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 1lyw_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPEVLKNYMD AQYYGEIGIG TPPQcFTVVF DTGSSNLWVP SIHcKLLDIA DATA SEQUENCE cWIHHKYNSD KSSTYVKNGT SFDIHYGSGS LSGYLSQDTV SVPcQ 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.087 176.117 -0.049 0.000 1.063 3 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 3 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 4 P HA 0.263 nan 4.420 nan 0.000 0.280 4 P C 0.213 177.447 177.300 -0.109 0.000 1.244 4 P CA -0.445 62.615 63.100 -0.066 0.000 0.784 4 P CB 1.128 32.802 31.700 -0.043 0.000 0.913 5 E N 2.143 122.256 120.200 -0.145 0.000 2.463 5 E HA -0.248 nan 4.350 nan 0.000 0.201 5 E C 1.461 177.963 176.600 -0.163 0.000 1.045 5 E CA 2.157 58.426 56.400 -0.218 0.000 0.872 5 E CB -0.564 28.955 29.700 -0.301 0.000 0.797 5 E HN 0.547 8.832 8.360 -0.125 0.000 0.538 6 V N -0.202 119.652 119.914 -0.099 0.000 2.358 6 V HA -0.248 nan 4.120 nan 0.000 0.246 6 V C 0.827 176.869 176.094 -0.088 0.000 1.047 6 V CA 2.286 64.546 62.300 -0.067 0.000 1.035 6 V CB -0.663 31.138 31.823 -0.037 0.000 0.658 6 V HN -0.025 8.027 8.190 -0.084 0.088 0.452 7 L N -4.913 116.250 121.223 -0.100 0.000 2.552 7 L HA -0.099 nan 4.340 nan 0.000 0.227 7 L C 0.176 176.955 176.870 -0.151 0.000 1.146 7 L CA 0.183 54.965 54.840 -0.097 0.000 0.858 7 L CB -0.417 41.597 42.059 -0.075 0.000 0.969 7 L HN -0.663 7.509 8.230 -0.098 0.000 0.451 8 K N -0.589 119.659 120.400 -0.253 0.000 2.322 8 K HA -0.016 nan 4.320 nan 0.000 0.283 8 K C 0.287 176.637 176.600 -0.416 0.000 1.042 8 K CA 0.071 56.078 56.287 -0.468 0.000 0.958 8 K CB 0.042 32.024 32.500 -0.864 0.000 0.984 8 K HN -0.884 7.022 8.250 -0.240 0.200 0.473 9 N N 4.375 122.892 118.700 -0.306 0.000 2.046 9 N HA -0.244 nan 4.740 nan 0.000 0.190 9 N C 1.792 177.320 175.510 0.030 0.000 1.085 9 N CA 2.360 55.359 53.050 -0.086 0.000 0.876 9 N CB 0.220 38.718 38.487 0.018 0.000 1.052 9 N HN 0.329 8.532 8.380 -0.295 0.000 0.432 10 Y N -5.552 114.769 120.300 0.036 0.000 4.118 10 Y HA -0.293 nan 4.550 nan 0.000 0.350 10 Y C 0.266 176.178 175.900 0.021 0.000 1.090 10 Y CA 2.077 60.198 58.100 0.034 0.000 2.216 10 Y CB -2.414 36.094 38.460 0.080 0.000 0.986 10 Y HN 0.361 8.871 8.280 0.382 0.000 0.484 11 M N -1.668 118.033 119.600 0.169 0.000 2.534 11 M HA 0.024 nan 4.480 nan 0.000 0.263 11 M C 0.336 176.671 176.300 0.060 0.000 1.152 11 M CA 0.567 55.926 55.300 0.098 0.000 1.145 11 M CB 1.202 33.849 32.600 0.077 0.000 1.333 11 M HN -0.397 7.857 8.290 0.138 0.119 0.477 12 D N -1.982 118.457 120.400 0.065 0.000 2.914 12 D HA 0.087 nan 4.640 nan 0.000 0.349 12 D C -1.106 175.236 176.300 0.069 0.000 1.540 12 D CA -0.286 53.744 54.000 0.051 0.000 0.778 12 D CB 1.907 42.727 40.800 0.034 0.000 1.213 12 D HN -0.438 8.231 8.370 0.080 -0.251 0.451 13 A N -0.304 122.580 122.820 0.107 0.000 2.561 13 A HA -0.123 nan 4.320 nan 0.000 0.234 13 A C -0.020 177.643 177.584 0.132 0.000 1.055 13 A CA 0.660 52.780 52.037 0.138 0.000 0.756 13 A CB 0.639 19.764 19.000 0.208 0.000 0.986 13 A HN -0.453 7.762 8.150 0.108 0.000 0.505 14 Q N -0.813 118.965 119.800 -0.036 0.000 2.376 14 Q HA -0.033 nan 4.340 nan 0.000 0.206 14 Q C -0.181 175.556 176.000 -0.437 0.000 0.921 14 Q CA 0.954 56.584 55.803 -0.288 0.000 0.911 14 Q CB 0.776 29.159 28.738 -0.592 0.000 1.032 14 Q HN 0.374 8.614 8.270 -0.049 0.000 0.510 15 Y N -0.094 120.288 120.300 0.137 0.000 2.721 15 Y HA 0.207 nan 4.550 nan 0.000 0.328 15 Y C -1.860 174.194 175.900 0.257 0.000 1.003 15 Y CA -2.365 55.823 58.100 0.147 0.000 1.275 15 Y CB -1.617 36.955 38.460 0.186 0.000 1.097 15 Y HN -0.364 7.960 8.280 0.072 0.000 0.514 16 Y N -0.881 119.569 120.300 0.250 0.000 2.638 16 Y HA 0.726 nan 4.550 nan 0.000 0.339 16 Y C -1.357 174.644 175.900 0.168 0.000 1.084 16 Y CA -2.742 55.314 58.100 -0.073 0.000 1.068 16 Y CB 2.702 41.072 38.460 -0.151 0.000 1.294 16 Y HN -0.254 7.890 8.280 -0.227 0.000 0.480 17 G N -2.302 106.600 108.800 0.169 0.000 2.495 17 G HA2 0.002 nan 3.960 nan 0.000 0.294 17 G HA3 0.002 nan 3.960 nan 0.000 0.294 17 G C -3.589 171.441 174.900 0.217 0.000 1.397 17 G CA 0.154 45.485 45.100 0.386 0.000 0.790 17 G HN -0.029 8.094 8.290 -0.278 0.000 0.486 18 E N -0.800 119.541 120.200 0.236 0.000 2.231 18 E HA 0.843 nan 4.350 nan 0.000 0.277 18 E C -0.624 176.085 176.600 0.183 0.000 0.999 18 E CA -1.310 55.187 56.400 0.162 0.000 0.827 18 E CB 1.566 31.337 29.700 0.119 0.000 1.101 18 E HN 0.134 8.640 8.360 0.243 0.000 0.393 19 I N -1.206 119.460 120.570 0.159 0.000 3.343 19 I HA 0.864 nan 4.170 nan 0.000 0.315 19 I C -1.943 174.270 176.117 0.160 0.000 1.153 19 I CA -2.402 58.993 61.300 0.157 0.000 0.952 19 I CB 4.516 42.610 38.000 0.158 0.000 1.287 19 I HN 0.305 8.608 8.210 0.155 0.000 0.472 20 G N -2.212 106.675 108.800 0.144 0.000 2.571 20 G HA2 0.802 nan 3.960 nan 0.000 0.304 20 G HA3 0.802 nan 3.960 nan 0.000 0.304 20 G C -2.492 172.516 174.900 0.181 0.000 1.314 20 G CA -1.435 43.759 45.100 0.156 0.000 0.975 20 G HN 0.281 8.546 8.290 0.118 0.096 0.485 21 I N 1.252 121.987 120.570 0.276 0.000 2.545 21 I HA 0.580 nan 4.170 nan 0.000 0.292 21 I C -0.696 175.564 176.117 0.238 0.000 1.040 21 I CA -1.260 60.141 61.300 0.167 0.000 1.068 21 I CB 3.385 41.364 38.000 -0.035 0.000 1.251 21 I HN 0.349 8.844 8.210 0.380 -0.057 0.424 22 G N 7.032 115.950 108.800 0.197 0.000 2.756 22 G HA2 -0.318 nan 3.960 nan 0.000 0.678 22 G HA3 -0.318 nan 3.960 nan 0.000 0.678 22 G C -1.517 173.474 174.900 0.153 0.000 1.349 22 G CA -0.432 44.815 45.100 0.245 0.000 0.847 22 G HN 0.051 8.421 8.290 0.134 0.000 0.548 23 T N 1.540 116.175 114.554 0.135 0.000 2.985 23 T HA 0.442 nan 4.350 nan 0.000 0.315 23 T C -2.301 172.440 174.700 0.069 0.000 1.001 23 T CA -1.754 60.398 62.100 0.086 0.000 1.016 23 T CB 1.599 70.514 68.868 0.078 0.000 0.993 23 T HN -0.307 8.031 8.240 0.163 0.000 0.454 24 P HA 0.392 nan 4.420 nan 0.000 0.269 24 P C -2.645 174.680 177.300 0.042 0.000 1.209 24 P CA -1.926 61.192 63.100 0.030 0.000 0.776 24 P CB -0.791 30.912 31.700 0.005 0.000 0.876 25 P HA 0.007 nan 4.420 nan 0.000 0.268 25 P C -1.718 175.573 177.300 -0.015 0.000 1.205 25 P CA 0.135 63.259 63.100 0.040 0.000 0.771 25 P CB 0.675 32.389 31.700 0.023 0.000 0.858 26 Q N 3.290 123.084 119.800 -0.011 0.000 2.333 26 Q HA 0.279 nan 4.340 nan 0.000 0.265 26 Q C -0.666 174.996 176.000 -0.562 0.000 0.989 26 Q CA -1.352 54.304 55.803 -0.245 0.000 0.842 26 Q CB 2.956 31.636 28.738 -0.097 0.000 1.262 26 Q HN 0.389 8.691 8.270 0.111 0.035 0.451 27 c N 3.707 121.938 118.600 -0.615 0.000 2.536 27 c HA 0.553 nan 4.570 nan 0.000 0.396 27 c C -0.698 172.921 174.090 -0.784 0.000 1.279 27 c CA 0.098 56.123 56.329 -0.506 0.000 2.148 27 c CB -0.257 42.096 42.510 -0.263 0.000 2.584 27 c HN 0.756 8.677 8.230 -0.515 0.000 0.579 28 F N 1.636 121.610 119.950 0.041 0.000 2.596 28 F HA 0.192 nan 4.527 nan 0.000 0.311 28 F C -1.532 174.263 175.800 -0.008 0.000 1.116 28 F CA -1.000 57.043 58.000 0.072 0.000 0.957 28 F CB 3.984 42.967 39.000 -0.028 0.000 1.250 28 F HN 0.270 8.630 8.300 0.101 0.000 0.444 29 T N 4.148 118.779 114.554 0.130 0.000 2.744 29 T HA 0.583 nan 4.350 nan 0.000 0.291 29 T C -0.175 174.416 174.700 -0.182 0.000 0.957 29 T CA -1.052 61.036 62.100 -0.020 0.000 1.002 29 T CB -0.207 68.635 68.868 -0.044 0.000 0.919 29 T HN 0.334 8.659 8.240 0.142 0.000 0.468 30 V N 1.308 121.045 119.914 -0.295 0.000 3.126 30 V HA 0.632 nan 4.120 nan 0.000 0.314 30 V C -1.912 173.842 176.094 -0.567 0.000 1.138 30 V CA -2.742 59.280 62.300 -0.464 0.000 1.034 30 V CB 3.022 34.554 31.823 -0.486 0.000 1.075 30 V HN -0.011 8.005 8.190 -0.290 0.000 0.442 31 V N -1.226 118.389 119.914 -0.498 0.000 2.383 31 V HA 0.432 nan 4.120 nan 0.000 0.275 31 V C 0.421 176.342 176.094 -0.288 0.000 1.036 31 V CA -0.990 61.116 62.300 -0.323 0.000 0.889 31 V CB -0.478 31.240 31.823 -0.175 0.000 0.985 31 V HN 0.076 7.947 8.190 -0.531 0.000 0.459 32 F N 7.819 127.822 119.950 0.088 0.000 2.487 32 F HA -0.136 nan 4.527 nan 0.000 0.364 32 F C -0.279 175.579 175.800 0.097 0.000 1.126 32 F CA -0.209 57.829 58.000 0.062 0.000 1.135 32 F CB -0.095 38.943 39.000 0.062 0.000 1.127 32 F HN 0.472 8.634 8.300 -0.231 0.000 0.559 33 D N 5.816 126.344 120.400 0.214 0.000 2.446 33 D HA 0.160 nan 4.640 nan 0.000 0.251 33 D C 0.697 177.080 176.300 0.139 0.000 1.137 33 D CA -1.430 52.685 54.000 0.191 0.000 0.890 33 D CB 1.245 42.161 40.800 0.195 0.000 1.071 33 D HN 0.033 8.511 8.370 0.179 0.000 0.528 34 T N 0.763 115.383 114.554 0.110 0.000 3.155 34 T HA 0.061 nan 4.350 nan 0.000 0.264 34 T C 0.911 175.647 174.700 0.059 0.000 1.160 34 T CA 0.689 62.827 62.100 0.064 0.000 1.075 34 T CB -0.748 68.137 68.868 0.027 0.000 0.921 34 T HN 0.475 8.787 8.240 0.119 0.000 0.533 35 G N 1.570 110.418 108.800 0.079 0.000 3.277 35 G HA2 0.169 nan 3.960 nan 0.000 0.243 35 G HA3 0.169 nan 3.960 nan 0.000 0.243 35 G C -1.164 173.778 174.900 0.070 0.000 1.107 35 G CA -0.319 44.819 45.100 0.062 0.000 0.771 35 G HN -0.282 8.237 8.290 0.108 -0.165 0.544 36 S N -0.647 115.107 115.700 0.089 0.000 2.651 36 S HA 0.387 nan 4.470 nan 0.000 0.279 36 S C -1.118 173.528 174.600 0.075 0.000 1.148 36 S CA -0.750 57.508 58.200 0.097 0.000 0.837 36 S CB 2.292 65.585 63.200 0.154 0.000 1.138 36 S HN -0.498 7.813 8.310 0.093 0.055 0.478 37 S N -0.001 115.739 115.700 0.067 0.000 2.937 37 S HA 0.105 nan 4.470 nan 0.000 0.252 37 S C -1.088 173.535 174.600 0.038 0.000 1.022 37 S CA 0.449 58.677 58.200 0.046 0.000 1.079 37 S CB 0.477 63.696 63.200 0.033 0.000 1.035 37 S HN 0.228 8.583 8.310 0.074 0.000 0.594 38 N N 0.811 119.543 118.700 0.054 0.000 2.292 38 N HA 0.196 nan 4.740 nan 0.000 0.303 38 N C -1.600 173.929 175.510 0.032 0.000 1.140 38 N CA -0.231 52.844 53.050 0.042 0.000 0.788 38 N CB 1.769 40.282 38.487 0.044 0.000 1.361 38 N HN -0.509 7.919 8.380 0.081 0.000 0.489 39 L N 2.918 124.142 121.223 0.001 0.000 2.322 39 L HA 0.359 nan 4.340 nan 0.000 0.281 39 L C -1.018 175.848 176.870 -0.007 0.000 1.014 39 L CA -0.374 54.418 54.840 -0.080 0.000 0.815 39 L CB 1.581 43.586 42.059 -0.089 0.000 1.247 39 L HN 0.045 8.279 8.230 0.006 0.000 0.421 40 W N 2.125 123.313 121.300 -0.187 0.000 3.372 40 W HA 0.372 nan 4.660 nan 0.000 0.315 40 W C -2.440 173.913 176.519 -0.276 0.000 1.223 40 W CA -1.286 55.939 57.345 -0.200 0.000 1.202 40 W CB 0.926 30.297 29.460 -0.148 0.000 1.367 40 W HN -0.369 7.502 8.180 -0.516 0.000 0.531 41 V N -2.950 116.963 119.914 -0.001 0.000 3.102 41 V HA 0.415 nan 4.120 nan 0.000 0.312 41 V C -2.742 173.399 176.094 0.078 0.000 1.135 41 V CA -3.710 58.443 62.300 -0.245 0.000 1.022 41 V CB 0.468 31.784 31.823 -0.845 0.000 1.056 41 V HN 0.161 8.402 8.190 0.086 0.000 0.436 42 P HA 0.234 nan 4.420 nan 0.000 0.272 42 P C -1.351 175.997 177.300 0.081 0.000 1.230 42 P CA 0.005 63.185 63.100 0.134 0.000 0.788 42 P CB 1.062 32.865 31.700 0.172 0.000 0.949 43 S N -0.905 114.813 115.700 0.030 0.000 2.578 43 S HA 0.367 nan 4.470 nan 0.000 0.301 43 S C 0.229 174.801 174.600 -0.047 0.000 1.091 43 S CA -2.050 56.135 58.200 -0.026 0.000 1.032 43 S CB 1.602 64.725 63.200 -0.127 0.000 1.064 43 S HN -0.251 8.071 8.310 0.019 0.000 0.508 44 I N 3.153 123.624 120.570 -0.165 0.000 2.454 44 I HA -0.233 nan 4.170 nan 0.000 0.254 44 I C 0.426 176.440 176.117 -0.171 0.000 1.156 44 I CA 0.806 61.988 61.300 -0.197 0.000 1.433 44 I CB 0.740 38.550 38.000 -0.317 0.000 1.082 44 I HN 0.144 8.221 8.210 -0.223 0.000 0.432 45 H N 1.208 120.285 119.070 0.012 0.000 2.983 45 H HA 0.037 nan 4.556 nan 0.000 0.222 45 H C -0.763 174.575 175.328 0.017 0.000 1.828 45 H CA -0.975 55.090 56.048 0.028 0.000 1.309 45 H CB -2.449 27.359 29.762 0.076 0.000 1.644 45 H HN -0.665 7.386 8.280 -0.330 0.031 0.561 46 c N -1.128 117.525 118.600 0.088 0.000 2.637 46 c HA 0.133 nan 4.570 nan 0.000 0.418 46 c C 0.947 175.073 174.090 0.060 0.000 1.319 46 c CA -1.166 55.199 56.329 0.059 0.000 1.949 46 c CB 1.087 43.632 42.510 0.057 0.000 2.639 46 c HN 0.051 8.251 8.230 0.066 0.069 0.594 47 K N 2.651 123.072 120.400 0.035 0.000 2.057 47 K HA -0.240 nan 4.320 nan 0.000 0.207 47 K C -0.403 176.213 176.600 0.027 0.000 1.049 47 K CA 2.029 58.332 56.287 0.026 0.000 0.931 47 K CB 0.114 32.617 32.500 0.004 0.000 0.714 47 K HN 0.370 8.630 8.250 0.017 0.000 0.440 48 L N -3.444 117.796 121.223 0.027 0.000 2.354 48 L HA 0.190 nan 4.340 nan 0.000 0.269 48 L C -0.782 176.114 176.870 0.042 0.000 1.005 48 L CA -1.343 53.514 54.840 0.028 0.000 0.819 48 L CB 1.893 43.962 42.059 0.017 0.000 1.311 48 L HN -0.584 7.662 8.230 0.026 0.000 0.423 49 L N 3.641 124.889 121.223 0.041 0.000 2.389 49 L HA 0.108 nan 4.340 nan 0.000 0.265 49 L C -1.072 175.822 176.870 0.039 0.000 1.167 49 L CA -0.614 54.263 54.840 0.060 0.000 1.045 49 L CB -0.690 41.404 42.059 0.059 0.000 1.351 49 L HN 0.211 8.459 8.230 0.030 0.000 0.419 50 D N 4.643 125.071 120.400 0.048 0.000 2.592 50 D HA 0.165 nan 4.640 nan 0.000 0.259 50 D C 1.174 177.502 176.300 0.046 0.000 1.144 50 D CA -1.803 52.210 54.000 0.022 0.000 1.080 50 D CB 1.588 42.398 40.800 0.016 0.000 1.225 50 D HN -0.464 7.908 8.370 0.065 0.037 0.619 51 I N -1.047 119.529 120.570 0.009 0.000 2.335 51 I HA -0.393 nan 4.170 nan 0.000 0.251 51 I C 1.670 177.788 176.117 0.001 0.000 1.129 51 I CA 2.998 64.313 61.300 0.024 0.000 1.402 51 I CB -0.434 37.555 38.000 -0.019 0.000 1.069 51 I HN 0.095 8.297 8.210 -0.013 0.000 0.424 52 A N -0.032 122.772 122.820 -0.027 0.000 1.873 52 A HA -0.157 nan 4.320 nan 0.000 0.215 52 A C 2.107 179.676 177.584 -0.025 0.000 1.186 52 A CA 2.842 54.824 52.037 -0.091 0.000 0.616 52 A CB -1.263 17.786 19.000 0.081 0.000 0.823 52 A HN 0.058 8.190 8.150 0.008 0.023 0.442 53 c N -1.427 117.222 118.600 0.080 0.000 2.446 53 c HA -0.132 nan 4.570 nan 0.000 0.279 53 c C 1.202 175.375 174.090 0.138 0.000 1.366 53 c CA 2.518 58.917 56.329 0.116 0.000 1.763 53 c CB -1.576 41.001 42.510 0.111 0.000 1.929 53 c HN -0.592 7.898 8.230 0.080 -0.213 0.509 54 W N 1.140 122.405 121.300 -0.058 0.000 2.381 54 W HA -0.323 nan 4.660 nan 0.000 0.321 54 W C 1.932 178.413 176.519 -0.064 0.000 1.196 54 W CA 3.026 60.340 57.345 -0.052 0.000 1.304 54 W CB 0.361 29.785 29.460 -0.060 0.000 1.166 54 W HN -0.257 7.952 8.180 0.253 0.123 0.473 55 I N -7.244 113.273 120.570 -0.088 0.000 2.617 55 I HA -0.214 nan 4.170 nan 0.000 0.256 55 I C 0.728 176.724 176.117 -0.201 0.000 1.167 55 I CA 1.608 62.767 61.300 -0.236 0.000 1.469 55 I CB -0.287 37.643 38.000 -0.117 0.000 1.098 55 I HN -0.587 7.688 8.210 0.109 0.000 0.436 56 H N -0.364 118.656 119.070 -0.082 0.000 2.603 56 H HA 0.079 nan 4.556 nan 0.000 0.370 56 H C -1.111 174.198 175.328 -0.031 0.000 1.225 56 H CA -0.594 55.389 56.048 -0.109 0.000 1.410 56 H CB 0.748 30.505 29.762 -0.010 0.000 1.495 56 H HN -0.869 7.274 8.280 -0.228 0.000 0.602 57 H N 0.597 119.780 119.070 0.188 0.000 2.502 57 H HA 0.139 nan 4.556 nan 0.000 0.327 57 H C -0.847 174.661 175.328 0.300 0.000 1.099 57 H CA -0.468 55.666 56.048 0.143 0.000 1.323 57 H CB 0.859 30.666 29.762 0.076 0.000 1.450 57 H HN 0.168 8.502 8.280 0.090 0.000 0.502 58 K N 1.503 122.128 120.400 0.376 0.000 2.318 58 K HA 0.180 nan 4.320 nan 0.000 0.249 58 K C -1.500 175.350 176.600 0.417 0.000 0.942 58 K CA -2.171 54.318 56.287 0.337 0.000 0.808 58 K CB 2.123 34.708 32.500 0.142 0.000 1.189 58 K HN 0.123 8.523 8.250 0.250 0.000 0.428 59 Y N 4.015 124.449 120.300 0.223 0.000 2.359 59 Y HA -0.207 nan 4.550 nan 0.000 0.330 59 Y C -1.979 173.915 175.900 -0.011 0.000 1.143 59 Y CA -0.238 57.971 58.100 0.182 0.000 1.318 59 Y CB 1.211 39.663 38.460 -0.013 0.000 1.234 59 Y HN 0.761 9.123 8.280 0.325 0.113 0.522 60 N N 6.949 125.321 118.700 -0.546 0.000 2.531 60 N HA 0.287 nan 4.740 nan 0.000 0.268 60 N C -0.055 174.934 175.510 -0.869 0.000 1.023 60 N CA -1.598 51.084 53.050 -0.613 0.000 0.896 60 N CB 0.942 39.251 38.487 -0.298 0.000 1.233 60 N HN -0.438 7.987 8.380 -0.268 -0.206 0.512 61 S N 4.600 119.662 115.700 -1.062 0.000 2.428 61 S HA -0.179 nan 4.470 nan 0.000 0.230 61 S C 1.282 175.643 174.600 -0.398 0.000 1.014 61 S CA 2.439 60.077 58.200 -0.936 0.000 0.957 61 S CB 0.086 62.362 63.200 -1.539 0.000 0.784 61 S HN 0.607 8.350 8.310 -0.945 0.000 0.499 62 D N 2.018 122.255 120.400 -0.271 0.000 2.158 62 D HA -0.210 nan 4.640 nan 0.000 0.197 62 D C 0.910 177.171 176.300 -0.065 0.000 0.995 62 D CA 2.654 56.594 54.000 -0.100 0.000 0.846 62 D CB -0.039 40.718 40.800 -0.072 0.000 0.941 62 D HN -0.327 8.014 8.370 -0.319 -0.162 0.456 63 K N -1.335 119.003 120.400 -0.104 0.000 3.141 63 K HA 0.169 nan 4.320 nan 0.000 0.248 63 K C -1.482 175.113 176.600 -0.008 0.000 1.282 63 K CA -1.274 54.983 56.287 -0.050 0.000 1.251 63 K CB -1.347 31.114 32.500 -0.065 0.000 1.533 63 K HN -0.681 7.439 8.250 -0.180 0.022 0.409 64 S N -0.983 114.740 115.700 0.037 0.000 2.706 64 S HA 0.136 nan 4.470 nan 0.000 0.270 64 S C 0.436 175.125 174.600 0.149 0.000 1.163 64 S CA -0.583 57.686 58.200 0.115 0.000 1.042 64 S CB 1.297 64.612 63.200 0.191 0.000 1.079 64 S HN -0.614 7.651 8.310 0.036 0.067 0.474 65 S N 7.236 123.003 115.700 0.112 0.000 2.474 65 S HA -0.055 nan 4.470 nan 0.000 0.235 65 S C 1.111 175.776 174.600 0.110 0.000 0.997 65 S CA 2.249 60.507 58.200 0.098 0.000 0.949 65 S CB 0.399 63.638 63.200 0.066 0.000 0.766 65 S HN 0.782 9.148 8.310 0.093 0.000 0.517 66 T N -3.205 111.432 114.554 0.138 0.000 3.037 66 T HA 0.064 nan 4.350 nan 0.000 0.252 66 T C 0.200 174.993 174.700 0.156 0.000 1.073 66 T CA -0.667 61.508 62.100 0.124 0.000 1.091 66 T CB -0.075 68.860 68.868 0.112 0.000 0.935 66 T HN -0.518 7.774 8.240 0.154 0.040 0.488 67 Y N 3.983 124.352 120.300 0.116 0.000 2.904 67 Y HA -0.356 nan 4.550 nan 0.000 0.336 67 Y C -1.307 174.658 175.900 0.109 0.000 1.263 67 Y CA 0.952 59.140 58.100 0.146 0.000 1.547 67 Y CB 0.457 39.028 38.460 0.184 0.000 1.272 67 Y HN -0.698 7.794 8.280 0.354 0.000 0.596 68 V N 9.086 128.577 119.914 -0.706 0.000 2.525 68 V HA 0.204 nan 4.120 nan 0.000 0.299 68 V C -1.600 174.015 176.094 -0.798 0.000 1.034 68 V CA -1.524 60.382 62.300 -0.657 0.000 0.863 68 V CB 2.656 34.336 31.823 -0.238 0.000 0.999 68 V HN 0.387 8.241 8.190 -0.380 0.108 0.423 69 K N 8.367 128.343 120.400 -0.707 0.000 2.440 69 K HA -0.219 nan 4.320 nan 0.000 0.270 69 K C -1.139 175.434 176.600 -0.044 0.000 0.980 69 K CA 1.546 57.706 56.287 -0.213 0.000 0.953 69 K CB 0.335 32.802 32.500 -0.055 0.000 0.925 69 K HN 0.297 8.170 8.250 -0.628 0.000 0.497 70 N N 3.490 122.239 118.700 0.082 0.000 2.801 70 N HA 0.076 nan 4.740 nan 0.000 0.280 70 N C 0.696 176.254 175.510 0.080 0.000 0.835 70 N CA 0.080 53.178 53.050 0.082 0.000 1.145 70 N CB 1.628 40.190 38.487 0.124 0.000 1.516 70 N HN 0.498 8.975 8.380 0.162 0.000 1.122 71 G N 1.926 110.799 108.800 0.122 0.000 2.234 71 G HA2 -0.330 nan 3.960 nan 0.000 0.260 71 G HA3 -0.330 nan 3.960 nan 0.000 0.260 71 G C -0.223 174.712 174.900 0.058 0.000 0.987 71 G CA 0.622 45.736 45.100 0.024 0.000 0.625 71 G HN -0.312 8.110 8.290 0.220 0.000 0.532 72 T N 5.597 120.217 114.554 0.110 0.000 2.738 72 T HA -0.193 nan 4.350 nan 0.000 0.277 72 T C -0.525 174.276 174.700 0.168 0.000 0.981 72 T CA 1.561 63.732 62.100 0.118 0.000 1.211 72 T CB -0.056 68.890 68.868 0.130 0.000 0.932 72 T HN -0.120 8.456 8.240 0.117 -0.265 0.522 73 S N 7.339 123.102 115.700 0.104 0.000 2.580 73 S HA 0.591 nan 4.470 nan 0.000 0.274 73 S C -1.153 173.522 174.600 0.125 0.000 1.329 73 S CA -0.314 57.928 58.200 0.070 0.000 1.036 73 S CB 0.962 64.168 63.200 0.009 0.000 0.919 73 S HN -0.179 8.170 8.310 0.065 0.000 0.515 74 F N -1.282 118.700 119.950 0.053 0.000 2.650 74 F HA 0.442 nan 4.527 nan 0.000 0.320 74 F C -2.351 173.436 175.800 -0.023 0.000 1.091 74 F CA -1.768 56.238 58.000 0.010 0.000 0.962 74 F CB 3.306 42.304 39.000 -0.004 0.000 1.363 74 F HN 0.497 8.540 8.300 -0.428 0.000 0.482 75 D N 0.929 121.549 120.400 0.366 0.000 2.349 75 D HA 0.151 nan 4.640 nan 0.000 0.224 75 D C -1.495 174.906 176.300 0.169 0.000 1.323 75 D CA 0.190 54.312 54.000 0.202 0.000 0.917 75 D CB 0.641 41.481 40.800 0.067 0.000 1.524 75 D HN 0.088 8.686 8.370 0.381 0.000 0.505 76 I N -0.758 119.907 120.570 0.158 0.000 2.498 76 I HA 0.397 nan 4.170 nan 0.000 0.301 76 I C -1.603 174.610 176.117 0.160 0.000 0.984 76 I CA -1.932 59.455 61.300 0.144 0.000 1.204 76 I CB 2.166 40.245 38.000 0.132 0.000 1.362 76 I HN -0.226 8.090 8.210 0.176 0.000 0.471 77 H N 6.870 126.005 119.070 0.108 0.000 2.923 77 H HA 0.045 nan 4.556 nan 0.000 0.251 77 H C -1.119 174.307 175.328 0.163 0.000 1.741 77 H CA -1.615 54.499 56.048 0.109 0.000 1.387 77 H CB -1.111 28.692 29.762 0.069 0.000 1.740 77 H HN 0.289 8.727 8.280 0.263 0.000 0.544 78 Y N 6.435 126.715 120.300 -0.034 0.000 2.610 78 Y HA -0.457 nan 4.550 nan 0.000 0.344 78 Y C 0.316 176.245 175.900 0.048 0.000 1.249 78 Y CA -0.002 58.107 58.100 0.016 0.000 1.909 78 Y CB -1.696 36.755 38.460 -0.015 0.000 1.758 78 Y HN -0.379 7.965 8.280 0.175 0.042 0.416 79 G N 4.524 113.408 108.800 0.140 0.000 2.952 79 G HA2 -0.665 nan 3.960 nan 0.000 0.346 79 G HA3 -0.665 nan 3.960 nan 0.000 0.346 79 G C 0.918 175.943 174.900 0.208 0.000 1.191 79 G CA 1.917 47.094 45.100 0.128 0.000 0.961 79 G HN 0.238 8.683 8.290 0.152 -0.064 0.588 80 S N 6.037 121.809 115.700 0.120 0.000 2.351 80 S HA -0.324 nan 4.470 nan 0.000 0.220 80 S C 0.527 175.157 174.600 0.050 0.000 1.035 80 S CA 1.809 60.074 58.200 0.109 0.000 1.031 80 S CB 0.246 63.494 63.200 0.080 0.000 0.928 80 S HN 0.042 8.406 8.310 0.090 0.000 0.433 81 G N 0.588 109.316 108.800 -0.120 0.000 3.234 81 G HA2 0.201 nan 3.960 nan 0.000 0.159 81 G HA3 0.201 nan 3.960 nan 0.000 0.159 81 G C -2.329 172.146 174.900 -0.710 0.000 1.175 81 G CA -1.426 43.462 45.100 -0.354 0.000 0.900 81 G HN -0.666 7.610 8.290 -0.024 0.000 0.621 82 S N -0.582 114.890 115.700 -0.379 0.000 2.532 82 S HA 0.281 nan 4.470 nan 0.000 0.299 82 S C -1.399 173.093 174.600 -0.180 0.000 1.105 82 S CA -0.604 57.443 58.200 -0.256 0.000 1.018 82 S CB 2.006 65.119 63.200 -0.145 0.000 1.021 82 S HN -0.177 7.990 8.310 -0.239 0.000 0.483 83 L N 6.506 127.611 121.223 -0.196 0.000 2.265 83 L HA 0.411 nan 4.340 nan 0.000 0.289 83 L C -2.522 174.246 176.870 -0.170 0.000 1.033 83 L CA -1.197 53.434 54.840 -0.349 0.000 0.814 83 L CB 1.823 43.423 42.059 -0.764 0.000 1.203 83 L HN 0.596 8.751 8.230 -0.125 0.000 0.423 84 S N 4.262 119.825 115.700 -0.229 0.000 2.568 84 S HA 0.778 nan 4.470 nan 0.000 0.293 84 S C -0.911 173.345 174.600 -0.574 0.000 1.089 84 S CA -1.886 56.123 58.200 -0.318 0.000 0.945 84 S CB 3.165 66.240 63.200 -0.207 0.000 1.077 84 S HN 0.032 8.184 8.310 -0.263 0.000 0.485 85 G N 0.837 108.993 108.800 -1.073 0.000 2.435 85 G HA2 0.283 nan 3.960 nan 0.000 0.228 85 G HA3 0.283 nan 3.960 nan 0.000 0.228 85 G C -3.307 171.009 174.900 -0.974 0.000 1.198 85 G CA 0.630 45.172 45.100 -0.930 0.000 0.948 85 G HN -0.036 7.439 8.290 -1.357 0.000 0.487 86 Y N -3.838 116.117 120.300 -0.575 0.000 2.597 86 Y HA 0.829 nan 4.550 nan 0.000 0.340 86 Y C -1.654 174.330 175.900 0.140 0.000 1.097 86 Y CA -2.641 55.335 58.100 -0.206 0.000 1.037 86 Y CB 3.059 41.473 38.460 -0.077 0.000 1.305 86 Y HN -0.114 7.659 8.280 -0.845 0.000 0.463 87 L N 1.116 122.605 121.223 0.443 0.000 2.436 87 L HA 0.132 nan 4.340 nan 0.000 0.265 87 L C -0.283 176.806 176.870 0.366 0.000 1.168 87 L CA 0.716 55.775 54.840 0.366 0.000 0.815 87 L CB 0.744 42.969 42.059 0.278 0.000 1.109 87 L HN 0.644 9.121 8.230 0.411 0.000 0.462 88 S N -1.090 114.794 115.700 0.306 0.000 2.547 88 S HA 0.396 nan 4.470 nan 0.000 0.270 88 S C -2.083 172.673 174.600 0.259 0.000 1.150 88 S CA -0.583 57.846 58.200 0.382 0.000 0.850 88 S CB 3.387 66.939 63.200 0.586 0.000 1.118 88 S HN -0.163 8.290 8.310 0.237 0.000 0.461 89 Q N 1.518 121.455 119.800 0.228 0.000 2.266 89 Q HA 0.292 nan 4.340 nan 0.000 0.261 89 Q C -1.820 174.293 176.000 0.189 0.000 0.985 89 Q CA -0.983 54.895 55.803 0.126 0.000 0.873 89 Q CB 2.908 31.665 28.738 0.032 0.000 1.306 89 Q HN 0.422 8.821 8.270 0.216 0.000 0.447 90 D N -0.859 119.616 120.400 0.125 0.000 2.804 90 D HA 0.103 nan 4.640 nan 0.000 0.309 90 D C -1.611 174.735 176.300 0.077 0.000 1.311 90 D CA -0.191 53.898 54.000 0.148 0.000 0.765 90 D CB 2.990 43.918 40.800 0.214 0.000 1.293 90 D HN 0.108 8.525 8.370 0.077 0.000 0.434 91 T N 2.980 117.585 114.554 0.084 0.000 2.744 91 T HA 0.256 nan 4.350 nan 0.000 0.291 91 T C -0.508 174.222 174.700 0.051 0.000 0.957 91 T CA -0.092 62.043 62.100 0.059 0.000 1.002 91 T CB 0.649 69.555 68.868 0.063 0.000 0.919 91 T HN 0.333 8.642 8.240 0.115 0.000 0.468 92 V N 5.420 125.355 119.914 0.034 0.000 2.481 92 V HA 0.382 nan 4.120 nan 0.000 0.286 92 V C -0.534 175.586 176.094 0.044 0.000 1.042 92 V CA -1.381 60.940 62.300 0.035 0.000 0.928 92 V CB 0.370 32.203 31.823 0.017 0.000 0.986 92 V HN 0.429 8.637 8.190 0.029 0.000 0.462 93 S N 6.965 122.699 115.700 0.058 0.000 2.519 93 S HA 0.374 nan 4.470 nan 0.000 0.309 93 S C -1.880 172.756 174.600 0.061 0.000 1.100 93 S CA -1.078 57.153 58.200 0.052 0.000 1.059 93 S CB 1.486 64.715 63.200 0.049 0.000 1.008 93 S HN 0.698 8.929 8.310 0.072 0.122 0.478 94 V N 3.719 123.662 119.914 0.048 0.000 2.443 94 V HA 0.388 nan 4.120 nan 0.000 0.293 94 V C -1.368 174.745 176.094 0.031 0.000 1.021 94 V CA -2.783 59.550 62.300 0.056 0.000 0.848 94 V CB 1.242 33.096 31.823 0.052 0.000 0.998 94 V HN 0.504 8.714 8.190 0.035 0.000 0.424 95 P HA 0.354 nan 4.420 nan 0.000 0.302 95 P C -1.114 176.219 177.300 0.056 0.000 1.307 95 P CA -0.850 62.290 63.100 0.066 0.000 0.754 95 P CB 1.665 33.401 31.700 0.060 0.000 1.298 96 c N -1.563 117.072 118.600 0.060 0.000 2.762 96 c HA -0.038 nan 4.570 nan 0.000 0.288 96 c C 1.073 175.172 174.090 0.015 0.000 1.272 96 c CA 0.931 57.282 56.329 0.036 0.000 1.729 96 c CB -0.110 42.411 42.510 0.019 0.000 2.135 96 c HN 0.425 8.699 8.230 0.074 0.000 0.482 97 Q N 0.000 119.805 119.800 0.008 0.000 2.315 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 97 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 97 Q HN 0.000 8.432 8.270 0.012 -0.155 0.481