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_I 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 0.000 176.865 176.870 -0.008 0.000 1.165 149 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 149 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 150 D N 1.498 121.890 120.400 -0.013 0.000 2.997 150 D HA 0.202 4.842 4.640 0.000 0.000 0.276 150 D C -1.604 174.675 176.300 -0.035 0.000 1.141 150 D CA -0.898 53.088 54.000 -0.023 0.000 0.727 150 D CB 0.553 41.338 40.800 -0.024 0.000 1.306 150 D HN 0.379 nan 8.370 nan 0.000 0.439 151 K N -0.148 120.220 120.400 -0.054 0.000 2.485 151 K HA 0.509 4.829 4.320 0.000 0.000 0.277 151 K C -0.821 175.712 176.600 -0.111 0.000 0.990 151 K CA -0.059 56.181 56.287 -0.078 0.000 0.994 151 K CB 0.482 32.921 32.500 -0.101 0.000 0.906 151 K HN 0.410 nan 8.250 nan 0.000 0.488 152 V N 4.960 124.821 119.914 -0.089 0.000 2.823 152 V HA 0.288 4.408 4.120 0.000 0.000 0.312 152 V C -0.750 175.322 176.094 -0.037 0.000 1.072 152 V CA -0.991 61.268 62.300 -0.069 0.000 0.937 152 V CB 1.597 33.426 31.823 0.010 0.000 1.013 152 V HN 0.625 nan 8.190 nan 0.000 0.430 153 Y N 2.119 122.442 120.300 0.040 0.000 2.465 153 Y HA 0.156 4.706 4.550 0.000 0.000 0.331 153 Y C 0.949 176.876 175.900 0.045 0.000 1.102 153 Y CA 0.109 58.235 58.100 0.044 0.000 1.358 153 Y CB 0.700 39.192 38.460 0.053 0.000 1.213 153 Y HN 0.688 nan 8.280 nan 0.000 0.525 154 Q N 4.101 124.035 119.800 0.223 0.000 2.247 154 Q HA 0.003 4.343 4.340 0.000 0.000 0.288 154 Q C -0.700 175.369 176.000 0.115 0.000 1.079 154 Q CA 0.457 56.338 55.803 0.131 0.000 0.932 154 Q CB 0.362 29.158 28.738 0.097 0.000 1.133 154 Q HN 0.589 nan 8.270 nan 0.000 0.377 155 M N 4.798 124.455 119.600 0.095 0.000 3.124 155 M HA 0.187 4.667 4.480 0.000 0.000 0.298 155 M C -0.381 175.952 176.300 0.055 0.000 1.403 155 M CA 0.060 55.408 55.300 0.080 0.000 0.651 155 M CB 0.728 33.399 32.600 0.117 0.000 1.412 155 M HN 0.744 nan 8.290 nan 0.000 0.477 156 K N 0.022 120.441 120.400 0.031 0.000 2.262 156 K HA 0.113 4.433 4.320 0.000 0.000 0.200 156 K C 1.231 177.823 176.600 -0.013 0.000 1.058 156 K CA 0.247 56.544 56.287 0.017 0.000 0.974 156 K CB 0.536 33.045 32.500 0.015 0.000 0.910 156 K HN 0.475 nan 8.250 nan 0.000 0.484 161 P HA 0.160 nan 4.420 nan 0.000 0.251 161 P C 0.230 177.346 177.300 -0.306 0.000 1.223 161 P CA 0.475 63.485 63.100 -0.150 0.000 0.796 161 P CB 0.532 32.147 31.700 -0.143 0.000 1.068 162 R N -1.871 118.438 120.500 -0.319 0.000 2.198 162 R HA -0.157 4.183 4.340 0.000 0.000 0.155 162 R C 0.916 176.908 176.300 -0.514 0.000 0.877 162 R CA 1.753 57.564 56.100 -0.482 0.000 1.870 162 R CB -2.383 27.386 30.300 -0.884 0.000 0.812 162 R HN 0.511 nan 8.270 nan 0.000 0.662 163 G N -1.570 106.881 108.800 -0.580 0.000 2.336 163 G HA2 0.353 4.313 3.960 0.000 0.000 0.300 163 G HA3 0.353 4.313 3.960 0.000 0.000 0.300 163 G C -1.340 173.501 174.900 -0.098 0.000 1.375 163 G CA -0.544 44.384 45.100 -0.286 0.000 0.885 163 G HN 0.077 nan 8.290 nan 0.000 0.599 164 Y N -1.238 119.287 120.300 0.375 0.000 2.300 164 Y HA 0.504 5.054 4.550 0.000 0.000 0.328 164 Y C 0.971 176.992 175.900 0.202 0.000 1.270 164 Y CA -0.151 58.153 58.100 0.339 0.000 1.352 164 Y CB 1.814 40.535 38.460 0.436 0.000 1.286 164 Y HN 0.604 nan 8.280 nan 0.000 0.536 165 C N 5.538 124.959 119.300 0.202 0.000 2.814 165 C HA 0.435 4.895 4.460 0.000 0.000 0.269 165 C C -0.532 174.292 174.990 -0.278 0.000 1.090 165 C CA -1.052 57.831 59.018 -0.224 0.000 1.492 165 C CB -1.750 25.835 27.740 -0.259 0.000 1.825 165 C HN 0.701 nan 8.230 nan 0.000 0.442 166 L N 4.660 125.620 121.223 -0.437 0.000 2.483 166 L HA 0.320 4.660 4.340 0.000 0.000 0.276 166 L C 0.168 176.876 176.870 -0.270 0.000 1.213 166 L CA 0.696 55.328 54.840 -0.347 0.000 0.843 166 L CB 0.599 42.410 42.059 -0.413 0.000 1.107 166 L HN 0.585 nan 8.230 nan 0.000 0.487 167 I N 4.279 124.762 120.570 -0.145 0.000 2.719 167 I HA 0.252 4.422 4.170 0.000 0.000 0.275 167 I C -0.291 175.776 176.117 -0.083 0.000 1.228 167 I CA -0.170 61.062 61.300 -0.115 0.000 1.035 167 I CB 1.285 39.233 38.000 -0.086 0.000 1.286 167 I HN 0.442 nan 8.210 nan 0.000 0.531 168 I N 3.967 124.498 120.570 -0.066 0.000 2.347 168 I HA 0.059 4.229 4.170 0.000 0.000 0.294 168 I C 0.320 176.427 176.117 -0.017 0.000 1.090 168 I CA 0.167 61.444 61.300 -0.039 0.000 1.314 168 I CB 0.259 38.236 38.000 -0.039 0.000 1.423 168 I HN 0.471 nan 8.210 nan 0.000 0.503 169 N N 6.535 125.221 118.700 -0.023 0.000 2.621 169 N HA 0.210 4.950 4.740 0.000 0.000 0.237 169 N C -0.950 174.643 175.510 0.138 0.000 0.997 169 N CA -0.575 52.517 53.050 0.069 0.000 0.918 169 N CB 0.487 39.037 38.487 0.105 0.000 1.122 169 N HN 0.313 nan 8.380 nan 0.000 0.510 170 N N 1.615 120.402 118.700 0.145 0.000 2.472 170 N HA 0.156 4.896 4.740 0.000 0.000 0.277 170 N C 0.093 175.798 175.510 0.325 0.000 1.081 170 N CA -0.087 53.050 53.050 0.145 0.000 0.973 170 N CB 1.383 39.919 38.487 0.081 0.000 1.105 170 N HN 0.796 nan 8.380 nan 0.000 0.470 171 H N 0.698 119.864 119.070 0.159 0.000 2.006 171 H HA 0.201 4.757 4.556 0.000 0.000 0.189 171 H C -0.206 175.278 175.328 0.260 0.000 0.887 171 H CA -0.206 55.988 56.048 0.244 0.000 0.958 171 H CB 0.324 30.196 29.762 0.184 0.000 1.163 171 H HN 0.373 nan 8.280 nan 0.000 0.364 172 N N 1.339 120.252 118.700 0.355 0.000 2.421 172 N HA -0.021 4.719 4.740 0.000 0.000 0.260 172 N C -1.159 174.357 175.510 0.011 0.000 1.173 172 N CA 0.024 53.218 53.050 0.240 0.000 0.960 172 N CB -0.219 38.357 38.487 0.149 0.000 1.273 172 N HN 0.290 nan 8.380 nan 0.000 0.497 173 F N 1.606 121.570 119.950 0.023 0.000 2.974 173 F HA 0.300 4.828 4.527 0.000 0.000 0.292 173 F C 1.143 176.955 175.800 0.020 0.000 1.209 173 F CA -0.611 57.395 58.000 0.010 0.000 1.366 173 F CB -0.073 38.923 39.000 -0.006 0.000 1.033 173 F HN 0.410 nan 8.300 nan 0.000 0.516 174 A N 0.504 123.388 122.820 0.107 0.000 2.544 174 A HA 0.257 4.577 4.320 0.000 0.000 0.301 174 A C 1.351 178.967 177.584 0.053 0.000 1.368 174 A CA 0.128 52.213 52.037 0.080 0.000 1.045 174 A CB -0.404 18.632 19.000 0.061 0.000 1.129 174 A HN 0.423 nan 8.150 nan 0.000 0.540 175 S N 2.279 117.964 115.700 -0.025 0.000 2.894 175 S HA 0.068 4.538 4.470 0.000 0.000 0.231 175 S C 0.383 174.952 174.600 -0.051 0.000 0.971 175 S CA -0.160 58.024 58.200 -0.027 0.000 1.005 175 S CB -1.440 61.744 63.200 -0.027 0.000 0.799 175 S HN 0.606 nan 8.310 nan 0.000 0.527 176 I N 0.946 121.477 120.570 -0.065 0.000 2.598 176 I HA 0.260 4.430 4.170 0.000 0.000 0.284 176 I C 0.876 176.983 176.117 -0.018 0.000 1.140 176 I CA -0.396 60.834 61.300 -0.118 0.000 1.420 176 I CB 0.011 37.932 38.000 -0.131 0.000 1.387 176 I HN 0.020 nan 8.210 nan 0.000 0.553 177 R N 3.667 124.150 120.500 -0.028 0.000 2.641 177 R HA 0.151 4.491 4.340 0.000 0.000 0.269 177 R C -0.369 175.962 176.300 0.051 0.000 1.074 177 R CA -0.588 55.524 56.100 0.021 0.000 1.133 177 R CB 0.444 30.740 30.300 -0.007 0.000 1.029 177 R HN 0.610 nan 8.270 nan 0.000 0.488 178 D N 2.002 122.401 120.400 -0.001 0.000 2.390 178 D HA 0.014 4.654 4.640 0.000 0.000 0.249 178 D C 0.149 176.281 176.300 -0.280 0.000 1.144 178 D CA 0.219 54.157 54.000 -0.104 0.000 0.880 178 D CB 0.751 41.497 40.800 -0.090 0.000 1.182 178 D HN 0.162 nan 8.370 nan 0.000 0.451 179 R N 2.673 122.930 120.500 -0.406 0.000 4.113 179 R HA 0.030 4.370 4.340 0.000 0.000 0.179 179 R C -0.191 175.958 176.300 -0.252 0.000 1.781 179 R CA -0.137 55.778 56.100 -0.307 0.000 1.402 179 R CB -0.784 29.355 30.300 -0.268 0.000 1.375 179 R HN 0.274 nan 8.270 nan 0.000 0.786 180 N N 0.126 118.734 118.700 -0.153 0.000 2.454 180 N HA 0.103 4.843 4.740 0.000 0.000 0.260 180 N C 1.139 176.624 175.510 -0.042 0.000 1.218 180 N CA 0.979 54.086 53.050 0.096 0.000 0.904 180 N CB 1.007 39.577 38.487 0.138 0.000 1.065 180 N HN 0.540 nan 8.380 nan 0.000 0.462 181 G N 0.450 109.065 108.800 -0.308 0.000 2.428 181 G HA2 -0.304 3.656 3.960 0.000 0.000 0.199 181 G HA3 -0.304 3.656 3.960 0.000 0.000 0.199 181 G C 1.144 175.764 174.900 -0.466 0.000 1.005 181 G CA 0.258 45.106 45.100 -0.419 0.000 0.671 181 G HN 0.550 nan 8.290 nan 0.000 0.485 182 T N 1.711 116.115 114.554 -0.250 0.000 2.720 182 T HA -0.159 4.191 4.350 0.000 0.000 0.268 182 T C 2.036 176.730 174.700 -0.010 0.000 1.037 182 T CA 2.114 64.186 62.100 -0.047 0.000 1.144 182 T CB -0.847 68.101 68.868 0.134 0.000 0.864 182 T HN 0.737 nan 8.240 nan 0.000 0.444 183 H N 2.310 121.450 119.070 0.116 0.000 2.297 183 H HA -0.116 4.440 4.556 0.000 0.000 0.289 183 H C 2.226 177.586 175.328 0.053 0.000 1.105 183 H CA 1.433 57.521 56.048 0.068 0.000 1.219 183 H CB -1.328 28.449 29.762 0.025 0.000 1.351 183 H HN 0.247 nan 8.280 nan 0.000 0.481 184 L N 1.455 122.668 121.223 -0.016 0.000 2.043 184 L HA -0.160 4.180 4.340 0.000 0.000 0.212 184 L C 2.227 179.091 176.870 -0.011 0.000 1.075 184 L CA 1.655 56.487 54.840 -0.013 0.000 0.752 184 L CB -0.984 41.035 42.059 -0.067 0.000 0.891 184 L HN 0.179 nan 8.230 nan 0.000 0.432 185 D N -0.625 119.760 120.400 -0.025 0.000 2.097 185 D HA -0.128 4.512 4.640 0.000 0.000 0.195 185 D C 2.236 178.546 176.300 0.017 0.000 0.989 185 D CA 1.529 55.520 54.000 -0.014 0.000 0.827 185 D CB -0.115 40.677 40.800 -0.013 0.000 0.966 185 D HN 0.301 nan 8.370 nan 0.000 0.456 186 A N 0.694 123.545 122.820 0.052 0.000 1.902 186 A HA -0.017 4.303 4.320 0.000 0.000 0.217 186 A C 2.330 179.955 177.584 0.069 0.000 1.181 186 A CA 2.162 54.244 52.037 0.075 0.000 0.623 186 A CB -1.127 17.954 19.000 0.133 0.000 0.818 186 A HN 0.299 nan 8.150 nan 0.000 0.443 187 G N -0.300 108.540 108.800 0.066 0.000 2.511 187 G HA2 -0.066 3.894 3.960 0.000 0.000 0.216 187 G HA3 -0.066 3.894 3.960 0.000 0.000 0.216 187 G C 1.844 176.760 174.900 0.027 0.000 1.218 187 G CA 1.913 47.043 45.100 0.051 0.000 0.788 187 G HN 0.891 nan 8.290 nan 0.000 0.560 188 A N 0.270 123.093 122.820 0.005 0.000 1.903 188 A HA -0.093 4.227 4.320 0.000 0.000 0.219 188 A C 2.428 179.993 177.584 -0.032 0.000 1.191 188 A CA 1.935 53.955 52.037 -0.029 0.000 0.638 188 A CB -0.558 18.413 19.000 -0.047 0.000 0.823 188 A HN 0.316 nan 8.150 nan 0.000 0.451 189 L N -0.522 120.709 121.223 0.013 0.000 1.989 189 L HA -0.139 4.201 4.340 0.000 0.000 0.211 189 L C 2.750 179.715 176.870 0.158 0.000 1.071 189 L CA 2.473 57.377 54.840 0.106 0.000 0.749 189 L CB -1.845 40.284 42.059 0.116 0.000 0.890 189 L HN 0.422 nan 8.230 nan 0.000 0.431 190 T N -0.561 114.055 114.554 0.104 0.000 2.570 190 T HA -0.249 4.101 4.350 0.000 0.000 0.266 190 T C 1.780 176.533 174.700 0.088 0.000 1.071 190 T CA 2.442 64.604 62.100 0.104 0.000 1.172 190 T CB -0.323 68.590 68.868 0.075 0.000 0.864 190 T HN 0.451 nan 8.240 nan 0.000 0.421 191 T N 2.056 116.632 114.554 0.036 0.000 2.555 191 T HA -0.197 4.153 4.350 0.000 0.000 0.264 191 T C 2.359 177.036 174.700 -0.038 0.000 1.083 191 T CA 2.551 64.655 62.100 0.005 0.000 1.179 191 T CB -1.324 67.533 68.868 -0.018 0.000 0.863 191 T HN 0.735 nan 8.240 nan 0.000 0.412 192 T N 0.612 115.090 114.554 -0.128 0.000 2.721 192 T HA -0.183 4.167 4.350 0.000 0.000 0.268 192 T C 1.720 176.198 174.700 -0.369 0.000 1.038 192 T CA 1.528 63.455 62.100 -0.288 0.000 1.145 192 T CB -1.006 67.596 68.868 -0.443 0.000 0.858 192 T HN 0.398 nan 8.240 nan 0.000 0.459 193 F N 1.113 121.021 119.950 -0.070 0.000 2.512 193 F HA 0.287 4.814 4.527 0.000 0.000 0.296 193 F C 2.704 178.549 175.800 0.076 0.000 1.110 193 F CA 0.430 58.393 58.000 -0.062 0.000 1.446 193 F CB -0.071 38.835 39.000 -0.157 0.000 1.092 193 F HN 0.190 nan 8.300 nan 0.000 0.554 194 E N 0.707 121.022 120.200 0.191 0.000 2.028 194 E HA -0.203 4.147 4.350 0.000 0.000 0.191 194 E C 1.883 178.558 176.600 0.125 0.000 0.988 194 E CA 1.403 57.909 56.400 0.177 0.000 0.799 194 E CB -0.051 29.721 29.700 0.120 0.000 0.755 194 E HN 0.431 nan 8.360 nan 0.000 0.447 195 E N 0.141 120.358 120.200 0.027 0.000 2.331 195 E HA -0.180 4.170 4.350 0.000 0.000 0.199 195 E C 1.543 177.996 176.600 -0.245 0.000 1.008 195 E CA 0.515 56.882 56.400 -0.056 0.000 0.843 195 E CB -0.032 29.622 29.700 -0.076 0.000 0.761 195 E HN 0.326 nan 8.360 nan 0.000 0.507 196 L N 0.631 121.776 121.223 -0.130 0.000 2.653 196 L HA 0.074 4.414 4.340 0.000 0.000 0.231 196 L C -0.396 176.455 176.870 -0.031 0.000 1.153 196 L CA -0.189 54.567 54.840 -0.140 0.000 0.933 196 L CB -0.195 41.926 42.059 0.105 0.000 1.175 196 L HN 0.197 nan 8.230 nan 0.000 0.473 197 H N -2.448 116.742 119.070 0.200 0.000 2.880 197 H HA -0.165 4.391 4.556 0.000 0.000 0.304 197 H C -0.570 174.769 175.328 0.019 0.000 1.259 197 H CA 0.472 56.576 56.048 0.094 0.000 1.153 197 H CB -2.429 27.341 29.762 0.013 0.000 1.395 197 H HN 0.123 nan 8.280 nan 0.000 0.420 198 F N 0.202 120.254 119.950 0.170 0.000 2.507 198 F HA 0.347 4.875 4.527 0.000 0.000 0.327 198 F C 0.906 176.788 175.800 0.136 0.000 1.068 198 F CA -0.601 57.479 58.000 0.133 0.000 0.965 198 F CB 1.536 40.620 39.000 0.139 0.000 1.192 198 F HN 0.027 nan 8.300 nan 0.000 0.476 199 E N 4.043 124.412 120.200 0.281 0.000 2.014 199 E HA 0.243 4.593 4.350 0.000 0.000 0.275 199 E C -0.662 176.135 176.600 0.328 0.000 0.997 199 E CA -0.629 55.946 56.400 0.293 0.000 0.804 199 E CB 0.445 30.340 29.700 0.324 0.000 1.090 199 E HN 0.303 nan 8.360 nan 0.000 0.401 200 I N 3.485 124.190 120.570 0.226 0.000 2.752 200 I HA 0.028 4.198 4.170 0.000 0.000 0.287 200 I C 0.476 176.651 176.117 0.098 0.000 1.188 200 I CA 0.389 61.773 61.300 0.139 0.000 1.427 200 I CB -0.006 38.057 38.000 0.106 0.000 1.365 200 I HN 0.315 nan 8.210 nan 0.000 0.585 201 K N 5.850 126.266 120.400 0.026 0.000 2.814 201 K HA 0.399 4.719 4.320 0.000 0.000 0.205 201 K C -2.619 173.927 176.600 -0.091 0.000 1.093 201 K CA -1.566 54.712 56.287 -0.016 0.000 1.035 201 K CB 1.566 34.080 32.500 0.024 0.000 1.220 201 K HN 0.257 nan 8.250 nan 0.000 0.576 202 P HA 0.222 nan 4.420 nan 0.000 0.272 202 P C -0.619 176.331 177.300 -0.583 0.000 1.230 202 P CA 0.071 63.011 63.100 -0.266 0.000 0.788 202 P CB 0.791 32.408 31.700 -0.138 0.000 0.949 203 H N 0.112 118.899 119.070 -0.471 0.000 3.085 203 H HA 0.322 4.878 4.556 0.000 0.000 0.356 203 H C -0.521 174.436 175.328 -0.618 0.000 1.178 203 H CA -0.286 55.541 56.048 -0.368 0.000 1.214 203 H CB 1.582 31.252 29.762 -0.154 0.000 1.881 203 H HN 0.610 nan 8.280 nan 0.000 0.538 204 H N 1.256 120.389 119.070 0.104 0.000 2.690 204 H HA 0.097 4.653 4.556 0.000 0.000 0.368 204 H C -0.440 174.906 175.328 0.031 0.000 1.150 204 H CA -0.599 55.483 56.048 0.057 0.000 1.174 204 H CB 1.783 31.558 29.762 0.023 0.000 1.684 204 H HN 0.633 nan 8.280 nan 0.000 0.538 205 D N 1.064 121.535 120.400 0.118 0.000 2.890 205 D HA -0.149 4.491 4.640 0.000 0.000 0.226 205 D C -0.396 175.880 176.300 -0.039 0.000 1.207 205 D CA 0.618 54.614 54.000 -0.007 0.000 0.764 205 D CB -1.515 39.286 40.800 0.002 0.000 0.948 205 D HN 0.378 nan 8.370 nan 0.000 0.404 206 C N 1.113 120.383 119.300 -0.050 0.000 2.295 206 C HA 0.544 5.004 4.460 0.000 0.000 0.331 206 C C 1.523 176.473 174.990 -0.068 0.000 1.280 206 C CA -0.909 58.084 59.018 -0.042 0.000 1.746 206 C CB 0.630 28.351 27.740 -0.031 0.000 2.328 206 C HN 0.579 nan 8.230 nan 0.000 0.521 207 T N 0.153 114.681 114.554 -0.043 0.000 2.734 207 T HA 0.158 4.509 4.350 0.000 0.000 0.314 207 T C 1.285 175.983 174.700 -0.004 0.000 1.057 207 T CA -0.323 61.763 62.100 -0.023 0.000 1.047 207 T CB 0.433 69.303 68.868 0.004 0.000 0.991 207 T HN 0.400 nan 8.240 nan 0.000 0.540 208 V N 0.954 120.886 119.914 0.030 0.000 2.287 208 V HA -0.149 3.971 4.120 0.000 0.000 0.248 208 V C 2.885 179.015 176.094 0.061 0.000 1.053 208 V CA 2.444 64.754 62.300 0.017 0.000 1.027 208 V CB -1.061 30.820 31.823 0.097 0.000 0.646 208 V HN 1.069 nan 8.190 nan 0.000 0.447 209 E N -0.403 119.874 120.200 0.128 0.000 2.085 209 E HA -0.322 4.028 4.350 0.000 0.000 0.194 209 E C 2.270 178.939 176.600 0.115 0.000 0.994 209 E CA 1.823 58.324 56.400 0.168 0.000 0.801 209 E CB -0.103 29.661 29.700 0.107 0.000 0.743 209 E HN 0.667 nan 8.360 nan 0.000 0.453 210 Q N 0.099 119.929 119.800 0.050 0.000 2.135 210 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 210 Q C 2.287 178.282 176.000 -0.010 0.000 0.981 210 Q CA 1.712 57.526 55.803 0.019 0.000 0.856 210 Q CB -0.047 28.692 28.738 0.002 0.000 0.902 210 Q HN 0.447 nan 8.270 nan 0.000 0.425 211 I N -0.656 119.886 120.570 -0.048 0.000 2.179 211 I HA -0.302 3.868 4.170 0.000 0.000 0.242 211 I C 1.714 177.792 176.117 -0.064 0.000 1.088 211 I CA 1.542 62.774 61.300 -0.113 0.000 1.357 211 I CB -0.679 37.188 38.000 -0.221 0.000 1.051 211 I HN 0.301 nan 8.210 nan 0.000 0.409 212 Y N 1.182 121.499 120.300 0.028 0.000 2.163 212 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 212 Y C 2.759 178.668 175.900 0.015 0.000 1.136 212 Y CA 1.277 59.393 58.100 0.028 0.000 1.147 212 Y CB -0.242 38.228 38.460 0.016 0.000 0.987 212 Y HN 0.145 nan 8.280 nan 0.000 0.509 213 E N 0.533 120.835 120.200 0.170 0.000 2.070 213 E HA -0.255 4.095 4.350 0.000 0.000 0.197 213 E C 2.002 178.639 176.600 0.062 0.000 1.004 213 E CA 1.889 58.339 56.400 0.083 0.000 0.805 213 E CB -0.275 29.455 29.700 0.051 0.000 0.744 213 E HN 0.446 nan 8.360 nan 0.000 0.451 214 I N 0.470 121.062 120.570 0.037 0.000 2.179 214 I HA -0.296 3.874 4.170 0.000 0.000 0.242 214 I C 2.305 178.551 176.117 0.216 0.000 1.088 214 I CA 0.950 62.271 61.300 0.036 0.000 1.357 214 I CB -0.267 37.633 38.000 -0.167 0.000 1.051 214 I HN 0.185 nan 8.210 nan 0.000 0.409 215 L N 0.636 121.990 121.223 0.219 0.000 2.093 215 L HA -0.213 4.127 4.340 0.000 0.000 0.208 215 L C 2.614 179.579 176.870 0.159 0.000 1.085 215 L CA 1.301 56.354 54.840 0.354 0.000 0.755 215 L CB -0.587 41.697 42.059 0.375 0.000 0.904 215 L HN 0.236 nan 8.230 nan 0.000 0.435 216 K N 0.899 121.347 120.400 0.080 0.000 2.152 216 K HA -0.193 4.127 4.320 0.000 0.000 0.206 216 K C 1.988 178.566 176.600 -0.037 0.000 1.048 216 K CA 1.274 57.547 56.287 -0.023 0.000 0.933 216 K CB -0.046 32.451 32.500 -0.005 0.000 0.721 216 K HN 0.228 nan 8.250 nan 0.000 0.447 217 I N -0.011 120.562 120.570 0.005 0.000 2.090 217 I HA -0.293 3.877 4.170 0.000 0.000 0.236 217 I C 1.781 177.810 176.117 -0.146 0.000 1.064 217 I CA 1.473 62.707 61.300 -0.110 0.000 1.324 217 I CB -0.427 37.452 38.000 -0.202 0.000 1.044 217 I HN 0.178 nan 8.210 nan 0.000 0.399 218 Y N 0.511 120.855 120.300 0.073 0.000 2.483 218 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 218 Y C 2.636 178.633 175.900 0.161 0.000 1.143 218 Y CA 0.986 59.196 58.100 0.183 0.000 1.289 218 Y CB -0.398 38.251 38.460 0.315 0.000 0.983 218 Y HN 0.290 nan 8.280 nan 0.000 0.556 219 Q N 0.431 120.210 119.800 -0.034 0.000 2.230 219 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 219 Q C 1.594 177.505 176.000 -0.148 0.000 0.963 219 Q CA 1.164 56.723 55.803 -0.406 0.000 0.866 219 Q CB -0.057 28.326 28.738 -0.592 0.000 0.931 219 Q HN 0.550 nan 8.270 nan 0.000 0.452 220 L N -0.057 121.117 121.223 -0.081 0.000 2.585 220 L HA 0.173 4.513 4.340 0.000 0.000 0.226 220 L C 1.275 178.123 176.870 -0.037 0.000 1.113 220 L CA -0.261 54.542 54.840 -0.062 0.000 0.876 220 L CB 0.099 42.111 42.059 -0.078 0.000 1.072 220 L HN 0.155 nan 8.230 nan 0.000 0.468 221 M N -0.082 119.501 119.600 -0.028 0.000 2.167 221 M HA 0.012 4.492 4.480 0.000 0.000 0.300 221 M C 0.133 176.405 176.300 -0.047 0.000 1.171 221 M CA 0.506 55.746 55.300 -0.099 0.000 1.171 221 M CB 0.396 32.843 32.600 -0.255 0.000 1.396 221 M HN -0.067 nan 8.290 nan 0.000 0.466 225 S N 1.145 116.887 115.700 0.070 0.000 2.392 225 S HA -0.147 4.323 4.470 0.000 0.000 0.232 225 S C 1.783 176.394 174.600 0.018 0.000 1.041 225 S CA 1.557 59.782 58.200 0.041 0.000 1.026 225 S CB 0.003 63.216 63.200 0.022 0.000 0.845 225 S HN 0.400 nan 8.310 nan 0.000 0.465 226 N N 0.042 118.738 118.700 -0.007 0.000 2.336 226 N HA 0.170 4.910 4.740 0.000 0.000 0.189 226 N C -0.145 175.338 175.510 -0.046 0.000 1.113 226 N CA 0.341 53.375 53.050 -0.027 0.000 0.858 226 N CB 0.008 38.471 38.487 -0.040 0.000 0.970 226 N HN 0.307 nan 8.380 nan 0.000 0.471 227 M N -0.036 119.545 119.600 -0.031 0.000 2.291 227 M HA 0.171 4.651 4.480 0.000 0.000 0.324 227 M C 0.594 176.885 176.300 -0.014 0.000 1.148 227 M CA -0.033 55.238 55.300 -0.048 0.000 1.104 227 M CB 0.809 33.415 32.600 0.010 0.000 1.483 227 M HN -0.160 nan 8.290 nan 0.000 0.467 228 D N -0.260 120.113 120.400 -0.045 0.000 2.454 228 D HA 0.181 4.821 4.640 0.000 0.000 0.214 228 D C -0.154 176.145 176.300 -0.003 0.000 1.088 228 D CA 0.393 54.382 54.000 -0.018 0.000 0.855 228 D CB 0.951 41.735 40.800 -0.026 0.000 1.025 228 D HN 0.625 nan 8.370 nan 0.000 0.502 229 C N -0.361 118.950 119.300 0.019 0.000 3.306 229 C HA 0.700 5.160 4.460 0.000 0.000 0.335 229 C C -2.170 172.958 174.990 0.229 0.000 1.382 229 C CA -0.974 58.101 59.018 0.095 0.000 1.254 229 C CB 0.726 28.580 27.740 0.189 0.000 1.555 229 C HN 0.029 nan 8.230 nan 0.000 0.463 230 F N 3.385 123.330 119.950 -0.008 0.000 2.574 230 F HA 0.848 5.375 4.527 0.000 0.000 0.313 230 F C -1.259 174.375 175.800 -0.277 0.000 1.130 230 F CA -1.041 56.912 58.000 -0.078 0.000 0.936 230 F CB 1.224 40.081 39.000 -0.237 0.000 1.219 230 F HN 0.626 nan 8.300 nan 0.000 0.445 231 I N 5.982 125.919 120.570 -1.055 0.000 2.498 231 I HA 0.406 4.577 4.170 0.000 0.000 0.290 231 I C -1.255 173.938 176.117 -1.541 0.000 1.032 231 I CA -0.909 59.653 61.300 -1.230 0.000 1.073 231 I CB 1.908 39.277 38.000 -1.051 0.000 1.251 231 I HN 0.751 nan 8.210 nan 0.000 0.426 232 C N 6.798 125.183 119.300 -1.525 0.000 2.364 232 C HA 0.694 5.154 4.460 0.000 0.000 0.324 232 C C -0.172 174.412 174.990 -0.677 0.000 1.234 232 C CA -0.386 57.917 59.018 -1.190 0.000 1.417 232 C CB -0.421 26.450 27.740 -1.449 0.000 2.101 232 C HN 0.909 nan 8.230 nan 0.000 0.466 233 C N 6.423 125.488 119.300 -0.391 0.000 2.355 233 C HA 0.705 5.165 4.460 0.000 0.000 0.332 233 C C -0.212 174.731 174.990 -0.080 0.000 1.255 233 C CA -0.565 58.365 59.018 -0.146 0.000 1.792 233 C CB 0.108 27.790 27.740 -0.098 0.000 2.300 233 C HN 0.807 nan 8.230 nan 0.000 0.515 234 I N 3.448 124.019 120.570 0.001 0.000 2.478 234 I HA 0.440 4.611 4.170 0.000 0.000 0.287 234 I C -0.906 175.241 176.117 0.051 0.000 1.042 234 I CA -0.343 60.971 61.300 0.023 0.000 1.067 234 I CB 1.281 39.306 38.000 0.041 0.000 1.233 234 I HN 0.448 nan 8.210 nan 0.000 0.431 235 L N 5.579 126.836 121.223 0.056 0.000 2.342 235 L HA 0.729 5.069 4.340 0.000 0.000 0.276 235 L C -0.211 176.720 176.870 0.102 0.000 0.997 235 L CA -0.248 54.632 54.840 0.068 0.000 0.838 235 L CB 1.549 43.643 42.059 0.059 0.000 1.224 235 L HN 0.684 nan 8.230 nan 0.000 0.416 236 S N 0.451 116.215 115.700 0.107 0.000 2.656 236 S HA 0.478 4.948 4.470 0.000 0.000 0.265 236 S C -1.085 173.575 174.600 0.100 0.000 1.132 236 S CA -0.700 57.598 58.200 0.164 0.000 0.819 236 S CB 1.203 64.584 63.200 0.301 0.000 1.119 236 S HN 0.615 nan 8.310 nan 0.000 0.476 237 H N 0.017 119.118 119.070 0.052 0.000 2.548 237 H HA 0.751 5.307 4.556 0.000 0.000 0.366 237 H C 0.835 176.308 175.328 0.241 0.000 1.433 237 H CA 0.758 56.799 56.048 -0.012 0.000 1.443 237 H CB 0.664 30.267 29.762 -0.265 0.000 1.594 237 H HN 1.042 nan 8.280 nan 0.000 0.608 238 G N -0.614 108.442 108.800 0.426 0.000 2.441 238 G HA2 0.334 4.294 3.960 0.000 0.000 0.294 238 G HA3 0.334 4.294 3.960 0.000 0.000 0.294 238 G C -1.447 173.530 174.900 0.128 0.000 1.393 238 G CA -0.416 44.810 45.100 0.211 0.000 0.796 238 G HN 0.529 nan 8.290 nan 0.000 0.494 239 D N -0.930 119.445 120.400 -0.043 0.000 2.812 239 D HA 0.303 4.943 4.640 0.000 0.000 0.318 239 D C -0.231 176.041 176.300 -0.047 0.000 1.234 239 D CA -0.548 53.442 54.000 -0.018 0.000 0.989 239 D CB 1.483 42.282 40.800 -0.002 0.000 1.442 239 D HN 0.628 nan 8.370 nan 0.000 0.537 240 K N 0.536 120.917 120.400 -0.031 0.000 2.323 240 K HA 0.185 4.505 4.320 0.000 0.000 0.262 240 K C 0.795 177.372 176.600 -0.038 0.000 1.238 240 K CA 0.783 57.053 56.287 -0.029 0.000 1.249 240 K CB -1.066 31.422 32.500 -0.021 0.000 0.805 240 K HN 0.599 nan 8.250 nan 0.000 0.489 241 G N 3.172 111.954 108.800 -0.030 0.000 2.258 241 G HA2 -0.289 3.671 3.960 0.000 0.000 0.274 241 G HA3 -0.289 3.671 3.960 0.000 0.000 0.274 241 G C 0.006 174.885 174.900 -0.035 0.000 1.021 241 G CA 0.828 45.914 45.100 -0.023 0.000 0.798 241 G HN 0.964 nan 8.290 nan 0.000 0.507 242 I N -3.987 116.538 120.570 -0.074 0.000 2.994 242 I HA 0.880 5.050 4.170 0.000 0.000 0.306 242 I C -0.792 175.233 176.117 -0.152 0.000 1.195 242 I CA -1.970 59.257 61.300 -0.122 0.000 1.001 242 I CB 1.652 39.528 38.000 -0.208 0.000 1.244 242 I HN -0.112 nan 8.210 nan 0.000 0.437 243 I N 2.796 123.281 120.570 -0.142 0.000 2.797 243 I HA 0.486 4.656 4.170 0.000 0.000 0.307 243 I C -1.151 174.903 176.117 -0.105 0.000 1.033 243 I CA -1.070 60.189 61.300 -0.068 0.000 1.071 243 I CB 1.842 39.840 38.000 -0.002 0.000 1.255 243 I HN 0.501 nan 8.210 nan 0.000 0.445 244 Y N 2.551 122.935 120.300 0.140 0.000 2.331 244 Y HA 0.578 5.128 4.550 0.000 0.000 0.338 244 Y C 0.953 176.971 175.900 0.197 0.000 0.992 244 Y CA -0.663 57.556 58.100 0.198 0.000 1.121 244 Y CB 1.680 40.324 38.460 0.307 0.000 1.184 244 Y HN 0.673 nan 8.280 nan 0.000 0.469 245 G N 0.763 109.754 108.800 0.320 0.000 2.606 245 G HA2 0.014 3.975 3.960 0.000 0.000 0.252 245 G HA3 0.014 3.975 3.960 0.000 0.000 0.252 245 G C 0.857 175.779 174.900 0.037 0.000 1.206 245 G CA -0.358 44.817 45.100 0.125 0.000 0.861 245 G HN 0.648 nan 8.290 nan 0.000 0.561 246 T N -0.584 113.836 114.554 -0.223 0.000 3.155 246 T HA -0.060 4.290 4.350 0.000 0.000 0.264 246 T C 1.375 175.895 174.700 -0.301 0.000 1.160 246 T CA 1.514 63.245 62.100 -0.616 0.000 1.075 246 T CB -0.264 68.296 68.868 -0.513 0.000 0.921 246 T HN 0.660 nan 8.240 nan 0.000 0.533 247 D N -0.843 119.513 120.400 -0.075 0.000 2.433 247 D HA 0.349 4.989 4.640 0.000 0.000 0.211 247 D C 1.037 177.381 176.300 0.073 0.000 1.114 247 D CA 0.366 54.368 54.000 0.004 0.000 0.837 247 D CB -0.180 40.631 40.800 0.018 0.000 0.984 247 D HN 0.450 nan 8.370 nan 0.000 0.505 255 E N -0.127 120.170 120.200 0.161 0.000 2.312 255 E HA 0.932 5.282 4.350 0.000 0.000 0.267 255 E C -1.106 175.509 176.600 0.025 0.000 0.894 255 E CA -1.284 55.122 56.400 0.009 0.000 0.773 255 E CB 2.351 31.944 29.700 -0.179 0.000 1.241 255 E HN 0.488 nan 8.360 nan 0.000 0.432 256 A N 2.574 125.373 122.820 -0.035 0.000 2.385 256 A HA 0.531 4.851 4.320 0.000 0.000 0.290 256 A C -2.686 174.901 177.584 0.004 0.000 1.094 256 A CA -1.780 50.269 52.037 0.020 0.000 0.729 256 A CB 0.953 19.865 19.000 -0.146 0.000 1.194 256 A HN 0.405 nan 8.150 nan 0.000 0.442 257 P HA 0.032 nan 4.420 nan 0.000 0.266 257 P C 1.133 178.471 177.300 0.063 0.000 1.195 257 P CA -0.221 62.914 63.100 0.059 0.000 0.768 257 P CB 0.471 32.237 31.700 0.110 0.000 0.838 258 I N 1.663 122.256 120.570 0.038 0.000 2.264 258 I HA -0.271 3.899 4.170 0.000 0.000 0.248 258 I C 1.995 178.122 176.117 0.016 0.000 1.111 258 I CA 2.031 63.340 61.300 0.014 0.000 1.382 258 I CB -1.249 36.754 38.000 0.005 0.000 1.060 258 I HN 0.449 nan 8.210 nan 0.000 0.418 259 Y N 2.377 122.649 120.300 -0.046 0.000 2.207 259 Y HA -0.236 4.314 4.550 0.000 0.000 0.287 259 Y C 2.569 178.462 175.900 -0.010 0.000 1.156 259 Y CA 1.669 59.740 58.100 -0.048 0.000 1.182 259 Y CB -0.048 38.393 38.460 -0.031 0.000 0.979 259 Y HN 0.164 nan 8.280 nan 0.000 0.521 260 E N 0.347 120.595 120.200 0.080 0.000 2.051 260 E HA -0.200 4.150 4.350 0.000 0.000 0.192 260 E C 2.280 178.922 176.600 0.070 0.000 0.991 260 E CA 1.743 58.198 56.400 0.092 0.000 0.799 260 E CB -0.582 29.302 29.700 0.307 0.000 0.748 260 E HN 0.555 nan 8.360 nan 0.000 0.449 261 L N 0.175 121.444 121.223 0.076 0.000 2.027 261 L HA -0.117 4.223 4.340 0.000 0.000 0.206 261 L C 2.699 179.593 176.870 0.040 0.000 1.074 261 L CA 1.393 56.305 54.840 0.120 0.000 0.745 261 L CB -1.046 41.064 42.059 0.086 0.000 0.898 261 L HN 0.082 nan 8.230 nan 0.000 0.433 262 T N -0.100 114.278 114.554 -0.294 0.000 2.684 262 T HA -0.177 4.173 4.350 0.000 0.000 0.267 262 T C 2.009 176.483 174.700 -0.378 0.000 1.036 262 T CA 1.884 63.578 62.100 -0.678 0.000 1.148 262 T CB -0.205 68.263 68.868 -0.666 0.000 0.863 262 T HN 0.547 nan 8.240 nan 0.000 0.436 263 S N 0.320 115.740 115.700 -0.467 0.000 2.595 263 S HA -0.025 4.445 4.470 0.000 0.000 0.235 263 S C 1.772 176.263 174.600 -0.182 0.000 0.974 263 S CA 0.785 58.719 58.200 -0.442 0.000 0.942 263 S CB -0.316 62.348 63.200 -0.895 0.000 0.766 263 S HN 0.465 nan 8.310 nan 0.000 0.536 264 Q N -0.149 119.624 119.800 -0.045 0.000 2.311 264 Q HA 0.245 4.585 4.340 0.000 0.000 0.203 264 Q C -0.039 175.787 176.000 -0.289 0.000 0.954 264 Q CA 0.930 56.648 55.803 -0.141 0.000 0.885 264 Q CB -0.013 28.634 28.738 -0.151 0.000 0.963 264 Q HN 0.741 nan 8.270 nan 0.000 0.471 265 F N -0.001 119.948 119.950 -0.001 0.000 2.850 265 F HA 0.223 4.751 4.527 0.000 0.000 0.306 265 F C 0.901 176.686 175.800 -0.024 0.000 1.162 265 F CA -0.440 57.559 58.000 -0.001 0.000 1.327 265 F CB -0.438 38.612 39.000 0.082 0.000 0.953 265 F HN -0.079 nan 8.300 nan 0.000 0.507 266 T N -2.138 112.461 114.554 0.075 0.000 2.732 266 T HA 0.173 4.523 4.350 0.000 0.000 0.365 266 T C 1.797 176.519 174.700 0.037 0.000 1.077 266 T CA 0.315 62.439 62.100 0.040 0.000 1.044 266 T CB 0.329 69.197 68.868 -0.000 0.000 1.220 266 T HN 0.278 nan 8.240 nan 0.000 0.517 267 G N -0.770 108.046 108.800 0.027 0.000 2.539 267 G HA2 0.146 4.106 3.960 0.000 0.000 0.215 267 G HA3 0.146 4.106 3.960 0.000 0.000 0.215 267 G C 1.559 176.466 174.900 0.012 0.000 1.141 267 G CA 0.166 45.281 45.100 0.024 0.000 0.806 267 G HN 0.603 nan 8.290 nan 0.000 0.533 268 L N -0.119 121.106 121.223 0.004 0.000 2.084 268 L HA 0.117 4.457 4.340 0.000 0.000 0.202 268 L C 2.838 179.696 176.870 -0.020 0.000 1.074 268 L CA 0.674 55.511 54.840 -0.005 0.000 0.757 268 L CB -0.263 41.792 42.059 -0.005 0.000 0.918 268 L HN 0.011 nan 8.230 nan 0.000 0.444 269 K N -0.584 119.795 120.400 -0.034 0.000 2.113 269 K HA -0.190 4.130 4.320 0.000 0.000 0.208 269 K C 0.758 177.312 176.600 -0.076 0.000 1.047 269 K CA 1.225 57.471 56.287 -0.069 0.000 0.928 269 K CB -0.124 32.314 32.500 -0.103 0.000 0.716 269 K HN 0.351 nan 8.250 nan 0.000 0.446 270 C N 1.703 120.978 119.300 -0.042 0.000 3.482 270 C HA 0.310 4.770 4.460 0.000 0.000 0.208 270 C C -1.929 173.069 174.990 0.013 0.000 1.306 270 C CA -1.745 57.260 59.018 -0.022 0.000 1.254 270 C CB 0.532 28.249 27.740 -0.038 0.000 1.832 270 C HN 0.165 nan 8.230 nan 0.000 0.554 271 P HA -0.145 nan 4.420 nan 0.000 0.220 271 P C 1.516 178.839 177.300 0.038 0.000 1.144 271 P CA 1.920 65.033 63.100 0.023 0.000 0.800 271 P CB -0.018 31.692 31.700 0.016 0.000 0.772 272 S N -1.736 113.999 115.700 0.058 0.000 2.595 272 S HA -0.006 4.465 4.470 0.000 0.000 0.235 272 S C 1.690 176.348 174.600 0.096 0.000 0.974 272 S CA 0.419 58.672 58.200 0.088 0.000 0.942 272 S CB -1.050 62.227 63.200 0.129 0.000 0.766 272 S HN 0.148 nan 8.310 nan 0.000 0.536 273 L N 0.163 121.413 121.223 0.045 0.000 2.749 273 L HA 0.457 4.797 4.340 0.000 0.000 0.242 273 L C 1.160 178.038 176.870 0.013 0.000 1.103 273 L CA 0.015 54.853 54.840 -0.003 0.000 0.906 273 L CB -0.089 41.908 42.059 -0.103 0.000 1.228 273 L HN 0.353 nan 8.230 nan 0.000 0.517 274 A N 0.377 123.213 122.820 0.027 0.000 2.591 274 A HA 0.259 4.579 4.320 0.000 0.000 0.244 274 A C 1.459 179.069 177.584 0.043 0.000 1.031 274 A CA 1.117 53.175 52.037 0.035 0.000 0.767 274 A CB -0.569 18.452 19.000 0.034 0.000 0.942 274 A HN 0.710 nan 8.150 nan 0.000 0.514 275 G N 1.986 110.819 108.800 0.054 0.000 2.176 275 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 275 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 275 G C 0.182 175.128 174.900 0.077 0.000 0.979 275 G CA 0.720 45.873 45.100 0.089 0.000 0.641 275 G HN 0.911 nan 8.290 nan 0.000 0.530 276 K N 1.298 121.692 120.400 -0.009 0.000 2.203 276 K HA 0.519 4.839 4.320 0.000 0.000 0.251 276 K C -2.649 173.811 176.600 -0.233 0.000 0.944 276 K CA -2.059 54.161 56.287 -0.112 0.000 0.829 276 K CB 2.416 34.890 32.500 -0.043 0.000 1.125 276 K HN 0.011 nan 8.250 nan 0.000 0.430 277 P HA 0.008 nan 4.420 nan 0.000 0.264 277 P C -1.216 175.989 177.300 -0.159 0.000 1.193 277 P CA 0.082 62.925 63.100 -0.427 0.000 0.763 277 P CB 0.362 31.748 31.700 -0.524 0.000 0.810 278 K N 2.409 122.758 120.400 -0.085 0.000 2.521 278 K HA 0.425 4.745 4.320 0.000 0.000 0.248 278 K C -0.707 175.876 176.600 -0.028 0.000 0.978 278 K CA -0.826 55.468 56.287 0.012 0.000 0.947 278 K CB 1.581 34.178 32.500 0.162 0.000 1.165 278 K HN 0.177 nan 8.250 nan 0.000 0.445 279 V N 3.807 123.546 119.914 -0.292 0.000 2.472 279 V HA 0.485 4.605 4.120 0.000 0.000 0.290 279 V C -0.631 174.999 176.094 -0.773 0.000 1.037 279 V CA -0.623 61.403 62.300 -0.456 0.000 0.908 279 V CB 0.573 32.039 31.823 -0.595 0.000 0.985 279 V HN 0.482 nan 8.190 nan 0.000 0.454 280 F N 3.654 123.167 119.950 -0.729 0.000 2.540 280 F HA 0.626 5.153 4.527 0.000 0.000 0.317 280 F C -0.414 174.993 175.800 -0.655 0.000 1.104 280 F CA -0.963 56.681 58.000 -0.593 0.000 0.913 280 F CB 1.901 40.702 39.000 -0.333 0.000 1.170 280 F HN 0.297 nan 8.300 nan 0.000 0.450 281 F N 4.396 124.306 119.950 -0.068 0.000 2.564 281 F HA 0.434 4.961 4.527 0.000 0.000 0.368 281 F C -0.575 175.216 175.800 -0.015 0.000 1.127 281 F CA -0.756 57.218 58.000 -0.042 0.000 1.170 281 F CB 0.630 39.575 39.000 -0.091 0.000 1.397 281 F HN 0.115 nan 8.300 nan 0.000 0.493 282 I N 2.483 123.158 120.570 0.175 0.000 2.416 282 I HA 0.150 4.320 4.170 0.000 0.000 0.288 282 I C -0.001 176.179 176.117 0.105 0.000 1.051 282 I CA -0.210 61.161 61.300 0.118 0.000 1.375 282 I CB 1.074 39.125 38.000 0.086 0.000 1.407 282 I HN 0.415 nan 8.210 nan 0.000 0.516 283 Q N 6.590 126.440 119.800 0.082 0.000 2.558 283 Q HA 0.822 5.162 4.340 0.000 0.000 0.252 283 Q C -1.519 174.517 176.000 0.060 0.000 1.015 283 Q CA -0.381 55.459 55.803 0.061 0.000 0.720 283 Q CB 1.308 30.072 28.738 0.044 0.000 1.215 283 Q HN 0.765 nan 8.270 nan 0.000 0.500 284 A N 1.536 124.391 122.820 0.058 0.000 2.581 284 A HA 0.729 5.049 4.320 0.000 0.000 0.290 284 A C -0.878 176.735 177.584 0.048 0.000 1.119 284 A CA -0.693 51.388 52.037 0.073 0.000 0.670 284 A CB 0.782 19.840 19.000 0.095 0.000 1.280 284 A HN 0.674 nan 8.150 nan 0.000 0.425 285 C N -0.168 119.162 119.300 0.050 0.000 2.500 285 C HA 0.535 4.995 4.460 0.000 0.000 0.367 285 C C 0.921 175.914 174.990 0.006 0.000 1.283 285 C CA 0.032 59.051 59.018 0.001 0.000 2.456 285 C CB 0.781 28.500 27.740 -0.035 0.000 2.457 285 C HN 0.765 nan 8.230 nan 0.000 0.632 286 Q N 0.486 120.275 119.800 -0.020 0.000 2.112 286 Q HA 0.311 4.651 4.340 0.000 0.000 0.222 286 Q C 0.319 176.302 176.000 -0.028 0.000 0.798 286 Q CA 0.212 56.005 55.803 -0.018 0.000 1.060 286 Q CB 1.105 29.834 28.738 -0.014 0.000 1.184 286 Q HN 1.088 nan 8.270 nan 0.000 0.475 287 G N 0.966 109.741 108.800 -0.042 0.000 2.336 287 G HA2 0.136 4.096 3.960 0.000 0.000 0.286 287 G HA3 0.136 4.096 3.960 0.000 0.000 0.286 287 G C -1.349 173.495 174.900 -0.094 0.000 1.269 287 G CA -0.085 44.986 45.100 -0.049 0.000 0.873 287 G HN 0.068 nan 8.290 nan 0.000 0.494 288 D N -0.788 119.552 120.400 -0.100 0.000 2.513 288 D HA 0.149 4.789 4.640 0.000 0.000 0.222 288 D C -0.321 175.867 176.300 -0.186 0.000 1.210 288 D CA -0.346 53.560 54.000 -0.157 0.000 0.825 288 D CB -0.103 40.648 40.800 -0.082 0.000 1.037 288 D HN 0.134 nan 8.370 nan 0.000 0.506 289 N N 1.040 119.656 118.700 -0.139 0.000 2.419 289 N HA 0.133 4.873 4.740 0.000 0.000 0.264 289 N C -0.870 174.570 175.510 -0.117 0.000 1.031 289 N CA -0.322 52.691 53.050 -0.062 0.000 0.951 289 N CB 0.366 38.846 38.487 -0.012 0.000 1.101 289 N HN 0.097 nan 8.380 nan 0.000 0.488 290 Y N 0.826 121.120 120.300 -0.009 0.000 2.496 290 Y HA 0.026 4.576 4.550 0.000 0.000 0.334 290 Y C 1.263 177.160 175.900 -0.006 0.000 1.080 290 Y CA -0.258 57.837 58.100 -0.008 0.000 1.355 290 Y CB 0.319 38.773 38.460 -0.010 0.000 1.193 290 Y HN 0.431 nan 8.280 nan 0.000 0.523 291 Q N 2.921 122.774 119.800 0.089 0.000 2.354 291 Q HA -0.063 4.277 4.340 0.000 0.000 0.310 291 Q C 0.748 176.792 176.000 0.073 0.000 1.104 291 Q CA 0.260 56.099 55.803 0.059 0.000 0.968 291 Q CB 0.794 29.554 28.738 0.037 0.000 1.251 291 Q HN 0.503 nan 8.270 nan 0.000 0.411 292 K N 2.447 122.876 120.400 0.049 0.000 1.968 292 K HA 0.130 4.450 4.320 0.000 0.000 0.215 292 K C 0.232 176.850 176.600 0.030 0.000 1.040 292 K CA 1.344 57.654 56.287 0.039 0.000 0.959 292 K CB -1.048 31.468 32.500 0.027 0.000 0.740 292 K HN 0.984 nan 8.250 nan 0.000 0.443 293 G N 2.514 111.327 108.800 0.023 0.000 3.439 293 G HA2 -0.102 3.858 3.960 0.000 0.000 0.684 293 G HA3 -0.102 3.858 3.960 0.000 0.000 0.684 293 G C -0.321 174.586 174.900 0.012 0.000 1.005 293 G CA 0.008 45.119 45.100 0.017 0.000 0.837 293 G HN 0.328 nan 8.290 nan 0.000 0.470 294 I N 1.911 122.486 120.570 0.009 0.000 2.910 294 I HA 0.955 5.125 4.170 0.000 0.000 0.310 294 I C -1.938 174.182 176.117 0.005 0.000 1.043 294 I CA -2.500 58.804 61.300 0.007 0.000 1.053 294 I CB 1.092 39.096 38.000 0.006 0.000 1.242 294 I HN 0.409 nan 8.210 nan 0.000 0.452 295 P HA 0.746 nan 4.420 nan 0.000 0.281 295 P C -1.204 176.097 177.300 0.002 0.000 1.264 295 P CA -0.363 62.738 63.100 0.002 0.000 0.824 295 P CB 1.575 33.275 31.700 0.001 0.000 1.092 296 V N -2.901 117.014 119.914 0.002 0.000 2.715 296 V HA 0.247 4.367 4.120 0.000 0.000 0.243 296 V C -1.183 174.912 176.094 0.001 0.000 1.832 296 V CA -0.947 61.354 62.300 0.002 0.000 0.819 296 V CB 0.738 32.563 31.823 0.002 0.000 1.319 296 V HN 0.665 nan 8.190 nan 0.000 0.495 297 E N 3.844 124.044 120.200 0.001 0.000 2.035 297 E HA 0.792 5.142 4.350 0.000 0.000 0.271 297 E C 0.259 176.859 176.600 0.001 0.000 0.953 297 E CA 0.571 56.971 56.400 0.000 0.000 0.777 297 E CB 1.130 30.830 29.700 -0.000 0.000 1.104 297 E HN 1.108 nan 8.360 nan 0.000 0.408 298 T N 0.518 115.072 114.554 0.001 0.000 2.405 298 T HA 0.394 4.744 4.350 0.000 0.000 0.197 298 T C -0.349 174.352 174.700 0.001 0.000 0.784 298 T CA -0.196 61.904 62.100 0.001 0.000 1.262 298 T CB -0.374 68.495 68.868 0.002 0.000 2.105 298 T HN 0.457 nan 8.240 nan 0.000 0.474 299 D N 0.000 120.401 120.400 0.001 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 0.001 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