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 2b9o_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 R N 0.240 120.710 120.500 -0.049 0.000 2.758 2 R HA 0.777 5.117 4.340 -0.000 0.000 0.265 2 R C -0.777 175.348 176.300 -0.293 0.000 1.016 2 R CA -0.948 55.035 56.100 -0.195 0.000 1.040 2 R CB 2.097 32.225 30.300 -0.286 0.000 1.152 2 R HN 0.512 nan 8.270 nan 0.000 0.503 3 R N 1.143 121.391 120.500 -0.419 0.000 2.637 3 R HA 0.406 4.746 4.340 -0.000 0.000 0.291 3 R C -1.396 174.585 176.300 -0.531 0.000 0.963 3 R CA -0.413 55.496 56.100 -0.318 0.000 0.901 3 R CB 0.968 31.188 30.300 -0.133 0.000 1.160 3 R HN 0.528 nan 8.270 nan 0.000 0.457 4 Y N 0.371 120.678 120.300 0.012 0.000 2.634 4 Y HA 0.332 4.882 4.550 -0.000 0.000 0.340 4 Y C -0.503 175.410 175.900 0.021 0.000 1.058 4 Y CA -0.953 57.161 58.100 0.023 0.000 1.081 4 Y CB 2.193 40.659 38.460 0.009 0.000 1.295 4 Y HN 0.458 nan 8.280 nan 0.000 0.487 5 E N 1.171 121.515 120.200 0.240 0.000 2.256 5 E HA 0.322 4.672 4.350 -0.000 0.000 0.243 5 E C -1.352 175.339 176.600 0.152 0.000 0.925 5 E CA -0.572 55.938 56.400 0.183 0.000 0.748 5 E CB 1.902 31.863 29.700 0.436 0.000 1.206 5 E HN 0.350 nan 8.360 nan 0.000 0.428 6 V N 3.881 123.818 119.914 0.038 0.000 2.572 6 V HA 0.090 4.210 4.120 -0.000 0.000 0.291 6 V C -0.502 175.655 176.094 0.106 0.000 1.039 6 V CA 0.086 62.424 62.300 0.063 0.000 1.055 6 V CB 0.592 32.443 31.823 0.046 0.000 0.969 6 V HN 0.611 nan 8.190 nan 0.000 0.482 7 N N 6.946 125.733 118.700 0.146 0.000 2.623 7 N HA 0.450 5.190 4.740 -0.000 0.000 0.256 7 N C -0.981 174.618 175.510 0.149 0.000 1.045 7 N CA -0.171 52.994 53.050 0.192 0.000 0.863 7 N CB 1.516 40.145 38.487 0.236 0.000 1.182 7 N HN 0.567 nan 8.380 nan 0.000 0.523 8 I N 1.094 121.747 120.570 0.137 0.000 2.460 8 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 8 I C 0.055 176.214 176.117 0.070 0.000 0.989 8 I CA -1.039 60.320 61.300 0.098 0.000 1.173 8 I CB 1.977 40.042 38.000 0.109 0.000 1.338 8 I HN -0.089 nan 8.210 nan 0.000 0.456 9 V N 6.676 126.586 119.914 -0.006 0.000 2.448 9 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 9 V C -0.134 175.897 176.094 -0.106 0.000 1.025 9 V CA -0.521 61.690 62.300 -0.149 0.000 0.859 9 V CB 1.620 33.285 31.823 -0.262 0.000 0.988 9 V HN 0.406 nan 8.190 nan 0.000 0.431 10 L N 3.519 124.690 121.223 -0.087 0.000 2.332 10 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 10 L C 0.710 177.545 176.870 -0.058 0.000 1.016 10 L CA -0.145 54.665 54.840 -0.050 0.000 0.809 10 L CB 1.239 43.276 42.059 -0.038 0.000 1.280 10 L HN 0.675 nan 8.230 nan 0.000 0.447 11 N N 2.857 121.525 118.700 -0.053 0.000 2.447 11 N HA 0.026 4.766 4.740 -0.000 0.000 0.263 11 N C -1.873 173.632 175.510 -0.009 0.000 1.226 11 N CA -0.904 52.121 53.050 -0.041 0.000 0.906 11 N CB 1.216 39.679 38.487 -0.039 0.000 1.060 11 N HN 0.356 nan 8.380 nan 0.000 0.468 12 P HA -0.048 nan 4.420 nan 0.000 0.225 12 P C 0.413 177.740 177.300 0.046 0.000 1.156 12 P CA 0.874 64.015 63.100 0.068 0.000 0.787 12 P CB 0.275 31.997 31.700 0.036 0.000 0.802 13 N N 0.173 118.880 118.700 0.012 0.000 2.381 13 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 13 N C 0.811 176.318 175.510 -0.005 0.000 1.025 13 N CA 0.353 53.406 53.050 0.004 0.000 0.888 13 N CB -0.213 38.272 38.487 -0.004 0.000 0.965 13 N HN 0.269 nan 8.380 nan 0.000 0.438 14 L N 2.971 124.182 121.223 -0.021 0.000 2.534 14 L HA -0.058 4.282 4.340 -0.000 0.000 0.271 14 L C 0.725 177.568 176.870 -0.045 0.000 1.178 14 L CA -0.343 54.469 54.840 -0.046 0.000 0.907 14 L CB 0.108 42.117 42.059 -0.084 0.000 1.164 14 L HN 0.170 nan 8.230 nan 0.000 0.482 15 D N 1.923 122.303 120.400 -0.034 0.000 2.233 15 D HA -0.044 4.596 4.640 -0.000 0.000 0.281 15 D C 0.866 177.142 176.300 -0.040 0.000 1.175 15 D CA -0.350 53.637 54.000 -0.023 0.000 1.034 15 D CB 0.216 41.009 40.800 -0.012 0.000 1.133 15 D HN 0.399 nan 8.370 nan 0.000 0.519 16 Q N -0.344 119.441 119.800 -0.025 0.000 2.089 16 Q HA -0.054 4.286 4.340 -0.000 0.000 0.195 16 Q C 1.936 177.916 176.000 -0.033 0.000 0.963 16 Q CA 2.114 57.900 55.803 -0.027 0.000 0.834 16 Q CB -0.595 28.138 28.738 -0.008 0.000 0.906 16 Q HN 0.489 nan 8.270 nan 0.000 0.452 17 S N -0.755 114.930 115.700 -0.025 0.000 2.547 17 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 17 S C 1.506 176.086 174.600 -0.032 0.000 0.980 17 S CA 0.909 59.095 58.200 -0.024 0.000 0.941 17 S CB -0.113 63.078 63.200 -0.017 0.000 0.763 17 S HN 0.496 nan 8.310 nan 0.000 0.532 18 Q N -0.293 119.481 119.800 -0.044 0.000 2.392 18 Q HA 0.388 4.728 4.340 -0.000 0.000 0.219 18 Q C 1.917 177.867 176.000 -0.083 0.000 0.895 18 Q CA 0.172 55.942 55.803 -0.055 0.000 0.929 18 Q CB -0.018 28.689 28.738 -0.052 0.000 1.077 18 Q HN 0.542 nan 8.270 nan 0.000 0.532 19 L N 0.239 121.401 121.223 -0.103 0.000 2.179 19 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 19 L C 2.072 178.884 176.870 -0.097 0.000 1.096 19 L CA 1.013 55.761 54.840 -0.153 0.000 0.779 19 L CB -0.049 41.901 42.059 -0.182 0.000 0.922 19 L HN 0.150 nan 8.230 nan 0.000 0.443 20 A N -0.599 122.186 122.820 -0.059 0.000 1.935 20 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 20 A C 2.054 179.619 177.584 -0.032 0.000 1.178 20 A CA 1.254 53.270 52.037 -0.035 0.000 0.640 20 A CB -0.562 18.424 19.000 -0.023 0.000 0.825 20 A HN 0.436 nan 8.150 nan 0.000 0.447 21 L N -0.227 120.974 121.223 -0.035 0.000 2.023 21 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 21 L C 2.070 178.922 176.870 -0.031 0.000 1.073 21 L CA 2.185 57.008 54.840 -0.029 0.000 0.745 21 L CB -0.530 41.512 42.059 -0.027 0.000 0.900 21 L HN 0.351 nan 8.230 nan 0.000 0.435 22 E N -0.134 120.042 120.200 -0.041 0.000 2.152 22 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 22 E C 2.125 178.708 176.600 -0.029 0.000 0.983 22 E CA 0.960 57.337 56.400 -0.037 0.000 0.818 22 E CB 0.034 29.703 29.700 -0.051 0.000 0.758 22 E HN 0.559 nan 8.360 nan 0.000 0.467 23 K N 0.627 121.007 120.400 -0.032 0.000 2.167 23 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 23 K C 2.029 178.623 176.600 -0.011 0.000 1.052 23 K CA 1.129 57.412 56.287 -0.006 0.000 0.956 23 K CB 0.119 32.618 32.500 -0.001 0.000 0.735 23 K HN 0.050 nan 8.250 nan 0.000 0.451 24 E N 0.883 121.071 120.200 -0.019 0.000 2.285 24 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 24 E C 1.562 178.146 176.600 -0.026 0.000 0.997 24 E CA 0.894 57.280 56.400 -0.023 0.000 0.845 24 E CB -0.271 29.418 29.700 -0.018 0.000 0.782 24 E HN 0.220 nan 8.360 nan 0.000 0.491 25 I N 0.577 121.134 120.570 -0.021 0.000 2.439 25 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 25 I C 2.158 178.263 176.117 -0.021 0.000 1.139 25 I CA 0.782 62.072 61.300 -0.016 0.000 1.438 25 I CB -0.136 37.856 38.000 -0.012 0.000 1.085 25 I HN 0.150 nan 8.210 nan 0.000 0.427 26 I N 0.142 120.695 120.570 -0.027 0.000 2.142 26 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 26 I C 2.636 178.693 176.117 -0.099 0.000 1.078 26 I CA 1.278 62.552 61.300 -0.045 0.000 1.343 26 I CB -0.417 37.576 38.000 -0.012 0.000 1.046 26 I HN 0.269 nan 8.210 nan 0.000 0.405 27 Q N 0.478 120.211 119.800 -0.112 0.000 2.084 27 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 27 Q C 2.336 178.286 176.000 -0.085 0.000 0.978 27 Q CA 1.516 57.234 55.803 -0.141 0.000 0.844 27 Q CB -0.383 28.287 28.738 -0.113 0.000 0.898 27 Q HN 0.482 nan 8.270 nan 0.000 0.426 28 R N 0.250 120.721 120.500 -0.048 0.000 2.080 28 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 28 R C 2.288 178.590 176.300 0.004 0.000 1.137 28 R CA 1.522 57.610 56.100 -0.021 0.000 0.943 28 R CB -0.472 29.821 30.300 -0.012 0.000 0.846 28 R HN 0.266 nan 8.270 nan 0.000 0.431 29 A N 0.630 123.456 122.820 0.011 0.000 1.978 29 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 29 A C 2.032 179.659 177.584 0.072 0.000 1.170 29 A CA 1.263 53.340 52.037 0.067 0.000 0.636 29 A CB -0.409 18.609 19.000 0.030 0.000 0.810 29 A HN 0.141 nan 8.150 nan 0.000 0.448 30 L N -0.433 120.773 121.223 -0.027 0.000 1.988 30 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 30 L C 2.492 179.370 176.870 0.012 0.000 1.071 30 L CA 2.141 56.949 54.840 -0.053 0.000 0.744 30 L CB -0.648 41.319 42.059 -0.154 0.000 0.893 30 L HN 0.437 nan 8.230 nan 0.000 0.433 31 E N -0.580 119.616 120.200 -0.006 0.000 2.153 31 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 31 E C 1.950 178.571 176.600 0.035 0.000 0.988 31 E CA 1.199 57.602 56.400 0.006 0.000 0.811 31 E CB -0.184 29.506 29.700 -0.016 0.000 0.746 31 E HN 0.585 nan 8.360 nan 0.000 0.466 32 N N -0.361 118.374 118.700 0.058 0.000 2.104 32 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 32 N C 1.515 177.023 175.510 -0.004 0.000 1.024 32 N CA 0.970 54.035 53.050 0.025 0.000 0.853 32 N CB -0.110 38.392 38.487 0.025 0.000 1.008 32 N HN 0.160 nan 8.380 nan 0.000 0.424 33 Y N -0.207 120.075 120.300 -0.029 0.000 2.439 33 Y HA 0.071 4.621 4.550 -0.000 0.000 0.292 33 Y C 1.714 177.603 175.900 -0.017 0.000 1.130 33 Y CA 0.911 58.998 58.100 -0.022 0.000 1.254 33 Y CB 0.157 38.601 38.460 -0.026 0.000 1.000 33 Y HN 0.142 nan 8.280 nan 0.000 0.554 34 G N -0.557 108.315 108.800 0.120 0.000 2.181 34 G HA2 0.004 3.964 3.960 -0.000 0.000 0.152 34 G HA3 0.004 3.964 3.960 -0.000 0.000 0.152 34 G C -0.218 174.714 174.900 0.053 0.000 1.026 34 G CA -0.350 44.787 45.100 0.061 0.000 0.699 34 G HN 0.529 nan 8.290 nan 0.000 0.497 35 A N 0.471 123.317 122.820 0.045 0.000 2.328 35 A HA 0.792 5.112 4.320 -0.000 0.000 0.284 35 A C 0.673 178.249 177.584 -0.014 0.000 1.160 35 A CA -0.246 51.799 52.037 0.013 0.000 0.818 35 A CB 0.481 19.472 19.000 -0.015 0.000 1.087 35 A HN 0.440 nan 8.150 nan 0.000 0.504 36 R N 1.344 121.838 120.500 -0.011 0.000 2.265 36 R HA 0.414 4.754 4.340 -0.000 0.000 0.319 36 R C -0.434 175.843 176.300 -0.039 0.000 1.006 36 R CA -0.501 55.586 56.100 -0.021 0.000 0.880 36 R CB 1.414 31.709 30.300 -0.007 0.000 1.077 36 R HN 0.656 nan 8.270 nan 0.000 0.454 37 V N 0.613 120.496 119.914 -0.052 0.000 2.461 37 V HA 0.204 4.324 4.120 -0.000 0.000 0.275 37 V C 0.619 176.696 176.094 -0.029 0.000 1.047 37 V CA -0.221 62.041 62.300 -0.062 0.000 0.955 37 V CB 1.397 33.170 31.823 -0.084 0.000 0.988 37 V HN 0.844 nan 8.190 nan 0.000 0.471 38 E N 3.505 123.688 120.200 -0.028 0.000 2.152 38 E HA 0.179 4.529 4.350 -0.000 0.000 0.195 38 E C 0.076 176.691 176.600 0.025 0.000 0.934 38 E CA 0.454 56.854 56.400 -0.000 0.000 0.869 38 E CB 0.529 30.232 29.700 0.004 0.000 0.842 38 E HN 0.904 nan 8.360 nan 0.000 0.472 39 K N 0.543 120.950 120.400 0.012 0.000 2.553 39 K HA 0.462 4.782 4.320 -0.000 0.000 0.250 39 K C -1.172 175.463 176.600 0.058 0.000 0.953 39 K CA -0.581 55.756 56.287 0.084 0.000 0.800 39 K CB 2.545 35.156 32.500 0.185 0.000 1.243 39 K HN -0.078 nan 8.250 nan 0.000 0.435 40 V N 2.979 122.992 119.914 0.166 0.000 2.398 40 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 40 V C 0.119 176.377 176.094 0.272 0.000 1.026 40 V CA 0.048 62.481 62.300 0.222 0.000 0.868 40 V CB 1.411 33.420 31.823 0.310 0.000 0.982 40 V HN 1.003 nan 8.190 nan 0.000 0.443 41 E N 3.294 123.710 120.200 0.360 0.000 2.068 41 E HA 0.228 4.578 4.350 -0.000 0.000 0.201 41 E C -0.272 176.412 176.600 0.140 0.000 0.947 41 E CA 0.374 56.935 56.400 0.269 0.000 0.909 41 E CB 0.166 30.025 29.700 0.266 0.000 1.015 41 E HN 0.896 nan 8.360 nan 0.000 0.484 42 E N 0.309 120.574 120.200 0.109 0.000 6.253 42 E HA -0.155 4.195 4.350 -0.000 0.000 0.182 42 E C -0.301 176.308 176.600 0.015 0.000 1.242 42 E CA -0.203 56.242 56.400 0.075 0.000 1.417 42 E CB -0.872 28.904 29.700 0.126 0.000 0.969 42 E HN 0.275 nan 8.360 nan 0.000 0.317 43 L N 3.185 124.393 121.223 -0.025 0.000 2.591 43 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 43 L C 1.650 178.448 176.870 -0.121 0.000 1.133 43 L CA 0.717 55.510 54.840 -0.078 0.000 0.880 43 L CB -0.337 41.646 42.059 -0.127 0.000 1.033 43 L HN 0.869 nan 8.230 nan 0.000 0.450 44 G N 0.754 109.427 108.800 -0.211 0.000 2.527 44 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.268 44 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.268 44 G C -0.224 174.415 174.900 -0.435 0.000 1.175 44 G CA -0.349 44.425 45.100 -0.543 0.000 0.962 44 G HN 0.078 nan 8.290 nan 0.000 0.560 45 L N 1.054 122.080 121.223 -0.328 0.000 2.312 45 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 45 L C 0.994 177.871 176.870 0.011 0.000 1.070 45 L CA -0.404 54.368 54.840 -0.114 0.000 0.805 45 L CB 1.256 43.270 42.059 -0.074 0.000 1.174 45 L HN 0.573 nan 8.230 nan 0.000 0.434 46 R N 2.164 122.745 120.500 0.135 0.000 2.698 46 R HA 0.400 4.740 4.340 -0.000 0.000 0.275 46 R C -1.012 175.359 176.300 0.118 0.000 1.001 46 R CA -1.149 55.007 56.100 0.093 0.000 0.896 46 R CB 2.272 32.576 30.300 0.007 0.000 1.218 46 R HN 0.493 nan 8.270 nan 0.000 0.462 47 R N 3.161 123.689 120.500 0.047 0.000 2.399 47 R HA 0.122 4.462 4.340 -0.000 0.000 0.324 47 R C -0.040 176.284 176.300 0.039 0.000 1.030 47 R CA 0.006 56.126 56.100 0.033 0.000 0.984 47 R CB -0.339 29.968 30.300 0.012 0.000 0.961 47 R HN 0.368 nan 8.270 nan 0.000 0.433 48 L N 1.742 122.986 121.223 0.035 0.000 2.416 48 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 48 L C 1.725 178.576 176.870 -0.031 0.000 1.161 48 L CA -0.228 54.604 54.840 -0.014 0.000 0.845 48 L CB 0.465 42.446 42.059 -0.129 0.000 1.119 48 L HN 0.566 nan 8.230 nan 0.000 0.464 49 A N 3.428 126.261 122.820 0.022 0.000 1.972 49 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 49 A C 0.592 178.282 177.584 0.177 0.000 1.169 49 A CA 1.192 53.298 52.037 0.115 0.000 0.635 49 A CB -0.464 18.646 19.000 0.183 0.000 0.810 49 A HN 0.740 nan 8.150 nan 0.000 0.446 50 Y N -2.102 118.219 120.300 0.034 0.000 2.361 50 Y HA 0.653 5.203 4.550 -0.000 0.000 0.337 50 Y C -3.058 172.860 175.900 0.030 0.000 0.965 50 Y CA -4.640 53.477 58.100 0.027 0.000 1.091 50 Y CB 0.373 38.847 38.460 0.024 0.000 1.182 50 Y HN -0.099 nan 8.280 nan 0.000 0.450 51 P HA 0.110 nan 4.420 nan 0.000 0.259 51 P C -0.441 176.816 177.300 -0.072 0.000 1.211 51 P CA 0.673 63.744 63.100 -0.048 0.000 0.810 51 P CB 0.495 32.202 31.700 0.010 0.000 0.815 52 I N 2.363 122.831 120.570 -0.170 0.000 2.365 52 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 52 I C 0.940 177.015 176.117 -0.070 0.000 1.004 52 I CA -0.510 60.712 61.300 -0.130 0.000 1.311 52 I CB 0.873 38.744 38.000 -0.214 0.000 1.401 52 I HN 0.427 nan 8.210 nan 0.000 0.491 53 A N 4.967 127.770 122.820 -0.029 0.000 2.791 53 A HA -0.274 4.046 4.320 -0.000 0.000 0.292 53 A C 1.017 178.590 177.584 -0.018 0.000 1.487 53 A CA 1.007 53.032 52.037 -0.021 0.000 0.760 53 A CB -1.798 17.182 19.000 -0.033 0.000 1.031 53 A HN 0.887 nan 8.150 nan 0.000 0.503 54 K N -1.615 118.779 120.400 -0.010 0.000 3.193 54 K HA -0.189 4.131 4.320 -0.000 0.000 0.294 54 K C -0.663 175.929 176.600 -0.013 0.000 1.185 54 K CA 1.809 58.093 56.287 -0.005 0.000 0.866 54 K CB -1.242 31.257 32.500 -0.001 0.000 1.227 54 K HN 0.883 nan 8.250 nan 0.000 0.467 55 D N -0.742 119.641 120.400 -0.028 0.000 2.505 55 D HA 0.198 4.838 4.640 -0.000 0.000 0.249 55 D C -1.732 174.543 176.300 -0.042 0.000 1.082 55 D CA -1.752 52.229 54.000 -0.031 0.000 0.839 55 D CB 1.651 42.428 40.800 -0.039 0.000 1.317 55 D HN -0.149 nan 8.370 nan 0.000 0.497 56 P HA -0.025 nan 4.420 nan 0.000 0.240 56 P C -0.234 177.052 177.300 -0.023 0.000 1.190 56 P CA 0.703 63.788 63.100 -0.026 0.000 0.781 56 P CB 0.781 32.477 31.700 -0.007 0.000 0.931 57 Q N -0.675 119.112 119.800 -0.021 0.000 2.495 57 Q HA 0.802 5.142 4.340 -0.000 0.000 0.283 57 Q C -0.120 175.852 176.000 -0.046 0.000 1.097 57 Q CA -0.867 54.933 55.803 -0.006 0.000 0.836 57 Q CB 1.310 30.053 28.738 0.010 0.000 1.426 57 Q HN -0.021 nan 8.270 nan 0.000 0.459 58 G N -0.655 108.108 108.800 -0.061 0.000 2.655 58 G HA2 0.353 4.313 3.960 -0.000 0.000 0.296 58 G HA3 0.353 4.313 3.960 -0.000 0.000 0.296 58 G C -2.239 172.499 174.900 -0.269 0.000 1.485 58 G CA -0.732 44.243 45.100 -0.207 0.000 0.869 58 G HN 0.407 nan 8.290 nan 0.000 0.540 59 Y N 0.841 120.963 120.300 -0.296 0.000 2.359 59 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 59 Y C -0.328 175.380 175.900 -0.321 0.000 1.058 59 Y CA 0.057 58.048 58.100 -0.182 0.000 1.244 59 Y CB 0.617 39.024 38.460 -0.087 0.000 1.187 59 Y HN 0.335 nan 8.280 nan 0.000 0.510 60 F N 6.065 125.998 119.950 -0.028 0.000 2.436 60 F HA 0.554 5.081 4.527 -0.000 0.000 0.340 60 F C -0.748 175.085 175.800 0.054 0.000 1.113 60 F CA -0.649 57.360 58.000 0.015 0.000 1.022 60 F CB 1.071 40.039 39.000 -0.053 0.000 1.128 60 F HN 0.185 nan 8.300 nan 0.000 0.466 61 L N 2.662 124.019 121.223 0.225 0.000 2.408 61 L HA 0.485 4.824 4.340 -0.000 0.000 0.268 61 L C -1.548 175.288 176.870 -0.056 0.000 0.986 61 L CA -0.732 54.127 54.840 0.031 0.000 0.820 61 L CB 2.361 44.426 42.059 0.010 0.000 1.303 61 L HN 0.732 nan 8.230 nan 0.000 0.411 62 W N 3.663 124.666 121.300 -0.494 0.000 2.998 62 W HA 0.631 5.291 4.660 -0.000 0.000 0.335 62 W C -2.027 174.130 176.519 -0.603 0.000 1.110 62 W CA -0.613 56.496 57.345 -0.394 0.000 1.230 62 W CB 1.330 30.699 29.460 -0.151 0.000 1.405 62 W HN 0.237 nan 8.180 nan 0.000 0.493 63 Y N 3.888 123.603 120.300 -0.975 0.000 2.354 63 Y HA 0.223 4.773 4.550 -0.000 0.000 0.330 63 Y C -0.084 175.084 175.900 -1.221 0.000 1.011 63 Y CA -1.201 56.296 58.100 -1.006 0.000 1.099 63 Y CB 1.896 40.109 38.460 -0.411 0.000 1.179 63 Y HN 0.460 nan 8.280 nan 0.000 0.442 64 Q N 4.166 123.284 119.800 -1.137 0.000 2.324 64 Q HA 0.542 4.882 4.340 -0.000 0.000 0.257 64 Q C -1.114 174.770 176.000 -0.194 0.000 1.080 64 Q CA -0.402 55.119 55.803 -0.469 0.000 0.907 64 Q CB 0.435 29.074 28.738 -0.164 0.000 1.274 64 Q HN 0.656 nan 8.270 nan 0.000 0.434 65 V N 1.108 120.963 119.914 -0.100 0.000 3.007 65 V HA 0.697 4.817 4.120 -0.000 0.000 0.311 65 V C -1.176 174.936 176.094 0.030 0.000 1.120 65 V CA -1.137 61.140 62.300 -0.038 0.000 0.980 65 V CB 1.927 33.719 31.823 -0.050 0.000 1.033 65 V HN 0.846 nan 8.190 nan 0.000 0.429 66 E N 4.045 124.262 120.200 0.028 0.000 2.238 66 E HA 0.873 5.223 4.350 -0.000 0.000 0.267 66 E C -0.759 175.890 176.600 0.082 0.000 0.887 66 E CA -1.074 55.358 56.400 0.053 0.000 0.769 66 E CB 2.393 32.095 29.700 0.004 0.000 1.187 66 E HN 0.962 nan 8.360 nan 0.000 0.416 67 M N -0.819 118.867 119.600 0.144 0.000 2.603 67 M HA 0.452 4.932 4.480 -0.000 0.000 0.275 67 M C -2.798 173.596 176.300 0.157 0.000 1.226 67 M CA -2.382 52.996 55.300 0.130 0.000 0.870 67 M CB 1.932 34.595 32.600 0.105 0.000 1.716 67 M HN 0.054 nan 8.290 nan 0.000 0.482 68 P HA 0.118 nan 4.420 nan 0.000 0.252 68 P C -0.526 176.845 177.300 0.119 0.000 1.635 68 P CA 0.738 63.898 63.100 0.100 0.000 1.206 68 P CB -0.227 31.519 31.700 0.075 0.000 1.911 69 E N 0.825 121.129 120.200 0.172 0.000 3.865 69 E HA -0.368 3.982 4.350 -0.000 0.000 0.284 69 E C 1.395 178.071 176.600 0.126 0.000 1.315 69 E CA 2.257 58.765 56.400 0.181 0.000 1.960 69 E CB -1.546 28.220 29.700 0.110 0.000 1.748 69 E HN 0.546 nan 8.360 nan 0.000 0.299 70 D N 1.225 121.673 120.400 0.079 0.000 2.144 70 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 70 D C 1.144 177.460 176.300 0.027 0.000 0.978 70 D CA 1.365 55.394 54.000 0.049 0.000 0.833 70 D CB -0.380 40.447 40.800 0.044 0.000 0.961 70 D HN 0.264 nan 8.370 nan 0.000 0.470 71 R N 0.809 121.336 120.500 0.046 0.000 3.298 71 R HA 0.177 4.517 4.340 -0.000 0.000 0.249 71 R C 1.340 177.612 176.300 -0.046 0.000 1.563 71 R CA -0.214 55.920 56.100 0.058 0.000 1.378 71 R CB 0.190 30.595 30.300 0.175 0.000 1.250 71 R HN 0.133 nan 8.270 nan 0.000 0.580 72 V N 0.739 120.581 119.914 -0.121 0.000 2.379 72 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 72 V C 1.766 177.732 176.094 -0.213 0.000 1.044 72 V CA 1.586 63.729 62.300 -0.261 0.000 1.036 72 V CB -0.236 31.350 31.823 -0.396 0.000 0.664 72 V HN 0.449 nan 8.190 nan 0.000 0.453 73 N N 0.290 118.913 118.700 -0.128 0.000 2.080 73 N HA -0.148 4.592 4.740 -0.000 0.000 0.189 73 N C 1.621 177.084 175.510 -0.078 0.000 1.036 73 N CA 1.566 54.562 53.050 -0.090 0.000 0.846 73 N CB -0.545 37.914 38.487 -0.047 0.000 1.015 73 N HN 0.382 nan 8.380 nan 0.000 0.423 74 D N 1.068 121.451 120.400 -0.028 0.000 2.149 74 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 74 D C 1.909 178.149 176.300 -0.100 0.000 0.990 74 D CA 0.283 54.314 54.000 0.052 0.000 0.839 74 D CB -0.168 40.772 40.800 0.232 0.000 0.948 74 D HN 0.112 nan 8.370 nan 0.000 0.460 75 L N 0.308 121.249 121.223 -0.471 0.000 2.072 75 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 75 L C 2.028 178.651 176.870 -0.413 0.000 1.079 75 L CA 1.547 55.831 54.840 -0.926 0.000 0.752 75 L CB -0.879 40.583 42.059 -0.996 0.000 0.906 75 L HN -0.036 nan 8.230 nan 0.000 0.436 76 A N 0.161 122.824 122.820 -0.262 0.000 1.933 76 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 76 A C 2.338 179.862 177.584 -0.101 0.000 1.175 76 A CA 1.516 53.459 52.037 -0.156 0.000 0.628 76 A CB -0.534 18.390 19.000 -0.126 0.000 0.814 76 A HN 0.459 nan 8.150 nan 0.000 0.444 77 R N -1.061 119.389 120.500 -0.083 0.000 2.115 77 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 77 R C 2.066 178.352 176.300 -0.022 0.000 1.111 77 R CA 1.314 57.393 56.100 -0.035 0.000 0.976 77 R CB -0.122 30.173 30.300 -0.008 0.000 0.870 77 R HN 0.572 nan 8.270 nan 0.000 0.445 78 E N 0.710 120.887 120.200 -0.039 0.000 2.268 78 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 78 E C 1.525 178.114 176.600 -0.019 0.000 0.995 78 E CA 0.918 57.321 56.400 0.004 0.000 0.836 78 E CB 0.022 29.752 29.700 0.050 0.000 0.763 78 E HN 0.300 nan 8.360 nan 0.000 0.491 79 L N -0.838 120.356 121.223 -0.049 0.000 2.127 79 L HA 0.094 4.434 4.340 -0.000 0.000 0.203 79 L C 2.431 179.292 176.870 -0.015 0.000 1.080 79 L CA 0.715 55.536 54.840 -0.030 0.000 0.768 79 L CB -0.337 41.700 42.059 -0.036 0.000 0.924 79 L HN -0.062 nan 8.230 nan 0.000 0.444 80 R N 0.561 121.051 120.500 -0.018 0.000 2.127 80 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 80 R C 2.241 178.538 176.300 -0.005 0.000 1.134 80 R CA 1.264 57.358 56.100 -0.009 0.000 0.975 80 R CB -0.578 29.716 30.300 -0.010 0.000 0.865 80 R HN 0.290 nan 8.270 nan 0.000 0.447 81 I N 0.733 121.302 120.570 -0.002 0.000 2.068 81 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 81 I C 0.998 177.114 176.117 -0.001 0.000 1.046 81 I CA 1.177 62.479 61.300 0.002 0.000 1.306 81 I CB -0.269 37.736 38.000 0.008 0.000 1.023 81 I HN 0.036 nan 8.210 nan 0.000 0.399 82 R N 2.552 123.051 120.500 -0.003 0.000 2.446 82 R HA -0.065 4.275 4.340 -0.000 0.000 0.325 82 R C 0.822 177.116 176.300 -0.010 0.000 0.997 82 R CA 0.260 56.356 56.100 -0.007 0.000 1.010 82 R CB -0.031 30.263 30.300 -0.009 0.000 0.946 82 R HN 0.427 nan 8.270 nan 0.000 0.422 83 D N 2.800 123.194 120.400 -0.010 0.000 2.170 83 D HA -0.270 4.370 4.640 -0.000 0.000 0.193 83 D C 0.742 177.032 176.300 -0.016 0.000 1.004 83 D CA 1.416 55.410 54.000 -0.011 0.000 0.860 83 D CB -0.105 40.689 40.800 -0.010 0.000 0.931 83 D HN 0.360 nan 8.370 nan 0.000 0.448 84 N N 0.100 118.788 118.700 -0.021 0.000 2.364 84 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 84 N C 0.082 175.574 175.510 -0.031 0.000 1.022 84 N CA 0.321 53.354 53.050 -0.029 0.000 0.883 84 N CB 0.027 38.493 38.487 -0.035 0.000 0.965 84 N HN 0.168 nan 8.380 nan 0.000 0.438 85 V N 4.080 123.981 119.914 -0.023 0.000 2.377 85 V HA 0.009 4.129 4.120 -0.000 0.000 0.254 85 V C 1.556 177.637 176.094 -0.022 0.000 1.060 85 V CA 0.021 62.309 62.300 -0.019 0.000 1.068 85 V CB 0.232 32.050 31.823 -0.008 0.000 1.113 85 V HN 0.169 nan 8.190 nan 0.000 0.484 86 R N 3.498 123.976 120.500 -0.038 0.000 2.062 86 R HA 0.082 4.422 4.340 -0.000 0.000 0.231 86 R C 0.630 176.917 176.300 -0.022 0.000 1.136 86 R CA 0.913 56.989 56.100 -0.041 0.000 0.948 86 R CB -0.003 30.248 30.300 -0.080 0.000 0.845 86 R HN 0.440 nan 8.270 nan 0.000 0.430 87 R N 0.548 121.037 120.500 -0.019 0.000 2.750 87 R HA 0.484 4.824 4.340 -0.000 0.000 0.281 87 R C -1.055 175.259 176.300 0.023 0.000 0.972 87 R CA -0.830 55.278 56.100 0.013 0.000 0.912 87 R CB 2.587 32.906 30.300 0.030 0.000 1.187 87 R HN -0.126 nan 8.270 nan 0.000 0.464 88 V N 3.598 123.529 119.914 0.028 0.000 2.443 88 V HA 0.456 4.576 4.120 -0.000 0.000 0.293 88 V C -0.714 175.401 176.094 0.034 0.000 1.021 88 V CA -0.744 61.571 62.300 0.026 0.000 0.848 88 V CB 1.613 33.437 31.823 0.002 0.000 0.998 88 V HN 0.712 nan 8.190 nan 0.000 0.424 89 M N 7.153 126.784 119.600 0.051 0.000 2.213 89 M HA 0.687 5.167 4.480 -0.000 0.000 0.286 89 M C -1.915 174.421 176.300 0.059 0.000 1.008 89 M CA -0.389 54.947 55.300 0.059 0.000 0.937 89 M CB 1.819 34.472 32.600 0.089 0.000 1.600 89 M HN 0.405 nan 8.290 nan 0.000 0.450 90 V N 6.383 126.314 119.914 0.028 0.000 2.417 90 V HA 0.893 5.013 4.120 -0.000 0.000 0.291 90 V C -1.598 174.537 176.094 0.068 0.000 1.024 90 V CA -0.397 61.913 62.300 0.016 0.000 0.861 90 V CB 1.820 33.582 31.823 -0.102 0.000 0.985 90 V HN 0.758 nan 8.190 nan 0.000 0.436 91 V N 7.067 127.068 119.914 0.145 0.000 2.487 91 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 91 V C 0.096 176.363 176.094 0.288 0.000 1.028 91 V CA -1.111 61.300 62.300 0.185 0.000 0.860 91 V CB 1.734 33.660 31.823 0.172 0.000 0.991 91 V HN 0.908 nan 8.190 nan 0.000 0.427 92 K N 2.208 122.787 120.400 0.299 0.000 2.491 92 K HA 0.078 4.398 4.320 -0.000 0.000 0.279 92 K C 0.458 177.118 176.600 0.100 0.000 1.026 92 K CA 0.200 56.621 56.287 0.224 0.000 1.070 92 K CB 0.255 32.833 32.500 0.130 0.000 0.887 92 K HN 0.638 nan 8.250 nan 0.000 0.481 93 S N 3.453 119.157 115.700 0.008 0.000 2.686 93 S HA 0.015 4.485 4.470 -0.000 0.000 0.324 93 S C -0.264 174.349 174.600 0.022 0.000 1.172 93 S CA -0.274 57.949 58.200 0.039 0.000 1.127 93 S CB 0.070 63.279 63.200 0.015 0.000 1.338 93 S HN 0.349 nan 8.310 nan 0.000 0.547 94 Q N 1.981 121.812 119.800 0.050 0.000 2.214 94 Q HA 0.389 4.729 4.340 -0.000 0.000 0.251 94 Q C 0.534 176.569 176.000 0.058 0.000 0.936 94 Q CA -0.768 55.061 55.803 0.042 0.000 0.894 94 Q CB 1.076 29.838 28.738 0.041 0.000 1.252 94 Q HN 0.636 nan 8.270 nan 0.000 0.448 95 E N 1.219 121.451 120.200 0.052 0.000 4.416 95 E HA 0.411 4.761 4.350 -0.000 0.000 0.416 95 E C -1.916 174.723 176.600 0.065 0.000 1.099 95 E CA -0.989 55.444 56.400 0.056 0.000 2.560 95 E CB -0.929 28.799 29.700 0.046 0.000 1.873 95 E HN 0.370 nan 8.360 nan 0.000 0.726 96 P HA 0.353 nan 4.420 nan 0.000 0.285 96 P C -1.606 175.781 177.300 0.146 0.000 1.280 96 P CA -0.639 62.507 63.100 0.076 0.000 0.862 96 P CB 0.614 32.331 31.700 0.028 0.000 1.153 97 F N 0.442 120.389 119.950 -0.005 0.000 2.551 97 F HA 0.524 5.051 4.527 -0.000 0.000 0.316 97 F C -1.531 174.264 175.800 -0.008 0.000 1.089 97 F CA -1.191 56.806 58.000 -0.005 0.000 0.915 97 F CB 1.499 40.497 39.000 -0.003 0.000 1.186 97 F HN 0.148 nan 8.300 nan 0.000 0.456 98 L N 5.674 126.299 121.223 -0.997 0.000 2.257 98 L HA 0.747 5.087 4.340 -0.000 0.000 0.290 98 L C -0.639 175.550 176.870 -1.135 0.000 1.044 98 L CA -0.442 53.928 54.840 -0.783 0.000 0.810 98 L CB 0.805 42.607 42.059 -0.429 0.000 1.193 98 L HN 0.881 nan 8.230 nan 0.000 0.425 99 A N 4.128 126.599 122.820 -0.582 0.000 2.330 99 A HA 0.387 4.707 4.320 -0.000 0.000 0.327 99 A C 0.023 177.528 177.584 -0.132 0.000 1.155 99 A CA -0.550 51.337 52.037 -0.250 0.000 0.803 99 A CB 0.810 19.843 19.000 0.054 0.000 1.208 99 A HN 0.836 nan 8.150 nan 0.000 0.477 100 N N 0.120 118.773 118.700 -0.078 0.000 2.525 100 N HA -0.142 4.598 4.740 -0.000 0.000 0.283 100 N C 0.209 175.674 175.510 -0.075 0.000 1.259 100 N CA 0.624 53.641 53.050 -0.055 0.000 0.689 100 N CB -0.587 37.882 38.487 -0.031 0.000 0.899 100 N HN 1.287 nan 8.380 nan 0.000 0.541 101 A N 0.000 122.771 122.820 -0.081 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 101 A CB 0.000 18.952 19.000 -0.081 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486