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 1oco_1_U DATA FIRST_RESID 11 DATA SEQUENCE YQTAPFDSRF PNQNQTRNcW QNYLDFHRcE KAMTAKGGDV SVcEWYRRVY DATA SEQUENCE KSLcPISWVS TWDDRRAEGT FPGKI 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.000 11 Y C 0.000 175.912 175.900 0.020 0.000 0.000 11 Y CA 0.000 58.140 58.100 0.066 0.000 0.000 11 Y CB 0.000 38.492 38.460 0.054 0.000 0.000 12 Q N 2.245 121.797 119.800 -0.413 0.000 2.606 12 Q HA 0.294 4.634 4.340 0.000 0.000 0.215 12 Q C -0.192 175.569 176.000 -0.399 0.000 0.908 12 Q CA 0.697 56.346 55.803 -0.256 0.000 0.908 12 Q CB 1.590 30.225 28.738 -0.172 0.000 1.120 12 Q HN 0.584 nan 8.270 nan 0.000 0.628 13 T N -0.695 113.434 114.554 -0.708 0.000 2.827 13 T HA 0.481 4.831 4.350 0.000 0.000 0.328 13 T C -1.813 172.576 174.700 -0.519 0.000 1.598 13 T CA -0.209 61.587 62.100 -0.508 0.000 1.043 13 T CB 1.402 70.155 68.868 -0.191 0.000 1.447 13 T HN 0.265 nan 8.240 nan 0.000 0.491 14 A N 4.731 127.407 122.820 -0.240 0.000 2.580 14 A HA 0.447 4.767 4.320 0.000 0.000 0.244 14 A C -1.678 175.890 177.584 -0.027 0.000 1.045 14 A CA -0.228 51.741 52.037 -0.113 0.000 0.761 14 A CB -0.610 18.367 19.000 -0.039 0.000 0.962 14 A HN 0.636 nan 8.150 nan 0.000 0.512 15 P HA 0.271 nan 4.420 nan 0.000 0.277 15 P C -0.137 177.280 177.300 0.195 0.000 1.271 15 P CA -0.537 62.653 63.100 0.150 0.000 0.795 15 P CB 0.385 32.218 31.700 0.222 0.000 1.101 16 F N 1.040 121.051 119.950 0.101 0.000 2.563 16 F HA 0.146 4.673 4.527 0.000 0.000 0.363 16 F C 0.260 176.157 175.800 0.162 0.000 1.123 16 F CA 0.396 58.465 58.000 0.115 0.000 1.307 16 F CB 0.049 39.101 39.000 0.087 0.000 1.115 16 F HN 0.121 nan 8.300 nan 0.000 0.592 17 D N 3.634 123.582 120.400 -0.753 0.000 2.440 17 D HA 0.129 4.769 4.640 0.000 0.000 0.252 17 D C 0.832 176.697 176.300 -0.725 0.000 1.180 17 D CA 0.153 53.903 54.000 -0.416 0.000 0.894 17 D CB 1.355 42.192 40.800 0.062 0.000 1.111 17 D HN 0.576 nan 8.370 nan 0.000 0.544 18 S N 4.028 119.421 115.700 -0.510 0.000 2.407 18 S HA -0.299 4.171 4.470 0.000 0.000 0.235 18 S C 1.625 176.143 174.600 -0.137 0.000 1.036 18 S CA 1.005 59.111 58.200 -0.157 0.000 1.013 18 S CB -0.357 62.917 63.200 0.123 0.000 0.820 18 S HN 0.673 nan 8.310 nan 0.000 0.476 19 R N 0.088 120.466 120.500 -0.202 0.000 2.339 19 R HA 0.151 4.491 4.340 0.000 0.000 0.199 19 R C -0.652 175.267 176.300 -0.635 0.000 1.018 19 R CA 0.425 56.288 56.100 -0.395 0.000 1.036 19 R CB -0.528 29.477 30.300 -0.491 0.000 0.899 19 R HN 0.552 nan 8.270 nan 0.000 0.473 20 F N 1.038 120.934 119.950 -0.089 0.000 2.766 20 F HA 0.331 4.858 4.527 0.000 0.000 0.355 20 F C -2.029 173.726 175.800 -0.075 0.000 1.434 20 F CA -2.019 55.958 58.000 -0.039 0.000 1.139 20 F CB 2.027 41.019 39.000 -0.013 0.000 1.816 20 F HN -0.119 nan 8.300 nan 0.000 0.600 21 P HA 0.068 nan 4.420 nan 0.000 0.255 21 P C -0.416 177.037 177.300 0.256 0.000 1.248 21 P CA 0.545 63.794 63.100 0.248 0.000 0.807 21 P CB 0.548 32.425 31.700 0.297 0.000 1.150 22 N N 0.007 118.823 118.700 0.194 0.000 2.471 22 N HA 0.111 4.851 4.740 0.000 0.000 0.288 22 N C 1.077 176.671 175.510 0.140 0.000 1.220 22 N CA -0.582 52.562 53.050 0.156 0.000 0.893 22 N CB 0.968 39.529 38.487 0.124 0.000 1.256 22 N HN -0.133 nan 8.380 nan 0.000 0.534 23 Q N 0.472 120.339 119.800 0.111 0.000 2.197 23 Q HA -0.187 4.153 4.340 0.000 0.000 0.211 23 Q C 0.084 176.139 176.000 0.091 0.000 0.993 23 Q CA 1.482 57.340 55.803 0.092 0.000 0.883 23 Q CB -0.082 28.699 28.738 0.072 0.000 0.916 23 Q HN 0.503 nan 8.270 nan 0.000 0.418 24 N N -0.041 118.720 118.700 0.101 0.000 2.401 24 N HA -0.023 4.717 4.740 0.000 0.000 0.255 24 N C -0.068 175.518 175.510 0.126 0.000 1.110 24 N CA -0.233 52.881 53.050 0.108 0.000 0.949 24 N CB 0.448 38.999 38.487 0.107 0.000 1.110 24 N HN 0.173 nan 8.380 nan 0.000 0.490 25 Q N 1.859 121.721 119.800 0.104 0.000 2.247 25 Q HA 0.024 4.364 4.340 0.000 0.000 0.211 25 Q C 1.212 177.264 176.000 0.087 0.000 0.861 25 Q CA 0.156 55.999 55.803 0.066 0.000 0.949 25 Q CB 0.518 29.269 28.738 0.021 0.000 1.115 25 Q HN 0.693 nan 8.270 nan 0.000 0.507 26 T N 0.980 115.641 114.554 0.180 0.000 2.680 26 T HA -0.204 4.146 4.350 0.000 0.000 0.268 26 T C 1.776 176.654 174.700 0.295 0.000 1.033 26 T CA 1.249 63.538 62.100 0.317 0.000 1.152 26 T CB 0.048 69.086 68.868 0.282 0.000 0.859 26 T HN 0.198 nan 8.240 nan 0.000 0.452 27 R N 0.736 121.354 120.500 0.197 0.000 2.090 27 R HA 0.044 4.384 4.340 0.000 0.000 0.228 27 R C 2.426 178.680 176.300 -0.077 0.000 1.110 27 R CA 0.750 56.994 56.100 0.240 0.000 0.973 27 R CB -0.675 29.880 30.300 0.425 0.000 0.869 27 R HN 0.322 nan 8.270 nan 0.000 0.440 28 N N 1.004 119.337 118.700 -0.611 0.000 2.094 28 N HA -0.181 4.559 4.740 0.000 0.000 0.191 28 N C 1.935 177.295 175.510 -0.249 0.000 1.023 28 N CA 1.460 53.893 53.050 -1.028 0.000 0.857 28 N CB -0.517 37.518 38.487 -0.752 0.000 1.013 28 N HN 0.239 nan 8.380 nan 0.000 0.426 29 c N 0.230 118.855 118.600 0.041 0.000 2.455 29 c HA -0.088 4.482 4.570 0.000 0.000 0.281 29 c C 2.580 176.906 174.090 0.395 0.000 1.237 29 c CA 1.007 57.503 56.329 0.277 0.000 1.726 29 c CB -1.808 40.952 42.510 0.417 0.000 2.068 29 c HN 0.674 nan 8.230 nan 0.000 0.466 30 W N 1.077 122.523 121.300 0.244 0.000 2.304 30 W HA -0.265 4.395 4.660 0.000 0.000 0.315 30 W C 2.413 178.972 176.519 0.067 0.000 1.233 30 W CA 2.289 59.684 57.345 0.082 0.000 1.261 30 W CB -0.855 28.623 29.460 0.029 0.000 1.150 30 W HN 0.512 nan 8.180 nan 0.000 0.494 31 Q N 0.930 120.797 119.800 0.111 0.000 2.030 31 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 31 Q C 1.910 177.890 176.000 -0.034 0.000 0.986 31 Q CA 2.309 58.136 55.803 0.040 0.000 0.843 31 Q CB -1.043 27.894 28.738 0.332 0.000 0.904 31 Q HN 0.264 nan 8.270 nan 0.000 0.420 32 N N -0.952 117.793 118.700 0.075 0.000 2.309 32 N HA -0.168 4.572 4.740 0.000 0.000 0.182 32 N C 1.507 177.097 175.510 0.134 0.000 1.018 32 N CA 1.098 54.241 53.050 0.154 0.000 0.876 32 N CB -0.260 38.394 38.487 0.277 0.000 0.972 32 N HN 0.372 nan 8.380 nan 0.000 0.434 33 Y N 1.640 121.853 120.300 -0.146 0.000 2.263 33 Y HA -0.001 4.549 4.550 0.000 0.000 0.292 33 Y C 2.259 177.985 175.900 -0.291 0.000 1.130 33 Y CA 0.985 58.837 58.100 -0.413 0.000 1.179 33 Y CB -0.216 37.985 38.460 -0.433 0.000 0.998 33 Y HN -0.066 nan 8.280 nan 0.000 0.532 34 L N -0.365 120.691 121.223 -0.278 0.000 1.988 34 L HA -0.218 4.122 4.340 0.000 0.000 0.207 34 L C 2.138 178.853 176.870 -0.257 0.000 1.071 34 L CA 1.616 56.258 54.840 -0.328 0.000 0.744 34 L CB -0.651 41.137 42.059 -0.452 0.000 0.893 34 L HN 0.153 nan 8.230 nan 0.000 0.433 35 D N -0.238 119.985 120.400 -0.295 0.000 2.157 35 D HA -0.276 4.364 4.640 0.000 0.000 0.191 35 D C 1.782 177.823 176.300 -0.433 0.000 1.004 35 D CA 1.524 55.238 54.000 -0.476 0.000 0.854 35 D CB -0.287 40.015 40.800 -0.829 0.000 0.936 35 D HN 0.226 nan 8.370 nan 0.000 0.446 36 F N 1.057 120.815 119.950 -0.320 0.000 2.031 36 F HA -0.197 4.330 4.527 0.000 0.000 0.295 36 F C 2.414 178.090 175.800 -0.207 0.000 1.133 36 F CA 1.819 59.774 58.000 -0.075 0.000 1.188 36 F CB -0.815 38.213 39.000 0.046 0.000 0.974 36 F HN 0.013 nan 8.300 nan 0.000 0.473 37 H N -0.096 118.646 119.070 -0.547 0.000 2.457 37 H HA -0.065 4.491 4.556 0.000 0.000 0.297 37 H C 2.284 177.338 175.328 -0.457 0.000 1.092 37 H CA 1.892 57.560 56.048 -0.634 0.000 1.309 37 H CB -0.171 29.278 29.762 -0.521 0.000 1.382 37 H HN 0.271 nan 8.280 nan 0.000 0.535 38 R N -0.898 119.450 120.500 -0.254 0.000 2.093 38 R HA -0.066 4.274 4.340 0.000 0.000 0.224 38 R C 2.521 178.705 176.300 -0.193 0.000 1.101 38 R CA 1.056 57.045 56.100 -0.185 0.000 0.979 38 R CB -0.618 29.592 30.300 -0.149 0.000 0.877 38 R HN 0.366 nan 8.270 nan 0.000 0.441 39 c N 1.290 119.754 118.600 -0.226 0.000 2.462 39 c HA -0.095 4.475 4.570 0.000 0.000 0.278 39 c C 2.554 176.512 174.090 -0.221 0.000 1.253 39 c CA 0.987 57.226 56.329 -0.149 0.000 1.713 39 c CB -0.662 41.838 42.510 -0.017 0.000 2.049 39 c HN 0.530 nan 8.230 nan 0.000 0.477 40 E N 0.526 120.464 120.200 -0.436 0.000 2.033 40 E HA -0.311 4.039 4.350 0.000 0.000 0.199 40 E C 2.300 178.751 176.600 -0.249 0.000 1.011 40 E CA 1.762 57.902 56.400 -0.434 0.000 0.815 40 E CB -0.348 28.880 29.700 -0.787 0.000 0.755 40 E HN 0.639 nan 8.360 nan 0.000 0.451 41 K N -0.023 120.240 120.400 -0.229 0.000 2.074 41 K HA -0.227 4.093 4.320 0.000 0.000 0.209 41 K C 2.011 178.552 176.600 -0.097 0.000 1.048 41 K CA 1.236 57.443 56.287 -0.133 0.000 0.926 41 K CB -0.223 32.211 32.500 -0.110 0.000 0.713 41 K HN 0.200 nan 8.250 nan 0.000 0.444 42 A N 1.584 124.345 122.820 -0.098 0.000 1.834 42 A HA -0.206 4.114 4.320 0.000 0.000 0.216 42 A C 2.070 179.620 177.584 -0.057 0.000 1.203 42 A CA 2.035 54.032 52.037 -0.066 0.000 0.621 42 A CB -0.577 18.389 19.000 -0.058 0.000 0.841 42 A HN 0.305 nan 8.150 nan 0.000 0.446 43 M N -0.038 119.525 119.600 -0.063 0.000 2.331 43 M HA -0.141 4.339 4.480 0.000 0.000 0.260 43 M C 1.994 178.266 176.300 -0.046 0.000 1.072 43 M CA 1.955 57.225 55.300 -0.049 0.000 1.065 43 M CB -2.195 30.374 32.600 -0.052 0.000 1.392 43 M HN 0.477 nan 8.290 nan 0.000 0.427 44 T N 0.813 115.333 114.554 -0.057 0.000 2.814 44 T HA 0.132 4.482 4.350 0.000 0.000 0.254 44 T C 1.249 175.928 174.700 -0.034 0.000 1.037 44 T CA 1.238 63.311 62.100 -0.045 0.000 1.143 44 T CB -0.103 68.733 68.868 -0.053 0.000 0.866 44 T HN 0.494 nan 8.240 nan 0.000 0.431 45 A N 1.187 123.986 122.820 -0.036 0.000 2.916 45 A HA 0.332 4.652 4.320 0.000 0.000 0.254 45 A C 1.342 178.912 177.584 -0.023 0.000 1.544 45 A CA 0.328 52.349 52.037 -0.027 0.000 1.224 45 A CB -0.482 18.501 19.000 -0.028 0.000 1.012 45 A HN 0.427 nan 8.150 nan 0.000 0.636 46 K N -1.926 118.461 120.400 -0.022 0.000 2.183 46 K HA 0.149 4.469 4.320 0.000 0.000 0.145 46 K C 1.180 177.771 176.600 -0.016 0.000 2.020 46 K CA 1.104 57.380 56.287 -0.018 0.000 1.116 46 K CB -0.683 31.805 32.500 -0.020 0.000 2.056 46 K HN 1.094 nan 8.250 nan 0.000 0.480 47 G N 0.977 109.766 108.800 -0.019 0.000 5.059 47 G HA2 -0.411 3.549 3.960 0.000 0.000 0.336 47 G HA3 -0.411 3.549 3.960 0.000 0.000 0.336 47 G C 0.806 175.697 174.900 -0.015 0.000 1.364 47 G CA 1.209 46.299 45.100 -0.016 0.000 1.020 47 G HN 1.266 nan 8.290 nan 0.000 0.807 48 G N 0.826 109.618 108.800 -0.012 0.000 2.371 48 G HA2 0.074 4.034 3.960 0.000 0.000 0.299 48 G HA3 0.074 4.034 3.960 0.000 0.000 0.299 48 G C 0.461 175.356 174.900 -0.009 0.000 1.014 48 G CA 1.296 46.390 45.100 -0.010 0.000 1.097 48 G HN 2.130 nan 8.290 nan 0.000 0.512 49 D N -2.707 117.688 120.400 -0.008 0.000 2.911 49 D HA -0.338 4.302 4.640 0.000 0.000 0.227 49 D C 1.429 177.725 176.300 -0.007 0.000 1.164 49 D CA 1.728 55.724 54.000 -0.007 0.000 0.782 49 D CB -2.055 38.742 40.800 -0.005 0.000 1.094 49 D HN 2.061 nan 8.370 nan 0.000 0.425 50 V N -3.149 116.759 119.914 -0.010 0.000 4.614 50 V HA -0.344 3.776 4.120 0.000 0.000 0.246 50 V C 0.935 177.023 176.094 -0.010 0.000 0.564 50 V CA 1.174 63.467 62.300 -0.012 0.000 0.790 50 V CB -2.975 28.842 31.823 -0.011 0.000 0.747 50 V HN 0.659 nan 8.190 nan 0.000 1.119 51 S N -0.571 115.124 115.700 -0.009 0.000 2.573 51 S HA 0.693 5.163 4.470 0.000 0.000 0.277 51 S C 0.108 174.707 174.600 -0.003 0.000 1.346 51 S CA -0.097 58.100 58.200 -0.004 0.000 1.034 51 S CB 1.851 65.049 63.200 -0.003 0.000 0.879 51 S HN 2.159 nan 8.310 nan 0.000 0.528 52 V N -2.015 117.905 119.914 0.009 0.000 2.709 52 V HA 0.532 4.652 4.120 0.000 0.000 0.308 52 V C 0.030 176.157 176.094 0.054 0.000 1.062 52 V CA -1.378 60.937 62.300 0.024 0.000 0.901 52 V CB 0.645 32.489 31.823 0.035 0.000 1.003 52 V HN 1.220 nan 8.190 nan 0.000 0.425 53 c N 1.485 120.135 118.600 0.084 0.000 2.756 53 c HA 0.449 5.019 4.570 0.000 0.000 0.504 53 c C 1.428 175.678 174.090 0.266 0.000 1.028 53 c CA -0.100 56.319 56.329 0.151 0.000 1.167 53 c CB -1.832 40.806 42.510 0.213 0.000 1.444 53 c HN 1.107 nan 8.230 nan 0.000 0.577 54 E N 1.995 122.288 120.200 0.155 0.000 2.072 54 E HA -0.140 4.210 4.350 0.000 0.000 0.190 54 E C 1.872 178.488 176.600 0.026 0.000 0.982 54 E CA 1.202 57.660 56.400 0.097 0.000 0.803 54 E CB -0.278 29.435 29.700 0.021 0.000 0.755 54 E HN 0.837 nan 8.360 nan 0.000 0.453 55 W N 0.442 121.621 121.300 -0.201 0.000 2.290 55 W HA -0.344 4.316 4.660 0.000 0.000 0.311 55 W C 1.138 177.534 176.519 -0.205 0.000 1.238 55 W CA 1.926 59.108 57.345 -0.273 0.000 1.255 55 W CB -0.512 28.732 29.460 -0.359 0.000 1.145 55 W HN 0.210 nan 8.180 nan 0.000 0.506 56 Y N 0.293 120.711 120.300 0.195 0.000 2.181 56 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 56 Y C 2.794 178.674 175.900 -0.033 0.000 1.146 56 Y CA 2.059 60.243 58.100 0.140 0.000 1.164 56 Y CB -1.476 37.211 38.460 0.379 0.000 0.982 56 Y HN -0.018 nan 8.280 nan 0.000 0.515 57 R N 0.117 120.529 120.500 -0.148 0.000 2.115 57 R HA -0.112 4.228 4.340 0.000 0.000 0.230 57 R C 2.196 178.018 176.300 -0.797 0.000 1.111 57 R CA 0.657 56.276 56.100 -0.801 0.000 0.976 57 R CB 0.125 29.721 30.300 -1.174 0.000 0.870 57 R HN 0.101 nan 8.270 nan 0.000 0.445 58 R N 0.138 120.271 120.500 -0.613 0.000 2.062 58 R HA -0.067 4.273 4.340 0.000 0.000 0.231 58 R C 2.279 178.226 176.300 -0.589 0.000 1.136 58 R CA 1.158 56.818 56.100 -0.733 0.000 0.948 58 R CB -1.045 28.613 30.300 -1.070 0.000 0.845 58 R HN 0.117 nan 8.270 nan 0.000 0.430 59 V N 1.412 120.997 119.914 -0.549 0.000 2.233 59 V HA -0.292 3.828 4.120 0.000 0.000 0.247 59 V C 2.339 178.381 176.094 -0.086 0.000 1.050 59 V CA 2.188 64.314 62.300 -0.291 0.000 1.010 59 V CB -0.904 30.712 31.823 -0.346 0.000 0.637 59 V HN 0.398 nan 8.190 nan 0.000 0.444 60 Y N 0.713 120.973 120.300 -0.067 0.000 2.315 60 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 60 Y C 2.228 178.142 175.900 0.023 0.000 1.154 60 Y CA 1.333 59.464 58.100 0.052 0.000 1.229 60 Y CB -0.635 37.934 38.460 0.181 0.000 0.980 60 Y HN 0.022 nan 8.280 nan 0.000 0.540 61 K N 0.612 120.724 120.400 -0.480 0.000 2.148 61 K HA -0.053 4.267 4.320 0.000 0.000 0.204 61 K C 2.162 178.660 176.600 -0.169 0.000 1.050 61 K CA 1.154 57.192 56.287 -0.415 0.000 0.942 61 K CB -0.237 31.924 32.500 -0.564 0.000 0.724 61 K HN 0.461 nan 8.250 nan 0.000 0.446 62 S N 1.290 116.915 115.700 -0.125 0.000 2.345 62 S HA -0.008 4.462 4.470 0.000 0.000 0.219 62 S C 2.054 176.623 174.600 -0.053 0.000 1.031 62 S CA 0.898 59.064 58.200 -0.056 0.000 0.984 62 S CB -0.100 63.100 63.200 0.000 0.000 0.874 62 S HN 0.184 nan 8.310 nan 0.000 0.451 63 L N 0.666 121.871 121.223 -0.030 0.000 2.162 63 L HA 0.095 4.435 4.340 0.000 0.000 0.205 63 L C 0.659 177.477 176.870 -0.087 0.000 1.086 63 L CA 0.050 54.865 54.840 -0.042 0.000 0.778 63 L CB -0.523 41.530 42.059 -0.010 0.000 0.928 63 L HN 0.257 nan 8.230 nan 0.000 0.446 64 c N 2.021 120.620 118.600 -0.002 0.000 2.585 64 c HA 0.278 4.848 4.570 0.000 0.000 0.406 64 c C -1.671 172.251 174.090 -0.281 0.000 1.312 64 c CA -1.434 54.840 56.329 -0.092 0.000 1.924 64 c CB -0.193 42.445 42.510 0.213 0.000 2.578 64 c HN 0.158 nan 8.230 nan 0.000 0.580 65 P HA 0.166 nan 4.420 nan 0.000 0.271 65 P C 0.847 177.953 177.300 -0.323 0.000 1.218 65 P CA 0.076 62.847 63.100 -0.549 0.000 0.780 65 P CB 0.670 31.836 31.700 -0.891 0.000 0.901 66 I N 1.627 122.090 120.570 -0.177 0.000 2.113 66 I HA -0.377 3.793 4.170 0.000 0.000 0.242 66 I C 2.362 178.443 176.117 -0.059 0.000 1.057 66 I CA 2.479 63.731 61.300 -0.080 0.000 1.314 66 I CB -0.665 37.301 38.000 -0.057 0.000 1.022 66 I HN 0.387 nan 8.210 nan 0.000 0.408 67 S N -0.435 115.233 115.700 -0.052 0.000 2.400 67 S HA -0.207 4.263 4.470 0.000 0.000 0.232 67 S C 1.507 176.102 174.600 -0.009 0.000 1.025 67 S CA 1.083 59.285 58.200 0.003 0.000 0.993 67 S CB -0.631 62.599 63.200 0.049 0.000 0.808 67 S HN 0.436 nan 8.310 nan 0.000 0.478 68 W N 1.668 122.696 121.300 -0.453 0.000 2.380 68 W HA 0.115 4.775 4.660 0.000 0.000 0.317 68 W C 2.547 178.405 176.519 -1.102 0.000 1.196 68 W CA -0.627 56.133 57.345 -0.976 0.000 1.307 68 W CB -1.475 27.298 29.460 -1.145 0.000 1.157 68 W HN 0.094 nan 8.180 nan 0.000 0.483 69 V N 0.795 120.510 119.914 -0.332 0.000 2.324 69 V HA -0.356 3.764 4.120 0.000 0.000 0.250 69 V C 2.278 178.422 176.094 0.084 0.000 1.060 69 V CA 2.438 64.736 62.300 -0.003 0.000 1.042 69 V CB -1.268 30.704 31.823 0.249 0.000 0.650 69 V HN 0.133 nan 8.190 nan 0.000 0.450 70 S N 0.491 116.205 115.700 0.024 0.000 2.338 70 S HA -0.221 4.249 4.470 0.000 0.000 0.218 70 S C 2.165 176.803 174.600 0.062 0.000 1.032 70 S CA 1.928 60.164 58.200 0.061 0.000 0.999 70 S CB -0.965 62.255 63.200 0.033 0.000 0.905 70 S HN 0.824 nan 8.310 nan 0.000 0.439 71 T N -0.603 113.945 114.554 -0.010 0.000 2.778 71 T HA -0.160 4.190 4.350 0.000 0.000 0.269 71 T C 1.432 176.246 174.700 0.191 0.000 1.050 71 T CA 1.181 63.302 62.100 0.035 0.000 1.137 71 T CB -0.567 68.277 68.868 -0.040 0.000 0.860 71 T HN 0.395 nan 8.240 nan 0.000 0.468 72 W N 2.287 123.633 121.300 0.077 0.000 2.378 72 W HA 0.086 4.746 4.660 0.000 0.000 0.313 72 W C 2.107 178.671 176.519 0.075 0.000 1.197 72 W CA 0.219 57.624 57.345 0.100 0.000 1.304 72 W CB -1.239 28.095 29.460 -0.210 0.000 1.148 72 W HN 0.283 nan 8.180 nan 0.000 0.494 73 D N 0.258 120.850 120.400 0.321 0.000 2.116 73 D HA -0.190 4.450 4.640 0.000 0.000 0.193 73 D C 1.459 177.840 176.300 0.135 0.000 0.998 73 D CA 1.964 56.077 54.000 0.188 0.000 0.836 73 D CB -0.706 40.217 40.800 0.206 0.000 0.951 73 D HN 0.102 nan 8.370 nan 0.000 0.449 74 D N 0.068 120.555 120.400 0.146 0.000 2.106 74 D HA -0.145 4.495 4.640 0.000 0.000 0.191 74 D C 2.148 178.526 176.300 0.130 0.000 0.997 74 D CA 1.058 55.128 54.000 0.117 0.000 0.834 74 D CB -0.051 40.811 40.800 0.104 0.000 0.956 74 D HN -0.045 nan 8.370 nan 0.000 0.448 75 R N 0.358 120.973 120.500 0.193 0.000 2.091 75 R HA 0.010 4.350 4.340 0.000 0.000 0.238 75 R C 2.245 178.666 176.300 0.202 0.000 1.136 75 R CA 1.093 57.330 56.100 0.228 0.000 0.959 75 R CB -0.298 30.221 30.300 0.366 0.000 0.856 75 R HN 0.219 nan 8.270 nan 0.000 0.437 76 R N -0.464 120.122 120.500 0.144 0.000 2.096 76 R HA -0.038 4.302 4.340 0.000 0.000 0.235 76 R C 2.175 178.500 176.300 0.041 0.000 1.127 76 R CA 1.348 57.463 56.100 0.025 0.000 0.968 76 R CB -0.431 29.756 30.300 -0.189 0.000 0.861 76 R HN 0.244 nan 8.270 nan 0.000 0.440 77 A N 2.150 125.003 122.820 0.055 0.000 1.845 77 A HA -0.218 4.102 4.320 0.000 0.000 0.215 77 A C 1.966 179.582 177.584 0.054 0.000 1.195 77 A CA 1.701 53.768 52.037 0.051 0.000 0.616 77 A CB -0.518 18.515 19.000 0.056 0.000 0.832 77 A HN 0.545 nan 8.150 nan 0.000 0.443 78 E N -0.766 119.474 120.200 0.066 0.000 2.516 78 E HA 0.274 4.624 4.350 0.000 0.000 0.199 78 E C 0.937 177.574 176.600 0.063 0.000 1.069 78 E CA 0.507 56.943 56.400 0.059 0.000 0.876 78 E CB -0.629 29.106 29.700 0.059 0.000 0.843 78 E HN 0.935 nan 8.360 nan 0.000 0.530 79 G N 1.362 110.208 108.800 0.076 0.000 2.198 79 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 79 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 79 G C 0.580 175.536 174.900 0.093 0.000 1.042 79 G CA 0.709 45.857 45.100 0.080 0.000 0.791 79 G HN 0.534 nan 8.290 nan 0.000 0.502 80 T N -2.950 111.676 114.554 0.120 0.000 3.252 80 T HA 0.487 4.837 4.350 0.000 0.000 0.286 80 T C 0.338 175.124 174.700 0.143 0.000 1.013 80 T CA -0.286 61.876 62.100 0.103 0.000 0.914 80 T CB 0.117 69.031 68.868 0.075 0.000 1.131 80 T HN 0.841 nan 8.240 nan 0.000 0.529 81 F N 5.186 125.158 119.950 0.037 0.000 2.466 81 F HA 0.378 4.905 4.527 0.000 0.000 0.363 81 F C -1.024 174.794 175.800 0.030 0.000 1.109 81 F CA -2.485 55.540 58.000 0.040 0.000 1.161 81 F CB 1.294 40.310 39.000 0.025 0.000 1.117 81 F HN -0.055 nan 8.300 nan 0.000 0.539 82 P HA 0.032 nan 4.420 nan 0.000 0.230 82 P C 0.500 177.606 177.300 -0.323 0.000 1.158 82 P CA 0.463 63.386 63.100 -0.294 0.000 0.769 82 P CB 0.015 31.551 31.700 -0.273 0.000 0.807 83 G N 0.459 108.861 108.800 -0.663 0.000 2.504 83 G HA2 0.365 4.325 3.960 0.000 0.000 0.288 83 G HA3 0.365 4.325 3.960 0.000 0.000 0.288 83 G C -0.849 174.068 174.900 0.027 0.000 1.182 83 G CA -0.311 44.645 45.100 -0.240 0.000 0.894 83 G HN -0.108 nan 8.290 nan 0.000 0.521 84 K N 0.257 120.699 120.400 0.069 0.000 2.263 84 K HA 0.558 4.878 4.320 0.000 0.000 0.272 84 K C -0.133 176.505 176.600 0.062 0.000 1.033 84 K CA -0.239 56.091 56.287 0.072 0.000 0.884 84 K CB 0.864 33.385 32.500 0.035 0.000 1.107 84 K HN 0.363 nan 8.250 nan 0.000 0.460 85 I N 0.000 120.610 120.570 0.066 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.301 61.300 0.002 0.000 1.566 85 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494