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_6 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 0.000 176.370 176.519 -0.249 0.000 1.175 24 W CA 0.000 57.253 57.345 -0.153 0.000 1.226 24 W CB 0.000 29.396 29.460 -0.107 0.000 1.126 25 A N -0.238 122.351 122.820 -0.385 0.000 3.689 25 A HA 0.747 5.067 4.320 0.000 0.000 0.174 25 A C -1.772 175.218 177.584 -0.991 0.000 0.741 25 A CA -0.052 51.541 52.037 -0.740 0.000 0.952 25 A CB 0.275 18.916 19.000 -0.599 0.000 1.740 25 A HN 0.312 nan 8.150 nan 0.000 0.770 26 Y N -0.838 119.398 120.300 -0.106 0.000 2.689 26 Y HA 0.558 5.108 4.550 0.000 0.000 0.333 26 Y C -2.262 173.576 175.900 -0.103 0.000 1.190 26 Y CA -2.042 55.990 58.100 -0.113 0.000 1.063 26 Y CB 0.539 38.928 38.460 -0.118 0.000 1.294 26 Y HN 0.472 nan 8.280 nan 0.000 0.466 27 P HA 0.080 nan 4.420 nan 0.000 0.267 27 P C -0.602 176.643 177.300 -0.091 0.000 1.201 27 P CA 0.149 63.233 63.100 -0.027 0.000 0.775 27 P CB 0.644 32.330 31.700 -0.024 0.000 0.854 28 c N 1.284 119.733 118.600 -0.251 0.000 2.380 28 c HA 0.788 5.358 4.570 0.000 0.000 0.393 28 c C 1.254 175.065 174.090 -0.465 0.000 1.284 28 c CA -0.261 55.770 56.329 -0.496 0.000 2.033 28 c CB 0.917 42.759 42.510 -1.113 0.000 2.165 28 c HN 0.991 nan 8.230 nan 0.000 0.540 29 c N -1.594 116.748 118.600 -0.430 0.000 3.166 29 c HA 0.557 5.127 4.570 0.000 0.000 0.377 29 c C -0.471 173.716 174.090 0.163 0.000 2.575 29 c CA -0.449 55.828 56.329 -0.086 0.000 1.180 29 c CB 0.492 42.985 42.510 -0.028 0.000 2.963 29 c HN 1.006 nan 8.230 nan 0.000 0.427 30 H N 1.068 120.165 119.070 0.045 0.000 2.355 30 H HA 0.522 5.078 4.556 0.000 0.000 0.232 30 H C -0.075 175.251 175.328 -0.003 0.000 1.422 30 H CA -0.317 55.762 56.048 0.051 0.000 1.261 30 H CB 0.648 30.445 29.762 0.058 0.000 1.595 30 H HN 0.732 nan 8.280 nan 0.000 0.529 31 V N 2.071 121.981 119.914 -0.006 0.000 2.790 31 V HA 0.027 4.147 4.120 0.000 0.000 0.304 31 V C 0.353 176.332 176.094 -0.192 0.000 1.142 31 V CA 0.609 62.850 62.300 -0.098 0.000 1.282 31 V CB 0.055 31.831 31.823 -0.078 0.000 0.877 31 V HN 0.723 nan 8.190 nan 0.000 0.504 32 T N 1.812 116.260 114.554 -0.178 0.000 2.885 32 T HA 0.446 4.796 4.350 0.000 0.000 0.322 32 T C -0.777 173.852 174.700 -0.119 0.000 1.387 32 T CA -1.034 60.959 62.100 -0.179 0.000 1.041 32 T CB 1.431 70.148 68.868 -0.251 0.000 1.287 32 T HN 0.707 nan 8.240 nan 0.000 0.491 33 Q N 0.680 120.422 119.800 -0.097 0.000 2.492 33 Q HA 0.343 4.683 4.340 0.000 0.000 0.238 33 Q C -0.040 175.916 176.000 -0.074 0.000 1.045 33 Q CA -0.860 54.895 55.803 -0.079 0.000 0.934 33 Q CB 0.528 29.226 28.738 -0.066 0.000 1.276 33 Q HN 0.410 nan 8.270 nan 0.000 0.521 34 L N 1.461 122.642 121.223 -0.070 0.000 2.473 34 L HA 0.035 4.375 4.340 0.000 0.000 0.268 34 L C 0.518 177.359 176.870 -0.048 0.000 1.215 34 L CA 0.725 55.528 54.840 -0.061 0.000 0.823 34 L CB 0.376 42.392 42.059 -0.070 0.000 1.099 34 L HN 0.597 nan 8.230 nan 0.000 0.483 35 R N 3.140 123.618 120.500 -0.036 0.000 3.436 35 R HA 0.310 4.650 4.340 0.000 0.000 0.247 35 R C 0.900 177.190 176.300 -0.017 0.000 1.434 35 R CA 0.518 56.602 56.100 -0.026 0.000 1.543 35 R CB 0.025 30.312 30.300 -0.022 0.000 1.289 35 R HN 0.811 nan 8.270 nan 0.000 0.664 36 A N 0.822 123.631 122.820 -0.018 0.000 2.617 36 A HA -0.356 3.964 4.320 0.000 0.000 0.236 36 A C 0.744 178.332 177.584 0.006 0.000 0.514 36 A CA 1.597 53.629 52.037 -0.007 0.000 1.126 36 A CB -1.060 17.937 19.000 -0.004 0.000 1.393 36 A HN 0.628 nan 8.150 nan 0.000 0.693 37 Q N -0.690 119.114 119.800 0.008 0.000 2.539 37 Q HA 0.242 4.582 4.340 0.000 0.000 0.268 37 Q C 0.281 176.313 176.000 0.053 0.000 1.109 37 Q CA 0.367 56.188 55.803 0.031 0.000 0.968 37 Q CB 0.131 28.881 28.738 0.020 0.000 1.309 37 Q HN 0.618 nan 8.270 nan 0.000 0.497 38 H N 2.175 121.228 119.070 -0.029 0.000 3.191 38 H HA -0.004 4.552 4.556 0.000 0.000 0.261 38 H C -0.340 174.965 175.328 -0.039 0.000 1.013 38 H CA -0.320 55.708 56.048 -0.034 0.000 1.457 38 H CB -0.190 29.554 29.762 -0.030 0.000 1.535 38 H HN 0.250 nan 8.280 nan 0.000 0.518 39 L N 3.138 124.199 121.223 -0.269 0.000 2.479 39 L HA 0.041 4.381 4.340 0.000 0.000 0.270 39 L C 0.570 177.283 176.870 -0.262 0.000 1.236 39 L CA -0.225 54.481 54.840 -0.223 0.000 0.823 39 L CB -0.141 41.794 42.059 -0.207 0.000 1.098 39 L HN 0.599 nan 8.230 nan 0.000 0.500 40 L N 2.152 123.277 121.223 -0.163 0.000 2.737 40 L HA 0.046 4.386 4.340 0.000 0.000 0.288 40 L C 0.929 177.694 176.870 -0.174 0.000 1.185 40 L CA -0.029 54.732 54.840 -0.132 0.000 1.127 40 L CB -0.405 41.598 42.059 -0.093 0.000 1.432 40 L HN 0.852 nan 8.230 nan 0.000 0.449 41 A N 3.430 126.131 122.820 -0.198 0.000 2.304 41 A HA 0.403 4.723 4.320 0.000 0.000 0.271 41 A C 1.057 178.577 177.584 -0.107 0.000 1.091 41 A CA -0.565 51.359 52.037 -0.189 0.000 0.812 41 A CB 0.636 19.523 19.000 -0.187 0.000 1.056 41 A HN 0.730 nan 8.150 nan 0.000 0.489 42 L N 0.228 121.385 121.223 -0.110 0.000 2.642 42 L HA -0.143 4.197 4.340 0.000 0.000 0.236 42 L C 2.176 179.039 176.870 -0.012 0.000 1.169 42 L CA 1.478 56.285 54.840 -0.055 0.000 0.851 42 L CB -0.666 41.367 42.059 -0.044 0.000 0.968 42 L HN 0.997 nan 8.230 nan 0.000 0.453 43 E N -0.604 119.595 120.200 -0.002 0.000 2.274 43 E HA -0.137 4.213 4.350 0.000 0.000 0.194 43 E C 1.283 177.897 176.600 0.023 0.000 0.996 43 E CA 0.885 57.300 56.400 0.024 0.000 0.840 43 E CB 0.014 29.749 29.700 0.059 0.000 0.772 43 E HN 0.474 nan 8.360 nan 0.000 0.491 44 N N -0.053 118.656 118.700 0.016 0.000 2.168 44 N HA 0.200 4.940 4.740 0.000 0.000 0.216 44 N C 0.055 175.564 175.510 -0.000 0.000 1.259 44 N CA -0.180 52.879 53.050 0.014 0.000 0.902 44 N CB 1.210 39.714 38.487 0.028 0.000 1.079 44 N HN 0.166 nan 8.380 nan 0.000 0.507 45 I N 1.129 121.692 120.570 -0.011 0.000 2.886 45 I HA 0.076 4.246 4.170 0.000 0.000 0.299 45 I C 0.505 176.616 176.117 -0.011 0.000 1.044 45 I CA 0.272 61.561 61.300 -0.018 0.000 1.310 45 I CB 0.861 38.843 38.000 -0.031 0.000 1.441 45 I HN 0.050 nan 8.210 nan 0.000 0.578 46 S N 1.538 117.223 115.700 -0.025 0.000 2.775 46 S HA 0.330 4.800 4.470 0.000 0.000 0.227 46 S C -0.797 173.755 174.600 -0.080 0.000 0.845 46 S CA -0.677 57.504 58.200 -0.031 0.000 1.407 46 S CB -0.076 63.111 63.200 -0.021 0.000 1.259 46 S HN 0.638 nan 8.310 nan 0.000 0.612 47 D N 1.010 121.333 120.400 -0.128 0.000 2.937 47 D HA 0.473 5.113 4.640 0.000 0.000 0.215 47 D C -1.458 174.623 176.300 -0.364 0.000 1.274 47 D CA -0.162 53.666 54.000 -0.286 0.000 0.869 47 D CB 2.040 42.660 40.800 -0.301 0.000 1.675 47 D HN 0.270 nan 8.370 nan 0.000 0.538 48 I N 2.520 122.785 120.570 -0.509 0.000 2.529 48 I HA 0.213 4.383 4.170 0.000 0.000 0.284 48 I C -1.231 174.551 176.117 -0.557 0.000 1.088 48 I CA -0.701 60.356 61.300 -0.405 0.000 1.062 48 I CB 1.387 39.288 38.000 -0.166 0.000 1.218 48 I HN 0.168 nan 8.210 nan 0.000 0.442 49 Y N 6.283 126.398 120.300 -0.309 0.000 2.326 49 Y HA 0.591 5.141 4.550 0.000 0.000 0.337 49 Y C 0.048 175.826 175.900 -0.204 0.000 1.023 49 Y CA -0.499 57.262 58.100 -0.565 0.000 1.143 49 Y CB 1.083 38.819 38.460 -1.206 0.000 1.183 49 Y HN 0.304 nan 8.280 nan 0.000 0.485 50 L N 3.930 125.246 121.223 0.155 0.000 2.322 50 L HA 0.786 5.126 4.340 0.000 0.000 0.269 50 L C -0.180 176.872 176.870 0.303 0.000 1.012 50 L CA -1.433 53.528 54.840 0.202 0.000 0.815 50 L CB 1.712 43.849 42.059 0.130 0.000 1.295 50 L HN 0.437 nan 8.230 nan 0.000 0.438 51 V N -1.851 118.182 119.914 0.199 0.000 3.193 51 V HA 0.759 4.879 4.120 0.000 0.000 0.320 51 V C 0.119 176.268 176.094 0.093 0.000 1.112 51 V CA -0.649 61.708 62.300 0.095 0.000 1.026 51 V CB 1.566 33.448 31.823 0.098 0.000 1.128 51 V HN 0.872 nan 8.190 nan 0.000 0.452 52 S N 0.462 116.060 115.700 -0.170 0.000 2.722 52 S HA 0.319 4.789 4.470 0.000 0.000 0.292 52 S C 0.594 175.028 174.600 -0.276 0.000 1.135 52 S CA -0.180 57.844 58.200 -0.293 0.000 1.003 52 S CB 1.068 63.859 63.200 -0.682 0.000 1.067 52 S HN 1.111 nan 8.310 nan 0.000 0.546 53 N N 0.345 118.709 118.700 -0.561 0.000 2.523 53 N HA -0.098 4.642 4.740 0.000 0.000 0.208 53 N C 0.541 175.924 175.510 -0.213 0.000 1.313 53 N CA 0.428 53.078 53.050 -0.667 0.000 0.853 53 N CB -0.571 37.487 38.487 -0.715 0.000 1.090 53 N HN 0.938 nan 8.380 nan 0.000 0.463 54 Q N -3.539 116.208 119.800 -0.088 0.000 1.580 54 Q HA -0.033 4.307 4.340 0.000 0.000 0.161 54 Q C 1.017 177.077 176.000 0.099 0.000 0.694 54 Q CA 0.177 56.003 55.803 0.037 0.000 0.719 54 Q CB -0.630 28.183 28.738 0.125 0.000 1.184 54 Q HN 0.039 nan 8.270 nan 0.000 0.367 55 T N 0.515 115.044 114.554 -0.043 0.000 2.502 55 T HA -0.172 4.178 4.350 0.000 0.000 0.258 55 T C 1.695 176.427 174.700 0.053 0.000 1.146 55 T CA 2.244 64.287 62.100 -0.094 0.000 1.208 55 T CB -0.551 68.050 68.868 -0.444 0.000 0.864 55 T HN 0.527 nan 8.240 nan 0.000 0.402 56 c N 0.751 119.382 118.600 0.052 0.000 7.308 56 c HA 0.280 4.850 4.570 0.000 0.000 0.282 56 c C 1.332 175.485 174.090 0.104 0.000 1.251 56 c CA 0.785 57.207 56.329 0.155 0.000 1.960 56 c CB -0.755 41.879 42.510 0.206 0.000 1.904 56 c HN 0.859 nan 8.230 nan 0.000 0.355 57 D N -1.730 118.654 120.400 -0.025 0.000 3.285 57 D HA 0.330 4.970 4.640 0.000 0.000 0.273 57 D C 0.560 176.539 176.300 -0.534 0.000 1.295 57 D CA 0.835 54.663 54.000 -0.287 0.000 0.762 57 D CB -0.293 40.262 40.800 -0.408 0.000 1.379 57 D HN 0.723 nan 8.370 nan 0.000 0.612 58 G N 0.657 109.360 108.800 -0.161 0.000 2.284 58 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 58 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 58 G C 0.234 175.276 174.900 0.237 0.000 0.997 58 G CA 0.329 45.433 45.100 0.007 0.000 0.621 58 G HN 0.355 nan 8.290 nan 0.000 0.534 59 F N 2.221 122.286 119.950 0.191 0.000 2.502 59 F HA 0.552 5.079 4.527 0.000 0.000 0.371 59 F C 1.189 176.928 175.800 -0.102 0.000 1.083 59 F CA -0.714 57.323 58.000 0.062 0.000 1.174 59 F CB 1.200 40.270 39.000 0.117 0.000 1.096 59 F HN 0.044 nan 8.300 nan 0.000 0.545 60 S N 6.010 121.497 115.700 -0.355 0.000 2.700 60 S HA 0.436 4.906 4.470 0.000 0.000 0.321 60 S C -0.299 174.121 174.600 -0.301 0.000 1.161 60 S CA -0.479 57.148 58.200 -0.954 0.000 1.078 60 S CB -0.849 61.477 63.200 -1.456 0.000 1.302 60 S HN 0.497 nan 8.310 nan 0.000 0.540 61 L N 3.679 124.840 121.223 -0.102 0.000 2.334 61 L HA 0.892 5.232 4.340 0.000 0.000 0.272 61 L C 0.139 177.012 176.870 0.004 0.000 1.020 61 L CA -0.828 53.996 54.840 -0.028 0.000 0.812 61 L CB 1.820 43.886 42.059 0.011 0.000 1.264 61 L HN 0.627 nan 8.230 nan 0.000 0.439 62 A N 0.852 123.675 122.820 0.005 0.000 2.498 62 A HA 0.807 5.127 4.320 0.000 0.000 0.298 62 A C -1.104 176.491 177.584 0.018 0.000 1.075 62 A CA -0.475 51.578 52.037 0.026 0.000 0.714 62 A CB 1.897 20.912 19.000 0.026 0.000 1.299 62 A HN 0.534 nan 8.150 nan 0.000 0.407 63 S N 1.038 116.757 115.700 0.031 0.000 2.498 63 S HA 0.534 5.004 4.470 0.000 0.000 0.317 63 S C -0.710 173.898 174.600 0.014 0.000 1.090 63 S CA -0.379 57.847 58.200 0.044 0.000 1.089 63 S CB 0.712 63.979 63.200 0.111 0.000 0.997 63 S HN 0.517 nan 8.310 nan 0.000 0.470 64 L N 3.924 125.145 121.223 -0.003 0.000 2.270 64 L HA 0.403 4.743 4.340 0.000 0.000 0.286 64 L C -0.463 176.399 176.870 -0.014 0.000 1.059 64 L CA -0.581 54.242 54.840 -0.028 0.000 0.839 64 L CB 0.154 42.190 42.059 -0.040 0.000 1.221 64 L HN 0.482 nan 8.230 nan 0.000 0.431 65 N N 1.836 120.520 118.700 -0.027 0.000 2.419 65 N HA 0.454 5.194 4.740 0.000 0.000 0.277 65 N C -0.777 174.721 175.510 -0.019 0.000 1.006 65 N CA -0.299 52.754 53.050 0.005 0.000 0.923 65 N CB 1.837 40.362 38.487 0.064 0.000 1.140 65 N HN 0.491 nan 8.380 nan 0.000 0.488 66 S N 1.054 116.752 115.700 -0.004 0.000 2.677 66 S HA 0.542 5.012 4.470 0.000 0.000 0.283 66 S C -3.088 171.514 174.600 0.003 0.000 1.159 66 S CA -1.384 56.812 58.200 -0.006 0.000 1.001 66 S CB 2.358 65.552 63.200 -0.010 0.000 1.032 66 S HN 0.255 nan 8.310 nan 0.000 0.487 67 P HA 0.216 nan 4.420 nan 0.000 0.271 67 P C -0.710 176.594 177.300 0.007 0.000 1.216 67 P CA -0.285 62.820 63.100 0.008 0.000 0.771 67 P CB 0.798 32.502 31.700 0.007 0.000 0.864 68 K N 3.091 123.496 120.400 0.008 0.000 2.132 68 K HA 0.179 4.499 4.320 0.000 0.000 0.241 68 K C 0.832 177.436 176.600 0.006 0.000 1.000 68 K CA -0.394 55.897 56.287 0.007 0.000 0.911 68 K CB 0.730 33.234 32.500 0.007 0.000 1.093 68 K HN 0.564 nan 8.250 nan 0.000 0.460 69 N N -1.048 117.655 118.700 0.004 0.000 1.742 69 N HA -0.322 4.418 4.740 0.000 0.000 0.162 69 N C 0.845 176.357 175.510 0.003 0.000 0.678 69 N CA 1.266 54.318 53.050 0.003 0.000 1.210 69 N CB -1.421 37.069 38.487 0.004 0.000 1.358 69 N HN 0.711 nan 8.380 nan 0.000 0.440 70 G N -0.456 108.346 108.800 0.003 0.000 2.571 70 G HA2 0.395 4.355 3.960 0.000 0.000 0.225 70 G HA3 0.395 4.355 3.960 0.000 0.000 0.225 70 G C 0.453 175.356 174.900 0.004 0.000 1.731 70 G CA 0.980 46.082 45.100 0.003 0.000 0.858 70 G HN 0.691 nan 8.290 nan 0.000 0.611 71 S N -0.071 115.632 115.700 0.005 0.000 2.561 71 S HA 0.310 4.780 4.470 0.000 0.000 0.282 71 S C 0.176 174.781 174.600 0.008 0.000 1.123 71 S CA -0.669 57.535 58.200 0.006 0.000 1.011 71 S CB 0.343 63.547 63.200 0.006 0.000 1.244 71 S HN 0.139 nan 8.310 nan 0.000 0.503 72 N N 2.056 120.762 118.700 0.010 0.000 3.027 72 N HA 0.042 4.782 4.740 0.000 0.000 0.309 72 N C 0.662 176.180 175.510 0.013 0.000 1.222 72 N CA 0.160 53.218 53.050 0.014 0.000 1.187 72 N CB 0.073 38.570 38.487 0.017 0.000 1.458 72 N HN 0.657 nan 8.380 nan 0.000 0.535 73 Q N 0.536 120.343 119.800 0.011 0.000 2.225 73 Q HA 0.090 4.430 4.340 0.000 0.000 0.193 73 Q C -0.275 175.731 176.000 0.011 0.000 0.990 73 Q CA 0.387 56.196 55.803 0.010 0.000 0.841 73 Q CB 0.306 29.049 28.738 0.008 0.000 0.941 73 Q HN 0.300 nan 8.270 nan 0.000 0.516 74 L N 2.263 123.493 121.223 0.011 0.000 2.318 74 L HA 0.407 4.747 4.340 0.000 0.000 0.277 74 L C -1.466 175.411 176.870 0.013 0.000 1.008 74 L CA -0.527 54.320 54.840 0.011 0.000 0.846 74 L CB 1.730 43.794 42.059 0.009 0.000 1.220 74 L HN -0.016 nan 8.230 nan 0.000 0.423 75 V N 6.094 126.018 119.914 0.016 0.000 2.406 75 V HA 0.358 4.478 4.120 0.000 0.000 0.272 75 V C 0.392 176.497 176.094 0.018 0.000 1.043 75 V CA -0.598 61.713 62.300 0.020 0.000 0.915 75 V CB 1.277 33.118 31.823 0.030 0.000 0.988 75 V HN 0.470 nan 8.190 nan 0.000 0.466 76 I N 4.096 124.674 120.570 0.014 0.000 2.371 76 I HA 0.291 4.461 4.170 0.000 0.000 0.290 76 I C 0.460 176.585 176.117 0.014 0.000 1.028 76 I CA 0.647 61.953 61.300 0.011 0.000 1.345 76 I CB 1.395 39.398 38.000 0.005 0.000 1.407 76 I HN 0.661 nan 8.210 nan 0.000 0.501 77 S N 8.089 123.797 115.700 0.014 0.000 2.774 77 S HA 0.597 5.067 4.470 0.000 0.000 0.297 77 S C -0.420 174.184 174.600 0.007 0.000 1.143 77 S CA -0.838 57.374 58.200 0.019 0.000 1.090 77 S CB 0.549 63.768 63.200 0.033 0.000 1.019 77 S HN 0.731 nan 8.310 nan 0.000 0.482 78 R N 1.966 122.464 120.500 -0.003 0.000 2.854 78 R HA 0.743 5.083 4.340 0.000 0.000 0.271 78 R C -0.656 175.633 176.300 -0.019 0.000 0.996 78 R CA -0.766 55.325 56.100 -0.014 0.000 0.961 78 R CB 0.536 30.820 30.300 -0.026 0.000 1.182 78 R HN 0.448 nan 8.270 nan 0.000 0.479 79 c N 1.214 119.799 118.600 -0.026 0.000 2.539 79 c HA 0.788 5.358 4.570 0.000 0.000 0.392 79 c C 0.285 174.349 174.090 -0.044 0.000 1.269 79 c CA 0.420 56.731 56.329 -0.030 0.000 2.250 79 c CB 0.358 42.849 42.510 -0.031 0.000 2.584 79 c HN 0.872 nan 8.230 nan 0.000 0.589 80 A N 3.581 126.377 122.820 -0.041 0.000 2.564 80 A HA 0.610 4.930 4.320 0.000 0.000 0.288 80 A C -0.790 176.766 177.584 -0.046 0.000 1.164 80 A CA -0.499 51.508 52.037 -0.050 0.000 0.712 80 A CB 0.798 19.769 19.000 -0.048 0.000 1.303 80 A HN 0.810 nan 8.150 nan 0.000 0.418 81 N N 0.469 119.139 118.700 -0.049 0.000 2.406 81 N HA 0.228 4.968 4.740 0.000 0.000 0.251 81 N C 1.233 176.723 175.510 -0.034 0.000 1.069 81 N CA 0.694 53.714 53.050 -0.050 0.000 0.947 81 N CB 1.390 39.848 38.487 -0.048 0.000 1.111 81 N HN 0.759 nan 8.380 nan 0.000 0.497 82 G N 4.354 113.118 108.800 -0.060 0.000 2.586 82 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 82 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 82 G C 1.582 176.480 174.900 -0.004 0.000 1.216 82 G CA 0.816 45.883 45.100 -0.055 0.000 0.786 82 G HN 0.632 nan 8.290 nan 0.000 0.583 83 L N 0.370 121.564 121.223 -0.049 0.000 2.010 83 L HA -0.225 4.115 4.340 0.000 0.000 0.219 83 L C 2.852 179.821 176.870 0.165 0.000 1.077 83 L CA 1.606 56.527 54.840 0.135 0.000 0.773 83 L CB -0.604 41.512 42.059 0.096 0.000 0.892 83 L HN 0.227 nan 8.230 nan 0.000 0.436 84 N N -0.270 118.478 118.700 0.080 0.000 2.084 84 N HA -0.150 4.590 4.740 0.000 0.000 0.190 84 N C 1.874 177.428 175.510 0.073 0.000 1.030 84 N CA 1.593 54.677 53.050 0.057 0.000 0.849 84 N CB -0.288 38.204 38.487 0.010 0.000 1.012 84 N HN 0.139 nan 8.380 nan 0.000 0.423 85 V N 1.325 121.289 119.914 0.083 0.000 2.255 85 V HA -0.190 3.930 4.120 0.000 0.000 0.247 85 V C 2.572 178.871 176.094 0.341 0.000 1.051 85 V CA 1.312 63.713 62.300 0.167 0.000 1.018 85 V CB -0.666 31.262 31.823 0.175 0.000 0.641 85 V HN 0.050 nan 8.190 nan 0.000 0.445 86 V N 1.135 121.207 119.914 0.263 0.000 2.324 86 V HA -0.284 3.836 4.120 0.000 0.000 0.250 86 V C 2.788 178.936 176.094 0.091 0.000 1.060 86 V CA 2.457 64.902 62.300 0.242 0.000 1.042 86 V CB -1.028 30.925 31.823 0.216 0.000 0.650 86 V HN 0.791 nan 8.190 nan 0.000 0.450 87 S N 0.427 116.092 115.700 -0.059 0.000 2.370 87 S HA -0.287 4.183 4.470 0.000 0.000 0.226 87 S C 1.968 176.522 174.600 -0.077 0.000 1.033 87 S CA 1.814 59.869 58.200 -0.242 0.000 1.011 87 S CB -0.883 62.186 63.200 -0.218 0.000 0.852 87 S HN 0.573 nan 8.310 nan 0.000 0.457 88 F N 2.101 121.976 119.950 -0.126 0.000 2.025 88 F HA -0.079 4.448 4.527 0.000 0.000 0.297 88 F C 1.820 177.502 175.800 -0.196 0.000 1.132 88 F CA 1.569 59.452 58.000 -0.196 0.000 1.191 88 F CB -0.922 37.897 39.000 -0.302 0.000 0.963 88 F HN 0.190 nan 8.300 nan 0.000 0.481 89 F N 0.839 120.644 119.950 -0.241 0.000 2.095 89 F HA -0.220 4.307 4.527 0.000 0.000 0.298 89 F C 2.440 178.074 175.800 -0.277 0.000 1.104 89 F CA 1.906 59.705 58.000 -0.335 0.000 1.232 89 F CB -0.984 37.989 39.000 -0.045 0.000 0.987 89 F HN 0.012 nan 8.300 nan 0.000 0.475 90 I N -0.937 119.629 120.570 -0.006 0.000 2.248 90 I HA -0.361 3.809 4.170 0.000 0.000 0.248 90 I C 2.387 178.430 176.117 -0.123 0.000 1.107 90 I CA 1.423 62.684 61.300 -0.066 0.000 1.373 90 I CB -0.602 37.322 38.000 -0.126 0.000 1.055 90 I HN 0.070 nan 8.210 nan 0.000 0.418 91 S N 0.767 116.353 115.700 -0.191 0.000 2.345 91 S HA -0.095 4.375 4.470 0.000 0.000 0.220 91 S C 2.033 176.504 174.600 -0.216 0.000 1.031 91 S CA 1.127 59.213 58.200 -0.190 0.000 0.996 91 S CB -0.248 62.835 63.200 -0.195 0.000 0.882 91 S HN 0.323 nan 8.310 nan 0.000 0.445 92 I N 1.615 121.970 120.570 -0.359 0.000 2.208 92 I HA -0.221 3.949 4.170 0.000 0.000 0.245 92 I C 2.124 178.143 176.117 -0.163 0.000 1.097 92 I CA 1.230 62.340 61.300 -0.316 0.000 1.363 92 I CB -0.500 37.205 38.000 -0.493 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.431 121.582 121.223 -0.120 0.000 2.012 93 L HA -0.251 4.089 4.340 0.000 0.000 0.210 93 L C 2.585 179.425 176.870 -0.051 0.000 1.073 93 L CA 1.702 56.509 54.840 -0.055 0.000 0.748 93 L CB -0.631 41.414 42.059 -0.024 0.000 0.891 93 L HN 0.206 nan 8.230 nan 0.000 0.431 94 K N -0.017 120.347 120.400 -0.061 0.000 2.057 94 K HA -0.150 4.170 4.320 0.000 0.000 0.207 94 K C 2.122 178.693 176.600 -0.047 0.000 1.049 94 K CA 1.187 57.446 56.287 -0.047 0.000 0.931 94 K CB -0.133 32.338 32.500 -0.048 0.000 0.714 94 K HN 0.186 nan 8.250 nan 0.000 0.440 95 R N 0.533 120.994 120.500 -0.066 0.000 2.328 95 R HA -0.028 4.312 4.340 0.000 0.000 0.207 95 R C 0.741 177.014 176.300 -0.046 0.000 1.056 95 R CA 1.209 57.274 56.100 -0.058 0.000 1.016 95 R CB 0.141 30.395 30.300 -0.077 0.000 0.872 95 R HN 0.148 nan 8.270 nan 0.000 0.471 96 S N -2.300 113.375 115.700 -0.042 0.000 3.025 96 S HA 0.116 4.586 4.470 0.000 0.000 0.251 96 S C 0.768 175.356 174.600 -0.020 0.000 0.954 96 S CA -0.561 57.621 58.200 -0.030 0.000 1.092 96 S CB 0.959 64.140 63.200 -0.032 0.000 1.079 96 S HN 0.022 nan 8.310 nan 0.000 0.543 97 S N 2.671 118.360 115.700 -0.019 0.000 2.400 97 S HA -0.151 4.319 4.470 0.000 0.000 0.232 97 S C 2.043 176.638 174.600 -0.007 0.000 1.025 97 S CA 1.879 60.072 58.200 -0.012 0.000 0.993 97 S CB -0.586 62.607 63.200 -0.011 0.000 0.808 97 S HN 0.881 nan 8.310 nan 0.000 0.478 98 S N 0.178 115.873 115.700 -0.008 0.000 2.547 98 S HA 0.266 4.736 4.470 0.000 0.000 0.235 98 S C 0.888 175.486 174.600 -0.004 0.000 0.980 98 S CA 0.573 58.769 58.200 -0.005 0.000 0.941 98 S CB -0.176 63.020 63.200 -0.006 0.000 0.763 98 S HN 0.632 nan 8.310 nan 0.000 0.532 99 A N 0.622 123.440 122.820 -0.004 0.000 2.795 99 A HA 0.628 4.948 4.320 0.000 0.000 0.282 99 A C -0.463 177.122 177.584 0.002 0.000 0.964 99 A CA -0.773 51.263 52.037 -0.002 0.000 1.045 99 A CB -0.129 18.868 19.000 -0.004 0.000 1.174 99 A HN 0.654 nan 8.150 nan 0.000 0.493 100 L N -3.817 117.408 121.223 0.004 0.000 2.592 100 L HA 0.884 5.224 4.340 0.000 0.000 0.258 100 L C -0.681 176.197 176.870 0.014 0.000 0.926 100 L CA -0.377 54.469 54.840 0.010 0.000 0.885 100 L CB 0.879 42.944 42.059 0.010 0.000 1.380 100 L HN -0.038 nan 8.230 nan 0.000 0.415 101 T N -0.526 114.042 114.554 0.023 0.000 2.696 101 T HA 0.936 5.286 4.350 0.000 0.000 0.291 101 T C 0.332 175.060 174.700 0.047 0.000 1.095 101 T CA -0.067 62.048 62.100 0.026 0.000 1.026 101 T CB 1.468 70.349 68.868 0.021 0.000 1.390 101 T HN 1.706 nan 8.240 nan 0.000 0.513 102 G N 0.586 109.415 108.800 0.048 0.000 2.527 102 G HA2 -0.308 3.652 3.960 0.000 0.000 0.268 102 G HA3 -0.308 3.652 3.960 0.000 0.000 0.268 102 G C 0.454 175.407 174.900 0.087 0.000 1.175 102 G CA 1.025 46.178 45.100 0.088 0.000 0.962 102 G HN 0.881 nan 8.290 nan 0.000 0.560 103 H N 0.241 119.311 119.070 -0.001 0.000 2.352 103 H HA 0.080 4.636 4.556 0.000 0.000 0.299 103 H C 2.457 177.782 175.328 -0.006 0.000 1.097 103 H CA 1.635 57.681 56.048 -0.003 0.000 1.311 103 H CB -0.321 29.438 29.762 -0.006 0.000 1.377 103 H HN 0.308 nan 8.280 nan 0.000 0.504 104 L N 0.541 121.841 121.223 0.129 0.000 2.821 104 L HA -0.043 4.297 4.340 0.000 0.000 0.254 104 L C 2.028 178.919 176.870 0.035 0.000 1.151 104 L CA 0.632 55.510 54.840 0.063 0.000 0.937 104 L CB -0.097 41.989 42.059 0.046 0.000 1.141 104 L HN 0.267 nan 8.230 nan 0.000 0.425 105 R N -0.889 119.628 120.500 0.028 0.000 2.561 105 R HA 0.043 4.383 4.340 0.000 0.000 0.213 105 R C 1.581 177.881 176.300 -0.001 0.000 0.885 105 R CA 0.104 56.210 56.100 0.010 0.000 1.002 105 R CB 0.451 30.756 30.300 0.007 0.000 1.432 105 R HN 0.254 nan 8.270 nan 0.000 0.651 106 E N 0.911 121.103 120.200 -0.013 0.000 2.170 106 E HA -0.100 4.250 4.350 0.000 0.000 0.191 106 E C 1.697 178.288 176.600 -0.014 0.000 0.981 106 E CA 0.649 57.032 56.400 -0.029 0.000 0.830 106 E CB 0.123 29.777 29.700 -0.077 0.000 0.775 106 E HN 0.107 nan 8.360 nan 0.000 0.470 107 L N 1.290 122.512 121.223 -0.000 0.000 2.042 107 L HA -0.168 4.172 4.340 0.000 0.000 0.210 107 L C 2.072 178.948 176.870 0.010 0.000 1.076 107 L CA 1.409 56.255 54.840 0.009 0.000 0.749 107 L CB -0.438 41.633 42.059 0.021 0.000 0.893 107 L HN 0.143 nan 8.230 nan 0.000 0.432 108 L N -0.414 120.815 121.223 0.011 0.000 1.976 108 L HA -0.193 4.147 4.340 0.000 0.000 0.209 108 L C 2.652 179.534 176.870 0.019 0.000 1.071 108 L CA 2.672 57.519 54.840 0.012 0.000 0.746 108 L CB -1.258 40.804 42.059 0.005 0.000 0.890 108 L HN 0.607 nan 8.230 nan 0.000 0.432 109 T N -3.709 110.853 114.554 0.014 0.000 2.737 109 T HA -0.225 4.125 4.350 0.000 0.000 0.269 109 T C 1.721 176.437 174.700 0.027 0.000 1.040 109 T CA 1.916 64.028 62.100 0.019 0.000 1.142 109 T CB -1.518 67.356 68.868 0.009 0.000 0.861 109 T HN 0.619 nan 8.240 nan 0.000 0.456 110 T N -0.221 114.347 114.554 0.022 0.000 2.978 110 T HA 0.182 4.532 4.350 0.000 0.000 0.262 110 T C 1.829 176.558 174.700 0.047 0.000 1.063 110 T CA 0.322 62.439 62.100 0.028 0.000 1.140 110 T CB -0.497 68.380 68.868 0.016 0.000 0.886 110 T HN 0.191 nan 8.240 nan 0.000 0.470 111 L N 1.348 122.600 121.223 0.049 0.000 2.156 111 L HA 0.195 4.535 4.340 0.000 0.000 0.208 111 L C 2.480 179.422 176.870 0.120 0.000 1.095 111 L CA 1.501 56.385 54.840 0.073 0.000 0.770 111 L CB -0.593 41.493 42.059 0.046 0.000 0.914 111 L HN 0.293 nan 8.230 nan 0.000 0.439 112 E N -1.206 119.054 120.200 0.100 0.000 2.072 112 E HA -0.186 4.164 4.350 0.000 0.000 0.191 112 E C 1.929 178.631 176.600 0.170 0.000 0.985 112 E CA 1.749 58.234 56.400 0.143 0.000 0.801 112 E CB -0.203 29.553 29.700 0.092 0.000 0.750 112 E HN 0.609 nan 8.360 nan 0.000 0.452 113 T N 0.948 115.564 114.554 0.104 0.000 2.833 113 T HA -0.180 4.170 4.350 0.000 0.000 0.269 113 T C 1.966 176.711 174.700 0.075 0.000 1.054 113 T CA 0.990 63.135 62.100 0.074 0.000 1.135 113 T CB -0.290 68.603 68.868 0.041 0.000 0.869 113 T HN 0.048 nan 8.240 nan 0.000 0.466 114 L N 0.123 121.411 121.223 0.107 0.000 2.027 114 L HA 0.045 4.385 4.340 0.000 0.000 0.206 114 L C 2.351 179.359 176.870 0.230 0.000 1.074 114 L CA 1.542 56.452 54.840 0.117 0.000 0.745 114 L CB -1.173 40.978 42.059 0.154 0.000 0.898 114 L HN 0.240 nan 8.230 nan 0.000 0.433 115 Y N 0.764 121.161 120.300 0.162 0.000 2.193 115 Y HA -0.113 4.437 4.550 0.000 0.000 0.285 115 Y C 2.106 178.122 175.900 0.193 0.000 1.166 115 Y CA 1.675 59.900 58.100 0.209 0.000 1.181 115 Y CB -0.752 37.787 38.460 0.132 0.000 0.976 115 Y HN 0.247 nan 8.280 nan 0.000 0.520 116 G N -1.578 107.256 108.800 0.057 0.000 3.088 116 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 116 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 116 G C 1.447 176.306 174.900 -0.069 0.000 1.173 116 G CA 0.576 45.640 45.100 -0.060 0.000 0.779 116 G HN 0.493 nan 8.290 nan 0.000 0.540 117 S N -0.446 115.197 115.700 -0.094 0.000 2.478 117 S HA 0.311 4.781 4.470 0.000 0.000 0.222 117 S C 0.465 174.873 174.600 -0.321 0.000 1.008 117 S CA -0.448 57.615 58.200 -0.228 0.000 0.928 117 S CB -0.129 62.869 63.200 -0.338 0.000 0.781 117 S HN 0.024 nan 8.310 nan 0.000 0.518 118 F N 3.295 123.191 119.950 -0.091 0.000 2.375 118 F HA 0.538 5.065 4.527 0.000 0.000 0.333 118 F C 0.819 176.549 175.800 -0.117 0.000 1.104 118 F CA -0.641 57.306 58.000 -0.088 0.000 1.149 118 F CB 1.382 40.337 39.000 -0.076 0.000 1.190 118 F HN 0.137 nan 8.300 nan 0.000 0.533 119 S N 1.129 116.893 115.700 0.108 0.000 2.566 119 S HA 0.464 4.934 4.470 0.000 0.000 0.324 119 S C 0.187 174.774 174.600 -0.022 0.000 1.081 119 S CA -0.801 57.401 58.200 0.004 0.000 1.105 119 S CB 1.006 64.193 63.200 -0.022 0.000 0.981 119 S HN 0.357 nan 8.310 nan 0.000 0.464 120 V N 2.905 122.772 119.914 -0.078 0.000 2.244 120 V HA -0.148 3.972 4.120 0.000 0.000 0.244 120 V C 2.233 178.108 176.094 -0.366 0.000 1.042 120 V CA 1.958 64.166 62.300 -0.152 0.000 1.006 120 V CB -1.241 30.504 31.823 -0.129 0.000 0.641 120 V HN 0.890 nan 8.190 nan 0.000 0.446 121 E N 0.928 120.884 120.200 -0.406 0.000 2.448 121 E HA -0.219 4.131 4.350 0.000 0.000 0.203 121 E C 1.289 177.587 176.600 -0.503 0.000 1.046 121 E CA 1.340 57.343 56.400 -0.662 0.000 0.871 121 E CB -0.549 29.039 29.700 -0.187 0.000 0.790 121 E HN 0.638 nan 8.360 nan 0.000 0.545 122 D N -0.531 119.701 120.400 -0.280 0.000 2.271 122 D HA 0.019 4.659 4.640 0.000 0.000 0.206 122 D C 0.955 177.210 176.300 -0.075 0.000 0.967 122 D CA 0.271 54.203 54.000 -0.114 0.000 0.867 122 D CB 0.065 40.833 40.800 -0.052 0.000 0.960 122 D HN 0.101 nan 8.370 nan 0.000 0.509 123 L N 0.055 121.197 121.223 -0.135 0.000 2.549 123 L HA -0.025 4.315 4.340 0.000 0.000 0.229 123 L C 1.256 178.180 176.870 0.091 0.000 1.158 123 L CA 0.681 55.540 54.840 0.031 0.000 0.842 123 L CB -0.564 41.520 42.059 0.042 0.000 0.952 123 L HN 0.008 nan 8.230 nan 0.000 0.452 124 F N -0.331 119.665 119.950 0.077 0.000 2.365 124 F HA 0.014 4.541 4.527 0.000 0.000 0.300 124 F C 2.167 177.997 175.800 0.050 0.000 1.090 124 F CA 0.841 58.874 58.000 0.054 0.000 1.408 124 F CB -0.923 38.101 39.000 0.040 0.000 1.060 124 F HN 0.121 nan 8.300 nan 0.000 0.534 125 G N -1.521 107.414 108.800 0.225 0.000 3.274 125 G HA2 0.478 4.438 3.960 0.000 0.000 0.250 125 G HA3 0.478 4.438 3.960 0.000 0.000 0.250 125 G C 0.174 175.143 174.900 0.114 0.000 1.024 125 G CA 0.447 45.635 45.100 0.146 0.000 0.840 125 G HN 0.355 nan 8.290 nan 0.000 0.522 126 A N 0.330 123.232 122.820 0.137 0.000 2.295 126 A HA 0.575 4.895 4.320 0.000 0.000 0.318 126 A C 0.077 177.770 177.584 0.182 0.000 1.134 126 A CA -0.719 51.404 52.037 0.144 0.000 0.827 126 A CB 0.515 19.610 19.000 0.158 0.000 1.136 126 A HN 0.096 nan 8.150 nan 0.000 0.493 127 N N 1.980 120.772 118.700 0.153 0.000 2.394 127 N HA 0.007 4.747 4.740 0.000 0.000 0.288 127 N C 0.904 176.521 175.510 0.178 0.000 1.272 127 N CA 0.197 53.318 53.050 0.118 0.000 1.004 127 N CB 0.351 38.868 38.487 0.051 0.000 1.393 127 N HN 0.613 nan 8.380 nan 0.000 0.488 128 L N 1.769 123.034 121.223 0.071 0.000 2.349 128 L HA -0.147 4.193 4.340 0.000 0.000 0.220 128 L C 0.594 177.356 176.870 -0.181 0.000 1.130 128 L CA 1.065 55.806 54.840 -0.164 0.000 0.791 128 L CB -0.211 41.775 42.059 -0.123 0.000 0.918 128 L HN 0.389 nan 8.230 nan 0.000 0.444 129 N N -0.283 118.385 118.700 -0.054 0.000 2.761 129 N HA 0.072 4.812 4.740 0.000 0.000 0.317 129 N C 0.922 176.367 175.510 -0.108 0.000 1.546 129 N CA -0.310 52.690 53.050 -0.083 0.000 1.015 129 N CB 0.340 38.739 38.487 -0.147 0.000 1.343 129 N HN 0.057 nan 8.380 nan 0.000 0.504 130 R N 0.554 120.993 120.500 -0.102 0.000 2.357 130 R HA -0.001 4.339 4.340 0.000 0.000 0.202 130 R C -0.601 175.225 176.300 -0.789 0.000 1.047 130 R CA 1.028 56.886 56.100 -0.403 0.000 1.034 130 R CB -0.015 30.044 30.300 -0.403 0.000 0.875 130 R HN 0.406 nan 8.270 nan 0.000 0.473 131 Y N 0.000 120.322 120.300 0.036 0.000 2.660 131 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 131 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 131 Y CB 0.000 38.503 38.460 0.071 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758