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 2w0g_1_A DATA FIRST_RESID 148 DATA SEQUENCE HKTFVEKYEK QIKHFGMLRR WDDSQKYLSD NVHLVCEETA NYLVIWCIDL DATA SEQUENCE EVEEKCALME QVAHQTIVMQ FILELAKSLK VDPRACFRQF FTKIKTADRQ DATA SEQUENCE YMEGFNDELE AFKERVRGRA KLRIEKAMK 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 148 H HA 0.000 nan 4.556 nan 0.000 0.296 148 H C 0.000 175.411 175.328 0.138 0.000 0.993 148 H CA 0.000 56.100 56.048 0.087 0.000 1.023 148 H CB 0.000 29.797 29.762 0.059 0.000 1.292 149 K N 1.102 121.695 120.400 0.321 0.000 1.980 149 K HA -0.169 4.152 4.320 0.001 0.000 0.223 149 K C 1.833 178.529 176.600 0.160 0.000 1.052 149 K CA 2.932 59.327 56.287 0.179 0.000 0.974 149 K CB -0.981 31.571 32.500 0.087 0.000 0.734 149 K HN 0.514 nan 8.250 nan 0.000 0.447 150 T N -2.190 112.453 114.554 0.148 0.000 3.086 150 T HA 0.047 4.398 4.350 0.001 0.000 0.250 150 T C 1.420 176.145 174.700 0.042 0.000 1.074 150 T CA -0.412 61.727 62.100 0.064 0.000 0.988 150 T CB -0.346 68.527 68.868 0.008 0.000 0.988 150 T HN 0.327 nan 8.240 nan 0.000 0.530 151 F N 2.096 122.059 119.950 0.021 0.000 2.091 151 F HA -0.086 4.441 4.527 0.000 0.000 0.299 151 F C 1.992 177.794 175.800 0.004 0.000 1.103 151 F CA 1.500 59.525 58.000 0.043 0.000 1.228 151 F CB -0.442 38.641 39.000 0.137 0.000 0.984 151 F HN 0.077 nan 8.300 nan 0.000 0.477 152 V N 0.723 120.740 119.914 0.173 0.000 2.358 152 V HA -0.271 3.850 4.120 0.001 0.000 0.246 152 V C 2.157 178.189 176.094 -0.103 0.000 1.047 152 V CA 2.254 64.573 62.300 0.030 0.000 1.035 152 V CB -0.743 31.198 31.823 0.197 0.000 0.658 152 V HN 0.384 nan 8.190 nan 0.000 0.452 153 E N 0.045 120.201 120.200 -0.074 0.000 2.160 153 E HA -0.268 4.083 4.350 0.001 0.000 0.195 153 E C 2.199 178.661 176.600 -0.230 0.000 0.991 153 E CA 1.254 57.586 56.400 -0.113 0.000 0.810 153 E CB -0.153 29.503 29.700 -0.073 0.000 0.742 153 E HN 0.564 nan 8.360 nan 0.000 0.466 154 K N -0.143 120.014 120.400 -0.406 0.000 2.031 154 K HA -0.077 4.244 4.320 0.001 0.000 0.205 154 K C 1.050 177.238 176.600 -0.686 0.000 1.049 154 K CA 1.106 56.971 56.287 -0.704 0.000 0.939 154 K CB 0.113 31.881 32.500 -1.220 0.000 0.717 154 K HN 0.128 nan 8.250 nan 0.000 0.438 155 Y N 0.124 120.202 120.300 -0.369 0.000 2.557 155 Y HA 0.200 4.751 4.550 0.001 0.000 0.247 155 Y C 1.498 177.213 175.900 -0.310 0.000 1.164 155 Y CA -0.718 57.164 58.100 -0.364 0.000 1.218 155 Y CB 0.040 38.145 38.460 -0.591 0.000 1.210 155 Y HN 0.110 nan 8.280 nan 0.000 0.529 156 E N 1.653 121.722 120.200 -0.219 0.000 2.108 156 E HA -0.282 4.069 4.350 0.001 0.000 0.203 156 E C 1.530 177.990 176.600 -0.233 0.000 1.022 156 E CA 2.188 58.389 56.400 -0.332 0.000 0.823 156 E CB 0.123 29.675 29.700 -0.246 0.000 0.744 156 E HN 0.420 nan 8.360 nan 0.000 0.456 157 K N -0.211 120.129 120.400 -0.101 0.000 2.148 157 K HA -0.140 4.181 4.320 0.001 0.000 0.204 157 K C 2.374 179.012 176.600 0.064 0.000 1.050 157 K CA 1.250 57.521 56.287 -0.026 0.000 0.942 157 K CB -0.090 32.414 32.500 0.007 0.000 0.724 157 K HN 0.283 nan 8.250 nan 0.000 0.446 158 Q N 0.717 120.571 119.800 0.091 0.000 2.079 158 Q HA -0.070 4.271 4.340 0.001 0.000 0.200 158 Q C 2.173 178.329 176.000 0.261 0.000 0.974 158 Q CA 1.086 57.016 55.803 0.211 0.000 0.840 158 Q CB -0.099 28.731 28.738 0.154 0.000 0.898 158 Q HN 0.296 nan 8.270 nan 0.000 0.430 159 I N 0.829 121.458 120.570 0.098 0.000 2.142 159 I HA -0.314 3.857 4.170 0.001 0.000 0.240 159 I C 2.192 178.451 176.117 0.236 0.000 1.078 159 I CA 1.304 62.683 61.300 0.131 0.000 1.343 159 I CB -0.244 37.681 38.000 -0.126 0.000 1.046 159 I HN 0.117 nan 8.210 nan 0.000 0.405 160 K N -0.254 120.169 120.400 0.039 0.000 2.044 160 K HA -0.300 4.021 4.320 0.001 0.000 0.210 160 K C 2.148 178.913 176.600 0.275 0.000 1.049 160 K CA 2.162 58.484 56.287 0.058 0.000 0.927 160 K CB -0.545 31.797 32.500 -0.265 0.000 0.713 160 K HN 0.420 nan 8.250 nan 0.000 0.443 161 H N -0.191 118.929 119.070 0.083 0.000 2.289 161 H HA -0.220 4.337 4.556 0.002 0.000 0.296 161 H C 2.019 177.283 175.328 -0.107 0.000 1.091 161 H CA 2.214 58.234 56.048 -0.047 0.000 1.274 161 H CB -0.211 29.464 29.762 -0.144 0.000 1.364 161 H HN 0.221 nan 8.280 nan 0.000 0.490 162 F N 1.041 121.048 119.950 0.095 0.000 2.126 162 F HA -0.125 4.404 4.527 0.005 0.000 0.299 162 F C 2.509 178.408 175.800 0.166 0.000 1.096 162 F CA 1.757 59.828 58.000 0.118 0.000 1.255 162 F CB -0.896 38.273 39.000 0.282 0.000 0.997 162 F HN 0.240 nan 8.300 nan 0.000 0.479 163 G N -0.052 108.891 108.800 0.238 0.000 2.501 163 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 163 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 163 G C 1.415 176.330 174.900 0.026 0.000 1.114 163 G CA 0.925 46.160 45.100 0.225 0.000 0.757 163 G HN 0.461 nan 8.290 nan 0.000 0.559 164 M N 0.156 119.745 119.600 -0.019 0.000 2.404 164 M HA 0.381 4.862 4.480 0.001 0.000 0.271 164 M C 0.030 176.208 176.300 -0.204 0.000 1.128 164 M CA -0.093 55.147 55.300 -0.100 0.000 0.982 164 M CB 0.517 33.095 32.600 -0.038 0.000 1.445 164 M HN -0.018 nan 8.290 nan 0.000 0.495 165 L N -0.541 120.527 121.223 -0.257 0.000 2.431 165 L HA 0.409 4.749 4.340 0.001 0.000 0.260 165 L C 1.126 177.854 176.870 -0.237 0.000 1.098 165 L CA -0.180 54.514 54.840 -0.244 0.000 0.800 165 L CB 0.819 42.747 42.059 -0.219 0.000 1.210 165 L HN 0.106 nan 8.230 nan 0.000 0.465 166 R N -0.343 120.018 120.500 -0.231 0.000 3.578 166 R HA 0.208 4.549 4.340 0.001 0.000 0.131 166 R C 0.134 176.202 176.300 -0.387 0.000 0.722 166 R CA -0.095 55.793 56.100 -0.354 0.000 1.328 166 R CB 0.287 30.341 30.300 -0.411 0.000 1.650 166 R HN 0.392 nan 8.270 nan 0.000 0.485 167 R N 0.362 120.687 120.500 -0.291 0.000 2.623 167 R HA -0.001 4.340 4.340 0.001 0.000 0.271 167 R C 0.346 176.571 176.300 -0.126 0.000 1.043 167 R CA 0.565 56.486 56.100 -0.298 0.000 1.083 167 R CB 0.174 30.376 30.300 -0.164 0.000 0.974 167 R HN 0.292 nan 8.270 nan 0.000 0.436 168 W N 1.609 122.947 121.300 0.064 0.000 2.318 168 W HA -0.230 4.428 4.660 -0.004 0.000 0.313 168 W C 1.524 177.935 176.519 -0.180 0.000 1.221 168 W CA 0.421 57.815 57.345 0.082 0.000 1.266 168 W CB -0.145 29.421 29.460 0.176 0.000 1.150 168 W HN 0.605 nan 8.180 nan 0.000 0.496 169 D N 0.047 120.509 120.400 0.102 0.000 2.144 169 D HA -0.154 4.487 4.640 0.001 0.000 0.200 169 D C 1.532 177.828 176.300 -0.008 0.000 0.978 169 D CA 1.514 55.514 54.000 0.000 0.000 0.833 169 D CB -0.682 40.138 40.800 0.034 0.000 0.961 169 D HN 0.058 nan 8.370 nan 0.000 0.470 170 D N 0.024 120.434 120.400 0.016 0.000 2.092 170 D HA -0.099 4.542 4.640 0.001 0.000 0.193 170 D C 2.127 178.500 176.300 0.122 0.000 0.994 170 D CA 1.042 55.073 54.000 0.052 0.000 0.828 170 D CB -0.429 40.374 40.800 0.005 0.000 0.963 170 D HN 0.015 nan 8.370 nan 0.000 0.450 171 S N 0.285 116.058 115.700 0.121 0.000 2.359 171 S HA -0.228 4.243 4.470 0.001 0.000 0.224 171 S C 1.897 176.623 174.600 0.210 0.000 1.035 171 S CA 1.273 59.660 58.200 0.312 0.000 1.018 171 S CB -0.293 63.209 63.200 0.503 0.000 0.876 171 S HN 0.353 nan 8.310 nan 0.000 0.448 172 Q N 1.161 120.772 119.800 -0.316 0.000 2.050 172 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 172 Q C 2.194 178.264 176.000 0.118 0.000 0.980 172 Q CA 1.561 57.198 55.803 -0.277 0.000 0.840 172 Q CB -0.133 28.256 28.738 -0.582 0.000 0.898 172 Q HN 0.486 nan 8.270 nan 0.000 0.424 173 K N -0.698 119.751 120.400 0.083 0.000 2.026 173 K HA -0.236 4.085 4.320 0.001 0.000 0.208 173 K C 2.043 178.733 176.600 0.149 0.000 1.048 173 K CA 1.523 57.883 56.287 0.121 0.000 0.929 173 K CB -0.387 32.177 32.500 0.107 0.000 0.713 173 K HN 0.251 nan 8.250 nan 0.000 0.439 174 Y N 1.485 121.841 120.300 0.093 0.000 2.145 174 Y HA -0.191 4.361 4.550 0.003 0.000 0.286 174 Y C 1.776 177.673 175.900 -0.005 0.000 1.145 174 Y CA 1.643 59.792 58.100 0.082 0.000 1.148 174 Y CB -0.175 38.410 38.460 0.209 0.000 0.981 174 Y HN 0.024 nan 8.280 nan 0.000 0.507 175 L N -1.421 119.810 121.223 0.012 0.000 2.046 175 L HA -0.248 4.093 4.340 0.001 0.000 0.208 175 L C 2.523 179.180 176.870 -0.354 0.000 1.077 175 L CA 1.518 56.154 54.840 -0.341 0.000 0.747 175 L CB -0.874 40.884 42.059 -0.502 0.000 0.896 175 L HN 0.073 nan 8.230 nan 0.000 0.432 176 S N -0.210 115.495 115.700 0.009 0.000 2.387 176 S HA -0.205 4.266 4.470 0.001 0.000 0.230 176 S C 1.471 176.077 174.600 0.010 0.000 1.035 176 S CA 1.598 59.916 58.200 0.198 0.000 1.014 176 S CB -0.285 63.069 63.200 0.257 0.000 0.836 176 S HN 0.446 nan 8.310 nan 0.000 0.466 177 D N 0.962 121.309 120.400 -0.088 0.000 2.317 177 D HA 0.058 4.698 4.640 0.001 0.000 0.211 177 D C 0.077 176.242 176.300 -0.225 0.000 0.966 177 D CA 0.692 54.608 54.000 -0.140 0.000 0.876 177 D CB -0.191 40.520 40.800 -0.148 0.000 0.927 177 D HN 0.378 nan 8.370 nan 0.000 0.519 178 N N -0.547 117.929 118.700 -0.374 0.000 2.664 178 N HA 0.060 4.801 4.740 0.001 0.000 0.287 178 N C 0.571 175.688 175.510 -0.655 0.000 1.869 178 N CA -0.078 52.664 53.050 -0.513 0.000 0.832 178 N CB 1.708 39.702 38.487 -0.822 0.000 1.293 178 N HN -0.226 nan 8.380 nan 0.000 0.498 179 V N 1.348 121.062 119.914 -0.332 0.000 2.594 179 V HA -0.266 3.855 4.120 0.001 0.000 0.253 179 V C 2.213 178.123 176.094 -0.306 0.000 1.069 179 V CA 1.854 63.964 62.300 -0.316 0.000 1.082 179 V CB -0.577 31.194 31.823 -0.087 0.000 0.680 179 V HN 0.700 nan 8.190 nan 0.000 0.469 180 H N -0.674 118.257 119.070 -0.232 0.000 2.456 180 H HA -0.125 4.432 4.556 0.003 0.000 0.296 180 H C 1.965 177.219 175.328 -0.124 0.000 1.079 180 H CA 1.620 57.560 56.048 -0.180 0.000 1.322 180 H CB -0.756 28.841 29.762 -0.274 0.000 1.388 180 H HN 0.473 nan 8.280 nan 0.000 0.538 181 L N 1.316 122.120 121.223 -0.699 0.000 2.456 181 L HA -0.008 4.333 4.340 0.001 0.000 0.224 181 L C 0.712 177.406 176.870 -0.294 0.000 1.148 181 L CA 0.050 54.673 54.840 -0.361 0.000 0.825 181 L CB 0.015 41.757 42.059 -0.527 0.000 0.937 181 L HN 0.014 nan 8.230 nan 0.000 0.450 182 V N 1.251 120.959 119.914 -0.342 0.000 2.229 182 V HA 0.067 4.188 4.120 0.001 0.000 0.245 182 V C 0.203 176.181 176.094 -0.193 0.000 1.243 182 V CA -0.401 61.719 62.300 -0.299 0.000 1.176 182 V CB -0.931 30.690 31.823 -0.336 0.000 1.323 182 V HN 0.542 nan 8.190 nan 0.000 0.499 183 C N 1.217 120.401 119.300 -0.193 0.000 3.312 183 C HA 0.591 5.052 4.460 0.001 0.000 0.332 183 C C 1.323 176.199 174.990 -0.191 0.000 1.340 183 C CA -0.672 58.220 59.018 -0.209 0.000 1.265 183 C CB 1.813 29.360 27.740 -0.321 0.000 1.563 183 C HN 0.538 nan 8.230 nan 0.000 0.471 184 E N 1.041 121.133 120.200 -0.179 0.000 2.118 184 E HA -0.148 4.203 4.350 0.001 0.000 0.195 184 E C 1.552 178.075 176.600 -0.128 0.000 0.992 184 E CA 2.435 58.758 56.400 -0.127 0.000 0.804 184 E CB -0.111 29.523 29.700 -0.110 0.000 0.741 184 E HN 0.756 nan 8.360 nan 0.000 0.458 185 E N -0.470 119.572 120.200 -0.264 0.000 2.130 185 E HA -0.169 4.182 4.350 0.001 0.000 0.196 185 E C 2.084 178.696 176.600 0.019 0.000 0.998 185 E CA 1.878 58.144 56.400 -0.222 0.000 0.806 185 E CB -0.628 28.694 29.700 -0.630 0.000 0.738 185 E HN 0.277 nan 8.360 nan 0.000 0.459 186 T N 0.209 114.764 114.554 0.002 0.000 2.737 186 T HA -0.123 4.228 4.350 0.001 0.000 0.265 186 T C 1.926 176.750 174.700 0.206 0.000 1.038 186 T CA 1.406 63.617 62.100 0.186 0.000 1.144 186 T CB -0.420 68.507 68.868 0.097 0.000 0.866 186 T HN 0.305 nan 8.240 nan 0.000 0.434 187 A N 2.454 125.336 122.820 0.104 0.000 1.902 187 A HA -0.177 4.143 4.320 0.001 0.000 0.217 187 A C 2.244 179.921 177.584 0.154 0.000 1.181 187 A CA 1.605 53.711 52.037 0.115 0.000 0.623 187 A CB -0.729 18.291 19.000 0.035 0.000 0.818 187 A HN 0.381 nan 8.150 nan 0.000 0.443 188 N N -1.329 117.450 118.700 0.132 0.000 2.104 188 N HA -0.205 4.535 4.740 0.001 0.000 0.190 188 N C 1.560 177.202 175.510 0.220 0.000 1.024 188 N CA 1.833 54.971 53.050 0.148 0.000 0.853 188 N CB -0.670 37.878 38.487 0.102 0.000 1.008 188 N HN 0.719 nan 8.380 nan 0.000 0.424 189 Y N 1.293 121.691 120.300 0.163 0.000 2.181 189 Y HA -0.053 4.497 4.550 0.001 0.000 0.288 189 Y C 2.190 178.259 175.900 0.281 0.000 1.146 189 Y CA 1.196 59.417 58.100 0.201 0.000 1.164 189 Y CB -0.224 38.358 38.460 0.203 0.000 0.982 189 Y HN -0.020 nan 8.280 nan 0.000 0.515 190 L N -1.248 120.276 121.223 0.503 0.000 2.056 190 L HA -0.213 4.127 4.340 0.001 0.000 0.207 190 L C 2.328 179.406 176.870 0.347 0.000 1.078 190 L CA 0.931 56.074 54.840 0.504 0.000 0.749 190 L CB -0.674 41.645 42.059 0.435 0.000 0.901 190 L HN 0.119 nan 8.230 nan 0.000 0.433 191 V N 0.171 120.254 119.914 0.282 0.000 2.255 191 V HA -0.308 3.813 4.120 0.001 0.000 0.247 191 V C 2.426 178.643 176.094 0.205 0.000 1.051 191 V CA 1.607 64.093 62.300 0.310 0.000 1.018 191 V CB -0.435 31.555 31.823 0.280 0.000 0.641 191 V HN 0.279 nan 8.190 nan 0.000 0.445 192 I N -1.039 119.607 120.570 0.126 0.000 2.208 192 I HA -0.241 3.930 4.170 0.001 0.000 0.245 192 I C 2.237 178.408 176.117 0.090 0.000 1.097 192 I CA 1.530 62.864 61.300 0.056 0.000 1.363 192 I CB -1.433 36.545 38.000 -0.036 0.000 1.051 192 I HN 0.553 nan 8.210 nan 0.000 0.413 193 W N 1.748 122.962 121.300 -0.143 0.000 2.358 193 W HA -0.200 4.469 4.660 0.014 0.000 0.303 193 W C 2.775 179.290 176.519 -0.007 0.000 1.208 193 W CA 0.800 58.077 57.345 -0.113 0.000 1.274 193 W CB -0.832 28.564 29.460 -0.106 0.000 1.138 193 W HN 0.137 nan 8.180 nan 0.000 0.515 194 C N 0.276 119.604 119.300 0.046 0.000 2.413 194 C HA -0.227 4.233 4.460 0.001 0.000 0.276 194 C C 2.812 177.759 174.990 -0.071 0.000 1.236 194 C CA 1.415 60.394 59.018 -0.065 0.000 1.735 194 C CB -1.441 26.348 27.740 0.081 0.000 2.031 194 C HN 0.290 nan 8.230 nan 0.000 0.474 195 I N 0.770 121.328 120.570 -0.020 0.000 2.202 195 I HA -0.163 4.008 4.170 0.001 0.000 0.242 195 I C 2.167 178.276 176.117 -0.013 0.000 1.091 195 I CA 1.493 62.772 61.300 -0.037 0.000 1.368 195 I CB -0.672 37.316 38.000 -0.019 0.000 1.058 195 I HN 0.284 nan 8.210 nan 0.000 0.410 196 D N 1.189 121.610 120.400 0.034 0.000 2.106 196 D HA -0.191 4.450 4.640 0.001 0.000 0.191 196 D C 2.309 178.633 176.300 0.040 0.000 0.997 196 D CA 1.475 55.516 54.000 0.067 0.000 0.834 196 D CB -0.433 40.464 40.800 0.162 0.000 0.956 196 D HN 0.279 nan 8.370 nan 0.000 0.448 197 L N 0.296 121.513 121.223 -0.011 0.000 2.056 197 L HA -0.166 4.175 4.340 0.001 0.000 0.207 197 L C 2.439 179.273 176.870 -0.061 0.000 1.078 197 L CA 1.000 55.802 54.840 -0.063 0.000 0.749 197 L CB -0.309 41.621 42.059 -0.214 0.000 0.901 197 L HN -0.038 nan 8.230 nan 0.000 0.433 198 E N 0.215 120.371 120.200 -0.074 0.000 2.077 198 E HA -0.177 4.173 4.350 0.001 0.000 0.193 198 E C 2.125 178.699 176.600 -0.045 0.000 0.989 198 E CA 1.386 57.744 56.400 -0.069 0.000 0.800 198 E CB -0.281 29.365 29.700 -0.089 0.000 0.746 198 E HN 0.156 nan 8.360 nan 0.000 0.452 199 V N 1.020 120.916 119.914 -0.031 0.000 2.343 199 V HA -0.220 3.901 4.120 0.001 0.000 0.247 199 V C 1.653 177.742 176.094 -0.010 0.000 1.051 199 V CA 2.231 64.520 62.300 -0.018 0.000 1.036 199 V CB -0.478 31.340 31.823 -0.008 0.000 0.654 199 V HN 0.339 nan 8.190 nan 0.000 0.451 200 E N -0.625 119.573 120.200 -0.002 0.000 2.512 200 E HA -0.041 4.310 4.350 0.001 0.000 0.195 200 E C 0.493 177.090 176.600 -0.005 0.000 1.083 200 E CA 0.117 56.520 56.400 0.005 0.000 0.873 200 E CB -0.057 29.656 29.700 0.022 0.000 0.897 200 E HN 0.619 nan 8.360 nan 0.000 0.514 201 E N -0.082 120.107 120.200 -0.018 0.000 3.070 201 E HA -0.233 4.118 4.350 0.001 0.000 0.285 201 E C -0.485 176.099 176.600 -0.027 0.000 0.972 201 E CA 0.462 56.848 56.400 -0.023 0.000 0.915 201 E CB -1.046 28.644 29.700 -0.016 0.000 1.466 201 E HN 0.223 nan 8.360 nan 0.000 0.432 202 K N 0.181 120.562 120.400 -0.033 0.000 2.758 202 K HA 0.220 4.541 4.320 0.001 0.000 0.250 202 K C 0.933 177.492 176.600 -0.068 0.000 1.268 202 K CA -0.299 55.962 56.287 -0.043 0.000 1.228 202 K CB 0.185 32.664 32.500 -0.034 0.000 1.715 202 K HN 0.197 nan 8.250 nan 0.000 0.334 203 C N 0.218 119.482 119.300 -0.059 0.000 2.446 203 C HA -0.125 4.336 4.460 0.001 0.000 0.277 203 C C 2.722 177.670 174.990 -0.071 0.000 1.275 203 C CA 1.067 60.046 59.018 -0.066 0.000 1.727 203 C CB -0.547 27.162 27.740 -0.052 0.000 2.010 203 C HN 0.783 nan 8.230 nan 0.000 0.486 204 A N 0.303 123.085 122.820 -0.062 0.000 1.877 204 A HA -0.145 4.176 4.320 0.001 0.000 0.216 204 A C 2.044 179.576 177.584 -0.086 0.000 1.186 204 A CA 1.664 53.663 52.037 -0.064 0.000 0.620 204 A CB -0.654 18.314 19.000 -0.053 0.000 0.822 204 A HN 0.473 nan 8.150 nan 0.000 0.443 205 L N -0.870 120.292 121.223 -0.101 0.000 2.109 205 L HA -0.081 4.260 4.340 0.001 0.000 0.207 205 L C 2.345 179.088 176.870 -0.211 0.000 1.086 205 L CA 2.031 56.782 54.840 -0.148 0.000 0.760 205 L CB -0.544 41.430 42.059 -0.141 0.000 0.910 205 L HN 0.488 nan 8.230 nan 0.000 0.437 206 M N -0.520 118.966 119.600 -0.189 0.000 2.108 206 M HA -0.251 4.230 4.480 0.001 0.000 0.261 206 M C 1.974 178.203 176.300 -0.118 0.000 1.066 206 M CA 1.870 57.053 55.300 -0.195 0.000 1.107 206 M CB -0.559 31.952 32.600 -0.149 0.000 1.356 206 M HN 0.422 nan 8.290 nan 0.000 0.406 207 E N -0.505 119.645 120.200 -0.083 0.000 2.110 207 E HA -0.235 4.116 4.350 0.001 0.000 0.193 207 E C 2.056 178.647 176.600 -0.016 0.000 0.988 207 E CA 1.015 57.396 56.400 -0.031 0.000 0.804 207 E CB -0.181 29.500 29.700 -0.032 0.000 0.745 207 E HN 0.525 nan 8.360 nan 0.000 0.458 208 Q N 0.824 120.581 119.800 -0.072 0.000 2.016 208 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 208 Q C 2.335 178.301 176.000 -0.057 0.000 0.978 208 Q CA 1.111 56.866 55.803 -0.079 0.000 0.833 208 Q CB -0.277 28.384 28.738 -0.129 0.000 0.895 208 Q HN 0.163 nan 8.270 nan 0.000 0.427 209 V N 1.351 121.177 119.914 -0.147 0.000 2.392 209 V HA -0.275 3.846 4.120 0.001 0.000 0.249 209 V C 2.491 178.597 176.094 0.019 0.000 1.059 209 V CA 1.750 63.959 62.300 -0.152 0.000 1.051 209 V CB -1.242 30.295 31.823 -0.477 0.000 0.658 209 V HN 0.403 nan 8.190 nan 0.000 0.455 210 A N -0.694 122.172 122.820 0.077 0.000 1.908 210 A HA -0.308 4.013 4.320 0.001 0.000 0.218 210 A C 2.246 179.889 177.584 0.099 0.000 1.181 210 A CA 2.016 54.192 52.037 0.232 0.000 0.627 210 A CB -0.898 18.305 19.000 0.339 0.000 0.818 210 A HN 0.704 nan 8.150 nan 0.000 0.445 211 H N -0.343 118.743 119.070 0.027 0.000 2.319 211 H HA -0.152 4.399 4.556 -0.008 0.000 0.297 211 H C 1.893 177.294 175.328 0.122 0.000 1.097 211 H CA 2.126 58.220 56.048 0.077 0.000 1.285 211 H CB -0.035 29.773 29.762 0.077 0.000 1.368 211 H HN 0.433 nan 8.280 nan 0.000 0.495 212 Q N -0.163 119.746 119.800 0.182 0.000 2.172 212 Q HA -0.058 4.283 4.340 0.001 0.000 0.200 212 Q C 2.367 178.475 176.000 0.181 0.000 0.964 212 Q CA 1.358 57.221 55.803 0.101 0.000 0.855 212 Q CB -0.540 28.113 28.738 -0.142 0.000 0.918 212 Q HN 0.514 nan 8.270 nan 0.000 0.444 213 T N 1.905 116.510 114.554 0.084 0.000 2.684 213 T HA -0.105 4.246 4.350 0.001 0.000 0.267 213 T C 1.866 176.471 174.700 -0.158 0.000 1.036 213 T CA 0.993 63.079 62.100 -0.024 0.000 1.148 213 T CB -0.038 68.722 68.868 -0.179 0.000 0.863 213 T HN 0.129 nan 8.240 nan 0.000 0.436 214 I N 1.014 121.426 120.570 -0.264 0.000 2.353 214 I HA -0.059 4.111 4.170 0.001 0.000 0.248 214 I C 2.583 178.683 176.117 -0.028 0.000 1.119 214 I CA 0.668 61.810 61.300 -0.264 0.000 1.417 214 I CB -1.541 36.117 38.000 -0.571 0.000 1.078 214 I HN 0.113 nan 8.210 nan 0.000 0.421 215 V N 0.857 120.820 119.914 0.083 0.000 2.250 215 V HA -0.356 3.765 4.120 0.001 0.000 0.250 215 V C 2.618 178.585 176.094 -0.212 0.000 1.060 215 V CA 2.433 64.668 62.300 -0.108 0.000 1.030 215 V CB -0.669 31.262 31.823 0.181 0.000 0.643 215 V HN 0.357 nan 8.190 nan 0.000 0.445 216 M N -0.465 119.165 119.600 0.050 0.000 2.159 216 M HA -0.167 4.314 4.480 0.001 0.000 0.263 216 M C 2.134 178.410 176.300 -0.040 0.000 1.063 216 M CA 1.729 57.029 55.300 -0.001 0.000 1.110 216 M CB -0.645 32.000 32.600 0.074 0.000 1.374 216 M HN 0.355 nan 8.290 nan 0.000 0.411 217 Q N -1.337 118.458 119.800 -0.008 0.000 2.084 217 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 217 Q C 2.015 178.041 176.000 0.043 0.000 0.978 217 Q CA 1.635 57.441 55.803 0.005 0.000 0.844 217 Q CB -0.349 28.378 28.738 -0.019 0.000 0.898 217 Q HN 0.446 nan 8.270 nan 0.000 0.426 218 F N 0.904 120.765 119.950 -0.147 0.000 2.095 218 F HA -0.222 4.309 4.527 0.007 0.000 0.298 218 F C 2.141 177.897 175.800 -0.074 0.000 1.104 218 F CA 1.045 58.998 58.000 -0.079 0.000 1.232 218 F CB -0.410 38.584 39.000 -0.011 0.000 0.987 218 F HN 0.033 nan 8.300 nan 0.000 0.475 219 I N -0.374 120.139 120.570 -0.095 0.000 2.151 219 I HA -0.358 3.813 4.170 0.001 0.000 0.243 219 I C 2.312 178.431 176.117 0.003 0.000 1.080 219 I CA 1.465 62.736 61.300 -0.048 0.000 1.339 219 I CB -0.604 37.333 38.000 -0.105 0.000 1.039 219 I HN 0.109 nan 8.210 nan 0.000 0.409 220 L N 0.028 121.235 121.223 -0.028 0.000 2.093 220 L HA -0.197 4.143 4.340 0.001 0.000 0.208 220 L C 2.600 179.450 176.870 -0.033 0.000 1.085 220 L CA 1.304 56.125 54.840 -0.031 0.000 0.755 220 L CB -0.651 41.380 42.059 -0.047 0.000 0.904 220 L HN 0.313 nan 8.230 nan 0.000 0.435 221 E N 0.695 120.862 120.200 -0.054 0.000 2.051 221 E HA -0.276 4.075 4.350 0.001 0.000 0.192 221 E C 2.242 178.815 176.600 -0.045 0.000 0.991 221 E CA 1.199 57.550 56.400 -0.082 0.000 0.799 221 E CB -0.031 29.558 29.700 -0.185 0.000 0.748 221 E HN 0.269 nan 8.360 nan 0.000 0.449 222 L N 1.114 122.338 121.223 0.002 0.000 2.012 222 L HA -0.172 4.169 4.340 0.001 0.000 0.210 222 L C 2.299 179.174 176.870 0.009 0.000 1.073 222 L CA 2.390 57.250 54.840 0.032 0.000 0.748 222 L CB -0.939 41.182 42.059 0.103 0.000 0.891 222 L HN 0.202 nan 8.230 nan 0.000 0.431 223 A N -0.458 122.370 122.820 0.013 0.000 1.865 223 A HA -0.279 4.042 4.320 0.001 0.000 0.217 223 A C 2.292 179.872 177.584 -0.007 0.000 1.191 223 A CA 2.231 54.272 52.037 0.007 0.000 0.623 223 A CB -0.612 18.396 19.000 0.014 0.000 0.826 223 A HN 0.546 nan 8.150 nan 0.000 0.444 224 K N -0.270 120.120 120.400 -0.016 0.000 2.074 224 K HA -0.128 4.193 4.320 0.001 0.000 0.209 224 K C 2.360 178.947 176.600 -0.022 0.000 1.048 224 K CA 1.474 57.748 56.287 -0.022 0.000 0.926 224 K CB -0.311 32.170 32.500 -0.030 0.000 0.713 224 K HN 0.373 nan 8.250 nan 0.000 0.444 225 S N 0.789 116.475 115.700 -0.024 0.000 2.370 225 S HA -0.072 4.399 4.470 0.001 0.000 0.226 225 S C 1.614 176.202 174.600 -0.021 0.000 1.033 225 S CA 1.171 59.356 58.200 -0.023 0.000 1.011 225 S CB -0.038 63.148 63.200 -0.024 0.000 0.852 225 S HN 0.200 nan 8.310 nan 0.000 0.457 226 L N -0.091 121.120 121.223 -0.019 0.000 2.616 226 L HA 0.294 4.635 4.340 0.001 0.000 0.229 226 L C 0.736 177.597 176.870 -0.015 0.000 1.110 226 L CA 0.102 54.931 54.840 -0.019 0.000 0.884 226 L CB -0.033 42.013 42.059 -0.021 0.000 1.115 226 L HN 0.123 nan 8.230 nan 0.000 0.481 227 K N -0.740 119.652 120.400 -0.013 0.000 3.274 227 K HA -0.156 4.165 4.320 0.001 0.000 0.300 227 K C -0.175 176.420 176.600 -0.007 0.000 1.230 227 K CA 0.327 56.607 56.287 -0.011 0.000 0.884 227 K CB -1.894 30.599 32.500 -0.011 0.000 1.242 227 K HN 0.152 nan 8.250 nan 0.000 0.467 228 V N 0.286 120.197 119.914 -0.005 0.000 3.096 228 V HA 0.217 4.338 4.120 0.001 0.000 0.319 228 V C 0.721 176.819 176.094 0.007 0.000 1.082 228 V CA -0.867 61.433 62.300 0.001 0.000 1.022 228 V CB 1.621 33.445 31.823 0.000 0.000 1.103 228 V HN 0.111 nan 8.190 nan 0.000 0.455 229 D N 2.610 123.019 120.400 0.014 0.000 2.390 229 D HA 0.129 4.770 4.640 0.001 0.000 0.249 229 D C -1.504 174.820 176.300 0.041 0.000 1.144 229 D CA -1.382 52.630 54.000 0.020 0.000 0.880 229 D CB 2.049 42.864 40.800 0.024 0.000 1.182 229 D HN 0.256 nan 8.370 nan 0.000 0.451 230 P HA -0.116 nan 4.420 nan 0.000 0.220 230 P C 1.048 178.444 177.300 0.159 0.000 1.148 230 P CA 0.802 63.947 63.100 0.075 0.000 0.803 230 P CB 0.301 32.016 31.700 0.025 0.000 0.782 231 R N -0.201 120.368 120.500 0.115 0.000 2.189 231 R HA 0.035 4.376 4.340 0.001 0.000 0.223 231 R C 2.194 178.662 176.300 0.281 0.000 1.092 231 R CA 1.271 57.475 56.100 0.174 0.000 0.989 231 R CB -0.544 29.796 30.300 0.067 0.000 0.876 231 R HN 0.182 nan 8.270 nan 0.000 0.457 232 A N 0.171 123.089 122.820 0.163 0.000 2.095 232 A HA -0.035 4.286 4.320 0.001 0.000 0.212 232 A C 1.943 179.548 177.584 0.034 0.000 1.162 232 A CA 0.626 52.719 52.037 0.095 0.000 0.753 232 A CB 0.049 19.078 19.000 0.047 0.000 0.840 232 A HN 0.570 nan 8.150 nan 0.000 0.468 233 C N -2.039 117.298 119.300 0.061 0.000 3.491 233 C HA 0.444 4.905 4.460 0.001 0.000 0.298 233 C C 2.037 177.018 174.990 -0.015 0.000 1.424 233 C CA -0.080 58.931 59.018 -0.013 0.000 1.772 233 C CB -1.978 25.768 27.740 0.009 0.000 2.447 233 C HN 0.591 nan 8.230 nan 0.000 0.670 234 F N 2.866 122.860 119.950 0.072 0.000 2.216 234 F HA 0.106 4.633 4.527 -0.000 0.000 0.300 234 F C 2.327 178.264 175.800 0.227 0.000 1.085 234 F CA 1.095 59.163 58.000 0.113 0.000 1.326 234 F CB -0.840 38.226 39.000 0.110 0.000 1.027 234 F HN 0.037 nan 8.300 nan 0.000 0.497 235 R N 1.236 121.312 120.500 -0.706 0.000 2.127 235 R HA -0.182 4.159 4.340 0.001 0.000 0.238 235 R C 2.370 178.686 176.300 0.027 0.000 1.134 235 R CA 1.763 57.741 56.100 -0.203 0.000 0.975 235 R CB -0.777 29.293 30.300 -0.382 0.000 0.865 235 R HN 0.649 nan 8.270 nan 0.000 0.447 236 Q N 0.061 119.827 119.800 -0.058 0.000 2.291 236 Q HA -0.169 4.172 4.340 0.001 0.000 0.205 236 Q C 1.854 177.803 176.000 -0.085 0.000 0.970 236 Q CA 1.143 56.905 55.803 -0.069 0.000 0.876 236 Q CB -0.487 28.196 28.738 -0.092 0.000 0.935 236 Q HN 0.345 nan 8.270 nan 0.000 0.455 237 F N 1.908 121.760 119.950 -0.162 0.000 2.065 237 F HA -0.225 4.299 4.527 -0.004 0.000 0.298 237 F C 1.600 177.194 175.800 -0.344 0.000 1.112 237 F CA 1.510 59.369 58.000 -0.234 0.000 1.212 237 F CB -0.437 38.350 39.000 -0.356 0.000 0.975 237 F HN -0.050 nan 8.300 nan 0.000 0.476 238 F N 0.400 120.233 119.950 -0.194 0.000 2.134 238 F HA -0.186 4.340 4.527 -0.001 0.000 0.299 238 F C 2.521 178.067 175.800 -0.423 0.000 1.097 238 F CA 1.699 59.454 58.000 -0.407 0.000 1.264 238 F CB -1.443 37.554 39.000 -0.005 0.000 1.001 238 F HN -0.101 nan 8.300 nan 0.000 0.479 239 T N -0.099 114.394 114.554 -0.101 0.000 2.635 239 T HA -0.227 4.124 4.350 0.001 0.000 0.267 239 T C 1.883 176.435 174.700 -0.248 0.000 1.040 239 T CA 1.626 63.639 62.100 -0.145 0.000 1.156 239 T CB -0.262 68.542 68.868 -0.107 0.000 0.863 239 T HN -0.014 nan 8.240 nan 0.000 0.430 240 K N 0.783 120.976 120.400 -0.345 0.000 2.057 240 K HA 0.090 4.411 4.320 0.001 0.000 0.207 240 K C 1.995 178.411 176.600 -0.307 0.000 1.049 240 K CA 0.708 56.745 56.287 -0.417 0.000 0.931 240 K CB -0.779 31.252 32.500 -0.783 0.000 0.714 240 K HN 0.245 nan 8.250 nan 0.000 0.440 241 I N 0.880 121.160 120.570 -0.483 0.000 2.493 241 I HA -0.214 3.957 4.170 0.001 0.000 0.254 241 I C 1.067 176.932 176.117 -0.420 0.000 1.160 241 I CA 1.449 62.410 61.300 -0.565 0.000 1.445 241 I CB 0.121 37.244 38.000 -1.462 0.000 1.086 241 I HN 0.032 nan 8.210 nan 0.000 0.433 242 K N -0.089 120.095 120.400 -0.359 0.000 2.404 242 K HA 0.081 4.402 4.320 0.001 0.000 0.194 242 K C 0.517 177.060 176.600 -0.094 0.000 1.023 242 K CA 0.285 56.463 56.287 -0.182 0.000 1.094 242 K CB -0.195 32.228 32.500 -0.129 0.000 0.841 242 K HN 0.413 nan 8.250 nan 0.000 0.523 243 T N -1.831 112.661 114.554 -0.103 0.000 2.932 243 T HA 0.145 4.496 4.350 0.001 0.000 0.312 243 T C 1.426 176.111 174.700 -0.026 0.000 1.071 243 T CA -0.125 61.937 62.100 -0.063 0.000 1.128 243 T CB 1.631 70.455 68.868 -0.073 0.000 0.984 243 T HN 0.098 nan 8.240 nan 0.000 0.549 244 A N 2.300 125.110 122.820 -0.017 0.000 1.940 244 A HA -0.021 4.299 4.320 0.001 0.000 0.219 244 A C 1.163 178.751 177.584 0.006 0.000 1.176 244 A CA 1.422 53.458 52.037 -0.002 0.000 0.631 244 A CB -0.941 18.057 19.000 -0.003 0.000 0.814 244 A HN 1.031 nan 8.150 nan 0.000 0.446 245 D N -1.031 119.372 120.400 0.004 0.000 2.308 245 D HA 0.250 4.891 4.640 0.001 0.000 0.251 245 D C 0.304 176.620 176.300 0.026 0.000 1.127 245 D CA -0.467 53.543 54.000 0.016 0.000 0.876 245 D CB 0.558 41.367 40.800 0.015 0.000 1.176 245 D HN 0.245 nan 8.370 nan 0.000 0.446 246 R N 2.063 122.584 120.500 0.036 0.000 2.449 246 R HA 0.031 4.372 4.340 0.001 0.000 0.262 246 R C 1.553 177.893 176.300 0.066 0.000 1.006 246 R CA -0.088 56.040 56.100 0.046 0.000 1.104 246 R CB -0.034 30.295 30.300 0.048 0.000 1.206 246 R HN 0.630 nan 8.270 nan 0.000 0.538 247 Q N 0.426 120.272 119.800 0.076 0.000 2.020 247 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 247 Q C 1.441 177.532 176.000 0.152 0.000 0.982 247 Q CA 1.622 57.484 55.803 0.099 0.000 0.838 247 Q CB -0.094 28.698 28.738 0.090 0.000 0.899 247 Q HN 0.512 nan 8.270 nan 0.000 0.423 248 Y N 0.585 120.899 120.300 0.024 0.000 2.128 248 Y HA -0.303 4.253 4.550 0.009 0.000 0.284 248 Y C 2.449 178.393 175.900 0.074 0.000 1.154 248 Y CA 2.033 60.165 58.100 0.053 0.000 1.149 248 Y CB -0.102 38.344 38.460 -0.023 0.000 0.976 248 Y HN 0.243 nan 8.280 nan 0.000 0.505 249 M N 0.106 119.720 119.600 0.022 0.000 2.149 249 M HA -0.268 4.212 4.480 0.001 0.000 0.261 249 M C 2.141 178.484 176.300 0.071 0.000 1.064 249 M CA 2.320 57.600 55.300 -0.033 0.000 1.102 249 M CB -0.260 32.338 32.600 -0.004 0.000 1.369 249 M HN 0.391 nan 8.290 nan 0.000 0.408 250 E N -0.469 119.776 120.200 0.076 0.000 2.058 250 E HA -0.173 4.178 4.350 0.001 0.000 0.194 250 E C 1.873 178.522 176.600 0.080 0.000 0.997 250 E CA 1.616 58.065 56.400 0.082 0.000 0.801 250 E CB -0.402 29.341 29.700 0.072 0.000 0.746 250 E HN 0.691 nan 8.360 nan 0.000 0.450 251 G N 0.002 108.854 108.800 0.087 0.000 2.422 251 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 251 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 251 G C 1.345 176.329 174.900 0.140 0.000 1.140 251 G CA 0.619 45.795 45.100 0.127 0.000 0.775 251 G HN 0.377 nan 8.290 nan 0.000 0.545 252 F N 2.090 121.920 119.950 -0.200 0.000 2.113 252 F HA -0.060 4.470 4.527 0.004 0.000 0.297 252 F C 2.414 178.048 175.800 -0.278 0.000 1.103 252 F CA 1.663 59.309 58.000 -0.591 0.000 1.248 252 F CB -0.149 38.416 39.000 -0.725 0.000 0.999 252 F HN 0.031 nan 8.300 nan 0.000 0.475 253 N N 0.863 119.569 118.700 0.010 0.000 2.166 253 N HA -0.183 4.558 4.740 0.001 0.000 0.186 253 N C 1.443 176.904 175.510 -0.081 0.000 1.019 253 N CA 1.624 54.664 53.050 -0.016 0.000 0.856 253 N CB -0.654 37.907 38.487 0.123 0.000 0.993 253 N HN 0.387 nan 8.380 nan 0.000 0.426 254 D N 1.046 121.428 120.400 -0.030 0.000 2.097 254 D HA -0.094 4.546 4.640 0.001 0.000 0.197 254 D C 1.770 178.059 176.300 -0.019 0.000 0.984 254 D CA 0.792 54.790 54.000 -0.004 0.000 0.826 254 D CB -0.089 40.731 40.800 0.033 0.000 0.973 254 D HN 0.269 nan 8.370 nan 0.000 0.460 255 E N 0.445 120.629 120.200 -0.028 0.000 2.077 255 E HA -0.144 4.206 4.350 0.001 0.000 0.193 255 E C 2.236 178.788 176.600 -0.079 0.000 0.989 255 E CA 0.254 56.657 56.400 0.005 0.000 0.800 255 E CB -0.368 29.434 29.700 0.170 0.000 0.746 255 E HN 0.202 nan 8.360 nan 0.000 0.452 256 L N 1.881 122.926 121.223 -0.297 0.000 2.012 256 L HA -0.176 4.165 4.340 0.001 0.000 0.210 256 L C 2.050 178.907 176.870 -0.023 0.000 1.073 256 L CA 1.844 56.533 54.840 -0.250 0.000 0.748 256 L CB -0.457 41.301 42.059 -0.501 0.000 0.891 256 L HN -0.082 nan 8.230 nan 0.000 0.431 257 E N 0.049 120.227 120.200 -0.038 0.000 2.085 257 E HA -0.190 4.161 4.350 0.001 0.000 0.194 257 E C 2.227 178.834 176.600 0.012 0.000 0.994 257 E CA 1.415 57.813 56.400 -0.003 0.000 0.801 257 E CB -0.656 29.041 29.700 -0.005 0.000 0.743 257 E HN 0.625 nan 8.360 nan 0.000 0.453 258 A N 0.745 123.582 122.820 0.027 0.000 1.877 258 A HA -0.180 4.141 4.320 0.001 0.000 0.216 258 A C 2.153 179.771 177.584 0.056 0.000 1.186 258 A CA 1.392 53.451 52.037 0.037 0.000 0.620 258 A CB -0.892 18.137 19.000 0.048 0.000 0.822 258 A HN 0.290 nan 8.150 nan 0.000 0.443 259 F N 1.046 120.965 119.950 -0.050 0.000 2.065 259 F HA -0.215 4.307 4.527 -0.008 0.000 0.298 259 F C 2.157 177.931 175.800 -0.043 0.000 1.112 259 F CA 2.345 60.318 58.000 -0.044 0.000 1.212 259 F CB -0.310 38.654 39.000 -0.060 0.000 0.975 259 F HN 0.149 nan 8.300 nan 0.000 0.476 260 K N -0.167 120.163 120.400 -0.116 0.000 2.103 260 K HA -0.195 4.126 4.320 0.001 0.000 0.207 260 K C 2.003 178.476 176.600 -0.212 0.000 1.048 260 K CA 1.495 57.647 56.287 -0.225 0.000 0.930 260 K CB -0.304 32.158 32.500 -0.064 0.000 0.716 260 K HN 0.287 nan 8.250 nan 0.000 0.444 261 E N 0.879 121.001 120.200 -0.130 0.000 2.077 261 E HA -0.166 4.185 4.350 0.001 0.000 0.193 261 E C 2.028 178.547 176.600 -0.135 0.000 0.989 261 E CA 1.194 57.532 56.400 -0.105 0.000 0.800 261 E CB -0.027 29.638 29.700 -0.058 0.000 0.746 261 E HN 0.300 nan 8.360 nan 0.000 0.452 262 R N 0.207 120.606 120.500 -0.169 0.000 2.081 262 R HA -0.074 4.267 4.340 0.001 0.000 0.235 262 R C 2.526 178.681 176.300 -0.243 0.000 1.131 262 R CA 1.110 57.108 56.100 -0.171 0.000 0.960 262 R CB -0.463 29.758 30.300 -0.133 0.000 0.856 262 R HN 0.026 nan 8.270 nan 0.000 0.436 263 V N 1.238 120.901 119.914 -0.418 0.000 2.332 263 V HA -0.285 3.836 4.120 0.001 0.000 0.248 263 V C 2.335 178.302 176.094 -0.211 0.000 1.055 263 V CA 1.830 63.902 62.300 -0.381 0.000 1.038 263 V CB -0.497 31.001 31.823 -0.542 0.000 0.651 263 V HN 0.313 nan 8.190 nan 0.000 0.450 264 R N 0.010 120.403 120.500 -0.179 0.000 2.081 264 R HA -0.103 4.238 4.340 0.001 0.000 0.235 264 R C 2.498 178.745 176.300 -0.089 0.000 1.131 264 R CA 1.473 57.504 56.100 -0.115 0.000 0.960 264 R CB -0.878 29.364 30.300 -0.096 0.000 0.856 264 R HN 0.598 nan 8.270 nan 0.000 0.436 265 G N 1.072 109.818 108.800 -0.089 0.000 2.446 265 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 265 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 265 G C 1.412 176.276 174.900 -0.060 0.000 1.168 265 G CA 0.349 45.410 45.100 -0.066 0.000 0.771 265 G HN 0.131 nan 8.290 nan 0.000 0.551 266 R N 0.754 121.209 120.500 -0.075 0.000 2.096 266 R HA -0.004 4.337 4.340 0.001 0.000 0.235 266 R C 2.959 179.230 176.300 -0.049 0.000 1.127 266 R CA 1.286 57.351 56.100 -0.059 0.000 0.968 266 R CB -1.031 29.226 30.300 -0.071 0.000 0.861 266 R HN 0.364 nan 8.270 nan 0.000 0.440 267 A N 1.528 124.312 122.820 -0.061 0.000 1.858 267 A HA -0.200 4.121 4.320 0.001 0.000 0.216 267 A C 2.144 179.707 177.584 -0.035 0.000 1.190 267 A CA 1.674 53.682 52.037 -0.047 0.000 0.617 267 A CB -0.364 18.601 19.000 -0.058 0.000 0.827 267 A HN 0.238 nan 8.150 nan 0.000 0.443 268 K N -0.521 119.856 120.400 -0.038 0.000 2.103 268 K HA -0.017 4.304 4.320 0.001 0.000 0.207 268 K C 1.882 178.469 176.600 -0.022 0.000 1.048 268 K CA 1.194 57.464 56.287 -0.029 0.000 0.930 268 K CB -0.318 32.164 32.500 -0.030 0.000 0.716 268 K HN 0.446 nan 8.250 nan 0.000 0.444 269 L N 0.595 121.804 121.223 -0.023 0.000 2.131 269 L HA -0.186 4.155 4.340 0.001 0.000 0.210 269 L C 2.311 179.174 176.870 -0.012 0.000 1.092 269 L CA 1.235 56.065 54.840 -0.017 0.000 0.759 269 L CB -0.125 41.923 42.059 -0.018 0.000 0.903 269 L HN 0.197 nan 8.230 nan 0.000 0.435 270 R N -0.072 120.420 120.500 -0.013 0.000 2.148 270 R HA -0.142 4.198 4.340 0.001 0.000 0.227 270 R C 2.076 178.373 176.300 -0.006 0.000 1.103 270 R CA 1.514 57.609 56.100 -0.008 0.000 0.983 270 R CB -0.143 30.153 30.300 -0.007 0.000 0.874 270 R HN 0.525 nan 8.270 nan 0.000 0.451 271 I N -2.990 117.575 120.570 -0.008 0.000 3.228 271 I HA 0.075 4.246 4.170 0.001 0.000 0.279 271 I C 1.054 177.168 176.117 -0.006 0.000 1.221 271 I CA 0.656 61.952 61.300 -0.007 0.000 1.458 271 I CB 0.032 38.028 38.000 -0.008 0.000 1.105 271 I HN -0.068 nan 8.210 nan 0.000 0.445 272 E N 2.096 122.291 120.200 -0.008 0.000 2.158 272 E HA -0.188 4.163 4.350 0.001 0.000 0.191 272 E C 1.859 178.456 176.600 -0.004 0.000 0.982 272 E CA 0.816 57.212 56.400 -0.006 0.000 0.823 272 E CB -0.060 29.635 29.700 -0.008 0.000 0.766 272 E HN 0.377 nan 8.360 nan 0.000 0.468 273 K N 1.458 121.855 120.400 -0.004 0.000 2.189 273 K HA -0.207 4.114 4.320 0.001 0.000 0.207 273 K C 1.008 177.608 176.600 -0.001 0.000 1.046 273 K CA 1.942 58.227 56.287 -0.002 0.000 0.928 273 K CB -0.037 32.462 32.500 -0.001 0.000 0.720 273 K HN 0.116 nan 8.250 nan 0.000 0.458 274 A N -1.187 121.633 122.820 -0.001 0.000 2.538 274 A HA 0.292 4.613 4.320 0.001 0.000 0.276 274 A C 1.143 178.727 177.584 -0.001 0.000 0.908 274 A CA -0.177 51.860 52.037 -0.000 0.000 1.042 274 A CB -0.360 18.640 19.000 0.001 0.000 1.218 274 A HN 0.266 nan 8.150 nan 0.000 0.517 275 M N 0.967 120.565 119.600 -0.002 0.000 2.180 275 M HA -0.098 4.383 4.480 0.001 0.000 0.260 275 M C 1.614 177.913 176.300 -0.002 0.000 1.071 275 M CA 1.815 57.113 55.300 -0.003 0.000 1.096 275 M CB -0.267 32.331 32.600 -0.005 0.000 1.276 275 M HN 0.547 nan 8.290 nan 0.000 0.426 276 K N 0.000 120.398 120.400 -0.003 0.000 2.780 276 K HA 0.000 4.321 4.320 0.001 0.000 0.191 276 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 276 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543