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 3ada_1_D DATA FIRST_RESID 1 DATA SEQUENCE MMLIEcPNcG PRNENEFKYG GEAHVAYPED PNALSDKEWS RYLFYRGNKK DATA SEQUENCE GIFAERWVHS GGcRKWFNAL RDTVSYEFKA VYRAGEARPQ L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 M N 3.471 123.120 119.600 0.082 0.000 2.248 2 M HA 0.311 4.792 4.480 0.000 0.000 0.337 2 M C -0.793 175.519 176.300 0.020 0.000 1.121 2 M CA -0.266 55.089 55.300 0.093 0.000 1.155 2 M CB 0.525 33.206 32.600 0.135 0.000 1.514 2 M HN 0.652 nan 8.290 nan 0.000 0.452 3 L N 4.373 125.594 121.223 -0.005 0.000 2.282 3 L HA 0.548 4.888 4.340 0.000 0.000 0.288 3 L C -0.652 176.033 176.870 -0.307 0.000 1.033 3 L CA 0.005 54.786 54.840 -0.099 0.000 0.807 3 L CB 0.985 43.006 42.059 -0.064 0.000 1.209 3 L HN 0.511 nan 8.230 nan 0.000 0.423 4 I N 3.356 123.640 120.570 -0.476 0.000 2.465 4 I HA 0.300 4.470 4.170 0.000 0.000 0.291 4 I C -0.112 175.582 176.117 -0.705 0.000 1.014 4 I CA -0.688 60.023 61.300 -0.981 0.000 1.093 4 I CB 2.080 39.180 38.000 -1.501 0.000 1.267 4 I HN 0.570 nan 8.210 nan 0.000 0.431 5 E N 5.689 125.465 120.200 -0.707 0.000 1.963 5 E HA 0.140 4.490 4.350 0.000 0.000 0.274 5 E C -0.655 175.610 176.600 -0.559 0.000 1.061 5 E CA -0.523 55.597 56.400 -0.466 0.000 0.847 5 E CB 0.903 30.393 29.700 -0.350 0.000 1.083 5 E HN 0.681 nan 8.360 nan 0.000 0.402 6 c N 6.947 125.280 118.600 -0.445 0.000 2.633 6 c HA 0.165 4.735 4.570 0.000 0.000 0.415 6 c C -1.224 172.558 174.090 -0.513 0.000 1.393 6 c CA -1.584 54.392 56.329 -0.589 0.000 1.700 6 c CB 0.150 42.535 42.510 -0.208 0.000 2.541 6 c HN 0.711 nan 8.230 nan 0.000 0.603 7 P HA -0.064 nan 4.420 nan 0.000 0.222 7 P C 0.905 178.105 177.300 -0.166 0.000 1.147 7 P CA 1.437 64.344 63.100 -0.321 0.000 0.790 7 P CB -0.013 31.527 31.700 -0.266 0.000 0.780 8 N N -1.343 117.280 118.700 -0.128 0.000 2.336 8 N HA -0.028 4.712 4.740 0.000 0.000 0.177 8 N C 1.188 176.682 175.510 -0.026 0.000 1.018 8 N CA 1.004 54.031 53.050 -0.038 0.000 0.878 8 N CB -0.570 37.927 38.487 0.016 0.000 0.997 8 N HN 0.223 nan 8.380 nan 0.000 0.433 9 c N -0.131 118.455 118.600 -0.023 0.000 3.070 9 c HA 0.550 5.120 4.570 0.000 0.000 0.280 9 c C 1.354 175.429 174.090 -0.025 0.000 1.264 9 c CA -0.224 56.119 56.329 0.024 0.000 1.690 9 c CB -0.561 42.060 42.510 0.185 0.000 2.049 9 c HN 0.574 nan 8.230 nan 0.000 0.636 10 G N 1.711 110.460 108.800 -0.084 0.000 2.725 10 G HA2 -0.097 3.863 3.960 0.000 0.000 0.220 10 G HA3 -0.097 3.863 3.960 0.000 0.000 0.220 10 G C -3.217 171.618 174.900 -0.109 0.000 1.357 10 G CA -1.000 44.044 45.100 -0.093 0.000 0.866 10 G HN 0.131 nan 8.290 nan 0.000 0.548 11 P HA 0.464 nan 4.420 nan 0.000 0.271 11 P C -0.143 177.128 177.300 -0.048 0.000 1.220 11 P CA 0.123 63.159 63.100 -0.107 0.000 0.768 11 P CB 0.827 32.472 31.700 -0.092 0.000 0.848 12 R N 2.030 122.524 120.500 -0.010 0.000 2.836 12 R HA 0.410 4.751 4.340 0.000 0.000 0.269 12 R C -0.231 176.137 176.300 0.113 0.000 1.010 12 R CA -1.052 55.079 56.100 0.052 0.000 0.930 12 R CB 0.974 31.280 30.300 0.010 0.000 1.218 12 R HN 0.327 nan 8.270 nan 0.000 0.473 13 N N 1.882 120.635 118.700 0.089 0.000 2.508 13 N HA -0.029 4.711 4.740 0.000 0.000 0.264 13 N C 1.164 176.780 175.510 0.176 0.000 1.216 13 N CA 0.122 53.223 53.050 0.084 0.000 0.943 13 N CB 0.705 39.225 38.487 0.056 0.000 1.113 13 N HN 0.572 nan 8.380 nan 0.000 0.447 14 E N 1.027 121.293 120.200 0.110 0.000 2.171 14 E HA -0.292 4.058 4.350 0.000 0.000 0.197 14 E C 0.513 177.263 176.600 0.251 0.000 0.997 14 E CA 1.322 57.796 56.400 0.124 0.000 0.810 14 E CB -0.258 29.449 29.700 0.012 0.000 0.738 14 E HN 0.572 nan 8.360 nan 0.000 0.467 15 N N 1.121 119.917 118.700 0.160 0.000 2.521 15 N HA -0.105 4.635 4.740 0.000 0.000 0.188 15 N C 0.744 176.307 175.510 0.088 0.000 1.146 15 N CA 0.559 53.689 53.050 0.132 0.000 0.893 15 N CB 0.012 38.550 38.487 0.084 0.000 0.975 15 N HN 0.385 nan 8.380 nan 0.000 0.451 16 E N -0.808 119.424 120.200 0.054 0.000 2.489 16 E HA 0.106 4.457 4.350 0.000 0.000 0.193 16 E C -0.640 175.801 176.600 -0.266 0.000 1.057 16 E CA 0.180 56.501 56.400 -0.133 0.000 0.866 16 E CB 0.087 29.664 29.700 -0.204 0.000 0.916 16 E HN 0.318 nan 8.360 nan 0.000 0.500 17 F N 0.321 120.352 119.950 0.135 0.000 2.579 17 F HA 0.411 4.938 4.527 0.000 0.000 0.324 17 F C 0.248 176.183 175.800 0.226 0.000 1.058 17 F CA -1.042 57.066 58.000 0.180 0.000 0.944 17 F CB 1.527 40.613 39.000 0.143 0.000 1.245 17 F HN -0.445 nan 8.300 nan 0.000 0.477 18 K N 0.695 121.301 120.400 0.343 0.000 2.203 18 K HA 0.358 4.678 4.320 0.000 0.000 0.251 18 K C -1.641 175.048 176.600 0.149 0.000 0.944 18 K CA -0.979 55.437 56.287 0.215 0.000 0.829 18 K CB 1.967 34.490 32.500 0.038 0.000 1.125 18 K HN 0.514 nan 8.250 nan 0.000 0.430 19 Y N 0.044 120.252 120.300 -0.153 0.000 2.304 19 Y HA 0.338 4.888 4.550 0.000 0.000 0.328 19 Y C 0.823 176.503 175.900 -0.366 0.000 1.123 19 Y CA 0.008 57.757 58.100 -0.585 0.000 1.218 19 Y CB 1.405 39.507 38.460 -0.597 0.000 1.207 19 Y HN 0.763 nan 8.280 nan 0.000 0.495 20 G N 2.745 110.971 108.800 -0.957 0.000 3.839 20 G HA2 0.447 4.407 3.960 0.000 0.000 0.286 20 G HA3 0.447 4.407 3.960 0.000 0.000 0.286 20 G C 0.485 175.052 174.900 -0.556 0.000 1.005 20 G CA 0.179 45.045 45.100 -0.390 0.000 0.824 20 G HN 1.302 nan 8.290 nan 0.000 0.489 21 G N 0.634 108.717 108.800 -1.195 0.000 2.598 21 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 21 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 21 G C 0.052 174.677 174.900 -0.458 0.000 1.302 21 G CA 0.001 44.726 45.100 -0.625 0.000 0.903 21 G HN 0.727 nan 8.290 nan 0.000 0.575 22 E N 0.649 120.744 120.200 -0.175 0.000 2.414 22 E HA 0.461 4.811 4.350 0.000 0.000 0.263 22 E C 0.872 177.259 176.600 -0.355 0.000 1.000 22 E CA 0.091 56.304 56.400 -0.311 0.000 0.914 22 E CB 0.345 30.031 29.700 -0.024 0.000 0.948 22 E HN 1.222 nan 8.360 nan 0.000 0.444 23 A N 4.141 126.680 122.820 -0.468 0.000 2.322 23 A HA 0.232 4.552 4.320 0.000 0.000 0.269 23 A C -0.277 177.113 177.584 -0.323 0.000 1.094 23 A CA -0.099 51.637 52.037 -0.502 0.000 0.807 23 A CB 0.266 18.829 19.000 -0.727 0.000 1.047 23 A HN 1.012 nan 8.150 nan 0.000 0.487 24 H N -1.393 117.647 119.070 -0.051 0.000 2.941 24 H HA -0.128 4.429 4.556 0.000 0.000 0.279 24 H C -0.681 174.650 175.328 0.005 0.000 1.247 24 H CA 0.688 56.734 56.048 -0.003 0.000 1.129 24 H CB -2.416 27.360 29.762 0.023 0.000 1.313 24 H HN 0.398 nan 8.280 nan 0.000 0.384 25 V N 0.426 120.374 119.914 0.058 0.000 2.294 25 V HA 0.641 4.762 4.120 0.000 0.000 0.272 25 V C 0.896 177.070 176.094 0.133 0.000 1.027 25 V CA -0.039 62.310 62.300 0.082 0.000 0.823 25 V CB 1.422 33.259 31.823 0.023 0.000 1.030 25 V HN 0.554 nan 8.190 nan 0.000 0.457 26 A N 4.217 127.131 122.820 0.155 0.000 2.304 26 A HA 0.630 4.951 4.320 0.000 0.000 0.301 26 A C -0.554 177.157 177.584 0.212 0.000 1.132 26 A CA -0.481 51.652 52.037 0.160 0.000 0.819 26 A CB 0.325 19.386 19.000 0.102 0.000 1.094 26 A HN 0.712 nan 8.150 nan 0.000 0.492 27 Y N 2.648 122.961 120.300 0.021 0.000 2.811 27 Y HA 0.233 4.783 4.550 0.000 0.000 0.334 27 Y C -1.844 173.940 175.900 -0.193 0.000 1.247 27 Y CA -0.990 56.970 58.100 -0.233 0.000 1.526 27 Y CB 0.014 38.391 38.460 -0.138 0.000 1.284 27 Y HN 0.487 nan 8.280 nan 0.000 0.586 28 P HA 0.029 nan 4.420 nan 0.000 0.271 28 P C 0.283 177.407 177.300 -0.293 0.000 1.218 28 P CA -0.094 62.792 63.100 -0.357 0.000 0.780 28 P CB 0.893 32.385 31.700 -0.345 0.000 0.901 29 E N 0.995 121.112 120.200 -0.140 0.000 2.070 29 E HA -0.201 4.149 4.350 0.000 0.000 0.197 29 E C 0.154 176.688 176.600 -0.109 0.000 1.004 29 E CA 1.713 58.064 56.400 -0.082 0.000 0.805 29 E CB -0.247 29.422 29.700 -0.052 0.000 0.744 29 E HN 0.413 nan 8.360 nan 0.000 0.451 30 D N -2.190 118.121 120.400 -0.149 0.000 2.402 30 D HA 0.203 4.843 4.640 0.000 0.000 0.252 30 D C -2.282 173.876 176.300 -0.236 0.000 1.294 30 D CA -2.031 51.871 54.000 -0.164 0.000 0.948 30 D CB 1.463 42.197 40.800 -0.110 0.000 1.202 30 D HN -0.173 nan 8.370 nan 0.000 0.561 31 P HA -0.054 nan 4.420 nan 0.000 0.218 31 P C 0.986 178.006 177.300 -0.467 0.000 1.149 31 P CA 0.660 63.448 63.100 -0.520 0.000 0.817 31 P CB 0.372 31.583 31.700 -0.814 0.000 0.785 32 N N -0.021 118.477 118.700 -0.336 0.000 2.309 32 N HA -0.084 4.656 4.740 0.000 0.000 0.182 32 N C 1.516 176.921 175.510 -0.176 0.000 1.018 32 N CA 1.248 54.147 53.050 -0.251 0.000 0.876 32 N CB -0.712 37.664 38.487 -0.185 0.000 0.972 32 N HN 0.101 nan 8.380 nan 0.000 0.434 33 A N 0.703 123.433 122.820 -0.150 0.000 2.239 33 A HA 0.119 4.439 4.320 0.000 0.000 0.209 33 A C 0.907 178.440 177.584 -0.085 0.000 1.171 33 A CA 0.199 52.175 52.037 -0.102 0.000 0.768 33 A CB -0.226 18.723 19.000 -0.086 0.000 0.790 33 A HN 0.132 nan 8.150 nan 0.000 0.478 34 L N 0.651 121.811 121.223 -0.105 0.000 2.334 34 L HA 0.326 4.667 4.340 0.000 0.000 0.275 34 L C 0.924 177.780 176.870 -0.024 0.000 1.036 34 L CA -0.648 54.166 54.840 -0.043 0.000 0.807 34 L CB 1.803 43.871 42.059 0.015 0.000 1.231 34 L HN 0.356 nan 8.230 nan 0.000 0.438 35 S N -0.191 115.518 115.700 0.016 0.000 2.600 35 S HA 0.039 4.509 4.470 0.000 0.000 0.265 35 S C 0.535 175.185 174.600 0.084 0.000 1.325 35 S CA -0.543 57.674 58.200 0.029 0.000 1.002 35 S CB 1.006 64.222 63.200 0.027 0.000 0.921 35 S HN 0.601 nan 8.310 nan 0.000 0.554 36 D N 0.408 120.860 120.400 0.087 0.000 2.264 36 D HA -0.031 4.609 4.640 0.000 0.000 0.208 36 D C 1.705 178.116 176.300 0.185 0.000 0.966 36 D CA 0.972 55.066 54.000 0.156 0.000 0.864 36 D CB -0.118 40.754 40.800 0.121 0.000 0.933 36 D HN 0.634 nan 8.370 nan 0.000 0.499 37 K N 0.627 121.096 120.400 0.114 0.000 2.001 37 K HA -0.121 4.199 4.320 0.000 0.000 0.208 37 K C 1.763 178.404 176.600 0.068 0.000 1.048 37 K CA 1.049 57.381 56.287 0.074 0.000 0.932 37 K CB 0.136 32.650 32.500 0.025 0.000 0.715 37 K HN 0.115 nan 8.250 nan 0.000 0.437 38 E N -0.329 119.923 120.200 0.087 0.000 2.106 38 E HA -0.199 4.152 4.350 0.000 0.000 0.192 38 E C 1.748 178.459 176.600 0.185 0.000 0.984 38 E CA 0.864 57.316 56.400 0.087 0.000 0.806 38 E CB -0.192 29.554 29.700 0.076 0.000 0.750 38 E HN 0.489 nan 8.360 nan 0.000 0.458 39 W N 1.893 123.204 121.300 0.019 0.000 2.379 39 W HA -0.224 4.436 4.660 0.000 0.000 0.307 39 W C 2.520 179.100 176.519 0.102 0.000 1.200 39 W CA 1.762 59.136 57.345 0.049 0.000 1.297 39 W CB -0.116 29.355 29.460 0.017 0.000 1.140 39 W HN 0.147 nan 8.180 nan 0.000 0.507 40 S N 1.144 116.937 115.700 0.156 0.000 2.392 40 S HA -0.298 4.172 4.470 0.000 0.000 0.232 40 S C 1.760 176.463 174.600 0.172 0.000 1.041 40 S CA 1.685 59.999 58.200 0.189 0.000 1.026 40 S CB -0.564 62.822 63.200 0.309 0.000 0.845 40 S HN 0.202 nan 8.310 nan 0.000 0.465 41 R N -0.043 120.497 120.500 0.066 0.000 2.062 41 R HA 0.129 4.470 4.340 0.000 0.000 0.229 41 R C 2.154 178.461 176.300 0.011 0.000 1.128 41 R CA 1.555 57.678 56.100 0.038 0.000 0.960 41 R CB -1.361 28.866 30.300 -0.122 0.000 0.855 41 R HN 0.676 nan 8.270 nan 0.000 0.432 42 Y N 0.900 121.085 120.300 -0.191 0.000 2.128 42 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 42 Y C 1.661 177.286 175.900 -0.459 0.000 1.154 42 Y CA 1.747 59.661 58.100 -0.310 0.000 1.149 42 Y CB -0.290 37.924 38.460 -0.410 0.000 0.976 42 Y HN -0.030 nan 8.280 nan 0.000 0.505 43 L N -1.703 119.030 121.223 -0.817 0.000 2.046 43 L HA -0.203 4.137 4.340 0.000 0.000 0.208 43 L C 1.406 177.700 176.870 -0.961 0.000 1.077 43 L CA 1.509 55.672 54.840 -1.129 0.000 0.747 43 L CB -0.428 40.665 42.059 -1.610 0.000 0.896 43 L HN 0.231 nan 8.230 nan 0.000 0.432 44 F N -3.300 116.563 119.950 -0.145 0.000 2.831 44 F HA 0.232 4.759 4.527 0.000 0.000 0.334 44 F C 0.112 175.802 175.800 -0.184 0.000 1.071 44 F CA -1.012 56.903 58.000 -0.142 0.000 1.172 44 F CB 0.152 39.073 39.000 -0.131 0.000 1.054 44 F HN -0.219 nan 8.300 nan 0.000 0.572 45 Y N 1.232 121.533 120.300 0.002 0.000 2.352 45 Y HA 0.700 5.250 4.550 0.000 0.000 0.339 45 Y C 0.340 176.224 175.900 -0.027 0.000 0.992 45 Y CA -0.962 57.143 58.100 0.008 0.000 1.100 45 Y CB 1.155 39.627 38.460 0.020 0.000 1.192 45 Y HN -0.339 nan 8.280 nan 0.000 0.458 46 R N 0.895 121.465 120.500 0.117 0.000 2.774 46 R HA 0.431 4.771 4.340 0.000 0.000 0.272 46 R C -0.297 176.087 176.300 0.139 0.000 1.000 46 R CA -1.231 54.932 56.100 0.105 0.000 0.906 46 R CB 1.498 31.837 30.300 0.066 0.000 1.227 46 R HN 0.850 nan 8.270 nan 0.000 0.468 47 G N 0.616 109.534 108.800 0.196 0.000 2.559 47 G HA2 -0.031 3.929 3.960 0.000 0.000 0.235 47 G HA3 -0.031 3.929 3.960 0.000 0.000 0.235 47 G C 0.283 175.259 174.900 0.127 0.000 1.266 47 G CA 0.119 45.359 45.100 0.232 0.000 0.847 47 G HN 0.473 nan 8.290 nan 0.000 0.583 48 N N -0.527 118.135 118.700 -0.064 0.000 2.598 48 N HA 0.056 4.796 4.740 0.000 0.000 0.295 48 N C -0.033 175.263 175.510 -0.356 0.000 1.729 48 N CA -0.551 52.324 53.050 -0.293 0.000 0.877 48 N CB 0.292 38.689 38.487 -0.150 0.000 1.405 48 N HN 0.463 nan 8.380 nan 0.000 0.491 49 K N 1.117 121.262 120.400 -0.425 0.000 2.511 49 K HA -0.069 4.251 4.320 0.000 0.000 0.280 49 K C -0.012 176.455 176.600 -0.221 0.000 1.008 49 K CA 0.340 56.509 56.287 -0.197 0.000 1.050 49 K CB 0.364 32.905 32.500 0.068 0.000 0.889 49 K HN 0.083 nan 8.250 nan 0.000 0.484 50 K N 3.503 123.846 120.400 -0.095 0.000 2.250 50 K HA 0.370 4.690 4.320 0.000 0.000 0.280 50 K C -0.217 176.378 176.600 -0.008 0.000 1.098 50 K CA 0.375 56.627 56.287 -0.057 0.000 0.916 50 K CB 0.144 32.620 32.500 -0.040 0.000 1.209 50 K HN 0.877 nan 8.250 nan 0.000 0.461 51 G N 3.202 112.011 108.800 0.015 0.000 2.265 51 G HA2 -0.104 3.856 3.960 0.000 0.000 0.246 51 G HA3 -0.104 3.856 3.960 0.000 0.000 0.246 51 G C -0.868 174.095 174.900 0.105 0.000 1.299 51 G CA -0.978 44.154 45.100 0.053 0.000 1.117 51 G HN 0.488 nan 8.290 nan 0.000 0.485 52 I N 1.258 121.901 120.570 0.121 0.000 2.494 52 I HA 0.395 4.566 4.170 0.000 0.000 0.289 52 I C -0.195 176.078 176.117 0.261 0.000 1.106 52 I CA 0.147 61.543 61.300 0.161 0.000 1.369 52 I CB 0.199 38.271 38.000 0.120 0.000 1.410 52 I HN 0.403 nan 8.210 nan 0.000 0.523 53 F N 6.689 126.683 119.950 0.073 0.000 2.520 53 F HA 0.687 5.214 4.527 0.000 0.000 0.322 53 F C -0.041 175.831 175.800 0.119 0.000 1.103 53 F CA -1.194 56.855 58.000 0.083 0.000 0.926 53 F CB 1.481 40.519 39.000 0.062 0.000 1.154 53 F HN 0.416 nan 8.300 nan 0.000 0.453 54 A N 6.096 128.716 122.820 -0.333 0.000 2.310 54 A HA 0.536 4.856 4.320 0.000 0.000 0.300 54 A C -0.491 176.664 177.584 -0.716 0.000 1.269 54 A CA -0.335 51.543 52.037 -0.265 0.000 0.909 54 A CB -0.343 18.669 19.000 0.019 0.000 1.144 54 A HN 0.824 nan 8.150 nan 0.000 0.540 55 E N 2.509 122.429 120.200 -0.466 0.000 2.404 55 E HA 0.750 5.100 4.350 0.000 0.000 0.264 55 E C -0.864 175.475 176.600 -0.435 0.000 0.946 55 E CA -1.202 54.870 56.400 -0.547 0.000 0.806 55 E CB 1.399 30.925 29.700 -0.291 0.000 1.334 55 E HN 0.560 nan 8.360 nan 0.000 0.429 56 R N -0.043 120.091 120.500 -0.609 0.000 2.711 56 R HA 0.522 4.862 4.340 0.000 0.000 0.284 56 R C -1.360 174.497 176.300 -0.739 0.000 0.968 56 R CA -0.666 55.150 56.100 -0.474 0.000 0.924 56 R CB 1.449 31.634 30.300 -0.191 0.000 1.162 56 R HN 0.524 nan 8.270 nan 0.000 0.465 57 W N 0.719 121.580 121.300 -0.733 0.000 3.033 57 W HA 0.549 5.209 4.660 0.000 0.000 0.336 57 W C -1.050 174.839 176.519 -1.050 0.000 1.173 57 W CA -0.787 56.061 57.345 -0.828 0.000 1.185 57 W CB 1.918 30.831 29.460 -0.911 0.000 1.425 57 W HN 0.173 nan 8.180 nan 0.000 0.536 58 V N 1.979 121.559 119.914 -0.556 0.000 2.531 58 V HA 0.318 4.438 4.120 0.000 0.000 0.301 58 V C -0.493 175.628 176.094 0.045 0.000 1.034 58 V CA -0.704 61.227 62.300 -0.614 0.000 0.865 58 V CB 1.350 32.285 31.823 -1.480 0.000 0.995 58 V HN 0.718 nan 8.190 nan 0.000 0.424 59 H N 4.852 123.982 119.070 0.099 0.000 3.220 59 H HA 0.117 4.673 4.556 0.000 0.000 0.225 59 H C 1.489 176.701 175.328 -0.194 0.000 1.869 59 H CA 0.250 56.245 56.048 -0.087 0.000 1.428 59 H CB 0.506 30.264 29.762 -0.006 0.000 1.792 59 H HN 0.941 nan 8.280 nan 0.000 0.595 60 S N 0.592 116.240 115.700 -0.086 0.000 2.423 60 S HA -0.096 4.374 4.470 0.000 0.000 0.231 60 S C 2.143 176.632 174.600 -0.185 0.000 1.014 60 S CA 0.714 58.841 58.200 -0.122 0.000 0.965 60 S CB 0.088 63.247 63.200 -0.068 0.000 0.785 60 S HN 0.578 nan 8.310 nan 0.000 0.495 61 G N 0.228 108.876 108.800 -0.254 0.000 2.985 61 G HA2 0.528 4.488 3.960 0.000 0.000 0.209 61 G HA3 0.528 4.488 3.960 0.000 0.000 0.209 61 G C 0.555 175.145 174.900 -0.518 0.000 1.165 61 G CA 0.231 45.157 45.100 -0.290 0.000 0.776 61 G HN 0.726 nan 8.290 nan 0.000 0.541 62 G N -0.341 107.891 108.800 -0.947 0.000 3.382 62 G HA2 0.168 4.129 3.960 0.000 0.000 0.183 62 G HA3 0.168 4.129 3.960 0.000 0.000 0.183 62 G C 1.535 176.103 174.900 -0.553 0.000 1.246 62 G CA 0.622 45.047 45.100 -1.124 0.000 0.828 62 G HN 0.416 nan 8.290 nan 0.000 0.728 63 c N -0.190 118.188 118.600 -0.370 0.000 2.403 63 c HA 0.136 4.706 4.570 0.000 0.000 0.282 63 c C 1.832 175.892 174.090 -0.050 0.000 1.297 63 c CA 0.880 57.161 56.329 -0.080 0.000 1.785 63 c CB -1.412 41.140 42.510 0.069 0.000 1.963 63 c HN 0.737 nan 8.230 nan 0.000 0.507 64 R N -0.684 119.762 120.500 -0.089 0.000 3.953 64 R HA -0.138 4.203 4.340 0.000 0.000 0.340 64 R C -0.629 175.705 176.300 0.056 0.000 1.195 64 R CA 0.986 57.069 56.100 -0.029 0.000 0.929 64 R CB -1.260 29.025 30.300 -0.024 0.000 1.402 64 R HN 0.570 nan 8.270 nan 0.000 0.540 65 K N 0.130 120.606 120.400 0.126 0.000 2.110 65 K HA 0.237 4.557 4.320 0.000 0.000 0.263 65 K C 0.013 176.745 176.600 0.219 0.000 0.975 65 K CA -0.307 56.111 56.287 0.219 0.000 0.895 65 K CB 0.540 33.178 32.500 0.230 0.000 1.060 65 K HN -0.010 nan 8.250 nan 0.000 0.448 66 W N 3.011 124.418 121.300 0.179 0.000 2.316 66 W HA 0.334 4.994 4.660 0.000 0.000 0.321 66 W C 0.295 176.935 176.519 0.202 0.000 1.203 66 W CA -0.106 57.298 57.345 0.098 0.000 1.214 66 W CB 0.414 29.878 29.460 0.006 0.000 1.169 66 W HN 0.524 nan 8.180 nan 0.000 0.561 67 F N 0.379 120.436 119.950 0.179 0.000 2.869 67 F HA 0.610 5.137 4.527 0.000 0.000 0.325 67 F C -0.781 174.990 175.800 -0.048 0.000 1.184 67 F CA -1.489 56.536 58.000 0.043 0.000 0.951 67 F CB 0.959 39.959 39.000 0.000 0.000 1.421 67 F HN 0.114 nan 8.300 nan 0.000 0.501 68 N N 0.423 119.069 118.700 -0.089 0.000 2.362 68 N HA 0.799 5.539 4.740 0.000 0.000 0.299 68 N C -1.497 173.880 175.510 -0.221 0.000 1.170 68 N CA -0.596 52.196 53.050 -0.431 0.000 0.825 68 N CB 2.074 39.892 38.487 -1.115 0.000 1.299 68 N HN 1.039 nan 8.380 nan 0.000 0.502 69 A N 0.647 123.481 122.820 0.023 0.000 2.572 69 A HA 0.661 4.981 4.320 0.000 0.000 0.295 69 A C -1.472 176.348 177.584 0.393 0.000 1.072 69 A CA -0.624 51.644 52.037 0.384 0.000 0.691 69 A CB 1.019 20.432 19.000 0.687 0.000 1.291 69 A HN 0.498 nan 8.150 nan 0.000 0.404 70 L N 1.452 122.939 121.223 0.440 0.000 2.272 70 L HA 0.706 5.046 4.340 0.000 0.000 0.289 70 L C 0.308 177.317 176.870 0.231 0.000 1.032 70 L CA -0.324 54.692 54.840 0.293 0.000 0.810 70 L CB 1.301 43.507 42.059 0.245 0.000 1.205 70 L HN 0.801 nan 8.230 nan 0.000 0.422 71 R N 1.794 122.371 120.500 0.129 0.000 2.686 71 R HA 0.253 4.593 4.340 0.000 0.000 0.283 71 R C -1.096 175.234 176.300 0.050 0.000 0.978 71 R CA -0.748 55.306 56.100 -0.077 0.000 0.897 71 R CB 1.898 31.968 30.300 -0.384 0.000 1.192 71 R HN 0.534 nan 8.270 nan 0.000 0.457 72 D N 2.326 122.743 120.400 0.029 0.000 2.371 72 D HA -0.021 4.619 4.640 0.000 0.000 0.256 72 D C 0.644 177.003 176.300 0.099 0.000 1.193 72 D CA 0.260 54.303 54.000 0.072 0.000 0.881 72 D CB 1.545 42.377 40.800 0.054 0.000 1.143 72 D HN 0.682 nan 8.370 nan 0.000 0.473 73 T N 0.483 115.097 114.554 0.101 0.000 3.148 73 T HA 0.036 4.386 4.350 0.000 0.000 0.253 73 T C 1.499 176.316 174.700 0.195 0.000 1.134 73 T CA 0.114 62.280 62.100 0.110 0.000 1.051 73 T CB 0.186 69.038 68.868 -0.027 0.000 0.959 73 T HN 0.199 nan 8.240 nan 0.000 0.525 74 V N 1.455 121.440 119.914 0.118 0.000 2.690 74 V HA 0.055 4.175 4.120 0.000 0.000 0.240 74 V C 2.871 178.886 176.094 -0.132 0.000 1.078 74 V CA 1.136 63.449 62.300 0.022 0.000 1.102 74 V CB -0.085 31.728 31.823 -0.017 0.000 0.800 74 V HN 0.658 nan 8.190 nan 0.000 0.479 75 S N -1.566 114.086 115.700 -0.079 0.000 2.478 75 S HA -0.077 4.393 4.470 0.000 0.000 0.222 75 S C 1.131 175.666 174.600 -0.109 0.000 1.008 75 S CA 0.444 58.556 58.200 -0.148 0.000 0.928 75 S CB -0.209 62.961 63.200 -0.050 0.000 0.781 75 S HN 0.508 nan 8.310 nan 0.000 0.518 76 Y N 0.419 120.684 120.300 -0.057 0.000 4.907 76 Y HA -0.181 4.370 4.550 0.000 0.000 0.246 76 Y C 0.032 175.846 175.900 -0.144 0.000 0.968 76 Y CA 0.051 58.089 58.100 -0.103 0.000 1.961 76 Y CB -2.850 35.575 38.460 -0.058 0.000 1.487 76 Y HN 0.510 nan 8.280 nan 0.000 0.575 77 E N 0.438 120.669 120.200 0.050 0.000 2.324 77 E HA 0.266 4.616 4.350 0.000 0.000 0.271 77 E C -0.060 176.537 176.600 -0.005 0.000 1.028 77 E CA -0.360 56.072 56.400 0.053 0.000 0.890 77 E CB 0.289 30.027 29.700 0.063 0.000 1.004 77 E HN 0.070 nan 8.360 nan 0.000 0.431 78 F N 2.737 122.740 119.950 0.088 0.000 2.429 78 F HA 0.079 4.606 4.527 0.000 0.000 0.348 78 F C 1.557 177.408 175.800 0.085 0.000 1.109 78 F CA 0.066 58.122 58.000 0.092 0.000 1.232 78 F CB 0.785 39.812 39.000 0.046 0.000 1.157 78 F HN 0.316 nan 8.300 nan 0.000 0.564 79 K N 1.844 122.405 120.400 0.268 0.000 2.365 79 K HA 0.484 4.804 4.320 0.000 0.000 0.195 79 K C -0.033 176.681 176.600 0.190 0.000 1.079 79 K CA 0.358 56.757 56.287 0.187 0.000 0.979 79 K CB 0.674 33.255 32.500 0.136 0.000 0.929 79 K HN 0.559 nan 8.250 nan 0.000 0.523 80 A N 0.480 123.459 122.820 0.266 0.000 2.612 80 A HA 0.627 4.947 4.320 0.000 0.000 0.293 80 A C -1.402 176.397 177.584 0.358 0.000 1.075 80 A CA -0.581 51.608 52.037 0.253 0.000 0.680 80 A CB 1.580 20.703 19.000 0.206 0.000 1.279 80 A HN -0.138 nan 8.150 nan 0.000 0.411 81 V N 1.359 121.449 119.914 0.295 0.000 2.876 81 V HA 0.841 4.961 4.120 0.000 0.000 0.312 81 V C -0.986 175.341 176.094 0.387 0.000 1.085 81 V CA -0.403 62.075 62.300 0.297 0.000 0.945 81 V CB 1.662 33.490 31.823 0.009 0.000 1.017 81 V HN 1.258 nan 8.190 nan 0.000 0.428 82 Y N 1.171 121.573 120.300 0.170 0.000 2.689 82 Y HA 0.751 5.301 4.550 0.000 0.000 0.333 82 Y C -0.496 175.516 175.900 0.187 0.000 1.208 82 Y CA -1.569 56.609 58.100 0.130 0.000 1.055 82 Y CB 1.170 39.706 38.460 0.125 0.000 1.304 82 Y HN 0.416 nan 8.280 nan 0.000 0.455 83 R N 1.273 121.896 120.500 0.205 0.000 2.531 83 R HA 0.676 5.016 4.340 0.000 0.000 0.273 83 R C -0.194 176.191 176.300 0.142 0.000 1.070 83 R CA -0.328 55.862 56.100 0.150 0.000 1.112 83 R CB 1.058 31.440 30.300 0.136 0.000 1.049 83 R HN 0.864 nan 8.270 nan 0.000 0.508 84 A N 0.975 123.884 122.820 0.149 0.000 2.531 84 A HA 0.357 4.677 4.320 0.000 0.000 0.236 84 A C 1.345 179.008 177.584 0.131 0.000 1.062 84 A CA 0.829 52.942 52.037 0.126 0.000 0.760 84 A CB -0.405 18.686 19.000 0.151 0.000 0.995 84 A HN 0.919 nan 8.150 nan 0.000 0.501 85 G N 1.312 110.194 108.800 0.137 0.000 2.363 85 G HA2 -0.244 3.716 3.960 0.000 0.000 0.238 85 G HA3 -0.244 3.716 3.960 0.000 0.000 0.238 85 G C 0.239 175.245 174.900 0.177 0.000 1.062 85 G CA 0.606 45.788 45.100 0.137 0.000 0.629 85 G HN 0.907 nan 8.290 nan 0.000 0.514 86 E N 1.175 121.516 120.200 0.235 0.000 2.390 86 E HA 0.539 4.890 4.350 0.000 0.000 0.261 86 E C 0.773 177.568 176.600 0.324 0.000 1.076 86 E CA 0.003 56.562 56.400 0.265 0.000 0.905 86 E CB 0.901 30.784 29.700 0.304 0.000 0.984 86 E HN 0.726 nan 8.360 nan 0.000 0.427 87 A N 2.662 125.573 122.820 0.152 0.000 2.371 87 A HA 0.143 4.463 4.320 0.000 0.000 0.257 87 A C 0.248 177.792 177.584 -0.067 0.000 1.089 87 A CA -0.282 51.773 52.037 0.031 0.000 0.794 87 A CB 0.373 19.351 19.000 -0.037 0.000 1.029 87 A HN 0.712 nan 8.150 nan 0.000 0.488 88 R N 2.203 122.613 120.500 -0.149 0.000 2.504 88 R HA 0.120 4.460 4.340 0.000 0.000 0.291 88 R C -2.214 173.886 176.300 -0.333 0.000 0.974 88 R CA -0.568 55.403 56.100 -0.215 0.000 1.077 88 R CB 0.098 30.348 30.300 -0.083 0.000 0.926 88 R HN 0.551 nan 8.270 nan 0.000 0.407 89 P HA 0.172 nan 4.420 nan 0.000 0.281 89 P C -1.648 175.560 177.300 -0.153 0.000 1.264 89 P CA -0.627 62.294 63.100 -0.299 0.000 0.824 89 P CB 1.140 32.639 31.700 -0.335 0.000 1.092 90 Q N 0.722 120.467 119.800 -0.092 0.000 2.347 90 Q HA 0.464 4.804 4.340 0.000 0.000 0.262 90 Q C 0.018 176.002 176.000 -0.026 0.000 0.980 90 Q CA -0.352 55.424 55.803 -0.046 0.000 0.867 90 Q CB 0.797 29.515 28.738 -0.035 0.000 1.242 90 Q HN 0.306 nan 8.270 nan 0.000 0.453 91 L N 0.000 121.219 121.223 -0.007 0.000 2.949 91 L HA 0.000 4.340 4.340 0.000 0.000 0.249 91 L CA 0.000 54.845 54.840 0.009 0.000 0.813 91 L CB 0.000 42.075 42.059 0.027 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502