1.182 113 V CA 0.000 62.303 62.300 0.006 0.000 1.235 113 V CB 0.000 31.837 31.823 0.022 0.000 1.184 114 N N 0.063 118.764 118.700 0.001 0.000 2.497 114 N HA -0.176 4.541 4.740 -0.039 0.000 0.289 114 N C 0.329 175.740 175.510 -0.164 0.000 1.565 114 N CA 0.885 53.925 53.050 -0.017 0.000 0.887 114 N CB -0.724 37.773 38.487 0.016 0.000 0.952 114 N HN 0.761 nan 8.380 nan 0.000 0.465 115 c N 2.501 120.819 118.600 -0.469 0.000 2.472 115 c HA 0.003 4.549 4.570 -0.039 0.000 0.278 115 c C 2.046 175.882 174.090 -0.423 0.000 1.447 115 c CA 0.298 56.225 56.329 -0.669 0.000 1.773 115 c CB -0.593 41.016 42.510 -1.501 0.000 1.793 115 c HN 0.666 nan 8.230 nan 0.000 0.544 116 E N 0.429 120.494 120.200 -0.225 0.000 2.400 116 E HA -0.066 4.261 4.350 -0.039 0.000 0.195 116 E C 2.031 178.614 176.600 -0.027 0.000 1.012 116 E CA 1.321 57.694 56.400 -0.044 0.000 0.875 116 E CB 0.134 29.891 29.700 0.094 0.000 0.859 116 E HN 0.815 nan 8.360 nan 0.000 0.498 117 T N -2.343 112.189 114.554 -0.038 0.000 2.985 117 T HA 0.105 4.432 4.350 -0.039 0.000 0.254 117 T C 0.721 175.403 174.700 -0.030 0.000 1.021 117 T CA -0.077 62.010 62.100 -0.022 0.000 0.957 117 T CB 0.485 69.348 68.868 -0.008 0.000 1.047 117 T HN 0.029 nan 8.240 nan 0.000 0.511 118 S N -1.022 114.649 115.700 -0.048 0.000 2.667 118 S HA 0.563 5.009 4.470 -0.039 0.000 0.292 118 S C 0.034 174.604 174.600 -0.050 0.000 1.126 118 S CA -0.747 57.428 58.200 -0.041 0.000 0.881 118 S CB 1.512 64.691 63.200 -0.034 0.000 1.132 118 S HN 0.200 nan 8.310 nan 0.000 0.492 119 c N 1.539 120.117 118.600 -0.037 0.000 2.881 119 c HA 0.446 4.992 4.570 -0.039 0.000 0.290 119 c C 0.311 174.386 174.090 -0.024 0.000 1.362 119 c CA -0.388 55.919 56.329 -0.036 0.000 1.757 119 c CB -1.209 41.281 42.510 -0.033 0.000 2.265 119 c HN 0.660 nan 8.230 nan 0.000 0.600 120 V N 2.231 122.133 119.914 -0.021 0.000 2.529 120 V HA 0.031 4.128 4.120 -0.039 0.000 0.292 120 V C 0.502 176.601 176.094 0.008 0.000 1.028 120 V CA 0.580 62.876 62.300 -0.006 0.000 1.074 120 V CB 0.713 32.532 31.823 -0.007 0.000 0.958 120 V HN 0.517 nan 8.190 nan 0.000 0.481 121 Q N 5.992 125.808 119.800 0.028 0.000 2.566 121 Q HA 0.324 4.640 4.340 -0.039 0.000 0.221 121 Q C -0.251 175.782 176.000 0.055 0.000 1.195 121 Q CA -0.326 55.515 55.803 0.064 0.000 0.967 121 Q CB 0.332 29.126 28.738 0.093 0.000 1.337 121 Q HN 0.888 nan 8.270 nan 0.000 0.553 122 Q N 2.239 122.069 119.800 0.049 0.000 2.377 122 Q HA 0.573 4.889 4.340 -0.039 0.000 0.279 122 Q C -2.893 173.136 176.000 0.048 0.000 1.049 122 Q CA -2.457 53.369 55.803 0.038 0.000 0.825 122 Q CB 1.739 30.491 28.738 0.024 0.000 1.401 122 Q HN 0.228 nan 8.270 nan 0.000 0.404 123 P HA -0.015 nan 4.420 nan 0.000 0.263 123 P C -2.073 175.266 177.300 0.065 0.000 1.175 123 P CA -0.343 62.792 63.100 0.060 0.000 0.761 123 P CB 0.220 31.946 31.700 0.044 0.000 0.794 124 P HA 0.154 nan 4.420 nan 0.000 0.254 124 P C -0.852 176.547 177.300 0.165 0.000 1.620 124 P CA -0.035 63.146 63.100 0.135 0.000 1.050 124 P CB -0.045 31.758 31.700 0.172 0.000 1.539 125 c N 0.292 118.957 118.600 0.107 0.000 2.405 125 c HA 0.505 5.052 4.570 -0.039 0.000 0.365 125 c C 0.323 174.587 174.090 0.290 0.000 1.233 125 c CA -0.342 56.055 56.329 0.113 0.000 2.230 125 c CB -0.469 42.024 42.510 -0.029 0.000 2.443 125 c HN 0.317 nan 8.230 nan 0.000 0.556 126 F N 4.433 124.496 119.950 0.188 0.000 2.627 126 F HA 0.355 4.852 4.527 -0.050 0.000 0.344 126 F C -2.329 173.466 175.800 -0.008 0.000 1.505 126 F CA -3.018 55.034 58.000 0.087 0.000 1.111 126 F CB 0.261 39.307 39.000 0.077 0.000 1.585 126 F HN 0.406 nan 8.300 nan 0.000 0.582 127 P HA -0.007 nan 4.420 nan 0.000 0.265 127 P C -0.329 176.743 177.300 -0.379 0.000 1.187 127 P CA -0.011 62.998 63.100 -0.152 0.000 0.766 127 P CB 1.121 32.777 31.700 -0.074 0.000 0.820 128 L N 3.644 124.661 121.223 -0.344 0.000 2.410 128 L HA 0.123 4.439 4.340 -0.039 0.000 0.273 128 L C 1.323 178.065 176.870 -0.213 0.000 1.144 128 L CA 0.632 55.262 54.840 -0.351 0.000 0.863 128 L CB -0.544 41.360 42.059 -0.258 0.000 1.140 128 L HN 0.260 nan 8.230 nan 0.000 0.463 129 K N 3.334 123.614 120.400 -0.201 0.000 2.237 129 K HA 0.386 4.683 4.320 -0.039 0.000 0.270 129 K C -0.470 176.068 176.600 -0.103 0.000 1.015 129 K CA -0.456 55.757 56.287 -0.123 0.000 0.949 129 K CB 0.770 33.211 32.500 -0.099 0.000 0.976 129 K HN 0.325 nan 8.250 nan 0.000 0.472 130 I N 4.861 125.386 120.570 -0.075 0.000 2.359 130 I HA 0.247 4.394 4.170 -0.039 0.000 0.294 130 I C -1.851 174.234 176.117 -0.055 0.000 0.987 130 I CA -2.993 58.269 61.300 -0.064 0.000 1.225 130 I CB 0.717 38.686 38.000 -0.052 0.000 1.366 130 I HN 0.508 nan 8.210 nan 0.000 0.466 131 P HA 0.335 nan 4.420 nan 0.000 0.274 131 P C -2.776 174.502 177.300 -0.037 0.000 1.231 131 P CA -1.536 61.536 63.100 -0.047 0.000 0.790 131 P CB -0.070 31.599 31.700 -0.052 0.000 0.951 132 P HA 0.084 nan 4.420 nan 0.000 0.269 132 P C -0.170 177.116 177.300 -0.024 0.000 1.215 132 P CA 0.255 63.339 63.100 -0.025 0.000 0.780 132 P CB -0.183 31.503 31.700 -0.022 0.000 0.898 133 N N -1.642 117.046 118.700 -0.021 0.000 2.776 133 N HA -0.188 4.528 4.740 -0.039 0.000 0.250 133 N C -0.163 175.335 175.510 -0.020 0.000 1.112 133 N CA 0.326 53.365 53.050 -0.018 0.000 0.733 133 N CB -1.172 37.305 38.487 -0.017 0.000 1.097 133 N HN 0.603 nan 8.380 nan 0.000 0.558 134 D N 0.910 121.296 120.400 -0.024 0.000 2.443 134 D HA -0.006 4.611 4.640 -0.039 0.000 0.239 134 D C -0.972 175.316 176.300 -0.020 0.000 1.136 134 D CA -1.153 52.832 54.000 -0.025 0.000 0.879 134 D CB 0.937 41.719 40.800 -0.030 0.000 1.195 134 D HN 0.121 nan 8.370 nan 0.000 0.443 135 P HA -0.060 nan 4.420 nan 0.000 0.230 135 P C 0.918 178.210 177.300 -0.013 0.000 1.158 135 P CA 0.836 63.927 63.100 -0.014 0.000 0.769 135 P CB 0.582 32.275 31.700 -0.012 0.000 0.807 136 R N -0.391 120.099 120.500 -0.017 0.000 2.493 136 R HA 0.255 4.571 4.340 -0.039 0.000 0.177 136 R C 0.842 177.133 176.300 -0.016 0.000 0.861 136 R CA 0.034 56.125 56.100 -0.015 0.000 1.083 136 R CB 0.205 30.494 30.300 -0.017 0.000 1.328 136 R HN -0.050 nan 8.270 nan 0.000 0.615 137 I N 3.562 124.119 120.570 -0.021 0.000 2.224 137 I HA 0.125 4.272 4.170 -0.039 0.000 0.293 137 I C 0.421 176.526 176.117 -0.021 0.000 1.155 137 I CA -0.371 60.915 61.300 -0.022 0.000 1.297 137 I CB 1.285 39.268 38.000 -0.029 0.000 1.487 137 I HN 0.090 nan 8.210 nan 0.000 0.564 138 K N 2.653 123.043 120.400 -0.017 0.000 2.209 138 K HA -0.063 4.234 4.320 -0.039 0.000 0.204 138 K C 0.214 176.804 176.600 -0.016 0.000 1.048 138 K CA 0.784 57.062 56.287 -0.016 0.000 0.940 138 K CB -0.422 32.070 32.500 -0.012 0.000 0.729 138 K HN 0.485 nan 8.250 nan 0.000 0.451 139 N N 2.063 120.753 118.700 -0.017 0.000 2.415 139 N HA 0.013 4.730 4.740 -0.039 0.000 0.250 139 N C 0.759 176.257 175.510 -0.022 0.000 1.127 139 N CA -0.006 53.033 53.050 -0.017 0.000 0.945 139 N CB 0.913 39.391 38.487 -0.016 0.000 1.196 139 N HN 0.102 nan 8.380 nan 0.000 0.499 140 Q N 2.064 121.851 119.800 -0.021 0.000 2.248 140 Q HA -0.181 4.136 4.340 -0.039 0.000 0.208 140 Q C 1.279 177.264 176.000 -0.027 0.000 0.984 140 Q CA 1.335 57.123 55.803 -0.025 0.000 0.875 140 Q CB 0.106 28.831 28.738 -0.021 0.000 0.910 140 Q HN 0.773 nan 8.270 nan 0.000 0.433 141 A N 0.082 122.888 122.820 -0.023 0.000 2.178 141 A HA -0.024 4.273 4.320 -0.039 0.000 0.211 141 A C 0.792 178.360 177.584 -0.026 0.000 1.157 141 A CA 0.115 52.139 52.037 -0.023 0.000 0.780 141 A CB 0.017 19.007 19.000 -0.017 0.000 0.828 141 A HN 0.350 nan 8.150 nan 0.000 0.476 142 D N -0.260 120.124 120.400 -0.028 0.000 2.274 142 D HA 0.289 4.905 4.640 -0.039 0.000 0.256 142 D C 0.346 176.621 176.300 -0.040 0.000 1.274 142 D CA 0.940 54.922 54.000 -0.030 0.000 0.998 142 D CB 0.695 41.479 40.800 -0.026 0.000 1.139 142 D HN 0.671 nan 8.370 nan 0.000 0.540 143 c N -1.821 116.753 118.600 -0.044 0.000 3.216 143 c HA 0.608 5.155 4.570 -0.039 0.000 0.346 143 c C -0.871 173.188 174.090 -0.052 0.000 1.384 143 c CA -1.098 55.196 56.329 -0.059 0.000 1.208 143 c CB -0.260 42.211 42.510 -0.066 0.000 1.483 143 c HN 0.471 nan 8.230 nan 0.000 0.453 144 I N 2.044 122.576 120.570 -0.063 0.000 2.354 144 I HA 0.425 4.571 4.170 -0.039 0.000 0.292 144 I C -2.234 173.874 176.117 -0.015 0.000 0.989 144 I CA -1.890 59.386 61.300 -0.040 0.000 1.188 144 I CB 1.799 39.768 38.000 -0.052 0.000 1.342 144 I HN 0.460 nan 8.210 nan 0.000 0.457 145 P HA -0.005 nan 4.420 nan 0.000 0.263 145 P C -1.086 176.284 177.300 0.117 0.000 1.175 145 P CA 0.497 63.604 63.100 0.012 0.000 0.761 145 P CB 0.176 31.888 31.700 0.021 0.000 0.794 146 F N 3.961 123.846 119.950 -0.109 0.000 2.651 146 F HA 0.437 4.952 4.527 -0.020 0.000 0.329 146 F C -1.694 174.104 175.800 -0.003 0.000 1.186 146 F CA -0.761 57.236 58.000 -0.005 0.000 1.046 146 F CB 0.841 39.808 39.000 -0.054 0.000 1.296 146 F HN 0.066 nan 8.300 nan 0.000 0.497 147 F N 5.346 125.145 119.950 -0.252 0.000 2.420 147 F HA 0.558 5.062 4.527 -0.038 0.000 0.342 147 F C 0.674 176.345 175.800 -0.214 0.000 1.113 147 F CA -0.655 57.278 58.000 -0.111 0.000 1.059 147 F CB 1.184 40.114 39.000 -0.116 0.000 1.128 147 F HN 0.270 nan 8.300 nan 0.000 0.475 148 R N 1.796 122.486 120.500 0.317 0.000 2.623 148 R HA 0.196 4.512 4.340 -0.039 0.000 0.271 148 R C 0.395 176.800 176.300 0.175 0.000 1.043 148 R CA -0.226 56.076 56.100 0.337 0.000 1.083 148 R CB 0.560 31.043 30.300 0.306 0.000 0.974 148 R HN 0.657 nan 8.270 nan 0.000 0.436 152 A N 0.691 123.498 122.820 -0.022 0.000 1.940 152 A HA -0.006 4.290 4.320 -0.039 0.000 0.219 152 A C 0.992 178.573 177.584 -0.005 0.000 1.176 152 A CA 1.754 53.783 52.037 -0.013 0.000 0.631 152 A CB -0.442 18.550 19.000 -0.014 0.000 0.814 152 A HN 0.729 nan 8.150 nan 0.000 0.446 153 C N 1.172 120.469 119.300 -0.005 0.000 2.816 153 C HA 0.556 4.993 4.460 -0.039 0.000 0.255 153 C C -2.826 172.164 174.990 0.001 0.000 1.141 153 C CA -2.574 56.444 59.018 -0.001 0.000 1.554 153 C CB -0.736 27.003 27.740 -0.000 0.000 1.778 153 C HN 0.297 nan 8.230 nan 0.000 0.429 154 P HA 0.187 nan 4.420 nan 0.000 0.260 154 P C 0.978 178.282 177.300 0.006 0.000 1.172 154 P CA 1.967 65.070 63.100 0.006 0.000 0.760 154 P CB 0.285 31.989 31.700 0.007 0.000 0.773 155 G N 2.212 111.015 108.800 0.006 0.000 2.187 155 G HA2 -0.291 3.646 3.960 -0.039 0.000 0.261 155 G HA3 -0.291 3.646 3.960 -0.039 0.000 0.261 155 G C 0.490 175.392 174.900 0.003 0.000 1.000 155 G CA 0.335 45.438 45.100 0.005 0.000 0.718 155 G HN 0.771 nan 8.290 nan 0.000 0.519 156 S N -0.538 115.164 115.700 0.002 0.000 2.564 156 S HA 0.441 4.887 4.470 -0.039 0.000 0.278 156 S C 0.895 175.495 174.600 0.000 0.000 1.333 156 S CA -0.119 58.082 58.200 0.001 0.000 1.048 156 S CB 0.558 63.758 63.200 0.001 0.000 0.900 156 S HN 0.267 nan 8.310 nan 0.000 0.505 157 N N 3.909 122.610 118.700 0.001 0.000 2.389 157 N HA 0.400 5.116 4.740 -0.039 0.000 0.260 157 N C 0.141 175.651 175.510 0.000 0.000 1.191 157 N CA 0.053 53.103 53.050 -0.000 0.000 0.885 157 N CB 0.095 38.582 38.487 0.000 0.000 1.162 157 N HN 0.628 nan 8.380 nan 0.000 0.512 158 I N -1.335 119.236 120.570 0.001 0.000 4.193 158 I HA 0.008 4.154 4.170 -0.039 0.000 0.287 158 I C 0.536 176.653 176.117 0.001 0.000 1.175 158 I CA 0.266 61.566 61.300 0.001 0.000 1.320 158 I CB 0.291 38.292 38.000 0.002 0.000 1.523 158 I HN 0.007 nan 8.210 nan 0.000 0.450 159 T N 1.419 115.974 114.554 0.001 0.000 2.898 159 T HA 0.392 4.719 4.350 -0.039 0.000 0.301 159 T C -0.039 174.661 174.700 0.000 0.000 1.049 159 T CA -0.245 61.856 62.100 0.001 0.000 1.095 159 T CB 0.830 69.699 68.868 0.001 0.000 0.976 159 T HN 0.050 nan 8.240 nan 0.000 0.539 160 I N 2.215 122.786 120.570 0.001 0.000 2.352 160 I HA 0.242 4.389 4.170 -0.039 0.000 0.290 160 I C 1.246 177.362 176.117 -0.001 0.000 1.036 160 I CA -0.767 60.533 61.300 0.001 0.000 1.336 160 I CB 0.600 38.603 38.000 0.005 0.000 1.407 160 I HN 0.676 nan 8.210 nan 0.000 0.497 161 R N 5.083 125.580 120.500 -0.005 0.000 2.523 161 R HA -0.048 4.268 4.340 -0.039 0.000 0.281 161 R C -0.516 175.772 176.300 -0.021 0.000 0.969 161 R CA 0.573 56.666 56.100 -0.013 0.000 1.093 161 R CB 0.244 30.536 30.300 -0.014 0.000 0.917 161 R HN 0.638 nan 8.270 nan 0.000 0.408 162 N N 1.872 120.551 118.700 -0.035 0.000 2.405 162 N HA 0.234 4.951 4.740 -0.039 0.000 0.285 162 N C -1.592 173.860 175.510 -0.097 0.000 1.262 162 N CA -0.632 52.385 53.050 -0.056 0.000 0.773 162 N CB 1.836 40.308 38.487 -0.026 0.000 1.490 162 N HN 0.471 nan 8.380 nan 0.000 0.486 163 Q N 0.174 119.880 119.800 -0.156 0.000 2.194 163 Q HA 0.631 4.948 4.340 -0.039 0.000 0.245 163 Q C -0.485 175.472 176.000 -0.072 0.000 0.993 163 Q CA -0.387 55.309 55.803 -0.179 0.000 0.930 163 Q CB 1.608 30.080 28.738 -0.442 0.000 1.238 163 Q HN 0.530 nan 8.270 nan 0.000 0.486 164 I N 0.970 121.516 120.570 -0.039 0.000 2.441 164 I HA 0.331 4.478 4.170 -0.039 0.000 0.295 164 I C -0.538 175.591 176.117 0.019 0.000 0.994 164 I CA -0.987 60.309 61.300 -0.006 0.000 1.144 164 I CB 1.644 39.643 38.000 -0.003 0.000 1.314 164 I HN 0.432 nan 8.210 nan 0.000 0.445 165 N N 4.011 122.723 118.700 0.020 0.000 2.426 165 N HA 0.346 5.063 4.740 -0.039 0.000 0.257 165 N C 0.365 175.891 175.510 0.026 0.000 1.002 165 N CA -0.176 52.892 53.050 0.029 0.000 0.942 165 N CB 1.887 40.383 38.487 0.014 0.000 1.112 165 N HN 0.750 nan 8.380 nan 0.000 0.499 166 A N 4.332 127.173 122.820 0.035 0.000 2.169 166 A HA 0.198 4.495 4.320 -0.039 0.000 0.212 166 A C 0.680 178.290 177.584 0.044 0.000 1.153 166 A CA 0.520 52.578 52.037 0.035 0.000 0.756 166 A CB -0.068 18.953 19.000 0.034 0.000 0.813 166 A HN 0.617 nan 8.150 nan 0.000 0.471 167 L N -0.497 120.754 121.223 0.047 0.000 2.313 167 L HA 0.398 4.715 4.340 -0.039 0.000 0.268 167 L C 0.588 177.483 176.870 0.043 0.000 1.010 167 L CA -0.822 54.053 54.840 0.058 0.000 0.814 167 L CB 1.612 43.712 42.059 0.069 0.000 1.304 167 L HN 0.190 nan 8.230 nan 0.000 0.441 168 T N -2.666 111.931 114.554 0.070 0.000 2.851 168 T HA 0.068 4.395 4.350 -0.039 0.000 0.298 168 T C 1.140 175.820 174.700 -0.032 0.000 0.977 168 T CA -0.154 61.983 62.100 0.062 0.000 1.126 168 T CB 1.218 70.207 68.868 0.202 0.000 0.916 168 T HN 0.767 nan 8.240 nan 0.000 0.529 169 S N 2.748 118.306 115.700 -0.237 0.000 2.402 169 S HA -0.006 4.440 4.470 -0.039 0.000 0.229 169 S C 0.508 174.927 174.600 -0.302 0.000 1.021 169 S CA -0.133 57.867 58.200 -0.332 0.000 0.974 169 S CB -0.913 61.995 63.200 -0.485 0.000 0.800 169 S HN 0.645 nan 8.310 nan 0.000 0.484 170 F N 2.145 122.140 119.950 0.075 0.000 2.595 170 F HA 0.239 4.743 4.527 -0.038 0.000 0.359 170 F C 0.682 176.576 175.800 0.157 0.000 1.147 170 F CA -0.961 57.116 58.000 0.129 0.000 1.341 170 F CB 0.221 39.310 39.000 0.149 0.000 1.104 170 F HN -0.161 nan 8.300 nan 0.000 0.603 171 V N 3.291 123.460 119.914 0.424 0.000 2.242 171 V HA 0.058 4.154 4.120 -0.039 0.000 0.242 171 V C 0.014 176.303 176.094 0.327 0.000 1.240 171 V CA 0.122 62.652 62.300 0.382 0.000 1.211 171 V CB -0.859 31.281 31.823 0.530 0.000 1.338 171 V HN 0.792 nan 8.190 nan 0.000 0.499 172 D N 2.818 123.379 120.400 0.270 0.000 2.582 172 D HA 0.260 4.877 4.640 -0.039 0.000 0.246 172 D C 0.873 177.298 176.300 0.208 0.000 1.334 172 D CA 0.104 54.228 54.000 0.207 0.000 0.805 172 D CB 0.323 41.243 40.800 0.201 0.000 1.087 172 D HN 0.578 nan 8.370 nan 0.000 0.499 173 A N 0.918 123.864 122.820 0.210 0.000 2.783 173 A HA -0.248 4.048 4.320 -0.039 0.000 0.292 173 A C 1.722 179.462 177.584 0.259 0.000 1.495 173 A CA 1.172 53.336 52.037 0.212 0.000 0.787 173 A CB -2.586 16.570 19.000 0.261 0.000 1.017 173 A HN 0.799 nan 8.150 nan 0.000 0.516 174 S N -0.502 115.333 115.700 0.224 0.000 2.507 174 S HA -0.121 4.326 4.470 -0.039 0.000 0.235 174 S C 1.760 176.456 174.600 0.159 0.000 0.988 174 S CA 1.250 59.579 58.200 0.216 0.000 0.944 174 S CB -0.476 62.833 63.200 0.182 0.000 0.762 174 S HN 1.454 nan 8.310 nan 0.000 0.526 175 M N 0.730 120.409 119.600 0.131 0.000 2.557 175 M HA 0.154 4.610 4.480 -0.039 0.000 0.259 175 M C 1.440 177.835 176.300 0.158 0.000 1.086 175 M CA 0.899 56.297 55.300 0.162 0.000 1.096 175 M CB -1.285 31.394 32.600 0.132 0.000 1.424 175 M HN 0.221 nan 8.290 nan 0.000 0.488 176 V N -0.200 119.701 119.914 -0.023 0.000 2.581 176 V HA -0.105 3.991 4.120 -0.039 0.000 0.240 176 V C 1.780 177.639 176.094 -0.391 0.000 1.054 176 V CA 1.157 63.287 62.300 -0.282 0.000 1.076 176 V CB -0.800 30.628 31.823 -0.658 0.000 0.748 176 V HN 0.298 nan 8.190 nan 0.000 0.474 177 Y N 0.819 121.157 120.300 0.062 0.000 2.509 177 Y HA 0.543 5.069 4.550 -0.039 0.000 0.270 177 Y C 1.392 177.344 175.900 0.086 0.000 1.103 177 Y CA 0.380 58.524 58.100 0.075 0.000 1.278 177 Y CB -0.057 38.441 38.460 0.064 0.000 1.087 177 Y HN 0.348 nan 8.280 nan 0.000 0.542 178 G N -0.337 108.573 108.800 0.184 0.000 2.699 178 G HA2 -0.139 3.797 3.960 -0.039 0.000 0.686 178 G HA3 -0.139 3.797 3.960 -0.039 0.000 0.686 178 G C 0.209 175.195 174.900 0.142 0.000 1.301 178 G CA -0.213 44.970 45.100 0.137 0.000 0.816 178 G HN 0.043 nan 8.290 nan 0.000 0.595 179 S N 0.324 116.088 115.700 0.108 0.000 2.629 179 S HA 0.340 4.786 4.470 -0.039 0.000 0.236 179 S C 0.344 174.990 174.600 0.076 0.000 1.010 179 S CA 0.450 58.709 58.200 0.100 0.000 0.981 179 S CB 0.470 63.726 63.200 0.093 0.000 0.919 179 S HN 0.612 nan 8.310 nan 0.000 0.514 180 E N 0.530 120.770 120.200 0.066 0.000 2.314 180 E HA 0.298 4.624 4.350 -0.039 0.000 0.272 180 E C -0.134 176.492 176.600 0.042 0.000 0.884 180 E CA -0.653 55.775 56.400 0.048 0.000 0.753 180 E CB 1.401 31.123 29.700 0.037 0.000 1.213 180 E HN -0.159 nan 8.360 nan 0.000 0.432 181 E N 1.315 121.533 120.200 0.030 0.000 2.072 181 E HA -0.068 4.258 4.350 -0.039 0.000 0.191 181 E C -0.998 175.607 176.600 0.009 0.000 0.985 181 E CA 1.178 57.589 56.400 0.019 0.000 0.801 181 E CB -0.933 28.772 29.700 0.009 0.000 0.750 181 E HN 0.360 nan 8.360 nan 0.000 0.452 182 P HA -0.159 nan 4.420 nan 0.000 0.213 182 P C 1.768 179.072 177.300 0.007 0.000 1.170 182 P CA 0.848 63.950 63.100 0.003 0.000 0.898 182 P CB -0.132 31.571 31.700 0.004 0.000 0.787 183 L N -0.173 121.060 121.223 0.017 0.000 2.013 183 L HA -0.197 4.119 4.340 -0.039 0.000 0.212 183 L C 2.235 179.124 176.870 0.032 0.000 1.073 183 L CA 2.364 57.220 54.840 0.026 0.000 0.753 183 L CB -1.628 40.452 42.059 0.036 0.000 0.890 183 L HN -0.091 nan 8.230 nan 0.000 0.432 184 A N -0.599 122.246 122.820 0.043 0.000 1.883 184 A HA -0.288 4.009 4.320 -0.039 0.000 0.217 184 A C 2.542 180.123 177.584 -0.004 0.000 1.186 184 A CA 2.100 54.173 52.037 0.061 0.000 0.624 184 A CB -0.673 18.375 19.000 0.080 0.000 0.822 184 A HN 0.516 nan 8.150 nan 0.000 0.444 185 R N -0.541 119.939 120.500 -0.034 0.000 2.092 185 R HA -0.088 4.228 4.340 -0.039 0.000 0.231 185 R C 1.593 177.864 176.300 -0.047 0.000 1.119 185 R CA 1.417 57.474 56.100 -0.072 0.000 0.970 185 R CB -0.188 30.077 30.300 -0.059 0.000 0.864 185 R HN 0.522 nan 8.270 nan 0.000 0.440 186 N N 0.273 118.963 118.700 -0.017 0.000 2.381 186 N HA -0.102 4.614 4.740 -0.039 0.000 0.182 186 N C 1.337 176.849 175.510 0.003 0.000 1.025 186 N CA 0.865 53.913 53.050 -0.003 0.000 0.888 186 N CB 0.049 38.541 38.487 0.009 0.000 0.965 186 N HN 0.265 nan 8.380 nan 0.000 0.438 187 L N -0.073 121.154 121.223 0.006 0.000 2.418 187 L HA 0.067 4.384 4.340 -0.039 0.000 0.218 187 L C 0.581 177.454 176.870 0.005 0.000 1.125 187 L CA 0.374 55.222 54.840 0.013 0.000 0.835 187 L CB 0.114 42.191 42.059 0.030 0.000 0.953 187 L HN -0.054 nan 8.230 nan 0.000 0.454 188 R N 0.671 121.158 120.500 -0.022 0.000 2.404 188 R HA 0.143 4.459 4.340 -0.039 0.000 0.291 188 R C -0.004 176.286 176.300 -0.018 0.000 1.025 188 R CA -0.628 55.448 56.100 -0.040 0.000 0.991 188 R CB 0.558 30.747 30.300 -0.186 0.000 1.053 188 R HN -0.110 nan 8.270 nan 0.000 0.479 189 N N 3.451 122.161 118.700 0.018 0.000 2.402 189 N HA 0.000 4.717 4.740 -0.039 0.000 0.259 189 N C -0.021 175.495 175.510 0.010 0.000 1.167 189 N CA 0.102 53.166 53.050 0.022 0.000 0.949 189 N CB 0.680 39.195 38.487 0.048 0.000 1.212 189 N HN 0.512 nan 8.380 nan 0.000 0.493 190 M N 1.556 121.152 119.600 -0.006 0.000 2.493 190 M HA 0.102 4.558 4.480 -0.039 0.000 0.244 190 M C 0.895 177.195 176.300 -0.001 0.000 1.182 190 M CA 0.096 55.387 55.300 -0.014 0.000 0.981 190 M CB -0.625 31.956 32.600 -0.030 0.000 1.551 190 M HN 0.296 nan 8.290 nan 0.000 0.476 191 S N 1.803 117.508 115.700 0.009 0.000 2.593 191 S HA 0.042 4.488 4.470 -0.039 0.000 0.217 191 S C 0.452 175.062 174.600 0.016 0.000 0.966 191 S CA 0.107 58.314 58.200 0.011 0.000 0.914 191 S CB -0.189 63.019 63.200 0.013 0.000 0.776 191 S HN 0.745 nan 8.310 nan 0.000 0.523 192 N N -0.652 118.061 118.700 0.021 0.000 3.277 192 N HA 0.164 4.881 4.740 -0.039 0.000 0.278 192 N C -1.257 174.273 175.510 0.034 0.000 1.544 192 N CA -0.801 52.265 53.050 0.027 0.000 0.869 192 N CB 0.326 38.833 38.487 0.032 0.000 1.584 192 N HN -0.294 nan 8.380 nan 0.000 0.564 193 Q N 0.082 119.907 119.800 0.042 0.000 2.286 193 Q HA 0.347 4.664 4.340 -0.039 0.000 0.281 193 Q C 0.152 176.197 176.000 0.075 0.000 0.897 193 Q CA 0.007 55.842 55.803 0.053 0.000 1.023 193 Q CB -0.034 28.735 28.738 0.051 0.000 1.151 193 Q HN 0.603 nan 8.270 nan 0.000 0.445 194 L N -1.138 120.132 121.223 0.079 0.000 2.567 194 L HA 0.167 4.484 4.340 -0.039 0.000 0.225 194 L C 1.062 178.010 176.870 0.130 0.000 1.119 194 L CA 0.324 55.220 54.840 0.093 0.000 0.871 194 L CB 0.072 42.176 42.059 0.076 0.000 1.036 194 L HN 0.436 nan 8.230 nan 0.000 0.459 195 G N 1.500 110.390 108.800 0.149 0.000 2.273 195 G HA2 -0.273 3.663 3.960 -0.039 0.000 0.280 195 G HA3 -0.273 3.663 3.960 -0.039 0.000 0.280 195 G C 0.051 175.177 174.900 0.378 0.000 1.047 195 G CA 0.157 45.403 45.100 0.243 0.000 0.869 195 G HN 0.250 nan 8.290 nan 0.000 0.502 196 L N -1.115 120.274 121.223 0.277 0.000 2.400 196 L HA 0.663 4.980 4.340 -0.039 0.000 0.264 196 L C 1.179 178.204 176.870 0.258 0.000 1.061 196 L CA -1.241 53.794 54.840 0.326 0.000 0.799 196 L CB 0.956 43.126 42.059 0.185 0.000 1.240 196 L HN 0.018 nan 8.230 nan 0.000 0.461 197 L N 1.266 122.613 121.223 0.206 0.000 2.350 197 L HA 0.425 4.742 4.340 -0.039 0.000 0.275 197 L C 0.519 177.421 176.870 0.053 0.000 1.099 197 L CA -0.509 54.364 54.840 0.055 0.000 0.808 197 L CB 1.328 43.353 42.059 -0.057 0.000 1.149 197 L HN 0.701 nan 8.230 nan 0.000 0.442 198 A N 3.020 125.856 122.820 0.027 0.000 2.531 198 A HA 0.417 4.714 4.320 -0.039 0.000 0.236 198 A C -0.129 177.462 177.584 0.011 0.000 1.062 198 A CA -0.218 51.832 52.037 0.021 0.000 0.760 198 A CB 0.173 19.183 19.000 0.016 0.000 0.995 198 A HN 0.580 nan 8.150 nan 0.000 0.501 199 V N 0.951 120.870 119.914 0.008 0.000 2.960 199 V HA 0.551 4.648 4.120 -0.039 0.000 0.315 199 V C 0.092 176.175 176.094 -0.018 0.000 1.087 199 V CA -1.230 61.065 62.300 -0.009 0.000 0.982 199 V CB 1.449 33.269 31.823 -0.005 0.000 1.039 199 V HN 0.921 nan 8.190 nan 0.000 0.437 200 N N 2.281 120.955 118.700 -0.044 0.000 2.359 200 N HA 0.020 4.737 4.740 -0.039 0.000 0.261 200 N C 0.766 176.248 175.510 -0.048 0.000 1.267 200 N CA 0.252 53.253 53.050 -0.082 0.000 0.864 200 N CB 0.619 39.022 38.487 -0.140 0.000 1.063 200 N HN 0.751 nan 8.380 nan 0.000 0.474 201 Q N 2.488 122.266 119.800 -0.037 0.000 2.360 201 Q HA 0.089 4.405 4.340 -0.039 0.000 0.202 201 Q C 0.766 176.721 176.000 -0.076 0.000 0.915 201 Q CA 0.473 56.257 55.803 -0.032 0.000 0.943 201 Q CB 0.457 29.190 28.738 -0.007 0.000 1.064 201 Q HN 0.630 nan 8.270 nan 0.000 0.511 202 R N -1.111 119.313 120.500 -0.126 0.000 2.257 202 R HA 0.245 4.562 4.340 -0.039 0.000 0.195 202 R C -0.200 175.714 176.300 -0.644 0.000 0.921 202 R CA 0.427 56.310 56.100 -0.361 0.000 1.069 202 R CB 0.900 31.002 30.300 -0.329 0.000 1.115 202 R HN 0.014 nan 8.270 nan 0.000 0.571 203 F N -0.109 119.842 119.950 0.001 0.000 2.601 203 F HA 0.418 4.921 4.527 -0.039 0.000 0.309 203 F C -0.236 175.557 175.800 -0.010 0.000 1.089 203 F CA -0.854 57.158 58.000 0.020 0.000 0.940 203 F CB 2.011 41.047 39.000 0.061 0.000 1.273 203 F HN -0.324 nan 8.300 nan 0.000 0.450 204 Q N 0.279 120.202 119.800 0.206 0.000 2.458 204 Q HA 0.360 4.677 4.340 -0.039 0.000 0.282 204 Q C -1.766 174.293 176.000 0.097 0.000 1.106 204 Q CA -1.039 54.827 55.803 0.105 0.000 0.814 204 Q CB 2.699 31.472 28.738 0.058 0.000 1.425 204 Q HN 0.517 nan 8.270 nan 0.000 0.437 205 D N 1.502 121.930 120.400 0.045 0.000 2.477 205 D HA 0.148 4.765 4.640 -0.039 0.000 0.239 205 D C -0.782 175.525 176.300 0.012 0.000 1.102 205 D CA -0.206 53.807 54.000 0.022 0.000 0.901 205 D CB -0.110 40.685 40.800 -0.008 0.000 1.026 205 D HN 0.511 nan 8.370 nan 0.000 0.515 206 N N 3.134 121.846 118.700 0.021 0.000 2.716 206 N HA -0.203 4.514 4.740 -0.039 0.000 0.250 206 N C 1.007 176.523 175.510 0.011 0.000 1.033 206 N CA 1.373 54.431 53.050 0.013 0.000 0.727 206 N CB -1.173 37.315 38.487 0.001 0.000 0.950 206 N HN 0.818 nan 8.380 nan 0.000 0.541 207 G N -1.451 107.359 108.800 0.018 0.000 2.175 207 G HA2 -0.337 3.600 3.960 -0.039 0.000 0.244 207 G HA3 -0.337 3.600 3.960 -0.039 0.000 0.244 207 G C 0.169 175.073 174.900 0.008 0.000 0.982 207 G CA 0.528 45.636 45.100 0.013 0.000 0.641 207 G HN 0.568 nan 8.290 nan 0.000 0.527 208 R N 0.296 120.798 120.500 0.004 0.000 2.758 208 R HA 0.748 5.065 4.340 -0.039 0.000 0.265 208 R C 0.516 176.812 176.300 -0.008 0.000 1.016 208 R CA -0.204 55.893 56.100 -0.005 0.000 1.040 208 R CB 1.224 31.517 30.300 -0.013 0.000 1.152 208 R HN 0.489 nan 8.270 nan 0.000 0.503 209 A N 2.198 125.008 122.820 -0.016 0.000 2.462 209 A HA 0.343 4.640 4.320 -0.039 0.000 0.243 209 A C -0.180 177.369 177.584 -0.058 0.000 1.076 209 A CA -0.081 51.941 52.037 -0.025 0.000 0.773 209 A CB 0.191 19.179 19.000 -0.019 0.000 1.010 209 A HN 0.520 nan 8.150 nan 0.000 0.493 210 L N 1.510 122.692 121.223 -0.068 0.000 2.303 210 L HA 0.454 4.771 4.340 -0.039 0.000 0.266 210 L C -0.188 176.577 176.870 -0.176 0.000 1.011 210 L CA -0.898 53.852 54.840 -0.150 0.000 0.818 210 L CB 1.492 43.493 42.059 -0.095 0.000 1.326 210 L HN 0.621 nan 8.230 nan 0.000 0.435 211 L N 2.870 123.886 121.223 -0.344 0.000 2.461 211 L HA 0.178 4.495 4.340 -0.039 0.000 0.272 211 L C -1.978 174.892 176.870 -0.000 0.000 1.197 211 L CA -1.454 53.260 54.840 -0.210 0.000 0.836 211 L CB 0.117 41.961 42.059 -0.358 0.000 1.105 211 L HN 0.303 nan 8.230 nan 0.000 0.477 212 P HA 0.025 nan 4.420 nan 0.000 0.272 212 P C -0.681 176.730 177.300 0.185 0.000 1.223 212 P CA -0.062 63.062 63.100 0.040 0.000 0.784 212 P CB 0.416 32.148 31.700 0.053 0.000 0.923 213 F N 0.605 120.671 119.950 0.193 0.000 2.459 213 F HA 0.079 4.582 4.527 -0.039 0.000 0.346 213 F C 1.665 177.503 175.800 0.064 0.000 1.128 213 F CA -0.052 58.004 58.000 0.094 0.000 1.268 213 F CB 0.397 39.425 39.000 0.047 0.000 1.161 213 F HN 0.264 nan 8.300 nan 0.000 0.583 214 D N 1.060 121.615 120.400 0.257 0.000 2.423 214 D HA 0.086 4.703 4.640 -0.039 0.000 0.255 214 D C -0.884 175.465 176.300 0.080 0.000 1.174 214 D CA -0.245 53.835 54.000 0.134 0.000 1.008 214 D CB 1.101 41.959 40.800 0.097 0.000 1.101 214 D HN 0.391 nan 8.370 nan 0.000 0.516 215 N N 1.303 120.034 118.700 0.052 0.000 2.790 215 N HA 0.245 4.961 4.740 -0.039 0.000 0.256 215 N C -1.017 174.511 175.510 0.031 0.000 1.409 215 N CA -0.284 52.786 53.050 0.033 0.000 0.799 215 N CB -0.083 38.429 38.487 0.041 0.000 1.170 215 N HN 0.270 nan 8.380 nan 0.000 0.507 216 L N 0.755 121.989 121.223 0.018 0.000 2.448 216 L HA 0.410 4.727 4.340 -0.039 0.000 0.258 216 L C 1.513 178.437 176.870 0.090 0.000 1.104 216 L CA -0.876 53.981 54.840 0.028 0.000 0.800 216 L CB 0.493 42.546 42.059 -0.010 0.000 1.241 216 L HN 0.388 nan 8.230 nan 0.000 0.472 217 H N 0.132 119.168 119.070 -0.057 0.000 2.281 217 H HA 0.002 4.535 4.556 -0.039 0.000 0.310 217 H C -0.116 175.173 175.328 -0.065 0.000 1.052 217 H CA 1.122 57.137 56.048 -0.054 0.000 1.331 217 H CB 0.237 29.969 29.762 -0.050 0.000 1.419 217 H HN 0.457 nan 8.280 nan 0.000 0.518 218 D N 1.293 121.710 120.400 0.028 0.000 2.540 218 D HA 0.059 4.675 4.640 -0.039 0.000 0.251 218 D C -0.563 175.687 176.300 -0.083 0.000 1.159 218 D CA -0.191 53.775 54.000 -0.056 0.000 0.974 218 D CB -0.172 40.594 40.800 -0.057 0.000 0.996 218 D HN 0.305 nan 8.370 nan 0.000 0.512 219 D N 2.566 122.915 120.400 -0.085 0.000 2.570 219 D HA -0.065 4.552 4.640 -0.039 0.000 0.243 219 D C -1.107 175.104 176.300 -0.148 0.000 1.171 219 D CA -0.864 53.071 54.000 -0.109 0.000 0.879 219 D CB 1.489 42.229 40.800 -0.100 0.000 1.143 219 D HN 0.106 nan 8.370 nan 0.000 0.511 220 P HA -0.100 nan 4.420 nan 0.000 0.221 220 P C 1.507 178.704 177.300 -0.172 0.000 1.150 220 P CA 0.464 63.370 63.100 -0.324 0.000 0.800 220 P CB 0.086 31.336 31.700 -0.751 0.000 0.787 221 c N -0.265 118.289 118.600 -0.077 0.000 2.440 221 c HA -0.033 4.514 4.570 -0.039 0.000 0.278 221 c C 3.000 177.094 174.090 0.006 0.000 1.295 221 c CA 0.308 56.665 56.329 0.047 0.000 1.738 221 c CB -1.865 40.669 42.510 0.041 0.000 1.987 221 c HN 0.177 nan 8.230 nan 0.000 0.492 222 L N 0.596 121.777 121.223 -0.069 0.000 2.081 222 L HA -0.196 4.121 4.340 -0.039 0.000 0.212 222 L C 2.432 179.252 176.870 -0.084 0.000 1.080 222 L CA 1.514 56.297 54.840 -0.095 0.000 0.754 222 L CB -0.606 41.385 42.059 -0.113 0.000 0.893 222 L HN 0.426 nan 8.230 nan 0.000 0.433 223 L N -0.661 120.523 121.223 -0.065 0.000 2.275 223 L HA -0.133 4.184 4.340 -0.039 0.000 0.215 223 L C 2.708 179.567 176.870 -0.018 0.000 1.119 223 L CA 1.418 56.226 54.840 -0.053 0.000 0.790 223 L CB -1.052 40.974 42.059 -0.055 0.000 0.919 223 L HN 0.444 nan 8.230 nan 0.000 0.443 224 T N -3.449 111.129 114.554 0.040 0.000 2.951 224 T HA -0.108 4.218 4.350 -0.039 0.000 0.268 224 T C 1.009 175.704 174.700 -0.008 0.000 1.073 224 T CA 0.710 62.886 62.100 0.127 0.000 1.134 224 T CB -0.110 68.950 68.868 0.320 0.000 0.884 224 T HN 0.207 nan 8.240 nan 0.000 0.479 225 N N 0.318 118.872 118.700 -0.243 0.000 2.653 225 N HA 0.278 4.995 4.740 -0.039 0.000 0.261 225 N C 0.471 175.751 175.510 -0.383 0.000 1.216 225 N CA -0.457 52.261 53.050 -0.554 0.000 0.784 225 N CB 1.187 38.759 38.487 -1.525 0.000 1.327 225 N HN 0.142 nan 8.380 nan 0.000 0.539 226 R N 0.182 120.534 120.500 -0.247 0.000 2.091 226 R HA -0.136 4.181 4.340 -0.039 0.000 0.238 226 R C 1.867 178.057 176.300 -0.184 0.000 1.136 226 R CA 2.181 58.173 56.100 -0.179 0.000 0.959 226 R CB 0.012 30.236 30.300 -0.128 0.000 0.856 226 R HN 0.615 nan 8.270 nan 0.000 0.437 227 S N 0.458 116.031 115.700 -0.212 0.000 2.387 227 S HA -0.035 4.412 4.470 -0.039 0.000 0.226 227 S C 2.229 176.721 174.600 -0.180 0.000 1.026 227 S CA 0.810 58.906 58.200 -0.175 0.000 0.972 227 S CB -0.085 63.016 63.200 -0.165 0.000 0.814 227 S HN 0.349 nan 8.310 nan 0.000 0.477 228 A N 1.991 124.647 122.820 -0.274 0.000 2.019 228 A HA 0.060 4.356 4.320 -0.039 0.000 0.219 228 A C 1.352 178.863 177.584 -0.121 0.000 1.164 228 A CA 0.986 52.896 52.037 -0.211 0.000 0.644 228 A CB -0.749 18.049 19.000 -0.337 0.000 0.805 228 A HN 0.585 nan 8.150 nan 0.000 0.449 229 R N -1.631 118.781 120.500 -0.147 0.000 3.416 229 R HA -0.145 4.171 4.340 -0.039 0.000 0.263 229 R C -0.937 175.269 176.300 -0.156 0.000 1.053 229 R CA 0.730 56.753 56.100 -0.128 0.000 0.705 229 R CB -1.856 28.390 30.300 -0.090 0.000 1.124 229 R HN 0.397 nan 8.270 nan 0.000 0.444 230 I N 1.952 122.425 120.570 -0.162 0.000 2.307 230 I HA 0.258 4.404 4.170 -0.039 0.000 0.289 230 I C -1.209 174.692 176.117 -0.360 0.000 1.021 230 I CA -2.672 58.462 61.300 -0.276 0.000 1.224 230 I CB 0.752 38.698 38.000 -0.089 0.000 1.376 230 I HN -0.079 nan 8.210 nan 0.000 0.470 231 P HA 0.136 nan 4.420 nan 0.000 0.275 231 P C -0.087 177.012 177.300 -0.335 0.000 1.266 231 P CA -0.339 62.504 63.100 -0.428 0.000 0.793 231 P CB 0.802 32.228 31.700 -0.456 0.000 1.074 232 c N -0.371 118.132 118.600 -0.162 0.000 2.705 232 c HA 0.260 4.806 4.570 -0.039 0.000 0.382 232 c C 0.981 175.050 174.090 -0.034 0.000 1.322 232 c CA -0.024 56.260 56.329 -0.075 0.000 2.290 232 c CB -1.353 41.178 42.510 0.035 0.000 2.650 232 c HN 0.368 nan 8.230 nan 0.000 0.695 233 F N 0.884 120.939 119.950 0.175 0.000 2.370 233 F HA 0.506 5.009 4.527 -0.039 0.000 0.324 233 F C 0.287 176.125 175.800 0.063 0.000 1.116 233 F CA -0.570 57.518 58.000 0.147 0.000 1.123 233 F CB 0.512 39.543 39.000 0.052 0.000 1.238 233 F HN 0.271 nan 8.300 nan 0.000 0.536 234 L N 2.480 123.865 121.223 0.270 0.000 2.272 234 L HA 0.781 5.097 4.340 -0.039 0.000 0.289 234 L C -0.500 176.400 176.870 0.051 0.000 1.032 234 L CA -0.005 54.911 54.840 0.126 0.000 0.810 234 L CB 0.321 42.447 42.059 0.112 0.000 1.205 234 L HN 0.690 nan 8.230 nan 0.000 0.422 235 A N 3.129 125.945 122.820 -0.007 0.000 2.524 235 A HA 0.662 4.959 4.320 -0.039 0.000 0.289 235 A C 0.828 178.406 177.584 -0.010 0.000 1.248 235 A CA -0.115 51.887 52.037 -0.058 0.000 0.712 235 A CB 0.459 19.310 19.000 -0.248 0.000 1.312 235 A HN 0.798 nan 8.150 nan 0.000 0.441 236 G N -0.879 107.932 108.800 0.017 0.000 2.432 236 G HA2 0.099 4.036 3.960 -0.039 0.000 0.219 236 G HA3 0.099 4.036 3.960 -0.039 0.000 0.219 236 G C 0.265 175.215 174.900 0.084 0.000 1.135 236 G CA 1.574 46.710 45.100 0.060 0.000 0.767 236 G HN 0.841 nan 8.290 nan 0.000 0.550 237 D N -1.701 118.757 120.400 0.097 0.000 2.362 237 D HA 0.382 4.999 4.640 -0.039 0.000 0.247 237 D C 1.646 177.968 176.300 0.037 0.000 1.050 237 D CA 0.029 54.089 54.000 0.099 0.000 0.839 237 D CB 1.457 42.367 40.800 0.184 0.000 1.283 237 D HN -0.034 nan 8.370 nan 0.000 0.477 238 T N 0.915 115.499 114.554 0.049 0.000 3.077 238 T HA -0.099 4.228 4.350 -0.039 0.000 0.269 238 T C 1.247 175.986 174.700 0.065 0.000 1.146 238 T CA 0.782 62.908 62.100 0.043 0.000 1.091 238 T CB -0.133 68.758 68.868 0.039 0.000 0.892 238 T HN 0.410 nan 8.240 nan 0.000 0.533 239 R N 1.047 121.592 120.500 0.075 0.000 2.393 239 R HA 0.252 4.568 4.340 -0.039 0.000 0.244 239 R C 2.489 178.825 176.300 0.059 0.000 0.920 239 R CA 0.477 56.639 56.100 0.103 0.000 1.076 239 R CB 0.104 30.479 30.300 0.125 0.000 1.119 239 R HN 0.585 nan 8.270 nan 0.000 0.524 240 S N -0.226 115.437 115.700 -0.061 0.000 2.420 240 S HA -0.157 4.290 4.470 -0.039 0.000 0.237 240 S C 1.558 176.167 174.600 0.015 0.000 1.023 240 S CA 1.587 59.655 58.200 -0.221 0.000 0.991 240 S CB -0.074 62.719 63.200 -0.678 0.000 0.792 240 S HN 0.135 nan 8.310 nan 0.000 0.488 241 S N 0.816 116.569 115.700 0.087 0.000 2.556 241 S HA 0.189 4.636 4.470 -0.039 0.000 0.216 241 S C 1.506 176.058 174.600 -0.081 0.000 0.970 241 S CA 0.009 58.290 58.200 0.136 0.000 0.912 241 S CB -0.104 63.239 63.200 0.237 0.000 0.790 241 S HN 0.521 nan 8.310 nan 0.000 0.504 242 E N 2.087 122.138 120.200 -0.248 0.000 2.147 242 E HA -0.184 4.143 4.350 -0.039 0.000 0.199 242 E C 0.650 177.050 176.600 -0.332 0.000 1.005 242 E CA 1.048 57.030 56.400 -0.698 0.000 0.810 242 E CB 0.016 29.520 29.700 -0.328 0.000 0.736 242 E HN 0.653 nan 8.360 nan 0.000 0.460 243 M N -3.363 116.190 119.600 -0.077 0.000 2.371 243 M HA 0.362 4.819 4.480 -0.039 0.000 0.287 243 M C -2.604 173.698 176.300 0.002 0.000 1.149 243 M CA -1.778 53.522 55.300 0.000 0.000 0.929 243 M CB 2.352 35.005 32.600 0.087 0.000 1.683 243 M HN -0.399 nan 8.290 nan 0.000 0.470 244 P HA -0.181 nan 4.420 nan 0.000 0.217 244 P C 0.428 177.726 177.300 -0.002 0.000 1.148 244 P CA 1.829 64.917 63.100 -0.020 0.000 0.834 244 P CB 0.146 31.794 31.700 -0.085 0.000 0.783 245 E N -0.953 119.253 120.200 0.009 0.000 2.106 245 E HA -0.137 4.189 4.350 -0.039 0.000 0.192 245 E C 1.829 178.456 176.600 0.045 0.000 0.984 245 E CA 0.683 57.101 56.400 0.030 0.000 0.806 245 E CB -1.067 28.663 29.700 0.051 0.000 0.750 245 E HN 0.167 nan 8.360 nan 0.000 0.458 246 L N 0.565 121.826 121.223 0.064 0.000 2.109 246 L HA -0.081 4.235 4.340 -0.039 0.000 0.207 246 L C 1.896 178.859 176.870 0.155 0.000 1.086 246 L CA 1.775 56.678 54.840 0.104 0.000 0.760 246 L CB -0.667 41.467 42.059 0.126 0.000 0.910 246 L HN 0.053 nan 8.230 nan 0.000 0.437 247 T N -0.919 113.693 114.554 0.098 0.000 2.746 247 T HA -0.137 4.190 4.350 -0.039 0.000 0.267 247 T C 1.953 176.640 174.700 -0.021 0.000 1.039 247 T CA 1.643 63.769 62.100 0.043 0.000 1.142 247 T CB -0.286 68.600 68.868 0.029 0.000 0.866 247 T HN 0.406 nan 8.240 nan 0.000 0.444 248 S N 1.137 116.824 115.700 -0.022 0.000 2.382 248 S HA -0.030 4.416 4.470 -0.039 0.000 0.228 248 S C 2.077 176.662 174.600 -0.025 0.000 1.027 248 S CA 0.890 59.064 58.200 -0.043 0.000 0.991 248 S CB -0.268 62.915 63.200 -0.030 0.000 0.823 248 S HN 0.288 nan 8.310 nan 0.000 0.469 249 M N 0.817 120.416 119.600 -0.002 0.000 2.175 249 M HA -0.032 4.424 4.480 -0.039 0.000 0.264 249 M C 1.866 178.131 176.300 -0.059 0.000 1.063 249 M CA 1.412 56.693 55.300 -0.032 0.000 1.119 249 M CB -1.500 31.073 32.600 -0.044 0.000 1.377 249 M HN 0.374 nan 8.290 nan 0.000 0.415 250 H N -0.374 118.657 119.070 -0.065 0.000 2.389 250 H HA -0.046 4.487 4.556 -0.039 0.000 0.299 250 H C 1.862 177.115 175.328 -0.125 0.000 1.081 250 H CA 1.974 57.969 56.048 -0.088 0.000 1.345 250 H CB -0.074 29.635 29.762 -0.088 0.000 1.393 250 H HN 0.337 nan 8.280 nan 0.000 0.520 251 T N 1.679 116.217 114.554 -0.027 0.000 2.777 251 T HA -0.112 4.214 4.350 -0.039 0.000 0.266 251 T C 2.201 176.862 174.700 -0.066 0.000 1.040 251 T CA 0.777 62.816 62.100 -0.102 0.000 1.141 251 T CB -0.439 68.327 68.868 -0.170 0.000 0.868 251 T HN 0.091 nan 8.240 nan 0.000 0.444 252 L N 1.224 122.416 121.223 -0.052 0.000 2.013 252 L HA -0.050 4.267 4.340 -0.039 0.000 0.212 252 L C 2.094 178.942 176.870 -0.036 0.000 1.073 252 L CA 1.760 56.575 54.840 -0.042 0.000 0.753 252 L CB -0.697 41.340 42.059 -0.036 0.000 0.890 252 L HN 0.253 nan 8.230 nan 0.000 0.432 253 L N -1.319 119.878 121.223 -0.044 0.000 2.217 253 L HA -0.134 4.183 4.340 -0.039 0.000 0.211 253 L C 2.460 179.315 176.870 -0.025 0.000 1.107 253 L CA 0.876 55.692 54.840 -0.040 0.000 0.783 253 L CB -0.546 41.472 42.059 -0.069 0.000 0.919 253 L HN 0.396 nan 8.230 nan 0.000 0.442 254 L N -0.068 121.130 121.223 -0.042 0.000 2.046 254 L HA -0.178 4.138 4.340 -0.039 0.000 0.208 254 L C 2.757 179.646 176.870 0.031 0.000 1.077 254 L CA 1.566 56.388 54.840 -0.029 0.000 0.747 254 L CB -0.258 41.766 42.059 -0.057 0.000 0.896 254 L HN 0.068 nan 8.230 nan 0.000 0.432 255 R N -0.510 119.992 120.500 0.003 0.000 2.075 255 R HA -0.173 4.144 4.340 -0.039 0.000 0.232 255 R C 2.252 178.561 176.300 0.016 0.000 1.126 255 R CA 1.335 57.440 56.100 0.008 0.000 0.963 255 R CB -0.364 29.927 30.300 -0.016 0.000 0.858 255 R HN 0.368 nan 8.270 nan 0.000 0.435 256 E N 0.283 120.488 120.200 0.008 0.000 2.110 256 E HA -0.235 4.092 4.350 -0.039 0.000 0.193 256 E C 1.711 178.312 176.600 0.002 0.000 0.988 256 E CA 1.661 58.056 56.400 -0.009 0.000 0.804 256 E CB -0.147 29.543 29.700 -0.017 0.000 0.745 256 E HN 0.438 nan 8.360 nan 0.000 0.458 257 H N -0.263 118.805 119.070 -0.002 0.000 2.293 257 H HA -0.039 4.494 4.556 -0.039 0.000 0.300 257 H C 1.647 176.998 175.328 0.037 0.000 1.082 257 H CA 2.244 58.318 56.048 0.042 0.000 1.308 257 H CB -0.128 29.685 29.762 0.085 0.000 1.375 257 H HN 0.123 nan 8.280 nan 0.000 0.495 258 N N 0.170 118.932 118.700 0.103 0.000 2.188 258 N HA -0.125 4.591 4.740 -0.039 0.000 0.184 258 N C 2.013 177.504 175.510 -0.032 0.000 1.018 258 N CA 1.062 54.153 53.050 0.068 0.000 0.858 258 N CB -0.368 38.190 38.487 0.118 0.000 0.989 258 N HN 0.417 nan 8.380 nan 0.000 0.426 259 R N 0.903 121.378 120.500 -0.042 0.000 2.080 259 R HA -0.032 4.284 4.340 -0.039 0.000 0.236 259 R C 2.051 178.291 176.300 -0.100 0.000 1.137 259 R CA 1.065 57.130 56.100 -0.060 0.000 0.943 259 R CB -0.405 29.861 30.300 -0.057 0.000 0.846 259 R HN 0.153 nan 8.270 nan 0.000 0.431 260 L N 0.399 121.533 121.223 -0.148 0.000 2.012 260 L HA -0.188 4.128 4.340 -0.039 0.000 0.210 260 L C 2.785 179.552 176.870 -0.172 0.000 1.073 260 L CA 1.492 56.216 54.840 -0.193 0.000 0.748 260 L CB -0.642 41.276 42.059 -0.235 0.000 0.891 260 L HN 0.398 nan 8.230 nan 0.000 0.431 261 A N -0.560 122.135 122.820 -0.209 0.000 1.933 261 A HA -0.197 4.100 4.320 -0.039 0.000 0.218 261 A C 2.348 179.917 177.584 -0.025 0.000 1.175 261 A CA 2.322 54.291 52.037 -0.113 0.000 0.628 261 A CB -0.860 18.064 19.000 -0.128 0.000 0.814 261 A HN 0.415 nan 8.150 nan 0.000 0.444 262 T N -0.058 114.474 114.554 -0.036 0.000 2.737 262 T HA -0.127 4.200 4.350 -0.039 0.000 0.265 262 T C 1.781 176.466 174.700 -0.027 0.000 1.038 262 T CA 1.654 63.745 62.100 -0.015 0.000 1.144 262 T CB -0.255 68.603 68.868 -0.017 0.000 0.866 262 T HN 0.663 nan 8.240 nan 0.000 0.434 263 E N 0.865 121.033 120.200 -0.054 0.000 2.051 263 E HA -0.053 4.274 4.350 -0.039 0.000 0.192 263 E C 2.214 178.775 176.600 -0.066 0.000 0.991 263 E CA 0.891 57.250 56.400 -0.067 0.000 0.799 263 E CB -0.338 29.303 29.700 -0.099 0.000 0.748 263 E HN 0.380 nan 8.360 nan 0.000 0.449 264 L N 0.871 122.063 121.223 -0.053 0.000 2.191 264 L HA -0.201 4.115 4.340 -0.039 0.000 0.212 264 L C 2.432 179.286 176.870 -0.026 0.000 1.103 264 L CA 0.908 55.738 54.840 -0.017 0.000 0.769 264 L CB -0.266 41.873 42.059 0.132 0.000 0.908 264 L HN 0.033 nan 8.230 nan 0.000 0.438 265 K N -0.042 120.369 120.400 0.019 0.000 2.103 265 K HA -0.055 4.242 4.320 -0.039 0.000 0.204 265 K C 2.089 178.671 176.600 -0.030 0.000 1.052 265 K CA 1.465 57.769 56.287 0.029 0.000 0.945 265 K CB -0.129 32.405 32.500 0.056 0.000 0.722 265 K HN 0.041 nan 8.250 nan 0.000 0.443 266 S N 0.764 116.439 115.700 -0.042 0.000 2.387 266 S HA -0.047 4.400 4.470 -0.039 0.000 0.226 266 S C 1.484 176.033 174.600 -0.086 0.000 1.026 266 S CA 0.779 58.948 58.200 -0.051 0.000 0.972 266 S CB -0.303 62.872 63.200 -0.042 0.000 0.814 266 S HN 0.197 nan 8.310 nan 0.000 0.477 267 L N 2.285 123.438 121.223 -0.116 0.000 1.976 267 L HA 0.060 4.377 4.340 -0.039 0.000 0.209 267 L C 0.158 176.871 176.870 -0.262 0.000 1.071 267 L CA 1.814 56.556 54.840 -0.163 0.000 0.746 267 L CB -0.777 41.180 42.059 -0.170 0.000 0.890 267 L HN 0.225 nan 8.230 nan 0.000 0.432 268 N N -0.563 117.898 118.700 -0.398 0.000 2.851 268 N HA 0.207 4.924 4.740 -0.039 0.000 0.248 268 N C -2.055 173.278 175.510 -0.296 0.000 1.221 268 N CA -1.062 51.631 53.050 -0.595 0.000 0.847 268 N CB 1.361 38.870 38.487 -1.630 0.000 1.150 268 N HN 0.074 nan 8.380 nan 0.000 0.507 269 P HA -0.093 nan 4.420 nan 0.000 0.216 269 P C 1.351 178.673 177.300 0.036 0.000 1.150 269 P CA 1.007 64.088 63.100 -0.031 0.000 0.843 269 P CB 0.468 32.150 31.700 -0.030 0.000 0.787 270 R N -2.230 118.295 120.500 0.041 0.000 2.235 270 R HA -0.049 4.267 4.340 -0.039 0.000 0.213 270 R C 0.264 176.735 176.300 0.284 0.000 1.059 270 R CA 0.407 56.587 56.100 0.133 0.000 0.997 270 R CB -0.758 29.622 30.300 0.133 0.000 0.884 270 R HN 0.303 nan 8.270 nan 0.000 0.462 271 W N 3.344 124.662 121.300 0.030 0.000 2.308 271 W HA -0.006 4.630 4.660 -0.039 0.000 0.324 271 W C 0.702 177.242 176.519 0.035 0.000 1.387 271 W CA -1.247 56.119 57.345 0.036 0.000 1.250 271 W CB -0.176 29.310 29.460 0.043 0.000 1.257 271 W HN 0.137 nan 8.180 nan 0.000 0.554 272 D N 0.459 120.968 120.400 0.182 0.000 2.433 272 D HA 0.268 4.885 4.640 -0.039 0.000 0.255 272 D C 1.512 177.868 176.300 0.093 0.000 1.226 272 D CA -0.123 53.940 54.000 0.105 0.000 1.015 272 D CB -0.071 40.760 40.800 0.052 0.000 1.091 272 D HN 0.389 nan 8.370 nan 0.000 0.527 273 G N -0.580 108.264 108.800 0.073 0.000 2.459 273 G HA2 -0.362 3.575 3.960 -0.039 0.000 0.217 273 G HA3 -0.362 3.575 3.960 -0.039 0.000 0.217 273 G C 1.333 176.285 174.900 0.088 0.000 1.183 273 G CA 1.274 46.423 45.100 0.082 0.000 0.776 273 G HN 0.619 nan 8.290 nan 0.000 0.552 274 E N 0.435 120.657 120.200 0.036 0.000 2.058 274 E HA -0.161 4.165 4.350 -0.039 0.000 0.194 274 E C 2.486 179.102 176.600 0.027 0.000 0.997 274 E CA 1.353 57.772 56.400 0.032 0.000 0.801 274 E CB -0.263 29.426 29.700 -0.018 0.000 0.746 274 E HN 0.314 nan 8.360 nan 0.000 0.450 275 R N -0.080 120.376 120.500 -0.073 0.000 2.073 275 R HA -0.009 4.308 4.340 -0.039 0.000 0.234 275 R C 2.397 178.587 176.300 -0.182 0.000 1.134 275 R CA 1.563 57.509 56.100 -0.256 0.000 0.952 275 R CB -0.705 29.295 30.300 -0.500 0.000 0.850 275 R HN 0.312 nan 8.270 nan 0.000 0.433 276 L N -0.785 120.451 121.223 0.021 0.000 2.017 276 L HA -0.183 4.134 4.340 -0.039 0.000 0.208 276 L C 2.277 179.218 176.870 0.119 0.000 1.073 276 L CA 1.726 56.648 54.840 0.138 0.000 0.745 276 L CB -0.708 41.468 42.059 0.195 0.000 0.894 276 L HN 0.265 nan 8.230 nan 0.000 0.432 277 Y N 0.582 120.916 120.300 0.058 0.000 2.097 277 Y HA -0.312 4.215 4.550 -0.039 0.000 0.282 277 Y C 2.796 178.728 175.900 0.054 0.000 1.152 277 Y CA 1.647 59.833 58.100 0.143 0.000 1.136 277 Y CB -0.114 38.410 38.460 0.106 0.000 0.975 277 Y HN 0.145 nan 8.280 nan 0.000 0.498 278 Q N 0.395 120.185 119.800 -0.017 0.000 2.124 278 Q HA -0.177 4.140 4.340 -0.039 0.000 0.202 278 Q C 2.061 177.931 176.000 -0.217 0.000 0.977 278 Q CA 1.611 57.292 55.803 -0.204 0.000 0.850 278 Q CB -0.304 28.368 28.738 -0.110 0.000 0.901 278 Q HN 0.636 nan 8.270 nan 0.000 0.429 279 E N 0.456 120.580 120.200 -0.127 0.000 2.106 279 E HA -0.074 4.253 4.350 -0.039 0.000 0.192 279 E C 1.881 178.481 176.600 -0.001 0.000 0.984 279 E CA 1.015 57.411 56.400 -0.007 0.000 0.806 279 E CB -0.073 29.683 29.700 0.093 0.000 0.750 279 E HN 0.300 nan 8.360 nan 0.000 0.458 280 A N 1.555 124.318 122.820 -0.095 0.000 1.897 280 A HA -0.159 4.138 4.320 -0.039 0.000 0.215 280 A C 2.215 179.741 177.584 -0.097 0.000 1.181 280 A CA 1.470 53.402 52.037 -0.174 0.000 0.620 280 A CB -0.488 18.245 19.000 -0.446 0.000 0.821 280 A HN 0.131 nan 8.150 nan 0.000 0.443 281 R N 0.050 120.421 120.500 -0.216 0.000 2.103 281 R HA -0.214 4.103 4.340 -0.039 0.000 0.242 281 R C 2.221 178.354 176.300 -0.278 0.000 1.142 281 R CA 2.129 57.912 56.100 -0.528 0.000 0.960 281 R CB -0.270 29.289 30.300 -1.235 0.000 0.858 281 R HN 0.535 nan 8.270 nan 0.000 0.439 282 K N 0.257 120.557 120.400 -0.166 0.000 2.097 282 K HA -0.094 4.203 4.320 -0.039 0.000 0.205 282 K C 2.034 178.765 176.600 0.218 0.000 1.050 282 K CA 1.451 57.732 56.287 -0.011 0.000 0.938 282 K CB -0.033 32.452 32.500 -0.025 0.000 0.718 282 K HN 0.241 nan 8.250 nan 0.000 0.442 283 I N 0.488 121.173 120.570 0.193 0.000 2.252 283 I HA -0.234 3.913 4.170 -0.039 0.000 0.245 283 I C 2.112 178.259 176.117 0.050 0.000 1.102 283 I CA 0.668 62.056 61.300 0.148 0.000 1.385 283 I CB -0.060 37.905 38.000 -0.059 0.000 1.064 283 I HN -0.029 nan 8.210 nan 0.000 0.414 284 V N 1.088 121.041 119.914 0.066 0.000 2.343 284 V HA -0.223 3.873 4.120 -0.039 0.000 0.247 284 V C 2.594 178.748 176.094 0.101 0.000 1.051 284 V CA 2.214 64.575 62.300 0.102 0.000 1.036 284 V CB -1.366 30.613 31.823 0.261 0.000 0.654 284 V HN 0.575 nan 8.190 nan 0.000 0.451 285 G N -0.503 108.365 108.800 0.114 0.000 2.422 285 G HA2 -0.200 3.736 3.960 -0.039 0.000 0.218 285 G HA3 -0.200 3.736 3.960 -0.039 0.000 0.218 285 G C 1.758 176.690 174.900 0.054 0.000 1.146 285 G CA 1.023 46.184 45.100 0.101 0.000 0.769 285 G HN 0.608 nan 8.290 nan 0.000 0.547 286 A N 0.602 123.459 122.820 0.061 0.000 1.898 286 A HA 0.061 4.358 4.320 -0.039 0.000 0.216 286 A C 2.457 179.894 177.584 -0.245 0.000 1.181 286 A CA 1.726 53.722 52.037 -0.068 0.000 0.620 286 A CB -0.345 18.660 19.000 0.008 0.000 0.819 286 A HN 0.382 nan 8.150 nan 0.000 0.442 287 M N -0.750 118.761 119.600 -0.147 0.000 2.117 287 M HA -0.137 4.320 4.480 -0.039 0.000 0.262 287 M C 2.079 178.325 176.300 -0.090 0.000 1.065 287 M CA 1.386 56.594 55.300 -0.153 0.000 1.114 287 M CB -0.433 32.109 32.600 -0.096 0.000 1.361 287 M HN 0.252 nan 8.290 nan 0.000 0.408 288 V N 0.318 120.221 119.914 -0.018 0.000 2.358 288 V HA -0.270 3.826 4.120 -0.039 0.000 0.246 288 V C 2.254 178.406 176.094 0.097 0.000 1.047 288 V CA 1.750 64.080 62.300 0.049 0.000 1.035 288 V CB -0.814 31.062 31.823 0.088 0.000 0.658 288 V HN 0.523 nan 8.190 nan 0.000 0.452 289 Q N -0.425 119.402 119.800 0.045 0.000 2.050 289 Q HA -0.182 4.135 4.340 -0.039 0.000 0.202 289 Q C 2.293 178.354 176.000 0.102 0.000 0.980 289 Q CA 1.945 57.808 55.803 0.099 0.000 0.840 289 Q CB -0.267 28.271 28.738 -0.332 0.000 0.898 289 Q HN 0.571 nan 8.270 nan 0.000 0.424 290 I N 0.508 120.940 120.570 -0.230 0.000 2.142 290 I HA -0.293 3.854 4.170 -0.039 0.000 0.240 290 I C 2.268 178.407 176.117 0.037 0.000 1.078 290 I CA 1.166 62.334 61.300 -0.220 0.000 1.343 290 I CB -0.293 37.380 38.000 -0.544 0.000 1.046 290 I HN 0.176 nan 8.210 nan 0.000 0.405 291 I N 0.316 120.910 120.570 0.039 0.000 2.264 291 I HA -0.307 3.840 4.170 -0.039 0.000 0.248 291 I C 2.519 178.810 176.117 0.291 0.000 1.111 291 I CA 1.563 62.954 61.300 0.151 0.000 1.382 291 I CB -0.562 37.519 38.000 0.134 0.000 1.060 291 I HN 0.275 nan 8.210 nan 0.000 0.418 292 T N -0.498 114.210 114.554 0.257 0.000 2.668 292 T HA -0.171 4.155 4.350 -0.039 0.000 0.262 292 T C 1.727 176.539 174.700 0.188 0.000 1.045 292 T CA 1.578 63.810 62.100 0.220 0.000 1.152 292 T CB -0.368 68.632 68.868 0.219 0.000 0.864 292 T HN 0.278 nan 8.240 nan 0.000 0.419 293 Y N 0.514 120.952 120.300 0.230 0.000 2.365 293 Y HA 0.171 4.698 4.550 -0.038 0.000 0.293 293 Y C 2.726 178.750 175.900 0.206 0.000 1.119 293 Y CA 0.557 58.799 58.100 0.237 0.000 1.203 293 Y CB 0.057 38.764 38.460 0.410 0.000 1.026 293 Y HN -0.020 nan 8.280 nan 0.000 0.549 294 R N 0.075 120.778 120.500 0.339 0.000 2.080 294 R HA -0.089 4.227 4.340 -0.039 0.000 0.222 294 R C 0.832 177.252 176.300 0.200 0.000 1.107 294 R CA 1.726 57.969 56.100 0.239 0.000 0.980 294 R CB 0.132 30.537 30.300 0.175 0.000 0.879 294 R HN 0.251 nan 8.270 nan 0.000 0.439 295 D N -1.376 119.176 120.400 0.253 0.000 2.463 295 D HA -0.059 4.558 4.640 -0.039 0.000 0.237 295 D C 1.230 177.794 176.300 0.440 0.000 1.013 295 D CA 0.516 54.709 54.000 0.321 0.000 0.910 295 D CB -0.118 40.878 40.800 0.327 0.000 1.080 295 D HN 0.163 nan 8.370 nan 0.000 0.498 296 Y N 1.835 122.257 120.300 0.204 0.000 2.205 296 Y HA 0.104 4.630 4.550 -0.040 0.000 0.292 296 Y C 2.195 177.993 175.900 -0.169 0.000 1.119 296 Y CA 0.933 58.931 58.100 -0.170 0.000 1.117 296 Y CB -0.413 37.798 38.460 -0.415 0.000 1.037 296 Y HN -0.239 nan 8.280 nan 0.000 0.510 297 L N 0.560 121.671 121.223 -0.188 0.000 2.079 297 L HA -0.174 4.143 4.340 -0.039 0.000 0.210 297 L C -0.702 176.026 176.870 -0.237 0.000 1.081 297 L CA 1.393 56.024 54.840 -0.347 0.000 0.752 297 L CB -1.715 40.094 42.059 -0.416 0.000 0.896 297 L HN 0.261 nan 8.230 nan 0.000 0.433 298 P HA -0.142 nan 4.420 nan 0.000 0.218 298 P C 1.548 178.793 177.300 -0.092 0.000 1.149 298 P CA 1.035 64.104 63.100 -0.052 0.000 0.817 298 P CB 0.134 31.846 31.700 0.019 0.000 0.785 299 L N -1.937 119.201 121.223 -0.143 0.000 2.418 299 L HA -0.024 4.293 4.340 -0.039 0.000 0.218 299 L C 2.108 178.833 176.870 -0.241 0.000 1.125 299 L CA 1.076 55.828 54.840 -0.145 0.000 0.835 299 L CB -0.925 41.085 42.059 -0.082 0.000 0.953 299 L HN -0.153 nan 8.230 nan 0.000 0.454 300 V N -1.056 118.632 119.914 -0.377 0.000 2.331 300 V HA -0.166 3.931 4.120 -0.039 0.000 0.242 300 V C 2.146 178.071 176.094 -0.281 0.000 1.034 300 V CA 1.353 63.410 62.300 -0.405 0.000 1.027 300 V CB -0.277 31.231 31.823 -0.525 0.000 0.667 300 V HN 0.267 nan 8.190 nan 0.000 0.457 301 L N -0.081 121.023 121.223 -0.199 0.000 2.179 301 L HA 0.362 4.679 4.340 -0.039 0.000 0.208 301 L C 1.186 178.022 176.870 -0.057 0.000 1.096 301 L CA 0.918 55.697 54.840 -0.102 0.000 0.779 301 L CB -0.715 41.328 42.059 -0.026 0.000 0.922 301 L HN 0.573 nan 8.230 nan 0.000 0.443 302 G N -0.317 108.448 108.800 -0.059 0.000 2.705 302 G HA2 -0.150 3.786 3.960 -0.039 0.000 0.686 302 G HA3 -0.150 3.786 3.960 -0.039 0.000 0.686 302 G C -2.125 172.773 174.900 -0.003 0.000 1.285 302 G CA -0.377 44.705 45.100 -0.028 0.000 0.800 302 G HN -0.020 nan 8.290 nan 0.000 0.611 303 P HA -0.137 nan 4.420 nan 0.000 0.216 303 P C 1.758 179.066 177.300 0.014 0.000 1.150 303 P CA 2.310 65.417 63.100 0.012 0.000 0.837 303 P CB -0.059 31.647 31.700 0.010 0.000 0.786 304 T N 0.244 114.803 114.554 0.009 0.000 2.737 304 T HA -0.026 4.301 4.350 -0.039 0.000 0.265 304 T C 2.137 176.839 174.700 0.005 0.000 1.038 304 T CA 1.684 63.784 62.100 0.001 0.000 1.144 304 T CB -0.859 68.009 68.868 -0.001 0.000 0.866 304 T HN 0.084 nan 8.240 nan 0.000 0.434 305 A N 1.294 124.145 122.820 0.052 0.000 1.930 305 A HA -0.037 4.259 4.320 -0.039 0.000 0.217 305 A C 2.243 179.923 177.584 0.160 0.000 1.175 305 A CA 1.747 53.875 52.037 0.151 0.000 0.627 305 A CB -0.678 18.462 19.000 0.233 0.000 0.815 305 A HN 0.416 nan 8.150 nan 0.000 0.443 306 M N 0.074 119.730 119.600 0.095 0.000 2.065 306 M HA -0.168 4.288 4.480 -0.039 0.000 0.259 306 M C 2.071 178.413 176.300 0.070 0.000 1.069 306 M CA 1.908 57.262 55.300 0.090 0.000 1.110 306 M CB -0.468 32.166 32.600 0.057 0.000 1.328 306 M HN 0.376 nan 8.290 nan 0.000 0.405 307 R N -0.431 120.086 120.500 0.027 0.000 2.091 307 R HA -0.181 4.136 4.340 -0.039 0.000 0.238 307 R C 2.437 178.705 176.300 -0.053 0.000 1.136 307 R CA 1.856 57.957 56.100 0.001 0.000 0.959 307 R CB -0.437 29.857 30.300 -0.009 0.000 0.856 307 R HN 0.478 nan 8.270 nan 0.000 0.437 308 K N -0.211 120.105 120.400 -0.140 0.000 2.001 308 K HA -0.154 4.142 4.320 -0.039 0.000 0.208 308 K C 1.422 177.797 176.600 -0.374 0.000 1.048 308 K CA 1.498 57.581 56.287 -0.340 0.000 0.932 308 K CB 0.012 32.141 32.500 -0.619 0.000 0.715 308 K HN 0.136 nan 8.250 nan 0.000 0.437 309 Y N -0.187 120.138 120.300 0.042 0.000 2.503 309 Y HA 0.203 4.731 4.550 -0.038 0.000 0.278 309 Y C 0.565 176.512 175.900 0.079 0.000 1.111 309 Y CA 0.214 58.350 58.100 0.060 0.000 1.270 309 Y CB 0.559 39.064 38.460 0.075 0.000 1.063 309 Y HN -0.079 nan 8.280 nan 0.000 0.548 310 L N 2.848 124.180 121.223 0.183 0.000 2.732 310 L HA 0.330 4.647 4.340 -0.039 0.000 0.246 310 L C -2.399 174.548 176.870 0.127 0.000 1.407 310 L CA -1.727 53.220 54.840 0.178 0.000 0.861 310 L CB 0.645 42.835 42.059 0.218 0.000 1.161 310 L HN -0.120 nan 8.230 nan 0.000 0.510 311 P HA 0.033 nan 4.420 nan 0.000 0.271 311 P C -0.077 177.277 177.300 0.089 0.000 1.233 311 P CA -0.151 62.985 63.100 0.060 0.000 0.789 311 P CB 0.392 32.107 31.700 0.026 0.000 0.951 312 T N 1.343 115.946 114.554 0.081 0.000 2.867 312 T HA -0.137 4.189 4.350 -0.039 0.000 0.290 312 T C 0.266 175.035 174.700 0.115 0.000 1.025 312 T CA 0.532 62.697 62.100 0.108 0.000 1.146 312 T CB -0.638 68.274 68.868 0.074 0.000 1.024 312 T HN 0.256 nan 8.240 nan 0.000 0.519 313 Y N 3.961 124.270 120.300 0.015 0.000 2.712 313 Y HA 0.043 4.570 4.550 -0.039 0.000 0.333 313 Y C 1.234 177.118 175.900 -0.026 0.000 1.225 313 Y CA -0.139 57.940 58.100 -0.035 0.000 1.499 313 Y CB 0.465 38.905 38.460 -0.035 0.000 1.288 313 Y HN 0.496 nan 8.280 nan 0.000 0.575 314 R N 2.421 122.534 120.500 -0.644 0.000 2.144 314 R HA 0.254 4.571 4.340 -0.039 0.000 0.195 314 R C -0.250 175.596 176.300 -0.757 0.000 1.077 314 R CA 1.017 56.811 56.100 -0.511 0.000 1.120 314 R CB -0.541 29.585 30.300 -0.291 0.000 1.060 314 R HN 0.740 nan 8.270 nan 0.000 0.520 315 S N -1.515 113.598 115.700 -0.978 0.000 2.645 315 S HA 0.169 4.615 4.470 -0.039 0.000 0.268 315 S C -1.315 173.101 174.600 -0.307 0.000 1.110 315 S CA -1.017 56.809 58.200 -0.623 0.000 0.823 315 S CB 0.590 63.641 63.200 -0.248 0.000 1.091 315 S HN 0.151 nan 8.310 nan 0.000 0.466 316 Y N 2.532 122.785 120.300 -0.078 0.000 2.610 316 Y HA 0.510 5.036 4.550 -0.039 0.000 0.332 316 Y C 0.038 175.909 175.900 -0.049 0.000 1.201 316 Y CA 0.177 58.286 58.100 0.015 0.000 1.465 316 Y CB 0.490 38.970 38.460 0.034 0.000 1.283 316 Y HN 0.855 nan 8.280 nan 0.000 0.563 317 N N 4.851 123.186 118.700 -0.609 0.000 2.531 317 N HA 0.097 4.813 4.740 -0.039 0.000 0.268 317 N C -0.408 174.625 175.510 -0.796 0.000 1.023 317 N CA -0.560 52.139 53.050 -0.584 0.000 0.896 317 N CB 0.607 38.936 38.487 -0.264 0.000 1.233 317 N HN 0.781 nan 8.380 nan 0.000 0.512 318 D N 1.072 120.929 120.400 -0.905 0.000 2.392 318 D HA -0.014 4.603 4.640 -0.039 0.000 0.228 318 D C 0.172 176.362 176.300 -0.182 0.000 1.003 318 D CA 0.558 54.245 54.000 -0.522 0.000 0.917 318 D CB 0.157 40.807 40.800 -0.250 0.000 0.890 318 D HN 0.205 nan 8.370 nan 0.000 0.532 319 S N -0.681 114.913 115.700 -0.177 0.000 2.540 319 S HA 0.149 4.596 4.470 -0.039 0.000 0.218 319 S C 0.494 175.067 174.600 -0.045 0.000 0.977 319 S CA -0.501 57.651 58.200 -0.080 0.000 0.918 319 S CB 0.684 63.839 63.200 -0.076 0.000 0.806 319 S HN 0.125 nan 8.310 nan 0.000 0.496 320 V N 3.481 123.364 119.914 -0.052 0.000 2.455 320 V HA 0.152 4.249 4.120 -0.039 0.000 0.273 320 V C 0.162 176.284 176.094 0.047 0.000 1.045 320 V CA -0.731 61.569 62.300 0.001 0.000 0.976 320 V CB 0.865 32.692 31.823 0.007 0.000 0.993 320 V HN 0.223 nan 8.190 nan 0.000 0.475 321 D N 8.511 128.935 120.400 0.040 0.000 2.358 321 D HA 0.113 4.729 4.640 -0.039 0.000 0.258 321 D C -1.243 175.073 176.300 0.027 0.000 1.223 321 D CA -1.610 52.415 54.000 0.041 0.000 0.886 321 D CB 1.691 42.508 40.800 0.029 0.000 1.120 321 D HN 0.323 nan 8.370 nan 0.000 0.482 322 P HA 0.058 nan 4.420 nan 0.000 0.255 322 P C 0.154 177.338 177.300 -0.192 0.000 1.248 322 P CA -0.100 62.979 63.100 -0.034 0.000 0.807 322 P CB 0.548 32.308 31.700 0.100 0.000 1.150 323 R N 0.445 120.863 120.500 -0.136 0.000 2.679 323 R HA 0.179 4.495 4.340 -0.039 0.000 0.268 323 R C 0.700 176.889 176.300 -0.184 0.000 1.044 323 R CA -0.488 55.515 56.100 -0.160 0.000 1.105 323 R CB 0.321 30.574 30.300 -0.078 0.000 0.989 323 R HN 0.041 nan 8.270 nan 0.000 0.447 324 I N 2.335 122.788 120.570 -0.196 0.000 2.618 324 I HA 0.001 4.148 4.170 -0.039 0.000 0.284 324 I C 0.903 176.969 176.117 -0.085 0.000 1.146 324 I CA 0.168 61.348 61.300 -0.201 0.000 1.425 324 I CB 0.326 38.251 38.000 -0.124 0.000 1.383 324 I HN 0.671 nan 8.210 nan 0.000 0.562 325 A N 6.136 128.913 122.820 -0.073 0.000 2.388 325 A HA 0.149 4.446 4.320 -0.039 0.000 0.257 325 A C 1.382 179.005 177.584 0.065 0.000 1.095 325 A CA -0.401 51.638 52.037 0.004 0.000 0.791 325 A CB 0.193 19.187 19.000 -0.010 0.000 1.029 325 A HN 0.813 nan 8.150 nan 0.000 0.489 326 N N 1.384 120.131 118.700 0.078 0.000 2.036 326 N HA -0.176 4.540 4.740 -0.039 0.000 0.195 326 N C 1.753 177.319 175.510 0.094 0.000 1.037 326 N CA 1.957 55.086 53.050 0.131 0.000 0.855 326 N CB -0.250 38.332 38.487 0.158 0.000 1.033 326 N HN 0.520 nan 8.380 nan 0.000 0.423 327 V N 0.822 120.717 119.914 -0.031 0.000 2.380 327 V HA -0.233 3.864 4.120 -0.039 0.000 0.251 327 V C 2.145 178.126 176.094 -0.189 0.000 1.063 327 V CA 1.818 63.953 62.300 -0.275 0.000 1.055 327 V CB -0.795 30.427 31.823 -1.003 0.000 0.657 327 V HN 0.320 nan 8.190 nan 0.000 0.455 328 F N 1.938 121.767 119.950 -0.201 0.000 2.120 328 F HA -0.254 4.251 4.527 -0.037 0.000 0.300 328 F C 2.718 178.507 175.800 -0.018 0.000 1.095 328 F CA 2.586 60.513 58.000 -0.122 0.000 1.249 328 F CB -0.883 38.021 39.000 -0.160 0.000 0.995 328 F HN 0.418 nan 8.300 nan 0.000 0.480 329 T N -2.141 112.427 114.554 0.023 0.000 2.897 329 T HA -0.250 4.076 4.350 -0.039 0.000 0.271 329 T C 1.925 176.575 174.700 -0.084 0.000 1.084 329 T CA 1.758 63.856 62.100 -0.004 0.000 1.123 329 T CB -0.681 68.243 68.868 0.093 0.000 0.865 329 T HN 0.498 nan 8.240 nan 0.000 0.496 330 N N 0.595 119.233 118.700 -0.103 0.000 2.499 330 N HA 0.193 4.910 4.740 -0.039 0.000 0.182 330 N C 2.254 177.749 175.510 -0.026 0.000 1.034 330 N CA 0.793 53.797 53.050 -0.077 0.000 0.882 330 N CB -0.045 38.404 38.487 -0.064 0.000 1.125 330 N HN 0.489 nan 8.380 nan 0.000 0.436 331 A N 0.476 123.233 122.820 -0.105 0.000 1.930 331 A HA -0.102 4.195 4.320 -0.039 0.000 0.217 331 A C 1.728 179.314 177.584 0.003 0.000 1.175 331 A CA 0.768 52.766 52.037 -0.065 0.000 0.627 331 A CB -0.830 18.080 19.000 -0.151 0.000 0.815 331 A HN 0.365 nan 8.150 nan 0.000 0.443 332 F N 0.834 120.544 119.950 -0.400 0.000 2.604 332 F HA 0.014 4.518 4.527 -0.040 0.000 0.298 332 F C 1.940 177.632 175.800 -0.181 0.000 1.131 332 F CA 0.530 58.341 58.000 -0.315 0.000 1.457 332 F CB -0.168 38.351 39.000 -0.801 0.000 1.095 332 F HN 0.159 nan 8.300 nan 0.000 0.574 333 R N -0.582 119.804 120.500 -0.190 0.000 2.369 333 R HA -0.170 4.146 4.340 -0.039 0.000 0.200 333 R C 1.768 177.920 176.300 -0.247 0.000 1.046 333 R CA 0.784 56.596 56.100 -0.480 0.000 1.057 333 R CB -0.914 29.110 30.300 -0.460 0.000 0.888 333 R HN 0.587 nan 8.270 nan 0.000 0.474 334 Y N -0.976 119.258 120.300 -0.110 0.000 2.298 334 Y HA -0.080 4.446 4.550 -0.040 0.000 0.287 334 Y C 2.023 177.863 175.900 -0.101 0.000 1.164 334 Y CA 1.057 59.099 58.100 -0.097 0.000 1.229 334 Y CB -0.802 37.541 38.460 -0.195 0.000 0.977 334 Y HN -0.067 nan 8.280 nan 0.000 0.538 335 G N -0.140 107.823 108.800 -1.395 0.000 2.448 335 G HA2 -0.268 3.668 3.960 -0.039 0.000 0.219 335 G HA3 -0.268 3.668 3.960 -0.039 0.000 0.219 335 G C 1.119 175.814 174.900 -0.342 0.000 1.127 335 G CA 1.011 45.459 45.100 -1.088 0.000 0.766 335 G HN 0.725 nan 8.290 nan 0.000 0.552 336 H N 0.202 119.169 119.070 -0.171 0.000 2.457 336 H HA -0.098 4.434 4.556 -0.041 0.000 0.297 336 H C 2.828 178.181 175.328 0.041 0.000 1.092 336 H CA 1.248 57.273 56.048 -0.039 0.000 1.309 336 H CB 0.156 29.905 29.762 -0.021 0.000 1.382 336 H HN 0.518 nan 8.280 nan 0.000 0.535 337 T N -1.149 113.511 114.554 0.176 0.000 3.085 337 T HA -0.007 4.320 4.350 -0.039 0.000 0.263 337 T C 1.686 176.429 174.700 0.071 0.000 1.127 337 T CA 0.391 62.575 62.100 0.141 0.000 1.103 337 T CB -0.158 68.771 68.868 0.102 0.000 0.921 337 T HN 0.282 nan 8.240 nan 0.000 0.510 338 L N -0.025 121.211 121.223 0.021 0.000 2.509 338 L HA 0.414 4.730 4.340 -0.039 0.000 0.222 338 L C 0.830 177.735 176.870 0.058 0.000 1.123 338 L CA -0.091 54.764 54.840 0.027 0.000 0.856 338 L CB -0.274 41.772 42.059 -0.021 0.000 0.985 338 L HN 0.248 nan 8.230 nan 0.000 0.456 339 I N 0.843 121.453 120.570 0.068 0.000 2.598 339 I HA -0.035 4.111 4.170 -0.039 0.000 0.284 339 I C 0.581 176.757 176.117 0.099 0.000 1.140 339 I CA 0.251 61.602 61.300 0.085 0.000 1.420 339 I CB 0.351 38.398 38.000 0.079 0.000 1.387 339 I HN 0.184 nan 8.210 nan 0.000 0.553 340 Q N 8.472 128.356 119.800 0.140 0.000 2.260 340 Q HA 0.221 4.538 4.340 -0.039 0.000 0.242 340 Q C -1.566 174.488 176.000 0.091 0.000 0.932 340 Q CA -1.539 54.377 55.803 0.189 0.000 0.891 340 Q CB 1.250 30.220 28.738 0.386 0.000 1.222 340 Q HN 0.419 nan 8.270 nan 0.000 0.453 341 P HA 0.018 nan 4.420 nan 0.000 0.242 341 P C -0.576 176.327 177.300 -0.662 0.000 1.197 341 P CA 0.759 63.653 63.100 -0.343 0.000 0.765 341 P CB 0.210 31.639 31.700 -0.452 0.000 0.936 342 F N -0.702 119.176 119.950 -0.119 0.000 2.588 342 F HA 0.484 4.988 4.527 -0.037 0.000 0.314 342 F C 0.572 176.189 175.800 -0.304 0.000 1.069 342 F CA -1.480 56.306 58.000 -0.357 0.000 0.931 342 F CB 1.808 40.330 39.000 -0.797 0.000 1.260 342 F HN -0.355 nan 8.300 nan 0.000 0.465 343 M N 3.229 122.773 119.600 -0.094 0.000 2.080 343 M HA 0.480 4.937 4.480 -0.039 0.000 0.350 343 M C -1.842 174.388 176.300 -0.117 0.000 1.173 343 M CA -0.327 54.949 55.300 -0.040 0.000 1.052 343 M CB 0.350 32.904 32.600 -0.076 0.000 1.577 343 M HN 0.488 nan 8.290 nan 0.000 0.455 344 F N 4.445 124.413 119.950 0.029 0.000 2.404 344 F HA 0.518 5.021 4.527 -0.040 0.000 0.345 344 F C 0.204 175.980 175.800 -0.040 0.000 1.110 344 F CA -0.297 57.697 58.000 -0.009 0.000 1.130 344 F CB 1.008 40.013 39.000 0.009 0.000 1.129 344 F HN 0.485 nan 8.300 nan 0.000 0.500 345 R N 3.985 124.530 120.500 0.075 0.000 2.561 345 R HA 0.724 5.040 4.340 -0.039 0.000 0.297 345 R C -1.495 174.778 176.300 -0.045 0.000 0.969 345 R CA -0.862 55.232 56.100 -0.010 0.000 0.879 345 R CB 2.107 32.372 30.300 -0.059 0.000 1.178 345 R HN 0.598 nan 8.270 nan 0.000 0.445 346 L N 2.342 123.495 121.223 -0.116 0.000 2.381 346 L HA 0.382 4.699 4.340 -0.039 0.000 0.268 346 L C -0.089 176.626 176.870 -0.258 0.000 0.997 346 L CA -1.141 53.582 54.840 -0.194 0.000 0.818 346 L CB 1.947 43.841 42.059 -0.275 0.000 1.310 346 L HN 0.680 nan 8.230 nan 0.000 0.416 347 D N 0.459 120.728 120.400 -0.218 0.000 2.356 347 D HA -0.030 4.587 4.640 -0.039 0.000 0.258 347 D C 0.820 176.962 176.300 -0.264 0.000 1.279 347 D CA -0.246 53.637 54.000 -0.194 0.000 1.016 347 D CB 0.225 40.949 40.800 -0.126 0.000 1.107 347 D HN 0.628 nan 8.370 nan 0.000 0.544 348 N N -1.019 117.574 118.700 -0.180 0.000 2.289 348 N HA -0.249 4.468 4.740 -0.039 0.000 0.184 348 N C 1.260 176.691 175.510 -0.133 0.000 1.016 348 N CA 1.160 54.116 53.050 -0.156 0.000 0.872 348 N CB -0.481 37.959 38.487 -0.078 0.000 0.973 348 N HN 0.546 nan 8.380 nan 0.000 0.433 349 R N -1.806 118.618 120.500 -0.127 0.000 2.388 349 R HA 0.148 4.465 4.340 -0.039 0.000 0.247 349 R C -0.511 175.652 176.300 -0.229 0.000 0.931 349 R CA -0.496 55.551 56.100 -0.088 0.000 1.082 349 R CB -0.699 29.580 30.300 -0.035 0.000 1.135 349 R HN 0.094 nan 8.270 nan 0.000 0.525 350 Y N 0.149 120.148 120.300 -0.501 0.000 4.032 350 Y HA -0.249 4.278 4.550 -0.039 0.000 0.230 350 Y C -0.325 175.331 175.900 -0.408 0.000 1.202 350 Y CA 0.650 58.359 58.100 -0.652 0.000 1.878 350 Y CB -1.477 36.076 38.460 -1.513 0.000 1.586 350 Y HN 0.368 nan 8.280 nan 0.000 0.673 351 Q N -0.012 119.684 119.800 -0.174 0.000 2.215 351 Q HA 0.448 4.764 4.340 -0.039 0.000 0.256 351 Q C -2.238 173.709 176.000 -0.089 0.000 0.972 351 Q CA -2.250 53.495 55.803 -0.097 0.000 0.889 351 Q CB 0.946 29.644 28.738 -0.067 0.000 1.281 351 Q HN -0.067 nan 8.270 nan 0.000 0.456 352 P HA -0.035 nan 4.420 nan 0.000 0.260 352 P C -0.360 176.904 177.300 -0.060 0.000 1.185 352 P CA 0.567 63.640 63.100 -0.045 0.000 0.763 352 P CB 0.204 31.885 31.700 -0.032 0.000 0.776 353 M N 4.307 123.866 119.600 -0.068 0.000 2.266 353 M HA 0.046 4.503 4.480 -0.039 0.000 0.340 353 M C 0.234 176.500 176.300 -0.057 0.000 1.486 353 M CA 0.103 55.362 55.300 -0.069 0.000 1.209 353 M CB 0.068 32.620 32.600 -0.080 0.000 1.714 353 M HN 0.254 nan 8.290 nan 0.000 0.459 354 E N 6.077 126.249 120.200 -0.047 0.000 2.349 354 E HA 0.250 4.576 4.350 -0.039 0.000 0.262 354 E C -1.618 174.964 176.600 -0.030 0.000 1.088 354 E CA -1.430 54.948 56.400 -0.038 0.000 0.899 354 E CB 0.261 29.943 29.700 -0.031 0.000 1.044 354 E HN 0.560 nan 8.360 nan 0.000 0.420 355 P HA 0.098 nan 4.420 nan 0.000 0.249 355 P C -0.547 176.735 177.300 -0.031 0.000 1.229 355 P CA 0.281 63.368 63.100 -0.022 0.000 0.788 355 P CB 0.539 32.233 31.700 -0.009 0.000 1.072 356 N N 1.494 120.171 118.700 -0.039 0.000 2.804 356 N HA 0.158 4.875 4.740 -0.039 0.000 0.251 356 N C -2.050 173.412 175.510 -0.080 0.000 1.250 356 N CA -1.254 51.764 53.050 -0.054 0.000 0.820 356 N CB 1.538 40.004 38.487 -0.035 0.000 1.156 356 N HN 0.205 nan 8.380 nan 0.000 0.512 357 P HA 0.053 nan 4.420 nan 0.000 0.235 357 P C -0.135 177.061 177.300 -0.174 0.000 1.177 357 P CA 0.418 63.459 63.100 -0.098 0.000 0.785 357 P CB 0.843 32.500 31.700 -0.071 0.000 0.885 358 R N 0.199 120.541 120.500 -0.264 0.000 2.415 358 R HA 0.401 4.717 4.340 -0.039 0.000 0.292 358 R C -1.030 175.152 176.300 -0.197 0.000 1.295 358 R CA -0.401 55.410 56.100 -0.482 0.000 1.137 358 R CB 1.590 31.346 30.300 -0.907 0.000 1.135 358 R HN -0.159 nan 8.270 nan 0.000 0.560 359 V N 4.522 124.379 119.914 -0.095 0.000 2.406 359 V HA 0.300 4.397 4.120 -0.039 0.000 0.272 359 V C -2.003 174.134 176.094 0.071 0.000 1.043 359 V CA -2.376 59.922 62.300 -0.003 0.000 0.915 359 V CB 1.298 33.070 31.823 -0.084 0.000 0.988 359 V HN 0.492 nan 8.190 nan 0.000 0.466 360 P HA -0.003 nan 4.420 nan 0.000 0.264 360 P C 0.707 177.852 177.300 -0.258 0.000 1.183 360 P CA -0.020 62.978 63.100 -0.169 0.000 0.763 360 P CB 0.600 32.234 31.700 -0.110 0.000 0.807 361 L N 3.911 124.913 121.223 -0.369 0.000 2.131 361 L HA -0.192 4.124 4.340 -0.039 0.000 0.210 361 L C 2.092 178.407 176.870 -0.924 0.000 1.092 361 L CA 2.116 56.626 54.840 -0.550 0.000 0.759 361 L CB -1.250 40.566 42.059 -0.405 0.000 0.903 361 L HN 0.383 nan 8.230 nan 0.000 0.435 362 S N -1.427 114.028 115.700 -0.409 0.000 2.500 362 S HA -0.167 4.279 4.470 -0.039 0.000 0.239 362 S C 1.792 176.358 174.600 -0.058 0.000 0.989 362 S CA 0.826 58.979 58.200 -0.078 0.000 0.951 362 S CB -0.420 62.832 63.200 0.087 0.000 0.759 362 S HN 0.467 nan 8.310 nan 0.000 0.523 363 R N 0.345 120.748 120.500 -0.161 0.000 2.509 363 R HA 0.296 4.613 4.340 -0.039 0.000 0.300 363 R C 1.199 177.457 176.300 -0.070 0.000 0.985 363 R CA 0.452 56.534 56.100 -0.029 0.000 1.092 363 R CB 1.017 31.331 30.300 0.024 0.000 1.237 363 R HN 0.486 nan 8.270 nan 0.000 0.546 364 V N -3.312 116.434 119.914 -0.279 0.000 3.604 364 V HA 0.374 4.470 4.120 -0.039 0.000 0.277 364 V C 0.359 176.360 176.094 -0.154 0.000 1.399 364 V CA -0.235 61.925 62.300 -0.234 0.000 1.034 364 V CB -0.226 31.431 31.823 -0.277 0.000 0.824 364 V HN -0.070 nan 8.190 nan 0.000 0.439 365 F N 2.033 122.007 119.950 0.040 0.000 2.590 365 F HA 0.393 4.898 4.527 -0.037 0.000 0.389 365 F C 0.902 176.694 175.800 -0.012 0.000 1.049 365 F CA 0.322 58.296 58.000 -0.044 0.000 1.199 365 F CB -0.342 38.772 39.000 0.189 0.000 1.058 365 F HN 0.127 nan 8.300 nan 0.000 0.556 366 F N 0.638 120.669 119.950 0.134 0.000 3.034 366 F HA -0.294 4.209 4.527 -0.041 0.000 0.286 366 F C 1.046 176.893 175.800 0.077 0.000 0.804 366 F CA 0.267 58.291 58.000 0.042 0.000 1.161 366 F CB -1.891 37.074 39.000 -0.058 0.000 1.317 366 F HN 0.522 nan 8.300 nan 0.000 0.453 367 A N 0.311 123.217 122.820 0.143 0.000 3.118 367 A HA 0.503 4.800 4.320 -0.039 0.000 0.256 367 A C 1.486 179.030 177.584 -0.067 0.000 1.667 367 A CA 0.321 52.414 52.037 0.093 0.000 1.338 367 A CB -0.455 18.500 19.000 -0.076 0.000 1.127 367 A HN 0.485 nan 8.150 nan 0.000 0.634 368 S N 0.898 116.652 115.700 0.089 0.000 2.399 368 S HA -0.204 4.243 4.470 -0.039 0.000 0.231 368 S C 1.763 176.396 174.600 0.055 0.000 1.022 368 S CA 1.071 59.317 58.200 0.076 0.000 0.983 368 S CB -0.767 62.339 63.200 -0.156 0.000 0.803 368 S HN 1.001 nan 8.310 nan 0.000 0.480 369 W N 2.681 123.955 121.300 -0.042 0.000 2.364 369 W HA -0.045 4.591 4.660 -0.040 0.000 0.281 369 W C 1.609 178.107 176.519 -0.035 0.000 1.219 369 W CA 0.772 58.076 57.345 -0.068 0.000 1.220 369 W CB -0.804 28.611 29.460 -0.075 0.000 1.127 369 W HN 0.300 nan 8.180 nan 0.000 0.556 370 R N 0.763 120.728 120.500 -0.892 0.000 2.148 370 R HA -0.059 4.258 4.340 -0.039 0.000 0.227 370 R C 2.352 178.461 176.300 -0.319 0.000 1.103 370 R CA 1.535 57.120 56.100 -0.857 0.000 0.983 370 R CB -0.493 29.221 30.300 -0.977 0.000 0.874 370 R HN 0.127 nan 8.270 nan 0.000 0.451 371 V N 0.245 120.074 119.914 -0.142 0.000 2.407 371 V HA -0.154 3.942 4.120 -0.039 0.000 0.245 371 V C 2.267 178.357 176.094 -0.007 0.000 1.041 371 V CA 1.286 63.568 62.300 -0.030 0.000 1.040 371 V CB -0.130 31.744 31.823 0.086 0.000 0.671 371 V HN 0.075 nan 8.190 nan 0.000 0.455 372 V N -0.100 119.825 119.914 0.019 0.000 2.270 372 V HA -0.170 3.927 4.120 -0.039 0.000 0.245 372 V C 2.036 178.065 176.094 -0.109 0.000 1.043 372 V CA 1.999 64.237 62.300 -0.104 0.000 1.014 372 V CB -0.362 31.274 31.823 -0.311 0.000 0.645 372 V HN 0.440 nan 8.190 nan 0.000 0.447 373 L N -1.017 120.185 121.223 -0.035 0.000 2.590 373 L HA 0.214 4.530 4.340 -0.039 0.000 0.227 373 L C 1.213 178.105 176.870 0.037 0.000 1.099 373 L CA 0.441 55.307 54.840 0.043 0.000 0.872 373 L CB 0.010 42.174 42.059 0.176 0.000 1.088 373 L HN 0.288 nan 8.230 nan 0.000 0.479 374 E N 0.551 120.724 120.200 -0.045 0.000 2.651 374 E HA 0.277 4.604 4.350 -0.039 0.000 0.213 374 E C 0.748 177.305 176.600 -0.071 0.000 1.028 374 E CA 0.236 56.594 56.400 -0.069 0.000 1.183 374 E CB 0.643 30.243 29.700 -0.166 0.000 1.188 374 E HN 0.374 nan 8.360 nan 0.000 0.444 375 G N 0.467 109.241 108.800 -0.043 0.000 2.163 375 G HA2 -0.185 3.751 3.960 -0.039 0.000 0.213 375 G HA3 -0.185 3.751 3.960 -0.039 0.000 0.213 375 G C 0.670 175.542 174.900 -0.048 0.000 0.991 375 G CA -0.254 44.820 45.100 -0.043 0.000 0.653 375 G HN 0.805 nan 8.290 nan 0.000 0.518 376 G N -0.234 108.538 108.800 -0.048 0.000 2.598 376 G HA2 -0.049 3.888 3.960 -0.039 0.000 0.244 376 G HA3 -0.049 3.888 3.960 -0.039 0.000 0.244 376 G C 1.065 175.928 174.900 -0.062 0.000 1.302 376 G CA 0.980 46.053 45.100 -0.046 0.000 0.903 376 G HN 1.756 nan 8.290 nan 0.000 0.575 377 I N -2.640 117.893 120.570 -0.062 0.000 3.427 377 I HA 0.250 4.396 4.170 -0.039 0.000 0.288 377 I C 1.663 177.745 176.117 -0.059 0.000 1.249 377 I CA 1.476 62.737 61.300 -0.063 0.000 1.421 377 I CB -0.176 37.783 38.000 -0.068 0.000 1.086 377 I HN 0.287 nan 8.210 nan 0.000 0.448 378 D N 2.903 123.265 120.400 -0.064 0.000 2.092 378 D HA -0.095 4.522 4.640 -0.039 0.000 0.193 378 D C -0.335 175.899 176.300 -0.110 0.000 0.994 378 D CA 1.694 55.648 54.000 -0.077 0.000 0.828 378 D CB -1.708 39.045 40.800 -0.079 0.000 0.963 378 D HN 0.328 nan 8.370 nan 0.000 0.450 379 P HA -0.065 nan 4.420 nan 0.000 0.216 379 P C 1.598 178.840 177.300 -0.097 0.000 1.150 379 P CA 0.841 63.861 63.100 -0.132 0.000 0.837 379 P CB 0.045 31.680 31.700 -0.109 0.000 0.786 380 I N -1.525 119.006 120.570 -0.066 0.000 2.202 380 I HA -0.202 3.945 4.170 -0.039 0.000 0.242 380 I C 2.248 178.363 176.117 -0.003 0.000 1.091 380 I CA 1.256 62.539 61.300 -0.028 0.000 1.368 380 I CB -0.607 37.372 38.000 -0.035 0.000 1.058 380 I HN -0.119 nan 8.210 nan 0.000 0.410 381 L N 0.116 121.329 121.223 -0.017 0.000 2.131 381 L HA -0.175 4.142 4.340 -0.039 0.000 0.210 381 L C 2.723 179.617 176.870 0.041 0.000 1.092 381 L CA 1.278 56.127 54.840 0.015 0.000 0.759 381 L CB -0.475 41.587 42.059 0.005 0.000 0.903 381 L HN 0.161 nan 8.230 nan 0.000 0.435 382 R N -0.370 120.099 120.500 -0.052 0.000 2.092 382 R HA -0.082 4.235 4.340 -0.039 0.000 0.231 382 R C 2.375 178.707 176.300 0.052 0.000 1.119 382 R CA 1.118 57.151 56.100 -0.112 0.000 0.970 382 R CB -0.587 29.295 30.300 -0.696 0.000 0.864 382 R HN 0.415 nan 8.270 nan 0.000 0.440 383 G N 1.132 109.945 108.800 0.021 0.000 2.418 383 G HA2 -0.233 3.704 3.960 -0.039 0.000 0.217 383 G HA3 -0.233 3.704 3.960 -0.039 0.000 0.217 383 G C 1.418 176.390 174.900 0.121 0.000 1.158 383 G CA 0.465 45.624 45.100 0.100 0.000 0.771 383 G HN 0.136 nan 8.290 nan 0.000 0.545 384 L N -0.380 120.917 121.223 0.122 0.000 2.083 384 L HA -0.018 4.298 4.340 -0.039 0.000 0.209 384 L C 3.050 180.008 176.870 0.147 0.000 1.083 384 L CA 0.984 55.899 54.840 0.126 0.000 0.752 384 L CB -0.263 41.865 42.059 0.114 0.000 0.899 384 L HN 0.247 nan 8.230 nan 0.000 0.433 385 M N -1.149 118.580 119.600 0.215 0.000 2.288 385 M HA -0.038 4.418 4.480 -0.039 0.000 0.266 385 M C 1.841 178.386 176.300 0.409 0.000 1.072 385 M CA 1.362 56.828 55.300 0.276 0.000 1.132 385 M CB -0.111 32.725 32.600 0.392 0.000 1.386 385 M HN 0.233 nan 8.290 nan 0.000 0.432 386 A N -0.335 122.754 122.820 0.449 0.000 2.423 386 A HA 0.241 4.538 4.320 -0.039 0.000 0.246 386 A C 0.213 177.878 177.584 0.134 0.000 1.278 386 A CA -0.010 52.272 52.037 0.409 0.000 0.903 386 A CB -0.104 19.122 19.000 0.376 0.000 0.997 386 A HN 0.261 nan 8.150 nan 0.000 0.510 387 T N 1.670 116.238 114.554 0.022 0.000 2.861 387 T HA 0.539 4.866 4.350 -0.039 0.000 0.287 387 T C -3.041 171.596 174.700 -0.106 0.000 1.003 387 T CA -1.151 60.834 62.100 -0.193 0.000 0.977 387 T CB 1.912 70.441 68.868 -0.564 0.000 0.996 387 T HN -0.019 nan 8.240 nan 0.000 0.448 388 P HA 0.443 nan 4.420 nan 0.000 0.275 388 P C -0.629 176.662 177.300 -0.016 0.000 1.228 388 P CA -0.475 62.609 63.100 -0.027 0.000 0.786 388 P CB 0.376 32.066 31.700 -0.016 0.000 0.927 389 A N 2.412 125.252 122.820 0.034 0.000 2.346 389 A HA 0.198 4.495 4.320 -0.039 0.000 0.252 389 A C 0.367 177.985 177.584 0.058 0.000 1.089 389 A CA -0.294 51.778 52.037 0.057 0.000 0.797 389 A CB -0.070 18.971 19.000 0.068 0.000 1.047 389 A HN 0.552 nan 8.150 nan 0.000 0.494 390 K N 0.560 121.005 120.400 0.075 0.000 2.322 390 K HA 0.328 4.625 4.320 -0.039 0.000 0.283 390 K C -0.795 175.841 176.600 0.060 0.000 1.042 390 K CA -0.407 55.925 56.287 0.074 0.000 0.958 390 K CB 0.350 32.902 32.500 0.086 0.000 0.984 390 K HN 0.526 nan 8.250 nan 0.000 0.473 391 L N 4.260 125.514 121.223 0.052 0.000 2.326 391 L HA 0.222 4.538 4.340 -0.039 0.000 0.278 391 L C -0.464 176.431 176.870 0.041 0.000 1.092 391 L CA -0.097 54.769 54.840 0.043 0.000 0.810 391 L CB 0.812 42.891 42.059 0.034 0.000 1.153 391 L HN 0.684 nan 8.230 nan 0.000 0.439 392 N N 4.586 123.309 118.700 0.037 0.000 2.442 392 N HA 0.313 5.030 4.740 -0.039 0.000 0.265 392 N C -1.043 174.473 175.510 0.010 0.000 1.138 392 N CA 0.097 53.163 53.050 0.026 0.000 0.956 392 N CB 0.369 38.871 38.487 0.024 0.000 1.067 392 N HN 0.636 nan 8.380 nan 0.000 0.474 393 R N 2.304 122.809 120.500 0.009 0.000 2.854 393 R HA 0.231 4.548 4.340 -0.039 0.000 0.271 393 R C 0.744 177.040 176.300 -0.006 0.000 0.994 393 R CA -0.743 55.358 56.100 0.002 0.000 0.945 393 R CB 1.303 31.609 30.300 0.011 0.000 1.194 393 R HN 0.573 nan 8.270 nan 0.000 0.476 394 Q N 0.853 120.646 119.800 -0.012 0.000 2.226 394 Q HA -0.155 4.162 4.340 -0.039 0.000 0.204 394 Q C 0.702 176.697 176.000 -0.008 0.000 0.975 394 Q CA 1.492 57.283 55.803 -0.020 0.000 0.866 394 Q CB 0.033 28.759 28.738 -0.020 0.000 0.915 394 Q HN 0.459 nan 8.270 nan 0.000 0.440 395 N N -0.863 117.838 118.700 0.002 0.000 2.275 395 N HA 0.003 4.720 4.740 -0.039 0.000 0.236 395 N C -0.613 174.907 175.510 0.018 0.000 1.154 395 N CA 0.003 53.059 53.050 0.010 0.000 0.866 395 N CB 0.640 39.132 38.487 0.010 0.000 1.093 395 N HN 0.083 nan 8.380 nan 0.000 0.515 396 Q N 0.452 120.264 119.800 0.020 0.000 3.316 396 Q HA 0.378 4.695 4.340 -0.039 0.000 0.295 396 Q C 0.343 176.365 176.000 0.038 0.000 0.805 396 Q CA -0.119 55.703 55.803 0.031 0.000 0.914 396 Q CB 0.701 29.457 28.738 0.031 0.000 1.514 396 Q HN 0.175 nan 8.270 nan 0.000 0.387 397 I N 0.140 120.737 120.570 0.045 0.000 2.206 397 I HA 0.060 4.207 4.170 -0.039 0.000 0.239 397 I C 0.863 177.050 176.117 0.116 0.000 1.078 397 I CA 0.723 62.058 61.300 0.058 0.000 1.367 397 I CB 0.318 38.346 38.000 0.047 0.000 1.078 397 I HN 0.288 nan 8.210 nan 0.000 0.413 398 A N 0.227 123.127 122.820 0.133 0.000 2.488 398 A HA 0.557 4.854 4.320 -0.039 0.000 0.298 398 A C -0.618 177.009 177.584 0.072 0.000 1.044 398 A CA -0.604 51.513 52.037 0.133 0.000 0.693 398 A CB 1.128 20.256 19.000 0.214 0.000 1.272 398 A HN 0.040 nan 8.150 nan 0.000 0.402 399 V N 0.006 119.947 119.914 0.046 0.000 2.924 399 V HA 0.318 4.414 4.120 -0.039 0.000 0.305 399 V C 0.614 176.703 176.094 -0.008 0.000 1.073 399 V CA 0.331 62.639 62.300 0.013 0.000 1.098 399 V CB 0.783 32.604 31.823 -0.004 0.000 1.000 399 V HN 0.786 nan 8.190 nan 0.000 0.484 400 D N 0.997 121.385 120.400 -0.020 0.000 2.310 400 D HA -0.059 4.557 4.640 -0.039 0.000 0.212 400 D C 1.919 178.200 176.300 -0.032 0.000 0.965 400 D CA 0.885 54.869 54.000 -0.027 0.000 0.879 400 D CB 0.126 40.912 40.800 -0.024 0.000 0.921 400 D HN 0.746 nan 8.370 nan 0.000 0.510 401 E N 0.132 120.305 120.200 -0.044 0.000 2.204 401 E HA -0.114 4.213 4.350 -0.039 0.000 0.195 401 E C 2.155 178.795 176.600 0.067 0.000 0.990 401 E CA 0.573 56.964 56.400 -0.016 0.000 0.821 401 E CB 0.070 29.717 29.700 -0.088 0.000 0.750 401 E HN 0.579 nan 8.360 nan 0.000 0.477 402 I N -3.496 117.074 120.570 -0.001 0.000 4.035 402 I HA 0.234 4.380 4.170 -0.039 0.000 0.321 402 I C 2.203 178.228 176.117 -0.154 0.000 1.289 402 I CA -0.091 61.153 61.300 -0.094 0.000 1.236 402 I CB 0.181 38.092 38.000 -0.149 0.000 1.076 402 I HN -0.180 nan 8.210 nan 0.000 0.418 403 R N 0.979 121.425 120.500 -0.090 0.000 2.189 403 R HA 0.101 4.418 4.340 -0.039 0.000 0.203 403 R C 1.528 177.783 176.300 -0.075 0.000 1.012 403 R CA 0.753 56.801 56.100 -0.087 0.000 1.015 403 R CB 0.412 30.688 30.300 -0.041 0.000 0.938 403 R HN 0.342 nan 8.270 nan 0.000 0.472 404 E N -0.685 119.482 120.200 -0.054 0.000 2.391 404 E HA 0.099 4.425 4.350 -0.039 0.000 0.206 404 E C 0.753 177.339 176.600 -0.023 0.000 0.851 404 E CA 0.289 56.667 56.400 -0.037 0.000 1.059 404 E CB 0.743 30.429 29.700 -0.022 0.000 1.065 404 E HN 0.145 nan 8.360 nan 0.000 0.512 405 R N 0.808 121.305 120.500 -0.005 0.000 2.613 405 R HA 0.247 4.564 4.340 -0.039 0.000 0.361 405 R C 0.112 176.473 176.300 0.101 0.000 1.072 405 R CA -0.340 55.793 56.100 0.054 0.000 1.089 405 R CB 0.466 30.809 30.300 0.072 0.000 1.343 405 R HN -0.086 nan 8.270 nan 0.000 0.571 406 L N 1.374 122.550 121.223 -0.079 0.000 2.513 406 L HA 0.027 4.344 4.340 -0.039 0.000 0.272 406 L C 0.204 176.965 176.870 -0.181 0.000 1.187 406 L CA 1.100 55.716 54.840 -0.374 0.000 0.895 406 L CB -0.473 41.158 42.059 -0.713 0.000 1.147 406 L HN 0.413 nan 8.230 nan 0.000 0.483 407 F N 2.162 122.008 119.950 -0.174 0.000 3.084 407 F HA -0.345 4.160 4.527 -0.036 0.000 0.286 407 F C 1.634 177.523 175.800 0.149 0.000 0.855 407 F CA 0.442 58.488 58.000 0.078 0.000 1.091 407 F CB -1.126 37.887 39.000 0.021 0.000 1.177 407 F HN 0.686 nan 8.300 nan 0.000 0.542 408 E N 1.201 121.614 120.200 0.355 0.000 2.136 408 E HA -0.261 4.066 4.350 -0.039 0.000 0.202 408 E C 1.842 178.552 176.600 0.183 0.000 1.019 408 E CA 2.472 59.002 56.400 0.217 0.000 0.819 408 E CB -0.085 29.731 29.700 0.193 0.000 0.739 408 E HN 0.679 nan 8.360 nan 0.000 0.458 409 Q N -0.991 118.942 119.800 0.222 0.000 2.389 409 Q HA 0.001 4.318 4.340 -0.039 0.000 0.204 409 Q C 1.506 177.571 176.000 0.108 0.000 0.944 409 Q CA 1.152 57.046 55.803 0.152 0.000 0.908 409 Q CB 0.630 29.468 28.738 0.167 0.000 1.002 409 Q HN 0.400 nan 8.270 nan 0.000 0.493 410 V N -3.564 116.421 119.914 0.120 0.000 3.276 410 V HA 0.338 4.435 4.120 -0.039 0.000 0.319 410 V C 0.056 176.157 176.094 0.012 0.000 1.427 410 V CA -0.241 62.065 62.300 0.010 0.000 1.102 410 V CB 0.219 31.964 31.823 -0.131 0.000 1.020 410 V HN 0.012 nan 8.190 nan 0.000 0.456 411 M N 0.899 120.542 119.600 0.072 0.000 2.658 411 M HA 0.518 4.975 4.480 -0.039 0.000 0.295 411 M C 1.216 177.546 176.300 0.051 0.000 1.248 411 M CA -0.513 54.829 55.300 0.070 0.000 0.843 411 M CB 2.178 34.850 32.600 0.120 0.000 1.749 411 M HN 0.228 nan 8.290 nan 0.000 0.464 412 R N 0.833 121.355 120.500 0.037 0.000 2.120 412 R HA 0.083 4.400 4.340 -0.039 0.000 0.234 412 R C 0.537 176.851 176.300 0.024 0.000 1.123 412 R CA 1.230 57.343 56.100 0.023 0.000 0.975 412 R CB -0.422 29.885 30.300 0.012 0.000 0.866 412 R HN 0.710 nan 8.270 nan 0.000 0.446 413 I N -4.232 116.356 120.570 0.030 0.000 3.102 413 I HA 0.582 4.728 4.170 -0.039 0.000 0.310 413 I C -0.320 175.820 176.117 0.038 0.000 1.246 413 I CA -1.553 59.763 61.300 0.026 0.000 0.979 413 I CB 1.917 39.922 38.000 0.008 0.000 1.267 413 I HN -0.051 nan 8.210 nan 0.000 0.451 414 G N 3.205 112.024 108.800 0.032 0.000 2.380 414 G HA2 0.432 4.368 3.960 -0.039 0.000 0.242 414 G HA3 0.432 4.368 3.960 -0.039 0.000 0.242 414 G C -0.274 174.615 174.900 -0.019 0.000 1.298 414 G CA -0.480 44.635 45.100 0.026 0.000 0.878 414 G HN 0.571 nan 8.290 nan 0.000 0.542 415 L N 0.991 122.175 121.223 -0.065 0.000 2.448 415 L HA 0.417 4.734 4.340 -0.039 0.000 0.258 415 L C -0.067 176.706 176.870 -0.162 0.000 1.104 415 L CA -0.884 53.886 54.840 -0.117 0.000 0.800 415 L CB 1.123 43.081 42.059 -0.167 0.000 1.241 415 L HN 0.378 nan 8.230 nan 0.000 0.472 416 D N 0.634 120.935 120.400 -0.166 0.000 2.454 416 D HA 0.161 4.778 4.640 -0.039 0.000 0.247 416 D C 0.357 176.515 176.300 -0.237 0.000 1.129 416 D CA -0.505 53.390 54.000 -0.175 0.000 0.877 416 D CB 1.645 42.371 40.800 -0.124 0.000 1.082 416 D HN 0.282 nan 8.370 nan 0.000 0.537 417 L N 6.553 127.582 121.223 -0.323 0.000 2.017 417 L HA 0.069 4.386 4.340 -0.039 0.000 0.208 417 L C -1.046 175.573 176.870 -0.418 0.000 1.073 417 L CA 1.913 56.500 54.840 -0.421 0.000 0.745 417 L CB -1.169 40.543 42.059 -0.579 0.000 0.894 417 L HN 0.338 nan 8.230 nan 0.000 0.432 418 P HA -0.172 nan 4.420 nan 0.000 0.215 418 P C 1.544 178.610 177.300 -0.390 0.000 1.157 418 P CA 2.162 64.909 63.100 -0.589 0.000 0.874 418 P CB -0.172 31.395 31.700 -0.221 0.000 0.790 419 A N -0.894 121.797 122.820 -0.214 0.000 1.898 419 A HA -0.150 4.146 4.320 -0.039 0.000 0.216 419 A C 2.218 179.715 177.584 -0.145 0.000 1.181 419 A CA 1.340 53.292 52.037 -0.142 0.000 0.620 419 A CB -1.656 17.274 19.000 -0.117 0.000 0.819 419 A HN 0.098 nan 8.150 nan 0.000 0.442 420 L N -0.227 120.908 121.223 -0.147 0.000 2.042 420 L HA -0.264 4.053 4.340 -0.039 0.000 0.210 420 L C 2.354 179.198 176.870 -0.042 0.000 1.076 420 L CA 1.783 56.599 54.840 -0.040 0.000 0.749 420 L CB -0.738 41.285 42.059 -0.060 0.000 0.893 420 L HN 0.523 nan 8.230 nan 0.000 0.432 421 N N -0.358 118.213 118.700 -0.215 0.000 2.069 421 N HA -0.230 4.487 4.740 -0.039 0.000 0.191 421 N C 1.927 177.375 175.510 -0.104 0.000 1.031 421 N CA 1.417 54.308 53.050 -0.264 0.000 0.852 421 N CB -0.168 37.878 38.487 -0.733 0.000 1.018 421 N HN 0.320 nan 8.380 nan 0.000 0.423 422 M N 0.202 119.760 119.600 -0.069 0.000 2.132 422 M HA -0.167 4.290 4.480 -0.039 0.000 0.263 422 M C 2.333 178.649 176.300 0.027 0.000 1.065 422 M CA 1.331 56.661 55.300 0.051 0.000 1.122 422 M CB -0.153 32.503 32.600 0.093 0.000 1.365 422 M HN 0.098 nan 8.290 nan 0.000 0.411 423 Q N 0.505 120.266 119.800 -0.064 0.000 2.167 423 Q HA -0.172 4.145 4.340 -0.039 0.000 0.202 423 Q C 1.945 177.940 176.000 -0.009 0.000 0.970 423 Q CA 1.588 57.272 55.803 -0.199 0.000 0.855 423 Q CB -0.067 28.309 28.738 -0.603 0.000 0.911 423 Q HN 0.184 nan 8.270 nan 0.000 0.438 424 R N -0.176 120.430 120.500 0.176 0.000 2.075 424 R HA -0.071 4.246 4.340 -0.039 0.000 0.232 424 R C 2.189 178.530 176.300 0.069 0.000 1.126 424 R CA 1.838 58.093 56.100 0.258 0.000 0.963 424 R CB -0.636 29.715 30.300 0.084 0.000 0.858 424 R HN 0.430 nan 8.270 nan 0.000 0.435 425 S N -0.114 115.615 115.700 0.049 0.000 2.382 425 S HA -0.160 4.286 4.470 -0.039 0.000 0.228 425 S C 1.961 176.668 174.600 0.178 0.000 1.027 425 S CA 1.080 59.331 58.200 0.084 0.000 0.991 425 S CB -0.320 62.944 63.200 0.107 0.000 0.823 425 S HN 0.371 nan 8.310 nan 0.000 0.469 426 R N 1.285 121.897 120.500 0.188 0.000 2.073 426 R HA -0.008 4.309 4.340 -0.039 0.000 0.229 426 R C 2.239 178.668 176.300 0.214 0.000 1.120 426 R CA 1.349 57.571 56.100 0.203 0.000 0.967 426 R CB -0.638 29.801 30.300 0.232 0.000 0.862 426 R HN 0.480 nan 8.270 nan 0.000 0.436 427 D N 0.458 121.041 120.400 0.305 0.000 2.158 427 D HA -0.201 4.416 4.640 -0.039 0.000 0.197 427 D C 1.280 177.794 176.300 0.355 0.000 0.995 427 D CA 1.445 55.658 54.000 0.356 0.000 0.846 427 D CB -0.079 41.122 40.800 0.668 0.000 0.941 427 D HN 0.429 nan 8.370 nan 0.000 0.456 428 H N -1.537 117.630 119.070 0.162 0.000 2.539 428 H HA 0.227 4.759 4.556 -0.040 0.000 0.267 428 H C 1.176 176.570 175.328 0.109 0.000 0.982 428 H CA 0.114 56.239 56.048 0.127 0.000 1.146 428 H CB 0.295 30.134 29.762 0.129 0.000 1.382 428 H HN 0.292 nan 8.280 nan 0.000 0.577 429 G N 1.646 110.570 108.800 0.208 0.000 2.225 429 G HA2 -0.297 3.639 3.960 -0.039 0.000 0.267 429 G HA3 -0.297 3.639 3.960 -0.039 0.000 0.267 429 G C 0.141 175.145 174.900 0.173 0.000 1.024 429 G CA 0.012 45.198 45.100 0.143 0.000 0.784 429 G HN 0.276 nan 8.290 nan 0.000 0.507 430 L N 0.424 121.785 121.223 0.229 0.000 2.380 430 L HA 0.330 4.646 4.340 -0.039 0.000 0.273 430 L C -1.162 175.882 176.870 0.289 0.000 1.138 430 L CA -1.865 53.155 54.840 0.301 0.000 0.832 430 L CB 0.482 42.728 42.059 0.312 0.000 1.124 430 L HN -0.026 nan 8.230 nan 0.000 0.454 431 P HA 0.057 nan 4.420 nan 0.000 0.269 431 P C 0.133 177.577 177.300 0.240 0.000 1.217 431 P CA -0.223 62.936 63.100 0.098 0.000 0.783 431 P CB 0.503 32.044 31.700 -0.266 0.000 0.898 432 G N -0.364 108.514 108.800 0.130 0.000 2.588 432 G HA2 -0.005 3.931 3.960 -0.039 0.000 0.278 432 G HA3 -0.005 3.931 3.960 -0.039 0.000 0.278 432 G C 0.353 175.409 174.900 0.260 0.000 1.307 432 G CA -0.203 45.006 45.100 0.182 0.000 1.016 432 G HN 0.485 nan 8.290 nan 0.000 0.503 433 Y N 0.396 120.752 120.300 0.092 0.000 2.040 433 Y HA -0.267 4.261 4.550 -0.037 0.000 0.275 433 Y C 2.721 178.687 175.900 0.111 0.000 1.171 433 Y CA 2.744 60.904 58.100 0.101 0.000 1.123 433 Y CB -0.228 38.223 38.460 -0.015 0.000 0.963 433 Y HN 0.417 nan 8.280 nan 0.000 0.493 434 N N 0.209 118.909 118.700 0.001 0.000 2.223 434 N HA -0.134 4.582 4.740 -0.039 0.000 0.185 434 N C 1.905 177.350 175.510 -0.107 0.000 1.016 434 N CA 1.335 54.321 53.050 -0.107 0.000 0.863 434 N CB -0.731 37.761 38.487 0.008 0.000 0.983 434 N HN 0.555 nan 8.380 nan 0.000 0.429 435 A N -0.403 122.349 122.820 -0.112 0.000 1.930 435 A HA -0.097 4.200 4.320 -0.039 0.000 0.217 435 A C 2.023 179.430 177.584 -0.294 0.000 1.175 435 A CA 0.913 52.814 52.037 -0.227 0.000 0.627 435 A CB -0.958 17.849 19.000 -0.323 0.000 0.815 435 A HN 0.409 nan 8.150 nan 0.000 0.443 436 W N -0.224 121.068 121.300 -0.013 0.000 2.418 436 W HA -0.031 4.602 4.660 -0.045 0.000 0.292 436 W C 2.514 179.050 176.519 0.029 0.000 1.213 436 W CA 0.677 58.041 57.345 0.031 0.000 1.283 436 W CB 0.005 29.457 29.460 -0.012 0.000 1.119 436 W HN 0.162 nan 8.180 nan 0.000 0.542 437 R N 0.344 120.850 120.500 0.010 0.000 2.091 437 R HA -0.135 4.182 4.340 -0.039 0.000 0.238 437 R C 2.020 178.317 176.300 -0.004 0.000 1.136 437 R CA 1.431 57.483 56.100 -0.079 0.000 0.959 437 R CB -0.998 29.134 30.300 -0.279 0.000 0.856 437 R HN 0.290 nan 8.270 nan 0.000 0.437 438 R N 0.100 120.590 120.500 -0.017 0.000 2.073 438 R HA -0.149 4.167 4.340 -0.039 0.000 0.234 438 R C 2.267 178.573 176.300 0.010 0.000 1.134 438 R CA 1.493 57.583 56.100 -0.017 0.000 0.952 438 R CB -0.451 29.825 30.300 -0.040 0.000 0.850 438 R HN 0.152 nan 8.270 nan 0.000 0.433 439 F N 0.766 120.675 119.950 -0.068 0.000 2.120 439 F HA -0.256 4.248 4.527 -0.038 0.000 0.300 439 F C 1.747 177.584 175.800 0.062 0.000 1.095 439 F CA 1.506 59.493 58.000 -0.022 0.000 1.249 439 F CB -0.385 38.595 39.000 -0.033 0.000 0.995 439 F HN 0.059 nan 8.300 nan 0.000 0.480 440 c N 1.161 119.748 118.600 -0.022 0.000 2.576 440 c HA 0.366 4.912 4.570 -0.039 0.000 0.267 440 c C 1.838 175.901 174.090 -0.044 0.000 1.364 440 c CA 0.576 56.875 56.329 -0.050 0.000 1.723 440 c CB -1.558 41.036 42.510 0.141 0.000 1.778 440 c HN 0.913 nan 8.230 nan 0.000 0.572 441 G N 1.064 109.823 108.800 -0.067 0.000 2.198 441 G HA2 -0.256 3.681 3.960 -0.039 0.000 0.260 441 G HA3 -0.256 3.681 3.960 -0.039 0.000 0.260 441 G C -0.166 174.725 174.900 -0.016 0.000 1.025 441 G CA 0.111 45.184 45.100 -0.045 0.000 0.769 441 G HN 0.564 nan 8.290 nan 0.000 0.507 442 L N -0.259 120.959 121.223 -0.009 0.000 2.331 442 L HA 0.506 4.822 4.340 -0.039 0.000 0.275 442 L C -1.941 174.917 176.870 -0.021 0.000 1.022 442 L CA -2.615 52.221 54.840 -0.007 0.000 0.812 442 L CB 1.663 43.720 42.059 -0.003 0.000 1.257 442 L HN -0.170 nan 8.230 nan 0.000 0.435 443 P HA 0.015 nan 4.420 nan 0.000 0.265 443 P C -1.345 175.948 177.300 -0.013 0.000 1.193 443 P CA -0.040 63.056 63.100 -0.006 0.000 0.765 443 P CB 0.366 32.071 31.700 0.009 0.000 0.823 444 Q N 4.595 124.389 119.800 -0.009 0.000 2.430 444 Q HA 0.281 4.598 4.340 -0.039 0.000 0.245 444 Q C -2.064 173.960 176.000 0.039 0.000 1.021 444 Q CA -1.842 53.957 55.803 -0.006 0.000 0.867 444 Q CB 0.418 29.146 28.738 -0.018 0.000 1.210 444 Q HN 0.359 nan 8.270 nan 0.000 0.487 445 P HA -0.040 nan 4.420 nan 0.000 0.267 445 P C -0.365 176.986 177.300 0.085 0.000 1.209 445 P CA 0.117 63.272 63.100 0.092 0.000 0.763 445 P CB 1.243 33.022 31.700 0.131 0.000 0.816 446 E N 0.982 121.216 120.200 0.057 0.000 2.447 446 E HA 0.055 4.382 4.350 -0.039 0.000 0.204 446 E C 0.970 177.596 176.600 0.044 0.000 0.977 446 E CA 0.683 57.113 56.400 0.049 0.000 0.950 446 E CB 0.451 30.172 29.700 0.034 0.000 0.975 446 E HN 0.595 nan 8.360 nan 0.000 0.496 447 T N -3.065 111.514 114.554 0.042 0.000 2.888 447 T HA 0.338 4.664 4.350 -0.039 0.000 0.288 447 T C 1.114 175.834 174.700 0.035 0.000 1.063 447 T CA -0.480 61.641 62.100 0.035 0.000 1.010 447 T CB 1.821 70.706 68.868 0.028 0.000 1.214 447 T HN -0.214 nan 8.240 nan 0.000 0.533 448 V N 1.277 121.208 119.914 0.029 0.000 2.343 448 V HA 0.077 4.174 4.120 -0.039 0.000 0.247 448 V C 2.455 178.562 176.094 0.022 0.000 1.051 448 V CA 2.896 65.211 62.300 0.025 0.000 1.036 448 V CB -1.276 30.560 31.823 0.022 0.000 0.654 448 V HN 1.094 nan 8.190 nan 0.000 0.451 449 G N -1.346 107.467 108.800 0.022 0.000 2.446 449 G HA2 -0.304 3.632 3.960 -0.039 0.000 0.217 449 G HA3 -0.304 3.632 3.960 -0.039 0.000 0.217 449 G C 1.438 176.353 174.900 0.024 0.000 1.168 449 G CA 1.015 46.127 45.100 0.020 0.000 0.771 449 G HN 0.592 nan 8.290 nan 0.000 0.551 450 Q N -0.720 119.097 119.800 0.029 0.000 2.119 450 Q HA 0.013 4.330 4.340 -0.039 0.000 0.201 450 Q C 2.467 178.494 176.000 0.046 0.000 0.972 450 Q CA 0.899 56.724 55.803 0.036 0.000 0.847 450 Q CB -0.213 28.549 28.738 0.039 0.000 0.903 450 Q HN 0.412 nan 8.270 nan 0.000 0.433 451 L N 0.241 121.492 121.223 0.046 0.000 2.093 451 L HA -0.017 4.300 4.340 -0.039 0.000 0.208 451 L C 2.076 178.961 176.870 0.026 0.000 1.085 451 L CA 1.984 56.851 54.840 0.044 0.000 0.755 451 L CB -0.893 41.178 42.059 0.019 0.000 0.904 451 L HN 0.182 nan 8.230 nan 0.000 0.435 452 G N -1.865 106.946 108.800 0.019 0.000 2.442 452 G HA2 -0.264 3.673 3.960 -0.039 0.000 0.219 452 G HA3 -0.264 3.673 3.960 -0.039 0.000 0.219 452 G C 1.440 176.350 174.900 0.018 0.000 1.141 452 G CA 1.270 46.379 45.100 0.014 0.000 0.763 452 G HN 0.427 nan 8.290 nan 0.000 0.554 453 T N 0.656 115.225 114.554 0.024 0.000 2.737 453 T HA -0.082 4.244 4.350 -0.039 0.000 0.265 453 T C 2.568 177.287 174.700 0.031 0.000 1.038 453 T CA 1.185 63.300 62.100 0.025 0.000 1.144 453 T CB -0.257 68.627 68.868 0.025 0.000 0.866 453 T HN 0.063 nan 8.240 nan 0.000 0.434 454 V N 1.605 121.546 119.914 0.046 0.000 2.343 454 V HA -0.061 4.036 4.120 -0.039 0.000 0.247 454 V C 2.314 178.439 176.094 0.052 0.000 1.051 454 V CA 1.431 63.769 62.300 0.063 0.000 1.036 454 V CB -0.596 31.294 31.823 0.111 0.000 0.654 454 V HN 0.453 nan 8.190 nan 0.000 0.451 455 L N -0.955 120.288 121.223 0.034 0.000 2.554 455 L HA 0.138 4.454 4.340 -0.039 0.000 0.226 455 L C 1.203 178.077 176.870 0.006 0.000 1.137 455 L CA 0.250 55.097 54.840 0.012 0.000 0.863 455 L CB -0.366 41.684 42.059 -0.015 0.000 0.985 455 L HN 0.300 nan 8.230 nan 0.000 0.451 456 R N 1.105 121.612 120.500 0.012 0.000 3.516 456 R HA -0.203 4.114 4.340 -0.039 0.000 0.271 456 R C -0.222 176.081 176.300 0.004 0.000 1.098 456 R CA 0.485 56.590 56.100 0.008 0.000 0.732 456 R CB -1.822 28.482 30.300 0.007 0.000 1.152 456 R HN 0.363 nan 8.270 nan 0.000 0.455 457 N N 0.126 118.827 118.700 0.002 0.000 3.049 457 N HA 0.013 4.729 4.740 -0.039 0.000 0.241 457 N C -0.073 175.437 175.510 -0.000 0.000 1.323 457 N CA -0.365 52.685 53.050 -0.000 0.000 0.824 457 N CB 1.004 39.487 38.487 -0.006 0.000 1.557 457 N HN 0.047 nan 8.380 nan 0.000 0.612 458 L N 3.875 125.100 121.223 0.003 0.000 2.156 458 L HA 0.179 4.496 4.340 -0.039 0.000 0.208 458 L C 2.100 178.972 176.870 0.004 0.000 1.095 458 L CA 1.848 56.691 54.840 0.005 0.000 0.770 458 L CB -0.311 41.753 42.059 0.007 0.000 0.914 458 L HN 0.596 nan 8.230 nan 0.000 0.439 459 K N -0.790 119.612 120.400 0.003 0.000 2.026 459 K HA -0.206 4.091 4.320 -0.039 0.000 0.208 459 K C 2.134 178.735 176.600 0.002 0.000 1.048 459 K CA 1.746 58.035 56.287 0.003 0.000 0.929 459 K CB -0.316 32.186 32.500 0.003 0.000 0.713 459 K HN 0.306 nan 8.250 nan 0.000 0.439 460 L N 1.240 122.462 121.223 -0.002 0.000 2.042 460 L HA -0.119 4.198 4.340 -0.039 0.000 0.210 460 L C 2.228 179.094 176.870 -0.007 0.000 1.076 460 L CA 2.133 56.969 54.840 -0.007 0.000 0.749 460 L CB -0.792 41.256 42.059 -0.019 0.000 0.893 460 L HN 0.243 nan 8.230 nan 0.000 0.432 461 A N -0.655 122.159 122.820 -0.009 0.000 1.902 461 A HA -0.211 4.086 4.320 -0.039 0.000 0.217 461 A C 2.456 180.046 177.584 0.008 0.000 1.181 461 A CA 1.677 53.709 52.037 -0.009 0.000 0.623 461 A CB -0.541 18.456 19.000 -0.004 0.000 0.818 461 A HN 0.483 nan 8.150 nan 0.000 0.443 462 R N -0.326 120.180 120.500 0.010 0.000 2.073 462 R HA -0.130 4.187 4.340 -0.039 0.000 0.234 462 R C 2.263 178.575 176.300 0.019 0.000 1.134 462 R CA 1.781 57.890 56.100 0.015 0.000 0.952 462 R CB -0.323 29.984 30.300 0.011 0.000 0.850 462 R HN 0.523 nan 8.270 nan 0.000 0.433 463 K N 0.567 120.976 120.400 0.015 0.000 2.044 463 K HA -0.160 4.136 4.320 -0.039 0.000 0.210 463 K C 2.183 178.805 176.600 0.036 0.000 1.049 463 K CA 1.399 57.696 56.287 0.017 0.000 0.927 463 K CB -0.246 32.262 32.500 0.013 0.000 0.713 463 K HN 0.134 nan 8.250 nan 0.000 0.443 464 L N 0.337 121.594 121.223 0.057 0.000 2.042 464 L HA -0.213 4.104 4.340 -0.039 0.000 0.210 464 L C 2.519 179.494 176.870 0.174 0.000 1.076 464 L CA 0.929 55.852 54.840 0.139 0.000 0.749 464 L CB -0.328 41.773 42.059 0.070 0.000 0.893 464 L HN 0.274 nan 8.230 nan 0.000 0.432 465 M N -0.919 118.738 119.600 0.095 0.000 2.319 465 M HA -0.110 4.346 4.480 -0.039 0.000 0.265 465 M C 2.141 178.481 176.300 0.067 0.000 1.068 465 M CA 1.280 56.635 55.300 0.091 0.000 1.118 465 M CB -0.879 31.754 32.600 0.055 0.000 1.395 465 M HN 0.181 nan 8.290 nan 0.000 0.435 466 E N 0.187 120.409 120.200 0.037 0.000 2.150 466 E HA -0.133 4.194 4.350 -0.039 0.000 0.193 466 E C 2.067 178.656 176.600 -0.018 0.000 0.985 466 E CA 0.869 57.275 56.400 0.009 0.000 0.814 466 E CB -0.244 29.456 29.700 -0.001 0.000 0.752 466 E HN 0.522 nan 8.360 nan 0.000 0.466 467 Q N -0.572 119.199 119.800 -0.048 0.000 2.089 467 Q HA -0.022 4.295 4.340 -0.039 0.000 0.195 467 Q C 1.794 177.680 176.000 -0.191 0.000 0.963 467 Q CA 1.076 56.766 55.803 -0.188 0.000 0.834 467 Q CB -0.212 28.302 28.738 -0.373 0.000 0.906 467 Q HN 0.432 nan 8.270 nan 0.000 0.452 468 Y N -0.834 119.472 120.300 0.010 0.000 2.481 468 Y HA 0.229 4.782 4.550 0.005 0.000 0.258 468 Y C 1.810 177.722 175.900 0.021 0.000 1.103 468 Y CA 0.577 58.688 58.100 0.019 0.000 1.287 468 Y CB 0.446 38.918 38.460 0.020 0.000 1.108 468 Y HN 0.289 nan 8.280 nan 0.000 0.529 469 G N -0.189 108.705 108.800 0.157 0.000 2.708 469 G HA2 -0.344 3.593 3.960 -0.039 0.000 0.229 469 G HA3 -0.344 3.593 3.960 -0.039 0.000 0.229 469 G C 0.592 175.548 174.900 0.093 0.000 1.236 469 G CA 0.805 45.964 45.100 0.099 0.000 0.749 469 G HN 0.483 nan 8.290 nan 0.000 0.515 470 T N 0.446 115.066 114.554 0.110 0.000 2.909 470 T HA 0.661 4.988 4.350 -0.039 0.000 0.299 470 T C -2.088 172.650 174.700 0.064 0.000 1.073 470 T CA -0.717 61.430 62.100 0.078 0.000 0.999 470 T CB 2.334 71.242 68.868 0.066 0.000 1.098 470 T HN -0.049 nan 8.240 nan 0.000 0.477 471 P HA 0.043 nan 4.420 nan 0.000 0.226 471 P C 1.212 178.571 177.300 0.097 0.000 1.153 471 P CA 0.472 63.604 63.100 0.054 0.000 0.777 471 P CB 0.159 31.928 31.700 0.116 0.000 0.794 472 N N -0.453 118.293 118.700 0.077 0.000 2.364 472 N HA -0.086 4.631 4.740 -0.039 0.000 0.183 472 N C 0.973 176.512 175.510 0.049 0.000 1.022 472 N CA 0.992 54.083 53.050 0.068 0.000 0.883 472 N CB -0.540 37.975 38.487 0.047 0.000 0.965 472 N HN 0.173 nan 8.380 nan 0.000 0.438 473 N N 0.249 118.959 118.700 0.017 0.000 2.254 473 N HA 0.190 4.907 4.740 -0.039 0.000 0.190 473 N C 0.093 175.461 175.510 -0.237 0.000 1.107 473 N CA -0.093 52.964 53.050 0.013 0.000 0.869 473 N CB 0.601 39.168 38.487 0.134 0.000 0.983 473 N HN 0.224 nan 8.380 nan 0.000 0.487 474 I N 1.900 122.162 120.570 -0.514 0.000 2.668 474 I HA -0.073 4.073 4.170 -0.039 0.000 0.285 474 I C 0.197 176.082 176.117 -0.386 0.000 1.168 474 I CA 0.155 60.796 61.300 -1.099 0.000 1.424 474 I CB 0.277 37.815 38.000 -0.771 0.000 1.377 474 I HN -0.076 nan 8.210 nan 0.000 0.560 475 D N 5.715 125.965 120.400 -0.250 0.000 2.443 475 D HA -0.041 4.575 4.640 -0.039 0.000 0.239 475 D C 1.136 177.518 176.300 0.137 0.000 1.136 475 D CA -0.137 53.920 54.000 0.096 0.000 0.879 475 D CB 1.470 42.408 40.800 0.230 0.000 1.195 475 D HN 0.442 nan 8.370 nan 0.000 0.443 476 I N 2.108 122.789 120.570 0.186 0.000 2.151 476 I HA -0.245 3.902 4.170 -0.039 0.000 0.243 476 I C 1.953 178.154 176.117 0.141 0.000 1.080 476 I CA 1.448 62.843 61.300 0.158 0.000 1.339 476 I CB -0.320 37.684 38.000 0.007 0.000 1.039 476 I HN 0.659 nan 8.210 nan 0.000 0.409 477 W N 0.339 121.640 121.300 0.002 0.000 2.355 477 W HA -0.305 4.326 4.660 -0.048 0.000 0.309 477 W C 2.498 179.030 176.519 0.022 0.000 1.206 477 W CA 2.409 59.752 57.345 -0.003 0.000 1.284 477 W CB -0.430 29.025 29.460 -0.009 0.000 1.145 477 W HN 0.244 nan 8.180 nan 0.000 0.502 478 M N 0.987 120.728 119.600 0.235 0.000 2.067 478 M HA 0.032 4.489 4.480 -0.039 0.000 0.260 478 M C 2.276 178.472 176.300 -0.174 0.000 1.069 478 M CA 2.645 57.970 55.300 0.042 0.000 1.117 478 M CB -1.376 31.389 32.600 0.276 0.000 1.334 478 M HN 0.060 nan 8.290 nan 0.000 0.407 479 G N -1.199 107.517 108.800 -0.140 0.000 2.421 479 G HA2 -0.142 3.794 3.960 -0.039 0.000 0.216 479 G HA3 -0.142 3.794 3.960 -0.039 0.000 0.216 479 G C 1.517 176.365 174.900 -0.086 0.000 1.171 479 G CA 0.835 45.771 45.100 -0.274 0.000 0.775 479 G HN 0.652 nan 8.290 nan 0.000 0.543 480 G N 0.659 109.445 108.800 -0.024 0.000 2.459 480 G HA2 -0.185 3.752 3.960 -0.039 0.000 0.217 480 G HA3 -0.185 3.752 3.960 -0.039 0.000 0.217 480 G C 1.923 176.702 174.900 -0.202 0.000 1.183 480 G CA 2.252 47.314 45.100 -0.064 0.000 0.776 480 G HN 0.926 nan 8.290 nan 0.000 0.552 481 V N -1.848 117.801 119.914 -0.442 0.000 3.217 481 V HA 0.084 4.180 4.120 -0.039 0.000 0.264 481 V C 2.405 178.321 176.094 -0.296 0.000 1.135 481 V CA 1.982 64.010 62.300 -0.454 0.000 1.142 481 V CB -0.019 31.303 31.823 -0.835 0.000 0.754 481 V HN 0.189 nan 8.190 nan 0.000 0.484 482 S N -0.126 115.423 115.700 -0.252 0.000 2.436 482 S HA 0.034 4.481 4.470 -0.039 0.000 0.228 482 S C 0.853 175.391 174.600 -0.103 0.000 1.014 482 S CA 0.412 58.513 58.200 -0.166 0.000 0.950 482 S CB -0.305 62.789 63.200 -0.177 0.000 0.784 482 S HN 0.776 nan 8.310 nan 0.000 0.504 483 E N 2.635 122.790 120.200 -0.075 0.000 2.413 483 E HA 0.072 4.399 4.350 -0.039 0.000 0.263 483 E C -2.444 174.138 176.600 -0.030 0.000 1.015 483 E CA -1.562 54.826 56.400 -0.019 0.000 0.916 483 E CB 0.141 29.861 29.700 0.034 0.000 0.947 483 E HN 0.201 nan 8.360 nan 0.000 0.440 484 P HA -0.042 nan 4.420 nan 0.000 0.268 484 P C -0.269 177.019 177.300 -0.019 0.000 1.204 484 P CA 0.353 63.444 63.100 -0.015 0.000 0.768 484 P CB 0.495 32.193 31.700 -0.004 0.000 0.842 485 L N 2.864 124.072 121.223 -0.026 0.000 2.456 485 L HA 0.145 4.462 4.340 -0.039 0.000 0.272 485 L C 1.356 178.211 176.870 -0.026 0.000 1.189 485 L CA -0.110 54.709 54.840 -0.035 0.000 0.846 485 L CB -0.169 41.869 42.059 -0.035 0.000 1.111 485 L HN 0.321 nan 8.230 nan 0.000 0.475 486 K N 2.282 122.663 120.400 -0.032 0.000 2.319 486 K HA 0.098 4.395 4.320 -0.039 0.000 0.265 486 K C 0.268 176.856 176.600 -0.020 0.000 1.000 486 K CA -0.419 55.857 56.287 -0.019 0.000 0.943 486 K CB 0.461 32.952 32.500 -0.014 0.000 0.950 486 K HN 0.457 nan 8.250 nan 0.000 0.485 487 R N 2.352 122.845 120.500 -0.011 0.000 2.480 487 R HA -0.125 4.192 4.340 -0.039 0.000 0.303 487 R C -0.403 175.889 176.300 -0.014 0.000 0.985 487 R CA 0.932 57.026 56.100 -0.010 0.000 1.051 487 R CB 0.005 30.302 30.300 -0.004 0.000 0.935 487 R HN 0.651 nan 8.270 nan 0.000 0.410 488 K N 0.805 121.196 120.400 -0.015 0.000 3.274 488 K HA -0.195 4.101 4.320 -0.039 0.000 0.300 488 K C 0.127 176.705 176.600 -0.035 0.000 1.230 488 K CA 1.084 57.361 56.287 -0.018 0.000 0.884 488 K CB -1.186 31.307 32.500 -0.010 0.000 1.242 488 K HN 0.903 nan 8.250 nan 0.000 0.467 489 G N -0.433 108.339 108.800 -0.047 0.000 2.644 489 G HA2 0.563 4.499 3.960 -0.039 0.000 0.307 489 G HA3 0.563 4.499 3.960 -0.039 0.000 0.307 489 G C 0.087 174.935 174.900 -0.088 0.000 1.250 489 G CA -0.663 44.388 45.100 -0.081 0.000 0.996 489 G HN 0.034 nan 8.290 nan 0.000 0.489 490 R N -0.478 119.939 120.500 -0.138 0.000 2.596 490 R HA 0.252 4.568 4.340 -0.039 0.000 0.369 490 R C 0.007 176.205 176.300 -0.171 0.000 1.042 490 R CA -0.119 55.920 56.100 -0.102 0.000 1.120 490 R CB 0.300 30.581 30.300 -0.032 0.000 1.353 490 R HN 0.543 nan 8.270 nan 0.000 0.564 491 V N -4.017 115.761 119.914 -0.227 0.000 3.078 491 V HA 0.920 5.017 4.120 -0.039 0.000 0.311 491 V C 0.352 176.367 176.094 -0.132 0.000 1.138 491 V CA -1.062 61.093 62.300 -0.241 0.000 1.007 491 V CB 1.821 33.400 31.823 -0.406 0.000 1.045 491 V HN 0.063 nan 8.190 nan 0.000 0.432 492 G N 0.768 109.510 108.800 -0.096 0.000 2.535 492 G HA2 0.555 4.492 3.960 -0.039 0.000 0.282 492 G HA3 0.555 4.492 3.960 -0.039 0.000 0.282 492 G C -1.838 173.049 174.900 -0.021 0.000 1.350 492 G CA -0.953 44.121 45.100 -0.042 0.000 1.039 492 G HN 0.641 nan 8.290 nan 0.000 0.509 493 P HA -0.103 nan 4.420 nan 0.000 0.215 493 P C 2.094 179.418 177.300 0.040 0.000 1.153 493 P CA 0.439 63.567 63.100 0.047 0.000 0.853 493 P CB 0.117 31.850 31.700 0.055 0.000 0.788 494 L N -0.860 120.383 121.223 0.034 0.000 1.994 494 L HA -0.125 4.191 4.340 -0.039 0.000 0.208 494 L C 2.197 179.066 176.870 -0.002 0.000 1.071 494 L CA 1.832 56.692 54.840 0.035 0.000 0.745 494 L CB -1.434 40.656 42.059 0.051 0.000 0.892 494 L HN -0.129 nan 8.230 nan 0.000 0.431 495 L N -0.713 120.489 121.223 -0.036 0.000 2.141 495 L HA -0.151 4.165 4.340 -0.039 0.000 0.209 495 L C 2.657 179.468 176.870 -0.098 0.000 1.094 495 L CA 0.996 55.791 54.840 -0.076 0.000 0.763 495 L CB -0.979 41.004 42.059 -0.126 0.000 0.908 495 L HN 0.378 nan 8.230 nan 0.000 0.437 496 A N -0.428 122.331 122.820 -0.102 0.000 1.883 496 A HA -0.302 3.995 4.320 -0.039 0.000 0.217 496 A C 2.550 179.920 177.584 -0.356 0.000 1.186 496 A CA 1.917 53.882 52.037 -0.120 0.000 0.624 496 A CB -1.294 17.710 19.000 0.006 0.000 0.822 496 A HN 0.616 nan 8.150 nan 0.000 0.444 497 c N -0.259 118.127 118.600 -0.357 0.000 2.436 497 c HA -0.090 4.456 4.570 -0.039 0.000 0.277 497 c C 2.535 176.389 174.090 -0.394 0.000 1.241 497 c CA 1.258 57.195 56.329 -0.653 0.000 1.721 497 c CB -1.433 41.028 42.510 -0.083 0.000 2.043 497 c HN 0.575 nan 8.230 nan 0.000 0.472 498 I N 0.703 121.213 120.570 -0.100 0.000 2.179 498 I HA -0.152 3.994 4.170 -0.039 0.000 0.242 498 I C 2.481 178.642 176.117 0.074 0.000 1.088 498 I CA 1.844 63.154 61.300 0.016 0.000 1.357 498 I CB -0.393 37.582 38.000 -0.043 0.000 1.051 498 I HN 0.354 nan 8.210 nan 0.000 0.409 499 I N 0.495 121.123 120.570 0.097 0.000 2.233 499 I HA -0.143 4.004 4.170 -0.039 0.000 0.243 499 I C 2.672 178.951 176.117 0.269 0.000 1.093 499 I CA 1.461 62.961 61.300 0.333 0.000 1.380 499 I CB -0.844 37.373 38.000 0.361 0.000 1.067 499 I HN 0.231 nan 8.210 nan 0.000 0.413 500 G N 0.202 109.009 108.800 0.011 0.000 2.422 500 G HA2 -0.204 3.732 3.960 -0.039 0.000 0.218 500 G HA3 -0.204 3.732 3.960 -0.039 0.000 0.218 500 G C 1.660 176.605 174.900 0.076 0.000 1.146 500 G CA 1.337 46.460 45.100 0.038 0.000 0.769 500 G HN 0.271 nan 8.290 nan 0.000 0.547 501 T N 0.291 114.804 114.554 -0.070 0.000 2.821 501 T HA -0.109 4.218 4.350 -0.039 0.000 0.267 501 T C 2.338 177.055 174.700 0.029 0.000 1.046 501 T CA 1.607 63.745 62.100 0.063 0.000 1.139 501 T CB -0.116 68.816 68.868 0.107 0.000 0.871 501 T HN 0.336 nan 8.240 nan 0.000 0.454 502 Q N 0.405 120.165 119.800 -0.067 0.000 2.046 502 Q HA 0.006 4.322 4.340 -0.039 0.000 0.200 502 Q C 1.729 177.508 176.000 -0.369 0.000 0.975 502 Q CA 1.660 57.260 55.803 -0.339 0.000 0.836 502 Q CB -0.610 27.661 28.738 -0.780 0.000 0.896 502 Q HN 0.532 nan 8.270 nan 0.000 0.428 503 F N 0.001 119.874 119.950 -0.127 0.000 2.293 503 F HA 0.015 4.519 4.527 -0.039 0.000 0.300 503 F C 2.425 178.302 175.800 0.129 0.000 1.086 503 F CA 1.190 59.178 58.000 -0.021 0.000 1.375 503 F CB -0.196 38.740 39.000 -0.106 0.000 1.045 503 F HN 0.105 nan 8.300 nan 0.000 0.516 504 R N 0.839 121.480 120.500 0.234 0.000 2.075 504 R HA -0.152 4.165 4.340 -0.039 0.000 0.232 504 R C 1.993 178.344 176.300 0.084 0.000 1.126 504 R CA 1.505 57.711 56.100 0.177 0.000 0.963 504 R CB -0.103 30.296 30.300 0.165 0.000 0.858 504 R HN 0.158 nan 8.270 nan 0.000 0.435 505 K N 0.164 120.590 120.400 0.045 0.000 2.211 505 K HA -0.061 4.236 4.320 -0.039 0.000 0.203 505 K C 1.984 178.601 176.600 0.028 0.000 1.050 505 K CA 1.023 57.322 56.287 0.020 0.000 0.945 505 K CB 0.019 32.510 32.500 -0.016 0.000 0.732 505 K HN 0.215 nan 8.250 nan 0.000 0.451 506 L N 0.277 121.505 121.223 0.008 0.000 2.156 506 L HA -0.076 4.240 4.340 -0.039 0.000 0.208 506 L C 2.662 179.611 176.870 0.131 0.000 1.095 506 L CA 0.909 55.797 54.840 0.080 0.000 0.770 506 L CB -0.285 41.799 42.059 0.042 0.000 0.914 506 L HN 0.173 nan 8.230 nan 0.000 0.439 507 R N 0.377 120.827 120.500 -0.084 0.000 2.055 507 R HA -0.132 4.185 4.340 -0.039 0.000 0.226 507 R C 1.752 177.850 176.300 -0.337 0.000 1.135 507 R CA 1.701 57.373 56.100 -0.713 0.000 0.959 507 R CB -0.033 29.608 30.300 -1.099 0.000 0.854 507 R HN 0.194 nan 8.270 nan 0.000 0.431 508 D N -0.544 119.810 120.400 -0.077 0.000 2.178 508 D HA -0.051 4.566 4.640 -0.039 0.000 0.202 508 D C 1.275 177.693 176.300 0.197 0.000 0.974 508 D CA 1.363 55.411 54.000 0.081 0.000 0.841 508 D CB -0.156 40.664 40.800 0.034 0.000 0.953 508 D HN 0.496 nan 8.370 nan 0.000 0.478 509 G N -0.378 108.557 108.800 0.225 0.000 3.371 509 G HA2 -0.005 3.932 3.960 -0.039 0.000 0.248 509 G HA3 -0.005 3.932 3.960 -0.039 0.000 0.248 509 G C -0.233 175.013 174.900 0.577 0.000 1.161 509 G CA -0.261 45.053 45.100 0.356 0.000 0.796 509 G HN -0.012 nan 8.290 nan 0.000 0.539 510 D N -0.016 120.673 120.400 0.480 0.000 2.392 510 D HA 0.211 4.828 4.640 -0.039 0.000 0.228 510 D C 1.376 177.528 176.300 -0.245 0.000 1.074 510 D CA -0.775 53.367 54.000 0.237 0.000 0.838 510 D CB 1.216 42.264 40.800 0.412 0.000 1.067 510 D HN 0.060 nan 8.370 nan 0.000 0.511 511 R N 2.737 122.687 120.500 -0.916 0.000 2.189 511 R HA -0.026 4.291 4.340 -0.039 0.000 0.223 511 R C 0.576 176.254 176.300 -1.037 0.000 1.092 511 R CA 1.092 56.247 56.100 -1.575 0.000 0.989 511 R CB -0.004 29.401 30.300 -1.493 0.000 0.876 511 R HN 0.380 nan 8.270 nan 0.000 0.457 512 F N -0.538 119.199 119.950 -0.356 0.000 2.668 512 F HA 0.162 4.665 4.527 -0.039 0.000 0.297 512 F C 0.375 176.145 175.800 -0.050 0.000 1.124 512 F CA -0.854 57.015 58.000 -0.218 0.000 1.353 512 F CB 0.069 38.911 39.000 -0.264 0.000 0.992 512 F HN 0.089 nan 8.300 nan 0.000 0.524 513 W N 3.081 124.354 121.300 -0.045 0.000 2.257 513 W HA -0.146 4.490 4.660 -0.039 0.000 0.337 513 W C 1.339 177.881 176.519 0.039 0.000 1.321 513 W CA -0.498 56.842 57.345 -0.009 0.000 1.267 513 W CB 0.445 29.818 29.460 -0.145 0.000 1.187 513 W HN 0.517 nan 8.180 nan 0.000 0.565 514 W N 4.554 125.353 121.300 -0.834 0.000 2.350 514 W HA -0.195 4.441 4.660 -0.039 0.000 0.289 514 W C 0.715 177.169 176.519 -0.108 0.000 1.215 514 W CA 1.537 58.704 57.345 -0.298 0.000 1.236 514 W CB -0.699 28.523 29.460 -0.396 0.000 1.130 514 W HN 0.468 nan 8.180 nan 0.000 0.541 515 E N 0.695 120.110 120.200 -1.309 0.000 2.489 515 E HA -0.076 4.251 4.350 -0.039 0.000 0.193 515 E C 0.236 176.804 176.600 -0.053 0.000 1.057 515 E CA -0.264 55.614 56.400 -0.871 0.000 0.866 515 E CB -0.247 28.899 29.700 -0.925 0.000 0.916 515 E HN 0.041 nan 8.360 nan 0.000 0.500 516 N N 2.355 121.126 118.700 0.119 0.000 2.483 516 N HA -0.085 4.631 4.740 -0.039 0.000 0.264 516 N C -0.401 175.157 175.510 0.080 0.000 1.197 516 N CA 0.023 53.220 53.050 0.245 0.000 0.927 516 N CB 0.709 39.318 38.487 0.204 0.000 1.065 516 N HN -0.129 nan 8.380 nan 0.000 0.461 517 E N 2.507 122.750 120.200 0.072 0.000 2.529 517 E HA 0.232 4.558 4.350 -0.039 0.000 0.259 517 E C 1.091 177.682 176.600 -0.014 0.000 0.966 517 E CA 1.472 57.883 56.400 0.019 0.000 0.937 517 E CB -0.322 29.385 29.700 0.011 0.000 0.923 517 E HN 0.747 nan 8.360 nan 0.000 0.468 518 G N 2.408 111.194 108.800 -0.023 0.000 2.217 518 G HA2 -0.289 3.647 3.960 -0.039 0.000 0.246 518 G HA3 -0.289 3.647 3.960 -0.039 0.000 0.246 518 G C 0.862 175.713 174.900 -0.081 0.000 0.990 518 G CA 0.219 45.290 45.100 -0.049 0.000 0.627 518 G HN 0.476 nan 8.290 nan 0.000 0.522 519 V N -0.438 119.424 119.914 -0.088 0.000 2.331 519 V HA 0.426 4.522 4.120 -0.039 0.000 0.242 519 V C 1.190 177.095 176.094 -0.314 0.000 1.034 519 V CA 1.694 63.882 62.300 -0.186 0.000 1.027 519 V CB -0.334 31.394 31.823 -0.158 0.000 0.667 519 V HN 0.233 nan 8.190 nan 0.000 0.457 520 F N -0.187 119.751 119.950 -0.020 0.000 2.579 520 F HA 0.569 5.072 4.527 -0.039 0.000 0.324 520 F C 0.694 176.440 175.800 -0.089 0.000 1.058 520 F CA -0.817 57.149 58.000 -0.057 0.000 0.944 520 F CB 1.504 40.504 39.000 0.000 0.000 1.245 520 F HN -0.023 nan 8.300 nan 0.000 0.477 521 S N 1.799 117.546 115.700 0.077 0.000 2.624 521 S HA 0.162 4.609 4.470 -0.039 0.000 0.263 521 S C 1.212 175.812 174.600 0.001 0.000 1.287 521 S CA -0.578 57.618 58.200 -0.006 0.000 0.990 521 S CB 0.675 63.830 63.200 -0.075 0.000 0.950 521 S HN 0.933 nan 8.310 nan 0.000 0.561 522 M N 1.129 120.725 119.600 -0.007 0.000 2.080 522 M HA -0.205 4.252 4.480 -0.039 0.000 0.260 522 M C 2.220 178.516 176.300 -0.006 0.000 1.068 522 M CA 1.882 57.183 55.300 0.002 0.000 1.109 522 M CB -0.549 32.051 32.600 0.001 0.000 1.342 522 M HN 0.853 nan 8.290 nan 0.000 0.405 523 Q N 0.099 119.879 119.800 -0.035 0.000 2.170 523 Q HA -0.216 4.100 4.340 -0.039 0.000 0.203 523 Q C 1.750 177.699 176.000 -0.085 0.000 0.976 523 Q CA 1.747 57.526 55.803 -0.040 0.000 0.858 523 Q CB -0.883 27.827 28.738 -0.046 0.000 0.907 523 Q HN 0.718 nan 8.270 nan 0.000 0.433 524 Q N 0.603 120.280 119.800 -0.204 0.000 2.079 524 Q HA -0.026 4.291 4.340 -0.039 0.000 0.200 524 Q C 2.315 178.230 176.000 -0.141 0.000 0.974 524 Q CA 0.940 56.494 55.803 -0.415 0.000 0.840 524 Q CB -0.005 28.333 28.738 -0.667 0.000 0.898 524 Q HN 0.385 nan 8.270 nan 0.000 0.430 525 R N 0.282 120.773 120.500 -0.014 0.000 2.081 525 R HA -0.141 4.176 4.340 -0.039 0.000 0.235 525 R C 2.340 178.759 176.300 0.197 0.000 1.131 525 R CA 1.021 57.230 56.100 0.181 0.000 0.960 525 R CB -0.184 30.211 30.300 0.158 0.000 0.856 525 R HN 0.257 nan 8.270 nan 0.000 0.436 526 Q N 0.507 120.370 119.800 0.105 0.000 2.124 526 Q HA -0.097 4.220 4.340 -0.039 0.000 0.202 526 Q C 1.929 177.975 176.000 0.076 0.000 0.977 526 Q CA 1.758 57.617 55.803 0.093 0.000 0.850 526 Q CB 0.013 28.788 28.738 0.061 0.000 0.901 526 Q HN 0.340 nan 8.270 nan 0.000 0.429 527 A N 0.534 123.407 122.820 0.089 0.000 1.873 527 A HA -0.109 4.188 4.320 -0.039 0.000 0.215 527 A C 2.218 179.835 177.584 0.055 0.000 1.186 527 A CA 0.962 53.069 52.037 0.116 0.000 0.616 527 A CB -0.683 18.487 19.000 0.282 0.000 0.823 527 A HN 0.388 nan 8.150 nan 0.000 0.442 528 L N -0.596 120.646 121.223 0.031 0.000 2.131 528 L HA -0.181 4.136 4.340 -0.039 0.000 0.210 528 L C 2.946 179.659 176.870 -0.262 0.000 1.092 528 L CA 0.883 55.626 54.840 -0.162 0.000 0.759 528 L CB -0.478 41.388 42.059 -0.321 0.000 0.903 528 L HN 0.432 nan 8.230 nan 0.000 0.435 529 A N -0.756 121.984 122.820 -0.133 0.000 2.070 529 A HA -0.167 4.130 4.320 -0.039 0.000 0.220 529 A C 2.110 179.650 177.584 -0.074 0.000 1.159 529 A CA 1.093 53.075 52.037 -0.092 0.000 0.656 529 A CB -0.192 18.861 19.000 0.089 0.000 0.800 529 A HN 0.389 nan 8.150 nan 0.000 0.453 530 Q N -0.339 119.424 119.800 -0.061 0.000 2.425 530 Q HA 0.114 4.431 4.340 -0.039 0.000 0.204 530 Q C 0.752 176.703 176.000 -0.080 0.000 0.933 530 Q CA 0.056 55.829 55.803 -0.051 0.000 0.939 530 Q CB -0.774 27.948 28.738 -0.027 0.000 1.044 530 Q HN 0.872 nan 8.270 nan 0.000 0.513 531 I N -0.441 120.055 120.570 -0.123 0.000 2.836 531 I HA 0.231 4.378 4.170 -0.039 0.000 0.285 531 I C 0.181 176.229 176.117 -0.116 0.000 1.174 531 I CA -0.167 61.055 61.300 -0.130 0.000 1.405 531 I CB 0.797 38.693 38.000 -0.173 0.000 1.385 531 I HN -0.045 nan 8.210 nan 0.000 0.594 532 S N 4.624 120.261 115.700 -0.105 0.000 2.550 532 S HA 0.435 4.881 4.470 -0.039 0.000 0.270 532 S C 0.197 174.732 174.600 -0.108 0.000 1.145 532 S CA -0.813 57.323 58.200 -0.106 0.000 0.852 532 S CB 1.336 64.475 63.200 -0.101 0.000 1.119 532 S HN 0.896 nan 8.310 nan 0.000 0.465 533 L N 2.242 123.387 121.223 -0.129 0.000 2.046 533 L HA 0.227 4.544 4.340 -0.039 0.000 0.208 533 L C -1.122 175.683 176.870 -0.108 0.000 1.077 533 L CA 1.767 56.534 54.840 -0.122 0.000 0.747 533 L CB -1.786 40.167 42.059 -0.176 0.000 0.896 533 L HN 0.614 nan 8.230 nan 0.000 0.432 534 P HA -0.196 nan 4.420 nan 0.000 0.216 534 P C 1.555 178.822 177.300 -0.055 0.000 1.153 534 P CA 1.419 64.465 63.100 -0.090 0.000 0.858 534 P CB -0.039 31.592 31.700 -0.116 0.000 0.789 535 R N 0.089 120.551 120.500 -0.064 0.000 2.075 535 R HA -0.041 4.275 4.340 -0.039 0.000 0.232 535 R C 2.195 178.466 176.300 -0.049 0.000 1.126 535 R CA 1.421 57.491 56.100 -0.051 0.000 0.963 535 R CB -1.560 28.705 30.300 -0.059 0.000 0.858 535 R HN 0.115 nan 8.270 nan 0.000 0.435 536 I N 0.090 120.624 120.570 -0.059 0.000 2.194 536 I HA -0.322 3.825 4.170 -0.039 0.000 0.246 536 I C 2.108 178.202 176.117 -0.038 0.000 1.093 536 I CA 1.536 62.804 61.300 -0.054 0.000 1.355 536 I CB -0.290 37.675 38.000 -0.059 0.000 1.046 536 I HN 0.185 nan 8.210 nan 0.000 0.413 537 I N -0.012 120.539 120.570 -0.031 0.000 2.226 537 I HA -0.328 3.819 4.170 -0.039 0.000 0.245 537 I C 2.654 178.768 176.117 -0.004 0.000 1.100 537 I CA 1.226 62.518 61.300 -0.013 0.000 1.374 537 I CB -0.378 37.624 38.000 0.004 0.000 1.057 537 I HN 0.357 nan 8.210 nan 0.000 0.413 538 c N 0.563 119.161 118.600 -0.003 0.000 2.413 538 c HA -0.182 4.364 4.570 -0.039 0.000 0.277 538 c C 2.293 176.378 174.090 -0.010 0.000 1.265 538 c CA 0.790 57.120 56.329 0.002 0.000 1.752 538 c CB -1.065 41.445 42.510 0.001 0.000 1.998 538 c HN 0.517 nan 8.230 nan 0.000 0.489 539 D N 0.355 120.742 120.400 -0.023 0.000 2.312 539 D HA -0.027 4.590 4.640 -0.039 0.000 0.211 539 D C 1.277 177.561 176.300 -0.026 0.000 0.964 539 D CA 0.955 54.937 54.000 -0.029 0.000 0.877 539 D CB -0.362 40.411 40.800 -0.044 0.000 0.924 539 D HN 0.576 nan 8.370 nan 0.000 0.515 540 N N -0.322 118.365 118.700 -0.023 0.000 2.194 540 N HA 0.028 4.745 4.740 -0.039 0.000 0.231 540 N C -0.009 175.489 175.510 -0.020 0.000 1.247 540 N CA 0.158 53.195 53.050 -0.022 0.000 0.884 540 N CB 1.789 40.261 38.487 -0.026 0.000 1.146 540 N HN 0.169 nan 8.380 nan 0.000 0.516 541 T N -4.883 109.662 114.554 -0.015 0.000 2.812 541 T HA 0.475 4.802 4.350 -0.039 0.000 0.294 541 T C 0.850 175.544 174.700 -0.010 0.000 1.159 541 T CA -0.623 61.467 62.100 -0.015 0.000 1.008 541 T CB 1.590 70.449 68.868 -0.015 0.000 1.289 541 T HN -0.116 nan 8.240 nan 0.000 0.514 542 G N -0.010 108.781 108.800 -0.014 0.000 3.026 542 G HA2 0.297 4.234 3.960 -0.039 0.000 0.208 542 G HA3 0.297 4.234 3.960 -0.039 0.000 0.208 542 G C 0.404 175.301 174.900 -0.005 0.000 1.169 542 G CA -0.332 44.762 45.100 -0.011 0.000 0.788 542 G HN 0.774 nan 8.290 nan 0.000 0.533 543 I N 1.838 122.410 120.570 0.002 0.000 2.416 543 I HA 0.141 4.288 4.170 -0.039 0.000 0.288 543 I C 1.490 177.646 176.117 0.064 0.000 1.051 543 I CA -0.022 61.296 61.300 0.031 0.000 1.375 543 I CB 1.565 39.592 38.000 0.045 0.000 1.407 543 I HN 0.061 nan 8.210 nan 0.000 0.516 544 T N -0.489 114.118 114.554 0.087 0.000 3.044 544 T HA 0.162 4.489 4.350 -0.039 0.000 0.260 544 T C 0.537 175.316 174.700 0.132 0.000 1.019 544 T CA -0.111 62.041 62.100 0.087 0.000 0.921 544 T CB 0.071 68.977 68.868 0.063 0.000 1.053 544 T HN 0.504 nan 8.240 nan 0.000 0.533 545 T N 2.547 117.232 114.554 0.218 0.000 2.881 545 T HA 0.658 4.985 4.350 -0.039 0.000 0.291 545 T C -0.513 174.445 174.700 0.430 0.000 0.990 545 T CA -0.600 61.679 62.100 0.298 0.000 0.976 545 T CB 1.783 70.862 68.868 0.352 0.000 0.970 545 T HN 0.396 nan 8.240 nan 0.000 0.438 546 V N 0.531 120.647 119.914 0.336 0.000 3.158 546 V HA 0.813 4.910 4.120 -0.039 0.000 0.311 546 V C 0.113 176.199 176.094 -0.014 0.000 1.181 546 V CA -1.228 61.236 62.300 0.273 0.000 1.054 546 V CB 1.743 33.625 31.823 0.098 0.000 1.085 546 V HN 0.746 nan 8.190 nan 0.000 0.446 547 S N 0.930 116.382 115.700 -0.413 0.000 2.568 547 S HA 0.262 4.708 4.470 -0.039 0.000 0.282 547 S C 0.052 174.407 174.600 -0.409 0.000 1.338 547 S CA -0.473 57.229 58.200 -0.830 0.000 1.045 547 S CB 0.002 62.797 63.200 -0.676 0.000 0.873 547 S HN 0.716 nan 8.310 nan 0.000 0.516 548 K N 1.870 122.042 120.400 -0.381 0.000 2.319 548 K HA 0.061 4.357 4.320 -0.039 0.000 0.265 548 K C 0.033 176.513 176.600 -0.200 0.000 1.000 548 K CA 0.004 56.161 56.287 -0.217 0.000 0.943 548 K CB 0.208 32.605 32.500 -0.172 0.000 0.950 548 K HN 0.571 nan 8.250 nan 0.000 0.485 549 N N 1.706 120.320 118.700 -0.144 0.000 2.513 549 N HA -0.037 4.680 4.740 -0.039 0.000 0.268 549 N C -0.344 175.106 175.510 -0.100 0.000 1.180 549 N CA -0.278 52.695 53.050 -0.129 0.000 0.948 549 N CB 0.413 38.845 38.487 -0.092 0.000 1.083 549 N HN 0.390 nan 8.380 nan 0.000 0.455 550 N N 2.315 120.964 118.700 -0.085 0.000 2.472 550 N HA 0.079 4.795 4.740 -0.039 0.000 0.277 550 N C 0.673 176.076 175.510 -0.178 0.000 1.081 550 N CA -0.104 52.884 53.050 -0.103 0.000 0.973 550 N CB 0.874 39.354 38.487 -0.011 0.000 1.105 550 N HN 0.625 nan 8.380 nan 0.000 0.470 551 I N 3.240 123.614 120.570 -0.327 0.000 2.454 551 I HA -0.206 3.940 4.170 -0.039 0.000 0.254 551 I C 0.940 176.882 176.117 -0.291 0.000 1.156 551 I CA 1.205 62.269 61.300 -0.395 0.000 1.433 551 I CB 0.013 37.696 38.000 -0.528 0.000 1.082 551 I HN 0.507 nan 8.210 nan 0.000 0.432 552 F N -0.510 119.442 119.950 0.004 0.000 2.661 552 F HA -0.099 4.406 4.527 -0.038 0.000 0.298 552 F C 2.219 178.024 175.800 0.007 0.000 1.137 552 F CA 0.444 58.465 58.000 0.035 0.000 1.454 552 F CB -0.077 38.974 39.000 0.085 0.000 1.103 552 F HN 0.115 nan 8.300 nan 0.000 0.577 553 M N -0.929 118.733 119.600 0.104 0.000 2.553 553 M HA 0.090 4.547 4.480 -0.039 0.000 0.255 553 M C 0.918 177.218 176.300 0.002 0.000 1.181 553 M CA 0.492 55.822 55.300 0.050 0.000 1.210 553 M CB 0.273 32.888 32.600 0.026 0.000 1.280 553 M HN -0.267 nan 8.290 nan 0.000 0.495 554 S N 2.601 118.263 115.700 -0.063 0.000 2.593 554 S HA -0.042 4.405 4.470 -0.039 0.000 0.300 554 S C 0.333 174.889 174.600 -0.073 0.000 1.267 554 S CA 0.625 58.752 58.200 -0.120 0.000 1.065 554 S CB -0.077 62.956 63.200 -0.279 0.000 0.807 554 S HN 0.670 nan 8.310 nan 0.000 0.499 555 N N -0.161 118.545 118.700 0.010 0.000 2.036 555 N HA 0.017 4.734 4.740 -0.039 0.000 0.224 555 N C -0.819 174.808 175.510 0.195 0.000 1.381 555 N CA -0.296 52.813 53.050 0.100 0.000 0.746 555 N CB 0.360 38.882 38.487 0.058 0.000 1.213 555 N HN 0.295 nan 8.380 nan 0.000 0.524 556 S N 0.474 116.324 115.700 0.250 0.000 2.756 556 S HA 0.403 4.849 4.470 -0.039 0.000 0.303 556 S C -1.761 173.006 174.600 0.279 0.000 1.135 556 S CA -0.537 57.791 58.200 0.212 0.000 1.066 556 S CB 0.318 63.574 63.200 0.094 0.000 1.008 556 S HN 0.269 nan 8.310 nan 0.000 0.482 557 Y N 6.878 127.154 120.300 -0.040 0.000 2.304 557 Y HA 0.511 5.037 4.550 -0.039 0.000 0.328 557 Y C -1.142 174.638 175.900 -0.199 0.000 1.123 557 Y CA -1.373 56.476 58.100 -0.418 0.000 1.218 557 Y CB 1.265 39.155 38.460 -0.949 0.000 1.207 557 Y HN 0.568 nan 8.280 nan 0.000 0.495 558 P HA 0.050 nan 4.420 nan 0.000 0.257 558 P C 1.171 178.228 177.300 -0.405 0.000 1.241 558 P CA 0.350 62.749 63.100 -1.169 0.000 0.816 558 P CB 0.238 31.313 31.700 -1.041 0.000 1.150 559 R N 1.454 121.849 120.500 -0.175 0.000 2.134 559 R HA -0.159 4.157 4.340 -0.039 0.000 0.248 559 R C 0.413 176.706 176.300 -0.012 0.000 1.143 559 R CA 2.077 58.136 56.100 -0.068 0.000 0.957 559 R CB -0.382 29.900 30.300 -0.031 0.000 0.867 559 R HN 0.055 nan 8.270 nan 0.000 0.441 560 D N -0.866 119.589 120.400 0.093 0.000 2.370 560 D HA 0.123 4.739 4.640 -0.039 0.000 0.230 560 D C -0.704 175.493 176.300 -0.172 0.000 1.143 560 D CA 0.388 54.372 54.000 -0.028 0.000 0.834 560 D CB -0.048 40.702 40.800 -0.084 0.000 0.944 560 D HN 0.080 nan 8.370 nan 0.000 0.504 561 F N -0.075 119.754 119.950 -0.203 0.000 2.593 561 F HA 0.505 5.008 4.527 -0.039 0.000 0.320 561 F C 0.280 175.989 175.800 -0.153 0.000 1.060 561 F CA -1.302 56.587 58.000 -0.185 0.000 0.940 561 F CB 1.980 40.822 39.000 -0.262 0.000 1.268 561 F HN -0.280 nan 8.300 nan 0.000 0.475 562 V N -1.094 118.867 119.914 0.080 0.000 3.159 562 V HA 0.593 4.690 4.120 -0.039 0.000 0.308 562 V C -1.153 174.983 176.094 0.069 0.000 1.190 562 V CA -1.185 61.136 62.300 0.035 0.000 1.037 562 V CB 1.793 33.611 31.823 -0.009 0.000 1.060 562 V HN 0.648 nan 8.190 nan 0.000 0.437 563 N N 0.324 119.052 118.700 0.048 0.000 2.513 563 N HA 0.233 4.950 4.740 -0.039 0.000 0.268 563 N C 1.059 176.594 175.510 0.041 0.000 1.180 563 N CA 0.014 53.097 53.050 0.056 0.000 0.948 563 N CB 1.190 39.700 38.487 0.038 0.000 1.083 563 N HN 0.913 nan 8.380 nan 0.000 0.455 564 c N 0.600 119.230 118.600 0.050 0.000 2.403 564 c HA -0.175 4.372 4.570 -0.039 0.000 0.279 564 c C 2.702 176.800 174.090 0.013 0.000 1.269 564 c CA 1.502 57.849 56.329 0.031 0.000 1.774 564 c CB -1.243 41.288 42.510 0.035 0.000 1.993 564 c HN 0.877 nan 8.230 nan 0.000 0.496 565 S N 0.773 116.482 115.700 0.016 0.000 2.440 565 S HA -0.190 4.257 4.470 -0.039 0.000 0.238 565 S C 1.486 176.086 174.600 0.001 0.000 1.010 565 S CA 1.991 60.195 58.200 0.007 0.000 0.972 565 S CB -1.009 62.197 63.200 0.010 0.000 0.774 565 S HN 0.808 nan 8.310 nan 0.000 0.501 566 T N -0.505 114.049 114.554 0.000 0.000 3.129 566 T HA 0.382 4.708 4.350 -0.039 0.000 0.251 566 T C 0.358 175.051 174.700 -0.012 0.000 1.117 566 T CA -0.307 61.789 62.100 -0.006 0.000 1.034 566 T CB -0.544 68.320 68.868 -0.007 0.000 0.968 566 T HN 0.366 nan 8.240 nan 0.000 0.526 567 L N 3.248 124.463 121.223 -0.013 0.000 2.287 567 L HA 0.480 4.797 4.340 -0.039 0.000 0.287 567 L C -2.193 174.665 176.870 -0.021 0.000 1.022 567 L CA -2.502 52.325 54.840 -0.021 0.000 0.814 567 L CB 1.252 43.296 42.059 -0.026 0.000 1.217 567 L HN -0.004 nan 8.230 nan 0.000 0.420 568 P HA 0.157 nan 4.420 nan 0.000 0.271 568 P C -0.464 176.819 177.300 -0.030 0.000 1.216 568 P CA -0.340 62.748 63.100 -0.022 0.000 0.776 568 P CB 1.290 32.979 31.700 -0.018 0.000 0.881 569 A N 3.468 126.270 122.820 -0.030 0.000 2.366 569 A HA 0.223 4.519 4.320 -0.039 0.000 0.249 569 A C 0.248 177.804 177.584 -0.047 0.000 1.084 569 A CA -0.539 51.474 52.037 -0.041 0.000 0.794 569 A CB -0.241 18.735 19.000 -0.040 0.000 1.034 569 A HN 0.663 nan 8.150 nan 0.000 0.491 570 L N 1.320 122.501 121.223 -0.070 0.000 2.513 570 L HA 0.103 4.419 4.340 -0.039 0.000 0.272 570 L C 0.229 177.060 176.870 -0.065 0.000 1.187 570 L CA 0.277 55.066 54.840 -0.085 0.000 0.895 570 L CB -0.232 41.739 42.059 -0.147 0.000 1.147 570 L HN 0.699 nan 8.230 nan 0.000 0.483 571 N N 4.910 123.601 118.700 -0.015 0.000 2.415 571 N HA 0.151 4.868 4.740 -0.039 0.000 0.246 571 N C 0.221 175.784 175.510 0.089 0.000 1.078 571 N CA 0.010 53.078 53.050 0.030 0.000 0.942 571 N CB 0.382 38.901 38.487 0.054 0.000 1.140 571 N HN 0.812 nan 8.380 nan 0.000 0.501 572 L N 2.646 123.893 121.223 0.040 0.000 2.611 572 L HA 0.214 4.530 4.340 -0.039 0.000 0.229 572 L C 2.024 179.069 176.870 0.292 0.000 1.137 572 L CA -0.034 54.869 54.840 0.105 0.000 0.901 572 L CB -0.178 41.807 42.059 -0.123 0.000 1.098 572 L HN 0.582 nan 8.230 nan 0.000 0.456 573 A N 0.806 123.738 122.820 0.187 0.000 1.915 573 A HA -0.309 3.987 4.320 -0.039 0.000 0.220 573 A C 2.438 180.118 177.584 0.160 0.000 1.198 573 A CA 2.477 54.593 52.037 0.132 0.000 0.647 573 A CB -0.722 18.326 19.000 0.081 0.000 0.825 573 A HN 0.535 nan 8.150 nan 0.000 0.456 574 S N -2.551 113.269 115.700 0.200 0.000 2.603 574 S HA -0.073 4.374 4.470 -0.039 0.000 0.229 574 S C 1.336 175.938 174.600 0.003 0.000 0.972 574 S CA 0.310 58.536 58.200 0.043 0.000 0.935 574 S CB -0.531 62.612 63.200 -0.095 0.000 0.769 574 S HN 0.713 nan 8.310 nan 0.000 0.536 575 W N 1.893 123.218 121.300 0.041 0.000 3.290 575 W HA 0.323 4.959 4.660 -0.039 0.000 0.287 575 W C 0.950 177.450 176.519 -0.032 0.000 1.288 575 W CA -0.713 56.679 57.345 0.079 0.000 1.725 575 W CB 0.002 29.524 29.460 0.103 0.000 1.103 575 W HN 0.273 nan 8.180 nan 0.000 0.670 576 R N 2.565 123.126 120.500 0.101 0.000 2.404 576 R HA -0.029 4.288 4.340 -0.039 0.000 0.315 576 R C 0.049 176.324 176.300 -0.042 0.000 1.032 576 R CA 0.295 56.367 56.100 -0.048 0.000 0.992 576 R CB 0.222 30.505 30.300 -0.030 0.000 0.959 576 R HN -0.064 nan 8.270 nan 0.000 0.428 577 E N 3.699 123.833 120.200 -0.110 0.000 2.220 577 E HA 0.203 4.529 4.350 -0.039 0.000 0.272 577 E C -0.596 175.999 176.600 -0.009 0.000 1.099 577 E CA -0.255 56.152 56.400 0.011 0.000 0.907 577 E CB 0.692 30.455 29.700 0.106 0.000 1.022 577 E HN 0.731 nan 8.360 nan 0.000 0.428 578 A N 0.000 122.828 122.820 0.014 0.000 2.254 578 A HA 0.000 4.297 4.320 -0.039 0.000 0.244 578 A CA 0.000 52.040 52.037 0.006 0.000 0.836 578 A CB 0.000 19.004 19.000 0.006 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486