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 3phf_1_4 DATA FIRST_RESID 24 DATA SEQUENCE WAYPccHVTQ LRAQHLLALE NISDIYLVSN QTcDGFSLAS LNSPKNGSNQ DATA SEQUENCE LVISRcANGL NVVSFFISIL KRSSSALTGH LRELLTTLET LYGSFSVEDL DATA SEQUENCE FGANLNRY 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 24 W HA 0.000 nan 4.660 nan 0.000 0.303 24 W C 0.000 176.367 176.519 -0.253 0.000 1.175 24 W CA 0.000 57.239 57.345 -0.177 0.000 1.226 24 W CB 0.000 29.391 29.460 -0.115 0.000 1.126 25 A N -0.605 122.088 122.820 -0.211 0.000 2.573 25 A HA 0.687 5.007 4.320 -0.000 0.000 0.310 25 A C -2.243 174.917 177.584 -0.706 0.000 1.142 25 A CA -0.422 51.408 52.037 -0.346 0.000 0.620 25 A CB 0.639 19.676 19.000 0.061 0.000 1.382 25 A HN 0.185 nan 8.150 nan 0.000 0.545 26 Y N -0.594 119.736 120.300 0.049 0.000 2.615 26 Y HA 0.630 5.180 4.550 -0.000 0.000 0.341 26 Y C -2.123 173.766 175.900 -0.017 0.000 1.089 26 Y CA -1.986 56.102 58.100 -0.020 0.000 1.049 26 Y CB 0.825 39.267 38.460 -0.029 0.000 1.296 26 Y HN 0.594 nan 8.280 nan 0.000 0.470 27 P HA 0.088 nan 4.420 nan 0.000 0.266 27 P C -0.555 176.748 177.300 0.004 0.000 1.193 27 P CA 0.144 63.270 63.100 0.045 0.000 0.770 27 P CB 0.680 32.398 31.700 0.031 0.000 0.836 28 c N 1.292 119.832 118.600 -0.100 0.000 2.484 28 c HA 0.814 5.384 4.570 -0.000 0.000 0.409 28 c C 1.106 175.092 174.090 -0.174 0.000 1.434 28 c CA -0.187 55.980 56.329 -0.270 0.000 1.913 28 c CB 0.973 42.999 42.510 -0.807 0.000 2.028 28 c HN 1.017 nan 8.230 nan 0.000 0.516 29 c N -1.158 117.342 118.600 -0.166 0.000 3.263 29 c HA 0.634 5.204 4.570 -0.000 0.000 0.369 29 c C -1.351 172.848 174.090 0.182 0.000 1.634 29 c CA -0.410 55.950 56.329 0.053 0.000 1.143 29 c CB 0.928 43.460 42.510 0.037 0.000 1.910 29 c HN 1.019 nan 8.230 nan 0.000 0.425 30 H N 1.123 120.240 119.070 0.078 0.000 2.917 30 H HA 0.565 5.121 4.556 -0.000 0.000 0.279 30 H C -0.253 175.082 175.328 0.011 0.000 1.211 30 H CA 0.195 56.277 56.048 0.056 0.000 1.534 30 H CB 1.138 30.948 29.762 0.079 0.000 1.581 30 H HN 0.798 nan 8.280 nan 0.000 0.510 31 V N 3.082 122.889 119.914 -0.178 0.000 3.766 31 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 31 V C 0.639 176.664 176.094 -0.115 0.000 1.055 31 V CA 0.153 62.385 62.300 -0.112 0.000 1.060 31 V CB 0.768 32.517 31.823 -0.122 0.000 1.210 31 V HN 0.928 nan 8.190 nan 0.000 0.457 32 T N -2.162 112.357 114.554 -0.059 0.000 3.128 32 T HA 0.290 4.640 4.350 -0.000 0.000 0.363 32 T C -0.938 173.742 174.700 -0.032 0.000 1.610 32 T CA -0.870 61.213 62.100 -0.029 0.000 1.126 32 T CB 0.944 69.830 68.868 0.031 0.000 1.416 32 T HN 0.644 nan 8.240 nan 0.000 0.480 33 Q N 0.672 120.453 119.800 -0.032 0.000 2.469 33 Q HA 0.243 4.583 4.340 -0.000 0.000 0.279 33 Q C 0.289 176.271 176.000 -0.029 0.000 1.097 33 Q CA -0.534 55.249 55.803 -0.034 0.000 0.951 33 Q CB 0.406 29.127 28.738 -0.029 0.000 1.297 33 Q HN 0.621 nan 8.270 nan 0.000 0.465 34 L N 1.697 122.897 121.223 -0.038 0.000 2.517 34 L HA -0.147 4.193 4.340 -0.000 0.000 0.294 34 L C 0.982 177.837 176.870 -0.025 0.000 1.264 34 L CA 1.086 55.902 54.840 -0.040 0.000 0.839 34 L CB 0.350 42.379 42.059 -0.051 0.000 1.098 34 L HN 0.501 nan 8.230 nan 0.000 0.525 35 R N 3.906 124.393 120.500 -0.022 0.000 3.081 35 R HA 0.256 4.596 4.340 -0.000 0.000 0.280 35 R C 0.655 176.955 176.300 -0.001 0.000 1.372 35 R CA 0.585 56.680 56.100 -0.008 0.000 1.242 35 R CB -0.916 29.382 30.300 -0.003 0.000 1.316 35 R HN 0.809 nan 8.270 nan 0.000 0.585 36 A N 0.487 123.304 122.820 -0.004 0.000 2.847 36 A HA -0.264 4.056 4.320 -0.000 0.000 0.263 36 A C 0.761 178.355 177.584 0.017 0.000 1.391 36 A CA 1.761 53.800 52.037 0.003 0.000 0.866 36 A CB -1.459 17.544 19.000 0.004 0.000 1.057 36 A HN 0.662 nan 8.150 nan 0.000 0.673 37 Q N -0.331 119.482 119.800 0.022 0.000 3.067 37 Q HA 0.627 4.967 4.340 -0.000 0.000 0.200 37 Q C 0.285 176.335 176.000 0.084 0.000 1.068 37 Q CA -0.275 55.569 55.803 0.069 0.000 0.800 37 Q CB 0.342 29.134 28.738 0.091 0.000 2.832 37 Q HN 1.112 nan 8.270 nan 0.000 0.405 38 H N 0.949 120.007 119.070 -0.019 0.000 2.473 38 H HA 0.386 4.942 4.556 -0.000 0.000 0.327 38 H C -0.149 175.162 175.328 -0.028 0.000 1.105 38 H CA -0.891 55.142 56.048 -0.024 0.000 1.280 38 H CB 0.899 30.648 29.762 -0.022 0.000 1.450 38 H HN 0.549 nan 8.280 nan 0.000 0.492 39 L N 1.274 122.363 121.223 -0.224 0.000 2.431 39 L HA 0.350 4.690 4.340 -0.000 0.000 0.260 39 L C 0.381 177.086 176.870 -0.274 0.000 1.098 39 L CA -1.086 53.592 54.840 -0.270 0.000 0.800 39 L CB 0.119 42.086 42.059 -0.153 0.000 1.210 39 L HN 0.609 nan 8.230 nan 0.000 0.465 40 L N 2.292 123.384 121.223 -0.219 0.000 2.388 40 L HA 0.192 4.532 4.340 -0.000 0.000 0.252 40 L C 1.200 178.008 176.870 -0.105 0.000 1.357 40 L CA -0.207 54.548 54.840 -0.141 0.000 1.214 40 L CB -0.589 41.406 42.059 -0.107 0.000 1.392 40 L HN 0.843 nan 8.230 nan 0.000 0.432 41 A N 1.541 124.313 122.820 -0.080 0.000 2.521 41 A HA 0.085 4.405 4.320 -0.000 0.000 0.237 41 A C 1.364 178.906 177.584 -0.071 0.000 1.087 41 A CA -0.179 51.807 52.037 -0.085 0.000 0.777 41 A CB 0.337 19.313 19.000 -0.041 0.000 1.035 41 A HN 0.678 nan 8.150 nan 0.000 0.510 42 L N -0.037 121.132 121.223 -0.090 0.000 2.129 42 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 42 L C 2.348 179.216 176.870 -0.003 0.000 1.087 42 L CA 2.003 56.820 54.840 -0.039 0.000 0.757 42 L CB -0.592 41.458 42.059 -0.014 0.000 0.896 42 L HN 0.844 nan 8.230 nan 0.000 0.434 43 E N -0.319 119.879 120.200 -0.004 0.000 2.265 43 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 43 E C 1.597 178.204 176.600 0.012 0.000 0.996 43 E CA 0.767 57.172 56.400 0.009 0.000 0.832 43 E CB -0.088 29.619 29.700 0.010 0.000 0.756 43 E HN 0.583 nan 8.360 nan 0.000 0.491 44 N N 0.719 119.423 118.700 0.008 0.000 2.420 44 N HA 0.030 4.770 4.740 -0.000 0.000 0.185 44 N C 0.807 176.318 175.510 0.001 0.000 1.033 44 N CA 0.237 53.295 53.050 0.014 0.000 0.879 44 N CB 0.363 38.863 38.487 0.022 0.000 1.071 44 N HN 0.087 nan 8.380 nan 0.000 0.437 45 I N 0.358 120.921 120.570 -0.012 0.000 2.441 45 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 45 I C 0.863 176.975 176.117 -0.008 0.000 1.049 45 I CA -0.157 61.133 61.300 -0.016 0.000 1.381 45 I CB 1.314 39.297 38.000 -0.028 0.000 1.409 45 I HN -0.085 nan 8.210 nan 0.000 0.523 46 S N 1.893 117.580 115.700 -0.023 0.000 2.629 46 S HA 0.394 4.864 4.470 -0.000 0.000 0.236 46 S C -0.089 174.464 174.600 -0.079 0.000 1.010 46 S CA -0.468 57.715 58.200 -0.028 0.000 0.981 46 S CB -0.328 62.860 63.200 -0.019 0.000 0.919 46 S HN 0.742 nan 8.310 nan 0.000 0.514 47 D N 1.108 121.434 120.400 -0.124 0.000 2.990 47 D HA 0.484 5.124 4.640 -0.000 0.000 0.227 47 D C -1.345 174.741 176.300 -0.356 0.000 1.249 47 D CA -0.223 53.608 54.000 -0.283 0.000 0.891 47 D CB 2.147 42.768 40.800 -0.299 0.000 1.647 47 D HN 0.190 nan 8.370 nan 0.000 0.530 48 I N 2.504 122.772 120.570 -0.503 0.000 2.529 48 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 48 I C -1.244 174.545 176.117 -0.546 0.000 1.088 48 I CA -0.717 60.346 61.300 -0.395 0.000 1.062 48 I CB 1.373 39.276 38.000 -0.161 0.000 1.218 48 I HN 0.169 nan 8.210 nan 0.000 0.442 49 Y N 6.270 126.403 120.300 -0.278 0.000 2.326 49 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 49 Y C 0.046 175.831 175.900 -0.192 0.000 1.023 49 Y CA -0.507 57.284 58.100 -0.515 0.000 1.143 49 Y CB 1.099 38.940 38.460 -1.033 0.000 1.183 49 Y HN 0.301 nan 8.280 nan 0.000 0.485 50 L N 3.938 125.244 121.223 0.139 0.000 2.322 50 L HA 0.781 5.121 4.340 -0.000 0.000 0.269 50 L C -0.182 176.911 176.870 0.371 0.000 1.012 50 L CA -1.429 53.542 54.840 0.220 0.000 0.815 50 L CB 1.738 43.886 42.059 0.149 0.000 1.295 50 L HN 0.440 nan 8.230 nan 0.000 0.438 51 V N -1.782 118.312 119.914 0.301 0.000 3.193 51 V HA 0.756 4.876 4.120 -0.000 0.000 0.320 51 V C 0.129 176.404 176.094 0.302 0.000 1.112 51 V CA -0.646 61.827 62.300 0.287 0.000 1.026 51 V CB 1.560 33.544 31.823 0.268 0.000 1.128 51 V HN 0.873 nan 8.190 nan 0.000 0.452 52 S N 0.432 116.233 115.700 0.169 0.000 2.722 52 S HA 0.320 4.790 4.470 -0.000 0.000 0.292 52 S C 0.588 175.128 174.600 -0.100 0.000 1.135 52 S CA -0.182 58.013 58.200 -0.010 0.000 1.003 52 S CB 1.075 64.178 63.200 -0.161 0.000 1.067 52 S HN 1.109 nan 8.310 nan 0.000 0.546 53 N N 0.347 118.754 118.700 -0.489 0.000 2.523 53 N HA -0.099 4.641 4.740 -0.000 0.000 0.208 53 N C 0.544 175.940 175.510 -0.191 0.000 1.313 53 N CA 0.433 53.100 53.050 -0.638 0.000 0.853 53 N CB -0.574 37.481 38.487 -0.719 0.000 1.090 53 N HN 0.937 nan 8.380 nan 0.000 0.463 54 Q N -3.538 116.242 119.800 -0.035 0.000 1.687 54 Q HA -0.033 4.307 4.340 -0.000 0.000 0.173 54 Q C 1.045 177.120 176.000 0.125 0.000 0.704 54 Q CA 0.184 56.013 55.803 0.042 0.000 0.762 54 Q CB -0.623 28.146 28.738 0.052 0.000 1.202 54 Q HN 0.039 nan 8.270 nan 0.000 0.384 55 T N 0.582 115.238 114.554 0.170 0.000 2.502 55 T HA -0.183 4.167 4.350 -0.000 0.000 0.258 55 T C 1.700 176.492 174.700 0.154 0.000 1.146 55 T CA 2.283 64.514 62.100 0.217 0.000 1.208 55 T CB -0.567 68.419 68.868 0.197 0.000 0.864 55 T HN 0.529 nan 8.240 nan 0.000 0.402 56 c N 0.755 119.439 118.600 0.139 0.000 7.308 56 c HA 0.279 4.849 4.570 -0.000 0.000 0.282 56 c C 1.333 175.521 174.090 0.163 0.000 1.251 56 c CA 0.786 57.202 56.329 0.145 0.000 1.960 56 c CB -0.783 41.751 42.510 0.041 0.000 1.904 56 c HN 0.863 nan 8.230 nan 0.000 0.355 57 D N -1.709 118.720 120.400 0.048 0.000 3.285 57 D HA 0.335 4.975 4.640 -0.000 0.000 0.273 57 D C 0.561 176.581 176.300 -0.466 0.000 1.295 57 D CA 0.828 54.708 54.000 -0.199 0.000 0.762 57 D CB -0.292 40.346 40.800 -0.271 0.000 1.379 57 D HN 0.727 nan 8.370 nan 0.000 0.612 58 G N 0.701 109.435 108.800 -0.111 0.000 2.302 58 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 58 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 58 G C 0.230 175.298 174.900 0.280 0.000 0.995 58 G CA 0.341 45.469 45.100 0.047 0.000 0.622 58 G HN 0.360 nan 8.290 nan 0.000 0.538 59 F N 2.187 122.277 119.950 0.234 0.000 2.502 59 F HA 0.556 5.083 4.527 -0.000 0.000 0.371 59 F C 1.177 176.934 175.800 -0.071 0.000 1.083 59 F CA -0.748 57.307 58.000 0.091 0.000 1.174 59 F CB 1.230 40.302 39.000 0.120 0.000 1.096 59 F HN 0.041 nan 8.300 nan 0.000 0.545 60 S N 6.010 121.521 115.700 -0.314 0.000 2.700 60 S HA 0.448 4.918 4.470 -0.000 0.000 0.321 60 S C -0.302 174.127 174.600 -0.285 0.000 1.161 60 S CA -0.472 57.174 58.200 -0.922 0.000 1.078 60 S CB -0.845 61.487 63.200 -1.446 0.000 1.302 60 S HN 0.498 nan 8.310 nan 0.000 0.540 61 L N 3.653 124.826 121.223 -0.083 0.000 2.334 61 L HA 0.899 5.239 4.340 -0.000 0.000 0.270 61 L C 0.138 177.024 176.870 0.027 0.000 1.018 61 L CA -0.825 54.006 54.840 -0.015 0.000 0.811 61 L CB 1.833 43.902 42.059 0.016 0.000 1.271 61 L HN 0.626 nan 8.230 nan 0.000 0.443 62 A N 0.766 123.601 122.820 0.023 0.000 2.539 62 A HA 0.817 5.137 4.320 -0.000 0.000 0.296 62 A C -1.137 176.471 177.584 0.039 0.000 1.073 62 A CA -0.480 51.585 52.037 0.046 0.000 0.700 62 A CB 1.908 20.933 19.000 0.042 0.000 1.296 62 A HN 0.529 nan 8.150 nan 0.000 0.405 63 S N 0.942 116.675 115.700 0.054 0.000 2.498 63 S HA 0.537 5.007 4.470 -0.000 0.000 0.317 63 S C -0.745 173.876 174.600 0.035 0.000 1.090 63 S CA -0.376 57.865 58.200 0.069 0.000 1.089 63 S CB 0.741 64.027 63.200 0.143 0.000 0.997 63 S HN 0.517 nan 8.310 nan 0.000 0.470 64 L N 3.887 125.118 121.223 0.013 0.000 2.270 64 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 64 L C -0.464 176.404 176.870 -0.004 0.000 1.059 64 L CA -0.581 54.249 54.840 -0.016 0.000 0.839 64 L CB 0.155 42.195 42.059 -0.031 0.000 1.221 64 L HN 0.482 nan 8.230 nan 0.000 0.431 65 N N 1.840 120.531 118.700 -0.015 0.000 2.419 65 N HA 0.447 5.187 4.740 -0.000 0.000 0.277 65 N C -0.778 174.726 175.510 -0.010 0.000 1.006 65 N CA -0.295 52.765 53.050 0.016 0.000 0.923 65 N CB 1.818 40.352 38.487 0.078 0.000 1.140 65 N HN 0.492 nan 8.380 nan 0.000 0.488 66 S N 1.113 116.815 115.700 0.004 0.000 2.677 66 S HA 0.544 5.014 4.470 -0.000 0.000 0.283 66 S C -3.080 171.528 174.600 0.013 0.000 1.159 66 S CA -1.393 56.808 58.200 0.002 0.000 1.001 66 S CB 2.354 65.553 63.200 -0.003 0.000 1.032 66 S HN 0.253 nan 8.310 nan 0.000 0.487 67 P HA 0.216 nan 4.420 nan 0.000 0.271 67 P C -0.705 176.607 177.300 0.019 0.000 1.216 67 P CA -0.288 62.823 63.100 0.018 0.000 0.771 67 P CB 0.800 32.510 31.700 0.016 0.000 0.864 68 K N 3.056 123.469 120.400 0.021 0.000 2.132 68 K HA 0.179 4.499 4.320 -0.000 0.000 0.241 68 K C 0.845 177.456 176.600 0.018 0.000 1.000 68 K CA -0.399 55.901 56.287 0.022 0.000 0.911 68 K CB 0.729 33.244 32.500 0.024 0.000 1.093 68 K HN 0.563 nan 8.250 nan 0.000 0.460 69 N N -1.078 117.632 118.700 0.017 0.000 1.742 69 N HA -0.323 4.417 4.740 -0.000 0.000 0.162 69 N C 0.842 176.358 175.510 0.011 0.000 0.678 69 N CA 1.273 54.330 53.050 0.012 0.000 1.210 69 N CB -1.416 37.078 38.487 0.011 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.460 108.346 108.800 0.010 0.000 2.571 70 G HA2 0.397 4.357 3.960 -0.000 0.000 0.225 70 G HA3 0.397 4.357 3.960 -0.000 0.000 0.225 70 G C 0.454 175.360 174.900 0.010 0.000 1.731 70 G CA 0.973 46.078 45.100 0.008 0.000 0.858 70 G HN 0.688 nan 8.290 nan 0.000 0.611 71 S N -0.053 115.653 115.700 0.010 0.000 2.561 71 S HA 0.310 4.780 4.470 -0.000 0.000 0.282 71 S C 0.174 174.783 174.600 0.014 0.000 1.123 71 S CA -0.666 57.540 58.200 0.011 0.000 1.011 71 S CB 0.332 63.538 63.200 0.010 0.000 1.244 71 S HN 0.138 nan 8.310 nan 0.000 0.503 72 N N 2.053 120.763 118.700 0.015 0.000 3.027 72 N HA 0.047 4.787 4.740 -0.000 0.000 0.309 72 N C 0.656 176.177 175.510 0.019 0.000 1.222 72 N CA 0.156 53.218 53.050 0.019 0.000 1.187 72 N CB 0.096 38.597 38.487 0.023 0.000 1.458 72 N HN 0.658 nan 8.380 nan 0.000 0.535 73 Q N 0.548 120.358 119.800 0.017 0.000 2.225 73 Q HA 0.093 4.433 4.340 -0.000 0.000 0.193 73 Q C -0.285 175.726 176.000 0.017 0.000 0.990 73 Q CA 0.389 56.202 55.803 0.016 0.000 0.841 73 Q CB 0.314 29.060 28.738 0.014 0.000 0.941 73 Q HN 0.298 nan 8.270 nan 0.000 0.516 74 L N 2.249 123.482 121.223 0.018 0.000 2.318 74 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 74 L C -1.471 175.412 176.870 0.022 0.000 1.008 74 L CA -0.533 54.318 54.840 0.019 0.000 0.846 74 L CB 1.744 43.813 42.059 0.017 0.000 1.220 74 L HN -0.018 nan 8.230 nan 0.000 0.423 75 V N 6.077 126.006 119.914 0.025 0.000 2.406 75 V HA 0.360 4.480 4.120 -0.000 0.000 0.272 75 V C 0.386 176.497 176.094 0.028 0.000 1.043 75 V CA -0.605 61.713 62.300 0.029 0.000 0.915 75 V CB 1.282 33.129 31.823 0.039 0.000 0.988 75 V HN 0.468 nan 8.190 nan 0.000 0.466 76 I N 4.079 124.663 120.570 0.024 0.000 2.371 76 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 76 I C 0.465 176.595 176.117 0.021 0.000 1.028 76 I CA 0.647 61.959 61.300 0.019 0.000 1.345 76 I CB 1.389 39.396 38.000 0.012 0.000 1.407 76 I HN 0.661 nan 8.210 nan 0.000 0.501 77 S N 8.055 123.769 115.700 0.023 0.000 2.774 77 S HA 0.598 5.068 4.470 -0.000 0.000 0.297 77 S C -0.423 174.188 174.600 0.020 0.000 1.143 77 S CA -0.837 57.381 58.200 0.031 0.000 1.090 77 S CB 0.551 63.779 63.200 0.048 0.000 1.019 77 S HN 0.729 nan 8.310 nan 0.000 0.482 78 R N 1.954 122.459 120.500 0.008 0.000 2.854 78 R HA 0.741 5.081 4.340 -0.000 0.000 0.271 78 R C -0.658 175.641 176.300 -0.001 0.000 0.996 78 R CA -0.765 55.334 56.100 -0.001 0.000 0.961 78 R CB 0.538 30.826 30.300 -0.020 0.000 1.182 78 R HN 0.448 nan 8.270 nan 0.000 0.479 79 c N 1.224 119.822 118.600 -0.002 0.000 2.605 79 c HA 0.786 5.356 4.570 -0.000 0.000 0.404 79 c C 0.273 174.347 174.090 -0.027 0.000 1.284 79 c CA 0.420 56.744 56.329 -0.008 0.000 2.199 79 c CB 0.348 42.854 42.510 -0.006 0.000 2.647 79 c HN 0.870 nan 8.230 nan 0.000 0.604 80 A N 3.629 126.432 122.820 -0.028 0.000 2.564 80 A HA 0.605 4.925 4.320 -0.000 0.000 0.288 80 A C -0.781 176.777 177.584 -0.042 0.000 1.164 80 A CA -0.504 51.509 52.037 -0.041 0.000 0.712 80 A CB 0.799 19.777 19.000 -0.037 0.000 1.303 80 A HN 0.814 nan 8.150 nan 0.000 0.418 81 N N 0.508 119.179 118.700 -0.047 0.000 2.406 81 N HA 0.220 4.960 4.740 -0.000 0.000 0.251 81 N C 1.243 176.736 175.510 -0.028 0.000 1.069 81 N CA 0.718 53.737 53.050 -0.051 0.000 0.947 81 N CB 1.397 39.854 38.487 -0.050 0.000 1.111 81 N HN 0.759 nan 8.380 nan 0.000 0.497 82 G N 4.377 113.145 108.800 -0.053 0.000 2.586 82 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 82 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 82 G C 1.589 176.493 174.900 0.006 0.000 1.216 82 G CA 0.792 45.866 45.100 -0.044 0.000 0.786 82 G HN 0.633 nan 8.290 nan 0.000 0.583 83 L N 0.384 121.584 121.223 -0.037 0.000 2.010 83 L HA -0.225 4.115 4.340 -0.000 0.000 0.219 83 L C 2.850 179.824 176.870 0.173 0.000 1.077 83 L CA 1.599 56.525 54.840 0.145 0.000 0.773 83 L CB -0.593 41.532 42.059 0.109 0.000 0.892 83 L HN 0.228 nan 8.230 nan 0.000 0.436 84 N N -0.294 118.459 118.700 0.089 0.000 2.084 84 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 84 N C 1.871 177.430 175.510 0.082 0.000 1.030 84 N CA 1.574 54.663 53.050 0.065 0.000 0.849 84 N CB -0.271 38.227 38.487 0.018 0.000 1.012 84 N HN 0.142 nan 8.380 nan 0.000 0.423 85 V N 1.302 121.271 119.914 0.092 0.000 2.261 85 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 85 V C 2.568 178.873 176.094 0.351 0.000 1.047 85 V CA 1.293 63.699 62.300 0.177 0.000 1.015 85 V CB -0.652 31.281 31.823 0.184 0.000 0.642 85 V HN 0.048 nan 8.190 nan 0.000 0.446 86 V N 1.127 121.203 119.914 0.269 0.000 2.324 86 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 86 V C 2.792 178.943 176.094 0.095 0.000 1.060 86 V CA 2.452 64.899 62.300 0.246 0.000 1.042 86 V CB -1.021 30.933 31.823 0.219 0.000 0.650 86 V HN 0.789 nan 8.190 nan 0.000 0.450 87 S N 0.452 116.119 115.700 -0.056 0.000 2.370 87 S HA -0.292 4.178 4.470 -0.000 0.000 0.226 87 S C 1.971 176.528 174.600 -0.073 0.000 1.033 87 S CA 1.839 59.897 58.200 -0.238 0.000 1.011 87 S CB -0.892 62.180 63.200 -0.213 0.000 0.852 87 S HN 0.573 nan 8.310 nan 0.000 0.457 88 F N 2.084 121.963 119.950 -0.120 0.000 2.025 88 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 88 F C 1.824 177.509 175.800 -0.191 0.000 1.132 88 F CA 1.600 59.487 58.000 -0.189 0.000 1.191 88 F CB -0.921 37.904 39.000 -0.292 0.000 0.963 88 F HN 0.192 nan 8.300 nan 0.000 0.481 89 F N 0.832 120.646 119.950 -0.227 0.000 2.095 89 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 89 F C 2.436 178.072 175.800 -0.274 0.000 1.104 89 F CA 1.891 59.697 58.000 -0.323 0.000 1.232 89 F CB -0.970 38.008 39.000 -0.037 0.000 0.987 89 F HN 0.012 nan 8.300 nan 0.000 0.475 90 I N -0.977 119.589 120.570 -0.007 0.000 2.264 90 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 90 I C 2.365 178.407 176.117 -0.126 0.000 1.111 90 I CA 1.362 62.621 61.300 -0.068 0.000 1.382 90 I CB -0.569 37.355 38.000 -0.128 0.000 1.060 90 I HN 0.069 nan 8.210 nan 0.000 0.418 91 S N 0.740 116.324 115.700 -0.194 0.000 2.345 91 S HA -0.077 4.393 4.470 -0.000 0.000 0.220 91 S C 2.032 176.499 174.600 -0.221 0.000 1.031 91 S CA 1.068 59.152 58.200 -0.194 0.000 0.996 91 S CB -0.218 62.862 63.200 -0.199 0.000 0.882 91 S HN 0.321 nan 8.310 nan 0.000 0.445 92 I N 1.651 122.003 120.570 -0.364 0.000 2.208 92 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 92 I C 2.113 178.131 176.117 -0.165 0.000 1.097 92 I CA 1.226 62.335 61.300 -0.319 0.000 1.363 92 I CB -0.501 37.204 38.000 -0.493 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.435 121.585 121.223 -0.123 0.000 2.012 93 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 93 L C 2.587 179.424 176.870 -0.055 0.000 1.073 93 L CA 1.701 56.506 54.840 -0.058 0.000 0.748 93 L CB -0.641 41.401 42.059 -0.028 0.000 0.891 93 L HN 0.202 nan 8.230 nan 0.000 0.431 94 K N 0.013 120.374 120.400 -0.064 0.000 2.057 94 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 94 K C 2.122 178.692 176.600 -0.050 0.000 1.049 94 K CA 1.217 57.474 56.287 -0.050 0.000 0.931 94 K CB -0.143 32.325 32.500 -0.052 0.000 0.714 94 K HN 0.183 nan 8.250 nan 0.000 0.440 95 R N 0.544 121.003 120.500 -0.068 0.000 2.328 95 R HA -0.030 4.310 4.340 -0.000 0.000 0.207 95 R C 0.724 176.995 176.300 -0.048 0.000 1.056 95 R CA 1.211 57.275 56.100 -0.060 0.000 1.016 95 R CB 0.128 30.381 30.300 -0.079 0.000 0.872 95 R HN 0.152 nan 8.270 nan 0.000 0.471 96 S N -2.315 113.358 115.700 -0.045 0.000 3.025 96 S HA 0.116 4.586 4.470 -0.000 0.000 0.251 96 S C 0.764 175.350 174.600 -0.024 0.000 0.954 96 S CA -0.563 57.617 58.200 -0.033 0.000 1.092 96 S CB 0.965 64.144 63.200 -0.035 0.000 1.079 96 S HN 0.022 nan 8.310 nan 0.000 0.543 97 S N 2.680 118.367 115.700 -0.022 0.000 2.419 97 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 97 S C 2.045 176.638 174.600 -0.011 0.000 1.019 97 S CA 1.866 60.057 58.200 -0.015 0.000 0.982 97 S CB -0.576 62.615 63.200 -0.015 0.000 0.789 97 S HN 0.878 nan 8.310 nan 0.000 0.490 98 S N 0.163 115.856 115.700 -0.012 0.000 2.547 98 S HA 0.269 4.739 4.470 -0.000 0.000 0.235 98 S C 0.888 175.484 174.600 -0.007 0.000 0.980 98 S CA 0.572 58.767 58.200 -0.009 0.000 0.941 98 S CB -0.168 63.027 63.200 -0.009 0.000 0.763 98 S HN 0.628 nan 8.310 nan 0.000 0.532 99 A N 0.599 123.415 122.820 -0.007 0.000 2.795 99 A HA 0.627 4.947 4.320 -0.000 0.000 0.282 99 A C -0.460 177.123 177.584 -0.002 0.000 0.964 99 A CA -0.768 51.266 52.037 -0.005 0.000 1.045 99 A CB -0.118 18.879 19.000 -0.006 0.000 1.174 99 A HN 0.650 nan 8.150 nan 0.000 0.493 100 L N -3.796 117.428 121.223 0.000 0.000 2.592 100 L HA 0.889 5.229 4.340 -0.000 0.000 0.258 100 L C -0.681 176.195 176.870 0.009 0.000 0.926 100 L CA -0.377 54.467 54.840 0.006 0.000 0.885 100 L CB 0.914 42.977 42.059 0.006 0.000 1.380 100 L HN -0.041 nan 8.230 nan 0.000 0.415 101 T N -0.498 114.066 114.554 0.017 0.000 2.696 101 T HA 0.936 5.286 4.350 -0.000 0.000 0.291 101 T C 0.323 175.047 174.700 0.041 0.000 1.095 101 T CA -0.065 62.047 62.100 0.020 0.000 1.026 101 T CB 1.498 70.375 68.868 0.016 0.000 1.390 101 T HN 1.690 nan 8.240 nan 0.000 0.513 102 G N 0.602 109.427 108.800 0.041 0.000 2.527 102 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.268 102 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.268 102 G C 0.450 175.398 174.900 0.080 0.000 1.175 102 G CA 1.006 46.156 45.100 0.082 0.000 0.962 102 G HN 0.877 nan 8.290 nan 0.000 0.560 103 H N 0.269 119.332 119.070 -0.011 0.000 2.352 103 H HA 0.090 4.646 4.556 -0.000 0.000 0.299 103 H C 2.466 177.785 175.328 -0.016 0.000 1.097 103 H CA 1.623 57.662 56.048 -0.015 0.000 1.311 103 H CB -0.319 29.433 29.762 -0.017 0.000 1.377 103 H HN 0.309 nan 8.280 nan 0.000 0.504 104 L N 0.522 121.817 121.223 0.120 0.000 2.786 104 L HA -0.044 4.296 4.340 -0.000 0.000 0.250 104 L C 2.036 178.922 176.870 0.028 0.000 1.151 104 L CA 0.640 55.514 54.840 0.056 0.000 0.910 104 L CB -0.094 41.988 42.059 0.040 0.000 1.082 104 L HN 0.266 nan 8.230 nan 0.000 0.433 105 R N -0.871 119.641 120.500 0.019 0.000 2.561 105 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 105 R C 1.578 177.872 176.300 -0.011 0.000 0.885 105 R CA 0.106 56.207 56.100 0.001 0.000 1.002 105 R CB 0.457 30.757 30.300 -0.001 0.000 1.432 105 R HN 0.256 nan 8.270 nan 0.000 0.651 106 E N 0.899 121.083 120.200 -0.025 0.000 2.170 106 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 106 E C 1.703 178.284 176.600 -0.031 0.000 0.981 106 E CA 0.645 57.019 56.400 -0.045 0.000 0.830 106 E CB 0.122 29.765 29.700 -0.094 0.000 0.775 106 E HN 0.109 nan 8.360 nan 0.000 0.470 107 L N 1.299 122.512 121.223 -0.016 0.000 2.042 107 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 107 L C 2.074 178.942 176.870 -0.004 0.000 1.076 107 L CA 1.408 56.244 54.840 -0.007 0.000 0.749 107 L CB -0.430 41.634 42.059 0.009 0.000 0.893 107 L HN 0.140 nan 8.230 nan 0.000 0.432 108 L N -0.394 120.829 121.223 -0.001 0.000 1.976 108 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 108 L C 2.648 179.522 176.870 0.007 0.000 1.071 108 L CA 2.657 57.498 54.840 0.002 0.000 0.746 108 L CB -1.247 40.810 42.059 -0.004 0.000 0.890 108 L HN 0.607 nan 8.230 nan 0.000 0.432 109 T N -3.718 110.837 114.554 0.001 0.000 2.759 109 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 109 T C 1.722 176.427 174.700 0.008 0.000 1.042 109 T CA 1.895 63.997 62.100 0.004 0.000 1.140 109 T CB -1.508 67.356 68.868 -0.006 0.000 0.864 109 T HN 0.615 nan 8.240 nan 0.000 0.455 110 T N -0.234 114.320 114.554 0.000 0.000 2.978 110 T HA 0.184 4.534 4.350 -0.000 0.000 0.262 110 T C 1.827 176.540 174.700 0.022 0.000 1.063 110 T CA 0.304 62.404 62.100 0.000 0.000 1.140 110 T CB -0.491 68.367 68.868 -0.017 0.000 0.886 110 T HN 0.189 nan 8.240 nan 0.000 0.470 111 L N 1.346 122.587 121.223 0.029 0.000 2.156 111 L HA 0.196 4.536 4.340 -0.000 0.000 0.208 111 L C 2.480 179.414 176.870 0.107 0.000 1.095 111 L CA 1.503 56.377 54.840 0.057 0.000 0.770 111 L CB -0.591 41.489 42.059 0.035 0.000 0.914 111 L HN 0.292 nan 8.230 nan 0.000 0.439 112 E N -1.202 119.050 120.200 0.088 0.000 2.072 112 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 112 E C 1.926 178.621 176.600 0.158 0.000 0.985 112 E CA 1.753 58.233 56.400 0.132 0.000 0.801 112 E CB -0.208 29.541 29.700 0.082 0.000 0.750 112 E HN 0.607 nan 8.360 nan 0.000 0.452 113 T N 1.002 115.608 114.554 0.087 0.000 2.759 113 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 113 T C 1.967 176.700 174.700 0.055 0.000 1.042 113 T CA 1.011 63.143 62.100 0.053 0.000 1.140 113 T CB -0.299 68.578 68.868 0.014 0.000 0.864 113 T HN 0.049 nan 8.240 nan 0.000 0.455 114 L N 0.127 121.403 121.223 0.089 0.000 2.027 114 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 114 L C 2.349 179.358 176.870 0.230 0.000 1.074 114 L CA 1.546 56.449 54.840 0.105 0.000 0.745 114 L CB -1.176 40.969 42.059 0.145 0.000 0.898 114 L HN 0.240 nan 8.230 nan 0.000 0.433 115 Y N 0.769 121.165 120.300 0.160 0.000 2.193 115 Y HA -0.115 4.435 4.550 -0.000 0.000 0.285 115 Y C 2.113 178.130 175.900 0.194 0.000 1.166 115 Y CA 1.683 59.908 58.100 0.210 0.000 1.181 115 Y CB -0.760 37.778 38.460 0.131 0.000 0.976 115 Y HN 0.248 nan 8.280 nan 0.000 0.520 116 G N -1.589 107.243 108.800 0.053 0.000 3.088 116 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.212 116 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.212 116 G C 1.450 176.304 174.900 -0.077 0.000 1.173 116 G CA 0.580 45.641 45.100 -0.066 0.000 0.779 116 G HN 0.493 nan 8.290 nan 0.000 0.540 117 S N -0.449 115.190 115.700 -0.101 0.000 2.478 117 S HA 0.312 4.782 4.470 -0.000 0.000 0.222 117 S C 0.452 174.854 174.600 -0.330 0.000 1.008 117 S CA -0.448 57.607 58.200 -0.241 0.000 0.928 117 S CB -0.130 62.856 63.200 -0.357 0.000 0.781 117 S HN 0.025 nan 8.310 nan 0.000 0.518 118 F N 3.266 123.163 119.950 -0.087 0.000 2.379 118 F HA 0.541 5.068 4.527 -0.000 0.000 0.332 118 F C 0.803 176.537 175.800 -0.110 0.000 1.096 118 F CA -0.667 57.287 58.000 -0.078 0.000 1.105 118 F CB 1.416 40.382 39.000 -0.057 0.000 1.189 118 F HN 0.132 nan 8.300 nan 0.000 0.515 119 S N 1.183 116.951 115.700 0.114 0.000 2.566 119 S HA 0.460 4.930 4.470 -0.000 0.000 0.324 119 S C 0.201 174.797 174.600 -0.007 0.000 1.081 119 S CA -0.798 57.405 58.200 0.004 0.000 1.105 119 S CB 1.005 64.185 63.200 -0.033 0.000 0.981 119 S HN 0.360 nan 8.310 nan 0.000 0.464 120 V N 2.938 122.818 119.914 -0.057 0.000 2.244 120 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 120 V C 2.241 178.168 176.094 -0.279 0.000 1.042 120 V CA 1.969 64.219 62.300 -0.084 0.000 1.006 120 V CB -1.233 30.555 31.823 -0.059 0.000 0.641 120 V HN 0.888 nan 8.190 nan 0.000 0.446 121 E N 0.916 120.844 120.200 -0.453 0.000 2.448 121 E HA -0.219 4.131 4.350 -0.000 0.000 0.203 121 E C 1.309 177.455 176.600 -0.756 0.000 1.046 121 E CA 1.342 57.162 56.400 -0.968 0.000 0.871 121 E CB -0.546 28.823 29.700 -0.551 0.000 0.790 121 E HN 0.638 nan 8.360 nan 0.000 0.545 122 D N -0.502 119.696 120.400 -0.337 0.000 2.271 122 D HA 0.015 4.655 4.640 -0.000 0.000 0.206 122 D C 1.012 177.297 176.300 -0.024 0.000 0.967 122 D CA 0.279 54.196 54.000 -0.138 0.000 0.867 122 D CB 0.047 40.812 40.800 -0.058 0.000 0.960 122 D HN 0.098 nan 8.370 nan 0.000 0.509 123 L N -0.030 121.198 121.223 0.008 0.000 2.456 123 L HA -0.009 4.331 4.340 -0.000 0.000 0.224 123 L C 1.702 178.761 176.870 0.315 0.000 1.148 123 L CA 0.860 55.826 54.840 0.211 0.000 0.825 123 L CB -0.701 41.500 42.059 0.236 0.000 0.937 123 L HN 0.120 nan 8.230 nan 0.000 0.450 124 F N -0.402 119.597 119.950 0.081 0.000 2.031 124 F HA -0.158 4.369 4.527 -0.000 0.000 0.295 124 F C 2.296 178.131 175.800 0.059 0.000 1.133 124 F CA 0.718 58.752 58.000 0.058 0.000 1.188 124 F CB -0.739 38.287 39.000 0.044 0.000 0.974 124 F HN 0.195 nan 8.300 nan 0.000 0.473 125 G N -0.351 108.611 108.800 0.270 0.000 2.848 125 G HA2 0.288 4.248 3.960 -0.000 0.000 0.208 125 G HA3 0.288 4.248 3.960 -0.000 0.000 0.208 125 G C 0.442 175.422 174.900 0.133 0.000 1.152 125 G CA 0.413 45.609 45.100 0.160 0.000 0.789 125 G HN 0.363 nan 8.290 nan 0.000 0.531 126 A N -0.012 122.909 122.820 0.167 0.000 2.275 126 A HA 0.583 4.903 4.320 -0.000 0.000 0.282 126 A C 0.091 177.787 177.584 0.187 0.000 1.275 126 A CA -0.616 51.527 52.037 0.176 0.000 0.842 126 A CB 0.347 19.497 19.000 0.251 0.000 1.280 126 A HN 0.309 nan 8.150 nan 0.000 0.508 127 N N -0.789 118.050 118.700 0.232 0.000 2.442 127 N HA 0.471 5.211 4.740 -0.000 0.000 0.274 127 N C -0.534 175.122 175.510 0.244 0.000 1.002 127 N CA -0.433 52.729 53.050 0.186 0.000 0.910 127 N CB 0.669 39.227 38.487 0.119 0.000 1.244 127 N HN 0.468 nan 8.380 nan 0.000 0.492 128 L N 2.775 124.068 121.223 0.117 0.000 2.685 128 L HA 0.254 4.594 4.340 -0.000 0.000 0.233 128 L C 0.948 177.885 176.870 0.112 0.000 1.173 128 L CA 0.033 54.862 54.840 -0.017 0.000 0.961 128 L CB -0.270 41.735 42.059 -0.090 0.000 1.217 128 L HN 0.571 nan 8.230 nan 0.000 0.478 129 N N -0.415 118.376 118.700 0.151 0.000 2.170 129 N HA 0.103 4.843 4.740 -0.000 0.000 0.222 129 N C 1.460 177.016 175.510 0.076 0.000 1.218 129 N CA -0.056 53.090 53.050 0.160 0.000 0.889 129 N CB 0.424 38.946 38.487 0.058 0.000 1.083 129 N HN 0.066 nan 8.380 nan 0.000 0.520 130 R N -0.339 120.197 120.500 0.060 0.000 2.177 130 R HA -0.108 4.232 4.340 -0.000 0.000 0.221 130 R C 0.293 176.535 176.300 -0.095 0.000 1.110 130 R CA 1.488 57.526 56.100 -0.104 0.000 0.875 130 R CB -0.632 29.491 30.300 -0.296 0.000 0.810 130 R HN 0.171 nan 8.270 nan 0.000 0.437 131 Y N 0.000 120.413 120.300 0.189 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.193 58.100 0.155 0.000 1.940 131 Y CB 0.000 38.573 38.460 0.189 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758