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 1z57_1_A DATA FIRST_RESID -2 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE HLICQSGDVL SARYEIVDTL GEGAFGKVVE CIDHKAGGRH VAVKIVKNVD DATA SEQUENCE RYCEAARSEI QVLEHLNTTD PNSTFRCVQM LEWFEHHGHI CIVFELLGLS DATA SEQUENCE TYDFIKENGF LPFRLDHIRK MAYQICKSVN FLHSNKLTHT DLKPENILFV DATA SEQUENCE QSDYTEAYNX XXXRDERTLI NPDIKVVDFG SATYDDEHHS TLVSTRHYRA DATA SEQUENCE PEVILALGWS QPCDVWSIGC ILIEYYLGFT VFPTHDSKEH LAMMERILGP DATA SEQUENCE LPKHMIQKTR KRKYFHHDRL DWDEHSSAGR YVSRACKPLK EFMLSQDVEH DATA SEQUENCE ERLFDLIQKM LEYDPAKRIT LREALKHPFF DLLKK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.693 174.600 0.155 0.000 1.055 -2 S CA 0.000 58.290 58.200 0.150 0.000 1.107 -2 S CB 0.000 63.272 63.200 0.121 0.000 0.593 149 L N 1.300 122.493 121.223 -0.051 0.000 2.465 149 L HA 0.084 4.518 4.340 0.157 0.000 0.224 149 L C 0.936 177.757 176.870 -0.082 0.000 1.145 149 L CA 1.515 56.291 54.840 -0.107 0.000 0.834 149 L CB -0.119 41.909 42.059 -0.052 0.000 0.944 149 L HN 0.423 nan 8.230 nan 0.000 0.451 150 I N -5.086 115.468 120.570 -0.026 0.000 4.310 150 I HA 0.093 4.357 4.170 0.157 0.000 0.328 150 I C 1.064 177.241 176.117 0.100 0.000 1.406 150 I CA -0.609 60.748 61.300 0.094 0.000 1.174 150 I CB -0.331 37.795 38.000 0.211 0.000 1.279 150 I HN 0.074 nan 8.210 nan 0.000 0.471 151 C N -0.657 118.652 119.300 0.016 0.000 2.863 151 C HA 0.491 5.045 4.460 0.157 0.000 0.284 151 C C 0.345 175.341 174.990 0.010 0.000 1.426 151 C CA -0.408 58.622 59.018 0.020 0.000 1.782 151 C CB -1.105 26.643 27.740 0.013 0.000 2.554 151 C HN 0.363 nan 8.230 nan 0.000 0.566 152 Q N 1.870 121.664 119.800 -0.010 0.000 2.260 152 Q HA 0.382 4.816 4.340 0.157 0.000 0.242 152 Q C 0.203 176.213 176.000 0.017 0.000 0.932 152 Q CA 0.305 56.101 55.803 -0.013 0.000 0.891 152 Q CB 1.496 30.205 28.738 -0.048 0.000 1.222 152 Q HN 0.540 nan 8.270 nan 0.000 0.453 153 S N 0.498 116.212 115.700 0.023 0.000 2.563 153 S HA 0.224 4.788 4.470 0.157 0.000 0.294 153 S C 1.204 175.823 174.600 0.031 0.000 1.279 153 S CA 0.809 59.028 58.200 0.031 0.000 1.069 153 S CB 0.048 63.268 63.200 0.034 0.000 0.828 153 S HN 0.875 nan 8.310 nan 0.000 0.497 154 G N 2.934 111.758 108.800 0.039 0.000 2.241 154 G HA2 -0.222 3.832 3.960 0.157 0.000 0.244 154 G HA3 -0.222 3.832 3.960 0.157 0.000 0.244 154 G C -0.294 174.634 174.900 0.047 0.000 0.998 154 G CA -0.028 45.097 45.100 0.041 0.000 0.621 154 G HN 0.663 nan 8.290 nan 0.000 0.519 155 D N 0.468 120.898 120.400 0.050 0.000 2.472 155 D HA 0.420 5.154 4.640 0.157 0.000 0.237 155 D C 0.477 176.818 176.300 0.069 0.000 1.141 155 D CA 0.375 54.416 54.000 0.069 0.000 0.875 155 D CB 1.622 42.471 40.800 0.081 0.000 1.192 155 D HN 0.257 nan 8.370 nan 0.000 0.450 156 V N 3.341 123.300 119.914 0.075 0.000 2.448 156 V HA 0.334 4.548 4.120 0.157 0.000 0.295 156 V C 0.171 176.276 176.094 0.018 0.000 1.025 156 V CA -0.790 61.542 62.300 0.054 0.000 0.859 156 V CB 1.292 33.135 31.823 0.034 0.000 0.988 156 V HN 0.279 nan 8.190 nan 0.000 0.431 157 L N 3.072 124.277 121.223 -0.030 0.000 2.325 157 L HA 0.534 4.968 4.340 0.157 0.000 0.278 157 L C 1.055 177.794 176.870 -0.219 0.000 1.023 157 L CA -0.511 54.221 54.840 -0.180 0.000 0.811 157 L CB 1.531 43.561 42.059 -0.047 0.000 1.249 157 L HN 0.772 nan 8.230 nan 0.000 0.431 158 S N 2.466 117.982 115.700 -0.306 0.000 3.533 158 S HA -0.279 4.285 4.470 0.157 0.000 0.347 158 S C 0.963 175.385 174.600 -0.298 0.000 1.101 158 S CA 1.045 58.968 58.200 -0.461 0.000 1.009 158 S CB -0.762 61.765 63.200 -1.123 0.000 0.916 158 S HN 1.600 nan 8.310 nan 0.000 0.496 159 A N -0.920 121.800 122.820 -0.167 0.000 2.771 159 A HA -0.305 4.109 4.320 0.157 0.000 0.294 159 A C 1.292 178.759 177.584 -0.195 0.000 1.500 159 A CA 2.570 54.524 52.037 -0.138 0.000 0.829 159 A CB -1.752 17.178 19.000 -0.117 0.000 0.998 159 A HN 0.970 nan 8.150 nan 0.000 0.526 160 R N -3.174 117.166 120.500 -0.267 0.000 2.851 160 R HA 0.220 4.654 4.340 0.157 0.000 0.177 160 R C -0.694 175.375 176.300 -0.385 0.000 0.888 160 R CA 0.275 56.125 56.100 -0.417 0.000 1.326 160 R CB 0.637 30.475 30.300 -0.771 0.000 1.668 160 R HN 0.501 nan 8.270 nan 0.000 0.575 161 Y N 2.141 122.407 120.300 -0.055 0.000 2.369 161 Y HA 0.359 5.004 4.550 0.158 0.000 0.337 161 Y C -0.531 175.372 175.900 0.006 0.000 0.961 161 Y CA -0.748 57.334 58.100 -0.031 0.000 1.186 161 Y CB 1.411 39.859 38.460 -0.020 0.000 1.139 161 Y HN 0.017 nan 8.280 nan 0.000 0.494 162 E N 4.499 124.790 120.200 0.152 0.000 2.146 162 E HA 0.348 4.792 4.350 0.157 0.000 0.282 162 E C -0.757 175.879 176.600 0.060 0.000 0.989 162 E CA -0.547 55.927 56.400 0.125 0.000 0.799 162 E CB 0.726 30.555 29.700 0.215 0.000 1.088 162 E HN 0.657 nan 8.360 nan 0.000 0.397 163 I N 5.404 126.011 120.570 0.061 0.000 2.598 163 I HA -0.066 4.198 4.170 0.157 0.000 0.284 163 I C 1.308 177.442 176.117 0.028 0.000 1.140 163 I CA -0.018 61.308 61.300 0.042 0.000 1.420 163 I CB 0.865 38.893 38.000 0.046 0.000 1.387 163 I HN 0.550 nan 8.210 nan 0.000 0.553 164 V N 0.722 120.644 119.914 0.014 0.000 3.570 164 V HA 0.407 4.621 4.120 0.157 0.000 0.257 164 V C 0.142 176.263 176.094 0.047 0.000 1.272 164 V CA 0.413 62.728 62.300 0.025 0.000 1.079 164 V CB 0.456 32.282 31.823 0.005 0.000 0.829 164 V HN 0.779 nan 8.190 nan 0.000 0.454 165 D N -1.057 119.373 120.400 0.051 0.000 2.683 165 D HA 0.355 5.089 4.640 0.157 0.000 0.246 165 D C -1.129 175.208 176.300 0.061 0.000 1.238 165 D CA -0.083 53.953 54.000 0.059 0.000 0.759 165 D CB 2.128 42.971 40.800 0.072 0.000 1.349 165 D HN 0.081 nan 8.370 nan 0.000 0.426 166 T N 2.121 116.711 114.554 0.061 0.000 2.806 166 T HA 0.349 4.793 4.350 0.157 0.000 0.290 166 T C 1.406 176.147 174.700 0.069 0.000 0.966 166 T CA -0.298 61.840 62.100 0.063 0.000 1.060 166 T CB 0.944 69.846 68.868 0.057 0.000 0.927 166 T HN 0.246 nan 8.240 nan 0.000 0.485 167 L N 2.000 123.269 121.223 0.077 0.000 2.221 167 L HA 0.424 4.858 4.340 0.157 0.000 0.202 167 L C 1.369 178.289 176.870 0.084 0.000 1.074 167 L CA 0.180 55.070 54.840 0.083 0.000 0.795 167 L CB -0.001 42.110 42.059 0.087 0.000 0.960 167 L HN 0.781 nan 8.230 nan 0.000 0.458 168 G N -1.136 107.714 108.800 0.084 0.000 2.523 168 G HA2 0.557 4.611 3.960 0.157 0.000 0.291 168 G HA3 0.557 4.611 3.960 0.157 0.000 0.291 168 G C -1.940 172.986 174.900 0.043 0.000 1.450 168 G CA 0.110 45.255 45.100 0.075 0.000 0.790 168 G HN -0.039 nan 8.290 nan 0.000 0.496 169 E N -1.536 118.646 120.200 -0.030 0.000 2.340 169 E HA 0.899 5.343 4.350 0.157 0.000 0.273 169 E C 0.016 176.417 176.600 -0.333 0.000 0.891 169 E CA -0.325 55.966 56.400 -0.182 0.000 0.757 169 E CB 1.984 31.602 29.700 -0.137 0.000 1.231 169 E HN 2.105 nan 8.360 nan 0.000 0.439 170 G N -1.295 107.035 108.800 -0.782 0.000 2.827 170 G HA2 0.672 4.726 3.960 0.157 0.000 0.296 170 G HA3 0.672 4.726 3.960 0.157 0.000 0.296 170 G C 0.954 175.354 174.900 -0.834 0.000 1.362 170 G CA 0.490 45.118 45.100 -0.787 0.000 0.809 170 G HN 1.349 nan 8.290 nan 0.000 0.522 171 A N -0.654 121.850 122.820 -0.528 0.000 1.978 171 A HA 0.068 4.482 4.320 0.157 0.000 0.220 171 A C 2.056 179.112 177.584 -0.880 0.000 1.170 171 A CA 2.375 54.136 52.037 -0.459 0.000 0.636 171 A CB -0.887 18.039 19.000 -0.123 0.000 0.810 171 A HN 1.171 nan 8.150 nan 0.000 0.448 172 F N -1.767 117.857 119.950 -0.544 0.000 2.365 172 F HA 0.391 5.009 4.527 0.153 0.000 0.300 172 F C 1.152 176.743 175.800 -0.348 0.000 1.090 172 F CA 0.225 57.886 58.000 -0.566 0.000 1.408 172 F CB -0.774 38.132 39.000 -0.157 0.000 1.060 172 F HN 0.499 nan 8.300 nan 0.000 0.534 173 G N 0.774 109.207 108.800 -0.612 0.000 2.233 173 G HA2 0.159 4.213 3.960 0.157 0.000 0.162 173 G HA3 0.159 4.213 3.960 0.157 0.000 0.162 173 G C -1.363 173.338 174.900 -0.332 0.000 1.327 173 G CA -0.457 44.505 45.100 -0.231 0.000 1.187 173 G HN 0.625 nan 8.290 nan 0.000 0.479 174 K N -1.239 119.191 120.400 0.050 0.000 2.512 174 K HA 0.794 5.208 4.320 0.157 0.000 0.263 174 K C -1.529 175.221 176.600 0.250 0.000 0.966 174 K CA -0.970 55.368 56.287 0.084 0.000 0.851 174 K CB 2.590 35.102 32.500 0.020 0.000 1.395 174 K HN 0.736 nan 8.250 nan 0.000 0.440 175 V N 1.882 121.918 119.914 0.204 0.000 2.448 175 V HA 0.420 4.634 4.120 0.157 0.000 0.295 175 V C -0.334 175.825 176.094 0.108 0.000 1.025 175 V CA -0.785 61.615 62.300 0.166 0.000 0.859 175 V CB 1.362 33.275 31.823 0.151 0.000 0.988 175 V HN 0.662 nan 8.190 nan 0.000 0.431 176 V N 1.481 121.449 119.914 0.091 0.000 2.667 176 V HA 0.692 4.906 4.120 0.157 0.000 0.308 176 V C -0.282 175.855 176.094 0.071 0.000 1.048 176 V CA -0.764 61.580 62.300 0.073 0.000 0.928 176 V CB 1.866 33.725 31.823 0.060 0.000 1.004 176 V HN 0.940 nan 8.190 nan 0.000 0.444 177 E N 1.946 122.188 120.200 0.069 0.000 2.259 177 E HA 0.516 4.960 4.350 0.157 0.000 0.281 177 E C -1.234 175.381 176.600 0.025 0.000 1.027 177 E CA -0.452 55.990 56.400 0.069 0.000 0.838 177 E CB 1.213 30.973 29.700 0.100 0.000 1.066 177 E HN 0.947 nan 8.360 nan 0.000 0.401 178 C N 4.610 123.910 119.300 -0.000 0.000 2.707 178 C HA 0.497 5.052 4.460 0.157 0.000 0.313 178 C C -0.100 174.783 174.990 -0.178 0.000 1.209 178 C CA -0.823 58.175 59.018 -0.033 0.000 1.635 178 C CB 0.781 28.571 27.740 0.083 0.000 2.206 178 C HN 0.722 nan 8.230 nan 0.000 0.485 179 I N 2.294 122.694 120.570 -0.283 0.000 2.352 179 I HA 0.139 4.403 4.170 0.157 0.000 0.290 179 I C -0.008 175.939 176.117 -0.284 0.000 1.036 179 I CA 0.489 61.541 61.300 -0.412 0.000 1.336 179 I CB 0.437 38.120 38.000 -0.528 0.000 1.407 179 I HN 0.585 nan 8.210 nan 0.000 0.497 180 D N 6.168 126.472 120.400 -0.159 0.000 2.441 180 D HA 0.062 4.796 4.640 0.157 0.000 0.221 180 D C 1.140 177.292 176.300 -0.248 0.000 1.156 180 D CA -0.052 53.866 54.000 -0.136 0.000 0.896 180 D CB 0.446 41.283 40.800 0.061 0.000 1.028 180 D HN 0.406 nan 8.370 nan 0.000 0.509 181 H N 2.594 121.577 119.070 -0.145 0.000 2.521 181 H HA -0.008 4.642 4.556 0.157 0.000 0.286 181 H C 0.812 176.068 175.328 -0.120 0.000 1.034 181 H CA 0.811 56.791 56.048 -0.114 0.000 1.278 181 H CB 0.654 30.345 29.762 -0.118 0.000 1.386 181 H HN 0.427 nan 8.280 nan 0.000 0.567 182 K N 0.020 120.368 120.400 -0.086 0.000 2.372 182 K HA 0.319 4.733 4.320 0.157 0.000 0.200 182 K C 0.468 177.030 176.600 -0.064 0.000 1.022 182 K CA 0.030 56.264 56.287 -0.088 0.000 1.125 182 K CB 1.133 33.545 32.500 -0.147 0.000 0.855 182 K HN 0.008 nan 8.250 nan 0.000 0.524 183 A N 0.604 123.396 122.820 -0.048 0.000 2.959 183 A HA 0.456 4.870 4.320 0.157 0.000 0.280 183 A C 0.757 178.342 177.584 0.001 0.000 0.953 183 A CA -0.017 52.014 52.037 -0.011 0.000 1.047 183 A CB -0.051 18.959 19.000 0.017 0.000 1.147 183 A HN 0.276 nan 8.150 nan 0.000 0.489 184 G N -0.690 108.110 108.800 -0.001 0.000 2.179 184 G HA2 0.104 4.158 3.960 0.157 0.000 0.257 184 G HA3 0.104 4.158 3.960 0.157 0.000 0.257 184 G C 1.541 176.448 174.900 0.013 0.000 1.010 184 G CA 0.999 46.105 45.100 0.011 0.000 0.736 184 G HN 2.364 nan 8.290 nan 0.000 0.513 185 G N -1.213 107.575 108.800 -0.020 0.000 2.141 185 G HA2 -0.245 3.809 3.960 0.157 0.000 0.242 185 G HA3 -0.245 3.809 3.960 0.157 0.000 0.242 185 G C 0.407 175.335 174.900 0.047 0.000 0.982 185 G CA 1.111 46.187 45.100 -0.040 0.000 0.662 185 G HN 1.384 nan 8.290 nan 0.000 0.527 186 R N 0.799 121.334 120.500 0.057 0.000 2.538 186 R HA 0.170 4.605 4.340 0.157 0.000 0.282 186 R C 0.005 176.409 176.300 0.173 0.000 1.009 186 R CA -0.045 56.126 56.100 0.118 0.000 1.063 186 R CB 0.023 30.378 30.300 0.092 0.000 0.945 186 R HN 0.527 nan 8.270 nan 0.000 0.414 187 H N 3.303 122.388 119.070 0.025 0.000 2.580 187 H HA 0.254 4.904 4.556 0.157 0.000 0.322 187 H C 0.083 175.451 175.328 0.066 0.000 1.082 187 H CA -0.485 55.587 56.048 0.041 0.000 1.383 187 H CB 1.401 31.184 29.762 0.035 0.000 1.450 187 H HN 0.439 nan 8.280 nan 0.000 0.505 188 V N 0.047 120.056 119.914 0.158 0.000 3.141 188 V HA 0.863 5.077 4.120 0.157 0.000 0.312 188 V C -0.478 175.682 176.094 0.109 0.000 1.157 188 V CA -1.183 61.196 62.300 0.132 0.000 1.041 188 V CB 1.695 33.586 31.823 0.114 0.000 1.071 188 V HN 0.816 nan 8.190 nan 0.000 0.441 189 A N 1.274 124.172 122.820 0.130 0.000 2.304 189 A HA 0.860 5.274 4.320 0.157 0.000 0.323 189 A C -0.695 176.976 177.584 0.145 0.000 1.195 189 A CA -0.656 51.463 52.037 0.137 0.000 0.826 189 A CB 1.401 20.492 19.000 0.151 0.000 1.184 189 A HN 1.400 nan 8.150 nan 0.000 0.496 190 V N 2.949 122.916 119.914 0.089 0.000 2.407 190 V HA 0.325 4.540 4.120 0.157 0.000 0.291 190 V C 0.123 176.277 176.094 0.099 0.000 1.018 190 V CA -0.689 61.639 62.300 0.046 0.000 0.842 190 V CB 1.478 33.270 31.823 -0.052 0.000 0.996 190 V HN 0.916 nan 8.190 nan 0.000 0.426 191 K N 5.560 126.053 120.400 0.154 0.000 2.284 191 K HA 0.518 4.933 4.320 0.157 0.000 0.287 191 K C -0.785 175.862 176.600 0.078 0.000 1.081 191 K CA -0.326 56.043 56.287 0.137 0.000 0.910 191 K CB 0.454 33.044 32.500 0.150 0.000 1.088 191 K HN 0.646 nan 8.250 nan 0.000 0.478 192 I N 5.365 126.003 120.570 0.112 0.000 2.312 192 I HA 0.160 4.425 4.170 0.157 0.000 0.290 192 I C -0.421 175.795 176.117 0.165 0.000 1.008 192 I CA -1.064 60.285 61.300 0.082 0.000 1.226 192 I CB 1.560 39.576 38.000 0.027 0.000 1.371 192 I HN 0.246 nan 8.210 nan 0.000 0.468 193 V N 6.648 126.677 119.914 0.192 0.000 2.481 193 V HA 0.221 4.435 4.120 0.157 0.000 0.286 193 V C 0.499 176.796 176.094 0.339 0.000 1.042 193 V CA -1.013 61.439 62.300 0.253 0.000 0.928 193 V CB 1.365 33.306 31.823 0.197 0.000 0.986 193 V HN 0.651 nan 8.190 nan 0.000 0.462 194 K N 2.817 123.373 120.400 0.261 0.000 2.524 194 K HA -0.041 4.373 4.320 0.157 0.000 0.279 194 K C 0.499 177.256 176.600 0.261 0.000 0.993 194 K CA 0.067 56.523 56.287 0.283 0.000 1.030 194 K CB 0.117 32.703 32.500 0.144 0.000 0.891 194 K HN 0.569 nan 8.250 nan 0.000 0.488 195 N N 3.431 122.207 118.700 0.126 0.000 3.050 195 N HA 0.062 4.896 4.740 0.157 0.000 0.289 195 N C -1.659 173.879 175.510 0.047 0.000 1.209 195 N CA -0.034 52.982 53.050 -0.056 0.000 1.154 195 N CB -0.041 38.246 38.487 -0.334 0.000 1.444 195 N HN 0.190 nan 8.380 nan 0.000 0.529 196 V N 1.851 121.840 119.914 0.125 0.000 2.623 196 V HA 0.100 4.314 4.120 0.157 0.000 0.304 196 V C 1.043 177.189 176.094 0.086 0.000 1.054 196 V CA -0.915 61.465 62.300 0.133 0.000 0.882 196 V CB 1.877 33.856 31.823 0.260 0.000 1.002 196 V HN 0.301 nan 8.190 nan 0.000 0.424 197 D N 3.657 124.069 120.400 0.020 0.000 2.160 197 D HA -0.233 4.501 4.640 0.157 0.000 0.189 197 D C 2.270 178.537 176.300 -0.055 0.000 1.003 197 D CA 2.510 56.501 54.000 -0.015 0.000 0.846 197 D CB 0.359 41.143 40.800 -0.027 0.000 0.949 197 D HN 0.560 nan 8.370 nan 0.000 0.446 198 R N -0.803 119.606 120.500 -0.151 0.000 2.096 198 R HA -0.155 4.279 4.340 0.157 0.000 0.235 198 R C 2.633 178.783 176.300 -0.250 0.000 1.127 198 R CA 1.597 57.541 56.100 -0.259 0.000 0.968 198 R CB -2.149 27.886 30.300 -0.442 0.000 0.861 198 R HN 0.456 nan 8.270 nan 0.000 0.440 199 Y N 0.199 120.528 120.300 0.049 0.000 2.286 199 Y HA 0.130 4.780 4.550 0.168 0.000 0.293 199 Y C 2.986 178.916 175.900 0.050 0.000 1.124 199 Y CA -0.050 58.093 58.100 0.071 0.000 1.178 199 Y CB -1.319 37.207 38.460 0.110 0.000 1.010 199 Y HN 0.356 nan 8.280 nan 0.000 0.536 200 C N 0.615 120.003 119.300 0.146 0.000 2.429 200 C HA -0.212 4.342 4.460 0.157 0.000 0.277 200 C C 2.770 177.770 174.990 0.017 0.000 1.262 200 C CA 1.801 60.860 59.018 0.070 0.000 1.733 200 C CB -0.997 26.768 27.740 0.042 0.000 2.010 200 C HN 0.695 nan 8.230 nan 0.000 0.483 201 E N 0.316 120.518 120.200 0.004 0.000 2.051 201 E HA -0.148 4.297 4.350 0.157 0.000 0.192 201 E C 2.235 178.831 176.600 -0.007 0.000 0.991 201 E CA 1.413 57.804 56.400 -0.015 0.000 0.799 201 E CB -0.290 29.397 29.700 -0.023 0.000 0.748 201 E HN 0.682 nan 8.360 nan 0.000 0.449 202 A N 1.132 123.962 122.820 0.017 0.000 1.933 202 A HA -0.112 4.303 4.320 0.157 0.000 0.218 202 A C 2.389 179.982 177.584 0.016 0.000 1.175 202 A CA 1.868 53.925 52.037 0.032 0.000 0.628 202 A CB -0.780 18.269 19.000 0.081 0.000 0.814 202 A HN 0.439 nan 8.150 nan 0.000 0.444 203 A N -0.420 122.409 122.820 0.015 0.000 1.898 203 A HA -0.120 4.294 4.320 0.157 0.000 0.216 203 A C 2.220 179.733 177.584 -0.118 0.000 1.181 203 A CA 1.295 53.311 52.037 -0.034 0.000 0.620 203 A CB -0.418 18.570 19.000 -0.020 0.000 0.819 203 A HN 0.420 nan 8.150 nan 0.000 0.442 204 R N -0.281 120.138 120.500 -0.135 0.000 2.081 204 R HA -0.089 4.345 4.340 0.157 0.000 0.235 204 R C 2.520 178.742 176.300 -0.131 0.000 1.131 204 R CA 1.452 57.429 56.100 -0.205 0.000 0.960 204 R CB -1.125 29.077 30.300 -0.163 0.000 0.856 204 R HN 0.557 nan 8.270 nan 0.000 0.436 205 S N 0.893 116.560 115.700 -0.056 0.000 2.368 205 S HA -0.182 4.382 4.470 0.157 0.000 0.224 205 S C 1.923 176.529 174.600 0.011 0.000 1.029 205 S CA 1.530 59.728 58.200 -0.003 0.000 0.988 205 S CB -0.008 63.204 63.200 0.020 0.000 0.838 205 S HN 0.445 nan 8.310 nan 0.000 0.462 206 E N 0.370 120.573 120.200 0.004 0.000 2.085 206 E HA -0.148 4.297 4.350 0.157 0.000 0.194 206 E C 1.981 178.596 176.600 0.026 0.000 0.994 206 E CA 1.544 57.976 56.400 0.053 0.000 0.801 206 E CB -0.315 29.427 29.700 0.070 0.000 0.743 206 E HN 0.646 nan 8.360 nan 0.000 0.453 207 I N 0.743 121.270 120.570 -0.072 0.000 2.208 207 I HA -0.348 3.916 4.170 0.157 0.000 0.245 207 I C 2.806 178.896 176.117 -0.045 0.000 1.097 207 I CA 1.481 62.706 61.300 -0.126 0.000 1.363 207 I CB -0.390 37.371 38.000 -0.397 0.000 1.051 207 I HN 0.142 nan 8.210 nan 0.000 0.413 208 Q N -0.225 119.559 119.800 -0.027 0.000 2.079 208 Q HA -0.131 4.303 4.340 0.157 0.000 0.200 208 Q C 2.370 178.437 176.000 0.112 0.000 0.974 208 Q CA 1.555 57.383 55.803 0.042 0.000 0.840 208 Q CB -0.905 27.860 28.738 0.045 0.000 0.898 208 Q HN 0.553 nan 8.270 nan 0.000 0.430 209 V N 0.791 120.770 119.914 0.108 0.000 2.295 209 V HA -0.228 3.986 4.120 0.157 0.000 0.246 209 V C 2.257 178.341 176.094 -0.017 0.000 1.049 209 V CA 1.909 64.263 62.300 0.090 0.000 1.024 209 V CB -0.650 31.165 31.823 -0.013 0.000 0.648 209 V HN 0.391 nan 8.190 nan 0.000 0.447 210 L N -0.436 120.759 121.223 -0.045 0.000 2.083 210 L HA -0.185 4.249 4.340 0.157 0.000 0.209 210 L C 2.561 179.438 176.870 0.012 0.000 1.083 210 L CA 1.605 56.404 54.840 -0.067 0.000 0.752 210 L CB -0.626 41.446 42.059 0.020 0.000 0.899 210 L HN 0.375 nan 8.230 nan 0.000 0.433 211 E N -0.932 119.304 120.200 0.061 0.000 2.085 211 E HA -0.304 4.140 4.350 0.157 0.000 0.194 211 E C 2.030 178.712 176.600 0.136 0.000 0.994 211 E CA 1.521 57.978 56.400 0.095 0.000 0.801 211 E CB -0.289 29.473 29.700 0.103 0.000 0.743 211 E HN 0.589 nan 8.360 nan 0.000 0.453 212 H N 0.781 119.875 119.070 0.041 0.000 2.293 212 H HA -0.098 4.552 4.556 0.156 0.000 0.300 212 H C 2.267 177.630 175.328 0.057 0.000 1.082 212 H CA 1.219 57.299 56.048 0.053 0.000 1.308 212 H CB 0.023 29.840 29.762 0.092 0.000 1.375 212 H HN 0.088 nan 8.280 nan 0.000 0.495 213 L N 0.400 121.548 121.223 -0.125 0.000 2.056 213 L HA -0.172 4.262 4.340 0.157 0.000 0.207 213 L C 2.213 179.115 176.870 0.054 0.000 1.078 213 L CA 1.412 56.175 54.840 -0.129 0.000 0.749 213 L CB -0.451 41.501 42.059 -0.179 0.000 0.901 213 L HN 0.426 nan 8.230 nan 0.000 0.433 214 N N -0.873 117.848 118.700 0.036 0.000 2.270 214 N HA -0.146 4.688 4.740 0.157 0.000 0.181 214 N C 1.799 177.352 175.510 0.071 0.000 1.016 214 N CA 1.493 54.577 53.050 0.056 0.000 0.870 214 N CB 0.002 38.519 38.487 0.051 0.000 0.979 214 N HN 0.427 nan 8.380 nan 0.000 0.431 215 T N -1.887 112.718 114.554 0.086 0.000 2.867 215 T HA -0.048 4.396 4.350 0.157 0.000 0.268 215 T C 1.942 176.709 174.700 0.111 0.000 1.057 215 T CA 1.211 63.368 62.100 0.096 0.000 1.136 215 T CB -0.549 68.384 68.868 0.108 0.000 0.874 215 T HN -0.020 nan 8.240 nan 0.000 0.466 216 T N 1.347 115.980 114.554 0.133 0.000 2.904 216 T HA 0.008 4.452 4.350 0.157 0.000 0.267 216 T C 0.733 175.545 174.700 0.187 0.000 1.059 216 T CA 1.402 63.605 62.100 0.172 0.000 1.137 216 T CB -0.275 68.683 68.868 0.149 0.000 0.879 216 T HN 0.491 nan 8.240 nan 0.000 0.467 217 D N 0.914 121.402 120.400 0.147 0.000 2.513 217 D HA 0.225 4.960 4.640 0.157 0.000 0.295 217 D C -1.813 174.493 176.300 0.010 0.000 1.202 217 D CA -2.232 51.791 54.000 0.038 0.000 0.849 217 D CB 1.056 41.766 40.800 -0.149 0.000 1.116 217 D HN 0.041 nan 8.370 nan 0.000 0.502 218 P HA -0.050 nan 4.420 nan 0.000 0.223 218 P C 0.629 177.926 177.300 -0.005 0.000 1.151 218 P CA 0.545 63.656 63.100 0.018 0.000 0.787 218 P CB 0.470 32.186 31.700 0.026 0.000 0.788 219 N N -0.534 118.147 118.700 -0.032 0.000 2.398 219 N HA -0.025 4.810 4.740 0.157 0.000 0.188 219 N C 0.530 175.996 175.510 -0.073 0.000 1.122 219 N CA 0.342 53.361 53.050 -0.052 0.000 0.866 219 N CB -0.520 37.924 38.487 -0.071 0.000 0.970 219 N HN -0.018 nan 8.380 nan 0.000 0.462 220 S N -0.327 115.326 115.700 -0.078 0.000 3.641 220 S HA -0.185 4.379 4.470 0.157 0.000 0.346 220 S C 1.128 175.629 174.600 -0.165 0.000 1.074 220 S CA 0.783 58.929 58.200 -0.089 0.000 1.026 220 S CB -1.730 61.451 63.200 -0.032 0.000 0.908 220 S HN 0.451 nan 8.310 nan 0.000 0.479 221 T N 0.180 114.566 114.554 -0.280 0.000 2.833 221 T HA -0.053 4.392 4.350 0.157 0.000 0.269 221 T C 0.930 175.270 174.700 -0.599 0.000 1.054 221 T CA 1.768 63.589 62.100 -0.466 0.000 1.135 221 T CB -0.250 68.240 68.868 -0.629 0.000 0.869 221 T HN 0.588 nan 8.240 nan 0.000 0.466 222 F N 0.752 120.502 119.950 -0.333 0.000 2.693 222 F HA 0.396 5.017 4.527 0.158 0.000 0.303 222 F C 1.116 176.813 175.800 -0.171 0.000 1.097 222 F CA -0.489 57.313 58.000 -0.330 0.000 1.330 222 F CB -0.257 38.331 39.000 -0.685 0.000 1.067 222 F HN -0.088 nan 8.300 nan 0.000 0.565 223 R N -1.603 118.886 120.500 -0.017 0.000 3.770 223 R HA -0.198 4.236 4.340 0.157 0.000 0.305 223 R C -0.430 175.922 176.300 0.085 0.000 1.184 223 R CA 0.407 56.518 56.100 0.019 0.000 0.823 223 R CB -2.851 27.452 30.300 0.006 0.000 1.285 223 R HN 0.244 nan 8.270 nan 0.000 0.499 224 C N 0.447 119.824 119.300 0.128 0.000 2.601 224 C HA 0.296 4.851 4.460 0.157 0.000 0.409 224 C C 1.727 176.816 174.990 0.166 0.000 1.293 224 C CA -0.734 58.409 59.018 0.209 0.000 2.101 224 C CB 0.956 28.811 27.740 0.193 0.000 2.639 224 C HN 0.316 nan 8.230 nan 0.000 0.592 225 V N 4.327 124.378 119.914 0.227 0.000 2.788 225 V HA 0.023 4.237 4.120 0.157 0.000 0.307 225 V C 0.338 176.572 176.094 0.234 0.000 1.069 225 V CA 0.644 63.063 62.300 0.199 0.000 1.173 225 V CB 0.651 32.567 31.823 0.155 0.000 0.925 225 V HN 0.923 nan 8.190 nan 0.000 0.492 226 Q N 6.363 126.292 119.800 0.214 0.000 2.294 226 Q HA 0.351 4.785 4.340 0.157 0.000 0.257 226 Q C -0.186 175.962 176.000 0.246 0.000 0.955 226 Q CA -0.116 55.796 55.803 0.182 0.000 0.936 226 Q CB 1.533 30.341 28.738 0.116 0.000 1.188 226 Q HN 0.802 nan 8.270 nan 0.000 0.420 227 M N 4.044 123.729 119.600 0.141 0.000 2.216 227 M HA 0.163 4.737 4.480 0.157 0.000 0.356 227 M C -0.365 175.905 176.300 -0.049 0.000 1.205 227 M CA -0.023 55.219 55.300 -0.097 0.000 1.122 227 M CB 0.628 33.127 32.600 -0.168 0.000 1.571 227 M HN 0.750 nan 8.290 nan 0.000 0.464 228 L N 2.719 123.889 121.223 -0.089 0.000 2.286 228 L HA 0.267 4.701 4.340 0.157 0.000 0.203 228 L C 0.479 177.360 176.870 0.019 0.000 1.068 228 L CA 0.403 55.244 54.840 0.001 0.000 0.811 228 L CB -0.007 42.073 42.059 0.036 0.000 0.989 228 L HN 0.817 nan 8.230 nan 0.000 0.467 229 E N -1.107 119.093 120.200 -0.000 0.000 2.429 229 E HA 0.210 4.655 4.350 0.157 0.000 0.277 229 E C -1.836 174.830 176.600 0.110 0.000 1.130 229 E CA -1.027 55.405 56.400 0.054 0.000 0.875 229 E CB 0.802 30.538 29.700 0.060 0.000 1.443 229 E HN 0.073 nan 8.360 nan 0.000 0.444 230 W N 0.551 121.862 121.300 0.018 0.000 3.062 230 W HA 0.791 5.548 4.660 0.163 0.000 0.336 230 W C -1.855 174.749 176.519 0.142 0.000 1.224 230 W CA -1.203 56.117 57.345 -0.042 0.000 1.159 230 W CB 0.759 30.150 29.460 -0.114 0.000 1.454 230 W HN 0.766 nan 8.180 nan 0.000 0.569 231 F N -0.868 119.217 119.950 0.225 0.000 2.831 231 F HA 0.702 5.324 4.527 0.159 0.000 0.318 231 F C -1.501 174.482 175.800 0.304 0.000 1.174 231 F CA -1.469 56.565 58.000 0.056 0.000 0.918 231 F CB 1.394 40.397 39.000 0.005 0.000 1.364 231 F HN 0.320 nan 8.300 nan 0.000 0.475 232 E N -0.291 120.178 120.200 0.447 0.000 2.238 232 E HA 0.407 4.851 4.350 0.157 0.000 0.267 232 E C -1.936 174.945 176.600 0.467 0.000 0.887 232 E CA -0.974 55.641 56.400 0.358 0.000 0.769 232 E CB 2.342 32.216 29.700 0.290 0.000 1.187 232 E HN 0.692 nan 8.360 nan 0.000 0.416 233 H N 1.814 121.057 119.070 0.287 0.000 3.108 233 H HA 0.171 4.820 4.556 0.156 0.000 0.329 233 H C -0.830 174.673 175.328 0.293 0.000 0.978 233 H CA -0.379 55.830 56.048 0.270 0.000 1.413 233 H CB 0.099 30.107 29.762 0.411 0.000 1.670 233 H HN 0.601 nan 8.280 nan 0.000 0.512 234 H N 3.888 122.875 119.070 -0.138 0.000 2.655 234 H HA -0.214 4.436 4.556 0.156 0.000 0.313 234 H C 1.444 176.808 175.328 0.061 0.000 1.141 234 H CA 1.760 57.777 56.048 -0.051 0.000 1.138 234 H CB -1.292 28.417 29.762 -0.089 0.000 1.446 234 H HN 1.152 nan 8.280 nan 0.000 0.415 235 G N -0.638 108.236 108.800 0.123 0.000 2.199 235 G HA2 -0.283 3.771 3.960 0.157 0.000 0.254 235 G HA3 -0.283 3.771 3.960 0.157 0.000 0.254 235 G C 0.044 174.923 174.900 -0.035 0.000 0.982 235 G CA 0.475 45.589 45.100 0.024 0.000 0.632 235 G HN 0.705 nan 8.290 nan 0.000 0.529 236 H N -0.009 119.153 119.070 0.154 0.000 2.473 236 H HA 0.469 5.119 4.556 0.156 0.000 0.327 236 H C 0.728 176.126 175.328 0.117 0.000 1.105 236 H CA -0.487 55.645 56.048 0.140 0.000 1.280 236 H CB 1.222 31.084 29.762 0.167 0.000 1.450 236 H HN 0.195 nan 8.280 nan 0.000 0.492 237 I N 2.814 123.493 120.570 0.182 0.000 2.556 237 I HA -0.033 4.231 4.170 0.157 0.000 0.284 237 I C 0.137 176.260 176.117 0.010 0.000 1.114 237 I CA 0.265 61.623 61.300 0.095 0.000 1.418 237 I CB 0.344 38.361 38.000 0.028 0.000 1.394 237 I HN 0.365 nan 8.210 nan 0.000 0.552 238 C N 7.370 126.550 119.300 -0.200 0.000 2.396 238 C HA 0.594 5.148 4.460 0.157 0.000 0.321 238 C C -0.020 174.722 174.990 -0.413 0.000 1.233 238 C CA -0.735 58.023 59.018 -0.433 0.000 1.440 238 C CB 0.453 27.576 27.740 -1.028 0.000 2.110 238 C HN 0.522 nan 8.230 nan 0.000 0.473 239 I N 3.098 123.533 120.570 -0.224 0.000 2.406 239 I HA 0.465 4.729 4.170 0.157 0.000 0.290 239 I C -0.441 175.479 176.117 -0.329 0.000 0.999 239 I CA -0.487 60.669 61.300 -0.241 0.000 1.124 239 I CB 1.481 39.348 38.000 -0.223 0.000 1.289 239 I HN 0.284 nan 8.210 nan 0.000 0.441 240 V N 6.548 126.229 119.914 -0.389 0.000 2.427 240 V HA 0.459 4.673 4.120 0.157 0.000 0.286 240 V C -0.420 175.409 176.094 -0.441 0.000 1.034 240 V CA -0.358 61.763 62.300 -0.299 0.000 0.893 240 V CB 1.055 32.739 31.823 -0.231 0.000 0.982 240 V HN 0.402 nan 8.190 nan 0.000 0.452 241 F N 1.395 121.343 119.950 -0.004 0.000 2.611 241 F HA 0.468 5.088 4.527 0.155 0.000 0.324 241 F C 0.594 176.418 175.800 0.040 0.000 1.061 241 F CA -1.142 56.875 58.000 0.029 0.000 0.954 241 F CB 1.276 40.292 39.000 0.027 0.000 1.301 241 F HN 0.651 nan 8.300 nan 0.000 0.482 242 E N 1.201 121.561 120.200 0.267 0.000 2.481 242 E HA 0.103 4.547 4.350 0.157 0.000 0.263 242 E C -0.922 175.781 176.600 0.172 0.000 0.992 242 E CA -0.499 56.010 56.400 0.181 0.000 0.938 242 E CB 0.729 30.514 29.700 0.142 0.000 0.933 242 E HN 0.471 nan 8.360 nan 0.000 0.453 243 L N 4.272 125.577 121.223 0.136 0.000 2.319 243 L HA 0.291 4.725 4.340 0.157 0.000 0.280 243 L C -0.975 175.949 176.870 0.091 0.000 1.099 243 L CA 0.094 55.005 54.840 0.118 0.000 0.828 243 L CB 0.404 42.541 42.059 0.130 0.000 1.150 243 L HN 0.624 nan 8.230 nan 0.000 0.442 244 L N 3.751 125.020 121.223 0.077 0.000 2.299 244 L HA 0.753 5.187 4.340 0.157 0.000 0.268 244 L C 0.978 177.901 176.870 0.088 0.000 1.012 244 L CA -0.681 54.201 54.840 0.070 0.000 0.816 244 L CB 1.180 43.266 42.059 0.046 0.000 1.355 244 L HN 0.711 nan 8.230 nan 0.000 0.457 245 G N -0.378 108.490 108.800 0.113 0.000 2.531 245 G HA2 0.443 4.497 3.960 0.157 0.000 0.253 245 G HA3 0.443 4.497 3.960 0.157 0.000 0.253 245 G C -0.272 174.736 174.900 0.179 0.000 1.439 245 G CA -0.863 44.329 45.100 0.152 0.000 1.056 245 G HN 0.329 nan 8.290 nan 0.000 0.555 246 L N 0.858 122.233 121.223 0.254 0.000 2.483 246 L HA 0.161 4.595 4.340 0.157 0.000 0.276 246 L C 1.432 178.451 176.870 0.248 0.000 1.213 246 L CA -0.342 54.658 54.840 0.266 0.000 0.843 246 L CB 0.794 43.060 42.059 0.346 0.000 1.107 246 L HN 0.650 nan 8.230 nan 0.000 0.487 247 S N -0.096 115.703 115.700 0.166 0.000 2.573 247 S HA -0.014 4.550 4.470 0.157 0.000 0.277 247 S C 1.320 176.005 174.600 0.142 0.000 1.346 247 S CA -0.157 58.100 58.200 0.095 0.000 1.034 247 S CB 1.149 64.426 63.200 0.128 0.000 0.879 247 S HN 0.821 nan 8.310 nan 0.000 0.528 248 T N -0.583 113.952 114.554 -0.031 0.000 2.803 248 T HA -0.232 4.213 4.350 0.157 0.000 0.269 248 T C 1.462 176.365 174.700 0.339 0.000 1.052 248 T CA 1.508 63.651 62.100 0.071 0.000 1.136 248 T CB -0.946 67.851 68.868 -0.119 0.000 0.864 248 T HN 0.757 nan 8.240 nan 0.000 0.467 249 Y N 2.580 122.996 120.300 0.194 0.000 2.114 249 Y HA -0.106 4.540 4.550 0.160 0.000 0.284 249 Y C 2.069 178.040 175.900 0.117 0.000 1.143 249 Y CA 1.938 60.149 58.100 0.184 0.000 1.135 249 Y CB -0.630 37.919 38.460 0.147 0.000 0.980 249 Y HN 0.140 nan 8.280 nan 0.000 0.499 250 D N -0.394 120.064 120.400 0.096 0.000 2.178 250 D HA -0.203 4.531 4.640 0.157 0.000 0.201 250 D C 2.044 178.283 176.300 -0.101 0.000 0.980 250 D CA 1.242 55.222 54.000 -0.034 0.000 0.842 250 D CB -0.643 40.228 40.800 0.120 0.000 0.948 250 D HN 0.423 nan 8.370 nan 0.000 0.472 251 F N 1.191 121.131 119.950 -0.018 0.000 2.102 251 F HA -0.140 4.480 4.527 0.156 0.000 0.298 251 F C 2.253 177.906 175.800 -0.245 0.000 1.105 251 F CA 1.144 59.137 58.000 -0.013 0.000 1.239 251 F CB -0.121 39.075 39.000 0.328 0.000 0.991 251 F HN -0.139 nan 8.300 nan 0.000 0.474 252 I N 0.313 120.827 120.570 -0.094 0.000 2.208 252 I HA -0.342 3.922 4.170 0.157 0.000 0.245 252 I C 2.541 178.172 176.117 -0.809 0.000 1.097 252 I CA 1.669 62.730 61.300 -0.400 0.000 1.363 252 I CB -0.597 37.243 38.000 -0.267 0.000 1.051 252 I HN 0.135 nan 8.210 nan 0.000 0.413 253 K N 1.333 121.098 120.400 -1.059 0.000 2.032 253 K HA -0.221 4.193 4.320 0.157 0.000 0.209 253 K C 1.843 177.965 176.600 -0.796 0.000 1.048 253 K CA 1.741 57.184 56.287 -1.407 0.000 0.927 253 K CB -0.076 31.855 32.500 -0.947 0.000 0.712 253 K HN 0.352 nan 8.250 nan 0.000 0.441 254 E N 0.058 119.904 120.200 -0.589 0.000 2.347 254 E HA -0.119 4.325 4.350 0.157 0.000 0.196 254 E C 0.861 177.137 176.600 -0.539 0.000 1.008 254 E CA 0.348 56.460 56.400 -0.481 0.000 0.852 254 E CB -0.002 29.419 29.700 -0.465 0.000 0.783 254 E HN 0.242 nan 8.360 nan 0.000 0.505 255 N N 0.058 118.386 118.700 -0.619 0.000 2.322 255 N HA 0.018 4.852 4.740 0.157 0.000 0.216 255 N C 0.350 175.670 175.510 -0.317 0.000 1.144 255 N CA 0.550 53.303 53.050 -0.496 0.000 0.830 255 N CB 0.339 38.523 38.487 -0.505 0.000 1.034 255 N HN 0.174 nan 8.380 nan 0.000 0.484 256 G N 0.316 108.943 108.800 -0.289 0.000 2.198 256 G HA2 -0.319 3.735 3.960 0.157 0.000 0.260 256 G HA3 -0.319 3.735 3.960 0.157 0.000 0.260 256 G C 0.282 175.221 174.900 0.065 0.000 1.025 256 G CA 0.125 45.174 45.100 -0.085 0.000 0.769 256 G HN 0.400 nan 8.290 nan 0.000 0.507 257 F N -2.943 116.942 119.950 -0.109 0.000 3.057 257 F HA -0.208 4.412 4.527 0.156 0.000 0.287 257 F C 1.270 177.043 175.800 -0.045 0.000 0.834 257 F CA 0.956 58.918 58.000 -0.064 0.000 1.147 257 F CB -1.721 37.283 39.000 0.006 0.000 1.245 257 F HN 0.405 nan 8.300 nan 0.000 0.509 258 L N 2.334 123.538 121.223 -0.030 0.000 2.395 258 L HA 0.371 4.805 4.340 0.157 0.000 0.269 258 L C -1.420 175.368 176.870 -0.137 0.000 1.133 258 L CA -1.838 52.977 54.840 -0.042 0.000 0.812 258 L CB 0.549 42.567 42.059 -0.068 0.000 1.125 258 L HN -0.232 nan 8.230 nan 0.000 0.452 259 P HA 0.153 nan 4.420 nan 0.000 0.276 259 P C -0.867 176.330 177.300 -0.172 0.000 1.261 259 P CA -0.400 62.611 63.100 -0.149 0.000 0.800 259 P CB 0.539 32.186 31.700 -0.087 0.000 1.066 260 F N -0.184 119.806 119.950 0.066 0.000 2.418 260 F HA 0.294 4.915 4.527 0.156 0.000 0.341 260 F C 1.925 177.752 175.800 0.045 0.000 1.120 260 F CA -0.062 57.977 58.000 0.065 0.000 1.232 260 F CB 0.157 39.179 39.000 0.037 0.000 1.175 260 F HN 0.193 nan 8.300 nan 0.000 0.569 261 R N 1.612 122.254 120.500 0.237 0.000 2.643 261 R HA 0.081 4.515 4.340 0.157 0.000 0.270 261 R C 1.253 177.617 176.300 0.106 0.000 1.061 261 R CA -0.447 55.701 56.100 0.080 0.000 1.107 261 R CB 0.354 30.608 30.300 -0.076 0.000 0.999 261 R HN 0.719 nan 8.270 nan 0.000 0.460 262 L N 3.466 124.743 121.223 0.090 0.000 2.079 262 L HA -0.218 4.216 4.340 0.157 0.000 0.210 262 L C 1.733 178.683 176.870 0.133 0.000 1.081 262 L CA 2.153 57.078 54.840 0.140 0.000 0.752 262 L CB -0.616 41.477 42.059 0.056 0.000 0.896 262 L HN 0.875 nan 8.230 nan 0.000 0.433 263 D N -2.207 118.207 120.400 0.024 0.000 2.144 263 D HA -0.266 4.468 4.640 0.157 0.000 0.199 263 D C 1.907 178.252 176.300 0.076 0.000 0.984 263 D CA 1.972 55.970 54.000 -0.003 0.000 0.834 263 D CB -0.775 39.983 40.800 -0.072 0.000 0.955 263 D HN 0.603 nan 8.370 nan 0.000 0.465 264 H N 0.261 119.346 119.070 0.025 0.000 2.357 264 H HA 0.079 4.729 4.556 0.157 0.000 0.301 264 H C 2.455 177.767 175.328 -0.025 0.000 1.082 264 H CA 0.809 56.835 56.048 -0.037 0.000 1.342 264 H CB 0.138 29.847 29.762 -0.088 0.000 1.389 264 H HN 0.083 nan 8.280 nan 0.000 0.511 265 I N 0.652 121.344 120.570 0.203 0.000 2.194 265 I HA -0.319 3.945 4.170 0.157 0.000 0.246 265 I C 2.732 179.053 176.117 0.340 0.000 1.093 265 I CA 1.261 62.719 61.300 0.262 0.000 1.355 265 I CB -0.292 37.932 38.000 0.373 0.000 1.046 265 I HN 0.225 nan 8.210 nan 0.000 0.413 266 R N 1.494 122.170 120.500 0.293 0.000 2.073 266 R HA -0.193 4.241 4.340 0.157 0.000 0.234 266 R C 2.290 178.725 176.300 0.225 0.000 1.134 266 R CA 1.631 57.811 56.100 0.133 0.000 0.952 266 R CB -0.036 30.055 30.300 -0.349 0.000 0.850 266 R HN 0.296 nan 8.270 nan 0.000 0.433 267 K N -0.148 120.328 120.400 0.126 0.000 2.057 267 K HA -0.107 4.307 4.320 0.157 0.000 0.206 267 K C 2.198 178.865 176.600 0.111 0.000 1.050 267 K CA 1.883 58.223 56.287 0.087 0.000 0.935 267 K CB -0.090 32.434 32.500 0.039 0.000 0.715 267 K HN 0.208 nan 8.250 nan 0.000 0.439 268 M N 0.365 120.019 119.600 0.089 0.000 2.132 268 M HA -0.131 4.443 4.480 0.157 0.000 0.263 268 M C 2.435 178.820 176.300 0.141 0.000 1.065 268 M CA 1.609 56.938 55.300 0.050 0.000 1.122 268 M CB -0.337 32.216 32.600 -0.079 0.000 1.365 268 M HN 0.195 nan 8.290 nan 0.000 0.411 269 A N -0.417 122.567 122.820 0.273 0.000 1.883 269 A HA -0.231 4.183 4.320 0.157 0.000 0.217 269 A C 2.052 179.758 177.584 0.203 0.000 1.186 269 A CA 1.609 53.846 52.037 0.334 0.000 0.624 269 A CB -1.171 18.172 19.000 0.573 0.000 0.822 269 A HN 0.567 nan 8.150 nan 0.000 0.444 270 Y N 0.479 120.770 120.300 -0.014 0.000 2.145 270 Y HA -0.260 4.385 4.550 0.158 0.000 0.286 270 Y C 2.633 178.392 175.900 -0.236 0.000 1.145 270 Y CA 2.393 60.200 58.100 -0.488 0.000 1.148 270 Y CB -0.328 37.815 38.460 -0.529 0.000 0.981 270 Y HN 0.443 nan 8.280 nan 0.000 0.507 271 Q N -0.283 119.519 119.800 0.004 0.000 2.079 271 Q HA -0.167 4.267 4.340 0.157 0.000 0.200 271 Q C 2.333 178.284 176.000 -0.080 0.000 0.974 271 Q CA 1.954 57.738 55.803 -0.032 0.000 0.840 271 Q CB -0.185 28.562 28.738 0.014 0.000 0.898 271 Q HN 0.551 nan 8.270 nan 0.000 0.430 272 I N 0.112 120.647 120.570 -0.058 0.000 2.163 272 I HA -0.350 3.914 4.170 0.157 0.000 0.243 272 I C 2.397 178.445 176.117 -0.114 0.000 1.085 272 I CA 0.832 62.089 61.300 -0.071 0.000 1.347 272 I CB -0.341 37.633 38.000 -0.043 0.000 1.044 272 I HN 0.312 nan 8.210 nan 0.000 0.408 273 C N 0.462 119.671 119.300 -0.153 0.000 2.429 273 C HA -0.185 4.369 4.460 0.157 0.000 0.277 273 C C 2.845 177.700 174.990 -0.226 0.000 1.262 273 C CA 1.032 59.935 59.018 -0.192 0.000 1.733 273 C CB -0.930 26.684 27.740 -0.210 0.000 2.010 273 C HN 0.448 nan 8.230 nan 0.000 0.483 274 K N 0.933 121.159 120.400 -0.289 0.000 2.057 274 K HA -0.104 4.310 4.320 0.157 0.000 0.206 274 K C 2.130 178.749 176.600 0.032 0.000 1.050 274 K CA 1.624 57.812 56.287 -0.164 0.000 0.935 274 K CB -0.106 32.268 32.500 -0.211 0.000 0.715 274 K HN 0.376 nan 8.250 nan 0.000 0.439 275 S N 0.002 115.714 115.700 0.019 0.000 2.357 275 S HA -0.090 4.474 4.470 0.157 0.000 0.221 275 S C 1.874 176.514 174.600 0.066 0.000 1.031 275 S CA 1.279 59.545 58.200 0.110 0.000 0.982 275 S CB -0.093 63.154 63.200 0.079 0.000 0.853 275 S HN 0.119 nan 8.310 nan 0.000 0.458 276 V N 2.770 122.639 119.914 -0.075 0.000 2.515 276 V HA -0.121 4.093 4.120 0.157 0.000 0.250 276 V C 2.201 178.031 176.094 -0.441 0.000 1.058 276 V CA 1.659 63.821 62.300 -0.231 0.000 1.064 276 V CB -0.949 30.702 31.823 -0.286 0.000 0.675 276 V HN 0.440 nan 8.190 nan 0.000 0.461 277 N N 0.391 118.920 118.700 -0.286 0.000 2.223 277 N HA -0.219 4.615 4.740 0.157 0.000 0.185 277 N C 1.614 177.041 175.510 -0.139 0.000 1.016 277 N CA 1.464 54.392 53.050 -0.204 0.000 0.863 277 N CB -0.343 38.084 38.487 -0.100 0.000 0.983 277 N HN 0.469 nan 8.380 nan 0.000 0.429 278 F N 0.991 120.742 119.950 -0.331 0.000 2.134 278 F HA -0.032 4.590 4.527 0.159 0.000 0.299 278 F C 1.727 177.372 175.800 -0.258 0.000 1.097 278 F CA 1.170 58.877 58.000 -0.489 0.000 1.264 278 F CB -0.396 38.147 39.000 -0.762 0.000 1.001 278 F HN 0.048 nan 8.300 nan 0.000 0.479 279 L N -0.340 120.684 121.223 -0.331 0.000 2.012 279 L HA -0.285 4.149 4.340 0.157 0.000 0.210 279 L C 2.577 179.396 176.870 -0.085 0.000 1.073 279 L CA 2.010 56.689 54.840 -0.268 0.000 0.748 279 L CB -1.388 40.665 42.059 -0.011 0.000 0.891 279 L HN 0.262 nan 8.230 nan 0.000 0.431 280 H N -0.900 118.095 119.070 -0.126 0.000 2.421 280 H HA -0.112 4.539 4.556 0.157 0.000 0.298 280 H C 2.437 177.712 175.328 -0.087 0.000 1.087 280 H CA 0.954 56.963 56.048 -0.065 0.000 1.330 280 H CB 0.158 29.907 29.762 -0.021 0.000 1.388 280 H HN 0.281 nan 8.280 nan 0.000 0.526 281 S N 0.363 116.047 115.700 -0.027 0.000 2.474 281 S HA -0.076 4.488 4.470 0.157 0.000 0.235 281 S C 0.985 175.527 174.600 -0.097 0.000 0.997 281 S CA 0.821 58.977 58.200 -0.072 0.000 0.949 281 S CB -0.100 63.032 63.200 -0.114 0.000 0.766 281 S HN 0.469 nan 8.310 nan 0.000 0.517 282 N N 0.477 119.086 118.700 -0.152 0.000 2.338 282 N HA 0.241 5.075 4.740 0.157 0.000 0.251 282 N C -0.621 174.943 175.510 0.090 0.000 1.199 282 N CA -0.172 52.832 53.050 -0.077 0.000 0.879 282 N CB 0.320 38.616 38.487 -0.318 0.000 1.159 282 N HN 0.094 nan 8.380 nan 0.000 0.514 283 K N 0.153 120.593 120.400 0.067 0.000 3.117 283 K HA -0.187 4.227 4.320 0.157 0.000 0.269 283 K C -0.914 175.760 176.600 0.123 0.000 1.098 283 K CA 0.556 56.914 56.287 0.117 0.000 0.785 283 K CB -1.591 31.009 32.500 0.167 0.000 1.242 283 K HN 0.303 nan 8.250 nan 0.000 0.491 284 L N -0.058 121.179 121.223 0.024 0.000 2.341 284 L HA 0.468 4.902 4.340 0.157 0.000 0.267 284 L C 0.180 177.092 176.870 0.071 0.000 1.009 284 L CA -0.744 54.052 54.840 -0.074 0.000 0.819 284 L CB 2.323 44.257 42.059 -0.208 0.000 1.323 284 L HN -0.057 nan 8.230 nan 0.000 0.425 285 T N -0.222 114.377 114.554 0.075 0.000 2.824 285 T HA 0.227 4.671 4.350 0.157 0.000 0.282 285 T C 0.496 175.290 174.700 0.157 0.000 0.993 285 T CA -0.400 61.813 62.100 0.188 0.000 0.967 285 T CB 1.555 70.582 68.868 0.264 0.000 0.960 285 T HN 0.551 nan 8.240 nan 0.000 0.441 286 H N 3.133 122.265 119.070 0.103 0.000 2.307 286 H HA -0.118 4.532 4.556 0.157 0.000 0.303 286 H C 1.827 177.113 175.328 -0.070 0.000 1.073 286 H CA 2.931 58.986 56.048 0.011 0.000 1.338 286 H CB 0.110 29.855 29.762 -0.028 0.000 1.389 286 H HN 0.989 nan 8.280 nan 0.000 0.503 287 T N -2.357 112.270 114.554 0.121 0.000 7.058 287 T HA -0.245 4.199 4.350 0.157 0.000 0.289 287 T C 0.318 175.004 174.700 -0.023 0.000 2.142 287 T CA 1.709 63.749 62.100 -0.100 0.000 3.531 287 T CB -1.949 66.714 68.868 -0.340 0.000 1.423 287 T HN 0.454 nan 8.240 nan 0.000 1.040 288 D N 0.849 121.378 120.400 0.216 0.000 2.952 288 D HA 0.472 5.206 4.640 0.157 0.000 0.373 288 D C 0.012 176.302 176.300 -0.017 0.000 1.360 288 D CA -0.532 53.526 54.000 0.096 0.000 0.788 288 D CB -0.123 40.708 40.800 0.051 0.000 1.192 288 D HN 0.717 nan 8.370 nan 0.000 0.462 289 L N 1.759 122.863 121.223 -0.198 0.000 2.367 289 L HA 0.352 4.786 4.340 0.157 0.000 0.275 289 L C 0.544 177.134 176.870 -0.466 0.000 1.129 289 L CA 0.276 54.858 54.840 -0.430 0.000 0.839 289 L CB 0.471 42.294 42.059 -0.393 0.000 1.133 289 L HN 0.113 nan 8.230 nan 0.000 0.453 290 K N 1.945 122.015 120.400 -0.550 0.000 2.642 290 K HA 0.379 4.793 4.320 0.157 0.000 0.290 290 K C -2.827 173.512 176.600 -0.435 0.000 1.006 290 K CA -1.488 54.279 56.287 -0.868 0.000 0.869 290 K CB 1.200 33.119 32.500 -0.968 0.000 1.499 290 K HN -0.092 nan 8.250 nan 0.000 0.403 291 P HA -0.134 nan 4.420 nan 0.000 0.219 291 P C 0.230 177.575 177.300 0.075 0.000 1.146 291 P CA 1.242 64.374 63.100 0.053 0.000 0.808 291 P CB 0.153 32.053 31.700 0.334 0.000 0.779 292 E N -1.001 119.199 120.200 0.001 0.000 2.268 292 E HA -0.090 4.354 4.350 0.157 0.000 0.195 292 E C 1.021 177.599 176.600 -0.036 0.000 0.995 292 E CA 0.786 57.195 56.400 0.015 0.000 0.836 292 E CB -0.582 29.072 29.700 -0.078 0.000 0.763 292 E HN 0.236 nan 8.360 nan 0.000 0.491 293 N N 0.013 118.646 118.700 -0.112 0.000 2.235 293 N HA 0.084 4.918 4.740 0.157 0.000 0.209 293 N C -0.753 174.650 175.510 -0.178 0.000 1.122 293 N CA 0.166 53.126 53.050 -0.151 0.000 0.845 293 N CB 0.782 39.162 38.487 -0.179 0.000 1.004 293 N HN 0.043 nan 8.380 nan 0.000 0.499 294 I N 1.468 121.950 120.570 -0.147 0.000 2.410 294 I HA 0.351 4.615 4.170 0.157 0.000 0.286 294 I C -0.466 175.522 176.117 -0.215 0.000 1.009 294 I CA -0.773 60.425 61.300 -0.169 0.000 1.111 294 I CB 1.273 39.192 38.000 -0.135 0.000 1.262 294 I HN -0.250 nan 8.210 nan 0.000 0.443 295 L N 6.021 127.118 121.223 -0.210 0.000 2.346 295 L HA 0.518 4.952 4.340 0.157 0.000 0.276 295 L C -0.288 176.445 176.870 -0.228 0.000 1.006 295 L CA -0.334 54.393 54.840 -0.188 0.000 0.817 295 L CB 1.365 43.383 42.059 -0.068 0.000 1.272 295 L HN 0.169 nan 8.230 nan 0.000 0.421 296 F N 2.235 122.161 119.950 -0.039 0.000 2.529 296 F HA 0.070 4.692 4.527 0.159 0.000 0.365 296 F C 1.535 177.312 175.800 -0.039 0.000 1.102 296 F CA -0.030 57.925 58.000 -0.076 0.000 1.271 296 F CB 0.433 39.376 39.000 -0.096 0.000 1.120 296 F HN 0.225 nan 8.300 nan 0.000 0.579 297 V N 0.711 120.718 119.914 0.155 0.000 2.332 297 V HA -0.188 4.026 4.120 0.157 0.000 0.248 297 V C 0.687 176.830 176.094 0.082 0.000 1.055 297 V CA 1.994 64.345 62.300 0.085 0.000 1.038 297 V CB -0.833 31.017 31.823 0.045 0.000 0.651 297 V HN 0.755 nan 8.190 nan 0.000 0.450 298 Q N -1.403 118.443 119.800 0.077 0.000 2.280 298 Q HA 0.428 4.863 4.340 0.157 0.000 0.259 298 Q C -0.322 175.672 176.000 -0.010 0.000 0.964 298 Q CA -0.075 55.750 55.803 0.037 0.000 0.844 298 Q CB 1.103 29.840 28.738 -0.002 0.000 1.334 298 Q HN 0.541 nan 8.270 nan 0.000 0.423 299 S N -0.430 115.297 115.700 0.046 0.000 2.574 299 S HA 0.246 4.811 4.470 0.157 0.000 0.242 299 S C -0.319 174.375 174.600 0.156 0.000 0.982 299 S CA -0.085 58.139 58.200 0.040 0.000 0.977 299 S CB -0.374 62.983 63.200 0.261 0.000 0.814 299 S HN 0.842 nan 8.310 nan 0.000 0.464 300 D N 2.359 122.792 120.400 0.055 0.000 2.472 300 D HA 0.337 5.071 4.640 0.157 0.000 0.237 300 D C -0.110 176.245 176.300 0.092 0.000 1.141 300 D CA 0.441 54.454 54.000 0.022 0.000 0.875 300 D CB 0.076 40.839 40.800 -0.062 0.000 1.192 300 D HN 0.661 nan 8.370 nan 0.000 0.450 301 Y N -2.313 118.017 120.300 0.050 0.000 2.615 301 Y HA 0.665 5.309 4.550 0.157 0.000 0.341 301 Y C -0.405 175.521 175.900 0.044 0.000 1.089 301 Y CA -1.378 56.771 58.100 0.081 0.000 1.049 301 Y CB 0.881 39.467 38.460 0.210 0.000 1.296 301 Y HN 0.358 nan 8.280 nan 0.000 0.470 302 T N -1.267 113.400 114.554 0.188 0.000 2.945 302 T HA 0.601 5.045 4.350 0.157 0.000 0.286 302 T C -0.983 173.873 174.700 0.260 0.000 1.025 302 T CA -0.749 61.423 62.100 0.120 0.000 1.039 302 T CB 2.184 71.094 68.868 0.071 0.000 1.068 302 T HN 0.904 nan 8.240 nan 0.000 0.497 303 E N 0.134 120.441 120.200 0.179 0.000 2.248 303 E HA 0.631 5.075 4.350 0.157 0.000 0.267 303 E C -1.481 175.170 176.600 0.085 0.000 0.877 303 E CA -1.123 55.377 56.400 0.166 0.000 0.759 303 E CB 1.705 31.524 29.700 0.198 0.000 1.182 303 E HN 1.075 nan 8.360 nan 0.000 0.418 304 A N 2.306 125.164 122.820 0.063 0.000 2.606 304 A HA 0.379 4.793 4.320 0.157 0.000 0.293 304 A C -1.845 175.755 177.584 0.027 0.000 1.082 304 A CA -0.555 51.505 52.037 0.039 0.000 0.685 304 A CB 1.092 20.114 19.000 0.037 0.000 1.284 304 A HN 0.579 nan 8.150 nan 0.000 0.408 305 Y N 1.722 122.034 120.300 0.019 0.000 2.359 305 Y HA 0.462 5.106 4.550 0.157 0.000 0.330 305 Y C 0.557 176.464 175.900 0.011 0.000 1.143 305 Y CA -0.274 57.833 58.100 0.012 0.000 1.318 305 Y CB 0.961 39.427 38.460 0.009 0.000 1.234 305 Y HN 1.014 nan 8.280 nan 0.000 0.522 312 D N 2.101 122.497 120.400 -0.007 0.000 2.425 312 D HA 0.344 5.078 4.640 0.157 0.000 0.247 312 D C -0.117 176.170 176.300 -0.022 0.000 1.147 312 D CA 0.250 54.246 54.000 -0.007 0.000 0.879 312 D CB 0.711 41.506 40.800 -0.008 0.000 1.179 312 D HN 0.394 nan 8.370 nan 0.000 0.456 313 E N 0.631 120.826 120.200 -0.008 0.000 2.256 313 E HA 0.499 4.943 4.350 0.157 0.000 0.267 313 E C -0.505 176.098 176.600 0.005 0.000 0.892 313 E CA -0.695 55.695 56.400 -0.018 0.000 0.775 313 E CB 2.515 32.220 29.700 0.008 0.000 1.207 313 E HN 0.469 nan 8.360 nan 0.000 0.420 314 R N 1.038 121.514 120.500 -0.040 0.000 2.312 314 R HA 0.420 4.855 4.340 0.157 0.000 0.311 314 R C -0.709 175.720 176.300 0.215 0.000 1.004 314 R CA -0.350 55.756 56.100 0.010 0.000 0.902 314 R CB 1.542 31.559 30.300 -0.472 0.000 1.073 314 R HN 0.356 nan 8.270 nan 0.000 0.457 315 T N 3.906 118.640 114.554 0.300 0.000 2.812 315 T HA 0.301 4.745 4.350 0.157 0.000 0.282 315 T C 0.188 175.060 174.700 0.286 0.000 0.990 315 T CA -0.723 61.553 62.100 0.295 0.000 0.960 315 T CB 1.056 70.046 68.868 0.203 0.000 0.948 315 T HN 0.287 nan 8.240 nan 0.000 0.438 316 L N 3.884 125.180 121.223 0.121 0.000 2.514 316 L HA 0.086 4.520 4.340 0.157 0.000 0.280 316 L C 1.538 178.353 176.870 -0.091 0.000 1.223 316 L CA -0.332 54.392 54.840 -0.193 0.000 0.864 316 L CB 0.302 41.899 42.059 -0.770 0.000 1.118 316 L HN 0.623 nan 8.230 nan 0.000 0.494 317 I N 1.257 121.764 120.570 -0.105 0.000 2.277 317 I HA -0.057 4.207 4.170 0.157 0.000 0.243 317 I C 0.817 176.853 176.117 -0.136 0.000 1.094 317 I CA 1.238 62.495 61.300 -0.072 0.000 1.393 317 I CB -0.608 37.356 38.000 -0.060 0.000 1.078 317 I HN 0.666 nan 8.210 nan 0.000 0.417 318 N N 1.756 120.316 118.700 -0.234 0.000 2.519 318 N HA 0.223 5.057 4.740 0.157 0.000 0.286 318 N C -2.386 172.913 175.510 -0.351 0.000 1.079 318 N CA -1.483 51.431 53.050 -0.226 0.000 0.878 318 N CB 2.414 40.821 38.487 -0.133 0.000 1.375 318 N HN -0.107 nan 8.380 nan 0.000 0.514 319 P HA 0.178 nan 4.420 nan 0.000 0.257 319 P C -0.633 176.661 177.300 -0.011 0.000 1.325 319 P CA -0.121 62.760 63.100 -0.366 0.000 0.850 319 P CB 0.225 31.605 31.700 -0.533 0.000 1.324 320 D N 1.583 121.972 120.400 -0.019 0.000 2.488 320 D HA 0.103 4.837 4.640 0.157 0.000 0.238 320 D C 0.878 177.223 176.300 0.074 0.000 1.138 320 D CA 0.706 54.715 54.000 0.015 0.000 0.873 320 D CB 0.575 41.371 40.800 -0.006 0.000 1.183 320 D HN 0.168 nan 8.370 nan 0.000 0.458 321 I N -1.441 119.127 120.570 -0.004 0.000 3.067 321 I HA 0.590 4.854 4.170 0.157 0.000 0.312 321 I C -0.479 175.612 176.117 -0.043 0.000 1.073 321 I CA -0.771 60.487 61.300 -0.071 0.000 1.016 321 I CB 1.684 39.565 38.000 -0.198 0.000 1.227 321 I HN -0.031 nan 8.210 nan 0.000 0.456 322 K N 1.475 121.841 120.400 -0.056 0.000 2.477 322 K HA 0.695 5.109 4.320 0.157 0.000 0.255 322 K C -1.614 174.965 176.600 -0.035 0.000 0.952 322 K CA -0.989 55.288 56.287 -0.015 0.000 0.826 322 K CB 2.823 35.333 32.500 0.016 0.000 1.331 322 K HN 0.482 nan 8.250 nan 0.000 0.437 323 V N 2.402 122.328 119.914 0.020 0.000 2.481 323 V HA 0.336 4.550 4.120 0.157 0.000 0.286 323 V C 0.163 176.277 176.094 0.034 0.000 1.042 323 V CA -0.637 61.657 62.300 -0.011 0.000 0.928 323 V CB 1.315 33.158 31.823 0.033 0.000 0.986 323 V HN 0.622 nan 8.190 nan 0.000 0.462 324 V N 0.889 120.718 119.914 -0.141 0.000 3.155 324 V HA 0.797 5.011 4.120 0.157 0.000 0.313 324 V C -0.376 175.429 176.094 -0.483 0.000 1.162 324 V CA -0.873 61.292 62.300 -0.225 0.000 1.048 324 V CB 1.866 33.547 31.823 -0.237 0.000 1.092 324 V HN 0.865 nan 8.190 nan 0.000 0.447 325 D N 0.129 120.229 120.400 -0.501 0.000 4.248 325 D HA -0.165 4.569 4.640 0.157 0.000 0.248 325 D C -0.765 175.087 176.300 -0.746 0.000 1.056 325 D CA 0.596 54.324 54.000 -0.454 0.000 1.191 325 D CB -0.854 39.779 40.800 -0.277 0.000 0.870 325 D HN 0.682 nan 8.370 nan 0.000 0.410 326 F N 0.391 120.236 119.950 -0.174 0.000 2.684 326 F HA 0.343 4.963 4.527 0.155 0.000 0.298 326 F C 2.187 177.877 175.800 -0.184 0.000 1.120 326 F CA 0.180 58.039 58.000 -0.235 0.000 1.332 326 F CB 0.845 39.773 39.000 -0.121 0.000 0.986 326 F HN 0.341 nan 8.300 nan 0.000 0.524 327 G N -0.624 108.125 108.800 -0.085 0.000 2.484 327 G HA2 -0.128 3.926 3.960 0.157 0.000 0.218 327 G HA3 -0.128 3.926 3.960 0.157 0.000 0.218 327 G C 1.483 176.359 174.900 -0.042 0.000 1.130 327 G CA 0.789 45.867 45.100 -0.035 0.000 0.784 327 G HN 0.326 nan 8.290 nan 0.000 0.543 328 S N -0.043 115.590 115.700 -0.111 0.000 2.523 328 S HA 0.516 5.080 4.470 0.157 0.000 0.217 328 S C 1.161 175.692 174.600 -0.115 0.000 0.996 328 S CA -0.003 58.140 58.200 -0.094 0.000 0.921 328 S CB 0.625 63.762 63.200 -0.105 0.000 0.829 328 S HN 0.566 nan 8.310 nan 0.000 0.495 329 A N 2.127 124.850 122.820 -0.160 0.000 2.511 329 A HA 0.463 4.877 4.320 0.157 0.000 0.242 329 A C 0.233 177.746 177.584 -0.118 0.000 1.069 329 A CA 0.420 52.374 52.037 -0.139 0.000 0.763 329 A CB 0.023 18.973 19.000 -0.083 0.000 1.001 329 A HN 0.209 nan 8.150 nan 0.000 0.498 330 T N 2.505 116.994 114.554 -0.109 0.000 2.848 330 T HA 0.498 4.942 4.350 0.157 0.000 0.285 330 T C -0.789 173.817 174.700 -0.157 0.000 0.995 330 T CA -0.055 61.983 62.100 -0.103 0.000 0.970 330 T CB 0.538 69.372 68.868 -0.057 0.000 0.976 330 T HN 0.415 nan 8.240 nan 0.000 0.441 331 Y N 1.446 121.743 120.300 -0.005 0.000 2.314 331 Y HA 0.129 4.772 4.550 0.154 0.000 0.334 331 Y C 1.714 177.638 175.900 0.040 0.000 1.266 331 Y CA -0.398 57.712 58.100 0.017 0.000 1.391 331 Y CB 0.448 38.915 38.460 0.012 0.000 1.306 331 Y HN 0.617 nan 8.280 nan 0.000 0.558 332 D N 0.506 121.047 120.400 0.235 0.000 2.123 332 D HA -0.189 4.545 4.640 0.157 0.000 0.196 332 D C 1.314 177.714 176.300 0.166 0.000 0.992 332 D CA 1.922 56.028 54.000 0.177 0.000 0.833 332 D CB -0.270 40.585 40.800 0.092 0.000 0.954 332 D HN 0.700 nan 8.370 nan 0.000 0.455 333 D N -0.195 120.283 120.400 0.131 0.000 2.340 333 D HA -0.017 4.717 4.640 0.157 0.000 0.220 333 D C 0.296 176.652 176.300 0.095 0.000 1.039 333 D CA 0.053 54.095 54.000 0.069 0.000 0.866 333 D CB -0.232 40.578 40.800 0.018 0.000 0.913 333 D HN 0.185 nan 8.370 nan 0.000 0.523 334 E N -0.466 119.832 120.200 0.163 0.000 2.254 334 E HA 0.190 4.634 4.350 0.157 0.000 0.261 334 E C -0.578 176.154 176.600 0.219 0.000 1.051 334 E CA -1.021 55.475 56.400 0.160 0.000 0.902 334 E CB 0.856 30.652 29.700 0.161 0.000 1.168 334 E HN 0.200 nan 8.360 nan 0.000 0.423 335 H N 0.691 119.823 119.070 0.104 0.000 2.964 335 H HA -0.002 4.589 4.556 0.059 0.000 0.328 335 H C -0.963 174.443 175.328 0.129 0.000 1.030 335 H CA 0.409 56.524 56.048 0.111 0.000 1.445 335 H CB 0.121 29.921 29.762 0.063 0.000 1.449 335 H HN 0.280 nan 8.280 nan 0.000 0.581 336 H N 2.892 121.556 119.070 -0.677 0.000 2.594 336 H HA 0.178 4.819 4.556 0.142 0.000 0.304 336 H C 0.048 175.069 175.328 -0.512 0.000 1.068 336 H CA -0.252 55.461 56.048 -0.558 0.000 1.308 336 H CB 0.918 30.128 29.762 -0.922 0.000 1.409 336 H HN 0.645 nan 8.280 nan 0.000 0.460 337 S N 2.159 117.900 115.700 0.069 0.000 2.558 337 S HA -0.055 4.509 4.470 0.157 0.000 0.288 337 S C 1.238 176.022 174.600 0.308 0.000 1.318 337 S CA -0.017 58.298 58.200 0.190 0.000 1.056 337 S CB 0.475 63.808 63.200 0.222 0.000 0.853 337 S HN 0.787 nan 8.310 nan 0.000 0.505 338 T N 4.145 118.828 114.554 0.216 0.000 2.746 338 T HA -0.070 4.374 4.350 0.157 0.000 0.267 338 T C 0.477 175.300 174.700 0.204 0.000 1.039 338 T CA 1.033 63.257 62.100 0.205 0.000 1.142 338 T CB -0.219 68.733 68.868 0.140 0.000 0.866 338 T HN 0.457 nan 8.240 nan 0.000 0.444 339 L N 2.546 123.848 121.223 0.131 0.000 2.322 339 L HA 0.621 5.055 4.340 0.157 0.000 0.281 339 L C -0.596 176.252 176.870 -0.036 0.000 1.014 339 L CA -0.844 54.022 54.840 0.043 0.000 0.815 339 L CB 1.498 43.581 42.059 0.039 0.000 1.247 339 L HN 0.094 nan 8.230 nan 0.000 0.421 340 V N 1.111 120.910 119.914 -0.191 0.000 3.160 340 V HA 0.939 5.153 4.120 0.157 0.000 0.310 340 V C -0.278 175.683 176.094 -0.222 0.000 1.181 340 V CA -0.597 61.531 62.300 -0.288 0.000 1.047 340 V CB 1.434 32.860 31.823 -0.661 0.000 1.068 340 V HN 0.991 nan 8.190 nan 0.000 0.441 341 S N -0.533 115.069 115.700 -0.164 0.000 3.461 341 S HA -0.103 4.461 4.470 0.157 0.000 0.820 341 S C 0.016 174.621 174.600 0.009 0.000 1.142 341 S CA 0.095 58.258 58.200 -0.063 0.000 1.078 341 S CB -1.314 61.855 63.200 -0.052 0.000 0.674 341 S HN 1.495 nan 8.310 nan 0.000 0.333 342 T N 1.956 116.561 114.554 0.086 0.000 2.897 342 T HA 0.280 4.725 4.350 0.157 0.000 0.294 342 T C 1.590 176.361 174.700 0.117 0.000 1.004 342 T CA -0.300 61.865 62.100 0.109 0.000 1.106 342 T CB 1.068 70.038 68.868 0.170 0.000 0.949 342 T HN 0.633 nan 8.240 nan 0.000 0.520 343 R N 1.688 122.187 120.500 -0.002 0.000 2.112 343 R HA -0.184 4.250 4.340 0.157 0.000 0.242 343 R C 1.808 178.093 176.300 -0.025 0.000 1.137 343 R CA 2.026 58.113 56.100 -0.022 0.000 0.944 343 R CB -0.318 29.929 30.300 -0.088 0.000 0.857 343 R HN 0.787 nan 8.270 nan 0.000 0.435 344 H N -2.322 116.588 119.070 -0.268 0.000 2.518 344 H HA -0.133 4.518 4.556 0.158 0.000 0.289 344 H C 0.585 175.622 175.328 -0.485 0.000 1.051 344 H CA 0.987 56.732 56.048 -0.504 0.000 1.280 344 H CB 0.209 29.553 29.762 -0.697 0.000 1.380 344 H HN 0.372 nan 8.280 nan 0.000 0.566 345 Y N -0.416 120.029 120.300 0.242 0.000 2.531 345 Y HA 0.185 4.827 4.550 0.153 0.000 0.249 345 Y C 0.799 176.865 175.900 0.276 0.000 1.168 345 Y CA -0.472 57.775 58.100 0.245 0.000 1.226 345 Y CB 0.421 38.946 38.460 0.109 0.000 1.177 345 Y HN -0.086 nan 8.280 nan 0.000 0.527 346 R N 1.930 122.591 120.500 0.268 0.000 2.298 346 R HA 0.578 5.012 4.340 0.157 0.000 0.310 346 R C 0.085 176.219 176.300 -0.277 0.000 1.068 346 R CA -0.230 55.897 56.100 0.045 0.000 0.957 346 R CB 0.495 30.802 30.300 0.012 0.000 1.003 346 R HN 0.215 nan 8.270 nan 0.000 0.454 347 A N 6.239 128.757 122.820 -0.503 0.000 2.386 347 A HA 0.250 4.664 4.320 0.157 0.000 0.248 347 A C -1.606 175.454 177.584 -0.872 0.000 1.082 347 A CA -1.368 49.989 52.037 -1.132 0.000 0.789 347 A CB 0.212 18.863 19.000 -0.580 0.000 1.025 347 A HN 0.724 nan 8.150 nan 0.000 0.490 348 P HA -0.204 nan 4.420 nan 0.000 0.217 348 P C 1.072 178.179 177.300 -0.322 0.000 1.150 348 P CA 1.605 64.346 63.100 -0.598 0.000 0.832 348 P CB 0.019 31.437 31.700 -0.470 0.000 0.787 349 E N 0.374 120.426 120.200 -0.246 0.000 2.204 349 E HA -0.079 4.365 4.350 0.157 0.000 0.194 349 E C 1.877 178.463 176.600 -0.023 0.000 0.989 349 E CA 1.022 57.371 56.400 -0.085 0.000 0.824 349 E CB -1.383 28.310 29.700 -0.011 0.000 0.756 349 E HN 0.107 nan 8.360 nan 0.000 0.477 350 V N 1.974 121.836 119.914 -0.086 0.000 2.283 350 V HA -0.203 4.011 4.120 0.157 0.000 0.243 350 V C 2.662 178.733 176.094 -0.039 0.000 1.039 350 V CA 1.531 63.806 62.300 -0.042 0.000 1.016 350 V CB -0.483 31.228 31.823 -0.187 0.000 0.650 350 V HN 0.168 nan 8.190 nan 0.000 0.449 351 I N -0.109 120.383 120.570 -0.129 0.000 2.208 351 I HA -0.259 4.005 4.170 0.157 0.000 0.245 351 I C 1.978 178.125 176.117 0.050 0.000 1.097 351 I CA 1.735 62.982 61.300 -0.089 0.000 1.363 351 I CB -0.263 37.579 38.000 -0.263 0.000 1.051 351 I HN 0.257 nan 8.210 nan 0.000 0.413 352 L N 0.605 121.842 121.223 0.024 0.000 2.592 352 L HA 0.263 4.698 4.340 0.157 0.000 0.227 352 L C 1.211 178.131 176.870 0.084 0.000 1.127 352 L CA 0.080 54.983 54.840 0.106 0.000 0.884 352 L CB -0.178 41.911 42.059 0.051 0.000 1.065 352 L HN 0.341 nan 8.230 nan 0.000 0.457 353 A N 0.408 123.275 122.820 0.079 0.000 2.791 353 A HA -0.210 4.204 4.320 0.157 0.000 0.292 353 A C 0.952 178.568 177.584 0.053 0.000 1.487 353 A CA 0.760 52.848 52.037 0.085 0.000 0.760 353 A CB -2.076 16.972 19.000 0.080 0.000 1.031 353 A HN 0.446 nan 8.150 nan 0.000 0.503 354 L N -0.665 120.585 121.223 0.044 0.000 2.592 354 L HA 0.465 4.900 4.340 0.157 0.000 0.227 354 L C 1.306 178.178 176.870 0.004 0.000 1.127 354 L CA 0.667 55.516 54.840 0.016 0.000 0.884 354 L CB 0.047 42.109 42.059 0.006 0.000 1.065 354 L HN 1.627 nan 8.230 nan 0.000 0.457 355 G N 0.090 108.903 108.800 0.022 0.000 2.712 355 G HA2 -0.138 3.916 3.960 0.157 0.000 0.686 355 G HA3 -0.138 3.916 3.960 0.157 0.000 0.686 355 G C -1.212 173.724 174.900 0.060 0.000 1.181 355 G CA -0.404 44.661 45.100 -0.059 0.000 0.762 355 G HN 0.231 nan 8.290 nan 0.000 0.641 356 W N 0.884 122.173 121.300 -0.018 0.000 3.031 356 W HA 0.852 5.575 4.660 0.106 0.000 0.337 356 W C 0.130 176.686 176.519 0.063 0.000 1.187 356 W CA -0.604 56.750 57.345 0.014 0.000 1.166 356 W CB 1.238 30.711 29.460 0.021 0.000 1.437 356 W HN 1.684 nan 8.180 nan 0.000 0.551 357 S N 0.223 116.171 115.700 0.412 0.000 3.211 357 S HA 0.157 4.722 4.470 0.157 0.000 0.320 357 S C 0.550 175.297 174.600 0.245 0.000 1.225 357 S CA -0.410 57.961 58.200 0.286 0.000 1.044 357 S CB 1.534 64.759 63.200 0.042 0.000 1.410 357 S HN 0.410 nan 8.310 nan 0.000 0.640 358 Q N 1.474 121.274 119.800 0.000 0.000 2.152 358 Q HA 0.080 4.514 4.340 0.157 0.000 0.206 358 Q C -1.192 174.756 176.000 -0.087 0.000 0.985 358 Q CA 2.584 58.212 55.803 -0.292 0.000 0.863 358 Q CB -1.793 26.508 28.738 -0.730 0.000 0.904 358 Q HN 0.586 nan 8.270 nan 0.000 0.422 359 P HA -0.174 nan 4.420 nan 0.000 0.219 359 P C 1.084 178.484 177.300 0.166 0.000 1.146 359 P CA 1.326 64.492 63.100 0.110 0.000 0.808 359 P CB -0.324 31.441 31.700 0.107 0.000 0.779 360 C N -1.829 117.567 119.300 0.160 0.000 2.419 360 C HA -0.097 4.458 4.460 0.157 0.000 0.281 360 C C 2.131 177.219 174.990 0.163 0.000 1.336 360 C CA 0.621 59.717 59.018 0.130 0.000 1.770 360 C CB -1.769 25.993 27.740 0.037 0.000 1.929 360 C HN 0.132 nan 8.230 nan 0.000 0.509 361 D N 1.202 121.710 120.400 0.179 0.000 2.144 361 D HA -0.065 4.670 4.640 0.157 0.000 0.200 361 D C 2.426 178.828 176.300 0.170 0.000 0.978 361 D CA 1.388 55.500 54.000 0.186 0.000 0.833 361 D CB -0.212 40.780 40.800 0.321 0.000 0.961 361 D HN 0.476 nan 8.370 nan 0.000 0.470 362 V N 0.716 120.756 119.914 0.210 0.000 2.358 362 V HA -0.184 4.031 4.120 0.157 0.000 0.246 362 V C 2.197 178.369 176.094 0.130 0.000 1.047 362 V CA 1.168 63.558 62.300 0.149 0.000 1.035 362 V CB -0.464 31.453 31.823 0.156 0.000 0.658 362 V HN 0.387 nan 8.190 nan 0.000 0.452 363 W N 1.191 122.502 121.300 0.017 0.000 2.333 363 W HA -0.234 4.525 4.660 0.165 0.000 0.316 363 W C 2.583 179.112 176.519 0.018 0.000 1.215 363 W CA 2.272 59.618 57.345 0.003 0.000 1.278 363 W CB -0.522 28.939 29.460 0.001 0.000 1.154 363 W HN 0.323 nan 8.180 nan 0.000 0.486 364 S N 1.176 117.063 115.700 0.312 0.000 2.374 364 S HA -0.238 4.326 4.470 0.157 0.000 0.227 364 S C 1.803 176.425 174.600 0.037 0.000 1.037 364 S CA 1.939 60.274 58.200 0.224 0.000 1.024 364 S CB -0.626 62.661 63.200 0.145 0.000 0.861 364 S HN 0.280 nan 8.310 nan 0.000 0.456 365 I N 1.341 121.891 120.570 -0.034 0.000 2.226 365 I HA -0.151 4.113 4.170 0.157 0.000 0.245 365 I C 2.694 178.705 176.117 -0.177 0.000 1.100 365 I CA 1.146 62.378 61.300 -0.113 0.000 1.374 365 I CB -0.860 37.090 38.000 -0.083 0.000 1.057 365 I HN 0.374 nan 8.210 nan 0.000 0.413 366 G N 0.085 108.752 108.800 -0.222 0.000 2.440 366 G HA2 -0.254 3.800 3.960 0.157 0.000 0.218 366 G HA3 -0.254 3.800 3.960 0.157 0.000 0.218 366 G C 1.702 176.381 174.900 -0.368 0.000 1.154 366 G CA 1.048 45.937 45.100 -0.351 0.000 0.767 366 G HN 0.418 nan 8.290 nan 0.000 0.552 367 C N 0.322 119.447 119.300 -0.291 0.000 2.429 367 C HA 0.040 4.594 4.460 0.157 0.000 0.277 367 C C 2.828 177.756 174.990 -0.103 0.000 1.262 367 C CA 0.436 59.357 59.018 -0.162 0.000 1.733 367 C CB -1.015 26.767 27.740 0.069 0.000 2.010 367 C HN 0.477 nan 8.230 nan 0.000 0.483 368 I N 0.735 121.246 120.570 -0.098 0.000 2.163 368 I HA -0.230 4.034 4.170 0.157 0.000 0.243 368 I C 2.411 178.196 176.117 -0.554 0.000 1.085 368 I CA 1.601 62.708 61.300 -0.322 0.000 1.347 368 I CB -0.419 37.303 38.000 -0.463 0.000 1.044 368 I HN 0.342 nan 8.210 nan 0.000 0.408 369 L N 0.192 121.171 121.223 -0.406 0.000 2.083 369 L HA -0.211 4.223 4.340 0.157 0.000 0.209 369 L C 2.523 179.262 176.870 -0.219 0.000 1.083 369 L CA 1.406 56.078 54.840 -0.281 0.000 0.752 369 L CB -0.507 41.400 42.059 -0.253 0.000 0.899 369 L HN 0.241 nan 8.230 nan 0.000 0.433 370 I N -0.082 120.290 120.570 -0.330 0.000 2.179 370 I HA -0.280 3.984 4.170 0.157 0.000 0.242 370 I C 2.493 178.497 176.117 -0.188 0.000 1.088 370 I CA 1.383 62.478 61.300 -0.341 0.000 1.357 370 I CB -0.280 37.431 38.000 -0.481 0.000 1.051 370 I HN 0.277 nan 8.210 nan 0.000 0.409 371 E N -0.005 120.102 120.200 -0.155 0.000 2.118 371 E HA -0.236 4.208 4.350 0.157 0.000 0.195 371 E C 2.187 178.899 176.600 0.187 0.000 0.992 371 E CA 1.305 57.693 56.400 -0.020 0.000 0.804 371 E CB -0.151 29.610 29.700 0.101 0.000 0.741 371 E HN 0.471 nan 8.360 nan 0.000 0.458 372 Y N -0.651 119.733 120.300 0.141 0.000 2.224 372 Y HA -0.215 4.430 4.550 0.158 0.000 0.289 372 Y C 2.126 178.173 175.900 0.245 0.000 1.146 372 Y CA 0.661 58.946 58.100 0.309 0.000 1.182 372 Y CB -0.938 37.731 38.460 0.349 0.000 0.983 372 Y HN 0.180 nan 8.280 nan 0.000 0.524 373 Y N -0.334 120.072 120.300 0.176 0.000 2.263 373 Y HA -0.085 4.559 4.550 0.157 0.000 0.292 373 Y C 1.858 177.761 175.900 0.005 0.000 1.130 373 Y CA 1.451 59.604 58.100 0.090 0.000 1.179 373 Y CB -0.180 38.298 38.460 0.030 0.000 0.998 373 Y HN -0.011 nan 8.280 nan 0.000 0.532 374 L N -2.159 119.015 121.223 -0.082 0.000 2.470 374 L HA 0.294 4.728 4.340 0.157 0.000 0.219 374 L C 1.844 178.501 176.870 -0.356 0.000 1.071 374 L CA 0.684 55.279 54.840 -0.410 0.000 0.850 374 L CB -0.007 41.462 42.059 -0.984 0.000 1.040 374 L HN 0.309 nan 8.230 nan 0.000 0.475 375 G N 0.999 109.703 108.800 -0.161 0.000 2.176 375 G HA2 -0.297 3.757 3.960 0.157 0.000 0.253 375 G HA3 -0.297 3.757 3.960 0.157 0.000 0.253 375 G C 0.098 175.145 174.900 0.245 0.000 0.979 375 G CA 0.334 45.480 45.100 0.078 0.000 0.641 375 G HN 0.345 nan 8.290 nan 0.000 0.530 376 F N -1.671 118.346 119.950 0.112 0.000 2.668 376 F HA 0.807 5.428 4.527 0.156 0.000 0.309 376 F C -0.142 175.636 175.800 -0.036 0.000 1.117 376 F CA -0.892 57.143 58.000 0.058 0.000 0.951 376 F CB 0.927 39.931 39.000 0.006 0.000 1.323 376 F HN 0.165 nan 8.300 nan 0.000 0.451 377 T N 0.651 115.288 114.554 0.138 0.000 2.918 377 T HA 0.337 4.781 4.350 0.157 0.000 0.302 377 T C 0.970 175.565 174.700 -0.175 0.000 1.045 377 T CA 0.045 62.069 62.100 -0.126 0.000 1.114 377 T CB 1.011 69.709 68.868 -0.285 0.000 0.965 377 T HN 1.104 nan 8.240 nan 0.000 0.540 378 V N 2.410 122.007 119.914 -0.529 0.000 3.623 378 V HA 0.383 4.598 4.120 0.157 0.000 0.271 378 V C 0.079 175.739 176.094 -0.723 0.000 1.248 378 V CA 0.408 62.287 62.300 -0.702 0.000 1.156 378 V CB -0.916 30.238 31.823 -1.115 0.000 0.870 378 V HN 0.692 nan 8.190 nan 0.000 0.453 379 F N 2.868 122.630 119.950 -0.313 0.000 2.530 379 F HA 0.495 5.119 4.527 0.162 0.000 0.318 379 F C -2.374 173.050 175.800 -0.627 0.000 1.356 379 F CA -3.381 54.389 58.000 -0.382 0.000 1.135 379 F CB 0.871 39.638 39.000 -0.388 0.000 1.315 379 F HN 0.075 nan 8.300 nan 0.000 0.549 380 P HA 0.108 nan 4.420 nan 0.000 0.244 380 P C 0.020 177.305 177.300 -0.025 0.000 1.769 380 P CA 0.480 63.433 63.100 -0.245 0.000 1.102 380 P CB 0.859 32.541 31.700 -0.029 0.000 1.937 381 T N 0.997 115.455 114.554 -0.161 0.000 2.868 381 T HA 0.334 4.778 4.350 0.157 0.000 0.306 381 T C -0.351 174.173 174.700 -0.293 0.000 1.224 381 T CA -0.410 61.663 62.100 -0.045 0.000 1.012 381 T CB 1.149 70.024 68.868 0.011 0.000 1.221 381 T HN 0.282 nan 8.240 nan 0.000 0.499 382 H N 1.685 120.831 119.070 0.126 0.000 2.575 382 H HA 0.330 4.979 4.556 0.155 0.000 0.256 382 H C -0.892 174.479 175.328 0.072 0.000 1.162 382 H CA -0.316 55.778 56.048 0.078 0.000 0.969 382 H CB 0.639 30.436 29.762 0.059 0.000 1.796 382 H HN 0.553 nan 8.280 nan 0.000 0.607 383 D N -0.709 119.773 120.400 0.137 0.000 2.896 383 D HA 0.224 4.958 4.640 0.157 0.000 0.241 383 D C 0.628 176.978 176.300 0.084 0.000 1.188 383 D CA -0.430 53.651 54.000 0.134 0.000 0.879 383 D CB 1.886 42.791 40.800 0.175 0.000 1.553 383 D HN -0.186 nan 8.370 nan 0.000 0.515 384 S N 2.616 118.355 115.700 0.064 0.000 2.356 384 S HA -0.140 4.424 4.470 0.157 0.000 0.223 384 S C 1.638 176.063 174.600 -0.291 0.000 1.032 384 S CA 0.860 59.017 58.200 -0.071 0.000 1.005 384 S CB -0.094 63.081 63.200 -0.042 0.000 0.867 384 S HN 0.561 nan 8.310 nan 0.000 0.449 385 K N 1.201 121.488 120.400 -0.188 0.000 2.097 385 K HA -0.107 4.307 4.320 0.157 0.000 0.205 385 K C 2.222 178.662 176.600 -0.266 0.000 1.050 385 K CA 1.345 57.484 56.287 -0.246 0.000 0.938 385 K CB -0.103 32.483 32.500 0.143 0.000 0.718 385 K HN 0.399 nan 8.250 nan 0.000 0.442 386 E N -0.353 119.808 120.200 -0.066 0.000 2.110 386 E HA -0.262 4.182 4.350 0.157 0.000 0.193 386 E C 1.881 178.346 176.600 -0.225 0.000 0.988 386 E CA 1.282 57.572 56.400 -0.184 0.000 0.804 386 E CB -0.112 29.721 29.700 0.222 0.000 0.745 386 E HN 0.496 nan 8.360 nan 0.000 0.458 387 H N 0.040 118.964 119.070 -0.244 0.000 2.319 387 H HA -0.130 4.519 4.556 0.154 0.000 0.299 387 H C 2.249 177.359 175.328 -0.364 0.000 1.092 387 H CA 1.445 57.327 56.048 -0.277 0.000 1.302 387 H CB 0.067 29.660 29.762 -0.281 0.000 1.373 387 H HN 0.177 nan 8.280 nan 0.000 0.497 388 L N 0.118 121.123 121.223 -0.364 0.000 2.083 388 L HA -0.175 4.259 4.340 0.157 0.000 0.209 388 L C 3.010 179.652 176.870 -0.380 0.000 1.083 388 L CA 0.845 55.435 54.840 -0.417 0.000 0.752 388 L CB -0.493 41.264 42.059 -0.504 0.000 0.899 388 L HN 0.385 nan 8.230 nan 0.000 0.433 389 A N -0.145 122.312 122.820 -0.604 0.000 1.902 389 A HA -0.236 4.178 4.320 0.157 0.000 0.217 389 A C 2.319 179.679 177.584 -0.374 0.000 1.181 389 A CA 1.817 53.386 52.037 -0.779 0.000 0.623 389 A CB -0.467 17.430 19.000 -1.840 0.000 0.818 389 A HN 0.346 nan 8.150 nan 0.000 0.443 390 M N -1.295 118.177 119.600 -0.212 0.000 2.117 390 M HA -0.144 4.430 4.480 0.157 0.000 0.262 390 M C 2.413 178.841 176.300 0.213 0.000 1.065 390 M CA 1.681 57.013 55.300 0.053 0.000 1.114 390 M CB -0.455 32.283 32.600 0.230 0.000 1.361 390 M HN 0.422 nan 8.290 nan 0.000 0.408 391 M N -0.349 119.353 119.600 0.171 0.000 2.108 391 M HA -0.230 4.344 4.480 0.157 0.000 0.261 391 M C 1.938 178.393 176.300 0.259 0.000 1.066 391 M CA 1.699 57.165 55.300 0.276 0.000 1.107 391 M CB -0.610 32.092 32.600 0.170 0.000 1.356 391 M HN 0.260 nan 8.290 nan 0.000 0.406 392 E N -0.143 120.133 120.200 0.126 0.000 2.085 392 E HA -0.237 4.207 4.350 0.157 0.000 0.194 392 E C 2.084 178.745 176.600 0.102 0.000 0.994 392 E CA 1.178 57.644 56.400 0.110 0.000 0.801 392 E CB -0.170 29.522 29.700 -0.014 0.000 0.743 392 E HN 0.405 nan 8.360 nan 0.000 0.453 393 R N 0.588 121.128 120.500 0.067 0.000 2.115 393 R HA -0.065 4.369 4.340 0.157 0.000 0.230 393 R C 2.155 178.519 176.300 0.106 0.000 1.111 393 R CA 0.895 57.038 56.100 0.070 0.000 0.976 393 R CB 0.033 30.359 30.300 0.044 0.000 0.870 393 R HN 0.126 nan 8.270 nan 0.000 0.445 394 I N -0.389 120.270 120.570 0.148 0.000 2.480 394 I HA -0.127 4.137 4.170 0.157 0.000 0.251 394 I C 1.407 177.593 176.117 0.116 0.000 1.124 394 I CA 0.870 62.261 61.300 0.153 0.000 1.444 394 I CB 0.236 38.322 38.000 0.144 0.000 1.098 394 I HN 0.155 nan 8.210 nan 0.000 0.428 395 L N -0.409 120.890 121.223 0.127 0.000 2.817 395 L HA 0.457 4.891 4.340 0.157 0.000 0.248 395 L C 0.803 177.769 176.870 0.159 0.000 1.133 395 L CA -0.047 54.833 54.840 0.067 0.000 0.935 395 L CB 0.407 42.404 42.059 -0.104 0.000 1.266 395 L HN 0.341 nan 8.230 nan 0.000 0.535 396 G N 1.077 109.997 108.800 0.201 0.000 2.655 396 G HA2 -0.136 3.918 3.960 0.157 0.000 0.680 396 G HA3 -0.136 3.918 3.960 0.157 0.000 0.680 396 G C -2.916 172.136 174.900 0.254 0.000 1.302 396 G CA -1.022 44.197 45.100 0.199 0.000 0.872 396 G HN -0.091 nan 8.290 nan 0.000 0.540 397 P HA 0.374 nan 4.420 nan 0.000 0.269 397 P C 0.528 177.769 177.300 -0.098 0.000 1.209 397 P CA -0.177 62.949 63.100 0.043 0.000 0.776 397 P CB 0.503 32.222 31.700 0.031 0.000 0.876 398 L N 4.208 125.235 121.223 -0.327 0.000 2.461 398 L HA 0.145 4.579 4.340 0.157 0.000 0.272 398 L C -1.681 174.966 176.870 -0.371 0.000 1.197 398 L CA -1.515 52.923 54.840 -0.669 0.000 0.836 398 L CB -0.695 41.078 42.059 -0.477 0.000 1.105 398 L HN 0.276 nan 8.230 nan 0.000 0.477 399 P HA 0.053 nan 4.420 nan 0.000 0.265 399 P C 0.422 177.552 177.300 -0.283 0.000 1.193 399 P CA 0.064 63.015 63.100 -0.249 0.000 0.765 399 P CB 0.643 32.135 31.700 -0.347 0.000 0.823 400 K N 3.200 123.526 120.400 -0.123 0.000 2.113 400 K HA -0.237 4.177 4.320 0.157 0.000 0.208 400 K C 1.844 178.370 176.600 -0.123 0.000 1.047 400 K CA 2.350 58.575 56.287 -0.104 0.000 0.928 400 K CB -2.084 30.402 32.500 -0.024 0.000 0.716 400 K HN 0.855 nan 8.250 nan 0.000 0.446 401 H N -0.868 118.155 119.070 -0.079 0.000 2.423 401 H HA 0.060 4.709 4.556 0.156 0.000 0.297 401 H C 2.097 177.366 175.328 -0.098 0.000 1.075 401 H CA 1.474 57.477 56.048 -0.075 0.000 1.342 401 H CB -0.308 29.425 29.762 -0.047 0.000 1.395 401 H HN 0.474 nan 8.280 nan 0.000 0.530 402 M N 0.488 119.729 119.600 -0.597 0.000 2.156 402 M HA -0.016 4.558 4.480 0.157 0.000 0.264 402 M C 2.521 178.632 176.300 -0.315 0.000 1.067 402 M CA 1.268 56.328 55.300 -0.400 0.000 1.131 402 M CB -0.048 32.272 32.600 -0.467 0.000 1.368 402 M HN 0.165 nan 8.290 nan 0.000 0.416 403 I N -0.313 120.027 120.570 -0.384 0.000 2.315 403 I HA -0.265 3.999 4.170 0.157 0.000 0.248 403 I C 2.767 178.636 176.117 -0.413 0.000 1.117 403 I CA 1.023 61.985 61.300 -0.563 0.000 1.404 403 I CB -0.540 37.121 38.000 -0.566 0.000 1.071 403 I HN 0.405 nan 8.210 nan 0.000 0.419 404 Q N 1.197 120.852 119.800 -0.242 0.000 2.084 404 Q HA -0.240 4.194 4.340 0.157 0.000 0.202 404 Q C 2.370 178.297 176.000 -0.121 0.000 0.978 404 Q CA 1.917 57.633 55.803 -0.146 0.000 0.844 404 Q CB 0.001 28.697 28.738 -0.070 0.000 0.898 404 Q HN 0.283 nan 8.270 nan 0.000 0.426 405 K N -0.109 120.227 120.400 -0.107 0.000 2.243 405 K HA 0.009 4.423 4.320 0.157 0.000 0.201 405 K C 0.941 177.499 176.600 -0.071 0.000 1.051 405 K CA 0.792 57.040 56.287 -0.065 0.000 0.970 405 K CB -0.519 31.965 32.500 -0.027 0.000 0.755 405 K HN 0.437 nan 8.250 nan 0.000 0.465 406 T N 1.193 115.683 114.554 -0.106 0.000 2.916 406 T HA 0.066 4.510 4.350 0.157 0.000 0.303 406 T C 1.291 175.972 174.700 -0.031 0.000 1.025 406 T CA -0.147 61.919 62.100 -0.056 0.000 1.142 406 T CB 0.667 69.516 68.868 -0.031 0.000 0.947 406 T HN 0.571 nan 8.240 nan 0.000 0.544 407 R N 3.053 123.552 120.500 -0.001 0.000 2.276 407 R HA 0.100 4.534 4.340 0.157 0.000 0.203 407 R C 0.443 176.750 176.300 0.011 0.000 1.017 407 R CA 0.368 56.468 56.100 0.001 0.000 1.010 407 R CB 0.072 30.373 30.300 0.000 0.000 0.900 407 R HN 0.263 nan 8.270 nan 0.000 0.469 408 K N 1.977 122.409 120.400 0.053 0.000 2.737 408 K HA 0.106 4.520 4.320 0.157 0.000 0.251 408 K C 0.416 177.068 176.600 0.087 0.000 1.280 408 K CA -0.068 56.230 56.287 0.018 0.000 1.219 408 K CB 0.336 32.916 32.500 0.133 0.000 1.587 408 K HN 0.133 nan 8.250 nan 0.000 0.279 409 R N 0.818 121.350 120.500 0.053 0.000 2.193 409 R HA -0.134 4.301 4.340 0.157 0.000 0.229 409 R C 1.735 178.084 176.300 0.082 0.000 1.110 409 R CA 0.803 56.978 56.100 0.125 0.000 0.988 409 R CB -0.114 30.212 30.300 0.043 0.000 0.871 409 R HN 0.506 nan 8.270 nan 0.000 0.458 410 K N -0.494 119.836 120.400 -0.117 0.000 2.218 410 K HA -0.175 4.239 4.320 0.157 0.000 0.205 410 K C 0.951 177.449 176.600 -0.170 0.000 1.046 410 K CA 1.471 57.637 56.287 -0.201 0.000 0.933 410 K CB -0.331 31.948 32.500 -0.367 0.000 0.728 410 K HN 0.163 nan 8.250 nan 0.000 0.454 411 Y N 0.081 120.341 120.300 -0.067 0.000 2.523 411 Y HA 0.255 4.896 4.550 0.151 0.000 0.279 411 Y C 0.281 175.806 175.900 -0.625 0.000 1.139 411 Y CA -0.470 57.392 58.100 -0.396 0.000 1.296 411 Y CB 0.053 38.097 38.460 -0.693 0.000 1.045 411 Y HN -0.110 nan 8.280 nan 0.000 0.538 412 F N -1.525 118.517 119.950 0.154 0.000 2.546 412 F HA 0.417 5.035 4.527 0.152 0.000 0.320 412 F C -0.261 175.613 175.800 0.123 0.000 1.076 412 F CA -1.500 56.575 58.000 0.126 0.000 0.928 412 F CB 1.190 40.235 39.000 0.075 0.000 1.189 412 F HN -0.247 nan 8.300 nan 0.000 0.465 413 H N 3.192 122.375 119.070 0.189 0.000 2.595 413 H HA 0.386 5.036 4.556 0.156 0.000 0.313 413 H C 0.405 175.791 175.328 0.097 0.000 1.023 413 H CA -0.274 55.801 56.048 0.045 0.000 1.218 413 H CB -0.176 29.624 29.762 0.063 0.000 1.403 413 H HN 0.613 nan 8.280 nan 0.000 0.477 414 H N 2.174 121.170 119.070 -0.123 0.000 1.452 414 H HA -0.272 4.379 4.556 0.158 0.000 0.090 414 H C 0.494 175.817 175.328 -0.008 0.000 0.836 414 H CA 1.753 57.733 56.048 -0.114 0.000 1.901 414 H CB -0.991 28.637 29.762 -0.224 0.000 2.257 414 H HN 0.809 nan 8.280 nan 0.000 0.961 415 D N 2.006 122.489 120.400 0.138 0.000 2.395 415 D HA 0.171 4.905 4.640 0.157 0.000 0.226 415 D C 0.561 176.930 176.300 0.116 0.000 1.146 415 D CA 0.375 54.404 54.000 0.048 0.000 0.830 415 D CB 0.006 40.808 40.800 0.003 0.000 0.958 415 D HN 0.480 nan 8.370 nan 0.000 0.501 416 R N -1.084 119.566 120.500 0.250 0.000 2.771 416 R HA 0.543 4.978 4.340 0.157 0.000 0.274 416 R C -0.610 175.934 176.300 0.408 0.000 0.987 416 R CA -1.134 55.141 56.100 0.292 0.000 0.908 416 R CB -0.136 30.284 30.300 0.200 0.000 1.213 416 R HN 0.047 nan 8.270 nan 0.000 0.468 417 L N 1.724 123.114 121.223 0.279 0.000 2.540 417 L HA 0.185 4.619 4.340 0.157 0.000 0.276 417 L C 0.203 177.159 176.870 0.144 0.000 1.212 417 L CA 0.697 55.558 54.840 0.034 0.000 0.893 417 L CB 0.383 42.396 42.059 -0.077 0.000 1.138 417 L HN 0.909 nan 8.230 nan 0.000 0.491 418 D N 5.927 126.387 120.400 0.099 0.000 2.508 418 D HA 0.054 4.788 4.640 0.157 0.000 0.224 418 D C -1.336 175.098 176.300 0.222 0.000 1.171 418 D CA 0.219 54.313 54.000 0.156 0.000 1.006 418 D CB -0.244 40.618 40.800 0.102 0.000 1.073 418 D HN 0.421 nan 8.370 nan 0.000 0.513 419 W N 3.631 124.920 121.300 -0.018 0.000 2.900 419 W HA 0.224 4.978 4.660 0.156 0.000 0.336 419 W C -1.382 175.120 176.519 -0.029 0.000 1.064 419 W CA -0.854 56.474 57.345 -0.028 0.000 1.237 419 W CB 1.745 31.184 29.460 -0.035 0.000 1.391 419 W HN 0.074 nan 8.180 nan 0.000 0.468 420 D N 3.272 123.282 120.400 -0.649 0.000 2.396 420 D HA 0.046 4.781 4.640 0.157 0.000 0.225 420 D C 0.925 176.827 176.300 -0.663 0.000 1.121 420 D CA 0.247 53.958 54.000 -0.482 0.000 0.853 420 D CB 1.659 42.242 40.800 -0.362 0.000 1.043 420 D HN 0.375 nan 8.370 nan 0.000 0.500 421 E N 2.663 122.600 120.200 -0.438 0.000 2.265 421 E HA -0.156 4.288 4.350 0.157 0.000 0.196 421 E C 0.899 177.254 176.600 -0.408 0.000 0.996 421 E CA 1.146 57.327 56.400 -0.365 0.000 0.832 421 E CB -0.151 29.301 29.700 -0.413 0.000 0.756 421 E HN 0.559 nan 8.360 nan 0.000 0.491 422 H N -0.559 118.455 119.070 -0.094 0.000 2.551 422 H HA 0.292 4.942 4.556 0.157 0.000 0.271 422 H C 1.318 176.595 175.328 -0.084 0.000 0.984 422 H CA 0.652 56.664 56.048 -0.060 0.000 1.164 422 H CB -0.066 29.670 29.762 -0.044 0.000 1.437 422 H HN 0.337 nan 8.280 nan 0.000 0.550 423 S N -0.122 115.526 115.700 -0.086 0.000 2.617 423 S HA 0.018 4.582 4.470 0.157 0.000 0.259 423 S C 1.905 176.471 174.600 -0.056 0.000 1.301 423 S CA 0.097 58.233 58.200 -0.106 0.000 0.984 423 S CB 1.733 64.796 63.200 -0.229 0.000 0.954 423 S HN 0.220 nan 8.310 nan 0.000 0.572 424 S N 0.946 116.624 115.700 -0.037 0.000 2.359 424 S HA -0.159 4.405 4.470 0.157 0.000 0.224 424 S C 2.083 176.723 174.600 0.066 0.000 1.035 424 S CA 1.531 59.736 58.200 0.009 0.000 1.018 424 S CB -1.351 61.843 63.200 -0.009 0.000 0.876 424 S HN 0.998 nan 8.310 nan 0.000 0.448 425 A N 0.788 123.632 122.820 0.040 0.000 1.902 425 A HA 0.141 4.555 4.320 0.157 0.000 0.217 425 A C 2.401 180.150 177.584 0.276 0.000 1.181 425 A CA 1.818 53.971 52.037 0.192 0.000 0.623 425 A CB -1.709 17.366 19.000 0.125 0.000 0.818 425 A HN 0.667 nan 8.150 nan 0.000 0.443 426 G N -0.522 108.264 108.800 -0.024 0.000 2.418 426 G HA2 -0.237 3.817 3.960 0.157 0.000 0.217 426 G HA3 -0.237 3.817 3.960 0.157 0.000 0.217 426 G C 1.774 176.773 174.900 0.166 0.000 1.158 426 G CA 0.904 46.038 45.100 0.056 0.000 0.771 426 G HN 0.568 nan 8.290 nan 0.000 0.545 427 R N -1.120 119.453 120.500 0.121 0.000 2.096 427 R HA -0.076 4.359 4.340 0.157 0.000 0.235 427 R C 2.319 178.735 176.300 0.193 0.000 1.127 427 R CA 1.285 57.467 56.100 0.137 0.000 0.968 427 R CB -0.541 29.826 30.300 0.113 0.000 0.861 427 R HN 0.491 nan 8.270 nan 0.000 0.440 428 Y N 1.502 121.858 120.300 0.094 0.000 2.114 428 Y HA -0.204 4.439 4.550 0.155 0.000 0.284 428 Y C 2.087 178.057 175.900 0.117 0.000 1.143 428 Y CA 1.107 59.263 58.100 0.093 0.000 1.135 428 Y CB -0.560 37.958 38.460 0.098 0.000 0.980 428 Y HN -0.262 nan 8.280 nan 0.000 0.499 429 V N -0.296 119.626 119.914 0.012 0.000 2.287 429 V HA -0.330 3.884 4.120 0.157 0.000 0.248 429 V C 2.501 178.582 176.094 -0.022 0.000 1.053 429 V CA 2.246 64.501 62.300 -0.076 0.000 1.027 429 V CB -1.112 30.800 31.823 0.150 0.000 0.646 429 V HN 0.436 nan 8.190 nan 0.000 0.447 430 S N -0.416 115.326 115.700 0.068 0.000 2.383 430 S HA -0.237 4.327 4.470 0.157 0.000 0.229 430 S C 2.386 176.996 174.600 0.017 0.000 1.030 430 S CA 1.997 60.229 58.200 0.053 0.000 1.002 430 S CB -0.474 62.771 63.200 0.076 0.000 0.829 430 S HN 0.751 nan 8.310 nan 0.000 0.467 431 R N 0.908 121.416 120.500 0.014 0.000 2.062 431 R HA 0.377 4.811 4.340 0.157 0.000 0.226 431 R C 2.344 178.621 176.300 -0.038 0.000 1.125 431 R CA 1.481 57.585 56.100 0.006 0.000 0.966 431 R CB -1.401 28.932 30.300 0.055 0.000 0.861 431 R HN 0.462 nan 8.270 nan 0.000 0.433 432 A N -0.919 121.831 122.820 -0.116 0.000 2.072 432 A HA 0.250 4.664 4.320 0.157 0.000 0.216 432 A C 0.899 178.470 177.584 -0.022 0.000 1.156 432 A CA 0.863 52.816 52.037 -0.140 0.000 0.701 432 A CB -0.285 18.462 19.000 -0.422 0.000 0.816 432 A HN 0.569 nan 8.150 nan 0.000 0.458 433 C N -0.037 119.252 119.300 -0.019 0.000 2.529 433 C HA 0.756 5.310 4.460 0.157 0.000 0.329 433 C C -0.086 174.927 174.990 0.038 0.000 1.194 433 C CA -0.840 58.225 59.018 0.079 0.000 1.779 433 C CB 1.409 29.176 27.740 0.046 0.000 2.322 433 C HN 0.666 nan 8.230 nan 0.000 0.500 434 K N 0.605 121.047 120.400 0.069 0.000 2.607 434 K HA 0.516 4.930 4.320 0.157 0.000 0.287 434 K C -3.461 173.171 176.600 0.053 0.000 0.996 434 K CA -1.472 54.793 56.287 -0.036 0.000 0.876 434 K CB 0.621 32.986 32.500 -0.225 0.000 1.496 434 K HN 0.158 nan 8.250 nan 0.000 0.415 435 P HA -0.096 nan 4.420 nan 0.000 0.264 435 P C 0.739 178.128 177.300 0.148 0.000 1.183 435 P CA -0.292 62.853 63.100 0.074 0.000 0.763 435 P CB 0.352 32.070 31.700 0.031 0.000 0.807 436 L N 4.907 126.249 121.223 0.199 0.000 1.997 436 L HA -0.298 4.136 4.340 0.157 0.000 0.216 436 L C 2.123 179.219 176.870 0.376 0.000 1.074 436 L CA 2.188 57.212 54.840 0.308 0.000 0.763 436 L CB -0.995 41.141 42.059 0.129 0.000 0.890 436 L HN 0.092 nan 8.230 nan 0.000 0.434 437 K N -0.493 120.018 120.400 0.185 0.000 2.360 437 K HA -0.097 4.317 4.320 0.157 0.000 0.201 437 K C 1.831 178.382 176.600 -0.082 0.000 1.046 437 K CA 1.272 57.575 56.287 0.025 0.000 0.945 437 K CB -0.675 31.817 32.500 -0.013 0.000 0.750 437 K HN 0.660 nan 8.250 nan 0.000 0.464 438 E N -0.805 119.367 120.200 -0.047 0.000 2.478 438 E HA -0.017 4.427 4.350 0.157 0.000 0.198 438 E C 0.969 177.456 176.600 -0.189 0.000 1.046 438 E CA 0.584 56.892 56.400 -0.153 0.000 0.870 438 E CB -0.158 29.411 29.700 -0.219 0.000 0.818 438 E HN 0.460 nan 8.360 nan 0.000 0.527 439 F N 0.474 120.427 119.950 0.005 0.000 2.780 439 F HA 0.108 4.730 4.527 0.158 0.000 0.299 439 F C 1.063 176.905 175.800 0.069 0.000 1.146 439 F CA 0.144 58.201 58.000 0.095 0.000 1.428 439 F CB -0.048 39.070 39.000 0.198 0.000 1.115 439 F HN -0.108 nan 8.300 nan 0.000 0.583 440 M N 0.705 120.241 119.600 -0.108 0.000 2.251 440 M HA -0.060 4.514 4.480 0.157 0.000 0.343 440 M C 1.071 177.400 176.300 0.048 0.000 1.245 440 M CA 0.468 55.622 55.300 -0.244 0.000 1.061 440 M CB 0.634 32.881 32.600 -0.588 0.000 1.723 440 M HN 0.140 nan 8.290 nan 0.000 0.449 441 L N 0.975 122.330 121.223 0.220 0.000 2.529 441 L HA 0.151 4.585 4.340 0.157 0.000 0.223 441 L C 0.737 177.554 176.870 -0.087 0.000 1.113 441 L CA 0.101 54.981 54.840 0.067 0.000 0.861 441 L CB 0.175 42.246 42.059 0.019 0.000 1.012 441 L HN 0.786 nan 8.230 nan 0.000 0.461 442 S N -1.564 114.013 115.700 -0.206 0.000 2.552 442 S HA 0.245 4.810 4.470 0.157 0.000 0.272 442 S C -0.475 173.945 174.600 -0.300 0.000 1.150 442 S CA -0.639 57.341 58.200 -0.365 0.000 0.849 442 S CB 1.448 64.209 63.200 -0.732 0.000 1.113 442 S HN 0.025 nan 8.310 nan 0.000 0.458 443 Q N 1.603 121.288 119.800 -0.193 0.000 2.280 443 Q HA 0.181 4.615 4.340 0.157 0.000 0.201 443 Q C -0.145 175.818 176.000 -0.061 0.000 0.890 443 Q CA -0.036 55.699 55.803 -0.112 0.000 0.947 443 Q CB -0.409 28.281 28.738 -0.081 0.000 1.081 443 Q HN 0.796 nan 8.270 nan 0.000 0.502 444 D N 0.076 120.427 120.400 -0.082 0.000 2.478 444 D HA -0.094 4.640 4.640 0.157 0.000 0.234 444 D C 1.245 177.612 176.300 0.113 0.000 1.154 444 D CA 0.116 54.132 54.000 0.027 0.000 0.874 444 D CB 1.110 41.953 40.800 0.071 0.000 1.198 444 D HN -0.130 nan 8.370 nan 0.000 0.455 445 V N 3.119 123.093 119.914 0.100 0.000 2.469 445 V HA -0.175 4.039 4.120 0.157 0.000 0.251 445 V C 1.753 177.941 176.094 0.156 0.000 1.064 445 V CA 1.776 64.138 62.300 0.104 0.000 1.066 445 V CB -0.508 31.359 31.823 0.074 0.000 0.667 445 V HN 0.568 nan 8.190 nan 0.000 0.461 446 E N -0.704 119.619 120.200 0.205 0.000 2.150 446 E HA -0.168 4.276 4.350 0.157 0.000 0.193 446 E C 2.033 178.767 176.600 0.225 0.000 0.985 446 E CA 1.368 57.908 56.400 0.234 0.000 0.814 446 E CB -0.367 29.460 29.700 0.213 0.000 0.752 446 E HN 0.782 nan 8.360 nan 0.000 0.466 447 H N 0.367 119.518 119.070 0.134 0.000 2.395 447 H HA -0.008 4.643 4.556 0.157 0.000 0.299 447 H C 1.903 177.249 175.328 0.030 0.000 1.070 447 H CA 0.787 56.895 56.048 0.100 0.000 1.356 447 H CB 0.404 30.219 29.762 0.088 0.000 1.401 447 H HN 0.152 nan 8.280 nan 0.000 0.524 448 E N 1.227 121.516 120.200 0.148 0.000 2.085 448 E HA -0.148 4.296 4.350 0.157 0.000 0.194 448 E C 2.306 178.959 176.600 0.088 0.000 0.994 448 E CA 0.613 57.062 56.400 0.082 0.000 0.801 448 E CB -0.144 29.592 29.700 0.060 0.000 0.743 448 E HN 0.474 nan 8.360 nan 0.000 0.453 449 R N 0.363 120.929 120.500 0.110 0.000 2.073 449 R HA -0.135 4.299 4.340 0.157 0.000 0.234 449 R C 2.535 178.789 176.300 -0.077 0.000 1.134 449 R CA 1.034 57.225 56.100 0.153 0.000 0.952 449 R CB -0.491 29.975 30.300 0.277 0.000 0.850 449 R HN 0.090 nan 8.270 nan 0.000 0.433 450 L N 0.156 121.126 121.223 -0.421 0.000 2.012 450 L HA -0.137 4.297 4.340 0.157 0.000 0.210 450 L C 1.815 178.328 176.870 -0.594 0.000 1.073 450 L CA 1.791 56.003 54.840 -1.046 0.000 0.748 450 L CB -0.522 40.915 42.059 -1.036 0.000 0.891 450 L HN 0.001 nan 8.230 nan 0.000 0.431 451 F N 0.109 119.792 119.950 -0.445 0.000 2.293 451 F HA -0.131 4.491 4.527 0.158 0.000 0.300 451 F C 2.297 177.951 175.800 -0.244 0.000 1.086 451 F CA 1.505 59.300 58.000 -0.341 0.000 1.375 451 F CB -0.738 38.110 39.000 -0.253 0.000 1.045 451 F HN 0.316 nan 8.300 nan 0.000 0.516 452 D N -0.138 120.246 120.400 -0.026 0.000 2.117 452 D HA -0.174 4.560 4.640 0.157 0.000 0.198 452 D C 2.192 178.421 176.300 -0.119 0.000 0.982 452 D CA 0.804 54.814 54.000 0.017 0.000 0.828 452 D CB -0.048 40.852 40.800 0.167 0.000 0.967 452 D HN 0.127 nan 8.370 nan 0.000 0.464 453 L N 0.402 121.379 121.223 -0.411 0.000 2.027 453 L HA -0.004 4.431 4.340 0.157 0.000 0.206 453 L C 2.053 178.663 176.870 -0.432 0.000 1.074 453 L CA 1.462 55.902 54.840 -0.667 0.000 0.745 453 L CB -0.571 40.905 42.059 -0.973 0.000 0.898 453 L HN 0.200 nan 8.230 nan 0.000 0.433 454 I N -0.979 119.294 120.570 -0.494 0.000 2.163 454 I HA -0.373 3.891 4.170 0.157 0.000 0.243 454 I C 2.737 178.623 176.117 -0.386 0.000 1.085 454 I CA 1.680 62.680 61.300 -0.500 0.000 1.347 454 I CB -0.651 36.910 38.000 -0.730 0.000 1.044 454 I HN 0.380 nan 8.210 nan 0.000 0.408 455 Q N 1.064 120.690 119.800 -0.290 0.000 2.124 455 Q HA -0.233 4.201 4.340 0.157 0.000 0.202 455 Q C 2.192 178.098 176.000 -0.158 0.000 0.977 455 Q CA 1.794 57.480 55.803 -0.196 0.000 0.850 455 Q CB -0.258 28.423 28.738 -0.094 0.000 0.901 455 Q HN 0.564 nan 8.270 nan 0.000 0.429 456 K N -0.489 119.834 120.400 -0.128 0.000 2.097 456 K HA 0.037 4.451 4.320 0.157 0.000 0.205 456 K C 2.267 178.823 176.600 -0.074 0.000 1.050 456 K CA 1.683 57.932 56.287 -0.064 0.000 0.938 456 K CB -0.174 32.315 32.500 -0.018 0.000 0.718 456 K HN 0.386 nan 8.250 nan 0.000 0.442 457 M N 0.439 119.950 119.600 -0.149 0.000 2.319 457 M HA -0.076 4.498 4.480 0.157 0.000 0.265 457 M C 1.172 177.355 176.300 -0.194 0.000 1.068 457 M CA 1.213 56.428 55.300 -0.141 0.000 1.118 457 M CB 0.099 32.578 32.600 -0.201 0.000 1.395 457 M HN 0.063 nan 8.290 nan 0.000 0.435 458 L N 0.279 121.295 121.223 -0.345 0.000 2.783 458 L HA 0.148 4.582 4.340 0.157 0.000 0.236 458 L C 0.391 177.152 176.870 -0.182 0.000 1.225 458 L CA -0.490 53.996 54.840 -0.589 0.000 1.026 458 L CB -0.582 40.985 42.059 -0.820 0.000 1.314 458 L HN 0.098 nan 8.230 nan 0.000 0.489 459 E N -0.044 120.156 120.200 0.001 0.000 2.417 459 E HA -0.109 4.335 4.350 0.157 0.000 0.261 459 E C 0.576 177.330 176.600 0.257 0.000 1.000 459 E CA 0.307 56.760 56.400 0.088 0.000 0.919 459 E CB 0.482 30.243 29.700 0.102 0.000 0.955 459 E HN 0.136 nan 8.360 nan 0.000 0.455 460 Y N 2.258 122.703 120.300 0.242 0.000 2.145 460 Y HA -0.135 4.508 4.550 0.155 0.000 0.286 460 Y C 1.161 177.111 175.900 0.082 0.000 1.145 460 Y CA 1.847 60.042 58.100 0.158 0.000 1.148 460 Y CB -0.104 38.392 38.460 0.061 0.000 0.981 460 Y HN 0.576 nan 8.280 nan 0.000 0.507 461 D N 1.752 122.321 120.400 0.282 0.000 2.339 461 D HA 0.004 4.738 4.640 0.157 0.000 0.256 461 D C -1.850 174.553 176.300 0.172 0.000 1.214 461 D CA -1.571 52.562 54.000 0.222 0.000 0.877 461 D CB 1.459 42.421 40.800 0.270 0.000 1.111 461 D HN 0.099 nan 8.370 nan 0.000 0.478 462 P HA -0.080 nan 4.420 nan 0.000 0.226 462 P C 0.931 178.289 177.300 0.098 0.000 1.153 462 P CA 0.514 63.685 63.100 0.118 0.000 0.777 462 P CB 0.288 32.044 31.700 0.093 0.000 0.794 463 A N 1.066 123.938 122.820 0.087 0.000 1.872 463 A HA -0.107 4.307 4.320 0.157 0.000 0.214 463 A C 2.230 179.854 177.584 0.066 0.000 1.187 463 A CA 1.285 53.358 52.037 0.061 0.000 0.614 463 A CB -0.876 18.146 19.000 0.038 0.000 0.826 463 A HN 0.105 nan 8.150 nan 0.000 0.442 464 K N -0.377 120.073 120.400 0.082 0.000 2.211 464 K HA -0.063 4.351 4.320 0.157 0.000 0.203 464 K C 1.135 177.787 176.600 0.088 0.000 1.050 464 K CA 0.245 56.581 56.287 0.081 0.000 0.945 464 K CB -0.118 32.438 32.500 0.094 0.000 0.732 464 K HN 0.388 nan 8.250 nan 0.000 0.451 465 R N 2.107 122.670 120.500 0.105 0.000 2.583 465 R HA -0.007 4.427 4.340 0.157 0.000 0.274 465 R C 0.071 176.425 176.300 0.090 0.000 0.998 465 R CA -0.013 56.152 56.100 0.108 0.000 1.081 465 R CB 0.154 30.539 30.300 0.143 0.000 0.940 465 R HN 0.114 nan 8.270 nan 0.000 0.413 466 I N 3.868 124.485 120.570 0.079 0.000 2.845 466 I HA -0.100 4.164 4.170 0.157 0.000 0.296 466 I C 0.523 176.695 176.117 0.090 0.000 1.216 466 I CA 0.629 61.977 61.300 0.080 0.000 1.438 466 I CB 0.689 38.730 38.000 0.069 0.000 1.342 466 I HN 0.812 nan 8.210 nan 0.000 0.577 467 T N 4.774 119.384 114.554 0.094 0.000 2.874 467 T HA 0.283 4.727 4.350 0.157 0.000 0.281 467 T C 1.267 176.033 174.700 0.111 0.000 0.994 467 T CA -0.791 61.374 62.100 0.108 0.000 1.015 467 T CB 1.259 70.185 68.868 0.098 0.000 1.028 467 T HN 0.602 nan 8.240 nan 0.000 0.523 468 L N -0.019 121.280 121.223 0.127 0.000 2.141 468 L HA -0.007 4.428 4.340 0.157 0.000 0.209 468 L C 3.153 180.054 176.870 0.051 0.000 1.094 468 L CA 1.181 56.065 54.840 0.072 0.000 0.763 468 L CB -0.571 41.497 42.059 0.015 0.000 0.908 468 L HN 0.772 nan 8.230 nan 0.000 0.437 469 R N 0.705 121.245 120.500 0.067 0.000 2.081 469 R HA -0.195 4.239 4.340 0.157 0.000 0.235 469 R C 2.094 178.444 176.300 0.084 0.000 1.131 469 R CA 1.718 57.854 56.100 0.060 0.000 0.960 469 R CB -0.025 30.314 30.300 0.065 0.000 0.856 469 R HN 0.411 nan 8.270 nan 0.000 0.436 470 E N -0.149 120.110 120.200 0.099 0.000 2.072 470 E HA -0.143 4.301 4.350 0.157 0.000 0.191 470 E C 1.988 178.694 176.600 0.177 0.000 0.985 470 E CA 1.053 57.527 56.400 0.124 0.000 0.801 470 E CB -0.128 29.639 29.700 0.111 0.000 0.750 470 E HN 0.454 nan 8.360 nan 0.000 0.452 471 A N 1.291 124.213 122.820 0.171 0.000 1.948 471 A HA -0.191 4.223 4.320 0.157 0.000 0.220 471 A C 2.169 179.989 177.584 0.394 0.000 1.177 471 A CA 1.184 53.370 52.037 0.249 0.000 0.636 471 A CB -0.714 18.393 19.000 0.179 0.000 0.815 471 A HN 0.166 nan 8.150 nan 0.000 0.449 472 L N -1.128 120.215 121.223 0.200 0.000 2.265 472 L HA -0.136 4.298 4.340 0.157 0.000 0.215 472 L C 1.924 178.994 176.870 0.332 0.000 1.117 472 L CA 1.252 56.158 54.840 0.111 0.000 0.782 472 L CB -0.227 41.773 42.059 -0.099 0.000 0.914 472 L HN 0.344 nan 8.230 nan 0.000 0.441 473 K N -1.679 118.902 120.400 0.302 0.000 2.417 473 K HA 0.038 4.452 4.320 0.157 0.000 0.196 473 K C 0.526 177.303 176.600 0.295 0.000 1.023 473 K CA -0.187 56.258 56.287 0.264 0.000 1.122 473 K CB 0.037 32.638 32.500 0.168 0.000 0.850 473 K HN 0.212 nan 8.250 nan 0.000 0.521 474 H N 1.509 120.763 119.070 0.306 0.000 2.707 474 H HA 0.035 4.686 4.556 0.157 0.000 0.359 474 H C -1.926 173.493 175.328 0.151 0.000 1.113 474 H CA -1.429 54.733 56.048 0.191 0.000 1.422 474 H CB 1.518 31.367 29.762 0.145 0.000 1.443 474 H HN -0.179 nan 8.280 nan 0.000 0.591 475 P HA -0.206 nan 4.420 nan 0.000 0.217 475 P C 1.405 178.772 177.300 0.111 0.000 1.148 475 P CA 1.015 64.074 63.100 -0.068 0.000 0.834 475 P CB -0.207 31.374 31.700 -0.198 0.000 0.783 476 F N -0.521 119.490 119.950 0.102 0.000 2.192 476 F HA -0.183 4.438 4.527 0.157 0.000 0.301 476 F C 1.500 177.178 175.800 -0.203 0.000 1.079 476 F CA 1.403 59.320 58.000 -0.138 0.000 1.303 476 F CB -0.742 38.020 39.000 -0.398 0.000 1.024 476 F HN -0.163 nan 8.300 nan 0.000 0.494 477 F N -0.137 119.847 119.950 0.058 0.000 2.765 477 F HA 0.080 4.700 4.527 0.156 0.000 0.302 477 F C 1.945 177.685 175.800 -0.100 0.000 1.111 477 F CA 0.006 57.952 58.000 -0.090 0.000 1.359 477 F CB -0.923 38.151 39.000 0.124 0.000 1.097 477 F HN -0.124 nan 8.300 nan 0.000 0.577 478 D N 0.536 120.986 120.400 0.085 0.000 2.182 478 D HA -0.181 4.553 4.640 0.157 0.000 0.201 478 D C 2.453 178.745 176.300 -0.013 0.000 0.986 478 D CA 0.874 54.897 54.000 0.039 0.000 0.847 478 D CB -0.342 40.475 40.800 0.029 0.000 0.942 478 D HN 0.278 nan 8.370 nan 0.000 0.467 479 L N 0.276 121.472 121.223 -0.044 0.000 2.127 479 L HA -0.152 4.282 4.340 0.157 0.000 0.211 479 L C 2.020 178.841 176.870 -0.082 0.000 1.089 479 L CA 0.943 55.745 54.840 -0.064 0.000 0.757 479 L CB -0.035 41.972 42.059 -0.086 0.000 0.899 479 L HN 0.050 nan 8.230 nan 0.000 0.434 480 L N -0.819 120.337 121.223 -0.111 0.000 2.465 480 L HA -0.127 4.308 4.340 0.157 0.000 0.224 480 L C 1.725 178.496 176.870 -0.165 0.000 1.145 480 L CA 0.810 55.547 54.840 -0.171 0.000 0.834 480 L CB -0.285 41.587 42.059 -0.311 0.000 0.944 480 L HN 0.208 nan 8.230 nan 0.000 0.451 481 K N -0.399 119.936 120.400 -0.109 0.000 2.399 481 K HA 0.161 4.575 4.320 0.157 0.000 0.204 481 K C 0.362 176.932 176.600 -0.050 0.000 1.023 481 K CA -0.103 56.135 56.287 -0.081 0.000 1.127 481 K CB 0.554 33.029 32.500 -0.043 0.000 0.856 481 K HN 0.180 nan 8.250 nan 0.000 0.514 482 K N 0.000 120.370 120.400 -0.050 0.000 2.780 482 K HA 0.000 4.414 4.320 0.157 0.000 0.191 482 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 482 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 482 K HN 0.000 nan 8.250 nan 0.000 0.543