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 3is5_1_F DATA FIRST_RESID 123 DATA SEQUENCE ENLYFQGTID DLFIFKRKLG SGAFGDVHLV EERSSGLERV IKTINKDRSQ DATA SEQUENCE VPMEQIEAEI EVLKSLDHPN IIKIFEVFED YHNMYIVMET CEGGELLERI DATA SEQUENCE VSAQARGXAL SEGYVAELMK QMMNALAYFH SQHVVHKDLK PENILFQDTS DATA SEQUENCE PHSPIKIIDF GLAELFKXXX XXXXAAGTAL YMAPEVFKRD VTFKCDIWSA DATA SEQUENCE GVVMYFLLTG CLPFTGTSLE EVQQKATYKE PNYAVECRPL TPQAVDLLKQ DATA SEQUENCE MLTKDPERRP SAAQVLHHEW FKQA 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 123 E HA 0.000 nan 4.350 nan 0.000 0.291 123 E C 0.000 176.605 176.600 0.009 0.000 1.382 123 E CA 0.000 56.415 56.400 0.026 0.000 0.976 123 E CB 0.000 29.709 29.700 0.014 0.000 0.812 124 N N 1.217 119.925 118.700 0.014 0.000 2.513 124 N HA 0.202 4.942 4.740 -0.000 0.000 0.268 124 N C -0.545 174.914 175.510 -0.085 0.000 1.180 124 N CA -0.048 52.958 53.050 -0.074 0.000 0.948 124 N CB 1.053 39.483 38.487 -0.094 0.000 1.083 124 N HN 0.261 nan 8.380 nan 0.000 0.455 125 L N 3.158 124.280 121.223 -0.169 0.000 2.309 125 L HA 0.443 4.783 4.340 -0.000 0.000 0.282 125 L C -1.365 175.389 176.870 -0.195 0.000 1.036 125 L CA -0.479 54.320 54.840 -0.069 0.000 0.806 125 L CB 0.481 42.544 42.059 0.007 0.000 1.220 125 L HN 0.412 nan 8.230 nan 0.000 0.429 126 Y N 4.077 124.457 120.300 0.132 0.000 2.446 126 Y HA 0.403 4.953 4.550 -0.000 0.000 0.345 126 Y C -0.566 175.452 175.900 0.196 0.000 0.984 126 Y CA -0.520 57.680 58.100 0.167 0.000 1.058 126 Y CB 1.704 40.223 38.460 0.098 0.000 1.220 126 Y HN 0.518 nan 8.280 nan 0.000 0.455 127 F N 2.977 123.079 119.950 0.252 0.000 2.410 127 F HA 0.328 4.855 4.527 -0.000 0.000 0.348 127 F C 0.054 175.911 175.800 0.094 0.000 1.106 127 F CA -0.660 57.415 58.000 0.125 0.000 1.163 127 F CB 0.821 39.828 39.000 0.011 0.000 1.129 127 F HN 0.483 nan 8.300 nan 0.000 0.516 128 Q N 5.488 124.766 119.800 -0.871 0.000 2.431 128 Q HA 0.473 4.813 4.340 -0.000 0.000 0.234 128 Q C 0.271 175.593 176.000 -1.130 0.000 1.203 128 Q CA 0.344 55.701 55.803 -0.744 0.000 0.902 128 Q CB 0.166 28.645 28.738 -0.432 0.000 1.455 128 Q HN 1.053 nan 8.270 nan 0.000 0.515 129 G N 0.774 109.198 108.800 -0.627 0.000 2.332 129 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.265 129 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.265 129 G C -0.739 174.251 174.900 0.151 0.000 1.329 129 G CA -0.298 44.676 45.100 -0.210 0.000 0.949 129 G HN 0.462 nan 8.290 nan 0.000 0.476 130 T N -1.818 112.891 114.554 0.258 0.000 2.927 130 T HA 0.579 4.929 4.350 -0.000 0.000 0.286 130 T C 1.835 176.607 174.700 0.121 0.000 1.040 130 T CA 0.183 62.397 62.100 0.190 0.000 1.010 130 T CB 1.388 70.322 68.868 0.110 0.000 1.177 130 T HN 1.324 nan 8.240 nan 0.000 0.546 131 I N -0.110 120.453 120.570 -0.013 0.000 2.264 131 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 131 I C 1.831 177.978 176.117 0.051 0.000 1.111 131 I CA 1.362 62.594 61.300 -0.112 0.000 1.382 131 I CB -0.964 36.816 38.000 -0.366 0.000 1.060 131 I HN 0.543 nan 8.210 nan 0.000 0.418 132 D N 1.180 121.630 120.400 0.082 0.000 2.178 132 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 132 D C 1.604 177.942 176.300 0.063 0.000 0.974 132 D CA 1.373 55.445 54.000 0.120 0.000 0.841 132 D CB -0.271 40.569 40.800 0.067 0.000 0.953 132 D HN 0.491 nan 8.370 nan 0.000 0.478 133 D N 0.287 120.722 120.400 0.058 0.000 2.224 133 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 133 D C 2.081 178.333 176.300 -0.081 0.000 0.965 133 D CA 0.245 54.286 54.000 0.069 0.000 0.852 133 D CB 0.180 41.116 40.800 0.226 0.000 0.947 133 D HN 0.161 nan 8.370 nan 0.000 0.494 134 L N -1.025 120.008 121.223 -0.317 0.000 2.202 134 L HA 0.178 4.518 4.340 -0.000 0.000 0.205 134 L C -0.050 176.291 176.870 -0.881 0.000 1.083 134 L CA 0.980 55.331 54.840 -0.815 0.000 0.790 134 L CB 0.211 41.484 42.059 -1.309 0.000 0.942 134 L HN -0.208 nan 8.230 nan 0.000 0.452 135 F N -0.989 118.828 119.950 -0.222 0.000 2.556 135 F HA 0.429 4.956 4.527 -0.000 0.000 0.314 135 F C -0.224 175.497 175.800 -0.131 0.000 1.106 135 F CA -0.901 56.952 58.000 -0.246 0.000 0.911 135 F CB 1.359 40.092 39.000 -0.445 0.000 1.190 135 F HN -0.378 nan 8.300 nan 0.000 0.448 136 I N 3.295 123.901 120.570 0.061 0.000 2.371 136 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 136 I C -0.747 175.371 176.117 0.001 0.000 1.028 136 I CA -0.227 61.124 61.300 0.084 0.000 1.345 136 I CB 0.562 38.592 38.000 0.050 0.000 1.407 136 I HN 0.421 nan 8.210 nan 0.000 0.501 137 F N 6.744 126.701 119.950 0.011 0.000 2.404 137 F HA 0.265 4.792 4.527 -0.000 0.000 0.359 137 F C 1.371 177.195 175.800 0.039 0.000 1.134 137 F CA -0.182 57.810 58.000 -0.014 0.000 1.160 137 F CB 0.622 39.536 39.000 -0.142 0.000 1.186 137 F HN 0.466 nan 8.300 nan 0.000 0.526 138 K N 2.165 122.653 120.400 0.147 0.000 2.128 138 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 138 K C 0.676 177.367 176.600 0.151 0.000 1.050 138 K CA 0.530 56.889 56.287 0.120 0.000 0.966 138 K CB 0.490 33.029 32.500 0.065 0.000 0.759 138 K HN 0.457 nan 8.250 nan 0.000 0.454 139 R N 1.053 121.671 120.500 0.198 0.000 2.536 139 R HA 0.118 4.458 4.340 -0.000 0.000 0.269 139 R C -1.699 174.706 176.300 0.175 0.000 1.113 139 R CA -0.488 55.708 56.100 0.161 0.000 0.948 139 R CB 1.645 31.996 30.300 0.085 0.000 1.237 139 R HN -0.156 nan 8.270 nan 0.000 0.441 140 K N 4.550 125.000 120.400 0.083 0.000 2.316 140 K HA 0.080 4.400 4.320 -0.000 0.000 0.289 140 K C 0.556 177.075 176.600 -0.135 0.000 1.070 140 K CA -0.343 55.812 56.287 -0.220 0.000 0.928 140 K CB 0.818 33.203 32.500 -0.192 0.000 1.039 140 K HN 0.392 nan 8.250 nan 0.000 0.480 141 L N 3.259 124.389 121.223 -0.155 0.000 2.131 141 L HA 0.157 4.497 4.340 -0.000 0.000 0.206 141 L C 1.179 178.009 176.870 -0.067 0.000 1.087 141 L CA 1.330 56.128 54.840 -0.070 0.000 0.767 141 L CB -0.575 41.461 42.059 -0.038 0.000 0.917 141 L HN 0.973 nan 8.230 nan 0.000 0.441 142 G N -2.577 106.159 108.800 -0.106 0.000 2.315 142 G HA2 0.293 4.253 3.960 -0.000 0.000 0.294 142 G HA3 0.293 4.253 3.960 -0.000 0.000 0.294 142 G C -1.422 173.437 174.900 -0.069 0.000 1.300 142 G CA -0.492 44.567 45.100 -0.068 0.000 0.843 142 G HN -0.213 nan 8.290 nan 0.000 0.527 143 S N 0.239 115.916 115.700 -0.038 0.000 2.532 143 S HA 0.646 5.116 4.470 -0.000 0.000 0.256 143 S C 0.752 175.337 174.600 -0.025 0.000 1.298 143 S CA 0.014 58.198 58.200 -0.027 0.000 1.166 143 S CB 0.860 64.047 63.200 -0.022 0.000 1.022 143 S HN 1.186 nan 8.310 nan 0.000 0.480 144 G N 1.548 110.338 108.800 -0.015 0.000 2.570 144 G HA2 0.448 4.408 3.960 -0.000 0.000 0.276 144 G HA3 0.448 4.408 3.960 -0.000 0.000 0.276 144 G C 1.027 175.874 174.900 -0.089 0.000 1.346 144 G CA -0.124 44.963 45.100 -0.021 0.000 1.034 144 G HN 0.711 nan 8.290 nan 0.000 0.512 145 A N -1.555 121.156 122.820 -0.180 0.000 2.168 145 A HA 0.272 4.592 4.320 -0.000 0.000 0.215 145 A C 1.458 178.605 177.584 -0.728 0.000 1.152 145 A CA 1.045 52.799 52.037 -0.472 0.000 0.716 145 A CB -0.234 18.379 19.000 -0.645 0.000 0.794 145 A HN 0.459 nan 8.150 nan 0.000 0.465 146 F N -2.143 117.777 119.950 -0.051 0.000 2.834 146 F HA 0.467 4.994 4.527 -0.000 0.000 0.332 146 F C 1.120 176.832 175.800 -0.147 0.000 1.056 146 F CA 0.327 58.258 58.000 -0.114 0.000 1.178 146 F CB 0.677 39.571 39.000 -0.176 0.000 1.037 146 F HN 0.319 nan 8.300 nan 0.000 0.580 147 G N -0.507 108.319 108.800 0.043 0.000 2.315 147 G HA2 0.228 4.187 3.960 -0.000 0.000 0.294 147 G HA3 0.228 4.187 3.960 -0.000 0.000 0.294 147 G C -1.995 172.924 174.900 0.032 0.000 1.300 147 G CA -1.031 44.078 45.100 0.014 0.000 0.843 147 G HN -0.225 nan 8.290 nan 0.000 0.527 148 D N -0.877 119.557 120.400 0.057 0.000 2.361 148 D HA 0.471 5.111 4.640 -0.000 0.000 0.239 148 D C 0.328 176.679 176.300 0.084 0.000 1.200 148 D CA 0.315 54.352 54.000 0.061 0.000 0.915 148 D CB 1.563 42.447 40.800 0.140 0.000 1.170 148 D HN 0.390 nan 8.370 nan 0.000 0.444 149 V N 1.361 121.261 119.914 -0.022 0.000 2.638 149 V HA 0.345 4.465 4.120 -0.000 0.000 0.306 149 V C -0.440 175.578 176.094 -0.128 0.000 1.052 149 V CA -0.795 61.512 62.300 0.012 0.000 0.885 149 V CB 1.842 33.667 31.823 0.004 0.000 0.999 149 V HN 0.486 nan 8.190 nan 0.000 0.424 150 H N 3.179 122.306 119.070 0.095 0.000 2.637 150 H HA 0.488 5.044 4.556 -0.000 0.000 0.363 150 H C -0.929 174.400 175.328 0.002 0.000 1.131 150 H CA -0.768 55.338 56.048 0.097 0.000 1.183 150 H CB 2.845 32.758 29.762 0.251 0.000 1.637 150 H HN 0.533 nan 8.280 nan 0.000 0.531 151 L N 3.011 124.300 121.223 0.110 0.000 2.367 151 L HA 0.243 4.583 4.340 -0.000 0.000 0.275 151 L C -0.672 176.191 176.870 -0.011 0.000 1.129 151 L CA 0.147 55.010 54.840 0.039 0.000 0.839 151 L CB 0.473 42.557 42.059 0.042 0.000 1.133 151 L HN 0.326 nan 8.230 nan 0.000 0.453 152 V N 4.686 124.546 119.914 -0.090 0.000 2.925 152 V HA 0.494 4.614 4.120 -0.000 0.000 0.311 152 V C -0.897 175.152 176.094 -0.075 0.000 1.104 152 V CA -0.768 61.407 62.300 -0.208 0.000 0.954 152 V CB 2.234 33.766 31.823 -0.484 0.000 1.022 152 V HN 0.836 nan 8.190 nan 0.000 0.427 153 E N 2.485 122.671 120.200 -0.024 0.000 2.224 153 E HA 0.369 4.719 4.350 -0.000 0.000 0.265 153 E C -0.731 175.933 176.600 0.106 0.000 0.878 153 E CA -0.560 55.862 56.400 0.036 0.000 0.759 153 E CB 1.660 31.365 29.700 0.009 0.000 1.164 153 E HN 0.718 nan 8.360 nan 0.000 0.414 154 E N 3.524 123.782 120.200 0.096 0.000 2.351 154 E HA 0.016 4.366 4.350 -0.000 0.000 0.266 154 E C 0.807 177.317 176.600 -0.150 0.000 1.031 154 E CA 0.092 56.429 56.400 -0.106 0.000 0.911 154 E CB 0.697 30.320 29.700 -0.129 0.000 0.986 154 E HN 0.484 nan 8.360 nan 0.000 0.446 155 R N 1.448 121.817 120.500 -0.219 0.000 2.200 155 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 155 R C 2.270 178.498 176.300 -0.120 0.000 1.127 155 R CA 1.607 57.623 56.100 -0.140 0.000 0.989 155 R CB -0.026 30.192 30.300 -0.138 0.000 0.869 155 R HN 0.482 nan 8.270 nan 0.000 0.459 156 S N -0.706 114.900 115.700 -0.156 0.000 2.388 156 S HA 0.009 4.479 4.470 -0.000 0.000 0.223 156 S C 2.294 176.845 174.600 -0.083 0.000 1.034 156 S CA 0.926 59.058 58.200 -0.113 0.000 0.963 156 S CB -0.040 63.081 63.200 -0.131 0.000 0.827 156 S HN 0.352 nan 8.310 nan 0.000 0.481 157 S N 1.488 117.135 115.700 -0.089 0.000 2.404 157 S HA 0.470 4.940 4.470 -0.000 0.000 0.223 157 S C 1.343 175.915 174.600 -0.048 0.000 1.040 157 S CA 0.588 58.747 58.200 -0.068 0.000 0.957 157 S CB -0.761 62.391 63.200 -0.081 0.000 0.826 157 S HN 0.730 nan 8.310 nan 0.000 0.491 158 G N 1.748 110.523 108.800 -0.041 0.000 2.696 158 G HA2 0.544 4.504 3.960 -0.000 0.000 0.329 158 G HA3 0.544 4.504 3.960 -0.000 0.000 0.329 158 G C -0.362 174.519 174.900 -0.032 0.000 0.973 158 G CA -0.440 44.633 45.100 -0.045 0.000 1.257 158 G HN 0.368 nan 8.290 nan 0.000 0.456 159 L N 1.275 122.473 121.223 -0.042 0.000 2.417 159 L HA 0.251 4.591 4.340 -0.000 0.000 0.268 159 L C 0.922 177.787 176.870 -0.009 0.000 1.158 159 L CA -0.436 54.382 54.840 -0.036 0.000 0.819 159 L CB 1.198 43.211 42.059 -0.076 0.000 1.112 159 L HN 0.428 nan 8.230 nan 0.000 0.458 160 E N 3.021 123.221 120.200 -0.000 0.000 2.373 160 E HA 0.226 4.576 4.350 -0.000 0.000 0.267 160 E C -0.625 175.989 176.600 0.023 0.000 1.032 160 E CA -0.212 56.196 56.400 0.013 0.000 0.889 160 E CB 0.712 30.423 29.700 0.019 0.000 0.984 160 E HN 0.336 nan 8.360 nan 0.000 0.425 161 R N 0.704 121.212 120.500 0.013 0.000 2.781 161 R HA 0.434 4.774 4.340 -0.000 0.000 0.269 161 R C -1.106 175.179 176.300 -0.026 0.000 1.025 161 R CA -0.864 55.251 56.100 0.024 0.000 0.914 161 R CB 1.404 31.704 30.300 0.001 0.000 1.236 161 R HN 0.424 nan 8.270 nan 0.000 0.465 162 V N -0.362 119.551 119.914 -0.002 0.000 2.628 162 V HA 0.675 4.795 4.120 -0.000 0.000 0.306 162 V C -0.337 175.726 176.094 -0.052 0.000 1.045 162 V CA -0.672 61.613 62.300 -0.024 0.000 0.905 162 V CB 1.655 33.490 31.823 0.021 0.000 0.997 162 V HN 0.603 nan 8.190 nan 0.000 0.436 163 I N 4.505 125.038 120.570 -0.061 0.000 2.404 163 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 163 I C -0.143 176.048 176.117 0.124 0.000 0.992 163 I CA -0.721 60.569 61.300 -0.017 0.000 1.149 163 I CB 1.969 39.891 38.000 -0.130 0.000 1.315 163 I HN 0.714 nan 8.210 nan 0.000 0.446 164 K N 4.627 125.095 120.400 0.114 0.000 2.240 164 K HA 0.400 4.720 4.320 -0.000 0.000 0.271 164 K C -0.847 175.826 176.600 0.121 0.000 1.018 164 K CA -0.327 56.029 56.287 0.114 0.000 0.874 164 K CB 1.070 33.604 32.500 0.057 0.000 1.098 164 K HN 0.540 nan 8.250 nan 0.000 0.458 165 T N 5.664 120.303 114.554 0.142 0.000 2.738 165 T HA 0.365 4.715 4.350 -0.000 0.000 0.298 165 T C -0.019 174.634 174.700 -0.079 0.000 0.962 165 T CA -0.398 61.721 62.100 0.031 0.000 0.972 165 T CB 0.095 69.046 68.868 0.139 0.000 0.928 165 T HN 0.444 nan 8.240 nan 0.000 0.474 166 I N 3.793 124.239 120.570 -0.207 0.000 2.354 166 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 166 I C 0.377 176.337 176.117 -0.260 0.000 0.989 166 I CA -0.753 60.371 61.300 -0.293 0.000 1.188 166 I CB 1.312 38.974 38.000 -0.563 0.000 1.342 166 I HN 0.558 nan 8.210 nan 0.000 0.457 167 N N 6.006 124.608 118.700 -0.162 0.000 2.470 167 N HA 0.115 4.855 4.740 -0.000 0.000 0.268 167 N C 0.388 175.909 175.510 0.019 0.000 1.136 167 N CA -0.429 52.593 53.050 -0.048 0.000 0.961 167 N CB 1.116 39.609 38.487 0.009 0.000 1.067 167 N HN 0.494 nan 8.380 nan 0.000 0.468 168 K N 1.164 121.614 120.400 0.084 0.000 2.362 168 K HA -0.108 4.212 4.320 -0.000 0.000 0.200 168 K C 0.694 177.402 176.600 0.180 0.000 1.046 168 K CA 0.599 56.991 56.287 0.176 0.000 0.952 168 K CB 0.125 32.690 32.500 0.108 0.000 0.753 168 K HN 0.478 nan 8.250 nan 0.000 0.466 169 D N 0.799 121.292 120.400 0.155 0.000 2.191 169 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 169 D C 2.136 178.527 176.300 0.151 0.000 1.003 169 D CA 1.789 55.873 54.000 0.140 0.000 0.867 169 D CB 0.012 40.882 40.800 0.117 0.000 0.926 169 D HN 0.338 nan 8.370 nan 0.000 0.450 170 R N 0.343 120.969 120.500 0.210 0.000 2.310 170 R HA 0.360 4.700 4.340 -0.000 0.000 0.202 170 R C 1.350 177.844 176.300 0.323 0.000 0.933 170 R CA 1.019 57.276 56.100 0.262 0.000 1.054 170 R CB -1.392 29.077 30.300 0.282 0.000 0.985 170 R HN 0.367 nan 8.270 nan 0.000 0.489 171 S N 0.844 116.715 115.700 0.286 0.000 2.563 171 S HA 0.115 4.585 4.470 -0.000 0.000 0.294 171 S C 0.802 175.372 174.600 -0.049 0.000 1.279 171 S CA 0.265 58.469 58.200 0.007 0.000 1.069 171 S CB 0.222 63.413 63.200 -0.014 0.000 0.828 171 S HN 0.666 nan 8.310 nan 0.000 0.497 172 Q N 0.908 120.615 119.800 -0.154 0.000 2.217 172 Q HA 0.388 4.728 4.340 -0.000 0.000 0.217 172 Q C -0.565 175.368 176.000 -0.111 0.000 0.844 172 Q CA 0.040 55.789 55.803 -0.090 0.000 0.957 172 Q CB 0.802 29.503 28.738 -0.061 0.000 1.127 172 Q HN 0.564 nan 8.270 nan 0.000 0.503 173 V N 0.860 120.676 119.914 -0.163 0.000 3.188 173 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 173 V C -2.498 173.514 176.094 -0.137 0.000 1.232 173 V CA -2.186 60.027 62.300 -0.146 0.000 1.043 173 V CB 2.553 34.270 31.823 -0.178 0.000 1.068 173 V HN -0.002 nan 8.190 nan 0.000 0.439 174 P HA 0.201 nan 4.420 nan 0.000 0.268 174 P C 0.676 177.918 177.300 -0.097 0.000 1.205 174 P CA -0.198 62.852 63.100 -0.083 0.000 0.771 174 P CB 0.366 32.028 31.700 -0.064 0.000 0.858 175 M N 1.361 120.915 119.600 -0.077 0.000 2.213 175 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 175 M C 1.769 178.033 176.300 -0.060 0.000 1.062 175 M CA 1.628 56.888 55.300 -0.066 0.000 1.105 175 M CB -1.174 31.401 32.600 -0.042 0.000 1.385 175 M HN 0.562 nan 8.290 nan 0.000 0.417 176 E N -0.006 120.160 120.200 -0.056 0.000 2.118 176 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 176 E C 2.012 178.576 176.600 -0.061 0.000 0.992 176 E CA 1.411 57.780 56.400 -0.051 0.000 0.804 176 E CB -0.005 29.668 29.700 -0.044 0.000 0.741 176 E HN 0.604 nan 8.360 nan 0.000 0.458 177 Q N 0.022 119.777 119.800 -0.076 0.000 2.187 177 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 177 Q C 2.165 178.103 176.000 -0.103 0.000 0.957 177 Q CA 0.888 56.639 55.803 -0.086 0.000 0.857 177 Q CB 0.080 28.761 28.738 -0.094 0.000 0.929 177 Q HN 0.379 nan 8.270 nan 0.000 0.453 178 I N 0.584 121.081 120.570 -0.122 0.000 2.202 178 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 178 I C 2.404 178.481 176.117 -0.066 0.000 1.091 178 I CA 1.294 62.517 61.300 -0.128 0.000 1.368 178 I CB -0.285 37.615 38.000 -0.167 0.000 1.058 178 I HN 0.325 nan 8.210 nan 0.000 0.410 179 E N 1.358 121.528 120.200 -0.051 0.000 2.070 179 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 179 E C 2.239 178.805 176.600 -0.057 0.000 1.004 179 E CA 1.689 58.062 56.400 -0.045 0.000 0.805 179 E CB -0.081 29.593 29.700 -0.044 0.000 0.744 179 E HN 0.489 nan 8.360 nan 0.000 0.451 180 A N 0.938 123.722 122.820 -0.061 0.000 1.883 180 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 180 A C 2.097 179.642 177.584 -0.066 0.000 1.186 180 A CA 1.931 53.932 52.037 -0.061 0.000 0.624 180 A CB -0.706 18.258 19.000 -0.059 0.000 0.822 180 A HN 0.503 nan 8.150 nan 0.000 0.444 181 E N -0.578 119.578 120.200 -0.073 0.000 2.152 181 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 181 E C 1.719 178.267 176.600 -0.088 0.000 0.983 181 E CA 1.019 57.372 56.400 -0.079 0.000 0.818 181 E CB -0.090 29.558 29.700 -0.086 0.000 0.758 181 E HN 0.484 nan 8.360 nan 0.000 0.467 182 I N 1.650 122.174 120.570 -0.077 0.000 2.353 182 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 182 I C 2.163 178.223 176.117 -0.095 0.000 1.119 182 I CA 1.099 62.349 61.300 -0.083 0.000 1.417 182 I CB -1.123 36.847 38.000 -0.050 0.000 1.078 182 I HN 0.216 nan 8.210 nan 0.000 0.421 183 E N 0.876 121.028 120.200 -0.080 0.000 2.118 183 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 183 E C 2.434 178.986 176.600 -0.081 0.000 0.992 183 E CA 1.093 57.447 56.400 -0.076 0.000 0.804 183 E CB -0.193 29.470 29.700 -0.063 0.000 0.741 183 E HN 0.313 nan 8.360 nan 0.000 0.458 184 V N 1.586 121.449 119.914 -0.085 0.000 2.407 184 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 184 V C 2.483 178.496 176.094 -0.135 0.000 1.055 184 V CA 1.306 63.554 62.300 -0.087 0.000 1.049 184 V CB -0.492 31.289 31.823 -0.070 0.000 0.662 184 V HN 0.212 nan 8.190 nan 0.000 0.455 185 L N -0.264 120.845 121.223 -0.190 0.000 2.093 185 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 185 L C 2.578 179.306 176.870 -0.236 0.000 1.085 185 L CA 1.661 56.314 54.840 -0.311 0.000 0.755 185 L CB -0.637 41.203 42.059 -0.364 0.000 0.904 185 L HN 0.298 nan 8.230 nan 0.000 0.435 186 K N 0.490 120.794 120.400 -0.159 0.000 2.097 186 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 186 K C 2.260 178.807 176.600 -0.088 0.000 1.049 186 K CA 1.702 57.916 56.287 -0.122 0.000 0.933 186 K CB -0.009 32.434 32.500 -0.095 0.000 0.717 186 K HN 0.334 nan 8.250 nan 0.000 0.442 187 S N 0.499 116.159 115.700 -0.067 0.000 2.515 187 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 187 S C 0.825 175.448 174.600 0.039 0.000 0.987 187 S CA -0.006 58.184 58.200 -0.017 0.000 0.936 187 S CB -0.419 62.772 63.200 -0.015 0.000 0.766 187 S HN 0.213 nan 8.310 nan 0.000 0.528 188 L N 2.843 124.077 121.223 0.019 0.000 2.565 188 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 188 L C -0.202 176.757 176.870 0.148 0.000 1.137 188 L CA -0.116 54.830 54.840 0.176 0.000 0.915 188 L CB -0.047 42.041 42.059 0.048 0.000 1.232 188 L HN 0.182 nan 8.230 nan 0.000 0.473 189 D N 3.890 124.408 120.400 0.198 0.000 2.464 189 D HA 0.268 4.908 4.640 -0.000 0.000 0.243 189 D C -0.879 175.290 176.300 -0.218 0.000 1.104 189 D CA -0.086 53.912 54.000 -0.004 0.000 0.883 189 D CB 0.449 41.261 40.800 0.019 0.000 1.050 189 D HN 0.397 nan 8.370 nan 0.000 0.524 190 H N 3.529 122.421 119.070 -0.297 0.000 3.038 190 H HA 0.248 4.804 4.556 -0.000 0.000 0.362 190 H C -2.224 173.003 175.328 -0.168 0.000 1.167 190 H CA -1.415 54.408 56.048 -0.374 0.000 1.197 190 H CB 2.667 32.119 29.762 -0.516 0.000 1.840 190 H HN 0.129 nan 8.280 nan 0.000 0.540 191 P HA -0.018 nan 4.420 nan 0.000 0.228 191 P C -0.135 177.138 177.300 -0.044 0.000 1.151 191 P CA 0.930 63.891 63.100 -0.231 0.000 0.770 191 P CB 0.308 31.837 31.700 -0.284 0.000 0.786 192 N N -0.826 117.969 118.700 0.157 0.000 2.282 192 N HA 0.256 4.996 4.740 -0.000 0.000 0.240 192 N C -0.158 175.493 175.510 0.235 0.000 1.182 192 N CA -0.160 53.013 53.050 0.205 0.000 0.874 192 N CB 0.477 39.093 38.487 0.215 0.000 1.126 192 N HN 0.106 nan 8.380 nan 0.000 0.516 193 I N 0.942 121.653 120.570 0.234 0.000 2.436 193 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 193 I C -0.324 175.862 176.117 0.114 0.000 1.010 193 I CA -1.198 60.240 61.300 0.230 0.000 1.098 193 I CB 1.848 40.023 38.000 0.290 0.000 1.266 193 I HN -0.028 nan 8.210 nan 0.000 0.434 194 I N 6.123 126.761 120.570 0.112 0.000 2.906 194 I HA -0.160 4.010 4.170 -0.000 0.000 0.302 194 I C 0.491 176.569 176.117 -0.066 0.000 1.220 194 I CA 0.540 61.856 61.300 0.026 0.000 1.441 194 I CB 0.164 38.194 38.000 0.051 0.000 1.336 194 I HN 0.481 nan 8.210 nan 0.000 0.565 195 K N 7.937 128.241 120.400 -0.161 0.000 2.276 195 K HA 0.442 4.762 4.320 -0.000 0.000 0.285 195 K C -0.968 175.361 176.600 -0.451 0.000 1.062 195 K CA -0.102 55.990 56.287 -0.326 0.000 0.918 195 K CB 0.363 32.594 32.500 -0.449 0.000 1.055 195 K HN 0.575 nan 8.250 nan 0.000 0.477 196 I N 6.764 127.129 120.570 -0.341 0.000 2.325 196 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 196 I C 0.332 176.286 176.117 -0.272 0.000 1.019 196 I CA -0.434 60.712 61.300 -0.257 0.000 1.302 196 I CB 0.686 38.598 38.000 -0.146 0.000 1.401 196 I HN 0.758 nan 8.210 nan 0.000 0.485 197 F N 3.685 123.632 119.950 -0.006 0.000 2.179 197 F HA 0.094 4.621 4.527 -0.000 0.000 0.292 197 F C 0.816 176.599 175.800 -0.027 0.000 1.089 197 F CA 0.605 58.606 58.000 0.002 0.000 1.295 197 F CB 0.271 39.294 39.000 0.039 0.000 1.041 197 F HN 0.416 nan 8.300 nan 0.000 0.487 198 E N -1.376 118.910 120.200 0.144 0.000 2.412 198 E HA 0.517 4.867 4.350 -0.000 0.000 0.279 198 E C -1.598 174.919 176.600 -0.139 0.000 0.984 198 E CA -0.751 55.609 56.400 -0.067 0.000 0.788 198 E CB 3.107 32.754 29.700 -0.088 0.000 1.277 198 E HN -0.331 nan 8.360 nan 0.000 0.455 199 V N 2.157 121.878 119.914 -0.321 0.000 2.525 199 V HA 0.504 4.624 4.120 -0.000 0.000 0.299 199 V C -1.183 174.701 176.094 -0.350 0.000 1.034 199 V CA -0.691 61.489 62.300 -0.201 0.000 0.863 199 V CB 0.643 32.413 31.823 -0.088 0.000 0.999 199 V HN 0.527 nan 8.190 nan 0.000 0.423 200 F N 1.909 121.974 119.950 0.192 0.000 2.523 200 F HA 0.714 5.241 4.527 -0.000 0.000 0.329 200 F C 0.466 176.449 175.800 0.306 0.000 1.061 200 F CA -0.641 57.498 58.000 0.233 0.000 0.967 200 F CB 1.887 41.042 39.000 0.259 0.000 1.218 200 F HN 0.383 nan 8.300 nan 0.000 0.480 201 E N 0.397 120.887 120.200 0.484 0.000 2.331 201 E HA 0.308 4.658 4.350 -0.000 0.000 0.275 201 E C -1.639 175.194 176.600 0.390 0.000 0.895 201 E CA -0.950 55.667 56.400 0.361 0.000 0.753 201 E CB 2.452 32.258 29.700 0.175 0.000 1.216 201 E HN 0.598 nan 8.360 nan 0.000 0.434 202 D N 0.034 120.669 120.400 0.391 0.000 2.616 202 D HA 0.047 4.687 4.640 -0.000 0.000 0.260 202 D C 0.729 177.149 176.300 0.201 0.000 1.158 202 D CA -0.603 53.592 54.000 0.325 0.000 1.085 202 D CB 0.040 41.071 40.800 0.384 0.000 1.222 202 D HN 0.387 nan 8.370 nan 0.000 0.626 203 Y N -0.409 119.903 120.300 0.019 0.000 2.151 203 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 203 Y C 1.891 177.617 175.900 -0.291 0.000 1.166 203 Y CA 2.160 60.139 58.100 -0.201 0.000 1.163 203 Y CB 0.016 38.230 38.460 -0.408 0.000 0.974 203 Y HN 0.433 nan 8.280 nan 0.000 0.511 204 H N -2.096 117.146 119.070 0.287 0.000 2.604 204 H HA 0.248 4.804 4.556 -0.000 0.000 0.273 204 H C -0.134 175.220 175.328 0.044 0.000 0.971 204 H CA 0.334 56.491 56.048 0.182 0.000 1.249 204 H CB 0.228 30.090 29.762 0.168 0.000 1.449 204 H HN 0.187 nan 8.280 nan 0.000 0.512 205 N N 0.813 119.558 118.700 0.075 0.000 2.292 205 N HA 0.244 4.984 4.740 -0.000 0.000 0.303 205 N C -0.823 174.485 175.510 -0.336 0.000 1.140 205 N CA -0.470 52.445 53.050 -0.224 0.000 0.788 205 N CB 2.948 41.119 38.487 -0.526 0.000 1.361 205 N HN 0.075 nan 8.380 nan 0.000 0.489 206 M N 1.754 121.134 119.600 -0.367 0.000 2.268 206 M HA 0.396 4.876 4.480 -0.000 0.000 0.344 206 M C -1.641 174.443 176.300 -0.359 0.000 1.106 206 M CA -0.626 54.532 55.300 -0.237 0.000 1.010 206 M CB 0.817 33.372 32.600 -0.075 0.000 1.649 206 M HN 0.456 nan 8.290 nan 0.000 0.443 207 Y N 5.575 125.954 120.300 0.131 0.000 2.345 207 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 207 Y C -0.542 175.417 175.900 0.099 0.000 0.959 207 Y CA -0.671 57.512 58.100 0.138 0.000 1.204 207 Y CB 0.892 39.486 38.460 0.223 0.000 1.135 207 Y HN 0.515 nan 8.280 nan 0.000 0.477 208 I N 4.819 125.484 120.570 0.158 0.000 2.297 208 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 208 I C -0.633 175.528 176.117 0.074 0.000 1.033 208 I CA -0.754 60.595 61.300 0.081 0.000 1.253 208 I CB 0.664 38.676 38.000 0.020 0.000 1.396 208 I HN 0.282 nan 8.210 nan 0.000 0.476 209 V N 7.959 127.925 119.914 0.087 0.000 2.364 209 V HA 0.432 4.552 4.120 -0.000 0.000 0.272 209 V C 0.284 176.466 176.094 0.146 0.000 1.036 209 V CA -0.384 61.963 62.300 0.077 0.000 0.880 209 V CB 0.938 32.858 31.823 0.161 0.000 0.991 209 V HN 0.769 nan 8.190 nan 0.000 0.460 210 M N 3.146 122.823 119.600 0.127 0.000 2.719 210 M HA 0.733 5.213 4.480 -0.000 0.000 0.291 210 M C -0.383 176.038 176.300 0.203 0.000 1.264 210 M CA -0.879 54.471 55.300 0.084 0.000 0.811 210 M CB 2.311 34.905 32.600 -0.010 0.000 1.756 210 M HN 0.655 nan 8.290 nan 0.000 0.464 211 E N 0.747 121.004 120.200 0.096 0.000 2.392 211 E HA 0.309 4.659 4.350 -0.000 0.000 0.259 211 E C -1.096 175.582 176.600 0.129 0.000 1.108 211 E CA -0.507 56.039 56.400 0.243 0.000 0.916 211 E CB 0.541 30.314 29.700 0.123 0.000 0.989 211 E HN 0.598 nan 8.360 nan 0.000 0.432 212 T N 1.958 116.590 114.554 0.130 0.000 2.780 212 T HA 0.223 4.573 4.350 -0.000 0.000 0.294 212 T C -0.365 174.379 174.700 0.073 0.000 0.949 212 T CA -0.626 61.523 62.100 0.082 0.000 1.074 212 T CB 0.380 69.291 68.868 0.071 0.000 0.910 212 T HN 0.453 nan 8.240 nan 0.000 0.501 213 C N 3.122 122.460 119.300 0.062 0.000 2.370 213 C HA 0.378 4.838 4.460 -0.000 0.000 0.354 213 C C 1.468 176.498 174.990 0.066 0.000 1.218 213 C CA -0.577 58.480 59.018 0.066 0.000 2.154 213 C CB 0.477 28.255 27.740 0.063 0.000 2.391 213 C HN 0.957 nan 8.230 nan 0.000 0.540 214 E N 0.051 120.295 120.200 0.074 0.000 2.624 214 E HA 0.169 4.519 4.350 -0.000 0.000 0.210 214 E C 1.529 178.174 176.600 0.076 0.000 0.997 214 E CA -0.028 56.410 56.400 0.063 0.000 0.999 214 E CB 0.440 30.168 29.700 0.048 0.000 1.040 214 E HN 0.952 nan 8.360 nan 0.000 0.469 215 G N -0.129 108.745 108.800 0.123 0.000 2.459 215 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.213 215 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.213 215 G C 1.101 176.115 174.900 0.189 0.000 1.155 215 G CA 0.588 45.803 45.100 0.192 0.000 0.811 215 G HN 0.349 nan 8.290 nan 0.000 0.534 216 G N 0.144 109.044 108.800 0.167 0.000 2.618 216 G HA2 0.220 4.180 3.960 -0.000 0.000 0.222 216 G HA3 0.220 4.180 3.960 -0.000 0.000 0.222 216 G C 0.246 175.234 174.900 0.145 0.000 1.520 216 G CA -0.262 44.922 45.100 0.140 0.000 0.930 216 G HN 0.387 nan 8.290 nan 0.000 0.547 217 E N 0.474 120.731 120.200 0.096 0.000 2.360 217 E HA 0.161 4.511 4.350 -0.000 0.000 0.269 217 E C 1.171 177.803 176.600 0.055 0.000 1.022 217 E CA -0.573 55.848 56.400 0.035 0.000 0.887 217 E CB 1.897 31.614 29.700 0.028 0.000 0.990 217 E HN 0.207 nan 8.360 nan 0.000 0.426 218 L N 5.039 126.205 121.223 -0.096 0.000 2.079 218 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 218 L C 1.855 178.741 176.870 0.027 0.000 1.081 218 L CA 1.490 56.279 54.840 -0.085 0.000 0.752 218 L CB -0.561 41.365 42.059 -0.222 0.000 0.896 218 L HN 0.667 nan 8.230 nan 0.000 0.433 219 L N -0.280 120.941 121.223 -0.003 0.000 2.013 219 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 219 L C 2.382 179.259 176.870 0.011 0.000 1.073 219 L CA 1.856 56.694 54.840 -0.003 0.000 0.753 219 L CB -0.836 41.254 42.059 0.051 0.000 0.890 219 L HN 0.285 nan 8.230 nan 0.000 0.432 220 E N -0.383 119.849 120.200 0.053 0.000 2.160 220 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 220 E C 2.429 179.054 176.600 0.041 0.000 0.991 220 E CA 1.193 57.624 56.400 0.053 0.000 0.810 220 E CB -0.206 29.535 29.700 0.068 0.000 0.742 220 E HN 0.432 nan 8.360 nan 0.000 0.466 221 R N -0.375 120.174 120.500 0.082 0.000 2.090 221 R HA 0.056 4.396 4.340 -0.000 0.000 0.228 221 R C 2.221 178.512 176.300 -0.016 0.000 1.110 221 R CA 0.776 56.906 56.100 0.050 0.000 0.973 221 R CB -0.113 30.285 30.300 0.163 0.000 0.869 221 R HN 0.181 nan 8.270 nan 0.000 0.440 222 I N -0.317 120.215 120.570 -0.064 0.000 2.179 222 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 222 I C 2.043 178.092 176.117 -0.115 0.000 1.088 222 I CA 1.092 62.282 61.300 -0.183 0.000 1.357 222 I CB -0.247 37.457 38.000 -0.492 0.000 1.051 222 I HN 0.012 nan 8.210 nan 0.000 0.409 223 V N 0.039 119.916 119.914 -0.061 0.000 2.343 223 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 223 V C 2.563 178.655 176.094 -0.003 0.000 1.051 223 V CA 2.101 64.401 62.300 -0.001 0.000 1.036 223 V CB -0.528 31.313 31.823 0.030 0.000 0.654 223 V HN 0.365 nan 8.190 nan 0.000 0.451 224 S N -0.240 115.451 115.700 -0.015 0.000 2.382 224 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 224 S C 2.174 176.756 174.600 -0.029 0.000 1.027 224 S CA 1.423 59.610 58.200 -0.022 0.000 0.991 224 S CB -0.384 62.796 63.200 -0.033 0.000 0.823 224 S HN 0.663 nan 8.310 nan 0.000 0.469 225 A N 1.008 123.804 122.820 -0.039 0.000 1.930 225 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 225 A C 2.022 179.596 177.584 -0.017 0.000 1.175 225 A CA 1.213 53.227 52.037 -0.038 0.000 0.627 225 A CB -0.540 18.431 19.000 -0.048 0.000 0.815 225 A HN 0.546 nan 8.150 nan 0.000 0.443 226 Q N -0.665 119.132 119.800 -0.005 0.000 2.170 226 Q HA -0.090 4.250 4.340 -0.000 0.000 0.203 226 Q C 2.306 178.315 176.000 0.015 0.000 0.976 226 Q CA 1.264 57.079 55.803 0.019 0.000 0.858 226 Q CB -0.328 28.439 28.738 0.047 0.000 0.907 226 Q HN 0.705 nan 8.270 nan 0.000 0.433 227 A N 1.076 123.900 122.820 0.007 0.000 1.930 227 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 227 A C 2.288 179.871 177.584 -0.002 0.000 1.176 227 A CA 1.416 53.456 52.037 0.004 0.000 0.632 227 A CB -0.672 18.329 19.000 0.002 0.000 0.819 227 A HN 0.363 nan 8.150 nan 0.000 0.445 228 R N -0.164 120.329 120.500 -0.010 0.000 2.307 228 R HA 0.416 4.756 4.340 -0.000 0.000 0.199 228 R C 1.136 177.429 176.300 -0.011 0.000 1.000 228 R CA 1.582 57.673 56.100 -0.015 0.000 1.023 228 R CB -1.400 28.884 30.300 -0.026 0.000 0.908 228 R HN 1.864 nan 8.270 nan 0.000 0.473 232 L N 2.897 124.126 121.223 0.011 0.000 2.499 232 L HA 0.261 4.601 4.340 -0.000 0.000 0.273 232 L C 1.271 178.197 176.870 0.093 0.000 1.195 232 L CA 0.304 55.167 54.840 0.039 0.000 0.882 232 L CB 1.028 43.149 42.059 0.103 0.000 1.133 232 L HN 0.599 nan 8.230 nan 0.000 0.483 233 S N 1.629 117.390 115.700 0.101 0.000 2.579 233 S HA 0.006 4.476 4.470 -0.000 0.000 0.275 233 S C 0.900 175.607 174.600 0.178 0.000 1.345 233 S CA -0.458 57.811 58.200 0.115 0.000 1.031 233 S CB 1.213 64.467 63.200 0.089 0.000 0.892 233 S HN 0.751 nan 8.310 nan 0.000 0.529 234 E N 2.361 122.657 120.200 0.160 0.000 2.110 234 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 234 E C 2.092 178.772 176.600 0.133 0.000 0.988 234 E CA 1.191 57.733 56.400 0.237 0.000 0.804 234 E CB -0.837 29.019 29.700 0.259 0.000 0.745 234 E HN 0.940 nan 8.360 nan 0.000 0.458 235 G N 0.036 108.873 108.800 0.062 0.000 2.421 235 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 235 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 235 G C 1.370 176.289 174.900 0.031 0.000 1.171 235 G CA 1.002 46.097 45.100 -0.009 0.000 0.775 235 G HN 0.379 nan 8.290 nan 0.000 0.543 236 Y N 1.076 121.386 120.300 0.017 0.000 2.181 236 Y HA -0.082 4.468 4.550 -0.000 0.000 0.288 236 Y C 2.757 178.705 175.900 0.081 0.000 1.146 236 Y CA 1.604 59.729 58.100 0.042 0.000 1.164 236 Y CB -0.175 38.311 38.460 0.043 0.000 0.982 236 Y HN 0.032 nan 8.280 nan 0.000 0.515 237 V N 0.509 120.495 119.914 0.119 0.000 2.548 237 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 237 V C 2.645 178.820 176.094 0.136 0.000 1.055 237 V CA 1.367 63.741 62.300 0.123 0.000 1.065 237 V CB -1.418 30.572 31.823 0.278 0.000 0.681 237 V HN 0.576 nan 8.190 nan 0.000 0.462 238 A N -0.142 122.667 122.820 -0.020 0.000 1.908 238 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 238 A C 2.214 179.770 177.584 -0.048 0.000 1.181 238 A CA 1.771 53.599 52.037 -0.348 0.000 0.627 238 A CB -0.346 18.192 19.000 -0.770 0.000 0.818 238 A HN 0.525 nan 8.150 nan 0.000 0.445 239 E N -0.075 120.057 120.200 -0.113 0.000 2.107 239 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 239 E C 2.097 178.647 176.600 -0.083 0.000 0.982 239 E CA 0.710 57.051 56.400 -0.099 0.000 0.809 239 E CB -0.377 29.241 29.700 -0.137 0.000 0.756 239 E HN 0.686 nan 8.360 nan 0.000 0.459 240 L N 0.238 121.375 121.223 -0.143 0.000 2.027 240 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 240 L C 2.518 179.410 176.870 0.037 0.000 1.074 240 L CA 0.851 55.648 54.840 -0.072 0.000 0.745 240 L CB -0.417 41.587 42.059 -0.092 0.000 0.898 240 L HN 0.146 nan 8.230 nan 0.000 0.433 241 M N -0.317 119.373 119.600 0.150 0.000 2.213 241 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 241 M C 2.163 178.579 176.300 0.194 0.000 1.062 241 M CA 1.500 56.963 55.300 0.271 0.000 1.105 241 M CB -1.007 31.919 32.600 0.544 0.000 1.385 241 M HN 0.180 nan 8.290 nan 0.000 0.417 242 K N 0.277 120.755 120.400 0.130 0.000 2.009 242 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 242 K C 2.055 178.599 176.600 -0.093 0.000 1.049 242 K CA 1.636 57.841 56.287 -0.136 0.000 0.929 242 K CB -0.030 32.398 32.500 -0.120 0.000 0.714 242 K HN 0.416 nan 8.250 nan 0.000 0.440 243 Q N 0.023 119.806 119.800 -0.028 0.000 2.084 243 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 243 Q C 2.150 178.157 176.000 0.012 0.000 0.978 243 Q CA 1.766 57.573 55.803 0.007 0.000 0.844 243 Q CB -0.086 28.662 28.738 0.017 0.000 0.898 243 Q HN 0.385 nan 8.270 nan 0.000 0.426 244 M N -0.177 119.421 119.600 -0.003 0.000 2.067 244 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 244 M C 1.814 178.070 176.300 -0.075 0.000 1.069 244 M CA 1.351 56.639 55.300 -0.020 0.000 1.117 244 M CB 0.089 32.690 32.600 0.002 0.000 1.334 244 M HN 0.228 nan 8.290 nan 0.000 0.407 245 M N 0.176 119.732 119.600 -0.073 0.000 2.229 245 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 245 M C 1.703 177.887 176.300 -0.194 0.000 1.063 245 M CA 1.330 56.554 55.300 -0.127 0.000 1.114 245 M CB -1.978 30.564 32.600 -0.097 0.000 1.387 245 M HN 0.314 nan 8.290 nan 0.000 0.420 246 N N 1.078 119.684 118.700 -0.156 0.000 2.043 246 N HA -0.097 4.643 4.740 -0.000 0.000 0.193 246 N C 1.774 177.126 175.510 -0.264 0.000 1.037 246 N CA 1.940 54.917 53.050 -0.121 0.000 0.851 246 N CB -0.369 38.129 38.487 0.018 0.000 1.027 246 N HN 0.368 nan 8.380 nan 0.000 0.422 247 A N 0.802 123.422 122.820 -0.333 0.000 1.908 247 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 247 A C 2.287 179.531 177.584 -0.567 0.000 1.181 247 A CA 1.179 52.880 52.037 -0.560 0.000 0.627 247 A CB -0.727 18.190 19.000 -0.137 0.000 0.818 247 A HN 0.179 nan 8.150 nan 0.000 0.445 248 L N -0.482 120.321 121.223 -0.700 0.000 2.046 248 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 248 L C 3.021 179.213 176.870 -1.130 0.000 1.077 248 L CA 1.875 55.891 54.840 -1.372 0.000 0.747 248 L CB -0.857 40.694 42.059 -0.847 0.000 0.896 248 L HN 0.391 nan 8.230 nan 0.000 0.432 249 A N -1.414 121.077 122.820 -0.548 0.000 1.908 249 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 249 A C 2.314 179.737 177.584 -0.269 0.000 1.181 249 A CA 1.997 53.846 52.037 -0.313 0.000 0.627 249 A CB -1.060 17.836 19.000 -0.174 0.000 0.818 249 A HN 0.511 nan 8.150 nan 0.000 0.445 250 Y N 0.741 120.813 120.300 -0.380 0.000 2.089 250 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 250 Y C 2.008 177.821 175.900 -0.146 0.000 1.139 250 Y CA 2.381 60.340 58.100 -0.237 0.000 1.123 250 Y CB -0.739 37.565 38.460 -0.261 0.000 0.980 250 Y HN 0.432 nan 8.280 nan 0.000 0.493 251 F N -1.257 118.587 119.950 -0.176 0.000 2.407 251 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 251 F C 1.883 177.646 175.800 -0.061 0.000 1.097 251 F CA 1.391 59.289 58.000 -0.169 0.000 1.422 251 F CB -1.532 37.536 39.000 0.113 0.000 1.067 251 F HN 0.161 nan 8.300 nan 0.000 0.539 252 H N 0.072 119.008 119.070 -0.222 0.000 2.428 252 H HA -0.089 4.467 4.556 -0.000 0.000 0.296 252 H C 2.427 177.541 175.328 -0.357 0.000 1.062 252 H CA 1.010 56.935 56.048 -0.203 0.000 1.350 252 H CB 0.054 29.632 29.762 -0.308 0.000 1.403 252 H HN 0.459 nan 8.280 nan 0.000 0.533 253 S N 0.528 116.070 115.700 -0.264 0.000 2.481 253 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 253 S C 1.595 175.940 174.600 -0.424 0.000 0.996 253 S CA 0.580 58.561 58.200 -0.365 0.000 0.942 253 S CB 0.174 63.213 63.200 -0.268 0.000 0.768 253 S HN 0.304 nan 8.310 nan 0.000 0.520 254 Q N 0.764 120.365 119.800 -0.332 0.000 2.280 254 Q HA 0.166 4.506 4.340 -0.000 0.000 0.202 254 Q C -0.392 175.621 176.000 0.022 0.000 0.903 254 Q CA 0.086 55.784 55.803 -0.175 0.000 0.948 254 Q CB -0.566 28.036 28.738 -0.226 0.000 1.058 254 Q HN 0.768 nan 8.270 nan 0.000 0.493 255 H N -1.779 117.285 119.070 -0.011 0.000 2.903 255 H HA -0.114 4.442 4.556 -0.000 0.000 0.285 255 H C -0.579 174.806 175.328 0.094 0.000 1.231 255 H CA 0.467 56.529 56.048 0.023 0.000 1.135 255 H CB -2.201 27.555 29.762 -0.010 0.000 1.328 255 H HN -0.010 nan 8.280 nan 0.000 0.388 256 V N 1.438 121.512 119.914 0.268 0.000 2.435 256 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 256 V C 0.654 177.080 176.094 0.554 0.000 1.030 256 V CA -0.742 61.753 62.300 0.324 0.000 0.881 256 V CB 2.419 34.379 31.823 0.228 0.000 0.983 256 V HN 0.105 nan 8.190 nan 0.000 0.445 257 V N 4.028 124.176 119.914 0.389 0.000 2.384 257 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 257 V C 1.014 177.310 176.094 0.336 0.000 1.020 257 V CA -0.429 62.130 62.300 0.432 0.000 0.850 257 V CB 1.081 33.051 31.823 0.245 0.000 0.987 257 V HN 0.973 nan 8.190 nan 0.000 0.436 258 H N 4.794 124.026 119.070 0.270 0.000 2.299 258 H HA -0.071 4.485 4.556 -0.000 0.000 0.302 258 H C 1.365 176.682 175.328 -0.017 0.000 1.078 258 H CA 2.180 58.164 56.048 -0.107 0.000 1.323 258 H CB 0.369 29.870 29.762 -0.434 0.000 1.381 258 H HN 0.805 nan 8.280 nan 0.000 0.498 259 K N -0.983 119.570 120.400 0.254 0.000 3.587 259 K HA -0.197 4.123 4.320 -0.000 0.000 0.294 259 K C -0.119 176.590 176.600 0.182 0.000 1.279 259 K CA 1.276 57.660 56.287 0.162 0.000 1.004 259 K CB -1.180 31.367 32.500 0.077 0.000 1.276 259 K HN 0.311 nan 8.250 nan 0.000 0.459 260 D N 0.643 121.260 120.400 0.363 0.000 2.940 260 D HA 0.238 4.878 4.640 -0.000 0.000 0.366 260 D C -0.743 175.655 176.300 0.164 0.000 1.446 260 D CA -0.235 53.910 54.000 0.242 0.000 0.780 260 D CB 0.382 41.283 40.800 0.168 0.000 1.206 260 D HN 0.112 nan 8.370 nan 0.000 0.454 261 L N 1.841 123.054 121.223 -0.017 0.000 2.410 261 L HA 0.287 4.627 4.340 -0.000 0.000 0.273 261 L C 0.504 177.194 176.870 -0.299 0.000 1.144 261 L CA 0.450 55.117 54.840 -0.288 0.000 0.863 261 L CB 0.351 42.265 42.059 -0.241 0.000 1.140 261 L HN 0.096 nan 8.230 nan 0.000 0.463 262 K N 2.145 122.304 120.400 -0.402 0.000 2.642 262 K HA 0.361 4.680 4.320 -0.000 0.000 0.290 262 K C -2.827 173.563 176.600 -0.350 0.000 1.006 262 K CA -1.493 54.375 56.287 -0.700 0.000 0.869 262 K CB 1.174 33.090 32.500 -0.973 0.000 1.499 262 K HN -0.097 nan 8.250 nan 0.000 0.403 263 P HA -0.217 nan 4.420 nan 0.000 0.219 263 P C 0.579 177.831 177.300 -0.081 0.000 1.146 263 P CA 1.239 64.284 63.100 -0.091 0.000 0.808 263 P CB 0.119 31.832 31.700 0.021 0.000 0.779 264 E N -1.250 118.909 120.200 -0.068 0.000 2.358 264 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 264 E C 0.615 177.188 176.600 -0.046 0.000 1.010 264 E CA 0.798 57.179 56.400 -0.031 0.000 0.856 264 E CB -0.938 28.767 29.700 0.007 0.000 0.795 264 E HN 0.260 nan 8.360 nan 0.000 0.504 265 N N 0.641 119.291 118.700 -0.083 0.000 2.295 265 N HA 0.271 5.011 4.740 -0.000 0.000 0.221 265 N C -0.553 174.894 175.510 -0.104 0.000 1.129 265 N CA 0.083 53.096 53.050 -0.063 0.000 0.836 265 N CB 0.619 39.082 38.487 -0.039 0.000 1.040 265 N HN 0.206 nan 8.380 nan 0.000 0.494 266 I N 1.036 121.529 120.570 -0.129 0.000 2.478 266 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 266 I C -0.654 175.337 176.117 -0.210 0.000 1.042 266 I CA -0.531 60.666 61.300 -0.172 0.000 1.067 266 I CB 2.046 39.917 38.000 -0.215 0.000 1.233 266 I HN -0.319 nan 8.210 nan 0.000 0.431 267 L N 5.048 126.162 121.223 -0.182 0.000 2.330 267 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 267 L C -0.866 175.863 176.870 -0.236 0.000 1.013 267 L CA -0.780 53.968 54.840 -0.154 0.000 0.816 267 L CB 1.673 43.715 42.059 -0.028 0.000 1.287 267 L HN 0.328 nan 8.230 nan 0.000 0.435 268 F N 0.446 120.413 119.950 0.028 0.000 2.385 268 F HA 0.174 4.701 4.527 -0.000 0.000 0.336 268 F C 1.133 176.948 175.800 0.025 0.000 1.100 268 F CA -0.173 57.844 58.000 0.029 0.000 1.116 268 F CB 1.090 40.105 39.000 0.026 0.000 1.166 268 F HN 0.473 nan 8.300 nan 0.000 0.511 269 Q N 1.592 121.530 119.800 0.231 0.000 2.119 269 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 269 Q C -0.407 175.660 176.000 0.112 0.000 0.972 269 Q CA 1.909 57.793 55.803 0.136 0.000 0.847 269 Q CB -0.112 28.692 28.738 0.109 0.000 0.903 269 Q HN 0.821 nan 8.270 nan 0.000 0.433 270 D N -4.236 116.229 120.400 0.108 0.000 2.812 270 D HA 0.181 4.821 4.640 -0.000 0.000 0.318 270 D C -0.120 176.170 176.300 -0.017 0.000 1.234 270 D CA 0.017 54.041 54.000 0.040 0.000 0.989 270 D CB 0.148 40.954 40.800 0.010 0.000 1.442 270 D HN -0.056 nan 8.370 nan 0.000 0.537 271 T N -3.736 110.778 114.554 -0.067 0.000 3.122 271 T HA 0.401 4.751 4.350 -0.000 0.000 0.250 271 T C 1.114 175.689 174.700 -0.208 0.000 1.067 271 T CA 0.043 62.066 62.100 -0.130 0.000 0.966 271 T CB -1.028 67.790 68.868 -0.083 0.000 1.002 271 T HN 0.715 nan 8.240 nan 0.000 0.542 272 S N 2.917 118.469 115.700 -0.246 0.000 2.560 272 S HA 0.366 4.836 4.470 -0.000 0.000 0.284 272 S C -0.658 173.671 174.600 -0.452 0.000 1.327 272 S CA -1.301 56.658 58.200 -0.402 0.000 1.055 272 S CB 0.000 62.829 63.200 -0.618 0.000 0.868 272 S HN 0.053 nan 8.310 nan 0.000 0.506 273 P HA -0.147 nan 4.420 nan 0.000 0.217 273 P C 0.379 177.590 177.300 -0.148 0.000 1.151 273 P CA 1.832 64.777 63.100 -0.257 0.000 0.849 273 P CB -0.147 31.482 31.700 -0.117 0.000 0.787 274 H N -3.703 115.366 119.070 -0.002 0.000 2.507 274 H HA 0.446 5.002 4.556 -0.000 0.000 0.294 274 H C 0.369 175.736 175.328 0.066 0.000 1.064 274 H CA -0.750 55.339 56.048 0.068 0.000 1.138 274 H CB -0.765 29.026 29.762 0.048 0.000 1.515 274 H HN -0.142 nan 8.280 nan 0.000 0.547 275 S N 2.928 118.603 115.700 -0.043 0.000 2.549 275 S HA 0.113 4.583 4.470 -0.000 0.000 0.286 275 S C -2.002 172.762 174.600 0.274 0.000 1.314 275 S CA -1.224 57.026 58.200 0.084 0.000 1.062 275 S CB 0.450 63.660 63.200 0.015 0.000 0.865 275 S HN 0.402 nan 8.310 nan 0.000 0.498 276 P HA 0.284 nan 4.420 nan 0.000 0.274 276 P C -0.260 177.171 177.300 0.219 0.000 1.246 276 P CA -0.508 62.707 63.100 0.191 0.000 0.795 276 P CB 0.270 32.034 31.700 0.106 0.000 1.006 277 I N -2.335 118.293 120.570 0.095 0.000 2.783 277 I HA 0.647 4.817 4.170 -0.000 0.000 0.312 277 I C -0.154 175.958 176.117 -0.009 0.000 0.988 277 I CA -1.119 60.150 61.300 -0.051 0.000 1.182 277 I CB 1.267 39.160 38.000 -0.179 0.000 1.368 277 I HN 0.037 nan 8.210 nan 0.000 0.511 278 K N 4.186 124.562 120.400 -0.039 0.000 2.545 278 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 278 K C -1.133 175.470 176.600 0.005 0.000 0.948 278 K CA -0.292 56.005 56.287 0.018 0.000 0.827 278 K CB 1.776 34.296 32.500 0.032 0.000 1.128 278 K HN 0.561 nan 8.250 nan 0.000 0.429 279 I N 6.040 126.644 120.570 0.055 0.000 2.556 279 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 279 I C 0.494 176.696 176.117 0.141 0.000 1.114 279 I CA -0.081 61.240 61.300 0.035 0.000 1.418 279 I CB 0.176 38.191 38.000 0.025 0.000 1.394 279 I HN 0.563 nan 8.210 nan 0.000 0.552 280 I N 1.291 121.923 120.570 0.104 0.000 3.445 280 I HA 0.570 4.740 4.170 -0.000 0.000 0.303 280 I C -0.553 175.698 176.117 0.223 0.000 1.129 280 I CA -0.863 60.543 61.300 0.177 0.000 0.989 280 I CB 1.474 39.530 38.000 0.094 0.000 1.314 280 I HN 0.377 nan 8.210 nan 0.000 0.488 281 D N 1.219 121.730 120.400 0.185 0.000 2.697 281 D HA -0.216 4.424 4.640 -0.000 0.000 0.235 281 D C -0.604 175.684 176.300 -0.020 0.000 1.167 281 D CA 0.965 55.043 54.000 0.130 0.000 0.656 281 D CB -1.224 39.650 40.800 0.122 0.000 1.025 281 D HN 0.417 nan 8.370 nan 0.000 0.419 282 F N 0.655 120.423 119.950 -0.304 0.000 2.629 282 F HA 0.171 4.698 4.527 -0.000 0.000 0.377 282 F C 2.080 177.589 175.800 -0.485 0.000 1.101 282 F CA 0.760 58.290 58.000 -0.782 0.000 1.301 282 F CB 0.605 39.307 39.000 -0.497 0.000 1.062 282 F HN 0.075 nan 8.300 nan 0.000 0.583 283 G N 4.553 113.124 108.800 -0.382 0.000 2.398 283 G HA2 0.333 4.293 3.960 -0.000 0.000 0.246 283 G HA3 0.333 4.293 3.960 -0.000 0.000 0.246 283 G C 0.062 174.894 174.900 -0.113 0.000 1.289 283 G CA -0.541 44.508 45.100 -0.085 0.000 0.869 283 G HN 0.786 nan 8.290 nan 0.000 0.543 284 L N 2.235 123.304 121.223 -0.256 0.000 3.267 284 L HA 0.209 4.549 4.340 -0.000 0.000 0.289 284 L C 2.254 179.027 176.870 -0.161 0.000 1.260 284 L CA -0.071 54.524 54.840 -0.408 0.000 1.034 284 L CB 0.467 42.069 42.059 -0.762 0.000 1.413 284 L HN 0.637 nan 8.230 nan 0.000 0.594 285 A N 0.864 123.790 122.820 0.176 0.000 1.978 285 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 285 A C 2.259 179.921 177.584 0.130 0.000 1.170 285 A CA 2.279 54.499 52.037 0.304 0.000 0.636 285 A CB -0.305 18.830 19.000 0.225 0.000 0.810 285 A HN 0.513 nan 8.150 nan 0.000 0.448 286 E N -0.460 119.755 120.200 0.025 0.000 2.481 286 E HA 0.316 4.666 4.350 -0.000 0.000 0.195 286 E C 1.623 178.156 176.600 -0.112 0.000 1.047 286 E CA 0.901 57.283 56.400 -0.030 0.000 0.867 286 E CB -0.572 29.105 29.700 -0.038 0.000 0.858 286 E HN 0.687 nan 8.360 nan 0.000 0.513 287 L N -2.305 118.804 121.223 -0.189 0.000 2.467 287 L HA 0.408 4.748 4.340 -0.000 0.000 0.213 287 L C -0.021 176.415 176.870 -0.723 0.000 1.053 287 L CA 0.094 54.634 54.840 -0.500 0.000 0.847 287 L CB 0.529 42.201 42.059 -0.646 0.000 1.075 287 L HN 0.226 nan 8.230 nan 0.000 0.479 288 F N 0.333 120.290 119.950 0.011 0.000 2.556 288 F HA 0.547 5.074 4.527 -0.000 0.000 0.314 288 F C 0.633 176.568 175.800 0.225 0.000 1.106 288 F CA -0.993 57.078 58.000 0.118 0.000 0.911 288 F CB 1.035 40.134 39.000 0.165 0.000 1.190 288 F HN -0.266 nan 8.300 nan 0.000 0.448 298 A N 0.343 123.191 122.820 0.046 0.000 1.972 298 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 298 A C 2.206 179.843 177.584 0.089 0.000 1.169 298 A CA 2.447 54.521 52.037 0.061 0.000 0.635 298 A CB -1.086 17.940 19.000 0.044 0.000 0.810 298 A HN 1.426 nan 8.150 nan 0.000 0.446 299 G N -1.260 107.606 108.800 0.110 0.000 2.394 299 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.215 299 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.215 299 G C 1.535 176.612 174.900 0.295 0.000 1.165 299 G CA 1.456 46.669 45.100 0.188 0.000 0.784 299 G HN 0.403 nan 8.290 nan 0.000 0.535 300 T N 1.854 116.530 114.554 0.204 0.000 2.759 300 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 300 T C 2.789 177.611 174.700 0.203 0.000 1.042 300 T CA 1.431 63.657 62.100 0.209 0.000 1.140 300 T CB -0.357 68.566 68.868 0.091 0.000 0.864 300 T HN 0.368 nan 8.240 nan 0.000 0.455 301 A N 1.440 124.347 122.820 0.145 0.000 1.948 301 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 301 A C 2.201 179.900 177.584 0.192 0.000 1.177 301 A CA 1.369 53.503 52.037 0.162 0.000 0.636 301 A CB -0.906 18.198 19.000 0.174 0.000 0.815 301 A HN 0.531 nan 8.150 nan 0.000 0.449 302 L N -2.551 118.741 121.223 0.115 0.000 2.362 302 L HA -0.136 4.204 4.340 -0.000 0.000 0.219 302 L C 1.576 178.348 176.870 -0.164 0.000 1.134 302 L CA 0.893 55.689 54.840 -0.073 0.000 0.807 302 L CB -0.312 41.574 42.059 -0.289 0.000 0.927 302 L HN 0.537 nan 8.230 nan 0.000 0.447 303 Y N -2.038 118.380 120.300 0.197 0.000 2.481 303 Y HA 0.252 4.802 4.550 -0.000 0.000 0.247 303 Y C 0.877 176.967 175.900 0.317 0.000 1.151 303 Y CA -0.519 57.734 58.100 0.254 0.000 1.238 303 Y CB 0.319 38.878 38.460 0.166 0.000 1.179 303 Y HN 0.004 nan 8.280 nan 0.000 0.524 304 M N 1.610 121.367 119.600 0.262 0.000 2.146 304 M HA 0.543 5.023 4.480 -0.000 0.000 0.352 304 M C 0.245 176.374 176.300 -0.285 0.000 1.343 304 M CA -0.511 54.747 55.300 -0.069 0.000 1.115 304 M CB 0.487 32.822 32.600 -0.441 0.000 1.657 304 M HN 0.213 nan 8.290 nan 0.000 0.471 305 A N 7.114 129.592 122.820 -0.570 0.000 2.483 305 A HA 0.271 4.591 4.320 -0.000 0.000 0.238 305 A C -1.999 175.124 177.584 -0.769 0.000 1.070 305 A CA -1.116 50.178 52.037 -1.239 0.000 0.770 305 A CB -0.536 18.048 19.000 -0.694 0.000 1.008 305 A HN 0.759 nan 8.150 nan 0.000 0.497 306 P HA -0.235 nan 4.420 nan 0.000 0.215 306 P C 1.398 178.576 177.300 -0.203 0.000 1.157 306 P CA 1.806 64.653 63.100 -0.422 0.000 0.874 306 P CB 0.052 31.412 31.700 -0.566 0.000 0.790 307 E N 0.139 120.174 120.200 -0.275 0.000 2.150 307 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 307 E C 2.025 178.538 176.600 -0.145 0.000 0.985 307 E CA 1.258 57.553 56.400 -0.176 0.000 0.814 307 E CB -1.533 28.065 29.700 -0.170 0.000 0.752 307 E HN 0.237 nan 8.360 nan 0.000 0.466 308 V N -0.131 119.653 119.914 -0.216 0.000 2.809 308 V HA -0.146 3.974 4.120 -0.000 0.000 0.256 308 V C 1.907 177.857 176.094 -0.239 0.000 1.080 308 V CA 0.990 63.152 62.300 -0.230 0.000 1.102 308 V CB -0.878 30.787 31.823 -0.263 0.000 0.705 308 V HN 0.046 nan 8.190 nan 0.000 0.475 309 F N 0.974 120.829 119.950 -0.160 0.000 2.216 309 F HA 0.004 4.531 4.527 -0.000 0.000 0.300 309 F C 2.133 177.870 175.800 -0.105 0.000 1.085 309 F CA 1.775 59.696 58.000 -0.130 0.000 1.326 309 F CB -0.294 38.607 39.000 -0.166 0.000 1.027 309 F HN 0.179 nan 8.300 nan 0.000 0.497 310 K N -0.191 120.243 120.400 0.057 0.000 2.410 310 K HA 0.185 4.505 4.320 -0.000 0.000 0.200 310 K C 0.265 176.852 176.600 -0.021 0.000 1.023 310 K CA 0.046 56.337 56.287 0.007 0.000 1.149 310 K CB -0.036 32.452 32.500 -0.020 0.000 0.859 310 K HN 0.046 nan 8.250 nan 0.000 0.514 311 R N -0.530 119.948 120.500 -0.037 0.000 3.963 311 R HA -0.195 4.145 4.340 -0.000 0.000 0.394 311 R C -0.681 175.589 176.300 -0.049 0.000 1.131 311 R CA 1.038 57.112 56.100 -0.044 0.000 1.059 311 R CB -2.092 28.194 30.300 -0.025 0.000 1.614 311 R HN 0.242 nan 8.270 nan 0.000 0.546 312 D N 1.116 121.478 120.400 -0.062 0.000 2.453 312 D HA 0.239 4.879 4.640 -0.000 0.000 0.223 312 D C -0.707 175.543 176.300 -0.083 0.000 1.183 312 D CA -0.184 53.776 54.000 -0.066 0.000 0.933 312 D CB 1.111 41.868 40.800 -0.071 0.000 1.038 312 D HN 0.062 nan 8.370 nan 0.000 0.513 313 V N 4.922 124.799 119.914 -0.061 0.000 2.293 313 V HA 0.605 4.725 4.120 -0.000 0.000 0.275 313 V C -0.108 175.965 176.094 -0.035 0.000 1.021 313 V CA 0.102 62.369 62.300 -0.055 0.000 0.815 313 V CB 0.659 32.460 31.823 -0.037 0.000 1.025 313 V HN 0.679 nan 8.190 nan 0.000 0.448 314 T N 2.831 117.341 114.554 -0.073 0.000 2.807 314 T HA 0.485 4.835 4.350 -0.000 0.000 0.277 314 T C 0.872 175.512 174.700 -0.101 0.000 1.006 314 T CA 0.019 62.070 62.100 -0.081 0.000 1.006 314 T CB 1.257 70.000 68.868 -0.209 0.000 1.274 314 T HN 0.707 nan 8.240 nan 0.000 0.569 315 F N 0.259 120.123 119.950 -0.143 0.000 2.451 315 F HA 0.264 4.791 4.527 -0.000 0.000 0.299 315 F C 1.919 177.605 175.800 -0.190 0.000 1.101 315 F CA 0.284 58.063 58.000 -0.367 0.000 1.436 315 F CB -0.747 37.779 39.000 -0.791 0.000 1.074 315 F HN 0.235 nan 8.300 nan 0.000 0.553 316 K N 1.289 121.262 120.400 -0.712 0.000 2.283 316 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 316 K C 2.358 178.925 176.600 -0.054 0.000 1.048 316 K CA 1.252 57.307 56.287 -0.386 0.000 0.948 316 K CB -1.143 31.080 32.500 -0.461 0.000 0.742 316 K HN 0.669 nan 8.250 nan 0.000 0.458 317 C N 0.824 120.096 119.300 -0.045 0.000 2.432 317 C HA -0.024 4.436 4.460 -0.000 0.000 0.280 317 C C 1.860 176.965 174.990 0.192 0.000 1.353 317 C CA 0.401 59.449 59.018 0.050 0.000 1.766 317 C CB -0.493 27.236 27.740 -0.018 0.000 1.924 317 C HN 0.274 nan 8.230 nan 0.000 0.509 318 D N 1.564 122.107 120.400 0.237 0.000 2.183 318 D HA -0.017 4.623 4.640 -0.000 0.000 0.203 318 D C 2.273 178.738 176.300 0.275 0.000 0.969 318 D CA 1.056 55.243 54.000 0.313 0.000 0.842 318 D CB -0.200 40.910 40.800 0.517 0.000 0.957 318 D HN 0.461 nan 8.370 nan 0.000 0.484 319 I N 0.296 121.031 120.570 0.275 0.000 2.252 319 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 319 I C 2.416 178.673 176.117 0.233 0.000 1.102 319 I CA 0.705 62.144 61.300 0.230 0.000 1.385 319 I CB -1.161 36.966 38.000 0.210 0.000 1.064 319 I HN 0.260 nan 8.210 nan 0.000 0.414 320 W N 2.538 123.891 121.300 0.087 0.000 2.354 320 W HA -0.215 4.445 4.660 -0.000 0.000 0.315 320 W C 2.566 179.163 176.519 0.130 0.000 1.206 320 W CA 1.942 59.343 57.345 0.093 0.000 1.290 320 W CB -0.474 29.023 29.460 0.062 0.000 1.152 320 W HN 0.093 nan 8.180 nan 0.000 0.489 321 S N 1.135 117.099 115.700 0.441 0.000 2.370 321 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 321 S C 2.113 176.838 174.600 0.210 0.000 1.033 321 S CA 1.873 60.289 58.200 0.359 0.000 1.011 321 S CB -0.876 62.501 63.200 0.295 0.000 0.852 321 S HN 0.382 nan 8.310 nan 0.000 0.457 322 A N 1.406 124.313 122.820 0.145 0.000 1.969 322 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 322 A C 2.310 179.939 177.584 0.075 0.000 1.169 322 A CA 1.624 53.718 52.037 0.095 0.000 0.635 322 A CB -1.293 17.759 19.000 0.086 0.000 0.810 322 A HN 0.520 nan 8.150 nan 0.000 0.445 323 G N -0.450 108.363 108.800 0.023 0.000 2.402 323 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 323 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 323 G C 1.489 176.349 174.900 -0.067 0.000 1.162 323 G CA 1.224 46.284 45.100 -0.067 0.000 0.777 323 G HN 0.313 nan 8.290 nan 0.000 0.539 324 V N 0.607 120.467 119.914 -0.091 0.000 2.343 324 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 324 V C 3.015 179.246 176.094 0.228 0.000 1.051 324 V CA 1.441 63.731 62.300 -0.016 0.000 1.036 324 V CB -0.431 31.404 31.823 0.018 0.000 0.654 324 V HN 0.241 nan 8.190 nan 0.000 0.451 325 V N -0.519 119.579 119.914 0.306 0.000 2.343 325 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 325 V C 2.322 178.559 176.094 0.238 0.000 1.051 325 V CA 2.576 65.075 62.300 0.332 0.000 1.036 325 V CB -0.557 31.374 31.823 0.180 0.000 0.654 325 V HN 0.536 nan 8.190 nan 0.000 0.451 326 M N -1.083 118.602 119.600 0.142 0.000 2.080 326 M HA -0.266 4.214 4.480 -0.000 0.000 0.260 326 M C 2.242 178.582 176.300 0.067 0.000 1.068 326 M CA 2.287 57.627 55.300 0.068 0.000 1.109 326 M CB -0.406 32.176 32.600 -0.030 0.000 1.342 326 M HN 0.428 nan 8.290 nan 0.000 0.405 327 Y N 0.051 120.330 120.300 -0.034 0.000 2.114 327 Y HA -0.350 4.200 4.550 -0.000 0.000 0.282 327 Y C 2.082 178.031 175.900 0.080 0.000 1.165 327 Y CA 2.315 60.387 58.100 -0.046 0.000 1.148 327 Y CB -0.403 37.971 38.460 -0.144 0.000 0.972 327 Y HN 0.329 nan 8.280 nan 0.000 0.504 328 F N 0.094 120.145 119.950 0.168 0.000 2.186 328 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 328 F C 1.873 177.717 175.800 0.073 0.000 1.090 328 F CA 1.345 59.423 58.000 0.129 0.000 1.307 328 F CB -0.876 38.224 39.000 0.166 0.000 1.019 328 F HN 0.059 nan 8.300 nan 0.000 0.489 329 L N -0.737 120.565 121.223 0.131 0.000 2.093 329 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 329 L C 2.338 179.227 176.870 0.032 0.000 1.085 329 L CA 0.996 55.851 54.840 0.024 0.000 0.755 329 L CB -0.509 41.600 42.059 0.083 0.000 0.904 329 L HN 0.123 nan 8.230 nan 0.000 0.435 330 L N -1.310 119.916 121.223 0.004 0.000 2.307 330 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 330 L C 2.411 179.232 176.870 -0.082 0.000 1.099 330 L CA 1.273 56.087 54.840 -0.044 0.000 0.816 330 L CB -0.351 41.633 42.059 -0.125 0.000 0.952 330 L HN 0.369 nan 8.230 nan 0.000 0.455 331 T N -5.114 109.378 114.554 -0.104 0.000 2.990 331 T HA 0.226 4.576 4.350 -0.000 0.000 0.249 331 T C 1.516 176.236 174.700 0.034 0.000 1.039 331 T CA 0.541 62.577 62.100 -0.106 0.000 1.036 331 T CB 0.758 69.459 68.868 -0.280 0.000 0.994 331 T HN 0.322 nan 8.240 nan 0.000 0.489 332 G N 0.696 109.577 108.800 0.134 0.000 2.168 332 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 332 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 332 G C 0.138 175.271 174.900 0.388 0.000 0.977 332 G CA 0.041 45.275 45.100 0.222 0.000 0.659 332 G HN 0.798 nan 8.290 nan 0.000 0.533 333 C N 0.410 119.920 119.300 0.350 0.000 2.634 333 C HA 0.754 5.214 4.460 -0.000 0.000 0.313 333 C C 0.312 175.306 174.990 0.007 0.000 1.198 333 C CA -1.367 57.741 59.018 0.150 0.000 1.605 333 C CB 1.491 29.292 27.740 0.101 0.000 2.196 333 C HN 0.352 nan 8.230 nan 0.000 0.486 334 L N 4.436 125.430 121.223 -0.381 0.000 2.397 334 L HA 0.295 4.635 4.340 -0.000 0.000 0.271 334 L C -0.815 175.758 176.870 -0.495 0.000 1.148 334 L CA -1.623 52.907 54.840 -0.517 0.000 0.825 334 L CB 0.593 42.284 42.059 -0.613 0.000 1.117 334 L HN 0.504 nan 8.230 nan 0.000 0.456 335 P HA -0.101 nan 4.420 nan 0.000 0.217 335 P C -0.220 176.342 177.300 -1.230 0.000 1.151 335 P CA 1.264 63.468 63.100 -1.493 0.000 0.828 335 P CB 0.231 30.677 31.700 -2.090 0.000 0.788 336 F N 0.422 120.159 119.950 -0.354 0.000 2.499 336 F HA 0.393 4.920 4.527 -0.000 0.000 0.333 336 F C 0.553 176.239 175.800 -0.191 0.000 1.138 336 F CA -0.739 57.131 58.000 -0.217 0.000 0.945 336 F CB 1.727 40.652 39.000 -0.126 0.000 1.181 336 F HN -0.261 nan 8.300 nan 0.000 0.435 337 T N -0.177 114.375 114.554 -0.004 0.000 2.906 337 T HA 0.975 5.325 4.350 -0.000 0.000 0.295 337 T C -0.391 174.302 174.700 -0.011 0.000 1.061 337 T CA -0.975 61.102 62.100 -0.038 0.000 1.000 337 T CB 2.140 70.959 68.868 -0.081 0.000 1.103 337 T HN 0.935 nan 8.240 nan 0.000 0.486 338 G N -0.235 108.556 108.800 -0.016 0.000 2.623 338 G HA2 0.491 4.451 3.960 -0.000 0.000 0.290 338 G HA3 0.491 4.451 3.960 -0.000 0.000 0.290 338 G C 0.362 175.255 174.900 -0.012 0.000 1.437 338 G CA -0.111 44.981 45.100 -0.013 0.000 0.798 338 G HN 1.041 nan 8.290 nan 0.000 0.488 339 T N -2.570 111.977 114.554 -0.011 0.000 3.081 339 T HA 0.350 4.700 4.350 -0.000 0.000 0.255 339 T C 1.147 175.843 174.700 -0.006 0.000 1.113 339 T CA 1.131 63.226 62.100 -0.008 0.000 1.082 339 T CB -0.168 68.695 68.868 -0.008 0.000 0.939 339 T HN 1.471 nan 8.240 nan 0.000 0.506 340 S N -0.229 115.464 115.700 -0.010 0.000 2.627 340 S HA 0.591 5.061 4.470 -0.000 0.000 0.283 340 S C 0.520 175.112 174.600 -0.013 0.000 1.127 340 S CA -0.914 57.279 58.200 -0.010 0.000 0.863 340 S CB 1.695 64.886 63.200 -0.015 0.000 1.121 340 S HN 0.010 nan 8.310 nan 0.000 0.479 341 L N 1.360 122.580 121.223 -0.005 0.000 2.012 341 L HA 0.060 4.400 4.340 -0.000 0.000 0.210 341 L C 2.468 179.303 176.870 -0.059 0.000 1.073 341 L CA 2.599 57.440 54.840 0.001 0.000 0.748 341 L CB -1.085 40.992 42.059 0.029 0.000 0.891 341 L HN 1.012 nan 8.230 nan 0.000 0.431 342 E N -0.303 119.856 120.200 -0.068 0.000 2.077 342 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 342 E C 2.196 178.723 176.600 -0.122 0.000 0.989 342 E CA 1.609 57.943 56.400 -0.110 0.000 0.800 342 E CB -0.257 29.399 29.700 -0.072 0.000 0.746 342 E HN 0.614 nan 8.360 nan 0.000 0.452 343 E N -0.489 119.665 120.200 -0.077 0.000 2.085 343 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 343 E C 2.007 178.558 176.600 -0.080 0.000 0.994 343 E CA 1.532 57.894 56.400 -0.063 0.000 0.801 343 E CB 0.068 29.747 29.700 -0.035 0.000 0.743 343 E HN 0.201 nan 8.360 nan 0.000 0.453 344 V N 1.124 120.990 119.914 -0.081 0.000 2.295 344 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 344 V C 2.611 178.571 176.094 -0.224 0.000 1.049 344 V CA 2.234 64.486 62.300 -0.079 0.000 1.024 344 V CB -0.679 31.138 31.823 -0.010 0.000 0.648 344 V HN 0.381 nan 8.190 nan 0.000 0.447 345 Q N -0.546 119.016 119.800 -0.396 0.000 2.061 345 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 345 Q C 2.373 178.013 176.000 -0.600 0.000 0.984 345 Q CA 1.910 57.189 55.803 -0.874 0.000 0.846 345 Q CB -0.078 28.010 28.738 -1.083 0.000 0.902 345 Q HN 0.584 nan 8.270 nan 0.000 0.421 346 Q N 0.368 119.967 119.800 -0.336 0.000 2.167 346 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 346 Q C 1.869 177.796 176.000 -0.121 0.000 0.970 346 Q CA 1.163 56.870 55.803 -0.160 0.000 0.855 346 Q CB -0.077 28.644 28.738 -0.028 0.000 0.911 346 Q HN 0.397 nan 8.270 nan 0.000 0.438 347 K N 0.631 120.945 120.400 -0.144 0.000 2.026 347 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 347 K C 2.115 178.455 176.600 -0.434 0.000 1.048 347 K CA 1.166 57.394 56.287 -0.099 0.000 0.929 347 K CB -0.164 32.365 32.500 0.048 0.000 0.713 347 K HN 0.139 nan 8.250 nan 0.000 0.439 348 A N 0.941 123.325 122.820 -0.727 0.000 1.940 348 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 348 A C 2.175 179.366 177.584 -0.655 0.000 1.176 348 A CA 2.107 53.492 52.037 -1.086 0.000 0.631 348 A CB -0.875 17.783 19.000 -0.569 0.000 0.814 348 A HN 0.287 nan 8.150 nan 0.000 0.446 349 T N -2.063 112.139 114.554 -0.586 0.000 2.857 349 T HA -0.031 4.318 4.350 -0.000 0.000 0.266 349 T C 1.342 175.590 174.700 -0.753 0.000 1.048 349 T CA 1.749 63.407 62.100 -0.737 0.000 1.139 349 T CB -0.268 68.029 68.868 -0.953 0.000 0.874 349 T HN 0.629 nan 8.240 nan 0.000 0.455 350 Y N -0.171 120.057 120.300 -0.121 0.000 2.572 350 Y HA 0.424 4.974 4.550 -0.000 0.000 0.274 350 Y C 0.841 176.756 175.900 0.024 0.000 1.135 350 Y CA -0.869 57.207 58.100 -0.039 0.000 1.230 350 Y CB 0.390 38.821 38.460 -0.048 0.000 1.293 350 Y HN -0.087 nan 8.280 nan 0.000 0.501 351 K N 2.548 123.050 120.400 0.169 0.000 2.298 351 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 351 K C -0.220 176.546 176.600 0.278 0.000 1.032 351 K CA -0.027 56.382 56.287 0.203 0.000 0.958 351 K CB 0.562 33.187 32.500 0.209 0.000 0.978 351 K HN 0.128 nan 8.250 nan 0.000 0.472 352 E N 4.827 125.142 120.200 0.192 0.000 2.289 352 E HA 0.184 4.534 4.350 -0.000 0.000 0.278 352 E C -2.227 174.364 176.600 -0.015 0.000 1.032 352 E CA -2.068 54.434 56.400 0.171 0.000 0.854 352 E CB 1.059 30.874 29.700 0.192 0.000 1.046 352 E HN 0.438 nan 8.360 nan 0.000 0.409 353 P HA -0.068 nan 4.420 nan 0.000 0.267 353 P C -0.284 176.655 177.300 -0.601 0.000 1.201 353 P CA 0.063 62.699 63.100 -0.774 0.000 0.775 353 P CB 0.396 31.248 31.700 -1.413 0.000 0.854 354 N N 1.521 119.986 118.700 -0.390 0.000 3.027 354 N HA -0.018 4.722 4.740 -0.000 0.000 0.309 354 N C 0.525 175.980 175.510 -0.092 0.000 1.222 354 N CA 0.317 53.267 53.050 -0.167 0.000 1.187 354 N CB -0.874 37.552 38.487 -0.100 0.000 1.458 354 N HN 0.313 nan 8.380 nan 0.000 0.535 355 Y N 0.538 120.867 120.300 0.049 0.000 2.128 355 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 355 Y C 2.288 178.186 175.900 -0.003 0.000 1.154 355 Y CA 1.507 59.629 58.100 0.037 0.000 1.149 355 Y CB -0.634 37.839 38.460 0.020 0.000 0.976 355 Y HN 0.436 nan 8.280 nan 0.000 0.505 356 A N -0.423 122.493 122.820 0.160 0.000 1.908 356 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 356 A C 2.402 180.013 177.584 0.045 0.000 1.181 356 A CA 2.245 54.331 52.037 0.082 0.000 0.627 356 A CB -1.152 17.887 19.000 0.064 0.000 0.818 356 A HN 0.279 nan 8.150 nan 0.000 0.445 357 V N -0.704 119.230 119.914 0.033 0.000 2.379 357 V HA -0.129 3.991 4.120 -0.000 0.000 0.243 357 V C 2.250 178.347 176.094 0.004 0.000 1.035 357 V CA 2.015 64.322 62.300 0.013 0.000 1.035 357 V CB -0.557 31.268 31.823 0.004 0.000 0.673 357 V HN 0.626 nan 8.190 nan 0.000 0.457 358 E N -1.293 118.909 120.200 0.003 0.000 2.318 358 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 358 E C 1.396 177.947 176.600 -0.082 0.000 0.998 358 E CA 0.646 57.031 56.400 -0.025 0.000 0.859 358 E CB 0.117 29.823 29.700 0.010 0.000 0.812 358 E HN 0.494 nan 8.360 nan 0.000 0.492 359 C N 0.959 120.229 119.300 -0.051 0.000 2.563 359 C HA 0.302 4.762 4.460 -0.000 0.000 0.307 359 C C 1.826 176.794 174.990 -0.037 0.000 1.371 359 C CA -0.661 58.311 59.018 -0.076 0.000 1.772 359 C CB -1.030 26.693 27.740 -0.027 0.000 2.283 359 C HN 0.347 nan 8.230 nan 0.000 0.570 360 R N 2.288 122.774 120.500 -0.023 0.000 2.103 360 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 360 R C -0.577 175.715 176.300 -0.015 0.000 1.142 360 R CA 1.598 57.691 56.100 -0.012 0.000 0.960 360 R CB -1.103 29.194 30.300 -0.006 0.000 0.858 360 R HN 0.456 nan 8.270 nan 0.000 0.439 361 P HA 0.059 nan 4.420 nan 0.000 0.245 361 P C -0.181 177.113 177.300 -0.009 0.000 1.212 361 P CA 0.581 63.675 63.100 -0.011 0.000 0.774 361 P CB 0.188 31.882 31.700 -0.010 0.000 0.999 362 L N -0.126 121.081 121.223 -0.027 0.000 2.357 362 L HA 0.285 4.625 4.340 -0.000 0.000 0.273 362 L C 0.936 177.797 176.870 -0.014 0.000 1.080 362 L CA -0.872 53.950 54.840 -0.030 0.000 0.803 362 L CB 0.894 42.897 42.059 -0.093 0.000 1.174 362 L HN -0.062 nan 8.230 nan 0.000 0.443 363 T N -1.210 113.356 114.554 0.020 0.000 2.900 363 T HA 0.115 4.464 4.350 -0.000 0.000 0.307 363 T C -1.893 172.802 174.700 -0.008 0.000 1.065 363 T CA -1.285 60.837 62.100 0.036 0.000 1.105 363 T CB 0.888 69.822 68.868 0.110 0.000 0.979 363 T HN 0.376 nan 8.240 nan 0.000 0.544 364 P HA -0.133 nan 4.420 nan 0.000 0.219 364 P C 1.854 179.141 177.300 -0.022 0.000 1.146 364 P CA 0.876 63.960 63.100 -0.027 0.000 0.808 364 P CB 0.022 31.717 31.700 -0.008 0.000 0.779 365 Q N -0.720 119.108 119.800 0.047 0.000 2.230 365 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 365 Q C 2.005 177.979 176.000 -0.044 0.000 0.963 365 Q CA 1.587 57.467 55.803 0.128 0.000 0.866 365 Q CB -1.331 27.556 28.738 0.250 0.000 0.931 365 Q HN 0.153 nan 8.270 nan 0.000 0.452 366 A N 1.570 124.239 122.820 -0.253 0.000 1.877 366 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 366 A C 2.467 179.711 177.584 -0.566 0.000 1.186 366 A CA 1.623 53.169 52.037 -0.818 0.000 0.620 366 A CB -0.781 17.818 19.000 -0.668 0.000 0.822 366 A HN 0.182 nan 8.150 nan 0.000 0.443 367 V N 0.522 120.235 119.914 -0.335 0.000 2.343 367 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 367 V C 2.291 178.193 176.094 -0.319 0.000 1.051 367 V CA 2.487 64.600 62.300 -0.311 0.000 1.036 367 V CB -0.905 30.753 31.823 -0.275 0.000 0.654 367 V HN 0.746 nan 8.190 nan 0.000 0.451 368 D N -0.177 120.095 120.400 -0.213 0.000 2.104 368 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 368 D C 1.957 178.173 176.300 -0.141 0.000 0.994 368 D CA 1.452 55.391 54.000 -0.102 0.000 0.830 368 D CB -0.116 40.731 40.800 0.078 0.000 0.959 368 D HN 0.296 nan 8.370 nan 0.000 0.452 369 L N 0.091 121.076 121.223 -0.397 0.000 2.093 369 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 369 L C 2.007 178.683 176.870 -0.323 0.000 1.085 369 L CA 1.343 55.831 54.840 -0.588 0.000 0.755 369 L CB -0.511 40.948 42.059 -1.001 0.000 0.904 369 L HN 0.211 nan 8.230 nan 0.000 0.435 370 L N -0.642 120.396 121.223 -0.308 0.000 2.017 370 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 370 L C 2.586 179.427 176.870 -0.049 0.000 1.073 370 L CA 1.592 56.350 54.840 -0.136 0.000 0.745 370 L CB -0.581 41.477 42.059 -0.002 0.000 0.894 370 L HN 0.230 nan 8.230 nan 0.000 0.432 371 K N -0.483 119.859 120.400 -0.097 0.000 2.097 371 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 371 K C 2.181 178.784 176.600 0.005 0.000 1.049 371 K CA 1.297 57.557 56.287 -0.044 0.000 0.933 371 K CB -0.110 32.294 32.500 -0.160 0.000 0.717 371 K HN 0.404 nan 8.250 nan 0.000 0.442 372 Q N 0.056 119.850 119.800 -0.011 0.000 2.079 372 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 372 Q C 2.094 178.128 176.000 0.055 0.000 0.974 372 Q CA 1.313 57.142 55.803 0.043 0.000 0.840 372 Q CB 0.017 28.798 28.738 0.073 0.000 0.898 372 Q HN 0.363 nan 8.270 nan 0.000 0.430 373 M N 0.024 119.629 119.600 0.009 0.000 2.319 373 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 373 M C 1.197 177.487 176.300 -0.018 0.000 1.068 373 M CA 0.984 56.296 55.300 0.019 0.000 1.118 373 M CB 0.242 32.828 32.600 -0.022 0.000 1.395 373 M HN 0.102 nan 8.290 nan 0.000 0.435 374 L N 0.097 121.255 121.223 -0.109 0.000 2.783 374 L HA 0.157 4.497 4.340 -0.000 0.000 0.236 374 L C 0.044 176.991 176.870 0.128 0.000 1.225 374 L CA -0.405 54.242 54.840 -0.323 0.000 1.026 374 L CB -0.639 41.158 42.059 -0.436 0.000 1.314 374 L HN 0.021 nan 8.230 nan 0.000 0.489 375 T N 0.651 115.340 114.554 0.225 0.000 2.853 375 T HA 0.032 4.382 4.350 -0.000 0.000 0.298 375 T C 1.332 176.245 174.700 0.354 0.000 0.978 375 T CA -0.245 62.004 62.100 0.249 0.000 1.152 375 T CB 1.154 70.118 68.868 0.161 0.000 0.914 375 T HN 0.150 nan 8.240 nan 0.000 0.539 376 K N 2.209 122.769 120.400 0.267 0.000 2.002 376 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 376 K C 0.822 177.428 176.600 0.009 0.000 1.048 376 K CA 1.030 57.397 56.287 0.134 0.000 0.930 376 K CB -0.241 32.289 32.500 0.050 0.000 0.714 376 K HN 0.628 nan 8.250 nan 0.000 0.438 377 D N 1.786 122.204 120.400 0.029 0.000 2.325 377 D HA 0.036 4.676 4.640 -0.000 0.000 0.251 377 D C -1.638 174.665 176.300 0.005 0.000 1.196 377 D CA -2.177 51.820 54.000 -0.005 0.000 0.866 377 D CB 1.311 42.116 40.800 0.008 0.000 1.101 377 D HN -0.114 nan 8.370 nan 0.000 0.476 378 P HA -0.140 nan 4.420 nan 0.000 0.220 378 P C 0.760 178.025 177.300 -0.059 0.000 1.148 378 P CA 0.941 64.006 63.100 -0.059 0.000 0.803 378 P CB 0.397 32.023 31.700 -0.122 0.000 0.782 379 E N -0.131 120.046 120.200 -0.039 0.000 2.153 379 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 379 E C 2.115 178.722 176.600 0.012 0.000 0.988 379 E CA 0.904 57.292 56.400 -0.020 0.000 0.811 379 E CB -0.208 29.486 29.700 -0.009 0.000 0.746 379 E HN 0.231 nan 8.360 nan 0.000 0.466 380 R N 0.026 120.542 120.500 0.026 0.000 2.300 380 R HA 0.147 4.487 4.340 -0.000 0.000 0.199 380 R C 0.622 176.962 176.300 0.066 0.000 0.920 380 R CA -0.207 55.921 56.100 0.047 0.000 1.046 380 R CB 0.291 30.621 30.300 0.050 0.000 0.984 380 R HN -0.079 nan 8.270 nan 0.000 0.493 381 R N 2.380 122.918 120.500 0.063 0.000 2.491 381 R HA 0.099 4.439 4.340 -0.000 0.000 0.283 381 R C -2.232 174.124 176.300 0.094 0.000 1.072 381 R CA -1.472 54.681 56.100 0.089 0.000 1.048 381 R CB 0.533 30.888 30.300 0.092 0.000 0.983 381 R HN -0.097 nan 8.270 nan 0.000 0.450 382 P HA 0.052 nan 4.420 nan 0.000 0.276 382 P C -0.862 176.553 177.300 0.191 0.000 1.244 382 P CA -0.410 62.781 63.100 0.153 0.000 0.801 382 P CB 1.200 33.000 31.700 0.166 0.000 1.006 383 S N 0.125 115.967 115.700 0.236 0.000 2.645 383 S HA 0.382 4.852 4.470 -0.000 0.000 0.266 383 S C 1.587 176.322 174.600 0.226 0.000 1.258 383 S CA -0.027 58.363 58.200 0.317 0.000 0.990 383 S CB 0.320 63.699 63.200 0.299 0.000 0.967 383 S HN 0.537 nan 8.310 nan 0.000 0.556 384 A N 1.460 124.412 122.820 0.220 0.000 1.948 384 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 384 A C 2.387 179.989 177.584 0.030 0.000 1.177 384 A CA 2.041 54.132 52.037 0.091 0.000 0.636 384 A CB -1.733 17.257 19.000 -0.017 0.000 0.815 384 A HN 1.354 nan 8.150 nan 0.000 0.449 385 A N -0.879 121.964 122.820 0.038 0.000 1.902 385 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 385 A C 2.135 179.779 177.584 0.100 0.000 1.181 385 A CA 1.706 53.755 52.037 0.021 0.000 0.623 385 A CB -0.537 18.489 19.000 0.044 0.000 0.818 385 A HN 0.663 nan 8.150 nan 0.000 0.443 386 Q N -0.658 119.248 119.800 0.176 0.000 2.083 386 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 386 Q C 2.104 178.258 176.000 0.257 0.000 0.969 386 Q CA 1.367 57.319 55.803 0.248 0.000 0.838 386 Q CB -0.308 28.551 28.738 0.201 0.000 0.900 386 Q HN 0.453 nan 8.270 nan 0.000 0.436 387 V N 0.983 121.029 119.914 0.220 0.000 2.380 387 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 387 V C 2.001 178.294 176.094 0.331 0.000 1.063 387 V CA 1.263 63.737 62.300 0.291 0.000 1.055 387 V CB -0.367 31.601 31.823 0.242 0.000 0.657 387 V HN 0.336 nan 8.190 nan 0.000 0.455 388 L N -0.707 120.541 121.223 0.042 0.000 2.362 388 L HA -0.078 4.262 4.340 -0.000 0.000 0.219 388 L C 2.044 178.817 176.870 -0.161 0.000 1.134 388 L CA 1.724 56.400 54.840 -0.274 0.000 0.807 388 L CB -1.114 40.717 42.059 -0.379 0.000 0.927 388 L HN 0.439 nan 8.230 nan 0.000 0.447 389 H N -2.558 116.602 119.070 0.150 0.000 2.551 389 H HA 0.120 4.676 4.556 -0.000 0.000 0.271 389 H C 0.415 175.880 175.328 0.230 0.000 0.984 389 H CA -0.169 55.968 56.048 0.149 0.000 1.164 389 H CB 0.107 29.924 29.762 0.091 0.000 1.437 389 H HN 0.260 nan 8.280 nan 0.000 0.550 390 H N 1.724 121.027 119.070 0.388 0.000 2.871 390 H HA -0.068 4.488 4.556 -0.000 0.000 0.355 390 H C 1.238 176.748 175.328 0.302 0.000 1.092 390 H CA 0.447 56.695 56.048 0.333 0.000 1.420 390 H CB 1.311 31.278 29.762 0.341 0.000 1.400 390 H HN 0.207 nan 8.280 nan 0.000 0.604 391 E N 3.952 124.146 120.200 -0.010 0.000 2.209 391 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 391 E C 1.942 178.698 176.600 0.261 0.000 0.993 391 E CA 1.522 57.981 56.400 0.098 0.000 0.819 391 E CB -0.405 29.273 29.700 -0.037 0.000 0.745 391 E HN 0.711 nan 8.360 nan 0.000 0.477 392 W N 0.022 121.490 121.300 0.281 0.000 2.342 392 W HA -0.174 4.486 4.660 -0.000 0.000 0.297 392 W C 1.459 177.906 176.519 -0.121 0.000 1.213 392 W CA 1.857 59.201 57.345 -0.002 0.000 1.251 392 W CB -0.614 28.711 29.460 -0.225 0.000 1.136 392 W HN 0.140 nan 8.180 nan 0.000 0.526 393 F N 0.661 120.632 119.950 0.035 0.000 2.325 393 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 393 F C 2.561 178.271 175.800 -0.150 0.000 1.090 393 F CA 1.988 59.878 58.000 -0.184 0.000 1.392 393 F CB -0.955 38.023 39.000 -0.036 0.000 1.053 393 F HN -0.066 nan 8.300 nan 0.000 0.521 394 K N 0.342 120.802 120.400 0.101 0.000 2.379 394 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 394 K C 1.739 178.336 176.600 -0.006 0.000 1.031 394 K CA 0.972 57.289 56.287 0.050 0.000 1.037 394 K CB -1.310 31.237 32.500 0.078 0.000 0.824 394 K HN 0.396 nan 8.250 nan 0.000 0.516 395 Q N -0.225 119.547 119.800 -0.046 0.000 1.984 395 Q HA 0.678 5.018 4.340 -0.000 0.000 0.196 395 Q C 1.445 177.392 176.000 -0.088 0.000 0.975 395 Q CA 1.699 57.472 55.803 -0.049 0.000 0.827 395 Q CB -0.102 28.623 28.738 -0.021 0.000 0.894 395 Q HN 1.450 nan 8.270 nan 0.000 0.438 396 A N 0.000 122.710 122.820 -0.184 0.000 2.254 396 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 396 A CA 0.000 51.934 52.037 -0.172 0.000 0.836 396 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 396 A HN 0.000 nan 8.150 nan 0.000 0.486