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 1dnw_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 0.000 176.086 176.094 -0.013 0.000 1.182 113 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 113 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 114 N N 2.539 121.228 118.700 -0.019 0.000 2.415 114 N HA 0.172 4.914 4.740 0.003 0.000 0.246 114 N C 1.041 176.485 175.510 -0.109 0.000 1.078 114 N CA -0.159 52.882 53.050 -0.016 0.000 0.942 114 N CB 1.415 39.909 38.487 0.011 0.000 1.140 114 N HN 0.830 nan 8.380 nan 0.000 0.501 115 c N 2.212 120.637 118.600 -0.292 0.000 2.419 115 c HA -0.050 4.521 4.570 0.003 0.000 0.283 115 c C 2.176 176.021 174.090 -0.408 0.000 1.373 115 c CA 0.209 56.198 56.329 -0.567 0.000 1.781 115 c CB -0.883 40.775 42.510 -1.421 0.000 1.886 115 c HN 0.753 nan 8.230 nan 0.000 0.520 116 E N 1.304 121.400 120.200 -0.174 0.000 2.318 116 E HA -0.082 4.270 4.350 0.003 0.000 0.193 116 E C 2.025 178.624 176.600 -0.001 0.000 0.998 116 E CA 1.637 58.041 56.400 0.007 0.000 0.859 116 E CB -0.111 29.689 29.700 0.165 0.000 0.812 116 E HN 0.693 nan 8.360 nan 0.000 0.492 117 T N -3.404 111.140 114.554 -0.016 0.000 3.003 117 T HA 0.301 4.653 4.350 0.003 0.000 0.261 117 T C 0.589 175.277 174.700 -0.021 0.000 1.003 117 T CA -0.017 62.078 62.100 -0.009 0.000 0.917 117 T CB 0.239 69.108 68.868 0.002 0.000 1.084 117 T HN 0.007 nan 8.240 nan 0.000 0.522 118 S N -1.152 114.523 115.700 -0.040 0.000 2.566 118 S HA 0.537 5.009 4.470 0.003 0.000 0.298 118 S C 0.166 174.738 174.600 -0.046 0.000 1.083 118 S CA -0.716 57.462 58.200 -0.037 0.000 0.978 118 S CB 1.472 64.652 63.200 -0.033 0.000 1.073 118 S HN 0.346 nan 8.310 nan 0.000 0.491 119 c N 2.807 121.388 118.600 -0.032 0.000 2.884 119 c HA 0.400 4.971 4.570 0.003 0.000 0.287 119 c C 0.175 174.253 174.090 -0.020 0.000 1.310 119 c CA -0.421 55.890 56.329 -0.031 0.000 1.725 119 c CB -1.070 41.424 42.510 -0.027 0.000 2.060 119 c HN 0.632 nan 8.230 nan 0.000 0.618 120 V N 2.193 122.097 119.914 -0.017 0.000 2.508 120 V HA 0.064 4.186 4.120 0.003 0.000 0.281 120 V C 0.451 176.550 176.094 0.008 0.000 1.041 120 V CA 0.376 62.674 62.300 -0.004 0.000 1.016 120 V CB 0.832 32.652 31.823 -0.004 0.000 0.984 120 V HN 0.500 nan 8.190 nan 0.000 0.478 121 Q N 4.904 124.721 119.800 0.028 0.000 2.402 121 Q HA 0.243 4.584 4.340 0.003 0.000 0.238 121 Q C -0.799 175.229 176.000 0.047 0.000 1.126 121 Q CA -0.195 55.645 55.803 0.061 0.000 0.904 121 Q CB 0.266 29.059 28.738 0.093 0.000 1.357 121 Q HN 0.659 nan 8.270 nan 0.000 0.491 122 Q N 3.425 123.249 119.800 0.040 0.000 2.340 122 Q HA 0.415 4.757 4.340 0.003 0.000 0.276 122 Q C -2.632 173.389 176.000 0.034 0.000 1.048 122 Q CA -2.142 53.678 55.803 0.028 0.000 0.832 122 Q CB 1.933 30.680 28.738 0.016 0.000 1.373 122 Q HN 0.515 nan 8.270 nan 0.000 0.409 123 P HA -0.027 nan 4.420 nan 0.000 0.261 123 P C -1.805 175.525 177.300 0.049 0.000 1.173 123 P CA -0.277 62.848 63.100 0.042 0.000 0.760 123 P CB 0.229 31.946 31.700 0.028 0.000 0.783 124 P HA 0.136 nan 4.420 nan 0.000 0.263 124 P C -0.799 176.584 177.300 0.138 0.000 1.448 124 P CA 0.021 63.190 63.100 0.114 0.000 0.983 124 P CB 0.054 31.846 31.700 0.153 0.000 1.481 125 c N 0.499 119.145 118.600 0.076 0.000 2.463 125 c HA 0.482 5.054 4.570 0.003 0.000 0.380 125 c C 0.339 174.576 174.090 0.246 0.000 1.264 125 c CA -0.398 55.973 56.329 0.070 0.000 2.161 125 c CB -0.739 41.733 42.510 -0.063 0.000 2.515 125 c HN 0.297 nan 8.230 nan 0.000 0.565 126 F N 4.602 124.637 119.950 0.140 0.000 2.627 126 F HA 0.354 4.883 4.527 0.003 0.000 0.344 126 F C -2.350 173.449 175.800 -0.002 0.000 1.505 126 F CA -2.980 55.063 58.000 0.072 0.000 1.111 126 F CB 0.302 39.360 39.000 0.097 0.000 1.585 126 F HN 0.417 nan 8.300 nan 0.000 0.582 127 P HA 0.039 nan 4.420 nan 0.000 0.266 127 P C -0.493 176.636 177.300 -0.285 0.000 1.195 127 P CA -0.041 62.998 63.100 -0.101 0.000 0.768 127 P CB 1.338 33.006 31.700 -0.053 0.000 0.838 128 L N 3.517 124.575 121.223 -0.275 0.000 2.319 128 L HA 0.214 4.555 4.340 0.003 0.000 0.280 128 L C 1.328 178.088 176.870 -0.183 0.000 1.099 128 L CA 0.357 55.013 54.840 -0.307 0.000 0.828 128 L CB -0.316 41.588 42.059 -0.258 0.000 1.150 128 L HN 0.263 nan 8.230 nan 0.000 0.442 129 K N 3.232 123.529 120.400 -0.172 0.000 2.219 129 K HA 0.393 4.715 4.320 0.003 0.000 0.258 129 K C -0.522 176.023 176.600 -0.091 0.000 1.008 129 K CA -0.550 55.673 56.287 -0.106 0.000 0.928 129 K CB 0.802 33.251 32.500 -0.085 0.000 0.983 129 K HN 0.334 nan 8.250 nan 0.000 0.484 130 I N 4.238 124.768 120.570 -0.066 0.000 2.321 130 I HA 0.225 4.397 4.170 0.003 0.000 0.291 130 I C -1.724 174.363 176.117 -0.049 0.000 0.998 130 I CA -2.783 58.483 61.300 -0.056 0.000 1.227 130 I CB 0.605 38.579 38.000 -0.044 0.000 1.368 130 I HN 0.489 nan 8.210 nan 0.000 0.466 131 P HA 0.349 nan 4.420 nan 0.000 0.274 131 P C -2.790 174.490 177.300 -0.034 0.000 1.256 131 P CA -1.474 61.600 63.100 -0.044 0.000 0.795 131 P CB -0.171 31.500 31.700 -0.049 0.000 1.038 132 P HA 0.148 nan 4.420 nan 0.000 0.271 132 P C -0.359 176.927 177.300 -0.023 0.000 1.218 132 P CA 0.119 63.205 63.100 -0.024 0.000 0.780 132 P CB -0.219 31.468 31.700 -0.021 0.000 0.901 133 N N -1.074 117.614 118.700 -0.019 0.000 2.735 133 N HA -0.198 4.543 4.740 0.003 0.000 0.248 133 N C -0.242 175.256 175.510 -0.019 0.000 1.083 133 N CA 0.392 53.432 53.050 -0.017 0.000 0.703 133 N CB -1.118 37.359 38.487 -0.016 0.000 1.005 133 N HN 0.593 nan 8.380 nan 0.000 0.550 134 D N 0.727 121.114 120.400 -0.021 0.000 2.425 134 D HA 0.009 4.650 4.640 0.003 0.000 0.247 134 D C -0.899 175.390 176.300 -0.018 0.000 1.147 134 D CA -1.410 52.576 54.000 -0.023 0.000 0.879 134 D CB 0.984 41.768 40.800 -0.027 0.000 1.179 134 D HN 0.132 nan 8.370 nan 0.000 0.456 135 P HA -0.105 nan 4.420 nan 0.000 0.225 135 P C 0.990 178.283 177.300 -0.012 0.000 1.148 135 P CA 0.931 64.023 63.100 -0.013 0.000 0.779 135 P CB 0.534 32.227 31.700 -0.012 0.000 0.780 136 R N -0.492 119.999 120.500 -0.015 0.000 2.306 136 R HA 0.242 4.584 4.340 0.003 0.000 0.183 136 R C 0.838 177.130 176.300 -0.013 0.000 0.937 136 R CA 0.055 56.147 56.100 -0.013 0.000 1.118 136 R CB 0.227 30.518 30.300 -0.015 0.000 1.224 136 R HN -0.022 nan 8.270 nan 0.000 0.597 137 I N 3.581 124.140 120.570 -0.018 0.000 2.268 137 I HA 0.151 4.322 4.170 0.003 0.000 0.290 137 I C 0.324 176.431 176.117 -0.018 0.000 1.125 137 I CA -0.494 60.795 61.300 -0.018 0.000 1.236 137 I CB 1.529 39.516 38.000 -0.023 0.000 1.469 137 I HN 0.058 nan 8.210 nan 0.000 0.512 138 K N 2.134 122.525 120.400 -0.014 0.000 2.283 138 K HA -0.065 4.257 4.320 0.003 0.000 0.202 138 K C 0.747 177.338 176.600 -0.014 0.000 1.048 138 K CA 0.586 56.865 56.287 -0.013 0.000 0.948 138 K CB -0.404 32.090 32.500 -0.010 0.000 0.742 138 K HN 0.388 nan 8.250 nan 0.000 0.458 139 N N 2.177 120.868 118.700 -0.014 0.000 2.415 139 N HA 0.009 4.750 4.740 0.003 0.000 0.246 139 N C 0.263 175.762 175.510 -0.018 0.000 1.078 139 N CA 0.197 53.238 53.050 -0.014 0.000 0.942 139 N CB 0.801 39.281 38.487 -0.012 0.000 1.140 139 N HN 0.027 nan 8.380 nan 0.000 0.501 140 Q N 2.102 121.891 119.800 -0.019 0.000 2.488 140 Q HA 0.038 4.379 4.340 0.003 0.000 0.211 140 Q C 1.168 177.155 176.000 -0.022 0.000 0.967 140 Q CA 0.867 56.657 55.803 -0.022 0.000 0.926 140 Q CB 0.218 28.943 28.738 -0.021 0.000 0.992 140 Q HN 0.734 nan 8.270 nan 0.000 0.506 141 A N 0.300 123.109 122.820 -0.019 0.000 2.169 141 A HA -0.053 4.269 4.320 0.003 0.000 0.212 141 A C 0.824 178.396 177.584 -0.020 0.000 1.153 141 A CA 0.183 52.209 52.037 -0.017 0.000 0.756 141 A CB 0.175 19.167 19.000 -0.013 0.000 0.813 141 A HN 0.189 nan 8.150 nan 0.000 0.471 142 D N -0.693 119.694 120.400 -0.021 0.000 2.398 142 D HA 0.442 5.084 4.640 0.003 0.000 0.264 142 D C 0.106 176.387 176.300 -0.032 0.000 1.263 142 D CA 0.737 54.723 54.000 -0.023 0.000 1.037 142 D CB 1.285 42.073 40.800 -0.020 0.000 1.101 142 D HN 0.570 nan 8.370 nan 0.000 0.551 143 c N -1.437 117.142 118.600 -0.034 0.000 3.275 143 c HA 0.592 5.164 4.570 0.003 0.000 0.340 143 c C -0.894 173.172 174.090 -0.040 0.000 1.366 143 c CA -1.053 55.248 56.329 -0.047 0.000 1.227 143 c CB -0.186 42.293 42.510 -0.052 0.000 1.512 143 c HN 0.477 nan 8.230 nan 0.000 0.461 144 I N 2.299 122.839 120.570 -0.050 0.000 2.312 144 I HA 0.386 4.558 4.170 0.003 0.000 0.290 144 I C -2.192 173.925 176.117 -0.000 0.000 1.008 144 I CA -1.808 59.475 61.300 -0.028 0.000 1.226 144 I CB 1.634 39.609 38.000 -0.042 0.000 1.371 144 I HN 0.462 nan 8.210 nan 0.000 0.468 145 P HA -0.001 nan 4.420 nan 0.000 0.264 145 P C -1.045 176.332 177.300 0.128 0.000 1.183 145 P CA 0.456 63.568 63.100 0.019 0.000 0.763 145 P CB 0.208 31.927 31.700 0.033 0.000 0.807 146 F N 3.805 123.678 119.950 -0.127 0.000 2.651 146 F HA 0.452 4.981 4.527 0.003 0.000 0.329 146 F C -1.703 174.076 175.800 -0.035 0.000 1.186 146 F CA -0.762 57.231 58.000 -0.012 0.000 1.046 146 F CB 0.900 39.874 39.000 -0.044 0.000 1.296 146 F HN 0.065 nan 8.300 nan 0.000 0.497 147 F N 5.382 125.196 119.950 -0.227 0.000 2.427 147 F HA 0.551 5.080 4.527 0.003 0.000 0.346 147 F C 0.591 176.291 175.800 -0.167 0.000 1.120 147 F CA -0.706 57.242 58.000 -0.087 0.000 1.033 147 F CB 1.236 40.173 39.000 -0.105 0.000 1.126 147 F HN 0.267 nan 8.300 nan 0.000 0.462 148 R N 1.848 122.531 120.500 0.305 0.000 2.623 148 R HA 0.183 4.525 4.340 0.003 0.000 0.271 148 R C 0.436 176.842 176.300 0.176 0.000 1.043 148 R CA -0.162 56.130 56.100 0.321 0.000 1.083 148 R CB 0.511 30.982 30.300 0.285 0.000 0.974 148 R HN 0.655 nan 8.270 nan 0.000 0.436 152 A N 0.531 123.340 122.820 -0.020 0.000 2.015 152 A HA 0.079 4.401 4.320 0.003 0.000 0.219 152 A C 0.919 178.500 177.584 -0.004 0.000 1.163 152 A CA 1.569 53.599 52.037 -0.011 0.000 0.646 152 A CB -0.327 18.666 19.000 -0.012 0.000 0.806 152 A HN 0.710 nan 8.150 nan 0.000 0.448 153 C N 1.193 120.491 119.300 -0.004 0.000 2.814 153 C HA 0.562 5.023 4.460 0.003 0.000 0.269 153 C C -2.906 172.085 174.990 0.001 0.000 1.090 153 C CA -2.466 56.552 59.018 0.000 0.000 1.492 153 C CB -0.454 27.286 27.740 0.001 0.000 1.825 153 C HN 0.278 nan 8.230 nan 0.000 0.442 154 P HA 0.253 nan 4.420 nan 0.000 0.263 154 P C 0.926 178.229 177.300 0.004 0.000 1.195 154 P CA 1.766 64.868 63.100 0.004 0.000 0.762 154 P CB 0.429 32.133 31.700 0.006 0.000 0.799 155 G N 2.050 110.853 108.800 0.004 0.000 2.168 155 G HA2 -0.277 3.684 3.960 0.003 0.000 0.257 155 G HA3 -0.277 3.684 3.960 0.003 0.000 0.257 155 G C 0.484 175.385 174.900 0.002 0.000 0.997 155 G CA 0.311 45.413 45.100 0.003 0.000 0.708 155 G HN 0.739 nan 8.290 nan 0.000 0.520 156 S N -0.278 115.423 115.700 0.001 0.000 2.565 156 S HA 0.491 4.963 4.470 0.003 0.000 0.274 156 S C 1.104 175.704 174.600 -0.000 0.000 1.309 156 S CA -0.241 57.959 58.200 0.001 0.000 1.043 156 S CB 0.415 63.616 63.200 0.001 0.000 0.939 156 S HN 0.302 nan 8.310 nan 0.000 0.504 157 N N 4.092 122.792 118.700 0.000 0.000 2.238 157 N HA 0.295 5.036 4.740 0.003 0.000 0.222 157 N C 0.465 175.975 175.510 0.000 0.000 1.133 157 N CA 0.137 53.187 53.050 -0.000 0.000 0.854 157 N CB 0.382 38.869 38.487 -0.000 0.000 1.041 157 N HN 0.578 nan 8.380 nan 0.000 0.510 158 I N -0.391 120.179 120.570 0.001 0.000 3.739 158 I HA -0.012 4.160 4.170 0.003 0.000 0.272 158 I C 0.662 176.780 176.117 0.002 0.000 1.167 158 I CA 0.375 61.676 61.300 0.002 0.000 1.386 158 I CB 0.117 38.118 38.000 0.002 0.000 1.490 158 I HN -0.048 nan 8.210 nan 0.000 0.452 159 T N 1.215 115.770 114.554 0.002 0.000 2.913 159 T HA 0.462 4.814 4.350 0.003 0.000 0.297 159 T C -0.155 174.546 174.700 0.001 0.000 1.029 159 T CA -0.300 61.802 62.100 0.002 0.000 1.104 159 T CB 1.188 70.057 68.868 0.002 0.000 0.964 159 T HN 0.028 nan 8.240 nan 0.000 0.532 160 I N 2.724 123.296 120.570 0.003 0.000 2.337 160 I HA 0.221 4.393 4.170 0.003 0.000 0.291 160 I C 1.268 177.386 176.117 0.002 0.000 1.046 160 I CA -0.687 60.616 61.300 0.004 0.000 1.324 160 I CB 0.575 38.579 38.000 0.007 0.000 1.409 160 I HN 0.676 nan 8.210 nan 0.000 0.494 161 R N 5.156 125.655 120.500 -0.001 0.000 2.481 161 R HA -0.105 4.236 4.340 0.003 0.000 0.291 161 R C -0.508 175.785 176.300 -0.012 0.000 0.934 161 R CA 0.690 56.786 56.100 -0.007 0.000 1.116 161 R CB 0.163 30.458 30.300 -0.008 0.000 0.895 161 R HN 0.622 nan 8.270 nan 0.000 0.410 162 N N 2.032 120.716 118.700 -0.026 0.000 2.405 162 N HA 0.230 4.971 4.740 0.003 0.000 0.285 162 N C -1.581 173.878 175.510 -0.085 0.000 1.262 162 N CA -0.637 52.386 53.050 -0.044 0.000 0.773 162 N CB 1.790 40.265 38.487 -0.019 0.000 1.490 162 N HN 0.459 nan 8.380 nan 0.000 0.486 163 Q N 0.213 119.927 119.800 -0.144 0.000 2.194 163 Q HA 0.636 4.978 4.340 0.003 0.000 0.245 163 Q C -0.481 175.471 176.000 -0.080 0.000 0.993 163 Q CA -0.376 55.318 55.803 -0.182 0.000 0.930 163 Q CB 1.491 29.948 28.738 -0.468 0.000 1.238 163 Q HN 0.544 nan 8.270 nan 0.000 0.486 164 I N 0.822 121.362 120.570 -0.049 0.000 2.530 164 I HA 0.361 4.533 4.170 0.003 0.000 0.297 164 I C -0.554 175.572 176.117 0.015 0.000 1.011 164 I CA -0.976 60.318 61.300 -0.010 0.000 1.107 164 I CB 1.661 39.659 38.000 -0.003 0.000 1.285 164 I HN 0.409 nan 8.210 nan 0.000 0.436 165 N N 3.902 122.614 118.700 0.020 0.000 2.437 165 N HA 0.403 5.145 4.740 0.003 0.000 0.259 165 N C 0.226 175.754 175.510 0.031 0.000 0.983 165 N CA -0.342 52.727 53.050 0.032 0.000 0.937 165 N CB 1.901 40.399 38.487 0.018 0.000 1.122 165 N HN 0.742 nan 8.380 nan 0.000 0.499 166 A N 4.105 126.949 122.820 0.041 0.000 2.238 166 A HA 0.236 4.558 4.320 0.003 0.000 0.208 166 A C 0.502 178.116 177.584 0.051 0.000 1.177 166 A CA 0.399 52.461 52.037 0.041 0.000 0.804 166 A CB -0.186 18.838 19.000 0.040 0.000 0.823 166 A HN 0.616 nan 8.150 nan 0.000 0.482 167 L N -1.079 120.176 121.223 0.053 0.000 2.286 167 L HA 0.436 4.777 4.340 0.003 0.000 0.265 167 L C 0.462 177.362 176.870 0.050 0.000 1.012 167 L CA -0.923 53.956 54.840 0.065 0.000 0.818 167 L CB 1.617 43.723 42.059 0.078 0.000 1.337 167 L HN 0.148 nan 8.230 nan 0.000 0.438 168 T N -2.835 111.765 114.554 0.077 0.000 2.794 168 T HA 0.101 4.452 4.350 0.003 0.000 0.296 168 T C 1.079 175.773 174.700 -0.009 0.000 0.949 168 T CA -0.172 61.976 62.100 0.080 0.000 1.101 168 T CB 1.189 70.184 68.868 0.212 0.000 0.905 168 T HN 0.750 nan 8.240 nan 0.000 0.516 169 S N 2.791 118.364 115.700 -0.212 0.000 2.399 169 S HA -0.010 4.462 4.470 0.003 0.000 0.231 169 S C 0.514 174.957 174.600 -0.261 0.000 1.022 169 S CA -0.122 57.895 58.200 -0.305 0.000 0.983 169 S CB -0.929 61.999 63.200 -0.452 0.000 0.803 169 S HN 0.649 nan 8.310 nan 0.000 0.480 170 F N 2.089 122.082 119.950 0.072 0.000 2.595 170 F HA 0.243 4.771 4.527 0.002 0.000 0.359 170 F C 0.681 176.576 175.800 0.159 0.000 1.147 170 F CA -0.931 57.146 58.000 0.127 0.000 1.341 170 F CB 0.215 39.299 39.000 0.141 0.000 1.104 170 F HN -0.163 nan 8.300 nan 0.000 0.603 171 V N 2.902 123.079 119.914 0.439 0.000 2.229 171 V HA 0.074 4.195 4.120 0.003 0.000 0.245 171 V C -0.006 176.276 176.094 0.313 0.000 1.243 171 V CA -0.069 62.459 62.300 0.380 0.000 1.176 171 V CB -0.778 31.360 31.823 0.524 0.000 1.323 171 V HN 0.779 nan 8.190 nan 0.000 0.499 172 D N 2.652 123.207 120.400 0.259 0.000 2.563 172 D HA 0.298 4.940 4.640 0.003 0.000 0.237 172 D C 0.909 177.321 176.300 0.186 0.000 1.282 172 D CA 0.062 54.172 54.000 0.183 0.000 0.816 172 D CB 0.440 41.330 40.800 0.150 0.000 1.066 172 D HN 0.585 nan 8.370 nan 0.000 0.501 173 A N 0.804 123.742 122.820 0.197 0.000 2.822 173 A HA -0.233 4.088 4.320 0.003 0.000 0.287 173 A C 1.684 179.418 177.584 0.249 0.000 1.479 173 A CA 1.077 53.236 52.037 0.205 0.000 0.779 173 A CB -2.614 16.546 19.000 0.267 0.000 1.022 173 A HN 0.758 nan 8.150 nan 0.000 0.532 174 S N -0.514 115.312 115.700 0.211 0.000 2.507 174 S HA -0.103 4.368 4.470 0.003 0.000 0.235 174 S C 1.756 176.450 174.600 0.157 0.000 0.988 174 S CA 1.248 59.571 58.200 0.204 0.000 0.944 174 S CB -0.448 62.856 63.200 0.174 0.000 0.762 174 S HN 1.500 nan 8.310 nan 0.000 0.526 175 M N 0.697 120.376 119.600 0.133 0.000 2.562 175 M HA 0.192 4.674 4.480 0.003 0.000 0.257 175 M C 1.424 177.814 176.300 0.150 0.000 1.099 175 M CA 0.839 56.239 55.300 0.167 0.000 1.099 175 M CB -1.294 31.395 32.600 0.149 0.000 1.427 175 M HN 0.212 nan 8.290 nan 0.000 0.489 176 V N -0.163 119.739 119.914 -0.020 0.000 2.581 176 V HA -0.097 4.025 4.120 0.003 0.000 0.240 176 V C 1.794 177.638 176.094 -0.417 0.000 1.054 176 V CA 1.121 63.256 62.300 -0.275 0.000 1.076 176 V CB -0.794 30.674 31.823 -0.591 0.000 0.748 176 V HN 0.303 nan 8.190 nan 0.000 0.474 177 Y N 0.915 121.246 120.300 0.052 0.000 2.503 177 Y HA 0.541 5.093 4.550 0.003 0.000 0.278 177 Y C 1.359 177.305 175.900 0.077 0.000 1.111 177 Y CA 0.455 58.593 58.100 0.063 0.000 1.270 177 Y CB -0.020 38.474 38.460 0.057 0.000 1.063 177 Y HN 0.340 nan 8.280 nan 0.000 0.548 178 G N -0.385 108.523 108.800 0.180 0.000 2.650 178 G HA2 -0.129 3.832 3.960 0.003 0.000 0.686 178 G HA3 -0.129 3.832 3.960 0.003 0.000 0.686 178 G C 0.162 175.146 174.900 0.140 0.000 1.205 178 G CA -0.250 44.932 45.100 0.136 0.000 0.781 178 G HN 0.011 nan 8.290 nan 0.000 0.648 179 S N 0.417 116.183 115.700 0.109 0.000 2.559 179 S HA 0.312 4.783 4.470 0.003 0.000 0.226 179 S C 0.478 175.126 174.600 0.081 0.000 1.000 179 S CA 0.543 58.803 58.200 0.101 0.000 0.948 179 S CB 0.363 63.620 63.200 0.095 0.000 0.870 179 S HN 0.593 nan 8.310 nan 0.000 0.497 180 E N 0.431 120.675 120.200 0.073 0.000 2.293 180 E HA 0.282 4.634 4.350 0.003 0.000 0.270 180 E C -0.210 176.420 176.600 0.052 0.000 0.879 180 E CA -0.420 56.013 56.400 0.056 0.000 0.756 180 E CB 1.623 31.351 29.700 0.047 0.000 1.208 180 E HN 0.041 nan 8.360 nan 0.000 0.428 181 E N 1.421 121.645 120.200 0.040 0.000 2.085 181 E HA -0.166 4.186 4.350 0.003 0.000 0.194 181 E C -1.038 175.574 176.600 0.020 0.000 0.994 181 E CA 1.418 57.835 56.400 0.029 0.000 0.801 181 E CB -0.549 29.163 29.700 0.020 0.000 0.743 181 E HN 0.317 nan 8.360 nan 0.000 0.453 182 P HA -0.162 nan 4.420 nan 0.000 0.215 182 P C 1.492 178.802 177.300 0.016 0.000 1.157 182 P CA 0.813 63.921 63.100 0.013 0.000 0.863 182 P CB 0.055 31.764 31.700 0.016 0.000 0.787 183 L N -0.234 121.005 121.223 0.027 0.000 2.017 183 L HA -0.077 4.264 4.340 0.003 0.000 0.208 183 L C 2.221 179.114 176.870 0.038 0.000 1.073 183 L CA 2.136 56.996 54.840 0.033 0.000 0.745 183 L CB -1.537 40.548 42.059 0.043 0.000 0.894 183 L HN -0.124 nan 8.230 nan 0.000 0.432 184 A N -0.103 122.749 122.820 0.054 0.000 1.948 184 A HA -0.299 4.023 4.320 0.003 0.000 0.220 184 A C 2.541 180.133 177.584 0.014 0.000 1.177 184 A CA 2.089 54.172 52.037 0.077 0.000 0.636 184 A CB -0.742 18.317 19.000 0.099 0.000 0.815 184 A HN 0.591 nan 8.150 nan 0.000 0.449 185 R N -0.311 120.179 120.500 -0.016 0.000 2.066 185 R HA -0.112 4.229 4.340 0.003 0.000 0.232 185 R C 1.579 177.855 176.300 -0.041 0.000 1.131 185 R CA 1.669 57.736 56.100 -0.055 0.000 0.955 185 R CB -0.304 29.973 30.300 -0.038 0.000 0.851 185 R HN 0.501 nan 8.270 nan 0.000 0.432 186 N N 0.610 119.302 118.700 -0.013 0.000 2.381 186 N HA -0.100 4.641 4.740 0.003 0.000 0.182 186 N C 1.494 177.004 175.510 0.000 0.000 1.025 186 N CA 0.862 53.909 53.050 -0.005 0.000 0.888 186 N CB 0.041 38.531 38.487 0.005 0.000 0.965 186 N HN 0.324 nan 8.380 nan 0.000 0.438 187 L N 0.099 121.325 121.223 0.005 0.000 2.554 187 L HA 0.067 4.409 4.340 0.003 0.000 0.226 187 L C 0.684 177.557 176.870 0.004 0.000 1.137 187 L CA 0.324 55.170 54.840 0.010 0.000 0.863 187 L CB 0.081 42.154 42.059 0.024 0.000 0.985 187 L HN -0.075 nan 8.230 nan 0.000 0.451 188 R N 0.521 121.008 120.500 -0.022 0.000 2.457 188 R HA 0.166 4.508 4.340 0.003 0.000 0.284 188 R C -0.001 176.287 176.300 -0.020 0.000 1.024 188 R CA -0.639 55.436 56.100 -0.041 0.000 1.025 188 R CB 0.687 30.884 30.300 -0.173 0.000 1.063 188 R HN -0.130 nan 8.270 nan 0.000 0.493 189 N N 3.181 121.887 118.700 0.009 0.000 2.439 189 N HA 0.023 4.765 4.740 0.003 0.000 0.243 189 N C -0.073 175.439 175.510 0.003 0.000 1.088 189 N CA 0.026 53.085 53.050 0.016 0.000 0.940 189 N CB 0.706 39.219 38.487 0.042 0.000 1.180 189 N HN 0.495 nan 8.380 nan 0.000 0.505 190 M N 1.504 121.098 119.600 -0.010 0.000 2.571 190 M HA 0.110 4.591 4.480 0.003 0.000 0.235 190 M C 0.797 177.095 176.300 -0.003 0.000 1.216 190 M CA 0.116 55.406 55.300 -0.016 0.000 0.979 190 M CB -0.700 31.883 32.600 -0.027 0.000 1.616 190 M HN 0.289 nan 8.290 nan 0.000 0.469 191 S N 1.575 117.278 115.700 0.006 0.000 2.575 191 S HA 0.072 4.543 4.470 0.003 0.000 0.215 191 S C 0.410 175.018 174.600 0.014 0.000 0.966 191 S CA -0.055 58.150 58.200 0.008 0.000 0.911 191 S CB -0.141 63.064 63.200 0.009 0.000 0.780 191 S HN 0.758 nan 8.310 nan 0.000 0.514 192 N N -0.796 117.915 118.700 0.019 0.000 3.378 192 N HA 0.188 4.930 4.740 0.003 0.000 0.294 192 N C -1.109 174.421 175.510 0.034 0.000 1.544 192 N CA -0.743 52.323 53.050 0.026 0.000 0.872 192 N CB 0.275 38.780 38.487 0.030 0.000 1.670 192 N HN -0.331 nan 8.380 nan 0.000 0.551 193 Q N -0.095 119.730 119.800 0.043 0.000 2.201 193 Q HA 0.380 4.722 4.340 0.003 0.000 0.236 193 Q C 0.364 176.410 176.000 0.077 0.000 0.857 193 Q CA 0.024 55.860 55.803 0.056 0.000 1.025 193 Q CB 0.000 28.771 28.738 0.055 0.000 1.124 193 Q HN 0.639 nan 8.270 nan 0.000 0.473 194 L N -1.096 120.173 121.223 0.077 0.000 2.558 194 L HA 0.155 4.496 4.340 0.003 0.000 0.225 194 L C 1.104 178.050 176.870 0.126 0.000 1.128 194 L CA 0.451 55.345 54.840 0.091 0.000 0.868 194 L CB -0.145 41.958 42.059 0.072 0.000 1.006 194 L HN 0.336 nan 8.230 nan 0.000 0.454 195 G N 1.274 110.164 108.800 0.149 0.000 2.249 195 G HA2 -0.275 3.686 3.960 0.003 0.000 0.273 195 G HA3 -0.275 3.686 3.960 0.003 0.000 0.273 195 G C 0.161 175.287 174.900 0.377 0.000 1.036 195 G CA 0.120 45.369 45.100 0.247 0.000 0.824 195 G HN 0.260 nan 8.290 nan 0.000 0.504 196 L N -1.052 120.334 121.223 0.271 0.000 2.439 196 L HA 0.646 4.987 4.340 0.003 0.000 0.259 196 L C 1.147 178.178 176.870 0.268 0.000 1.129 196 L CA -1.046 53.979 54.840 0.309 0.000 0.803 196 L CB 0.894 43.055 42.059 0.171 0.000 1.161 196 L HN 0.020 nan 8.230 nan 0.000 0.462 197 L N 1.173 122.530 121.223 0.224 0.000 2.325 197 L HA 0.476 4.818 4.340 0.003 0.000 0.279 197 L C 0.417 177.321 176.870 0.055 0.000 1.054 197 L CA -0.561 54.325 54.840 0.078 0.000 0.804 197 L CB 1.594 43.625 42.059 -0.046 0.000 1.200 197 L HN 0.701 nan 8.230 nan 0.000 0.436 198 A N 2.909 125.745 122.820 0.026 0.000 2.511 198 A HA 0.425 4.746 4.320 0.003 0.000 0.242 198 A C -0.104 177.484 177.584 0.005 0.000 1.069 198 A CA -0.253 51.794 52.037 0.017 0.000 0.763 198 A CB 0.213 19.219 19.000 0.009 0.000 1.001 198 A HN 0.563 nan 8.150 nan 0.000 0.498 199 V N 1.517 121.432 119.914 0.003 0.000 2.994 199 V HA 0.489 4.610 4.120 0.003 0.000 0.318 199 V C 0.427 176.505 176.094 -0.026 0.000 1.085 199 V CA -1.404 60.889 62.300 -0.012 0.000 0.998 199 V CB 1.551 33.371 31.823 -0.006 0.000 1.063 199 V HN 0.874 nan 8.190 nan 0.000 0.447 200 N N 2.030 120.702 118.700 -0.047 0.000 2.447 200 N HA 0.044 4.786 4.740 0.003 0.000 0.263 200 N C 0.525 176.003 175.510 -0.053 0.000 1.226 200 N CA 0.099 53.096 53.050 -0.089 0.000 0.906 200 N CB 1.240 39.654 38.487 -0.123 0.000 1.060 200 N HN 0.762 nan 8.380 nan 0.000 0.468 201 Q N 2.980 122.747 119.800 -0.055 0.000 2.392 201 Q HA 0.091 4.432 4.340 0.003 0.000 0.203 201 Q C 0.931 176.880 176.000 -0.085 0.000 0.917 201 Q CA 0.567 56.342 55.803 -0.046 0.000 0.939 201 Q CB 0.473 29.195 28.738 -0.026 0.000 1.063 201 Q HN 0.625 nan 8.270 nan 0.000 0.516 202 R N -1.268 119.158 120.500 -0.124 0.000 2.221 202 R HA 0.235 4.576 4.340 0.003 0.000 0.195 202 R C 0.060 176.016 176.300 -0.574 0.000 0.956 202 R CA 0.399 56.295 56.100 -0.339 0.000 1.064 202 R CB 0.712 30.807 30.300 -0.342 0.000 1.049 202 R HN 0.005 nan 8.270 nan 0.000 0.534 203 F N 0.444 120.396 119.950 0.003 0.000 2.603 203 F HA 0.451 4.979 4.527 0.003 0.000 0.317 203 F C -0.104 175.695 175.800 -0.002 0.000 1.066 203 F CA -0.868 57.147 58.000 0.025 0.000 0.941 203 F CB 1.951 40.998 39.000 0.077 0.000 1.291 203 F HN -0.305 nan 8.300 nan 0.000 0.472 204 Q N 0.148 120.083 119.800 0.225 0.000 2.456 204 Q HA 0.299 4.641 4.340 0.003 0.000 0.284 204 Q C -1.964 174.097 176.000 0.102 0.000 1.061 204 Q CA -1.037 54.834 55.803 0.113 0.000 0.799 204 Q CB 3.070 31.846 28.738 0.064 0.000 1.445 204 Q HN 0.532 nan 8.270 nan 0.000 0.411 205 D N 1.600 122.030 120.400 0.050 0.000 2.477 205 D HA 0.173 4.814 4.640 0.003 0.000 0.239 205 D C -0.757 175.553 176.300 0.016 0.000 1.102 205 D CA -0.183 53.834 54.000 0.027 0.000 0.901 205 D CB -0.028 40.770 40.800 -0.003 0.000 1.026 205 D HN 0.509 nan 8.370 nan 0.000 0.515 206 N N 3.275 121.989 118.700 0.024 0.000 2.727 206 N HA -0.182 4.560 4.740 0.003 0.000 0.249 206 N C 1.013 176.531 175.510 0.013 0.000 1.048 206 N CA 1.341 54.400 53.050 0.015 0.000 0.714 206 N CB -1.333 37.155 38.487 0.002 0.000 0.959 206 N HN 0.827 nan 8.380 nan 0.000 0.544 207 G N -1.518 107.294 108.800 0.020 0.000 2.179 207 G HA2 -0.360 3.602 3.960 0.003 0.000 0.260 207 G HA3 -0.360 3.602 3.960 0.003 0.000 0.260 207 G C 0.196 175.101 174.900 0.010 0.000 0.977 207 G CA 0.616 45.725 45.100 0.015 0.000 0.641 207 G HN 0.594 nan 8.290 nan 0.000 0.533 208 R N 0.155 120.660 120.500 0.007 0.000 2.674 208 R HA 0.736 5.077 4.340 0.003 0.000 0.266 208 R C 0.589 176.888 176.300 -0.002 0.000 1.016 208 R CA -0.172 55.928 56.100 -0.001 0.000 1.062 208 R CB 1.175 31.469 30.300 -0.010 0.000 1.142 208 R HN 0.465 nan 8.270 nan 0.000 0.517 209 A N 2.232 125.046 122.820 -0.010 0.000 2.425 209 A HA 0.344 4.666 4.320 0.003 0.000 0.249 209 A C -0.279 177.279 177.584 -0.044 0.000 1.084 209 A CA -0.085 51.942 52.037 -0.017 0.000 0.781 209 A CB 0.216 19.207 19.000 -0.014 0.000 1.019 209 A HN 0.510 nan 8.150 nan 0.000 0.490 210 L N 1.831 123.025 121.223 -0.048 0.000 2.333 210 L HA 0.432 4.774 4.340 0.003 0.000 0.269 210 L C -0.281 176.517 176.870 -0.119 0.000 1.010 210 L CA -0.848 53.928 54.840 -0.106 0.000 0.818 210 L CB 1.674 43.716 42.059 -0.027 0.000 1.306 210 L HN 0.635 nan 8.230 nan 0.000 0.430 211 L N 3.280 124.362 121.223 -0.235 0.000 2.461 211 L HA 0.184 4.525 4.340 0.003 0.000 0.272 211 L C -1.956 174.948 176.870 0.057 0.000 1.197 211 L CA -1.460 53.311 54.840 -0.116 0.000 0.836 211 L CB 0.042 41.972 42.059 -0.216 0.000 1.105 211 L HN 0.316 nan 8.230 nan 0.000 0.477 212 P HA 0.049 nan 4.420 nan 0.000 0.272 212 P C -0.737 176.625 177.300 0.105 0.000 1.230 212 P CA -0.093 63.009 63.100 0.003 0.000 0.788 212 P CB 0.452 32.165 31.700 0.022 0.000 0.949 213 F N 0.120 120.146 119.950 0.127 0.000 2.410 213 F HA 0.143 4.672 4.527 0.003 0.000 0.334 213 F C 1.581 177.384 175.800 0.006 0.000 1.134 213 F CA -0.175 57.833 58.000 0.013 0.000 1.227 213 F CB 0.532 39.512 39.000 -0.034 0.000 1.194 213 F HN 0.239 nan 8.300 nan 0.000 0.571 214 D N 0.928 121.449 120.400 0.201 0.000 2.388 214 D HA 0.084 4.725 4.640 0.003 0.000 0.254 214 D C -0.974 175.342 176.300 0.027 0.000 1.111 214 D CA -0.289 53.762 54.000 0.086 0.000 0.993 214 D CB 1.034 41.866 40.800 0.054 0.000 1.118 214 D HN 0.346 nan 8.370 nan 0.000 0.502 215 N N 2.092 120.782 118.700 -0.016 0.000 2.776 215 N HA 0.233 4.975 4.740 0.003 0.000 0.245 215 N C -1.160 174.277 175.510 -0.122 0.000 1.121 215 N CA -0.270 52.738 53.050 -0.071 0.000 0.852 215 N CB 0.107 38.551 38.487 -0.071 0.000 1.142 215 N HN 0.336 nan 8.380 nan 0.000 0.514 216 L N 2.169 123.320 121.223 -0.119 0.000 2.334 216 L HA 0.368 4.710 4.340 0.003 0.000 0.275 216 L C 1.520 178.309 176.870 -0.135 0.000 1.036 216 L CA -0.783 53.990 54.840 -0.112 0.000 0.807 216 L CB 1.333 43.348 42.059 -0.074 0.000 1.231 216 L HN 0.468 nan 8.230 nan 0.000 0.438 217 H N -0.268 118.763 119.070 -0.064 0.000 2.270 217 H HA -0.057 4.500 4.556 0.003 0.000 0.299 217 H C -0.122 175.163 175.328 -0.073 0.000 1.077 217 H CA 1.487 57.499 56.048 -0.060 0.000 1.294 217 H CB 0.232 29.962 29.762 -0.054 0.000 1.371 217 H HN 0.482 nan 8.280 nan 0.000 0.491 218 D N 1.102 121.534 120.400 0.052 0.000 2.462 218 D HA 0.026 4.668 4.640 0.003 0.000 0.249 218 D C -0.828 175.417 176.300 -0.091 0.000 1.117 218 D CA -0.146 53.836 54.000 -0.031 0.000 0.900 218 D CB 0.769 41.543 40.800 -0.043 0.000 1.039 218 D HN 0.340 nan 8.370 nan 0.000 0.516 219 D N 3.141 123.479 120.400 -0.103 0.000 2.339 219 D HA 0.038 4.679 4.640 0.003 0.000 0.256 219 D C -1.288 174.910 176.300 -0.171 0.000 1.214 219 D CA -1.449 52.467 54.000 -0.140 0.000 0.877 219 D CB 1.975 42.694 40.800 -0.135 0.000 1.111 219 D HN 0.105 nan 8.370 nan 0.000 0.478 220 P HA -0.056 nan 4.420 nan 0.000 0.220 220 P C 1.536 178.733 177.300 -0.171 0.000 1.152 220 P CA 0.315 63.219 63.100 -0.325 0.000 0.812 220 P CB 0.172 31.422 31.700 -0.750 0.000 0.792 221 c N -0.059 118.479 118.600 -0.103 0.000 2.413 221 c HA -0.063 4.509 4.570 0.003 0.000 0.277 221 c C 2.978 177.076 174.090 0.014 0.000 1.265 221 c CA 0.474 56.825 56.329 0.037 0.000 1.752 221 c CB -1.916 40.603 42.510 0.016 0.000 1.998 221 c HN 0.179 nan 8.230 nan 0.000 0.489 222 L N 0.344 121.524 121.223 -0.071 0.000 2.131 222 L HA -0.139 4.202 4.340 0.003 0.000 0.210 222 L C 2.401 179.228 176.870 -0.071 0.000 1.092 222 L CA 1.294 56.080 54.840 -0.090 0.000 0.759 222 L CB -0.515 41.474 42.059 -0.116 0.000 0.903 222 L HN 0.410 nan 8.230 nan 0.000 0.435 223 L N -0.546 120.645 121.223 -0.053 0.000 2.291 223 L HA -0.114 4.227 4.340 0.003 0.000 0.214 223 L C 2.598 179.468 176.870 0.000 0.000 1.120 223 L CA 1.318 56.135 54.840 -0.038 0.000 0.799 223 L CB -0.922 41.113 42.059 -0.040 0.000 0.925 223 L HN 0.418 nan 8.230 nan 0.000 0.446 224 T N -3.468 111.125 114.554 0.065 0.000 3.072 224 T HA -0.085 4.266 4.350 0.003 0.000 0.266 224 T C 0.821 175.539 174.700 0.030 0.000 1.127 224 T CA 0.427 62.624 62.100 0.161 0.000 1.107 224 T CB -0.152 68.930 68.868 0.357 0.000 0.910 224 T HN 0.272 nan 8.240 nan 0.000 0.513 225 N N 0.205 118.791 118.700 -0.190 0.000 3.261 225 N HA 0.103 4.845 4.740 0.003 0.000 0.227 225 N C 0.311 175.621 175.510 -0.333 0.000 1.338 225 N CA -0.415 52.349 53.050 -0.477 0.000 0.833 225 N CB 1.118 38.812 38.487 -1.322 0.000 1.606 225 N HN -0.110 nan 8.380 nan 0.000 0.649 226 R N 0.637 121.003 120.500 -0.224 0.000 2.105 226 R HA -0.078 4.263 4.340 0.003 0.000 0.239 226 R C 1.834 178.034 176.300 -0.168 0.000 1.135 226 R CA 1.913 57.916 56.100 -0.162 0.000 0.967 226 R CB -1.023 29.207 30.300 -0.117 0.000 0.861 226 R HN 0.661 nan 8.270 nan 0.000 0.442 227 S N 0.251 115.831 115.700 -0.200 0.000 2.470 227 S HA 0.138 4.610 4.470 0.003 0.000 0.225 227 S C 2.074 176.573 174.600 -0.168 0.000 1.006 227 S CA 0.541 58.642 58.200 -0.165 0.000 0.934 227 S CB 0.069 63.178 63.200 -0.151 0.000 0.778 227 S HN 0.310 nan 8.310 nan 0.000 0.517 228 A N 2.010 124.680 122.820 -0.250 0.000 1.968 228 A HA 0.190 4.512 4.320 0.003 0.000 0.217 228 A C 1.288 178.804 177.584 -0.113 0.000 1.169 228 A CA 0.637 52.560 52.037 -0.190 0.000 0.638 228 A CB -0.615 18.213 19.000 -0.286 0.000 0.812 228 A HN 0.565 nan 8.150 nan 0.000 0.446 229 R N -1.427 118.989 120.500 -0.140 0.000 3.333 229 R HA -0.134 4.207 4.340 0.003 0.000 0.256 229 R C -0.999 175.194 176.300 -0.178 0.000 1.010 229 R CA 0.642 56.663 56.100 -0.132 0.000 0.680 229 R CB -1.838 28.406 30.300 -0.093 0.000 1.102 229 R HN 0.364 nan 8.270 nan 0.000 0.440 230 I N 1.901 122.357 120.570 -0.189 0.000 2.328 230 I HA 0.273 4.444 4.170 0.003 0.000 0.287 230 I C -1.303 174.569 176.117 -0.409 0.000 1.012 230 I CA -2.667 58.435 61.300 -0.331 0.000 1.195 230 I CB 0.865 38.785 38.000 -0.132 0.000 1.350 230 I HN -0.045 nan 8.210 nan 0.000 0.464 231 P HA 0.177 nan 4.420 nan 0.000 0.277 231 P C -0.195 176.849 177.300 -0.428 0.000 1.271 231 P CA -0.381 62.422 63.100 -0.496 0.000 0.795 231 P CB 0.873 32.261 31.700 -0.519 0.000 1.101 232 c N -0.267 118.202 118.600 -0.219 0.000 2.700 232 c HA 0.269 4.841 4.570 0.003 0.000 0.397 232 c C 1.008 175.056 174.090 -0.069 0.000 1.301 232 c CA -0.056 56.211 56.329 -0.104 0.000 2.219 232 c CB -1.432 41.079 42.510 0.001 0.000 2.699 232 c HN 0.368 nan 8.230 nan 0.000 0.669 233 F N 1.032 121.082 119.950 0.167 0.000 2.380 233 F HA 0.485 5.013 4.527 0.003 0.000 0.325 233 F C 0.315 176.148 175.800 0.055 0.000 1.136 233 F CA -0.512 57.575 58.000 0.145 0.000 1.171 233 F CB 0.439 39.472 39.000 0.055 0.000 1.230 233 F HN 0.276 nan 8.300 nan 0.000 0.554 234 L N 2.334 123.706 121.223 0.248 0.000 2.287 234 L HA 0.776 5.118 4.340 0.003 0.000 0.287 234 L C -0.493 176.407 176.870 0.050 0.000 1.022 234 L CA -0.063 54.845 54.840 0.112 0.000 0.814 234 L CB 0.289 42.405 42.059 0.094 0.000 1.217 234 L HN 0.690 nan 8.230 nan 0.000 0.420 235 A N 3.126 125.942 122.820 -0.007 0.000 2.504 235 A HA 0.682 5.004 4.320 0.003 0.000 0.285 235 A C 0.840 178.418 177.584 -0.010 0.000 1.261 235 A CA -0.095 51.908 52.037 -0.057 0.000 0.741 235 A CB 0.436 19.288 19.000 -0.247 0.000 1.327 235 A HN 0.779 nan 8.150 nan 0.000 0.441 236 G N -0.968 107.843 108.800 0.017 0.000 2.443 236 G HA2 0.154 4.116 3.960 0.003 0.000 0.219 236 G HA3 0.154 4.116 3.960 0.003 0.000 0.219 236 G C 0.230 175.180 174.900 0.082 0.000 1.131 236 G CA 1.524 46.660 45.100 0.059 0.000 0.775 236 G HN 0.813 nan 8.290 nan 0.000 0.547 237 D N -1.886 118.568 120.400 0.090 0.000 2.342 237 D HA 0.399 5.040 4.640 0.003 0.000 0.243 237 D C 1.544 177.868 176.300 0.039 0.000 1.019 237 D CA -0.072 53.986 54.000 0.096 0.000 0.864 237 D CB 1.511 42.415 40.800 0.174 0.000 1.315 237 D HN -0.049 nan 8.370 nan 0.000 0.468 238 T N 0.299 114.886 114.554 0.054 0.000 3.163 238 T HA 0.002 4.353 4.350 0.003 0.000 0.260 238 T C 1.150 175.892 174.700 0.070 0.000 1.156 238 T CA 0.551 62.679 62.100 0.047 0.000 1.072 238 T CB -0.111 68.783 68.868 0.042 0.000 0.937 238 T HN 0.373 nan 8.240 nan 0.000 0.528 239 R N 1.145 121.694 120.500 0.083 0.000 2.507 239 R HA 0.260 4.602 4.340 0.003 0.000 0.298 239 R C 2.354 178.701 176.300 0.078 0.000 0.999 239 R CA 0.438 56.609 56.100 0.118 0.000 1.082 239 R CB 0.132 30.514 30.300 0.137 0.000 1.246 239 R HN 0.552 nan 8.270 nan 0.000 0.553 240 S N -0.335 115.336 115.700 -0.048 0.000 2.419 240 S HA -0.139 4.333 4.470 0.003 0.000 0.235 240 S C 1.546 176.161 174.600 0.025 0.000 1.019 240 S CA 1.450 59.528 58.200 -0.204 0.000 0.982 240 S CB -0.031 62.803 63.200 -0.609 0.000 0.789 240 S HN 0.128 nan 8.310 nan 0.000 0.490 241 S N 0.773 116.547 115.700 0.124 0.000 2.556 241 S HA 0.210 4.682 4.470 0.003 0.000 0.216 241 S C 1.463 176.061 174.600 -0.003 0.000 0.970 241 S CA -0.138 58.176 58.200 0.190 0.000 0.912 241 S CB -0.060 63.324 63.200 0.308 0.000 0.790 241 S HN 0.509 nan 8.310 nan 0.000 0.504 242 E N 1.982 122.070 120.200 -0.187 0.000 2.130 242 E HA -0.163 4.189 4.350 0.003 0.000 0.196 242 E C 0.623 177.024 176.600 -0.331 0.000 0.998 242 E CA 0.984 56.973 56.400 -0.686 0.000 0.806 242 E CB 0.055 29.550 29.700 -0.342 0.000 0.738 242 E HN 0.644 nan 8.360 nan 0.000 0.459 243 M N -3.248 116.306 119.600 -0.077 0.000 2.322 243 M HA 0.337 4.818 4.480 0.003 0.000 0.285 243 M C -2.636 173.661 176.300 -0.005 0.000 1.119 243 M CA -1.640 53.658 55.300 -0.003 0.000 0.953 243 M CB 2.355 35.001 32.600 0.076 0.000 1.701 243 M HN -0.378 nan 8.290 nan 0.000 0.479 244 P HA -0.185 nan 4.420 nan 0.000 0.219 244 P C 0.340 177.626 177.300 -0.023 0.000 1.144 244 P CA 1.719 64.795 63.100 -0.039 0.000 0.806 244 P CB 0.171 31.810 31.700 -0.101 0.000 0.771 245 E N -1.326 118.871 120.200 -0.005 0.000 2.158 245 E HA -0.095 4.256 4.350 0.003 0.000 0.191 245 E C 1.771 178.389 176.600 0.031 0.000 0.982 245 E CA 0.523 56.933 56.400 0.016 0.000 0.823 245 E CB -0.917 28.806 29.700 0.039 0.000 0.766 245 E HN 0.160 nan 8.360 nan 0.000 0.468 246 L N 0.523 121.776 121.223 0.050 0.000 2.044 246 L HA -0.077 4.264 4.340 0.003 0.000 0.205 246 L C 1.911 178.863 176.870 0.137 0.000 1.075 246 L CA 1.843 56.738 54.840 0.093 0.000 0.747 246 L CB -0.820 41.312 42.059 0.121 0.000 0.903 246 L HN 0.054 nan 8.230 nan 0.000 0.435 247 T N -0.851 113.752 114.554 0.082 0.000 2.759 247 T HA -0.161 4.191 4.350 0.003 0.000 0.269 247 T C 1.961 176.631 174.700 -0.050 0.000 1.042 247 T CA 1.628 63.732 62.100 0.007 0.000 1.140 247 T CB -0.349 68.486 68.868 -0.055 0.000 0.864 247 T HN 0.390 nan 8.240 nan 0.000 0.455 248 S N 0.820 116.497 115.700 -0.040 0.000 2.402 248 S HA 0.011 4.483 4.470 0.003 0.000 0.229 248 S C 2.016 176.595 174.600 -0.036 0.000 1.021 248 S CA 0.796 58.963 58.200 -0.055 0.000 0.974 248 S CB -0.211 62.966 63.200 -0.039 0.000 0.800 248 S HN 0.312 nan 8.310 nan 0.000 0.484 249 M N 0.557 120.149 119.600 -0.015 0.000 2.236 249 M HA 0.034 4.516 4.480 0.003 0.000 0.266 249 M C 1.823 178.079 176.300 -0.074 0.000 1.070 249 M CA 1.335 56.608 55.300 -0.045 0.000 1.137 249 M CB -1.492 31.072 32.600 -0.059 0.000 1.378 249 M HN 0.346 nan 8.290 nan 0.000 0.426 250 H N -0.204 118.823 119.070 -0.073 0.000 2.353 250 H HA -0.043 4.515 4.556 0.003 0.000 0.300 250 H C 1.840 177.092 175.328 -0.127 0.000 1.090 250 H CA 1.959 57.951 56.048 -0.094 0.000 1.327 250 H CB -0.101 29.604 29.762 -0.095 0.000 1.383 250 H HN 0.323 nan 8.280 nan 0.000 0.508 251 T N 1.506 116.044 114.554 -0.027 0.000 2.821 251 T HA -0.111 4.241 4.350 0.003 0.000 0.267 251 T C 2.206 176.864 174.700 -0.069 0.000 1.046 251 T CA 0.780 62.819 62.100 -0.100 0.000 1.139 251 T CB -0.364 68.403 68.868 -0.168 0.000 0.871 251 T HN 0.091 nan 8.240 nan 0.000 0.454 252 L N 0.960 122.149 121.223 -0.057 0.000 2.017 252 L HA 0.049 4.390 4.340 0.003 0.000 0.208 252 L C 2.137 178.982 176.870 -0.041 0.000 1.073 252 L CA 1.608 56.420 54.840 -0.047 0.000 0.745 252 L CB -0.545 41.488 42.059 -0.043 0.000 0.894 252 L HN 0.230 nan 8.230 nan 0.000 0.432 253 L N -1.172 120.021 121.223 -0.050 0.000 2.141 253 L HA -0.186 4.156 4.340 0.003 0.000 0.209 253 L C 2.498 179.347 176.870 -0.034 0.000 1.094 253 L CA 1.134 55.946 54.840 -0.047 0.000 0.763 253 L CB -0.579 41.432 42.059 -0.080 0.000 0.908 253 L HN 0.389 nan 8.230 nan 0.000 0.437 254 L N -0.041 121.151 121.223 -0.051 0.000 2.017 254 L HA -0.199 4.143 4.340 0.003 0.000 0.208 254 L C 2.852 179.737 176.870 0.025 0.000 1.073 254 L CA 1.539 56.353 54.840 -0.043 0.000 0.745 254 L CB -0.252 41.769 42.059 -0.062 0.000 0.894 254 L HN 0.077 nan 8.230 nan 0.000 0.432 255 R N -0.451 120.050 120.500 0.001 0.000 2.081 255 R HA -0.219 4.122 4.340 0.003 0.000 0.235 255 R C 2.254 178.567 176.300 0.022 0.000 1.131 255 R CA 1.566 57.672 56.100 0.010 0.000 0.960 255 R CB -0.450 29.842 30.300 -0.014 0.000 0.856 255 R HN 0.394 nan 8.270 nan 0.000 0.436 256 E N 0.265 120.473 120.200 0.014 0.000 2.153 256 E HA -0.224 4.127 4.350 0.003 0.000 0.194 256 E C 1.734 178.351 176.600 0.029 0.000 0.988 256 E CA 1.626 58.027 56.400 0.002 0.000 0.811 256 E CB -0.137 29.554 29.700 -0.015 0.000 0.746 256 E HN 0.468 nan 8.360 nan 0.000 0.466 257 H N -0.207 118.863 119.070 -0.000 0.000 2.293 257 H HA -0.024 4.534 4.556 0.002 0.000 0.300 257 H C 1.636 176.988 175.328 0.040 0.000 1.082 257 H CA 2.181 58.256 56.048 0.045 0.000 1.308 257 H CB -0.142 29.682 29.762 0.104 0.000 1.375 257 H HN 0.121 nan 8.280 nan 0.000 0.495 258 N N 0.311 119.103 118.700 0.152 0.000 2.223 258 N HA -0.142 4.600 4.740 0.003 0.000 0.185 258 N C 1.978 177.481 175.510 -0.011 0.000 1.016 258 N CA 1.061 54.161 53.050 0.084 0.000 0.863 258 N CB -0.350 38.207 38.487 0.116 0.000 0.983 258 N HN 0.420 nan 8.380 nan 0.000 0.429 259 R N 0.598 121.084 120.500 -0.024 0.000 2.090 259 R HA 0.059 4.400 4.340 0.003 0.000 0.228 259 R C 1.986 178.234 176.300 -0.086 0.000 1.110 259 R CA 0.650 56.722 56.100 -0.046 0.000 0.973 259 R CB -0.145 30.128 30.300 -0.045 0.000 0.869 259 R HN 0.181 nan 8.270 nan 0.000 0.440 260 L N 0.118 121.266 121.223 -0.125 0.000 2.056 260 L HA -0.080 4.261 4.340 0.003 0.000 0.207 260 L C 2.672 179.448 176.870 -0.156 0.000 1.078 260 L CA 1.228 55.964 54.840 -0.173 0.000 0.749 260 L CB -0.469 41.464 42.059 -0.211 0.000 0.901 260 L HN 0.269 nan 8.230 nan 0.000 0.433 261 A N -0.566 122.144 122.820 -0.183 0.000 1.933 261 A HA -0.185 4.136 4.320 0.003 0.000 0.218 261 A C 2.347 179.917 177.584 -0.023 0.000 1.175 261 A CA 2.249 54.224 52.037 -0.104 0.000 0.628 261 A CB -0.805 18.121 19.000 -0.124 0.000 0.814 261 A HN 0.382 nan 8.150 nan 0.000 0.444 262 T N -0.265 114.268 114.554 -0.035 0.000 2.737 262 T HA -0.118 4.234 4.350 0.003 0.000 0.265 262 T C 1.807 176.489 174.700 -0.030 0.000 1.038 262 T CA 1.527 63.616 62.100 -0.018 0.000 1.144 262 T CB -0.232 68.626 68.868 -0.018 0.000 0.866 262 T HN 0.617 nan 8.240 nan 0.000 0.434 263 E N 0.592 120.759 120.200 -0.056 0.000 2.110 263 E HA -0.045 4.307 4.350 0.003 0.000 0.193 263 E C 2.220 178.778 176.600 -0.070 0.000 0.988 263 E CA 0.741 57.100 56.400 -0.068 0.000 0.804 263 E CB -0.229 29.413 29.700 -0.097 0.000 0.745 263 E HN 0.415 nan 8.360 nan 0.000 0.458 264 L N 0.733 121.924 121.223 -0.053 0.000 2.093 264 L HA -0.184 4.158 4.340 0.003 0.000 0.208 264 L C 2.485 179.327 176.870 -0.046 0.000 1.085 264 L CA 0.942 55.769 54.840 -0.022 0.000 0.755 264 L CB -0.255 41.888 42.059 0.141 0.000 0.904 264 L HN 0.011 nan 8.230 nan 0.000 0.435 265 K N 0.088 120.494 120.400 0.009 0.000 2.148 265 K HA -0.098 4.224 4.320 0.003 0.000 0.204 265 K C 2.041 178.613 176.600 -0.047 0.000 1.050 265 K CA 1.545 57.839 56.287 0.012 0.000 0.942 265 K CB -0.100 32.424 32.500 0.039 0.000 0.724 265 K HN 0.082 nan 8.250 nan 0.000 0.446 266 S N 0.345 116.011 115.700 -0.057 0.000 2.387 266 S HA 0.035 4.507 4.470 0.003 0.000 0.226 266 S C 1.559 176.102 174.600 -0.096 0.000 1.026 266 S CA 0.724 58.887 58.200 -0.063 0.000 0.972 266 S CB -0.117 63.053 63.200 -0.050 0.000 0.814 266 S HN 0.208 nan 8.310 nan 0.000 0.477 267 L N 1.243 122.386 121.223 -0.134 0.000 2.131 267 L HA 0.111 4.453 4.340 0.003 0.000 0.206 267 L C -0.080 176.622 176.870 -0.281 0.000 1.087 267 L CA 1.111 55.848 54.840 -0.171 0.000 0.767 267 L CB -0.408 41.559 42.059 -0.154 0.000 0.917 267 L HN 0.289 nan 8.230 nan 0.000 0.441 268 N N -0.226 118.222 118.700 -0.420 0.000 2.746 268 N HA 0.201 4.942 4.740 0.003 0.000 0.250 268 N C -2.039 173.272 175.510 -0.332 0.000 1.146 268 N CA -1.105 51.572 53.050 -0.621 0.000 0.828 268 N CB 1.623 39.125 38.487 -1.641 0.000 1.158 268 N HN -0.072 nan 8.380 nan 0.000 0.519 269 P HA -0.039 nan 4.420 nan 0.000 0.218 269 P C 1.177 178.485 177.300 0.014 0.000 1.148 269 P CA 1.129 64.197 63.100 -0.053 0.000 0.822 269 P CB 0.506 32.180 31.700 -0.045 0.000 0.784 270 R N -2.442 118.072 120.500 0.022 0.000 2.193 270 R HA -0.034 4.307 4.340 0.003 0.000 0.213 270 R C 0.276 176.732 176.300 0.260 0.000 1.055 270 R CA 0.192 56.362 56.100 0.118 0.000 0.995 270 R CB -0.281 30.089 30.300 0.117 0.000 0.893 270 R HN 0.213 nan 8.270 nan 0.000 0.459 271 W N 3.447 124.766 121.300 0.032 0.000 2.417 271 W HA -0.033 4.629 4.660 0.004 0.000 0.332 271 W C 0.433 176.974 176.519 0.036 0.000 1.413 271 W CA -1.070 56.297 57.345 0.037 0.000 1.299 271 W CB -0.458 29.029 29.460 0.045 0.000 1.304 271 W HN 0.196 nan 8.180 nan 0.000 0.565 272 D N 0.454 120.977 120.400 0.205 0.000 2.414 272 D HA 0.277 4.919 4.640 0.003 0.000 0.259 272 D C 1.591 177.961 176.300 0.117 0.000 1.269 272 D CA -0.074 54.000 54.000 0.125 0.000 1.028 272 D CB -0.193 40.650 40.800 0.072 0.000 1.093 272 D HN 0.349 nan 8.370 nan 0.000 0.545 273 G N -0.865 107.988 108.800 0.088 0.000 2.446 273 G HA2 -0.358 3.604 3.960 0.003 0.000 0.217 273 G HA3 -0.358 3.604 3.960 0.003 0.000 0.217 273 G C 1.362 176.325 174.900 0.105 0.000 1.168 273 G CA 1.260 46.417 45.100 0.094 0.000 0.771 273 G HN 0.635 nan 8.290 nan 0.000 0.551 274 E N 0.461 120.697 120.200 0.060 0.000 2.085 274 E HA -0.150 4.201 4.350 0.003 0.000 0.194 274 E C 2.462 179.097 176.600 0.059 0.000 0.994 274 E CA 1.302 57.739 56.400 0.060 0.000 0.801 274 E CB -0.243 29.461 29.700 0.008 0.000 0.743 274 E HN 0.312 nan 8.360 nan 0.000 0.453 275 R N -0.046 120.433 120.500 -0.034 0.000 2.075 275 R HA 0.025 4.367 4.340 0.003 0.000 0.232 275 R C 2.303 178.496 176.300 -0.178 0.000 1.126 275 R CA 1.445 57.413 56.100 -0.221 0.000 0.963 275 R CB -0.583 29.481 30.300 -0.393 0.000 0.858 275 R HN 0.327 nan 8.270 nan 0.000 0.435 276 L N -0.769 120.482 121.223 0.046 0.000 2.093 276 L HA -0.150 4.192 4.340 0.003 0.000 0.208 276 L C 2.216 179.149 176.870 0.105 0.000 1.085 276 L CA 1.520 56.450 54.840 0.150 0.000 0.755 276 L CB -0.626 41.555 42.059 0.204 0.000 0.904 276 L HN 0.258 nan 8.230 nan 0.000 0.435 277 Y N 0.500 120.826 120.300 0.044 0.000 2.145 277 Y HA -0.261 4.290 4.550 0.002 0.000 0.286 277 Y C 2.761 178.699 175.900 0.062 0.000 1.145 277 Y CA 1.461 59.642 58.100 0.135 0.000 1.148 277 Y CB -0.040 38.495 38.460 0.126 0.000 0.981 277 Y HN 0.118 nan 8.280 nan 0.000 0.507 278 Q N 0.474 120.233 119.800 -0.068 0.000 2.124 278 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 278 Q C 2.032 177.892 176.000 -0.234 0.000 0.977 278 Q CA 1.531 57.190 55.803 -0.239 0.000 0.850 278 Q CB -0.268 28.399 28.738 -0.118 0.000 0.901 278 Q HN 0.624 nan 8.270 nan 0.000 0.429 279 E N 0.374 120.478 120.200 -0.160 0.000 2.107 279 E HA -0.051 4.301 4.350 0.003 0.000 0.191 279 E C 1.819 178.417 176.600 -0.003 0.000 0.982 279 E CA 0.957 57.333 56.400 -0.040 0.000 0.809 279 E CB -0.011 29.693 29.700 0.007 0.000 0.756 279 E HN 0.291 nan 8.360 nan 0.000 0.459 280 A N 1.402 124.155 122.820 -0.111 0.000 1.930 280 A HA -0.118 4.204 4.320 0.003 0.000 0.215 280 A C 2.184 179.723 177.584 -0.074 0.000 1.176 280 A CA 1.213 53.137 52.037 -0.188 0.000 0.632 280 A CB -0.368 18.306 19.000 -0.543 0.000 0.819 280 A HN 0.100 nan 8.150 nan 0.000 0.445 281 R N 0.108 120.493 120.500 -0.191 0.000 2.092 281 R HA -0.135 4.207 4.340 0.003 0.000 0.231 281 R C 2.133 178.269 176.300 -0.272 0.000 1.119 281 R CA 1.847 57.660 56.100 -0.478 0.000 0.970 281 R CB -0.237 29.306 30.300 -1.262 0.000 0.864 281 R HN 0.502 nan 8.270 nan 0.000 0.440 282 K N 0.402 120.703 120.400 -0.165 0.000 2.097 282 K HA -0.073 4.249 4.320 0.003 0.000 0.205 282 K C 1.978 178.698 176.600 0.201 0.000 1.050 282 K CA 1.293 57.574 56.287 -0.010 0.000 0.938 282 K CB -0.007 32.492 32.500 -0.001 0.000 0.718 282 K HN 0.212 nan 8.250 nan 0.000 0.442 283 I N 0.403 121.076 120.570 0.173 0.000 2.233 283 I HA -0.229 3.942 4.170 0.003 0.000 0.243 283 I C 2.116 178.247 176.117 0.023 0.000 1.093 283 I CA 0.693 62.068 61.300 0.125 0.000 1.380 283 I CB -0.099 37.868 38.000 -0.055 0.000 1.067 283 I HN -0.035 nan 8.210 nan 0.000 0.413 284 V N 1.180 121.123 119.914 0.049 0.000 2.332 284 V HA -0.236 3.886 4.120 0.003 0.000 0.248 284 V C 2.603 178.739 176.094 0.070 0.000 1.055 284 V CA 2.229 64.576 62.300 0.078 0.000 1.038 284 V CB -1.453 30.506 31.823 0.226 0.000 0.651 284 V HN 0.585 nan 8.190 nan 0.000 0.450 285 G N -0.429 108.422 108.800 0.086 0.000 2.418 285 G HA2 -0.215 3.746 3.960 0.003 0.000 0.217 285 G HA3 -0.215 3.746 3.960 0.003 0.000 0.217 285 G C 1.745 176.651 174.900 0.011 0.000 1.158 285 G CA 1.028 46.171 45.100 0.073 0.000 0.771 285 G HN 0.620 nan 8.290 nan 0.000 0.545 286 A N 0.359 123.172 122.820 -0.012 0.000 1.969 286 A HA 0.109 4.431 4.320 0.003 0.000 0.218 286 A C 2.441 179.798 177.584 -0.379 0.000 1.169 286 A CA 1.623 53.539 52.037 -0.202 0.000 0.635 286 A CB -0.303 18.601 19.000 -0.160 0.000 0.810 286 A HN 0.395 nan 8.150 nan 0.000 0.445 287 M N -0.825 118.638 119.600 -0.228 0.000 2.132 287 M HA -0.119 4.363 4.480 0.003 0.000 0.263 287 M C 2.056 178.282 176.300 -0.124 0.000 1.065 287 M CA 1.323 56.498 55.300 -0.208 0.000 1.122 287 M CB -0.359 32.162 32.600 -0.132 0.000 1.365 287 M HN 0.243 nan 8.290 nan 0.000 0.411 288 V N 0.307 120.193 119.914 -0.046 0.000 2.407 288 V HA -0.267 3.854 4.120 0.003 0.000 0.248 288 V C 2.192 178.336 176.094 0.082 0.000 1.055 288 V CA 1.714 64.034 62.300 0.033 0.000 1.049 288 V CB -0.813 31.055 31.823 0.075 0.000 0.662 288 V HN 0.529 nan 8.190 nan 0.000 0.455 289 Q N -0.557 119.250 119.800 0.011 0.000 2.079 289 Q HA -0.101 4.241 4.340 0.003 0.000 0.200 289 Q C 2.293 178.342 176.000 0.083 0.000 0.974 289 Q CA 1.584 57.431 55.803 0.074 0.000 0.840 289 Q CB -0.153 28.415 28.738 -0.284 0.000 0.898 289 Q HN 0.579 nan 8.270 nan 0.000 0.430 290 I N 0.441 120.869 120.570 -0.236 0.000 2.163 290 I HA -0.269 3.903 4.170 0.003 0.000 0.240 290 I C 2.184 178.338 176.117 0.061 0.000 1.081 290 I CA 1.106 62.288 61.300 -0.197 0.000 1.353 290 I CB -0.220 37.459 38.000 -0.535 0.000 1.054 290 I HN 0.171 nan 8.210 nan 0.000 0.407 291 I N 0.328 120.930 120.570 0.052 0.000 2.286 291 I HA -0.275 3.897 4.170 0.003 0.000 0.248 291 I C 2.523 178.816 176.117 0.294 0.000 1.115 291 I CA 1.474 62.875 61.300 0.169 0.000 1.392 291 I CB -0.566 37.520 38.000 0.144 0.000 1.065 291 I HN 0.250 nan 8.210 nan 0.000 0.418 292 T N -0.329 114.380 114.554 0.259 0.000 2.701 292 T HA -0.179 4.172 4.350 0.003 0.000 0.263 292 T C 1.718 176.538 174.700 0.199 0.000 1.040 292 T CA 1.636 63.873 62.100 0.228 0.000 1.147 292 T CB -0.353 68.646 68.868 0.218 0.000 0.865 292 T HN 0.297 nan 8.240 nan 0.000 0.426 293 Y N 0.391 120.833 120.300 0.236 0.000 2.365 293 Y HA 0.194 4.746 4.550 0.003 0.000 0.293 293 Y C 2.726 178.755 175.900 0.216 0.000 1.119 293 Y CA 0.424 58.669 58.100 0.241 0.000 1.203 293 Y CB 0.080 38.789 38.460 0.415 0.000 1.026 293 Y HN -0.028 nan 8.280 nan 0.000 0.549 294 R N 0.221 120.941 120.500 0.367 0.000 2.066 294 R HA -0.091 4.251 4.340 0.003 0.000 0.224 294 R C 0.891 177.322 176.300 0.219 0.000 1.122 294 R CA 1.724 57.984 56.100 0.267 0.000 0.974 294 R CB 0.086 30.518 30.300 0.221 0.000 0.871 294 R HN 0.255 nan 8.270 nan 0.000 0.435 295 D N -1.020 119.541 120.400 0.269 0.000 2.431 295 D HA -0.080 4.562 4.640 0.003 0.000 0.235 295 D C 1.446 178.005 176.300 0.433 0.000 0.980 295 D CA 0.633 54.844 54.000 0.351 0.000 0.912 295 D CB -0.346 40.694 40.800 0.400 0.000 1.056 295 D HN 0.144 nan 8.370 nan 0.000 0.494 296 Y N 2.097 122.495 120.300 0.164 0.000 2.134 296 Y HA 0.007 4.559 4.550 0.003 0.000 0.283 296 Y C 2.283 178.072 175.900 -0.184 0.000 1.108 296 Y CA 1.163 59.120 58.100 -0.238 0.000 1.096 296 Y CB -0.605 37.599 38.460 -0.427 0.000 1.005 296 Y HN -0.218 nan 8.280 nan 0.000 0.487 297 L N 0.268 121.321 121.223 -0.284 0.000 2.081 297 L HA -0.216 4.125 4.340 0.003 0.000 0.212 297 L C -0.620 176.094 176.870 -0.260 0.000 1.080 297 L CA 1.625 56.219 54.840 -0.409 0.000 0.754 297 L CB -1.819 39.981 42.059 -0.431 0.000 0.893 297 L HN 0.265 nan 8.230 nan 0.000 0.433 298 P HA -0.139 nan 4.420 nan 0.000 0.218 298 P C 1.581 178.827 177.300 -0.089 0.000 1.149 298 P CA 1.015 64.083 63.100 -0.055 0.000 0.817 298 P CB 0.124 31.837 31.700 0.021 0.000 0.785 299 L N -1.928 119.217 121.223 -0.131 0.000 2.478 299 L HA -0.044 4.298 4.340 0.003 0.000 0.223 299 L C 2.055 178.802 176.870 -0.205 0.000 1.140 299 L CA 1.203 55.969 54.840 -0.123 0.000 0.842 299 L CB -0.938 41.086 42.059 -0.058 0.000 0.953 299 L HN -0.131 nan 8.230 nan 0.000 0.452 300 V N -1.316 118.393 119.914 -0.340 0.000 2.374 300 V HA -0.104 4.018 4.120 0.003 0.000 0.241 300 V C 2.054 177.995 176.094 -0.255 0.000 1.034 300 V CA 1.130 63.210 62.300 -0.367 0.000 1.037 300 V CB -0.143 31.352 31.823 -0.547 0.000 0.682 300 V HN 0.256 nan 8.190 nan 0.000 0.463 301 L N -0.133 120.973 121.223 -0.195 0.000 2.209 301 L HA 0.432 4.774 4.340 0.003 0.000 0.207 301 L C 1.190 178.032 176.870 -0.046 0.000 1.094 301 L CA 0.922 55.702 54.840 -0.100 0.000 0.790 301 L CB -0.605 41.431 42.059 -0.039 0.000 0.932 301 L HN 0.550 nan 8.230 nan 0.000 0.447 302 G N -0.538 108.234 108.800 -0.047 0.000 2.699 302 G HA2 -0.155 3.806 3.960 0.003 0.000 0.686 302 G HA3 -0.155 3.806 3.960 0.003 0.000 0.686 302 G C -2.427 172.476 174.900 0.004 0.000 1.301 302 G CA -0.533 44.556 45.100 -0.018 0.000 0.816 302 G HN -0.080 nan 8.290 nan 0.000 0.595 303 P HA -0.058 nan 4.420 nan 0.000 0.215 303 P C 2.135 179.446 177.300 0.019 0.000 1.157 303 P CA 2.613 65.723 63.100 0.018 0.000 0.868 303 P CB -0.021 31.688 31.700 0.015 0.000 0.788 304 T N -0.444 114.119 114.554 0.015 0.000 2.674 304 T HA -0.142 4.210 4.350 0.003 0.000 0.265 304 T C 1.927 176.633 174.700 0.010 0.000 1.039 304 T CA 1.768 63.871 62.100 0.006 0.000 1.150 304 T CB -1.059 67.811 68.868 0.004 0.000 0.864 304 T HN 0.047 nan 8.240 nan 0.000 0.427 305 A N 0.853 123.708 122.820 0.058 0.000 2.015 305 A HA 0.027 4.349 4.320 0.003 0.000 0.219 305 A C 2.206 179.897 177.584 0.177 0.000 1.163 305 A CA 1.434 53.567 52.037 0.161 0.000 0.646 305 A CB -0.600 18.541 19.000 0.236 0.000 0.806 305 A HN 0.388 nan 8.150 nan 0.000 0.448 306 M N -0.073 119.586 119.600 0.098 0.000 2.117 306 M HA -0.069 4.412 4.480 0.003 0.000 0.262 306 M C 2.028 178.376 176.300 0.079 0.000 1.065 306 M CA 1.603 56.959 55.300 0.093 0.000 1.114 306 M CB -0.398 32.236 32.600 0.057 0.000 1.361 306 M HN 0.370 nan 8.290 nan 0.000 0.408 307 R N -0.711 119.810 120.500 0.035 0.000 2.115 307 R HA -0.115 4.227 4.340 0.003 0.000 0.226 307 R C 2.325 178.601 176.300 -0.040 0.000 1.100 307 R CA 1.334 57.440 56.100 0.011 0.000 0.980 307 R CB -0.329 29.970 30.300 -0.002 0.000 0.875 307 R HN 0.423 nan 8.270 nan 0.000 0.445 308 K N -0.012 120.317 120.400 -0.118 0.000 2.031 308 K HA -0.130 4.192 4.320 0.003 0.000 0.205 308 K C 1.268 177.648 176.600 -0.367 0.000 1.049 308 K CA 1.364 57.463 56.287 -0.314 0.000 0.939 308 K CB 0.070 32.236 32.500 -0.557 0.000 0.717 308 K HN 0.111 nan 8.250 nan 0.000 0.438 309 Y N -0.106 120.215 120.300 0.035 0.000 2.503 309 Y HA 0.200 4.751 4.550 0.002 0.000 0.278 309 Y C 0.661 176.605 175.900 0.072 0.000 1.111 309 Y CA 0.280 58.410 58.100 0.051 0.000 1.270 309 Y CB 0.580 39.077 38.460 0.062 0.000 1.063 309 Y HN -0.080 nan 8.280 nan 0.000 0.548 310 L N 2.514 123.852 121.223 0.192 0.000 2.732 310 L HA 0.320 4.662 4.340 0.003 0.000 0.246 310 L C -2.393 174.553 176.870 0.127 0.000 1.407 310 L CA -1.666 53.281 54.840 0.178 0.000 0.861 310 L CB 0.649 42.840 42.059 0.220 0.000 1.161 310 L HN -0.113 nan 8.230 nan 0.000 0.510 311 P HA 0.027 nan 4.420 nan 0.000 0.271 311 P C -0.065 177.283 177.300 0.080 0.000 1.244 311 P CA -0.125 63.008 63.100 0.056 0.000 0.793 311 P CB 0.351 32.062 31.700 0.019 0.000 0.984 312 T N 1.082 115.678 114.554 0.070 0.000 2.849 312 T HA -0.117 4.235 4.350 0.003 0.000 0.289 312 T C 0.255 175.009 174.700 0.091 0.000 1.010 312 T CA 0.513 62.669 62.100 0.092 0.000 1.161 312 T CB -0.671 68.235 68.868 0.062 0.000 0.989 312 T HN 0.248 nan 8.240 nan 0.000 0.523 313 Y N 3.680 123.977 120.300 -0.005 0.000 2.712 313 Y HA 0.053 4.605 4.550 0.002 0.000 0.333 313 Y C 1.250 177.126 175.900 -0.040 0.000 1.225 313 Y CA -0.020 58.046 58.100 -0.056 0.000 1.499 313 Y CB 0.417 38.834 38.460 -0.071 0.000 1.288 313 Y HN 0.611 nan 8.280 nan 0.000 0.575 314 R N 2.190 122.277 120.500 -0.689 0.000 2.013 314 R HA 0.309 4.651 4.340 0.003 0.000 0.198 314 R C -0.286 175.507 176.300 -0.844 0.000 1.407 314 R CA 0.755 56.534 56.100 -0.535 0.000 1.140 314 R CB -0.074 30.034 30.300 -0.320 0.000 1.011 314 R HN 0.726 nan 8.270 nan 0.000 0.472 315 S N -1.424 113.713 115.700 -0.939 0.000 2.636 315 S HA 0.141 4.613 4.470 0.003 0.000 0.266 315 S C -1.433 173.015 174.600 -0.253 0.000 1.147 315 S CA -0.979 56.859 58.200 -0.604 0.000 0.815 315 S CB 0.597 63.666 63.200 -0.219 0.000 1.119 315 S HN 0.233 nan 8.310 nan 0.000 0.470 316 Y N 2.756 123.034 120.300 -0.036 0.000 2.721 316 Y HA 0.417 4.968 4.550 0.001 0.000 0.329 316 Y C 0.027 175.908 175.900 -0.031 0.000 1.211 316 Y CA -0.021 58.100 58.100 0.036 0.000 1.512 316 Y CB 0.232 38.719 38.460 0.045 0.000 1.249 316 Y HN 0.807 nan 8.280 nan 0.000 0.549 317 N N 5.567 124.006 118.700 -0.435 0.000 2.518 317 N HA 0.073 4.815 4.740 0.003 0.000 0.254 317 N C 0.049 175.154 175.510 -0.675 0.000 0.979 317 N CA -0.463 52.299 53.050 -0.480 0.000 0.930 317 N CB 0.557 38.917 38.487 -0.212 0.000 1.152 317 N HN 0.817 nan 8.380 nan 0.000 0.505 318 D N 1.390 121.290 120.400 -0.833 0.000 2.392 318 D HA -0.033 4.609 4.640 0.003 0.000 0.228 318 D C 0.012 176.214 176.300 -0.162 0.000 1.003 318 D CA 0.515 54.218 54.000 -0.495 0.000 0.917 318 D CB 0.208 40.824 40.800 -0.308 0.000 0.890 318 D HN 0.205 nan 8.370 nan 0.000 0.532 319 S N -0.575 115.033 115.700 -0.154 0.000 2.556 319 S HA 0.143 4.614 4.470 0.003 0.000 0.216 319 S C 0.462 175.042 174.600 -0.033 0.000 0.970 319 S CA -0.464 57.695 58.200 -0.069 0.000 0.912 319 S CB 0.746 63.904 63.200 -0.070 0.000 0.790 319 S HN 0.123 nan 8.310 nan 0.000 0.504 320 V N 3.270 123.167 119.914 -0.029 0.000 2.348 320 V HA 0.213 4.335 4.120 0.003 0.000 0.270 320 V C -0.050 176.078 176.094 0.057 0.000 1.037 320 V CA -0.983 61.326 62.300 0.015 0.000 0.872 320 V CB 1.009 32.845 31.823 0.021 0.000 1.002 320 V HN 0.187 nan 8.190 nan 0.000 0.464 321 D N 8.479 128.905 120.400 0.044 0.000 2.382 321 D HA 0.100 4.742 4.640 0.003 0.000 0.259 321 D C -1.301 175.014 176.300 0.024 0.000 1.224 321 D CA -1.480 52.545 54.000 0.043 0.000 0.894 321 D CB 1.697 42.514 40.800 0.028 0.000 1.127 321 D HN 0.317 nan 8.370 nan 0.000 0.487 322 P HA 0.093 nan 4.420 nan 0.000 0.261 322 P C 0.150 177.313 177.300 -0.229 0.000 1.268 322 P CA -0.142 62.919 63.100 -0.065 0.000 0.833 322 P CB 0.544 32.274 31.700 0.050 0.000 1.231 323 R N 0.321 120.726 120.500 -0.158 0.000 2.694 323 R HA 0.232 4.573 4.340 0.003 0.000 0.268 323 R C 0.667 176.849 176.300 -0.196 0.000 1.061 323 R CA -0.481 55.516 56.100 -0.173 0.000 1.133 323 R CB 0.412 30.661 30.300 -0.086 0.000 1.020 323 R HN 0.030 nan 8.270 nan 0.000 0.475 324 I N 2.075 122.528 120.570 -0.195 0.000 2.441 324 I HA 0.086 4.258 4.170 0.003 0.000 0.287 324 I C 0.764 176.824 176.117 -0.095 0.000 1.049 324 I CA -0.075 61.098 61.300 -0.212 0.000 1.381 324 I CB 0.797 38.710 38.000 -0.146 0.000 1.409 324 I HN 0.668 nan 8.210 nan 0.000 0.523 325 A N 5.815 128.583 122.820 -0.086 0.000 2.388 325 A HA 0.141 4.462 4.320 0.003 0.000 0.257 325 A C 1.359 178.974 177.584 0.052 0.000 1.095 325 A CA -0.365 51.667 52.037 -0.008 0.000 0.791 325 A CB 0.153 19.143 19.000 -0.017 0.000 1.029 325 A HN 0.809 nan 8.150 nan 0.000 0.489 326 N N 1.475 120.216 118.700 0.068 0.000 2.094 326 N HA -0.168 4.574 4.740 0.003 0.000 0.191 326 N C 1.652 177.221 175.510 0.097 0.000 1.023 326 N CA 1.893 55.014 53.050 0.119 0.000 0.857 326 N CB -0.180 38.389 38.487 0.137 0.000 1.013 326 N HN 0.507 nan 8.380 nan 0.000 0.426 327 V N 0.547 120.446 119.914 -0.026 0.000 2.490 327 V HA -0.194 3.928 4.120 0.003 0.000 0.250 327 V C 2.069 178.066 176.094 -0.161 0.000 1.061 327 V CA 1.569 63.716 62.300 -0.254 0.000 1.064 327 V CB -0.764 30.502 31.823 -0.928 0.000 0.670 327 V HN 0.310 nan 8.190 nan 0.000 0.461 328 F N 1.827 121.663 119.950 -0.190 0.000 2.171 328 F HA -0.197 4.332 4.527 0.004 0.000 0.300 328 F C 2.642 178.437 175.800 -0.009 0.000 1.090 328 F CA 2.277 60.208 58.000 -0.115 0.000 1.293 328 F CB -0.663 38.245 39.000 -0.154 0.000 1.013 328 F HN 0.399 nan 8.300 nan 0.000 0.486 329 T N -2.165 112.451 114.554 0.104 0.000 2.897 329 T HA -0.238 4.113 4.350 0.003 0.000 0.271 329 T C 1.898 176.571 174.700 -0.045 0.000 1.084 329 T CA 1.757 63.892 62.100 0.058 0.000 1.123 329 T CB -0.665 68.288 68.868 0.143 0.000 0.865 329 T HN 0.496 nan 8.240 nan 0.000 0.496 330 N N 0.488 119.145 118.700 -0.071 0.000 2.499 330 N HA 0.190 4.932 4.740 0.003 0.000 0.182 330 N C 2.285 177.795 175.510 0.000 0.000 1.034 330 N CA 0.767 53.786 53.050 -0.051 0.000 0.882 330 N CB -0.041 38.423 38.487 -0.038 0.000 1.125 330 N HN 0.477 nan 8.380 nan 0.000 0.436 331 A N 0.733 123.500 122.820 -0.089 0.000 1.902 331 A HA -0.134 4.188 4.320 0.003 0.000 0.217 331 A C 1.750 179.324 177.584 -0.017 0.000 1.181 331 A CA 0.902 52.896 52.037 -0.070 0.000 0.623 331 A CB -0.940 17.963 19.000 -0.161 0.000 0.818 331 A HN 0.390 nan 8.150 nan 0.000 0.443 332 F N 0.854 120.542 119.950 -0.437 0.000 2.641 332 F HA 0.003 4.532 4.527 0.004 0.000 0.298 332 F C 1.914 177.655 175.800 -0.099 0.000 1.146 332 F CA 0.535 58.335 58.000 -0.335 0.000 1.464 332 F CB -0.182 38.273 39.000 -0.909 0.000 1.101 332 F HN 0.158 nan 8.300 nan 0.000 0.585 333 R N -0.555 119.851 120.500 -0.157 0.000 2.346 333 R HA -0.151 4.191 4.340 0.003 0.000 0.199 333 R C 1.702 177.875 176.300 -0.211 0.000 1.015 333 R CA 0.684 56.505 56.100 -0.465 0.000 1.058 333 R CB -0.832 29.181 30.300 -0.478 0.000 0.921 333 R HN 0.577 nan 8.270 nan 0.000 0.475 334 Y N -1.106 119.124 120.300 -0.117 0.000 2.315 334 Y HA -0.016 4.536 4.550 0.003 0.000 0.288 334 Y C 1.992 177.841 175.900 -0.084 0.000 1.154 334 Y CA 0.887 58.941 58.100 -0.076 0.000 1.229 334 Y CB -0.853 37.496 38.460 -0.184 0.000 0.980 334 Y HN -0.076 nan 8.280 nan 0.000 0.540 335 G N -0.123 107.845 108.800 -1.387 0.000 2.501 335 G HA2 -0.264 3.698 3.960 0.003 0.000 0.220 335 G HA3 -0.264 3.698 3.960 0.003 0.000 0.220 335 G C 1.110 175.805 174.900 -0.340 0.000 1.114 335 G CA 0.994 45.440 45.100 -1.089 0.000 0.757 335 G HN 0.733 nan 8.290 nan 0.000 0.559 336 H N -0.002 118.954 119.070 -0.191 0.000 2.491 336 H HA -0.060 4.498 4.556 0.003 0.000 0.290 336 H C 2.781 178.123 175.328 0.023 0.000 1.050 336 H CA 1.137 57.154 56.048 -0.051 0.000 1.309 336 H CB 0.249 30.000 29.762 -0.018 0.000 1.392 336 H HN 0.507 nan 8.280 nan 0.000 0.554 337 T N -1.136 113.504 114.554 0.142 0.000 3.085 337 T HA 0.013 4.364 4.350 0.003 0.000 0.263 337 T C 1.643 176.366 174.700 0.039 0.000 1.127 337 T CA 0.313 62.476 62.100 0.105 0.000 1.103 337 T CB -0.144 68.763 68.868 0.065 0.000 0.921 337 T HN 0.266 nan 8.240 nan 0.000 0.510 338 L N 0.145 121.360 121.223 -0.014 0.000 2.529 338 L HA 0.431 4.773 4.340 0.003 0.000 0.223 338 L C 0.773 177.663 176.870 0.034 0.000 1.113 338 L CA -0.157 54.682 54.840 -0.002 0.000 0.861 338 L CB -0.302 41.725 42.059 -0.053 0.000 1.012 338 L HN 0.230 nan 8.230 nan 0.000 0.461 339 I N 1.360 121.955 120.570 0.041 0.000 2.587 339 I HA -0.039 4.133 4.170 0.003 0.000 0.284 339 I C 0.553 176.711 176.117 0.069 0.000 1.134 339 I CA 0.282 61.616 61.300 0.057 0.000 1.410 339 I CB 0.243 38.269 38.000 0.044 0.000 1.392 339 I HN 0.220 nan 8.210 nan 0.000 0.545 340 Q N 8.903 128.771 119.800 0.113 0.000 2.299 340 Q HA 0.200 4.541 4.340 0.003 0.000 0.246 340 Q C -1.491 174.542 176.000 0.056 0.000 0.935 340 Q CA -1.498 54.409 55.803 0.172 0.000 0.887 340 Q CB 1.195 30.162 28.738 0.382 0.000 1.223 340 Q HN 0.432 nan 8.270 nan 0.000 0.439 341 P HA 0.011 nan 4.420 nan 0.000 0.242 341 P C -0.574 176.212 177.300 -0.857 0.000 1.197 341 P CA 0.812 63.647 63.100 -0.441 0.000 0.765 341 P CB 0.256 31.632 31.700 -0.540 0.000 0.936 342 F N -1.028 118.808 119.950 -0.190 0.000 2.629 342 F HA 0.495 5.023 4.527 0.003 0.000 0.316 342 F C 0.373 175.852 175.800 -0.534 0.000 1.081 342 F CA -1.411 56.293 58.000 -0.493 0.000 0.954 342 F CB 1.470 39.908 39.000 -0.936 0.000 1.337 342 F HN -0.370 nan 8.300 nan 0.000 0.474 343 M N 2.637 122.066 119.600 -0.284 0.000 2.088 343 M HA 0.528 5.010 4.480 0.003 0.000 0.346 343 M C -1.942 174.198 176.300 -0.266 0.000 1.111 343 M CA -0.362 54.836 55.300 -0.170 0.000 1.017 343 M CB 0.466 32.981 32.600 -0.141 0.000 1.568 343 M HN 0.465 nan 8.290 nan 0.000 0.445 344 F N 4.380 124.345 119.950 0.024 0.000 2.410 344 F HA 0.537 5.066 4.527 0.003 0.000 0.349 344 F C 0.099 175.875 175.800 -0.040 0.000 1.117 344 F CA -0.482 57.513 58.000 -0.008 0.000 1.104 344 F CB 0.958 39.963 39.000 0.009 0.000 1.122 344 F HN 0.471 nan 8.300 nan 0.000 0.483 345 R N 4.122 124.667 120.500 0.076 0.000 2.534 345 R HA 0.743 5.084 4.340 0.003 0.000 0.301 345 R C -1.382 174.895 176.300 -0.038 0.000 0.961 345 R CA -0.812 55.284 56.100 -0.007 0.000 0.871 345 R CB 2.018 32.286 30.300 -0.053 0.000 1.170 345 R HN 0.615 nan 8.270 nan 0.000 0.446 346 L N 2.093 123.253 121.223 -0.105 0.000 2.370 346 L HA 0.427 4.769 4.340 0.003 0.000 0.266 346 L C -0.155 176.565 176.870 -0.250 0.000 1.002 346 L CA -1.221 53.511 54.840 -0.180 0.000 0.818 346 L CB 1.932 43.839 42.059 -0.254 0.000 1.325 346 L HN 0.656 nan 8.230 nan 0.000 0.418 347 D N 0.199 120.468 120.400 -0.218 0.000 2.414 347 D HA -0.003 4.638 4.640 0.003 0.000 0.259 347 D C 0.885 177.013 176.300 -0.286 0.000 1.269 347 D CA -0.444 53.435 54.000 -0.201 0.000 1.028 347 D CB 0.221 40.947 40.800 -0.124 0.000 1.093 347 D HN 0.590 nan 8.370 nan 0.000 0.545 348 N N -0.523 118.062 118.700 -0.192 0.000 2.430 348 N HA -0.265 4.477 4.740 0.003 0.000 0.186 348 N C 0.881 176.313 175.510 -0.130 0.000 1.032 348 N CA 1.193 54.142 53.050 -0.168 0.000 0.893 348 N CB -0.551 37.890 38.487 -0.077 0.000 0.957 348 N HN 0.660 nan 8.380 nan 0.000 0.442 349 R N -2.014 118.411 120.500 -0.125 0.000 2.609 349 R HA 0.182 4.523 4.340 0.003 0.000 0.326 349 R C -0.617 175.578 176.300 -0.175 0.000 1.090 349 R CA -0.725 55.341 56.100 -0.056 0.000 1.072 349 R CB -0.908 29.399 30.300 0.012 0.000 1.330 349 R HN -0.068 nan 8.270 nan 0.000 0.572 350 Y N 0.081 120.078 120.300 -0.504 0.000 3.721 350 Y HA -0.285 4.267 4.550 0.003 0.000 0.218 350 Y C -0.321 175.373 175.900 -0.343 0.000 1.188 350 Y CA 0.897 58.628 58.100 -0.615 0.000 1.607 350 Y CB -1.458 36.150 38.460 -1.421 0.000 1.496 350 Y HN 0.449 nan 8.280 nan 0.000 0.626 351 Q N -0.158 119.558 119.800 -0.140 0.000 2.257 351 Q HA 0.434 4.776 4.340 0.003 0.000 0.262 351 Q C -2.239 173.717 176.000 -0.074 0.000 0.997 351 Q CA -2.464 53.298 55.803 -0.068 0.000 0.873 351 Q CB 1.031 29.744 28.738 -0.041 0.000 1.312 351 Q HN -0.076 nan 8.270 nan 0.000 0.450 352 P HA -0.060 nan 4.420 nan 0.000 0.258 352 P C -0.426 176.845 177.300 -0.048 0.000 1.172 352 P CA 0.695 63.775 63.100 -0.034 0.000 0.762 352 P CB 0.210 31.898 31.700 -0.021 0.000 0.764 353 M N 4.132 123.697 119.600 -0.058 0.000 2.108 353 M HA 0.082 4.563 4.480 0.003 0.000 0.347 353 M C 0.440 176.711 176.300 -0.047 0.000 1.326 353 M CA -0.270 54.994 55.300 -0.061 0.000 1.126 353 M CB 0.306 32.860 32.600 -0.076 0.000 1.606 353 M HN 0.246 nan 8.290 nan 0.000 0.462 354 E N 5.815 125.992 120.200 -0.038 0.000 2.392 354 E HA 0.168 4.519 4.350 0.003 0.000 0.259 354 E C -1.724 174.863 176.600 -0.023 0.000 1.108 354 E CA -1.185 55.197 56.400 -0.029 0.000 0.916 354 E CB 0.224 29.910 29.700 -0.023 0.000 0.989 354 E HN 0.539 nan 8.360 nan 0.000 0.432 355 P HA 0.185 nan 4.420 nan 0.000 0.268 355 P C -0.507 176.780 177.300 -0.021 0.000 1.329 355 P CA 0.110 63.201 63.100 -0.014 0.000 0.899 355 P CB 0.607 32.305 31.700 -0.003 0.000 1.378 356 N N 1.509 120.191 118.700 -0.029 0.000 2.752 356 N HA 0.149 4.891 4.740 0.003 0.000 0.260 356 N C -2.069 173.401 175.510 -0.068 0.000 1.562 356 N CA -0.933 52.091 53.050 -0.042 0.000 0.788 356 N CB 1.594 40.068 38.487 -0.023 0.000 1.192 356 N HN 0.195 nan 8.380 nan 0.000 0.503 357 P HA 0.044 nan 4.420 nan 0.000 0.236 357 P C -0.068 177.155 177.300 -0.129 0.000 1.177 357 P CA 0.462 63.517 63.100 -0.075 0.000 0.773 357 P CB 0.828 32.498 31.700 -0.050 0.000 0.878 358 R N 0.167 120.543 120.500 -0.207 0.000 2.639 358 R HA 0.341 4.683 4.340 0.003 0.000 0.273 358 R C -0.935 175.241 176.300 -0.206 0.000 1.732 358 R CA -0.402 55.458 56.100 -0.401 0.000 1.586 358 R CB 1.422 31.325 30.300 -0.662 0.000 1.263 358 R HN -0.128 nan 8.270 nan 0.000 0.615 359 V N 3.024 122.870 119.914 -0.114 0.000 2.488 359 V HA 0.198 4.319 4.120 0.003 0.000 0.277 359 V C -1.964 174.161 176.094 0.052 0.000 1.046 359 V CA -1.967 60.319 62.300 -0.022 0.000 0.986 359 V CB 0.995 32.761 31.823 -0.094 0.000 0.989 359 V HN 0.359 nan 8.190 nan 0.000 0.475 360 P HA 0.049 nan 4.420 nan 0.000 0.264 360 P C 0.726 177.855 177.300 -0.285 0.000 1.193 360 P CA -0.151 62.854 63.100 -0.157 0.000 0.763 360 P CB 0.608 32.255 31.700 -0.087 0.000 0.810 361 L N 4.078 125.040 121.223 -0.434 0.000 2.137 361 L HA -0.248 4.094 4.340 0.003 0.000 0.213 361 L C 2.032 178.351 176.870 -0.918 0.000 1.085 361 L CA 2.271 56.736 54.840 -0.624 0.000 0.760 361 L CB -1.223 40.509 42.059 -0.545 0.000 0.893 361 L HN 0.385 nan 8.230 nan 0.000 0.434 362 S N -1.813 113.619 115.700 -0.446 0.000 2.584 362 S HA -0.130 4.342 4.470 0.003 0.000 0.240 362 S C 1.766 176.338 174.600 -0.047 0.000 0.975 362 S CA 0.697 58.823 58.200 -0.124 0.000 0.949 362 S CB -0.355 62.873 63.200 0.046 0.000 0.761 362 S HN 0.467 nan 8.310 nan 0.000 0.536 363 R N 0.121 120.529 120.500 -0.153 0.000 2.565 363 R HA 0.290 4.631 4.340 0.003 0.000 0.347 363 R C 1.179 177.447 176.300 -0.054 0.000 1.010 363 R CA 0.456 56.548 56.100 -0.014 0.000 1.126 363 R CB 1.171 31.488 30.300 0.028 0.000 1.331 363 R HN 0.454 nan 8.270 nan 0.000 0.552 364 V N -3.109 116.662 119.914 -0.239 0.000 3.604 364 V HA 0.395 4.516 4.120 0.003 0.000 0.277 364 V C 0.345 176.354 176.094 -0.141 0.000 1.399 364 V CA -0.128 62.032 62.300 -0.233 0.000 1.034 364 V CB -0.135 31.506 31.823 -0.302 0.000 0.824 364 V HN -0.069 nan 8.190 nan 0.000 0.439 365 F N 2.255 122.219 119.950 0.023 0.000 2.557 365 F HA 0.423 4.952 4.527 0.003 0.000 0.384 365 F C 0.811 176.613 175.800 0.003 0.000 1.057 365 F CA 0.164 58.139 58.000 -0.041 0.000 1.169 365 F CB -0.254 38.876 39.000 0.217 0.000 1.070 365 F HN 0.136 nan 8.300 nan 0.000 0.554 366 F N 0.836 120.889 119.950 0.171 0.000 3.034 366 F HA -0.285 4.243 4.527 0.002 0.000 0.286 366 F C 1.040 176.889 175.800 0.082 0.000 0.804 366 F CA 0.194 58.230 58.000 0.060 0.000 1.161 366 F CB -1.899 37.076 39.000 -0.042 0.000 1.317 366 F HN 0.502 nan 8.300 nan 0.000 0.453 367 A N 0.432 123.347 122.820 0.158 0.000 3.091 367 A HA 0.503 4.825 4.320 0.003 0.000 0.264 367 A C 1.484 179.014 177.584 -0.091 0.000 1.673 367 A CA 0.342 52.412 52.037 0.054 0.000 1.362 367 A CB -0.469 18.446 19.000 -0.142 0.000 1.137 367 A HN 0.518 nan 8.150 nan 0.000 0.617 368 S N 0.881 116.638 115.700 0.095 0.000 2.442 368 S HA -0.180 4.292 4.470 0.003 0.000 0.236 368 S C 1.690 176.341 174.600 0.085 0.000 1.007 368 S CA 0.935 59.218 58.200 0.139 0.000 0.965 368 S CB -0.687 62.510 63.200 -0.005 0.000 0.773 368 S HN 0.992 nan 8.310 nan 0.000 0.504 369 W N 2.431 123.725 121.300 -0.011 0.000 2.392 369 W HA 0.027 4.689 4.660 0.003 0.000 0.279 369 W C 1.609 178.116 176.519 -0.020 0.000 1.225 369 W CA 0.552 57.865 57.345 -0.053 0.000 1.233 369 W CB -0.765 28.652 29.460 -0.072 0.000 1.122 369 W HN 0.295 nan 8.180 nan 0.000 0.561 370 R N 0.835 120.844 120.500 -0.819 0.000 2.115 370 R HA -0.065 4.277 4.340 0.003 0.000 0.226 370 R C 2.383 178.507 176.300 -0.293 0.000 1.100 370 R CA 1.579 57.212 56.100 -0.777 0.000 0.980 370 R CB -0.532 29.246 30.300 -0.870 0.000 0.875 370 R HN 0.108 nan 8.270 nan 0.000 0.445 371 V N 0.423 120.255 119.914 -0.137 0.000 2.323 371 V HA -0.181 3.941 4.120 0.003 0.000 0.244 371 V C 2.313 178.408 176.094 0.002 0.000 1.041 371 V CA 1.466 63.748 62.300 -0.031 0.000 1.025 371 V CB -0.227 31.638 31.823 0.070 0.000 0.656 371 V HN 0.083 nan 8.190 nan 0.000 0.451 372 V N -0.181 119.757 119.914 0.040 0.000 2.307 372 V HA -0.158 3.964 4.120 0.003 0.000 0.245 372 V C 2.007 178.059 176.094 -0.071 0.000 1.045 372 V CA 1.919 64.185 62.300 -0.056 0.000 1.024 372 V CB -0.436 31.242 31.823 -0.240 0.000 0.651 372 V HN 0.447 nan 8.190 nan 0.000 0.449 373 L N -0.969 120.245 121.223 -0.014 0.000 2.590 373 L HA 0.235 4.576 4.340 0.003 0.000 0.227 373 L C 1.267 178.168 176.870 0.050 0.000 1.099 373 L CA 0.418 55.290 54.840 0.054 0.000 0.872 373 L CB 0.026 42.183 42.059 0.162 0.000 1.088 373 L HN 0.266 nan 8.230 nan 0.000 0.479 374 E N 0.577 120.764 120.200 -0.023 0.000 2.651 374 E HA 0.279 4.631 4.350 0.003 0.000 0.213 374 E C 0.815 177.382 176.600 -0.056 0.000 1.028 374 E CA 0.278 56.648 56.400 -0.049 0.000 1.183 374 E CB 0.654 30.271 29.700 -0.137 0.000 1.188 374 E HN 0.372 nan 8.360 nan 0.000 0.444 375 G N 0.534 109.316 108.800 -0.031 0.000 2.163 375 G HA2 -0.196 3.765 3.960 0.003 0.000 0.213 375 G HA3 -0.196 3.765 3.960 0.003 0.000 0.213 375 G C 0.665 175.541 174.900 -0.041 0.000 0.991 375 G CA -0.229 44.850 45.100 -0.034 0.000 0.653 375 G HN 0.804 nan 8.290 nan 0.000 0.518 376 G N -0.284 108.491 108.800 -0.041 0.000 2.593 376 G HA2 -0.033 3.929 3.960 0.003 0.000 0.237 376 G HA3 -0.033 3.929 3.960 0.003 0.000 0.237 376 G C 1.045 175.907 174.900 -0.063 0.000 1.312 376 G CA 0.889 45.962 45.100 -0.044 0.000 0.896 376 G HN 1.766 nan 8.290 nan 0.000 0.574 377 I N -2.446 118.086 120.570 -0.064 0.000 3.226 377 I HA 0.222 4.394 4.170 0.003 0.000 0.277 377 I C 1.645 177.726 176.117 -0.061 0.000 1.243 377 I CA 1.600 62.860 61.300 -0.067 0.000 1.459 377 I CB -0.222 37.735 38.000 -0.072 0.000 1.093 377 I HN 0.298 nan 8.210 nan 0.000 0.453 378 D N 2.898 123.260 120.400 -0.064 0.000 2.092 378 D HA -0.104 4.537 4.640 0.003 0.000 0.193 378 D C -0.366 175.871 176.300 -0.105 0.000 0.994 378 D CA 1.703 55.657 54.000 -0.076 0.000 0.828 378 D CB -1.699 39.055 40.800 -0.076 0.000 0.963 378 D HN 0.340 nan 8.370 nan 0.000 0.450 379 P HA -0.044 nan 4.420 nan 0.000 0.218 379 P C 1.537 178.784 177.300 -0.089 0.000 1.149 379 P CA 0.827 63.854 63.100 -0.121 0.000 0.817 379 P CB 0.057 31.697 31.700 -0.099 0.000 0.785 380 I N -1.625 118.907 120.570 -0.064 0.000 2.233 380 I HA -0.188 3.983 4.170 0.003 0.000 0.243 380 I C 2.243 178.358 176.117 -0.005 0.000 1.093 380 I CA 1.234 62.516 61.300 -0.030 0.000 1.380 380 I CB -0.641 37.336 38.000 -0.039 0.000 1.067 380 I HN -0.112 nan 8.210 nan 0.000 0.413 381 L N 0.238 121.450 121.223 -0.018 0.000 2.056 381 L HA -0.161 4.180 4.340 0.003 0.000 0.207 381 L C 2.779 179.671 176.870 0.035 0.000 1.078 381 L CA 1.327 56.173 54.840 0.010 0.000 0.749 381 L CB -0.515 41.543 42.059 -0.003 0.000 0.901 381 L HN 0.151 nan 8.230 nan 0.000 0.433 382 R N -0.254 120.222 120.500 -0.040 0.000 2.096 382 R HA -0.107 4.234 4.340 0.003 0.000 0.235 382 R C 2.325 178.639 176.300 0.023 0.000 1.127 382 R CA 1.216 57.257 56.100 -0.097 0.000 0.968 382 R CB -0.575 29.395 30.300 -0.550 0.000 0.861 382 R HN 0.435 nan 8.270 nan 0.000 0.440 383 G N 0.874 109.680 108.800 0.010 0.000 2.408 383 G HA2 -0.195 3.767 3.960 0.003 0.000 0.217 383 G HA3 -0.195 3.767 3.960 0.003 0.000 0.217 383 G C 1.431 176.398 174.900 0.113 0.000 1.150 383 G CA 0.255 45.404 45.100 0.081 0.000 0.776 383 G HN 0.123 nan 8.290 nan 0.000 0.542 384 L N -0.225 121.067 121.223 0.115 0.000 2.046 384 L HA -0.030 4.311 4.340 0.003 0.000 0.208 384 L C 3.074 180.026 176.870 0.138 0.000 1.077 384 L CA 1.007 55.918 54.840 0.119 0.000 0.747 384 L CB -0.291 41.831 42.059 0.104 0.000 0.896 384 L HN 0.233 nan 8.230 nan 0.000 0.432 385 M N -0.922 118.793 119.600 0.191 0.000 2.156 385 M HA -0.081 4.400 4.480 0.003 0.000 0.264 385 M C 2.011 178.546 176.300 0.393 0.000 1.067 385 M CA 1.641 57.094 55.300 0.254 0.000 1.131 385 M CB -0.276 32.532 32.600 0.346 0.000 1.368 385 M HN 0.249 nan 8.290 nan 0.000 0.416 386 A N -0.424 122.655 122.820 0.432 0.000 2.345 386 A HA 0.179 4.501 4.320 0.003 0.000 0.225 386 A C 0.395 178.046 177.584 0.112 0.000 1.243 386 A CA 0.131 52.375 52.037 0.345 0.000 0.875 386 A CB -0.213 18.931 19.000 0.241 0.000 0.929 386 A HN 0.278 nan 8.150 nan 0.000 0.502 387 T N 1.976 116.544 114.554 0.024 0.000 2.829 387 T HA 0.520 4.871 4.350 0.003 0.000 0.280 387 T C -2.914 171.728 174.700 -0.096 0.000 0.999 387 T CA -1.077 60.921 62.100 -0.170 0.000 0.983 387 T CB 1.766 70.351 68.868 -0.471 0.000 0.968 387 T HN -0.009 nan 8.240 nan 0.000 0.446 388 P HA 0.430 nan 4.420 nan 0.000 0.275 388 P C -0.734 176.554 177.300 -0.020 0.000 1.228 388 P CA -0.419 62.664 63.100 -0.029 0.000 0.786 388 P CB 0.464 32.150 31.700 -0.023 0.000 0.927 389 A N 2.549 125.388 122.820 0.031 0.000 2.296 389 A HA 0.276 4.598 4.320 0.003 0.000 0.264 389 A C 0.279 177.892 177.584 0.050 0.000 1.097 389 A CA -0.341 51.728 52.037 0.052 0.000 0.811 389 A CB 0.047 19.089 19.000 0.069 0.000 1.072 389 A HN 0.534 nan 8.150 nan 0.000 0.495 390 K N 0.381 120.818 120.400 0.061 0.000 2.249 390 K HA 0.392 4.713 4.320 0.003 0.000 0.280 390 K C -0.865 175.764 176.600 0.049 0.000 1.033 390 K CA -0.471 55.852 56.287 0.061 0.000 0.946 390 K CB 0.501 33.043 32.500 0.070 0.000 1.005 390 K HN 0.514 nan 8.250 nan 0.000 0.469 391 L N 3.742 124.991 121.223 0.045 0.000 2.350 391 L HA 0.247 4.588 4.340 0.003 0.000 0.275 391 L C -0.499 176.393 176.870 0.035 0.000 1.099 391 L CA -0.081 54.783 54.840 0.038 0.000 0.808 391 L CB 0.947 43.026 42.059 0.033 0.000 1.149 391 L HN 0.700 nan 8.230 nan 0.000 0.442 392 N N 4.438 123.157 118.700 0.032 0.000 2.406 392 N HA 0.301 5.042 4.740 0.003 0.000 0.251 392 N C -1.056 174.461 175.510 0.010 0.000 1.069 392 N CA -0.008 53.056 53.050 0.022 0.000 0.947 392 N CB 0.339 38.839 38.487 0.020 0.000 1.111 392 N HN 0.563 nan 8.380 nan 0.000 0.497 393 R N 2.556 123.061 120.500 0.009 0.000 2.711 393 R HA 0.201 4.542 4.340 0.003 0.000 0.284 393 R C 0.822 177.118 176.300 -0.006 0.000 0.968 393 R CA -0.656 55.447 56.100 0.004 0.000 0.924 393 R CB 1.429 31.735 30.300 0.011 0.000 1.162 393 R HN 0.623 nan 8.270 nan 0.000 0.465 394 Q N 0.904 120.696 119.800 -0.012 0.000 2.376 394 Q HA -0.186 4.156 4.340 0.003 0.000 0.211 394 Q C 0.776 176.770 176.000 -0.011 0.000 0.986 394 Q CA 1.550 57.340 55.803 -0.021 0.000 0.886 394 Q CB 0.022 28.747 28.738 -0.022 0.000 0.927 394 Q HN 0.465 nan 8.270 nan 0.000 0.457 395 N N -1.271 117.430 118.700 0.001 0.000 2.238 395 N HA 0.005 4.747 4.740 0.003 0.000 0.235 395 N C -0.513 175.007 175.510 0.016 0.000 1.209 395 N CA -0.007 53.047 53.050 0.008 0.000 0.879 395 N CB 0.690 39.182 38.487 0.007 0.000 1.136 395 N HN 0.076 nan 8.380 nan 0.000 0.517 396 Q N 0.587 120.397 119.800 0.018 0.000 2.706 396 Q HA 0.390 4.731 4.340 0.003 0.000 0.335 396 Q C 0.481 176.501 176.000 0.033 0.000 0.796 396 Q CA -0.120 55.699 55.803 0.027 0.000 1.046 396 Q CB 0.679 29.433 28.738 0.027 0.000 1.448 396 Q HN 0.165 nan 8.270 nan 0.000 0.385 397 I N 0.269 120.861 120.570 0.038 0.000 2.133 397 I HA -0.056 4.115 4.170 0.003 0.000 0.238 397 I C 0.915 177.095 176.117 0.105 0.000 1.074 397 I CA 0.925 62.255 61.300 0.050 0.000 1.342 397 I CB 0.225 38.248 38.000 0.039 0.000 1.053 397 I HN 0.252 nan 8.210 nan 0.000 0.404 398 A N 0.126 123.020 122.820 0.123 0.000 2.488 398 A HA 0.562 4.884 4.320 0.003 0.000 0.298 398 A C -0.567 177.052 177.584 0.059 0.000 1.044 398 A CA -0.644 51.465 52.037 0.121 0.000 0.693 398 A CB 1.086 20.206 19.000 0.199 0.000 1.272 398 A HN 0.054 nan 8.150 nan 0.000 0.402 399 V N 0.114 120.046 119.914 0.030 0.000 2.963 399 V HA 0.270 4.392 4.120 0.003 0.000 0.306 399 V C 0.586 176.665 176.094 -0.024 0.000 1.077 399 V CA 0.382 62.681 62.300 -0.002 0.000 1.124 399 V CB 0.609 32.418 31.823 -0.023 0.000 0.987 399 V HN 0.775 nan 8.190 nan 0.000 0.487 400 D N 1.109 121.489 120.400 -0.033 0.000 2.350 400 D HA -0.055 4.587 4.640 0.003 0.000 0.216 400 D C 1.898 178.169 176.300 -0.049 0.000 0.968 400 D CA 0.848 54.825 54.000 -0.039 0.000 0.894 400 D CB 0.114 40.895 40.800 -0.031 0.000 0.909 400 D HN 0.739 nan 8.370 nan 0.000 0.520 401 E N 0.114 120.273 120.200 -0.068 0.000 2.150 401 E HA -0.100 4.251 4.350 0.003 0.000 0.193 401 E C 2.214 178.839 176.600 0.042 0.000 0.985 401 E CA 0.561 56.928 56.400 -0.054 0.000 0.814 401 E CB 0.100 29.711 29.700 -0.149 0.000 0.752 401 E HN 0.564 nan 8.360 nan 0.000 0.466 402 I N -3.306 117.255 120.570 -0.014 0.000 3.939 402 I HA 0.199 4.370 4.170 0.003 0.000 0.313 402 I C 2.309 178.326 176.117 -0.167 0.000 1.274 402 I CA 0.025 61.263 61.300 -0.103 0.000 1.301 402 I CB 0.091 37.996 38.000 -0.159 0.000 1.105 402 I HN -0.175 nan 8.210 nan 0.000 0.427 403 R N 0.935 121.373 120.500 -0.103 0.000 2.173 403 R HA 0.075 4.417 4.340 0.003 0.000 0.208 403 R C 1.614 177.865 176.300 -0.081 0.000 1.035 403 R CA 0.883 56.926 56.100 -0.096 0.000 1.004 403 R CB 0.358 30.628 30.300 -0.050 0.000 0.917 403 R HN 0.390 nan 8.270 nan 0.000 0.462 404 E N -0.670 119.494 120.200 -0.060 0.000 2.367 404 E HA 0.080 4.432 4.350 0.003 0.000 0.204 404 E C 0.698 177.281 176.600 -0.028 0.000 0.840 404 E CA 0.295 56.670 56.400 -0.041 0.000 1.051 404 E CB 0.716 30.400 29.700 -0.027 0.000 1.051 404 E HN 0.160 nan 8.360 nan 0.000 0.509 405 R N 0.927 121.422 120.500 -0.009 0.000 2.652 405 R HA 0.254 4.596 4.340 0.003 0.000 0.372 405 R C 0.061 176.419 176.300 0.097 0.000 1.104 405 R CA -0.316 55.811 56.100 0.045 0.000 1.072 405 R CB 0.373 30.707 30.300 0.058 0.000 1.367 405 R HN -0.093 nan 8.270 nan 0.000 0.577 406 L N 1.445 122.622 121.223 -0.077 0.000 2.534 406 L HA 0.046 4.387 4.340 0.003 0.000 0.271 406 L C 0.139 176.856 176.870 -0.256 0.000 1.178 406 L CA 1.007 55.605 54.840 -0.402 0.000 0.907 406 L CB -0.519 41.109 42.059 -0.718 0.000 1.164 406 L HN 0.439 nan 8.230 nan 0.000 0.482 407 F N 2.274 122.124 119.950 -0.168 0.000 3.093 407 F HA -0.357 4.171 4.527 0.003 0.000 0.287 407 F C 1.653 177.530 175.800 0.129 0.000 0.882 407 F CA 0.826 58.865 58.000 0.066 0.000 1.063 407 F CB -1.198 37.819 39.000 0.028 0.000 1.097 407 F HN 0.751 nan 8.300 nan 0.000 0.604 408 E N 0.909 121.300 120.200 0.319 0.000 2.097 408 E HA -0.261 4.091 4.350 0.003 0.000 0.196 408 E C 1.881 178.588 176.600 0.179 0.000 1.000 408 E CA 1.944 58.463 56.400 0.198 0.000 0.804 408 E CB -0.033 29.762 29.700 0.158 0.000 0.740 408 E HN 0.700 nan 8.360 nan 0.000 0.454 409 Q N -0.347 119.585 119.800 0.220 0.000 2.297 409 Q HA -0.072 4.269 4.340 0.003 0.000 0.204 409 Q C 1.872 177.947 176.000 0.125 0.000 0.962 409 Q CA 1.236 57.137 55.803 0.162 0.000 0.879 409 Q CB 0.495 29.343 28.738 0.184 0.000 0.947 409 Q HN 0.355 nan 8.270 nan 0.000 0.462 410 V N -2.332 117.668 119.914 0.144 0.000 3.271 410 V HA 0.331 4.453 4.120 0.003 0.000 0.327 410 V C 0.076 176.181 176.094 0.018 0.000 1.389 410 V CA -0.247 62.077 62.300 0.039 0.000 1.156 410 V CB -0.647 31.136 31.823 -0.066 0.000 1.103 410 V HN 0.180 nan 8.190 nan 0.000 0.453 411 M N -0.950 118.690 119.600 0.066 0.000 2.833 411 M HA 0.489 4.971 4.480 0.003 0.000 0.270 411 M C 0.732 177.065 176.300 0.056 0.000 1.209 411 M CA -0.639 54.694 55.300 0.056 0.000 0.826 411 M CB 1.451 34.101 32.600 0.083 0.000 1.657 411 M HN -0.004 nan 8.290 nan 0.000 0.492 412 R N 0.727 121.253 120.500 0.043 0.000 2.159 412 R HA 0.221 4.562 4.340 0.003 0.000 0.237 412 R C 0.221 176.541 176.300 0.033 0.000 1.131 412 R CA 1.483 57.602 56.100 0.031 0.000 0.982 412 R CB 0.025 30.338 30.300 0.022 0.000 0.868 412 R HN 0.718 nan 8.270 nan 0.000 0.453 413 I N -0.399 120.196 120.570 0.042 0.000 2.913 413 I HA 0.403 4.574 4.170 0.003 0.000 0.302 413 I C -0.831 175.312 176.117 0.044 0.000 1.246 413 I CA -1.180 60.141 61.300 0.033 0.000 1.010 413 I CB 2.238 40.248 38.000 0.016 0.000 1.259 413 I HN 0.176 nan 8.210 nan 0.000 0.434 414 G N 6.140 114.959 108.800 0.032 0.000 2.403 414 G HA2 0.470 4.431 3.960 0.003 0.000 0.259 414 G HA3 0.470 4.431 3.960 0.003 0.000 0.259 414 G C -0.516 174.372 174.900 -0.020 0.000 1.244 414 G CA -0.441 44.673 45.100 0.024 0.000 0.849 414 G HN 0.519 nan 8.290 nan 0.000 0.532 415 L N 1.155 122.339 121.223 -0.066 0.000 2.431 415 L HA 0.422 4.764 4.340 0.003 0.000 0.260 415 L C -0.148 176.624 176.870 -0.163 0.000 1.098 415 L CA -0.941 53.830 54.840 -0.115 0.000 0.800 415 L CB 1.280 43.241 42.059 -0.163 0.000 1.210 415 L HN 0.367 nan 8.230 nan 0.000 0.465 416 D N 0.846 121.150 120.400 -0.159 0.000 2.454 416 D HA 0.159 4.801 4.640 0.003 0.000 0.247 416 D C 0.377 176.540 176.300 -0.228 0.000 1.129 416 D CA -0.522 53.377 54.000 -0.168 0.000 0.877 416 D CB 1.605 42.335 40.800 -0.116 0.000 1.082 416 D HN 0.289 nan 8.370 nan 0.000 0.537 417 L N 6.437 127.472 121.223 -0.315 0.000 2.012 417 L HA 0.051 4.392 4.340 0.003 0.000 0.210 417 L C -1.032 175.584 176.870 -0.423 0.000 1.073 417 L CA 1.984 56.576 54.840 -0.414 0.000 0.748 417 L CB -1.195 40.521 42.059 -0.573 0.000 0.891 417 L HN 0.353 nan 8.230 nan 0.000 0.431 418 P HA -0.131 nan 4.420 nan 0.000 0.215 418 P C 1.538 178.627 177.300 -0.353 0.000 1.153 418 P CA 1.981 64.742 63.100 -0.565 0.000 0.853 418 P CB -0.141 31.450 31.700 -0.181 0.000 0.788 419 A N -0.752 121.951 122.820 -0.195 0.000 1.898 419 A HA -0.153 4.169 4.320 0.003 0.000 0.216 419 A C 2.183 179.682 177.584 -0.140 0.000 1.181 419 A CA 1.335 53.294 52.037 -0.130 0.000 0.620 419 A CB -1.647 17.286 19.000 -0.112 0.000 0.819 419 A HN 0.099 nan 8.150 nan 0.000 0.442 420 L N -0.261 120.878 121.223 -0.139 0.000 2.042 420 L HA -0.254 4.087 4.340 0.003 0.000 0.210 420 L C 2.338 179.191 176.870 -0.028 0.000 1.076 420 L CA 1.753 56.580 54.840 -0.022 0.000 0.749 420 L CB -0.741 41.300 42.059 -0.031 0.000 0.893 420 L HN 0.522 nan 8.230 nan 0.000 0.432 421 N N -0.346 118.232 118.700 -0.204 0.000 2.104 421 N HA -0.207 4.534 4.740 0.003 0.000 0.190 421 N C 1.913 177.368 175.510 -0.091 0.000 1.024 421 N CA 1.304 54.200 53.050 -0.257 0.000 0.853 421 N CB -0.133 37.912 38.487 -0.737 0.000 1.008 421 N HN 0.349 nan 8.380 nan 0.000 0.424 422 M N 0.050 119.618 119.600 -0.053 0.000 2.200 422 M HA -0.114 4.368 4.480 0.003 0.000 0.265 422 M C 2.252 178.559 176.300 0.013 0.000 1.066 422 M CA 1.144 56.476 55.300 0.054 0.000 1.127 422 M CB -0.084 32.580 32.600 0.106 0.000 1.379 422 M HN 0.053 nan 8.290 nan 0.000 0.420 423 Q N 0.696 120.441 119.800 -0.093 0.000 2.119 423 Q HA -0.160 4.181 4.340 0.003 0.000 0.201 423 Q C 1.966 177.925 176.000 -0.067 0.000 0.972 423 Q CA 1.631 57.270 55.803 -0.273 0.000 0.847 423 Q CB -0.076 28.238 28.738 -0.707 0.000 0.903 423 Q HN 0.188 nan 8.270 nan 0.000 0.433 424 R N -0.214 120.373 120.500 0.146 0.000 2.075 424 R HA -0.062 4.280 4.340 0.003 0.000 0.232 424 R C 2.182 178.513 176.300 0.052 0.000 1.126 424 R CA 1.839 58.090 56.100 0.251 0.000 0.963 424 R CB -0.628 29.725 30.300 0.088 0.000 0.858 424 R HN 0.421 nan 8.270 nan 0.000 0.435 425 S N -0.135 115.590 115.700 0.042 0.000 2.399 425 S HA -0.145 4.327 4.470 0.003 0.000 0.231 425 S C 1.952 176.657 174.600 0.176 0.000 1.022 425 S CA 1.040 59.290 58.200 0.084 0.000 0.983 425 S CB -0.309 62.956 63.200 0.107 0.000 0.803 425 S HN 0.365 nan 8.310 nan 0.000 0.480 426 R N 1.200 121.813 120.500 0.188 0.000 2.073 426 R HA 0.013 4.354 4.340 0.003 0.000 0.229 426 R C 2.211 178.657 176.300 0.242 0.000 1.120 426 R CA 1.319 57.549 56.100 0.216 0.000 0.967 426 R CB -0.546 29.901 30.300 0.245 0.000 0.862 426 R HN 0.493 nan 8.270 nan 0.000 0.436 427 D N 0.414 121.014 120.400 0.334 0.000 2.123 427 D HA -0.181 4.461 4.640 0.003 0.000 0.196 427 D C 1.244 177.772 176.300 0.379 0.000 0.992 427 D CA 1.382 55.613 54.000 0.385 0.000 0.833 427 D CB -0.050 41.148 40.800 0.663 0.000 0.954 427 D HN 0.412 nan 8.370 nan 0.000 0.455 428 H N -1.353 117.822 119.070 0.174 0.000 2.533 428 H HA 0.235 4.793 4.556 0.003 0.000 0.271 428 H C 1.100 176.497 175.328 0.116 0.000 1.000 428 H CA 0.030 56.159 56.048 0.134 0.000 1.149 428 H CB 0.224 30.066 29.762 0.133 0.000 1.375 428 H HN 0.279 nan 8.280 nan 0.000 0.582 429 G N 1.744 110.676 108.800 0.220 0.000 2.305 429 G HA2 -0.299 3.663 3.960 0.003 0.000 0.287 429 G HA3 -0.299 3.663 3.960 0.003 0.000 0.287 429 G C 0.122 175.130 174.900 0.179 0.000 1.036 429 G CA 0.008 45.201 45.100 0.155 0.000 0.887 429 G HN 0.295 nan 8.290 nan 0.000 0.505 430 L N 0.130 121.492 121.223 0.233 0.000 2.380 430 L HA 0.330 4.672 4.340 0.003 0.000 0.273 430 L C -1.182 175.868 176.870 0.300 0.000 1.138 430 L CA -1.894 53.132 54.840 0.310 0.000 0.832 430 L CB 0.532 42.778 42.059 0.312 0.000 1.124 430 L HN -0.018 nan 8.230 nan 0.000 0.454 431 P HA 0.072 nan 4.420 nan 0.000 0.271 431 P C 0.096 177.529 177.300 0.222 0.000 1.233 431 P CA -0.251 62.901 63.100 0.085 0.000 0.789 431 P CB 0.509 32.018 31.700 -0.318 0.000 0.951 432 G N -0.610 108.254 108.800 0.106 0.000 2.621 432 G HA2 -0.008 3.953 3.960 0.003 0.000 0.271 432 G HA3 -0.008 3.953 3.960 0.003 0.000 0.271 432 G C 0.346 175.391 174.900 0.241 0.000 1.236 432 G CA -0.183 45.012 45.100 0.159 0.000 0.958 432 G HN 0.492 nan 8.290 nan 0.000 0.512 433 Y N 0.450 120.802 120.300 0.087 0.000 2.040 433 Y HA -0.278 4.273 4.550 0.003 0.000 0.275 433 Y C 2.722 178.686 175.900 0.106 0.000 1.171 433 Y CA 2.732 60.895 58.100 0.104 0.000 1.123 433 Y CB -0.224 38.230 38.460 -0.010 0.000 0.963 433 Y HN 0.435 nan 8.280 nan 0.000 0.493 434 N N 0.344 119.047 118.700 0.006 0.000 2.149 434 N HA -0.182 4.559 4.740 0.003 0.000 0.188 434 N C 1.937 177.377 175.510 -0.117 0.000 1.019 434 N CA 1.445 54.433 53.050 -0.102 0.000 0.857 434 N CB -0.795 37.698 38.487 0.009 0.000 0.997 434 N HN 0.575 nan 8.380 nan 0.000 0.426 435 A N -0.243 122.498 122.820 -0.131 0.000 1.902 435 A HA -0.118 4.204 4.320 0.003 0.000 0.217 435 A C 2.075 179.470 177.584 -0.316 0.000 1.181 435 A CA 1.094 52.977 52.037 -0.256 0.000 0.623 435 A CB -1.049 17.723 19.000 -0.380 0.000 0.818 435 A HN 0.436 nan 8.150 nan 0.000 0.443 436 W N -0.395 120.887 121.300 -0.030 0.000 2.436 436 W HA -0.030 4.631 4.660 0.002 0.000 0.284 436 W C 2.560 179.091 176.519 0.020 0.000 1.225 436 W CA 0.664 58.016 57.345 0.011 0.000 1.271 436 W CB -0.005 29.436 29.460 -0.032 0.000 1.114 436 W HN 0.165 nan 8.180 nan 0.000 0.559 437 R N 0.337 120.844 120.500 0.012 0.000 2.073 437 R HA -0.108 4.234 4.340 0.003 0.000 0.234 437 R C 2.044 178.348 176.300 0.006 0.000 1.134 437 R CA 1.351 57.405 56.100 -0.077 0.000 0.952 437 R CB -0.978 29.154 30.300 -0.281 0.000 0.850 437 R HN 0.266 nan 8.270 nan 0.000 0.433 438 R N 0.084 120.577 120.500 -0.012 0.000 2.083 438 R HA -0.169 4.173 4.340 0.003 0.000 0.237 438 R C 2.253 178.576 176.300 0.038 0.000 1.137 438 R CA 1.671 57.767 56.100 -0.006 0.000 0.951 438 R CB -0.471 29.808 30.300 -0.034 0.000 0.851 438 R HN 0.154 nan 8.270 nan 0.000 0.434 439 F N 0.590 120.503 119.950 -0.061 0.000 2.120 439 F HA -0.249 4.279 4.527 0.002 0.000 0.300 439 F C 1.809 177.650 175.800 0.068 0.000 1.095 439 F CA 1.481 59.476 58.000 -0.009 0.000 1.249 439 F CB -0.360 38.645 39.000 0.008 0.000 0.995 439 F HN 0.064 nan 8.300 nan 0.000 0.480 440 c N 1.007 119.644 118.600 0.061 0.000 2.576 440 c HA 0.355 4.927 4.570 0.003 0.000 0.267 440 c C 1.873 175.946 174.090 -0.028 0.000 1.364 440 c CA 0.690 57.013 56.329 -0.009 0.000 1.723 440 c CB -1.470 41.130 42.510 0.151 0.000 1.778 440 c HN 0.912 nan 8.230 nan 0.000 0.572 441 G N 0.807 109.579 108.800 -0.046 0.000 2.160 441 G HA2 -0.237 3.725 3.960 0.003 0.000 0.251 441 G HA3 -0.237 3.725 3.960 0.003 0.000 0.251 441 G C -0.156 174.738 174.900 -0.011 0.000 1.008 441 G CA -0.023 45.055 45.100 -0.036 0.000 0.724 441 G HN 0.538 nan 8.290 nan 0.000 0.514 442 L N -0.018 121.203 121.223 -0.003 0.000 2.334 442 L HA 0.504 4.845 4.340 0.003 0.000 0.275 442 L C -1.922 174.938 176.870 -0.018 0.000 1.036 442 L CA -2.573 52.265 54.840 -0.003 0.000 0.807 442 L CB 1.636 43.694 42.059 -0.001 0.000 1.231 442 L HN -0.159 nan 8.230 nan 0.000 0.438 443 P HA 0.032 nan 4.420 nan 0.000 0.266 443 P C -1.391 175.903 177.300 -0.009 0.000 1.195 443 P CA -0.110 62.989 63.100 -0.002 0.000 0.768 443 P CB 0.394 32.101 31.700 0.013 0.000 0.838 444 Q N 3.986 123.783 119.800 -0.004 0.000 2.425 444 Q HA 0.305 4.646 4.340 0.003 0.000 0.254 444 Q C -2.143 173.884 176.000 0.045 0.000 1.032 444 Q CA -1.893 53.911 55.803 0.002 0.000 0.798 444 Q CB 0.541 29.270 28.738 -0.015 0.000 1.210 444 Q HN 0.354 nan 8.270 nan 0.000 0.491 445 P HA -0.037 nan 4.420 nan 0.000 0.267 445 P C -0.374 176.976 177.300 0.084 0.000 1.205 445 P CA 0.096 63.250 63.100 0.090 0.000 0.765 445 P CB 1.359 33.133 31.700 0.124 0.000 0.828 446 E N 0.913 121.148 120.200 0.058 0.000 2.372 446 E HA 0.040 4.391 4.350 0.003 0.000 0.201 446 E C 1.031 177.660 176.600 0.047 0.000 0.938 446 E CA 0.840 57.271 56.400 0.051 0.000 0.944 446 E CB -0.071 29.651 29.700 0.037 0.000 0.937 446 E HN 0.582 nan 8.360 nan 0.000 0.495 447 T N -2.005 112.574 114.554 0.042 0.000 2.948 447 T HA 0.330 4.682 4.350 0.003 0.000 0.285 447 T C 1.220 175.943 174.700 0.037 0.000 1.019 447 T CA -0.511 61.611 62.100 0.036 0.000 1.013 447 T CB 2.017 70.902 68.868 0.029 0.000 1.117 447 T HN -0.180 nan 8.240 nan 0.000 0.533 448 V N 1.358 121.291 119.914 0.031 0.000 2.626 448 V HA 0.106 4.228 4.120 0.003 0.000 0.252 448 V C 2.288 178.396 176.094 0.024 0.000 1.067 448 V CA 2.581 64.897 62.300 0.027 0.000 1.081 448 V CB -1.189 30.648 31.823 0.023 0.000 0.686 448 V HN 1.091 nan 8.190 nan 0.000 0.468 449 G N -1.384 107.430 108.800 0.023 0.000 2.394 449 G HA2 -0.230 3.731 3.960 0.003 0.000 0.215 449 G HA3 -0.230 3.731 3.960 0.003 0.000 0.215 449 G C 1.426 176.341 174.900 0.025 0.000 1.165 449 G CA 0.803 45.915 45.100 0.021 0.000 0.784 449 G HN 0.561 nan 8.290 nan 0.000 0.535 450 Q N -0.718 119.101 119.800 0.031 0.000 2.079 450 Q HA 0.012 4.354 4.340 0.003 0.000 0.200 450 Q C 2.442 178.470 176.000 0.048 0.000 0.974 450 Q CA 0.911 56.737 55.803 0.038 0.000 0.840 450 Q CB -0.206 28.557 28.738 0.042 0.000 0.898 450 Q HN 0.406 nan 8.270 nan 0.000 0.430 451 L N 0.254 121.506 121.223 0.048 0.000 2.141 451 L HA -0.008 4.334 4.340 0.003 0.000 0.209 451 L C 1.993 178.879 176.870 0.026 0.000 1.094 451 L CA 1.902 56.770 54.840 0.047 0.000 0.763 451 L CB -0.797 41.279 42.059 0.027 0.000 0.908 451 L HN 0.163 nan 8.230 nan 0.000 0.437 452 G N -1.789 107.023 108.800 0.021 0.000 2.418 452 G HA2 -0.243 3.719 3.960 0.003 0.000 0.217 452 G HA3 -0.243 3.719 3.960 0.003 0.000 0.217 452 G C 1.443 176.354 174.900 0.018 0.000 1.158 452 G CA 1.163 46.271 45.100 0.014 0.000 0.771 452 G HN 0.411 nan 8.290 nan 0.000 0.545 453 T N 0.746 115.315 114.554 0.025 0.000 2.737 453 T HA -0.092 4.260 4.350 0.003 0.000 0.265 453 T C 2.565 177.285 174.700 0.033 0.000 1.038 453 T CA 1.188 63.303 62.100 0.026 0.000 1.144 453 T CB -0.254 68.630 68.868 0.027 0.000 0.866 453 T HN 0.052 nan 8.240 nan 0.000 0.434 454 V N 1.558 121.501 119.914 0.048 0.000 2.343 454 V HA -0.083 4.039 4.120 0.003 0.000 0.247 454 V C 2.289 178.416 176.094 0.055 0.000 1.051 454 V CA 1.510 63.850 62.300 0.067 0.000 1.036 454 V CB -0.566 31.328 31.823 0.119 0.000 0.654 454 V HN 0.460 nan 8.190 nan 0.000 0.451 455 L N -0.957 120.287 121.223 0.034 0.000 2.554 455 L HA 0.162 4.504 4.340 0.003 0.000 0.226 455 L C 1.133 178.007 176.870 0.007 0.000 1.137 455 L CA 0.191 55.038 54.840 0.011 0.000 0.863 455 L CB -0.345 41.704 42.059 -0.018 0.000 0.985 455 L HN 0.285 nan 8.230 nan 0.000 0.451 456 R N 1.229 121.737 120.500 0.013 0.000 3.416 456 R HA -0.199 4.142 4.340 0.003 0.000 0.263 456 R C -0.248 176.055 176.300 0.005 0.000 1.053 456 R CA 0.447 56.553 56.100 0.010 0.000 0.705 456 R CB -1.954 28.352 30.300 0.010 0.000 1.124 456 R HN 0.383 nan 8.270 nan 0.000 0.444 457 N N 0.203 118.905 118.700 0.003 0.000 2.812 457 N HA 0.028 4.770 4.740 0.003 0.000 0.262 457 N C 0.026 175.536 175.510 -0.001 0.000 1.241 457 N CA -0.329 52.720 53.050 -0.001 0.000 0.854 457 N CB 1.151 39.634 38.487 -0.007 0.000 1.506 457 N HN 0.065 nan 8.380 nan 0.000 0.576 458 L N 4.464 125.689 121.223 0.003 0.000 2.109 458 L HA 0.180 4.522 4.340 0.003 0.000 0.207 458 L C 2.177 179.048 176.870 0.003 0.000 1.086 458 L CA 1.904 56.747 54.840 0.004 0.000 0.760 458 L CB -0.279 41.784 42.059 0.007 0.000 0.910 458 L HN 0.601 nan 8.230 nan 0.000 0.437 459 K N -0.820 119.582 120.400 0.002 0.000 2.063 459 K HA -0.220 4.101 4.320 0.003 0.000 0.208 459 K C 2.119 178.719 176.600 -0.000 0.000 1.048 459 K CA 1.875 58.163 56.287 0.002 0.000 0.928 459 K CB -0.297 32.204 32.500 0.002 0.000 0.713 459 K HN 0.326 nan 8.250 nan 0.000 0.442 460 L N 0.925 122.145 121.223 -0.005 0.000 2.056 460 L HA -0.020 4.322 4.340 0.003 0.000 0.207 460 L C 2.184 179.048 176.870 -0.010 0.000 1.078 460 L CA 1.988 56.823 54.840 -0.010 0.000 0.749 460 L CB -0.803 41.243 42.059 -0.021 0.000 0.901 460 L HN 0.220 nan 8.230 nan 0.000 0.433 461 A N -0.242 122.572 122.820 -0.011 0.000 1.917 461 A HA -0.262 4.060 4.320 0.003 0.000 0.219 461 A C 2.449 180.038 177.584 0.008 0.000 1.182 461 A CA 2.036 54.068 52.037 -0.008 0.000 0.633 461 A CB -0.591 18.408 19.000 -0.002 0.000 0.819 461 A HN 0.514 nan 8.150 nan 0.000 0.448 462 R N -0.490 120.015 120.500 0.009 0.000 2.081 462 R HA -0.115 4.227 4.340 0.003 0.000 0.235 462 R C 2.248 178.556 176.300 0.013 0.000 1.131 462 R CA 1.724 57.831 56.100 0.012 0.000 0.960 462 R CB -0.269 30.036 30.300 0.008 0.000 0.856 462 R HN 0.527 nan 8.270 nan 0.000 0.436 463 K N 0.469 120.875 120.400 0.010 0.000 2.097 463 K HA -0.105 4.217 4.320 0.003 0.000 0.206 463 K C 2.091 178.704 176.600 0.023 0.000 1.049 463 K CA 1.105 57.396 56.287 0.008 0.000 0.933 463 K CB -0.093 32.410 32.500 0.006 0.000 0.717 463 K HN 0.118 nan 8.250 nan 0.000 0.442 464 L N 0.257 121.511 121.223 0.052 0.000 2.027 464 L HA -0.176 4.165 4.340 0.003 0.000 0.206 464 L C 2.500 179.468 176.870 0.163 0.000 1.074 464 L CA 0.856 55.780 54.840 0.141 0.000 0.745 464 L CB -0.326 41.782 42.059 0.081 0.000 0.898 464 L HN 0.227 nan 8.230 nan 0.000 0.433 465 M N -0.476 119.177 119.600 0.089 0.000 2.149 465 M HA -0.241 4.241 4.480 0.003 0.000 0.261 465 M C 2.209 178.540 176.300 0.052 0.000 1.064 465 M CA 1.593 56.941 55.300 0.080 0.000 1.102 465 M CB -1.113 31.517 32.600 0.049 0.000 1.369 465 M HN 0.346 nan 8.290 nan 0.000 0.408 466 E N -0.194 120.018 120.200 0.020 0.000 2.110 466 E HA -0.221 4.130 4.350 0.003 0.000 0.193 466 E C 1.904 178.474 176.600 -0.051 0.000 0.988 466 E CA 1.071 57.465 56.400 -0.010 0.000 0.804 466 E CB 0.226 29.916 29.700 -0.017 0.000 0.745 466 E HN 0.467 nan 8.360 nan 0.000 0.458 467 Q N -0.612 119.128 119.800 -0.100 0.000 2.033 467 Q HA -0.111 4.231 4.340 0.003 0.000 0.196 467 Q C 1.908 177.706 176.000 -0.337 0.000 0.970 467 Q CA 1.363 56.998 55.803 -0.280 0.000 0.828 467 Q CB -0.326 28.129 28.738 -0.471 0.000 0.895 467 Q HN 0.479 nan 8.270 nan 0.000 0.440 468 Y N -0.872 119.433 120.300 0.009 0.000 2.503 468 Y HA 0.191 4.743 4.550 0.003 0.000 0.278 468 Y C 1.863 177.775 175.900 0.021 0.000 1.111 468 Y CA 0.698 58.809 58.100 0.018 0.000 1.270 468 Y CB 0.153 38.626 38.460 0.022 0.000 1.063 468 Y HN 0.319 nan 8.280 nan 0.000 0.548 469 G N -0.478 108.408 108.800 0.143 0.000 2.417 469 G HA2 -0.309 3.653 3.960 0.003 0.000 0.233 469 G HA3 -0.309 3.653 3.960 0.003 0.000 0.233 469 G C 0.520 175.479 174.900 0.098 0.000 1.103 469 G CA 0.690 45.847 45.100 0.095 0.000 0.647 469 G HN 0.511 nan 8.290 nan 0.000 0.512 470 T N -0.378 114.253 114.554 0.128 0.000 2.932 470 T HA 0.620 4.972 4.350 0.003 0.000 0.318 470 T C -2.424 172.330 174.700 0.090 0.000 1.265 470 T CA -0.297 61.860 62.100 0.095 0.000 1.036 470 T CB 2.125 71.039 68.868 0.077 0.000 1.209 470 T HN -0.098 nan 8.240 nan 0.000 0.484 471 P HA 0.055 nan 4.420 nan 0.000 0.230 471 P C 1.173 178.548 177.300 0.126 0.000 1.158 471 P CA 0.468 63.622 63.100 0.090 0.000 0.769 471 P CB 0.171 31.963 31.700 0.153 0.000 0.807 472 N N -0.590 118.164 118.700 0.090 0.000 2.309 472 N HA -0.080 4.662 4.740 0.003 0.000 0.182 472 N C 1.106 176.648 175.510 0.053 0.000 1.018 472 N CA 1.028 54.121 53.050 0.071 0.000 0.876 472 N CB -0.612 37.905 38.487 0.050 0.000 0.972 472 N HN 0.157 nan 8.380 nan 0.000 0.434 473 N N 0.444 119.163 118.700 0.032 0.000 2.373 473 N HA 0.156 4.898 4.740 0.003 0.000 0.181 473 N C 0.167 175.529 175.510 -0.246 0.000 1.082 473 N CA -0.076 52.983 53.050 0.015 0.000 0.885 473 N CB 0.448 39.022 38.487 0.144 0.000 0.977 473 N HN 0.247 nan 8.380 nan 0.000 0.462 474 I N 2.185 122.454 120.570 -0.503 0.000 2.741 474 I HA -0.107 4.065 4.170 0.003 0.000 0.288 474 I C 0.167 176.036 176.117 -0.413 0.000 1.192 474 I CA 0.319 60.998 61.300 -1.036 0.000 1.426 474 I CB 0.187 37.802 38.000 -0.643 0.000 1.367 474 I HN -0.070 nan 8.210 nan 0.000 0.563 475 D N 6.031 126.231 120.400 -0.333 0.000 2.443 475 D HA -0.047 4.594 4.640 0.003 0.000 0.239 475 D C 1.169 177.529 176.300 0.100 0.000 1.136 475 D CA -0.130 53.894 54.000 0.040 0.000 0.879 475 D CB 1.378 42.282 40.800 0.173 0.000 1.195 475 D HN 0.437 nan 8.370 nan 0.000 0.443 476 I N 2.233 122.902 120.570 0.164 0.000 2.145 476 I HA -0.270 3.902 4.170 0.003 0.000 0.244 476 I C 1.937 178.124 176.117 0.117 0.000 1.075 476 I CA 1.560 62.943 61.300 0.138 0.000 1.332 476 I CB -0.303 37.692 38.000 -0.009 0.000 1.033 476 I HN 0.664 nan 8.210 nan 0.000 0.410 477 W N 0.174 121.469 121.300 -0.009 0.000 2.358 477 W HA -0.288 4.374 4.660 0.002 0.000 0.303 477 W C 2.498 179.024 176.519 0.011 0.000 1.208 477 W CA 2.260 59.598 57.345 -0.011 0.000 1.274 477 W CB -0.417 29.035 29.460 -0.013 0.000 1.138 477 W HN 0.231 nan 8.180 nan 0.000 0.515 478 M N 0.905 120.598 119.600 0.155 0.000 2.086 478 M HA 0.028 4.509 4.480 0.003 0.000 0.261 478 M C 2.248 178.428 176.300 -0.200 0.000 1.067 478 M CA 2.577 57.865 55.300 -0.019 0.000 1.116 478 M CB -1.352 31.364 32.600 0.192 0.000 1.348 478 M HN 0.056 nan 8.290 nan 0.000 0.407 479 G N -1.245 107.460 108.800 -0.159 0.000 2.421 479 G HA2 -0.122 3.840 3.960 0.003 0.000 0.216 479 G HA3 -0.122 3.840 3.960 0.003 0.000 0.216 479 G C 1.519 176.356 174.900 -0.106 0.000 1.171 479 G CA 0.796 45.733 45.100 -0.271 0.000 0.775 479 G HN 0.641 nan 8.290 nan 0.000 0.543 480 G N 0.709 109.483 108.800 -0.044 0.000 2.459 480 G HA2 -0.199 3.762 3.960 0.003 0.000 0.217 480 G HA3 -0.199 3.762 3.960 0.003 0.000 0.217 480 G C 1.945 176.725 174.900 -0.199 0.000 1.183 480 G CA 2.308 47.362 45.100 -0.077 0.000 0.776 480 G HN 0.949 nan 8.290 nan 0.000 0.552 481 V N -1.661 117.999 119.914 -0.423 0.000 3.141 481 V HA 0.058 4.179 4.120 0.003 0.000 0.265 481 V C 2.353 178.281 176.094 -0.277 0.000 1.126 481 V CA 2.141 64.186 62.300 -0.426 0.000 1.141 481 V CB -0.064 31.273 31.823 -0.809 0.000 0.743 481 V HN 0.193 nan 8.190 nan 0.000 0.492 482 S N -0.280 115.275 115.700 -0.242 0.000 2.446 482 S HA 0.083 4.555 4.470 0.003 0.000 0.225 482 S C 0.832 175.371 174.600 -0.102 0.000 1.016 482 S CA 0.236 58.337 58.200 -0.165 0.000 0.943 482 S CB -0.247 62.843 63.200 -0.184 0.000 0.786 482 S HN 0.777 nan 8.310 nan 0.000 0.508 483 E N 2.674 122.830 120.200 -0.073 0.000 2.392 483 E HA 0.093 4.445 4.350 0.003 0.000 0.264 483 E C -2.441 174.145 176.600 -0.023 0.000 1.024 483 E CA -1.647 54.743 56.400 -0.016 0.000 0.903 483 E CB 0.171 29.894 29.700 0.038 0.000 0.963 483 E HN 0.198 nan 8.360 nan 0.000 0.432 484 P HA -0.017 nan 4.420 nan 0.000 0.268 484 P C -0.366 176.930 177.300 -0.008 0.000 1.205 484 P CA 0.244 63.339 63.100 -0.007 0.000 0.771 484 P CB 0.534 32.235 31.700 0.002 0.000 0.858 485 L N 2.573 123.789 121.223 -0.011 0.000 2.416 485 L HA 0.188 4.530 4.340 0.003 0.000 0.272 485 L C 1.288 178.152 176.870 -0.009 0.000 1.161 485 L CA -0.238 54.593 54.840 -0.015 0.000 0.845 485 L CB -0.210 41.842 42.059 -0.012 0.000 1.119 485 L HN 0.308 nan 8.230 nan 0.000 0.464 486 K N 2.338 122.729 120.400 -0.014 0.000 2.355 486 K HA 0.099 4.420 4.320 0.003 0.000 0.270 486 K C 0.273 176.869 176.600 -0.006 0.000 1.003 486 K CA -0.355 55.929 56.287 -0.005 0.000 0.957 486 K CB 0.475 32.973 32.500 -0.002 0.000 0.939 486 K HN 0.450 nan 8.250 nan 0.000 0.482 487 R N 2.457 122.957 120.500 0.001 0.000 2.504 487 R HA -0.146 4.196 4.340 0.003 0.000 0.291 487 R C -0.356 175.943 176.300 -0.001 0.000 0.974 487 R CA 1.052 57.153 56.100 0.001 0.000 1.077 487 R CB 0.040 30.342 30.300 0.004 0.000 0.926 487 R HN 0.654 nan 8.270 nan 0.000 0.407 488 K N 0.477 120.877 120.400 -0.001 0.000 3.274 488 K HA -0.207 4.115 4.320 0.003 0.000 0.300 488 K C 0.040 176.632 176.600 -0.015 0.000 1.230 488 K CA 1.083 57.368 56.287 -0.002 0.000 0.884 488 K CB -1.157 31.344 32.500 0.003 0.000 1.242 488 K HN 0.888 nan 8.250 nan 0.000 0.467 489 G N -0.468 108.318 108.800 -0.023 0.000 2.630 489 G HA2 0.565 4.527 3.960 0.003 0.000 0.296 489 G HA3 0.565 4.527 3.960 0.003 0.000 0.296 489 G C -0.100 174.772 174.900 -0.046 0.000 1.285 489 G CA -0.767 44.304 45.100 -0.049 0.000 0.958 489 G HN 0.020 nan 8.290 nan 0.000 0.479 490 R N -0.201 120.256 120.500 -0.072 0.000 2.613 490 R HA 0.268 4.609 4.340 0.003 0.000 0.361 490 R C -0.025 176.238 176.300 -0.062 0.000 1.072 490 R CA -0.109 55.975 56.100 -0.027 0.000 1.089 490 R CB 0.254 30.582 30.300 0.046 0.000 1.343 490 R HN 0.561 nan 8.270 nan 0.000 0.571 491 V N -4.276 115.559 119.914 -0.132 0.000 3.049 491 V HA 0.873 4.995 4.120 0.003 0.000 0.309 491 V C 0.346 176.385 176.094 -0.092 0.000 1.148 491 V CA -1.189 61.013 62.300 -0.164 0.000 0.990 491 V CB 1.766 33.392 31.823 -0.328 0.000 1.039 491 V HN 0.074 nan 8.190 nan 0.000 0.430 492 G N 0.838 109.598 108.800 -0.067 0.000 2.563 492 G HA2 0.558 4.520 3.960 0.003 0.000 0.283 492 G HA3 0.558 4.520 3.960 0.003 0.000 0.283 492 G C -1.810 173.084 174.900 -0.009 0.000 1.309 492 G CA -1.063 44.023 45.100 -0.023 0.000 1.022 492 G HN 0.633 nan 8.290 nan 0.000 0.501 493 P HA -0.118 nan 4.420 nan 0.000 0.216 493 P C 2.109 179.435 177.300 0.043 0.000 1.153 493 P CA 0.486 63.617 63.100 0.051 0.000 0.858 493 P CB 0.118 31.854 31.700 0.060 0.000 0.789 494 L N -0.925 120.322 121.223 0.040 0.000 1.994 494 L HA -0.146 4.196 4.340 0.003 0.000 0.208 494 L C 2.244 179.111 176.870 -0.004 0.000 1.071 494 L CA 1.856 56.718 54.840 0.037 0.000 0.745 494 L CB -1.428 40.666 42.059 0.057 0.000 0.892 494 L HN -0.114 nan 8.230 nan 0.000 0.431 495 L N -0.796 120.404 121.223 -0.039 0.000 2.083 495 L HA -0.185 4.157 4.340 0.003 0.000 0.209 495 L C 2.651 179.451 176.870 -0.117 0.000 1.083 495 L CA 1.126 55.912 54.840 -0.090 0.000 0.752 495 L CB -0.933 41.042 42.059 -0.139 0.000 0.899 495 L HN 0.396 nan 8.230 nan 0.000 0.433 496 A N -0.595 122.155 122.820 -0.117 0.000 1.908 496 A HA -0.308 4.013 4.320 0.003 0.000 0.218 496 A C 2.532 179.905 177.584 -0.351 0.000 1.181 496 A CA 1.965 53.919 52.037 -0.138 0.000 0.627 496 A CB -1.261 17.727 19.000 -0.019 0.000 0.818 496 A HN 0.639 nan 8.150 nan 0.000 0.445 497 c N -0.467 117.931 118.600 -0.337 0.000 2.453 497 c HA -0.026 4.546 4.570 0.003 0.000 0.277 497 c C 2.520 176.393 174.090 -0.362 0.000 1.262 497 c CA 1.103 57.070 56.329 -0.603 0.000 1.718 497 c CB -1.383 41.081 42.510 -0.077 0.000 2.031 497 c HN 0.572 nan 8.230 nan 0.000 0.480 498 I N 0.924 121.436 120.570 -0.096 0.000 2.179 498 I HA -0.156 4.015 4.170 0.003 0.000 0.242 498 I C 2.503 178.661 176.117 0.069 0.000 1.088 498 I CA 1.912 63.222 61.300 0.016 0.000 1.357 498 I CB -0.410 37.562 38.000 -0.047 0.000 1.051 498 I HN 0.332 nan 8.210 nan 0.000 0.409 499 I N 0.599 121.223 120.570 0.091 0.000 2.252 499 I HA -0.186 3.985 4.170 0.003 0.000 0.245 499 I C 2.662 178.922 176.117 0.239 0.000 1.102 499 I CA 1.598 63.084 61.300 0.311 0.000 1.385 499 I CB -0.916 37.259 38.000 0.291 0.000 1.064 499 I HN 0.263 nan 8.210 nan 0.000 0.414 500 G N 0.175 108.953 108.800 -0.037 0.000 2.408 500 G HA2 -0.195 3.766 3.960 0.003 0.000 0.217 500 G HA3 -0.195 3.766 3.960 0.003 0.000 0.217 500 G C 1.665 176.588 174.900 0.039 0.000 1.150 500 G CA 1.273 46.358 45.100 -0.025 0.000 0.776 500 G HN 0.274 nan 8.290 nan 0.000 0.542 501 T N 0.409 114.910 114.554 -0.088 0.000 2.777 501 T HA -0.124 4.227 4.350 0.003 0.000 0.266 501 T C 2.333 177.042 174.700 0.016 0.000 1.040 501 T CA 1.631 63.760 62.100 0.049 0.000 1.141 501 T CB -0.155 68.766 68.868 0.088 0.000 0.868 501 T HN 0.326 nan 8.240 nan 0.000 0.444 502 Q N 0.531 120.279 119.800 -0.087 0.000 2.020 502 Q HA -0.046 4.295 4.340 0.003 0.000 0.202 502 Q C 1.779 177.552 176.000 -0.377 0.000 0.982 502 Q CA 1.774 57.362 55.803 -0.358 0.000 0.838 502 Q CB -0.699 27.556 28.738 -0.806 0.000 0.899 502 Q HN 0.538 nan 8.270 nan 0.000 0.423 503 F N 0.023 119.886 119.950 -0.144 0.000 2.269 503 F HA -0.029 4.500 4.527 0.003 0.000 0.301 503 F C 2.441 178.324 175.800 0.138 0.000 1.082 503 F CA 1.297 59.280 58.000 -0.029 0.000 1.360 503 F CB -0.227 38.696 39.000 -0.130 0.000 1.041 503 F HN 0.123 nan 8.300 nan 0.000 0.512 504 R N 0.703 121.347 120.500 0.239 0.000 2.090 504 R HA -0.114 4.228 4.340 0.003 0.000 0.228 504 R C 2.022 178.375 176.300 0.088 0.000 1.110 504 R CA 1.211 57.420 56.100 0.181 0.000 0.973 504 R CB -0.053 30.344 30.300 0.162 0.000 0.869 504 R HN 0.169 nan 8.270 nan 0.000 0.440 505 K N 0.238 120.667 120.400 0.047 0.000 2.097 505 K HA -0.066 4.256 4.320 0.003 0.000 0.205 505 K C 1.975 178.595 176.600 0.033 0.000 1.050 505 K CA 1.148 57.447 56.287 0.019 0.000 0.938 505 K CB -0.021 32.461 32.500 -0.029 0.000 0.718 505 K HN 0.203 nan 8.250 nan 0.000 0.442 506 L N 0.397 121.629 121.223 0.016 0.000 2.291 506 L HA -0.093 4.248 4.340 0.003 0.000 0.214 506 L C 2.602 179.573 176.870 0.169 0.000 1.120 506 L CA 0.797 55.693 54.840 0.095 0.000 0.799 506 L CB -0.255 41.840 42.059 0.060 0.000 0.925 506 L HN 0.191 nan 8.230 nan 0.000 0.446 507 R N 0.302 120.788 120.500 -0.023 0.000 2.048 507 R HA -0.091 4.251 4.340 0.003 0.000 0.221 507 R C 1.742 177.857 176.300 -0.308 0.000 1.174 507 R CA 1.311 57.065 56.100 -0.576 0.000 0.971 507 R CB 0.004 29.777 30.300 -0.879 0.000 0.863 507 R HN 0.148 nan 8.270 nan 0.000 0.439 508 D N -0.324 120.034 120.400 -0.071 0.000 2.218 508 D HA -0.074 4.568 4.640 0.003 0.000 0.204 508 D C 1.249 177.678 176.300 0.214 0.000 0.976 508 D CA 1.390 55.449 54.000 0.097 0.000 0.853 508 D CB -0.211 40.611 40.800 0.038 0.000 0.939 508 D HN 0.518 nan 8.370 nan 0.000 0.481 509 G N -0.341 108.598 108.800 0.232 0.000 3.371 509 G HA2 0.003 3.965 3.960 0.003 0.000 0.248 509 G HA3 0.003 3.965 3.960 0.003 0.000 0.248 509 G C -0.288 174.946 174.900 0.557 0.000 1.161 509 G CA -0.287 45.033 45.100 0.366 0.000 0.796 509 G HN -0.014 nan 8.290 nan 0.000 0.539 510 D N 0.018 120.691 120.400 0.454 0.000 2.441 510 D HA 0.211 4.853 4.640 0.003 0.000 0.231 510 D C 1.418 177.622 176.300 -0.160 0.000 1.073 510 D CA -0.781 53.372 54.000 0.255 0.000 0.850 510 D CB 1.208 42.259 40.800 0.419 0.000 1.062 510 D HN 0.052 nan 8.370 nan 0.000 0.524 511 R N 2.689 122.737 120.500 -0.753 0.000 2.152 511 R HA -0.075 4.267 4.340 0.003 0.000 0.232 511 R C 0.628 176.434 176.300 -0.823 0.000 1.117 511 R CA 1.253 56.507 56.100 -1.410 0.000 0.981 511 R CB -0.036 29.473 30.300 -1.318 0.000 0.870 511 R HN 0.378 nan 8.270 nan 0.000 0.451 512 F N -0.532 119.222 119.950 -0.327 0.000 2.639 512 F HA 0.149 4.678 4.527 0.002 0.000 0.300 512 F C 0.388 176.179 175.800 -0.016 0.000 1.109 512 F CA -0.795 57.094 58.000 -0.186 0.000 1.335 512 F CB -0.037 38.828 39.000 -0.226 0.000 1.014 512 F HN 0.099 nan 8.300 nan 0.000 0.537 513 W N 3.191 124.487 121.300 -0.006 0.000 2.295 513 W HA -0.142 4.519 4.660 0.002 0.000 0.335 513 W C 1.356 177.910 176.519 0.059 0.000 1.351 513 W CA -0.559 56.790 57.345 0.006 0.000 1.273 513 W CB 0.434 29.802 29.460 -0.153 0.000 1.214 513 W HN 0.538 nan 8.180 nan 0.000 0.563 514 W N 4.851 125.710 121.300 -0.736 0.000 2.341 514 W HA -0.220 4.441 4.660 0.003 0.000 0.283 514 W C 0.586 177.034 176.519 -0.118 0.000 1.215 514 W CA 1.557 58.734 57.345 -0.280 0.000 1.211 514 W CB -0.691 28.548 29.460 -0.367 0.000 1.131 514 W HN 0.487 nan 8.180 nan 0.000 0.552 515 E N 0.499 120.086 120.200 -1.022 0.000 2.447 515 E HA -0.074 4.277 4.350 0.003 0.000 0.195 515 E C 0.372 177.001 176.600 0.049 0.000 1.028 515 E CA -0.281 55.748 56.400 -0.617 0.000 0.876 515 E CB -0.249 29.039 29.700 -0.688 0.000 0.885 515 E HN 0.003 nan 8.360 nan 0.000 0.500 516 N N 2.708 121.532 118.700 0.206 0.000 2.412 516 N HA -0.114 4.628 4.740 0.003 0.000 0.258 516 N C -0.213 175.363 175.510 0.111 0.000 1.236 516 N CA 0.282 53.501 53.050 0.281 0.000 0.882 516 N CB 0.527 39.142 38.487 0.213 0.000 1.066 516 N HN -0.054 nan 8.380 nan 0.000 0.465 517 E N 2.601 122.857 120.200 0.093 0.000 2.452 517 E HA 0.090 4.442 4.350 0.003 0.000 0.261 517 E C 0.945 177.541 176.600 -0.007 0.000 0.987 517 E CA 1.256 57.676 56.400 0.034 0.000 0.926 517 E CB 0.084 29.796 29.700 0.021 0.000 0.934 517 E HN 0.825 nan 8.360 nan 0.000 0.452 518 G N 3.045 111.831 108.800 -0.023 0.000 2.284 518 G HA2 -0.326 3.635 3.960 0.003 0.000 0.230 518 G HA3 -0.326 3.635 3.960 0.003 0.000 0.230 518 G C 1.052 175.887 174.900 -0.107 0.000 1.021 518 G CA 0.256 45.319 45.100 -0.062 0.000 0.619 518 G HN 0.462 nan 8.290 nan 0.000 0.510 519 V N -0.059 119.787 119.914 -0.113 0.000 2.244 519 V HA 0.264 4.386 4.120 0.003 0.000 0.244 519 V C 1.304 177.142 176.094 -0.426 0.000 1.042 519 V CA 2.127 64.288 62.300 -0.232 0.000 1.006 519 V CB -0.440 31.298 31.823 -0.141 0.000 0.641 519 V HN 0.288 nan 8.190 nan 0.000 0.446 520 F N -0.650 119.289 119.950 -0.020 0.000 2.593 520 F HA 0.552 5.081 4.527 0.004 0.000 0.320 520 F C 0.553 176.302 175.800 -0.084 0.000 1.060 520 F CA -0.799 57.165 58.000 -0.060 0.000 0.940 520 F CB 1.583 40.591 39.000 0.014 0.000 1.268 520 F HN -0.027 nan 8.300 nan 0.000 0.475 521 S N 1.909 117.648 115.700 0.065 0.000 2.614 521 S HA 0.183 4.655 4.470 0.003 0.000 0.265 521 S C 1.173 175.789 174.600 0.026 0.000 1.303 521 S CA -0.634 57.567 58.200 0.001 0.000 1.000 521 S CB 0.778 63.941 63.200 -0.063 0.000 0.935 521 S HN 0.926 nan 8.310 nan 0.000 0.551 522 M N 1.178 120.787 119.600 0.015 0.000 2.149 522 M HA -0.183 4.298 4.480 0.003 0.000 0.261 522 M C 2.224 178.539 176.300 0.026 0.000 1.064 522 M CA 1.686 57.002 55.300 0.026 0.000 1.102 522 M CB -0.386 32.225 32.600 0.018 0.000 1.369 522 M HN 0.870 nan 8.290 nan 0.000 0.408 523 Q N -0.460 119.342 119.800 0.003 0.000 2.172 523 Q HA -0.170 4.172 4.340 0.003 0.000 0.200 523 Q C 1.656 177.653 176.000 -0.004 0.000 0.964 523 Q CA 1.308 57.116 55.803 0.008 0.000 0.855 523 Q CB -0.723 28.016 28.738 0.002 0.000 0.918 523 Q HN 0.669 nan 8.270 nan 0.000 0.444 524 Q N 0.703 120.445 119.800 -0.097 0.000 2.079 524 Q HA -0.011 4.330 4.340 0.003 0.000 0.200 524 Q C 2.287 178.270 176.000 -0.027 0.000 0.974 524 Q CA 0.940 56.595 55.803 -0.248 0.000 0.840 524 Q CB 0.030 28.463 28.738 -0.507 0.000 0.898 524 Q HN 0.372 nan 8.270 nan 0.000 0.430 525 R N 0.271 120.803 120.500 0.054 0.000 2.096 525 R HA -0.138 4.204 4.340 0.003 0.000 0.235 525 R C 2.324 178.742 176.300 0.198 0.000 1.127 525 R CA 0.965 57.180 56.100 0.191 0.000 0.968 525 R CB -0.183 30.223 30.300 0.178 0.000 0.861 525 R HN 0.242 nan 8.270 nan 0.000 0.440 526 Q N 0.794 120.667 119.800 0.122 0.000 2.124 526 Q HA -0.096 4.246 4.340 0.003 0.000 0.202 526 Q C 1.872 177.929 176.000 0.095 0.000 0.977 526 Q CA 1.898 57.764 55.803 0.105 0.000 0.850 526 Q CB -0.032 28.751 28.738 0.075 0.000 0.901 526 Q HN 0.331 nan 8.270 nan 0.000 0.429 527 A N 0.612 123.501 122.820 0.116 0.000 1.855 527 A HA -0.101 4.221 4.320 0.003 0.000 0.215 527 A C 2.282 179.897 177.584 0.052 0.000 1.191 527 A CA 1.107 53.221 52.037 0.129 0.000 0.613 527 A CB -0.778 18.403 19.000 0.301 0.000 0.829 527 A HN 0.402 nan 8.150 nan 0.000 0.442 528 L N -0.459 120.781 121.223 0.028 0.000 2.127 528 L HA -0.211 4.131 4.340 0.003 0.000 0.211 528 L C 2.877 179.614 176.870 -0.222 0.000 1.089 528 L CA 0.908 55.644 54.840 -0.173 0.000 0.757 528 L CB -0.510 41.327 42.059 -0.370 0.000 0.899 528 L HN 0.436 nan 8.230 nan 0.000 0.434 529 A N -0.831 121.946 122.820 -0.071 0.000 2.178 529 A HA -0.153 4.169 4.320 0.003 0.000 0.218 529 A C 2.041 179.604 177.584 -0.035 0.000 1.157 529 A CA 1.048 53.074 52.037 -0.018 0.000 0.689 529 A CB -0.182 18.888 19.000 0.117 0.000 0.787 529 A HN 0.406 nan 8.150 nan 0.000 0.465 530 Q N -0.483 119.288 119.800 -0.048 0.000 2.392 530 Q HA 0.157 4.499 4.340 0.003 0.000 0.203 530 Q C 0.664 176.618 176.000 -0.077 0.000 0.917 530 Q CA -0.023 55.753 55.803 -0.045 0.000 0.939 530 Q CB -0.608 28.113 28.738 -0.027 0.000 1.063 530 Q HN 0.866 nan 8.270 nan 0.000 0.516 531 I N -0.479 120.019 120.570 -0.120 0.000 2.882 531 I HA 0.365 4.537 4.170 0.003 0.000 0.286 531 I C 0.103 176.151 176.117 -0.115 0.000 1.139 531 I CA -0.278 60.941 61.300 -0.135 0.000 1.379 531 I CB 1.066 38.953 38.000 -0.187 0.000 1.410 531 I HN -0.023 nan 8.210 nan 0.000 0.594 532 S N 4.027 119.662 115.700 -0.107 0.000 2.552 532 S HA 0.370 4.842 4.470 0.003 0.000 0.272 532 S C 0.121 174.656 174.600 -0.107 0.000 1.150 532 S CA -0.779 57.359 58.200 -0.103 0.000 0.849 532 S CB 1.056 64.196 63.200 -0.100 0.000 1.113 532 S HN 0.910 nan 8.310 nan 0.000 0.458 533 L N 1.737 122.885 121.223 -0.126 0.000 2.042 533 L HA 0.214 4.555 4.340 0.003 0.000 0.210 533 L C -1.106 175.695 176.870 -0.115 0.000 1.076 533 L CA 1.728 56.494 54.840 -0.123 0.000 0.749 533 L CB -1.777 40.179 42.059 -0.172 0.000 0.893 533 L HN 0.614 nan 8.230 nan 0.000 0.432 534 P HA -0.181 nan 4.420 nan 0.000 0.215 534 P C 1.568 178.825 177.300 -0.071 0.000 1.157 534 P CA 1.342 64.378 63.100 -0.107 0.000 0.868 534 P CB -0.040 31.579 31.700 -0.135 0.000 0.788 535 R N 0.162 120.617 120.500 -0.076 0.000 2.091 535 R HA -0.086 4.256 4.340 0.003 0.000 0.238 535 R C 2.153 178.418 176.300 -0.058 0.000 1.136 535 R CA 1.559 57.622 56.100 -0.062 0.000 0.959 535 R CB -1.550 28.708 30.300 -0.070 0.000 0.856 535 R HN 0.134 nan 8.270 nan 0.000 0.437 536 I N -0.074 120.457 120.570 -0.066 0.000 2.286 536 I HA -0.272 3.900 4.170 0.003 0.000 0.248 536 I C 2.052 178.142 176.117 -0.045 0.000 1.115 536 I CA 1.320 62.584 61.300 -0.060 0.000 1.392 536 I CB -0.252 37.711 38.000 -0.063 0.000 1.065 536 I HN 0.175 nan 8.210 nan 0.000 0.418 537 I N -0.086 120.460 120.570 -0.040 0.000 2.315 537 I HA -0.298 3.873 4.170 0.003 0.000 0.248 537 I C 2.610 178.719 176.117 -0.015 0.000 1.117 537 I CA 1.047 62.332 61.300 -0.024 0.000 1.404 537 I CB -0.388 37.603 38.000 -0.013 0.000 1.071 537 I HN 0.342 nan 8.210 nan 0.000 0.419 538 c N 0.590 119.181 118.600 -0.015 0.000 2.425 538 c HA -0.156 4.415 4.570 0.003 0.000 0.277 538 c C 2.312 176.393 174.090 -0.015 0.000 1.280 538 c CA 0.777 57.102 56.329 -0.007 0.000 1.744 538 c CB -0.950 41.554 42.510 -0.009 0.000 1.989 538 c HN 0.509 nan 8.230 nan 0.000 0.491 539 D N 0.366 120.749 120.400 -0.028 0.000 2.317 539 D HA -0.021 4.621 4.640 0.003 0.000 0.211 539 D C 1.098 177.380 176.300 -0.029 0.000 0.966 539 D CA 0.929 54.910 54.000 -0.032 0.000 0.876 539 D CB -0.353 40.419 40.800 -0.046 0.000 0.927 539 D HN 0.587 nan 8.370 nan 0.000 0.519 540 N N 0.001 118.685 118.700 -0.026 0.000 2.241 540 N HA 0.027 4.769 4.740 0.003 0.000 0.238 540 N C 0.050 175.546 175.510 -0.022 0.000 1.244 540 N CA 0.133 53.169 53.050 -0.024 0.000 0.880 540 N CB 1.784 40.255 38.487 -0.028 0.000 1.179 540 N HN 0.156 nan 8.380 nan 0.000 0.513 541 T N -4.977 109.566 114.554 -0.018 0.000 2.754 541 T HA 0.462 4.813 4.350 0.003 0.000 0.296 541 T C 0.748 175.440 174.700 -0.013 0.000 1.205 541 T CA -0.632 61.457 62.100 -0.018 0.000 1.009 541 T CB 1.515 70.371 68.868 -0.020 0.000 1.368 541 T HN -0.117 nan 8.240 nan 0.000 0.509 542 G N 0.009 108.799 108.800 -0.017 0.000 3.181 542 G HA2 0.351 4.313 3.960 0.003 0.000 0.219 542 G HA3 0.351 4.313 3.960 0.003 0.000 0.219 542 G C 0.289 175.183 174.900 -0.009 0.000 1.182 542 G CA -0.366 44.727 45.100 -0.013 0.000 0.791 542 G HN 0.751 nan 8.290 nan 0.000 0.537 543 I N 1.758 122.326 120.570 -0.002 0.000 2.352 543 I HA 0.158 4.329 4.170 0.003 0.000 0.290 543 I C 1.511 177.661 176.117 0.054 0.000 1.036 543 I CA -0.209 61.104 61.300 0.021 0.000 1.336 543 I CB 1.740 39.757 38.000 0.029 0.000 1.407 543 I HN 0.087 nan 8.210 nan 0.000 0.497 544 T N -0.519 114.082 114.554 0.079 0.000 3.001 544 T HA 0.126 4.478 4.350 0.003 0.000 0.251 544 T C 0.654 175.430 174.700 0.127 0.000 1.040 544 T CA 0.028 62.178 62.100 0.083 0.000 0.985 544 T CB 0.127 69.032 68.868 0.063 0.000 1.011 544 T HN 0.480 nan 8.240 nan 0.000 0.509 545 T N 2.839 117.521 114.554 0.213 0.000 2.847 545 T HA 0.671 5.023 4.350 0.003 0.000 0.291 545 T C -0.415 174.527 174.700 0.403 0.000 0.998 545 T CA -0.626 61.646 62.100 0.287 0.000 0.967 545 T CB 1.766 70.842 68.868 0.348 0.000 0.954 545 T HN 0.391 nan 8.240 nan 0.000 0.441 546 V N 0.612 120.684 119.914 0.264 0.000 3.155 546 V HA 0.807 4.929 4.120 0.003 0.000 0.313 546 V C 0.167 176.128 176.094 -0.221 0.000 1.162 546 V CA -1.175 61.220 62.300 0.158 0.000 1.048 546 V CB 1.734 33.582 31.823 0.042 0.000 1.092 546 V HN 0.740 nan 8.190 nan 0.000 0.447 547 S N 0.970 116.326 115.700 -0.573 0.000 2.572 547 S HA 0.284 4.755 4.470 0.003 0.000 0.279 547 S C 0.024 174.352 174.600 -0.453 0.000 1.341 547 S CA -0.487 57.165 58.200 -0.914 0.000 1.043 547 S CB 0.046 62.832 63.200 -0.690 0.000 0.887 547 S HN 0.729 nan 8.310 nan 0.000 0.516 548 K N 1.659 121.822 120.400 -0.394 0.000 2.202 548 K HA 0.152 4.473 4.320 0.003 0.000 0.264 548 K C -0.059 176.419 176.600 -0.203 0.000 1.010 548 K CA -0.253 55.902 56.287 -0.220 0.000 0.940 548 K CB 0.352 32.757 32.500 -0.158 0.000 0.983 548 K HN 0.560 nan 8.250 nan 0.000 0.475 549 N N 1.464 120.075 118.700 -0.147 0.000 2.518 549 N HA -0.026 4.716 4.740 0.003 0.000 0.266 549 N C -0.381 175.073 175.510 -0.092 0.000 1.196 549 N CA -0.358 52.614 53.050 -0.131 0.000 0.947 549 N CB 0.421 38.852 38.487 -0.094 0.000 1.098 549 N HN 0.389 nan 8.380 nan 0.000 0.450 550 N N 2.307 120.965 118.700 -0.070 0.000 2.430 550 N HA 0.037 4.779 4.740 0.003 0.000 0.265 550 N C 0.736 176.149 175.510 -0.163 0.000 1.100 550 N CA 0.029 53.029 53.050 -0.082 0.000 0.961 550 N CB 0.706 39.205 38.487 0.019 0.000 1.075 550 N HN 0.626 nan 8.380 nan 0.000 0.478 551 I N 3.575 123.949 120.570 -0.326 0.000 2.423 551 I HA -0.243 3.928 4.170 0.003 0.000 0.254 551 I C 0.921 176.847 176.117 -0.318 0.000 1.151 551 I CA 1.288 62.345 61.300 -0.405 0.000 1.421 551 I CB 0.015 37.683 38.000 -0.552 0.000 1.079 551 I HN 0.503 nan 8.210 nan 0.000 0.431 552 F N -0.545 119.419 119.950 0.023 0.000 2.661 552 F HA -0.094 4.434 4.527 0.003 0.000 0.298 552 F C 2.203 178.022 175.800 0.033 0.000 1.137 552 F CA 0.482 58.515 58.000 0.056 0.000 1.454 552 F CB -0.096 38.969 39.000 0.108 0.000 1.103 552 F HN 0.125 nan 8.300 nan 0.000 0.577 553 M N -1.034 118.641 119.600 0.124 0.000 2.718 553 M HA 0.127 4.609 4.480 0.003 0.000 0.259 553 M C 0.776 177.094 176.300 0.030 0.000 1.240 553 M CA 0.461 55.806 55.300 0.076 0.000 1.210 553 M CB 0.360 32.991 32.600 0.052 0.000 1.281 553 M HN -0.261 nan 8.290 nan 0.000 0.515 554 S N 2.711 118.394 115.700 -0.029 0.000 2.546 554 S HA 0.019 4.491 4.470 0.003 0.000 0.290 554 S C 0.285 174.880 174.600 -0.009 0.000 1.290 554 S CA 0.330 58.490 58.200 -0.065 0.000 1.069 554 S CB 0.056 63.131 63.200 -0.209 0.000 0.846 554 S HN 0.672 nan 8.310 nan 0.000 0.495 555 N N -0.289 118.456 118.700 0.074 0.000 1.958 555 N HA 0.012 4.754 4.740 0.003 0.000 0.223 555 N C -0.727 174.915 175.510 0.220 0.000 1.395 555 N CA -0.299 52.841 53.050 0.150 0.000 0.737 555 N CB 0.363 38.902 38.487 0.087 0.000 1.155 555 N HN 0.313 nan 8.380 nan 0.000 0.529 556 S N 0.557 116.414 115.700 0.261 0.000 2.640 556 S HA 0.395 4.866 4.470 0.003 0.000 0.320 556 S C -1.623 173.120 174.600 0.238 0.000 1.097 556 S CA -0.580 57.739 58.200 0.198 0.000 1.092 556 S CB 0.147 63.400 63.200 0.088 0.000 0.988 556 S HN 0.284 nan 8.310 nan 0.000 0.470 557 Y N 7.139 127.346 120.300 -0.155 0.000 2.308 557 Y HA 0.541 5.092 4.550 0.003 0.000 0.329 557 Y C -1.371 174.369 175.900 -0.267 0.000 1.111 557 Y CA -1.593 56.166 58.100 -0.569 0.000 1.179 557 Y CB 1.267 38.973 38.460 -1.257 0.000 1.201 557 Y HN 0.547 nan 8.280 nan 0.000 0.483 558 P HA 0.075 nan 4.420 nan 0.000 0.261 558 P C 1.111 178.222 177.300 -0.315 0.000 1.268 558 P CA 0.264 62.704 63.100 -1.100 0.000 0.833 558 P CB 0.231 31.194 31.700 -1.230 0.000 1.231 559 R N 1.493 121.897 120.500 -0.160 0.000 2.119 559 R HA -0.142 4.199 4.340 0.003 0.000 0.246 559 R C 0.307 176.616 176.300 0.016 0.000 1.146 559 R CA 1.845 57.914 56.100 -0.053 0.000 0.962 559 R CB -0.219 30.063 30.300 -0.029 0.000 0.863 559 R HN 0.077 nan 8.270 nan 0.000 0.442 560 D N -0.959 119.524 120.400 0.138 0.000 2.427 560 D HA 0.110 4.752 4.640 0.003 0.000 0.224 560 D C -0.701 175.532 176.300 -0.113 0.000 1.157 560 D CA 0.233 54.255 54.000 0.036 0.000 0.828 560 D CB 0.038 40.840 40.800 0.002 0.000 0.974 560 D HN 0.076 nan 8.370 nan 0.000 0.498 561 F N 0.549 120.416 119.950 -0.138 0.000 2.522 561 F HA 0.468 4.996 4.527 0.003 0.000 0.324 561 F C 0.430 176.175 175.800 -0.092 0.000 1.077 561 F CA -1.259 56.673 58.000 -0.113 0.000 0.944 561 F CB 2.002 40.929 39.000 -0.122 0.000 1.175 561 F HN -0.289 nan 8.300 nan 0.000 0.468 562 V N -0.794 119.159 119.914 0.065 0.000 3.130 562 V HA 0.596 4.718 4.120 0.003 0.000 0.310 562 V C -0.971 175.162 176.094 0.066 0.000 1.158 562 V CA -1.156 61.165 62.300 0.035 0.000 1.029 562 V CB 1.775 33.586 31.823 -0.019 0.000 1.057 562 V HN 0.632 nan 8.190 nan 0.000 0.436 563 N N 0.279 119.008 118.700 0.049 0.000 2.530 563 N HA 0.281 5.023 4.740 0.003 0.000 0.273 563 N C 1.004 176.534 175.510 0.034 0.000 1.173 563 N CA -0.186 52.898 53.050 0.056 0.000 0.967 563 N CB 1.228 39.740 38.487 0.042 0.000 1.109 563 N HN 0.909 nan 8.380 nan 0.000 0.453 564 c N 0.225 118.849 118.600 0.040 0.000 2.411 564 c HA -0.149 4.422 4.570 0.003 0.000 0.279 564 c C 2.626 176.720 174.090 0.006 0.000 1.288 564 c CA 1.381 57.722 56.329 0.019 0.000 1.764 564 c CB -1.246 41.279 42.510 0.024 0.000 1.974 564 c HN 0.874 nan 8.230 nan 0.000 0.498 565 S N 0.757 116.464 115.700 0.011 0.000 2.493 565 S HA -0.166 4.306 4.470 0.003 0.000 0.243 565 S C 1.439 176.038 174.600 -0.002 0.000 0.991 565 S CA 1.867 60.069 58.200 0.004 0.000 0.957 565 S CB -0.891 62.314 63.200 0.008 0.000 0.756 565 S HN 0.807 nan 8.310 nan 0.000 0.521 566 T N -0.622 113.930 114.554 -0.003 0.000 3.086 566 T HA 0.390 4.741 4.350 0.003 0.000 0.250 566 T C 0.359 175.050 174.700 -0.015 0.000 1.074 566 T CA -0.429 61.666 62.100 -0.008 0.000 0.988 566 T CB -0.475 68.388 68.868 -0.008 0.000 0.988 566 T HN 0.388 nan 8.240 nan 0.000 0.530 567 L N 3.417 124.628 121.223 -0.019 0.000 2.276 567 L HA 0.470 4.811 4.340 0.003 0.000 0.286 567 L C -2.372 174.481 176.870 -0.027 0.000 1.024 567 L CA -2.414 52.410 54.840 -0.027 0.000 0.826 567 L CB 0.888 42.926 42.059 -0.035 0.000 1.211 567 L HN -0.032 nan 8.230 nan 0.000 0.422 568 P HA 0.138 nan 4.420 nan 0.000 0.271 568 P C -0.286 176.993 177.300 -0.036 0.000 1.216 568 P CA -0.184 62.901 63.100 -0.025 0.000 0.771 568 P CB 1.338 33.026 31.700 -0.019 0.000 0.864 569 A N 3.718 126.515 122.820 -0.039 0.000 2.296 569 A HA 0.282 4.604 4.320 0.003 0.000 0.264 569 A C 0.058 177.604 177.584 -0.062 0.000 1.097 569 A CA -0.577 51.427 52.037 -0.054 0.000 0.811 569 A CB -0.143 18.825 19.000 -0.054 0.000 1.072 569 A HN 0.611 nan 8.150 nan 0.000 0.495 570 L N 1.157 122.326 121.223 -0.091 0.000 2.477 570 L HA 0.157 4.499 4.340 0.003 0.000 0.272 570 L C 0.145 176.952 176.870 -0.104 0.000 1.157 570 L CA 0.154 54.926 54.840 -0.114 0.000 0.889 570 L CB -0.229 41.721 42.059 -0.183 0.000 1.158 570 L HN 0.682 nan 8.230 nan 0.000 0.473 571 N N 5.069 123.739 118.700 -0.049 0.000 2.415 571 N HA 0.144 4.885 4.740 0.003 0.000 0.246 571 N C 0.235 175.764 175.510 0.032 0.000 1.078 571 N CA -0.037 53.009 53.050 -0.006 0.000 0.942 571 N CB 0.439 38.947 38.487 0.035 0.000 1.140 571 N HN 0.777 nan 8.380 nan 0.000 0.501 572 L N 2.561 123.765 121.223 -0.033 0.000 2.627 572 L HA 0.171 4.513 4.340 0.003 0.000 0.232 572 L C 1.969 179.002 176.870 0.272 0.000 1.150 572 L CA -0.070 54.778 54.840 0.013 0.000 0.917 572 L CB -0.280 41.633 42.059 -0.244 0.000 1.104 572 L HN 0.555 nan 8.230 nan 0.000 0.445 573 A N 0.796 123.728 122.820 0.188 0.000 1.927 573 A HA -0.268 4.053 4.320 0.003 0.000 0.220 573 A C 2.423 180.118 177.584 0.185 0.000 1.185 573 A CA 2.270 54.393 52.037 0.143 0.000 0.639 573 A CB -0.607 18.447 19.000 0.089 0.000 0.820 573 A HN 0.535 nan 8.150 nan 0.000 0.451 574 S N -2.489 113.361 115.700 0.251 0.000 2.603 574 S HA -0.074 4.397 4.470 0.003 0.000 0.229 574 S C 1.276 175.913 174.600 0.062 0.000 0.972 574 S CA 0.267 58.537 58.200 0.116 0.000 0.935 574 S CB -0.553 62.660 63.200 0.022 0.000 0.769 574 S HN 0.711 nan 8.310 nan 0.000 0.536 575 W N 1.622 122.955 121.300 0.055 0.000 3.211 575 W HA 0.341 5.003 4.660 0.003 0.000 0.292 575 W C 0.925 177.441 176.519 -0.006 0.000 1.268 575 W CA -0.765 56.640 57.345 0.101 0.000 1.702 575 W CB 0.093 29.626 29.460 0.121 0.000 1.092 575 W HN 0.262 nan 8.180 nan 0.000 0.643 576 R N 2.330 122.896 120.500 0.110 0.000 2.421 576 R HA -0.064 4.277 4.340 0.003 0.000 0.305 576 R C 1.132 177.417 176.300 -0.026 0.000 1.039 576 R CA 0.759 56.840 56.100 -0.033 0.000 1.003 576 R CB 0.503 30.793 30.300 -0.016 0.000 0.959 576 R HN 0.067 nan 8.270 nan 0.000 0.427 577 E N 4.027 124.174 120.200 -0.089 0.000 2.112 577 E HA -0.010 4.342 4.350 0.003 0.000 0.190 577 E C 0.396 176.998 176.600 0.003 0.000 0.979 577 E CA 0.795 57.203 56.400 0.013 0.000 0.814 577 E CB 0.068 29.800 29.700 0.053 0.000 0.762 577 E HN 0.851 nan 8.360 nan 0.000 0.460 578 A N 0.000 122.798 122.820 -0.037 0.000 2.254 578 A HA 0.000 4.322 4.320 0.003 0.000 0.244 578 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 578 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 578 A HN 0.000 nan 8.150 nan 0.000 0.486