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 3icx_1_C DATA FIRST_RESID 135 DATA SEQUENCE KRDLLAIQAV RAMDDIDKTI NLFSERLREW YSIHFPELDK LIEDHEEYAT DATA SEQUENCE IVSRFGDRGF LTIDSLKELG FNEQRINRIL DAAKKSIGAD ISEDDLSAMR DATA SEQUENCE MIANTILDLY NIRRNLNNYL EGVMKEVAPN VTALVGPALG ARLLSIAGSL DATA SEQUENCE DELAKMPAST IQVLXXXXXX XXXXXXXXXX XXXGIIFQYP AIHTSPRWQR DATA SEQUENCE GKIARALAAK LAIAARVDAF SGRFIGDQLN EQLKKRIDEI KEKF 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 135 K HA 0.000 nan 4.320 nan 0.000 0.191 135 K C 0.000 176.611 176.600 0.019 0.000 0.988 135 K CA 0.000 56.297 56.287 0.016 0.000 0.838 135 K CB 0.000 32.511 32.500 0.018 0.000 1.064 136 R N 1.195 121.703 120.500 0.013 0.000 2.189 136 R HA -0.099 4.241 4.340 -0.000 0.000 0.218 136 R C 1.403 177.706 176.300 0.006 0.000 1.074 136 R CA 2.249 58.355 56.100 0.011 0.000 0.991 136 R CB 0.347 30.645 30.300 -0.003 0.000 0.883 136 R HN 0.256 nan 8.270 nan 0.000 0.457 137 D N 0.113 120.516 120.400 0.006 0.000 2.149 137 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 137 D C 1.866 178.175 176.300 0.015 0.000 0.972 137 D CA 0.876 54.880 54.000 0.005 0.000 0.835 137 D CB -0.473 40.331 40.800 0.007 0.000 0.966 137 D HN 0.241 nan 8.370 nan 0.000 0.476 138 L N 0.077 121.313 121.223 0.021 0.000 1.989 138 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 138 L C 2.826 179.721 176.870 0.041 0.000 1.071 138 L CA 1.090 55.946 54.840 0.027 0.000 0.749 138 L CB -0.662 41.411 42.059 0.025 0.000 0.890 138 L HN 0.070 nan 8.230 nan 0.000 0.431 139 L N -0.232 121.025 121.223 0.055 0.000 2.081 139 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 139 L C 2.842 179.793 176.870 0.134 0.000 1.080 139 L CA 1.287 56.188 54.840 0.102 0.000 0.754 139 L CB -0.711 41.429 42.059 0.134 0.000 0.893 139 L HN 0.273 nan 8.230 nan 0.000 0.433 140 A N 0.073 122.934 122.820 0.067 0.000 1.897 140 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 140 A C 2.221 179.838 177.584 0.054 0.000 1.181 140 A CA 1.215 53.276 52.037 0.038 0.000 0.620 140 A CB -0.539 18.443 19.000 -0.031 0.000 0.821 140 A HN 0.321 nan 8.150 nan 0.000 0.443 141 I N -0.460 120.135 120.570 0.041 0.000 2.127 141 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 141 I C 2.770 178.913 176.117 0.043 0.000 1.075 141 I CA 1.389 62.710 61.300 0.034 0.000 1.334 141 I CB -0.353 37.662 38.000 0.025 0.000 1.040 141 I HN 0.319 nan 8.210 nan 0.000 0.405 142 Q N 0.542 120.374 119.800 0.053 0.000 2.077 142 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 142 Q C 2.412 178.446 176.000 0.057 0.000 0.989 142 Q CA 2.093 57.925 55.803 0.048 0.000 0.853 142 Q CB -0.658 28.109 28.738 0.050 0.000 0.907 142 Q HN 0.609 nan 8.270 nan 0.000 0.418 143 A N 0.373 123.257 122.820 0.107 0.000 1.851 143 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 143 A C 2.350 179.981 177.584 0.079 0.000 1.195 143 A CA 1.967 54.083 52.037 0.131 0.000 0.622 143 A CB -1.175 17.997 19.000 0.287 0.000 0.831 143 A HN 0.258 nan 8.150 nan 0.000 0.444 144 V N 0.322 120.274 119.914 0.064 0.000 2.392 144 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 144 V C 2.603 178.711 176.094 0.022 0.000 1.059 144 V CA 2.506 64.829 62.300 0.038 0.000 1.051 144 V CB -0.694 31.146 31.823 0.029 0.000 0.658 144 V HN 0.603 nan 8.190 nan 0.000 0.455 145 R N -0.226 120.286 120.500 0.021 0.000 2.120 145 R HA -0.071 4.268 4.340 -0.000 0.000 0.234 145 R C 2.353 178.653 176.300 -0.000 0.000 1.123 145 R CA 1.340 57.445 56.100 0.008 0.000 0.975 145 R CB -0.580 29.725 30.300 0.009 0.000 0.866 145 R HN 0.612 nan 8.270 nan 0.000 0.446 146 A N 1.023 123.846 122.820 0.005 0.000 1.930 146 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 146 A C 2.156 179.731 177.584 -0.015 0.000 1.175 146 A CA 1.155 53.188 52.037 -0.007 0.000 0.627 146 A CB -0.331 18.667 19.000 -0.004 0.000 0.815 146 A HN 0.168 nan 8.150 nan 0.000 0.443 147 M N -0.549 119.049 119.600 -0.003 0.000 2.117 147 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 147 M C 1.594 177.876 176.300 -0.029 0.000 1.065 147 M CA 1.861 57.154 55.300 -0.012 0.000 1.114 147 M CB -0.483 32.121 32.600 0.007 0.000 1.361 147 M HN 0.318 nan 8.290 nan 0.000 0.408 148 D N 0.517 120.904 120.400 -0.022 0.000 2.104 148 D HA -0.169 4.470 4.640 -0.000 0.000 0.194 148 D C 1.609 177.881 176.300 -0.047 0.000 0.994 148 D CA 1.265 55.248 54.000 -0.029 0.000 0.830 148 D CB -0.350 40.438 40.800 -0.020 0.000 0.959 148 D HN 0.282 nan 8.370 nan 0.000 0.452 149 D N -0.056 120.316 120.400 -0.046 0.000 2.144 149 D HA -0.096 4.543 4.640 -0.000 0.000 0.199 149 D C 2.241 178.487 176.300 -0.090 0.000 0.984 149 D CA 0.441 54.403 54.000 -0.063 0.000 0.834 149 D CB -0.234 40.537 40.800 -0.049 0.000 0.955 149 D HN 0.274 nan 8.370 nan 0.000 0.465 150 I N 1.351 121.871 120.570 -0.083 0.000 2.163 150 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 150 I C 1.919 177.950 176.117 -0.143 0.000 1.085 150 I CA 1.107 62.341 61.300 -0.110 0.000 1.347 150 I CB -0.131 37.813 38.000 -0.093 0.000 1.044 150 I HN -0.109 nan 8.210 nan 0.000 0.408 151 D N 0.946 121.276 120.400 -0.117 0.000 2.087 151 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 151 D C 2.099 178.341 176.300 -0.097 0.000 0.993 151 D CA 1.132 55.069 54.000 -0.106 0.000 0.828 151 D CB -0.435 40.327 40.800 -0.064 0.000 0.968 151 D HN 0.167 nan 8.370 nan 0.000 0.448 152 K N 0.264 120.608 120.400 -0.093 0.000 2.059 152 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 152 K C 2.045 178.545 176.600 -0.166 0.000 1.050 152 K CA 1.497 57.723 56.287 -0.101 0.000 0.927 152 K CB -0.352 32.093 32.500 -0.091 0.000 0.714 152 K HN 0.147 nan 8.250 nan 0.000 0.447 153 T N 1.501 115.916 114.554 -0.231 0.000 2.732 153 T HA -0.058 4.292 4.350 -0.000 0.000 0.261 153 T C 2.031 176.476 174.700 -0.425 0.000 1.040 153 T CA 1.210 63.053 62.100 -0.429 0.000 1.145 153 T CB -0.153 68.454 68.868 -0.435 0.000 0.866 153 T HN 0.171 nan 8.240 nan 0.000 0.427 154 I N 1.749 122.179 120.570 -0.232 0.000 2.145 154 I HA -0.308 3.862 4.170 -0.000 0.000 0.244 154 I C 2.280 178.358 176.117 -0.064 0.000 1.075 154 I CA 1.594 62.828 61.300 -0.109 0.000 1.332 154 I CB -0.516 37.376 38.000 -0.181 0.000 1.033 154 I HN 0.361 nan 8.210 nan 0.000 0.410 155 N N 0.396 119.065 118.700 -0.053 0.000 2.069 155 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 155 N C 1.844 177.296 175.510 -0.096 0.000 1.031 155 N CA 1.065 54.093 53.050 -0.037 0.000 0.852 155 N CB -0.220 38.287 38.487 0.033 0.000 1.018 155 N HN 0.174 nan 8.380 nan 0.000 0.423 156 L N 0.571 121.717 121.223 -0.129 0.000 2.012 156 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 156 L C 1.680 178.582 176.870 0.053 0.000 1.073 156 L CA 1.642 56.423 54.840 -0.098 0.000 0.748 156 L CB -0.512 41.419 42.059 -0.213 0.000 0.891 156 L HN 0.221 nan 8.230 nan 0.000 0.431 157 F N -1.547 118.383 119.950 -0.035 0.000 2.259 157 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 157 F C 2.427 178.201 175.800 -0.043 0.000 1.088 157 F CA 0.587 58.581 58.000 -0.009 0.000 1.358 157 F CB -0.186 38.818 39.000 0.005 0.000 1.040 157 F HN 0.065 nan 8.300 nan 0.000 0.505 158 S N -0.195 115.516 115.700 0.018 0.000 2.387 158 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 158 S C 1.622 176.100 174.600 -0.203 0.000 1.026 158 S CA 0.909 58.973 58.200 -0.227 0.000 0.972 158 S CB -0.219 62.463 63.200 -0.864 0.000 0.814 158 S HN 0.234 nan 8.310 nan 0.000 0.477 159 E N 1.614 121.734 120.200 -0.132 0.000 2.021 159 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 159 E C 2.135 178.760 176.600 0.042 0.000 1.015 159 E CA 1.232 57.608 56.400 -0.040 0.000 0.824 159 E CB -0.352 29.347 29.700 -0.002 0.000 0.762 159 E HN 0.195 nan 8.360 nan 0.000 0.454 160 R N 0.659 121.225 120.500 0.110 0.000 2.112 160 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 160 R C 2.328 178.797 176.300 0.281 0.000 1.137 160 R CA 1.567 57.784 56.100 0.194 0.000 0.944 160 R CB -1.062 29.386 30.300 0.247 0.000 0.857 160 R HN 0.318 nan 8.270 nan 0.000 0.435 161 L N 0.222 121.586 121.223 0.235 0.000 2.046 161 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 161 L C 2.335 179.408 176.870 0.338 0.000 1.077 161 L CA 1.969 56.969 54.840 0.266 0.000 0.747 161 L CB -0.364 41.805 42.059 0.184 0.000 0.896 161 L HN 0.324 nan 8.230 nan 0.000 0.432 162 R N -0.327 120.253 120.500 0.133 0.000 2.081 162 R HA -0.228 4.112 4.340 -0.000 0.000 0.235 162 R C 2.128 178.544 176.300 0.192 0.000 1.131 162 R CA 1.665 57.780 56.100 0.025 0.000 0.960 162 R CB -0.244 29.877 30.300 -0.298 0.000 0.856 162 R HN 0.450 nan 8.270 nan 0.000 0.436 163 E N -0.092 120.210 120.200 0.170 0.000 2.077 163 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 163 E C 1.613 178.387 176.600 0.291 0.000 0.989 163 E CA 1.115 57.621 56.400 0.178 0.000 0.800 163 E CB -0.080 29.693 29.700 0.121 0.000 0.746 163 E HN 0.326 nan 8.360 nan 0.000 0.452 164 W N 0.442 121.823 121.300 0.135 0.000 2.418 164 W HA -0.214 4.446 4.660 -0.000 0.000 0.319 164 W C 2.043 178.686 176.519 0.206 0.000 1.183 164 W CA 1.416 58.847 57.345 0.143 0.000 1.327 164 W CB -1.367 28.169 29.460 0.126 0.000 1.163 164 W HN 0.195 nan 8.180 nan 0.000 0.479 165 Y N 1.568 122.070 120.300 0.336 0.000 2.384 165 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 165 Y C 2.525 178.616 175.900 0.318 0.000 1.152 165 Y CA 2.262 60.497 58.100 0.224 0.000 1.258 165 Y CB -0.642 37.919 38.460 0.169 0.000 0.979 165 Y HN -0.171 nan 8.280 nan 0.000 0.549 166 S N 0.121 115.994 115.700 0.288 0.000 2.474 166 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 166 S C 1.905 176.567 174.600 0.104 0.000 0.997 166 S CA 1.096 59.392 58.200 0.161 0.000 0.949 166 S CB -0.433 62.877 63.200 0.183 0.000 0.766 166 S HN 0.532 nan 8.310 nan 0.000 0.517 167 I N 0.453 121.114 120.570 0.151 0.000 2.335 167 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 167 I C 2.299 178.475 176.117 0.099 0.000 1.129 167 I CA 1.505 62.882 61.300 0.128 0.000 1.402 167 I CB -0.301 37.802 38.000 0.172 0.000 1.069 167 I HN 0.369 nan 8.210 nan 0.000 0.424 168 H N -0.015 119.017 119.070 -0.063 0.000 2.388 168 H HA 0.111 4.667 4.556 -0.000 0.000 0.304 168 H C 0.455 175.712 175.328 -0.117 0.000 1.049 168 H CA 0.758 56.727 56.048 -0.132 0.000 1.371 168 H CB 0.463 30.086 29.762 -0.231 0.000 1.436 168 H HN 0.178 nan 8.280 nan 0.000 0.544 169 F N 1.466 121.118 119.950 -0.496 0.000 2.660 169 F HA 0.283 4.810 4.527 -0.000 0.000 0.352 169 F C -2.284 173.429 175.800 -0.145 0.000 1.257 169 F CA -2.743 55.016 58.000 -0.401 0.000 1.200 169 F CB 1.512 40.252 39.000 -0.433 0.000 1.473 169 F HN 0.104 nan 8.300 nan 0.000 0.561 170 P HA -0.127 nan 4.420 nan 0.000 0.221 170 P C 0.793 178.104 177.300 0.019 0.000 1.150 170 P CA 1.277 64.420 63.100 0.072 0.000 0.800 170 P CB 0.341 32.082 31.700 0.068 0.000 0.787 171 E N -0.727 119.479 120.200 0.009 0.000 2.107 171 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 171 E C 1.817 178.255 176.600 -0.269 0.000 0.982 171 E CA 0.429 56.790 56.400 -0.065 0.000 0.809 171 E CB -1.140 28.616 29.700 0.094 0.000 0.756 171 E HN 0.072 nan 8.360 nan 0.000 0.459 172 L N 1.434 122.208 121.223 -0.748 0.000 2.081 172 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 172 L C 1.817 178.678 176.870 -0.015 0.000 1.080 172 L CA 1.897 56.377 54.840 -0.600 0.000 0.754 172 L CB -0.478 41.058 42.059 -0.872 0.000 0.893 172 L HN 0.106 nan 8.230 nan 0.000 0.433 173 D N -0.219 120.257 120.400 0.127 0.000 2.126 173 D HA -0.310 4.329 4.640 -0.000 0.000 0.190 173 D C 2.153 178.471 176.300 0.030 0.000 1.001 173 D CA 1.821 55.894 54.000 0.121 0.000 0.841 173 D CB -0.103 40.725 40.800 0.046 0.000 0.949 173 D HN 0.310 nan 8.370 nan 0.000 0.446 174 K N -0.980 119.420 120.400 0.001 0.000 2.459 174 K HA -0.005 4.315 4.320 -0.000 0.000 0.193 174 K C 1.483 178.073 176.600 -0.017 0.000 1.030 174 K CA -0.028 56.255 56.287 -0.008 0.000 1.026 174 K CB 0.135 32.630 32.500 -0.008 0.000 0.809 174 K HN 0.117 nan 8.250 nan 0.000 0.504 175 L N 0.492 121.695 121.223 -0.032 0.000 2.341 175 L HA 0.134 4.473 4.340 -0.000 0.000 0.214 175 L C 0.095 176.931 176.870 -0.056 0.000 1.115 175 L CA 0.928 55.732 54.840 -0.061 0.000 0.820 175 L CB 0.208 42.202 42.059 -0.108 0.000 0.944 175 L HN 0.009 nan 8.230 nan 0.000 0.452 176 I N -1.571 119.004 120.570 0.009 0.000 2.468 176 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 176 I C 0.992 177.150 176.117 0.068 0.000 1.038 176 I CA -0.026 61.304 61.300 0.049 0.000 1.083 176 I CB 1.904 39.978 38.000 0.123 0.000 1.223 176 I HN -0.105 nan 8.210 nan 0.000 0.443 177 E N 2.042 122.259 120.200 0.028 0.000 2.072 177 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 177 E C 0.201 176.774 176.600 -0.044 0.000 0.982 177 E CA 0.865 57.259 56.400 -0.011 0.000 0.803 177 E CB 0.119 29.804 29.700 -0.024 0.000 0.755 177 E HN 0.634 nan 8.360 nan 0.000 0.453 178 D N -0.930 119.477 120.400 0.011 0.000 2.383 178 D HA -0.006 4.634 4.640 -0.000 0.000 0.252 178 D C 0.393 176.763 176.300 0.116 0.000 1.166 178 D CA 0.304 54.308 54.000 0.006 0.000 0.879 178 D CB 0.583 41.414 40.800 0.051 0.000 1.164 178 D HN 0.194 nan 8.370 nan 0.000 0.462 179 H N 2.040 121.194 119.070 0.141 0.000 2.389 179 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 179 H C 1.557 176.996 175.328 0.186 0.000 1.081 179 H CA 0.813 56.972 56.048 0.186 0.000 1.345 179 H CB 0.377 30.278 29.762 0.231 0.000 1.393 179 H HN 0.602 nan 8.280 nan 0.000 0.520 180 E N 1.264 121.536 120.200 0.120 0.000 2.110 180 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 180 E C 1.738 178.319 176.600 -0.031 0.000 0.988 180 E CA 1.120 57.387 56.400 -0.221 0.000 0.804 180 E CB 0.185 29.363 29.700 -0.869 0.000 0.745 180 E HN 0.532 nan 8.360 nan 0.000 0.458 181 E N -0.514 119.726 120.200 0.066 0.000 2.028 181 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 181 E C 1.814 178.538 176.600 0.207 0.000 0.988 181 E CA 1.199 57.699 56.400 0.166 0.000 0.799 181 E CB -0.265 29.613 29.700 0.296 0.000 0.755 181 E HN 0.317 nan 8.360 nan 0.000 0.447 182 Y N 1.074 121.439 120.300 0.108 0.000 2.069 182 Y HA -0.356 4.194 4.550 -0.000 0.000 0.278 182 Y C 2.215 178.117 175.900 0.003 0.000 1.175 182 Y CA 1.917 60.057 58.100 0.066 0.000 1.134 182 Y CB -0.448 38.070 38.460 0.096 0.000 0.965 182 Y HN 0.060 nan 8.280 nan 0.000 0.498 183 A N -1.102 121.835 122.820 0.195 0.000 1.908 183 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 183 A C 2.225 179.788 177.584 -0.035 0.000 1.181 183 A CA 2.344 54.420 52.037 0.066 0.000 0.627 183 A CB -1.347 17.727 19.000 0.122 0.000 0.818 183 A HN 0.520 nan 8.150 nan 0.000 0.445 184 T N 0.229 114.783 114.554 0.000 0.000 2.759 184 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 184 T C 1.759 176.462 174.700 0.006 0.000 1.042 184 T CA 1.573 63.663 62.100 -0.017 0.000 1.140 184 T CB -0.399 68.475 68.868 0.010 0.000 0.864 184 T HN 0.439 nan 8.240 nan 0.000 0.455 185 I N 0.648 121.248 120.570 0.049 0.000 2.110 185 I HA -0.134 4.036 4.170 -0.000 0.000 0.236 185 I C 2.464 178.543 176.117 -0.064 0.000 1.068 185 I CA 0.868 62.255 61.300 0.145 0.000 1.333 185 I CB -0.495 37.532 38.000 0.045 0.000 1.054 185 I HN 0.032 nan 8.210 nan 0.000 0.402 186 V N 0.188 119.871 119.914 -0.385 0.000 2.439 186 V HA -0.340 3.780 4.120 -0.000 0.000 0.253 186 V C 2.514 178.432 176.094 -0.294 0.000 1.074 186 V CA 2.292 64.260 62.300 -0.553 0.000 1.076 186 V CB -0.885 30.499 31.823 -0.732 0.000 0.664 186 V HN 0.525 nan 8.190 nan 0.000 0.461 187 S N -0.428 115.142 115.700 -0.216 0.000 2.325 187 S HA -0.092 4.378 4.470 -0.000 0.000 0.214 187 S C 2.168 176.631 174.600 -0.228 0.000 1.031 187 S CA 0.860 58.944 58.200 -0.194 0.000 0.972 187 S CB -0.161 62.949 63.200 -0.150 0.000 0.908 187 S HN 0.485 nan 8.310 nan 0.000 0.453 188 R N -0.995 119.317 120.500 -0.313 0.000 2.153 188 R HA 0.118 4.458 4.340 -0.000 0.000 0.218 188 R C 1.651 177.558 176.300 -0.656 0.000 1.072 188 R CA 1.073 56.841 56.100 -0.553 0.000 0.990 188 R CB -0.174 29.621 30.300 -0.842 0.000 0.889 188 R HN 0.502 nan 8.270 nan 0.000 0.452 189 F N -1.593 118.321 119.950 -0.061 0.000 2.480 189 F HA 0.239 4.766 4.527 -0.000 0.000 0.280 189 F C 1.866 177.611 175.800 -0.091 0.000 1.002 189 F CA 0.513 58.499 58.000 -0.023 0.000 1.325 189 F CB -0.067 38.962 39.000 0.048 0.000 1.134 189 F HN 0.175 nan 8.300 nan 0.000 0.646 190 G N 0.136 108.976 108.800 0.067 0.000 3.675 190 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.275 190 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.275 190 G C -0.276 174.676 174.900 0.087 0.000 1.648 190 G CA 0.051 45.119 45.100 -0.052 0.000 1.093 190 G HN 0.325 nan 8.290 nan 0.000 0.617 191 D N 2.495 122.868 120.400 -0.044 0.000 2.348 191 D HA 0.257 4.896 4.640 -0.000 0.000 0.253 191 D C 2.085 178.607 176.300 0.370 0.000 1.161 191 D CA 0.231 54.310 54.000 0.132 0.000 0.876 191 D CB 0.780 41.579 40.800 -0.001 0.000 1.160 191 D HN 0.642 nan 8.370 nan 0.000 0.459 192 R N 2.642 123.400 120.500 0.430 0.000 2.174 192 R HA -0.183 4.157 4.340 -0.000 0.000 0.253 192 R C 1.650 177.972 176.300 0.037 0.000 1.165 192 R CA 1.638 57.748 56.100 0.016 0.000 0.984 192 R CB -0.801 29.105 30.300 -0.656 0.000 0.873 192 R HN 0.401 nan 8.270 nan 0.000 0.456 193 G N -0.357 108.544 108.800 0.168 0.000 2.744 193 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.211 193 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.211 193 G C 0.524 175.469 174.900 0.075 0.000 1.143 193 G CA -0.123 45.032 45.100 0.091 0.000 0.788 193 G HN 0.295 nan 8.290 nan 0.000 0.534 194 F N 0.513 120.483 119.950 0.033 0.000 2.727 194 F HA 0.420 4.947 4.527 -0.000 0.000 0.302 194 F C 1.160 176.982 175.800 0.037 0.000 1.097 194 F CA -0.865 57.170 58.000 0.059 0.000 1.330 194 F CB 0.052 39.118 39.000 0.111 0.000 1.084 194 F HN -0.097 nan 8.300 nan 0.000 0.578 195 L N 0.537 121.833 121.223 0.122 0.000 2.439 195 L HA 0.350 4.690 4.340 -0.000 0.000 0.269 195 L C 0.170 176.987 176.870 -0.088 0.000 1.179 195 L CA 0.196 54.990 54.840 -0.076 0.000 0.828 195 L CB 0.505 42.529 42.059 -0.058 0.000 1.106 195 L HN 0.012 nan 8.230 nan 0.000 0.467 196 T N 0.382 114.842 114.554 -0.157 0.000 2.853 196 T HA 0.351 4.700 4.350 -0.000 0.000 0.311 196 T C 1.089 175.743 174.700 -0.076 0.000 1.307 196 T CA -0.747 61.303 62.100 -0.083 0.000 1.019 196 T CB 1.773 70.619 68.868 -0.037 0.000 1.264 196 T HN 0.351 nan 8.240 nan 0.000 0.497 197 I N 0.903 121.452 120.570 -0.035 0.000 2.087 197 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 197 I C 1.998 178.113 176.117 -0.004 0.000 1.054 197 I CA 2.002 63.294 61.300 -0.013 0.000 1.311 197 I CB -0.433 37.564 38.000 -0.004 0.000 1.024 197 I HN 0.730 nan 8.210 nan 0.000 0.402 198 D N 0.644 121.046 120.400 0.002 0.000 2.087 198 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 198 D C 2.262 178.581 176.300 0.033 0.000 0.993 198 D CA 1.842 55.855 54.000 0.021 0.000 0.828 198 D CB -0.592 40.226 40.800 0.030 0.000 0.968 198 D HN 0.416 nan 8.370 nan 0.000 0.448 199 S N 0.286 116.001 115.700 0.024 0.000 2.400 199 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 199 S C 1.989 176.571 174.600 -0.030 0.000 1.025 199 S CA 0.711 58.951 58.200 0.067 0.000 0.993 199 S CB -0.654 62.584 63.200 0.062 0.000 0.808 199 S HN 0.263 nan 8.310 nan 0.000 0.478 200 L N 0.593 121.754 121.223 -0.104 0.000 2.209 200 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 200 L C 2.659 179.570 176.870 0.069 0.000 1.094 200 L CA 0.895 55.739 54.840 0.007 0.000 0.790 200 L CB -0.338 41.758 42.059 0.061 0.000 0.932 200 L HN 0.296 nan 8.230 nan 0.000 0.447 201 K N 0.241 120.668 120.400 0.044 0.000 2.280 201 K HA -0.210 4.109 4.320 -0.000 0.000 0.202 201 K C 1.495 178.096 176.600 0.001 0.000 1.047 201 K CA 0.902 57.206 56.287 0.028 0.000 0.942 201 K CB -0.031 32.484 32.500 0.026 0.000 0.739 201 K HN 0.295 nan 8.250 nan 0.000 0.457 202 E N 0.647 120.863 120.200 0.026 0.000 2.512 202 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 202 E C 0.728 177.319 176.600 -0.015 0.000 1.083 202 E CA 0.137 56.557 56.400 0.033 0.000 0.873 202 E CB 0.189 29.954 29.700 0.109 0.000 0.897 202 E HN 0.233 nan 8.360 nan 0.000 0.514 203 L N -1.795 119.359 121.223 -0.116 0.000 3.217 203 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 203 L C 1.097 177.673 176.870 -0.489 0.000 1.202 203 L CA 0.213 54.866 54.840 -0.312 0.000 1.027 203 L CB 1.085 42.885 42.059 -0.432 0.000 1.427 203 L HN 0.225 nan 8.230 nan 0.000 0.600 204 G N 0.491 109.124 108.800 -0.278 0.000 2.159 204 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 204 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 204 G C 0.188 175.018 174.900 -0.118 0.000 0.977 204 G CA -0.233 44.756 45.100 -0.185 0.000 0.652 204 G HN 0.242 nan 8.290 nan 0.000 0.531 205 F N 2.546 122.502 119.950 0.010 0.000 2.495 205 F HA 0.223 4.750 4.527 -0.000 0.000 0.365 205 F C 1.483 177.284 175.800 0.002 0.000 1.090 205 F CA -0.490 57.513 58.000 0.005 0.000 1.235 205 F CB 0.490 39.490 39.000 0.000 0.000 1.119 205 F HN 0.290 nan 8.300 nan 0.000 0.562 206 N N 2.493 121.318 118.700 0.208 0.000 2.444 206 N HA -0.001 4.739 4.740 -0.000 0.000 0.255 206 N C 0.370 175.931 175.510 0.085 0.000 1.255 206 N CA -0.425 52.690 53.050 0.109 0.000 0.933 206 N CB 0.973 39.507 38.487 0.077 0.000 1.143 206 N HN 0.595 nan 8.380 nan 0.000 0.453 207 E N 0.675 120.908 120.200 0.055 0.000 2.130 207 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 207 E C 1.868 178.483 176.600 0.024 0.000 0.998 207 E CA 1.882 58.304 56.400 0.037 0.000 0.806 207 E CB -0.110 29.605 29.700 0.026 0.000 0.738 207 E HN 0.675 nan 8.360 nan 0.000 0.459 208 Q N -0.362 119.451 119.800 0.022 0.000 2.135 208 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 208 Q C 2.137 178.137 176.000 -0.001 0.000 0.981 208 Q CA 1.102 56.911 55.803 0.010 0.000 0.856 208 Q CB -0.068 28.676 28.738 0.011 0.000 0.902 208 Q HN 0.067 nan 8.270 nan 0.000 0.425 209 R N 0.284 120.782 120.500 -0.002 0.000 2.112 209 R HA 0.095 4.435 4.340 -0.000 0.000 0.216 209 R C 2.229 178.491 176.300 -0.062 0.000 1.080 209 R CA 0.565 56.637 56.100 -0.047 0.000 0.996 209 R CB -0.149 30.105 30.300 -0.076 0.000 0.902 209 R HN 0.323 nan 8.270 nan 0.000 0.449 210 I N 1.759 122.323 120.570 -0.010 0.000 2.248 210 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 210 I C 1.661 177.772 176.117 -0.011 0.000 1.107 210 I CA 1.280 62.581 61.300 0.000 0.000 1.373 210 I CB -0.342 37.682 38.000 0.041 0.000 1.055 210 I HN 0.120 nan 8.210 nan 0.000 0.418 211 N N 0.653 119.349 118.700 -0.006 0.000 2.142 211 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 211 N C 1.881 177.389 175.510 -0.003 0.000 1.023 211 N CA 1.040 54.087 53.050 -0.004 0.000 0.852 211 N CB -0.334 38.152 38.487 -0.001 0.000 0.998 211 N HN 0.270 nan 8.380 nan 0.000 0.424 212 R N 0.644 121.137 120.500 -0.012 0.000 2.094 212 R HA -0.069 4.270 4.340 -0.000 0.000 0.239 212 R C 2.267 178.576 176.300 0.015 0.000 1.137 212 R CA 1.136 57.232 56.100 -0.007 0.000 0.943 212 R CB -0.642 29.641 30.300 -0.028 0.000 0.850 212 R HN 0.267 nan 8.270 nan 0.000 0.433 213 I N 0.833 121.401 120.570 -0.002 0.000 2.127 213 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 213 I C 2.433 178.624 176.117 0.124 0.000 1.075 213 I CA 1.337 62.674 61.300 0.062 0.000 1.334 213 I CB -0.265 37.725 38.000 -0.017 0.000 1.040 213 I HN 0.182 nan 8.210 nan 0.000 0.405 214 L N 0.134 121.384 121.223 0.045 0.000 2.191 214 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 214 L C 1.983 178.857 176.870 0.007 0.000 1.103 214 L CA 1.281 56.131 54.840 0.018 0.000 0.769 214 L CB -0.377 41.677 42.059 -0.008 0.000 0.908 214 L HN 0.292 nan 8.230 nan 0.000 0.438 215 D N -0.492 119.920 120.400 0.020 0.000 2.149 215 D HA -0.073 4.567 4.640 -0.000 0.000 0.206 215 D C 2.159 178.473 176.300 0.024 0.000 0.967 215 D CA 1.037 55.043 54.000 0.010 0.000 0.848 215 D CB 0.140 40.946 40.800 0.010 0.000 0.998 215 D HN 0.184 nan 8.370 nan 0.000 0.474 216 A N 0.187 123.053 122.820 0.078 0.000 2.178 216 A HA 0.068 4.387 4.320 -0.000 0.000 0.218 216 A C 2.132 179.780 177.584 0.106 0.000 1.157 216 A CA 1.747 53.872 52.037 0.146 0.000 0.689 216 A CB -0.641 18.500 19.000 0.234 0.000 0.787 216 A HN 0.298 nan 8.150 nan 0.000 0.465 217 A N -0.081 122.726 122.820 -0.022 0.000 1.874 217 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 217 A C 2.128 179.569 177.584 -0.239 0.000 1.189 217 A CA 1.619 53.459 52.037 -0.328 0.000 0.615 217 A CB -0.360 18.507 19.000 -0.222 0.000 0.830 217 A HN 0.481 nan 8.150 nan 0.000 0.443 218 K N 0.279 120.608 120.400 -0.119 0.000 1.984 218 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 218 K C 1.430 177.981 176.600 -0.081 0.000 1.046 218 K CA 1.596 57.828 56.287 -0.092 0.000 0.934 218 K CB -0.236 32.230 32.500 -0.057 0.000 0.717 218 K HN 0.360 nan 8.250 nan 0.000 0.438 219 K N 1.415 121.784 120.400 -0.051 0.000 2.616 219 K HA 0.003 4.323 4.320 -0.000 0.000 0.192 219 K C 0.540 177.118 176.600 -0.036 0.000 1.031 219 K CA -0.125 56.143 56.287 -0.032 0.000 1.004 219 K CB 0.063 32.559 32.500 -0.008 0.000 0.810 219 K HN 0.023 nan 8.250 nan 0.000 0.497 220 S N 0.983 116.637 115.700 -0.077 0.000 2.544 220 S HA 0.036 4.506 4.470 -0.000 0.000 0.290 220 S C 1.182 175.746 174.600 -0.061 0.000 1.276 220 S CA -0.372 57.780 58.200 -0.080 0.000 1.075 220 S CB 0.231 63.283 63.200 -0.245 0.000 0.849 220 S HN 0.172 nan 8.310 nan 0.000 0.494 221 I N 4.568 125.130 120.570 -0.013 0.000 2.676 221 I HA 0.055 4.225 4.170 -0.000 0.000 0.259 221 I C 1.784 177.887 176.117 -0.024 0.000 1.194 221 I CA 0.348 61.642 61.300 -0.009 0.000 1.473 221 I CB -0.713 37.296 38.000 0.016 0.000 1.096 221 I HN 0.709 nan 8.210 nan 0.000 0.443 222 G N 0.483 109.253 108.800 -0.051 0.000 2.683 222 G HA2 0.474 4.434 3.960 -0.000 0.000 0.260 222 G HA3 0.474 4.434 3.960 -0.000 0.000 0.260 222 G C -0.026 174.826 174.900 -0.079 0.000 1.238 222 G CA 0.043 45.100 45.100 -0.071 0.000 0.934 222 G HN 0.324 nan 8.290 nan 0.000 0.534 223 A N -0.686 122.116 122.820 -0.030 0.000 2.240 223 A HA 0.599 4.918 4.320 -0.000 0.000 0.292 223 A C -0.142 177.493 177.584 0.085 0.000 1.121 223 A CA -0.494 51.560 52.037 0.028 0.000 0.851 223 A CB 0.591 19.630 19.000 0.064 0.000 1.167 223 A HN 0.551 nan 8.150 nan 0.000 0.503 224 D N -0.658 119.806 120.400 0.107 0.000 2.217 224 D HA 0.644 5.284 4.640 -0.000 0.000 0.248 224 D C -1.096 175.289 176.300 0.143 0.000 1.008 224 D CA 0.328 54.419 54.000 0.152 0.000 0.914 224 D CB 1.668 42.520 40.800 0.088 0.000 1.182 224 D HN 0.314 nan 8.370 nan 0.000 0.451 225 I N 0.672 121.309 120.570 0.113 0.000 2.619 225 I HA 0.105 4.274 4.170 -0.000 0.000 0.292 225 I C 0.136 176.249 176.117 -0.006 0.000 1.100 225 I CA -0.441 60.875 61.300 0.025 0.000 1.043 225 I CB 1.905 39.853 38.000 -0.087 0.000 1.239 225 I HN 0.289 nan 8.210 nan 0.000 0.420 226 S N 3.778 119.480 115.700 0.004 0.000 2.603 226 S HA 0.217 4.687 4.470 -0.000 0.000 0.268 226 S C 0.859 175.437 174.600 -0.036 0.000 1.317 226 S CA -0.380 57.818 58.200 -0.003 0.000 1.012 226 S CB 1.379 64.586 63.200 0.013 0.000 0.926 226 S HN 0.779 nan 8.310 nan 0.000 0.539 227 E N 0.447 120.622 120.200 -0.041 0.000 2.265 227 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 227 E C 0.538 177.102 176.600 -0.060 0.000 0.996 227 E CA 1.165 57.522 56.400 -0.071 0.000 0.832 227 E CB -0.189 29.472 29.700 -0.065 0.000 0.756 227 E HN 0.774 nan 8.360 nan 0.000 0.491 228 D N 0.565 120.948 120.400 -0.029 0.000 2.144 228 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 228 D C 1.393 177.691 176.300 -0.003 0.000 0.978 228 D CA 1.106 55.098 54.000 -0.013 0.000 0.833 228 D CB -0.012 40.793 40.800 0.009 0.000 0.961 228 D HN 0.165 nan 8.370 nan 0.000 0.470 229 D N 0.228 120.632 120.400 0.006 0.000 2.117 229 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 229 D C 2.238 178.497 176.300 -0.068 0.000 0.982 229 D CA 0.312 54.333 54.000 0.035 0.000 0.828 229 D CB -0.324 40.513 40.800 0.062 0.000 0.967 229 D HN 0.200 nan 8.370 nan 0.000 0.464 230 L N 1.240 122.393 121.223 -0.117 0.000 1.989 230 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 230 L C 2.555 179.308 176.870 -0.195 0.000 1.071 230 L CA 1.844 56.578 54.840 -0.177 0.000 0.749 230 L CB -0.417 41.529 42.059 -0.188 0.000 0.890 230 L HN 0.122 nan 8.230 nan 0.000 0.431 231 S N -0.673 114.939 115.700 -0.146 0.000 2.423 231 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 231 S C 1.995 176.508 174.600 -0.146 0.000 1.014 231 S CA 0.751 58.868 58.200 -0.137 0.000 0.965 231 S CB -0.284 62.859 63.200 -0.095 0.000 0.785 231 S HN 0.420 nan 8.310 nan 0.000 0.495 232 A N 2.172 124.915 122.820 -0.129 0.000 1.897 232 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 232 A C 2.331 179.663 177.584 -0.421 0.000 1.181 232 A CA 1.428 53.400 52.037 -0.108 0.000 0.620 232 A CB -0.739 18.323 19.000 0.102 0.000 0.821 232 A HN 0.545 nan 8.150 nan 0.000 0.443 233 M N -0.859 118.304 119.600 -0.728 0.000 2.080 233 M HA -0.180 4.299 4.480 -0.000 0.000 0.260 233 M C 2.310 178.267 176.300 -0.571 0.000 1.068 233 M CA 1.632 56.264 55.300 -1.112 0.000 1.109 233 M CB -0.375 31.694 32.600 -0.884 0.000 1.342 233 M HN 0.320 nan 8.290 nan 0.000 0.405 234 R N -0.021 120.257 120.500 -0.370 0.000 2.152 234 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 234 R C 2.154 178.331 176.300 -0.205 0.000 1.117 234 R CA 1.228 57.175 56.100 -0.255 0.000 0.981 234 R CB -0.355 29.821 30.300 -0.207 0.000 0.870 234 R HN 0.481 nan 8.270 nan 0.000 0.451 235 M N 0.090 119.569 119.600 -0.201 0.000 2.080 235 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 235 M C 2.267 178.461 176.300 -0.177 0.000 1.068 235 M CA 1.846 57.056 55.300 -0.150 0.000 1.109 235 M CB -0.478 32.057 32.600 -0.108 0.000 1.342 235 M HN 0.143 nan 8.290 nan 0.000 0.405 236 I N 0.204 120.641 120.570 -0.222 0.000 2.286 236 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 236 I C 2.797 178.814 176.117 -0.167 0.000 1.104 236 I CA 0.955 62.101 61.300 -0.257 0.000 1.397 236 I CB -0.495 37.383 38.000 -0.203 0.000 1.072 236 I HN 0.242 nan 8.210 nan 0.000 0.417 237 A N 1.215 123.945 122.820 -0.149 0.000 1.873 237 A HA -0.267 4.052 4.320 -0.000 0.000 0.218 237 A C 2.066 179.624 177.584 -0.044 0.000 1.193 237 A CA 2.255 54.241 52.037 -0.085 0.000 0.629 237 A CB -0.827 18.085 19.000 -0.147 0.000 0.826 237 A HN 0.441 nan 8.150 nan 0.000 0.447 238 N N -0.548 118.107 118.700 -0.075 0.000 2.244 238 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 238 N C 1.738 177.244 175.510 -0.006 0.000 1.016 238 N CA 1.767 54.790 53.050 -0.045 0.000 0.866 238 N CB -0.752 37.695 38.487 -0.067 0.000 0.980 238 N HN 0.536 nan 8.380 nan 0.000 0.430 239 T N 2.010 116.547 114.554 -0.029 0.000 2.684 239 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 239 T C 2.139 176.909 174.700 0.117 0.000 1.036 239 T CA 0.777 62.886 62.100 0.014 0.000 1.148 239 T CB -0.204 68.612 68.868 -0.087 0.000 0.863 239 T HN 0.183 nan 8.240 nan 0.000 0.436 240 I N 0.740 121.395 120.570 0.141 0.000 2.208 240 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 240 I C 2.311 178.594 176.117 0.277 0.000 1.097 240 I CA 1.217 62.657 61.300 0.235 0.000 1.363 240 I CB -0.433 37.715 38.000 0.247 0.000 1.051 240 I HN 0.205 nan 8.210 nan 0.000 0.413 241 L N 0.063 121.402 121.223 0.193 0.000 2.046 241 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 241 L C 2.155 179.123 176.870 0.163 0.000 1.077 241 L CA 1.336 56.281 54.840 0.176 0.000 0.747 241 L CB -0.746 41.350 42.059 0.062 0.000 0.896 241 L HN 0.262 nan 8.230 nan 0.000 0.432 242 D N 0.227 120.692 120.400 0.109 0.000 2.117 242 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 242 D C 2.360 178.715 176.300 0.091 0.000 0.987 242 D CA 1.139 55.188 54.000 0.081 0.000 0.829 242 D CB -0.212 40.620 40.800 0.054 0.000 0.961 242 D HN 0.206 nan 8.370 nan 0.000 0.460 243 L N -0.571 120.710 121.223 0.097 0.000 2.131 243 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 243 L C 2.232 179.101 176.870 -0.003 0.000 1.092 243 L CA 0.940 55.799 54.840 0.032 0.000 0.759 243 L CB -0.410 41.650 42.059 0.001 0.000 0.903 243 L HN 0.105 nan 8.230 nan 0.000 0.435 244 Y N -0.172 120.160 120.300 0.052 0.000 2.224 244 Y HA -0.232 4.318 4.550 -0.000 0.000 0.289 244 Y C 2.674 178.594 175.900 0.032 0.000 1.146 244 Y CA 1.384 59.511 58.100 0.045 0.000 1.182 244 Y CB -0.186 38.303 38.460 0.048 0.000 0.983 244 Y HN 0.233 nan 8.280 nan 0.000 0.524 245 N N 0.301 119.108 118.700 0.179 0.000 2.142 245 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 245 N C 1.792 177.343 175.510 0.068 0.000 1.023 245 N CA 1.438 54.551 53.050 0.104 0.000 0.852 245 N CB -0.272 38.258 38.487 0.073 0.000 0.998 245 N HN 0.344 nan 8.380 nan 0.000 0.424 246 I N 0.812 121.412 120.570 0.050 0.000 2.286 246 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 246 I C 2.646 178.776 176.117 0.022 0.000 1.115 246 I CA 0.788 62.102 61.300 0.024 0.000 1.392 246 I CB -0.134 37.871 38.000 0.010 0.000 1.065 246 I HN 0.082 nan 8.210 nan 0.000 0.418 247 R N 0.814 121.325 120.500 0.018 0.000 2.073 247 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 247 R C 2.518 178.847 176.300 0.048 0.000 1.134 247 R CA 1.487 57.597 56.100 0.016 0.000 0.952 247 R CB -0.116 30.173 30.300 -0.018 0.000 0.850 247 R HN 0.320 nan 8.270 nan 0.000 0.433 248 R N 0.021 120.563 120.500 0.069 0.000 2.083 248 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 248 R C 2.047 178.384 176.300 0.062 0.000 1.137 248 R CA 1.544 57.686 56.100 0.070 0.000 0.951 248 R CB -0.359 29.986 30.300 0.076 0.000 0.851 248 R HN 0.265 nan 8.270 nan 0.000 0.434 249 N N 0.870 119.604 118.700 0.056 0.000 2.106 249 N HA -0.112 4.627 4.740 -0.000 0.000 0.188 249 N C 1.890 177.450 175.510 0.083 0.000 1.029 249 N CA 1.071 54.155 53.050 0.057 0.000 0.848 249 N CB -0.238 38.271 38.487 0.036 0.000 1.007 249 N HN 0.166 nan 8.380 nan 0.000 0.423 250 L N 1.025 122.291 121.223 0.071 0.000 2.131 250 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 250 L C 2.173 179.133 176.870 0.149 0.000 1.092 250 L CA 0.782 55.690 54.840 0.113 0.000 0.759 250 L CB -0.361 41.737 42.059 0.065 0.000 0.903 250 L HN 0.248 nan 8.230 nan 0.000 0.435 251 N N 0.245 119.002 118.700 0.094 0.000 2.120 251 N HA -0.184 4.555 4.740 -0.000 0.000 0.188 251 N C 1.497 177.048 175.510 0.069 0.000 1.024 251 N CA 1.236 54.330 53.050 0.074 0.000 0.852 251 N CB -0.046 38.474 38.487 0.056 0.000 1.003 251 N HN 0.377 nan 8.380 nan 0.000 0.424 252 N N 0.247 118.994 118.700 0.078 0.000 2.188 252 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 252 N C 1.668 177.226 175.510 0.080 0.000 1.018 252 N CA 0.624 53.713 53.050 0.065 0.000 0.858 252 N CB -0.749 37.776 38.487 0.063 0.000 0.989 252 N HN 0.442 nan 8.380 nan 0.000 0.426 253 Y N 1.662 121.965 120.300 0.005 0.000 2.165 253 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 253 Y C 2.300 178.201 175.900 0.003 0.000 1.155 253 Y CA 1.178 59.279 58.100 0.002 0.000 1.164 253 Y CB -0.268 38.194 38.460 0.002 0.000 0.978 253 Y HN -0.012 nan 8.280 nan 0.000 0.513 254 L N 0.900 122.095 121.223 -0.047 0.000 2.083 254 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 254 L C 2.311 179.095 176.870 -0.143 0.000 1.083 254 L CA 2.554 57.324 54.840 -0.117 0.000 0.752 254 L CB -0.867 41.199 42.059 0.012 0.000 0.899 254 L HN 0.543 nan 8.230 nan 0.000 0.433 255 E N -0.764 119.385 120.200 -0.085 0.000 2.046 255 E HA -0.147 4.202 4.350 -0.000 0.000 0.190 255 E C 2.060 178.602 176.600 -0.097 0.000 0.982 255 E CA 1.064 57.425 56.400 -0.066 0.000 0.800 255 E CB -0.251 29.433 29.700 -0.027 0.000 0.756 255 E HN 0.456 nan 8.360 nan 0.000 0.449 256 G N 1.073 109.803 108.800 -0.117 0.000 2.476 256 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.218 256 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.218 256 G C 1.667 176.466 174.900 -0.168 0.000 1.164 256 G CA 1.318 46.343 45.100 -0.125 0.000 0.768 256 G HN 0.251 nan 8.290 nan 0.000 0.560 257 V N 0.455 120.200 119.914 -0.283 0.000 2.270 257 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 257 V C 2.698 178.699 176.094 -0.156 0.000 1.043 257 V CA 2.212 64.351 62.300 -0.268 0.000 1.014 257 V CB -0.438 31.125 31.823 -0.433 0.000 0.645 257 V HN 0.365 nan 8.190 nan 0.000 0.447 258 M N -0.090 119.428 119.600 -0.136 0.000 2.149 258 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 258 M C 2.011 178.281 176.300 -0.051 0.000 1.064 258 M CA 1.811 57.067 55.300 -0.073 0.000 1.102 258 M CB -0.578 31.991 32.600 -0.052 0.000 1.369 258 M HN 0.095 nan 8.290 nan 0.000 0.408 259 K N -0.780 119.582 120.400 -0.063 0.000 2.360 259 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 259 K C 1.846 178.404 176.600 -0.069 0.000 1.046 259 K CA 1.290 57.541 56.287 -0.060 0.000 0.945 259 K CB 0.003 32.458 32.500 -0.074 0.000 0.750 259 K HN 0.518 nan 8.250 nan 0.000 0.464 260 E N -0.740 119.418 120.200 -0.069 0.000 2.206 260 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 260 E C 1.581 178.156 176.600 -0.041 0.000 0.935 260 E CA 0.152 56.515 56.400 -0.062 0.000 0.875 260 E CB 0.467 30.127 29.700 -0.067 0.000 0.841 260 E HN 0.040 nan 8.360 nan 0.000 0.477 261 V N -0.053 119.837 119.914 -0.040 0.000 2.878 261 V HA 0.284 4.404 4.120 -0.000 0.000 0.250 261 V C 0.359 176.450 176.094 -0.005 0.000 1.075 261 V CA 1.293 63.578 62.300 -0.024 0.000 1.096 261 V CB 0.859 32.664 31.823 -0.029 0.000 0.724 261 V HN 0.284 nan 8.190 nan 0.000 0.467 262 A N 0.345 123.166 122.820 0.001 0.000 3.453 262 A HA 0.531 4.851 4.320 -0.000 0.000 0.262 262 A C -1.651 175.961 177.584 0.046 0.000 1.026 262 A CA -0.340 51.710 52.037 0.022 0.000 0.938 262 A CB 0.342 19.349 19.000 0.013 0.000 1.246 262 A HN 0.324 nan 8.150 nan 0.000 0.546 263 P HA -0.156 nan 4.420 nan 0.000 0.217 263 P C 0.879 178.335 177.300 0.260 0.000 1.150 263 P CA 1.101 64.284 63.100 0.139 0.000 0.832 263 P CB 0.203 31.984 31.700 0.136 0.000 0.787 264 N N -0.151 118.676 118.700 0.212 0.000 2.270 264 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 264 N C 1.886 177.413 175.510 0.028 0.000 1.016 264 N CA 0.914 54.015 53.050 0.084 0.000 0.870 264 N CB -0.608 37.873 38.487 -0.010 0.000 0.979 264 N HN 0.064 nan 8.380 nan 0.000 0.431 265 V N 1.361 121.292 119.914 0.029 0.000 2.358 265 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 265 V C 2.222 178.325 176.094 0.016 0.000 1.047 265 V CA 1.678 63.980 62.300 0.003 0.000 1.035 265 V CB -0.958 30.866 31.823 0.000 0.000 0.658 265 V HN 0.322 nan 8.190 nan 0.000 0.452 266 T N 0.591 115.172 114.554 0.044 0.000 2.821 266 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 266 T C 2.104 176.846 174.700 0.071 0.000 1.046 266 T CA 1.365 63.494 62.100 0.048 0.000 1.139 266 T CB -0.422 68.473 68.868 0.045 0.000 0.871 266 T HN 0.547 nan 8.240 nan 0.000 0.454 267 A N 1.135 124.021 122.820 0.111 0.000 1.940 267 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 267 A C 2.258 179.877 177.584 0.059 0.000 1.176 267 A CA 1.239 53.350 52.037 0.124 0.000 0.631 267 A CB -0.748 18.349 19.000 0.161 0.000 0.814 267 A HN 0.466 nan 8.150 nan 0.000 0.446 268 L N -0.920 120.310 121.223 0.011 0.000 2.071 268 L HA -0.066 4.274 4.340 -0.000 0.000 0.201 268 L C 2.409 179.268 176.870 -0.018 0.000 1.076 268 L CA 1.531 56.344 54.840 -0.045 0.000 0.755 268 L CB -0.227 41.761 42.059 -0.118 0.000 0.915 268 L HN 0.410 nan 8.230 nan 0.000 0.445 269 V N -4.157 115.753 119.914 -0.007 0.000 3.635 269 V HA 0.595 4.715 4.120 -0.000 0.000 0.266 269 V C 0.770 176.919 176.094 0.092 0.000 1.316 269 V CA 0.167 62.494 62.300 0.045 0.000 1.060 269 V CB -0.278 31.535 31.823 -0.016 0.000 0.820 269 V HN 0.475 nan 8.190 nan 0.000 0.447 270 G N 0.604 109.442 108.800 0.063 0.000 2.603 270 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 270 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 270 G C -1.995 172.926 174.900 0.034 0.000 1.286 270 G CA -0.225 44.908 45.100 0.055 0.000 0.871 270 G HN 0.220 nan 8.290 nan 0.000 0.568 271 P HA 0.020 nan 4.420 nan 0.000 0.214 271 P C 2.297 179.604 177.300 0.012 0.000 1.162 271 P CA 3.032 66.137 63.100 0.008 0.000 0.879 271 P CB -0.124 31.575 31.700 -0.000 0.000 0.786 272 A N -0.147 122.685 122.820 0.020 0.000 1.841 272 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 272 A C 2.222 179.820 177.584 0.023 0.000 1.199 272 A CA 1.826 53.876 52.037 0.022 0.000 0.621 272 A CB -1.823 17.193 19.000 0.027 0.000 0.835 272 A HN 0.143 nan 8.150 nan 0.000 0.445 273 L N 0.282 121.523 121.223 0.030 0.000 2.051 273 L HA -0.158 4.182 4.340 -0.000 0.000 0.214 273 L C 2.422 179.303 176.870 0.019 0.000 1.076 273 L CA 2.433 57.291 54.840 0.030 0.000 0.758 273 L CB -1.192 40.895 42.059 0.046 0.000 0.890 273 L HN 0.377 nan 8.230 nan 0.000 0.433 274 G N -1.613 107.196 108.800 0.015 0.000 2.418 274 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 274 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 274 G C 1.582 176.485 174.900 0.005 0.000 1.158 274 G CA 0.765 45.869 45.100 0.006 0.000 0.771 274 G HN 0.631 nan 8.290 nan 0.000 0.545 275 A N 0.298 123.122 122.820 0.006 0.000 1.969 275 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 275 A C 2.333 179.924 177.584 0.011 0.000 1.169 275 A CA 1.603 53.644 52.037 0.007 0.000 0.635 275 A CB -0.353 18.652 19.000 0.008 0.000 0.810 275 A HN 0.337 nan 8.150 nan 0.000 0.445 276 R N -0.561 119.947 120.500 0.013 0.000 2.075 276 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 276 R C 1.977 178.284 176.300 0.013 0.000 1.126 276 R CA 1.248 57.356 56.100 0.014 0.000 0.963 276 R CB -0.364 29.946 30.300 0.016 0.000 0.858 276 R HN 0.546 nan 8.270 nan 0.000 0.435 277 L N 0.394 121.624 121.223 0.011 0.000 2.017 277 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 277 L C 2.331 179.206 176.870 0.008 0.000 1.073 277 L CA 1.309 56.154 54.840 0.009 0.000 0.745 277 L CB -0.496 41.565 42.059 0.003 0.000 0.894 277 L HN 0.246 nan 8.230 nan 0.000 0.432 278 L N -1.025 120.202 121.223 0.007 0.000 2.012 278 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 278 L C 2.863 179.739 176.870 0.010 0.000 1.073 278 L CA 1.460 56.305 54.840 0.008 0.000 0.748 278 L CB -0.693 41.371 42.059 0.007 0.000 0.891 278 L HN 0.260 nan 8.230 nan 0.000 0.431 279 S N 0.190 115.897 115.700 0.011 0.000 2.374 279 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 279 S C 1.914 176.520 174.600 0.010 0.000 1.037 279 S CA 1.505 59.712 58.200 0.012 0.000 1.024 279 S CB -0.246 62.961 63.200 0.012 0.000 0.861 279 S HN 0.313 nan 8.310 nan 0.000 0.456 280 I N 1.259 121.835 120.570 0.010 0.000 2.353 280 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 280 I C 2.726 178.848 176.117 0.009 0.000 1.119 280 I CA 0.952 62.258 61.300 0.009 0.000 1.417 280 I CB -0.480 37.527 38.000 0.011 0.000 1.078 280 I HN 0.332 nan 8.210 nan 0.000 0.421 281 A N 0.274 123.099 122.820 0.009 0.000 1.972 281 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 281 A C 2.142 179.731 177.584 0.008 0.000 1.169 281 A CA 1.862 53.904 52.037 0.008 0.000 0.635 281 A CB -0.778 18.227 19.000 0.007 0.000 0.810 281 A HN 0.586 nan 8.150 nan 0.000 0.446 282 G N -1.948 106.857 108.800 0.009 0.000 2.397 282 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.211 282 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.211 282 G C 0.476 175.382 174.900 0.011 0.000 1.077 282 G CA 0.635 45.741 45.100 0.009 0.000 0.649 282 G HN 2.149 nan 8.290 nan 0.000 0.511 283 S N -1.217 114.490 115.700 0.011 0.000 2.587 283 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 283 S C 0.473 175.080 174.600 0.012 0.000 1.154 283 S CA 0.323 58.530 58.200 0.012 0.000 0.824 283 S CB 1.313 64.521 63.200 0.013 0.000 1.118 283 S HN 1.424 nan 8.310 nan 0.000 0.462 284 L N 1.357 122.588 121.223 0.014 0.000 2.046 284 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 284 L C 1.721 178.603 176.870 0.019 0.000 1.077 284 L CA 2.323 57.172 54.840 0.015 0.000 0.747 284 L CB -1.096 40.973 42.059 0.017 0.000 0.896 284 L HN 0.837 nan 8.230 nan 0.000 0.432 285 D N -0.315 120.098 120.400 0.022 0.000 2.144 285 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 285 D C 2.102 178.411 176.300 0.016 0.000 0.984 285 D CA 1.464 55.478 54.000 0.024 0.000 0.834 285 D CB -0.066 40.750 40.800 0.026 0.000 0.955 285 D HN 0.544 nan 8.370 nan 0.000 0.465 286 E N -0.245 119.962 120.200 0.013 0.000 2.152 286 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 286 E C 2.020 178.624 176.600 0.007 0.000 0.983 286 E CA 0.114 56.519 56.400 0.009 0.000 0.818 286 E CB 0.018 29.723 29.700 0.009 0.000 0.758 286 E HN 0.148 nan 8.360 nan 0.000 0.467 287 L N 1.025 122.252 121.223 0.008 0.000 2.027 287 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 287 L C 2.200 179.072 176.870 0.003 0.000 1.074 287 L CA 1.787 56.630 54.840 0.005 0.000 0.745 287 L CB -0.453 41.609 42.059 0.005 0.000 0.898 287 L HN -0.009 nan 8.230 nan 0.000 0.433 288 A N -1.350 121.475 122.820 0.008 0.000 2.216 288 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 288 A C 2.227 179.812 177.584 0.002 0.000 1.160 288 A CA 1.353 53.395 52.037 0.007 0.000 0.725 288 A CB -0.525 18.487 19.000 0.020 0.000 0.784 288 A HN 0.488 nan 8.150 nan 0.000 0.472 289 K N -1.126 119.275 120.400 0.002 0.000 2.356 289 K HA 0.230 4.550 4.320 -0.000 0.000 0.195 289 K C 0.161 176.759 176.600 -0.004 0.000 1.037 289 K CA -0.021 56.265 56.287 -0.002 0.000 1.014 289 K CB 0.038 32.538 32.500 -0.000 0.000 0.815 289 K HN 0.498 nan 8.250 nan 0.000 0.507 290 M N 2.385 121.984 119.600 -0.003 0.000 2.217 290 M HA 0.131 4.611 4.480 -0.000 0.000 0.354 290 M C -2.107 174.190 176.300 -0.006 0.000 1.225 290 M CA -1.873 53.426 55.300 -0.003 0.000 1.137 290 M CB 0.578 33.178 32.600 -0.001 0.000 1.576 290 M HN -0.125 nan 8.290 nan 0.000 0.461 291 P HA 0.168 nan 4.420 nan 0.000 0.276 291 P C -0.141 177.154 177.300 -0.009 0.000 1.261 291 P CA -0.214 62.881 63.100 -0.008 0.000 0.800 291 P CB 0.532 32.229 31.700 -0.005 0.000 1.066 292 A N 1.783 124.595 122.820 -0.013 0.000 1.892 292 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 292 A C 2.244 179.824 177.584 -0.007 0.000 1.188 292 A CA 2.807 54.834 52.037 -0.018 0.000 0.631 292 A CB -1.975 17.011 19.000 -0.024 0.000 0.822 292 A HN 0.687 nan 8.150 nan 0.000 0.447 293 S N -1.303 114.398 115.700 0.001 0.000 2.440 293 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 293 S C 1.637 176.249 174.600 0.021 0.000 1.010 293 S CA 1.890 60.098 58.200 0.014 0.000 0.972 293 S CB -0.869 62.339 63.200 0.014 0.000 0.774 293 S HN 0.537 nan 8.310 nan 0.000 0.501 294 T N 2.216 116.778 114.554 0.013 0.000 2.976 294 T HA 0.312 4.662 4.350 -0.000 0.000 0.257 294 T C 1.700 176.412 174.700 0.019 0.000 1.051 294 T CA 0.769 62.879 62.100 0.017 0.000 1.141 294 T CB -0.315 68.559 68.868 0.010 0.000 0.881 294 T HN 0.388 nan 8.240 nan 0.000 0.461 295 I N 1.413 121.989 120.570 0.010 0.000 2.226 295 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 295 I C 2.784 178.914 176.117 0.022 0.000 1.100 295 I CA 1.248 62.552 61.300 0.007 0.000 1.374 295 I CB -0.441 37.551 38.000 -0.014 0.000 1.057 295 I HN 0.238 nan 8.210 nan 0.000 0.413 296 Q N 0.663 120.479 119.800 0.026 0.000 2.297 296 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 296 Q C 2.042 178.136 176.000 0.156 0.000 0.981 296 Q CA 1.879 57.718 55.803 0.060 0.000 0.876 296 Q CB 0.160 28.928 28.738 0.050 0.000 0.921 296 Q HN 0.649 nan 8.270 nan 0.000 0.446 297 V N -3.326 116.652 119.914 0.107 0.000 3.621 297 V HA 0.181 4.301 4.120 -0.000 0.000 0.263 297 V C 1.301 177.439 176.094 0.073 0.000 1.272 297 V CA -0.075 62.286 62.300 0.102 0.000 1.080 297 V CB -0.303 31.558 31.823 0.062 0.000 0.816 297 V HN 0.046 nan 8.190 nan 0.000 0.451 319 I N 1.121 121.792 120.570 0.167 0.000 2.546 319 I HA -0.055 4.115 4.170 -0.000 0.000 0.255 319 I C 2.616 178.818 176.117 0.142 0.000 1.163 319 I CA 1.095 62.468 61.300 0.123 0.000 1.457 319 I CB 0.068 38.105 38.000 0.062 0.000 1.092 319 I HN 0.643 nan 8.210 nan 0.000 0.434 320 I N -2.753 117.902 120.570 0.142 0.000 3.176 320 I HA -0.172 3.998 4.170 -0.000 0.000 0.275 320 I C 1.584 177.738 176.117 0.060 0.000 1.298 320 I CA 1.104 62.437 61.300 0.055 0.000 1.445 320 I CB -0.536 37.433 38.000 -0.052 0.000 1.075 320 I HN -0.057 nan 8.210 nan 0.000 0.482 321 F N 1.542 121.514 119.950 0.037 0.000 2.722 321 F HA 0.000 4.527 4.527 -0.000 0.000 0.298 321 F C 2.343 178.169 175.800 0.043 0.000 1.175 321 F CA 1.041 59.071 58.000 0.050 0.000 1.462 321 F CB -0.465 38.549 39.000 0.023 0.000 1.111 321 F HN 0.220 nan 8.300 nan 0.000 0.592 322 Q N -1.313 118.587 119.800 0.167 0.000 2.389 322 Q HA -0.114 4.225 4.340 -0.000 0.000 0.204 322 Q C 0.236 176.307 176.000 0.118 0.000 0.944 322 Q CA 0.037 55.877 55.803 0.062 0.000 0.908 322 Q CB -0.079 28.675 28.738 0.027 0.000 1.002 322 Q HN 0.402 nan 8.270 nan 0.000 0.493 323 Y N 2.073 122.383 120.300 0.016 0.000 2.810 323 Y HA -0.059 4.491 4.550 -0.000 0.000 0.332 323 Y C -1.929 173.993 175.900 0.036 0.000 1.243 323 Y CA -1.822 56.282 58.100 0.007 0.000 1.537 323 Y CB 0.639 39.078 38.460 -0.034 0.000 1.265 323 Y HN -0.004 nan 8.280 nan 0.000 0.572 324 P HA -0.286 nan 4.420 nan 0.000 0.213 324 P C 1.341 178.431 177.300 -0.350 0.000 1.170 324 P CA 3.108 66.019 63.100 -0.316 0.000 0.902 324 P CB -0.119 31.384 31.700 -0.328 0.000 0.789 325 A N -1.070 121.358 122.820 -0.652 0.000 1.997 325 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 325 A C 2.214 179.738 177.584 -0.100 0.000 1.172 325 A CA 1.771 53.624 52.037 -0.306 0.000 0.645 325 A CB -1.635 17.251 19.000 -0.190 0.000 0.813 325 A HN 0.161 nan 8.150 nan 0.000 0.454 326 I N -2.502 118.052 120.570 -0.026 0.000 2.260 326 I HA -0.131 4.039 4.170 -0.000 0.000 0.237 326 I C 2.475 178.638 176.117 0.077 0.000 1.075 326 I CA 1.455 62.783 61.300 0.047 0.000 1.376 326 I CB -0.622 37.415 38.000 0.062 0.000 1.107 326 I HN 0.459 nan 8.210 nan 0.000 0.420 327 H N 1.109 120.172 119.070 -0.011 0.000 2.457 327 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 327 H C 2.066 177.367 175.328 -0.045 0.000 1.092 327 H CA 1.893 57.940 56.048 -0.002 0.000 1.309 327 H CB -0.263 29.502 29.762 0.003 0.000 1.382 327 H HN 0.133 nan 8.280 nan 0.000 0.535 328 T N -0.426 114.039 114.554 -0.149 0.000 2.904 328 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 328 T C 0.873 175.467 174.700 -0.178 0.000 1.059 328 T CA 0.801 62.777 62.100 -0.206 0.000 1.137 328 T CB -0.105 68.672 68.868 -0.152 0.000 0.879 328 T HN 0.206 nan 8.240 nan 0.000 0.467 329 S N 2.643 118.260 115.700 -0.138 0.000 2.576 329 S HA 0.250 4.720 4.470 -0.000 0.000 0.276 329 S C -2.320 172.124 174.600 -0.259 0.000 1.339 329 S CA -1.138 56.964 58.200 -0.163 0.000 1.039 329 S CB 0.626 63.757 63.200 -0.116 0.000 0.902 329 S HN 0.242 nan 8.310 nan 0.000 0.516 330 P HA 0.078 nan 4.420 nan 0.000 0.266 330 P C 0.566 177.374 177.300 -0.819 0.000 1.195 330 P CA -0.115 62.521 63.100 -0.774 0.000 0.768 330 P CB 0.473 31.428 31.700 -1.241 0.000 0.838 331 R N 1.838 121.963 120.500 -0.625 0.000 2.153 331 R HA -0.197 4.143 4.340 -0.000 0.000 0.252 331 R C 2.159 178.399 176.300 -0.101 0.000 1.158 331 R CA 2.536 58.495 56.100 -0.234 0.000 0.975 331 R CB -0.733 29.529 30.300 -0.064 0.000 0.871 331 R HN 0.667 nan 8.270 nan 0.000 0.450 332 W N 1.126 122.465 121.300 0.065 0.000 2.374 332 W HA -0.111 4.549 4.660 -0.000 0.000 0.288 332 W C 1.565 178.126 176.519 0.071 0.000 1.218 332 W CA 0.419 57.803 57.345 0.065 0.000 1.245 332 W CB -0.631 28.861 29.460 0.054 0.000 1.126 332 W HN 0.005 nan 8.180 nan 0.000 0.545 333 Q N 0.802 120.613 119.800 0.018 0.000 2.311 333 Q HA 0.010 4.350 4.340 -0.000 0.000 0.203 333 Q C 2.190 178.223 176.000 0.055 0.000 0.954 333 Q CA 0.963 56.807 55.803 0.068 0.000 0.885 333 Q CB -0.306 28.423 28.738 -0.016 0.000 0.963 333 Q HN 0.476 nan 8.270 nan 0.000 0.471 334 R N 0.430 120.966 120.500 0.059 0.000 2.096 334 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 334 R C 2.346 178.718 176.300 0.120 0.000 1.127 334 R CA 1.098 57.260 56.100 0.104 0.000 0.968 334 R CB -0.546 29.899 30.300 0.242 0.000 0.861 334 R HN 0.284 nan 8.270 nan 0.000 0.440 335 G N 2.239 111.151 108.800 0.187 0.000 2.586 335 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 335 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 335 G C 1.200 176.140 174.900 0.066 0.000 1.216 335 G CA 0.921 46.124 45.100 0.170 0.000 0.786 335 G HN 0.265 nan 8.290 nan 0.000 0.583 336 K N 0.039 120.474 120.400 0.058 0.000 2.147 336 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 336 K C 2.502 179.095 176.600 -0.012 0.000 1.049 336 K CA 0.881 57.184 56.287 0.027 0.000 0.936 336 K CB -0.190 32.336 32.500 0.042 0.000 0.722 336 K HN 0.397 nan 8.250 nan 0.000 0.446 337 I N 1.245 121.800 120.570 -0.025 0.000 2.233 337 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 337 I C 2.598 178.641 176.117 -0.124 0.000 1.093 337 I CA 0.915 62.186 61.300 -0.047 0.000 1.380 337 I CB -0.491 37.497 38.000 -0.020 0.000 1.067 337 I HN 0.080 nan 8.210 nan 0.000 0.413 338 A N 0.708 123.379 122.820 -0.249 0.000 1.986 338 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 338 A C 2.429 179.880 177.584 -0.223 0.000 1.171 338 A CA 1.775 53.562 52.037 -0.417 0.000 0.640 338 A CB -0.713 17.758 19.000 -0.881 0.000 0.811 338 A HN 0.337 nan 8.150 nan 0.000 0.451 339 R N -0.777 119.650 120.500 -0.122 0.000 2.075 339 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 339 R C 2.414 178.671 176.300 -0.072 0.000 1.126 339 R CA 1.270 57.331 56.100 -0.065 0.000 0.963 339 R CB -0.342 29.944 30.300 -0.025 0.000 0.858 339 R HN 0.495 nan 8.270 nan 0.000 0.435 340 A N 0.959 123.734 122.820 -0.076 0.000 1.898 340 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 340 A C 2.131 179.650 177.584 -0.108 0.000 1.181 340 A CA 0.917 52.911 52.037 -0.073 0.000 0.620 340 A CB -0.564 18.404 19.000 -0.054 0.000 0.819 340 A HN 0.361 nan 8.150 nan 0.000 0.442 341 L N -0.706 120.423 121.223 -0.156 0.000 2.017 341 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 341 L C 3.025 179.789 176.870 -0.177 0.000 1.073 341 L CA 1.419 56.122 54.840 -0.228 0.000 0.745 341 L CB -0.556 41.296 42.059 -0.344 0.000 0.894 341 L HN 0.450 nan 8.230 nan 0.000 0.432 342 A N -0.106 122.627 122.820 -0.145 0.000 1.892 342 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 342 A C 2.435 179.971 177.584 -0.079 0.000 1.188 342 A CA 2.111 54.088 52.037 -0.100 0.000 0.631 342 A CB -0.920 18.036 19.000 -0.073 0.000 0.822 342 A HN 0.565 nan 8.150 nan 0.000 0.447 343 A N -0.548 122.227 122.820 -0.074 0.000 1.908 343 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 343 A C 2.084 179.629 177.584 -0.066 0.000 1.181 343 A CA 1.904 53.905 52.037 -0.059 0.000 0.627 343 A CB -0.343 18.626 19.000 -0.052 0.000 0.818 343 A HN 0.421 nan 8.150 nan 0.000 0.445 344 K N -0.317 120.032 120.400 -0.086 0.000 2.167 344 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 344 K C 1.872 178.418 176.600 -0.090 0.000 1.052 344 K CA 0.698 56.931 56.287 -0.090 0.000 0.956 344 K CB -0.536 31.899 32.500 -0.108 0.000 0.735 344 K HN 0.532 nan 8.250 nan 0.000 0.451 345 L N 0.827 121.991 121.223 -0.098 0.000 2.046 345 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 345 L C 2.591 179.428 176.870 -0.054 0.000 1.077 345 L CA 1.245 56.035 54.840 -0.083 0.000 0.747 345 L CB -0.670 41.335 42.059 -0.091 0.000 0.896 345 L HN 0.094 nan 8.230 nan 0.000 0.432 346 A N 0.345 123.135 122.820 -0.049 0.000 1.883 346 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 346 A C 2.208 179.775 177.584 -0.029 0.000 1.186 346 A CA 1.796 53.812 52.037 -0.034 0.000 0.624 346 A CB -0.714 18.268 19.000 -0.031 0.000 0.822 346 A HN 0.362 nan 8.150 nan 0.000 0.444 347 I N -0.393 120.155 120.570 -0.037 0.000 2.202 347 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 347 I C 2.987 179.087 176.117 -0.028 0.000 1.091 347 I CA 1.035 62.316 61.300 -0.032 0.000 1.368 347 I CB -0.355 37.619 38.000 -0.043 0.000 1.058 347 I HN 0.346 nan 8.210 nan 0.000 0.410 348 A N 0.730 123.525 122.820 -0.042 0.000 1.908 348 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 348 A C 2.499 180.076 177.584 -0.011 0.000 1.181 348 A CA 1.995 54.008 52.037 -0.039 0.000 0.627 348 A CB -0.894 18.073 19.000 -0.055 0.000 0.818 348 A HN 0.445 nan 8.150 nan 0.000 0.445 349 A N -0.778 122.036 122.820 -0.010 0.000 2.015 349 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 349 A C 2.226 179.823 177.584 0.021 0.000 1.163 349 A CA 1.457 53.496 52.037 0.004 0.000 0.646 349 A CB -0.342 18.657 19.000 -0.002 0.000 0.806 349 A HN 0.553 nan 8.150 nan 0.000 0.448 350 R N -1.345 119.166 120.500 0.019 0.000 2.062 350 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 350 R C 2.071 178.419 176.300 0.080 0.000 1.125 350 R CA 1.189 57.312 56.100 0.038 0.000 0.966 350 R CB -0.579 29.730 30.300 0.015 0.000 0.861 350 R HN 0.325 nan 8.270 nan 0.000 0.433 351 V N 1.609 121.560 119.914 0.063 0.000 2.490 351 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 351 V C 1.069 177.213 176.094 0.083 0.000 1.061 351 V CA 2.004 64.357 62.300 0.087 0.000 1.064 351 V CB -0.226 31.622 31.823 0.043 0.000 0.670 351 V HN 0.293 nan 8.190 nan 0.000 0.461 352 D N 0.368 120.804 120.400 0.060 0.000 2.097 352 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 352 D C 2.253 178.586 176.300 0.055 0.000 0.984 352 D CA 1.648 55.678 54.000 0.051 0.000 0.826 352 D CB -0.457 40.367 40.800 0.040 0.000 0.973 352 D HN 0.516 nan 8.370 nan 0.000 0.460 353 A N 0.723 123.587 122.820 0.073 0.000 1.865 353 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 353 A C 2.023 179.697 177.584 0.149 0.000 1.191 353 A CA 1.165 53.256 52.037 0.090 0.000 0.623 353 A CB -1.060 17.990 19.000 0.084 0.000 0.826 353 A HN 0.265 nan 8.150 nan 0.000 0.444 354 F N 0.684 120.635 119.950 0.002 0.000 2.699 354 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 354 F C 1.300 177.104 175.800 0.006 0.000 1.154 354 F CA 0.516 58.518 58.000 0.003 0.000 1.457 354 F CB -0.317 38.683 39.000 0.000 0.000 1.106 354 F HN 0.290 nan 8.300 nan 0.000 0.585 355 S N -0.199 115.462 115.700 -0.064 0.000 3.783 355 S HA -0.127 4.343 4.470 -0.000 0.000 0.360 355 S C 0.603 175.094 174.600 -0.183 0.000 1.006 355 S CA 0.201 58.322 58.200 -0.132 0.000 1.115 355 S CB -1.757 61.342 63.200 -0.170 0.000 0.893 355 S HN 0.868 nan 8.310 nan 0.000 0.475 356 G N 1.230 109.987 108.800 -0.071 0.000 2.509 356 G HA2 0.564 4.524 3.960 -0.000 0.000 0.269 356 G HA3 0.564 4.524 3.960 -0.000 0.000 0.269 356 G C -0.101 174.808 174.900 0.015 0.000 1.416 356 G CA -0.360 44.725 45.100 -0.025 0.000 1.052 356 G HN 0.905 nan 8.290 nan 0.000 0.542 357 R N -1.695 118.828 120.500 0.039 0.000 2.490 357 R HA 0.351 4.691 4.340 -0.000 0.000 0.278 357 R C -0.775 175.588 176.300 0.106 0.000 1.069 357 R CA -0.666 55.475 56.100 0.068 0.000 1.080 357 R CB 0.576 30.908 30.300 0.053 0.000 1.030 357 R HN 0.225 nan 8.270 nan 0.000 0.491 358 F N 5.848 125.790 119.950 -0.012 0.000 2.519 358 F HA 0.139 4.666 4.527 -0.000 0.000 0.375 358 F C 0.569 176.366 175.800 -0.006 0.000 1.084 358 F CA -0.664 57.330 58.000 -0.011 0.000 1.147 358 F CB 0.432 39.424 39.000 -0.014 0.000 1.088 358 F HN 0.576 nan 8.300 nan 0.000 0.555 359 I N 3.701 123.960 120.570 -0.518 0.000 3.654 359 I HA 0.399 4.569 4.170 -0.000 0.000 0.337 359 I C 1.368 177.091 176.117 -0.658 0.000 1.568 359 I CA -0.033 60.993 61.300 -0.457 0.000 1.115 359 I CB -0.084 37.790 38.000 -0.210 0.000 1.300 359 I HN 0.644 nan 8.210 nan 0.000 0.471 360 G N 1.479 109.432 108.800 -1.412 0.000 2.418 360 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 360 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 360 G C 1.053 175.716 174.900 -0.395 0.000 1.158 360 G CA 1.046 45.585 45.100 -0.935 0.000 0.771 360 G HN 0.371 nan 8.290 nan 0.000 0.545 361 D N 0.726 120.937 120.400 -0.314 0.000 2.084 361 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 361 D C 2.862 179.106 176.300 -0.093 0.000 0.990 361 D CA 1.366 55.314 54.000 -0.086 0.000 0.826 361 D CB -0.277 40.524 40.800 0.002 0.000 0.971 361 D HN 0.424 nan 8.370 nan 0.000 0.453 362 Q N 0.276 120.001 119.800 -0.125 0.000 2.084 362 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 362 Q C 2.325 178.270 176.000 -0.093 0.000 0.978 362 Q CA 0.703 56.452 55.803 -0.091 0.000 0.844 362 Q CB -0.789 27.896 28.738 -0.089 0.000 0.898 362 Q HN 0.248 nan 8.270 nan 0.000 0.426 363 L N 2.035 123.179 121.223 -0.130 0.000 2.083 363 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 363 L C 2.121 178.941 176.870 -0.083 0.000 1.083 363 L CA 1.492 56.265 54.840 -0.111 0.000 0.752 363 L CB -0.936 41.040 42.059 -0.138 0.000 0.899 363 L HN 0.218 nan 8.230 nan 0.000 0.433 364 N N -0.576 118.080 118.700 -0.072 0.000 2.142 364 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 364 N C 1.876 177.377 175.510 -0.015 0.000 1.023 364 N CA 1.153 54.185 53.050 -0.029 0.000 0.852 364 N CB 0.019 38.503 38.487 -0.005 0.000 0.998 364 N HN 0.450 nan 8.380 nan 0.000 0.424 365 E N 0.944 121.129 120.200 -0.024 0.000 2.077 365 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 365 E C 1.773 178.362 176.600 -0.019 0.000 0.989 365 E CA 0.982 57.372 56.400 -0.016 0.000 0.800 365 E CB 0.104 29.793 29.700 -0.019 0.000 0.746 365 E HN 0.371 nan 8.360 nan 0.000 0.452 366 Q N -0.174 119.608 119.800 -0.031 0.000 2.170 366 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 366 Q C 2.142 178.125 176.000 -0.028 0.000 0.976 366 Q CA 0.980 56.764 55.803 -0.032 0.000 0.858 366 Q CB -0.014 28.699 28.738 -0.042 0.000 0.907 366 Q HN 0.254 nan 8.270 nan 0.000 0.433 367 L N 0.906 122.112 121.223 -0.028 0.000 2.095 367 L HA -0.131 4.209 4.340 -0.000 0.000 0.204 367 L C 2.220 179.094 176.870 0.007 0.000 1.080 367 L CA 1.737 56.565 54.840 -0.020 0.000 0.759 367 L CB -0.306 41.734 42.059 -0.032 0.000 0.914 367 L HN 0.009 nan 8.230 nan 0.000 0.439 368 K N -0.634 119.774 120.400 0.014 0.000 2.057 368 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 368 K C 2.213 178.814 176.600 0.002 0.000 1.049 368 K CA 1.435 57.732 56.287 0.017 0.000 0.931 368 K CB -0.106 32.403 32.500 0.016 0.000 0.714 368 K HN 0.156 nan 8.250 nan 0.000 0.440 369 K N 0.482 120.878 120.400 -0.006 0.000 2.009 369 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 369 K C 2.420 179.011 176.600 -0.014 0.000 1.049 369 K CA 1.802 58.082 56.287 -0.011 0.000 0.929 369 K CB -0.175 32.316 32.500 -0.014 0.000 0.714 369 K HN 0.163 nan 8.250 nan 0.000 0.440 370 R N 0.804 121.295 120.500 -0.014 0.000 2.096 370 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 370 R C 2.308 178.602 176.300 -0.011 0.000 1.127 370 R CA 1.146 57.237 56.100 -0.015 0.000 0.968 370 R CB -0.180 30.109 30.300 -0.019 0.000 0.861 370 R HN 0.159 nan 8.270 nan 0.000 0.440 371 I N 0.833 121.402 120.570 -0.002 0.000 2.226 371 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 371 I C 1.568 177.681 176.117 -0.007 0.000 1.100 371 I CA 1.239 62.542 61.300 0.004 0.000 1.374 371 I CB -0.276 37.740 38.000 0.026 0.000 1.057 371 I HN 0.201 nan 8.210 nan 0.000 0.413 372 D N 0.860 121.253 120.400 -0.012 0.000 2.097 372 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 372 D C 2.094 178.372 176.300 -0.038 0.000 0.989 372 D CA 1.349 55.335 54.000 -0.023 0.000 0.827 372 D CB -0.277 40.511 40.800 -0.021 0.000 0.966 372 D HN 0.406 nan 8.370 nan 0.000 0.456 373 E N 0.323 120.502 120.200 -0.036 0.000 2.085 373 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 373 E C 2.366 178.934 176.600 -0.054 0.000 0.994 373 E CA 0.563 56.934 56.400 -0.048 0.000 0.801 373 E CB -0.100 29.579 29.700 -0.035 0.000 0.743 373 E HN 0.318 nan 8.360 nan 0.000 0.453 374 I N 1.153 121.705 120.570 -0.031 0.000 2.163 374 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 374 I C 2.351 178.455 176.117 -0.022 0.000 1.085 374 I CA 1.309 62.600 61.300 -0.015 0.000 1.347 374 I CB -0.262 37.740 38.000 0.004 0.000 1.044 374 I HN 0.036 nan 8.210 nan 0.000 0.408 375 K N 0.602 120.985 120.400 -0.028 0.000 2.062 375 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 375 K C 1.583 178.131 176.600 -0.087 0.000 1.051 375 K CA 1.007 57.279 56.287 -0.024 0.000 0.941 375 K CB -0.123 32.369 32.500 -0.014 0.000 0.719 375 K HN 0.329 nan 8.250 nan 0.000 0.440 376 E N 0.846 120.965 120.200 -0.134 0.000 2.461 376 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 376 E C 0.330 176.644 176.600 -0.475 0.000 1.129 376 E CA 0.326 56.578 56.400 -0.247 0.000 0.902 376 E CB 0.187 29.787 29.700 -0.167 0.000 0.963 376 E HN 0.073 nan 8.360 nan 0.000 0.503 377 K N 0.496 120.659 120.400 -0.394 0.000 2.699 377 K HA 0.123 4.443 4.320 -0.000 0.000 0.210 377 K C -0.787 175.630 176.600 -0.305 0.000 1.076 377 K CA -0.289 55.726 56.287 -0.454 0.000 1.109 377 K CB 0.054 32.469 32.500 -0.143 0.000 0.862 377 K HN -0.001 nan 8.250 nan 0.000 0.470 378 F N 0.000 119.988 119.950 0.063 0.000 2.286 378 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 378 F CA 0.000 58.048 58.000 0.081 0.000 1.383 378 F CB 0.000 39.023 39.000 0.038 0.000 1.145 378 F HN 0.000 nan 8.300 nan 0.000 0.574