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 1c3g_1_A DATA FIRST_RESID 180 DATA SEQUENCE ETVQVNLPVS LEDLFVGKKK SFKIGRKGPH GASEKTQIDI QLKPGWKAGT DATA SEQUENCE KITYKNQGDY NPQTGRRKTL QFVIQEKSHP NFKRDGDDLI YTLPLSFKES DATA SEQUENCE LLGFSKTIQT IDGRTLPLSR VQPVQPSQTS TYPGQGMPTP KNPSQRGNLI DATA SEQUENCE VKYKVDYPIS LNDAQKRAID 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 180 E HA 0.000 nan 4.350 nan 0.000 0.291 180 E C 0.000 176.593 176.600 -0.012 0.000 1.382 180 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 180 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 181 T N -0.399 114.147 114.554 -0.014 0.000 2.895 181 T HA 0.686 5.035 4.350 -0.001 0.000 0.283 181 T C -0.484 174.196 174.700 -0.032 0.000 1.014 181 T CA -0.651 61.438 62.100 -0.017 0.000 1.037 181 T CB 1.493 70.353 68.868 -0.013 0.000 1.006 181 T HN 0.150 nan 8.240 nan 0.000 0.468 182 V N 3.362 123.244 119.914 -0.053 0.000 2.378 182 V HA 0.357 4.476 4.120 -0.001 0.000 0.288 182 V C -0.077 175.943 176.094 -0.123 0.000 1.016 182 V CA -0.792 61.462 62.300 -0.077 0.000 0.840 182 V CB 1.355 33.129 31.823 -0.081 0.000 0.994 182 V HN 0.920 nan 8.190 nan 0.000 0.431 183 Q N 3.708 123.448 119.800 -0.100 0.000 2.322 183 Q HA 0.550 4.889 4.340 -0.001 0.000 0.256 183 Q C -0.990 174.933 176.000 -0.128 0.000 0.960 183 Q CA -0.424 55.312 55.803 -0.110 0.000 0.934 183 Q CB 2.246 30.949 28.738 -0.059 0.000 1.200 183 Q HN 0.575 nan 8.270 nan 0.000 0.435 184 V N 3.086 122.880 119.914 -0.201 0.000 2.417 184 V HA 0.214 4.334 4.120 -0.001 0.000 0.291 184 V C 0.030 176.101 176.094 -0.039 0.000 1.024 184 V CA -1.083 61.123 62.300 -0.157 0.000 0.861 184 V CB 1.665 33.319 31.823 -0.281 0.000 0.985 184 V HN 0.710 nan 8.190 nan 0.000 0.436 185 N N 3.412 122.106 118.700 -0.010 0.000 2.475 185 N HA 0.204 4.944 4.740 -0.001 0.000 0.267 185 N C -0.720 174.817 175.510 0.045 0.000 1.169 185 N CA -0.300 52.764 53.050 0.023 0.000 0.947 185 N CB 1.559 40.047 38.487 0.003 0.000 1.061 185 N HN 0.476 nan 8.380 nan 0.000 0.466 186 L N 6.431 127.710 121.223 0.093 0.000 2.297 186 L HA 0.474 4.814 4.340 -0.001 0.000 0.277 186 L C -2.454 174.443 176.870 0.044 0.000 1.040 186 L CA -2.235 52.648 54.840 0.073 0.000 0.867 186 L CB 1.136 43.304 42.059 0.182 0.000 1.244 186 L HN 0.303 nan 8.230 nan 0.000 0.433 187 P HA 0.255 nan 4.420 nan 0.000 0.276 187 P C -1.003 176.314 177.300 0.028 0.000 1.264 187 P CA 0.006 63.114 63.100 0.013 0.000 0.769 187 P CB 0.938 32.631 31.700 -0.012 0.000 0.840 188 V N 0.816 120.768 119.914 0.063 0.000 3.141 188 V HA 0.822 4.941 4.120 -0.001 0.000 0.312 188 V C -0.047 176.103 176.094 0.093 0.000 1.157 188 V CA -1.146 61.202 62.300 0.081 0.000 1.041 188 V CB 1.842 33.734 31.823 0.115 0.000 1.071 188 V HN 0.468 nan 8.190 nan 0.000 0.441 189 S N 0.403 116.165 115.700 0.103 0.000 2.687 189 S HA 0.591 5.061 4.470 -0.001 0.000 0.283 189 S C 0.789 175.492 174.600 0.172 0.000 1.170 189 S CA -0.797 57.482 58.200 0.131 0.000 1.008 189 S CB 1.317 64.583 63.200 0.110 0.000 1.026 189 S HN 0.755 nan 8.310 nan 0.000 0.541 190 L N 0.323 121.684 121.223 0.230 0.000 2.131 190 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 190 L C 2.532 179.529 176.870 0.212 0.000 1.092 190 L CA 1.326 56.290 54.840 0.207 0.000 0.759 190 L CB -0.678 41.488 42.059 0.178 0.000 0.903 190 L HN 0.708 nan 8.230 nan 0.000 0.435 191 E N 0.161 120.490 120.200 0.215 0.000 2.106 191 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 191 E C 1.756 178.470 176.600 0.189 0.000 0.984 191 E CA 1.151 57.661 56.400 0.184 0.000 0.806 191 E CB -0.043 29.747 29.700 0.150 0.000 0.750 191 E HN 0.383 nan 8.360 nan 0.000 0.458 192 D N 0.164 120.654 120.400 0.150 0.000 2.078 192 D HA -0.131 4.509 4.640 -0.001 0.000 0.193 192 D C 1.772 178.137 176.300 0.109 0.000 0.990 192 D CA 1.022 55.090 54.000 0.113 0.000 0.827 192 D CB -0.309 40.548 40.800 0.096 0.000 0.975 192 D HN 0.229 nan 8.370 nan 0.000 0.451 193 L N -1.341 119.965 121.223 0.138 0.000 2.610 193 L HA 0.206 4.545 4.340 -0.001 0.000 0.232 193 L C 1.711 178.643 176.870 0.103 0.000 1.149 193 L CA 0.567 55.477 54.840 0.118 0.000 0.872 193 L CB -0.788 41.390 42.059 0.197 0.000 0.992 193 L HN -0.109 nan 8.230 nan 0.000 0.447 194 F N 0.724 120.688 119.950 0.024 0.000 2.317 194 F HA 0.032 4.558 4.527 -0.001 0.000 0.293 194 F C 2.047 177.839 175.800 -0.012 0.000 1.085 194 F CA 1.174 59.176 58.000 0.002 0.000 1.390 194 F CB 0.246 39.240 39.000 -0.009 0.000 1.077 194 F HN -0.086 nan 8.300 nan 0.000 0.517 195 V N 0.058 120.018 119.914 0.078 0.000 3.590 195 V HA 0.344 4.463 4.120 -0.001 0.000 0.265 195 V C 1.162 177.204 176.094 -0.086 0.000 1.239 195 V CA 0.996 63.292 62.300 -0.006 0.000 1.117 195 V CB -0.532 31.363 31.823 0.119 0.000 0.818 195 V HN 0.631 nan 8.190 nan 0.000 0.451 196 G N 1.114 109.855 108.800 -0.097 0.000 2.212 196 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.255 196 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.255 196 G C 0.196 175.016 174.900 -0.132 0.000 1.062 196 G CA 0.450 45.446 45.100 -0.173 0.000 0.815 196 G HN 0.453 nan 8.290 nan 0.000 0.497 197 K N 0.096 120.460 120.400 -0.060 0.000 2.455 197 K HA 0.144 4.463 4.320 -0.001 0.000 0.269 197 K C 0.670 177.238 176.600 -0.054 0.000 0.972 197 K CA 0.193 56.462 56.287 -0.031 0.000 0.938 197 K CB 0.452 32.962 32.500 0.018 0.000 0.931 197 K HN 0.467 nan 8.250 nan 0.000 0.507 198 K N 3.021 123.400 120.400 -0.034 0.000 2.265 198 K HA 0.155 4.475 4.320 -0.001 0.000 0.267 198 K C -0.913 175.687 176.600 -0.000 0.000 0.994 198 K CA -0.553 55.712 56.287 -0.036 0.000 0.860 198 K CB 0.807 33.282 32.500 -0.041 0.000 1.099 198 K HN 0.154 nan 8.250 nan 0.000 0.448 199 K N 1.421 121.831 120.400 0.017 0.000 2.159 199 K HA 0.289 4.608 4.320 -0.001 0.000 0.266 199 K C -1.216 175.400 176.600 0.026 0.000 0.975 199 K CA -0.252 56.084 56.287 0.080 0.000 0.865 199 K CB 1.915 34.512 32.500 0.162 0.000 1.087 199 K HN 0.451 nan 8.250 nan 0.000 0.446 200 S N 3.655 119.390 115.700 0.058 0.000 2.619 200 S HA 0.816 5.285 4.470 -0.001 0.000 0.280 200 S C -1.604 173.009 174.600 0.021 0.000 1.150 200 S CA -0.710 57.432 58.200 -0.097 0.000 0.978 200 S CB -0.001 63.156 63.200 -0.071 0.000 1.041 200 S HN 0.458 nan 8.310 nan 0.000 0.485 201 F N 1.465 121.375 119.950 -0.067 0.000 2.817 201 F HA 0.845 5.371 4.527 -0.001 0.000 0.317 201 F C -1.629 174.152 175.800 -0.033 0.000 1.168 201 F CA -1.373 56.603 58.000 -0.039 0.000 0.911 201 F CB 0.541 39.523 39.000 -0.030 0.000 1.337 201 F HN 0.420 nan 8.300 nan 0.000 0.464 202 K N 1.230 121.776 120.400 0.243 0.000 2.259 202 K HA 0.841 5.161 4.320 -0.001 0.000 0.249 202 K C -1.488 175.285 176.600 0.288 0.000 0.942 202 K CA -0.546 55.829 56.287 0.147 0.000 0.816 202 K CB 2.116 34.663 32.500 0.078 0.000 1.155 202 K HN 0.797 nan 8.250 nan 0.000 0.428 203 I N 0.671 121.370 120.570 0.215 0.000 2.689 203 I HA 0.529 4.698 4.170 -0.001 0.000 0.299 203 I C 0.255 176.442 176.117 0.116 0.000 1.059 203 I CA -1.534 59.892 61.300 0.209 0.000 1.055 203 I CB 2.428 40.592 38.000 0.273 0.000 1.243 203 I HN 0.817 nan 8.210 nan 0.000 0.425 204 G N 3.247 112.099 108.800 0.087 0.000 2.444 204 G HA2 0.678 4.638 3.960 -0.001 0.000 0.268 204 G HA3 0.678 4.638 3.960 -0.001 0.000 0.268 204 G C -0.582 174.352 174.900 0.056 0.000 1.203 204 G CA -0.450 44.686 45.100 0.060 0.000 0.835 204 G HN 0.839 nan 8.290 nan 0.000 0.543 205 R N 0.245 120.776 120.500 0.051 0.000 2.604 205 R HA 0.417 4.757 4.340 -0.001 0.000 0.270 205 R C -1.041 175.291 176.300 0.052 0.000 1.052 205 R CA -1.026 55.107 56.100 0.055 0.000 0.902 205 R CB 1.496 31.836 30.300 0.067 0.000 1.233 205 R HN 0.354 nan 8.270 nan 0.000 0.455 206 K N 1.896 122.331 120.400 0.059 0.000 2.378 206 K HA 0.244 4.564 4.320 -0.001 0.000 0.288 206 K C 0.331 176.965 176.600 0.056 0.000 1.057 206 K CA 0.082 56.401 56.287 0.053 0.000 0.971 206 K CB 1.216 33.754 32.500 0.063 0.000 0.975 206 K HN 0.761 nan 8.250 nan 0.000 0.475 207 G N 3.849 112.651 108.800 0.002 0.000 2.525 207 G HA2 0.327 4.286 3.960 -0.001 0.000 0.287 207 G HA3 0.327 4.286 3.960 -0.001 0.000 0.287 207 G C -2.484 172.273 174.900 -0.238 0.000 1.350 207 G CA -1.231 43.831 45.100 -0.063 0.000 1.039 207 G HN 0.302 nan 8.290 nan 0.000 0.513 208 P HA 0.316 nan 4.420 nan 0.000 0.276 208 P C -1.051 176.271 177.300 0.037 0.000 1.244 208 P CA -0.078 62.725 63.100 -0.494 0.000 0.801 208 P CB 0.384 31.849 31.700 -0.391 0.000 1.006 209 H N 0.049 118.981 119.070 -0.231 0.000 2.765 209 H HA -0.073 4.483 4.556 -0.001 0.000 0.332 209 H C 0.947 176.223 175.328 -0.088 0.000 1.180 209 H CA 0.823 56.802 56.048 -0.116 0.000 1.142 209 H CB -2.575 27.132 29.762 -0.092 0.000 1.576 209 H HN 0.838 nan 8.280 nan 0.000 0.420 210 G N -0.520 108.281 108.800 0.001 0.000 2.357 210 G HA2 0.058 4.017 3.960 -0.001 0.000 0.282 210 G HA3 0.058 4.017 3.960 -0.001 0.000 0.282 210 G C 0.344 175.248 174.900 0.006 0.000 0.910 210 G CA 0.689 45.792 45.100 0.004 0.000 1.267 210 G HN 1.264 nan 8.290 nan 0.000 0.476 211 A N 0.170 122.986 122.820 -0.007 0.000 2.384 211 A HA 0.910 5.230 4.320 -0.001 0.000 0.312 211 A C 0.249 177.831 177.584 -0.002 0.000 1.113 211 A CA -0.186 51.847 52.037 -0.008 0.000 0.779 211 A CB 1.725 20.713 19.000 -0.021 0.000 1.307 211 A HN 0.943 nan 8.150 nan 0.000 0.436 212 S N 1.289 116.990 115.700 0.002 0.000 2.601 212 S HA 0.395 4.864 4.470 -0.001 0.000 0.312 212 S C -0.436 174.171 174.600 0.011 0.000 1.107 212 S CA -0.429 57.777 58.200 0.010 0.000 1.129 212 S CB 0.505 63.711 63.200 0.011 0.000 0.982 212 S HN 0.704 nan 8.310 nan 0.000 0.469 213 E N 2.002 122.212 120.200 0.017 0.000 2.259 213 E HA 0.518 4.868 4.350 -0.001 0.000 0.257 213 E C -0.637 175.981 176.600 0.030 0.000 0.998 213 E CA -0.992 55.420 56.400 0.019 0.000 0.866 213 E CB 1.243 30.955 29.700 0.020 0.000 1.220 213 E HN 0.275 nan 8.360 nan 0.000 0.415 214 K N 1.049 121.467 120.400 0.030 0.000 2.637 214 K HA 0.224 4.544 4.320 -0.001 0.000 0.248 214 K C -1.252 175.367 176.600 0.033 0.000 0.971 214 K CA -0.348 55.962 56.287 0.039 0.000 0.858 214 K CB 2.113 34.636 32.500 0.038 0.000 1.170 214 K HN 0.350 nan 8.250 nan 0.000 0.443 215 T N 1.631 116.208 114.554 0.040 0.000 2.845 215 T HA 0.139 4.489 4.350 -0.001 0.000 0.288 215 T C -0.295 174.392 174.700 -0.021 0.000 0.980 215 T CA -0.409 61.703 62.100 0.020 0.000 1.071 215 T CB 0.913 69.803 68.868 0.037 0.000 0.941 215 T HN 0.338 nan 8.240 nan 0.000 0.487 216 Q N 3.597 123.363 119.800 -0.057 0.000 2.288 216 Q HA 0.331 4.670 4.340 -0.001 0.000 0.254 216 Q C -0.665 175.187 176.000 -0.248 0.000 0.932 216 Q CA -0.268 55.452 55.803 -0.138 0.000 0.902 216 Q CB 0.782 29.463 28.738 -0.095 0.000 1.203 216 Q HN 0.573 nan 8.270 nan 0.000 0.415 217 I N 2.736 122.994 120.570 -0.520 0.000 2.582 217 I HA 0.316 4.485 4.170 -0.001 0.000 0.292 217 I C -1.001 174.667 176.117 -0.749 0.000 1.066 217 I CA -0.676 60.184 61.300 -0.734 0.000 1.053 217 I CB 2.054 39.335 38.000 -1.198 0.000 1.241 217 I HN 0.520 nan 8.210 nan 0.000 0.421 218 D N 6.332 126.496 120.400 -0.394 0.000 2.593 218 D HA 0.583 5.223 4.640 -0.001 0.000 0.251 218 D C -0.544 175.702 176.300 -0.090 0.000 1.140 218 D CA -0.112 53.746 54.000 -0.236 0.000 0.855 218 D CB 2.290 43.021 40.800 -0.114 0.000 1.267 218 D HN 0.275 nan 8.370 nan 0.000 0.532 219 I N 2.216 122.733 120.570 -0.090 0.000 2.406 219 I HA 0.217 4.386 4.170 -0.001 0.000 0.290 219 I C -0.456 175.647 176.117 -0.024 0.000 0.999 219 I CA -0.823 60.490 61.300 0.022 0.000 1.124 219 I CB 1.819 39.848 38.000 0.049 0.000 1.289 219 I HN 0.174 nan 8.210 nan 0.000 0.441 220 Q N 6.201 125.961 119.800 -0.067 0.000 2.441 220 Q HA 0.348 4.687 4.340 -0.001 0.000 0.234 220 Q C -1.175 174.593 176.000 -0.387 0.000 1.078 220 Q CA -0.544 55.159 55.803 -0.167 0.000 0.907 220 Q CB 0.441 29.090 28.738 -0.148 0.000 1.269 220 Q HN 0.408 nan 8.270 nan 0.000 0.502 221 L N 3.140 124.134 121.223 -0.381 0.000 2.453 221 L HA 0.173 4.513 4.340 -0.001 0.000 0.272 221 L C 0.285 176.673 176.870 -0.802 0.000 1.182 221 L CA 0.700 55.137 54.840 -0.671 0.000 0.858 221 L CB 0.368 42.297 42.059 -0.217 0.000 1.120 221 L HN 0.477 nan 8.230 nan 0.000 0.474 222 K N 4.718 124.250 120.400 -1.446 0.000 2.172 222 K HA 0.369 4.689 4.320 -0.001 0.000 0.276 222 K C -2.283 174.030 176.600 -0.479 0.000 1.013 222 K CA -1.751 54.011 56.287 -0.875 0.000 0.913 222 K CB 0.821 32.811 32.500 -0.850 0.000 1.055 222 K HN 0.307 nan 8.250 nan 0.000 0.461 223 P HA -0.123 nan 4.420 nan 0.000 0.261 223 P C 0.544 177.789 177.300 -0.092 0.000 1.173 223 P CA 1.141 64.121 63.100 -0.200 0.000 0.760 223 P CB 0.427 31.974 31.700 -0.255 0.000 0.783 224 G N 1.097 109.878 108.800 -0.031 0.000 2.176 224 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.253 224 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.253 224 G C -0.179 174.855 174.900 0.223 0.000 0.979 224 G CA -0.711 44.428 45.100 0.064 0.000 0.641 224 G HN 0.343 nan 8.290 nan 0.000 0.530 225 W N 2.024 123.320 121.300 -0.008 0.000 2.209 225 W HA 0.539 5.199 4.660 -0.001 0.000 0.344 225 W C 1.088 177.623 176.519 0.026 0.000 1.285 225 W CA 0.085 57.437 57.345 0.013 0.000 1.267 225 W CB 0.490 29.964 29.460 0.023 0.000 1.167 225 W HN 0.148 nan 8.180 nan 0.000 0.574 226 K N 2.032 122.486 120.400 0.090 0.000 2.393 226 K HA 0.766 5.085 4.320 -0.001 0.000 0.241 226 K C -0.228 176.383 176.600 0.019 0.000 1.055 226 K CA -1.112 55.202 56.287 0.045 0.000 0.951 226 K CB 0.768 33.265 32.500 -0.003 0.000 1.285 226 K HN 0.387 nan 8.250 nan 0.000 0.500 227 A N -0.287 122.546 122.820 0.022 0.000 2.351 227 A HA 0.473 4.792 4.320 -0.001 0.000 0.257 227 A C 1.006 178.577 177.584 -0.022 0.000 1.087 227 A CA 0.670 52.718 52.037 0.019 0.000 0.798 227 A CB -0.437 18.579 19.000 0.028 0.000 1.033 227 A HN 0.859 nan 8.150 nan 0.000 0.488 228 G N -0.029 108.759 108.800 -0.020 0.000 2.234 228 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.260 228 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.260 228 G C 0.783 175.630 174.900 -0.088 0.000 0.987 228 G CA 1.335 46.410 45.100 -0.041 0.000 0.625 228 G HN 2.140 nan 8.290 nan 0.000 0.532 229 T N 0.358 114.816 114.554 -0.160 0.000 2.901 229 T HA 0.553 4.902 4.350 -0.001 0.000 0.301 229 T C 0.454 175.019 174.700 -0.224 0.000 1.012 229 T CA 0.479 62.397 62.100 -0.303 0.000 1.135 229 T CB 0.777 69.251 68.868 -0.657 0.000 0.936 229 T HN 0.486 nan 8.240 nan 0.000 0.539 230 K N 3.367 123.662 120.400 -0.174 0.000 2.139 230 K HA 0.698 5.017 4.320 -0.001 0.000 0.243 230 K C -0.530 176.092 176.600 0.037 0.000 0.983 230 K CA -0.915 55.357 56.287 -0.025 0.000 0.890 230 K CB 1.518 34.019 32.500 0.002 0.000 1.090 230 K HN 0.606 nan 8.250 nan 0.000 0.445 231 I N 1.698 122.402 120.570 0.224 0.000 2.642 231 I HA 0.038 4.207 4.170 -0.001 0.000 0.273 231 I C -0.424 175.979 176.117 0.478 0.000 1.208 231 I CA -0.621 60.881 61.300 0.337 0.000 1.037 231 I CB 1.688 39.987 38.000 0.498 0.000 1.253 231 I HN 0.667 nan 8.210 nan 0.000 0.504 232 T N 0.852 115.570 114.554 0.273 0.000 2.869 232 T HA 0.447 4.796 4.350 -0.001 0.000 0.295 232 T C -0.750 174.112 174.700 0.271 0.000 0.987 232 T CA -0.029 62.242 62.100 0.284 0.000 1.109 232 T CB 0.882 69.827 68.868 0.129 0.000 0.932 232 T HN 0.210 nan 8.240 nan 0.000 0.518 233 Y N 2.033 122.442 120.300 0.182 0.000 2.464 233 Y HA 0.382 4.931 4.550 -0.001 0.000 0.326 233 Y C 0.736 176.694 175.900 0.097 0.000 0.969 233 Y CA -1.349 56.845 58.100 0.157 0.000 1.270 233 Y CB 1.080 39.679 38.460 0.232 0.000 1.103 233 Y HN 0.506 nan 8.280 nan 0.000 0.491 234 K N 3.807 124.287 120.400 0.134 0.000 2.511 234 K HA -0.076 4.244 4.320 -0.001 0.000 0.280 234 K C 0.159 176.818 176.600 0.099 0.000 1.008 234 K CA 0.409 56.750 56.287 0.089 0.000 1.050 234 K CB 0.048 32.573 32.500 0.042 0.000 0.889 234 K HN 0.795 nan 8.250 nan 0.000 0.484 235 N N 3.023 121.768 118.700 0.075 0.000 2.580 235 N HA -0.250 4.490 4.740 -0.001 0.000 0.301 235 N C 0.305 175.873 175.510 0.095 0.000 1.276 235 N CA 0.834 53.923 53.050 0.065 0.000 0.711 235 N CB -0.218 38.294 38.487 0.042 0.000 0.978 235 N HN 0.655 nan 8.380 nan 0.000 0.538 236 Q N -0.344 119.517 119.800 0.102 0.000 1.778 236 Q HA 0.165 4.505 4.340 -0.001 0.000 0.170 236 Q C 0.672 176.730 176.000 0.096 0.000 0.765 236 Q CA 0.307 56.179 55.803 0.115 0.000 0.842 236 Q CB 0.347 29.182 28.738 0.162 0.000 1.226 236 Q HN 0.573 nan 8.270 nan 0.000 0.387 237 G N -0.217 108.629 108.800 0.077 0.000 2.945 237 G HA2 0.243 4.202 3.960 -0.001 0.000 0.156 237 G HA3 0.243 4.202 3.960 -0.001 0.000 0.156 237 G C -0.165 174.784 174.900 0.081 0.000 1.375 237 G CA -0.245 44.892 45.100 0.062 0.000 1.039 237 G HN 0.168 nan 8.290 nan 0.000 0.586 238 D N -1.111 119.331 120.400 0.069 0.000 2.192 238 D HA 0.133 4.773 4.640 -0.001 0.000 0.238 238 D C -0.940 175.452 176.300 0.154 0.000 1.348 238 D CA 0.667 54.726 54.000 0.098 0.000 0.938 238 D CB 0.176 41.016 40.800 0.066 0.000 1.256 238 D HN 0.162 nan 8.370 nan 0.000 0.529 239 Y N 0.148 120.457 120.300 0.014 0.000 2.326 239 Y HA 0.344 4.894 4.550 -0.001 0.000 0.329 239 Y C -0.444 175.459 175.900 0.005 0.000 0.973 239 Y CA -0.395 57.713 58.100 0.014 0.000 1.162 239 Y CB 0.549 39.020 38.460 0.018 0.000 1.147 239 Y HN 0.454 nan 8.280 nan 0.000 0.456 240 N N 5.243 123.722 118.700 -0.369 0.000 3.866 240 N HA -0.039 4.700 4.740 -0.001 0.000 0.109 240 N C -2.995 172.416 175.510 -0.165 0.000 0.818 240 N CA -0.220 52.666 53.050 -0.273 0.000 3.335 240 N CB 0.037 38.488 38.487 -0.060 0.000 1.201 240 N HN 0.274 nan 8.380 nan 0.000 0.816 241 P HA 0.053 nan 4.420 nan 0.000 0.241 241 P C -0.215 177.029 177.300 -0.093 0.000 1.760 241 P CA 0.716 63.757 63.100 -0.099 0.000 1.081 241 P CB -0.025 31.625 31.700 -0.083 0.000 1.975 242 Q N -0.725 119.026 119.800 -0.082 0.000 2.370 242 Q HA -0.196 4.143 4.340 -0.001 0.000 0.266 242 Q C -0.554 175.403 176.000 -0.071 0.000 1.094 242 Q CA 1.121 56.889 55.803 -0.058 0.000 0.972 242 Q CB -1.667 27.051 28.738 -0.034 0.000 1.413 242 Q HN 0.370 nan 8.270 nan 0.000 0.536 243 T N -1.169 113.308 114.554 -0.128 0.000 3.933 243 T HA 0.284 4.634 4.350 -0.001 0.000 0.357 243 T C 0.244 174.803 174.700 -0.234 0.000 1.077 243 T CA -0.300 61.725 62.100 -0.125 0.000 1.082 243 T CB 1.298 70.119 68.868 -0.078 0.000 1.158 243 T HN 0.321 nan 8.240 nan 0.000 0.472 244 G N 3.147 111.813 108.800 -0.223 0.000 2.246 244 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.296 244 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.296 244 G C 0.257 174.973 174.900 -0.305 0.000 0.505 244 G CA 0.827 45.754 45.100 -0.289 0.000 1.301 244 G HN 0.494 nan 8.290 nan 0.000 0.412 245 R N -0.711 119.474 120.500 -0.525 0.000 2.831 245 R HA 0.722 5.061 4.340 -0.001 0.000 0.266 245 R C -0.008 176.129 176.300 -0.271 0.000 1.051 245 R CA -0.803 55.140 56.100 -0.261 0.000 0.943 245 R CB 1.405 31.611 30.300 -0.157 0.000 1.228 245 R HN 0.390 nan 8.270 nan 0.000 0.467 246 R N 0.555 121.008 120.500 -0.078 0.000 2.807 246 R HA 0.480 4.819 4.340 -0.001 0.000 0.276 246 R C -0.664 175.636 176.300 -0.000 0.000 0.979 246 R CA -1.084 55.015 56.100 -0.003 0.000 0.928 246 R CB 1.996 32.344 30.300 0.081 0.000 1.191 246 R HN 0.347 nan 8.270 nan 0.000 0.471 247 K N 1.044 121.451 120.400 0.011 0.000 2.355 247 K HA 0.069 4.389 4.320 -0.001 0.000 0.270 247 K C 0.222 176.835 176.600 0.022 0.000 1.003 247 K CA 0.047 56.338 56.287 0.006 0.000 0.957 247 K CB 0.495 32.997 32.500 0.003 0.000 0.939 247 K HN 0.600 nan 8.250 nan 0.000 0.482 248 T N -0.300 114.265 114.554 0.020 0.000 2.910 248 T HA 0.297 4.647 4.350 -0.001 0.000 0.293 248 T C -0.120 174.592 174.700 0.021 0.000 1.015 248 T CA -0.957 61.169 62.100 0.044 0.000 1.094 248 T CB 0.525 69.420 68.868 0.046 0.000 0.968 248 T HN 0.083 nan 8.240 nan 0.000 0.521 249 L N 2.062 123.314 121.223 0.048 0.000 2.309 249 L HA 0.490 4.829 4.340 -0.001 0.000 0.282 249 L C 0.125 176.955 176.870 -0.067 0.000 1.036 249 L CA -0.166 54.623 54.840 -0.085 0.000 0.806 249 L CB 1.298 43.284 42.059 -0.121 0.000 1.220 249 L HN 0.885 nan 8.230 nan 0.000 0.429 250 Q N 3.211 122.878 119.800 -0.222 0.000 2.347 250 Q HA 0.430 4.769 4.340 -0.001 0.000 0.265 250 Q C -1.573 174.312 176.000 -0.192 0.000 1.024 250 Q CA -0.463 55.293 55.803 -0.079 0.000 0.731 250 Q CB 0.850 29.575 28.738 -0.022 0.000 1.245 250 Q HN 0.403 nan 8.270 nan 0.000 0.472 251 F N 2.171 122.205 119.950 0.139 0.000 2.396 251 F HA 0.354 4.881 4.527 -0.001 0.000 0.343 251 F C 0.075 175.925 175.800 0.082 0.000 1.104 251 F CA -0.602 57.469 58.000 0.119 0.000 1.161 251 F CB 1.226 40.337 39.000 0.185 0.000 1.146 251 F HN 0.170 nan 8.300 nan 0.000 0.522 252 V N 5.381 125.410 119.914 0.192 0.000 2.326 252 V HA 0.254 4.374 4.120 -0.001 0.000 0.281 252 V C -0.014 176.146 176.094 0.110 0.000 1.015 252 V CA -0.840 61.521 62.300 0.102 0.000 0.823 252 V CB 0.924 32.770 31.823 0.039 0.000 1.009 252 V HN 0.453 nan 8.190 nan 0.000 0.436 253 I N 5.595 126.228 120.570 0.104 0.000 2.741 253 I HA 0.075 4.245 4.170 -0.001 0.000 0.288 253 I C 0.529 176.692 176.117 0.077 0.000 1.192 253 I CA 1.012 62.383 61.300 0.118 0.000 1.426 253 I CB 0.060 38.144 38.000 0.141 0.000 1.367 253 I HN 0.546 nan 8.210 nan 0.000 0.563 254 Q N 6.521 126.369 119.800 0.079 0.000 2.377 254 Q HA 0.416 4.755 4.340 -0.001 0.000 0.271 254 Q C -0.580 175.463 176.000 0.071 0.000 1.077 254 Q CA -0.778 55.060 55.803 0.059 0.000 0.820 254 Q CB 2.204 30.966 28.738 0.041 0.000 1.347 254 Q HN 0.660 nan 8.270 nan 0.000 0.444 255 E N 1.142 121.385 120.200 0.071 0.000 2.133 255 E HA 0.430 4.779 4.350 -0.001 0.000 0.274 255 E C -0.752 175.894 176.600 0.077 0.000 0.930 255 E CA -0.698 55.754 56.400 0.087 0.000 0.770 255 E CB 1.583 31.345 29.700 0.104 0.000 1.104 255 E HN 0.242 nan 8.360 nan 0.000 0.403 256 K N 1.588 122.032 120.400 0.073 0.000 2.440 256 K HA 0.076 4.395 4.320 -0.001 0.000 0.270 256 K C -0.004 176.643 176.600 0.078 0.000 0.980 256 K CA 0.099 56.420 56.287 0.056 0.000 0.953 256 K CB 0.548 33.071 32.500 0.039 0.000 0.925 256 K HN 0.462 nan 8.250 nan 0.000 0.497 257 S N 1.583 117.318 115.700 0.058 0.000 2.549 257 S HA 0.000 4.470 4.470 -0.001 0.000 0.279 257 S C -0.209 174.448 174.600 0.094 0.000 1.321 257 S CA -0.436 57.810 58.200 0.077 0.000 1.054 257 S CB 0.233 63.459 63.200 0.043 0.000 0.899 257 S HN 0.398 nan 8.310 nan 0.000 0.497 258 H N 3.659 122.760 119.070 0.052 0.000 2.458 258 H HA 0.265 4.821 4.556 -0.001 0.000 0.330 258 H C -1.779 173.554 175.328 0.009 0.000 1.111 258 H CA -2.085 53.996 56.048 0.056 0.000 1.245 258 H CB 1.622 31.463 29.762 0.130 0.000 1.456 258 H HN 0.375 nan 8.280 nan 0.000 0.488 259 P HA -0.074 nan 4.420 nan 0.000 0.225 259 P C 0.379 177.701 177.300 0.036 0.000 1.148 259 P CA 0.980 64.088 63.100 0.013 0.000 0.779 259 P CB 0.760 32.426 31.700 -0.058 0.000 0.780 260 N N -1.738 117.051 118.700 0.149 0.000 2.612 260 N HA 0.107 4.847 4.740 -0.001 0.000 0.224 260 N C -0.011 175.336 175.510 -0.272 0.000 1.051 260 N CA 0.288 53.241 53.050 -0.161 0.000 0.889 260 N CB -0.028 38.211 38.487 -0.415 0.000 1.449 260 N HN 0.051 nan 8.380 nan 0.000 0.442 261 F N 1.663 121.636 119.950 0.040 0.000 2.421 261 F HA 0.442 4.968 4.527 -0.001 0.000 0.337 261 F C 0.683 176.480 175.800 -0.005 0.000 1.105 261 F CA -0.839 57.126 58.000 -0.059 0.000 1.049 261 F CB 1.338 40.169 39.000 -0.282 0.000 1.139 261 F HN -0.345 nan 8.300 nan 0.000 0.479 262 K N 3.595 124.130 120.400 0.224 0.000 2.292 262 K HA 0.454 4.774 4.320 -0.001 0.000 0.257 262 K C -0.732 175.934 176.600 0.110 0.000 0.940 262 K CA -0.788 55.576 56.287 0.128 0.000 0.811 262 K CB 1.468 34.014 32.500 0.078 0.000 1.120 262 K HN 0.732 nan 8.250 nan 0.000 0.428 263 R N 2.657 123.207 120.500 0.083 0.000 2.407 263 R HA 0.152 4.492 4.340 -0.001 0.000 0.303 263 R C -1.302 175.025 176.300 0.046 0.000 0.981 263 R CA -0.358 55.776 56.100 0.057 0.000 0.905 263 R CB 1.022 31.357 30.300 0.058 0.000 1.099 263 R HN 0.603 nan 8.270 nan 0.000 0.459 264 D N 3.285 123.706 120.400 0.036 0.000 2.346 264 D HA 0.283 4.922 4.640 -0.001 0.000 0.255 264 D C 0.477 176.792 176.300 0.026 0.000 1.276 264 D CA 0.731 54.749 54.000 0.031 0.000 0.941 264 D CB 0.878 41.696 40.800 0.030 0.000 1.199 264 D HN 0.825 nan 8.370 nan 0.000 0.537 265 G N 4.287 113.102 108.800 0.026 0.000 2.559 265 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.282 265 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.282 265 G C 0.625 175.541 174.900 0.027 0.000 1.177 265 G CA 0.414 45.528 45.100 0.023 0.000 0.960 265 G HN 0.498 nan 8.290 nan 0.000 0.540 266 D N 2.398 122.813 120.400 0.025 0.000 2.360 266 D HA 0.248 4.887 4.640 -0.001 0.000 0.210 266 D C 0.565 176.879 176.300 0.023 0.000 1.047 266 D CA 1.209 55.225 54.000 0.027 0.000 0.854 266 D CB 0.248 41.062 40.800 0.023 0.000 0.936 266 D HN 0.703 nan 8.370 nan 0.000 0.514 267 D N -0.440 119.971 120.400 0.018 0.000 2.450 267 D HA 0.451 5.091 4.640 -0.001 0.000 0.238 267 D C -0.477 175.816 176.300 -0.010 0.000 1.020 267 D CA -0.740 53.262 54.000 0.004 0.000 1.010 267 D CB 1.320 42.130 40.800 0.016 0.000 1.342 267 D HN -0.178 nan 8.370 nan 0.000 0.530 268 L N 0.127 121.319 121.223 -0.053 0.000 2.317 268 L HA 0.513 4.852 4.340 -0.001 0.000 0.281 268 L C -0.478 176.434 176.870 0.070 0.000 1.024 268 L CA -1.008 53.795 54.840 -0.062 0.000 0.810 268 L CB 1.310 43.136 42.059 -0.390 0.000 1.240 268 L HN 0.323 nan 8.230 nan 0.000 0.427 269 I N 3.060 123.720 120.570 0.151 0.000 2.354 269 I HA 0.305 4.475 4.170 -0.001 0.000 0.292 269 I C -1.037 175.235 176.117 0.259 0.000 0.989 269 I CA -0.577 60.821 61.300 0.164 0.000 1.188 269 I CB 1.375 39.425 38.000 0.084 0.000 1.342 269 I HN 0.442 nan 8.210 nan 0.000 0.457 270 Y N 5.327 125.685 120.300 0.097 0.000 2.391 270 Y HA 0.500 5.050 4.550 -0.001 0.000 0.341 270 Y C -0.673 175.166 175.900 -0.101 0.000 0.965 270 Y CA -0.690 57.414 58.100 0.008 0.000 1.067 270 Y CB 1.843 40.328 38.460 0.042 0.000 1.199 270 Y HN 0.486 nan 8.280 nan 0.000 0.450 271 T N 7.939 121.981 114.554 -0.853 0.000 2.743 271 T HA 0.318 4.668 4.350 -0.001 0.000 0.292 271 T C -1.007 173.186 174.700 -0.844 0.000 0.972 271 T CA -0.434 61.279 62.100 -0.644 0.000 0.967 271 T CB 0.615 69.254 68.868 -0.382 0.000 0.926 271 T HN 0.554 nan 8.240 nan 0.000 0.459 272 L N 7.331 128.292 121.223 -0.437 0.000 2.261 272 L HA 0.407 4.747 4.340 -0.001 0.000 0.289 272 L C -2.271 174.548 176.870 -0.086 0.000 1.059 272 L CA -2.382 52.367 54.840 -0.152 0.000 0.816 272 L CB 0.562 42.664 42.059 0.072 0.000 1.191 272 L HN 0.298 nan 8.230 nan 0.000 0.431 273 P HA 0.108 nan 4.420 nan 0.000 0.274 273 P C -0.761 176.524 177.300 -0.024 0.000 1.291 273 P CA -0.332 62.742 63.100 -0.042 0.000 0.815 273 P CB 0.918 32.591 31.700 -0.046 0.000 0.897 274 L N 3.287 124.514 121.223 0.006 0.000 2.387 274 L HA 0.445 4.784 4.340 -0.001 0.000 0.266 274 L C 0.970 177.880 176.870 0.067 0.000 1.059 274 L CA -0.116 54.722 54.840 -0.003 0.000 0.801 274 L CB 1.305 43.366 42.059 0.003 0.000 1.223 274 L HN 0.389 nan 8.230 nan 0.000 0.456 275 S N 0.199 115.947 115.700 0.080 0.000 2.638 275 S HA 0.297 4.766 4.470 -0.001 0.000 0.298 275 S C 0.955 175.652 174.600 0.162 0.000 1.111 275 S CA -0.525 57.746 58.200 0.118 0.000 1.027 275 S CB 0.643 63.894 63.200 0.084 0.000 1.064 275 S HN 0.476 nan 8.310 nan 0.000 0.525 276 F N 2.284 122.262 119.950 0.048 0.000 2.087 276 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 276 F C 2.029 177.830 175.800 0.002 0.000 1.100 276 F CA 2.003 60.006 58.000 0.005 0.000 1.226 276 F CB -0.656 38.274 39.000 -0.116 0.000 0.983 276 F HN 0.742 nan 8.300 nan 0.000 0.479 277 K N 0.211 120.467 120.400 -0.240 0.000 1.991 277 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 277 K C 1.997 178.486 176.600 -0.185 0.000 1.049 277 K CA 2.126 58.220 56.287 -0.321 0.000 0.932 277 K CB -0.551 31.871 32.500 -0.131 0.000 0.717 277 K HN 0.577 nan 8.250 nan 0.000 0.441 278 E N 0.856 121.038 120.200 -0.029 0.000 2.347 278 E HA -0.101 4.248 4.350 -0.001 0.000 0.196 278 E C 1.694 178.378 176.600 0.139 0.000 1.008 278 E CA 1.219 57.669 56.400 0.083 0.000 0.852 278 E CB -0.082 29.734 29.700 0.194 0.000 0.783 278 E HN 0.228 nan 8.360 nan 0.000 0.505 279 S N 0.613 116.354 115.700 0.068 0.000 2.453 279 S HA -0.025 4.445 4.470 -0.001 0.000 0.231 279 S C 1.849 176.458 174.600 0.015 0.000 1.005 279 S CA 0.439 58.692 58.200 0.089 0.000 0.949 279 S CB -0.164 63.126 63.200 0.148 0.000 0.774 279 S HN 0.274 nan 8.310 nan 0.000 0.510 280 L N -0.476 120.695 121.223 -0.087 0.000 2.445 280 L HA 0.372 4.712 4.340 -0.001 0.000 0.207 280 L C 2.265 179.066 176.870 -0.115 0.000 1.053 280 L CA 0.266 55.035 54.840 -0.118 0.000 0.841 280 L CB -0.136 41.782 42.059 -0.235 0.000 1.074 280 L HN 0.234 nan 8.230 nan 0.000 0.479 281 L N -0.497 120.650 121.223 -0.127 0.000 2.131 281 L HA 0.235 4.574 4.340 -0.001 0.000 0.206 281 L C 0.878 177.681 176.870 -0.111 0.000 1.087 281 L CA 0.695 55.470 54.840 -0.108 0.000 0.767 281 L CB -0.374 41.623 42.059 -0.103 0.000 0.917 281 L HN 0.360 nan 8.230 nan 0.000 0.441 282 G N -0.282 108.454 108.800 -0.106 0.000 2.362 282 G HA2 0.164 4.123 3.960 -0.001 0.000 0.656 282 G HA3 0.164 4.123 3.960 -0.001 0.000 0.656 282 G C -1.369 173.451 174.900 -0.133 0.000 1.376 282 G CA -0.506 44.446 45.100 -0.247 0.000 0.971 282 G HN 0.064 nan 8.290 nan 0.000 0.636 283 F N -1.758 118.179 119.950 -0.022 0.000 2.662 283 F HA 0.904 5.430 4.527 -0.001 0.000 0.312 283 F C -0.246 175.564 175.800 0.017 0.000 1.113 283 F CA -1.493 56.507 58.000 -0.000 0.000 0.951 283 F CB 1.647 40.654 39.000 0.013 0.000 1.344 283 F HN 0.616 nan 8.300 nan 0.000 0.462 284 S N 2.180 118.063 115.700 0.304 0.000 2.664 284 S HA 0.527 4.996 4.470 -0.001 0.000 0.262 284 S C -0.929 173.794 174.600 0.205 0.000 1.229 284 S CA -0.836 57.489 58.200 0.207 0.000 1.151 284 S CB 0.694 63.952 63.200 0.097 0.000 1.054 284 S HN 0.431 nan 8.310 nan 0.000 0.483 285 K N 1.709 122.252 120.400 0.239 0.000 2.340 285 K HA 0.732 5.051 4.320 -0.001 0.000 0.244 285 K C -0.644 175.995 176.600 0.065 0.000 0.973 285 K CA -0.703 55.655 56.287 0.117 0.000 0.828 285 K CB 2.007 34.545 32.500 0.064 0.000 1.226 285 K HN 0.423 nan 8.250 nan 0.000 0.437 286 T N 1.353 115.914 114.554 0.012 0.000 2.937 286 T HA 0.449 4.798 4.350 -0.001 0.000 0.297 286 T C -0.678 173.981 174.700 -0.067 0.000 0.991 286 T CA -0.556 61.529 62.100 -0.024 0.000 0.990 286 T CB 0.981 69.843 68.868 -0.010 0.000 0.991 286 T HN 0.406 nan 8.240 nan 0.000 0.440 287 I N 1.880 122.369 120.570 -0.136 0.000 2.846 287 I HA 0.494 4.664 4.170 -0.001 0.000 0.307 287 I C -0.655 175.364 176.117 -0.163 0.000 1.053 287 I CA -1.084 60.095 61.300 -0.202 0.000 1.050 287 I CB 2.087 39.811 38.000 -0.459 0.000 1.239 287 I HN 0.371 nan 8.210 nan 0.000 0.439 288 Q N 4.130 123.851 119.800 -0.132 0.000 2.323 288 Q HA 0.258 4.597 4.340 -0.001 0.000 0.257 288 Q C -0.202 175.806 176.000 0.013 0.000 1.022 288 Q CA -0.095 55.674 55.803 -0.056 0.000 0.919 288 Q CB 0.518 29.244 28.738 -0.021 0.000 1.220 288 Q HN 0.864 nan 8.270 nan 0.000 0.427 289 T N 0.172 114.723 114.554 -0.005 0.000 2.681 289 T HA 0.117 4.466 4.350 -0.001 0.000 0.333 289 T C 1.331 176.010 174.700 -0.035 0.000 1.049 289 T CA -0.660 61.440 62.100 -0.001 0.000 1.002 289 T CB 0.517 69.311 68.868 -0.124 0.000 1.161 289 T HN 0.522 nan 8.240 nan 0.000 0.519 290 I N 1.391 121.745 120.570 -0.359 0.000 3.030 290 I HA 0.021 4.190 4.170 -0.001 0.000 0.270 290 I C 1.544 177.208 176.117 -0.755 0.000 1.211 290 I CA 0.868 61.841 61.300 -0.545 0.000 1.479 290 I CB -1.117 36.370 38.000 -0.855 0.000 1.105 290 I HN 0.789 nan 8.210 nan 0.000 0.447 291 D N -0.559 119.422 120.400 -0.699 0.000 2.201 291 D HA 0.099 4.738 4.640 -0.001 0.000 0.209 291 D C 1.729 177.921 176.300 -0.181 0.000 0.961 291 D CA 1.344 55.020 54.000 -0.539 0.000 0.861 291 D CB -0.249 40.414 40.800 -0.228 0.000 0.997 291 D HN 0.288 nan 8.370 nan 0.000 0.486 292 G N -1.056 107.668 108.800 -0.126 0.000 3.302 292 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.216 292 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.216 292 G C 0.437 175.315 174.900 -0.036 0.000 1.008 292 G CA -0.498 44.572 45.100 -0.051 0.000 0.852 292 G HN 0.155 nan 8.290 nan 0.000 0.485 293 R N 1.151 121.626 120.500 -0.041 0.000 2.822 293 R HA 0.497 4.837 4.340 -0.001 0.000 0.277 293 R C 0.314 176.590 176.300 -0.039 0.000 1.102 293 R CA 0.952 57.035 56.100 -0.029 0.000 1.207 293 R CB 0.375 30.662 30.300 -0.022 0.000 1.139 293 R HN 0.420 nan 8.270 nan 0.000 0.557 294 T N -0.906 113.628 114.554 -0.033 0.000 2.829 294 T HA 0.469 4.818 4.350 -0.001 0.000 0.280 294 T C -0.608 174.062 174.700 -0.050 0.000 0.999 294 T CA -0.905 61.168 62.100 -0.045 0.000 0.983 294 T CB 1.239 70.086 68.868 -0.034 0.000 0.968 294 T HN 0.261 nan 8.240 nan 0.000 0.446 295 L N 5.269 126.442 121.223 -0.083 0.000 2.305 295 L HA 0.640 4.979 4.340 -0.001 0.000 0.284 295 L C -2.591 174.219 176.870 -0.100 0.000 1.013 295 L CA -2.178 52.604 54.840 -0.097 0.000 0.819 295 L CB 1.648 43.607 42.059 -0.166 0.000 1.227 295 L HN 0.504 nan 8.230 nan 0.000 0.417 296 P HA 0.279 nan 4.420 nan 0.000 0.290 296 P C -1.329 175.987 177.300 0.028 0.000 1.276 296 P CA -0.335 62.765 63.100 -0.001 0.000 0.808 296 P CB 1.366 33.084 31.700 0.030 0.000 0.966 297 L N 2.417 123.686 121.223 0.077 0.000 2.305 297 L HA 0.435 4.775 4.340 -0.001 0.000 0.284 297 L C 0.391 177.480 176.870 0.365 0.000 1.013 297 L CA -0.110 54.861 54.840 0.218 0.000 0.819 297 L CB 1.442 43.617 42.059 0.193 0.000 1.227 297 L HN 0.337 nan 8.230 nan 0.000 0.417 298 S N 3.035 118.908 115.700 0.289 0.000 2.570 298 S HA 0.795 5.264 4.470 -0.001 0.000 0.286 298 S C -0.901 173.602 174.600 -0.162 0.000 1.099 298 S CA -0.802 57.451 58.200 0.089 0.000 0.913 298 S CB 2.715 65.943 63.200 0.047 0.000 1.085 298 S HN 0.557 nan 8.310 nan 0.000 0.480 299 R N 0.571 120.752 120.500 -0.532 0.000 2.633 299 R HA 0.395 4.734 4.340 -0.001 0.000 0.255 299 R C -0.686 175.304 176.300 -0.517 0.000 1.106 299 R CA -0.266 55.475 56.100 -0.599 0.000 0.959 299 R CB 1.346 31.058 30.300 -0.980 0.000 1.259 299 R HN 0.470 nan 8.270 nan 0.000 0.453 300 V N 2.316 122.052 119.914 -0.296 0.000 3.523 300 V HA 0.241 4.361 4.120 -0.001 0.000 0.255 300 V C -0.052 175.934 176.094 -0.181 0.000 1.226 300 V CA 0.941 63.116 62.300 -0.209 0.000 1.092 300 V CB 0.637 32.383 31.823 -0.129 0.000 0.817 300 V HN 0.584 nan 8.190 nan 0.000 0.458 301 Q N 2.162 121.856 119.800 -0.177 0.000 2.260 301 Q HA 0.380 4.719 4.340 -0.001 0.000 0.238 301 Q C -2.421 173.500 176.000 -0.132 0.000 0.948 301 Q CA -2.290 53.437 55.803 -0.126 0.000 0.895 301 Q CB 0.648 29.332 28.738 -0.090 0.000 1.218 301 Q HN 0.279 nan 8.270 nan 0.000 0.470 302 P HA 0.013 nan 4.420 nan 0.000 0.266 302 P C -0.596 176.674 177.300 -0.049 0.000 1.195 302 P CA 0.079 63.144 63.100 -0.058 0.000 0.768 302 P CB 0.555 32.236 31.700 -0.032 0.000 0.838 303 V N 3.742 123.633 119.914 -0.037 0.000 2.394 303 V HA 0.158 4.278 4.120 -0.001 0.000 0.282 303 V C 0.644 176.739 176.094 0.003 0.000 1.031 303 V CA -0.517 61.742 62.300 -0.068 0.000 0.881 303 V CB 0.958 32.652 31.823 -0.215 0.000 0.982 303 V HN 0.456 nan 8.190 nan 0.000 0.451 304 Q N 6.807 126.627 119.800 0.034 0.000 2.262 304 Q HA 0.176 4.516 4.340 -0.001 0.000 0.272 304 Q C -1.669 174.399 176.000 0.112 0.000 1.076 304 Q CA -1.355 54.493 55.803 0.074 0.000 0.905 304 Q CB 1.160 29.943 28.738 0.075 0.000 1.182 304 Q HN 0.417 nan 8.270 nan 0.000 0.390 305 P HA -0.226 nan 4.420 nan 0.000 0.217 305 P C 0.337 177.717 177.300 0.132 0.000 1.148 305 P CA 1.664 64.839 63.100 0.125 0.000 0.834 305 P CB 0.279 32.021 31.700 0.070 0.000 0.783 306 S N -2.870 112.891 115.700 0.103 0.000 2.577 306 S HA 0.070 4.540 4.470 -0.001 0.000 0.219 306 S C 0.818 175.485 174.600 0.112 0.000 0.962 306 S CA -0.515 57.737 58.200 0.086 0.000 0.921 306 S CB -0.642 62.589 63.200 0.051 0.000 0.789 306 S HN 0.141 nan 8.310 nan 0.000 0.497 307 Q N 2.088 121.989 119.800 0.169 0.000 2.306 307 Q HA 0.376 4.716 4.340 -0.001 0.000 0.241 307 Q C -0.635 175.508 176.000 0.238 0.000 0.948 307 Q CA -0.067 55.851 55.803 0.192 0.000 0.886 307 Q CB 0.854 29.718 28.738 0.210 0.000 1.227 307 Q HN 0.475 nan 8.270 nan 0.000 0.457 308 T N -0.455 114.205 114.554 0.177 0.000 2.861 308 T HA 0.608 4.958 4.350 -0.001 0.000 0.287 308 T C -0.690 174.109 174.700 0.166 0.000 1.003 308 T CA -0.816 61.361 62.100 0.129 0.000 0.977 308 T CB 1.752 70.662 68.868 0.070 0.000 0.996 308 T HN 0.375 nan 8.240 nan 0.000 0.448 309 S N 1.604 117.415 115.700 0.186 0.000 2.501 309 S HA 0.717 5.187 4.470 -0.001 0.000 0.301 309 S C -0.191 174.490 174.600 0.136 0.000 1.096 309 S CA -0.764 57.548 58.200 0.188 0.000 1.063 309 S CB 1.651 65.077 63.200 0.378 0.000 1.042 309 S HN 0.993 nan 8.310 nan 0.000 0.494 310 T N 2.400 116.936 114.554 -0.030 0.000 2.792 310 T HA 0.565 4.915 4.350 -0.001 0.000 0.280 310 T C -1.647 172.932 174.700 -0.200 0.000 0.990 310 T CA -0.452 61.645 62.100 -0.004 0.000 0.960 310 T CB 0.194 69.064 68.868 0.004 0.000 0.939 310 T HN 0.502 nan 8.240 nan 0.000 0.439 311 Y N 5.484 125.807 120.300 0.038 0.000 2.854 311 Y HA 0.355 4.905 4.550 -0.001 0.000 0.330 311 Y C -2.150 173.759 175.900 0.016 0.000 1.037 311 Y CA -2.436 55.682 58.100 0.030 0.000 1.263 311 Y CB 0.948 39.424 38.460 0.027 0.000 1.120 311 Y HN 0.530 nan 8.280 nan 0.000 0.532 312 P HA -0.044 nan 4.420 nan 0.000 0.263 312 P C 0.955 178.296 177.300 0.068 0.000 1.175 312 P CA 1.676 64.809 63.100 0.055 0.000 0.761 312 P CB 0.633 32.347 31.700 0.024 0.000 0.794 313 G N 2.099 110.931 108.800 0.054 0.000 2.162 313 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 313 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 313 G C 0.685 175.618 174.900 0.054 0.000 0.976 313 G CA -0.097 45.034 45.100 0.051 0.000 0.655 313 G HN 0.530 nan 8.290 nan 0.000 0.533 314 Q N 0.167 119.995 119.800 0.047 0.000 2.220 314 Q HA 0.343 4.683 4.340 -0.001 0.000 0.205 314 Q C 1.522 177.480 176.000 -0.071 0.000 0.865 314 Q CA 0.668 56.469 55.803 -0.004 0.000 0.960 314 Q CB 0.583 29.317 28.738 -0.007 0.000 1.097 314 Q HN 0.625 nan 8.270 nan 0.000 0.493 315 G N 0.139 108.928 108.800 -0.019 0.000 2.630 315 G HA2 0.424 4.383 3.960 -0.001 0.000 0.223 315 G HA3 0.424 4.383 3.960 -0.001 0.000 0.223 315 G C 0.189 175.121 174.900 0.053 0.000 1.434 315 G CA -0.491 44.582 45.100 -0.045 0.000 1.057 315 G HN -0.002 nan 8.290 nan 0.000 0.570 316 M N 1.779 121.419 119.600 0.068 0.000 2.255 316 M HA 0.283 4.763 4.480 -0.001 0.000 0.336 316 M C -2.125 174.217 176.300 0.070 0.000 1.135 316 M CA -2.350 53.042 55.300 0.154 0.000 1.145 316 M CB 0.809 33.471 32.600 0.104 0.000 1.473 316 M HN 0.216 nan 8.290 nan 0.000 0.462 317 P HA 0.102 nan 4.420 nan 0.000 0.274 317 P C -0.517 176.758 177.300 -0.042 0.000 1.231 317 P CA -0.177 62.854 63.100 -0.115 0.000 0.790 317 P CB -0.051 31.460 31.700 -0.315 0.000 0.951 318 T N -0.529 114.010 114.554 -0.025 0.000 2.761 318 T HA 0.239 4.588 4.350 -0.001 0.000 0.296 318 T C -1.901 172.806 174.700 0.012 0.000 0.934 318 T CA -1.902 60.200 62.100 0.003 0.000 1.091 318 T CB 0.277 69.148 68.868 0.005 0.000 0.896 318 T HN 0.170 nan 8.240 nan 0.000 0.515 319 P HA -0.232 nan 4.420 nan 0.000 0.218 319 P C 1.564 178.903 177.300 0.066 0.000 1.154 319 P CA 1.255 64.411 63.100 0.094 0.000 0.872 319 P CB 0.137 31.912 31.700 0.125 0.000 0.790 320 K N -0.788 119.637 120.400 0.041 0.000 1.973 320 K HA -0.164 4.155 4.320 -0.001 0.000 0.212 320 K C 0.644 177.252 176.600 0.013 0.000 1.047 320 K CA 1.685 57.989 56.287 0.028 0.000 0.937 320 K CB -0.371 32.139 32.500 0.018 0.000 0.721 320 K HN -0.010 nan 8.250 nan 0.000 0.440 321 N N 0.838 119.540 118.700 0.003 0.000 2.804 321 N HA 0.200 4.939 4.740 -0.001 0.000 0.251 321 N C -2.229 173.265 175.510 -0.026 0.000 1.250 321 N CA -2.289 50.755 53.050 -0.010 0.000 0.820 321 N CB 1.638 40.121 38.487 -0.007 0.000 1.156 321 N HN 0.008 nan 8.380 nan 0.000 0.512 322 P HA -0.178 nan 4.420 nan 0.000 0.219 322 P C 0.721 177.965 177.300 -0.093 0.000 1.145 322 P CA 1.064 64.113 63.100 -0.086 0.000 0.813 322 P CB 0.331 31.965 31.700 -0.110 0.000 0.771 323 S N -1.107 114.558 115.700 -0.059 0.000 2.399 323 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 323 S C 1.212 175.794 174.600 -0.030 0.000 1.022 323 S CA 0.879 59.052 58.200 -0.044 0.000 0.983 323 S CB -0.401 62.783 63.200 -0.027 0.000 0.803 323 S HN 0.271 nan 8.310 nan 0.000 0.480 324 Q N 1.285 121.070 119.800 -0.025 0.000 2.243 324 Q HA 0.408 4.747 4.340 -0.001 0.000 0.252 324 Q C -0.133 175.861 176.000 -0.011 0.000 0.909 324 Q CA 0.146 55.944 55.803 -0.010 0.000 0.922 324 Q CB 1.063 29.799 28.738 -0.004 0.000 1.215 324 Q HN 0.306 nan 8.270 nan 0.000 0.427 325 R N 0.308 120.814 120.500 0.009 0.000 2.778 325 R HA 0.608 4.947 4.340 -0.001 0.000 0.277 325 R C 0.348 176.665 176.300 0.030 0.000 0.977 325 R CA -0.634 55.481 56.100 0.026 0.000 0.950 325 R CB 1.552 31.891 30.300 0.065 0.000 1.165 325 R HN 0.723 nan 8.270 nan 0.000 0.474 326 G N 0.874 109.694 108.800 0.032 0.000 2.516 326 G HA2 0.092 4.051 3.960 -0.001 0.000 0.276 326 G HA3 0.092 4.051 3.960 -0.001 0.000 0.276 326 G C -0.201 174.717 174.900 0.030 0.000 1.390 326 G CA -0.494 44.622 45.100 0.027 0.000 1.050 326 G HN 0.597 nan 8.290 nan 0.000 0.519 327 N N -2.014 116.704 118.700 0.030 0.000 2.604 327 N HA 0.570 5.309 4.740 -0.001 0.000 0.297 327 N C -1.111 174.423 175.510 0.039 0.000 1.266 327 N CA -0.701 52.375 53.050 0.045 0.000 0.961 327 N CB 1.452 39.969 38.487 0.051 0.000 1.166 327 N HN 0.369 nan 8.380 nan 0.000 0.601 328 L N 0.994 122.269 121.223 0.086 0.000 2.381 328 L HA 0.550 4.890 4.340 -0.001 0.000 0.274 328 L C -1.754 175.219 176.870 0.172 0.000 0.988 328 L CA -0.541 54.351 54.840 0.087 0.000 0.824 328 L CB 1.196 43.289 42.059 0.056 0.000 1.263 328 L HN 0.402 nan 8.230 nan 0.000 0.410 329 I N 6.083 126.739 120.570 0.142 0.000 2.354 329 I HA 0.446 4.616 4.170 -0.001 0.000 0.292 329 I C -0.330 175.873 176.117 0.144 0.000 0.989 329 I CA -0.679 60.706 61.300 0.142 0.000 1.188 329 I CB 1.587 39.638 38.000 0.086 0.000 1.342 329 I HN 0.297 nan 8.210 nan 0.000 0.457 330 V N 7.002 126.991 119.914 0.125 0.000 2.435 330 V HA 0.463 4.582 4.120 -0.001 0.000 0.290 330 V C 0.200 176.119 176.094 -0.292 0.000 1.030 330 V CA -0.758 61.539 62.300 -0.005 0.000 0.881 330 V CB 2.097 33.934 31.823 0.023 0.000 0.983 330 V HN 0.673 nan 8.190 nan 0.000 0.445 331 K N 2.985 123.155 120.400 -0.383 0.000 2.350 331 K HA 0.726 5.045 4.320 -0.001 0.000 0.241 331 K C -1.779 174.462 176.600 -0.598 0.000 0.994 331 K CA -0.745 55.297 56.287 -0.407 0.000 0.839 331 K CB 2.309 34.712 32.500 -0.162 0.000 1.244 331 K HN 0.558 nan 8.250 nan 0.000 0.443 332 Y N 0.267 120.571 120.300 0.007 0.000 2.446 332 Y HA 0.341 4.890 4.550 -0.001 0.000 0.345 332 Y C -0.216 175.665 175.900 -0.031 0.000 0.984 332 Y CA -1.002 57.083 58.100 -0.026 0.000 1.058 332 Y CB 1.772 40.240 38.460 0.012 0.000 1.220 332 Y HN 0.340 nan 8.280 nan 0.000 0.455 333 K N 2.377 122.825 120.400 0.080 0.000 2.533 333 K HA 0.393 4.713 4.320 -0.001 0.000 0.207 333 K C -1.313 175.333 176.600 0.077 0.000 1.052 333 K CA -0.492 55.819 56.287 0.040 0.000 1.030 333 K CB 0.521 33.007 32.500 -0.022 0.000 1.522 333 K HN 0.577 nan 8.250 nan 0.000 0.543 334 V N 4.099 124.087 119.914 0.123 0.000 2.420 334 V HA 0.013 4.133 4.120 -0.001 0.000 0.274 334 V C -0.259 175.961 176.094 0.211 0.000 1.003 334 V CA 0.035 62.443 62.300 0.180 0.000 1.092 334 V CB -0.090 31.875 31.823 0.238 0.000 1.002 334 V HN 0.816 nan 8.190 nan 0.000 0.473 335 D N 6.573 127.095 120.400 0.204 0.000 2.383 335 D HA 0.060 4.700 4.640 -0.001 0.000 0.252 335 D C -0.962 175.537 176.300 0.333 0.000 1.166 335 D CA -0.153 53.967 54.000 0.201 0.000 0.879 335 D CB 0.712 41.589 40.800 0.129 0.000 1.164 335 D HN 0.585 nan 8.370 nan 0.000 0.462 336 Y N 2.940 123.251 120.300 0.018 0.000 2.419 336 Y HA 0.331 4.881 4.550 -0.001 0.000 0.328 336 Y C -1.600 174.236 175.900 -0.106 0.000 1.162 336 Y CA -2.445 55.609 58.100 -0.076 0.000 1.174 336 Y CB 1.230 39.627 38.460 -0.105 0.000 1.228 336 Y HN 0.335 nan 8.280 nan 0.000 0.473 337 P HA 0.208 nan 4.420 nan 0.000 0.271 337 P C 0.641 177.893 177.300 -0.081 0.000 1.233 337 P CA 0.356 63.358 63.100 -0.164 0.000 0.764 337 P CB 0.534 32.042 31.700 -0.320 0.000 0.825 338 I N 1.131 121.685 120.570 -0.027 0.000 2.179 338 I HA -0.168 4.002 4.170 -0.001 0.000 0.242 338 I C 1.136 177.240 176.117 -0.022 0.000 1.088 338 I CA 1.573 62.868 61.300 -0.009 0.000 1.357 338 I CB -0.233 37.767 38.000 -0.001 0.000 1.051 338 I HN 0.377 nan 8.210 nan 0.000 0.409 339 S N 1.962 117.643 115.700 -0.032 0.000 2.664 339 S HA 0.519 4.988 4.470 -0.001 0.000 0.262 339 S C -0.534 174.040 174.600 -0.044 0.000 1.229 339 S CA -0.966 57.216 58.200 -0.031 0.000 1.151 339 S CB 0.259 63.448 63.200 -0.018 0.000 1.054 339 S HN 0.183 nan 8.310 nan 0.000 0.483 340 L N 3.150 124.334 121.223 -0.064 0.000 2.462 340 L HA 0.397 4.736 4.340 -0.001 0.000 0.272 340 L C 0.898 177.747 176.870 -0.036 0.000 1.166 340 L CA -0.673 54.127 54.840 -0.067 0.000 0.880 340 L CB -0.798 41.206 42.059 -0.090 0.000 1.142 340 L HN 0.744 nan 8.230 nan 0.000 0.473 341 N N 1.290 119.976 118.700 -0.023 0.000 2.255 341 N HA -0.080 4.659 4.740 -0.001 0.000 0.260 341 N C 0.620 176.122 175.510 -0.012 0.000 1.288 341 N CA 0.149 53.191 53.050 -0.014 0.000 0.894 341 N CB 0.029 38.512 38.487 -0.007 0.000 1.033 341 N HN 0.676 nan 8.380 nan 0.000 0.477 342 D N -0.840 119.556 120.400 -0.007 0.000 2.119 342 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 342 D C 1.938 178.236 176.300 -0.003 0.000 0.987 342 D CA 2.129 56.126 54.000 -0.005 0.000 0.858 342 D CB -0.761 40.038 40.800 -0.002 0.000 1.008 342 D HN 0.615 nan 8.370 nan 0.000 0.450 343 A N 0.767 123.587 122.820 -0.000 0.000 1.940 343 A HA -0.304 4.016 4.320 -0.001 0.000 0.221 343 A C 2.194 179.780 177.584 0.004 0.000 1.190 343 A CA 2.317 54.355 52.037 0.003 0.000 0.647 343 A CB -0.878 18.125 19.000 0.005 0.000 0.821 343 A HN 0.426 nan 8.150 nan 0.000 0.457 344 Q N -1.055 118.746 119.800 0.001 0.000 2.020 344 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 344 Q C 2.002 177.996 176.000 -0.009 0.000 0.982 344 Q CA 1.684 57.487 55.803 0.000 0.000 0.838 344 Q CB -0.179 28.552 28.738 -0.013 0.000 0.899 344 Q HN 0.683 nan 8.270 nan 0.000 0.423 345 K N 0.411 120.801 120.400 -0.016 0.000 2.633 345 K HA -0.122 4.197 4.320 -0.001 0.000 0.193 345 K C 1.181 177.776 176.600 -0.007 0.000 1.033 345 K CA 0.481 56.757 56.287 -0.018 0.000 0.980 345 K CB 0.217 32.707 32.500 -0.017 0.000 0.800 345 K HN 0.070 nan 8.250 nan 0.000 0.493 346 R N -1.306 119.194 120.500 -0.001 0.000 2.055 346 R HA 0.227 4.566 4.340 -0.001 0.000 0.190 346 R C 2.211 178.517 176.300 0.010 0.000 1.443 346 R CA 0.620 56.723 56.100 0.004 0.000 1.188 346 R CB -0.623 29.680 30.300 0.005 0.000 1.068 346 R HN 0.092 nan 8.270 nan 0.000 0.475 347 A N 2.094 124.923 122.820 0.015 0.000 1.944 347 A HA -0.279 4.041 4.320 -0.001 0.000 0.222 347 A C 2.159 179.760 177.584 0.029 0.000 1.237 347 A CA 2.065 54.115 52.037 0.022 0.000 0.668 347 A CB -1.149 17.868 19.000 0.028 0.000 0.830 347 A HN 0.319 nan 8.150 nan 0.000 0.471 348 I N -0.466 120.124 120.570 0.034 0.000 2.121 348 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 348 I C 1.560 177.697 176.117 0.033 0.000 1.047 348 I CA 1.560 62.885 61.300 0.041 0.000 1.308 348 I CB -0.673 37.337 38.000 0.018 0.000 1.015 348 I HN 0.459 nan 8.210 nan 0.000 0.410 349 D N 0.000 120.413 120.400 0.022 0.000 6.856 349 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 349 D CA 0.000 54.012 54.000 0.019 0.000 0.868 349 D CB 0.000 40.808 40.800 0.014 0.000 0.688 349 D HN 0.000 nan 8.370 nan 0.000 0.683