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 1bbr_1_E DATA FIRST_RESID 149 DATA SEQUENCE EVQPSVLQVV NLPLVERPVc KASTRIRITD NMFcAYKKRG DAcEGDSGGP DATA SEQUENCE FVMKSNNRWY QMGIVSWGEX GcRDGKYGFY THVFRLKKWI QKVIDRLGS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 149 E C 0.000 176.606 176.600 0.009 0.000 1.382 149 E CA 0.000 56.405 56.400 0.008 0.000 0.976 149 E CB 0.000 29.705 29.700 0.008 0.000 0.812 150 V N 0.353 120.273 119.914 0.011 0.000 0.357 150 V HA -0.225 3.894 4.120 -0.002 0.000 0.092 150 V C -1.141 174.961 176.094 0.013 0.000 2.821 150 V CA 2.151 64.459 62.300 0.012 0.000 3.855 150 V CB -0.684 31.146 31.823 0.012 0.000 1.101 150 V HN 0.820 nan 8.190 nan 0.000 1.160 151 Q N 2.982 122.789 119.800 0.012 0.000 2.331 151 Q HA 0.636 4.975 4.340 -0.002 0.000 0.267 151 Q C -2.766 173.241 176.000 0.011 0.000 1.006 151 Q CA -1.934 53.876 55.803 0.012 0.000 0.818 151 Q CB 2.366 31.110 28.738 0.010 0.000 1.276 151 Q HN 0.494 nan 8.270 nan 0.000 0.450 152 P HA -0.025 nan 4.420 nan 0.000 0.272 152 P C 0.212 177.517 177.300 0.007 0.000 1.230 152 P CA -0.191 62.915 63.100 0.010 0.000 0.788 152 P CB 1.308 33.015 31.700 0.012 0.000 0.949 153 S N 0.018 115.721 115.700 0.006 0.000 2.492 153 S HA 0.164 4.633 4.470 -0.002 0.000 0.218 153 S C 0.707 175.308 174.600 0.002 0.000 1.016 153 S CA 0.128 58.330 58.200 0.004 0.000 0.916 153 S CB -0.076 63.126 63.200 0.003 0.000 0.791 153 S HN 0.288 nan 8.310 nan 0.000 0.513 154 V N 1.203 121.118 119.914 0.002 0.000 3.102 154 V HA 0.505 4.624 4.120 -0.002 0.000 0.312 154 V C -0.660 175.434 176.094 -0.001 0.000 1.135 154 V CA -1.220 61.080 62.300 -0.001 0.000 1.022 154 V CB 1.967 33.788 31.823 -0.003 0.000 1.056 154 V HN 0.457 nan 8.190 nan 0.000 0.436 155 L N 3.201 124.421 121.223 -0.006 0.000 2.540 155 L HA 0.177 4.516 4.340 -0.002 0.000 0.276 155 L C 0.046 176.913 176.870 -0.005 0.000 1.212 155 L CA 0.935 55.771 54.840 -0.007 0.000 0.893 155 L CB 0.254 42.302 42.059 -0.018 0.000 1.138 155 L HN 0.605 nan 8.230 nan 0.000 0.491 156 Q N 4.370 124.171 119.800 0.002 0.000 2.266 156 Q HA 0.664 5.003 4.340 -0.002 0.000 0.261 156 Q C -1.093 174.912 176.000 0.008 0.000 0.985 156 Q CA -0.685 55.123 55.803 0.009 0.000 0.873 156 Q CB 2.278 31.028 28.738 0.021 0.000 1.306 156 Q HN 0.506 nan 8.270 nan 0.000 0.447 157 V N 0.259 120.179 119.914 0.011 0.000 2.789 157 V HA 0.759 4.878 4.120 -0.002 0.000 0.311 157 V C -0.629 175.483 176.094 0.031 0.000 1.073 157 V CA -0.919 61.386 62.300 0.008 0.000 0.921 157 V CB 2.193 34.010 31.823 -0.009 0.000 1.009 157 V HN 0.517 nan 8.190 nan 0.000 0.426 158 V N 2.709 122.646 119.914 0.038 0.000 2.969 158 V HA 0.615 4.734 4.120 -0.002 0.000 0.304 158 V C -1.563 174.560 176.094 0.048 0.000 1.192 158 V CA -0.434 61.907 62.300 0.068 0.000 0.962 158 V CB 2.602 34.483 31.823 0.097 0.000 1.045 158 V HN 0.991 nan 8.190 nan 0.000 0.428 159 N N 5.934 124.675 118.700 0.068 0.000 2.372 159 N HA 0.737 5.476 4.740 -0.002 0.000 0.291 159 N C -1.285 174.242 175.510 0.029 0.000 1.024 159 N CA -0.233 52.828 53.050 0.019 0.000 0.873 159 N CB 2.154 40.662 38.487 0.034 0.000 1.206 159 N HN 0.572 nan 8.380 nan 0.000 0.486 160 L N 1.976 123.163 121.223 -0.060 0.000 2.422 160 L HA 0.567 4.906 4.340 -0.002 0.000 0.264 160 L C -2.330 174.461 176.870 -0.132 0.000 0.984 160 L CA -1.808 52.913 54.840 -0.197 0.000 0.819 160 L CB 2.420 44.447 42.059 -0.053 0.000 1.330 160 L HN 0.292 nan 8.230 nan 0.000 0.410 161 P HA 0.237 nan 4.420 nan 0.000 0.278 161 P C -0.875 176.349 177.300 -0.127 0.000 1.238 161 P CA -0.600 62.409 63.100 -0.152 0.000 0.794 161 P CB 0.979 32.586 31.700 -0.154 0.000 0.955 162 L N 2.962 124.118 121.223 -0.112 0.000 2.410 162 L HA 0.118 4.457 4.340 -0.002 0.000 0.273 162 L C -0.091 176.653 176.870 -0.210 0.000 1.144 162 L CA 0.040 54.756 54.840 -0.206 0.000 0.863 162 L CB 0.421 42.333 42.059 -0.245 0.000 1.140 162 L HN 0.117 nan 8.230 nan 0.000 0.463 163 V N 4.618 124.377 119.914 -0.257 0.000 2.539 163 V HA 0.320 4.439 4.120 -0.002 0.000 0.292 163 V C 0.088 176.038 176.094 -0.240 0.000 1.045 163 V CA -1.016 61.097 62.300 -0.311 0.000 0.945 163 V CB 1.580 33.068 31.823 -0.558 0.000 0.993 163 V HN 0.774 nan 8.190 nan 0.000 0.464 164 E N 4.559 124.642 120.200 -0.194 0.000 2.373 164 E HA 0.119 4.468 4.350 -0.002 0.000 0.267 164 E C 0.640 177.180 176.600 -0.100 0.000 1.032 164 E CA -0.561 55.767 56.400 -0.120 0.000 0.889 164 E CB 0.697 30.349 29.700 -0.081 0.000 0.984 164 E HN 0.536 nan 8.360 nan 0.000 0.425 165 R N 3.085 123.557 120.500 -0.047 0.000 2.159 165 R HA -0.187 4.152 4.340 -0.002 0.000 0.249 165 R C -0.776 175.544 176.300 0.034 0.000 1.136 165 R CA 2.055 58.163 56.100 0.013 0.000 0.951 165 R CB -2.548 27.773 30.300 0.035 0.000 0.876 165 R HN 0.458 nan 8.270 nan 0.000 0.440 166 P HA -0.077 nan 4.420 nan 0.000 0.218 166 P C 1.120 178.448 177.300 0.046 0.000 1.149 166 P CA 0.935 64.057 63.100 0.038 0.000 0.817 166 P CB 0.037 31.752 31.700 0.024 0.000 0.785 167 V N -0.709 119.209 119.914 0.007 0.000 2.307 167 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 167 V C 2.543 178.675 176.094 0.063 0.000 1.045 167 V CA 1.920 64.222 62.300 0.005 0.000 1.024 167 V CB -1.542 30.223 31.823 -0.097 0.000 0.651 167 V HN 0.197 nan 8.190 nan 0.000 0.449 168 c N -0.135 118.474 118.600 0.015 0.000 2.413 168 c HA -0.205 4.364 4.570 -0.002 0.000 0.278 168 c C 2.804 177.108 174.090 0.358 0.000 1.224 168 c CA 1.521 57.939 56.329 0.149 0.000 1.732 168 c CB -0.929 41.599 42.510 0.030 0.000 2.050 168 c HN 0.567 nan 8.230 nan 0.000 0.463 169 K N 0.866 121.417 120.400 0.252 0.000 2.074 169 K HA -0.194 4.125 4.320 -0.002 0.000 0.209 169 K C 1.967 178.678 176.600 0.185 0.000 1.048 169 K CA 1.895 58.311 56.287 0.215 0.000 0.926 169 K CB -0.299 32.287 32.500 0.144 0.000 0.713 169 K HN 0.479 nan 8.250 nan 0.000 0.444 170 A N 0.052 122.970 122.820 0.163 0.000 2.119 170 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 170 A C 1.880 179.565 177.584 0.170 0.000 1.152 170 A CA 1.411 53.533 52.037 0.141 0.000 0.708 170 A CB -0.360 18.707 19.000 0.111 0.000 0.805 170 A HN 0.467 nan 8.150 nan 0.000 0.460 171 S N -1.948 113.898 115.700 0.244 0.000 2.522 171 S HA 0.100 4.569 4.470 -0.002 0.000 0.227 171 S C 0.724 175.453 174.600 0.215 0.000 0.986 171 S CA 0.875 59.230 58.200 0.257 0.000 0.929 171 S CB -0.292 63.168 63.200 0.434 0.000 0.769 171 S HN 0.381 nan 8.310 nan 0.000 0.529 172 T N 0.357 115.041 114.554 0.217 0.000 2.903 172 T HA 0.464 4.813 4.350 -0.002 0.000 0.299 172 T C 0.354 175.113 174.700 0.100 0.000 1.093 172 T CA -0.896 61.302 62.100 0.165 0.000 1.002 172 T CB 1.489 70.483 68.868 0.210 0.000 1.127 172 T HN 0.136 nan 8.240 nan 0.000 0.488 173 R N 2.042 122.576 120.500 0.058 0.000 2.240 173 R HA 0.254 4.593 4.340 -0.002 0.000 0.203 173 R C 0.844 177.136 176.300 -0.014 0.000 1.011 173 R CA 0.268 56.380 56.100 0.021 0.000 1.007 173 R CB -0.059 30.246 30.300 0.009 0.000 0.911 173 R HN 0.556 nan 8.270 nan 0.000 0.468 174 I N 1.614 122.162 120.570 -0.036 0.000 2.882 174 I HA 0.021 4.190 4.170 -0.002 0.000 0.286 174 I C 0.924 177.000 176.117 -0.069 0.000 1.139 174 I CA -0.230 61.000 61.300 -0.116 0.000 1.379 174 I CB 0.357 38.191 38.000 -0.277 0.000 1.410 174 I HN -0.091 nan 8.210 nan 0.000 0.594 175 R N 4.412 124.854 120.500 -0.096 0.000 2.429 175 R HA 0.220 4.559 4.340 -0.002 0.000 0.302 175 R C -0.352 175.934 176.300 -0.024 0.000 1.268 175 R CA -0.632 55.439 56.100 -0.048 0.000 1.090 175 R CB -0.091 30.174 30.300 -0.058 0.000 1.102 175 R HN 0.366 nan 8.270 nan 0.000 0.522 176 I N 2.020 122.613 120.570 0.038 0.000 3.060 176 I HA 0.081 4.250 4.170 -0.002 0.000 0.285 176 I C 0.949 177.129 176.117 0.105 0.000 1.190 176 I CA 0.434 61.805 61.300 0.119 0.000 1.363 176 I CB 1.345 39.480 38.000 0.225 0.000 1.396 176 I HN 0.532 nan 8.210 nan 0.000 0.607 177 T N 2.651 117.287 114.554 0.137 0.000 2.883 177 T HA 0.228 4.577 4.350 -0.002 0.000 0.296 177 T C 0.492 175.266 174.700 0.124 0.000 1.117 177 T CA -0.492 61.669 62.100 0.101 0.000 1.006 177 T CB 1.681 70.592 68.868 0.072 0.000 1.191 177 T HN 0.475 nan 8.240 nan 0.000 0.508 178 D N 0.893 121.340 120.400 0.079 0.000 2.378 178 D HA -0.028 4.611 4.640 -0.002 0.000 0.227 178 D C 0.747 177.080 176.300 0.055 0.000 1.012 178 D CA 0.536 54.574 54.000 0.063 0.000 0.905 178 D CB 0.240 41.045 40.800 0.008 0.000 0.895 178 D HN 0.247 nan 8.370 nan 0.000 0.532 179 N N 0.448 119.203 118.700 0.090 0.000 2.322 179 N HA 0.064 4.803 4.740 -0.002 0.000 0.194 179 N C 0.263 175.898 175.510 0.208 0.000 1.126 179 N CA 0.225 53.344 53.050 0.115 0.000 0.845 179 N CB 0.479 39.000 38.487 0.058 0.000 0.976 179 N HN 0.391 nan 8.380 nan 0.000 0.475 180 M N -1.008 118.746 119.600 0.257 0.000 2.520 180 M HA 0.546 5.025 4.480 -0.002 0.000 0.283 180 M C -1.453 175.023 176.300 0.293 0.000 1.237 180 M CA -1.131 54.303 55.300 0.223 0.000 0.885 180 M CB 2.353 35.131 32.600 0.298 0.000 1.727 180 M HN -0.166 nan 8.290 nan 0.000 0.468 181 F N 0.372 120.398 119.950 0.127 0.000 2.620 181 F HA 0.942 5.468 4.527 -0.002 0.000 0.320 181 F C -0.974 174.649 175.800 -0.295 0.000 1.069 181 F CA -1.626 56.341 58.000 -0.055 0.000 0.953 181 F CB 0.864 39.803 39.000 -0.101 0.000 1.322 181 F HN 1.055 nan 8.300 nan 0.000 0.479 182 c N 1.568 120.075 118.600 -0.156 0.000 2.529 182 c HA 1.023 5.592 4.570 -0.002 0.000 0.329 182 c C -0.530 173.433 174.090 -0.213 0.000 1.194 182 c CA -0.056 55.941 56.329 -0.554 0.000 1.779 182 c CB 0.578 42.339 42.510 -1.248 0.000 2.322 182 c HN 1.522 nan 8.230 nan 0.000 0.500 183 A N 1.855 124.587 122.820 -0.147 0.000 2.520 183 A HA 0.730 5.048 4.320 -0.002 0.000 0.298 183 A C -1.557 176.030 177.584 0.006 0.000 1.051 183 A CA -0.439 51.526 52.037 -0.120 0.000 0.690 183 A CB 0.670 19.559 19.000 -0.184 0.000 1.281 183 A HN 0.890 nan 8.150 nan 0.000 0.402 184 Y N 0.991 121.403 120.300 0.186 0.000 2.346 184 Y HA 0.311 4.860 4.550 -0.001 0.000 0.330 184 Y C 1.351 177.392 175.900 0.234 0.000 1.178 184 Y CA 0.185 58.377 58.100 0.154 0.000 1.331 184 Y CB 1.169 39.686 38.460 0.095 0.000 1.253 184 Y HN 0.772 nan 8.280 nan 0.000 0.529 185 K N 1.164 121.786 120.400 0.370 0.000 2.426 185 K HA 0.039 4.358 4.320 -0.002 0.000 0.193 185 K C -0.048 176.675 176.600 0.205 0.000 1.028 185 K CA 0.134 56.610 56.287 0.316 0.000 1.047 185 K CB -0.000 32.632 32.500 0.220 0.000 0.821 185 K HN 0.513 nan 8.250 nan 0.000 0.513 186 K N 0.692 120.917 120.400 -0.292 0.000 4.127 186 K HA -0.283 4.036 4.320 -0.002 0.000 0.554 186 K C -0.356 176.040 176.600 -0.339 0.000 2.533 186 K CA 1.131 57.128 56.287 -0.484 0.000 1.971 186 K CB 0.066 31.953 32.500 -1.022 0.000 1.601 186 K HN 0.189 nan 8.250 nan 0.000 0.443 187 R N -0.340 120.095 120.500 -0.108 0.000 3.076 187 R HA 0.765 5.104 4.340 -0.002 0.000 0.239 187 R C -0.233 176.264 176.300 0.328 0.000 1.392 187 R CA -0.640 55.559 56.100 0.166 0.000 1.044 187 R CB 1.897 32.247 30.300 0.084 0.000 1.389 187 R HN 0.856 nan 8.270 nan 0.000 0.498 188 G N 0.816 109.768 108.800 0.252 0.000 2.535 188 G HA2 0.182 4.141 3.960 -0.002 0.000 0.662 188 G HA3 0.182 4.141 3.960 -0.002 0.000 0.662 188 G C -1.897 173.104 174.900 0.168 0.000 1.417 188 G CA -0.628 44.595 45.100 0.205 0.000 0.866 188 G HN 0.551 nan 8.290 nan 0.000 0.647 189 D N -0.564 119.913 120.400 0.128 0.000 2.692 189 D HA 0.793 5.432 4.640 -0.002 0.000 0.290 189 D C 0.443 176.808 176.300 0.109 0.000 1.281 189 D CA 0.629 54.699 54.000 0.117 0.000 0.804 189 D CB 1.664 42.512 40.800 0.080 0.000 1.331 189 D HN 1.196 nan 8.370 nan 0.000 0.432 190 A N -0.176 122.706 122.820 0.105 0.000 2.259 190 A HA 0.730 5.049 4.320 -0.002 0.000 0.278 190 A C -0.046 177.559 177.584 0.036 0.000 1.107 190 A CA -0.149 51.934 52.037 0.077 0.000 0.828 190 A CB 0.646 19.675 19.000 0.048 0.000 1.111 190 A HN 0.640 nan 8.150 nan 0.000 0.498 191 c N -1.090 117.527 118.600 0.027 0.000 3.314 191 c HA 0.519 5.088 4.570 -0.002 0.000 0.344 191 c C -0.837 173.265 174.090 0.020 0.000 1.461 191 c CA -0.416 55.926 56.329 0.023 0.000 1.249 191 c CB 1.122 43.650 42.510 0.030 0.000 1.632 191 c HN 1.042 nan 8.230 nan 0.000 0.452 192 E N 1.056 121.269 120.200 0.022 0.000 2.493 192 E HA 0.376 4.725 4.350 -0.002 0.000 0.255 192 E C 0.744 177.356 176.600 0.021 0.000 0.999 192 E CA 0.918 57.331 56.400 0.021 0.000 0.934 192 E CB 0.101 29.814 29.700 0.021 0.000 0.940 192 E HN 1.712 nan 8.360 nan 0.000 0.473 193 G N 3.958 112.770 108.800 0.021 0.000 2.231 193 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.206 193 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.206 193 G C 0.458 175.373 174.900 0.025 0.000 0.996 193 G CA 0.127 45.240 45.100 0.021 0.000 0.645 193 G HN 0.591 nan 8.290 nan 0.000 0.498 194 D N 0.949 121.365 120.400 0.027 0.000 2.348 194 D HA 0.193 4.832 4.640 -0.002 0.000 0.211 194 D C 1.371 177.691 176.300 0.034 0.000 0.998 194 D CA 0.621 54.643 54.000 0.036 0.000 0.873 194 D CB 0.190 41.016 40.800 0.043 0.000 0.925 194 D HN 0.320 nan 8.370 nan 0.000 0.524 195 S N -0.707 115.006 115.700 0.022 0.000 2.558 195 S HA 0.256 4.725 4.470 -0.002 0.000 0.291 195 S C 1.538 176.160 174.600 0.037 0.000 1.306 195 S CA 0.944 59.157 58.200 0.021 0.000 1.056 195 S CB 0.823 64.036 63.200 0.023 0.000 0.836 195 S HN 0.490 nan 8.310 nan 0.000 0.504 196 G N 2.459 111.286 108.800 0.046 0.000 2.253 196 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.251 196 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.251 196 G C 0.501 175.449 174.900 0.080 0.000 0.998 196 G CA 0.115 45.252 45.100 0.062 0.000 0.621 196 G HN 1.159 nan 8.290 nan 0.000 0.524 197 G N 1.126 109.977 108.800 0.085 0.000 2.699 197 G HA2 0.519 4.478 3.960 -0.002 0.000 0.246 197 G HA3 0.519 4.478 3.960 -0.002 0.000 0.246 197 G C -1.746 173.244 174.900 0.151 0.000 1.219 197 G CA 0.132 45.293 45.100 0.101 0.000 0.866 197 G HN 0.460 nan 8.290 nan 0.000 0.572 198 P HA 0.376 nan 4.420 nan 0.000 0.287 198 P C -1.514 175.928 177.300 0.236 0.000 1.270 198 P CA -0.693 62.518 63.100 0.185 0.000 0.844 198 P CB 1.667 33.439 31.700 0.120 0.000 1.068 199 F N 3.573 123.598 119.950 0.125 0.000 2.430 199 F HA 0.383 4.910 4.527 -0.001 0.000 0.362 199 F C -0.576 175.290 175.800 0.111 0.000 1.103 199 F CA -0.619 57.423 58.000 0.070 0.000 1.045 199 F CB 0.677 39.640 39.000 -0.062 0.000 1.276 199 F HN 0.157 nan 8.300 nan 0.000 0.444 200 V N 3.447 123.293 119.914 -0.113 0.000 2.994 200 V HA 0.702 4.821 4.120 -0.002 0.000 0.318 200 V C -0.562 175.541 176.094 0.016 0.000 1.085 200 V CA -0.927 61.429 62.300 0.094 0.000 0.998 200 V CB 2.111 34.077 31.823 0.237 0.000 1.063 200 V HN 0.768 nan 8.190 nan 0.000 0.447 201 M N 1.941 121.629 119.600 0.147 0.000 2.572 201 M HA 0.537 5.016 4.480 -0.002 0.000 0.299 201 M C -0.855 175.352 176.300 -0.155 0.000 1.205 201 M CA -0.552 54.734 55.300 -0.023 0.000 0.876 201 M CB 2.737 35.317 32.600 -0.034 0.000 1.728 201 M HN 0.793 nan 8.290 nan 0.000 0.458 202 K N 1.090 121.171 120.400 -0.531 0.000 2.293 202 K HA 0.411 4.730 4.320 -0.002 0.000 0.267 202 K C -0.102 176.271 176.600 -0.379 0.000 1.010 202 K CA -0.149 55.638 56.287 -0.834 0.000 0.875 202 K CB 1.705 33.298 32.500 -1.511 0.000 1.106 202 K HN 0.750 nan 8.250 nan 0.000 0.450 203 S N 3.474 119.069 115.700 -0.174 0.000 2.110 203 S HA -0.081 4.388 4.470 -0.002 0.000 0.152 203 S C -0.323 174.201 174.600 -0.128 0.000 1.404 203 S CA 0.475 58.624 58.200 -0.086 0.000 2.390 203 S CB -0.281 62.970 63.200 0.086 0.000 0.276 203 S HN 1.031 nan 8.310 nan 0.000 0.349 204 N N 1.306 120.006 118.700 0.000 0.000 1.517 204 N HA -0.219 4.520 4.740 -0.002 0.000 0.397 204 N C -0.847 174.656 175.510 -0.012 0.000 1.159 204 N CA 0.567 53.624 53.050 0.012 0.000 0.765 204 N CB -0.351 38.165 38.487 0.050 0.000 0.958 204 N HN 0.524 nan 8.380 nan 0.000 0.546 205 N N 1.403 120.080 118.700 -0.039 0.000 2.683 205 N HA 0.015 4.754 4.740 -0.002 0.000 0.256 205 N C -0.172 175.267 175.510 -0.118 0.000 1.270 205 N CA 0.477 53.472 53.050 -0.092 0.000 0.954 205 N CB -0.007 38.442 38.487 -0.063 0.000 1.289 205 N HN 0.389 nan 8.380 nan 0.000 0.508 206 R N -0.521 119.917 120.500 -0.104 0.000 2.643 206 R HA 0.335 4.674 4.340 -0.002 0.000 0.272 206 R C -0.442 175.716 176.300 -0.237 0.000 0.995 206 R CA -0.629 55.388 56.100 -0.138 0.000 1.032 206 R CB 0.973 31.126 30.300 -0.245 0.000 1.126 206 R HN 0.083 nan 8.270 nan 0.000 0.505 207 W N 0.966 122.142 121.300 -0.207 0.000 2.365 207 W HA 0.310 4.969 4.660 -0.002 0.000 0.316 207 W C -0.463 175.902 176.519 -0.256 0.000 1.164 207 W CA -0.047 57.221 57.345 -0.129 0.000 1.204 207 W CB 0.531 29.939 29.460 -0.087 0.000 1.213 207 W HN 0.386 nan 8.180 nan 0.000 0.539 208 Y N 1.021 121.428 120.300 0.180 0.000 2.468 208 Y HA 0.274 4.822 4.550 -0.002 0.000 0.342 208 Y C 0.165 176.165 175.900 0.166 0.000 1.021 208 Y CA -1.337 56.843 58.100 0.133 0.000 1.079 208 Y CB 1.746 40.245 38.460 0.065 0.000 1.226 208 Y HN 0.281 nan 8.280 nan 0.000 0.460 209 Q N 2.807 122.790 119.800 0.305 0.000 2.322 209 Q HA 0.247 4.586 4.340 -0.002 0.000 0.256 209 Q C -0.103 176.080 176.000 0.306 0.000 0.960 209 Q CA -0.421 55.544 55.803 0.270 0.000 0.934 209 Q CB 0.760 29.628 28.738 0.217 0.000 1.200 209 Q HN 0.770 nan 8.270 nan 0.000 0.435 210 M N 1.661 121.468 119.600 0.346 0.000 2.552 210 M HA 0.288 4.767 4.480 -0.002 0.000 0.264 210 M C 0.733 177.288 176.300 0.426 0.000 1.159 210 M CA 0.641 56.145 55.300 0.340 0.000 1.176 210 M CB 0.090 32.862 32.600 0.287 0.000 1.327 210 M HN 0.579 nan 8.290 nan 0.000 0.481 211 G N -0.028 109.049 108.800 0.462 0.000 2.766 211 G HA2 0.733 4.692 3.960 -0.002 0.000 0.288 211 G HA3 0.733 4.692 3.960 -0.002 0.000 0.288 211 G C -1.565 173.504 174.900 0.283 0.000 1.408 211 G CA -0.528 44.731 45.100 0.264 0.000 0.852 211 G HN 0.115 nan 8.290 nan 0.000 0.487 212 I N 0.247 120.945 120.570 0.213 0.000 2.533 212 I HA 0.276 4.445 4.170 -0.002 0.000 0.290 212 I C -0.040 176.167 176.117 0.151 0.000 1.056 212 I CA -0.944 60.475 61.300 0.198 0.000 1.057 212 I CB 2.443 40.516 38.000 0.123 0.000 1.240 212 I HN 0.204 nan 8.210 nan 0.000 0.423 213 V N 5.132 125.121 119.914 0.125 0.000 2.509 213 V HA 0.010 4.129 4.120 -0.002 0.000 0.297 213 V C 0.731 176.734 176.094 -0.151 0.000 1.014 213 V CA 0.683 62.888 62.300 -0.159 0.000 1.127 213 V CB 0.491 32.298 31.823 -0.026 0.000 0.925 213 V HN 0.953 nan 8.190 nan 0.000 0.480 214 S N 4.032 119.575 115.700 -0.262 0.000 2.998 214 S HA 0.388 4.857 4.470 -0.002 0.000 0.208 214 S C 0.080 174.743 174.600 0.105 0.000 0.876 214 S CA 0.109 58.296 58.200 -0.022 0.000 0.836 214 S CB 0.587 63.858 63.200 0.117 0.000 0.817 214 S HN 0.917 nan 8.310 nan 0.000 0.631 215 W N -0.148 121.071 121.300 -0.135 0.000 2.923 215 W HA 0.658 5.318 4.660 -0.001 0.000 0.373 215 W C -0.549 175.953 176.519 -0.028 0.000 1.205 215 W CA -0.609 56.686 57.345 -0.084 0.000 1.180 215 W CB 0.345 29.754 29.460 -0.084 0.000 1.477 215 W HN 0.487 nan 8.180 nan 0.000 0.581 216 G N 0.129 109.023 108.800 0.157 0.000 2.548 216 G HA2 0.496 4.454 3.960 -0.002 0.000 0.301 216 G HA3 0.496 4.454 3.960 -0.002 0.000 0.301 216 G C -2.007 173.065 174.900 0.287 0.000 1.349 216 G CA -0.825 44.297 45.100 0.037 0.000 0.792 216 G HN 0.508 nan 8.290 nan 0.000 0.481 220 c N 0.674 119.287 118.600 0.022 0.000 2.792 220 c HA 0.837 5.406 4.570 -0.002 0.000 0.306 220 c C 0.416 174.518 174.090 0.020 0.000 1.462 220 c CA -0.532 55.809 56.329 0.021 0.000 1.640 220 c CB -1.878 40.647 42.510 0.026 0.000 2.434 220 c HN 0.582 nan 8.230 nan 0.000 0.538 221 R N 0.534 121.022 120.500 -0.020 0.000 3.513 221 R HA 0.115 4.454 4.340 -0.002 0.000 0.243 221 R C -1.964 174.294 176.300 -0.070 0.000 1.033 221 R CA -0.546 55.534 56.100 -0.033 0.000 1.083 221 R CB 0.719 31.000 30.300 -0.030 0.000 1.246 221 R HN 0.325 nan 8.270 nan 0.000 0.526 222 D N 1.110 121.483 120.400 -0.044 0.000 2.458 222 D HA 0.183 4.822 4.640 -0.002 0.000 0.243 222 D C 1.353 177.594 176.300 -0.098 0.000 1.146 222 D CA 2.178 56.148 54.000 -0.050 0.000 0.877 222 D CB 1.224 42.018 40.800 -0.009 0.000 1.176 222 D HN 0.807 nan 8.370 nan 0.000 0.461 223 G N 2.043 110.743 108.800 -0.166 0.000 2.195 223 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.246 223 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.246 223 G C 0.370 174.987 174.900 -0.471 0.000 0.984 223 G CA 0.020 45.000 45.100 -0.200 0.000 0.633 223 G HN 0.433 nan 8.290 nan 0.000 0.525 224 K N -0.182 119.852 120.400 -0.608 0.000 2.208 224 K HA 0.716 5.035 4.320 -0.002 0.000 0.247 224 K C -0.883 175.166 176.600 -0.917 0.000 0.953 224 K CA -0.584 55.362 56.287 -0.569 0.000 0.837 224 K CB 1.623 34.008 32.500 -0.192 0.000 1.131 224 K HN 0.213 nan 8.250 nan 0.000 0.431 225 Y N -1.289 119.026 120.300 0.025 0.000 2.570 225 Y HA 0.454 5.003 4.550 -0.002 0.000 0.345 225 Y C 0.898 176.691 175.900 -0.178 0.000 1.014 225 Y CA -1.168 56.865 58.100 -0.112 0.000 1.063 225 Y CB 1.513 39.833 38.460 -0.234 0.000 1.272 225 Y HN 0.676 nan 8.280 nan 0.000 0.477 226 G N 0.948 109.700 108.800 -0.079 0.000 2.415 226 G HA2 0.472 4.431 3.960 -0.002 0.000 0.269 226 G HA3 0.472 4.431 3.960 -0.002 0.000 0.269 226 G C -1.503 173.078 174.900 -0.532 0.000 1.209 226 G CA -0.184 44.771 45.100 -0.241 0.000 0.835 226 G HN 0.338 nan 8.290 nan 0.000 0.534 227 F N 0.311 119.720 119.950 -0.901 0.000 2.480 227 F HA 0.582 5.109 4.527 -0.001 0.000 0.329 227 F C -0.441 174.790 175.800 -0.948 0.000 1.091 227 F CA -0.384 57.075 58.000 -0.902 0.000 0.972 227 F CB 2.171 40.303 39.000 -1.448 0.000 1.150 227 F HN 0.335 nan 8.300 nan 0.000 0.467 228 Y N -0.015 119.958 120.300 -0.545 0.000 2.512 228 Y HA 0.411 4.960 4.550 -0.002 0.000 0.348 228 Y C 0.141 175.724 175.900 -0.529 0.000 0.990 228 Y CA -1.289 56.435 58.100 -0.627 0.000 1.033 228 Y CB 1.814 39.571 38.460 -1.172 0.000 1.259 228 Y HN 0.410 nan 8.280 nan 0.000 0.461 229 T N 2.204 116.678 114.554 -0.134 0.000 2.919 229 T HA -0.027 4.322 4.350 -0.002 0.000 0.302 229 T C -0.228 174.458 174.700 -0.023 0.000 1.031 229 T CA -0.089 62.001 62.100 -0.017 0.000 1.127 229 T CB -0.012 68.889 68.868 0.055 0.000 0.952 229 T HN 0.473 nan 8.240 nan 0.000 0.540 230 H N 4.164 123.256 119.070 0.037 0.000 3.014 230 H HA 0.218 4.774 4.556 -0.001 0.000 0.266 230 H C 1.077 176.538 175.328 0.223 0.000 1.455 230 H CA -0.570 55.608 56.048 0.217 0.000 1.402 230 H CB -0.311 29.612 29.762 0.268 0.000 1.626 230 H HN 0.388 nan 8.280 nan 0.000 0.520 231 V N 5.220 125.350 119.914 0.359 0.000 2.250 231 V HA -0.340 3.779 4.120 -0.002 0.000 0.250 231 V C 2.258 178.579 176.094 0.379 0.000 1.060 231 V CA 2.252 64.749 62.300 0.329 0.000 1.030 231 V CB -0.972 31.027 31.823 0.293 0.000 0.643 231 V HN 0.617 nan 8.190 nan 0.000 0.445 232 F N 1.125 121.292 119.950 0.361 0.000 2.120 232 F HA -0.231 4.295 4.527 -0.001 0.000 0.300 232 F C 2.554 178.504 175.800 0.249 0.000 1.095 232 F CA 1.967 60.142 58.000 0.293 0.000 1.249 232 F CB -0.330 38.830 39.000 0.266 0.000 0.995 232 F HN -0.033 nan 8.300 nan 0.000 0.480 233 R N -0.059 120.522 120.500 0.136 0.000 2.148 233 R HA -0.030 4.309 4.340 -0.002 0.000 0.227 233 R C 1.677 177.935 176.300 -0.070 0.000 1.103 233 R CA 1.361 57.376 56.100 -0.142 0.000 0.983 233 R CB -0.289 29.880 30.300 -0.219 0.000 0.874 233 R HN 0.363 nan 8.270 nan 0.000 0.451 234 L N 0.181 121.443 121.223 0.065 0.000 2.653 234 L HA 0.133 4.471 4.340 -0.002 0.000 0.231 234 L C 1.892 178.870 176.870 0.179 0.000 1.153 234 L CA -0.035 54.878 54.840 0.122 0.000 0.933 234 L CB 0.017 42.163 42.059 0.145 0.000 1.175 234 L HN 0.014 nan 8.230 nan 0.000 0.473 235 K N 0.791 121.223 120.400 0.053 0.000 2.103 235 K HA -0.208 4.111 4.320 -0.002 0.000 0.207 235 K C 1.850 178.466 176.600 0.027 0.000 1.048 235 K CA 1.308 57.616 56.287 0.035 0.000 0.930 235 K CB 0.266 32.718 32.500 -0.080 0.000 0.716 235 K HN 0.056 nan 8.250 nan 0.000 0.444 236 K N 0.027 120.429 120.400 0.004 0.000 2.026 236 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 236 K C 1.440 178.079 176.600 0.066 0.000 1.048 236 K CA 1.415 57.715 56.287 0.020 0.000 0.929 236 K CB -0.731 31.771 32.500 0.003 0.000 0.713 236 K HN 0.333 nan 8.250 nan 0.000 0.439 237 W N 1.317 122.603 121.300 -0.024 0.000 2.335 237 W HA -0.152 4.507 4.660 -0.002 0.000 0.311 237 W C 1.510 178.032 176.519 0.005 0.000 1.213 237 W CA 1.617 58.958 57.345 -0.007 0.000 1.274 237 W CB -0.302 29.156 29.460 -0.004 0.000 1.148 237 W HN -0.004 nan 8.180 nan 0.000 0.498 238 I N 1.148 121.651 120.570 -0.112 0.000 2.151 238 I HA -0.414 3.755 4.170 -0.002 0.000 0.243 238 I C 2.697 178.637 176.117 -0.296 0.000 1.080 238 I CA 2.213 63.335 61.300 -0.297 0.000 1.339 238 I CB -0.961 37.044 38.000 0.009 0.000 1.039 238 I HN 0.233 nan 8.210 nan 0.000 0.409 239 Q N 0.936 120.645 119.800 -0.152 0.000 2.297 239 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 239 Q C 1.913 177.824 176.000 -0.149 0.000 0.962 239 Q CA 1.000 56.734 55.803 -0.114 0.000 0.879 239 Q CB -0.259 28.452 28.738 -0.045 0.000 0.947 239 Q HN 0.345 nan 8.270 nan 0.000 0.462 240 K N 1.745 122.020 120.400 -0.207 0.000 1.984 240 K HA -0.125 4.194 4.320 -0.002 0.000 0.209 240 K C 2.077 178.536 176.600 -0.235 0.000 1.046 240 K CA 1.461 57.636 56.287 -0.186 0.000 0.934 240 K CB -0.498 31.907 32.500 -0.159 0.000 0.717 240 K HN 0.161 nan 8.250 nan 0.000 0.438 241 V N 0.222 119.888 119.914 -0.413 0.000 2.515 241 V HA -0.102 4.017 4.120 -0.002 0.000 0.250 241 V C 1.782 177.737 176.094 -0.232 0.000 1.058 241 V CA 1.687 63.774 62.300 -0.356 0.000 1.064 241 V CB -0.319 31.188 31.823 -0.526 0.000 0.675 241 V HN 0.371 nan 8.190 nan 0.000 0.461 242 I N 0.123 120.563 120.570 -0.217 0.000 2.584 242 I HA 0.008 4.177 4.170 -0.002 0.000 0.255 242 I C 0.974 177.039 176.117 -0.087 0.000 1.145 242 I CA 1.039 62.262 61.300 -0.129 0.000 1.462 242 I CB -0.252 37.686 38.000 -0.104 0.000 1.102 242 I HN 0.280 nan 8.210 nan 0.000 0.433 243 D N 2.576 122.922 120.400 -0.089 0.000 3.072 243 D HA 0.080 4.719 4.640 -0.002 0.000 0.250 243 D C -0.259 176.007 176.300 -0.056 0.000 1.304 243 D CA -0.119 53.846 54.000 -0.058 0.000 0.861 243 D CB 0.148 40.919 40.800 -0.047 0.000 1.062 243 D HN -0.007 nan 8.370 nan 0.000 0.481 244 R N 1.156 121.620 120.500 -0.060 0.000 2.965 244 R HA -0.194 4.145 4.340 -0.002 0.000 0.245 244 R C 0.379 176.651 176.300 -0.047 0.000 0.861 244 R CA 0.033 56.102 56.100 -0.051 0.000 0.614 244 R CB -1.623 28.658 30.300 -0.032 0.000 1.229 244 R HN 0.384 nan 8.270 nan 0.000 0.503 245 L N -2.883 118.301 121.223 -0.065 0.000 4.001 245 L HA -0.238 4.101 4.340 -0.002 0.000 0.413 245 L C 0.814 177.662 176.870 -0.037 0.000 1.185 245 L CA 1.969 56.778 54.840 -0.052 0.000 0.963 245 L CB -2.341 39.702 42.059 -0.027 0.000 1.976 245 L HN 0.744 nan 8.230 nan 0.000 0.939 246 G N -1.230 107.544 108.800 -0.044 0.000 2.770 246 G HA2 0.569 4.528 3.960 -0.002 0.000 0.298 246 G HA3 0.569 4.528 3.960 -0.002 0.000 0.298 246 G C -0.345 174.536 174.900 -0.033 0.000 1.534 246 G CA 0.573 45.656 45.100 -0.029 0.000 1.046 246 G HN 0.344 nan 8.290 nan 0.000 0.548 247 S N 0.000 115.681 115.700 -0.032 0.000 2.498 247 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 247 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 247 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517