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 1nte_1_A DATA FIRST_RESID 192 DATA SEQUENCE GAMDPRTITM HKDSTGHVGF IFKNGKITSI VKDSSAARNG LLTEHNICEI DATA SEQUENCE NGQNVIGLKD SQIADILSTS GTVVTITIMP AF 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 192 G HA2 0.000 nan 3.960 nan 0.000 0.244 192 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 192 G C 0.000 174.934 174.900 0.057 0.000 0.946 192 G CA 0.000 45.121 45.100 0.034 0.000 0.502 193 A N -0.627 122.233 122.820 0.067 0.000 1.933 193 A HA 0.123 4.461 4.320 0.030 0.000 0.218 193 A C 2.128 179.782 177.584 0.118 0.000 1.175 193 A CA 2.317 54.411 52.037 0.095 0.000 0.628 193 A CB -0.396 18.661 19.000 0.095 0.000 0.814 193 A HN 0.428 nan 8.150 nan 0.000 0.444 194 M N 0.320 119.984 119.600 0.106 0.000 2.502 194 M HA 0.139 4.637 4.480 0.030 0.000 0.243 194 M C -0.644 175.708 176.300 0.088 0.000 1.130 194 M CA 0.199 55.571 55.300 0.119 0.000 1.055 194 M CB -0.682 31.974 32.600 0.093 0.000 1.457 194 M HN 0.210 nan 8.290 nan 0.000 0.488 195 D N 1.106 121.550 120.400 0.074 0.000 2.272 195 D HA 0.421 5.079 4.640 0.030 0.000 0.247 195 D C -2.307 174.027 176.300 0.056 0.000 0.990 195 D CA -1.427 52.605 54.000 0.053 0.000 0.931 195 D CB 1.090 41.913 40.800 0.038 0.000 1.195 195 D HN -0.017 nan 8.370 nan 0.000 0.477 196 P HA 0.122 nan 4.420 nan 0.000 0.269 196 P C -0.305 177.006 177.300 0.018 0.000 1.215 196 P CA -0.093 63.026 63.100 0.032 0.000 0.780 196 P CB 0.604 32.313 31.700 0.014 0.000 0.898 197 R N -0.553 119.947 120.500 0.001 0.000 2.725 197 R HA 0.729 5.087 4.340 0.030 0.000 0.277 197 R C -1.288 174.983 176.300 -0.047 0.000 0.987 197 R CA -0.745 55.338 56.100 -0.028 0.000 0.901 197 R CB 0.871 31.143 30.300 -0.046 0.000 1.207 197 R HN 0.204 nan 8.270 nan 0.000 0.463 198 T N 3.413 117.939 114.554 -0.046 0.000 2.779 198 T HA 0.480 4.848 4.350 0.030 0.000 0.280 198 T C -0.406 174.256 174.700 -0.062 0.000 0.987 198 T CA -0.588 61.480 62.100 -0.054 0.000 0.966 198 T CB 0.780 69.625 68.868 -0.038 0.000 0.933 198 T HN 0.332 nan 8.240 nan 0.000 0.442 199 I N 3.217 123.738 120.570 -0.081 0.000 2.436 199 I HA 0.332 4.520 4.170 0.030 0.000 0.289 199 I C 0.315 176.379 176.117 -0.088 0.000 1.010 199 I CA -0.626 60.623 61.300 -0.085 0.000 1.098 199 I CB 1.688 39.618 38.000 -0.116 0.000 1.266 199 I HN 0.526 nan 8.210 nan 0.000 0.434 200 T N 7.663 122.169 114.554 -0.080 0.000 2.767 200 T HA 0.684 5.052 4.350 0.030 0.000 0.284 200 T C 0.145 174.745 174.700 -0.166 0.000 0.973 200 T CA -0.356 61.668 62.100 -0.126 0.000 0.996 200 T CB 1.163 69.973 68.868 -0.096 0.000 0.927 200 T HN 0.376 nan 8.240 nan 0.000 0.456 201 M N 2.472 121.922 119.600 -0.250 0.000 2.716 201 M HA 0.499 4.997 4.480 0.030 0.000 0.307 201 M C -0.613 175.383 176.300 -0.507 0.000 1.223 201 M CA -0.956 54.214 55.300 -0.217 0.000 0.871 201 M CB 2.041 34.611 32.600 -0.049 0.000 1.739 201 M HN 0.520 nan 8.290 nan 0.000 0.475 202 H N 0.634 119.725 119.070 0.035 0.000 2.589 202 H HA 0.386 4.962 4.556 0.034 0.000 0.351 202 H C -1.112 174.239 175.328 0.038 0.000 1.074 202 H CA -0.826 55.239 56.048 0.029 0.000 1.203 202 H CB 1.565 31.339 29.762 0.020 0.000 1.558 202 H HN 0.478 nan 8.280 nan 0.000 0.522 203 K N 2.140 122.613 120.400 0.121 0.000 2.382 203 K HA 0.003 4.341 4.320 0.030 0.000 0.275 203 K C 0.361 177.014 176.600 0.088 0.000 1.009 203 K CA -0.227 56.109 56.287 0.082 0.000 0.970 203 K CB 0.605 33.124 32.500 0.032 0.000 0.934 203 K HN 0.621 nan 8.250 nan 0.000 0.479 204 D N 0.390 120.845 120.400 0.091 0.000 2.398 204 D HA -0.070 4.588 4.640 0.030 0.000 0.264 204 D C 0.801 177.142 176.300 0.069 0.000 1.263 204 D CA -0.335 53.716 54.000 0.086 0.000 1.037 204 D CB 0.271 41.132 40.800 0.103 0.000 1.101 204 D HN 0.375 nan 8.370 nan 0.000 0.551 205 S N -2.373 113.365 115.700 0.064 0.000 2.515 205 S HA -0.104 4.383 4.470 0.030 0.000 0.231 205 S C 1.386 176.017 174.600 0.052 0.000 0.987 205 S CA 0.948 59.176 58.200 0.047 0.000 0.936 205 S CB -1.101 62.121 63.200 0.038 0.000 0.766 205 S HN 0.700 nan 8.310 nan 0.000 0.528 206 T N -3.363 111.249 114.554 0.097 0.000 3.129 206 T HA 0.583 4.951 4.350 0.030 0.000 0.267 206 T C 1.252 175.916 174.700 -0.059 0.000 1.018 206 T CA 0.222 62.388 62.100 0.109 0.000 0.903 206 T CB 0.144 69.154 68.868 0.238 0.000 1.067 206 T HN 1.070 nan 8.240 nan 0.000 0.549 207 G N 1.631 110.375 108.800 -0.093 0.000 2.132 207 G HA2 -0.171 3.807 3.960 0.030 0.000 0.228 207 G HA3 -0.171 3.807 3.960 0.030 0.000 0.228 207 G C -0.253 174.437 174.900 -0.350 0.000 1.000 207 G CA -0.267 44.695 45.100 -0.228 0.000 0.693 207 G HN 0.730 nan 8.290 nan 0.000 0.515 208 H N -0.836 118.238 119.070 0.007 0.000 2.529 208 H HA 0.516 5.089 4.556 0.028 0.000 0.348 208 H C 1.174 176.516 175.328 0.023 0.000 1.152 208 H CA 0.040 56.086 56.048 -0.003 0.000 1.202 208 H CB 2.214 31.967 29.762 -0.015 0.000 1.562 208 H HN 0.438 nan 8.280 nan 0.000 0.515 209 V N -0.655 119.349 119.914 0.150 0.000 3.431 209 V HA 0.403 4.541 4.120 0.030 0.000 0.253 209 V C 1.079 177.284 176.094 0.185 0.000 1.184 209 V CA 0.787 63.181 62.300 0.156 0.000 1.104 209 V CB 0.500 32.426 31.823 0.172 0.000 0.799 209 V HN 1.015 nan 8.190 nan 0.000 0.462 210 G N 0.857 109.763 108.800 0.177 0.000 2.330 210 G HA2 0.024 4.001 3.960 0.030 0.000 0.125 210 G HA3 0.024 4.001 3.960 0.030 0.000 0.125 210 G C -0.568 174.490 174.900 0.263 0.000 1.060 210 G CA -0.129 45.069 45.100 0.164 0.000 0.743 210 G HN 1.533 nan 8.290 nan 0.000 0.480 211 F N -1.562 118.434 119.950 0.076 0.000 2.713 211 F HA 0.889 5.418 4.527 0.005 0.000 0.311 211 F C -1.310 174.569 175.800 0.132 0.000 1.141 211 F CA -2.138 55.914 58.000 0.087 0.000 0.939 211 F CB 0.965 40.014 39.000 0.083 0.000 1.325 211 F HN 0.233 nan 8.300 nan 0.000 0.453 212 I N 2.123 122.841 120.570 0.246 0.000 3.002 212 I HA 0.869 5.057 4.170 0.030 0.000 0.310 212 I C -1.409 174.954 176.117 0.410 0.000 1.087 212 I CA -1.745 59.640 61.300 0.143 0.000 1.017 212 I CB 2.221 40.217 38.000 -0.006 0.000 1.226 212 I HN 0.746 nan 8.210 nan 0.000 0.443 213 F N 2.588 122.619 119.950 0.135 0.000 2.685 213 F HA 0.846 5.388 4.527 0.024 0.000 0.315 213 F C -1.489 174.356 175.800 0.076 0.000 1.126 213 F CA -0.971 57.120 58.000 0.151 0.000 0.950 213 F CB 1.303 40.446 39.000 0.237 0.000 1.360 213 F HN 0.391 nan 8.300 nan 0.000 0.469 214 K N 1.105 121.606 120.400 0.167 0.000 2.550 214 K HA 0.387 4.725 4.320 0.030 0.000 0.252 214 K C -1.165 175.526 176.600 0.151 0.000 0.943 214 K CA -0.647 55.665 56.287 0.042 0.000 0.806 214 K CB 1.088 33.588 32.500 0.000 0.000 1.289 214 K HN 0.788 nan 8.250 nan 0.000 0.435 215 N N 3.162 121.946 118.700 0.139 0.000 2.714 215 N HA -0.257 4.501 4.740 0.030 0.000 0.252 215 N C 0.434 176.044 175.510 0.165 0.000 1.014 215 N CA 1.088 54.218 53.050 0.134 0.000 0.735 215 N CB -0.868 37.663 38.487 0.073 0.000 0.924 215 N HN 1.033 nan 8.380 nan 0.000 0.540 216 G N -0.687 108.282 108.800 0.281 0.000 2.184 216 G HA2 -0.397 3.581 3.960 0.030 0.000 0.264 216 G HA3 -0.397 3.581 3.960 0.030 0.000 0.264 216 G C 0.043 175.023 174.900 0.133 0.000 0.975 216 G CA 0.845 46.049 45.100 0.174 0.000 0.642 216 G HN 0.577 nan 8.290 nan 0.000 0.536 217 K N 0.482 120.997 120.400 0.191 0.000 2.206 217 K HA 0.646 4.984 4.320 0.030 0.000 0.264 217 K C 0.496 177.225 176.600 0.215 0.000 0.967 217 K CA -1.099 55.269 56.287 0.135 0.000 0.844 217 K CB 0.651 33.201 32.500 0.083 0.000 1.099 217 K HN 0.170 nan 8.250 nan 0.000 0.441 218 I N 3.967 124.633 120.570 0.160 0.000 2.598 218 I HA -0.065 4.123 4.170 0.030 0.000 0.284 218 I C 1.457 177.673 176.117 0.164 0.000 1.140 218 I CA 0.326 61.747 61.300 0.201 0.000 1.420 218 I CB 1.136 39.150 38.000 0.023 0.000 1.387 218 I HN 0.826 nan 8.210 nan 0.000 0.553 219 T N 0.060 114.729 114.554 0.191 0.000 2.978 219 T HA 0.158 4.526 4.350 0.030 0.000 0.248 219 T C 0.541 175.300 174.700 0.097 0.000 1.018 219 T CA -0.193 61.977 62.100 0.117 0.000 1.026 219 T CB 0.496 69.419 68.868 0.092 0.000 1.032 219 T HN 0.489 nan 8.240 nan 0.000 0.485 220 S N 0.255 116.033 115.700 0.130 0.000 2.535 220 S HA 0.622 5.110 4.470 0.030 0.000 0.272 220 S C -1.929 172.756 174.600 0.141 0.000 1.149 220 S CA -0.903 57.357 58.200 0.101 0.000 0.888 220 S CB 0.987 64.228 63.200 0.068 0.000 1.110 220 S HN 0.255 nan 8.310 nan 0.000 0.463 221 I N 3.592 124.224 120.570 0.103 0.000 2.460 221 I HA 0.429 4.617 4.170 0.030 0.000 0.298 221 I C 0.076 176.241 176.117 0.081 0.000 0.989 221 I CA -0.856 60.513 61.300 0.115 0.000 1.173 221 I CB 1.533 39.572 38.000 0.067 0.000 1.338 221 I HN 0.406 nan 8.210 nan 0.000 0.456 222 V N 5.632 125.598 119.914 0.087 0.000 2.508 222 V HA 0.098 4.235 4.120 0.030 0.000 0.281 222 V C 0.794 176.912 176.094 0.040 0.000 1.041 222 V CA -0.697 61.632 62.300 0.049 0.000 1.016 222 V CB 0.677 32.523 31.823 0.037 0.000 0.984 222 V HN 0.688 nan 8.190 nan 0.000 0.478 223 K N 4.213 124.628 120.400 0.025 0.000 2.489 223 K HA -0.023 4.315 4.320 0.030 0.000 0.278 223 K C 0.379 176.992 176.600 0.021 0.000 1.000 223 K CA 0.352 56.651 56.287 0.020 0.000 1.012 223 K CB 0.068 32.576 32.500 0.012 0.000 0.903 223 K HN 0.841 nan 8.250 nan 0.000 0.485 224 D N 0.772 121.185 120.400 0.022 0.000 3.077 224 D HA -0.167 4.491 4.640 0.030 0.000 0.212 224 D C -0.193 176.126 176.300 0.032 0.000 1.125 224 D CA 1.525 55.538 54.000 0.023 0.000 0.970 224 D CB -1.395 39.415 40.800 0.017 0.000 1.110 224 D HN 0.644 nan 8.370 nan 0.000 0.419 225 S N -1.521 114.204 115.700 0.041 0.000 2.681 225 S HA 0.484 4.972 4.470 0.030 0.000 0.270 225 S C 1.454 176.092 174.600 0.064 0.000 1.209 225 S CA 0.283 58.517 58.200 0.058 0.000 0.988 225 S CB 2.214 65.458 63.200 0.073 0.000 1.006 225 S HN 0.006 nan 8.310 nan 0.000 0.558 226 S N 0.608 116.356 115.700 0.080 0.000 2.370 226 S HA -0.112 4.376 4.470 0.030 0.000 0.226 226 S C 2.092 176.732 174.600 0.066 0.000 1.033 226 S CA 1.417 59.666 58.200 0.082 0.000 1.011 226 S CB -1.311 61.951 63.200 0.102 0.000 0.852 226 S HN 0.952 nan 8.310 nan 0.000 0.457 227 A N 1.274 124.146 122.820 0.086 0.000 1.908 227 A HA 0.113 4.451 4.320 0.030 0.000 0.218 227 A C 2.450 180.049 177.584 0.026 0.000 1.181 227 A CA 1.988 54.063 52.037 0.063 0.000 0.627 227 A CB -1.366 17.721 19.000 0.145 0.000 0.818 227 A HN 0.739 nan 8.150 nan 0.000 0.445 228 A N -0.316 122.528 122.820 0.040 0.000 1.873 228 A HA -0.147 4.191 4.320 0.030 0.000 0.215 228 A C 2.241 179.832 177.584 0.012 0.000 1.186 228 A CA 1.505 53.555 52.037 0.021 0.000 0.616 228 A CB -0.461 18.555 19.000 0.028 0.000 0.823 228 A HN 0.546 nan 8.150 nan 0.000 0.442 229 R N -0.320 120.193 120.500 0.022 0.000 2.096 229 R HA -0.046 4.311 4.340 0.030 0.000 0.235 229 R C 1.027 177.334 176.300 0.011 0.000 1.127 229 R CA 1.379 57.491 56.100 0.020 0.000 0.968 229 R CB -0.214 30.106 30.300 0.033 0.000 0.861 229 R HN 0.490 nan 8.270 nan 0.000 0.440 230 N N -0.573 118.131 118.700 0.007 0.000 2.280 230 N HA 0.032 4.790 4.740 0.030 0.000 0.192 230 N C 0.459 175.949 175.510 -0.034 0.000 1.109 230 N CA 0.859 53.905 53.050 -0.006 0.000 0.855 230 N CB 1.453 39.939 38.487 -0.002 0.000 0.974 230 N HN 0.368 nan 8.380 nan 0.000 0.482 231 G N 1.496 110.271 108.800 -0.041 0.000 2.171 231 G HA2 -0.254 3.724 3.960 0.030 0.000 0.238 231 G HA3 -0.254 3.724 3.960 0.030 0.000 0.238 231 G C -0.115 174.717 174.900 -0.113 0.000 1.039 231 G CA -0.255 44.805 45.100 -0.067 0.000 0.759 231 G HN 0.274 nan 8.290 nan 0.000 0.501 232 L N 0.207 121.358 121.223 -0.120 0.000 2.490 232 L HA 0.579 4.937 4.340 0.030 0.000 0.274 232 L C 0.601 177.357 176.870 -0.189 0.000 1.201 232 L CA 0.356 55.083 54.840 -0.188 0.000 0.869 232 L CB 0.489 42.416 42.059 -0.220 0.000 1.123 232 L HN 0.233 nan 8.230 nan 0.000 0.484 233 L N 3.747 124.807 121.223 -0.273 0.000 2.346 233 L HA 0.498 4.856 4.340 0.030 0.000 0.274 233 L C 0.435 177.221 176.870 -0.139 0.000 1.007 233 L CA -0.886 53.792 54.840 -0.270 0.000 0.818 233 L CB 1.836 43.547 42.059 -0.580 0.000 1.284 233 L HN 0.711 nan 8.230 nan 0.000 0.424 234 T N -1.811 112.732 114.554 -0.017 0.000 2.813 234 T HA 0.149 4.517 4.350 0.030 0.000 0.297 234 T C 0.507 175.314 174.700 0.178 0.000 1.036 234 T CA -0.358 61.781 62.100 0.065 0.000 1.044 234 T CB 0.889 69.789 68.868 0.054 0.000 0.993 234 T HN 0.713 nan 8.240 nan 0.000 0.535 235 E N -0.828 119.441 120.200 0.114 0.000 2.971 235 E HA -0.188 4.180 4.350 0.030 0.000 0.278 235 E C -0.604 175.972 176.600 -0.041 0.000 1.009 235 E CA 1.037 57.458 56.400 0.035 0.000 0.862 235 E CB -2.267 27.418 29.700 -0.025 0.000 1.436 235 E HN 0.899 nan 8.360 nan 0.000 0.434 236 H N 0.000 119.030 119.070 -0.067 0.000 2.524 236 H HA 0.477 5.049 4.556 0.026 0.000 0.353 236 H C 0.297 175.587 175.328 -0.064 0.000 1.136 236 H CA -0.555 55.446 56.048 -0.078 0.000 1.193 236 H CB 0.975 30.681 29.762 -0.092 0.000 1.558 236 H HN 0.006 nan 8.280 nan 0.000 0.515 237 N N 1.385 120.093 118.700 0.014 0.000 2.518 237 N HA 0.276 5.034 4.740 0.030 0.000 0.283 237 N C -0.447 175.049 175.510 -0.023 0.000 1.119 237 N CA -0.485 52.563 53.050 -0.004 0.000 0.983 237 N CB 1.305 39.782 38.487 -0.016 0.000 1.139 237 N HN 0.377 nan 8.380 nan 0.000 0.465 238 I N 1.454 121.989 120.570 -0.058 0.000 2.379 238 I HA 0.014 4.202 4.170 0.030 0.000 0.290 238 I C 0.755 176.831 176.117 -0.069 0.000 1.063 238 I CA -0.256 60.983 61.300 -0.103 0.000 1.351 238 I CB 0.545 38.436 38.000 -0.182 0.000 1.410 238 I HN 0.743 nan 8.210 nan 0.000 0.505 239 C N 5.385 124.651 119.300 -0.057 0.000 2.480 239 C HA 0.229 4.707 4.460 0.030 0.000 0.304 239 C C 0.917 175.883 174.990 -0.039 0.000 1.399 239 C CA 0.372 59.368 59.018 -0.037 0.000 1.900 239 C CB -0.279 27.446 27.740 -0.025 0.000 2.194 239 C HN 0.735 nan 8.230 nan 0.000 0.550 240 E N 0.012 120.184 120.200 -0.046 0.000 2.317 240 E HA 0.585 4.952 4.350 0.030 0.000 0.270 240 E C -1.465 175.104 176.600 -0.051 0.000 0.885 240 E CA -0.256 56.119 56.400 -0.041 0.000 0.760 240 E CB 2.097 31.778 29.700 -0.032 0.000 1.227 240 E HN 0.343 nan 8.360 nan 0.000 0.434 241 I N 2.584 123.129 120.570 -0.042 0.000 2.418 241 I HA 0.223 4.411 4.170 0.030 0.000 0.287 241 I C -0.378 175.723 176.117 -0.028 0.000 1.008 241 I CA -0.730 60.547 61.300 -0.038 0.000 1.104 241 I CB 1.339 39.319 38.000 -0.033 0.000 1.264 241 I HN 0.478 nan 8.210 nan 0.000 0.438 242 N N 5.029 123.711 118.700 -0.030 0.000 2.727 242 N HA -0.208 4.549 4.740 0.030 0.000 0.249 242 N C 0.938 176.437 175.510 -0.019 0.000 1.048 242 N CA 1.381 54.417 53.050 -0.024 0.000 0.714 242 N CB -0.896 37.580 38.487 -0.018 0.000 0.959 242 N HN 1.191 nan 8.380 nan 0.000 0.544 243 G N -0.882 107.905 108.800 -0.022 0.000 2.205 243 G HA2 -0.376 3.602 3.960 0.030 0.000 0.261 243 G HA3 -0.376 3.602 3.960 0.030 0.000 0.261 243 G C -0.125 174.766 174.900 -0.015 0.000 0.980 243 G CA 0.668 45.757 45.100 -0.017 0.000 0.632 243 G HN 0.677 nan 8.290 nan 0.000 0.533 244 Q N 0.421 120.211 119.800 -0.016 0.000 2.274 244 Q HA 0.458 4.816 4.340 0.030 0.000 0.256 244 Q C 0.270 176.259 176.000 -0.017 0.000 0.927 244 Q CA -0.629 55.165 55.803 -0.014 0.000 0.939 244 Q CB 0.319 29.050 28.738 -0.012 0.000 1.201 244 Q HN 0.409 nan 8.270 nan 0.000 0.426 245 N N 2.242 120.934 118.700 -0.014 0.000 2.468 245 N HA 0.037 4.795 4.740 0.030 0.000 0.265 245 N C 0.162 175.664 175.510 -0.014 0.000 1.199 245 N CA -0.045 52.996 53.050 -0.014 0.000 0.928 245 N CB 0.822 39.303 38.487 -0.009 0.000 1.059 245 N HN 0.474 nan 8.380 nan 0.000 0.467 246 V N 2.026 121.928 119.914 -0.019 0.000 3.253 246 V HA 0.365 4.503 4.120 0.030 0.000 0.320 246 V C 0.458 176.545 176.094 -0.013 0.000 1.442 246 V CA -0.548 61.742 62.300 -0.018 0.000 1.097 246 V CB -0.318 31.486 31.823 -0.032 0.000 1.008 246 V HN 0.506 nan 8.190 nan 0.000 0.463 247 I N 3.086 123.650 120.570 -0.010 0.000 2.752 247 I HA 0.340 4.528 4.170 0.030 0.000 0.289 247 I C 1.670 177.789 176.117 0.004 0.000 1.197 247 I CA 2.053 63.350 61.300 -0.004 0.000 1.432 247 I CB -0.128 37.870 38.000 -0.003 0.000 1.359 247 I HN 0.606 nan 8.210 nan 0.000 0.571 248 G N 5.641 114.448 108.800 0.011 0.000 2.225 248 G HA2 -0.246 3.731 3.960 0.030 0.000 0.254 248 G HA3 -0.246 3.731 3.960 0.030 0.000 0.254 248 G C 0.339 175.252 174.900 0.022 0.000 0.988 248 G CA -0.289 44.821 45.100 0.016 0.000 0.625 248 G HN 0.479 nan 8.290 nan 0.000 0.527 249 L N 1.735 122.971 121.223 0.021 0.000 2.426 249 L HA 0.355 4.713 4.340 0.030 0.000 0.271 249 L C 1.414 178.315 176.870 0.050 0.000 1.169 249 L CA -0.412 54.446 54.840 0.030 0.000 0.836 249 L CB 0.739 42.812 42.059 0.024 0.000 1.112 249 L HN 0.452 nan 8.230 nan 0.000 0.465 250 K N 0.994 121.427 120.400 0.055 0.000 2.180 250 K HA 0.073 4.411 4.320 0.030 0.000 0.251 250 K C -0.075 176.595 176.600 0.117 0.000 1.014 250 K CA -0.696 55.636 56.287 0.074 0.000 0.913 250 K CB 0.820 33.352 32.500 0.054 0.000 1.008 250 K HN 0.397 nan 8.250 nan 0.000 0.490 251 D N 0.865 121.355 120.400 0.150 0.000 2.149 251 D HA -0.178 4.480 4.640 0.030 0.000 0.198 251 D C 2.010 178.429 176.300 0.199 0.000 0.990 251 D CA 1.998 56.151 54.000 0.255 0.000 0.839 251 D CB -0.293 40.597 40.800 0.149 0.000 0.948 251 D HN 0.720 nan 8.370 nan 0.000 0.460 252 S N 0.055 115.817 115.700 0.102 0.000 2.382 252 S HA -0.232 4.256 4.470 0.030 0.000 0.228 252 S C 1.987 176.639 174.600 0.086 0.000 1.027 252 S CA 1.175 59.420 58.200 0.075 0.000 0.991 252 S CB -0.213 63.012 63.200 0.040 0.000 0.823 252 S HN 0.061 nan 8.310 nan 0.000 0.469 253 Q N 1.361 121.210 119.800 0.083 0.000 2.083 253 Q HA 0.198 4.555 4.340 0.030 0.000 0.198 253 Q C 1.958 178.001 176.000 0.072 0.000 0.969 253 Q CA 1.519 57.360 55.803 0.063 0.000 0.838 253 Q CB -0.592 28.172 28.738 0.044 0.000 0.900 253 Q HN 0.718 nan 8.270 nan 0.000 0.436 254 I N 0.166 120.796 120.570 0.100 0.000 2.208 254 I HA -0.309 3.879 4.170 0.030 0.000 0.245 254 I C 2.193 178.385 176.117 0.125 0.000 1.097 254 I CA 1.080 62.415 61.300 0.058 0.000 1.363 254 I CB -0.568 37.413 38.000 -0.032 0.000 1.051 254 I HN 0.262 nan 8.210 nan 0.000 0.413 255 A N 0.466 123.456 122.820 0.283 0.000 1.883 255 A HA -0.319 4.018 4.320 0.030 0.000 0.217 255 A C 2.004 179.652 177.584 0.107 0.000 1.186 255 A CA 2.460 54.646 52.037 0.248 0.000 0.624 255 A CB -0.838 18.274 19.000 0.186 0.000 0.822 255 A HN 0.444 nan 8.150 nan 0.000 0.444 256 D N -0.394 120.052 120.400 0.076 0.000 2.117 256 D HA -0.119 4.539 4.640 0.030 0.000 0.197 256 D C 1.746 178.062 176.300 0.026 0.000 0.987 256 D CA 1.399 55.423 54.000 0.039 0.000 0.829 256 D CB -0.199 40.620 40.800 0.032 0.000 0.961 256 D HN 0.497 nan 8.370 nan 0.000 0.460 257 I N -0.040 120.547 120.570 0.028 0.000 2.163 257 I HA -0.265 3.923 4.170 0.030 0.000 0.243 257 I C 2.288 178.411 176.117 0.010 0.000 1.085 257 I CA 0.736 62.044 61.300 0.013 0.000 1.347 257 I CB -0.237 37.766 38.000 0.006 0.000 1.044 257 I HN 0.129 nan 8.210 nan 0.000 0.408 258 L N -0.166 121.069 121.223 0.020 0.000 2.017 258 L HA -0.206 4.152 4.340 0.030 0.000 0.208 258 L C 2.650 179.515 176.870 -0.009 0.000 1.073 258 L CA 1.386 56.236 54.840 0.016 0.000 0.745 258 L CB -0.582 41.494 42.059 0.028 0.000 0.894 258 L HN 0.157 nan 8.230 nan 0.000 0.432 259 S N -0.997 114.697 115.700 -0.009 0.000 2.423 259 S HA -0.138 4.349 4.470 0.030 0.000 0.231 259 S C 1.901 176.476 174.600 -0.041 0.000 1.014 259 S CA 1.681 59.857 58.200 -0.040 0.000 0.965 259 S CB -0.326 62.858 63.200 -0.026 0.000 0.785 259 S HN 0.655 nan 8.310 nan 0.000 0.495 260 T N -1.156 113.386 114.554 -0.020 0.000 3.060 260 T HA 0.202 4.570 4.350 0.030 0.000 0.249 260 T C 0.814 175.505 174.700 -0.015 0.000 1.079 260 T CA 0.019 62.109 62.100 -0.017 0.000 1.013 260 T CB -0.043 68.820 68.868 -0.008 0.000 0.975 260 T HN 0.155 nan 8.240 nan 0.000 0.518 261 S N 0.977 116.668 115.700 -0.015 0.000 2.563 261 S HA 0.466 4.954 4.470 0.030 0.000 0.284 261 S C 1.158 175.751 174.600 -0.012 0.000 1.331 261 S CA -0.205 57.989 58.200 -0.011 0.000 1.047 261 S CB -0.123 63.072 63.200 -0.008 0.000 0.859 261 S HN 0.681 nan 8.310 nan 0.000 0.514 262 G N 1.955 110.752 108.800 -0.005 0.000 2.744 262 G HA2 0.174 4.152 3.960 0.030 0.000 0.257 262 G HA3 0.174 4.152 3.960 0.030 0.000 0.257 262 G C 1.305 176.210 174.900 0.009 0.000 1.244 262 G CA 0.130 45.232 45.100 0.003 0.000 0.916 262 G HN 1.026 nan 8.290 nan 0.000 0.564 263 T N -2.933 111.638 114.554 0.028 0.000 2.915 263 T HA -0.068 4.300 4.350 0.030 0.000 0.269 263 T C 1.047 175.783 174.700 0.060 0.000 1.071 263 T CA 0.835 62.968 62.100 0.054 0.000 1.132 263 T CB -0.213 68.704 68.868 0.082 0.000 0.878 263 T HN 0.186 nan 8.240 nan 0.000 0.479 264 V N 2.389 122.329 119.914 0.043 0.000 2.488 264 V HA 0.419 4.557 4.120 0.030 0.000 0.277 264 V C -0.167 175.880 176.094 -0.079 0.000 1.046 264 V CA -0.690 61.578 62.300 -0.054 0.000 0.986 264 V CB 1.213 33.034 31.823 -0.004 0.000 0.989 264 V HN 0.295 nan 8.190 nan 0.000 0.475 265 V N 4.313 124.147 119.914 -0.135 0.000 2.380 265 V HA 0.341 4.479 4.120 0.030 0.000 0.286 265 V C 0.123 176.159 176.094 -0.097 0.000 1.015 265 V CA -0.346 61.912 62.300 -0.071 0.000 0.834 265 V CB 1.743 33.560 31.823 -0.010 0.000 1.009 265 V HN 0.910 nan 8.190 nan 0.000 0.428 266 T N 6.702 121.209 114.554 -0.078 0.000 2.767 266 T HA 0.703 5.071 4.350 0.030 0.000 0.284 266 T C -0.245 174.414 174.700 -0.068 0.000 0.973 266 T CA -0.071 61.983 62.100 -0.078 0.000 0.996 266 T CB 0.784 69.614 68.868 -0.063 0.000 0.927 266 T HN 0.411 nan 8.240 nan 0.000 0.456 267 I N 2.581 123.099 120.570 -0.086 0.000 2.499 267 I HA 0.296 4.483 4.170 0.030 0.000 0.288 267 I C 0.030 176.088 176.117 -0.098 0.000 1.048 267 I CA -0.821 60.419 61.300 -0.100 0.000 1.062 267 I CB 2.289 40.196 38.000 -0.154 0.000 1.238 267 I HN 0.455 nan 8.210 nan 0.000 0.426 268 T N 7.061 121.568 114.554 -0.077 0.000 2.767 268 T HA 0.592 4.960 4.350 0.030 0.000 0.288 268 T C -0.083 174.579 174.700 -0.063 0.000 0.963 268 T CA -0.295 61.768 62.100 -0.062 0.000 1.019 268 T CB 0.677 69.521 68.868 -0.040 0.000 0.923 268 T HN 0.473 nan 8.240 nan 0.000 0.468 269 I N 0.648 121.186 120.570 -0.053 0.000 2.797 269 I HA 0.922 5.110 4.170 0.030 0.000 0.307 269 I C -0.930 175.222 176.117 0.058 0.000 1.033 269 I CA -1.534 59.754 61.300 -0.019 0.000 1.071 269 I CB 2.145 40.108 38.000 -0.061 0.000 1.255 269 I HN 0.508 nan 8.210 nan 0.000 0.445 270 M N 5.838 125.491 119.600 0.089 0.000 2.326 270 M HA 0.635 5.133 4.480 0.030 0.000 0.292 270 M C -2.844 173.426 176.300 -0.051 0.000 1.081 270 M CA -2.127 53.210 55.300 0.063 0.000 0.919 270 M CB 2.635 35.243 32.600 0.012 0.000 1.634 270 M HN 0.402 nan 8.290 nan 0.000 0.451 271 P HA 0.547 nan 4.420 nan 0.000 0.274 271 P C -1.605 175.514 177.300 -0.301 0.000 1.256 271 P CA -0.406 62.361 63.100 -0.556 0.000 0.795 271 P CB 0.816 32.272 31.700 -0.408 0.000 1.038 272 A N 0.325 122.901 122.820 -0.407 0.000 2.574 272 A HA 0.683 5.021 4.320 0.030 0.000 0.297 272 A C -1.257 176.058 177.584 -0.447 0.000 1.062 272 A CA -0.478 51.421 52.037 -0.230 0.000 0.686 272 A CB 0.682 19.607 19.000 -0.124 0.000 1.285 272 A HN 0.304 nan 8.150 nan 0.000 0.403 273 F N 0.000 119.914 119.950 -0.060 0.000 2.286 273 F HA 0.000 4.546 4.527 0.031 0.000 0.279 273 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 273 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574