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 1f9e_1_C DATA FIRST_RESID 149 DATA SEQUENCE LDKVYQMKSX XKPRGYCLII NNHNFASIRD RNGTHLDAGA LTTTFEELHF DATA SEQUENCE EIKPHHDCTV EQIYEILKIY QLMDXHSNMD CFICCILSHG DKGIIYGTDG DATA SEQUENCE XXXXXQEAPI YELTSQFTGL KCPSLAGKPK VFFIQACQGD NYQKGIPVET DATA SEQUENCE D 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 149 L HA 0.000 nan 4.340 nan 0.000 0.249 149 L C 0.000 176.863 176.870 -0.011 0.000 1.165 149 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 149 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 150 D N 1.908 122.299 120.400 -0.014 0.000 2.210 150 D HA 0.300 4.940 4.640 -0.000 0.000 0.249 150 D C -0.034 176.243 176.300 -0.037 0.000 1.062 150 D CA -0.295 53.690 54.000 -0.025 0.000 0.891 150 D CB 1.337 42.122 40.800 -0.024 0.000 1.186 150 D HN 0.016 nan 8.370 nan 0.000 0.432 151 K N 0.752 121.118 120.400 -0.057 0.000 2.414 151 K HA 0.285 4.605 4.320 -0.000 0.000 0.272 151 K C -0.147 176.382 176.600 -0.118 0.000 0.993 151 K CA -0.240 55.999 56.287 -0.080 0.000 0.964 151 K CB 0.891 33.331 32.500 -0.101 0.000 0.925 151 K HN 0.189 nan 8.250 nan 0.000 0.487 152 V N 2.504 122.355 119.914 -0.106 0.000 2.925 152 V HA 0.187 4.307 4.120 -0.000 0.000 0.311 152 V C -1.043 175.015 176.094 -0.060 0.000 1.104 152 V CA -1.083 61.157 62.300 -0.100 0.000 0.954 152 V CB 1.543 33.361 31.823 -0.008 0.000 1.022 152 V HN 0.513 nan 8.190 nan 0.000 0.427 153 Y N 1.990 122.317 120.300 0.045 0.000 2.442 153 Y HA 0.230 4.780 4.550 -0.000 0.000 0.330 153 Y C 0.803 176.734 175.900 0.051 0.000 1.129 153 Y CA 0.095 58.225 58.100 0.050 0.000 1.365 153 Y CB 0.430 38.927 38.460 0.061 0.000 1.233 153 Y HN 0.642 nan 8.280 nan 0.000 0.529 154 Q N 3.493 123.429 119.800 0.227 0.000 2.330 154 Q HA 0.144 4.484 4.340 -0.000 0.000 0.279 154 Q C -0.778 175.295 176.000 0.121 0.000 1.024 154 Q CA 0.233 56.116 55.803 0.134 0.000 0.900 154 Q CB 0.355 29.153 28.738 0.099 0.000 1.221 154 Q HN 0.611 nan 8.270 nan 0.000 0.396 155 M N 4.993 124.650 119.600 0.095 0.000 3.600 155 M HA 0.116 4.596 4.480 -0.000 0.000 0.397 155 M C -0.375 175.955 176.300 0.051 0.000 1.860 155 M CA -0.063 55.285 55.300 0.080 0.000 0.514 155 M CB 0.779 33.456 32.600 0.128 0.000 1.473 155 M HN 0.713 nan 8.290 nan 0.000 0.485 156 K N -0.946 119.465 120.400 0.019 0.000 2.325 156 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 156 K C 1.053 177.628 176.600 -0.042 0.000 1.128 156 K CA 0.330 56.616 56.287 -0.001 0.000 0.931 156 K CB -0.057 32.444 32.500 0.002 0.000 1.125 156 K HN 0.237 nan 8.250 nan 0.000 0.487 161 P HA 0.287 nan 4.420 nan 0.000 0.274 161 P C -0.050 177.055 177.300 -0.326 0.000 1.352 161 P CA -0.139 62.844 63.100 -0.196 0.000 0.947 161 P CB 1.039 32.616 31.700 -0.206 0.000 1.437 162 R N -1.573 118.725 120.500 -0.336 0.000 1.247 162 R HA -0.164 4.176 4.340 -0.000 0.000 0.031 162 R C 0.889 176.884 176.300 -0.508 0.000 0.958 162 R CA 2.142 57.924 56.100 -0.529 0.000 1.979 162 R CB -2.321 27.321 30.300 -1.096 0.000 0.185 162 R HN 0.467 nan 8.270 nan 0.000 0.728 163 G N -2.137 106.327 108.800 -0.560 0.000 2.321 163 G HA2 0.385 4.344 3.960 -0.000 0.000 0.298 163 G HA3 0.385 4.344 3.960 -0.000 0.000 0.298 163 G C -1.382 173.421 174.900 -0.161 0.000 1.385 163 G CA -0.452 44.493 45.100 -0.258 0.000 0.856 163 G HN 0.057 nan 8.290 nan 0.000 0.584 164 Y N -1.144 119.330 120.300 0.290 0.000 2.300 164 Y HA 0.540 5.090 4.550 0.000 0.000 0.328 164 Y C 1.016 176.946 175.900 0.050 0.000 1.270 164 Y CA -0.147 58.090 58.100 0.228 0.000 1.352 164 Y CB 1.632 40.291 38.460 0.331 0.000 1.286 164 Y HN 0.625 nan 8.280 nan 0.000 0.536 165 C N 5.325 124.668 119.300 0.073 0.000 2.978 165 C HA 0.510 4.970 4.460 -0.000 0.000 0.274 165 C C -0.427 174.397 174.990 -0.276 0.000 1.087 165 C CA -1.056 57.802 59.018 -0.267 0.000 1.453 165 C CB -1.801 25.781 27.740 -0.263 0.000 1.838 165 C HN 0.765 nan 8.230 nan 0.000 0.470 166 L N 4.095 125.059 121.223 -0.431 0.000 2.473 166 L HA 0.444 4.784 4.340 -0.000 0.000 0.265 166 L C 0.192 176.923 176.870 -0.233 0.000 1.243 166 L CA 0.151 54.808 54.840 -0.306 0.000 0.822 166 L CB 0.372 42.205 42.059 -0.376 0.000 1.101 166 L HN 0.512 nan 8.230 nan 0.000 0.507 167 I N 2.369 122.872 120.570 -0.112 0.000 2.602 167 I HA 0.140 4.310 4.170 -0.000 0.000 0.274 167 I C -0.855 175.219 176.117 -0.072 0.000 1.191 167 I CA -0.408 60.831 61.300 -0.101 0.000 1.068 167 I CB 1.598 39.544 38.000 -0.089 0.000 1.274 167 I HN 0.308 nan 8.210 nan 0.000 0.485 168 I N 4.434 124.967 120.570 -0.061 0.000 2.421 168 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 168 I C 0.489 176.579 176.117 -0.044 0.000 1.089 168 I CA 0.243 61.519 61.300 -0.040 0.000 1.354 168 I CB 0.079 38.059 38.000 -0.033 0.000 1.413 168 I HN 0.501 nan 8.210 nan 0.000 0.513 169 N N 6.817 125.468 118.700 -0.082 0.000 2.546 169 N HA 0.170 4.910 4.740 -0.000 0.000 0.238 169 N C -0.890 174.644 175.510 0.040 0.000 0.984 169 N CA -0.350 52.682 53.050 -0.031 0.000 0.935 169 N CB 0.518 38.971 38.487 -0.055 0.000 1.122 169 N HN 0.350 nan 8.380 nan 0.000 0.510 170 N N 1.736 120.473 118.700 0.061 0.000 2.422 170 N HA 0.146 4.886 4.740 -0.000 0.000 0.266 170 N C 0.347 175.956 175.510 0.165 0.000 1.007 170 N CA -0.237 52.838 53.050 0.042 0.000 0.941 170 N CB 1.433 39.956 38.487 0.059 0.000 1.115 170 N HN 0.696 nan 8.380 nan 0.000 0.492 171 H N 1.836 120.899 119.070 -0.012 0.000 2.143 171 H HA 0.246 4.802 4.556 -0.000 0.000 0.238 171 H C -0.152 175.260 175.328 0.140 0.000 0.914 171 H CA 0.218 56.316 56.048 0.083 0.000 1.154 171 H CB 0.042 29.824 29.762 0.033 0.000 1.359 171 H HN 0.428 nan 8.280 nan 0.000 0.493 172 N N 1.082 119.674 118.700 -0.179 0.000 2.466 172 N HA 0.011 4.751 4.740 -0.000 0.000 0.263 172 N C -1.266 174.097 175.510 -0.244 0.000 1.178 172 N CA -0.111 52.826 53.050 -0.189 0.000 0.983 172 N CB -0.692 37.809 38.487 0.024 0.000 1.331 172 N HN 0.257 nan 8.380 nan 0.000 0.500 173 F N 1.824 121.720 119.950 -0.089 0.000 2.843 173 F HA 0.269 4.796 4.527 -0.000 0.000 0.290 173 F C 1.340 177.128 175.800 -0.021 0.000 1.221 173 F CA -0.557 57.430 58.000 -0.022 0.000 1.413 173 F CB -0.650 38.366 39.000 0.027 0.000 1.019 173 F HN 0.443 nan 8.300 nan 0.000 0.512 174 A N 0.212 123.050 122.820 0.030 0.000 2.701 174 A HA -0.025 4.295 4.320 -0.000 0.000 0.290 174 A C 1.843 179.445 177.584 0.029 0.000 1.534 174 A CA 0.592 52.646 52.037 0.029 0.000 1.137 174 A CB -0.491 18.514 19.000 0.009 0.000 1.032 174 A HN 0.381 nan 8.150 nan 0.000 0.580 175 S N 1.981 117.647 115.700 -0.056 0.000 2.559 175 S HA -0.073 4.397 4.470 -0.000 0.000 0.250 175 S C 0.872 175.416 174.600 -0.092 0.000 0.977 175 S CA 0.327 58.492 58.200 -0.058 0.000 0.958 175 S CB -0.711 62.458 63.200 -0.052 0.000 0.751 175 S HN 0.542 nan 8.310 nan 0.000 0.534 176 I N 4.734 125.215 120.570 -0.149 0.000 2.460 176 I HA 0.142 4.311 4.170 -0.000 0.000 0.297 176 I C 0.585 176.633 176.117 -0.115 0.000 1.139 176 I CA -0.161 60.981 61.300 -0.264 0.000 1.340 176 I CB -0.771 36.937 38.000 -0.487 0.000 1.444 176 I HN 0.171 nan 8.210 nan 0.000 0.557 177 R N 3.926 124.399 120.500 -0.045 0.000 2.740 177 R HA -0.010 4.330 4.340 -0.000 0.000 0.263 177 R C -0.116 176.249 176.300 0.107 0.000 0.997 177 R CA -0.274 55.849 56.100 0.039 0.000 1.108 177 R CB 0.237 30.561 30.300 0.040 0.000 0.969 177 R HN 0.425 nan 8.270 nan 0.000 0.431 178 D N 1.894 122.328 120.400 0.058 0.000 2.399 178 D HA 0.002 4.641 4.640 -0.000 0.000 0.241 178 D C 0.453 176.741 176.300 -0.019 0.000 1.133 178 D CA 0.178 54.170 54.000 -0.013 0.000 0.890 178 D CB 0.605 41.261 40.800 -0.240 0.000 1.201 178 D HN 0.146 nan 8.370 nan 0.000 0.432 179 R N 2.040 122.513 120.500 -0.046 0.000 4.154 179 R HA 0.064 4.404 4.340 -0.000 0.000 0.186 179 R C -0.117 176.302 176.300 0.198 0.000 1.750 179 R CA -0.134 55.961 56.100 -0.008 0.000 1.431 179 R CB -0.876 29.358 30.300 -0.111 0.000 1.383 179 R HN 0.264 nan 8.270 nan 0.000 0.788 180 N N 0.623 119.472 118.700 0.248 0.000 2.414 180 N HA -0.010 4.730 4.740 -0.000 0.000 0.268 180 N C 0.996 176.661 175.510 0.260 0.000 1.286 180 N CA 0.561 53.837 53.050 0.376 0.000 0.896 180 N CB 0.667 39.309 38.487 0.258 0.000 1.093 180 N HN 0.652 nan 8.380 nan 0.000 0.480 181 G N 1.252 110.260 108.800 0.347 0.000 2.480 181 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.193 181 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.193 181 G C 1.117 176.066 174.900 0.081 0.000 1.004 181 G CA 0.175 45.416 45.100 0.236 0.000 0.696 181 G HN 0.517 nan 8.290 nan 0.000 0.478 182 T N 1.419 115.882 114.554 -0.152 0.000 2.649 182 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 182 T C 1.786 176.377 174.700 -0.181 0.000 1.036 182 T CA 2.476 64.452 62.100 -0.207 0.000 1.157 182 T CB -0.684 68.026 68.868 -0.263 0.000 0.861 182 T HN 0.748 nan 8.240 nan 0.000 0.445 183 H N 1.324 120.413 119.070 0.030 0.000 2.325 183 H HA -0.093 4.463 4.556 -0.000 0.000 0.293 183 H C 2.110 177.444 175.328 0.011 0.000 1.106 183 H CA 1.307 57.360 56.048 0.008 0.000 1.247 183 H CB -0.813 28.918 29.762 -0.051 0.000 1.359 183 H HN 0.151 nan 8.280 nan 0.000 0.488 184 L N 0.864 122.169 121.223 0.137 0.000 2.083 184 L HA -0.156 4.183 4.340 -0.000 0.000 0.209 184 L C 1.812 178.699 176.870 0.028 0.000 1.083 184 L CA 1.556 56.438 54.840 0.068 0.000 0.752 184 L CB -0.879 41.215 42.059 0.058 0.000 0.899 184 L HN 0.315 nan 8.230 nan 0.000 0.433 185 D N -0.321 120.086 120.400 0.013 0.000 2.078 185 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 185 D C 2.241 178.541 176.300 -0.000 0.000 0.990 185 D CA 1.599 55.593 54.000 -0.009 0.000 0.827 185 D CB -0.180 40.609 40.800 -0.019 0.000 0.975 185 D HN 0.252 nan 8.370 nan 0.000 0.451 186 A N 0.979 123.807 122.820 0.014 0.000 1.903 186 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 186 A C 2.368 179.977 177.584 0.041 0.000 1.191 186 A CA 2.668 54.725 52.037 0.033 0.000 0.638 186 A CB -1.305 17.739 19.000 0.073 0.000 0.823 186 A HN 0.328 nan 8.150 nan 0.000 0.451 187 G N -0.731 108.096 108.800 0.046 0.000 2.480 187 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.216 187 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.216 187 G C 1.841 176.747 174.900 0.010 0.000 1.200 187 G CA 1.891 47.012 45.100 0.034 0.000 0.782 187 G HN 0.944 nan 8.290 nan 0.000 0.554 188 A N 0.563 123.379 122.820 -0.008 0.000 1.892 188 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 188 A C 2.506 180.057 177.584 -0.056 0.000 1.188 188 A CA 1.684 53.696 52.037 -0.042 0.000 0.631 188 A CB -0.585 18.382 19.000 -0.054 0.000 0.822 188 A HN 0.375 nan 8.150 nan 0.000 0.447 189 L N -0.803 120.408 121.223 -0.020 0.000 1.989 189 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 189 L C 2.911 179.840 176.870 0.098 0.000 1.071 189 L CA 2.049 56.917 54.840 0.047 0.000 0.749 189 L CB -1.138 40.970 42.059 0.082 0.000 0.890 189 L HN 0.428 nan 8.230 nan 0.000 0.431 190 T N -1.196 113.401 114.554 0.071 0.000 2.624 190 T HA -0.242 4.107 4.350 -0.000 0.000 0.268 190 T C 1.820 176.553 174.700 0.055 0.000 1.041 190 T CA 2.126 64.272 62.100 0.078 0.000 1.159 190 T CB -0.595 68.307 68.868 0.057 0.000 0.863 190 T HN 0.388 nan 8.240 nan 0.000 0.434 191 T N 2.074 116.634 114.554 0.009 0.000 2.652 191 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 191 T C 2.335 176.995 174.700 -0.067 0.000 1.039 191 T CA 1.885 63.973 62.100 -0.021 0.000 1.153 191 T CB -0.973 67.872 68.868 -0.038 0.000 0.863 191 T HN 0.459 nan 8.240 nan 0.000 0.428 192 T N 1.790 116.257 114.554 -0.145 0.000 2.622 192 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 192 T C 1.637 176.126 174.700 -0.352 0.000 1.047 192 T CA 1.338 63.253 62.100 -0.308 0.000 1.159 192 T CB -0.628 67.937 68.868 -0.506 0.000 0.863 192 T HN 0.274 nan 8.240 nan 0.000 0.422 193 F N 1.151 121.042 119.950 -0.099 0.000 2.407 193 F HA 0.136 4.663 4.527 0.000 0.000 0.299 193 F C 2.446 178.277 175.800 0.052 0.000 1.097 193 F CA 0.246 58.191 58.000 -0.091 0.000 1.422 193 F CB -0.383 38.493 39.000 -0.206 0.000 1.067 193 F HN 0.216 nan 8.300 nan 0.000 0.539 194 E N 0.537 120.835 120.200 0.163 0.000 2.047 194 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 194 E C 1.916 178.556 176.600 0.066 0.000 0.987 194 E CA 1.344 57.828 56.400 0.140 0.000 0.799 194 E CB -0.046 29.707 29.700 0.088 0.000 0.752 194 E HN 0.447 nan 8.360 nan 0.000 0.449 195 E N 0.106 120.290 120.200 -0.026 0.000 2.267 195 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 195 E C 1.700 178.127 176.600 -0.288 0.000 0.998 195 E CA 0.574 56.900 56.400 -0.123 0.000 0.830 195 E CB 0.014 29.640 29.700 -0.123 0.000 0.751 195 E HN 0.335 nan 8.360 nan 0.000 0.491 196 L N 0.352 121.494 121.223 -0.135 0.000 2.611 196 L HA 0.058 4.398 4.340 -0.000 0.000 0.229 196 L C -0.275 176.635 176.870 0.066 0.000 1.137 196 L CA -0.081 54.718 54.840 -0.070 0.000 0.901 196 L CB -0.218 41.935 42.059 0.156 0.000 1.098 196 L HN 0.255 nan 8.230 nan 0.000 0.456 197 H N -2.490 116.709 119.070 0.215 0.000 2.933 197 H HA -0.126 4.430 4.556 -0.000 0.000 0.301 197 H C -0.573 174.763 175.328 0.013 0.000 1.280 197 H CA 0.334 56.436 56.048 0.090 0.000 1.155 197 H CB -2.352 27.411 29.762 0.002 0.000 1.379 197 H HN 0.112 nan 8.280 nan 0.000 0.419 198 F N 0.596 120.623 119.950 0.129 0.000 2.458 198 F HA 0.303 4.830 4.527 -0.000 0.000 0.330 198 F C 1.012 176.840 175.800 0.048 0.000 1.082 198 F CA -0.767 57.275 58.000 0.070 0.000 0.995 198 F CB 1.397 40.442 39.000 0.075 0.000 1.170 198 F HN 0.079 nan 8.300 nan 0.000 0.478 199 E N 3.896 124.172 120.200 0.127 0.000 1.963 199 E HA 0.248 4.598 4.350 -0.000 0.000 0.274 199 E C -0.591 176.122 176.600 0.189 0.000 1.061 199 E CA -0.625 55.847 56.400 0.119 0.000 0.847 199 E CB 0.189 29.907 29.700 0.030 0.000 1.083 199 E HN 0.286 nan 8.360 nan 0.000 0.402 200 I N 3.917 124.583 120.570 0.160 0.000 2.813 200 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 200 I C 0.462 176.646 176.117 0.112 0.000 1.196 200 I CA 0.392 61.761 61.300 0.114 0.000 1.421 200 I CB 0.208 38.264 38.000 0.093 0.000 1.365 200 I HN 0.522 nan 8.210 nan 0.000 0.591 201 K N 6.017 126.455 120.400 0.063 0.000 2.895 201 K HA 0.328 4.648 4.320 -0.000 0.000 0.191 201 K C -2.566 174.017 176.600 -0.029 0.000 1.117 201 K CA -1.357 54.965 56.287 0.058 0.000 0.988 201 K CB 1.762 34.351 32.500 0.150 0.000 1.181 201 K HN 0.350 nan 8.250 nan 0.000 0.598 202 P HA 0.130 nan 4.420 nan 0.000 0.272 202 P C -0.631 176.372 177.300 -0.496 0.000 1.240 202 P CA 0.180 63.148 63.100 -0.220 0.000 0.791 202 P CB 1.034 32.650 31.700 -0.141 0.000 0.978 203 H N -0.019 118.835 119.070 -0.359 0.000 3.087 203 H HA 0.295 4.850 4.556 -0.000 0.000 0.348 203 H C -0.324 174.737 175.328 -0.446 0.000 1.092 203 H CA -0.331 55.569 56.048 -0.246 0.000 1.285 203 H CB 1.428 31.128 29.762 -0.104 0.000 1.875 203 H HN 0.599 nan 8.280 nan 0.000 0.512 204 H N 1.697 120.824 119.070 0.095 0.000 2.569 204 H HA 0.086 4.642 4.556 -0.000 0.000 0.357 204 H C -0.105 175.240 175.328 0.029 0.000 1.153 204 H CA -0.441 55.638 56.048 0.051 0.000 1.193 204 H CB 1.720 31.502 29.762 0.034 0.000 1.602 204 H HN 0.697 nan 8.280 nan 0.000 0.523 205 D N 1.051 121.515 120.400 0.107 0.000 2.692 205 D HA -0.165 4.475 4.640 -0.000 0.000 0.233 205 D C -0.162 176.114 176.300 -0.040 0.000 1.172 205 D CA 0.579 54.565 54.000 -0.025 0.000 0.636 205 D CB -1.371 39.426 40.800 -0.005 0.000 1.028 205 D HN 0.348 nan 8.370 nan 0.000 0.419 206 C N 0.558 119.843 119.300 -0.025 0.000 2.605 206 C HA 0.425 4.885 4.460 -0.000 0.000 0.404 206 C C 1.651 176.612 174.990 -0.048 0.000 1.284 206 C CA -0.517 58.492 59.018 -0.016 0.000 2.199 206 C CB 0.882 28.616 27.740 -0.009 0.000 2.647 206 C HN 0.510 nan 8.230 nan 0.000 0.604 207 T N -0.521 114.017 114.554 -0.026 0.000 2.862 207 T HA 0.346 4.696 4.350 -0.000 0.000 0.276 207 T C 1.119 175.805 174.700 -0.023 0.000 0.974 207 T CA -0.622 61.468 62.100 -0.018 0.000 0.966 207 T CB 0.652 69.523 68.868 0.006 0.000 1.072 207 T HN 0.334 nan 8.240 nan 0.000 0.538 208 V N 0.844 120.750 119.914 -0.013 0.000 2.252 208 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 208 V C 2.885 178.950 176.094 -0.049 0.000 1.056 208 V CA 2.562 64.808 62.300 -0.090 0.000 1.022 208 V CB -1.162 30.651 31.823 -0.017 0.000 0.641 208 V HN 1.044 nan 8.190 nan 0.000 0.445 209 E N 0.388 120.632 120.200 0.073 0.000 2.048 209 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 209 E C 2.235 178.896 176.600 0.102 0.000 1.021 209 E CA 2.220 58.699 56.400 0.132 0.000 0.825 209 E CB -0.397 29.357 29.700 0.089 0.000 0.756 209 E HN 0.700 nan 8.360 nan 0.000 0.454 210 Q N -0.379 119.449 119.800 0.046 0.000 2.135 210 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 210 Q C 2.471 178.474 176.000 0.005 0.000 0.981 210 Q CA 1.574 57.395 55.803 0.030 0.000 0.856 210 Q CB -0.217 28.534 28.738 0.021 0.000 0.902 210 Q HN 0.410 nan 8.270 nan 0.000 0.425 211 I N -0.340 120.205 120.570 -0.043 0.000 2.113 211 I HA -0.301 3.869 4.170 -0.000 0.000 0.238 211 I C 1.947 178.065 176.117 0.003 0.000 1.070 211 I CA 1.242 62.492 61.300 -0.083 0.000 1.332 211 I CB -0.371 37.519 38.000 -0.183 0.000 1.044 211 I HN 0.163 nan 8.210 nan 0.000 0.402 212 Y N 1.329 121.649 120.300 0.034 0.000 2.114 212 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 212 Y C 2.589 178.504 175.900 0.025 0.000 1.165 212 Y CA 1.449 59.569 58.100 0.033 0.000 1.148 212 Y CB -0.879 37.592 38.460 0.019 0.000 0.972 212 Y HN 0.233 nan 8.280 nan 0.000 0.504 213 E N -0.115 120.194 120.200 0.182 0.000 2.049 213 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 213 E C 2.216 178.862 176.600 0.076 0.000 1.007 213 E CA 1.774 58.231 56.400 0.095 0.000 0.809 213 E CB -0.413 29.327 29.700 0.066 0.000 0.749 213 E HN 0.443 nan 8.360 nan 0.000 0.450 214 I N 0.872 121.474 120.570 0.054 0.000 2.226 214 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 214 I C 2.353 178.608 176.117 0.230 0.000 1.100 214 I CA 1.017 62.346 61.300 0.049 0.000 1.374 214 I CB -0.292 37.595 38.000 -0.189 0.000 1.057 214 I HN 0.139 nan 8.210 nan 0.000 0.413 215 L N 0.380 121.744 121.223 0.235 0.000 2.093 215 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 215 L C 2.594 179.596 176.870 0.221 0.000 1.085 215 L CA 0.946 56.015 54.840 0.382 0.000 0.755 215 L CB -0.541 41.764 42.059 0.410 0.000 0.904 215 L HN 0.150 nan 8.230 nan 0.000 0.435 216 K N 1.198 121.662 120.400 0.105 0.000 2.063 216 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 216 K C 1.834 178.416 176.600 -0.030 0.000 1.048 216 K CA 1.644 57.927 56.287 -0.007 0.000 0.928 216 K CB -0.394 32.102 32.500 -0.007 0.000 0.713 216 K HN 0.175 nan 8.250 nan 0.000 0.442 217 I N -0.534 120.030 120.570 -0.011 0.000 2.099 217 I HA -0.327 3.842 4.170 -0.000 0.000 0.239 217 I C 1.825 177.820 176.117 -0.203 0.000 1.066 217 I CA 1.673 62.887 61.300 -0.144 0.000 1.324 217 I CB -0.384 37.477 38.000 -0.233 0.000 1.037 217 I HN 0.165 nan 8.210 nan 0.000 0.401 218 Y N 0.469 120.791 120.300 0.038 0.000 2.352 218 Y HA -0.236 4.314 4.550 -0.000 0.000 0.292 218 Y C 2.695 178.677 175.900 0.137 0.000 1.136 218 Y CA 1.207 59.369 58.100 0.103 0.000 1.227 218 Y CB -0.437 38.163 38.460 0.234 0.000 0.991 218 Y HN 0.279 nan 8.280 nan 0.000 0.545 219 Q N 0.603 120.431 119.800 0.046 0.000 2.124 219 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 219 Q C 1.595 177.522 176.000 -0.123 0.000 0.977 219 Q CA 1.460 57.080 55.803 -0.305 0.000 0.850 219 Q CB -0.203 28.235 28.738 -0.500 0.000 0.901 219 Q HN 0.544 nan 8.270 nan 0.000 0.429 220 L N 0.293 121.461 121.223 -0.092 0.000 2.591 220 L HA 0.156 4.496 4.340 -0.000 0.000 0.228 220 L C 1.225 178.049 176.870 -0.077 0.000 1.133 220 L CA -0.329 54.461 54.840 -0.083 0.000 0.880 220 L CB 0.039 42.040 42.059 -0.097 0.000 1.033 220 L HN 0.245 nan 8.230 nan 0.000 0.450 221 M N -0.214 119.334 119.600 -0.087 0.000 2.157 221 M HA 0.053 4.533 4.480 -0.000 0.000 0.304 221 M C 0.146 176.376 176.300 -0.116 0.000 1.171 221 M CA 0.391 55.583 55.300 -0.180 0.000 1.157 221 M CB 0.587 32.965 32.600 -0.370 0.000 1.403 221 M HN -0.062 nan 8.290 nan 0.000 0.473 225 S N 0.858 116.626 115.700 0.114 0.000 2.407 225 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 225 S C 1.435 176.066 174.600 0.051 0.000 1.036 225 S CA 1.468 59.711 58.200 0.072 0.000 1.013 225 S CB -0.204 63.022 63.200 0.043 0.000 0.820 225 S HN 0.509 nan 8.310 nan 0.000 0.476 226 N N 0.151 118.873 118.700 0.036 0.000 2.279 226 N HA 0.186 4.926 4.740 -0.000 0.000 0.226 226 N C -0.752 174.753 175.510 -0.007 0.000 1.126 226 N CA -0.086 52.968 53.050 0.008 0.000 0.846 226 N CB 0.250 38.732 38.487 -0.009 0.000 1.050 226 N HN 0.231 nan 8.380 nan 0.000 0.502 227 M N 0.024 119.641 119.600 0.029 0.000 2.528 227 M HA 0.258 4.738 4.480 -0.000 0.000 0.321 227 M C 0.004 176.318 176.300 0.023 0.000 1.153 227 M CA -0.416 54.890 55.300 0.011 0.000 0.951 227 M CB 1.730 34.389 32.600 0.099 0.000 1.705 227 M HN -0.118 nan 8.290 nan 0.000 0.451 228 D N 0.362 120.748 120.400 -0.023 0.000 2.366 228 D HA 0.155 4.795 4.640 -0.000 0.000 0.205 228 D C 0.047 176.349 176.300 0.003 0.000 1.022 228 D CA 0.566 54.563 54.000 -0.003 0.000 0.868 228 D CB 0.945 41.740 40.800 -0.008 0.000 0.953 228 D HN 0.578 nan 8.370 nan 0.000 0.514 229 C N -0.274 119.040 119.300 0.023 0.000 3.311 229 C HA 0.675 5.135 4.460 -0.000 0.000 0.325 229 C C -2.059 173.058 174.990 0.212 0.000 1.352 229 C CA -0.961 58.112 59.018 0.093 0.000 1.308 229 C CB 0.942 28.804 27.740 0.203 0.000 1.619 229 C HN 0.061 nan 8.230 nan 0.000 0.469 230 F N 3.734 123.668 119.950 -0.027 0.000 2.569 230 F HA 0.871 5.398 4.527 -0.000 0.000 0.312 230 F C -1.165 174.466 175.800 -0.282 0.000 1.109 230 F CA -0.991 56.944 58.000 -0.108 0.000 0.919 230 F CB 1.213 40.044 39.000 -0.281 0.000 1.211 230 F HN 0.568 nan 8.300 nan 0.000 0.446 231 I N 5.628 125.473 120.570 -1.208 0.000 2.619 231 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 231 I C -1.449 173.751 176.117 -1.528 0.000 1.100 231 I CA -0.887 59.667 61.300 -1.244 0.000 1.043 231 I CB 2.050 39.442 38.000 -1.014 0.000 1.239 231 I HN 0.755 nan 8.210 nan 0.000 0.420 232 C N 6.469 124.937 119.300 -1.387 0.000 2.381 232 C HA 0.683 5.143 4.460 -0.000 0.000 0.328 232 C C -0.282 174.379 174.990 -0.548 0.000 1.190 232 C CA -0.381 58.016 59.018 -1.034 0.000 1.369 232 C CB -0.416 26.591 27.740 -1.222 0.000 2.029 232 C HN 0.901 nan 8.230 nan 0.000 0.448 233 C N 6.241 125.352 119.300 -0.316 0.000 2.355 233 C HA 0.687 5.147 4.460 -0.000 0.000 0.332 233 C C -0.155 174.802 174.990 -0.054 0.000 1.255 233 C CA -0.529 58.434 59.018 -0.091 0.000 1.792 233 C CB 0.083 27.792 27.740 -0.052 0.000 2.300 233 C HN 0.808 nan 8.230 nan 0.000 0.515 234 I N 3.557 124.138 120.570 0.017 0.000 2.439 234 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 234 I C -0.821 175.319 176.117 0.038 0.000 1.021 234 I CA -0.227 61.087 61.300 0.024 0.000 1.091 234 I CB 1.101 39.130 38.000 0.048 0.000 1.242 234 I HN 0.448 nan 8.210 nan 0.000 0.439 235 L N 5.923 127.162 121.223 0.028 0.000 2.294 235 L HA 0.697 5.037 4.340 -0.000 0.000 0.283 235 L C -0.024 176.881 176.870 0.059 0.000 1.015 235 L CA -0.134 54.723 54.840 0.027 0.000 0.831 235 L CB 1.406 43.468 42.059 0.005 0.000 1.217 235 L HN 0.654 nan 8.230 nan 0.000 0.420 236 S N 0.646 116.384 115.700 0.063 0.000 2.671 236 S HA 0.432 4.902 4.470 -0.000 0.000 0.270 236 S C -1.275 173.333 174.600 0.013 0.000 1.166 236 S CA -0.715 57.567 58.200 0.138 0.000 0.868 236 S CB 1.166 64.522 63.200 0.259 0.000 1.190 236 S HN 0.604 nan 8.310 nan 0.000 0.494 237 H N -0.106 118.980 119.070 0.025 0.000 2.508 237 H HA 0.716 5.272 4.556 -0.000 0.000 0.358 237 H C 0.628 176.055 175.328 0.165 0.000 1.212 237 H CA 0.767 56.770 56.048 -0.075 0.000 1.356 237 H CB 1.110 30.636 29.762 -0.394 0.000 1.525 237 H HN 0.949 nan 8.280 nan 0.000 0.578 238 G N 0.136 109.145 108.800 0.349 0.000 2.550 238 G HA2 0.333 4.293 3.960 -0.000 0.000 0.293 238 G HA3 0.333 4.293 3.960 -0.000 0.000 0.293 238 G C -1.396 173.559 174.900 0.091 0.000 1.402 238 G CA -0.354 44.834 45.100 0.147 0.000 0.784 238 G HN 0.535 nan 8.290 nan 0.000 0.482 239 D N -0.932 119.410 120.400 -0.096 0.000 2.798 239 D HA 0.333 4.973 4.640 -0.000 0.000 0.308 239 D C -0.477 175.781 176.300 -0.070 0.000 1.187 239 D CA -0.657 53.314 54.000 -0.048 0.000 1.033 239 D CB 1.466 42.239 40.800 -0.045 0.000 1.445 239 D HN 0.317 nan 8.370 nan 0.000 0.550 240 K N 0.459 120.830 120.400 -0.048 0.000 2.405 240 K HA 0.286 4.605 4.320 -0.000 0.000 0.273 240 K C 0.905 177.473 176.600 -0.053 0.000 1.116 240 K CA 1.154 57.416 56.287 -0.041 0.000 1.155 240 K CB -0.414 32.068 32.500 -0.030 0.000 0.858 240 K HN 0.635 nan 8.250 nan 0.000 0.477 241 G N 2.491 111.266 108.800 -0.042 0.000 2.196 241 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.268 241 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.268 241 G C 0.178 175.050 174.900 -0.047 0.000 0.975 241 G CA 1.039 46.117 45.100 -0.035 0.000 0.648 241 G HN 0.668 nan 8.290 nan 0.000 0.538 242 I N -2.784 117.729 120.570 -0.095 0.000 3.170 242 I HA 0.927 5.097 4.170 -0.000 0.000 0.312 242 I C -0.368 175.650 176.117 -0.165 0.000 1.085 242 I CA -2.457 58.759 61.300 -0.139 0.000 0.999 242 I CB 1.496 39.364 38.000 -0.220 0.000 1.233 242 I HN -0.075 nan 8.210 nan 0.000 0.467 243 I N 2.116 122.587 120.570 -0.164 0.000 2.509 243 I HA 0.465 4.635 4.170 -0.000 0.000 0.293 243 I C -1.296 174.753 176.117 -0.113 0.000 1.020 243 I CA -0.461 60.787 61.300 -0.087 0.000 1.088 243 I CB 1.736 39.724 38.000 -0.020 0.000 1.267 243 I HN 0.405 nan 8.210 nan 0.000 0.430 244 Y N 3.978 124.343 120.300 0.108 0.000 2.313 244 Y HA 0.595 5.144 4.550 -0.000 0.000 0.332 244 Y C 0.950 176.985 175.900 0.224 0.000 1.071 244 Y CA -0.374 57.824 58.100 0.163 0.000 1.169 244 Y CB 1.379 39.958 38.460 0.199 0.000 1.192 244 Y HN 0.632 nan 8.280 nan 0.000 0.487 245 G N 0.934 109.945 108.800 0.352 0.000 2.476 245 G HA2 0.135 4.094 3.960 -0.000 0.000 0.269 245 G HA3 0.135 4.094 3.960 -0.000 0.000 0.269 245 G C 0.957 175.969 174.900 0.186 0.000 1.195 245 G CA -0.347 44.865 45.100 0.186 0.000 0.843 245 G HN 0.703 nan 8.290 nan 0.000 0.545 246 T N -0.128 114.375 114.554 -0.085 0.000 2.918 246 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 246 T C 1.650 176.254 174.700 -0.161 0.000 1.104 246 T CA 2.015 63.839 62.100 -0.460 0.000 1.114 246 T CB -0.261 68.328 68.868 -0.464 0.000 0.855 246 T HN 0.715 nan 8.240 nan 0.000 0.518 247 D N -0.784 119.613 120.400 -0.004 0.000 2.363 247 D HA 0.313 4.953 4.640 -0.000 0.000 0.214 247 D C 1.060 177.416 176.300 0.093 0.000 1.093 247 D CA 0.560 54.581 54.000 0.036 0.000 0.837 247 D CB -0.221 40.598 40.800 0.032 0.000 0.948 247 D HN 0.526 nan 8.370 nan 0.000 0.507 255 E N 0.600 120.871 120.200 0.119 0.000 2.216 255 E HA 0.739 5.089 4.350 -0.000 0.000 0.279 255 E C -0.900 175.697 176.600 -0.004 0.000 0.997 255 E CA -0.574 55.817 56.400 -0.015 0.000 0.817 255 E CB 1.623 31.282 29.700 -0.068 0.000 1.096 255 E HN 0.497 nan 8.360 nan 0.000 0.393 256 A N 4.653 127.432 122.820 -0.069 0.000 2.340 256 A HA 0.475 4.795 4.320 -0.000 0.000 0.297 256 A C -2.579 174.993 177.584 -0.020 0.000 1.195 256 A CA -1.747 50.260 52.037 -0.050 0.000 0.769 256 A CB 0.814 19.677 19.000 -0.229 0.000 1.163 256 A HN 0.341 nan 8.150 nan 0.000 0.472 257 P HA 0.136 nan 4.420 nan 0.000 0.267 257 P C 0.944 178.283 177.300 0.066 0.000 1.205 257 P CA -0.039 63.096 63.100 0.059 0.000 0.765 257 P CB 0.516 32.282 31.700 0.111 0.000 0.828 258 I N 2.079 122.671 120.570 0.036 0.000 2.423 258 I HA -0.290 3.880 4.170 -0.000 0.000 0.254 258 I C 1.881 178.013 176.117 0.026 0.000 1.151 258 I CA 1.549 62.857 61.300 0.014 0.000 1.421 258 I CB -0.450 37.548 38.000 -0.003 0.000 1.079 258 I HN 0.434 nan 8.210 nan 0.000 0.431 259 Y N 2.173 122.444 120.300 -0.049 0.000 2.181 259 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 259 Y C 2.534 178.423 175.900 -0.019 0.000 1.146 259 Y CA 1.524 59.592 58.100 -0.052 0.000 1.164 259 Y CB -0.182 38.257 38.460 -0.035 0.000 0.982 259 Y HN 0.138 nan 8.280 nan 0.000 0.515 260 E N 0.224 120.437 120.200 0.022 0.000 2.118 260 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 260 E C 2.300 178.928 176.600 0.046 0.000 0.992 260 E CA 1.487 57.897 56.400 0.016 0.000 0.804 260 E CB -0.422 29.406 29.700 0.213 0.000 0.741 260 E HN 0.530 nan 8.360 nan 0.000 0.458 261 L N 0.616 121.879 121.223 0.065 0.000 2.007 261 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 261 L C 2.907 179.809 176.870 0.053 0.000 1.073 261 L CA 1.871 56.786 54.840 0.125 0.000 0.744 261 L CB -1.333 40.785 42.059 0.099 0.000 0.898 261 L HN 0.206 nan 8.230 nan 0.000 0.435 262 T N -2.788 111.579 114.554 -0.311 0.000 2.915 262 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 262 T C 1.929 176.516 174.700 -0.189 0.000 1.071 262 T CA 1.187 62.939 62.100 -0.579 0.000 1.132 262 T CB -0.516 67.863 68.868 -0.815 0.000 0.878 262 T HN 0.415 nan 8.240 nan 0.000 0.479 263 S N 0.769 116.282 115.700 -0.311 0.000 2.555 263 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 263 S C 1.972 176.465 174.600 -0.179 0.000 0.978 263 S CA 0.081 58.077 58.200 -0.340 0.000 0.934 263 S CB -0.488 62.301 63.200 -0.684 0.000 0.766 263 S HN 0.393 nan 8.310 nan 0.000 0.533 264 Q N 0.203 119.945 119.800 -0.096 0.000 2.291 264 Q HA 0.115 4.455 4.340 -0.000 0.000 0.205 264 Q C 0.068 175.706 176.000 -0.604 0.000 0.970 264 Q CA 0.883 56.492 55.803 -0.323 0.000 0.876 264 Q CB -0.280 28.247 28.738 -0.352 0.000 0.935 264 Q HN 0.791 nan 8.270 nan 0.000 0.455 265 F N 0.322 120.268 119.950 -0.006 0.000 2.855 265 F HA 0.141 4.668 4.527 0.000 0.000 0.317 265 F C 1.158 176.940 175.800 -0.029 0.000 1.169 265 F CA -0.638 57.351 58.000 -0.019 0.000 1.299 265 F CB -0.240 38.790 39.000 0.050 0.000 0.962 265 F HN -0.191 nan 8.300 nan 0.000 0.506 266 T N -2.371 112.206 114.554 0.039 0.000 2.652 266 T HA 0.226 4.576 4.350 -0.000 0.000 0.345 266 T C 1.781 176.490 174.700 0.016 0.000 1.051 266 T CA 0.169 62.282 62.100 0.022 0.000 1.021 266 T CB 0.514 69.370 68.868 -0.020 0.000 1.141 266 T HN 0.261 nan 8.240 nan 0.000 0.518 267 G N -0.373 108.436 108.800 0.014 0.000 2.402 267 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 267 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 267 G C 1.553 176.450 174.900 -0.004 0.000 1.162 267 G CA 0.671 45.779 45.100 0.013 0.000 0.777 267 G HN 0.660 nan 8.290 nan 0.000 0.539 268 L N 0.066 121.280 121.223 -0.015 0.000 1.988 268 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 268 L C 2.901 179.743 176.870 -0.046 0.000 1.071 268 L CA 1.098 55.922 54.840 -0.025 0.000 0.744 268 L CB -0.538 41.505 42.059 -0.027 0.000 0.893 268 L HN 0.033 nan 8.230 nan 0.000 0.433 269 K N -0.327 120.030 120.400 -0.070 0.000 2.173 269 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 269 K C 0.782 177.308 176.600 -0.124 0.000 1.046 269 K CA 1.149 57.366 56.287 -0.118 0.000 0.929 269 K CB -0.402 31.997 32.500 -0.168 0.000 0.720 269 K HN 0.418 nan 8.250 nan 0.000 0.453 270 C N 0.629 119.881 119.300 -0.080 0.000 3.319 270 C HA 0.313 4.773 4.460 -0.000 0.000 0.258 270 C C -2.164 172.823 174.990 -0.003 0.000 1.068 270 C CA -1.468 57.519 59.018 -0.051 0.000 1.193 270 C CB 0.463 28.153 27.740 -0.084 0.000 1.770 270 C HN 0.098 nan 8.230 nan 0.000 0.604 271 P HA -0.132 nan 4.420 nan 0.000 0.218 271 P C 1.628 178.951 177.300 0.038 0.000 1.146 271 P CA 1.777 64.887 63.100 0.017 0.000 0.820 271 P CB 0.177 31.884 31.700 0.011 0.000 0.778 272 S N -1.054 114.684 115.700 0.063 0.000 2.442 272 S HA -0.074 4.396 4.470 -0.000 0.000 0.236 272 S C 1.623 176.280 174.600 0.095 0.000 1.007 272 S CA 0.952 59.214 58.200 0.104 0.000 0.965 272 S CB -0.840 62.472 63.200 0.186 0.000 0.773 272 S HN 0.203 nan 8.310 nan 0.000 0.504 273 L N 0.724 121.970 121.223 0.037 0.000 2.616 273 L HA 0.348 4.688 4.340 -0.000 0.000 0.229 273 L C 1.044 177.921 176.870 0.011 0.000 1.110 273 L CA -0.323 54.511 54.840 -0.009 0.000 0.884 273 L CB -0.317 41.676 42.059 -0.109 0.000 1.115 273 L HN 0.202 nan 8.230 nan 0.000 0.481 274 A N 0.711 123.546 122.820 0.026 0.000 2.583 274 A HA 0.271 4.591 4.320 -0.000 0.000 0.249 274 A C 1.475 179.085 177.584 0.044 0.000 1.035 274 A CA 0.977 53.034 52.037 0.034 0.000 0.777 274 A CB -0.641 18.379 19.000 0.034 0.000 0.942 274 A HN 0.660 nan 8.150 nan 0.000 0.516 275 G N 2.004 110.836 108.800 0.055 0.000 2.143 275 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 275 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 275 G C 0.051 174.991 174.900 0.065 0.000 0.981 275 G CA 0.780 45.935 45.100 0.092 0.000 0.665 275 G HN 0.911 nan 8.290 nan 0.000 0.528 276 K N 1.022 121.403 120.400 -0.032 0.000 2.324 276 K HA 0.496 4.816 4.320 -0.000 0.000 0.253 276 K C -2.532 173.895 176.600 -0.287 0.000 0.932 276 K CA -2.201 53.994 56.287 -0.153 0.000 0.799 276 K CB 2.755 35.222 32.500 -0.056 0.000 1.154 276 K HN -0.014 nan 8.250 nan 0.000 0.425 277 P HA -0.050 nan 4.420 nan 0.000 0.261 277 P C -1.241 175.955 177.300 -0.173 0.000 1.183 277 P CA 0.206 63.016 63.100 -0.483 0.000 0.761 277 P CB 0.379 31.729 31.700 -0.584 0.000 0.785 278 K N 2.728 123.078 120.400 -0.082 0.000 2.464 278 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 278 K C -0.605 175.976 176.600 -0.033 0.000 1.000 278 K CA -0.841 55.453 56.287 0.012 0.000 0.951 278 K CB 1.499 34.097 32.500 0.164 0.000 1.183 278 K HN 0.206 nan 8.250 nan 0.000 0.445 279 V N 4.092 123.838 119.914 -0.280 0.000 2.439 279 V HA 0.430 4.549 4.120 -0.000 0.000 0.282 279 V C -0.637 175.075 176.094 -0.635 0.000 1.039 279 V CA -0.631 61.421 62.300 -0.413 0.000 0.913 279 V CB 0.353 31.839 31.823 -0.562 0.000 0.983 279 V HN 0.486 nan 8.190 nan 0.000 0.460 280 F N 4.428 124.027 119.950 -0.585 0.000 2.477 280 F HA 0.642 5.169 4.527 -0.000 0.000 0.335 280 F C -0.473 175.014 175.800 -0.523 0.000 1.130 280 F CA -0.817 56.894 58.000 -0.481 0.000 0.948 280 F CB 1.594 40.437 39.000 -0.262 0.000 1.154 280 F HN 0.278 nan 8.300 nan 0.000 0.439 281 F N 4.508 124.447 119.950 -0.020 0.000 2.388 281 F HA 0.549 5.076 4.527 -0.000 0.000 0.358 281 F C -0.031 175.774 175.800 0.009 0.000 1.122 281 F CA -0.948 57.045 58.000 -0.010 0.000 1.056 281 F CB 1.129 40.099 39.000 -0.050 0.000 1.155 281 F HN 0.198 nan 8.300 nan 0.000 0.461 282 I N 3.472 124.162 120.570 0.199 0.000 2.382 282 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 282 I C -0.757 175.420 176.117 0.101 0.000 1.002 282 I CA -0.910 60.465 61.300 0.125 0.000 1.135 282 I CB 1.805 39.858 38.000 0.089 0.000 1.288 282 I HN 0.415 nan 8.210 nan 0.000 0.448 283 Q N 6.871 126.716 119.800 0.076 0.000 2.425 283 Q HA 0.799 5.139 4.340 -0.000 0.000 0.254 283 Q C -1.326 174.697 176.000 0.038 0.000 1.032 283 Q CA -0.333 55.499 55.803 0.049 0.000 0.798 283 Q CB 1.430 30.185 28.738 0.029 0.000 1.210 283 Q HN 0.783 nan 8.270 nan 0.000 0.491 284 A N 1.982 124.825 122.820 0.039 0.000 2.483 284 A HA 0.625 4.945 4.320 -0.000 0.000 0.294 284 A C -1.041 176.568 177.584 0.043 0.000 1.077 284 A CA -0.689 51.376 52.037 0.047 0.000 0.633 284 A CB 0.445 19.484 19.000 0.065 0.000 1.318 284 A HN 0.676 nan 8.150 nan 0.000 0.455 285 C N -0.021 119.315 119.300 0.060 0.000 2.443 285 C HA 0.623 5.083 4.460 -0.000 0.000 0.369 285 C C 0.812 175.812 174.990 0.016 0.000 1.241 285 C CA -0.092 58.941 59.018 0.025 0.000 2.413 285 C CB 0.978 28.727 27.740 0.015 0.000 2.451 285 C HN 0.743 nan 8.230 nan 0.000 0.595 286 Q N 0.563 120.358 119.800 -0.008 0.000 2.112 286 Q HA 0.345 4.685 4.340 -0.000 0.000 0.222 286 Q C 0.258 176.244 176.000 -0.023 0.000 0.798 286 Q CA 0.203 55.997 55.803 -0.015 0.000 1.060 286 Q CB 1.066 29.797 28.738 -0.012 0.000 1.184 286 Q HN 1.112 nan 8.270 nan 0.000 0.475 287 G N 0.754 109.537 108.800 -0.028 0.000 2.337 287 G HA2 0.027 3.987 3.960 -0.000 0.000 0.298 287 G HA3 0.027 3.987 3.960 -0.000 0.000 0.298 287 G C -1.012 173.841 174.900 -0.078 0.000 1.335 287 G CA -0.276 44.801 45.100 -0.038 0.000 0.875 287 G HN 0.062 nan 8.290 nan 0.000 0.579 288 D N -0.569 119.779 120.400 -0.086 0.000 2.363 288 D HA 0.084 4.724 4.640 -0.000 0.000 0.214 288 D C 0.045 176.226 176.300 -0.200 0.000 1.093 288 D CA -0.275 53.638 54.000 -0.146 0.000 0.837 288 D CB 0.125 40.872 40.800 -0.088 0.000 0.948 288 D HN 0.157 nan 8.370 nan 0.000 0.507 289 N N 0.511 119.126 118.700 -0.141 0.000 2.515 289 N HA 0.192 4.931 4.740 -0.000 0.000 0.279 289 N C -0.963 174.455 175.510 -0.154 0.000 1.164 289 N CA -0.209 52.793 53.050 -0.079 0.000 0.982 289 N CB 0.440 38.923 38.487 -0.006 0.000 1.170 289 N HN 0.083 nan 8.380 nan 0.000 0.474 290 Y N 0.141 120.443 120.300 0.003 0.000 2.328 290 Y HA 0.181 4.731 4.550 -0.000 0.000 0.337 290 Y C 0.584 176.487 175.900 0.004 0.000 1.008 290 Y CA -0.746 57.356 58.100 0.004 0.000 1.129 290 Y CB 1.168 39.630 38.460 0.002 0.000 1.185 290 Y HN 0.362 nan 8.280 nan 0.000 0.476 291 Q N 4.022 123.906 119.800 0.140 0.000 2.286 291 Q HA 0.144 4.484 4.340 -0.000 0.000 0.267 291 Q C -0.907 175.150 176.000 0.095 0.000 1.028 291 Q CA -0.008 55.848 55.803 0.088 0.000 0.901 291 Q CB 0.379 29.151 28.738 0.057 0.000 1.183 291 Q HN 0.498 nan 8.270 nan 0.000 0.392 292 K N 2.190 122.632 120.400 0.069 0.000 2.202 292 K HA 0.528 4.848 4.320 -0.000 0.000 0.264 292 K C 0.141 176.761 176.600 0.033 0.000 1.010 292 K CA -0.164 56.151 56.287 0.048 0.000 0.940 292 K CB 0.864 33.384 32.500 0.035 0.000 0.983 292 K HN 0.765 nan 8.250 nan 0.000 0.475 293 G N 1.325 110.139 108.800 0.023 0.000 2.410 293 G HA2 0.613 4.573 3.960 -0.000 0.000 0.330 293 G HA3 0.613 4.573 3.960 -0.000 0.000 0.330 293 G C -0.542 174.365 174.900 0.012 0.000 1.142 293 G CA -0.813 44.297 45.100 0.017 0.000 0.902 293 G HN 0.681 nan 8.290 nan 0.000 0.491 294 I N -0.267 120.309 120.570 0.011 0.000 2.647 294 I HA 0.647 4.817 4.170 -0.000 0.000 0.295 294 I C -2.242 173.879 176.117 0.006 0.000 1.078 294 I CA -2.338 58.967 61.300 0.008 0.000 1.048 294 I CB 2.518 40.523 38.000 0.009 0.000 1.239 294 I HN 0.340 nan 8.210 nan 0.000 0.421 295 P HA 0.501 nan 4.420 nan 0.000 0.279 295 P C -0.620 176.682 177.300 0.004 0.000 1.239 295 P CA -0.135 62.967 63.100 0.003 0.000 0.789 295 P CB 1.965 33.666 31.700 0.002 0.000 0.933 296 V N -1.122 118.794 119.914 0.003 0.000 3.130 296 V HA 0.467 4.587 4.120 -0.000 0.000 0.308 296 V C 0.173 176.269 176.094 0.003 0.000 1.413 296 V CA -1.004 61.298 62.300 0.003 0.000 1.053 296 V CB 1.239 33.064 31.823 0.004 0.000 1.075 296 V HN 0.538 nan 8.190 nan 0.000 0.465 297 E N 0.019 120.220 120.200 0.003 0.000 4.127 297 E HA 0.369 4.719 4.350 -0.000 0.000 0.334 297 E C -0.483 176.118 176.600 0.002 0.000 1.483 297 E CA -0.228 56.173 56.400 0.002 0.000 1.817 297 E CB 0.178 29.879 29.700 0.002 0.000 1.406 297 E HN 0.781 nan 8.360 nan 0.000 0.813 298 T N 1.607 116.162 114.554 0.002 0.000 2.811 298 T HA 0.155 4.505 4.350 -0.000 0.000 0.309 298 T C -0.862 173.840 174.700 0.002 0.000 1.005 298 T CA -0.278 61.823 62.100 0.002 0.000 0.955 298 T CB -0.014 68.855 68.868 0.001 0.000 0.970 298 T HN 0.272 nan 8.240 nan 0.000 0.496 299 D N 0.000 120.401 120.400 0.002 0.000 6.856 299 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 299 D CA 0.000 54.002 54.000 0.003 0.000 0.868 299 D CB 0.000 40.802 40.800 0.004 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683