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_D DATA FIRST_RESID 113 DATA SEQUENCE VNcETScVQQ PPcFPLKIPP NDPRIKNQAD cIPFFRSXPA CPGSNITIRN DATA SEQUENCE QINALTSFVD ASMVYGSEEP LARNLRNMSN QLGLLAVNQR FQDNGRALLP DATA SEQUENCE FDNLHDDPcL LTNRSARIPc FLAGDTRSSE MPELTSMHTL LLREHNRLAT DATA SEQUENCE ELKSLNPRWD GERLYQEARK IVGAMVQIIT YRDYLPLVLG PTAMRKYLPT DATA SEQUENCE YRSYNDSVDP RIANVFTNAF RYGHTLIQPF MFRLDNRYQP MEPNPRVPLS DATA SEQUENCE RVFFASWRVV LEGGIDPILR GLMATPAKLN RQNQIAVDEI RERLFEQVMR DATA SEQUENCE IGLDLPALNM QRSRDHGLPG YNAWRRFcGL PQPETVGQLG TVLRNLKLAR DATA SEQUENCE KLMEQYGTPN NIDIWMGGVS EPLKRKGRVG PLLAcIIGTQ FRKLRDGDRF DATA SEQUENCE WWENEGVFSM QQRQALAQIS LPRIIcDNTG ITTVSKNNIF MSNSYPRDFV DATA SEQUENCE NcSTLPALNL ASWREA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 113 V HA 0.000 nan 4.120 nan 0.000 0.244 113 V C 0.000 176.077 176.094 -0.029 0.000 1.182 113 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 113 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 114 N N 2.177 120.859 118.700 -0.031 0.000 2.415 114 N HA 0.135 4.877 4.740 0.003 0.000 0.246 114 N C 0.988 176.422 175.510 -0.127 0.000 1.078 114 N CA -0.108 52.918 53.050 -0.039 0.000 0.942 114 N CB 1.500 39.987 38.487 0.001 0.000 1.140 114 N HN 0.865 nan 8.380 nan 0.000 0.501 115 c N 2.353 120.758 118.600 -0.324 0.000 2.432 115 c HA -0.040 4.532 4.570 0.003 0.000 0.282 115 c C 2.320 176.178 174.090 -0.387 0.000 1.388 115 c CA 0.144 56.134 56.329 -0.565 0.000 1.777 115 c CB -0.796 40.867 42.510 -1.413 0.000 1.882 115 c HN 0.761 nan 8.230 nan 0.000 0.520 116 E N 1.683 121.786 120.200 -0.162 0.000 2.112 116 E HA -0.118 4.234 4.350 0.003 0.000 0.190 116 E C 2.096 178.703 176.600 0.013 0.000 0.979 116 E CA 2.007 58.434 56.400 0.045 0.000 0.814 116 E CB -0.226 29.592 29.700 0.197 0.000 0.762 116 E HN 0.671 nan 8.360 nan 0.000 0.460 117 T N -3.132 111.419 114.554 -0.006 0.000 3.023 117 T HA 0.285 4.636 4.350 0.003 0.000 0.253 117 T C 0.619 175.309 174.700 -0.017 0.000 1.038 117 T CA 0.050 62.149 62.100 -0.003 0.000 0.962 117 T CB 0.202 69.074 68.868 0.006 0.000 1.018 117 T HN 0.025 nan 8.240 nan 0.000 0.521 118 S N -1.208 114.470 115.700 -0.036 0.000 2.542 118 S HA 0.506 4.978 4.470 0.003 0.000 0.293 118 S C 0.251 174.826 174.600 -0.042 0.000 1.089 118 S CA -0.752 57.428 58.200 -0.033 0.000 0.961 118 S CB 1.422 64.603 63.200 -0.031 0.000 1.062 118 S HN 0.339 nan 8.310 nan 0.000 0.483 119 c N 3.042 121.625 118.600 -0.028 0.000 2.855 119 c HA 0.377 4.949 4.570 0.003 0.000 0.279 119 c C 0.374 174.454 174.090 -0.018 0.000 1.270 119 c CA -0.399 55.914 56.329 -0.027 0.000 1.702 119 c CB -1.265 41.231 42.510 -0.024 0.000 1.949 119 c HN 0.634 nan 8.230 nan 0.000 0.618 120 V N 2.125 122.029 119.914 -0.015 0.000 2.572 120 V HA 0.044 4.166 4.120 0.003 0.000 0.291 120 V C 0.483 176.582 176.094 0.008 0.000 1.039 120 V CA 0.459 62.757 62.300 -0.004 0.000 1.055 120 V CB 0.852 32.671 31.823 -0.005 0.000 0.969 120 V HN 0.483 nan 8.190 nan 0.000 0.482 121 Q N 4.866 124.682 119.800 0.026 0.000 2.566 121 Q HA 0.254 4.595 4.340 0.003 0.000 0.221 121 Q C -0.812 175.214 176.000 0.044 0.000 1.195 121 Q CA -0.323 55.514 55.803 0.058 0.000 0.967 121 Q CB 0.299 29.093 28.738 0.093 0.000 1.337 121 Q HN 0.662 nan 8.270 nan 0.000 0.553 122 Q N 2.742 122.562 119.800 0.034 0.000 2.379 122 Q HA 0.466 4.808 4.340 0.003 0.000 0.278 122 Q C -2.599 173.416 176.000 0.025 0.000 1.068 122 Q CA -2.211 53.605 55.803 0.023 0.000 0.816 122 Q CB 1.905 30.650 28.738 0.012 0.000 1.387 122 Q HN 0.482 nan 8.270 nan 0.000 0.413 123 P HA -0.048 nan 4.420 nan 0.000 0.263 123 P C -1.843 175.476 177.300 0.032 0.000 1.168 123 P CA -0.218 62.899 63.100 0.029 0.000 0.759 123 P CB 0.190 31.901 31.700 0.019 0.000 0.782 124 P HA 0.134 nan 4.420 nan 0.000 0.259 124 P C -0.849 176.509 177.300 0.097 0.000 1.530 124 P CA 0.024 63.171 63.100 0.079 0.000 1.022 124 P CB 0.033 31.800 31.700 0.111 0.000 1.514 125 c N 0.652 119.283 118.600 0.051 0.000 2.452 125 c HA 0.464 5.036 4.570 0.003 0.000 0.379 125 c C 0.279 174.514 174.090 0.240 0.000 1.275 125 c CA -0.456 55.908 56.329 0.059 0.000 2.056 125 c CB -0.772 41.699 42.510 -0.066 0.000 2.506 125 c HN 0.279 nan 8.230 nan 0.000 0.560 126 F N 5.439 125.485 119.950 0.160 0.000 2.584 126 F HA 0.369 4.898 4.527 0.003 0.000 0.328 126 F C -2.231 173.574 175.800 0.009 0.000 1.407 126 F CA -3.222 54.828 58.000 0.084 0.000 1.145 126 F CB 0.332 39.387 39.000 0.091 0.000 1.440 126 F HN 0.423 nan 8.300 nan 0.000 0.580 127 P HA -0.006 nan 4.420 nan 0.000 0.265 127 P C -0.452 176.667 177.300 -0.302 0.000 1.193 127 P CA -0.026 63.016 63.100 -0.097 0.000 0.765 127 P CB 1.197 32.869 31.700 -0.048 0.000 0.823 128 L N 3.949 124.996 121.223 -0.293 0.000 2.361 128 L HA 0.160 4.502 4.340 0.003 0.000 0.278 128 L C 1.334 178.088 176.870 -0.193 0.000 1.113 128 L CA 0.486 55.131 54.840 -0.326 0.000 0.849 128 L CB -0.409 41.498 42.059 -0.253 0.000 1.155 128 L HN 0.248 nan 8.230 nan 0.000 0.452 129 K N 3.388 123.679 120.400 -0.182 0.000 2.258 129 K HA 0.357 4.678 4.320 0.003 0.000 0.264 129 K C -0.436 176.109 176.600 -0.093 0.000 1.007 129 K CA -0.506 55.714 56.287 -0.111 0.000 0.941 129 K CB 0.775 33.221 32.500 -0.090 0.000 0.966 129 K HN 0.345 nan 8.250 nan 0.000 0.480 130 I N 4.602 125.132 120.570 -0.067 0.000 2.331 130 I HA 0.215 4.387 4.170 0.003 0.000 0.292 130 I C -1.699 174.388 176.117 -0.049 0.000 0.998 130 I CA -2.665 58.601 61.300 -0.056 0.000 1.267 130 I CB 0.547 38.521 38.000 -0.043 0.000 1.386 130 I HN 0.493 nan 8.210 nan 0.000 0.476 131 P HA 0.386 nan 4.420 nan 0.000 0.276 131 P C -2.783 174.496 177.300 -0.035 0.000 1.261 131 P CA -1.610 61.463 63.100 -0.045 0.000 0.800 131 P CB -0.157 31.512 31.700 -0.051 0.000 1.066 132 P HA 0.111 nan 4.420 nan 0.000 0.272 132 P C -0.347 176.940 177.300 -0.023 0.000 1.223 132 P CA 0.144 63.230 63.100 -0.024 0.000 0.784 132 P CB -0.289 31.399 31.700 -0.021 0.000 0.923 133 N N -1.109 117.579 118.700 -0.019 0.000 2.716 133 N HA -0.214 4.528 4.740 0.003 0.000 0.250 133 N C -0.237 175.262 175.510 -0.018 0.000 1.033 133 N CA 0.447 53.487 53.050 -0.016 0.000 0.727 133 N CB -1.124 37.354 38.487 -0.015 0.000 0.950 133 N HN 0.579 nan 8.380 nan 0.000 0.541 134 D N 0.602 120.990 120.400 -0.021 0.000 2.425 134 D HA 0.019 4.660 4.640 0.003 0.000 0.247 134 D C -0.917 175.373 176.300 -0.017 0.000 1.147 134 D CA -1.497 52.490 54.000 -0.022 0.000 0.879 134 D CB 0.989 41.774 40.800 -0.026 0.000 1.179 134 D HN 0.142 nan 8.370 nan 0.000 0.456 135 P HA -0.089 nan 4.420 nan 0.000 0.228 135 P C 0.944 178.237 177.300 -0.010 0.000 1.151 135 P CA 0.845 63.938 63.100 -0.011 0.000 0.770 135 P CB 0.555 32.249 31.700 -0.010 0.000 0.786 136 R N -0.607 119.885 120.500 -0.013 0.000 2.493 136 R HA 0.203 4.545 4.340 0.003 0.000 0.177 136 R C 0.299 176.593 176.300 -0.011 0.000 0.861 136 R CA 0.033 56.126 56.100 -0.011 0.000 1.083 136 R CB 0.161 30.454 30.300 -0.012 0.000 1.328 136 R HN -0.045 nan 8.270 nan 0.000 0.615 137 I N 3.484 124.045 120.570 -0.015 0.000 2.282 137 I HA 0.178 4.350 4.170 0.003 0.000 0.290 137 I C 0.430 176.538 176.117 -0.016 0.000 1.090 137 I CA -0.330 60.961 61.300 -0.015 0.000 1.231 137 I CB 1.794 39.782 38.000 -0.020 0.000 1.434 137 I HN 0.007 nan 8.210 nan 0.000 0.487 138 K N 2.294 122.686 120.400 -0.012 0.000 2.288 138 K HA -0.020 4.301 4.320 0.003 0.000 0.201 138 K C 0.672 177.264 176.600 -0.013 0.000 1.048 138 K CA 0.471 56.750 56.287 -0.012 0.000 0.956 138 K CB -0.381 32.114 32.500 -0.009 0.000 0.746 138 K HN 0.422 nan 8.250 nan 0.000 0.461 139 N N 2.165 120.857 118.700 -0.013 0.000 2.406 139 N HA 0.010 4.752 4.740 0.003 0.000 0.251 139 N C 0.316 175.816 175.510 -0.017 0.000 1.069 139 N CA 0.178 53.220 53.050 -0.013 0.000 0.947 139 N CB 0.900 39.380 38.487 -0.011 0.000 1.111 139 N HN 0.003 nan 8.380 nan 0.000 0.497 140 Q N 2.262 122.052 119.800 -0.018 0.000 2.488 140 Q HA 0.064 4.406 4.340 0.003 0.000 0.211 140 Q C 1.218 177.205 176.000 -0.021 0.000 0.967 140 Q CA 0.814 56.604 55.803 -0.022 0.000 0.926 140 Q CB 0.206 28.932 28.738 -0.021 0.000 0.992 140 Q HN 0.771 nan 8.270 nan 0.000 0.506 141 A N 0.475 123.285 122.820 -0.017 0.000 2.119 141 A HA -0.074 4.248 4.320 0.003 0.000 0.216 141 A C 0.802 178.375 177.584 -0.018 0.000 1.152 141 A CA 0.349 52.377 52.037 -0.016 0.000 0.708 141 A CB 0.112 19.105 19.000 -0.012 0.000 0.805 141 A HN 0.191 nan 8.150 nan 0.000 0.460 142 D N -0.869 119.520 120.400 -0.019 0.000 2.433 142 D HA 0.475 5.116 4.640 0.003 0.000 0.255 142 D C 0.029 176.311 176.300 -0.029 0.000 1.226 142 D CA 0.496 54.483 54.000 -0.020 0.000 1.015 142 D CB 1.414 42.204 40.800 -0.017 0.000 1.091 142 D HN 0.525 nan 8.370 nan 0.000 0.527 143 c N -1.061 117.521 118.600 -0.030 0.000 3.306 143 c HA 0.633 5.205 4.570 0.003 0.000 0.335 143 c C -0.738 173.333 174.090 -0.032 0.000 1.382 143 c CA -1.026 55.278 56.329 -0.042 0.000 1.254 143 c CB -0.081 42.400 42.510 -0.048 0.000 1.555 143 c HN 0.491 nan 8.230 nan 0.000 0.463 144 I N 2.372 122.918 120.570 -0.041 0.000 2.312 144 I HA 0.371 4.543 4.170 0.003 0.000 0.290 144 I C -2.165 173.962 176.117 0.017 0.000 1.008 144 I CA -1.771 59.520 61.300 -0.016 0.000 1.226 144 I CB 1.527 39.508 38.000 -0.031 0.000 1.371 144 I HN 0.461 nan 8.210 nan 0.000 0.468 145 P HA -0.026 nan 4.420 nan 0.000 0.263 145 P C -1.038 176.357 177.300 0.160 0.000 1.175 145 P CA 0.473 63.602 63.100 0.049 0.000 0.761 145 P CB 0.222 31.966 31.700 0.072 0.000 0.794 146 F N 3.721 123.623 119.950 -0.080 0.000 2.605 146 F HA 0.463 4.991 4.527 0.003 0.000 0.320 146 F C -1.628 174.162 175.800 -0.015 0.000 1.159 146 F CA -0.797 57.218 58.000 0.024 0.000 0.999 146 F CB 0.934 39.918 39.000 -0.027 0.000 1.258 146 F HN 0.055 nan 8.300 nan 0.000 0.464 147 F N 5.266 125.038 119.950 -0.296 0.000 2.404 147 F HA 0.537 5.065 4.527 0.003 0.000 0.354 147 F C 0.663 176.338 175.800 -0.208 0.000 1.122 147 F CA -0.736 57.183 58.000 -0.136 0.000 1.080 147 F CB 1.094 40.017 39.000 -0.128 0.000 1.131 147 F HN 0.264 nan 8.300 nan 0.000 0.471 148 R N 1.879 122.539 120.500 0.265 0.000 2.585 148 R HA 0.133 4.475 4.340 0.003 0.000 0.275 148 R C 0.510 176.909 176.300 0.165 0.000 1.018 148 R CA -0.050 56.232 56.100 0.303 0.000 1.072 148 R CB 0.490 30.943 30.300 0.255 0.000 0.953 148 R HN 0.666 nan 8.270 nan 0.000 0.419 152 A N 0.711 123.518 122.820 -0.021 0.000 1.972 152 A HA 0.029 4.350 4.320 0.003 0.000 0.219 152 A C 0.966 178.548 177.584 -0.003 0.000 1.169 152 A CA 1.683 53.714 52.037 -0.011 0.000 0.635 152 A CB -0.360 18.633 19.000 -0.011 0.000 0.810 152 A HN 0.726 nan 8.150 nan 0.000 0.446 153 C N 1.177 120.474 119.300 -0.004 0.000 3.002 153 C HA 0.551 5.013 4.460 0.003 0.000 0.248 153 C C -2.866 172.124 174.990 -0.000 0.000 1.153 153 C CA -2.514 56.504 59.018 -0.000 0.000 1.502 153 C CB -0.628 27.112 27.740 0.000 0.000 1.805 153 C HN 0.288 nan 8.230 nan 0.000 0.450 154 P HA 0.247 nan 4.420 nan 0.000 0.262 154 P C 0.929 178.231 177.300 0.003 0.000 1.182 154 P CA 1.774 64.876 63.100 0.003 0.000 0.761 154 P CB 0.398 32.102 31.700 0.007 0.000 0.795 155 G N 1.855 110.656 108.800 0.002 0.000 2.179 155 G HA2 -0.266 3.696 3.960 0.003 0.000 0.257 155 G HA3 -0.266 3.696 3.960 0.003 0.000 0.257 155 G C 0.402 175.302 174.900 0.000 0.000 1.010 155 G CA 0.320 45.421 45.100 0.001 0.000 0.736 155 G HN 0.779 nan 8.290 nan 0.000 0.513 156 S N -0.285 115.415 115.700 -0.001 0.000 2.537 156 S HA 0.518 4.990 4.470 0.003 0.000 0.275 156 S C 0.987 175.586 174.600 -0.002 0.000 1.272 156 S CA -0.276 57.924 58.200 -0.001 0.000 1.050 156 S CB 0.471 63.671 63.200 -0.000 0.000 0.961 156 S HN 0.272 nan 8.310 nan 0.000 0.496 157 N N 4.442 123.141 118.700 -0.001 0.000 2.321 157 N HA 0.321 5.063 4.740 0.003 0.000 0.242 157 N C 0.269 175.778 175.510 -0.001 0.000 1.141 157 N CA 0.105 53.154 53.050 -0.002 0.000 0.864 157 N CB 0.272 38.758 38.487 -0.001 0.000 1.100 157 N HN 0.596 nan 8.380 nan 0.000 0.510 158 I N -0.827 119.742 120.570 -0.001 0.000 4.046 158 I HA -0.006 4.165 4.170 0.003 0.000 0.285 158 I C 0.600 176.717 176.117 -0.000 0.000 1.183 158 I CA 0.316 61.616 61.300 -0.000 0.000 1.337 158 I CB 0.237 38.238 38.000 0.001 0.000 1.478 158 I HN -0.035 nan 8.210 nan 0.000 0.452 159 T N 1.177 115.731 114.554 -0.000 0.000 2.910 159 T HA 0.494 4.845 4.350 0.003 0.000 0.293 159 T C -0.128 174.571 174.700 -0.002 0.000 1.015 159 T CA -0.324 61.776 62.100 -0.000 0.000 1.094 159 T CB 1.115 69.983 68.868 0.000 0.000 0.968 159 T HN 0.024 nan 8.240 nan 0.000 0.521 160 I N 2.712 123.282 120.570 -0.001 0.000 2.396 160 I HA 0.215 4.386 4.170 0.003 0.000 0.289 160 I C 1.295 177.411 176.117 -0.003 0.000 1.056 160 I CA -0.631 60.668 61.300 -0.001 0.000 1.365 160 I CB 0.576 38.577 38.000 0.002 0.000 1.407 160 I HN 0.667 nan 8.210 nan 0.000 0.509 161 R N 5.194 125.690 120.500 -0.006 0.000 2.537 161 R HA -0.035 4.307 4.340 0.003 0.000 0.281 161 R C -0.478 175.810 176.300 -0.019 0.000 0.988 161 R CA 0.503 56.595 56.100 -0.014 0.000 1.077 161 R CB 0.289 30.578 30.300 -0.017 0.000 0.932 161 R HN 0.627 nan 8.270 nan 0.000 0.409 162 N N 1.698 120.379 118.700 -0.031 0.000 2.405 162 N HA 0.232 4.974 4.740 0.003 0.000 0.285 162 N C -1.644 173.814 175.510 -0.088 0.000 1.262 162 N CA -0.631 52.391 53.050 -0.047 0.000 0.773 162 N CB 1.828 40.304 38.487 -0.018 0.000 1.490 162 N HN 0.459 nan 8.380 nan 0.000 0.486 163 Q N 0.216 119.931 119.800 -0.141 0.000 2.240 163 Q HA 0.622 4.964 4.340 0.003 0.000 0.260 163 Q C -0.505 175.456 176.000 -0.065 0.000 1.018 163 Q CA -0.389 55.309 55.803 -0.174 0.000 0.898 163 Q CB 1.594 30.061 28.738 -0.451 0.000 1.301 163 Q HN 0.537 nan 8.270 nan 0.000 0.469 164 I N 1.054 121.604 120.570 -0.035 0.000 2.412 164 I HA 0.309 4.481 4.170 0.003 0.000 0.296 164 I C -0.405 175.727 176.117 0.025 0.000 0.987 164 I CA -0.884 60.416 61.300 0.000 0.000 1.180 164 I CB 1.425 39.426 38.000 0.003 0.000 1.340 164 I HN 0.413 nan 8.210 nan 0.000 0.455 165 N N 4.263 122.980 118.700 0.028 0.000 2.414 165 N HA 0.336 5.078 4.740 0.003 0.000 0.256 165 N C 0.371 175.901 175.510 0.034 0.000 1.029 165 N CA -0.171 52.901 53.050 0.037 0.000 0.948 165 N CB 1.843 40.344 38.487 0.023 0.000 1.102 165 N HN 0.751 nan 8.380 nan 0.000 0.496 166 A N 4.271 127.116 122.820 0.042 0.000 2.208 166 A HA 0.220 4.541 4.320 0.003 0.000 0.209 166 A C 0.577 178.192 177.584 0.050 0.000 1.161 166 A CA 0.470 52.531 52.037 0.041 0.000 0.782 166 A CB -0.052 18.972 19.000 0.039 0.000 0.816 166 A HN 0.614 nan 8.150 nan 0.000 0.477 167 L N -0.778 120.476 121.223 0.053 0.000 2.303 167 L HA 0.407 4.749 4.340 0.003 0.000 0.266 167 L C 0.419 177.320 176.870 0.052 0.000 1.011 167 L CA -0.931 53.947 54.840 0.064 0.000 0.818 167 L CB 1.763 43.866 42.059 0.075 0.000 1.326 167 L HN 0.162 nan 8.230 nan 0.000 0.435 168 T N -2.647 111.956 114.554 0.082 0.000 2.834 168 T HA 0.066 4.417 4.350 0.003 0.000 0.298 168 T C 1.125 175.826 174.700 0.000 0.000 0.966 168 T CA -0.149 62.005 62.100 0.090 0.000 1.141 168 T CB 1.094 70.095 68.868 0.221 0.000 0.905 168 T HN 0.765 nan 8.240 nan 0.000 0.535 169 S N 2.782 118.363 115.700 -0.199 0.000 2.402 169 S HA -0.010 4.462 4.470 0.003 0.000 0.229 169 S C 0.524 174.967 174.600 -0.262 0.000 1.021 169 S CA -0.138 57.879 58.200 -0.304 0.000 0.974 169 S CB -0.910 62.006 63.200 -0.473 0.000 0.800 169 S HN 0.649 nan 8.310 nan 0.000 0.484 170 F N 2.163 122.156 119.950 0.071 0.000 2.595 170 F HA 0.232 4.760 4.527 0.002 0.000 0.359 170 F C 0.661 176.552 175.800 0.152 0.000 1.147 170 F CA -0.877 57.198 58.000 0.125 0.000 1.341 170 F CB 0.201 39.287 39.000 0.144 0.000 1.104 170 F HN -0.157 nan 8.300 nan 0.000 0.603 171 V N 3.104 123.269 119.914 0.417 0.000 2.287 171 V HA 0.074 4.196 4.120 0.003 0.000 0.246 171 V C -0.042 176.238 176.094 0.311 0.000 1.165 171 V CA 0.040 62.560 62.300 0.367 0.000 1.088 171 V CB -0.689 31.439 31.823 0.509 0.000 1.242 171 V HN 0.800 nan 8.190 nan 0.000 0.497 172 D N 2.844 123.397 120.400 0.255 0.000 2.582 172 D HA 0.280 4.922 4.640 0.003 0.000 0.246 172 D C 0.848 177.262 176.300 0.191 0.000 1.334 172 D CA 0.112 54.226 54.000 0.189 0.000 0.805 172 D CB 0.339 41.244 40.800 0.174 0.000 1.087 172 D HN 0.615 nan 8.370 nan 0.000 0.499 173 A N 0.851 123.791 122.820 0.199 0.000 2.822 173 A HA -0.238 4.084 4.320 0.003 0.000 0.287 173 A C 1.747 179.482 177.584 0.253 0.000 1.479 173 A CA 1.109 53.270 52.037 0.206 0.000 0.779 173 A CB -2.610 16.547 19.000 0.261 0.000 1.022 173 A HN 0.768 nan 8.150 nan 0.000 0.532 174 S N -0.421 115.407 115.700 0.213 0.000 2.469 174 S HA -0.182 4.290 4.470 0.003 0.000 0.238 174 S C 1.826 176.521 174.600 0.158 0.000 0.998 174 S CA 1.422 59.745 58.200 0.206 0.000 0.957 174 S CB -0.519 62.785 63.200 0.173 0.000 0.764 174 S HN 1.551 nan 8.310 nan 0.000 0.514 175 M N 1.021 120.700 119.600 0.132 0.000 2.557 175 M HA 0.152 4.634 4.480 0.003 0.000 0.259 175 M C 1.514 177.895 176.300 0.135 0.000 1.086 175 M CA 0.938 56.333 55.300 0.158 0.000 1.096 175 M CB -1.434 31.252 32.600 0.143 0.000 1.424 175 M HN 0.221 nan 8.290 nan 0.000 0.488 176 V N -0.330 119.566 119.914 -0.031 0.000 2.581 176 V HA -0.100 4.022 4.120 0.003 0.000 0.240 176 V C 1.690 177.533 176.094 -0.419 0.000 1.054 176 V CA 1.131 63.260 62.300 -0.284 0.000 1.076 176 V CB -0.805 30.660 31.823 -0.597 0.000 0.748 176 V HN 0.319 nan 8.190 nan 0.000 0.474 177 Y N 0.727 121.055 120.300 0.048 0.000 2.497 177 Y HA 0.565 5.117 4.550 0.004 0.000 0.265 177 Y C 1.353 177.298 175.900 0.075 0.000 1.111 177 Y CA 0.365 58.500 58.100 0.058 0.000 1.288 177 Y CB 0.169 38.661 38.460 0.055 0.000 1.082 177 Y HN 0.332 nan 8.280 nan 0.000 0.536 178 G N -0.223 108.680 108.800 0.173 0.000 2.663 178 G HA2 -0.145 3.817 3.960 0.003 0.000 0.686 178 G HA3 -0.145 3.817 3.960 0.003 0.000 0.686 178 G C 0.205 175.188 174.900 0.138 0.000 1.246 178 G CA -0.204 44.975 45.100 0.133 0.000 0.795 178 G HN 0.026 nan 8.290 nan 0.000 0.627 179 S N 0.385 116.149 115.700 0.107 0.000 2.559 179 S HA 0.315 4.787 4.470 0.003 0.000 0.226 179 S C 0.419 175.067 174.600 0.080 0.000 1.000 179 S CA 0.494 58.755 58.200 0.100 0.000 0.948 179 S CB 0.354 63.611 63.200 0.095 0.000 0.870 179 S HN 0.585 nan 8.310 nan 0.000 0.497 180 E N 0.504 120.747 120.200 0.071 0.000 2.293 180 E HA 0.263 4.615 4.350 0.003 0.000 0.270 180 E C -0.287 176.343 176.600 0.049 0.000 0.879 180 E CA -0.382 56.051 56.400 0.054 0.000 0.756 180 E CB 1.655 31.382 29.700 0.045 0.000 1.208 180 E HN 0.074 nan 8.360 nan 0.000 0.428 181 E N 1.532 121.755 120.200 0.037 0.000 2.160 181 E HA -0.160 4.191 4.350 0.003 0.000 0.195 181 E C -1.044 175.565 176.600 0.016 0.000 0.991 181 E CA 1.287 57.702 56.400 0.025 0.000 0.810 181 E CB -0.516 29.193 29.700 0.015 0.000 0.742 181 E HN 0.324 nan 8.360 nan 0.000 0.466 182 P HA -0.156 nan 4.420 nan 0.000 0.214 182 P C 1.528 178.838 177.300 0.017 0.000 1.162 182 P CA 0.702 63.810 63.100 0.013 0.000 0.874 182 P CB 0.006 31.716 31.700 0.017 0.000 0.784 183 L N 0.175 121.415 121.223 0.028 0.000 1.970 183 L HA -0.168 4.174 4.340 0.003 0.000 0.212 183 L C 2.306 179.198 176.870 0.037 0.000 1.071 183 L CA 2.433 57.294 54.840 0.035 0.000 0.751 183 L CB -1.657 40.429 42.059 0.045 0.000 0.889 183 L HN -0.078 nan 8.230 nan 0.000 0.432 184 A N -0.235 122.615 122.820 0.050 0.000 1.927 184 A HA -0.327 3.995 4.320 0.003 0.000 0.220 184 A C 2.581 180.171 177.584 0.011 0.000 1.185 184 A CA 2.326 54.406 52.037 0.071 0.000 0.639 184 A CB -0.815 18.241 19.000 0.092 0.000 0.820 184 A HN 0.616 nan 8.150 nan 0.000 0.451 185 R N -0.684 119.802 120.500 -0.023 0.000 2.090 185 R HA -0.097 4.245 4.340 0.003 0.000 0.228 185 R C 1.350 177.626 176.300 -0.040 0.000 1.110 185 R CA 1.465 57.526 56.100 -0.065 0.000 0.973 185 R CB -0.292 29.974 30.300 -0.056 0.000 0.869 185 R HN 0.471 nan 8.270 nan 0.000 0.440 186 N N 0.710 119.404 118.700 -0.010 0.000 2.459 186 N HA -0.075 4.667 4.740 0.003 0.000 0.181 186 N C 1.400 176.915 175.510 0.007 0.000 1.046 186 N CA 0.759 53.809 53.050 0.001 0.000 0.904 186 N CB 0.066 38.561 38.487 0.013 0.000 0.964 186 N HN 0.311 nan 8.380 nan 0.000 0.444 187 L N -0.112 121.117 121.223 0.010 0.000 2.558 187 L HA 0.094 4.436 4.340 0.003 0.000 0.225 187 L C 0.583 177.460 176.870 0.012 0.000 1.128 187 L CA 0.285 55.134 54.840 0.015 0.000 0.868 187 L CB 0.134 42.208 42.059 0.024 0.000 1.006 187 L HN -0.065 nan 8.230 nan 0.000 0.454 188 R N 0.376 120.870 120.500 -0.010 0.000 2.486 188 R HA 0.187 4.528 4.340 0.003 0.000 0.286 188 R C 0.007 176.308 176.300 0.001 0.000 0.999 188 R CA -0.724 55.367 56.100 -0.015 0.000 0.993 188 R CB 0.744 30.954 30.300 -0.150 0.000 1.084 188 R HN -0.116 nan 8.270 nan 0.000 0.487 189 N N 2.704 121.425 118.700 0.036 0.000 2.401 189 N HA 0.016 4.758 4.740 0.003 0.000 0.255 189 N C -0.282 175.239 175.510 0.017 0.000 1.110 189 N CA 0.142 53.213 53.050 0.035 0.000 0.949 189 N CB 0.760 39.284 38.487 0.061 0.000 1.110 189 N HN 0.453 nan 8.380 nan 0.000 0.490 190 M N 1.989 121.591 119.600 0.003 0.000 2.655 190 M HA 0.146 4.628 4.480 0.003 0.000 0.311 190 M C 0.742 177.044 176.300 0.003 0.000 1.229 190 M CA -0.009 55.287 55.300 -0.006 0.000 0.972 190 M CB -0.671 31.916 32.600 -0.021 0.000 1.366 190 M HN 0.297 nan 8.290 nan 0.000 0.500 191 S N 1.329 117.036 115.700 0.013 0.000 2.535 191 S HA 0.117 4.589 4.470 0.003 0.000 0.214 191 S C 0.444 175.055 174.600 0.018 0.000 0.980 191 S CA -0.103 58.105 58.200 0.013 0.000 0.907 191 S CB 0.052 63.261 63.200 0.015 0.000 0.790 191 S HN 0.733 nan 8.310 nan 0.000 0.510 192 N N -0.592 118.122 118.700 0.024 0.000 3.277 192 N HA 0.238 4.980 4.740 0.003 0.000 0.278 192 N C -1.173 174.359 175.510 0.036 0.000 1.544 192 N CA -0.747 52.320 53.050 0.029 0.000 0.869 192 N CB 0.304 38.811 38.487 0.033 0.000 1.584 192 N HN -0.345 nan 8.380 nan 0.000 0.564 193 Q N 0.026 119.853 119.800 0.044 0.000 2.201 193 Q HA 0.384 4.726 4.340 0.003 0.000 0.236 193 Q C 0.426 176.472 176.000 0.075 0.000 0.857 193 Q CA -0.000 55.835 55.803 0.055 0.000 1.025 193 Q CB -0.131 28.639 28.738 0.053 0.000 1.124 193 Q HN 0.661 nan 8.270 nan 0.000 0.473 194 L N -1.113 120.156 121.223 0.077 0.000 2.492 194 L HA 0.149 4.491 4.340 0.003 0.000 0.223 194 L C 1.053 177.996 176.870 0.121 0.000 1.132 194 L CA 0.595 55.489 54.840 0.090 0.000 0.850 194 L CB -0.148 41.954 42.059 0.072 0.000 0.966 194 L HN 0.404 nan 8.230 nan 0.000 0.454 195 G N 1.173 110.062 108.800 0.149 0.000 2.176 195 G HA2 -0.261 3.701 3.960 0.003 0.000 0.252 195 G HA3 -0.261 3.701 3.960 0.003 0.000 0.252 195 G C 0.097 175.230 174.900 0.387 0.000 1.024 195 G CA -0.016 45.232 45.100 0.247 0.000 0.755 195 G HN 0.234 nan 8.290 nan 0.000 0.507 196 L N -0.734 120.664 121.223 0.291 0.000 2.439 196 L HA 0.634 4.976 4.340 0.003 0.000 0.259 196 L C 1.198 178.261 176.870 0.323 0.000 1.129 196 L CA -1.094 53.955 54.840 0.347 0.000 0.803 196 L CB 0.853 43.024 42.059 0.187 0.000 1.161 196 L HN 0.012 nan 8.230 nan 0.000 0.462 197 L N 1.505 122.895 121.223 0.278 0.000 2.326 197 L HA 0.405 4.747 4.340 0.003 0.000 0.278 197 L C 0.508 177.420 176.870 0.070 0.000 1.092 197 L CA -0.505 54.386 54.840 0.086 0.000 0.810 197 L CB 1.378 43.397 42.059 -0.066 0.000 1.153 197 L HN 0.707 nan 8.230 nan 0.000 0.439 198 A N 3.535 126.379 122.820 0.040 0.000 2.520 198 A HA 0.394 4.716 4.320 0.003 0.000 0.245 198 A C -0.022 177.573 177.584 0.018 0.000 1.072 198 A CA -0.240 51.815 52.037 0.030 0.000 0.761 198 A CB 0.144 19.157 19.000 0.023 0.000 1.004 198 A HN 0.579 nan 8.150 nan 0.000 0.499 199 V N 1.787 121.711 119.914 0.016 0.000 2.994 199 V HA 0.474 4.595 4.120 0.003 0.000 0.318 199 V C 0.509 176.597 176.094 -0.009 0.000 1.085 199 V CA -1.402 60.898 62.300 0.000 0.000 0.998 199 V CB 1.494 33.319 31.823 0.003 0.000 1.063 199 V HN 0.891 nan 8.190 nan 0.000 0.447 200 N N 2.083 120.765 118.700 -0.031 0.000 2.411 200 N HA -0.011 4.731 4.740 0.003 0.000 0.261 200 N C 0.515 176.008 175.510 -0.028 0.000 1.248 200 N CA 0.200 53.212 53.050 -0.063 0.000 0.885 200 N CB 1.074 39.497 38.487 -0.107 0.000 1.062 200 N HN 0.765 nan 8.380 nan 0.000 0.471 201 Q N 2.985 122.773 119.800 -0.020 0.000 2.392 201 Q HA 0.091 4.433 4.340 0.003 0.000 0.203 201 Q C 0.723 176.693 176.000 -0.050 0.000 0.917 201 Q CA 0.588 56.381 55.803 -0.016 0.000 0.939 201 Q CB 0.457 29.197 28.738 0.003 0.000 1.063 201 Q HN 0.637 nan 8.270 nan 0.000 0.516 202 R N -1.437 119.021 120.500 -0.071 0.000 2.394 202 R HA 0.267 4.609 4.340 0.003 0.000 0.220 202 R C -0.279 175.674 176.300 -0.578 0.000 0.887 202 R CA 0.215 56.146 56.100 -0.282 0.000 1.034 202 R CB 1.075 31.232 30.300 -0.239 0.000 1.179 202 R HN -0.037 nan 8.270 nan 0.000 0.561 203 F N 0.431 120.392 119.950 0.018 0.000 2.619 203 F HA 0.394 4.923 4.527 0.003 0.000 0.308 203 F C -0.398 175.402 175.800 0.000 0.000 1.097 203 F CA -0.848 57.172 58.000 0.033 0.000 0.953 203 F CB 2.128 41.176 39.000 0.080 0.000 1.287 203 F HN -0.305 nan 8.300 nan 0.000 0.446 204 Q N 0.392 120.322 119.800 0.218 0.000 2.433 204 Q HA 0.394 4.736 4.340 0.003 0.000 0.279 204 Q C -1.799 174.263 176.000 0.102 0.000 1.105 204 Q CA -1.132 54.738 55.803 0.112 0.000 0.815 204 Q CB 2.990 31.766 28.738 0.063 0.000 1.403 204 Q HN 0.502 nan 8.270 nan 0.000 0.435 205 D N 1.452 121.881 120.400 0.048 0.000 2.477 205 D HA 0.150 4.792 4.640 0.003 0.000 0.239 205 D C -0.739 175.568 176.300 0.012 0.000 1.102 205 D CA -0.228 53.787 54.000 0.024 0.000 0.901 205 D CB -0.079 40.715 40.800 -0.009 0.000 1.026 205 D HN 0.500 nan 8.370 nan 0.000 0.515 206 N N 3.313 122.026 118.700 0.020 0.000 2.725 206 N HA -0.176 4.566 4.740 0.003 0.000 0.251 206 N C 0.915 176.431 175.510 0.010 0.000 1.031 206 N CA 1.299 54.357 53.050 0.012 0.000 0.720 206 N CB -1.186 37.300 38.487 -0.001 0.000 0.930 206 N HN 0.856 nan 8.380 nan 0.000 0.543 207 G N -1.151 107.659 108.800 0.017 0.000 2.143 207 G HA2 -0.348 3.614 3.960 0.003 0.000 0.249 207 G HA3 -0.348 3.614 3.960 0.003 0.000 0.249 207 G C 0.146 175.050 174.900 0.007 0.000 0.981 207 G CA 0.700 45.808 45.100 0.012 0.000 0.665 207 G HN 0.613 nan 8.290 nan 0.000 0.528 208 R N -0.218 120.286 120.500 0.006 0.000 2.854 208 R HA 0.762 5.104 4.340 0.003 0.000 0.271 208 R C 0.379 176.678 176.300 -0.003 0.000 0.996 208 R CA -0.288 55.811 56.100 -0.002 0.000 0.961 208 R CB 1.481 31.773 30.300 -0.012 0.000 1.182 208 R HN 0.501 nan 8.270 nan 0.000 0.479 209 A N 2.331 125.145 122.820 -0.010 0.000 2.425 209 A HA 0.382 4.704 4.320 0.003 0.000 0.249 209 A C -0.226 177.331 177.584 -0.046 0.000 1.084 209 A CA -0.190 51.837 52.037 -0.016 0.000 0.781 209 A CB 0.239 19.232 19.000 -0.012 0.000 1.019 209 A HN 0.526 nan 8.150 nan 0.000 0.490 210 L N 1.327 122.520 121.223 -0.051 0.000 2.331 210 L HA 0.449 4.790 4.340 0.003 0.000 0.268 210 L C -0.182 176.606 176.870 -0.138 0.000 1.015 210 L CA -0.890 53.877 54.840 -0.122 0.000 0.807 210 L CB 1.260 43.282 42.059 -0.062 0.000 1.293 210 L HN 0.612 nan 8.230 nan 0.000 0.451 211 L N 2.639 123.703 121.223 -0.266 0.000 2.456 211 L HA 0.203 4.545 4.340 0.003 0.000 0.272 211 L C -1.979 174.925 176.870 0.057 0.000 1.189 211 L CA -1.529 53.233 54.840 -0.129 0.000 0.846 211 L CB 0.087 42.005 42.059 -0.234 0.000 1.111 211 L HN 0.313 nan 8.230 nan 0.000 0.475 212 P HA -0.008 nan 4.420 nan 0.000 0.270 212 P C -0.700 176.675 177.300 0.125 0.000 1.223 212 P CA 0.039 63.152 63.100 0.022 0.000 0.785 212 P CB 0.401 32.128 31.700 0.045 0.000 0.923 213 F N 0.279 120.321 119.950 0.154 0.000 2.418 213 F HA 0.124 4.653 4.527 0.003 0.000 0.341 213 F C 1.604 177.423 175.800 0.031 0.000 1.120 213 F CA -0.145 57.873 58.000 0.031 0.000 1.232 213 F CB 0.531 39.520 39.000 -0.019 0.000 1.175 213 F HN 0.242 nan 8.300 nan 0.000 0.569 214 D N 1.465 122.005 120.400 0.234 0.000 2.340 214 D HA 0.022 4.664 4.640 0.003 0.000 0.251 214 D C -0.874 175.475 176.300 0.082 0.000 1.080 214 D CA -0.249 53.829 54.000 0.129 0.000 0.971 214 D CB 1.063 41.921 40.800 0.097 0.000 1.137 214 D HN 0.397 nan 8.370 nan 0.000 0.475 215 N N 3.035 121.774 118.700 0.065 0.000 2.936 215 N HA 0.187 4.929 4.740 0.003 0.000 0.243 215 N C -0.869 174.684 175.510 0.072 0.000 1.149 215 N CA -0.272 52.803 53.050 0.042 0.000 0.914 215 N CB 0.034 38.537 38.487 0.027 0.000 1.179 215 N HN 0.360 nan 8.380 nan 0.000 0.502 216 L N 2.313 123.574 121.223 0.064 0.000 2.379 216 L HA 0.334 4.676 4.340 0.003 0.000 0.269 216 L C 1.547 178.529 176.870 0.186 0.000 1.084 216 L CA -0.902 54.016 54.840 0.129 0.000 0.802 216 L CB 0.900 42.960 42.059 0.003 0.000 1.175 216 L HN 0.397 nan 8.230 nan 0.000 0.448 217 H N -0.110 118.922 119.070 -0.064 0.000 2.267 217 H HA -0.062 4.495 4.556 0.003 0.000 0.302 217 H C 0.399 175.683 175.328 -0.072 0.000 1.056 217 H CA 1.222 57.234 56.048 -0.060 0.000 1.269 217 H CB -0.061 29.670 29.762 -0.053 0.000 1.385 217 H HN 0.508 nan 8.280 nan 0.000 0.501 218 D N 1.531 121.958 120.400 0.045 0.000 2.561 218 D HA -0.024 4.618 4.640 0.003 0.000 0.232 218 D C -0.238 176.006 176.300 -0.093 0.000 1.198 218 D CA -0.069 53.909 54.000 -0.036 0.000 0.826 218 D CB -0.082 40.684 40.800 -0.057 0.000 0.992 218 D HN 0.380 nan 8.370 nan 0.000 0.490 219 D N 2.842 123.192 120.400 -0.084 0.000 5.247 219 D HA -0.139 4.503 4.640 0.003 0.000 0.184 219 D C -1.024 175.178 176.300 -0.163 0.000 1.197 219 D CA -0.514 53.413 54.000 -0.122 0.000 0.747 219 D CB 1.250 41.990 40.800 -0.100 0.000 1.304 219 D HN 0.141 nan 8.370 nan 0.000 0.732 220 P HA -0.123 nan 4.420 nan 0.000 0.219 220 P C 1.621 178.817 177.300 -0.174 0.000 1.150 220 P CA 0.477 63.382 63.100 -0.325 0.000 0.814 220 P CB -0.006 31.248 31.700 -0.744 0.000 0.787 221 c N -0.125 118.414 118.600 -0.101 0.000 2.413 221 c HA -0.090 4.482 4.570 0.003 0.000 0.276 221 c C 3.005 177.093 174.090 -0.004 0.000 1.248 221 c CA 0.533 56.879 56.329 0.028 0.000 1.742 221 c CB -1.924 40.596 42.510 0.016 0.000 2.017 221 c HN 0.178 nan 8.230 nan 0.000 0.481 222 L N 0.444 121.620 121.223 -0.078 0.000 2.127 222 L HA -0.175 4.167 4.340 0.003 0.000 0.211 222 L C 2.380 179.199 176.870 -0.085 0.000 1.089 222 L CA 1.327 56.109 54.840 -0.097 0.000 0.757 222 L CB -0.539 41.452 42.059 -0.113 0.000 0.899 222 L HN 0.431 nan 8.230 nan 0.000 0.434 223 L N -0.608 120.575 121.223 -0.067 0.000 2.376 223 L HA -0.103 4.238 4.340 0.003 0.000 0.219 223 L C 2.569 179.424 176.870 -0.025 0.000 1.133 223 L CA 1.286 56.093 54.840 -0.054 0.000 0.816 223 L CB -0.951 41.077 42.059 -0.052 0.000 0.933 223 L HN 0.436 nan 8.230 nan 0.000 0.449 224 T N -3.591 110.978 114.554 0.025 0.000 3.072 224 T HA -0.059 4.293 4.350 0.003 0.000 0.266 224 T C 0.794 175.466 174.700 -0.048 0.000 1.127 224 T CA 0.368 62.528 62.100 0.101 0.000 1.107 224 T CB -0.119 68.919 68.868 0.283 0.000 0.910 224 T HN 0.237 nan 8.240 nan 0.000 0.513 225 N N 0.164 118.720 118.700 -0.239 0.000 3.261 225 N HA 0.156 4.897 4.740 0.003 0.000 0.227 225 N C 0.333 175.631 175.510 -0.353 0.000 1.338 225 N CA -0.461 52.284 53.050 -0.508 0.000 0.833 225 N CB 1.112 38.791 38.487 -1.346 0.000 1.606 225 N HN -0.138 nan 8.380 nan 0.000 0.649 226 R N 0.597 120.953 120.500 -0.241 0.000 2.096 226 R HA -0.065 4.277 4.340 0.003 0.000 0.235 226 R C 1.778 177.976 176.300 -0.170 0.000 1.127 226 R CA 1.877 57.875 56.100 -0.170 0.000 0.968 226 R CB -0.901 29.325 30.300 -0.124 0.000 0.861 226 R HN 0.674 nan 8.270 nan 0.000 0.440 227 S N 0.317 115.898 115.700 -0.199 0.000 2.446 227 S HA 0.109 4.580 4.470 0.003 0.000 0.225 227 S C 2.171 176.680 174.600 -0.151 0.000 1.016 227 S CA 0.586 58.693 58.200 -0.155 0.000 0.943 227 S CB -0.016 63.100 63.200 -0.140 0.000 0.786 227 S HN 0.288 nan 8.310 nan 0.000 0.508 228 A N 2.130 124.813 122.820 -0.228 0.000 1.933 228 A HA 0.079 4.401 4.320 0.003 0.000 0.218 228 A C 1.354 178.882 177.584 -0.092 0.000 1.175 228 A CA 1.144 53.089 52.037 -0.153 0.000 0.628 228 A CB -0.708 18.160 19.000 -0.219 0.000 0.814 228 A HN 0.594 nan 8.150 nan 0.000 0.444 229 R N -1.724 118.697 120.500 -0.133 0.000 3.336 229 R HA -0.122 4.220 4.340 0.003 0.000 0.260 229 R C -1.016 175.184 176.300 -0.168 0.000 1.032 229 R CA 0.646 56.670 56.100 -0.126 0.000 0.693 229 R CB -1.850 28.398 30.300 -0.086 0.000 1.134 229 R HN 0.387 nan 8.270 nan 0.000 0.433 230 I N 1.935 122.394 120.570 -0.185 0.000 2.312 230 I HA 0.289 4.461 4.170 0.003 0.000 0.290 230 I C -1.286 174.579 176.117 -0.419 0.000 1.008 230 I CA -2.554 58.540 61.300 -0.343 0.000 1.226 230 I CB 0.920 38.835 38.000 -0.141 0.000 1.371 230 I HN -0.030 nan 8.210 nan 0.000 0.468 231 P HA 0.202 nan 4.420 nan 0.000 0.279 231 P C -0.329 176.714 177.300 -0.430 0.000 1.276 231 P CA -0.427 62.370 63.100 -0.504 0.000 0.801 231 P CB 0.980 32.368 31.700 -0.519 0.000 1.127 232 c N 0.145 118.623 118.600 -0.204 0.000 2.689 232 c HA 0.255 4.826 4.570 0.003 0.000 0.409 232 c C 0.871 174.939 174.090 -0.037 0.000 1.293 232 c CA 0.001 56.276 56.329 -0.089 0.000 2.136 232 c CB -1.500 41.019 42.510 0.015 0.000 2.719 232 c HN 0.371 nan 8.230 nan 0.000 0.644 233 F N 1.634 121.696 119.950 0.188 0.000 2.389 233 F HA 0.441 4.970 4.527 0.003 0.000 0.337 233 F C 0.344 176.180 175.800 0.060 0.000 1.112 233 F CA -0.510 57.584 58.000 0.156 0.000 1.192 233 F CB 0.444 39.480 39.000 0.059 0.000 1.185 233 F HN 0.290 nan 8.300 nan 0.000 0.552 234 L N 3.198 124.571 121.223 0.250 0.000 2.265 234 L HA 0.745 5.087 4.340 0.003 0.000 0.288 234 L C -0.373 176.535 176.870 0.064 0.000 1.058 234 L CA -0.012 54.903 54.840 0.125 0.000 0.809 234 L CB 0.022 42.147 42.059 0.110 0.000 1.179 234 L HN 0.703 nan 8.230 nan 0.000 0.429 235 A N 3.194 126.017 122.820 0.005 0.000 2.524 235 A HA 0.646 4.968 4.320 0.003 0.000 0.289 235 A C 0.838 178.421 177.584 -0.003 0.000 1.248 235 A CA -0.131 51.882 52.037 -0.040 0.000 0.712 235 A CB 0.398 19.279 19.000 -0.198 0.000 1.312 235 A HN 0.791 nan 8.150 nan 0.000 0.441 236 G N -0.927 107.887 108.800 0.022 0.000 2.470 236 G HA2 0.139 4.100 3.960 0.003 0.000 0.220 236 G HA3 0.139 4.100 3.960 0.003 0.000 0.220 236 G C 0.261 175.211 174.900 0.083 0.000 1.121 236 G CA 1.603 46.739 45.100 0.059 0.000 0.766 236 G HN 0.876 nan 8.290 nan 0.000 0.553 237 D N -2.250 118.202 120.400 0.087 0.000 2.457 237 D HA 0.396 5.038 4.640 0.003 0.000 0.240 237 D C 1.507 177.827 176.300 0.033 0.000 1.041 237 D CA -0.086 53.967 54.000 0.088 0.000 0.861 237 D CB 1.427 42.323 40.800 0.159 0.000 1.394 237 D HN -0.062 nan 8.370 nan 0.000 0.473 238 T N 0.232 114.812 114.554 0.043 0.000 3.113 238 T HA 0.003 4.354 4.350 0.003 0.000 0.263 238 T C 1.208 175.939 174.700 0.051 0.000 1.143 238 T CA 0.590 62.710 62.100 0.032 0.000 1.090 238 T CB -0.108 68.773 68.868 0.022 0.000 0.922 238 T HN 0.379 nan 8.240 nan 0.000 0.521 239 R N 0.992 121.530 120.500 0.062 0.000 2.432 239 R HA 0.255 4.597 4.340 0.003 0.000 0.260 239 R C 2.407 178.740 176.300 0.054 0.000 0.935 239 R CA 0.466 56.624 56.100 0.097 0.000 1.080 239 R CB 0.172 30.541 30.300 0.117 0.000 1.155 239 R HN 0.546 nan 8.270 nan 0.000 0.531 240 S N -0.228 115.426 115.700 -0.077 0.000 2.420 240 S HA -0.151 4.321 4.470 0.003 0.000 0.237 240 S C 1.555 176.152 174.600 -0.004 0.000 1.023 240 S CA 1.549 59.590 58.200 -0.265 0.000 0.991 240 S CB -0.067 62.719 63.200 -0.690 0.000 0.792 240 S HN 0.114 nan 8.310 nan 0.000 0.488 241 S N 0.737 116.499 115.700 0.103 0.000 2.556 241 S HA 0.205 4.676 4.470 0.003 0.000 0.216 241 S C 1.491 176.088 174.600 -0.005 0.000 0.970 241 S CA -0.106 58.202 58.200 0.180 0.000 0.912 241 S CB -0.050 63.328 63.200 0.297 0.000 0.790 241 S HN 0.509 nan 8.310 nan 0.000 0.504 242 E N 2.194 122.291 120.200 -0.170 0.000 2.070 242 E HA -0.167 4.185 4.350 0.003 0.000 0.197 242 E C 0.688 177.079 176.600 -0.348 0.000 1.004 242 E CA 1.056 57.061 56.400 -0.659 0.000 0.805 242 E CB 0.038 29.541 29.700 -0.329 0.000 0.744 242 E HN 0.634 nan 8.360 nan 0.000 0.451 243 M N -3.009 116.553 119.600 -0.065 0.000 2.433 243 M HA 0.392 4.874 4.480 0.003 0.000 0.290 243 M C -2.548 173.767 176.300 0.026 0.000 1.173 243 M CA -1.900 53.419 55.300 0.031 0.000 0.905 243 M CB 2.408 35.081 32.600 0.121 0.000 1.692 243 M HN -0.397 nan 8.290 nan 0.000 0.462 244 P HA -0.170 nan 4.420 nan 0.000 0.217 244 P C 0.437 177.737 177.300 -0.001 0.000 1.148 244 P CA 1.760 64.854 63.100 -0.011 0.000 0.828 244 P CB 0.152 31.813 31.700 -0.064 0.000 0.783 245 E N -1.042 119.170 120.200 0.019 0.000 2.106 245 E HA -0.130 4.222 4.350 0.003 0.000 0.192 245 E C 1.832 178.460 176.600 0.046 0.000 0.984 245 E CA 0.646 57.067 56.400 0.035 0.000 0.806 245 E CB -1.021 28.715 29.700 0.060 0.000 0.750 245 E HN 0.161 nan 8.360 nan 0.000 0.458 246 L N 0.600 121.864 121.223 0.068 0.000 2.027 246 L HA -0.107 4.235 4.340 0.003 0.000 0.206 246 L C 1.973 178.935 176.870 0.155 0.000 1.074 246 L CA 1.874 56.780 54.840 0.109 0.000 0.745 246 L CB -0.821 41.321 42.059 0.138 0.000 0.898 246 L HN 0.061 nan 8.230 nan 0.000 0.433 247 T N -0.769 113.843 114.554 0.097 0.000 2.737 247 T HA -0.175 4.177 4.350 0.003 0.000 0.269 247 T C 1.934 176.613 174.700 -0.036 0.000 1.040 247 T CA 1.667 63.778 62.100 0.019 0.000 1.142 247 T CB -0.380 68.457 68.868 -0.053 0.000 0.861 247 T HN 0.420 nan 8.240 nan 0.000 0.456 248 S N 0.886 116.568 115.700 -0.031 0.000 2.402 248 S HA 0.015 4.487 4.470 0.003 0.000 0.229 248 S C 2.015 176.594 174.600 -0.035 0.000 1.021 248 S CA 0.799 58.968 58.200 -0.052 0.000 0.974 248 S CB -0.215 62.963 63.200 -0.037 0.000 0.800 248 S HN 0.324 nan 8.310 nan 0.000 0.484 249 M N 0.662 120.254 119.600 -0.014 0.000 2.236 249 M HA 0.033 4.515 4.480 0.003 0.000 0.266 249 M C 1.813 178.059 176.300 -0.089 0.000 1.070 249 M CA 1.302 56.572 55.300 -0.049 0.000 1.137 249 M CB -1.443 31.122 32.600 -0.057 0.000 1.378 249 M HN 0.349 nan 8.290 nan 0.000 0.426 250 H N -0.138 118.890 119.070 -0.069 0.000 2.387 250 H HA -0.047 4.511 4.556 0.003 0.000 0.299 250 H C 1.853 177.105 175.328 -0.127 0.000 1.090 250 H CA 1.971 57.964 56.048 -0.092 0.000 1.332 250 H CB -0.120 29.586 29.762 -0.094 0.000 1.386 250 H HN 0.333 nan 8.280 nan 0.000 0.516 251 T N 1.467 116.003 114.554 -0.030 0.000 2.777 251 T HA -0.107 4.245 4.350 0.003 0.000 0.266 251 T C 2.215 176.873 174.700 -0.070 0.000 1.040 251 T CA 0.771 62.810 62.100 -0.101 0.000 1.141 251 T CB -0.407 68.360 68.868 -0.168 0.000 0.868 251 T HN 0.082 nan 8.240 nan 0.000 0.444 252 L N 0.956 122.143 121.223 -0.060 0.000 2.017 252 L HA 0.036 4.378 4.340 0.003 0.000 0.208 252 L C 2.169 179.013 176.870 -0.043 0.000 1.073 252 L CA 1.597 56.407 54.840 -0.049 0.000 0.745 252 L CB -0.615 41.417 42.059 -0.045 0.000 0.894 252 L HN 0.232 nan 8.230 nan 0.000 0.432 253 L N -1.262 119.929 121.223 -0.054 0.000 2.056 253 L HA -0.202 4.140 4.340 0.003 0.000 0.207 253 L C 2.534 179.384 176.870 -0.032 0.000 1.078 253 L CA 1.322 56.133 54.840 -0.049 0.000 0.749 253 L CB -0.572 41.437 42.059 -0.083 0.000 0.901 253 L HN 0.372 nan 8.230 nan 0.000 0.433 254 L N -0.152 121.040 121.223 -0.052 0.000 2.079 254 L HA -0.224 4.118 4.340 0.003 0.000 0.210 254 L C 2.805 179.692 176.870 0.029 0.000 1.081 254 L CA 1.535 56.351 54.840 -0.040 0.000 0.752 254 L CB -0.235 41.786 42.059 -0.063 0.000 0.896 254 L HN 0.107 nan 8.230 nan 0.000 0.433 255 R N -0.592 119.910 120.500 0.002 0.000 2.075 255 R HA -0.186 4.156 4.340 0.003 0.000 0.232 255 R C 2.236 178.545 176.300 0.015 0.000 1.126 255 R CA 1.373 57.478 56.100 0.008 0.000 0.963 255 R CB -0.359 29.931 30.300 -0.017 0.000 0.858 255 R HN 0.346 nan 8.270 nan 0.000 0.435 256 E N 0.384 120.588 120.200 0.006 0.000 2.118 256 E HA -0.242 4.110 4.350 0.003 0.000 0.195 256 E C 1.726 178.331 176.600 0.007 0.000 0.992 256 E CA 1.742 58.137 56.400 -0.010 0.000 0.804 256 E CB -0.196 29.492 29.700 -0.020 0.000 0.741 256 E HN 0.432 nan 8.360 nan 0.000 0.458 257 H N -0.083 118.980 119.070 -0.011 0.000 2.290 257 H HA -0.069 4.489 4.556 0.003 0.000 0.298 257 H C 1.583 176.928 175.328 0.028 0.000 1.087 257 H CA 2.365 58.431 56.048 0.031 0.000 1.291 257 H CB -0.188 29.614 29.762 0.067 0.000 1.369 257 H HN 0.143 nan 8.280 nan 0.000 0.492 258 N N 0.108 118.846 118.700 0.064 0.000 2.309 258 N HA -0.115 4.627 4.740 0.003 0.000 0.182 258 N C 1.990 177.472 175.510 -0.047 0.000 1.018 258 N CA 1.005 54.068 53.050 0.021 0.000 0.876 258 N CB -0.342 38.204 38.487 0.099 0.000 0.972 258 N HN 0.461 nan 8.380 nan 0.000 0.434 259 R N 0.792 121.262 120.500 -0.050 0.000 2.066 259 R HA 0.048 4.390 4.340 0.003 0.000 0.232 259 R C 1.991 178.232 176.300 -0.098 0.000 1.131 259 R CA 0.747 56.809 56.100 -0.062 0.000 0.955 259 R CB -0.263 30.003 30.300 -0.057 0.000 0.851 259 R HN 0.132 nan 8.270 nan 0.000 0.432 260 L N 0.509 121.648 121.223 -0.140 0.000 2.046 260 L HA -0.140 4.202 4.340 0.003 0.000 0.208 260 L C 2.734 179.513 176.870 -0.152 0.000 1.077 260 L CA 1.423 56.157 54.840 -0.177 0.000 0.747 260 L CB -0.530 41.401 42.059 -0.212 0.000 0.896 260 L HN 0.353 nan 8.230 nan 0.000 0.432 261 A N -0.838 121.868 122.820 -0.191 0.000 1.972 261 A HA -0.189 4.133 4.320 0.003 0.000 0.219 261 A C 2.340 179.910 177.584 -0.023 0.000 1.169 261 A CA 2.242 54.212 52.037 -0.111 0.000 0.635 261 A CB -0.786 18.118 19.000 -0.159 0.000 0.810 261 A HN 0.388 nan 8.150 nan 0.000 0.446 262 T N -0.135 114.396 114.554 -0.039 0.000 2.701 262 T HA -0.122 4.230 4.350 0.003 0.000 0.263 262 T C 1.809 176.495 174.700 -0.023 0.000 1.040 262 T CA 1.701 63.791 62.100 -0.017 0.000 1.147 262 T CB -0.246 68.609 68.868 -0.022 0.000 0.865 262 T HN 0.661 nan 8.240 nan 0.000 0.426 263 E N 0.737 120.908 120.200 -0.048 0.000 2.085 263 E HA -0.060 4.292 4.350 0.003 0.000 0.194 263 E C 2.200 178.767 176.600 -0.055 0.000 0.994 263 E CA 0.878 57.242 56.400 -0.061 0.000 0.801 263 E CB -0.282 29.362 29.700 -0.093 0.000 0.743 263 E HN 0.384 nan 8.360 nan 0.000 0.453 264 L N 0.719 121.923 121.223 -0.030 0.000 2.141 264 L HA -0.176 4.166 4.340 0.003 0.000 0.209 264 L C 2.424 179.303 176.870 0.014 0.000 1.094 264 L CA 0.885 55.739 54.840 0.023 0.000 0.763 264 L CB -0.247 41.937 42.059 0.208 0.000 0.908 264 L HN 0.037 nan 8.230 nan 0.000 0.437 265 K N 0.279 120.708 120.400 0.048 0.000 2.097 265 K HA -0.091 4.231 4.320 0.003 0.000 0.205 265 K C 2.047 178.635 176.600 -0.021 0.000 1.050 265 K CA 1.683 57.999 56.287 0.048 0.000 0.938 265 K CB -0.144 32.391 32.500 0.058 0.000 0.718 265 K HN 0.088 nan 8.250 nan 0.000 0.442 266 S N 0.628 116.305 115.700 -0.037 0.000 2.406 266 S HA -0.001 4.471 4.470 0.003 0.000 0.228 266 S C 1.531 176.080 174.600 -0.085 0.000 1.020 266 S CA 0.641 58.811 58.200 -0.050 0.000 0.965 266 S CB -0.118 63.057 63.200 -0.041 0.000 0.798 266 S HN 0.171 nan 8.310 nan 0.000 0.488 267 L N 1.427 122.578 121.223 -0.120 0.000 2.131 267 L HA 0.155 4.497 4.340 0.003 0.000 0.206 267 L C 0.001 176.702 176.870 -0.282 0.000 1.087 267 L CA 1.337 56.076 54.840 -0.168 0.000 0.767 267 L CB -0.648 41.314 42.059 -0.162 0.000 0.917 267 L HN 0.279 nan 8.230 nan 0.000 0.441 268 N N -0.758 117.698 118.700 -0.407 0.000 2.750 268 N HA 0.189 4.931 4.740 0.003 0.000 0.253 268 N C -2.027 173.296 175.510 -0.312 0.000 1.408 268 N CA -1.023 51.664 53.050 -0.604 0.000 0.780 268 N CB 1.477 38.993 38.487 -1.618 0.000 1.191 268 N HN -0.058 nan 8.380 nan 0.000 0.511 269 P HA -0.122 nan 4.420 nan 0.000 0.216 269 P C 1.155 178.477 177.300 0.037 0.000 1.150 269 P CA 1.310 64.392 63.100 -0.031 0.000 0.843 269 P CB 0.420 32.102 31.700 -0.031 0.000 0.787 270 R N -2.432 118.088 120.500 0.033 0.000 2.189 270 R HA -0.088 4.254 4.340 0.003 0.000 0.223 270 R C 0.313 176.767 176.300 0.257 0.000 1.092 270 R CA 0.339 56.508 56.100 0.116 0.000 0.989 270 R CB -0.456 29.906 30.300 0.104 0.000 0.876 270 R HN 0.240 nan 8.270 nan 0.000 0.457 271 W N 3.736 125.053 121.300 0.030 0.000 2.489 271 W HA -0.015 4.648 4.660 0.004 0.000 0.327 271 W C 0.310 176.850 176.519 0.035 0.000 1.436 271 W CA -1.175 56.191 57.345 0.035 0.000 1.315 271 W CB -0.661 28.824 29.460 0.042 0.000 1.373 271 W HN 0.212 nan 8.180 nan 0.000 0.557 272 D N 0.508 121.021 120.400 0.187 0.000 2.346 272 D HA 0.247 4.889 4.640 0.003 0.000 0.249 272 D C 1.645 178.004 176.300 0.097 0.000 1.308 272 D CA 0.072 54.138 54.000 0.110 0.000 0.987 272 D CB 0.032 40.867 40.800 0.058 0.000 1.114 272 D HN 0.310 nan 8.370 nan 0.000 0.529 273 G N -0.925 107.920 108.800 0.075 0.000 2.459 273 G HA2 -0.348 3.614 3.960 0.003 0.000 0.217 273 G HA3 -0.348 3.614 3.960 0.003 0.000 0.217 273 G C 1.410 176.361 174.900 0.086 0.000 1.183 273 G CA 1.113 46.264 45.100 0.084 0.000 0.776 273 G HN 0.619 nan 8.290 nan 0.000 0.552 274 E N 0.510 120.734 120.200 0.040 0.000 2.097 274 E HA -0.178 4.174 4.350 0.003 0.000 0.196 274 E C 2.469 179.077 176.600 0.012 0.000 1.000 274 E CA 1.325 57.746 56.400 0.035 0.000 0.804 274 E CB -0.255 29.437 29.700 -0.013 0.000 0.740 274 E HN 0.293 nan 8.360 nan 0.000 0.454 275 R N -0.154 120.286 120.500 -0.100 0.000 2.081 275 R HA 0.018 4.360 4.340 0.003 0.000 0.235 275 R C 2.354 178.459 176.300 -0.325 0.000 1.131 275 R CA 1.447 57.345 56.100 -0.336 0.000 0.960 275 R CB -0.595 29.367 30.300 -0.564 0.000 0.856 275 R HN 0.326 nan 8.270 nan 0.000 0.436 276 L N -0.986 120.195 121.223 -0.070 0.000 2.056 276 L HA -0.153 4.189 4.340 0.003 0.000 0.207 276 L C 2.190 179.090 176.870 0.049 0.000 1.078 276 L CA 1.546 56.425 54.840 0.063 0.000 0.749 276 L CB -0.669 41.489 42.059 0.165 0.000 0.901 276 L HN 0.239 nan 8.230 nan 0.000 0.433 277 Y N 0.648 120.956 120.300 0.013 0.000 2.070 277 Y HA -0.303 4.248 4.550 0.002 0.000 0.280 277 Y C 2.799 178.725 175.900 0.044 0.000 1.148 277 Y CA 1.643 59.813 58.100 0.116 0.000 1.125 277 Y CB -0.127 38.394 38.460 0.102 0.000 0.975 277 Y HN 0.123 nan 8.280 nan 0.000 0.492 278 Q N 0.334 120.075 119.800 -0.099 0.000 2.124 278 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 278 Q C 2.033 177.880 176.000 -0.256 0.000 0.977 278 Q CA 1.600 57.245 55.803 -0.263 0.000 0.850 278 Q CB -0.269 28.394 28.738 -0.124 0.000 0.901 278 Q HN 0.647 nan 8.270 nan 0.000 0.429 279 E N 0.423 120.506 120.200 -0.195 0.000 2.107 279 E HA -0.056 4.296 4.350 0.003 0.000 0.191 279 E C 1.882 178.472 176.600 -0.016 0.000 0.982 279 E CA 0.882 57.238 56.400 -0.072 0.000 0.809 279 E CB -0.042 29.613 29.700 -0.076 0.000 0.756 279 E HN 0.287 nan 8.360 nan 0.000 0.459 280 A N 1.785 124.540 122.820 -0.110 0.000 1.855 280 A HA -0.177 4.145 4.320 0.003 0.000 0.215 280 A C 2.228 179.769 177.584 -0.072 0.000 1.191 280 A CA 1.600 53.541 52.037 -0.161 0.000 0.613 280 A CB -0.528 18.213 19.000 -0.431 0.000 0.829 280 A HN 0.144 nan 8.150 nan 0.000 0.442 281 R N 0.035 120.418 120.500 -0.196 0.000 2.127 281 R HA -0.181 4.160 4.340 0.003 0.000 0.238 281 R C 2.155 178.280 176.300 -0.292 0.000 1.134 281 R CA 2.001 57.805 56.100 -0.494 0.000 0.975 281 R CB -0.252 29.223 30.300 -1.375 0.000 0.865 281 R HN 0.543 nan 8.270 nan 0.000 0.447 282 K N 0.351 120.645 120.400 -0.178 0.000 2.103 282 K HA -0.062 4.260 4.320 0.003 0.000 0.204 282 K C 1.999 178.728 176.600 0.216 0.000 1.052 282 K CA 1.233 57.510 56.287 -0.016 0.000 0.945 282 K CB -0.006 32.475 32.500 -0.032 0.000 0.722 282 K HN 0.217 nan 8.250 nan 0.000 0.443 283 I N 0.534 121.218 120.570 0.190 0.000 2.286 283 I HA -0.233 3.939 4.170 0.003 0.000 0.245 283 I C 2.126 178.256 176.117 0.022 0.000 1.104 283 I CA 0.656 62.034 61.300 0.130 0.000 1.397 283 I CB -0.087 37.868 38.000 -0.075 0.000 1.072 283 I HN -0.038 nan 8.210 nan 0.000 0.417 284 V N 1.185 121.125 119.914 0.043 0.000 2.287 284 V HA -0.254 3.868 4.120 0.003 0.000 0.248 284 V C 2.634 178.768 176.094 0.068 0.000 1.053 284 V CA 2.269 64.614 62.300 0.075 0.000 1.027 284 V CB -1.511 30.448 31.823 0.228 0.000 0.646 284 V HN 0.585 nan 8.190 nan 0.000 0.447 285 G N -0.260 108.589 108.800 0.082 0.000 2.491 285 G HA2 -0.298 3.664 3.960 0.003 0.000 0.218 285 G HA3 -0.298 3.664 3.960 0.003 0.000 0.218 285 G C 1.778 176.688 174.900 0.015 0.000 1.180 285 G CA 1.267 46.410 45.100 0.070 0.000 0.774 285 G HN 0.640 nan 8.290 nan 0.000 0.562 286 A N 0.304 123.122 122.820 -0.002 0.000 1.940 286 A HA 0.012 4.334 4.320 0.003 0.000 0.219 286 A C 2.486 179.861 177.584 -0.349 0.000 1.176 286 A CA 1.904 53.815 52.037 -0.211 0.000 0.631 286 A CB -0.360 18.491 19.000 -0.247 0.000 0.814 286 A HN 0.413 nan 8.150 nan 0.000 0.446 287 M N -0.794 118.680 119.600 -0.210 0.000 2.086 287 M HA -0.153 4.329 4.480 0.003 0.000 0.261 287 M C 2.104 178.340 176.300 -0.107 0.000 1.067 287 M CA 1.586 56.774 55.300 -0.187 0.000 1.116 287 M CB -0.460 32.069 32.600 -0.118 0.000 1.348 287 M HN 0.267 nan 8.290 nan 0.000 0.407 288 V N 0.263 120.159 119.914 -0.031 0.000 2.343 288 V HA -0.287 3.834 4.120 0.003 0.000 0.247 288 V C 2.209 178.363 176.094 0.101 0.000 1.051 288 V CA 1.803 64.130 62.300 0.045 0.000 1.036 288 V CB -0.885 30.990 31.823 0.085 0.000 0.654 288 V HN 0.533 nan 8.190 nan 0.000 0.451 289 Q N -0.490 119.341 119.800 0.051 0.000 2.046 289 Q HA -0.136 4.206 4.340 0.003 0.000 0.200 289 Q C 2.312 178.402 176.000 0.150 0.000 0.975 289 Q CA 1.776 57.661 55.803 0.136 0.000 0.836 289 Q CB -0.222 28.377 28.738 -0.231 0.000 0.896 289 Q HN 0.574 nan 8.270 nan 0.000 0.428 290 I N 0.577 121.038 120.570 -0.181 0.000 2.142 290 I HA -0.295 3.877 4.170 0.003 0.000 0.240 290 I C 2.265 178.436 176.117 0.089 0.000 1.078 290 I CA 1.193 62.404 61.300 -0.148 0.000 1.343 290 I CB -0.292 37.419 38.000 -0.481 0.000 1.046 290 I HN 0.200 nan 8.210 nan 0.000 0.405 291 I N 0.286 120.900 120.570 0.074 0.000 2.208 291 I HA -0.293 3.878 4.170 0.003 0.000 0.245 291 I C 2.570 178.870 176.117 0.305 0.000 1.097 291 I CA 1.597 63.008 61.300 0.184 0.000 1.363 291 I CB -0.629 37.462 38.000 0.152 0.000 1.051 291 I HN 0.267 nan 8.210 nan 0.000 0.413 292 T N -0.217 114.492 114.554 0.258 0.000 2.674 292 T HA -0.204 4.147 4.350 0.003 0.000 0.265 292 T C 1.733 176.556 174.700 0.206 0.000 1.039 292 T CA 1.711 63.931 62.100 0.199 0.000 1.150 292 T CB -0.400 68.585 68.868 0.195 0.000 0.864 292 T HN 0.301 nan 8.240 nan 0.000 0.427 293 Y N 0.341 120.788 120.300 0.245 0.000 2.420 293 Y HA 0.190 4.742 4.550 0.003 0.000 0.292 293 Y C 2.713 178.747 175.900 0.223 0.000 1.119 293 Y CA 0.417 58.667 58.100 0.250 0.000 1.229 293 Y CB 0.075 38.784 38.460 0.416 0.000 1.026 293 Y HN -0.018 nan 8.280 nan 0.000 0.554 294 R N 0.154 120.875 120.500 0.368 0.000 2.080 294 R HA -0.086 4.256 4.340 0.003 0.000 0.222 294 R C 0.867 177.304 176.300 0.227 0.000 1.107 294 R CA 1.686 57.949 56.100 0.272 0.000 0.980 294 R CB 0.130 30.564 30.300 0.224 0.000 0.879 294 R HN 0.256 nan 8.270 nan 0.000 0.439 295 D N -1.073 119.498 120.400 0.284 0.000 2.490 295 D HA -0.080 4.562 4.640 0.003 0.000 0.244 295 D C 1.468 178.009 176.300 0.402 0.000 0.979 295 D CA 0.585 54.802 54.000 0.362 0.000 0.924 295 D CB -0.491 40.569 40.800 0.433 0.000 1.075 295 D HN 0.127 nan 8.370 nan 0.000 0.488 296 Y N 2.242 122.623 120.300 0.134 0.000 2.109 296 Y HA -0.057 4.495 4.550 0.003 0.000 0.281 296 Y C 2.327 178.083 175.900 -0.240 0.000 1.113 296 Y CA 1.329 59.203 58.100 -0.377 0.000 1.098 296 Y CB -0.590 37.525 38.460 -0.575 0.000 0.996 296 Y HN -0.205 nan 8.280 nan 0.000 0.485 297 L N 0.260 121.373 121.223 -0.184 0.000 2.051 297 L HA -0.225 4.117 4.340 0.003 0.000 0.214 297 L C -0.534 176.195 176.870 -0.236 0.000 1.076 297 L CA 1.803 56.444 54.840 -0.331 0.000 0.758 297 L CB -1.850 39.986 42.059 -0.372 0.000 0.890 297 L HN 0.276 nan 8.230 nan 0.000 0.433 298 P HA -0.153 nan 4.420 nan 0.000 0.220 298 P C 1.476 178.721 177.300 -0.092 0.000 1.148 298 P CA 1.110 64.180 63.100 -0.050 0.000 0.803 298 P CB 0.110 31.823 31.700 0.022 0.000 0.782 299 L N -2.145 118.985 121.223 -0.154 0.000 2.509 299 L HA -0.005 4.337 4.340 0.003 0.000 0.222 299 L C 2.108 178.828 176.870 -0.249 0.000 1.123 299 L CA 0.963 55.709 54.840 -0.156 0.000 0.856 299 L CB -0.924 41.073 42.059 -0.104 0.000 0.985 299 L HN -0.155 nan 8.230 nan 0.000 0.456 300 V N -1.014 118.670 119.914 -0.384 0.000 2.331 300 V HA -0.158 3.964 4.120 0.003 0.000 0.242 300 V C 2.144 178.083 176.094 -0.259 0.000 1.034 300 V CA 1.364 63.426 62.300 -0.398 0.000 1.027 300 V CB -0.252 31.256 31.823 -0.525 0.000 0.667 300 V HN 0.267 nan 8.190 nan 0.000 0.457 301 L N -0.205 120.904 121.223 -0.189 0.000 2.209 301 L HA 0.351 4.693 4.340 0.003 0.000 0.207 301 L C 1.214 178.053 176.870 -0.051 0.000 1.094 301 L CA 0.898 55.684 54.840 -0.090 0.000 0.790 301 L CB -0.693 41.352 42.059 -0.024 0.000 0.932 301 L HN 0.586 nan 8.230 nan 0.000 0.447 302 G N -0.515 108.251 108.800 -0.057 0.000 2.758 302 G HA2 -0.175 3.787 3.960 0.003 0.000 0.686 302 G HA3 -0.175 3.787 3.960 0.003 0.000 0.686 302 G C -2.297 172.598 174.900 -0.009 0.000 1.389 302 G CA -0.514 44.569 45.100 -0.029 0.000 0.845 302 G HN -0.039 nan 8.290 nan 0.000 0.572 303 P HA -0.084 nan 4.420 nan 0.000 0.215 303 P C 2.121 179.421 177.300 -0.001 0.000 1.157 303 P CA 2.630 65.732 63.100 0.003 0.000 0.874 303 P CB -0.016 31.685 31.700 0.003 0.000 0.790 304 T N -0.741 113.809 114.554 -0.007 0.000 2.777 304 T HA -0.100 4.252 4.350 0.003 0.000 0.266 304 T C 1.904 176.583 174.700 -0.035 0.000 1.040 304 T CA 1.624 63.711 62.100 -0.023 0.000 1.141 304 T CB -0.946 67.909 68.868 -0.022 0.000 0.868 304 T HN 0.047 nan 8.240 nan 0.000 0.444 305 A N 1.146 123.972 122.820 0.011 0.000 1.969 305 A HA 0.002 4.324 4.320 0.003 0.000 0.218 305 A C 2.224 179.868 177.584 0.100 0.000 1.169 305 A CA 1.635 53.721 52.037 0.082 0.000 0.635 305 A CB -0.627 18.484 19.000 0.185 0.000 0.810 305 A HN 0.430 nan 8.150 nan 0.000 0.445 306 M N 0.118 119.755 119.600 0.061 0.000 2.065 306 M HA -0.152 4.330 4.480 0.003 0.000 0.259 306 M C 2.065 178.394 176.300 0.049 0.000 1.069 306 M CA 1.885 57.225 55.300 0.066 0.000 1.110 306 M CB -0.419 32.206 32.600 0.042 0.000 1.328 306 M HN 0.363 nan 8.290 nan 0.000 0.405 307 R N -0.382 120.121 120.500 0.005 0.000 2.096 307 R HA -0.164 4.178 4.340 0.003 0.000 0.235 307 R C 2.437 178.698 176.300 -0.065 0.000 1.127 307 R CA 1.752 57.844 56.100 -0.014 0.000 0.968 307 R CB -0.465 29.820 30.300 -0.025 0.000 0.861 307 R HN 0.482 nan 8.270 nan 0.000 0.440 308 K N -0.212 120.089 120.400 -0.165 0.000 2.031 308 K HA -0.138 4.184 4.320 0.003 0.000 0.205 308 K C 1.265 177.657 176.600 -0.346 0.000 1.049 308 K CA 1.358 57.435 56.287 -0.349 0.000 0.939 308 K CB 0.080 32.198 32.500 -0.637 0.000 0.717 308 K HN 0.123 nan 8.250 nan 0.000 0.438 309 Y N -0.109 120.207 120.300 0.026 0.000 2.509 309 Y HA 0.229 4.781 4.550 0.003 0.000 0.270 309 Y C 0.575 176.512 175.900 0.062 0.000 1.103 309 Y CA 0.218 58.343 58.100 0.041 0.000 1.278 309 Y CB 0.621 39.111 38.460 0.050 0.000 1.087 309 Y HN -0.086 nan 8.280 nan 0.000 0.542 310 L N 2.632 123.966 121.223 0.184 0.000 2.732 310 L HA 0.327 4.668 4.340 0.003 0.000 0.246 310 L C -2.376 174.565 176.870 0.118 0.000 1.407 310 L CA -1.701 53.241 54.840 0.170 0.000 0.861 310 L CB 0.644 42.825 42.059 0.203 0.000 1.161 310 L HN -0.127 nan 8.230 nan 0.000 0.510 311 P HA 0.001 nan 4.420 nan 0.000 0.271 311 P C 0.032 177.377 177.300 0.075 0.000 1.238 311 P CA -0.083 63.047 63.100 0.050 0.000 0.794 311 P CB 0.332 32.041 31.700 0.015 0.000 0.959 312 T N 0.978 115.572 114.554 0.066 0.000 2.905 312 T HA -0.100 4.252 4.350 0.003 0.000 0.299 312 T C 0.229 174.983 174.700 0.089 0.000 1.024 312 T CA 0.514 62.669 62.100 0.092 0.000 1.151 312 T CB -0.611 68.295 68.868 0.064 0.000 0.987 312 T HN 0.229 nan 8.240 nan 0.000 0.535 313 Y N 3.505 123.803 120.300 -0.003 0.000 2.712 313 Y HA 0.040 4.591 4.550 0.003 0.000 0.333 313 Y C 1.261 177.138 175.900 -0.038 0.000 1.225 313 Y CA 0.106 58.175 58.100 -0.053 0.000 1.499 313 Y CB 0.401 38.825 38.460 -0.060 0.000 1.288 313 Y HN 0.622 nan 8.280 nan 0.000 0.575 314 R N 2.190 122.293 120.500 -0.662 0.000 2.013 314 R HA 0.337 4.679 4.340 0.003 0.000 0.198 314 R C -0.237 175.583 176.300 -0.799 0.000 1.407 314 R CA 0.725 56.515 56.100 -0.517 0.000 1.140 314 R CB -0.058 30.050 30.300 -0.320 0.000 1.011 314 R HN 0.726 nan 8.270 nan 0.000 0.472 315 S N -1.647 113.504 115.700 -0.915 0.000 2.656 315 S HA 0.121 4.593 4.470 0.003 0.000 0.265 315 S C -1.548 172.907 174.600 -0.242 0.000 1.132 315 S CA -0.992 56.851 58.200 -0.595 0.000 0.819 315 S CB 0.380 63.482 63.200 -0.164 0.000 1.119 315 S HN 0.219 nan 8.310 nan 0.000 0.476 316 Y N 2.936 123.210 120.300 -0.042 0.000 2.721 316 Y HA 0.439 4.990 4.550 0.002 0.000 0.329 316 Y C 0.031 175.901 175.900 -0.050 0.000 1.211 316 Y CA 0.009 58.114 58.100 0.009 0.000 1.512 316 Y CB 0.185 38.658 38.460 0.023 0.000 1.249 316 Y HN 0.798 nan 8.280 nan 0.000 0.549 317 N N 4.929 123.363 118.700 -0.443 0.000 2.479 317 N HA 0.104 4.846 4.740 0.003 0.000 0.261 317 N C -0.246 174.837 175.510 -0.711 0.000 0.979 317 N CA -0.577 52.166 53.050 -0.512 0.000 0.930 317 N CB 0.748 39.094 38.487 -0.235 0.000 1.172 317 N HN 0.745 nan 8.380 nan 0.000 0.499 318 D N 0.975 120.864 120.400 -0.851 0.000 2.363 318 D HA 0.003 4.644 4.640 0.003 0.000 0.226 318 D C 0.262 176.460 176.300 -0.169 0.000 1.020 318 D CA 0.520 54.212 54.000 -0.514 0.000 0.892 318 D CB 0.139 40.735 40.800 -0.340 0.000 0.900 318 D HN 0.208 nan 8.370 nan 0.000 0.531 319 S N -0.553 115.051 115.700 -0.160 0.000 2.556 319 S HA 0.152 4.624 4.470 0.003 0.000 0.216 319 S C 0.376 174.952 174.600 -0.039 0.000 0.970 319 S CA -0.462 57.695 58.200 -0.073 0.000 0.912 319 S CB 0.491 63.648 63.200 -0.072 0.000 0.790 319 S HN 0.127 nan 8.310 nan 0.000 0.504 320 V N 3.363 123.255 119.914 -0.037 0.000 2.368 320 V HA 0.187 4.309 4.120 0.003 0.000 0.266 320 V C -0.028 176.098 176.094 0.053 0.000 1.045 320 V CA -0.917 61.388 62.300 0.009 0.000 0.899 320 V CB 0.934 32.764 31.823 0.013 0.000 1.006 320 V HN 0.197 nan 8.190 nan 0.000 0.470 321 D N 8.707 129.131 120.400 0.041 0.000 2.363 321 D HA 0.102 4.744 4.640 0.003 0.000 0.263 321 D C -1.218 175.095 176.300 0.021 0.000 1.258 321 D CA -1.677 52.349 54.000 0.042 0.000 0.907 321 D CB 1.529 42.347 40.800 0.029 0.000 1.107 321 D HN 0.320 nan 8.370 nan 0.000 0.495 322 P HA 0.063 nan 4.420 nan 0.000 0.257 322 P C 0.086 177.253 177.300 -0.221 0.000 1.281 322 P CA -0.128 62.933 63.100 -0.065 0.000 0.826 322 P CB 0.361 32.096 31.700 0.059 0.000 1.237 323 R N 0.386 120.799 120.500 -0.144 0.000 2.594 323 R HA 0.250 4.592 4.340 0.003 0.000 0.272 323 R C 0.663 176.853 176.300 -0.183 0.000 1.074 323 R CA -0.682 55.322 56.100 -0.161 0.000 1.105 323 R CB 0.476 30.731 30.300 -0.075 0.000 1.008 323 R HN 0.027 nan 8.270 nan 0.000 0.472 324 I N 2.345 122.803 120.570 -0.187 0.000 2.556 324 I HA 0.032 4.204 4.170 0.003 0.000 0.284 324 I C 0.860 176.933 176.117 -0.072 0.000 1.114 324 I CA 0.056 61.244 61.300 -0.185 0.000 1.418 324 I CB 0.475 38.409 38.000 -0.111 0.000 1.394 324 I HN 0.664 nan 8.210 nan 0.000 0.552 325 A N 5.952 128.738 122.820 -0.057 0.000 2.388 325 A HA 0.141 4.463 4.320 0.003 0.000 0.257 325 A C 1.382 179.011 177.584 0.074 0.000 1.095 325 A CA -0.379 51.667 52.037 0.014 0.000 0.791 325 A CB 0.147 19.149 19.000 0.004 0.000 1.029 325 A HN 0.803 nan 8.150 nan 0.000 0.489 326 N N 1.447 120.201 118.700 0.089 0.000 2.094 326 N HA -0.167 4.575 4.740 0.003 0.000 0.191 326 N C 1.666 177.243 175.510 0.112 0.000 1.023 326 N CA 1.877 55.012 53.050 0.141 0.000 0.857 326 N CB -0.217 38.369 38.487 0.164 0.000 1.013 326 N HN 0.498 nan 8.380 nan 0.000 0.426 327 V N 0.599 120.518 119.914 0.007 0.000 2.392 327 V HA -0.211 3.910 4.120 0.003 0.000 0.249 327 V C 2.096 178.099 176.094 -0.152 0.000 1.059 327 V CA 1.640 63.809 62.300 -0.219 0.000 1.051 327 V CB -0.777 30.521 31.823 -0.876 0.000 0.658 327 V HN 0.296 nan 8.190 nan 0.000 0.455 328 F N 1.933 121.780 119.950 -0.173 0.000 2.126 328 F HA -0.228 4.301 4.527 0.004 0.000 0.299 328 F C 2.707 178.503 175.800 -0.007 0.000 1.096 328 F CA 2.450 60.388 58.000 -0.104 0.000 1.255 328 F CB -0.853 38.064 39.000 -0.139 0.000 0.997 328 F HN 0.403 nan 8.300 nan 0.000 0.479 329 T N -2.167 112.409 114.554 0.036 0.000 2.897 329 T HA -0.239 4.113 4.350 0.003 0.000 0.271 329 T C 1.881 176.524 174.700 -0.095 0.000 1.084 329 T CA 1.740 63.834 62.100 -0.010 0.000 1.123 329 T CB -0.653 68.273 68.868 0.096 0.000 0.865 329 T HN 0.505 nan 8.240 nan 0.000 0.496 330 N N 0.333 118.969 118.700 -0.107 0.000 2.545 330 N HA 0.214 4.956 4.740 0.003 0.000 0.190 330 N C 2.225 177.726 175.510 -0.015 0.000 1.043 330 N CA 0.741 53.747 53.050 -0.072 0.000 0.879 330 N CB 0.028 38.485 38.487 -0.049 0.000 1.210 330 N HN 0.475 nan 8.380 nan 0.000 0.437 331 A N 0.655 123.417 122.820 -0.097 0.000 1.898 331 A HA -0.101 4.221 4.320 0.003 0.000 0.216 331 A C 1.714 179.298 177.584 0.001 0.000 1.181 331 A CA 0.796 52.800 52.037 -0.056 0.000 0.620 331 A CB -0.929 17.989 19.000 -0.137 0.000 0.819 331 A HN 0.364 nan 8.150 nan 0.000 0.442 332 F N 0.879 120.589 119.950 -0.400 0.000 2.641 332 F HA -0.008 4.521 4.527 0.004 0.000 0.298 332 F C 1.928 177.661 175.800 -0.112 0.000 1.146 332 F CA 0.578 58.406 58.000 -0.287 0.000 1.464 332 F CB -0.187 38.279 39.000 -0.890 0.000 1.101 332 F HN 0.154 nan 8.300 nan 0.000 0.585 333 R N -0.718 119.667 120.500 -0.192 0.000 2.346 333 R HA -0.154 4.188 4.340 0.003 0.000 0.199 333 R C 1.800 177.940 176.300 -0.266 0.000 1.015 333 R CA 0.714 56.515 56.100 -0.499 0.000 1.058 333 R CB -0.796 29.232 30.300 -0.454 0.000 0.921 333 R HN 0.593 nan 8.270 nan 0.000 0.475 334 Y N -0.894 119.324 120.300 -0.137 0.000 2.241 334 Y HA -0.106 4.446 4.550 0.003 0.000 0.286 334 Y C 2.035 177.873 175.900 -0.102 0.000 1.166 334 Y CA 1.160 59.208 58.100 -0.087 0.000 1.203 334 Y CB -0.850 37.495 38.460 -0.192 0.000 0.977 334 Y HN -0.060 nan 8.280 nan 0.000 0.529 335 G N -0.092 107.883 108.800 -1.375 0.000 2.462 335 G HA2 -0.295 3.667 3.960 0.003 0.000 0.220 335 G HA3 -0.295 3.667 3.960 0.003 0.000 0.220 335 G C 1.121 175.802 174.900 -0.365 0.000 1.121 335 G CA 1.104 45.532 45.100 -1.120 0.000 0.758 335 G HN 0.745 nan 8.290 nan 0.000 0.559 336 H N 0.099 119.055 119.070 -0.189 0.000 2.489 336 H HA -0.078 4.480 4.556 0.003 0.000 0.295 336 H C 2.804 178.151 175.328 0.033 0.000 1.082 336 H CA 1.185 57.204 56.048 -0.049 0.000 1.295 336 H CB 0.180 29.925 29.762 -0.028 0.000 1.380 336 H HN 0.525 nan 8.280 nan 0.000 0.548 337 T N -1.153 113.493 114.554 0.153 0.000 3.055 337 T HA 0.001 4.353 4.350 0.003 0.000 0.265 337 T C 1.609 176.341 174.700 0.053 0.000 1.111 337 T CA 0.370 62.541 62.100 0.118 0.000 1.118 337 T CB -0.136 68.781 68.868 0.082 0.000 0.909 337 T HN 0.260 nan 8.240 nan 0.000 0.501 338 L N 0.117 121.342 121.223 0.003 0.000 2.567 338 L HA 0.450 4.792 4.340 0.003 0.000 0.225 338 L C 0.683 177.579 176.870 0.042 0.000 1.119 338 L CA -0.196 54.651 54.840 0.012 0.000 0.871 338 L CB -0.292 41.748 42.059 -0.031 0.000 1.036 338 L HN 0.215 nan 8.230 nan 0.000 0.459 339 I N 1.022 121.624 120.570 0.053 0.000 2.598 339 I HA -0.010 4.162 4.170 0.003 0.000 0.284 339 I C 0.483 176.652 176.117 0.086 0.000 1.140 339 I CA 0.205 61.550 61.300 0.073 0.000 1.420 339 I CB 0.337 38.377 38.000 0.067 0.000 1.387 339 I HN 0.192 nan 8.210 nan 0.000 0.553 340 Q N 8.519 128.396 119.800 0.129 0.000 2.259 340 Q HA 0.223 4.565 4.340 0.003 0.000 0.246 340 Q C -1.518 174.532 176.000 0.083 0.000 0.920 340 Q CA -1.615 54.297 55.803 0.182 0.000 0.895 340 Q CB 1.315 30.284 28.738 0.384 0.000 1.220 340 Q HN 0.424 nan 8.270 nan 0.000 0.439 341 P HA -0.038 nan 4.420 nan 0.000 0.239 341 P C -0.462 176.366 177.300 -0.787 0.000 1.184 341 P CA 0.969 63.845 63.100 -0.375 0.000 0.760 341 P CB 0.252 31.691 31.700 -0.436 0.000 0.884 342 F N -0.826 119.050 119.950 -0.124 0.000 2.588 342 F HA 0.478 5.006 4.527 0.003 0.000 0.314 342 F C 0.614 176.252 175.800 -0.270 0.000 1.069 342 F CA -1.483 56.282 58.000 -0.392 0.000 0.931 342 F CB 1.524 39.954 39.000 -0.949 0.000 1.260 342 F HN -0.351 nan 8.300 nan 0.000 0.465 343 M N 3.132 122.701 119.600 -0.052 0.000 2.084 343 M HA 0.481 4.963 4.480 0.003 0.000 0.351 343 M C -1.888 174.405 176.300 -0.011 0.000 1.240 343 M CA -0.267 55.056 55.300 0.038 0.000 1.083 343 M CB 0.285 32.868 32.600 -0.029 0.000 1.593 343 M HN 0.457 nan 8.290 nan 0.000 0.463 344 F N 4.655 124.626 119.950 0.035 0.000 2.405 344 F HA 0.516 5.045 4.527 0.003 0.000 0.355 344 F C 0.033 175.808 175.800 -0.041 0.000 1.121 344 F CA -0.450 57.549 58.000 -0.001 0.000 1.112 344 F CB 1.022 40.033 39.000 0.019 0.000 1.126 344 F HN 0.488 nan 8.300 nan 0.000 0.481 345 R N 4.214 124.766 120.500 0.087 0.000 2.480 345 R HA 0.716 5.058 4.340 0.003 0.000 0.306 345 R C -1.380 174.889 176.300 -0.051 0.000 0.958 345 R CA -0.792 55.303 56.100 -0.008 0.000 0.861 345 R CB 1.934 32.201 30.300 -0.055 0.000 1.171 345 R HN 0.601 nan 8.270 nan 0.000 0.445 346 L N 2.643 123.792 121.223 -0.124 0.000 2.346 346 L HA 0.392 4.733 4.340 0.003 0.000 0.274 346 L C 0.027 176.730 176.870 -0.278 0.000 1.007 346 L CA -1.111 53.606 54.840 -0.206 0.000 0.818 346 L CB 1.731 43.612 42.059 -0.296 0.000 1.284 346 L HN 0.666 nan 8.230 nan 0.000 0.424 347 D N 0.715 120.977 120.400 -0.230 0.000 2.398 347 D HA -0.011 4.631 4.640 0.003 0.000 0.264 347 D C 0.810 176.939 176.300 -0.285 0.000 1.263 347 D CA -0.389 53.487 54.000 -0.207 0.000 1.037 347 D CB 0.191 40.916 40.800 -0.125 0.000 1.101 347 D HN 0.562 nan 8.370 nan 0.000 0.551 348 N N -0.448 118.143 118.700 -0.182 0.000 2.272 348 N HA -0.252 4.490 4.740 0.003 0.000 0.185 348 N C 1.227 176.684 175.510 -0.087 0.000 1.014 348 N CA 1.344 54.309 53.050 -0.143 0.000 0.870 348 N CB -0.666 37.783 38.487 -0.063 0.000 0.975 348 N HN 0.632 nan 8.380 nan 0.000 0.433 349 R N -1.759 118.695 120.500 -0.078 0.000 2.426 349 R HA 0.133 4.475 4.340 0.003 0.000 0.263 349 R C -0.512 175.710 176.300 -0.130 0.000 0.961 349 R CA -0.569 55.522 56.100 -0.016 0.000 1.086 349 R CB -0.805 29.518 30.300 0.039 0.000 1.186 349 R HN 0.001 nan 8.270 nan 0.000 0.537 350 Y N 0.571 120.582 120.300 -0.481 0.000 3.689 350 Y HA -0.255 4.297 4.550 0.003 0.000 0.221 350 Y C -0.321 175.383 175.900 -0.326 0.000 1.247 350 Y CA 0.739 58.475 58.100 -0.606 0.000 1.671 350 Y CB -1.519 36.074 38.460 -1.445 0.000 1.521 350 Y HN 0.396 nan 8.280 nan 0.000 0.632 351 Q N -0.428 119.306 119.800 -0.110 0.000 2.297 351 Q HA 0.497 4.839 4.340 0.003 0.000 0.269 351 Q C -2.297 173.668 176.000 -0.060 0.000 1.051 351 Q CA -2.399 53.375 55.803 -0.048 0.000 0.869 351 Q CB 0.911 29.635 28.738 -0.023 0.000 1.346 351 Q HN -0.081 nan 8.270 nan 0.000 0.457 352 P HA -0.022 nan 4.420 nan 0.000 0.260 352 P C -0.320 176.950 177.300 -0.051 0.000 1.185 352 P CA 0.549 63.627 63.100 -0.036 0.000 0.763 352 P CB 0.209 31.892 31.700 -0.028 0.000 0.776 353 M N 4.377 123.939 119.600 -0.063 0.000 2.557 353 M HA 0.060 4.542 4.480 0.003 0.000 0.328 353 M C 0.092 176.358 176.300 -0.056 0.000 1.423 353 M CA -0.076 55.184 55.300 -0.066 0.000 1.418 353 M CB -0.101 32.451 32.600 -0.081 0.000 1.381 353 M HN 0.266 nan 8.290 nan 0.000 0.467 354 E N 5.302 125.475 120.200 -0.046 0.000 2.408 354 E HA 0.129 4.481 4.350 0.003 0.000 0.259 354 E C -1.511 175.070 176.600 -0.031 0.000 1.110 354 E CA -1.192 55.185 56.400 -0.038 0.000 0.929 354 E CB 0.150 29.832 29.700 -0.030 0.000 0.971 354 E HN 0.542 nan 8.360 nan 0.000 0.438 355 P HA 0.039 nan 4.420 nan 0.000 0.245 355 P C -0.435 176.843 177.300 -0.035 0.000 1.206 355 P CA 0.486 63.572 63.100 -0.023 0.000 0.781 355 P CB 0.603 32.298 31.700 -0.008 0.000 0.994 356 N N 1.186 119.860 118.700 -0.044 0.000 2.716 356 N HA 0.154 4.896 4.740 0.003 0.000 0.253 356 N C -2.057 173.398 175.510 -0.090 0.000 1.170 356 N CA -1.102 51.911 53.050 -0.062 0.000 0.807 356 N CB 1.839 40.303 38.487 -0.039 0.000 1.183 356 N HN 0.169 nan 8.380 nan 0.000 0.524 357 P HA 0.015 nan 4.420 nan 0.000 0.224 357 P C -0.084 177.098 177.300 -0.197 0.000 1.157 357 P CA 0.593 63.624 63.100 -0.115 0.000 0.799 357 P CB 0.875 32.521 31.700 -0.090 0.000 0.809 358 R N 0.197 120.509 120.500 -0.314 0.000 2.415 358 R HA 0.423 4.765 4.340 0.003 0.000 0.292 358 R C -1.038 175.076 176.300 -0.310 0.000 1.295 358 R CA -0.439 55.312 56.100 -0.581 0.000 1.137 358 R CB 1.621 31.290 30.300 -1.051 0.000 1.135 358 R HN -0.130 nan 8.270 nan 0.000 0.560 359 V N 4.341 124.207 119.914 -0.079 0.000 2.432 359 V HA 0.284 4.406 4.120 0.003 0.000 0.275 359 V C -2.014 174.183 176.094 0.172 0.000 1.043 359 V CA -2.402 59.929 62.300 0.053 0.000 0.925 359 V CB 1.452 33.248 31.823 -0.044 0.000 0.985 359 V HN 0.478 nan 8.190 nan 0.000 0.466 360 P HA 0.006 nan 4.420 nan 0.000 0.262 360 P C 0.622 177.752 177.300 -0.282 0.000 1.182 360 P CA -0.022 62.975 63.100 -0.171 0.000 0.761 360 P CB 0.571 32.221 31.700 -0.083 0.000 0.795 361 L N 4.065 125.029 121.223 -0.431 0.000 2.131 361 L HA -0.169 4.173 4.340 0.003 0.000 0.210 361 L C 2.074 178.318 176.870 -1.044 0.000 1.092 361 L CA 2.021 56.469 54.840 -0.652 0.000 0.759 361 L CB -1.263 40.489 42.059 -0.512 0.000 0.903 361 L HN 0.376 nan 8.230 nan 0.000 0.435 362 S N -1.517 113.882 115.700 -0.502 0.000 2.537 362 S HA -0.138 4.334 4.470 0.003 0.000 0.240 362 S C 1.735 176.274 174.600 -0.102 0.000 0.981 362 S CA 0.663 58.758 58.200 -0.175 0.000 0.948 362 S CB -0.361 62.852 63.200 0.022 0.000 0.759 362 S HN 0.461 nan 8.310 nan 0.000 0.531 363 R N 0.231 120.618 120.500 -0.189 0.000 2.629 363 R HA 0.311 4.653 4.340 0.003 0.000 0.386 363 R C 0.991 177.254 176.300 -0.063 0.000 1.071 363 R CA 0.416 56.494 56.100 -0.036 0.000 1.104 363 R CB 1.194 31.507 30.300 0.023 0.000 1.370 363 R HN 0.459 nan 8.270 nan 0.000 0.574 364 V N -3.646 116.116 119.914 -0.253 0.000 3.539 364 V HA 0.388 4.510 4.120 0.003 0.000 0.262 364 V C 0.472 176.520 176.094 -0.077 0.000 1.381 364 V CA -0.102 62.086 62.300 -0.187 0.000 1.060 364 V CB -0.128 31.547 31.823 -0.246 0.000 0.842 364 V HN -0.051 nan 8.190 nan 0.000 0.445 365 F N 2.346 122.310 119.950 0.023 0.000 2.593 365 F HA 0.347 4.876 4.527 0.003 0.000 0.393 365 F C 0.972 176.728 175.800 -0.075 0.000 1.037 365 F CA 0.456 58.393 58.000 -0.105 0.000 1.195 365 F CB -0.390 38.673 39.000 0.105 0.000 1.034 365 F HN 0.152 nan 8.300 nan 0.000 0.552 366 F N 0.475 120.517 119.950 0.154 0.000 2.973 366 F HA -0.309 4.219 4.527 0.003 0.000 0.299 366 F C 1.223 177.083 175.800 0.100 0.000 0.737 366 F CA 0.238 58.272 58.000 0.057 0.000 1.151 366 F CB -1.961 37.008 39.000 -0.051 0.000 1.440 366 F HN 0.526 nan 8.300 nan 0.000 0.367 367 A N 0.563 123.503 122.820 0.201 0.000 3.077 367 A HA 0.455 4.777 4.320 0.003 0.000 0.255 367 A C 1.581 179.190 177.584 0.041 0.000 1.728 367 A CA 0.410 52.562 52.037 0.193 0.000 1.383 367 A CB -0.611 18.433 19.000 0.073 0.000 1.097 367 A HN 0.535 nan 8.150 nan 0.000 0.634 368 S N 1.012 116.808 115.700 0.159 0.000 2.400 368 S HA -0.227 4.244 4.470 0.003 0.000 0.232 368 S C 1.770 176.434 174.600 0.106 0.000 1.025 368 S CA 1.204 59.508 58.200 0.173 0.000 0.993 368 S CB -0.821 62.376 63.200 -0.004 0.000 0.808 368 S HN 1.031 nan 8.310 nan 0.000 0.478 369 W N 2.620 123.911 121.300 -0.016 0.000 2.341 369 W HA -0.054 4.608 4.660 0.003 0.000 0.283 369 W C 1.605 178.115 176.519 -0.015 0.000 1.215 369 W CA 0.885 58.198 57.345 -0.054 0.000 1.211 369 W CB -0.830 28.587 29.460 -0.072 0.000 1.131 369 W HN 0.312 nan 8.180 nan 0.000 0.552 370 R N 0.659 120.610 120.500 -0.915 0.000 2.148 370 R HA -0.040 4.302 4.340 0.003 0.000 0.223 370 R C 2.385 178.460 176.300 -0.375 0.000 1.088 370 R CA 1.410 56.949 56.100 -0.934 0.000 0.985 370 R CB -0.393 29.335 30.300 -0.952 0.000 0.880 370 R HN 0.104 nan 8.270 nan 0.000 0.451 371 V N 0.222 120.035 119.914 -0.168 0.000 2.323 371 V HA -0.168 3.954 4.120 0.003 0.000 0.244 371 V C 2.236 178.313 176.094 -0.028 0.000 1.041 371 V CA 1.380 63.645 62.300 -0.058 0.000 1.025 371 V CB -0.156 31.692 31.823 0.043 0.000 0.656 371 V HN 0.082 nan 8.190 nan 0.000 0.451 372 V N -0.341 119.582 119.914 0.015 0.000 2.358 372 V HA -0.163 3.958 4.120 0.003 0.000 0.246 372 V C 2.038 178.084 176.094 -0.081 0.000 1.047 372 V CA 1.896 64.155 62.300 -0.068 0.000 1.035 372 V CB -0.354 31.336 31.823 -0.221 0.000 0.658 372 V HN 0.434 nan 8.190 nan 0.000 0.452 373 L N -1.108 120.090 121.223 -0.042 0.000 2.556 373 L HA 0.223 4.565 4.340 0.003 0.000 0.226 373 L C 1.236 178.109 176.870 0.004 0.000 1.089 373 L CA 0.437 55.297 54.840 0.034 0.000 0.864 373 L CB 0.157 42.327 42.059 0.186 0.000 1.067 373 L HN 0.276 nan 8.230 nan 0.000 0.477 374 E N 0.210 120.356 120.200 -0.090 0.000 2.815 374 E HA 0.284 4.636 4.350 0.003 0.000 0.211 374 E C 0.766 177.312 176.600 -0.090 0.000 1.004 374 E CA 0.304 56.642 56.400 -0.105 0.000 1.173 374 E CB 0.783 30.352 29.700 -0.217 0.000 1.163 374 E HN 0.365 nan 8.360 nan 0.000 0.449 375 G N 0.285 109.051 108.800 -0.056 0.000 2.211 375 G HA2 -0.183 3.778 3.960 0.003 0.000 0.201 375 G HA3 -0.183 3.778 3.960 0.003 0.000 0.201 375 G C 0.691 175.559 174.900 -0.053 0.000 0.997 375 G CA -0.323 44.746 45.100 -0.052 0.000 0.652 375 G HN 0.794 nan 8.290 nan 0.000 0.500 376 G N -0.006 108.760 108.800 -0.056 0.000 2.542 376 G HA2 -0.030 3.932 3.960 0.003 0.000 0.235 376 G HA3 -0.030 3.932 3.960 0.003 0.000 0.235 376 G C 1.019 175.875 174.900 -0.073 0.000 1.286 376 G CA 1.067 46.135 45.100 -0.055 0.000 0.904 376 G HN 1.759 nan 8.290 nan 0.000 0.577 377 I N -2.397 118.130 120.570 -0.072 0.000 3.783 377 I HA 0.338 4.509 4.170 0.003 0.000 0.310 377 I C 1.501 177.575 176.117 -0.070 0.000 1.274 377 I CA 1.304 62.559 61.300 -0.075 0.000 1.294 377 I CB 0.036 37.988 38.000 -0.079 0.000 1.051 377 I HN 0.250 nan 8.210 nan 0.000 0.435 378 D N 2.868 123.224 120.400 -0.074 0.000 2.097 378 D HA -0.060 4.582 4.640 0.003 0.000 0.195 378 D C -0.364 175.862 176.300 -0.123 0.000 0.989 378 D CA 1.548 55.494 54.000 -0.090 0.000 0.827 378 D CB -1.553 39.194 40.800 -0.088 0.000 0.966 378 D HN 0.311 nan 8.370 nan 0.000 0.456 379 P HA -0.070 nan 4.420 nan 0.000 0.216 379 P C 1.525 178.763 177.300 -0.104 0.000 1.150 379 P CA 0.872 63.891 63.100 -0.136 0.000 0.837 379 P CB 0.076 31.710 31.700 -0.111 0.000 0.786 380 I N -1.522 119.003 120.570 -0.075 0.000 2.163 380 I HA -0.214 3.958 4.170 0.003 0.000 0.240 380 I C 2.315 178.420 176.117 -0.020 0.000 1.081 380 I CA 1.338 62.615 61.300 -0.037 0.000 1.353 380 I CB -0.806 37.170 38.000 -0.039 0.000 1.054 380 I HN -0.122 nan 8.210 nan 0.000 0.407 381 L N 0.299 121.502 121.223 -0.033 0.000 2.042 381 L HA -0.220 4.122 4.340 0.003 0.000 0.210 381 L C 2.819 179.691 176.870 0.004 0.000 1.076 381 L CA 1.509 56.344 54.840 -0.008 0.000 0.749 381 L CB -0.629 41.421 42.059 -0.016 0.000 0.893 381 L HN 0.189 nan 8.230 nan 0.000 0.432 382 R N -0.198 120.251 120.500 -0.085 0.000 2.096 382 R HA -0.127 4.215 4.340 0.003 0.000 0.235 382 R C 2.373 178.651 176.300 -0.036 0.000 1.127 382 R CA 1.228 57.227 56.100 -0.170 0.000 0.968 382 R CB -0.688 29.221 30.300 -0.651 0.000 0.861 382 R HN 0.466 nan 8.270 nan 0.000 0.440 383 G N 1.168 109.949 108.800 -0.032 0.000 2.418 383 G HA2 -0.230 3.731 3.960 0.003 0.000 0.217 383 G HA3 -0.230 3.731 3.960 0.003 0.000 0.217 383 G C 1.429 176.364 174.900 0.059 0.000 1.158 383 G CA 0.473 45.599 45.100 0.043 0.000 0.771 383 G HN 0.147 nan 8.290 nan 0.000 0.545 384 L N -0.367 120.900 121.223 0.074 0.000 2.131 384 L HA -0.020 4.322 4.340 0.003 0.000 0.210 384 L C 3.047 179.981 176.870 0.107 0.000 1.092 384 L CA 0.904 55.793 54.840 0.082 0.000 0.759 384 L CB -0.301 41.809 42.059 0.084 0.000 0.903 384 L HN 0.245 nan 8.230 nan 0.000 0.435 385 M N -0.881 118.821 119.600 0.169 0.000 2.193 385 M HA -0.041 4.441 4.480 0.003 0.000 0.265 385 M C 1.742 178.272 176.300 0.382 0.000 1.071 385 M CA 1.491 56.949 55.300 0.263 0.000 1.140 385 M CB -0.127 32.722 32.600 0.415 0.000 1.369 385 M HN 0.234 nan 8.290 nan 0.000 0.423 386 A N -0.239 122.804 122.820 0.371 0.000 2.545 386 A HA 0.288 4.610 4.320 0.003 0.000 0.277 386 A C 0.022 177.666 177.584 0.101 0.000 1.301 386 A CA -0.110 52.123 52.037 0.327 0.000 0.935 386 A CB -0.113 19.048 19.000 0.268 0.000 1.093 386 A HN 0.240 nan 8.150 nan 0.000 0.519 387 T N 1.935 116.487 114.554 -0.003 0.000 2.848 387 T HA 0.517 4.869 4.350 0.003 0.000 0.285 387 T C -3.018 171.599 174.700 -0.138 0.000 0.995 387 T CA -1.044 60.931 62.100 -0.208 0.000 0.970 387 T CB 1.905 70.420 68.868 -0.588 0.000 0.976 387 T HN 0.016 nan 8.240 nan 0.000 0.441 388 P HA 0.385 nan 4.420 nan 0.000 0.269 388 P C -0.576 176.695 177.300 -0.048 0.000 1.209 388 P CA -0.400 62.673 63.100 -0.045 0.000 0.776 388 P CB 0.367 32.054 31.700 -0.022 0.000 0.876 389 A N 2.622 125.448 122.820 0.010 0.000 2.327 389 A HA 0.214 4.535 4.320 0.003 0.000 0.255 389 A C 0.383 177.991 177.584 0.039 0.000 1.099 389 A CA -0.287 51.770 52.037 0.033 0.000 0.801 389 A CB -0.028 19.006 19.000 0.057 0.000 1.062 389 A HN 0.555 nan 8.150 nan 0.000 0.496 390 K N 0.378 120.811 120.400 0.056 0.000 2.249 390 K HA 0.388 4.709 4.320 0.003 0.000 0.280 390 K C -0.852 175.777 176.600 0.049 0.000 1.033 390 K CA -0.440 55.882 56.287 0.060 0.000 0.946 390 K CB 0.485 33.028 32.500 0.072 0.000 1.005 390 K HN 0.527 nan 8.250 nan 0.000 0.469 391 L N 3.698 124.947 121.223 0.044 0.000 2.350 391 L HA 0.253 4.595 4.340 0.003 0.000 0.275 391 L C -0.453 176.439 176.870 0.036 0.000 1.099 391 L CA -0.194 54.669 54.840 0.038 0.000 0.808 391 L CB 0.999 43.077 42.059 0.031 0.000 1.149 391 L HN 0.697 nan 8.230 nan 0.000 0.442 392 N N 4.312 123.032 118.700 0.033 0.000 2.420 392 N HA 0.247 4.989 4.740 0.003 0.000 0.262 392 N C -1.041 174.475 175.510 0.010 0.000 1.144 392 N CA 0.138 53.202 53.050 0.023 0.000 0.952 392 N CB 0.314 38.814 38.487 0.021 0.000 1.081 392 N HN 0.537 nan 8.380 nan 0.000 0.480 393 R N 2.700 123.206 120.500 0.009 0.000 2.740 393 R HA 0.187 4.529 4.340 0.003 0.000 0.282 393 R C 0.731 177.027 176.300 -0.007 0.000 0.969 393 R CA -0.621 55.480 56.100 0.003 0.000 0.918 393 R CB 1.353 31.660 30.300 0.011 0.000 1.175 393 R HN 0.658 nan 8.270 nan 0.000 0.464 394 Q N 0.717 120.510 119.800 -0.013 0.000 2.368 394 Q HA -0.181 4.161 4.340 0.003 0.000 0.210 394 Q C 0.677 176.670 176.000 -0.011 0.000 0.982 394 Q CA 1.736 57.526 55.803 -0.022 0.000 0.884 394 Q CB 0.032 28.756 28.738 -0.023 0.000 0.933 394 Q HN 0.488 nan 8.270 nan 0.000 0.460 395 N N -1.287 117.413 118.700 0.000 0.000 2.184 395 N HA -0.004 4.738 4.740 0.003 0.000 0.206 395 N C -0.300 175.220 175.510 0.016 0.000 1.151 395 N CA 0.051 53.105 53.050 0.008 0.000 0.878 395 N CB 0.577 39.069 38.487 0.008 0.000 1.014 395 N HN 0.056 nan 8.380 nan 0.000 0.512 396 Q N 0.226 120.037 119.800 0.018 0.000 2.805 396 Q HA 0.404 4.746 4.340 0.003 0.000 0.360 396 Q C 0.257 176.278 176.000 0.035 0.000 0.832 396 Q CA -0.130 55.691 55.803 0.028 0.000 1.020 396 Q CB 0.617 29.372 28.738 0.029 0.000 1.444 396 Q HN 0.204 nan 8.270 nan 0.000 0.391 397 I N 0.312 120.906 120.570 0.040 0.000 2.133 397 I HA -0.055 4.117 4.170 0.003 0.000 0.238 397 I C 0.869 177.050 176.117 0.108 0.000 1.074 397 I CA 0.857 62.188 61.300 0.051 0.000 1.342 397 I CB 0.269 38.293 38.000 0.040 0.000 1.053 397 I HN 0.283 nan 8.210 nan 0.000 0.404 398 A N 0.105 123.000 122.820 0.125 0.000 2.517 398 A HA 0.552 4.873 4.320 0.003 0.000 0.297 398 A C -0.589 177.035 177.584 0.066 0.000 1.050 398 A CA -0.630 51.482 52.037 0.125 0.000 0.694 398 A CB 1.050 20.171 19.000 0.201 0.000 1.277 398 A HN 0.039 nan 8.150 nan 0.000 0.400 399 V N 0.113 120.051 119.914 0.040 0.000 3.051 399 V HA 0.324 4.446 4.120 0.003 0.000 0.306 399 V C 0.652 176.739 176.094 -0.012 0.000 1.083 399 V CA 0.363 62.669 62.300 0.010 0.000 1.104 399 V CB 0.747 32.567 31.823 -0.006 0.000 1.027 399 V HN 0.782 nan 8.190 nan 0.000 0.483 400 D N 0.872 121.259 120.400 -0.022 0.000 2.264 400 D HA -0.067 4.575 4.640 0.003 0.000 0.208 400 D C 1.931 178.210 176.300 -0.036 0.000 0.966 400 D CA 0.958 54.941 54.000 -0.028 0.000 0.864 400 D CB 0.053 40.838 40.800 -0.024 0.000 0.933 400 D HN 0.748 nan 8.370 nan 0.000 0.499 401 E N 0.175 120.342 120.200 -0.054 0.000 2.209 401 E HA -0.143 4.209 4.350 0.003 0.000 0.196 401 E C 2.135 178.770 176.600 0.059 0.000 0.993 401 E CA 0.638 57.014 56.400 -0.040 0.000 0.819 401 E CB 0.014 29.637 29.700 -0.128 0.000 0.745 401 E HN 0.585 nan 8.360 nan 0.000 0.477 402 I N -3.793 116.778 120.570 0.002 0.000 4.187 402 I HA 0.231 4.403 4.170 0.003 0.000 0.326 402 I C 2.191 178.217 176.117 -0.152 0.000 1.302 402 I CA -0.124 61.125 61.300 -0.084 0.000 1.196 402 I CB 0.191 38.105 38.000 -0.143 0.000 1.095 402 I HN -0.189 nan 8.210 nan 0.000 0.411 403 R N 0.996 121.442 120.500 -0.090 0.000 2.189 403 R HA 0.097 4.439 4.340 0.003 0.000 0.203 403 R C 1.599 177.856 176.300 -0.072 0.000 1.012 403 R CA 0.793 56.840 56.100 -0.088 0.000 1.015 403 R CB 0.384 30.658 30.300 -0.043 0.000 0.938 403 R HN 0.356 nan 8.270 nan 0.000 0.472 404 E N -0.468 119.703 120.200 -0.048 0.000 2.332 404 E HA 0.077 4.429 4.350 0.003 0.000 0.202 404 E C 0.890 177.481 176.600 -0.015 0.000 0.877 404 E CA 0.396 56.778 56.400 -0.031 0.000 0.979 404 E CB 0.575 30.264 29.700 -0.019 0.000 0.969 404 E HN 0.156 nan 8.360 nan 0.000 0.495 405 R N 0.889 121.393 120.500 0.007 0.000 2.586 405 R HA 0.228 4.570 4.340 0.003 0.000 0.336 405 R C 0.125 176.502 176.300 0.128 0.000 1.060 405 R CA -0.348 55.789 56.100 0.062 0.000 1.079 405 R CB 0.314 30.652 30.300 0.063 0.000 1.317 405 R HN -0.085 nan 8.270 nan 0.000 0.568 406 L N 1.592 122.803 121.223 -0.021 0.000 2.615 406 L HA -0.011 4.331 4.340 0.003 0.000 0.271 406 L C 0.072 176.881 176.870 -0.102 0.000 1.183 406 L CA 1.155 55.836 54.840 -0.266 0.000 0.933 406 L CB -0.754 40.939 42.059 -0.610 0.000 1.199 406 L HN 0.427 nan 8.230 nan 0.000 0.487 407 F N 2.328 122.268 119.950 -0.015 0.000 3.074 407 F HA -0.357 4.172 4.527 0.003 0.000 0.289 407 F C 1.622 177.526 175.800 0.173 0.000 0.863 407 F CA 0.699 58.784 58.000 0.141 0.000 1.121 407 F CB -1.244 37.792 39.000 0.060 0.000 1.169 407 F HN 0.689 nan 8.300 nan 0.000 0.570 408 E N 0.750 121.165 120.200 0.359 0.000 2.033 408 E HA -0.277 4.075 4.350 0.003 0.000 0.199 408 E C 1.841 178.550 176.600 0.180 0.000 1.011 408 E CA 2.091 58.619 56.400 0.213 0.000 0.815 408 E CB -0.134 29.665 29.700 0.165 0.000 0.755 408 E HN 0.659 nan 8.360 nan 0.000 0.451 409 Q N -0.236 119.686 119.800 0.202 0.000 2.364 409 Q HA -0.108 4.234 4.340 0.003 0.000 0.209 409 Q C 1.693 177.759 176.000 0.110 0.000 0.977 409 Q CA 1.152 57.040 55.803 0.141 0.000 0.885 409 Q CB 0.160 28.988 28.738 0.151 0.000 0.941 409 Q HN 0.256 nan 8.270 nan 0.000 0.464 410 V N -2.473 117.521 119.914 0.133 0.000 3.043 410 V HA 0.380 4.501 4.120 0.003 0.000 0.357 410 V C -0.122 175.975 176.094 0.004 0.000 1.372 410 V CA -0.372 61.942 62.300 0.024 0.000 1.214 410 V CB -0.800 30.973 31.823 -0.084 0.000 1.224 410 V HN 0.185 nan 8.190 nan 0.000 0.507 411 M N -1.067 118.566 119.600 0.054 0.000 3.118 411 M HA 0.419 4.901 4.480 0.003 0.000 0.276 411 M C 0.690 177.023 176.300 0.055 0.000 1.099 411 M CA -0.607 54.722 55.300 0.049 0.000 0.802 411 M CB 1.162 33.805 32.600 0.073 0.000 1.618 411 M HN 0.029 nan 8.290 nan 0.000 0.535 412 R N 0.789 121.316 120.500 0.045 0.000 2.127 412 R HA 0.244 4.586 4.340 0.003 0.000 0.238 412 R C 0.390 176.713 176.300 0.038 0.000 1.134 412 R CA 1.470 57.590 56.100 0.035 0.000 0.975 412 R CB 0.204 30.520 30.300 0.027 0.000 0.865 412 R HN 0.694 nan 8.270 nan 0.000 0.447 413 I N -0.418 120.182 120.570 0.050 0.000 3.006 413 I HA 0.403 4.575 4.170 0.003 0.000 0.306 413 I C -0.862 175.291 176.117 0.060 0.000 1.250 413 I CA -1.202 60.125 61.300 0.044 0.000 0.996 413 I CB 2.263 40.278 38.000 0.026 0.000 1.261 413 I HN 0.190 nan 8.210 nan 0.000 0.442 414 G N 5.821 114.651 108.800 0.048 0.000 2.378 414 G HA2 0.449 4.410 3.960 0.003 0.000 0.255 414 G HA3 0.449 4.410 3.960 0.003 0.000 0.255 414 G C -0.430 174.470 174.900 -0.000 0.000 1.270 414 G CA -0.416 44.711 45.100 0.044 0.000 0.876 414 G HN 0.519 nan 8.290 nan 0.000 0.521 415 L N 1.190 122.388 121.223 -0.041 0.000 2.488 415 L HA 0.469 4.811 4.340 0.003 0.000 0.249 415 L C -0.086 176.697 176.870 -0.144 0.000 1.151 415 L CA -0.973 53.810 54.840 -0.094 0.000 0.806 415 L CB 1.040 43.012 42.059 -0.145 0.000 1.261 415 L HN 0.367 nan 8.230 nan 0.000 0.484 416 D N 0.380 120.688 120.400 -0.154 0.000 2.469 416 D HA 0.174 4.816 4.640 0.003 0.000 0.251 416 D C 0.283 176.442 176.300 -0.235 0.000 1.173 416 D CA -0.541 53.358 54.000 -0.168 0.000 0.882 416 D CB 1.700 42.431 40.800 -0.115 0.000 1.129 416 D HN 0.300 nan 8.370 nan 0.000 0.549 417 L N 6.531 127.558 121.223 -0.328 0.000 1.989 417 L HA 0.056 4.398 4.340 0.003 0.000 0.211 417 L C -1.028 175.575 176.870 -0.445 0.000 1.071 417 L CA 2.017 56.594 54.840 -0.439 0.000 0.749 417 L CB -1.301 40.397 42.059 -0.601 0.000 0.890 417 L HN 0.362 nan 8.230 nan 0.000 0.431 418 P HA -0.181 nan 4.420 nan 0.000 0.216 418 P C 1.540 178.612 177.300 -0.379 0.000 1.153 418 P CA 2.213 64.939 63.100 -0.623 0.000 0.858 418 P CB -0.188 31.392 31.700 -0.201 0.000 0.789 419 A N -0.893 121.804 122.820 -0.205 0.000 1.898 419 A HA -0.147 4.175 4.320 0.003 0.000 0.216 419 A C 2.212 179.714 177.584 -0.138 0.000 1.181 419 A CA 1.319 53.276 52.037 -0.134 0.000 0.620 419 A CB -1.621 17.312 19.000 -0.111 0.000 0.819 419 A HN 0.101 nan 8.150 nan 0.000 0.442 420 L N -0.302 120.837 121.223 -0.140 0.000 2.046 420 L HA -0.246 4.096 4.340 0.003 0.000 0.208 420 L C 2.326 179.183 176.870 -0.021 0.000 1.077 420 L CA 1.727 56.556 54.840 -0.018 0.000 0.747 420 L CB -0.764 41.272 42.059 -0.037 0.000 0.896 420 L HN 0.525 nan 8.230 nan 0.000 0.432 421 N N -0.283 118.294 118.700 -0.204 0.000 2.104 421 N HA -0.200 4.542 4.740 0.003 0.000 0.190 421 N C 1.934 177.394 175.510 -0.083 0.000 1.024 421 N CA 1.247 54.152 53.050 -0.242 0.000 0.853 421 N CB -0.123 37.958 38.487 -0.677 0.000 1.008 421 N HN 0.339 nan 8.380 nan 0.000 0.424 422 M N 0.138 119.710 119.600 -0.047 0.000 2.200 422 M HA -0.129 4.353 4.480 0.003 0.000 0.265 422 M C 2.263 178.580 176.300 0.028 0.000 1.066 422 M CA 1.197 56.537 55.300 0.067 0.000 1.127 422 M CB -0.088 32.582 32.600 0.117 0.000 1.379 422 M HN 0.055 nan 8.290 nan 0.000 0.420 423 Q N 0.587 120.341 119.800 -0.077 0.000 2.124 423 Q HA -0.170 4.171 4.340 0.003 0.000 0.202 423 Q C 1.961 177.949 176.000 -0.021 0.000 0.977 423 Q CA 1.643 57.295 55.803 -0.252 0.000 0.850 423 Q CB -0.081 28.246 28.738 -0.685 0.000 0.901 423 Q HN 0.165 nan 8.270 nan 0.000 0.429 424 R N -0.246 120.369 120.500 0.192 0.000 2.075 424 R HA -0.057 4.285 4.340 0.003 0.000 0.232 424 R C 2.180 178.531 176.300 0.084 0.000 1.126 424 R CA 1.838 58.106 56.100 0.280 0.000 0.963 424 R CB -0.672 29.685 30.300 0.095 0.000 0.858 424 R HN 0.418 nan 8.270 nan 0.000 0.435 425 S N -0.177 115.560 115.700 0.062 0.000 2.423 425 S HA -0.121 4.350 4.470 0.003 0.000 0.231 425 S C 1.875 176.587 174.600 0.187 0.000 1.014 425 S CA 0.916 59.175 58.200 0.099 0.000 0.965 425 S CB -0.265 63.009 63.200 0.122 0.000 0.785 425 S HN 0.372 nan 8.310 nan 0.000 0.495 426 R N 1.175 121.793 120.500 0.198 0.000 2.075 426 R HA 0.052 4.394 4.340 0.003 0.000 0.226 426 R C 2.144 178.587 176.300 0.239 0.000 1.114 426 R CA 1.169 57.399 56.100 0.217 0.000 0.972 426 R CB -0.590 29.851 30.300 0.236 0.000 0.869 426 R HN 0.443 nan 8.270 nan 0.000 0.437 427 D N 0.742 121.343 120.400 0.334 0.000 2.133 427 D HA -0.196 4.445 4.640 0.003 0.000 0.195 427 D C 1.313 177.829 176.300 0.361 0.000 0.997 427 D CA 1.415 55.641 54.000 0.376 0.000 0.840 427 D CB -0.076 41.134 40.800 0.684 0.000 0.947 427 D HN 0.415 nan 8.370 nan 0.000 0.452 428 H N -1.520 117.651 119.070 0.169 0.000 2.539 428 H HA 0.230 4.788 4.556 0.003 0.000 0.267 428 H C 1.173 176.569 175.328 0.112 0.000 0.982 428 H CA 0.136 56.263 56.048 0.131 0.000 1.146 428 H CB 0.322 30.165 29.762 0.136 0.000 1.382 428 H HN 0.293 nan 8.280 nan 0.000 0.577 429 G N 1.640 110.569 108.800 0.215 0.000 2.225 429 G HA2 -0.295 3.667 3.960 0.003 0.000 0.267 429 G HA3 -0.295 3.667 3.960 0.003 0.000 0.267 429 G C 0.162 175.162 174.900 0.167 0.000 1.024 429 G CA -0.016 45.171 45.100 0.145 0.000 0.784 429 G HN 0.281 nan 8.290 nan 0.000 0.507 430 L N 0.469 121.827 121.223 0.226 0.000 2.367 430 L HA 0.294 4.636 4.340 0.003 0.000 0.275 430 L C -1.179 175.856 176.870 0.276 0.000 1.129 430 L CA -1.797 53.219 54.840 0.295 0.000 0.839 430 L CB 0.473 42.723 42.059 0.318 0.000 1.133 430 L HN -0.028 nan 8.230 nan 0.000 0.453 431 P HA 0.021 nan 4.420 nan 0.000 0.269 431 P C 0.121 177.532 177.300 0.185 0.000 1.217 431 P CA -0.147 62.965 63.100 0.021 0.000 0.783 431 P CB 0.503 31.949 31.700 -0.424 0.000 0.898 432 G N -0.101 108.752 108.800 0.088 0.000 2.621 432 G HA2 0.017 3.978 3.960 0.003 0.000 0.271 432 G HA3 0.017 3.978 3.960 0.003 0.000 0.271 432 G C 0.345 175.377 174.900 0.221 0.000 1.236 432 G CA -0.260 44.931 45.100 0.153 0.000 0.958 432 G HN 0.497 nan 8.290 nan 0.000 0.512 433 Y N 0.395 120.739 120.300 0.073 0.000 2.069 433 Y HA -0.283 4.269 4.550 0.003 0.000 0.278 433 Y C 2.653 178.612 175.900 0.098 0.000 1.175 433 Y CA 2.754 60.909 58.100 0.092 0.000 1.134 433 Y CB -0.088 38.359 38.460 -0.022 0.000 0.965 433 Y HN 0.429 nan 8.280 nan 0.000 0.498 434 N N 0.140 118.861 118.700 0.035 0.000 2.244 434 N HA -0.110 4.632 4.740 0.003 0.000 0.183 434 N C 1.897 177.343 175.510 -0.106 0.000 1.016 434 N CA 1.198 54.198 53.050 -0.083 0.000 0.866 434 N CB -0.648 37.853 38.487 0.024 0.000 0.980 434 N HN 0.556 nan 8.380 nan 0.000 0.430 435 A N -0.289 122.457 122.820 -0.123 0.000 1.902 435 A HA -0.109 4.213 4.320 0.003 0.000 0.217 435 A C 2.064 179.470 177.584 -0.297 0.000 1.181 435 A CA 0.975 52.864 52.037 -0.246 0.000 0.623 435 A CB -0.994 17.784 19.000 -0.370 0.000 0.818 435 A HN 0.414 nan 8.150 nan 0.000 0.443 436 W N -0.319 120.961 121.300 -0.034 0.000 2.418 436 W HA -0.050 4.612 4.660 0.002 0.000 0.292 436 W C 2.576 179.096 176.519 0.001 0.000 1.213 436 W CA 0.669 58.018 57.345 0.007 0.000 1.283 436 W CB -0.030 29.411 29.460 -0.031 0.000 1.119 436 W HN 0.161 nan 8.180 nan 0.000 0.542 437 R N 0.385 120.890 120.500 0.008 0.000 2.083 437 R HA -0.153 4.189 4.340 0.003 0.000 0.237 437 R C 2.030 178.333 176.300 0.005 0.000 1.137 437 R CA 1.518 57.568 56.100 -0.084 0.000 0.951 437 R CB -1.015 29.103 30.300 -0.302 0.000 0.851 437 R HN 0.289 nan 8.270 nan 0.000 0.434 438 R N 0.033 120.530 120.500 -0.005 0.000 2.081 438 R HA -0.147 4.195 4.340 0.003 0.000 0.235 438 R C 2.267 178.597 176.300 0.050 0.000 1.131 438 R CA 1.452 57.554 56.100 0.003 0.000 0.960 438 R CB -0.434 29.851 30.300 -0.024 0.000 0.856 438 R HN 0.157 nan 8.270 nan 0.000 0.436 439 F N 0.698 120.619 119.950 -0.048 0.000 2.120 439 F HA -0.247 4.282 4.527 0.002 0.000 0.300 439 F C 1.781 177.625 175.800 0.073 0.000 1.095 439 F CA 1.464 59.466 58.000 0.003 0.000 1.249 439 F CB -0.364 38.645 39.000 0.015 0.000 0.995 439 F HN 0.053 nan 8.300 nan 0.000 0.480 440 c N 1.069 119.699 118.600 0.050 0.000 2.576 440 c HA 0.343 4.915 4.570 0.003 0.000 0.267 440 c C 1.979 176.054 174.090 -0.025 0.000 1.364 440 c CA 0.693 57.008 56.329 -0.024 0.000 1.723 440 c CB -1.504 41.078 42.510 0.120 0.000 1.778 440 c HN 0.920 nan 8.230 nan 0.000 0.572 441 G N 0.772 109.548 108.800 -0.040 0.000 2.153 441 G HA2 -0.250 3.712 3.960 0.003 0.000 0.252 441 G HA3 -0.250 3.712 3.960 0.003 0.000 0.252 441 G C -0.021 174.876 174.900 -0.005 0.000 0.994 441 G CA 0.058 45.142 45.100 -0.027 0.000 0.698 441 G HN 0.554 nan 8.290 nan 0.000 0.521 442 L N 0.435 121.659 121.223 0.002 0.000 2.334 442 L HA 0.447 4.789 4.340 0.003 0.000 0.277 442 L C -1.788 175.074 176.870 -0.014 0.000 1.075 442 L CA -2.380 52.460 54.840 -0.001 0.000 0.804 442 L CB 0.992 43.049 42.059 -0.003 0.000 1.174 442 L HN -0.148 nan 8.230 nan 0.000 0.438 443 P HA 0.031 nan 4.420 nan 0.000 0.266 443 P C -1.319 175.982 177.300 0.001 0.000 1.195 443 P CA -0.104 62.998 63.100 0.004 0.000 0.768 443 P CB 0.397 32.107 31.700 0.017 0.000 0.838 444 Q N 4.005 123.808 119.800 0.006 0.000 2.431 444 Q HA 0.304 4.645 4.340 0.003 0.000 0.249 444 Q C -2.108 173.925 176.000 0.055 0.000 1.025 444 Q CA -1.872 53.940 55.803 0.015 0.000 0.835 444 Q CB 0.536 29.272 28.738 -0.002 0.000 1.207 444 Q HN 0.356 nan 8.270 nan 0.000 0.490 445 P HA -0.033 nan 4.420 nan 0.000 0.267 445 P C -0.422 176.929 177.300 0.086 0.000 1.209 445 P CA 0.120 63.279 63.100 0.098 0.000 0.763 445 P CB 1.274 33.054 31.700 0.134 0.000 0.816 446 E N 0.869 121.103 120.200 0.057 0.000 2.465 446 E HA 0.056 4.408 4.350 0.003 0.000 0.209 446 E C 0.902 177.527 176.600 0.041 0.000 0.951 446 E CA 0.673 57.102 56.400 0.048 0.000 0.997 446 E CB 0.322 30.044 29.700 0.035 0.000 1.025 446 E HN 0.564 nan 8.360 nan 0.000 0.500 447 T N -2.257 112.320 114.554 0.037 0.000 2.949 447 T HA 0.349 4.701 4.350 0.003 0.000 0.287 447 T C 1.188 175.906 174.700 0.030 0.000 1.034 447 T CA -0.564 61.554 62.100 0.031 0.000 1.018 447 T CB 2.124 71.007 68.868 0.025 0.000 1.135 447 T HN -0.201 nan 8.240 nan 0.000 0.532 448 V N 1.555 121.484 119.914 0.025 0.000 2.407 448 V HA 0.067 4.189 4.120 0.003 0.000 0.248 448 V C 2.410 178.515 176.094 0.018 0.000 1.055 448 V CA 2.735 65.048 62.300 0.021 0.000 1.049 448 V CB -1.239 30.595 31.823 0.019 0.000 0.662 448 V HN 1.105 nan 8.190 nan 0.000 0.455 449 G N -1.406 107.405 108.800 0.019 0.000 2.418 449 G HA2 -0.289 3.673 3.960 0.003 0.000 0.217 449 G HA3 -0.289 3.673 3.960 0.003 0.000 0.217 449 G C 1.435 176.348 174.900 0.021 0.000 1.158 449 G CA 0.960 46.070 45.100 0.017 0.000 0.771 449 G HN 0.574 nan 8.290 nan 0.000 0.545 450 Q N -0.736 119.079 119.800 0.026 0.000 2.050 450 Q HA -0.050 4.292 4.340 0.003 0.000 0.202 450 Q C 2.504 178.529 176.000 0.041 0.000 0.980 450 Q CA 1.112 56.936 55.803 0.034 0.000 0.840 450 Q CB -0.282 28.480 28.738 0.040 0.000 0.898 450 Q HN 0.400 nan 8.270 nan 0.000 0.424 451 L N 0.413 121.658 121.223 0.037 0.000 2.079 451 L HA -0.091 4.251 4.340 0.003 0.000 0.210 451 L C 2.060 178.938 176.870 0.014 0.000 1.081 451 L CA 2.212 57.069 54.840 0.028 0.000 0.752 451 L CB -0.965 41.094 42.059 0.001 0.000 0.896 451 L HN 0.207 nan 8.230 nan 0.000 0.433 452 G N -2.223 106.584 108.800 0.011 0.000 2.422 452 G HA2 -0.235 3.726 3.960 0.003 0.000 0.218 452 G HA3 -0.235 3.726 3.960 0.003 0.000 0.218 452 G C 1.456 176.364 174.900 0.012 0.000 1.146 452 G CA 1.119 46.223 45.100 0.007 0.000 0.769 452 G HN 0.420 nan 8.290 nan 0.000 0.547 453 T N 0.794 115.360 114.554 0.019 0.000 2.708 453 T HA -0.110 4.242 4.350 0.003 0.000 0.266 453 T C 2.566 177.283 174.700 0.029 0.000 1.037 453 T CA 1.289 63.402 62.100 0.022 0.000 1.146 453 T CB -0.271 68.611 68.868 0.024 0.000 0.865 453 T HN 0.057 nan 8.240 nan 0.000 0.435 454 V N 1.468 121.408 119.914 0.043 0.000 2.343 454 V HA -0.059 4.062 4.120 0.003 0.000 0.247 454 V C 2.300 178.424 176.094 0.050 0.000 1.051 454 V CA 1.423 63.760 62.300 0.063 0.000 1.036 454 V CB -0.558 31.332 31.823 0.112 0.000 0.654 454 V HN 0.459 nan 8.190 nan 0.000 0.451 455 L N -0.829 120.410 121.223 0.028 0.000 2.554 455 L HA 0.149 4.490 4.340 0.003 0.000 0.226 455 L C 1.095 177.967 176.870 0.003 0.000 1.137 455 L CA 0.180 55.023 54.840 0.005 0.000 0.863 455 L CB -0.347 41.698 42.059 -0.025 0.000 0.985 455 L HN 0.306 nan 8.230 nan 0.000 0.451 456 R N 1.329 121.834 120.500 0.009 0.000 3.405 456 R HA -0.208 4.134 4.340 0.003 0.000 0.258 456 R C -0.195 176.106 176.300 0.002 0.000 1.030 456 R CA 0.471 56.575 56.100 0.007 0.000 0.691 456 R CB -1.972 28.333 30.300 0.007 0.000 1.093 456 R HN 0.367 nan 8.270 nan 0.000 0.448 457 N N 0.221 118.920 118.700 -0.000 0.000 3.049 457 N HA 0.021 4.763 4.740 0.003 0.000 0.241 457 N C 0.033 175.540 175.510 -0.004 0.000 1.323 457 N CA -0.329 52.719 53.050 -0.003 0.000 0.824 457 N CB 0.965 39.447 38.487 -0.009 0.000 1.557 457 N HN 0.074 nan 8.380 nan 0.000 0.612 458 L N 3.993 125.217 121.223 0.000 0.000 2.093 458 L HA 0.130 4.472 4.340 0.003 0.000 0.208 458 L C 2.250 179.121 176.870 0.001 0.000 1.085 458 L CA 1.865 56.706 54.840 0.002 0.000 0.755 458 L CB -0.275 41.787 42.059 0.004 0.000 0.904 458 L HN 0.582 nan 8.230 nan 0.000 0.435 459 K N -0.546 119.855 120.400 0.000 0.000 2.032 459 K HA -0.241 4.081 4.320 0.003 0.000 0.209 459 K C 2.145 178.745 176.600 -0.001 0.000 1.048 459 K CA 2.119 58.406 56.287 0.001 0.000 0.927 459 K CB -0.440 32.061 32.500 0.001 0.000 0.712 459 K HN 0.355 nan 8.250 nan 0.000 0.441 460 L N 1.172 122.392 121.223 -0.006 0.000 2.056 460 L HA -0.040 4.302 4.340 0.003 0.000 0.207 460 L C 2.324 179.187 176.870 -0.011 0.000 1.078 460 L CA 2.099 56.933 54.840 -0.010 0.000 0.749 460 L CB -0.855 41.191 42.059 -0.022 0.000 0.901 460 L HN 0.239 nan 8.230 nan 0.000 0.433 461 A N -0.309 122.502 122.820 -0.015 0.000 1.940 461 A HA -0.231 4.091 4.320 0.003 0.000 0.219 461 A C 2.427 180.013 177.584 0.004 0.000 1.176 461 A CA 1.848 53.876 52.037 -0.015 0.000 0.631 461 A CB -0.553 18.440 19.000 -0.011 0.000 0.814 461 A HN 0.523 nan 8.150 nan 0.000 0.446 462 R N -0.332 120.171 120.500 0.006 0.000 2.073 462 R HA -0.123 4.218 4.340 0.003 0.000 0.234 462 R C 2.254 178.564 176.300 0.016 0.000 1.134 462 R CA 1.755 57.862 56.100 0.012 0.000 0.952 462 R CB -0.301 30.004 30.300 0.008 0.000 0.850 462 R HN 0.516 nan 8.270 nan 0.000 0.433 463 K N 0.575 120.982 120.400 0.013 0.000 2.032 463 K HA -0.149 4.173 4.320 0.003 0.000 0.209 463 K C 2.138 178.758 176.600 0.033 0.000 1.048 463 K CA 1.335 57.629 56.287 0.013 0.000 0.927 463 K CB -0.206 32.300 32.500 0.009 0.000 0.712 463 K HN 0.118 nan 8.250 nan 0.000 0.441 464 L N 0.264 121.522 121.223 0.058 0.000 2.017 464 L HA -0.195 4.147 4.340 0.003 0.000 0.208 464 L C 2.607 179.580 176.870 0.172 0.000 1.073 464 L CA 0.864 55.792 54.840 0.147 0.000 0.745 464 L CB -0.331 41.769 42.059 0.067 0.000 0.894 464 L HN 0.247 nan 8.230 nan 0.000 0.432 465 M N -0.388 119.264 119.600 0.087 0.000 2.108 465 M HA -0.256 4.226 4.480 0.003 0.000 0.261 465 M C 2.247 178.588 176.300 0.068 0.000 1.066 465 M CA 1.687 57.035 55.300 0.081 0.000 1.107 465 M CB -1.000 31.627 32.600 0.045 0.000 1.356 465 M HN 0.340 nan 8.290 nan 0.000 0.406 466 E N -0.647 119.575 120.200 0.036 0.000 2.204 466 E HA -0.204 4.148 4.350 0.003 0.000 0.194 466 E C 1.835 178.419 176.600 -0.027 0.000 0.989 466 E CA 0.847 57.251 56.400 0.006 0.000 0.824 466 E CB 0.272 29.970 29.700 -0.003 0.000 0.756 466 E HN 0.450 nan 8.360 nan 0.000 0.477 467 Q N -0.801 118.966 119.800 -0.054 0.000 2.123 467 Q HA -0.066 4.276 4.340 0.003 0.000 0.196 467 Q C 1.396 177.250 176.000 -0.243 0.000 0.958 467 Q CA 1.127 56.802 55.803 -0.213 0.000 0.841 467 Q CB -0.014 28.492 28.738 -0.387 0.000 0.915 467 Q HN 0.454 nan 8.270 nan 0.000 0.455 468 Y N -1.124 119.180 120.300 0.006 0.000 2.507 468 Y HA 0.227 4.779 4.550 0.003 0.000 0.263 468 Y C 1.744 177.654 175.900 0.017 0.000 1.093 468 Y CA 0.631 58.740 58.100 0.015 0.000 1.285 468 Y CB 0.531 39.001 38.460 0.017 0.000 1.115 468 Y HN 0.270 nan 8.280 nan 0.000 0.533 469 G N -0.218 108.671 108.800 0.150 0.000 2.396 469 G HA2 -0.307 3.655 3.960 0.003 0.000 0.242 469 G HA3 -0.307 3.655 3.960 0.003 0.000 0.242 469 G C 0.504 175.457 174.900 0.089 0.000 1.069 469 G CA 0.733 45.889 45.100 0.094 0.000 0.633 469 G HN 0.490 nan 8.290 nan 0.000 0.517 470 T N -0.369 114.252 114.554 0.112 0.000 3.097 470 T HA 0.603 4.954 4.350 0.003 0.000 0.332 470 T C -2.245 172.492 174.700 0.062 0.000 1.269 470 T CA -0.208 61.938 62.100 0.077 0.000 1.076 470 T CB 2.054 70.961 68.868 0.065 0.000 1.209 470 T HN -0.095 nan 8.240 nan 0.000 0.474 471 P HA 0.003 nan 4.420 nan 0.000 0.222 471 P C 1.325 178.668 177.300 0.072 0.000 1.147 471 P CA 0.574 63.690 63.100 0.028 0.000 0.790 471 P CB 0.156 31.906 31.700 0.082 0.000 0.780 472 N N -0.464 118.277 118.700 0.067 0.000 2.272 472 N HA -0.111 4.630 4.740 0.003 0.000 0.185 472 N C 0.991 176.522 175.510 0.035 0.000 1.014 472 N CA 1.070 54.155 53.050 0.058 0.000 0.870 472 N CB -0.620 37.891 38.487 0.040 0.000 0.975 472 N HN 0.187 nan 8.380 nan 0.000 0.433 473 N N 0.285 118.987 118.700 0.003 0.000 2.236 473 N HA 0.186 4.928 4.740 0.003 0.000 0.196 473 N C 0.047 175.378 175.510 -0.297 0.000 1.114 473 N CA -0.098 52.947 53.050 -0.007 0.000 0.859 473 N CB 0.520 39.084 38.487 0.130 0.000 0.982 473 N HN 0.234 nan 8.380 nan 0.000 0.493 474 I N 1.965 122.201 120.570 -0.558 0.000 2.742 474 I HA -0.090 4.082 4.170 0.003 0.000 0.287 474 I C 0.168 176.037 176.117 -0.413 0.000 1.186 474 I CA 0.213 60.853 61.300 -1.099 0.000 1.417 474 I CB 0.208 37.795 38.000 -0.688 0.000 1.377 474 I HN -0.078 nan 8.210 nan 0.000 0.556 475 D N 5.880 126.103 120.400 -0.295 0.000 2.472 475 D HA -0.064 4.578 4.640 0.003 0.000 0.237 475 D C 1.124 177.507 176.300 0.138 0.000 1.141 475 D CA -0.018 54.037 54.000 0.092 0.000 0.875 475 D CB 1.352 42.299 40.800 0.245 0.000 1.192 475 D HN 0.445 nan 8.370 nan 0.000 0.450 476 I N 2.335 123.025 120.570 0.200 0.000 2.151 476 I HA -0.237 3.935 4.170 0.003 0.000 0.243 476 I C 1.932 178.137 176.117 0.147 0.000 1.080 476 I CA 1.441 62.847 61.300 0.178 0.000 1.339 476 I CB -0.257 37.779 38.000 0.061 0.000 1.039 476 I HN 0.642 nan 8.210 nan 0.000 0.409 477 W N 0.363 121.672 121.300 0.014 0.000 2.355 477 W HA -0.296 4.365 4.660 0.003 0.000 0.309 477 W C 2.494 179.033 176.519 0.033 0.000 1.206 477 W CA 2.373 59.722 57.345 0.007 0.000 1.284 477 W CB -0.465 28.998 29.460 0.005 0.000 1.145 477 W HN 0.233 nan 8.180 nan 0.000 0.502 478 M N 1.008 120.722 119.600 0.190 0.000 2.065 478 M HA -0.005 4.477 4.480 0.003 0.000 0.259 478 M C 2.276 178.466 176.300 -0.183 0.000 1.069 478 M CA 2.645 57.941 55.300 -0.007 0.000 1.110 478 M CB -1.397 31.345 32.600 0.237 0.000 1.328 478 M HN 0.071 nan 8.290 nan 0.000 0.405 479 G N -1.346 107.381 108.800 -0.121 0.000 2.422 479 G HA2 -0.128 3.834 3.960 0.003 0.000 0.218 479 G HA3 -0.128 3.834 3.960 0.003 0.000 0.218 479 G C 1.498 176.365 174.900 -0.054 0.000 1.146 479 G CA 0.830 45.805 45.100 -0.208 0.000 0.769 479 G HN 0.653 nan 8.290 nan 0.000 0.547 480 G N 0.692 109.470 108.800 -0.037 0.000 2.433 480 G HA2 -0.151 3.811 3.960 0.003 0.000 0.216 480 G HA3 -0.151 3.811 3.960 0.003 0.000 0.216 480 G C 1.895 176.668 174.900 -0.211 0.000 1.186 480 G CA 2.050 47.101 45.100 -0.081 0.000 0.779 480 G HN 0.850 nan 8.290 nan 0.000 0.543 481 V N -1.836 117.807 119.914 -0.451 0.000 3.217 481 V HA 0.102 4.223 4.120 0.003 0.000 0.264 481 V C 2.367 178.285 176.094 -0.293 0.000 1.135 481 V CA 1.922 63.949 62.300 -0.454 0.000 1.142 481 V CB 0.045 31.361 31.823 -0.844 0.000 0.754 481 V HN 0.181 nan 8.190 nan 0.000 0.484 482 S N -0.278 115.274 115.700 -0.247 0.000 2.446 482 S HA 0.074 4.546 4.470 0.003 0.000 0.225 482 S C 0.851 175.389 174.600 -0.103 0.000 1.016 482 S CA 0.259 58.359 58.200 -0.166 0.000 0.943 482 S CB -0.243 62.849 63.200 -0.181 0.000 0.786 482 S HN 0.763 nan 8.310 nan 0.000 0.508 483 E N 2.655 122.813 120.200 -0.070 0.000 2.392 483 E HA 0.092 4.444 4.350 0.003 0.000 0.264 483 E C -2.420 174.165 176.600 -0.025 0.000 1.024 483 E CA -1.681 54.710 56.400 -0.015 0.000 0.903 483 E CB 0.259 29.983 29.700 0.041 0.000 0.963 483 E HN 0.204 nan 8.360 nan 0.000 0.432 484 P HA -0.033 nan 4.420 nan 0.000 0.268 484 P C -0.399 176.894 177.300 -0.011 0.000 1.205 484 P CA 0.302 63.395 63.100 -0.011 0.000 0.771 484 P CB 0.533 32.232 31.700 -0.002 0.000 0.858 485 L N 2.603 123.817 121.223 -0.016 0.000 2.416 485 L HA 0.200 4.542 4.340 0.003 0.000 0.272 485 L C 1.301 178.163 176.870 -0.015 0.000 1.161 485 L CA -0.346 54.481 54.840 -0.021 0.000 0.845 485 L CB -0.160 41.887 42.059 -0.020 0.000 1.119 485 L HN 0.307 nan 8.230 nan 0.000 0.464 486 K N 2.342 122.731 120.400 -0.019 0.000 2.414 486 K HA 0.068 4.390 4.320 0.003 0.000 0.272 486 K C 0.283 176.875 176.600 -0.012 0.000 0.993 486 K CA -0.245 56.036 56.287 -0.010 0.000 0.964 486 K CB 0.408 32.904 32.500 -0.007 0.000 0.925 486 K HN 0.449 nan 8.250 nan 0.000 0.487 487 R N 2.381 122.876 120.500 -0.007 0.000 2.480 487 R HA -0.125 4.217 4.340 0.003 0.000 0.303 487 R C -0.308 175.986 176.300 -0.010 0.000 0.985 487 R CA 1.013 57.109 56.100 -0.006 0.000 1.051 487 R CB 0.030 30.328 30.300 -0.003 0.000 0.935 487 R HN 0.635 nan 8.270 nan 0.000 0.410 488 K N 0.459 120.853 120.400 -0.010 0.000 3.341 488 K HA -0.190 4.132 4.320 0.003 0.000 0.305 488 K C 0.022 176.605 176.600 -0.028 0.000 1.270 488 K CA 1.009 57.288 56.287 -0.012 0.000 0.897 488 K CB -1.171 31.325 32.500 -0.007 0.000 1.264 488 K HN 0.882 nan 8.250 nan 0.000 0.468 489 G N -0.473 108.306 108.800 -0.035 0.000 2.600 489 G HA2 0.592 4.554 3.960 0.003 0.000 0.303 489 G HA3 0.592 4.554 3.960 0.003 0.000 0.303 489 G C -0.092 174.772 174.900 -0.061 0.000 1.253 489 G CA -0.720 44.342 45.100 -0.062 0.000 0.974 489 G HN 0.025 nan 8.290 nan 0.000 0.483 490 R N -0.333 120.111 120.500 -0.094 0.000 2.629 490 R HA 0.272 4.614 4.340 0.003 0.000 0.386 490 R C -0.016 176.230 176.300 -0.091 0.000 1.071 490 R CA -0.109 55.961 56.100 -0.051 0.000 1.104 490 R CB 0.336 30.645 30.300 0.015 0.000 1.370 490 R HN 0.573 nan 8.270 nan 0.000 0.574 491 V N -4.312 115.510 119.914 -0.154 0.000 3.159 491 V HA 0.911 5.033 4.120 0.003 0.000 0.308 491 V C 0.320 176.358 176.094 -0.094 0.000 1.190 491 V CA -1.109 61.090 62.300 -0.169 0.000 1.037 491 V CB 1.765 33.398 31.823 -0.317 0.000 1.060 491 V HN 0.062 nan 8.190 nan 0.000 0.437 492 G N 0.258 109.018 108.800 -0.067 0.000 2.543 492 G HA2 0.576 4.538 3.960 0.003 0.000 0.290 492 G HA3 0.576 4.538 3.960 0.003 0.000 0.290 492 G C -1.858 173.041 174.900 -0.002 0.000 1.310 492 G CA -1.076 44.011 45.100 -0.023 0.000 1.025 492 G HN 0.635 nan 8.290 nan 0.000 0.502 493 P HA -0.118 nan 4.420 nan 0.000 0.216 493 P C 2.059 179.391 177.300 0.052 0.000 1.153 493 P CA 0.504 63.641 63.100 0.063 0.000 0.858 493 P CB 0.137 31.876 31.700 0.064 0.000 0.789 494 L N -0.956 120.290 121.223 0.037 0.000 1.988 494 L HA -0.114 4.228 4.340 0.003 0.000 0.207 494 L C 2.241 179.103 176.870 -0.014 0.000 1.071 494 L CA 1.812 56.668 54.840 0.026 0.000 0.744 494 L CB -1.440 40.641 42.059 0.037 0.000 0.893 494 L HN -0.126 nan 8.230 nan 0.000 0.433 495 L N -0.640 120.560 121.223 -0.038 0.000 2.083 495 L HA -0.189 4.153 4.340 0.003 0.000 0.209 495 L C 2.649 179.462 176.870 -0.094 0.000 1.083 495 L CA 1.094 55.887 54.840 -0.079 0.000 0.752 495 L CB -0.933 41.053 42.059 -0.120 0.000 0.899 495 L HN 0.410 nan 8.230 nan 0.000 0.433 496 A N -0.539 122.230 122.820 -0.085 0.000 1.883 496 A HA -0.310 4.012 4.320 0.003 0.000 0.217 496 A C 2.540 179.960 177.584 -0.274 0.000 1.186 496 A CA 1.940 53.931 52.037 -0.076 0.000 0.624 496 A CB -1.313 17.719 19.000 0.053 0.000 0.822 496 A HN 0.621 nan 8.150 nan 0.000 0.444 497 c N -0.382 118.025 118.600 -0.321 0.000 2.432 497 c HA -0.082 4.490 4.570 0.003 0.000 0.277 497 c C 2.537 176.365 174.090 -0.437 0.000 1.249 497 c CA 1.237 57.146 56.329 -0.700 0.000 1.725 497 c CB -1.411 40.998 42.510 -0.167 0.000 2.028 497 c HN 0.573 nan 8.230 nan 0.000 0.477 498 I N 0.622 121.106 120.570 -0.144 0.000 2.202 498 I HA -0.128 4.043 4.170 0.003 0.000 0.242 498 I C 2.470 178.615 176.117 0.047 0.000 1.091 498 I CA 1.733 63.017 61.300 -0.026 0.000 1.368 498 I CB -0.368 37.587 38.000 -0.074 0.000 1.058 498 I HN 0.332 nan 8.210 nan 0.000 0.410 499 I N 0.490 121.113 120.570 0.088 0.000 2.286 499 I HA -0.152 4.020 4.170 0.003 0.000 0.245 499 I C 2.660 178.922 176.117 0.241 0.000 1.104 499 I CA 1.447 62.937 61.300 0.316 0.000 1.397 499 I CB -0.855 37.359 38.000 0.357 0.000 1.072 499 I HN 0.244 nan 8.210 nan 0.000 0.417 500 G N 0.313 109.116 108.800 0.003 0.000 2.418 500 G HA2 -0.214 3.748 3.960 0.003 0.000 0.217 500 G HA3 -0.214 3.748 3.960 0.003 0.000 0.217 500 G C 1.663 176.590 174.900 0.045 0.000 1.158 500 G CA 1.350 46.470 45.100 0.034 0.000 0.771 500 G HN 0.259 nan 8.290 nan 0.000 0.545 501 T N 0.443 114.924 114.554 -0.121 0.000 2.708 501 T HA -0.152 4.200 4.350 0.003 0.000 0.266 501 T C 2.345 177.037 174.700 -0.013 0.000 1.037 501 T CA 1.718 63.813 62.100 -0.008 0.000 1.146 501 T CB -0.191 68.676 68.868 -0.001 0.000 0.865 501 T HN 0.341 nan 8.240 nan 0.000 0.435 502 Q N 0.372 120.109 119.800 -0.104 0.000 2.061 502 Q HA -0.065 4.277 4.340 0.003 0.000 0.204 502 Q C 1.819 177.579 176.000 -0.398 0.000 0.984 502 Q CA 1.801 57.384 55.803 -0.368 0.000 0.846 502 Q CB -0.661 27.586 28.738 -0.818 0.000 0.902 502 Q HN 0.553 nan 8.270 nan 0.000 0.421 503 F N -0.018 119.829 119.950 -0.170 0.000 2.234 503 F HA -0.022 4.507 4.527 0.003 0.000 0.299 503 F C 2.473 178.343 175.800 0.116 0.000 1.087 503 F CA 1.350 59.312 58.000 -0.062 0.000 1.340 503 F CB -0.268 38.629 39.000 -0.172 0.000 1.031 503 F HN 0.110 nan 8.300 nan 0.000 0.500 504 R N 0.820 121.457 120.500 0.228 0.000 2.096 504 R HA -0.168 4.174 4.340 0.003 0.000 0.235 504 R C 2.030 178.379 176.300 0.082 0.000 1.127 504 R CA 1.540 57.745 56.100 0.174 0.000 0.968 504 R CB -0.111 30.276 30.300 0.145 0.000 0.861 504 R HN 0.188 nan 8.270 nan 0.000 0.440 505 K N 0.202 120.623 120.400 0.034 0.000 2.097 505 K HA -0.075 4.246 4.320 0.003 0.000 0.205 505 K C 2.040 178.653 176.600 0.021 0.000 1.050 505 K CA 1.180 57.472 56.287 0.007 0.000 0.938 505 K CB -0.056 32.419 32.500 -0.041 0.000 0.718 505 K HN 0.206 nan 8.250 nan 0.000 0.442 506 L N 0.483 121.705 121.223 -0.002 0.000 2.201 506 L HA -0.129 4.212 4.340 0.003 0.000 0.212 506 L C 2.667 179.633 176.870 0.161 0.000 1.105 506 L CA 0.989 55.871 54.840 0.071 0.000 0.775 506 L CB -0.292 41.783 42.059 0.028 0.000 0.913 506 L HN 0.211 nan 8.230 nan 0.000 0.440 507 R N 0.197 120.678 120.500 -0.032 0.000 2.052 507 R HA -0.105 4.236 4.340 0.003 0.000 0.224 507 R C 1.733 177.844 176.300 -0.316 0.000 1.149 507 R CA 1.445 57.182 56.100 -0.606 0.000 0.962 507 R CB 0.024 29.729 30.300 -0.992 0.000 0.856 507 R HN 0.177 nan 8.270 nan 0.000 0.433 508 D N -0.450 119.904 120.400 -0.076 0.000 2.183 508 D HA -0.042 4.600 4.640 0.003 0.000 0.203 508 D C 1.234 177.659 176.300 0.208 0.000 0.969 508 D CA 1.314 55.357 54.000 0.071 0.000 0.842 508 D CB -0.129 40.679 40.800 0.013 0.000 0.957 508 D HN 0.488 nan 8.370 nan 0.000 0.484 509 G N -0.258 108.679 108.800 0.230 0.000 3.448 509 G HA2 0.011 3.973 3.960 0.003 0.000 0.261 509 G HA3 0.011 3.973 3.960 0.003 0.000 0.261 509 G C -0.306 174.928 174.900 0.556 0.000 1.173 509 G CA -0.267 45.052 45.100 0.365 0.000 0.835 509 G HN -0.016 nan 8.290 nan 0.000 0.534 510 D N -0.138 120.529 120.400 0.444 0.000 2.414 510 D HA 0.223 4.865 4.640 0.003 0.000 0.232 510 D C 1.400 177.535 176.300 -0.275 0.000 1.070 510 D CA -0.817 53.316 54.000 0.221 0.000 0.839 510 D CB 1.320 42.376 40.800 0.427 0.000 1.079 510 D HN 0.027 nan 8.370 nan 0.000 0.521 511 R N 2.635 122.616 120.500 -0.865 0.000 2.159 511 R HA -0.072 4.270 4.340 0.003 0.000 0.237 511 R C 0.621 176.338 176.300 -0.972 0.000 1.131 511 R CA 1.347 56.560 56.100 -1.479 0.000 0.982 511 R CB -0.050 29.436 30.300 -1.357 0.000 0.868 511 R HN 0.392 nan 8.270 nan 0.000 0.453 512 F N -0.665 119.086 119.950 -0.332 0.000 2.684 512 F HA 0.168 4.696 4.527 0.002 0.000 0.298 512 F C 0.218 175.992 175.800 -0.044 0.000 1.120 512 F CA -0.876 57.005 58.000 -0.198 0.000 1.332 512 F CB 0.031 38.891 39.000 -0.233 0.000 0.986 512 F HN 0.089 nan 8.300 nan 0.000 0.524 513 W N 3.437 124.714 121.300 -0.039 0.000 2.347 513 W HA -0.139 4.522 4.660 0.002 0.000 0.333 513 W C 1.347 177.880 176.519 0.023 0.000 1.383 513 W CA -0.528 56.808 57.345 -0.016 0.000 1.283 513 W CB 0.437 29.806 29.460 -0.153 0.000 1.253 513 W HN 0.554 nan 8.180 nan 0.000 0.563 514 W N 4.826 125.672 121.300 -0.757 0.000 2.341 514 W HA -0.224 4.438 4.660 0.003 0.000 0.283 514 W C 0.549 176.985 176.519 -0.138 0.000 1.215 514 W CA 1.543 58.729 57.345 -0.264 0.000 1.211 514 W CB -0.677 28.577 29.460 -0.344 0.000 1.131 514 W HN 0.470 nan 8.180 nan 0.000 0.552 515 E N 0.540 120.029 120.200 -1.185 0.000 2.474 515 E HA -0.067 4.285 4.350 0.003 0.000 0.194 515 E C 0.310 176.872 176.600 -0.064 0.000 1.041 515 E CA -0.286 55.628 56.400 -0.810 0.000 0.874 515 E CB -0.206 28.884 29.700 -1.016 0.000 0.914 515 E HN 0.039 nan 8.360 nan 0.000 0.498 516 N N 2.583 121.348 118.700 0.109 0.000 2.458 516 N HA -0.103 4.639 4.740 0.003 0.000 0.258 516 N C -0.194 175.375 175.510 0.098 0.000 1.219 516 N CA 0.176 53.377 53.050 0.251 0.000 0.902 516 N CB 0.611 39.220 38.487 0.204 0.000 1.076 516 N HN -0.076 nan 8.380 nan 0.000 0.455 517 E N 2.420 122.674 120.200 0.089 0.000 2.442 517 E HA 0.107 4.458 4.350 0.003 0.000 0.262 517 E C 0.835 177.432 176.600 -0.004 0.000 1.004 517 E CA 1.242 57.663 56.400 0.034 0.000 0.928 517 E CB 0.115 29.829 29.700 0.024 0.000 0.937 517 E HN 0.843 nan 8.360 nan 0.000 0.446 518 G N 2.851 111.639 108.800 -0.019 0.000 2.234 518 G HA2 -0.300 3.662 3.960 0.003 0.000 0.235 518 G HA3 -0.300 3.662 3.960 0.003 0.000 0.235 518 G C 0.949 175.793 174.900 -0.093 0.000 0.997 518 G CA 0.267 45.336 45.100 -0.052 0.000 0.623 518 G HN 0.453 nan 8.290 nan 0.000 0.514 519 V N -0.231 119.622 119.914 -0.102 0.000 2.273 519 V HA 0.381 4.503 4.120 0.003 0.000 0.242 519 V C 1.249 177.097 176.094 -0.411 0.000 1.035 519 V CA 1.901 64.070 62.300 -0.218 0.000 1.013 519 V CB -0.388 31.348 31.823 -0.144 0.000 0.652 519 V HN 0.256 nan 8.190 nan 0.000 0.452 520 F N -0.509 119.431 119.950 -0.017 0.000 2.611 520 F HA 0.565 5.094 4.527 0.004 0.000 0.324 520 F C 0.623 176.370 175.800 -0.088 0.000 1.061 520 F CA -0.816 57.146 58.000 -0.064 0.000 0.954 520 F CB 1.520 40.519 39.000 -0.001 0.000 1.301 520 F HN -0.031 nan 8.300 nan 0.000 0.482 521 S N 1.249 116.988 115.700 0.066 0.000 2.624 521 S HA 0.185 4.656 4.470 0.003 0.000 0.263 521 S C 1.091 175.705 174.600 0.023 0.000 1.287 521 S CA -0.634 57.566 58.200 -0.001 0.000 0.990 521 S CB 0.736 63.894 63.200 -0.070 0.000 0.950 521 S HN 0.920 nan 8.310 nan 0.000 0.561 522 M N 1.062 120.670 119.600 0.013 0.000 2.213 522 M HA -0.164 4.318 4.480 0.003 0.000 0.263 522 M C 2.079 178.391 176.300 0.020 0.000 1.062 522 M CA 1.487 56.802 55.300 0.025 0.000 1.105 522 M CB -0.350 32.261 32.600 0.018 0.000 1.385 522 M HN 0.840 nan 8.290 nan 0.000 0.417 523 Q N -0.318 119.476 119.800 -0.010 0.000 2.187 523 Q HA -0.153 4.189 4.340 0.003 0.000 0.199 523 Q C 1.653 177.629 176.000 -0.040 0.000 0.957 523 Q CA 1.268 57.064 55.803 -0.012 0.000 0.857 523 Q CB -0.724 28.002 28.738 -0.019 0.000 0.929 523 Q HN 0.673 nan 8.270 nan 0.000 0.453 524 Q N 0.663 120.373 119.800 -0.150 0.000 2.172 524 Q HA 0.006 4.348 4.340 0.003 0.000 0.200 524 Q C 2.224 178.168 176.000 -0.094 0.000 0.964 524 Q CA 0.777 56.371 55.803 -0.349 0.000 0.855 524 Q CB 0.044 28.386 28.738 -0.661 0.000 0.918 524 Q HN 0.370 nan 8.270 nan 0.000 0.444 525 R N 0.364 120.882 120.500 0.030 0.000 2.092 525 R HA -0.121 4.221 4.340 0.003 0.000 0.231 525 R C 2.348 178.758 176.300 0.183 0.000 1.119 525 R CA 0.921 57.139 56.100 0.196 0.000 0.970 525 R CB -0.183 30.256 30.300 0.230 0.000 0.864 525 R HN 0.253 nan 8.270 nan 0.000 0.440 526 Q N 1.068 120.935 119.800 0.112 0.000 2.084 526 Q HA -0.140 4.202 4.340 0.003 0.000 0.202 526 Q C 1.882 177.929 176.000 0.079 0.000 0.978 526 Q CA 2.068 57.927 55.803 0.094 0.000 0.844 526 Q CB -0.055 28.724 28.738 0.068 0.000 0.898 526 Q HN 0.328 nan 8.270 nan 0.000 0.426 527 A N 0.770 123.651 122.820 0.102 0.000 1.898 527 A HA -0.083 4.239 4.320 0.003 0.000 0.216 527 A C 2.311 179.914 177.584 0.032 0.000 1.181 527 A CA 1.016 53.123 52.037 0.117 0.000 0.620 527 A CB -0.651 18.523 19.000 0.291 0.000 0.819 527 A HN 0.410 nan 8.150 nan 0.000 0.442 528 L N -0.652 120.570 121.223 -0.002 0.000 2.083 528 L HA -0.183 4.159 4.340 0.003 0.000 0.209 528 L C 2.958 179.668 176.870 -0.267 0.000 1.083 528 L CA 0.955 55.665 54.840 -0.216 0.000 0.752 528 L CB -0.504 41.297 42.059 -0.431 0.000 0.899 528 L HN 0.434 nan 8.230 nan 0.000 0.433 529 A N -0.789 121.952 122.820 -0.131 0.000 2.186 529 A HA -0.170 4.152 4.320 0.003 0.000 0.219 529 A C 1.934 179.490 177.584 -0.045 0.000 1.159 529 A CA 1.124 53.130 52.037 -0.051 0.000 0.680 529 A CB -0.206 18.860 19.000 0.109 0.000 0.787 529 A HN 0.436 nan 8.150 nan 0.000 0.467 530 Q N -0.450 119.316 119.800 -0.056 0.000 2.319 530 Q HA 0.197 4.539 4.340 0.003 0.000 0.202 530 Q C 0.526 176.480 176.000 -0.076 0.000 0.896 530 Q CA -0.072 55.703 55.803 -0.046 0.000 0.942 530 Q CB -0.606 28.116 28.738 -0.027 0.000 1.083 530 Q HN 0.875 nan 8.270 nan 0.000 0.510 531 I N -0.939 119.559 120.570 -0.120 0.000 2.764 531 I HA 0.485 4.657 4.170 0.003 0.000 0.294 531 I C 0.147 176.200 176.117 -0.107 0.000 1.045 531 I CA -0.420 60.802 61.300 -0.130 0.000 1.340 531 I CB 1.341 39.234 38.000 -0.178 0.000 1.436 531 I HN -0.044 nan 8.210 nan 0.000 0.567 532 S N 3.744 119.385 115.700 -0.099 0.000 2.552 532 S HA 0.360 4.831 4.470 0.003 0.000 0.272 532 S C 0.120 174.663 174.600 -0.096 0.000 1.150 532 S CA -0.794 57.351 58.200 -0.092 0.000 0.849 532 S CB 1.122 64.268 63.200 -0.090 0.000 1.113 532 S HN 0.882 nan 8.310 nan 0.000 0.458 533 L N 1.873 123.030 121.223 -0.110 0.000 2.042 533 L HA 0.208 4.550 4.340 0.003 0.000 0.210 533 L C -1.099 175.711 176.870 -0.099 0.000 1.076 533 L CA 1.784 56.561 54.840 -0.106 0.000 0.749 533 L CB -1.761 40.208 42.059 -0.149 0.000 0.893 533 L HN 0.632 nan 8.230 nan 0.000 0.432 534 P HA -0.191 nan 4.420 nan 0.000 0.215 534 P C 1.577 178.844 177.300 -0.056 0.000 1.157 534 P CA 1.394 64.442 63.100 -0.086 0.000 0.868 534 P CB -0.047 31.587 31.700 -0.111 0.000 0.788 535 R N 0.073 120.535 120.500 -0.063 0.000 2.096 535 R HA -0.061 4.281 4.340 0.003 0.000 0.235 535 R C 2.165 178.433 176.300 -0.053 0.000 1.127 535 R CA 1.443 57.511 56.100 -0.054 0.000 0.968 535 R CB -1.510 28.753 30.300 -0.062 0.000 0.861 535 R HN 0.134 nan 8.270 nan 0.000 0.440 536 I N -0.044 120.488 120.570 -0.062 0.000 2.226 536 I HA -0.276 3.895 4.170 0.003 0.000 0.245 536 I C 2.040 178.131 176.117 -0.043 0.000 1.100 536 I CA 1.355 62.620 61.300 -0.058 0.000 1.374 536 I CB -0.280 37.683 38.000 -0.061 0.000 1.057 536 I HN 0.157 nan 8.210 nan 0.000 0.413 537 I N 0.190 120.738 120.570 -0.037 0.000 2.208 537 I HA -0.338 3.834 4.170 0.003 0.000 0.245 537 I C 2.618 178.728 176.117 -0.011 0.000 1.097 537 I CA 1.251 62.539 61.300 -0.020 0.000 1.363 537 I CB -0.494 37.502 38.000 -0.007 0.000 1.051 537 I HN 0.346 nan 8.210 nan 0.000 0.413 538 c N 0.633 119.227 118.600 -0.010 0.000 2.419 538 c HA -0.147 4.425 4.570 0.003 0.000 0.281 538 c C 2.214 176.295 174.090 -0.014 0.000 1.336 538 c CA 0.724 57.051 56.329 -0.003 0.000 1.770 538 c CB -1.068 41.440 42.510 -0.003 0.000 1.929 538 c HN 0.520 nan 8.230 nan 0.000 0.509 539 D N 0.284 120.668 120.400 -0.027 0.000 2.323 539 D HA -0.009 4.633 4.640 0.003 0.000 0.209 539 D C 1.175 177.457 176.300 -0.029 0.000 0.973 539 D CA 0.856 54.837 54.000 -0.033 0.000 0.874 539 D CB -0.341 40.430 40.800 -0.047 0.000 0.930 539 D HN 0.565 nan 8.370 nan 0.000 0.521 540 N N -0.024 118.659 118.700 -0.027 0.000 2.194 540 N HA 0.023 4.765 4.740 0.003 0.000 0.231 540 N C 0.006 175.501 175.510 -0.024 0.000 1.247 540 N CA 0.169 53.203 53.050 -0.026 0.000 0.884 540 N CB 1.848 40.317 38.487 -0.030 0.000 1.146 540 N HN 0.162 nan 8.380 nan 0.000 0.516 541 T N -4.900 109.642 114.554 -0.020 0.000 2.841 541 T HA 0.479 4.831 4.350 0.003 0.000 0.296 541 T C 0.995 175.686 174.700 -0.014 0.000 1.166 541 T CA -0.614 61.474 62.100 -0.020 0.000 1.007 541 T CB 1.663 70.518 68.868 -0.021 0.000 1.253 541 T HN -0.108 nan 8.240 nan 0.000 0.511 542 G N -0.000 108.789 108.800 -0.019 0.000 2.744 542 G HA2 0.214 4.176 3.960 0.003 0.000 0.211 542 G HA3 0.214 4.176 3.960 0.003 0.000 0.211 542 G C 0.547 175.443 174.900 -0.008 0.000 1.143 542 G CA -0.233 44.859 45.100 -0.014 0.000 0.788 542 G HN 0.798 nan 8.290 nan 0.000 0.534 543 I N 2.279 122.845 120.570 -0.006 0.000 2.587 543 I HA 0.060 4.232 4.170 0.003 0.000 0.284 543 I C 1.505 177.654 176.117 0.054 0.000 1.134 543 I CA 0.188 61.499 61.300 0.019 0.000 1.410 543 I CB 1.248 39.263 38.000 0.024 0.000 1.392 543 I HN 0.056 nan 8.210 nan 0.000 0.545 544 T N -0.360 114.239 114.554 0.076 0.000 3.054 544 T HA 0.124 4.476 4.350 0.003 0.000 0.255 544 T C 0.586 175.359 174.700 0.122 0.000 1.035 544 T CA -0.121 62.026 62.100 0.078 0.000 0.941 544 T CB 0.032 68.935 68.868 0.058 0.000 1.026 544 T HN 0.487 nan 8.240 nan 0.000 0.533 545 T N 3.012 117.685 114.554 0.199 0.000 2.815 545 T HA 0.664 5.016 4.350 0.003 0.000 0.289 545 T C -0.394 174.543 174.700 0.395 0.000 1.000 545 T CA -0.629 61.636 62.100 0.276 0.000 0.958 545 T CB 1.685 70.743 68.868 0.317 0.000 0.944 545 T HN 0.368 nan 8.240 nan 0.000 0.442 546 V N 0.471 120.579 119.914 0.323 0.000 3.102 546 V HA 0.759 4.881 4.120 0.003 0.000 0.312 546 V C 0.155 176.242 176.094 -0.012 0.000 1.135 546 V CA -1.221 61.243 62.300 0.274 0.000 1.022 546 V CB 1.840 33.722 31.823 0.099 0.000 1.056 546 V HN 0.724 nan 8.190 nan 0.000 0.436 547 S N 1.641 117.102 115.700 -0.399 0.000 2.558 547 S HA 0.197 4.669 4.470 0.003 0.000 0.288 547 S C 0.124 174.453 174.600 -0.451 0.000 1.318 547 S CA -0.299 57.357 58.200 -0.907 0.000 1.056 547 S CB -0.088 62.705 63.200 -0.678 0.000 0.853 547 S HN 0.722 nan 8.310 nan 0.000 0.505 548 K N 2.548 122.694 120.400 -0.423 0.000 2.326 548 K HA 0.100 4.422 4.320 0.003 0.000 0.275 548 K C 0.050 176.527 176.600 -0.205 0.000 1.018 548 K CA -0.168 55.981 56.287 -0.230 0.000 0.962 548 K CB 0.315 32.712 32.500 -0.172 0.000 0.953 548 K HN 0.581 nan 8.250 nan 0.000 0.475 549 N N 1.832 120.445 118.700 -0.145 0.000 2.454 549 N HA -0.077 4.665 4.740 0.003 0.000 0.254 549 N C -0.213 175.241 175.510 -0.093 0.000 1.228 549 N CA -0.136 52.840 53.050 -0.124 0.000 0.900 549 N CB 0.333 38.770 38.487 -0.084 0.000 1.089 549 N HN 0.402 nan 8.380 nan 0.000 0.449 550 N N 2.330 120.986 118.700 -0.073 0.000 2.444 550 N HA 0.058 4.800 4.740 0.003 0.000 0.271 550 N C 0.676 176.089 175.510 -0.161 0.000 1.069 550 N CA -0.057 52.944 53.050 -0.083 0.000 0.965 550 N CB 0.719 39.215 38.487 0.016 0.000 1.092 550 N HN 0.613 nan 8.380 nan 0.000 0.476 551 I N 3.339 123.722 120.570 -0.311 0.000 2.530 551 I HA -0.237 3.935 4.170 0.003 0.000 0.257 551 I C 0.810 176.711 176.117 -0.360 0.000 1.179 551 I CA 1.246 62.305 61.300 -0.402 0.000 1.440 551 I CB 0.015 37.703 38.000 -0.518 0.000 1.087 551 I HN 0.503 nan 8.210 nan 0.000 0.440 552 F N -0.674 119.286 119.950 0.016 0.000 2.615 552 F HA -0.071 4.457 4.527 0.003 0.000 0.297 552 F C 2.259 178.068 175.800 0.015 0.000 1.124 552 F CA 0.454 58.480 58.000 0.043 0.000 1.451 552 F CB -0.055 38.994 39.000 0.082 0.000 1.103 552 F HN 0.071 nan 8.300 nan 0.000 0.569 553 M N -0.864 118.800 119.600 0.107 0.000 2.556 553 M HA 0.077 4.559 4.480 0.003 0.000 0.259 553 M C 0.864 177.169 176.300 0.008 0.000 1.175 553 M CA 0.525 55.859 55.300 0.057 0.000 1.202 553 M CB 0.241 32.862 32.600 0.035 0.000 1.298 553 M HN -0.225 nan 8.290 nan 0.000 0.492 554 S N 2.531 118.198 115.700 -0.055 0.000 2.558 554 S HA -0.013 4.459 4.470 0.003 0.000 0.291 554 S C 0.318 174.891 174.600 -0.044 0.000 1.306 554 S CA 0.496 58.636 58.200 -0.101 0.000 1.056 554 S CB 0.092 63.138 63.200 -0.257 0.000 0.836 554 S HN 0.667 nan 8.310 nan 0.000 0.504 555 N N -0.781 117.940 118.700 0.034 0.000 1.975 555 N HA 0.002 4.744 4.740 0.003 0.000 0.220 555 N C -0.848 174.787 175.510 0.208 0.000 1.413 555 N CA -0.288 52.836 53.050 0.123 0.000 0.722 555 N CB 0.154 38.682 38.487 0.068 0.000 1.151 555 N HN 0.305 nan 8.380 nan 0.000 0.557 556 S N 0.444 116.304 115.700 0.267 0.000 2.707 556 S HA 0.451 4.923 4.470 0.003 0.000 0.312 556 S C -1.719 173.095 174.600 0.357 0.000 1.116 556 S CA -0.567 57.777 58.200 0.240 0.000 1.078 556 S CB 0.325 63.593 63.200 0.114 0.000 0.997 556 S HN 0.287 nan 8.310 nan 0.000 0.477 557 Y N 6.882 127.191 120.300 0.015 0.000 2.342 557 Y HA 0.578 5.130 4.550 0.003 0.000 0.334 557 Y C -1.253 174.538 175.900 -0.182 0.000 1.067 557 Y CA -1.721 56.173 58.100 -0.344 0.000 1.128 557 Y CB 1.410 39.205 38.460 -1.107 0.000 1.200 557 Y HN 0.572 nan 8.280 nan 0.000 0.464 558 P HA 0.002 nan 4.420 nan 0.000 0.240 558 P C 1.181 178.322 177.300 -0.265 0.000 1.190 558 P CA 0.535 63.035 63.100 -1.000 0.000 0.781 558 P CB 0.227 31.328 31.700 -0.999 0.000 0.931 559 R N 1.233 121.667 120.500 -0.110 0.000 2.119 559 R HA -0.145 4.197 4.340 0.003 0.000 0.246 559 R C 0.209 176.525 176.300 0.028 0.000 1.146 559 R CA 1.851 57.934 56.100 -0.028 0.000 0.962 559 R CB -0.252 30.042 30.300 -0.010 0.000 0.863 559 R HN 0.089 nan 8.270 nan 0.000 0.442 560 D N -0.860 119.623 120.400 0.138 0.000 2.587 560 D HA 0.155 4.797 4.640 0.003 0.000 0.233 560 D C -0.906 175.243 176.300 -0.251 0.000 1.213 560 D CA 0.259 54.244 54.000 -0.024 0.000 0.827 560 D CB -0.040 40.716 40.800 -0.072 0.000 1.006 560 D HN 0.047 nan 8.370 nan 0.000 0.490 561 F N -0.022 119.863 119.950 -0.109 0.000 2.603 561 F HA 0.522 5.051 4.527 0.003 0.000 0.317 561 F C 0.141 175.894 175.800 -0.078 0.000 1.066 561 F CA -1.260 56.686 58.000 -0.089 0.000 0.941 561 F CB 2.010 40.955 39.000 -0.093 0.000 1.291 561 F HN -0.260 nan 8.300 nan 0.000 0.472 562 V N -1.065 118.915 119.914 0.110 0.000 3.188 562 V HA 0.605 4.726 4.120 0.003 0.000 0.305 562 V C -1.188 174.958 176.094 0.087 0.000 1.232 562 V CA -1.191 61.145 62.300 0.059 0.000 1.043 562 V CB 1.749 33.573 31.823 0.002 0.000 1.068 562 V HN 0.650 nan 8.190 nan 0.000 0.439 563 N N 0.106 118.843 118.700 0.061 0.000 2.525 563 N HA 0.274 5.016 4.740 0.003 0.000 0.271 563 N C 0.999 176.536 175.510 0.045 0.000 1.194 563 N CA -0.152 52.936 53.050 0.064 0.000 0.964 563 N CB 1.204 39.718 38.487 0.046 0.000 1.126 563 N HN 0.904 nan 8.380 nan 0.000 0.452 564 c N 0.240 118.870 118.600 0.050 0.000 2.411 564 c HA -0.138 4.434 4.570 0.003 0.000 0.279 564 c C 2.605 176.703 174.090 0.013 0.000 1.288 564 c CA 1.370 57.716 56.329 0.029 0.000 1.764 564 c CB -1.254 41.274 42.510 0.031 0.000 1.974 564 c HN 0.870 nan 8.230 nan 0.000 0.498 565 S N 0.510 116.220 115.700 0.015 0.000 2.547 565 S HA -0.127 4.345 4.470 0.003 0.000 0.235 565 S C 1.406 176.007 174.600 0.002 0.000 0.980 565 S CA 1.666 59.871 58.200 0.007 0.000 0.941 565 S CB -0.776 62.430 63.200 0.010 0.000 0.763 565 S HN 0.793 nan 8.310 nan 0.000 0.532 566 T N -0.691 113.865 114.554 0.002 0.000 3.060 566 T HA 0.410 4.762 4.350 0.003 0.000 0.249 566 T C 0.343 175.037 174.700 -0.010 0.000 1.079 566 T CA -0.456 61.642 62.100 -0.003 0.000 1.013 566 T CB -0.408 68.458 68.868 -0.002 0.000 0.975 566 T HN 0.353 nan 8.240 nan 0.000 0.518 567 L N 3.304 124.520 121.223 -0.012 0.000 2.282 567 L HA 0.497 4.839 4.340 0.003 0.000 0.288 567 L C -2.237 174.619 176.870 -0.022 0.000 1.033 567 L CA -2.477 52.350 54.840 -0.021 0.000 0.807 567 L CB 1.111 43.155 42.059 -0.026 0.000 1.209 567 L HN -0.002 nan 8.230 nan 0.000 0.423 568 P HA 0.188 nan 4.420 nan 0.000 0.276 568 P C -0.477 176.802 177.300 -0.035 0.000 1.235 568 P CA -0.283 62.803 63.100 -0.024 0.000 0.772 568 P CB 1.391 33.079 31.700 -0.020 0.000 0.871 569 A N 3.958 126.756 122.820 -0.036 0.000 2.327 569 A HA 0.265 4.587 4.320 0.003 0.000 0.255 569 A C 0.121 177.669 177.584 -0.060 0.000 1.099 569 A CA -0.545 51.461 52.037 -0.051 0.000 0.801 569 A CB -0.147 18.823 19.000 -0.049 0.000 1.062 569 A HN 0.643 nan 8.150 nan 0.000 0.496 570 L N 1.096 122.267 121.223 -0.087 0.000 2.410 570 L HA 0.191 4.533 4.340 0.003 0.000 0.273 570 L C 0.151 176.964 176.870 -0.095 0.000 1.152 570 L CA 0.085 54.860 54.840 -0.108 0.000 0.855 570 L CB 0.070 42.024 42.059 -0.176 0.000 1.129 570 L HN 0.678 nan 8.230 nan 0.000 0.463 571 N N 5.096 123.769 118.700 -0.045 0.000 2.437 571 N HA 0.164 4.906 4.740 0.003 0.000 0.243 571 N C 0.075 175.610 175.510 0.042 0.000 1.041 571 N CA -0.068 52.983 53.050 0.002 0.000 0.940 571 N CB 0.551 39.064 38.487 0.043 0.000 1.133 571 N HN 0.783 nan 8.380 nan 0.000 0.506 572 L N 2.569 123.784 121.223 -0.013 0.000 2.653 572 L HA 0.207 4.549 4.340 0.003 0.000 0.232 572 L C 1.915 178.936 176.870 0.251 0.000 1.169 572 L CA -0.134 54.731 54.840 0.042 0.000 0.951 572 L CB -0.087 41.858 42.059 -0.189 0.000 1.181 572 L HN 0.515 nan 8.230 nan 0.000 0.460 573 A N 0.461 123.391 122.820 0.184 0.000 1.933 573 A HA -0.194 4.128 4.320 0.003 0.000 0.218 573 A C 2.437 180.120 177.584 0.165 0.000 1.175 573 A CA 1.952 54.069 52.037 0.133 0.000 0.628 573 A CB -0.385 18.661 19.000 0.077 0.000 0.814 573 A HN 0.515 nan 8.150 nan 0.000 0.444 574 S N -2.293 113.544 115.700 0.227 0.000 2.555 574 S HA -0.076 4.395 4.470 0.003 0.000 0.230 574 S C 1.347 175.973 174.600 0.043 0.000 0.978 574 S CA 0.116 58.371 58.200 0.091 0.000 0.934 574 S CB -0.536 62.659 63.200 -0.009 0.000 0.766 574 S HN 0.722 nan 8.310 nan 0.000 0.533 575 W N 2.008 123.337 121.300 0.048 0.000 3.256 575 W HA 0.327 4.989 4.660 0.003 0.000 0.269 575 W C 0.918 177.422 176.519 -0.025 0.000 1.310 575 W CA -0.688 56.708 57.345 0.086 0.000 1.673 575 W CB 0.020 29.549 29.460 0.115 0.000 1.115 575 W HN 0.251 nan 8.180 nan 0.000 0.686 576 R N 2.070 122.633 120.500 0.107 0.000 2.401 576 R HA -0.035 4.307 4.340 0.003 0.000 0.299 576 R C 1.063 177.333 176.300 -0.050 0.000 1.064 576 R CA 0.714 56.788 56.100 -0.044 0.000 1.000 576 R CB 0.585 30.868 30.300 -0.029 0.000 0.973 576 R HN 0.048 nan 8.270 nan 0.000 0.438 577 E N 3.794 123.914 120.200 -0.133 0.000 2.170 577 E HA 0.067 4.419 4.350 0.003 0.000 0.191 577 E C 0.047 176.626 176.600 -0.034 0.000 0.981 577 E CA 0.813 57.190 56.400 -0.038 0.000 0.830 577 E CB 0.161 29.841 29.700 -0.033 0.000 0.775 577 E HN 0.842 nan 8.360 nan 0.000 0.470 578 A N 0.000 122.775 122.820 -0.076 0.000 2.254 578 A HA 0.000 4.322 4.320 0.003 0.000 0.244 578 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 578 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486