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_P 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 0.000 176.441 176.519 -0.131 0.000 1.175 24 W CA 0.000 57.281 57.345 -0.107 0.000 1.226 24 W CB 0.000 29.402 29.460 -0.096 0.000 1.126 25 A N -0.609 122.341 122.820 0.216 0.000 3.888 25 A HA 0.787 5.107 4.320 -0.000 0.000 0.158 25 A C -1.699 175.758 177.584 -0.212 0.000 1.485 25 A CA 0.184 52.272 52.037 0.086 0.000 1.261 25 A CB -0.122 19.029 19.000 0.251 0.000 1.670 25 A HN 0.497 nan 8.150 nan 0.000 0.661 26 Y N -1.169 119.164 120.300 0.055 0.000 2.655 26 Y HA 0.479 5.029 4.550 -0.000 0.000 0.336 26 Y C -2.176 173.714 175.900 -0.017 0.000 1.154 26 Y CA -1.643 56.441 58.100 -0.027 0.000 1.055 26 Y CB 1.230 39.618 38.460 -0.120 0.000 1.295 26 Y HN 0.454 nan 8.280 nan 0.000 0.465 27 P HA 0.077 nan 4.420 nan 0.000 0.263 27 P C -0.460 176.820 177.300 -0.034 0.000 1.195 27 P CA 0.100 63.210 63.100 0.016 0.000 0.762 27 P CB 0.228 31.942 31.700 0.022 0.000 0.799 28 c N 3.379 121.867 118.600 -0.187 0.000 2.758 28 c HA 0.362 4.932 4.570 -0.000 0.000 0.371 28 c C 1.441 175.374 174.090 -0.261 0.000 1.342 28 c CA -0.395 55.744 56.329 -0.317 0.000 2.257 28 c CB -0.629 41.384 42.510 -0.828 0.000 2.621 28 c HN 0.865 nan 8.230 nan 0.000 0.730 29 c N -0.836 117.709 118.600 -0.090 0.000 3.291 29 c HA 0.749 5.319 4.570 -0.000 0.000 0.316 29 c C -0.534 173.699 174.090 0.238 0.000 1.391 29 c CA -0.783 55.596 56.329 0.083 0.000 1.394 29 c CB 0.662 43.210 42.510 0.063 0.000 1.744 29 c HN 0.959 nan 8.230 nan 0.000 0.461 30 H N -0.596 118.550 119.070 0.128 0.000 2.517 30 H HA 0.872 5.428 4.556 -0.000 0.000 0.346 30 H C -0.099 175.249 175.328 0.033 0.000 1.222 30 H CA 0.119 56.221 56.048 0.090 0.000 1.314 30 H CB 1.409 31.217 29.762 0.077 0.000 1.609 30 H HN 0.784 nan 8.280 nan 0.000 0.571 31 V N -0.346 119.201 119.914 -0.612 0.000 3.105 31 V HA 0.694 4.814 4.120 -0.000 0.000 0.311 31 V C -0.792 175.083 176.094 -0.365 0.000 1.287 31 V CA -0.584 61.503 62.300 -0.354 0.000 1.066 31 V CB 1.709 33.381 31.823 -0.252 0.000 1.105 31 V HN 1.060 nan 8.190 nan 0.000 0.462 32 T N -1.606 112.837 114.554 -0.184 0.000 3.579 32 T HA 0.254 4.604 4.350 -0.000 0.000 0.360 32 T C -0.817 173.833 174.700 -0.083 0.000 1.285 32 T CA -0.507 61.525 62.100 -0.113 0.000 1.127 32 T CB 1.269 70.104 68.868 -0.054 0.000 1.244 32 T HN 0.780 nan 8.240 nan 0.000 0.476 33 Q N 3.495 123.253 119.800 -0.070 0.000 2.546 33 Q HA 0.171 4.511 4.340 -0.000 0.000 0.237 33 Q C 0.984 176.956 176.000 -0.047 0.000 1.333 33 Q CA -0.130 55.640 55.803 -0.055 0.000 0.877 33 Q CB -0.960 27.752 28.738 -0.043 0.000 1.629 33 Q HN 0.873 nan 8.270 nan 0.000 0.549 34 L N 0.445 121.637 121.223 -0.053 0.000 3.965 34 L HA -0.245 4.095 4.340 -0.000 0.000 0.476 34 L C -0.535 176.306 176.870 -0.048 0.000 1.201 34 L CA 0.234 55.044 54.840 -0.051 0.000 0.710 34 L CB -0.967 41.066 42.059 -0.044 0.000 1.509 34 L HN 0.439 nan 8.230 nan 0.000 0.815 35 R N 1.958 122.431 120.500 -0.045 0.000 3.844 35 R HA 0.057 4.397 4.340 -0.000 0.000 0.267 35 R C 1.688 177.962 176.300 -0.044 0.000 0.940 35 R CA 1.072 57.150 56.100 -0.037 0.000 0.946 35 R CB -0.976 29.308 30.300 -0.027 0.000 0.995 35 R HN 1.099 nan 8.270 nan 0.000 0.395 36 A N 1.619 124.417 122.820 -0.037 0.000 1.691 36 A HA -0.292 4.028 4.320 -0.000 0.000 0.227 36 A C 0.663 178.212 177.584 -0.059 0.000 0.423 36 A CA 1.445 53.461 52.037 -0.035 0.000 1.102 36 A CB -1.051 17.931 19.000 -0.029 0.000 1.455 36 A HN 0.622 nan 8.150 nan 0.000 0.714 37 Q N 1.671 121.406 119.800 -0.108 0.000 2.310 37 Q HA 0.161 4.501 4.340 -0.000 0.000 0.315 37 Q C 0.279 176.151 176.000 -0.213 0.000 1.081 37 Q CA 1.222 56.884 55.803 -0.235 0.000 0.981 37 Q CB 0.051 28.639 28.738 -0.250 0.000 1.184 37 Q HN 0.971 nan 8.270 nan 0.000 0.389 38 H N 0.567 119.627 119.070 -0.017 0.000 2.929 38 H HA 0.144 4.700 4.556 -0.000 0.000 0.317 38 H C 0.496 175.808 175.328 -0.027 0.000 1.031 38 H CA -0.935 55.100 56.048 -0.021 0.000 1.466 38 H CB 0.021 29.771 29.762 -0.019 0.000 1.482 38 H HN 0.308 nan 8.280 nan 0.000 0.561 39 L N 1.693 122.957 121.223 0.068 0.000 2.483 39 L HA 0.164 4.504 4.340 -0.000 0.000 0.275 39 L C -0.515 176.397 176.870 0.070 0.000 1.220 39 L CA -0.861 53.993 54.840 0.024 0.000 0.833 39 L CB -0.840 41.211 42.059 -0.014 0.000 1.102 39 L HN 0.643 nan 8.230 nan 0.000 0.490 40 L N 0.977 122.219 121.223 0.031 0.000 2.350 40 L HA 0.815 5.155 4.340 -0.000 0.000 0.275 40 L C 0.672 177.533 176.870 -0.015 0.000 1.099 40 L CA -0.647 54.212 54.840 0.032 0.000 0.808 40 L CB -0.448 41.620 42.059 0.016 0.000 1.149 40 L HN 0.869 nan 8.230 nan 0.000 0.442 41 A N 2.494 125.303 122.820 -0.018 0.000 2.313 41 A HA 0.397 4.717 4.320 -0.000 0.000 0.261 41 A C 1.149 178.702 177.584 -0.052 0.000 1.090 41 A CA -0.452 51.560 52.037 -0.042 0.000 0.807 41 A CB 0.218 19.198 19.000 -0.033 0.000 1.055 41 A HN 1.030 nan 8.150 nan 0.000 0.492 42 L N 0.222 121.400 121.223 -0.074 0.000 2.265 42 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 42 L C 2.620 179.475 176.870 -0.025 0.000 1.117 42 L CA 1.839 56.638 54.840 -0.070 0.000 0.782 42 L CB -0.276 41.732 42.059 -0.086 0.000 0.914 42 L HN 1.067 nan 8.230 nan 0.000 0.441 43 E N 0.055 120.242 120.200 -0.020 0.000 2.130 43 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 43 E C 1.280 177.876 176.600 -0.006 0.000 0.998 43 E CA 1.759 58.154 56.400 -0.009 0.000 0.806 43 E CB -0.249 29.444 29.700 -0.013 0.000 0.738 43 E HN 0.602 nan 8.360 nan 0.000 0.459 44 N N 0.792 119.486 118.700 -0.010 0.000 2.250 44 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 44 N C 0.770 176.277 175.510 -0.005 0.000 1.017 44 N CA 0.465 53.512 53.050 -0.005 0.000 0.866 44 N CB -0.035 38.452 38.487 -0.001 0.000 0.985 44 N HN 0.207 nan 8.380 nan 0.000 0.429 45 I N 1.911 122.475 120.570 -0.009 0.000 2.668 45 I HA -0.069 4.101 4.170 -0.000 0.000 0.285 45 I C 1.331 177.448 176.117 0.000 0.000 1.168 45 I CA 0.681 61.977 61.300 -0.007 0.000 1.424 45 I CB 0.088 38.085 38.000 -0.005 0.000 1.377 45 I HN 0.081 nan 8.210 nan 0.000 0.560 46 S N 2.843 118.533 115.700 -0.016 0.000 2.787 46 S HA 0.311 4.781 4.470 -0.000 0.000 0.255 46 S C 0.017 174.577 174.600 -0.066 0.000 1.051 46 S CA -0.519 57.668 58.200 -0.023 0.000 1.124 46 S CB 0.756 63.947 63.200 -0.016 0.000 1.104 46 S HN 0.676 nan 8.310 nan 0.000 0.623 47 D N 0.764 121.099 120.400 -0.108 0.000 2.886 47 D HA 0.451 5.091 4.640 -0.000 0.000 0.216 47 D C -1.550 174.560 176.300 -0.317 0.000 1.256 47 D CA -0.225 53.621 54.000 -0.257 0.000 0.844 47 D CB 2.123 42.746 40.800 -0.294 0.000 1.669 47 D HN 0.215 nan 8.370 nan 0.000 0.513 48 I N 2.384 122.685 120.570 -0.449 0.000 2.529 48 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 48 I C -1.275 174.595 176.117 -0.412 0.000 1.088 48 I CA -0.671 60.434 61.300 -0.324 0.000 1.062 48 I CB 1.359 39.290 38.000 -0.116 0.000 1.218 48 I HN 0.175 nan 8.210 nan 0.000 0.442 49 Y N 6.244 126.493 120.300 -0.085 0.000 2.320 49 Y HA 0.590 5.140 4.550 -0.000 0.000 0.334 49 Y C 0.063 175.965 175.900 0.003 0.000 1.055 49 Y CA -0.486 57.574 58.100 -0.068 0.000 1.143 49 Y CB 1.087 39.420 38.460 -0.211 0.000 1.193 49 Y HN 0.303 nan 8.280 nan 0.000 0.477 50 L N 3.917 125.247 121.223 0.179 0.000 2.322 50 L HA 0.777 5.117 4.340 -0.000 0.000 0.269 50 L C -0.203 176.781 176.870 0.190 0.000 1.012 50 L CA -1.432 53.500 54.840 0.154 0.000 0.815 50 L CB 1.754 43.879 42.059 0.109 0.000 1.295 50 L HN 0.441 nan 8.230 nan 0.000 0.438 51 V N -1.764 118.281 119.914 0.219 0.000 3.193 51 V HA 0.754 4.874 4.120 -0.000 0.000 0.320 51 V C 0.134 176.401 176.094 0.287 0.000 1.112 51 V CA -0.646 61.801 62.300 0.244 0.000 1.026 51 V CB 1.557 33.546 31.823 0.277 0.000 1.128 51 V HN 0.872 nan 8.190 nan 0.000 0.452 52 S N 0.457 116.263 115.700 0.176 0.000 2.722 52 S HA 0.319 4.789 4.470 -0.000 0.000 0.292 52 S C 0.589 175.146 174.600 -0.072 0.000 1.135 52 S CA -0.184 58.020 58.200 0.007 0.000 1.003 52 S CB 1.065 64.179 63.200 -0.143 0.000 1.067 52 S HN 1.108 nan 8.310 nan 0.000 0.546 53 N N 0.361 118.788 118.700 -0.456 0.000 2.523 53 N HA -0.098 4.642 4.740 -0.000 0.000 0.208 53 N C 0.537 175.948 175.510 -0.165 0.000 1.313 53 N CA 0.422 53.109 53.050 -0.606 0.000 0.853 53 N CB -0.571 37.502 38.487 -0.691 0.000 1.090 53 N HN 0.939 nan 8.380 nan 0.000 0.463 54 Q N -3.538 116.264 119.800 0.004 0.000 1.580 54 Q HA -0.038 4.302 4.340 -0.000 0.000 0.161 54 Q C 1.022 177.133 176.000 0.185 0.000 0.694 54 Q CA 0.188 56.038 55.803 0.078 0.000 0.719 54 Q CB -0.644 28.138 28.738 0.074 0.000 1.184 54 Q HN 0.040 nan 8.270 nan 0.000 0.367 55 T N 0.531 115.263 114.554 0.296 0.000 2.502 55 T HA -0.174 4.176 4.350 -0.000 0.000 0.258 55 T C 1.695 176.524 174.700 0.215 0.000 1.146 55 T CA 2.253 64.614 62.100 0.435 0.000 1.208 55 T CB -0.552 68.609 68.868 0.490 0.000 0.864 55 T HN 0.528 nan 8.240 nan 0.000 0.402 56 c N 0.754 119.471 118.600 0.196 0.000 7.308 56 c HA 0.284 4.854 4.570 -0.000 0.000 0.282 56 c C 1.318 175.476 174.090 0.112 0.000 1.251 56 c CA 0.779 57.200 56.329 0.154 0.000 1.960 56 c CB -0.757 41.866 42.510 0.188 0.000 1.904 56 c HN 0.860 nan 8.230 nan 0.000 0.355 57 D N -1.729 118.679 120.400 0.013 0.000 3.285 57 D HA 0.331 4.971 4.640 -0.000 0.000 0.273 57 D C 0.551 176.564 176.300 -0.477 0.000 1.295 57 D CA 0.830 54.690 54.000 -0.233 0.000 0.762 57 D CB -0.304 40.304 40.800 -0.321 0.000 1.379 57 D HN 0.730 nan 8.370 nan 0.000 0.612 58 G N 0.685 109.420 108.800 -0.108 0.000 2.302 58 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 58 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 58 G C 0.218 175.293 174.900 0.292 0.000 0.995 58 G CA 0.334 45.465 45.100 0.052 0.000 0.622 58 G HN 0.358 nan 8.290 nan 0.000 0.538 59 F N 2.180 122.278 119.950 0.246 0.000 2.502 59 F HA 0.557 5.084 4.527 0.000 0.000 0.371 59 F C 1.179 176.966 175.800 -0.022 0.000 1.083 59 F CA -0.796 57.276 58.000 0.120 0.000 1.174 59 F CB 1.243 40.347 39.000 0.173 0.000 1.096 59 F HN 0.050 nan 8.300 nan 0.000 0.545 60 S N 6.106 121.633 115.700 -0.288 0.000 2.700 60 S HA 0.442 4.912 4.470 -0.000 0.000 0.321 60 S C -0.321 174.123 174.600 -0.259 0.000 1.161 60 S CA -0.481 57.170 58.200 -0.914 0.000 1.078 60 S CB -0.868 61.444 63.200 -1.480 0.000 1.302 60 S HN 0.502 nan 8.310 nan 0.000 0.540 61 L N 3.665 124.864 121.223 -0.039 0.000 2.334 61 L HA 0.901 5.241 4.340 -0.000 0.000 0.270 61 L C 0.145 177.047 176.870 0.054 0.000 1.018 61 L CA -0.834 54.026 54.840 0.032 0.000 0.811 61 L CB 1.829 43.949 42.059 0.101 0.000 1.271 61 L HN 0.634 nan 8.230 nan 0.000 0.443 62 A N 0.768 123.618 122.820 0.051 0.000 2.539 62 A HA 0.812 5.132 4.320 -0.000 0.000 0.296 62 A C -1.135 176.488 177.584 0.065 0.000 1.073 62 A CA -0.482 51.597 52.037 0.071 0.000 0.700 62 A CB 1.897 20.935 19.000 0.064 0.000 1.296 62 A HN 0.533 nan 8.150 nan 0.000 0.405 63 S N 1.000 116.751 115.700 0.086 0.000 2.498 63 S HA 0.545 5.015 4.470 -0.000 0.000 0.317 63 S C -0.723 173.909 174.600 0.054 0.000 1.090 63 S CA -0.387 57.861 58.200 0.081 0.000 1.089 63 S CB 0.765 64.035 63.200 0.117 0.000 0.997 63 S HN 0.520 nan 8.310 nan 0.000 0.470 64 L N 3.870 125.108 121.223 0.026 0.000 2.270 64 L HA 0.404 4.744 4.340 -0.000 0.000 0.286 64 L C -0.468 176.405 176.870 0.005 0.000 1.059 64 L CA -0.582 54.259 54.840 0.001 0.000 0.839 64 L CB 0.178 42.233 42.059 -0.007 0.000 1.221 64 L HN 0.487 nan 8.230 nan 0.000 0.431 65 N N 1.831 120.524 118.700 -0.011 0.000 2.421 65 N HA 0.463 5.203 4.740 -0.000 0.000 0.285 65 N C -0.790 174.715 175.510 -0.009 0.000 1.027 65 N CA -0.306 52.750 53.050 0.010 0.000 0.918 65 N CB 1.847 40.368 38.487 0.056 0.000 1.152 65 N HN 0.494 nan 8.380 nan 0.000 0.485 66 S N 1.017 116.720 115.700 0.005 0.000 2.668 66 S HA 0.539 5.009 4.470 -0.000 0.000 0.277 66 S C -3.095 171.511 174.600 0.010 0.000 1.170 66 S CA -1.371 56.830 58.200 0.002 0.000 0.994 66 S CB 2.361 65.561 63.200 0.001 0.000 1.051 66 S HN 0.256 nan 8.310 nan 0.000 0.484 67 P HA 0.217 nan 4.420 nan 0.000 0.271 67 P C -0.725 176.582 177.300 0.011 0.000 1.216 67 P CA -0.285 62.822 63.100 0.013 0.000 0.771 67 P CB 0.799 32.506 31.700 0.011 0.000 0.864 68 K N 3.069 123.477 120.400 0.013 0.000 2.132 68 K HA 0.185 4.505 4.320 -0.000 0.000 0.241 68 K C 0.808 177.414 176.600 0.011 0.000 1.000 68 K CA -0.400 55.895 56.287 0.013 0.000 0.911 68 K CB 0.763 33.272 32.500 0.015 0.000 1.093 68 K HN 0.568 nan 8.250 nan 0.000 0.460 69 N N -1.003 117.702 118.700 0.010 0.000 1.742 69 N HA -0.319 4.421 4.740 -0.000 0.000 0.162 69 N C 0.837 176.351 175.510 0.006 0.000 0.678 69 N CA 1.254 54.309 53.050 0.008 0.000 1.210 69 N CB -1.429 37.063 38.487 0.008 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.445 108.359 108.800 0.007 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 0.458 175.362 174.900 0.006 0.000 1.731 70 G CA 0.985 46.088 45.100 0.006 0.000 0.858 70 G HN 0.691 nan 8.290 nan 0.000 0.611 71 S N -0.064 115.641 115.700 0.008 0.000 2.561 71 S HA 0.312 4.782 4.470 -0.000 0.000 0.282 71 S C 0.170 174.777 174.600 0.012 0.000 1.123 71 S CA -0.666 57.539 58.200 0.009 0.000 1.011 71 S CB 0.342 63.547 63.200 0.009 0.000 1.244 71 S HN 0.135 nan 8.310 nan 0.000 0.503 72 N N 2.055 120.764 118.700 0.014 0.000 3.027 72 N HA 0.048 4.788 4.740 -0.000 0.000 0.309 72 N C 0.658 176.178 175.510 0.018 0.000 1.222 72 N CA 0.154 53.215 53.050 0.018 0.000 1.187 72 N CB 0.094 38.595 38.487 0.023 0.000 1.458 72 N HN 0.658 nan 8.380 nan 0.000 0.535 73 Q N 0.543 120.352 119.800 0.016 0.000 2.225 73 Q HA 0.090 4.430 4.340 -0.000 0.000 0.193 73 Q C -0.287 175.723 176.000 0.016 0.000 0.990 73 Q CA 0.394 56.206 55.803 0.015 0.000 0.841 73 Q CB 0.307 29.052 28.738 0.012 0.000 0.941 73 Q HN 0.297 nan 8.270 nan 0.000 0.516 74 L N 2.264 123.497 121.223 0.016 0.000 2.318 74 L HA 0.405 4.745 4.340 -0.000 0.000 0.277 74 L C -1.458 175.423 176.870 0.018 0.000 1.008 74 L CA -0.525 54.325 54.840 0.017 0.000 0.846 74 L CB 1.725 43.793 42.059 0.015 0.000 1.220 74 L HN -0.018 nan 8.230 nan 0.000 0.423 75 V N 6.087 126.014 119.914 0.021 0.000 2.406 75 V HA 0.357 4.477 4.120 -0.000 0.000 0.272 75 V C 0.389 176.497 176.094 0.022 0.000 1.043 75 V CA -0.594 61.721 62.300 0.024 0.000 0.915 75 V CB 1.271 33.113 31.823 0.032 0.000 0.988 75 V HN 0.468 nan 8.190 nan 0.000 0.466 76 I N 4.111 124.693 120.570 0.020 0.000 2.371 76 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 76 I C 0.451 176.579 176.117 0.019 0.000 1.028 76 I CA 0.637 61.947 61.300 0.017 0.000 1.345 76 I CB 1.406 39.415 38.000 0.015 0.000 1.407 76 I HN 0.664 nan 8.210 nan 0.000 0.501 77 S N 8.101 123.812 115.700 0.018 0.000 2.774 77 S HA 0.603 5.073 4.470 -0.000 0.000 0.297 77 S C -0.439 174.171 174.600 0.017 0.000 1.143 77 S CA -0.837 57.376 58.200 0.021 0.000 1.090 77 S CB 0.567 63.781 63.200 0.022 0.000 1.019 77 S HN 0.731 nan 8.310 nan 0.000 0.482 78 R N 1.984 122.492 120.500 0.013 0.000 2.803 78 R HA 0.739 5.079 4.340 -0.000 0.000 0.276 78 R C -0.643 175.662 176.300 0.009 0.000 0.978 78 R CA -0.768 55.337 56.100 0.008 0.000 0.939 78 R CB 0.552 30.849 30.300 -0.004 0.000 1.179 78 R HN 0.451 nan 8.270 nan 0.000 0.472 79 c N 1.298 119.903 118.600 0.008 0.000 2.605 79 c HA 0.775 5.345 4.570 -0.000 0.000 0.404 79 c C 0.275 174.355 174.090 -0.017 0.000 1.284 79 c CA 0.418 56.750 56.329 0.005 0.000 2.199 79 c CB 0.263 42.780 42.510 0.012 0.000 2.647 79 c HN 0.869 nan 8.230 nan 0.000 0.604 80 A N 3.775 126.586 122.820 -0.014 0.000 2.569 80 A HA 0.600 4.920 4.320 -0.000 0.000 0.290 80 A C -0.755 176.812 177.584 -0.029 0.000 1.136 80 A CA -0.513 51.507 52.037 -0.028 0.000 0.710 80 A CB 0.795 19.783 19.000 -0.020 0.000 1.303 80 A HN 0.823 nan 8.150 nan 0.000 0.413 81 N N 0.561 119.238 118.700 -0.039 0.000 2.406 81 N HA 0.209 4.949 4.740 -0.000 0.000 0.251 81 N C 1.250 176.748 175.510 -0.020 0.000 1.069 81 N CA 0.731 53.755 53.050 -0.043 0.000 0.947 81 N CB 1.381 39.840 38.487 -0.048 0.000 1.111 81 N HN 0.758 nan 8.380 nan 0.000 0.497 82 G N 4.420 113.195 108.800 -0.041 0.000 2.628 82 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 82 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 82 G C 1.593 176.496 174.900 0.005 0.000 1.240 82 G CA 0.813 45.890 45.100 -0.038 0.000 0.792 82 G HN 0.635 nan 8.290 nan 0.000 0.593 83 L N 0.386 121.584 121.223 -0.041 0.000 2.010 83 L HA -0.235 4.105 4.340 -0.000 0.000 0.219 83 L C 2.856 179.825 176.870 0.164 0.000 1.077 83 L CA 1.637 56.560 54.840 0.138 0.000 0.773 83 L CB -0.618 41.502 42.059 0.103 0.000 0.892 83 L HN 0.235 nan 8.230 nan 0.000 0.436 84 N N -0.263 118.487 118.700 0.084 0.000 2.043 84 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 84 N C 1.876 177.434 175.510 0.080 0.000 1.037 84 N CA 1.626 54.712 53.050 0.062 0.000 0.851 84 N CB -0.328 38.169 38.487 0.017 0.000 1.027 84 N HN 0.134 nan 8.380 nan 0.000 0.422 85 V N 1.437 121.407 119.914 0.092 0.000 2.233 85 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 85 V C 2.586 178.887 176.094 0.346 0.000 1.050 85 V CA 1.389 63.796 62.300 0.178 0.000 1.010 85 V CB -0.701 31.236 31.823 0.191 0.000 0.637 85 V HN 0.055 nan 8.190 nan 0.000 0.444 86 V N 1.074 121.149 119.914 0.269 0.000 2.324 86 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 86 V C 2.789 178.938 176.094 0.091 0.000 1.060 86 V CA 2.502 64.948 62.300 0.244 0.000 1.042 86 V CB -1.056 30.894 31.823 0.211 0.000 0.650 86 V HN 0.795 nan 8.190 nan 0.000 0.450 87 S N 0.375 116.038 115.700 -0.063 0.000 2.370 87 S HA -0.290 4.180 4.470 -0.000 0.000 0.226 87 S C 1.966 176.521 174.600 -0.075 0.000 1.033 87 S CA 1.851 59.904 58.200 -0.245 0.000 1.011 87 S CB -0.868 62.201 63.200 -0.218 0.000 0.852 87 S HN 0.580 nan 8.310 nan 0.000 0.457 88 F N 2.040 121.918 119.950 -0.120 0.000 2.025 88 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 88 F C 1.819 177.507 175.800 -0.187 0.000 1.132 88 F CA 1.616 59.504 58.000 -0.187 0.000 1.191 88 F CB -0.929 37.897 39.000 -0.289 0.000 0.963 88 F HN 0.195 nan 8.300 nan 0.000 0.481 89 F N 0.863 120.683 119.950 -0.216 0.000 2.091 89 F HA -0.228 4.299 4.527 0.000 0.000 0.299 89 F C 2.446 178.084 175.800 -0.271 0.000 1.103 89 F CA 1.919 59.731 58.000 -0.314 0.000 1.228 89 F CB -0.990 37.994 39.000 -0.027 0.000 0.984 89 F HN 0.015 nan 8.300 nan 0.000 0.477 90 I N -0.977 119.592 120.570 -0.003 0.000 2.248 90 I HA -0.356 3.814 4.170 -0.000 0.000 0.248 90 I C 2.374 178.417 176.117 -0.124 0.000 1.107 90 I CA 1.371 62.632 61.300 -0.066 0.000 1.373 90 I CB -0.573 37.352 38.000 -0.125 0.000 1.055 90 I HN 0.075 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 -0.081 4.389 4.470 -0.000 0.000 0.220 91 S C 2.028 176.495 174.600 -0.222 0.000 1.031 91 S CA 1.079 59.162 58.200 -0.195 0.000 0.996 91 S CB -0.215 62.863 63.200 -0.203 0.000 0.882 91 S HN 0.319 nan 8.310 nan 0.000 0.445 92 I N 1.666 122.016 120.570 -0.366 0.000 2.163 92 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 92 I C 2.121 178.140 176.117 -0.164 0.000 1.085 92 I CA 1.226 62.335 61.300 -0.318 0.000 1.347 92 I CB -0.511 37.197 38.000 -0.487 0.000 1.044 92 I HN 0.264 nan 8.210 nan 0.000 0.408 93 L N 0.452 121.603 121.223 -0.121 0.000 1.989 93 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 93 L C 2.594 179.432 176.870 -0.054 0.000 1.071 93 L CA 1.736 56.542 54.840 -0.057 0.000 0.749 93 L CB -0.669 41.375 42.059 -0.026 0.000 0.890 93 L HN 0.210 nan 8.230 nan 0.000 0.431 94 K N -0.004 120.358 120.400 -0.063 0.000 2.057 94 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 94 K C 2.125 178.696 176.600 -0.050 0.000 1.049 94 K CA 1.231 57.489 56.287 -0.049 0.000 0.931 94 K CB -0.148 32.322 32.500 -0.051 0.000 0.714 94 K HN 0.186 nan 8.250 nan 0.000 0.440 95 R N 0.536 120.995 120.500 -0.068 0.000 2.328 95 R HA -0.030 4.310 4.340 -0.000 0.000 0.207 95 R C 0.715 176.986 176.300 -0.048 0.000 1.056 95 R CA 1.208 57.272 56.100 -0.060 0.000 1.016 95 R CB 0.139 30.391 30.300 -0.079 0.000 0.872 95 R HN 0.151 nan 8.270 nan 0.000 0.471 96 S N -2.320 113.353 115.700 -0.045 0.000 2.941 96 S HA 0.116 4.586 4.470 -0.000 0.000 0.248 96 S C 0.748 175.334 174.600 -0.023 0.000 0.962 96 S CA -0.564 57.616 58.200 -0.032 0.000 1.092 96 S CB 0.959 64.138 63.200 -0.035 0.000 1.113 96 S HN 0.022 nan 8.310 nan 0.000 0.512 97 S N 2.658 118.344 115.700 -0.022 0.000 2.400 97 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 97 S C 2.047 176.640 174.600 -0.010 0.000 1.025 97 S CA 1.865 60.056 58.200 -0.015 0.000 0.993 97 S CB -0.580 62.611 63.200 -0.014 0.000 0.808 97 S HN 0.881 nan 8.310 nan 0.000 0.478 98 S N 0.191 115.884 115.700 -0.011 0.000 2.547 98 S HA 0.262 4.732 4.470 -0.000 0.000 0.235 98 S C 0.893 175.489 174.600 -0.007 0.000 0.980 98 S CA 0.581 58.776 58.200 -0.008 0.000 0.941 98 S CB -0.184 63.010 63.200 -0.009 0.000 0.763 98 S HN 0.633 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 -0.462 177.121 177.584 -0.002 0.000 0.964 99 A CA -0.771 51.264 52.037 -0.005 0.000 1.045 99 A CB -0.120 18.876 19.000 -0.006 0.000 1.174 99 A HN 0.650 nan 8.150 nan 0.000 0.493 100 L N -3.775 117.449 121.223 0.001 0.000 2.592 100 L HA 0.885 5.225 4.340 -0.000 0.000 0.258 100 L C -0.673 176.203 176.870 0.010 0.000 0.926 100 L CA -0.378 54.465 54.840 0.006 0.000 0.885 100 L CB 0.893 42.956 42.059 0.006 0.000 1.380 100 L HN -0.039 nan 8.230 nan 0.000 0.415 101 T N -0.517 114.047 114.554 0.018 0.000 2.696 101 T HA 0.937 5.287 4.350 -0.000 0.000 0.291 101 T C 0.332 175.056 174.700 0.041 0.000 1.095 101 T CA -0.073 62.039 62.100 0.020 0.000 1.026 101 T CB 1.478 70.355 68.868 0.016 0.000 1.390 101 T HN 1.687 nan 8.240 nan 0.000 0.513 102 G N 0.579 109.404 108.800 0.042 0.000 2.527 102 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.268 102 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.268 102 G C 0.450 175.400 174.900 0.084 0.000 1.175 102 G CA 1.019 46.169 45.100 0.084 0.000 0.962 102 G HN 0.882 nan 8.290 nan 0.000 0.560 103 H N 0.236 119.299 119.070 -0.012 0.000 2.319 103 H HA 0.068 4.624 4.556 -0.000 0.000 0.299 103 H C 2.475 177.792 175.328 -0.017 0.000 1.092 103 H CA 1.655 57.693 56.048 -0.016 0.000 1.302 103 H CB -0.344 29.407 29.762 -0.019 0.000 1.373 103 H HN 0.315 nan 8.280 nan 0.000 0.497 104 L N 0.528 121.824 121.223 0.122 0.000 2.834 104 L HA -0.059 4.281 4.340 -0.000 0.000 0.252 104 L C 2.048 178.936 176.870 0.029 0.000 1.152 104 L CA 0.668 55.541 54.840 0.057 0.000 0.898 104 L CB -0.113 41.970 42.059 0.040 0.000 1.078 104 L HN 0.269 nan 8.230 nan 0.000 0.439 105 R N -0.874 119.638 120.500 0.021 0.000 2.561 105 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 105 R C 1.588 177.882 176.300 -0.010 0.000 0.885 105 R CA 0.101 56.202 56.100 0.002 0.000 1.002 105 R CB 0.457 30.757 30.300 0.001 0.000 1.432 105 R HN 0.255 nan 8.270 nan 0.000 0.651 106 E N 0.885 121.070 120.200 -0.024 0.000 2.170 106 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 106 E C 1.697 178.278 176.600 -0.031 0.000 0.981 106 E CA 0.638 57.012 56.400 -0.044 0.000 0.830 106 E CB 0.125 29.768 29.700 -0.094 0.000 0.775 106 E HN 0.104 nan 8.360 nan 0.000 0.470 107 L N 1.308 122.522 121.223 -0.016 0.000 2.042 107 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 107 L C 2.079 178.946 176.870 -0.004 0.000 1.076 107 L CA 1.428 56.263 54.840 -0.007 0.000 0.749 107 L CB -0.469 41.594 42.059 0.007 0.000 0.893 107 L HN 0.142 nan 8.230 nan 0.000 0.432 108 L N -0.387 120.836 121.223 -0.000 0.000 1.976 108 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 108 L C 2.657 179.532 176.870 0.009 0.000 1.071 108 L CA 2.704 57.546 54.840 0.003 0.000 0.746 108 L CB -1.264 40.794 42.059 -0.002 0.000 0.890 108 L HN 0.613 nan 8.230 nan 0.000 0.432 109 T N -3.712 110.844 114.554 0.003 0.000 2.737 109 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 109 T C 1.718 176.425 174.700 0.011 0.000 1.040 109 T CA 1.930 64.033 62.100 0.006 0.000 1.142 109 T CB -1.524 67.341 68.868 -0.004 0.000 0.861 109 T HN 0.622 nan 8.240 nan 0.000 0.456 110 T N -0.188 114.367 114.554 0.002 0.000 2.978 110 T HA 0.181 4.531 4.350 -0.000 0.000 0.262 110 T C 1.831 176.545 174.700 0.024 0.000 1.063 110 T CA 0.321 62.422 62.100 0.002 0.000 1.140 110 T CB -0.504 68.355 68.868 -0.015 0.000 0.886 110 T HN 0.189 nan 8.240 nan 0.000 0.470 111 L N 1.360 122.602 121.223 0.031 0.000 2.156 111 L HA 0.188 4.528 4.340 -0.000 0.000 0.208 111 L C 2.481 179.417 176.870 0.110 0.000 1.095 111 L CA 1.500 56.375 54.840 0.059 0.000 0.770 111 L CB -0.595 41.486 42.059 0.036 0.000 0.914 111 L HN 0.297 nan 8.230 nan 0.000 0.439 112 E N -1.228 119.027 120.200 0.091 0.000 2.072 112 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 112 E C 1.930 178.627 176.600 0.162 0.000 0.985 112 E CA 1.737 58.219 56.400 0.137 0.000 0.801 112 E CB -0.197 29.555 29.700 0.087 0.000 0.750 112 E HN 0.607 nan 8.360 nan 0.000 0.452 113 T N 1.006 115.615 114.554 0.091 0.000 2.788 113 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 113 T C 1.968 176.704 174.700 0.060 0.000 1.044 113 T CA 0.990 63.124 62.100 0.058 0.000 1.139 113 T CB -0.301 68.578 68.868 0.019 0.000 0.867 113 T HN 0.045 nan 8.240 nan 0.000 0.454 114 L N 0.174 121.453 121.223 0.093 0.000 2.027 114 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 114 L C 2.349 179.361 176.870 0.236 0.000 1.074 114 L CA 1.567 56.473 54.840 0.110 0.000 0.745 114 L CB -1.207 40.941 42.059 0.147 0.000 0.898 114 L HN 0.245 nan 8.230 nan 0.000 0.433 115 Y N 0.771 121.170 120.300 0.165 0.000 2.193 115 Y HA -0.121 4.429 4.550 -0.000 0.000 0.285 115 Y C 2.112 178.131 175.900 0.197 0.000 1.166 115 Y CA 1.687 59.915 58.100 0.213 0.000 1.181 115 Y CB -0.775 37.764 38.460 0.132 0.000 0.976 115 Y HN 0.249 nan 8.280 nan 0.000 0.520 116 G N -1.592 107.238 108.800 0.050 0.000 3.088 116 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 116 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 116 G C 1.455 176.312 174.900 -0.073 0.000 1.173 116 G CA 0.582 45.640 45.100 -0.069 0.000 0.779 116 G HN 0.494 nan 8.290 nan 0.000 0.540 117 S N -0.452 115.191 115.700 -0.094 0.000 2.478 117 S HA 0.313 4.783 4.470 -0.000 0.000 0.222 117 S C 0.453 174.862 174.600 -0.318 0.000 1.008 117 S CA -0.453 57.609 58.200 -0.229 0.000 0.928 117 S CB -0.133 62.863 63.200 -0.340 0.000 0.781 117 S HN 0.025 nan 8.310 nan 0.000 0.518 118 F N 3.259 123.161 119.950 -0.080 0.000 2.379 118 F HA 0.543 5.070 4.527 -0.000 0.000 0.332 118 F C 0.805 176.542 175.800 -0.106 0.000 1.096 118 F CA -0.653 57.304 58.000 -0.071 0.000 1.105 118 F CB 1.418 40.387 39.000 -0.052 0.000 1.189 118 F HN 0.134 nan 8.300 nan 0.000 0.515 119 S N 1.130 116.901 115.700 0.119 0.000 2.566 119 S HA 0.469 4.939 4.470 -0.000 0.000 0.324 119 S C 0.176 174.767 174.600 -0.014 0.000 1.081 119 S CA -0.798 57.409 58.200 0.011 0.000 1.105 119 S CB 1.037 64.229 63.200 -0.014 0.000 0.981 119 S HN 0.357 nan 8.310 nan 0.000 0.464 120 V N 2.896 122.762 119.914 -0.080 0.000 2.244 120 V HA -0.141 3.979 4.120 -0.000 0.000 0.244 120 V C 2.217 178.085 176.094 -0.377 0.000 1.042 120 V CA 1.929 64.133 62.300 -0.159 0.000 1.006 120 V CB -1.238 30.496 31.823 -0.149 0.000 0.641 120 V HN 0.892 nan 8.190 nan 0.000 0.446 121 E N 0.935 120.864 120.200 -0.451 0.000 2.448 121 E HA -0.218 4.132 4.350 -0.000 0.000 0.203 121 E C 1.262 177.567 176.600 -0.492 0.000 1.046 121 E CA 1.334 57.278 56.400 -0.759 0.000 0.871 121 E CB -0.544 29.019 29.700 -0.229 0.000 0.790 121 E HN 0.639 nan 8.360 nan 0.000 0.545 122 D N -0.627 119.622 120.400 -0.253 0.000 2.271 122 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 122 D C 1.061 177.348 176.300 -0.023 0.000 0.967 122 D CA 0.244 54.198 54.000 -0.076 0.000 0.867 122 D CB 0.082 40.866 40.800 -0.027 0.000 0.960 122 D HN 0.096 nan 8.370 nan 0.000 0.509 123 L N -0.216 120.963 121.223 -0.072 0.000 2.362 123 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 123 L C 1.731 178.679 176.870 0.131 0.000 1.134 123 L CA 0.833 55.721 54.840 0.080 0.000 0.807 123 L CB -0.686 41.416 42.059 0.072 0.000 0.927 123 L HN 0.096 nan 8.230 nan 0.000 0.447 124 F N -0.203 119.794 119.950 0.078 0.000 2.115 124 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 124 F C 2.115 177.947 175.800 0.053 0.000 1.092 124 F CA 0.914 58.946 58.000 0.054 0.000 1.245 124 F CB -0.356 38.669 39.000 0.042 0.000 0.995 124 F HN 0.242 nan 8.300 nan 0.000 0.481 125 G N -0.922 108.031 108.800 0.255 0.000 3.393 125 G HA2 0.453 4.413 3.960 -0.000 0.000 0.255 125 G HA3 0.453 4.413 3.960 -0.000 0.000 0.255 125 G C -0.055 174.926 174.900 0.134 0.000 1.097 125 G CA 0.236 45.432 45.100 0.160 0.000 0.780 125 G HN 0.314 nan 8.290 nan 0.000 0.540 126 A N 0.627 123.547 122.820 0.166 0.000 2.363 126 A HA 0.497 4.817 4.320 -0.000 0.000 0.270 126 A C -0.119 177.591 177.584 0.211 0.000 1.121 126 A CA -0.635 51.526 52.037 0.205 0.000 0.800 126 A CB 0.222 19.425 19.000 0.339 0.000 1.052 126 A HN 0.226 nan 8.150 nan 0.000 0.493 127 N N 2.473 121.283 118.700 0.183 0.000 2.671 127 N HA 0.290 5.030 4.740 -0.000 0.000 0.274 127 N C -0.215 175.367 175.510 0.121 0.000 1.188 127 N CA -0.254 52.866 53.050 0.117 0.000 1.065 127 N CB -0.129 38.393 38.487 0.059 0.000 1.415 127 N HN 0.491 nan 8.380 nan 0.000 0.511 128 L N 1.384 122.636 121.223 0.047 0.000 2.456 128 L HA -0.011 4.329 4.340 -0.000 0.000 0.266 128 L C 1.115 177.955 176.870 -0.051 0.000 1.258 128 L CA 0.530 55.304 54.840 -0.110 0.000 0.823 128 L CB -0.467 41.512 42.059 -0.132 0.000 1.100 128 L HN 0.633 nan 8.230 nan 0.000 0.531 129 N N -1.544 117.145 118.700 -0.018 0.000 2.828 129 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 129 N C 1.196 176.599 175.510 -0.178 0.000 1.044 129 N CA 1.217 54.211 53.050 -0.094 0.000 0.851 129 N CB -1.124 37.296 38.487 -0.112 0.000 1.136 129 N HN 0.567 nan 8.380 nan 0.000 0.572 130 R N -0.472 119.861 120.500 -0.279 0.000 2.249 130 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 130 R C -0.232 175.714 176.300 -0.590 0.000 1.121 130 R CA 1.333 57.141 56.100 -0.486 0.000 0.997 130 R CB 0.079 29.973 30.300 -0.677 0.000 0.867 130 R HN 0.409 nan 8.270 nan 0.000 0.465 131 Y N 0.000 120.353 120.300 0.088 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 131 Y CB 0.000 38.533 38.460 0.122 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758