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_2 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 0.000 176.454 176.519 -0.109 0.000 1.175 24 W CA 0.000 57.310 57.345 -0.059 0.000 1.226 24 W CB 0.000 29.438 29.460 -0.038 0.000 1.126 25 A N -1.526 121.290 122.820 -0.007 0.000 3.137 25 A HA 0.240 4.560 4.320 0.000 0.000 0.192 25 A C -1.248 176.060 177.584 -0.461 0.000 1.546 25 A CA 0.376 52.252 52.037 -0.268 0.000 1.366 25 A CB 0.015 18.887 19.000 -0.213 0.000 1.113 25 A HN 0.100 nan 8.150 nan 0.000 0.391 26 Y N 1.268 121.598 120.300 0.050 0.000 2.492 26 Y HA 0.608 5.158 4.550 0.000 0.000 0.346 26 Y C -2.261 173.640 175.900 0.001 0.000 0.997 26 Y CA -2.680 55.419 58.100 -0.002 0.000 1.025 26 Y CB 1.032 39.516 38.460 0.040 0.000 1.263 26 Y HN 0.251 nan 8.280 nan 0.000 0.454 27 P HA 0.050 nan 4.420 nan 0.000 0.271 27 P C -0.541 176.776 177.300 0.028 0.000 1.238 27 P CA -0.046 63.079 63.100 0.042 0.000 0.794 27 P CB 0.836 32.539 31.700 0.005 0.000 0.959 28 c N 1.335 119.880 118.600 -0.092 0.000 2.878 28 c HA 0.237 4.807 4.570 0.000 0.000 0.313 28 c C 1.312 175.290 174.090 -0.188 0.000 1.397 28 c CA -0.826 55.402 56.329 -0.168 0.000 1.636 28 c CB -1.926 40.304 42.510 -0.467 0.000 2.075 28 c HN 0.703 nan 8.230 nan 0.000 0.518 29 c N 0.464 119.057 118.600 -0.013 0.000 2.741 29 c HA 0.319 4.889 4.570 0.000 0.000 0.403 29 c C 0.516 174.716 174.090 0.183 0.000 1.282 29 c CA 0.005 56.368 56.329 0.057 0.000 2.053 29 c CB -0.620 41.922 42.510 0.054 0.000 2.731 29 c HN 0.786 nan 8.230 nan 0.000 0.680 30 H N 0.535 119.671 119.070 0.109 0.000 2.479 30 H HA 0.640 5.196 4.556 0.000 0.000 0.335 30 H C -0.107 175.254 175.328 0.055 0.000 1.142 30 H CA -0.201 55.930 56.048 0.139 0.000 1.234 30 H CB 1.264 31.115 29.762 0.149 0.000 1.503 30 H HN 0.793 nan 8.280 nan 0.000 0.510 31 V N 2.042 121.593 119.914 -0.606 0.000 2.973 31 V HA 0.707 4.827 4.120 0.000 0.000 0.314 31 V C -0.342 175.490 176.094 -0.438 0.000 1.066 31 V CA -0.448 61.607 62.300 -0.409 0.000 1.021 31 V CB 1.457 33.106 31.823 -0.290 0.000 1.076 31 V HN 1.046 nan 8.190 nan 0.000 0.462 32 T N -0.411 114.017 114.554 -0.210 0.000 4.252 32 T HA 0.192 4.542 4.350 0.000 0.000 0.395 32 T C -0.842 173.805 174.700 -0.088 0.000 1.131 32 T CA -0.770 61.253 62.100 -0.128 0.000 1.087 32 T CB 0.554 69.383 68.868 -0.065 0.000 1.218 32 T HN 0.702 nan 8.240 nan 0.000 0.470 33 Q N 1.670 121.423 119.800 -0.078 0.000 2.348 33 Q HA 0.026 4.366 4.340 0.000 0.000 0.331 33 Q C 0.233 176.195 176.000 -0.063 0.000 1.099 33 Q CA 0.268 56.032 55.803 -0.066 0.000 1.021 33 Q CB 0.566 29.272 28.738 -0.054 0.000 1.166 33 Q HN 0.666 nan 8.270 nan 0.000 0.393 34 L N 4.814 125.996 121.223 -0.068 0.000 2.652 34 L HA -0.054 4.286 4.340 0.000 0.000 0.284 34 L C 0.343 177.166 176.870 -0.078 0.000 1.204 34 L CA 0.523 55.312 54.840 -0.084 0.000 1.105 34 L CB -0.196 41.809 42.059 -0.091 0.000 1.393 34 L HN 0.278 nan 8.230 nan 0.000 0.452 35 R N 2.825 123.284 120.500 -0.069 0.000 2.486 35 R HA 0.563 4.903 4.340 0.000 0.000 0.286 35 R C 1.087 177.352 176.300 -0.059 0.000 0.999 35 R CA 0.072 56.139 56.100 -0.055 0.000 0.993 35 R CB 1.150 31.426 30.300 -0.040 0.000 1.084 35 R HN 0.568 nan 8.270 nan 0.000 0.487 36 A N 0.691 123.484 122.820 -0.046 0.000 2.790 36 A HA -0.281 4.039 4.320 0.000 0.000 0.277 36 A C 0.248 177.799 177.584 -0.055 0.000 1.435 36 A CA 1.756 53.769 52.037 -0.039 0.000 0.877 36 A CB -1.565 17.417 19.000 -0.031 0.000 1.007 36 A HN 0.763 nan 8.150 nan 0.000 0.613 37 Q N -2.246 117.503 119.800 -0.086 0.000 3.093 37 Q HA 0.554 4.894 4.340 0.000 0.000 0.330 37 Q C 0.357 176.286 176.000 -0.118 0.000 0.947 37 Q CA -0.297 55.418 55.803 -0.146 0.000 0.801 37 Q CB 0.991 29.563 28.738 -0.278 0.000 1.470 37 Q HN 0.896 nan 8.270 nan 0.000 0.498 38 H N -0.815 118.245 119.070 -0.017 0.000 2.277 38 H HA 0.573 5.129 4.556 0.000 0.000 0.301 38 H C -0.357 174.955 175.328 -0.027 0.000 1.655 38 H CA -0.668 55.368 56.048 -0.020 0.000 1.483 38 H CB -0.070 29.680 29.762 -0.019 0.000 1.741 38 H HN 0.447 nan 8.280 nan 0.000 0.712 39 L N -1.880 119.538 121.223 0.324 0.000 2.362 39 L HA 0.411 4.751 4.340 0.000 0.000 0.271 39 L C -0.644 176.373 176.870 0.245 0.000 1.002 39 L CA -1.107 53.839 54.840 0.176 0.000 0.818 39 L CB 1.689 43.779 42.059 0.051 0.000 1.298 39 L HN 0.581 nan 8.230 nan 0.000 0.420 40 L N 3.895 125.196 121.223 0.131 0.000 2.574 40 L HA 0.264 4.604 4.340 0.000 0.000 0.281 40 L C 0.919 177.786 176.870 -0.004 0.000 1.212 40 L CA -0.111 54.778 54.840 0.082 0.000 1.082 40 L CB 0.171 42.249 42.059 0.032 0.000 1.362 40 L HN 1.015 nan 8.230 nan 0.000 0.451 41 A N 3.484 126.293 122.820 -0.018 0.000 2.561 41 A HA -0.054 4.266 4.320 0.000 0.000 0.234 41 A C 1.207 178.751 177.584 -0.066 0.000 1.055 41 A CA -0.167 51.838 52.037 -0.053 0.000 0.756 41 A CB 0.417 19.382 19.000 -0.058 0.000 0.986 41 A HN 0.756 nan 8.150 nan 0.000 0.505 42 L N 1.424 122.590 121.223 -0.095 0.000 2.265 42 L HA -0.135 4.205 4.340 0.000 0.000 0.215 42 L C 2.045 178.891 176.870 -0.041 0.000 1.117 42 L CA 2.372 57.152 54.840 -0.100 0.000 0.782 42 L CB -0.768 41.200 42.059 -0.151 0.000 0.914 42 L HN 1.084 nan 8.230 nan 0.000 0.441 43 E N -0.190 119.988 120.200 -0.037 0.000 2.153 43 E HA -0.228 4.122 4.350 0.000 0.000 0.194 43 E C 1.679 178.267 176.600 -0.020 0.000 0.988 43 E CA 1.315 57.701 56.400 -0.022 0.000 0.811 43 E CB 0.205 29.888 29.700 -0.028 0.000 0.746 43 E HN 0.531 nan 8.360 nan 0.000 0.466 44 N N 0.201 118.884 118.700 -0.029 0.000 2.207 44 N HA -0.054 4.686 4.740 0.000 0.000 0.182 44 N C 0.307 175.811 175.510 -0.010 0.000 1.020 44 N CA 0.414 53.450 53.050 -0.023 0.000 0.858 44 N CB -0.117 38.352 38.487 -0.030 0.000 0.991 44 N HN 0.108 nan 8.380 nan 0.000 0.427 45 I N 1.262 121.826 120.570 -0.009 0.000 2.710 45 I HA -0.126 4.044 4.170 0.000 0.000 0.286 45 I C 1.328 177.450 176.117 0.008 0.000 1.181 45 I CA 0.594 61.894 61.300 0.000 0.000 1.430 45 I CB 0.752 38.754 38.000 0.005 0.000 1.367 45 I HN 0.122 nan 8.210 nan 0.000 0.577 46 S N 1.986 117.683 115.700 -0.006 0.000 2.820 46 S HA 0.359 4.830 4.470 0.000 0.000 0.265 46 S C -0.134 174.433 174.600 -0.054 0.000 1.043 46 S CA -0.487 57.706 58.200 -0.012 0.000 1.245 46 S CB 0.343 63.537 63.200 -0.009 0.000 1.187 46 S HN 0.590 nan 8.310 nan 0.000 0.673 47 D N 0.907 121.250 120.400 -0.094 0.000 2.990 47 D HA 0.489 5.129 4.640 0.000 0.000 0.227 47 D C -1.504 174.609 176.300 -0.312 0.000 1.249 47 D CA -0.180 53.674 54.000 -0.243 0.000 0.891 47 D CB 2.182 42.828 40.800 -0.257 0.000 1.647 47 D HN 0.240 nan 8.370 nan 0.000 0.530 48 I N 2.474 122.773 120.570 -0.451 0.000 2.500 48 I HA 0.212 4.382 4.170 0.000 0.000 0.286 48 I C -1.240 174.581 176.117 -0.493 0.000 1.063 48 I CA -0.715 60.376 61.300 -0.348 0.000 1.062 48 I CB 1.392 39.315 38.000 -0.129 0.000 1.223 48 I HN 0.171 nan 8.210 nan 0.000 0.435 49 Y N 6.299 126.473 120.300 -0.210 0.000 2.326 49 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 49 Y C 0.029 175.786 175.900 -0.238 0.000 1.023 49 Y CA -0.511 57.342 58.100 -0.412 0.000 1.143 49 Y CB 1.104 39.119 38.460 -0.742 0.000 1.183 49 Y HN 0.300 nan 8.280 nan 0.000 0.485 50 L N 3.998 125.224 121.223 0.005 0.000 2.322 50 L HA 0.778 5.118 4.340 0.000 0.000 0.269 50 L C -0.162 176.865 176.870 0.263 0.000 1.012 50 L CA -1.427 53.489 54.840 0.126 0.000 0.815 50 L CB 1.708 43.843 42.059 0.127 0.000 1.295 50 L HN 0.438 nan 8.230 nan 0.000 0.438 51 V N -1.737 118.354 119.914 0.296 0.000 3.193 51 V HA 0.752 4.872 4.120 0.000 0.000 0.320 51 V C 0.144 176.472 176.094 0.390 0.000 1.112 51 V CA -0.643 61.870 62.300 0.355 0.000 1.026 51 V CB 1.562 33.585 31.823 0.333 0.000 1.128 51 V HN 0.874 nan 8.190 nan 0.000 0.452 52 S N 0.463 116.327 115.700 0.274 0.000 2.722 52 S HA 0.317 4.787 4.470 0.000 0.000 0.292 52 S C 0.599 175.155 174.600 -0.073 0.000 1.135 52 S CA -0.180 58.071 58.200 0.086 0.000 1.003 52 S CB 1.067 64.274 63.200 0.012 0.000 1.067 52 S HN 1.109 nan 8.310 nan 0.000 0.546 53 N N 0.342 118.764 118.700 -0.463 0.000 2.523 53 N HA -0.096 4.644 4.740 0.000 0.000 0.208 53 N C 0.546 175.905 175.510 -0.253 0.000 1.313 53 N CA 0.426 53.089 53.050 -0.646 0.000 0.853 53 N CB -0.560 37.493 38.487 -0.723 0.000 1.090 53 N HN 0.936 nan 8.380 nan 0.000 0.463 54 Q N -3.499 116.222 119.800 -0.131 0.000 1.687 54 Q HA -0.032 4.308 4.340 0.000 0.000 0.173 54 Q C 1.045 177.000 176.000 -0.075 0.000 0.704 54 Q CA 0.177 55.910 55.803 -0.117 0.000 0.762 54 Q CB -0.619 28.014 28.738 -0.175 0.000 1.202 54 Q HN 0.039 nan 8.270 nan 0.000 0.384 55 T N 0.563 115.110 114.554 -0.012 0.000 2.502 55 T HA -0.178 4.172 4.350 0.000 0.000 0.258 55 T C 1.700 176.446 174.700 0.078 0.000 1.146 55 T CA 2.257 64.385 62.100 0.046 0.000 1.208 55 T CB -0.563 68.387 68.868 0.137 0.000 0.864 55 T HN 0.526 nan 8.240 nan 0.000 0.402 56 c N 0.772 119.453 118.600 0.134 0.000 7.308 56 c HA 0.275 4.845 4.570 0.000 0.000 0.282 56 c C 1.319 175.462 174.090 0.088 0.000 1.251 56 c CA 0.794 57.226 56.329 0.173 0.000 1.960 56 c CB -0.769 41.919 42.510 0.296 0.000 1.904 56 c HN 0.864 nan 8.230 nan 0.000 0.355 57 D N -1.726 118.653 120.400 -0.036 0.000 3.285 57 D HA 0.335 4.975 4.640 0.000 0.000 0.273 57 D C 0.551 176.518 176.300 -0.554 0.000 1.295 57 D CA 0.836 54.653 54.000 -0.305 0.000 0.762 57 D CB -0.281 40.274 40.800 -0.409 0.000 1.379 57 D HN 0.729 nan 8.370 nan 0.000 0.612 58 G N 0.724 109.422 108.800 -0.170 0.000 2.284 58 G HA2 -0.328 3.632 3.960 0.000 0.000 0.261 58 G HA3 -0.328 3.632 3.960 0.000 0.000 0.261 58 G C 0.236 175.288 174.900 0.253 0.000 0.997 58 G CA 0.348 45.450 45.100 0.002 0.000 0.621 58 G HN 0.360 nan 8.290 nan 0.000 0.534 59 F N 2.210 122.279 119.950 0.199 0.000 2.502 59 F HA 0.553 5.081 4.527 0.000 0.000 0.371 59 F C 1.182 176.959 175.800 -0.039 0.000 1.083 59 F CA -0.745 57.303 58.000 0.080 0.000 1.174 59 F CB 1.200 40.268 39.000 0.114 0.000 1.096 59 F HN 0.050 nan 8.300 nan 0.000 0.545 60 S N 6.050 121.564 115.700 -0.310 0.000 2.700 60 S HA 0.446 4.916 4.470 0.000 0.000 0.321 60 S C -0.316 174.131 174.600 -0.255 0.000 1.161 60 S CA -0.489 57.162 58.200 -0.916 0.000 1.078 60 S CB -0.853 61.441 63.200 -1.509 0.000 1.302 60 S HN 0.502 nan 8.310 nan 0.000 0.540 61 L N 3.677 124.886 121.223 -0.023 0.000 2.334 61 L HA 0.895 5.235 4.340 0.000 0.000 0.270 61 L C 0.151 177.058 176.870 0.061 0.000 1.018 61 L CA -0.822 54.047 54.840 0.048 0.000 0.811 61 L CB 1.818 43.962 42.059 0.141 0.000 1.271 61 L HN 0.633 nan 8.230 nan 0.000 0.443 62 A N 0.810 123.660 122.820 0.049 0.000 2.539 62 A HA 0.812 5.132 4.320 0.000 0.000 0.296 62 A C -1.121 176.493 177.584 0.051 0.000 1.073 62 A CA -0.479 51.590 52.037 0.054 0.000 0.700 62 A CB 1.896 20.928 19.000 0.053 0.000 1.296 62 A HN 0.533 nan 8.150 nan 0.000 0.405 63 S N 0.968 116.706 115.700 0.063 0.000 2.498 63 S HA 0.544 5.014 4.470 0.000 0.000 0.317 63 S C -0.731 173.907 174.600 0.064 0.000 1.090 63 S CA -0.380 57.871 58.200 0.085 0.000 1.089 63 S CB 0.746 64.036 63.200 0.149 0.000 0.997 63 S HN 0.517 nan 8.310 nan 0.000 0.470 64 L N 3.884 125.133 121.223 0.043 0.000 2.270 64 L HA 0.410 4.750 4.340 0.000 0.000 0.286 64 L C -0.476 176.414 176.870 0.034 0.000 1.059 64 L CA -0.591 54.261 54.840 0.020 0.000 0.839 64 L CB 0.196 42.261 42.059 0.010 0.000 1.221 64 L HN 0.482 nan 8.230 nan 0.000 0.431 65 N N 1.835 120.549 118.700 0.023 0.000 2.419 65 N HA 0.460 5.200 4.740 0.000 0.000 0.277 65 N C -0.784 174.737 175.510 0.018 0.000 1.006 65 N CA -0.311 52.768 53.050 0.049 0.000 0.923 65 N CB 1.851 40.406 38.487 0.113 0.000 1.140 65 N HN 0.494 nan 8.380 nan 0.000 0.488 66 S N 1.048 116.765 115.700 0.028 0.000 2.677 66 S HA 0.543 5.013 4.470 0.000 0.000 0.283 66 S C -3.082 171.531 174.600 0.021 0.000 1.159 66 S CA -1.378 56.833 58.200 0.017 0.000 1.001 66 S CB 2.346 65.554 63.200 0.013 0.000 1.032 66 S HN 0.256 nan 8.310 nan 0.000 0.487 67 P HA 0.217 nan 4.420 nan 0.000 0.271 67 P C -0.714 176.593 177.300 0.012 0.000 1.216 67 P CA -0.287 62.824 63.100 0.018 0.000 0.771 67 P CB 0.799 32.509 31.700 0.015 0.000 0.864 68 K N 3.072 123.481 120.400 0.014 0.000 2.132 68 K HA 0.181 4.501 4.320 0.000 0.000 0.241 68 K C 0.827 177.431 176.600 0.007 0.000 1.000 68 K CA -0.400 55.893 56.287 0.010 0.000 0.911 68 K CB 0.749 33.258 32.500 0.015 0.000 1.093 68 K HN 0.565 nan 8.250 nan 0.000 0.460 69 N N -1.031 117.671 118.700 0.003 0.000 1.742 69 N HA -0.322 4.418 4.740 0.000 0.000 0.162 69 N C 0.838 176.348 175.510 0.001 0.000 0.678 69 N CA 1.274 54.325 53.050 0.002 0.000 1.210 69 N CB -1.423 37.067 38.487 0.005 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.448 108.353 108.800 0.003 0.000 2.571 70 G HA2 0.400 4.360 3.960 0.000 0.000 0.225 70 G HA3 0.400 4.360 3.960 0.000 0.000 0.225 70 G C 0.452 175.355 174.900 0.004 0.000 1.731 70 G CA 0.975 46.076 45.100 0.002 0.000 0.858 70 G HN 0.691 nan 8.290 nan 0.000 0.611 71 S N -0.068 115.635 115.700 0.006 0.000 2.561 71 S HA 0.310 4.780 4.470 0.000 0.000 0.282 71 S C 0.180 174.787 174.600 0.011 0.000 1.123 71 S CA -0.661 57.544 58.200 0.008 0.000 1.011 71 S CB 0.339 63.543 63.200 0.008 0.000 1.244 71 S HN 0.138 nan 8.310 nan 0.000 0.503 72 N N 2.055 120.763 118.700 0.014 0.000 3.027 72 N HA 0.044 4.784 4.740 0.000 0.000 0.309 72 N C 0.660 176.180 175.510 0.018 0.000 1.222 72 N CA 0.159 53.221 53.050 0.019 0.000 1.187 72 N CB 0.076 38.577 38.487 0.024 0.000 1.458 72 N HN 0.657 nan 8.380 nan 0.000 0.535 73 Q N 0.521 120.330 119.800 0.015 0.000 2.225 73 Q HA 0.092 4.432 4.340 0.000 0.000 0.193 73 Q C -0.281 175.729 176.000 0.016 0.000 0.990 73 Q CA 0.387 56.198 55.803 0.014 0.000 0.841 73 Q CB 0.309 29.053 28.738 0.011 0.000 0.941 73 Q HN 0.299 nan 8.270 nan 0.000 0.516 74 L N 2.249 123.482 121.223 0.016 0.000 2.318 74 L HA 0.407 4.747 4.340 0.000 0.000 0.277 74 L C -1.459 175.425 176.870 0.023 0.000 1.008 74 L CA -0.527 54.325 54.840 0.018 0.000 0.846 74 L CB 1.736 43.804 42.059 0.016 0.000 1.220 74 L HN -0.017 nan 8.230 nan 0.000 0.423 75 V N 6.086 126.016 119.914 0.028 0.000 2.432 75 V HA 0.364 4.484 4.120 0.000 0.000 0.275 75 V C 0.370 176.485 176.094 0.037 0.000 1.043 75 V CA -0.606 61.715 62.300 0.035 0.000 0.925 75 V CB 1.305 33.156 31.823 0.047 0.000 0.985 75 V HN 0.468 nan 8.190 nan 0.000 0.466 76 I N 4.074 124.666 120.570 0.037 0.000 2.371 76 I HA 0.299 4.469 4.170 0.000 0.000 0.290 76 I C 0.450 176.593 176.117 0.044 0.000 1.028 76 I CA 0.629 61.951 61.300 0.038 0.000 1.345 76 I CB 1.401 39.424 38.000 0.038 0.000 1.407 76 I HN 0.662 nan 8.210 nan 0.000 0.501 77 S N 8.083 123.809 115.700 0.044 0.000 2.774 77 S HA 0.600 5.070 4.470 0.000 0.000 0.297 77 S C -0.424 174.201 174.600 0.041 0.000 1.143 77 S CA -0.836 57.396 58.200 0.052 0.000 1.090 77 S CB 0.547 63.784 63.200 0.062 0.000 1.019 77 S HN 0.728 nan 8.310 nan 0.000 0.482 78 R N 1.940 122.461 120.500 0.035 0.000 2.854 78 R HA 0.741 5.081 4.340 0.000 0.000 0.271 78 R C -0.661 175.650 176.300 0.019 0.000 0.996 78 R CA -0.773 55.341 56.100 0.023 0.000 0.961 78 R CB 0.538 30.844 30.300 0.010 0.000 1.182 78 R HN 0.446 nan 8.270 nan 0.000 0.479 79 c N 1.234 119.840 118.600 0.010 0.000 2.539 79 c HA 0.783 5.353 4.570 0.000 0.000 0.392 79 c C 0.269 174.346 174.090 -0.022 0.000 1.269 79 c CA 0.401 56.731 56.329 0.002 0.000 2.250 79 c CB 0.309 42.818 42.510 -0.000 0.000 2.584 79 c HN 0.866 nan 8.230 nan 0.000 0.589 80 A N 3.752 126.561 122.820 -0.019 0.000 2.532 80 A HA 0.605 4.925 4.320 0.000 0.000 0.290 80 A C -0.757 176.805 177.584 -0.036 0.000 1.143 80 A CA -0.510 51.507 52.037 -0.033 0.000 0.728 80 A CB 0.797 19.785 19.000 -0.020 0.000 1.317 80 A HN 0.819 nan 8.150 nan 0.000 0.414 81 N N 0.511 119.184 118.700 -0.045 0.000 2.406 81 N HA 0.216 4.956 4.740 0.000 0.000 0.251 81 N C 1.244 176.740 175.510 -0.024 0.000 1.069 81 N CA 0.726 53.746 53.050 -0.050 0.000 0.947 81 N CB 1.405 39.859 38.487 -0.056 0.000 1.111 81 N HN 0.755 nan 8.380 nan 0.000 0.497 82 G N 4.393 113.166 108.800 -0.044 0.000 2.628 82 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 82 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 82 G C 1.592 176.497 174.900 0.009 0.000 1.240 82 G CA 0.799 45.877 45.100 -0.036 0.000 0.792 82 G HN 0.633 nan 8.290 nan 0.000 0.593 83 L N 0.396 121.594 121.223 -0.043 0.000 2.010 83 L HA -0.232 4.108 4.340 0.000 0.000 0.219 83 L C 2.854 179.826 176.870 0.170 0.000 1.077 83 L CA 1.622 56.544 54.840 0.137 0.000 0.773 83 L CB -0.604 41.510 42.059 0.091 0.000 0.892 83 L HN 0.230 nan 8.230 nan 0.000 0.436 84 N N -0.281 118.469 118.700 0.085 0.000 2.069 84 N HA -0.152 4.588 4.740 0.000 0.000 0.191 84 N C 1.873 177.435 175.510 0.086 0.000 1.031 84 N CA 1.614 54.702 53.050 0.064 0.000 0.852 84 N CB -0.311 38.186 38.487 0.016 0.000 1.018 84 N HN 0.138 nan 8.380 nan 0.000 0.423 85 V N 1.386 121.359 119.914 0.098 0.000 2.233 85 V HA -0.198 3.923 4.120 0.000 0.000 0.247 85 V C 2.580 178.888 176.094 0.358 0.000 1.050 85 V CA 1.353 63.766 62.300 0.188 0.000 1.010 85 V CB -0.688 31.253 31.823 0.197 0.000 0.637 85 V HN 0.052 nan 8.190 nan 0.000 0.444 86 V N 1.132 121.212 119.914 0.277 0.000 2.324 86 V HA -0.291 3.829 4.120 0.000 0.000 0.250 86 V C 2.784 178.940 176.094 0.102 0.000 1.060 86 V CA 2.476 64.928 62.300 0.254 0.000 1.042 86 V CB -1.065 30.895 31.823 0.228 0.000 0.650 86 V HN 0.793 nan 8.190 nan 0.000 0.450 87 S N 0.467 116.137 115.700 -0.051 0.000 2.359 87 S HA -0.294 4.176 4.470 0.000 0.000 0.224 87 S C 1.966 176.526 174.600 -0.066 0.000 1.035 87 S CA 1.833 59.894 58.200 -0.233 0.000 1.018 87 S CB -0.905 62.170 63.200 -0.207 0.000 0.876 87 S HN 0.573 nan 8.310 nan 0.000 0.448 88 F N 2.112 121.995 119.950 -0.112 0.000 2.025 88 F HA -0.095 4.432 4.527 0.000 0.000 0.297 88 F C 1.829 177.521 175.800 -0.181 0.000 1.132 88 F CA 1.617 59.509 58.000 -0.180 0.000 1.191 88 F CB -0.933 37.900 39.000 -0.279 0.000 0.963 88 F HN 0.192 nan 8.300 nan 0.000 0.481 89 F N 0.835 120.654 119.950 -0.218 0.000 2.095 89 F HA -0.225 4.303 4.527 0.000 0.000 0.298 89 F C 2.449 178.090 175.800 -0.265 0.000 1.104 89 F CA 1.928 59.739 58.000 -0.313 0.000 1.232 89 F CB -0.981 38.004 39.000 -0.026 0.000 0.987 89 F HN 0.012 nan 8.300 nan 0.000 0.475 90 I N -0.961 119.613 120.570 0.006 0.000 2.248 90 I HA -0.358 3.812 4.170 0.000 0.000 0.248 90 I C 2.376 178.422 176.117 -0.117 0.000 1.107 90 I CA 1.392 62.657 61.300 -0.058 0.000 1.373 90 I CB -0.590 37.339 38.000 -0.118 0.000 1.055 90 I HN 0.075 nan 8.210 nan 0.000 0.418 91 S N 0.756 116.345 115.700 -0.185 0.000 2.345 91 S HA -0.084 4.386 4.470 0.000 0.000 0.220 91 S C 2.029 176.501 174.600 -0.214 0.000 1.031 91 S CA 1.089 59.177 58.200 -0.187 0.000 0.996 91 S CB -0.222 62.862 63.200 -0.193 0.000 0.882 91 S HN 0.321 nan 8.310 nan 0.000 0.445 92 I N 1.650 122.006 120.570 -0.357 0.000 2.208 92 I HA -0.221 3.949 4.170 0.000 0.000 0.245 92 I C 2.125 178.146 176.117 -0.159 0.000 1.097 92 I CA 1.232 62.344 61.300 -0.313 0.000 1.363 92 I CB -0.519 37.188 38.000 -0.488 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.450 121.604 121.223 -0.115 0.000 2.012 93 L HA -0.254 4.086 4.340 0.000 0.000 0.210 93 L C 2.589 179.430 176.870 -0.048 0.000 1.073 93 L CA 1.722 56.532 54.840 -0.050 0.000 0.748 93 L CB -0.648 41.401 42.059 -0.018 0.000 0.891 93 L HN 0.206 nan 8.230 nan 0.000 0.431 94 K N -0.026 120.340 120.400 -0.057 0.000 2.057 94 K HA -0.151 4.169 4.320 0.000 0.000 0.207 94 K C 2.123 178.696 176.600 -0.045 0.000 1.049 94 K CA 1.198 57.459 56.287 -0.044 0.000 0.931 94 K CB -0.130 32.342 32.500 -0.046 0.000 0.714 94 K HN 0.185 nan 8.250 nan 0.000 0.440 95 R N 0.489 120.951 120.500 -0.063 0.000 2.328 95 R HA -0.026 4.314 4.340 0.000 0.000 0.207 95 R C 0.705 176.979 176.300 -0.044 0.000 1.056 95 R CA 1.196 57.262 56.100 -0.056 0.000 1.016 95 R CB 0.154 30.409 30.300 -0.075 0.000 0.872 95 R HN 0.145 nan 8.270 nan 0.000 0.471 96 S N -2.306 113.370 115.700 -0.041 0.000 3.025 96 S HA 0.111 4.581 4.470 0.000 0.000 0.251 96 S C 0.775 175.363 174.600 -0.019 0.000 0.954 96 S CA -0.554 57.629 58.200 -0.028 0.000 1.092 96 S CB 0.952 64.133 63.200 -0.031 0.000 1.079 96 S HN 0.024 nan 8.310 nan 0.000 0.543 97 S N 2.719 118.409 115.700 -0.017 0.000 2.400 97 S HA -0.155 4.315 4.470 0.000 0.000 0.232 97 S C 2.042 176.639 174.600 -0.006 0.000 1.025 97 S CA 1.899 60.093 58.200 -0.010 0.000 0.993 97 S CB -0.588 62.606 63.200 -0.010 0.000 0.808 97 S HN 0.877 nan 8.310 nan 0.000 0.478 98 S N 0.166 115.861 115.700 -0.007 0.000 2.547 98 S HA 0.266 4.736 4.470 0.000 0.000 0.235 98 S C 0.890 175.488 174.600 -0.003 0.000 0.980 98 S CA 0.576 58.773 58.200 -0.005 0.000 0.941 98 S CB -0.181 63.016 63.200 -0.006 0.000 0.763 98 S HN 0.639 nan 8.310 nan 0.000 0.532 99 A N 0.601 123.419 122.820 -0.003 0.000 2.795 99 A HA 0.626 4.947 4.320 0.000 0.000 0.282 99 A C -0.460 177.126 177.584 0.003 0.000 0.964 99 A CA -0.770 51.267 52.037 -0.000 0.000 1.045 99 A CB -0.118 18.880 19.000 -0.003 0.000 1.174 99 A HN 0.648 nan 8.150 nan 0.000 0.493 100 L N -3.817 117.409 121.223 0.006 0.000 2.592 100 L HA 0.887 5.227 4.340 0.000 0.000 0.258 100 L C -0.677 176.203 176.870 0.016 0.000 0.926 100 L CA -0.376 54.471 54.840 0.013 0.000 0.885 100 L CB 0.897 42.964 42.059 0.013 0.000 1.380 100 L HN -0.040 nan 8.230 nan 0.000 0.415 101 T N -0.519 114.050 114.554 0.025 0.000 2.696 101 T HA 0.935 5.285 4.350 0.000 0.000 0.291 101 T C 0.329 175.058 174.700 0.049 0.000 1.095 101 T CA -0.065 62.052 62.100 0.028 0.000 1.026 101 T CB 1.478 70.359 68.868 0.022 0.000 1.390 101 T HN 1.692 nan 8.240 nan 0.000 0.513 102 G N 0.587 109.417 108.800 0.050 0.000 2.527 102 G HA2 -0.307 3.653 3.960 0.000 0.000 0.268 102 G HA3 -0.307 3.653 3.960 0.000 0.000 0.268 102 G C 0.454 175.408 174.900 0.091 0.000 1.175 102 G CA 1.024 46.179 45.100 0.091 0.000 0.962 102 G HN 0.882 nan 8.290 nan 0.000 0.560 103 H N 0.227 119.298 119.070 0.002 0.000 2.352 103 H HA 0.074 4.630 4.556 0.000 0.000 0.299 103 H C 2.474 177.801 175.328 -0.001 0.000 1.097 103 H CA 1.646 57.695 56.048 0.000 0.000 1.311 103 H CB -0.330 29.431 29.762 -0.001 0.000 1.377 103 H HN 0.310 nan 8.280 nan 0.000 0.504 104 L N 0.518 121.822 121.223 0.134 0.000 2.834 104 L HA -0.056 4.284 4.340 0.000 0.000 0.252 104 L C 2.048 178.942 176.870 0.040 0.000 1.152 104 L CA 0.654 55.535 54.840 0.069 0.000 0.898 104 L CB -0.103 41.986 42.059 0.050 0.000 1.078 104 L HN 0.268 nan 8.230 nan 0.000 0.439 105 R N -0.883 119.637 120.500 0.032 0.000 2.561 105 R HA 0.042 4.382 4.340 0.000 0.000 0.213 105 R C 1.603 177.904 176.300 0.002 0.000 0.885 105 R CA 0.101 56.209 56.100 0.013 0.000 1.002 105 R CB 0.447 30.753 30.300 0.010 0.000 1.432 105 R HN 0.252 nan 8.270 nan 0.000 0.651 106 E N 0.913 121.107 120.200 -0.010 0.000 2.170 106 E HA -0.104 4.246 4.350 0.000 0.000 0.191 106 E C 1.705 178.299 176.600 -0.011 0.000 0.981 106 E CA 0.671 57.054 56.400 -0.027 0.000 0.830 106 E CB 0.114 29.768 29.700 -0.076 0.000 0.775 106 E HN 0.107 nan 8.360 nan 0.000 0.470 107 L N 1.300 122.526 121.223 0.005 0.000 2.042 107 L HA -0.174 4.166 4.340 0.000 0.000 0.210 107 L C 2.080 178.960 176.870 0.017 0.000 1.076 107 L CA 1.430 56.280 54.840 0.016 0.000 0.749 107 L CB -0.466 41.611 42.059 0.029 0.000 0.893 107 L HN 0.143 nan 8.230 nan 0.000 0.432 108 L N -0.411 120.822 121.223 0.016 0.000 1.976 108 L HA -0.199 4.141 4.340 0.000 0.000 0.209 108 L C 2.654 179.538 176.870 0.024 0.000 1.071 108 L CA 2.694 57.545 54.840 0.018 0.000 0.746 108 L CB -1.266 40.799 42.059 0.010 0.000 0.890 108 L HN 0.611 nan 8.230 nan 0.000 0.432 109 T N -3.645 110.920 114.554 0.017 0.000 2.737 109 T HA -0.232 4.118 4.350 0.000 0.000 0.269 109 T C 1.728 176.445 174.700 0.029 0.000 1.040 109 T CA 1.961 64.073 62.100 0.021 0.000 1.142 109 T CB -1.545 67.328 68.868 0.010 0.000 0.861 109 T HN 0.621 nan 8.240 nan 0.000 0.456 110 T N -0.140 114.429 114.554 0.025 0.000 2.942 110 T HA 0.173 4.523 4.350 0.000 0.000 0.265 110 T C 1.841 176.574 174.700 0.054 0.000 1.062 110 T CA 0.350 62.468 62.100 0.031 0.000 1.139 110 T CB -0.515 68.364 68.868 0.020 0.000 0.883 110 T HN 0.186 nan 8.240 nan 0.000 0.468 111 L N 1.396 122.653 121.223 0.057 0.000 2.156 111 L HA 0.174 4.514 4.340 0.000 0.000 0.208 111 L C 2.493 179.441 176.870 0.129 0.000 1.095 111 L CA 1.520 56.410 54.840 0.083 0.000 0.770 111 L CB -0.619 41.474 42.059 0.057 0.000 0.914 111 L HN 0.303 nan 8.230 nan 0.000 0.439 112 E N -1.215 119.049 120.200 0.107 0.000 2.047 112 E HA -0.190 4.160 4.350 0.000 0.000 0.191 112 E C 1.931 178.635 176.600 0.175 0.000 0.987 112 E CA 1.769 58.258 56.400 0.148 0.000 0.799 112 E CB -0.224 29.533 29.700 0.096 0.000 0.752 112 E HN 0.610 nan 8.360 nan 0.000 0.449 113 T N 1.070 115.688 114.554 0.107 0.000 2.759 113 T HA -0.189 4.161 4.350 0.000 0.000 0.269 113 T C 1.973 176.720 174.700 0.078 0.000 1.042 113 T CA 1.054 63.197 62.100 0.073 0.000 1.140 113 T CB -0.324 68.566 68.868 0.037 0.000 0.864 113 T HN 0.050 nan 8.240 nan 0.000 0.455 114 L N 0.168 121.460 121.223 0.116 0.000 2.027 114 L HA 0.024 4.364 4.340 0.000 0.000 0.206 114 L C 2.352 179.372 176.870 0.250 0.000 1.074 114 L CA 1.578 56.499 54.840 0.136 0.000 0.745 114 L CB -1.207 40.962 42.059 0.183 0.000 0.898 114 L HN 0.247 nan 8.230 nan 0.000 0.433 115 Y N 0.760 121.166 120.300 0.177 0.000 2.193 115 Y HA -0.114 4.436 4.550 0.000 0.000 0.285 115 Y C 2.103 178.123 175.900 0.199 0.000 1.166 115 Y CA 1.666 59.898 58.100 0.220 0.000 1.181 115 Y CB -0.746 37.798 38.460 0.140 0.000 0.976 115 Y HN 0.252 nan 8.280 nan 0.000 0.520 116 G N -1.604 107.234 108.800 0.063 0.000 3.088 116 G HA2 -0.012 3.948 3.960 0.000 0.000 0.212 116 G HA3 -0.012 3.948 3.960 0.000 0.000 0.212 116 G C 1.432 176.290 174.900 -0.070 0.000 1.173 116 G CA 0.567 45.632 45.100 -0.058 0.000 0.779 116 G HN 0.489 nan 8.290 nan 0.000 0.540 117 S N -0.468 115.176 115.700 -0.093 0.000 2.486 117 S HA 0.318 4.788 4.470 0.000 0.000 0.220 117 S C 0.445 174.850 174.600 -0.325 0.000 1.011 117 S CA -0.462 57.599 58.200 -0.232 0.000 0.921 117 S CB -0.121 62.876 63.200 -0.339 0.000 0.785 117 S HN 0.023 nan 8.310 nan 0.000 0.517 118 F N 3.299 123.196 119.950 -0.088 0.000 2.375 118 F HA 0.540 5.067 4.527 0.000 0.000 0.333 118 F C 0.818 176.546 175.800 -0.119 0.000 1.104 118 F CA -0.644 57.305 58.000 -0.085 0.000 1.149 118 F CB 1.407 40.367 39.000 -0.067 0.000 1.190 118 F HN 0.138 nan 8.300 nan 0.000 0.533 119 S N 1.262 117.024 115.700 0.103 0.000 2.566 119 S HA 0.460 4.930 4.470 0.000 0.000 0.324 119 S C 0.201 174.785 174.600 -0.026 0.000 1.081 119 S CA -0.800 57.401 58.200 0.001 0.000 1.105 119 S CB 0.986 64.173 63.200 -0.023 0.000 0.981 119 S HN 0.359 nan 8.310 nan 0.000 0.464 120 V N 2.956 122.815 119.914 -0.091 0.000 2.244 120 V HA -0.151 3.969 4.120 0.000 0.000 0.244 120 V C 2.243 178.097 176.094 -0.400 0.000 1.042 120 V CA 1.975 64.165 62.300 -0.183 0.000 1.006 120 V CB -1.258 30.459 31.823 -0.178 0.000 0.641 120 V HN 0.889 nan 8.190 nan 0.000 0.446 121 E N 0.944 120.881 120.200 -0.439 0.000 2.448 121 E HA -0.221 4.129 4.350 0.000 0.000 0.203 121 E C 1.286 177.661 176.600 -0.375 0.000 1.046 121 E CA 1.363 57.365 56.400 -0.662 0.000 0.871 121 E CB -0.561 29.082 29.700 -0.095 0.000 0.790 121 E HN 0.645 nan 8.360 nan 0.000 0.545 122 D N -0.584 119.689 120.400 -0.213 0.000 2.271 122 D HA 0.025 4.665 4.640 0.000 0.000 0.206 122 D C 1.045 177.334 176.300 -0.018 0.000 0.967 122 D CA 0.249 54.217 54.000 -0.053 0.000 0.867 122 D CB 0.061 40.846 40.800 -0.026 0.000 0.960 122 D HN 0.095 nan 8.370 nan 0.000 0.509 123 L N 0.034 121.205 121.223 -0.087 0.000 2.456 123 L HA -0.044 4.296 4.340 0.000 0.000 0.224 123 L C 1.487 178.410 176.870 0.089 0.000 1.148 123 L CA 0.761 55.627 54.840 0.043 0.000 0.825 123 L CB -0.525 41.541 42.059 0.013 0.000 0.937 123 L HN -0.004 nan 8.230 nan 0.000 0.450 124 F N 0.130 120.118 119.950 0.062 0.000 2.095 124 F HA -0.077 4.450 4.527 0.000 0.000 0.298 124 F C 2.255 178.079 175.800 0.040 0.000 1.104 124 F CA 1.138 59.162 58.000 0.040 0.000 1.232 124 F CB -1.228 37.790 39.000 0.030 0.000 0.987 124 F HN 0.099 nan 8.300 nan 0.000 0.475 125 G N -1.030 107.918 108.800 0.247 0.000 3.609 125 G HA2 0.498 4.458 3.960 0.000 0.000 0.280 125 G HA3 0.498 4.458 3.960 0.000 0.000 0.280 125 G C -0.176 174.791 174.900 0.112 0.000 1.155 125 G CA 0.384 45.572 45.100 0.146 0.000 0.876 125 G HN 0.413 nan 8.290 nan 0.000 0.535 126 A N 0.278 123.179 122.820 0.136 0.000 2.340 126 A HA 0.586 4.906 4.320 0.000 0.000 0.331 126 A C 0.078 177.759 177.584 0.161 0.000 1.140 126 A CA -0.842 51.286 52.037 0.150 0.000 0.801 126 A CB 0.900 20.037 19.000 0.228 0.000 1.234 126 A HN 0.114 nan 8.150 nan 0.000 0.469 127 N N 2.892 121.683 118.700 0.151 0.000 2.971 127 N HA 0.052 4.792 4.740 0.000 0.000 0.294 127 N C 0.902 176.490 175.510 0.130 0.000 1.210 127 N CA -0.035 53.077 53.050 0.103 0.000 1.157 127 N CB -0.284 38.236 38.487 0.055 0.000 1.450 127 N HN 0.700 nan 8.380 nan 0.000 0.527 128 L N 1.411 122.671 121.223 0.062 0.000 2.123 128 L HA -0.245 4.095 4.340 0.000 0.000 0.217 128 L C 0.658 177.408 176.870 -0.199 0.000 1.081 128 L CA 1.339 56.073 54.840 -0.178 0.000 0.772 128 L CB -0.295 41.670 42.059 -0.157 0.000 0.890 128 L HN 0.468 nan 8.230 nan 0.000 0.437 129 N N -0.232 118.417 118.700 -0.084 0.000 3.331 129 N HA 0.042 4.782 4.740 0.000 0.000 0.303 129 N C 1.051 176.444 175.510 -0.195 0.000 1.326 129 N CA -0.228 52.748 53.050 -0.124 0.000 1.207 129 N CB 0.262 38.693 38.487 -0.093 0.000 1.477 129 N HN 0.183 nan 8.380 nan 0.000 0.541 130 R N 0.666 120.988 120.500 -0.296 0.000 2.276 130 R HA 0.005 4.345 4.340 0.000 0.000 0.203 130 R C -0.423 175.617 176.300 -0.433 0.000 1.017 130 R CA 0.971 56.831 56.100 -0.400 0.000 1.010 130 R CB 0.239 30.228 30.300 -0.519 0.000 0.900 130 R HN 0.282 nan 8.270 nan 0.000 0.469 131 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 131 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 131 Y CA 0.000 58.048 58.100 -0.086 0.000 1.940 131 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758