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 1qdu_1_G 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 -0.003 0.000 0.961 150 D N 1.337 121.728 120.400 -0.015 0.000 2.339 150 D HA 0.205 4.845 4.640 0.000 0.000 0.245 150 D C 0.175 176.452 176.300 -0.038 0.000 1.115 150 D CA -0.321 53.663 54.000 -0.026 0.000 0.917 150 D CB 0.980 41.763 40.800 -0.028 0.000 1.192 150 D HN -0.039 nan 8.370 nan 0.000 0.428 151 K N 0.403 120.770 120.400 -0.055 0.000 2.518 151 K HA 0.163 4.483 4.320 0.000 0.000 0.276 151 K C -0.201 176.335 176.600 -0.107 0.000 0.974 151 K CA -0.036 56.206 56.287 -0.076 0.000 0.986 151 K CB 0.534 32.976 32.500 -0.097 0.000 0.901 151 K HN 0.205 nan 8.250 nan 0.000 0.497 152 V N 2.806 122.665 119.914 -0.092 0.000 2.789 152 V HA 0.223 4.343 4.120 0.000 0.000 0.311 152 V C -0.702 175.365 176.094 -0.046 0.000 1.073 152 V CA -1.019 61.234 62.300 -0.078 0.000 0.921 152 V CB 1.503 33.326 31.823 -0.001 0.000 1.009 152 V HN 0.582 nan 8.190 nan 0.000 0.426 153 Y N 2.172 122.497 120.300 0.041 0.000 2.465 153 Y HA 0.158 4.708 4.550 0.000 0.000 0.331 153 Y C 0.922 176.851 175.900 0.048 0.000 1.102 153 Y CA 0.206 58.334 58.100 0.046 0.000 1.358 153 Y CB 0.710 39.204 38.460 0.057 0.000 1.213 153 Y HN 0.629 nan 8.280 nan 0.000 0.525 154 Q N 4.274 124.214 119.800 0.234 0.000 2.311 154 Q HA 0.130 4.470 4.340 0.000 0.000 0.272 154 Q C -0.945 175.124 176.000 0.114 0.000 1.012 154 Q CA 0.131 56.015 55.803 0.134 0.000 0.891 154 Q CB 0.407 29.205 28.738 0.100 0.000 1.201 154 Q HN 0.593 nan 8.270 nan 0.000 0.391 155 M N 5.428 125.083 119.600 0.092 0.000 1.962 155 M HA 0.170 4.650 4.480 0.000 0.000 0.227 155 M C -0.714 175.616 176.300 0.049 0.000 0.890 155 M CA -0.091 55.254 55.300 0.076 0.000 0.843 155 M CB 1.004 33.679 32.600 0.124 0.000 1.894 155 M HN 0.724 nan 8.290 nan 0.000 0.359 156 K N -0.816 119.593 120.400 0.015 0.000 2.504 156 K HA 0.208 4.528 4.320 0.000 0.000 0.203 156 K C 1.024 177.601 176.600 -0.039 0.000 1.350 156 K CA 0.142 56.427 56.287 -0.002 0.000 0.953 156 K CB 0.173 32.674 32.500 0.001 0.000 1.243 156 K HN 0.370 nan 8.250 nan 0.000 0.534 161 P HA 0.319 nan 4.420 nan 0.000 0.270 161 P C 0.105 177.219 177.300 -0.310 0.000 1.551 161 P CA -0.217 62.785 63.100 -0.164 0.000 1.049 161 P CB 1.010 32.624 31.700 -0.144 0.000 1.397 162 R N 2.120 122.384 120.500 -0.393 0.000 2.265 162 R HA -0.155 4.185 4.340 0.000 0.000 0.256 162 R C 1.201 177.120 176.300 -0.636 0.000 1.120 162 R CA 2.188 57.935 56.100 -0.587 0.000 0.956 162 R CB -1.209 28.489 30.300 -1.004 0.000 0.925 162 R HN 0.639 nan 8.270 nan 0.000 0.448 163 G N -2.835 105.460 108.800 -0.842 0.000 2.349 163 G HA2 0.365 4.325 3.960 0.000 0.000 0.294 163 G HA3 0.365 4.325 3.960 0.000 0.000 0.294 163 G C -1.593 173.175 174.900 -0.219 0.000 1.380 163 G CA -0.941 43.899 45.100 -0.433 0.000 0.811 163 G HN 0.103 nan 8.290 nan 0.000 0.519 164 Y N -1.099 119.381 120.300 0.299 0.000 2.336 164 Y HA 0.456 5.006 4.550 0.000 0.000 0.331 164 Y C 0.941 176.927 175.900 0.142 0.000 1.211 164 Y CA -0.078 58.192 58.100 0.283 0.000 1.346 164 Y CB 1.633 40.330 38.460 0.396 0.000 1.271 164 Y HN 0.500 nan 8.280 nan 0.000 0.538 165 C N 5.946 125.350 119.300 0.173 0.000 2.787 165 C HA 0.458 4.918 4.460 0.000 0.000 0.265 165 C C -0.560 174.256 174.990 -0.290 0.000 1.190 165 C CA -1.099 57.793 59.018 -0.210 0.000 1.616 165 C CB -2.170 25.442 27.740 -0.214 0.000 1.732 165 C HN 0.704 nan 8.230 nan 0.000 0.433 166 L N 4.170 125.119 121.223 -0.457 0.000 2.514 166 L HA 0.241 4.581 4.340 0.000 0.000 0.280 166 L C 0.399 177.077 176.870 -0.320 0.000 1.223 166 L CA 1.199 55.800 54.840 -0.399 0.000 0.864 166 L CB 0.430 42.170 42.059 -0.532 0.000 1.118 166 L HN 0.507 nan 8.230 nan 0.000 0.494 167 I N 5.304 125.772 120.570 -0.170 0.000 2.714 167 I HA 0.239 4.409 4.170 0.000 0.000 0.276 167 I C -0.444 175.605 176.117 -0.114 0.000 1.196 167 I CA -0.250 60.961 61.300 -0.148 0.000 1.068 167 I CB 0.616 38.548 38.000 -0.114 0.000 1.291 167 I HN 0.420 nan 8.210 nan 0.000 0.530 168 I N 4.698 125.198 120.570 -0.117 0.000 2.421 168 I HA 0.062 4.232 4.170 0.000 0.000 0.291 168 I C 0.306 176.360 176.117 -0.105 0.000 1.089 168 I CA 0.312 61.559 61.300 -0.089 0.000 1.354 168 I CB 0.319 38.268 38.000 -0.084 0.000 1.413 168 I HN 0.507 nan 8.210 nan 0.000 0.513 169 N N 7.133 125.737 118.700 -0.160 0.000 2.483 169 N HA 0.238 4.978 4.740 0.000 0.000 0.267 169 N C -1.204 174.234 175.510 -0.119 0.000 0.998 169 N CA -0.527 52.426 53.050 -0.161 0.000 0.918 169 N CB 1.015 39.351 38.487 -0.251 0.000 1.215 169 N HN 0.407 nan 8.380 nan 0.000 0.500 170 N N 1.813 120.464 118.700 -0.081 0.000 2.419 170 N HA 0.188 4.928 4.740 0.000 0.000 0.277 170 N C 0.226 175.682 175.510 -0.089 0.000 1.006 170 N CA -0.257 52.706 53.050 -0.144 0.000 0.923 170 N CB 1.641 39.996 38.487 -0.220 0.000 1.140 170 N HN 0.765 nan 8.380 nan 0.000 0.488 171 H N 1.246 120.183 119.070 -0.222 0.000 2.067 171 H HA 0.208 4.764 4.556 0.000 0.000 0.220 171 H C -0.137 175.162 175.328 -0.047 0.000 0.883 171 H CA -0.181 55.815 56.048 -0.086 0.000 1.042 171 H CB 0.327 30.038 29.762 -0.085 0.000 1.305 171 H HN 0.421 nan 8.280 nan 0.000 0.430 172 N N 0.763 119.592 118.700 0.215 0.000 2.405 172 N HA -0.005 4.735 4.740 0.000 0.000 0.260 172 N C -1.233 174.194 175.510 -0.138 0.000 1.152 172 N CA 0.087 53.232 53.050 0.160 0.000 0.948 172 N CB -0.026 38.512 38.487 0.085 0.000 1.111 172 N HN 0.328 nan 8.380 nan 0.000 0.485 173 F N 1.817 121.801 119.950 0.057 0.000 2.750 173 F HA 0.381 4.908 4.527 0.000 0.000 0.297 173 F C 1.135 176.955 175.800 0.033 0.000 1.138 173 F CA -0.584 57.430 58.000 0.024 0.000 1.346 173 F CB 0.074 39.074 39.000 0.000 0.000 0.965 173 F HN 0.553 nan 8.300 nan 0.000 0.514 174 A N 0.757 123.659 122.820 0.137 0.000 2.594 174 A HA 0.108 4.428 4.320 0.000 0.000 0.291 174 A C 1.507 179.141 177.584 0.083 0.000 1.374 174 A CA 0.571 52.669 52.037 0.102 0.000 1.025 174 A CB -0.653 18.389 19.000 0.070 0.000 1.072 174 A HN 0.449 nan 8.150 nan 0.000 0.555 175 S N 1.957 117.633 115.700 -0.039 0.000 2.723 175 S HA 0.017 4.487 4.470 0.000 0.000 0.231 175 S C 0.484 175.044 174.600 -0.065 0.000 0.967 175 S CA 0.215 58.392 58.200 -0.038 0.000 0.958 175 S CB -1.294 61.885 63.200 -0.036 0.000 0.778 175 S HN 0.745 nan 8.310 nan 0.000 0.537 176 I N 1.056 121.565 120.570 -0.101 0.000 2.664 176 I HA 0.228 4.398 4.170 0.000 0.000 0.284 176 I C 0.677 176.781 176.117 -0.022 0.000 1.154 176 I CA -0.510 60.693 61.300 -0.162 0.000 1.402 176 I CB -0.186 37.661 38.000 -0.255 0.000 1.395 176 I HN 0.025 nan 8.210 nan 0.000 0.545 177 R N 4.005 124.509 120.500 0.006 0.000 2.615 177 R HA 0.271 4.611 4.340 0.000 0.000 0.270 177 R C -0.338 176.040 176.300 0.130 0.000 1.081 177 R CA -0.849 55.290 56.100 0.065 0.000 1.154 177 R CB 0.411 30.732 30.300 0.035 0.000 1.063 177 R HN 0.572 nan 8.270 nan 0.000 0.519 178 D N 1.580 122.049 120.400 0.115 0.000 2.368 178 D HA 0.011 4.651 4.640 0.000 0.000 0.240 178 D C 0.266 176.488 176.300 -0.129 0.000 1.169 178 D CA 0.224 54.282 54.000 0.096 0.000 0.906 178 D CB 0.641 41.496 40.800 0.093 0.000 1.187 178 D HN 0.217 nan 8.370 nan 0.000 0.435 179 R N 1.995 122.318 120.500 -0.295 0.000 3.701 179 R HA 0.135 4.475 4.340 0.000 0.000 0.210 179 R C -0.380 175.678 176.300 -0.404 0.000 1.598 179 R CA -0.526 55.408 56.100 -0.276 0.000 1.427 179 R CB -0.626 29.569 30.300 -0.175 0.000 1.339 179 R HN 0.164 nan 8.270 nan 0.000 0.720 180 N N 1.335 119.875 118.700 -0.267 0.000 2.434 180 N HA 0.016 4.756 4.740 0.000 0.000 0.268 180 N C 1.251 176.796 175.510 0.058 0.000 1.256 180 N CA 0.899 53.934 53.050 -0.026 0.000 0.914 180 N CB 1.250 39.779 38.487 0.071 0.000 1.088 180 N HN 0.784 nan 8.380 nan 0.000 0.478 181 G N 1.211 110.105 108.800 0.156 0.000 2.367 181 G HA2 -0.276 3.684 3.960 0.000 0.000 0.181 181 G HA3 -0.276 3.684 3.960 0.000 0.000 0.181 181 G C 1.101 176.050 174.900 0.083 0.000 1.000 181 G CA 0.296 45.468 45.100 0.120 0.000 0.693 181 G HN 0.499 nan 8.290 nan 0.000 0.480 182 T N 0.588 115.149 114.554 0.011 0.000 2.684 182 T HA -0.143 4.207 4.350 0.000 0.000 0.267 182 T C 1.865 176.540 174.700 -0.042 0.000 1.036 182 T CA 1.740 63.803 62.100 -0.062 0.000 1.148 182 T CB -0.665 68.113 68.868 -0.150 0.000 0.863 182 T HN 0.539 nan 8.240 nan 0.000 0.436 183 H N 1.620 120.774 119.070 0.139 0.000 2.325 183 H HA -0.097 4.459 4.556 0.000 0.000 0.293 183 H C 2.311 177.682 175.328 0.071 0.000 1.106 183 H CA 1.650 57.765 56.048 0.112 0.000 1.247 183 H CB -0.656 29.169 29.762 0.105 0.000 1.359 183 H HN 0.283 nan 8.280 nan 0.000 0.488 184 L N 0.833 122.159 121.223 0.172 0.000 2.083 184 L HA -0.145 4.195 4.340 0.000 0.000 0.209 184 L C 2.238 179.142 176.870 0.056 0.000 1.083 184 L CA 1.411 56.308 54.840 0.097 0.000 0.752 184 L CB -0.545 41.560 42.059 0.076 0.000 0.899 184 L HN 0.102 nan 8.230 nan 0.000 0.433 185 D N -0.127 120.297 120.400 0.039 0.000 2.077 185 D HA -0.182 4.458 4.640 0.000 0.000 0.193 185 D C 2.287 178.597 176.300 0.017 0.000 0.989 185 D CA 1.649 55.656 54.000 0.012 0.000 0.831 185 D CB -0.378 40.420 40.800 -0.003 0.000 0.979 185 D HN 0.255 nan 8.370 nan 0.000 0.449 186 A N 0.802 123.634 122.820 0.019 0.000 1.896 186 A HA -0.194 4.126 4.320 0.000 0.000 0.220 186 A C 2.391 180.003 177.584 0.047 0.000 1.206 186 A CA 2.861 54.911 52.037 0.021 0.000 0.647 186 A CB -1.387 17.628 19.000 0.026 0.000 0.828 186 A HN 0.341 nan 8.150 nan 0.000 0.455 187 G N -0.843 107.996 108.800 0.066 0.000 2.459 187 G HA2 -0.059 3.901 3.960 0.000 0.000 0.217 187 G HA3 -0.059 3.901 3.960 0.000 0.000 0.217 187 G C 1.826 176.748 174.900 0.038 0.000 1.183 187 G CA 1.939 47.075 45.100 0.059 0.000 0.776 187 G HN 0.982 nan 8.290 nan 0.000 0.552 188 A N 0.536 123.369 122.820 0.022 0.000 1.892 188 A HA -0.019 4.301 4.320 0.000 0.000 0.218 188 A C 2.493 180.077 177.584 -0.000 0.000 1.188 188 A CA 1.680 53.714 52.037 -0.005 0.000 0.631 188 A CB -0.556 18.431 19.000 -0.022 0.000 0.822 188 A HN 0.361 nan 8.150 nan 0.000 0.447 189 L N -1.006 120.241 121.223 0.040 0.000 2.046 189 L HA -0.176 4.164 4.340 0.000 0.000 0.208 189 L C 2.859 179.840 176.870 0.185 0.000 1.077 189 L CA 1.892 56.819 54.840 0.145 0.000 0.747 189 L CB -0.812 41.328 42.059 0.135 0.000 0.896 189 L HN 0.369 nan 8.230 nan 0.000 0.432 190 T N -1.050 113.567 114.554 0.105 0.000 2.622 190 T HA -0.221 4.129 4.350 0.000 0.000 0.266 190 T C 1.838 176.592 174.700 0.089 0.000 1.047 190 T CA 2.109 64.269 62.100 0.100 0.000 1.159 190 T CB -0.296 68.616 68.868 0.072 0.000 0.863 190 T HN 0.391 nan 8.240 nan 0.000 0.422 191 T N 1.886 116.466 114.554 0.045 0.000 2.569 191 T HA -0.184 4.166 4.350 0.000 0.000 0.263 191 T C 2.415 177.101 174.700 -0.024 0.000 1.074 191 T CA 2.455 64.562 62.100 0.013 0.000 1.176 191 T CB -1.139 67.724 68.868 -0.009 0.000 0.863 191 T HN 0.716 nan 8.240 nan 0.000 0.410 192 T N 0.580 115.080 114.554 -0.089 0.000 2.685 192 T HA -0.170 4.180 4.350 0.000 0.000 0.268 192 T C 1.764 176.293 174.700 -0.286 0.000 1.034 192 T CA 1.497 63.464 62.100 -0.221 0.000 1.149 192 T CB -0.978 67.683 68.868 -0.344 0.000 0.860 192 T HN 0.368 nan 8.240 nan 0.000 0.449 193 F N 1.237 121.143 119.950 -0.074 0.000 2.367 193 F HA 0.225 4.752 4.527 0.000 0.000 0.298 193 F C 2.774 178.597 175.800 0.037 0.000 1.094 193 F CA 0.911 58.863 58.000 -0.080 0.000 1.409 193 F CB -0.139 38.766 39.000 -0.158 0.000 1.064 193 F HN 0.231 nan 8.300 nan 0.000 0.528 194 E N 0.528 120.837 120.200 0.181 0.000 2.031 194 E HA -0.224 4.126 4.350 0.000 0.000 0.193 194 E C 2.038 178.670 176.600 0.053 0.000 0.994 194 E CA 1.532 58.021 56.400 0.148 0.000 0.800 194 E CB -0.102 29.658 29.700 0.100 0.000 0.752 194 E HN 0.481 nan 8.360 nan 0.000 0.447 195 E N 0.301 120.479 120.200 -0.036 0.000 2.219 195 E HA -0.205 4.145 4.350 0.000 0.000 0.198 195 E C 1.576 177.967 176.600 -0.348 0.000 0.998 195 E CA 0.732 57.038 56.400 -0.157 0.000 0.818 195 E CB -0.218 29.403 29.700 -0.130 0.000 0.741 195 E HN 0.335 nan 8.360 nan 0.000 0.477 196 L N 1.212 122.339 121.223 -0.160 0.000 2.672 196 L HA 0.095 4.435 4.340 0.000 0.000 0.236 196 L C -0.299 176.632 176.870 0.102 0.000 1.186 196 L CA -0.202 54.596 54.840 -0.071 0.000 0.977 196 L CB -0.678 41.444 42.059 0.104 0.000 1.203 196 L HN 0.142 nan 8.230 nan 0.000 0.448 197 H N -1.880 117.309 119.070 0.198 0.000 2.756 197 H HA -0.181 4.375 4.556 0.000 0.000 0.315 197 H C -0.508 174.855 175.328 0.060 0.000 1.210 197 H CA 0.577 56.690 56.048 0.108 0.000 1.150 197 H CB -2.077 27.703 29.762 0.030 0.000 1.463 197 H HN 0.192 nan 8.280 nan 0.000 0.427 198 F N 0.362 120.392 119.950 0.134 0.000 2.480 198 F HA 0.297 4.824 4.527 0.000 0.000 0.329 198 F C 0.868 176.724 175.800 0.095 0.000 1.091 198 F CA -0.809 57.253 58.000 0.104 0.000 0.972 198 F CB 1.620 40.700 39.000 0.133 0.000 1.150 198 F HN 0.062 nan 8.300 nan 0.000 0.467 199 E N 3.963 124.281 120.200 0.197 0.000 2.044 199 E HA 0.283 4.633 4.350 0.000 0.000 0.282 199 E C -0.595 176.178 176.600 0.288 0.000 1.031 199 E CA -0.563 55.969 56.400 0.219 0.000 0.824 199 E CB 0.234 30.050 29.700 0.193 0.000 1.076 199 E HN 0.262 nan 8.360 nan 0.000 0.395 200 I N 3.992 124.691 120.570 0.215 0.000 2.836 200 I HA 0.072 4.242 4.170 0.000 0.000 0.285 200 I C 0.426 176.634 176.117 0.151 0.000 1.174 200 I CA 0.207 61.598 61.300 0.151 0.000 1.405 200 I CB 0.398 38.465 38.000 0.112 0.000 1.385 200 I HN 0.557 nan 8.210 nan 0.000 0.594 201 K N 4.244 124.698 120.400 0.091 0.000 3.088 201 K HA 0.334 4.654 4.320 0.000 0.000 0.193 201 K C -2.638 174.032 176.600 0.116 0.000 1.176 201 K CA -1.451 54.908 56.287 0.122 0.000 0.907 201 K CB 1.262 33.853 32.500 0.151 0.000 1.139 201 K HN 0.230 nan 8.250 nan 0.000 0.597 202 P HA 0.189 nan 4.420 nan 0.000 0.270 202 P C -0.938 176.205 177.300 -0.261 0.000 1.223 202 P CA 0.059 63.117 63.100 -0.069 0.000 0.785 202 P CB 0.485 32.157 31.700 -0.046 0.000 0.923 203 H N -0.793 118.177 119.070 -0.166 0.000 3.087 203 H HA 0.347 4.903 4.556 0.000 0.000 0.348 203 H C -0.497 174.700 175.328 -0.218 0.000 1.092 203 H CA -0.372 55.633 56.048 -0.070 0.000 1.285 203 H CB 0.871 30.613 29.762 -0.034 0.000 1.875 203 H HN 0.486 nan 8.280 nan 0.000 0.512 204 H N 1.567 120.669 119.070 0.054 0.000 2.533 204 H HA 0.142 4.698 4.556 0.000 0.000 0.343 204 H C -0.397 174.926 175.328 -0.009 0.000 1.160 204 H CA -0.844 55.212 56.048 0.013 0.000 1.218 204 H CB 1.405 31.167 29.762 0.001 0.000 1.566 204 H HN 0.731 nan 8.280 nan 0.000 0.522 205 D N 1.000 121.429 120.400 0.048 0.000 2.982 205 D HA -0.159 4.481 4.640 0.000 0.000 0.207 205 D C -0.379 175.895 176.300 -0.042 0.000 1.258 205 D CA 0.604 54.561 54.000 -0.071 0.000 0.758 205 D CB -1.549 39.203 40.800 -0.081 0.000 0.886 205 D HN 0.341 nan 8.370 nan 0.000 0.389 206 C N 1.197 120.476 119.300 -0.036 0.000 2.330 206 C HA 0.595 5.055 4.460 0.000 0.000 0.344 206 C C 1.483 176.464 174.990 -0.015 0.000 1.273 206 C CA -0.899 58.118 59.018 -0.002 0.000 1.879 206 C CB 0.827 28.575 27.740 0.014 0.000 2.376 206 C HN 0.628 nan 8.230 nan 0.000 0.534 207 T N -0.027 114.534 114.554 0.012 0.000 2.701 207 T HA 0.185 4.535 4.350 0.000 0.000 0.303 207 T C 1.277 176.011 174.700 0.057 0.000 1.030 207 T CA -0.316 61.807 62.100 0.038 0.000 1.010 207 T CB 0.469 69.370 68.868 0.054 0.000 1.007 207 T HN 0.396 nan 8.240 nan 0.000 0.532 208 V N 1.034 121.006 119.914 0.096 0.000 2.231 208 V HA -0.190 3.930 4.120 0.000 0.000 0.248 208 V C 2.867 179.056 176.094 0.158 0.000 1.054 208 V CA 2.687 65.052 62.300 0.108 0.000 1.015 208 V CB -1.088 30.850 31.823 0.192 0.000 0.638 208 V HN 1.105 nan 8.190 nan 0.000 0.444 209 E N -0.588 119.728 120.200 0.194 0.000 2.068 209 E HA -0.375 3.975 4.350 0.000 0.000 0.207 209 E C 2.222 178.918 176.600 0.159 0.000 1.032 209 E CA 2.432 58.956 56.400 0.205 0.000 0.839 209 E CB -0.244 29.530 29.700 0.123 0.000 0.758 209 E HN 0.666 nan 8.360 nan 0.000 0.457 210 Q N 0.046 119.901 119.800 0.093 0.000 2.112 210 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 210 Q C 2.302 178.323 176.000 0.034 0.000 0.987 210 Q CA 2.254 58.095 55.803 0.063 0.000 0.858 210 Q CB -0.203 28.565 28.738 0.050 0.000 0.905 210 Q HN 0.460 nan 8.270 nan 0.000 0.420 211 I N -0.755 119.809 120.570 -0.010 0.000 2.163 211 I HA -0.336 3.834 4.170 0.000 0.000 0.243 211 I C 1.734 177.795 176.117 -0.094 0.000 1.085 211 I CA 1.442 62.684 61.300 -0.096 0.000 1.347 211 I CB -0.379 37.504 38.000 -0.194 0.000 1.044 211 I HN 0.272 nan 8.210 nan 0.000 0.408 212 Y N 0.901 121.224 120.300 0.039 0.000 2.114 212 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 212 Y C 2.677 178.594 175.900 0.027 0.000 1.143 212 Y CA 1.693 59.814 58.100 0.034 0.000 1.135 212 Y CB -0.366 38.105 38.460 0.019 0.000 0.980 212 Y HN 0.109 nan 8.280 nan 0.000 0.499 213 E N 0.391 120.697 120.200 0.175 0.000 2.068 213 E HA -0.276 4.074 4.350 0.000 0.000 0.207 213 E C 2.069 178.714 176.600 0.075 0.000 1.032 213 E CA 2.225 58.683 56.400 0.097 0.000 0.839 213 E CB -0.372 29.371 29.700 0.071 0.000 0.758 213 E HN 0.402 nan 8.360 nan 0.000 0.457 214 I N 0.549 121.149 120.570 0.049 0.000 2.118 214 I HA -0.341 3.829 4.170 0.000 0.000 0.241 214 I C 2.402 178.642 176.117 0.205 0.000 1.070 214 I CA 1.214 62.539 61.300 0.041 0.000 1.327 214 I CB -0.496 37.420 38.000 -0.140 0.000 1.034 214 I HN 0.207 nan 8.210 nan 0.000 0.405 215 L N 0.569 121.915 121.223 0.204 0.000 2.017 215 L HA -0.225 4.115 4.340 0.000 0.000 0.208 215 L C 2.648 179.643 176.870 0.207 0.000 1.073 215 L CA 1.344 56.407 54.840 0.373 0.000 0.745 215 L CB -0.696 41.572 42.059 0.348 0.000 0.894 215 L HN 0.201 nan 8.230 nan 0.000 0.432 216 K N 1.121 121.575 120.400 0.091 0.000 2.127 216 K HA -0.216 4.104 4.320 0.000 0.000 0.208 216 K C 1.772 178.359 176.600 -0.021 0.000 1.047 216 K CA 1.694 57.980 56.287 -0.003 0.000 0.927 216 K CB -0.390 32.122 32.500 0.019 0.000 0.716 216 K HN 0.232 nan 8.250 nan 0.000 0.450 217 I N -0.470 120.102 120.570 0.003 0.000 2.090 217 I HA -0.299 3.871 4.170 0.000 0.000 0.236 217 I C 1.812 177.825 176.117 -0.173 0.000 1.064 217 I CA 1.658 62.881 61.300 -0.129 0.000 1.324 217 I CB -0.421 37.436 38.000 -0.238 0.000 1.044 217 I HN 0.160 nan 8.210 nan 0.000 0.399 218 Y N 0.603 120.936 120.300 0.055 0.000 2.465 218 Y HA -0.259 4.291 4.550 0.000 0.000 0.289 218 Y C 2.657 178.681 175.900 0.206 0.000 1.150 218 Y CA 1.131 59.318 58.100 0.145 0.000 1.293 218 Y CB -0.434 38.191 38.460 0.274 0.000 0.977 218 Y HN 0.305 nan 8.280 nan 0.000 0.556 219 Q N 0.481 120.334 119.800 0.088 0.000 2.049 219 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 219 Q C 1.899 177.852 176.000 -0.078 0.000 0.971 219 Q CA 1.312 56.982 55.803 -0.222 0.000 0.833 219 Q CB -0.204 28.265 28.738 -0.448 0.000 0.896 219 Q HN 0.538 nan 8.270 nan 0.000 0.434 220 L N 0.330 121.511 121.223 -0.070 0.000 2.478 220 L HA 0.042 4.382 4.340 0.000 0.000 0.223 220 L C 1.600 178.439 176.870 -0.051 0.000 1.140 220 L CA -0.187 54.616 54.840 -0.062 0.000 0.842 220 L CB -0.128 41.885 42.059 -0.076 0.000 0.953 220 L HN 0.241 nan 8.230 nan 0.000 0.452 221 M N -0.137 119.426 119.600 -0.062 0.000 2.150 221 M HA -0.037 4.443 4.480 0.000 0.000 0.278 221 M C 0.174 176.436 176.300 -0.063 0.000 1.213 221 M CA 0.902 56.123 55.300 -0.131 0.000 1.147 221 M CB 0.258 32.679 32.600 -0.297 0.000 1.371 221 M HN -0.032 nan 8.290 nan 0.000 0.444 225 S N 1.019 116.766 115.700 0.078 0.000 2.387 225 S HA -0.117 4.353 4.470 0.000 0.000 0.230 225 S C 1.644 176.257 174.600 0.022 0.000 1.035 225 S CA 1.251 59.478 58.200 0.045 0.000 1.014 225 S CB -0.008 63.206 63.200 0.024 0.000 0.836 225 S HN 0.458 nan 8.310 nan 0.000 0.466 226 N N 0.399 119.099 118.700 0.000 0.000 2.276 226 N HA 0.183 4.923 4.740 0.000 0.000 0.212 226 N C -0.584 174.897 175.510 -0.048 0.000 1.127 226 N CA 0.249 53.285 53.050 -0.024 0.000 0.834 226 N CB 0.193 38.658 38.487 -0.037 0.000 1.014 226 N HN 0.314 nan 8.380 nan 0.000 0.491 227 M N 0.261 119.849 119.600 -0.021 0.000 2.363 227 M HA 0.239 4.719 4.480 0.000 0.000 0.343 227 M C 0.558 176.846 176.300 -0.021 0.000 1.165 227 M CA -0.475 54.799 55.300 -0.042 0.000 1.046 227 M CB 1.565 34.194 32.600 0.048 0.000 1.648 227 M HN -0.194 nan 8.290 nan 0.000 0.452 228 D N 0.305 120.669 120.400 -0.061 0.000 2.392 228 D HA 0.155 4.795 4.640 0.000 0.000 0.206 228 D C 0.065 176.354 176.300 -0.018 0.000 1.046 228 D CA 0.512 54.495 54.000 -0.029 0.000 0.865 228 D CB 0.902 41.685 40.800 -0.028 0.000 0.969 228 D HN 0.577 nan 8.370 nan 0.000 0.509 229 C N -0.696 118.598 119.300 -0.010 0.000 3.314 229 C HA 0.696 5.156 4.460 0.000 0.000 0.344 229 C C -2.127 172.982 174.990 0.198 0.000 1.461 229 C CA -0.866 58.198 59.018 0.077 0.000 1.249 229 C CB 1.116 28.990 27.740 0.224 0.000 1.632 229 C HN 0.071 nan 8.230 nan 0.000 0.452 230 F N 2.944 122.881 119.950 -0.021 0.000 2.722 230 F HA 0.738 5.265 4.527 0.000 0.000 0.336 230 F C -1.287 174.328 175.800 -0.309 0.000 1.216 230 F CA -0.803 57.130 58.000 -0.112 0.000 1.065 230 F CB 0.765 39.589 39.000 -0.293 0.000 1.325 230 F HN 0.510 nan 8.300 nan 0.000 0.524 231 I N 5.731 125.746 120.570 -0.926 0.000 2.530 231 I HA 0.519 4.689 4.170 0.000 0.000 0.297 231 I C -0.951 174.294 176.117 -1.452 0.000 1.011 231 I CA -1.007 59.593 61.300 -1.167 0.000 1.107 231 I CB 1.907 39.253 38.000 -1.090 0.000 1.285 231 I HN 0.741 nan 8.210 nan 0.000 0.436 232 C N 6.320 124.765 119.300 -1.424 0.000 2.446 232 C HA 0.699 5.159 4.460 0.000 0.000 0.329 232 C C -0.385 174.188 174.990 -0.695 0.000 1.166 232 C CA -0.416 57.911 59.018 -1.152 0.000 1.341 232 C CB -0.291 26.578 27.740 -1.451 0.000 1.970 232 C HN 0.923 nan 8.230 nan 0.000 0.452 233 C N 6.094 125.142 119.300 -0.420 0.000 2.382 233 C HA 0.732 5.192 4.460 0.000 0.000 0.327 233 C C -0.278 174.641 174.990 -0.119 0.000 1.250 233 C CA -0.526 58.389 59.018 -0.172 0.000 1.707 233 C CB 0.218 27.900 27.740 -0.097 0.000 2.272 233 C HN 0.819 nan 8.230 nan 0.000 0.506 234 I N 3.247 123.796 120.570 -0.034 0.000 2.466 234 I HA 0.466 4.636 4.170 0.000 0.000 0.289 234 I C -0.834 175.289 176.117 0.009 0.000 1.026 234 I CA -0.319 60.969 61.300 -0.020 0.000 1.078 234 I CB 1.226 39.229 38.000 0.005 0.000 1.249 234 I HN 0.428 nan 8.210 nan 0.000 0.429 235 L N 5.575 126.797 121.223 -0.003 0.000 2.343 235 L HA 0.763 5.103 4.340 0.000 0.000 0.278 235 L C -0.189 176.704 176.870 0.040 0.000 0.996 235 L CA -0.258 54.589 54.840 0.012 0.000 0.831 235 L CB 1.545 43.593 42.059 -0.018 0.000 1.232 235 L HN 0.663 nan 8.230 nan 0.000 0.413 236 S N 0.304 116.055 115.700 0.085 0.000 2.656 236 S HA 0.440 4.910 4.470 0.000 0.000 0.265 236 S C -1.201 173.505 174.600 0.177 0.000 1.132 236 S CA -0.727 57.580 58.200 0.177 0.000 0.819 236 S CB 1.094 64.434 63.200 0.232 0.000 1.119 236 S HN 0.621 nan 8.310 nan 0.000 0.476 237 H N 0.116 119.293 119.070 0.178 0.000 2.671 237 H HA 0.673 5.229 4.556 0.000 0.000 0.372 237 H C 0.794 176.260 175.328 0.231 0.000 1.227 237 H CA 0.879 56.943 56.048 0.027 0.000 1.426 237 H CB 0.858 30.440 29.762 -0.300 0.000 1.480 237 H HN 0.920 nan 8.280 nan 0.000 0.611 238 G N -0.256 108.747 108.800 0.339 0.000 2.682 238 G HA2 0.407 4.367 3.960 0.000 0.000 0.303 238 G HA3 0.407 4.367 3.960 0.000 0.000 0.303 238 G C -1.351 173.592 174.900 0.072 0.000 1.341 238 G CA -0.329 44.855 45.100 0.140 0.000 0.784 238 G HN 0.551 nan 8.290 nan 0.000 0.497 239 D N -1.094 119.262 120.400 -0.072 0.000 2.713 239 D HA 0.234 4.874 4.640 0.000 0.000 0.306 239 D C -0.627 175.636 176.300 -0.061 0.000 1.299 239 D CA -0.647 53.326 54.000 -0.045 0.000 0.823 239 D CB 1.470 42.247 40.800 -0.039 0.000 1.353 239 D HN 0.353 nan 8.370 nan 0.000 0.447 240 K N 0.841 121.217 120.400 -0.040 0.000 2.281 240 K HA 0.194 4.514 4.320 0.000 0.000 0.255 240 K C 0.855 177.430 176.600 -0.040 0.000 1.300 240 K CA 1.226 57.493 56.287 -0.034 0.000 1.289 240 K CB -0.875 31.610 32.500 -0.025 0.000 0.778 240 K HN 0.669 nan 8.250 nan 0.000 0.500 241 G N 2.334 111.114 108.800 -0.033 0.000 2.168 241 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 241 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 241 G C 0.015 174.895 174.900 -0.033 0.000 0.997 241 G CA 0.666 45.751 45.100 -0.024 0.000 0.708 241 G HN 0.720 nan 8.290 nan 0.000 0.520 242 I N -2.249 118.278 120.570 -0.071 0.000 2.752 242 I HA 0.810 4.980 4.170 0.000 0.000 0.295 242 I C -0.250 175.769 176.117 -0.163 0.000 1.219 242 I CA -2.280 58.952 61.300 -0.113 0.000 1.030 242 I CB 1.519 39.418 38.000 -0.167 0.000 1.259 242 I HN 0.318 nan 8.210 nan 0.000 0.423 243 I N 2.156 122.651 120.570 -0.125 0.000 2.793 243 I HA 0.606 4.776 4.170 0.000 0.000 0.313 243 I C -1.154 174.889 176.117 -0.124 0.000 0.998 243 I CA -0.647 60.609 61.300 -0.073 0.000 1.140 243 I CB 1.070 39.076 38.000 0.011 0.000 1.327 243 I HN 0.583 nan 8.210 nan 0.000 0.491 244 Y N 1.478 121.853 120.300 0.125 0.000 2.342 244 Y HA 0.648 5.198 4.550 0.000 0.000 0.334 244 Y C 1.014 177.034 175.900 0.201 0.000 1.067 244 Y CA -0.543 57.662 58.100 0.175 0.000 1.128 244 Y CB 1.921 40.520 38.460 0.231 0.000 1.200 244 Y HN 0.873 nan 8.280 nan 0.000 0.464 245 G N 0.435 109.455 108.800 0.366 0.000 2.599 245 G HA2 0.081 4.041 3.960 0.000 0.000 0.264 245 G HA3 0.081 4.041 3.960 0.000 0.000 0.264 245 G C 0.772 175.808 174.900 0.226 0.000 1.200 245 G CA -0.395 44.832 45.100 0.211 0.000 0.896 245 G HN 0.640 nan 8.290 nan 0.000 0.536 246 T N -0.495 114.058 114.554 -0.001 0.000 3.113 246 T HA -0.065 4.285 4.350 0.000 0.000 0.263 246 T C 1.517 176.209 174.700 -0.013 0.000 1.143 246 T CA 1.559 63.513 62.100 -0.244 0.000 1.090 246 T CB -0.263 68.398 68.868 -0.346 0.000 0.922 246 T HN 0.630 nan 8.240 nan 0.000 0.521 247 D N -0.364 120.089 120.400 0.089 0.000 2.349 247 D HA 0.343 4.983 4.640 0.000 0.000 0.214 247 D C 1.135 177.527 176.300 0.154 0.000 1.063 247 D CA 0.422 54.485 54.000 0.106 0.000 0.847 247 D CB -0.459 40.396 40.800 0.091 0.000 0.933 247 D HN 0.458 nan 8.370 nan 0.000 0.513 255 E N 0.620 120.909 120.200 0.148 0.000 2.191 255 E HA 0.744 5.094 4.350 0.000 0.000 0.278 255 E C -0.856 175.773 176.600 0.048 0.000 0.972 255 E CA -0.723 55.672 56.400 -0.008 0.000 0.804 255 E CB 1.743 31.409 29.700 -0.056 0.000 1.110 255 E HN 0.488 nan 8.360 nan 0.000 0.394 256 A N 4.449 127.263 122.820 -0.010 0.000 2.363 256 A HA 0.452 4.772 4.320 0.000 0.000 0.296 256 A C -2.565 175.027 177.584 0.012 0.000 1.237 256 A CA -1.747 50.314 52.037 0.041 0.000 0.773 256 A CB 0.690 19.650 19.000 -0.066 0.000 1.153 256 A HN 0.301 nan 8.150 nan 0.000 0.473 257 P HA 0.108 nan 4.420 nan 0.000 0.266 257 P C 1.098 178.432 177.300 0.057 0.000 1.215 257 P CA -0.019 63.118 63.100 0.062 0.000 0.763 257 P CB 0.377 32.145 31.700 0.115 0.000 0.806 258 I N 2.308 122.892 120.570 0.024 0.000 2.185 258 I HA -0.347 3.823 4.170 0.000 0.000 0.246 258 I C 2.043 178.150 176.117 -0.016 0.000 1.088 258 I CA 1.868 63.163 61.300 -0.009 0.000 1.347 258 I CB -0.662 37.331 38.000 -0.012 0.000 1.041 258 I HN 0.397 nan 8.210 nan 0.000 0.415 259 Y N 2.200 122.459 120.300 -0.068 0.000 2.165 259 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 259 Y C 2.575 178.454 175.900 -0.036 0.000 1.155 259 Y CA 1.728 59.786 58.100 -0.069 0.000 1.164 259 Y CB -0.243 38.191 38.460 -0.043 0.000 0.978 259 Y HN 0.124 nan 8.280 nan 0.000 0.513 260 E N 0.450 120.655 120.200 0.009 0.000 2.097 260 E HA -0.219 4.131 4.350 0.000 0.000 0.196 260 E C 2.262 178.853 176.600 -0.015 0.000 1.000 260 E CA 1.684 58.092 56.400 0.013 0.000 0.804 260 E CB -0.498 29.332 29.700 0.216 0.000 0.740 260 E HN 0.558 nan 8.360 nan 0.000 0.454 261 L N 0.483 121.687 121.223 -0.031 0.000 1.961 261 L HA -0.159 4.181 4.340 0.000 0.000 0.209 261 L C 2.835 179.690 176.870 -0.026 0.000 1.075 261 L CA 1.918 56.764 54.840 0.010 0.000 0.749 261 L CB -1.724 40.334 42.059 -0.001 0.000 0.890 261 L HN 0.180 nan 8.230 nan 0.000 0.433 262 T N -1.493 112.827 114.554 -0.391 0.000 2.653 262 T HA -0.270 4.080 4.350 0.000 0.000 0.268 262 T C 1.970 176.527 174.700 -0.238 0.000 1.035 262 T CA 1.834 63.502 62.100 -0.719 0.000 1.154 262 T CB -1.049 67.305 68.868 -0.857 0.000 0.862 262 T HN 0.485 nan 8.240 nan 0.000 0.441 263 S N 1.318 116.794 115.700 -0.373 0.000 2.465 263 S HA -0.173 4.297 4.470 0.000 0.000 0.241 263 S C 2.033 176.543 174.600 -0.151 0.000 1.000 263 S CA 0.730 58.721 58.200 -0.347 0.000 0.964 263 S CB -0.642 62.145 63.200 -0.690 0.000 0.763 263 S HN 0.362 nan 8.310 nan 0.000 0.512 264 Q N 0.361 120.117 119.800 -0.073 0.000 2.291 264 Q HA 0.107 4.447 4.340 0.000 0.000 0.206 264 Q C 0.232 175.947 176.000 -0.474 0.000 0.976 264 Q CA 0.926 56.571 55.803 -0.263 0.000 0.875 264 Q CB -0.443 28.092 28.738 -0.338 0.000 0.927 264 Q HN 0.812 nan 8.270 nan 0.000 0.450 265 F N 0.165 120.129 119.950 0.024 0.000 2.850 265 F HA 0.163 4.690 4.527 0.000 0.000 0.306 265 F C 1.288 177.085 175.800 -0.006 0.000 1.162 265 F CA -0.597 57.416 58.000 0.021 0.000 1.327 265 F CB -0.436 38.631 39.000 0.112 0.000 0.953 265 F HN -0.166 nan 8.300 nan 0.000 0.507 266 T N -2.221 112.376 114.554 0.072 0.000 3.681 266 T HA 0.200 4.550 4.350 0.000 0.000 0.423 266 T C 1.808 176.533 174.700 0.041 0.000 1.156 266 T CA 0.400 62.528 62.100 0.046 0.000 1.072 266 T CB -0.060 68.811 68.868 0.005 0.000 1.505 266 T HN 0.242 nan 8.240 nan 0.000 0.516 267 G N -0.649 108.167 108.800 0.028 0.000 2.490 267 G HA2 0.142 4.103 3.960 0.000 0.000 0.211 267 G HA3 0.142 4.103 3.960 0.000 0.000 0.211 267 G C 1.678 176.584 174.900 0.011 0.000 1.159 267 G CA 0.132 45.247 45.100 0.025 0.000 0.819 267 G HN 0.589 nan 8.290 nan 0.000 0.539 268 L N 0.313 121.539 121.223 0.004 0.000 2.017 268 L HA -0.012 4.328 4.340 0.000 0.000 0.208 268 L C 2.713 179.570 176.870 -0.021 0.000 1.073 268 L CA 1.088 55.925 54.840 -0.006 0.000 0.745 268 L CB -0.373 41.682 42.059 -0.006 0.000 0.894 268 L HN 0.115 nan 8.230 nan 0.000 0.432 269 K N -0.839 119.540 120.400 -0.036 0.000 2.515 269 K HA -0.082 4.238 4.320 0.000 0.000 0.196 269 K C 0.376 176.931 176.600 -0.077 0.000 1.038 269 K CA 0.458 56.702 56.287 -0.072 0.000 0.967 269 K CB -0.007 32.426 32.500 -0.111 0.000 0.780 269 K HN 0.326 nan 8.250 nan 0.000 0.483 270 C N 0.474 119.755 119.300 -0.032 0.000 2.890 270 C HA 0.233 4.693 4.460 0.000 0.000 0.264 270 C C -2.204 172.796 174.990 0.017 0.000 0.934 270 C CA -1.337 57.675 59.018 -0.010 0.000 1.016 270 C CB 0.161 27.894 27.740 -0.010 0.000 1.704 270 C HN 0.115 nan 8.230 nan 0.000 0.671 271 P HA -0.160 nan 4.420 nan 0.000 0.218 271 P C 1.711 179.033 177.300 0.036 0.000 1.154 271 P CA 2.219 65.333 63.100 0.023 0.000 0.872 271 P CB 0.123 31.834 31.700 0.018 0.000 0.790 272 S N -1.138 114.596 115.700 0.056 0.000 2.462 272 S HA -0.140 4.330 4.470 0.000 0.000 0.243 272 S C 1.599 176.245 174.600 0.077 0.000 1.003 272 S CA 1.073 59.325 58.200 0.088 0.000 0.970 272 S CB -0.953 62.340 63.200 0.155 0.000 0.762 272 S HN 0.189 nan 8.310 nan 0.000 0.510 273 L N 0.447 121.686 121.223 0.026 0.000 2.766 273 L HA 0.382 4.722 4.340 0.000 0.000 0.242 273 L C 0.975 177.846 176.870 0.002 0.000 1.136 273 L CA -0.381 54.444 54.840 -0.025 0.000 0.933 273 L CB -0.124 41.862 42.059 -0.123 0.000 1.241 273 L HN 0.220 nan 8.230 nan 0.000 0.522 274 A N 0.084 122.917 122.820 0.022 0.000 2.587 274 A HA 0.307 4.627 4.320 0.000 0.000 0.233 274 A C 1.555 179.163 177.584 0.041 0.000 1.049 274 A CA 0.856 52.912 52.037 0.032 0.000 0.754 274 A CB -0.342 18.678 19.000 0.034 0.000 0.977 274 A HN 0.635 nan 8.150 nan 0.000 0.509 275 G N 1.402 110.237 108.800 0.058 0.000 2.175 275 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 275 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 275 G C 0.171 175.118 174.900 0.079 0.000 0.979 275 G CA 1.181 46.338 45.100 0.095 0.000 0.663 275 G HN 0.955 nan 8.290 nan 0.000 0.533 276 K N 0.989 121.380 120.400 -0.015 0.000 2.259 276 K HA 0.517 4.837 4.320 0.000 0.000 0.252 276 K C -2.600 173.840 176.600 -0.266 0.000 0.936 276 K CA -2.269 53.941 56.287 -0.128 0.000 0.810 276 K CB 2.408 34.871 32.500 -0.061 0.000 1.143 276 K HN -0.045 nan 8.250 nan 0.000 0.427 277 P HA -0.043 nan 4.420 nan 0.000 0.264 277 P C -1.244 175.943 177.300 -0.187 0.000 1.193 277 P CA 0.142 62.943 63.100 -0.498 0.000 0.763 277 P CB 0.330 31.685 31.700 -0.574 0.000 0.810 278 K N 2.446 122.783 120.400 -0.106 0.000 2.507 278 K HA 0.440 4.760 4.320 0.000 0.000 0.253 278 K C -0.637 175.920 176.600 -0.073 0.000 0.969 278 K CA -0.890 55.384 56.287 -0.021 0.000 0.908 278 K CB 1.608 34.195 32.500 0.145 0.000 1.127 278 K HN 0.154 nan 8.250 nan 0.000 0.437 279 V N 3.381 123.094 119.914 -0.335 0.000 2.539 279 V HA 0.490 4.610 4.120 0.000 0.000 0.292 279 V C -0.650 174.972 176.094 -0.785 0.000 1.045 279 V CA -0.587 61.419 62.300 -0.490 0.000 0.945 279 V CB 0.641 32.077 31.823 -0.647 0.000 0.993 279 V HN 0.512 nan 8.190 nan 0.000 0.464 280 F N 3.358 122.861 119.950 -0.745 0.000 2.557 280 F HA 0.597 5.124 4.527 0.000 0.000 0.316 280 F C -0.548 174.882 175.800 -0.617 0.000 1.141 280 F CA -0.581 57.056 58.000 -0.606 0.000 0.922 280 F CB 1.742 40.544 39.000 -0.331 0.000 1.194 280 F HN 0.283 nan 8.300 nan 0.000 0.443 281 F N 4.939 124.850 119.950 -0.064 0.000 2.403 281 F HA 0.554 5.081 4.527 0.000 0.000 0.355 281 F C -0.525 175.264 175.800 -0.018 0.000 1.119 281 F CA -0.933 57.044 58.000 -0.038 0.000 1.007 281 F CB 1.117 40.069 39.000 -0.079 0.000 1.194 281 F HN 0.108 nan 8.300 nan 0.000 0.443 282 I N 3.070 123.758 120.570 0.196 0.000 2.359 282 I HA 0.259 4.429 4.170 0.000 0.000 0.294 282 I C -0.299 175.873 176.117 0.092 0.000 0.987 282 I CA -0.567 60.802 61.300 0.114 0.000 1.225 282 I CB 1.618 39.667 38.000 0.082 0.000 1.366 282 I HN 0.422 nan 8.210 nan 0.000 0.466 283 Q N 6.189 126.028 119.800 0.066 0.000 2.674 283 Q HA 0.825 5.165 4.340 0.000 0.000 0.249 283 Q C -1.412 174.619 176.000 0.052 0.000 1.011 283 Q CA -0.312 55.519 55.803 0.047 0.000 0.734 283 Q CB 1.091 29.847 28.738 0.029 0.000 1.201 283 Q HN 0.782 nan 8.270 nan 0.000 0.498 284 A N 1.091 123.942 122.820 0.053 0.000 2.566 284 A HA 0.824 5.144 4.320 0.000 0.000 0.291 284 A C -0.961 176.650 177.584 0.044 0.000 1.278 284 A CA -0.622 51.459 52.037 0.073 0.000 0.711 284 A CB 0.834 19.885 19.000 0.084 0.000 1.332 284 A HN 0.595 nan 8.150 nan 0.000 0.478 285 C N -0.539 118.790 119.300 0.048 0.000 2.358 285 C HA 0.663 5.123 4.460 0.000 0.000 0.354 285 C C 0.532 175.520 174.990 -0.005 0.000 1.183 285 C CA -0.210 58.806 59.018 -0.002 0.000 2.150 285 C CB 1.303 29.025 27.740 -0.030 0.000 2.361 285 C HN 0.751 nan 8.230 nan 0.000 0.535 286 Q N 0.817 120.601 119.800 -0.027 0.000 2.135 286 Q HA 0.349 4.689 4.340 0.000 0.000 0.222 286 Q C 0.316 176.297 176.000 -0.032 0.000 0.808 286 Q CA 0.202 55.989 55.803 -0.026 0.000 1.049 286 Q CB 1.111 29.836 28.738 -0.022 0.000 1.168 286 Q HN 1.099 nan 8.270 nan 0.000 0.483 287 G N 1.179 109.955 108.800 -0.041 0.000 2.343 287 G HA2 0.098 4.058 3.960 0.000 0.000 0.289 287 G HA3 0.098 4.058 3.960 0.000 0.000 0.289 287 G C -1.454 173.399 174.900 -0.077 0.000 1.295 287 G CA -0.270 44.805 45.100 -0.042 0.000 0.869 287 G HN 0.094 nan 8.290 nan 0.000 0.522 288 D N -0.550 119.809 120.400 -0.069 0.000 2.538 288 D HA 0.238 4.878 4.640 0.000 0.000 0.231 288 D C 0.401 176.640 176.300 -0.101 0.000 1.229 288 D CA -0.473 53.467 54.000 -0.099 0.000 0.828 288 D CB -0.047 40.730 40.800 -0.038 0.000 1.035 288 D HN 0.191 nan 8.370 nan 0.000 0.495 289 N N 0.068 118.708 118.700 -0.100 0.000 2.379 289 N HA 0.325 5.065 4.740 0.000 0.000 0.260 289 N C -1.138 174.268 175.510 -0.173 0.000 1.254 289 N CA -0.104 52.933 53.050 -0.023 0.000 0.958 289 N CB 0.371 38.858 38.487 0.001 0.000 1.208 289 N HN 0.048 nan 8.380 nan 0.000 0.532 290 Y N -0.029 120.266 120.300 -0.009 0.000 2.338 290 Y HA 0.211 4.761 4.550 0.000 0.000 0.333 290 Y C -0.142 175.755 175.900 -0.006 0.000 0.968 290 Y CA -0.843 57.252 58.100 -0.008 0.000 1.123 290 Y CB 1.527 39.982 38.460 -0.009 0.000 1.165 290 Y HN 0.334 nan 8.280 nan 0.000 0.452 291 Q N 3.882 123.734 119.800 0.086 0.000 2.283 291 Q HA 0.039 4.379 4.340 0.000 0.000 0.269 291 Q C -0.309 175.737 176.000 0.076 0.000 1.187 291 Q CA 0.207 56.045 55.803 0.058 0.000 0.922 291 Q CB 0.169 28.924 28.738 0.027 0.000 1.323 291 Q HN 0.527 nan 8.270 nan 0.000 0.432 292 K N 2.144 122.584 120.400 0.066 0.000 2.382 292 K HA 0.398 4.718 4.320 0.000 0.000 0.275 292 K C -0.033 176.588 176.600 0.034 0.000 1.009 292 K CA 0.249 56.566 56.287 0.050 0.000 0.970 292 K CB 0.467 32.989 32.500 0.037 0.000 0.934 292 K HN 0.749 nan 8.250 nan 0.000 0.479 293 G N 3.326 112.142 108.800 0.027 0.000 2.434 293 G HA2 0.547 4.507 3.960 0.000 0.000 0.330 293 G HA3 0.547 4.507 3.960 0.000 0.000 0.330 293 G C -0.711 174.197 174.900 0.013 0.000 1.155 293 G CA -0.799 44.313 45.100 0.019 0.000 0.917 293 G HN 0.685 nan 8.290 nan 0.000 0.493 294 I N -0.522 120.054 120.570 0.010 0.000 2.730 294 I HA 0.657 4.827 4.170 0.000 0.000 0.298 294 I C -2.468 173.653 176.117 0.006 0.000 1.089 294 I CA -2.168 59.137 61.300 0.007 0.000 1.041 294 I CB 1.367 39.372 38.000 0.007 0.000 1.235 294 I HN 0.286 nan 8.210 nan 0.000 0.423 295 P HA 0.578 nan 4.420 nan 0.000 0.276 295 P C -0.005 177.296 177.300 0.003 0.000 1.252 295 P CA -0.379 62.722 63.100 0.003 0.000 0.802 295 P CB 2.504 34.205 31.700 0.002 0.000 1.035 296 V N -1.325 118.590 119.914 0.002 0.000 4.671 296 V HA 0.058 4.178 4.120 0.000 0.000 0.141 296 V C -0.983 175.112 176.094 0.001 0.000 1.346 296 V CA 0.804 63.105 62.300 0.002 0.000 0.938 296 V CB -0.993 30.832 31.823 0.002 0.000 1.034 296 V HN 0.663 nan 8.190 nan 0.000 0.635 297 E N 1.952 122.153 120.200 0.001 0.000 2.393 297 E HA -0.154 4.196 4.350 0.000 0.000 0.169 297 E C 0.280 176.880 176.600 0.001 0.000 1.591 297 E CA 1.165 57.565 56.400 0.001 0.000 0.661 297 E CB -1.363 28.337 29.700 0.000 0.000 1.097 297 E HN 1.044 nan 8.360 nan 0.000 0.356 298 T N -1.466 113.088 114.554 0.001 0.000 2.818 298 T HA 0.208 4.558 4.350 0.000 0.000 0.177 298 T C 0.434 175.135 174.700 0.000 0.000 0.760 298 T CA -0.014 62.086 62.100 0.001 0.000 1.490 298 T CB -0.304 68.565 68.868 0.001 0.000 2.555 298 T HN 0.314 nan 8.240 nan 0.000 0.410 299 D N 0.000 120.400 120.400 0.000 0.000 6.856 299 D HA 0.000 4.640 4.640 0.000 0.000 0.175 299 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 299 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683