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 1ept_1_C DATA FIRST_RESID 146 DATA SEQUENCE SSGSSYPSLL QCLKAPVLSN SScKSSYPGQ ITGNMIcVFL QGKDScQGDS DATA SEQUENCE GGPVVCNGQX XXXLQGIVSW GYXGcQKNKP GVYTKVCNYV NWIQQTIAAN 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 146 S HA 0.000 nan 4.470 nan 0.000 0.327 146 S C 0.000 174.604 174.600 0.007 0.000 1.055 146 S CA 0.000 58.202 58.200 0.004 0.000 1.107 146 S CB 0.000 63.202 63.200 0.004 0.000 0.593 147 S N 2.485 118.187 115.700 0.003 0.000 2.548 147 S HA 0.269 nan 4.470 nan 0.000 0.276 147 S C -0.827 173.778 174.600 0.008 0.000 1.129 147 S CA 0.240 58.446 58.200 0.008 0.000 0.931 147 S CB 1.421 64.626 63.200 0.008 0.000 1.068 147 S HN -0.227 8.081 8.310 -0.002 0.000 0.480 148 G N 2.945 111.755 108.800 0.016 0.000 2.472 148 G HA2 -0.227 nan 3.960 nan 0.000 0.205 148 G HA3 -0.227 nan 3.960 nan 0.000 0.205 148 G C -1.833 173.087 174.900 0.032 0.000 1.270 148 G CA -0.751 44.363 45.100 0.023 0.000 0.974 148 G HN 0.138 8.440 8.290 0.020 0.000 0.542 149 S N -0.986 114.740 115.700 0.044 0.000 2.572 149 S HA 0.270 nan 4.470 nan 0.000 0.274 149 S C -1.593 173.048 174.600 0.067 0.000 1.150 149 S CA 0.160 58.405 58.200 0.076 0.000 0.944 149 S CB 2.115 65.416 63.200 0.167 0.000 1.071 149 S HN -0.091 8.243 8.310 0.041 0.000 0.479 150 S N 2.330 118.028 115.700 -0.002 0.000 2.653 150 S HA 0.189 nan 4.470 nan 0.000 0.268 150 S C -1.616 172.923 174.600 -0.101 0.000 1.153 150 S CA 0.597 58.802 58.200 0.009 0.000 1.036 150 S CB 0.366 63.554 63.200 -0.020 0.000 1.103 150 S HN 0.006 8.239 8.310 -0.129 0.000 0.466 151 Y N 5.220 125.527 120.300 0.012 0.000 2.342 151 Y HA 0.228 nan 4.550 nan 0.000 0.338 151 Y C -1.476 174.431 175.900 0.012 0.000 0.965 151 Y CA -1.919 56.189 58.100 0.014 0.000 1.159 151 Y CB 0.527 38.995 38.460 0.013 0.000 1.157 151 Y HN -0.078 8.353 8.280 0.251 0.000 0.486 152 P HA 0.195 nan 4.420 nan 0.000 0.276 152 P C -1.039 176.302 177.300 0.068 0.000 1.244 152 P CA -0.334 62.797 63.100 0.053 0.000 0.801 152 P CB 1.386 33.097 31.700 0.018 0.000 1.006 153 S N -0.464 115.266 115.700 0.049 0.000 2.388 153 S HA -0.045 nan 4.470 nan 0.000 0.223 153 S C -0.021 174.599 174.600 0.034 0.000 1.034 153 S CA 1.485 59.710 58.200 0.042 0.000 0.963 153 S CB 0.241 63.460 63.200 0.031 0.000 0.827 153 S HN 0.198 8.533 8.310 0.042 0.000 0.481 154 L N 1.500 122.739 121.223 0.027 0.000 2.334 154 L HA 0.131 nan 4.340 nan 0.000 0.277 154 L C -0.633 176.250 176.870 0.021 0.000 1.075 154 L CA -0.976 53.876 54.840 0.021 0.000 0.804 154 L CB 0.330 42.398 42.059 0.015 0.000 1.174 154 L HN -0.561 7.684 8.230 0.025 0.000 0.438 155 L N 2.329 123.564 121.223 0.021 0.000 2.490 155 L HA -0.105 nan 4.340 nan 0.000 0.274 155 L C -0.777 176.102 176.870 0.015 0.000 1.201 155 L CA 0.759 55.611 54.840 0.021 0.000 0.869 155 L CB 0.531 42.603 42.059 0.021 0.000 1.123 155 L HN 0.133 8.375 8.230 0.020 0.000 0.484 156 Q N 4.721 124.530 119.800 0.015 0.000 2.257 156 Q HA 0.134 nan 4.340 nan 0.000 0.262 156 Q C -0.932 175.077 176.000 0.014 0.000 0.997 156 Q CA -0.707 55.102 55.803 0.010 0.000 0.873 156 Q CB 1.661 30.400 28.738 0.002 0.000 1.312 156 Q HN 0.113 8.395 8.270 0.020 0.000 0.450 157 C N 1.115 120.422 119.300 0.012 0.000 2.802 157 C HA 0.359 nan 4.460 nan 0.000 0.307 157 C C -1.310 173.691 174.990 0.018 0.000 1.222 157 C CA -0.326 58.702 59.018 0.015 0.000 1.580 157 C CB 1.463 29.209 27.740 0.011 0.000 2.119 157 C HN 0.342 8.576 8.230 0.007 0.000 0.479 158 L N 2.625 123.865 121.223 0.028 0.000 2.588 158 L HA 0.195 nan 4.340 nan 0.000 0.263 158 L C -1.141 175.765 176.870 0.061 0.000 0.935 158 L CA -0.048 54.820 54.840 0.047 0.000 0.891 158 L CB 2.218 44.319 42.059 0.069 0.000 1.318 158 L HN 0.056 8.301 8.230 0.026 0.000 0.409 159 K N 5.528 125.975 120.400 0.080 0.000 2.201 159 K HA 0.475 nan 4.320 nan 0.000 0.278 159 K C -1.475 175.255 176.600 0.215 0.000 1.027 159 K CA -0.800 55.545 56.287 0.096 0.000 0.909 159 K CB 0.597 33.144 32.500 0.079 0.000 1.062 159 K HN 0.315 8.607 8.250 0.069 0.000 0.465 160 A N 2.643 125.527 122.820 0.107 0.000 2.589 160 A HA 0.346 nan 4.320 nan 0.000 0.296 160 A C -2.924 174.555 177.584 -0.176 0.000 1.062 160 A CA -1.652 50.379 52.037 -0.009 0.000 0.686 160 A CB 1.890 20.879 19.000 -0.019 0.000 1.282 160 A HN -0.080 8.085 8.150 0.025 0.000 0.404 161 P HA 0.188 nan 4.420 nan 0.000 0.290 161 P C -1.438 175.723 177.300 -0.232 0.000 1.275 161 P CA -0.786 62.177 63.100 -0.229 0.000 0.841 161 P CB 1.302 32.870 31.700 -0.220 0.000 1.042 162 V N 0.445 120.263 119.914 -0.161 0.000 2.485 162 V HA -0.056 nan 4.120 nan 0.000 0.287 162 V C 0.550 176.573 176.094 -0.118 0.000 1.022 162 V CA 0.506 62.725 62.300 -0.134 0.000 1.067 162 V CB -0.508 31.259 31.823 -0.095 0.000 0.967 162 V HN 0.125 8.236 8.190 -0.132 0.000 0.479 163 L N 8.870 130.027 121.223 -0.111 0.000 2.395 163 L HA 0.186 nan 4.340 nan 0.000 0.269 163 L C 0.161 176.999 176.870 -0.054 0.000 1.133 163 L CA -0.567 54.221 54.840 -0.087 0.000 0.812 163 L CB 1.165 43.177 42.059 -0.078 0.000 1.125 163 L HN 0.522 8.580 8.230 -0.112 0.105 0.452 164 S N 1.481 117.155 115.700 -0.043 0.000 2.562 164 S HA -0.090 nan 4.470 nan 0.000 0.281 164 S C 1.326 175.915 174.600 -0.017 0.000 1.333 164 S CA -0.365 57.819 58.200 -0.027 0.000 1.052 164 S CB 1.279 64.465 63.200 -0.023 0.000 0.884 164 S HN 0.063 8.345 8.310 -0.047 0.000 0.506 165 N N 4.848 123.543 118.700 -0.009 0.000 2.122 165 N HA -0.468 nan 4.740 nan 0.000 0.199 165 N C 1.712 177.224 175.510 0.005 0.000 1.007 165 N CA 3.372 56.422 53.050 0.001 0.000 0.892 165 N CB -0.439 38.050 38.487 0.003 0.000 1.050 165 N HN 0.821 9.194 8.380 -0.011 0.000 0.468 166 S N -1.041 114.658 115.700 -0.001 0.000 2.363 166 S HA -0.320 nan 4.470 nan 0.000 0.218 166 S C 2.181 176.779 174.600 -0.003 0.000 1.035 166 S CA 4.082 62.282 58.200 -0.001 0.000 1.043 166 S CB -0.312 62.885 63.200 -0.005 0.000 0.986 166 S HN -0.048 8.246 8.310 -0.004 0.012 0.423 167 S N 2.764 118.457 115.700 -0.012 0.000 2.440 167 S HA -0.340 nan 4.470 nan 0.000 0.240 167 S C 2.239 176.831 174.600 -0.013 0.000 1.014 167 S CA 3.241 61.429 58.200 -0.019 0.000 0.980 167 S CB -0.161 63.022 63.200 -0.029 0.000 0.775 167 S HN -0.554 7.747 8.310 -0.015 0.000 0.499 168 c N 1.684 120.286 118.600 0.004 0.000 2.505 168 c HA -0.139 nan 4.570 nan 0.000 0.279 168 c C 1.185 175.320 174.090 0.075 0.000 1.316 168 c CA 2.459 58.809 56.329 0.035 0.000 1.720 168 c CB -1.109 41.412 42.510 0.019 0.000 2.050 168 c HN -0.078 8.022 8.230 -0.001 0.129 0.493 169 K N -0.517 119.912 120.400 0.049 0.000 2.167 169 K HA -0.250 nan 4.320 nan 0.000 0.203 169 K C 1.728 178.352 176.600 0.040 0.000 1.052 169 K CA 2.933 59.258 56.287 0.063 0.000 0.956 169 K CB -0.052 32.474 32.500 0.044 0.000 0.735 169 K HN 0.028 8.198 8.250 0.028 0.097 0.451 170 S N -0.720 114.984 115.700 0.006 0.000 2.370 170 S HA -0.234 nan 4.470 nan 0.000 0.226 170 S C 0.852 175.412 174.600 -0.067 0.000 1.033 170 S CA 2.127 60.314 58.200 -0.021 0.000 1.011 170 S CB 0.184 63.367 63.200 -0.028 0.000 0.852 170 S HN 0.160 8.473 8.310 0.005 0.000 0.457 171 S N 0.112 115.746 115.700 -0.111 0.000 2.383 171 S HA -0.111 nan 4.470 nan 0.000 0.227 171 S C -0.382 173.902 174.600 -0.525 0.000 1.026 171 S CA 2.850 60.850 58.200 -0.332 0.000 0.981 171 S CB 0.707 63.671 63.200 -0.393 0.000 0.818 171 S HN -0.675 7.509 8.310 -0.059 0.090 0.472 172 Y N -1.370 118.877 120.300 -0.088 0.000 2.562 172 Y HA 0.362 nan 4.550 nan 0.000 0.363 172 Y C -2.763 173.140 175.900 0.005 0.000 0.991 172 Y CA -3.014 55.040 58.100 -0.077 0.000 1.121 172 Y CB 0.024 38.440 38.460 -0.073 0.000 1.159 172 Y HN -0.710 7.531 8.280 0.084 0.089 0.651 173 P HA -0.190 nan 4.420 nan 0.000 0.260 173 P C 0.314 177.675 177.300 0.101 0.000 1.185 173 P CA 1.303 64.453 63.100 0.083 0.000 0.763 173 P CB -0.397 31.335 31.700 0.053 0.000 0.776 174 G N 4.102 112.954 108.800 0.087 0.000 2.162 174 G HA2 -0.363 nan 3.960 nan 0.000 0.260 174 G HA3 -0.363 nan 3.960 nan 0.000 0.260 174 G C 0.109 175.060 174.900 0.085 0.000 0.976 174 G CA 0.591 45.735 45.100 0.073 0.000 0.655 174 G HN 0.524 8.861 8.290 0.079 0.000 0.533 175 Q N -2.141 117.738 119.800 0.131 0.000 2.245 175 Q HA 0.113 nan 4.340 nan 0.000 0.236 175 Q C -0.370 175.740 176.000 0.183 0.000 0.842 175 Q CA -0.322 55.566 55.803 0.142 0.000 0.945 175 Q CB 1.689 30.557 28.738 0.217 0.000 1.122 175 Q HN -0.056 8.251 8.270 0.160 0.059 0.506 176 I N 1.369 122.036 120.570 0.162 0.000 2.297 176 I HA 0.047 nan 4.170 nan 0.000 0.291 176 I C -0.563 175.610 176.117 0.093 0.000 1.033 176 I CA -1.805 59.578 61.300 0.139 0.000 1.253 176 I CB -1.410 36.650 38.000 0.100 0.000 1.396 176 I HN -0.206 8.089 8.210 0.142 0.000 0.476 177 T N 4.992 119.602 114.554 0.094 0.000 2.849 177 T HA 0.290 nan 4.350 nan 0.000 0.276 177 T C 1.431 176.163 174.700 0.054 0.000 0.971 177 T CA -1.447 60.689 62.100 0.061 0.000 0.949 177 T CB 2.360 71.261 68.868 0.054 0.000 1.093 177 T HN -0.338 7.979 8.240 0.127 0.000 0.545 178 G N -1.610 107.210 108.800 0.034 0.000 2.559 178 G HA2 -0.051 nan 3.960 nan 0.000 0.216 178 G HA3 -0.051 nan 3.960 nan 0.000 0.216 178 G C 0.176 175.096 174.900 0.033 0.000 1.126 178 G CA 1.128 46.241 45.100 0.022 0.000 0.778 178 G HN 0.258 8.562 8.290 0.025 0.000 0.543 179 N N -0.814 117.925 118.700 0.065 0.000 2.276 179 N HA 0.164 nan 4.740 nan 0.000 0.212 179 N C -1.400 174.203 175.510 0.154 0.000 1.127 179 N CA -0.415 52.713 53.050 0.129 0.000 0.834 179 N CB 0.517 39.117 38.487 0.189 0.000 1.014 179 N HN -0.675 7.673 8.380 0.065 0.071 0.491 180 M N -1.206 118.458 119.600 0.107 0.000 2.457 180 M HA 0.586 nan 4.480 nan 0.000 0.300 180 M C -1.915 174.417 176.300 0.054 0.000 1.141 180 M CA -0.259 55.097 55.300 0.092 0.000 0.901 180 M CB 4.540 37.202 32.600 0.104 0.000 1.687 180 M HN -0.636 7.619 8.290 0.082 0.084 0.449 181 I N -5.729 114.870 120.570 0.048 0.000 2.828 181 I HA 0.605 nan 4.170 nan 0.000 0.302 181 I C -1.842 174.295 176.117 0.034 0.000 1.101 181 I CA -2.314 59.003 61.300 0.028 0.000 1.031 181 I CB 4.126 42.140 38.000 0.023 0.000 1.231 181 I HN 0.508 8.760 8.210 0.069 0.000 0.427 182 c N 4.043 122.647 118.600 0.007 0.000 2.365 182 c HA 0.627 nan 4.570 nan 0.000 0.351 182 c C -0.694 173.397 174.090 0.003 0.000 1.240 182 c CA -0.514 55.830 56.329 0.025 0.000 2.062 182 c CB 0.156 42.663 42.510 -0.005 0.000 2.387 182 c HN 0.556 8.782 8.230 -0.007 0.000 0.537 183 V N 4.245 124.185 119.914 0.044 0.000 2.538 183 V HA 0.460 nan 4.120 nan 0.000 0.265 183 V C -1.942 174.096 176.094 -0.093 0.000 0.977 183 V CA -0.210 62.006 62.300 -0.140 0.000 0.852 183 V CB 0.423 32.001 31.823 -0.408 0.000 1.058 183 V HN 0.150 8.480 8.190 0.232 0.000 0.462 184 F N 3.158 123.117 119.950 0.015 0.000 2.444 184 F HA 0.361 nan 4.527 nan 0.000 0.342 184 F C 1.235 177.035 175.800 0.001 0.000 1.121 184 F CA -1.378 56.624 58.000 0.004 0.000 0.997 184 F CB 1.933 40.934 39.000 0.002 0.000 1.130 184 F HN -0.163 8.228 8.300 0.152 0.000 0.454 185 L N 3.596 124.886 121.223 0.111 0.000 2.395 185 L HA -0.171 nan 4.340 nan 0.000 0.218 185 L C 1.257 178.168 176.870 0.068 0.000 1.130 185 L CA 2.015 56.889 54.840 0.057 0.000 0.826 185 L CB -0.361 41.707 42.059 0.015 0.000 0.941 185 L HN 0.538 8.816 8.230 0.079 0.000 0.451 186 Q N -2.627 117.237 119.800 0.106 0.000 2.436 186 Q HA -0.090 nan 4.340 nan 0.000 0.209 186 Q C 0.682 176.716 176.000 0.058 0.000 0.965 186 Q CA -0.071 55.774 55.803 0.069 0.000 0.910 186 Q CB -0.403 28.373 28.738 0.063 0.000 0.980 186 Q HN 0.177 8.505 8.270 0.164 0.040 0.491 187 G N -0.527 108.326 108.800 0.090 0.000 3.445 187 G HA2 -0.378 nan 3.960 nan 0.000 0.680 187 G HA3 -0.378 nan 3.960 nan 0.000 0.680 187 G C -1.064 173.859 174.900 0.038 0.000 0.972 187 G CA -0.149 44.993 45.100 0.070 0.000 0.798 187 G HN -0.762 7.450 8.290 0.138 0.160 0.461 188 K N 0.735 121.123 120.400 -0.019 0.000 6.999 188 K HA -0.537 nan 4.320 nan 0.000 0.712 188 K C -2.263 174.432 176.600 0.157 0.000 2.465 188 K CA 1.120 57.408 56.287 0.002 0.000 1.780 188 K CB 0.301 32.679 32.500 -0.203 0.000 1.897 188 K HN 0.288 8.552 8.250 0.024 0.000 0.299 189 D N -0.079 120.394 120.400 0.121 0.000 2.694 189 D HA 0.296 nan 4.640 nan 0.000 0.260 189 D C -1.392 174.976 176.300 0.114 0.000 1.250 189 D CA -0.546 53.541 54.000 0.146 0.000 0.763 189 D CB 2.301 43.169 40.800 0.112 0.000 1.311 189 D HN -0.443 7.971 8.370 0.074 0.000 0.420 190 S N -0.007 115.777 115.700 0.141 0.000 2.632 190 S HA 0.414 nan 4.470 nan 0.000 0.267 190 S C -1.302 173.325 174.600 0.045 0.000 1.276 190 S CA -0.794 57.468 58.200 0.103 0.000 0.998 190 S CB 1.142 64.441 63.200 0.165 0.000 0.953 190 S HN 0.457 8.875 8.310 0.179 0.000 0.547 191 c N -0.788 117.829 118.600 0.028 0.000 3.311 191 c HA 0.371 nan 4.570 nan 0.000 0.366 191 c C -1.297 172.817 174.090 0.040 0.000 1.694 191 c CA -0.682 55.658 56.329 0.017 0.000 1.244 191 c CB 2.873 45.368 42.510 -0.024 0.000 2.038 191 c HN 0.190 8.724 8.230 0.036 -0.283 0.436 192 Q N 1.459 121.300 119.800 0.068 0.000 2.263 192 Q HA -0.234 nan 4.340 nan 0.000 0.289 192 Q C 0.777 176.904 176.000 0.213 0.000 1.061 192 Q CA 2.343 58.231 55.803 0.141 0.000 0.927 192 Q CB -0.502 28.358 28.738 0.203 0.000 1.154 192 Q HN 0.671 8.975 8.270 0.056 0.000 0.378 193 G N 5.625 114.540 108.800 0.191 0.000 2.254 193 G HA2 -0.396 nan 3.960 nan 0.000 0.225 193 G HA3 -0.396 nan 3.960 nan 0.000 0.225 193 G C 0.042 175.023 174.900 0.135 0.000 1.003 193 G CA 0.189 45.421 45.100 0.220 0.000 0.622 193 G HN 0.405 8.778 8.290 0.139 0.000 0.507 194 D N 2.018 122.477 120.400 0.099 0.000 2.234 194 D HA 0.028 nan 4.640 nan 0.000 0.205 194 D C 0.376 176.723 176.300 0.079 0.000 0.962 194 D CA 1.301 55.350 54.000 0.081 0.000 0.855 194 D CB 0.257 41.102 40.800 0.074 0.000 0.951 194 D HN -0.111 8.231 8.370 0.093 0.083 0.500 195 S N -1.061 114.681 115.700 0.070 0.000 2.599 195 S HA -0.485 nan 4.470 nan 0.000 0.303 195 S C 1.292 175.928 174.600 0.060 0.000 1.267 195 S CA 2.207 60.442 58.200 0.058 0.000 1.055 195 S CB -0.102 63.130 63.200 0.053 0.000 0.790 195 S HN -0.546 7.778 8.310 0.075 0.030 0.500 196 G N 5.635 114.471 108.800 0.060 0.000 2.258 196 G HA2 -0.312 nan 3.960 nan 0.000 0.233 196 G HA3 -0.312 nan 3.960 nan 0.000 0.233 196 G C -0.035 174.902 174.900 0.062 0.000 1.006 196 G CA -0.228 44.905 45.100 0.054 0.000 0.620 196 G HN 0.300 8.518 8.290 0.061 0.109 0.511 197 G N 2.299 111.143 108.800 0.073 0.000 2.653 197 G HA2 0.151 nan 3.960 nan 0.000 0.265 197 G HA3 0.151 nan 3.960 nan 0.000 0.265 197 G C -2.469 172.476 174.900 0.075 0.000 1.237 197 G CA -1.586 43.556 45.100 0.069 0.000 0.946 197 G HN -0.322 7.927 8.290 0.079 0.089 0.522 198 P HA 0.398 nan 4.420 nan 0.000 0.286 198 P C -1.466 175.838 177.300 0.006 0.000 1.261 198 P CA -0.738 62.381 63.100 0.032 0.000 0.821 198 P CB 1.037 32.749 31.700 0.020 0.000 1.013 199 V N 3.874 123.768 119.914 -0.033 0.000 2.305 199 V HA 0.228 nan 4.120 nan 0.000 0.275 199 V C -1.337 174.709 176.094 -0.079 0.000 1.020 199 V CA -0.345 61.886 62.300 -0.116 0.000 0.811 199 V CB 0.798 32.457 31.823 -0.273 0.000 1.031 199 V HN 0.070 8.252 8.190 -0.012 0.000 0.439 200 V N 5.888 125.768 119.914 -0.056 0.000 2.435 200 V HA 0.557 nan 4.120 nan 0.000 0.290 200 V C -0.459 175.609 176.094 -0.042 0.000 1.030 200 V CA -1.206 61.072 62.300 -0.036 0.000 0.881 200 V CB 1.012 32.825 31.823 -0.017 0.000 0.983 200 V HN 0.031 8.189 8.190 -0.053 0.000 0.445 201 C N 8.253 127.532 119.300 -0.036 0.000 2.397 201 C HA 0.321 nan 4.460 nan 0.000 0.325 201 C C -0.453 174.524 174.990 -0.022 0.000 1.201 201 C CA -1.175 57.821 59.018 -0.036 0.000 1.377 201 C CB 1.615 29.326 27.740 -0.049 0.000 2.038 201 C HN 0.906 9.119 8.230 -0.029 0.000 0.457 202 N N 4.179 122.868 118.700 -0.018 0.000 2.716 202 N HA -0.327 nan 4.740 nan 0.000 0.250 202 N C -0.187 175.319 175.510 -0.008 0.000 1.033 202 N CA 0.806 53.849 53.050 -0.011 0.000 0.727 202 N CB -1.235 37.245 38.487 -0.011 0.000 0.950 202 N HN 0.895 9.263 8.380 -0.019 0.000 0.541 203 G N -7.066 101.729 108.800 -0.007 0.000 2.162 203 G HA2 -0.467 nan 3.960 nan 0.000 0.260 203 G HA3 -0.467 nan 3.960 nan 0.000 0.260 203 G C -1.142 173.758 174.900 -0.001 0.000 0.976 203 G CA 0.148 45.246 45.100 -0.003 0.000 0.655 203 G HN 0.175 8.445 8.290 -0.010 0.014 0.533 210 Q N 0.732 120.532 119.800 -0.001 0.000 2.396 210 Q HA 0.236 nan 4.340 nan 0.000 0.209 210 Q C -0.133 175.873 176.000 0.011 0.000 0.906 210 Q CA 0.644 56.449 55.803 0.005 0.000 0.927 210 Q CB 2.315 31.040 28.738 -0.022 0.000 1.069 210 Q HN 0.239 8.498 8.270 -0.020 0.000 0.523 211 G N -2.654 106.141 108.800 -0.007 0.000 2.660 211 G HA2 0.574 nan 3.960 nan 0.000 0.294 211 G HA3 0.574 nan 3.960 nan 0.000 0.294 211 G C -3.261 171.681 174.900 0.070 0.000 1.369 211 G CA -0.525 44.591 45.100 0.026 0.000 0.912 211 G HN -0.519 7.758 8.290 -0.021 0.000 0.479 212 I N 0.440 121.093 120.570 0.137 0.000 2.433 212 I HA 0.401 nan 4.170 nan 0.000 0.292 212 I C -0.474 175.794 176.117 0.251 0.000 1.001 212 I CA -1.462 59.923 61.300 0.142 0.000 1.119 212 I CB 3.531 41.569 38.000 0.062 0.000 1.289 212 I HN -0.278 8.025 8.210 0.155 0.000 0.438 213 V N 7.397 127.463 119.914 0.253 0.000 2.475 213 V HA -0.191 nan 4.120 nan 0.000 0.292 213 V C -0.446 175.643 176.094 -0.008 0.000 1.003 213 V CA 1.893 64.289 62.300 0.159 0.000 1.120 213 V CB -2.080 29.831 31.823 0.147 0.000 0.937 213 V HN 0.202 8.509 8.190 0.195 0.000 0.476 214 S N 8.405 124.005 115.700 -0.167 0.000 3.142 214 S HA 0.575 nan 4.470 nan 0.000 0.223 214 S C -1.040 173.607 174.600 0.078 0.000 0.939 214 S CA 0.791 58.983 58.200 -0.013 0.000 0.826 214 S CB 2.348 65.590 63.200 0.069 0.000 0.823 214 S HN -0.034 7.987 8.310 -0.482 0.000 0.612 215 W N -3.211 117.924 121.300 -0.276 0.000 2.871 215 W HA 0.338 nan 4.660 nan 0.000 0.416 215 W C -2.406 173.977 176.519 -0.225 0.000 1.108 215 W CA -0.312 56.915 57.345 -0.197 0.000 1.179 215 W CB 1.756 31.127 29.460 -0.147 0.000 1.479 215 W HN 0.240 8.118 8.180 -0.504 0.000 0.598 216 G N -3.432 105.503 108.800 0.226 0.000 2.313 216 G HA2 0.083 nan 3.960 nan 0.000 0.296 216 G HA3 0.083 nan 3.960 nan 0.000 0.296 216 G C -2.228 173.005 174.900 0.554 0.000 1.356 216 G CA 0.203 45.328 45.100 0.041 0.000 0.833 216 G HN -0.016 8.649 8.290 0.626 0.000 0.552 220 c N 2.357 121.009 118.600 0.087 0.000 3.495 220 c HA 0.211 nan 4.570 nan 0.000 0.201 220 c C -1.141 172.986 174.090 0.063 0.000 1.408 220 c CA -1.607 54.762 56.329 0.067 0.000 1.367 220 c CB -1.782 40.752 42.510 0.041 0.000 1.845 220 c HN 0.232 8.506 8.230 0.074 0.000 0.500 221 Q N -0.693 119.147 119.800 0.066 0.000 2.938 221 Q HA 0.037 nan 4.340 nan 0.000 0.230 221 Q C -1.767 174.261 176.000 0.046 0.000 1.008 221 Q CA -0.204 55.632 55.803 0.055 0.000 0.925 221 Q CB 2.523 31.303 28.738 0.070 0.000 2.116 221 Q HN 0.149 8.467 8.270 0.080 0.000 0.515 222 K N 3.671 124.091 120.400 0.032 0.000 2.491 222 K HA -0.324 nan 4.320 nan 0.000 0.279 222 K C -0.175 176.424 176.600 -0.001 0.000 1.026 222 K CA 0.810 57.110 56.287 0.022 0.000 1.070 222 K CB -0.207 32.302 32.500 0.015 0.000 0.887 222 K HN 0.306 8.574 8.250 0.030 0.000 0.481 223 N N 1.651 120.343 118.700 -0.014 0.000 2.741 223 N HA -0.448 nan 4.740 nan 0.000 0.250 223 N C -1.320 174.102 175.510 -0.146 0.000 1.115 223 N CA 1.718 54.728 53.050 -0.067 0.000 0.724 223 N CB -0.652 37.794 38.487 -0.070 0.000 1.090 223 N HN 0.663 8.934 8.380 0.010 0.115 0.558 224 K N -2.187 118.163 120.400 -0.084 0.000 3.084 224 K HA 0.451 nan 4.320 nan 0.000 0.172 224 K C -2.631 173.997 176.600 0.047 0.000 1.078 224 K CA -3.014 53.208 56.287 -0.109 0.000 0.875 224 K CB 0.206 32.717 32.500 0.018 0.000 1.064 224 K HN -0.637 7.557 8.250 -0.017 0.046 0.597 225 P HA -0.037 nan 4.420 nan 0.000 0.270 225 P C -0.027 177.301 177.300 0.046 0.000 1.223 225 P CA -0.652 62.492 63.100 0.073 0.000 0.785 225 P CB 0.665 32.388 31.700 0.038 0.000 0.923 226 G N -1.880 106.934 108.800 0.023 0.000 2.491 226 G HA2 0.008 nan 3.960 nan 0.000 0.238 226 G HA3 0.008 nan 3.960 nan 0.000 0.238 226 G C -1.269 173.398 174.900 -0.388 0.000 1.277 226 G CA -0.189 44.781 45.100 -0.216 0.000 0.851 226 G HN -0.373 8.082 8.290 0.105 -0.103 0.573 227 V N 2.270 121.630 119.914 -0.924 0.000 2.555 227 V HA 0.767 nan 4.120 nan 0.000 0.302 227 V C -1.208 174.357 176.094 -0.882 0.000 1.038 227 V CA -1.202 60.550 62.300 -0.915 0.000 0.887 227 V CB 1.560 32.374 31.823 -1.683 0.000 0.991 227 V HN 0.273 7.841 8.190 -1.037 0.000 0.434 228 Y N 3.648 123.793 120.300 -0.259 0.000 2.492 228 Y HA 0.409 nan 4.550 nan 0.000 0.346 228 Y C -0.486 175.389 175.900 -0.041 0.000 0.997 228 Y CA -2.066 55.965 58.100 -0.115 0.000 1.025 228 Y CB 4.302 42.710 38.460 -0.088 0.000 1.263 228 Y HN 0.787 9.043 8.280 -0.040 0.000 0.454 229 T N 5.398 120.034 114.554 0.136 0.000 2.853 229 T HA -0.102 nan 4.350 nan 0.000 0.298 229 T C -0.449 174.327 174.700 0.127 0.000 0.978 229 T CA 1.444 63.602 62.100 0.097 0.000 1.152 229 T CB -0.293 68.573 68.868 -0.004 0.000 0.914 229 T HN 0.325 8.638 8.240 0.123 0.000 0.539 230 K N 7.999 128.505 120.400 0.177 0.000 2.167 230 K HA 0.042 nan 4.320 nan 0.000 0.275 230 K C 1.117 177.879 176.600 0.271 0.000 1.103 230 K CA -0.416 55.979 56.287 0.179 0.000 0.963 230 K CB -0.185 32.406 32.500 0.152 0.000 1.243 230 K HN 0.100 8.369 8.250 0.200 0.101 0.407 231 V N 4.570 124.598 119.914 0.190 0.000 2.594 231 V HA -0.360 nan 4.120 nan 0.000 0.253 231 V C 1.378 177.627 176.094 0.259 0.000 1.069 231 V CA 3.556 65.992 62.300 0.227 0.000 1.082 231 V CB -0.926 30.969 31.823 0.121 0.000 0.680 231 V HN 0.199 8.464 8.190 0.126 0.000 0.469 232 C N -2.567 116.832 119.300 0.165 0.000 2.472 232 C HA -0.097 nan 4.460 nan 0.000 0.278 232 C C 1.675 176.710 174.990 0.075 0.000 1.447 232 C CA 1.281 60.361 59.018 0.104 0.000 1.773 232 C CB -1.991 25.783 27.740 0.057 0.000 1.793 232 C HN 0.354 8.620 8.230 0.141 0.049 0.544 233 N N 1.530 120.269 118.700 0.065 0.000 2.463 233 N HA -0.056 nan 4.740 nan 0.000 0.181 233 N C 0.409 175.749 175.510 -0.284 0.000 1.078 233 N CA 1.310 54.255 53.050 -0.174 0.000 0.902 233 N CB 0.081 38.339 38.487 -0.383 0.000 0.970 233 N HN -0.374 8.064 8.380 0.166 0.041 0.451 234 Y N -3.766 116.590 120.300 0.094 0.000 2.612 234 Y HA 0.134 nan 4.550 nan 0.000 0.250 234 Y C 0.172 176.192 175.900 0.200 0.000 1.175 234 Y CA -0.378 57.825 58.100 0.172 0.000 1.205 234 Y CB 0.650 39.233 38.460 0.204 0.000 1.201 234 Y HN -0.202 8.101 8.280 0.331 0.176 0.532 235 V N 0.994 121.045 119.914 0.230 0.000 2.490 235 V HA -0.525 nan 4.120 nan 0.000 0.250 235 V C 1.411 177.586 176.094 0.134 0.000 1.061 235 V CA 4.565 66.960 62.300 0.159 0.000 1.064 235 V CB -0.854 31.026 31.823 0.095 0.000 0.670 235 V HN -0.028 8.264 8.190 0.170 0.000 0.461 236 N N -1.018 117.764 118.700 0.137 0.000 2.106 236 N HA -0.327 nan 4.740 nan 0.000 0.188 236 N C 1.518 177.111 175.510 0.139 0.000 1.029 236 N CA 2.843 55.958 53.050 0.108 0.000 0.848 236 N CB 0.050 38.592 38.487 0.091 0.000 1.007 236 N HN -0.113 8.323 8.380 0.140 0.028 0.423 237 W N 0.672 122.013 121.300 0.070 0.000 2.338 237 W HA -0.286 nan 4.660 nan 0.000 0.304 237 W C 1.602 178.167 176.519 0.077 0.000 1.212 237 W CA 3.434 60.832 57.345 0.088 0.000 1.264 237 W CB -0.063 29.494 29.460 0.162 0.000 1.142 237 W HN -0.340 8.073 8.180 0.388 0.000 0.512 238 I N -1.322 119.252 120.570 0.008 0.000 2.142 238 I HA -0.738 nan 4.170 nan 0.000 0.240 238 I C 2.017 178.000 176.117 -0.223 0.000 1.078 238 I CA 4.289 65.464 61.300 -0.207 0.000 1.343 238 I CB -0.308 37.712 38.000 0.034 0.000 1.046 238 I HN 0.162 8.547 8.210 0.291 0.000 0.405 239 Q N -1.106 118.637 119.800 -0.095 0.000 2.096 239 Q HA -0.449 nan 4.340 nan 0.000 0.204 239 Q C 2.745 178.674 176.000 -0.118 0.000 0.982 239 Q CA 3.797 59.550 55.803 -0.082 0.000 0.850 239 Q CB -0.312 28.409 28.738 -0.029 0.000 0.901 239 Q HN 0.002 8.258 8.270 -0.022 0.000 0.422 240 Q N -0.843 118.879 119.800 -0.131 0.000 2.084 240 Q HA -0.346 nan 4.340 nan 0.000 0.202 240 Q C 2.838 178.723 176.000 -0.190 0.000 0.978 240 Q CA 3.610 59.339 55.803 -0.123 0.000 0.844 240 Q CB -0.015 28.675 28.738 -0.080 0.000 0.898 240 Q HN 0.204 8.406 8.270 -0.113 0.000 0.426 241 T N 2.193 116.534 114.554 -0.355 0.000 2.777 241 T HA -0.263 nan 4.350 nan 0.000 0.266 241 T C 1.366 175.919 174.700 -0.246 0.000 1.040 241 T CA 4.588 66.454 62.100 -0.391 0.000 1.141 241 T CB -0.409 68.002 68.868 -0.762 0.000 0.868 241 T HN -0.159 7.797 8.240 -0.474 0.000 0.444 242 I N -0.533 119.904 120.570 -0.222 0.000 2.315 242 I HA -0.380 nan 4.170 nan 0.000 0.248 242 I C 1.649 177.707 176.117 -0.097 0.000 1.117 242 I CA 3.371 64.587 61.300 -0.140 0.000 1.404 242 I CB -0.052 37.879 38.000 -0.116 0.000 1.071 242 I HN -0.206 7.848 8.210 -0.260 0.000 0.419 243 A N 0.097 122.862 122.820 -0.092 0.000 1.933 243 A HA -0.248 nan 4.320 nan 0.000 0.218 243 A C 1.109 178.659 177.584 -0.056 0.000 1.175 243 A CA 2.833 54.833 52.037 -0.062 0.000 0.628 243 A CB -0.584 18.384 19.000 -0.053 0.000 0.814 243 A HN 0.157 8.241 8.150 -0.110 0.000 0.444 244 A N -3.944 118.835 122.820 -0.069 0.000 2.169 244 A HA -0.018 nan 4.320 nan 0.000 0.212 244 A C -0.309 177.248 177.584 -0.046 0.000 1.153 244 A CA 0.634 52.640 52.037 -0.052 0.000 0.756 244 A CB 0.518 19.486 19.000 -0.054 0.000 0.813 244 A HN -0.173 7.805 8.150 -0.093 0.116 0.471 245 N N 0.000 118.666 118.700 -0.056 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.022 53.050 -0.048 0.000 0.885 245 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 245 N HN 0.000 8.280 8.380 -0.064 0.062 0.667