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 2z0r_1_B DATA FIRST_RESID 4 DATA SEQUENCE DLSGTWYVLE GDPGEHLVVE ALGERLSGIW TSRELAEAFL AHHPHLGXRV DATA SEQUENCE SALESRALKE AYLRALGXLQ VEAVXVDYRP GTHRAQVARV KDLLEEVRRA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.348 176.300 0.080 0.000 2.045 4 D CA 0.000 54.026 54.000 0.044 0.000 0.868 4 D CB 0.000 40.831 40.800 0.052 0.000 0.688 5 L N 0.707 122.005 121.223 0.126 0.000 2.607 5 L HA 0.099 4.439 4.340 -0.000 0.000 0.228 5 L C 1.141 178.254 176.870 0.405 0.000 1.123 5 L CA 0.326 55.330 54.840 0.274 0.000 0.890 5 L CB -0.697 41.527 42.059 0.275 0.000 1.103 5 L HN 0.542 nan 8.230 nan 0.000 0.468 6 S N -0.509 115.313 115.700 0.203 0.000 2.600 6 S HA 0.573 5.043 4.470 -0.000 0.000 0.265 6 S C 0.653 175.327 174.600 0.124 0.000 1.325 6 S CA 0.207 58.479 58.200 0.121 0.000 1.002 6 S CB 1.678 64.917 63.200 0.065 0.000 0.921 6 S HN 0.468 nan 8.310 nan 0.000 0.554 7 G N 0.462 109.287 108.800 0.041 0.000 2.746 7 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.685 7 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.685 7 G C -0.287 174.631 174.900 0.030 0.000 1.350 7 G CA -0.594 44.536 45.100 0.050 0.000 0.837 7 G HN 1.207 nan 8.290 nan 0.000 0.564 8 T N 1.325 115.880 114.554 0.002 0.000 2.905 8 T HA 0.263 4.613 4.350 -0.000 0.000 0.299 8 T C 0.081 174.763 174.700 -0.030 0.000 1.024 8 T CA 0.795 62.808 62.100 -0.146 0.000 1.151 8 T CB 0.202 68.899 68.868 -0.285 0.000 0.987 8 T HN 0.483 nan 8.240 nan 0.000 0.535 9 W N 2.867 123.973 121.300 -0.323 0.000 2.417 9 W HA 0.447 5.107 4.660 -0.000 0.000 0.317 9 W C -0.591 175.671 176.519 -0.428 0.000 1.121 9 W CA -1.469 55.737 57.345 -0.231 0.000 1.208 9 W CB 0.044 29.386 29.460 -0.196 0.000 1.253 9 W HN 0.592 nan 8.180 nan 0.000 0.533 10 Y N 2.430 122.857 120.300 0.212 0.000 2.328 10 Y HA 0.471 5.021 4.550 0.000 0.000 0.337 10 Y C 0.476 176.501 175.900 0.208 0.000 0.966 10 Y CA -0.982 57.219 58.100 0.169 0.000 1.136 10 Y CB 1.260 39.828 38.460 0.179 0.000 1.170 10 Y HN 0.191 nan 8.280 nan 0.000 0.470 11 V N 0.976 121.010 119.914 0.200 0.000 3.141 11 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 11 V C -1.324 174.913 176.094 0.238 0.000 1.157 11 V CA -1.315 61.101 62.300 0.193 0.000 1.041 11 V CB 2.101 33.772 31.823 -0.254 0.000 1.071 11 V HN 0.462 nan 8.190 nan 0.000 0.441 12 L N 2.035 123.446 121.223 0.313 0.000 2.289 12 L HA 0.723 5.063 4.340 -0.000 0.000 0.285 12 L C -0.046 177.002 176.870 0.297 0.000 1.049 12 L CA 0.428 55.423 54.840 0.258 0.000 0.804 12 L CB 1.104 43.323 42.059 0.265 0.000 1.195 12 L HN 1.014 nan 8.230 nan 0.000 0.428 13 E N 1.057 121.374 120.200 0.196 0.000 2.308 13 E HA 0.596 4.946 4.350 -0.000 0.000 0.275 13 E C -0.531 176.095 176.600 0.044 0.000 0.890 13 E CA -0.408 56.058 56.400 0.109 0.000 0.754 13 E CB 1.720 31.484 29.700 0.108 0.000 1.207 13 E HN 0.618 nan 8.360 nan 0.000 0.426 14 G N 2.639 111.437 108.800 -0.004 0.000 3.387 14 G HA2 0.110 4.070 3.960 -0.000 0.000 0.195 14 G HA3 0.110 4.070 3.960 -0.000 0.000 0.195 14 G C -0.102 174.789 174.900 -0.015 0.000 1.853 14 G CA -0.202 44.902 45.100 0.007 0.000 0.879 14 G HN 0.584 nan 8.290 nan 0.000 0.651 15 D N 2.166 122.554 120.400 -0.021 0.000 2.400 15 D HA 0.195 4.835 4.640 -0.000 0.000 0.238 15 D C -1.960 174.309 176.300 -0.052 0.000 1.157 15 D CA -0.537 53.450 54.000 -0.022 0.000 0.889 15 D CB 0.968 41.758 40.800 -0.016 0.000 1.199 15 D HN 0.006 nan 8.370 nan 0.000 0.436 16 P HA -0.058 nan 4.420 nan 0.000 0.260 16 P C 0.794 178.046 177.300 -0.080 0.000 1.172 16 P CA 0.532 63.607 63.100 -0.042 0.000 0.760 16 P CB 0.550 32.247 31.700 -0.004 0.000 0.773 17 G N 2.928 111.626 108.800 -0.169 0.000 2.268 17 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.240 17 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.240 17 G C 0.075 174.786 174.900 -0.315 0.000 1.010 17 G CA 0.292 45.287 45.100 -0.176 0.000 0.618 17 G HN 0.730 nan 8.290 nan 0.000 0.516 18 E N 1.214 121.243 120.200 -0.285 0.000 1.936 18 E HA 0.549 4.899 4.350 -0.000 0.000 0.267 18 E C -0.134 176.342 176.600 -0.206 0.000 1.076 18 E CA -0.754 55.544 56.400 -0.169 0.000 0.870 18 E CB 0.005 29.668 29.700 -0.061 0.000 1.093 18 E HN 0.653 nan 8.360 nan 0.000 0.411 19 H N 1.384 120.521 119.070 0.112 0.000 2.488 19 H HA 0.243 4.799 4.556 -0.000 0.000 0.347 19 H C -0.399 175.004 175.328 0.125 0.000 1.174 19 H CA -1.016 55.126 56.048 0.155 0.000 1.307 19 H CB 1.146 31.052 29.762 0.239 0.000 1.517 19 H HN 0.462 nan 8.280 nan 0.000 0.554 20 L N 2.345 123.736 121.223 0.279 0.000 2.418 20 L HA 0.196 4.536 4.340 -0.000 0.000 0.274 20 L C -1.056 175.900 176.870 0.145 0.000 1.135 20 L CA 0.160 55.116 54.840 0.194 0.000 0.870 20 L CB -0.051 42.141 42.059 0.221 0.000 1.154 20 L HN 0.357 nan 8.230 nan 0.000 0.462 21 V N 6.019 125.992 119.914 0.097 0.000 2.540 21 V HA 0.563 4.683 4.120 -0.000 0.000 0.302 21 V C -0.454 175.659 176.094 0.033 0.000 1.035 21 V CA -0.633 61.697 62.300 0.050 0.000 0.873 21 V CB 1.971 33.817 31.823 0.039 0.000 0.992 21 V HN 0.533 nan 8.190 nan 0.000 0.428 22 V N 3.780 123.694 119.914 -0.000 0.000 2.604 22 V HA 0.477 4.597 4.120 -0.000 0.000 0.305 22 V C -0.327 175.754 176.094 -0.022 0.000 1.043 22 V CA -0.798 61.498 62.300 -0.007 0.000 0.888 22 V CB 2.092 33.895 31.823 -0.032 0.000 0.995 22 V HN 0.899 nan 8.190 nan 0.000 0.429 23 E N 3.017 123.212 120.200 -0.008 0.000 2.055 23 E HA 0.721 5.071 4.350 -0.000 0.000 0.274 23 E C -0.299 176.294 176.600 -0.012 0.000 0.949 23 E CA -0.161 56.232 56.400 -0.012 0.000 0.775 23 E CB 1.723 31.422 29.700 -0.002 0.000 1.097 23 E HN 0.886 nan 8.360 nan 0.000 0.404 24 A N 2.475 125.281 122.820 -0.023 0.000 2.610 24 A HA 0.493 4.813 4.320 -0.000 0.000 0.291 24 A C -0.231 177.341 177.584 -0.020 0.000 1.086 24 A CA -0.766 51.261 52.037 -0.017 0.000 0.677 24 A CB 0.682 19.668 19.000 -0.024 0.000 1.278 24 A HN 0.651 nan 8.150 nan 0.000 0.414 25 L N -0.303 120.914 121.223 -0.009 0.000 4.001 25 L HA -0.270 4.070 4.340 -0.000 0.000 0.413 25 L C 1.260 178.123 176.870 -0.012 0.000 1.185 25 L CA 0.769 55.604 54.840 -0.009 0.000 0.963 25 L CB -2.000 40.049 42.059 -0.016 0.000 1.976 25 L HN 2.508 nan 8.230 nan 0.000 0.939 26 G N -0.090 108.704 108.800 -0.010 0.000 2.198 26 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 26 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 26 G C 0.013 174.904 174.900 -0.015 0.000 1.025 26 G CA 1.118 46.212 45.100 -0.010 0.000 0.769 26 G HN 0.724 nan 8.290 nan 0.000 0.507 27 E N -1.581 118.606 120.200 -0.021 0.000 2.447 27 E HA 0.593 4.943 4.350 -0.000 0.000 0.279 27 E C -0.445 176.137 176.600 -0.030 0.000 1.053 27 E CA -1.209 55.175 56.400 -0.026 0.000 0.840 27 E CB 1.044 30.724 29.700 -0.033 0.000 1.409 27 E HN 0.195 nan 8.360 nan 0.000 0.461 28 R N 1.416 121.896 120.500 -0.034 0.000 2.207 28 R HA 0.440 4.780 4.340 -0.000 0.000 0.334 28 R C -0.764 175.505 176.300 -0.052 0.000 1.013 28 R CA -0.245 55.834 56.100 -0.034 0.000 0.858 28 R CB 0.492 30.775 30.300 -0.027 0.000 1.094 28 R HN 0.284 nan 8.270 nan 0.000 0.457 29 L N 1.007 122.194 121.223 -0.061 0.000 2.342 29 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 29 L C 0.274 177.091 176.870 -0.087 0.000 1.008 29 L CA -0.539 54.246 54.840 -0.091 0.000 0.818 29 L CB 1.950 43.937 42.059 -0.120 0.000 1.296 29 L HN 0.529 nan 8.230 nan 0.000 0.427 30 S N 0.119 115.754 115.700 -0.109 0.000 2.855 30 S HA 0.924 5.394 4.470 -0.000 0.000 0.308 30 S C -0.646 173.839 174.600 -0.191 0.000 1.077 30 S CA -0.132 58.024 58.200 -0.073 0.000 0.896 30 S CB 1.953 65.146 63.200 -0.011 0.000 1.339 30 S HN 0.800 nan 8.310 nan 0.000 0.602 31 G N 0.284 108.965 108.800 -0.199 0.000 2.706 31 G HA2 0.697 4.657 3.960 -0.000 0.000 0.297 31 G HA3 0.697 4.657 3.960 -0.000 0.000 0.297 31 G C -1.883 172.650 174.900 -0.612 0.000 1.403 31 G CA -0.500 44.233 45.100 -0.613 0.000 0.954 31 G HN 0.661 nan 8.290 nan 0.000 0.500 32 I N 0.935 120.977 120.570 -0.880 0.000 2.533 32 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 32 I C -0.869 174.814 176.117 -0.723 0.000 1.056 32 I CA -0.768 60.170 61.300 -0.603 0.000 1.057 32 I CB 2.378 39.985 38.000 -0.655 0.000 1.240 32 I HN 0.343 nan 8.210 nan 0.000 0.423 33 W N 3.651 124.910 121.300 -0.068 0.000 2.666 33 W HA 0.248 4.908 4.660 0.000 0.000 0.334 33 W C 0.925 177.517 176.519 0.122 0.000 1.051 33 W CA -0.600 56.748 57.345 0.004 0.000 1.224 33 W CB 2.174 31.648 29.460 0.023 0.000 1.405 33 W HN 0.529 nan 8.180 nan 0.000 0.513 34 T N -1.342 113.363 114.554 0.251 0.000 3.169 34 T HA 0.093 4.443 4.350 -0.000 0.000 0.250 34 T C 0.382 175.249 174.700 0.278 0.000 1.111 34 T CA 0.129 62.386 62.100 0.262 0.000 1.010 34 T CB -0.141 68.806 68.868 0.131 0.000 0.984 34 T HN 0.301 nan 8.240 nan 0.000 0.537 35 S N -0.602 115.178 115.700 0.133 0.000 2.543 35 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 35 S C 0.383 174.534 174.600 -0.747 0.000 1.149 35 S CA -1.085 56.933 58.200 -0.302 0.000 0.866 35 S CB 1.986 65.117 63.200 -0.115 0.000 1.111 35 S HN 0.161 nan 8.310 nan 0.000 0.457 36 R N 1.202 120.922 120.500 -1.300 0.000 2.105 36 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 36 R C 1.699 177.783 176.300 -0.360 0.000 1.135 36 R CA 2.165 57.754 56.100 -0.852 0.000 0.967 36 R CB -0.362 29.612 30.300 -0.543 0.000 0.861 36 R HN 0.870 nan 8.270 nan 0.000 0.442 37 E N 0.234 120.271 120.200 -0.271 0.000 2.051 37 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 37 E C 2.027 178.545 176.600 -0.137 0.000 0.991 37 E CA 1.530 57.834 56.400 -0.160 0.000 0.799 37 E CB -0.070 29.565 29.700 -0.109 0.000 0.748 37 E HN 0.364 nan 8.360 nan 0.000 0.449 38 L N 0.264 121.427 121.223 -0.100 0.000 2.083 38 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 38 L C 2.530 179.243 176.870 -0.261 0.000 1.083 38 L CA 0.963 55.785 54.840 -0.029 0.000 0.752 38 L CB -0.415 41.745 42.059 0.169 0.000 0.899 38 L HN 0.162 nan 8.230 nan 0.000 0.433 39 A N -0.117 122.498 122.820 -0.341 0.000 1.897 39 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 39 A C 2.154 179.474 177.584 -0.440 0.000 1.181 39 A CA 1.319 52.943 52.037 -0.689 0.000 0.620 39 A CB -0.339 18.521 19.000 -0.233 0.000 0.821 39 A HN 0.419 nan 8.150 nan 0.000 0.443 40 E N -0.125 119.923 120.200 -0.254 0.000 2.150 40 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 40 E C 2.266 178.743 176.600 -0.206 0.000 0.985 40 E CA 0.731 57.018 56.400 -0.188 0.000 0.814 40 E CB -0.254 29.361 29.700 -0.142 0.000 0.752 40 E HN 0.617 nan 8.360 nan 0.000 0.466 41 A N 1.225 123.925 122.820 -0.199 0.000 1.877 41 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 41 A C 1.989 179.437 177.584 -0.228 0.000 1.186 41 A CA 1.212 53.122 52.037 -0.212 0.000 0.620 41 A CB -0.783 18.158 19.000 -0.098 0.000 0.822 41 A HN 0.358 nan 8.150 nan 0.000 0.443 42 F N 0.202 119.986 119.950 -0.278 0.000 2.134 42 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 42 F C 1.921 177.687 175.800 -0.057 0.000 1.097 42 F CA 1.642 59.568 58.000 -0.123 0.000 1.264 42 F CB -0.191 38.556 39.000 -0.421 0.000 1.001 42 F HN 0.189 nan 8.300 nan 0.000 0.479 43 L N -0.026 121.106 121.223 -0.151 0.000 2.046 43 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 43 L C 2.606 179.349 176.870 -0.213 0.000 1.077 43 L CA 1.458 56.208 54.840 -0.149 0.000 0.747 43 L CB -0.819 41.174 42.059 -0.111 0.000 0.896 43 L HN 0.296 nan 8.230 nan 0.000 0.432 44 A N -1.182 121.470 122.820 -0.280 0.000 2.019 44 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 44 A C 1.652 179.023 177.584 -0.355 0.000 1.164 44 A CA 1.581 53.422 52.037 -0.327 0.000 0.644 44 A CB -0.872 17.890 19.000 -0.398 0.000 0.805 44 A HN 0.678 nan 8.150 nan 0.000 0.449 45 H N -2.456 116.449 119.070 -0.275 0.000 2.539 45 H HA 0.156 4.712 4.556 -0.000 0.000 0.269 45 H C -0.498 174.286 175.328 -0.907 0.000 0.980 45 H CA 0.090 55.858 56.048 -0.467 0.000 1.152 45 H CB 0.192 29.711 29.762 -0.405 0.000 1.407 45 H HN 0.648 nan 8.280 nan 0.000 0.564 46 H N 0.079 118.961 119.070 -0.313 0.000 2.490 46 H HA 0.166 4.722 4.556 -0.000 0.000 0.230 46 H C -2.396 172.792 175.328 -0.233 0.000 1.417 46 H CA -1.694 54.182 56.048 -0.288 0.000 1.449 46 H CB 0.589 30.097 29.762 -0.423 0.000 1.649 46 H HN 0.257 nan 8.280 nan 0.000 0.519 47 P HA 0.126 nan 4.420 nan 0.000 0.282 47 P C -0.221 176.885 177.300 -0.322 0.000 1.287 47 P CA -0.276 62.589 63.100 -0.392 0.000 0.792 47 P CB 1.332 32.609 31.700 -0.704 0.000 1.163 48 H N -2.651 116.421 119.070 0.004 0.000 3.047 48 H HA -0.126 4.430 4.556 -0.000 0.000 0.263 48 H C 0.533 175.877 175.328 0.026 0.000 1.168 48 H CA 0.159 56.213 56.048 0.011 0.000 1.152 48 H CB -2.200 27.566 29.762 0.006 0.000 1.278 48 H HN 0.206 nan 8.280 nan 0.000 0.339 49 L N 0.154 121.440 121.223 0.104 0.000 2.728 49 L HA 0.303 4.643 4.340 -0.000 0.000 0.238 49 L C 1.596 178.513 176.870 0.078 0.000 1.143 49 L CA 0.309 55.206 54.840 0.094 0.000 0.937 49 L CB 0.559 42.677 42.059 0.099 0.000 1.225 49 L HN 0.564 nan 8.230 nan 0.000 0.507 53 V N -0.788 119.158 119.914 0.053 0.000 2.614 53 V HA 0.694 4.814 4.120 -0.000 0.000 0.291 53 V C -0.037 176.125 176.094 0.113 0.000 1.049 53 V CA -0.159 62.193 62.300 0.086 0.000 1.038 53 V CB 1.359 33.224 31.823 0.071 0.000 0.980 53 V HN 0.735 nan 8.190 nan 0.000 0.481 54 S N 3.436 119.215 115.700 0.132 0.000 2.500 54 S HA 0.815 5.285 4.470 -0.000 0.000 0.301 54 S C -0.198 174.430 174.600 0.047 0.000 1.092 54 S CA -0.040 58.216 58.200 0.094 0.000 1.030 54 S CB 1.378 64.636 63.200 0.097 0.000 1.031 54 S HN 1.676 nan 8.310 nan 0.000 0.483 55 A N 4.769 127.580 122.820 -0.016 0.000 2.292 55 A HA 0.690 5.009 4.320 -0.000 0.000 0.319 55 A C -0.621 176.846 177.584 -0.196 0.000 1.206 55 A CA -0.634 51.270 52.037 -0.222 0.000 0.835 55 A CB 0.226 19.109 19.000 -0.196 0.000 1.164 55 A HN 0.857 nan 8.150 nan 0.000 0.505 56 L N 3.128 124.195 121.223 -0.260 0.000 2.321 56 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 56 L C 0.170 176.882 176.870 -0.263 0.000 1.050 56 L CA -0.276 54.443 54.840 -0.201 0.000 0.893 56 L CB 0.686 42.644 42.059 -0.169 0.000 1.272 56 L HN 0.831 nan 8.230 nan 0.000 0.435 57 E N 0.237 120.313 120.200 -0.205 0.000 2.230 57 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 57 E C 0.989 177.480 176.600 -0.180 0.000 0.987 57 E CA 0.361 56.651 56.400 -0.183 0.000 0.841 57 E CB 0.259 29.890 29.700 -0.115 0.000 0.783 57 E HN 0.639 nan 8.360 nan 0.000 0.481 58 S N -0.456 115.142 115.700 -0.171 0.000 2.745 58 S HA 0.343 4.813 4.470 -0.000 0.000 0.292 58 S C 0.995 175.466 174.600 -0.215 0.000 1.133 58 S CA -0.937 57.167 58.200 -0.159 0.000 0.998 58 S CB 2.127 65.264 63.200 -0.105 0.000 1.087 58 S HN -0.097 nan 8.310 nan 0.000 0.551 59 R N 0.315 120.708 120.500 -0.179 0.000 2.075 59 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 59 R C 2.366 178.571 176.300 -0.159 0.000 1.126 59 R CA 1.623 57.606 56.100 -0.195 0.000 0.963 59 R CB -1.546 28.675 30.300 -0.133 0.000 0.858 59 R HN 0.861 nan 8.270 nan 0.000 0.435 60 A N 1.239 123.994 122.820 -0.108 0.000 1.883 60 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 60 A C 2.416 179.962 177.584 -0.063 0.000 1.186 60 A CA 1.314 53.309 52.037 -0.070 0.000 0.624 60 A CB -0.631 18.340 19.000 -0.049 0.000 0.822 60 A HN 0.317 nan 8.150 nan 0.000 0.444 61 L N -0.987 120.188 121.223 -0.080 0.000 2.093 61 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 61 L C 2.591 179.434 176.870 -0.045 0.000 1.085 61 L CA 1.634 56.445 54.840 -0.049 0.000 0.755 61 L CB -0.404 41.615 42.059 -0.067 0.000 0.904 61 L HN 0.364 nan 8.230 nan 0.000 0.435 62 K N -0.186 120.102 120.400 -0.188 0.000 2.057 62 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 62 K C 2.036 178.614 176.600 -0.038 0.000 1.049 62 K CA 1.424 57.542 56.287 -0.282 0.000 0.931 62 K CB -0.048 31.903 32.500 -0.915 0.000 0.714 62 K HN 0.113 nan 8.250 nan 0.000 0.440 63 E N 1.014 121.169 120.200 -0.074 0.000 2.051 63 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 63 E C 1.821 178.442 176.600 0.035 0.000 0.991 63 E CA 1.456 57.849 56.400 -0.010 0.000 0.799 63 E CB -0.149 29.528 29.700 -0.037 0.000 0.748 63 E HN 0.289 nan 8.360 nan 0.000 0.449 64 A N -0.310 122.535 122.820 0.041 0.000 1.940 64 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 64 A C 2.176 179.816 177.584 0.092 0.000 1.176 64 A CA 1.649 53.721 52.037 0.059 0.000 0.631 64 A CB -1.006 18.033 19.000 0.065 0.000 0.814 64 A HN 0.548 nan 8.150 nan 0.000 0.446 65 Y N 0.577 120.883 120.300 0.010 0.000 2.145 65 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 65 Y C 1.949 177.846 175.900 -0.006 0.000 1.145 65 Y CA 1.786 59.875 58.100 -0.018 0.000 1.148 65 Y CB -0.391 38.083 38.460 0.023 0.000 0.981 65 Y HN 0.226 nan 8.280 nan 0.000 0.507 66 L N -0.321 120.874 121.223 -0.048 0.000 2.046 66 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 66 L C 2.677 179.466 176.870 -0.135 0.000 1.077 66 L CA 1.263 56.031 54.840 -0.120 0.000 0.747 66 L CB -0.568 41.525 42.059 0.057 0.000 0.896 66 L HN 0.141 nan 8.230 nan 0.000 0.432 67 R N 0.307 120.768 120.500 -0.065 0.000 2.083 67 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 67 R C 2.326 178.586 176.300 -0.067 0.000 1.137 67 R CA 1.592 57.664 56.100 -0.046 0.000 0.951 67 R CB -0.891 29.401 30.300 -0.013 0.000 0.851 67 R HN 0.375 nan 8.270 nan 0.000 0.434 68 A N 1.460 124.231 122.820 -0.083 0.000 1.933 68 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 68 A C 2.389 179.900 177.584 -0.122 0.000 1.175 68 A CA 1.030 53.033 52.037 -0.056 0.000 0.628 68 A CB -0.543 18.473 19.000 0.027 0.000 0.814 68 A HN 0.180 nan 8.150 nan 0.000 0.444 69 L N -0.424 120.628 121.223 -0.285 0.000 2.131 69 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 69 L C 1.963 178.750 176.870 -0.139 0.000 1.092 69 L CA 0.328 55.006 54.840 -0.269 0.000 0.759 69 L CB -1.039 40.782 42.059 -0.397 0.000 0.903 69 L HN 0.496 nan 8.230 nan 0.000 0.435 73 Q N -0.095 119.687 119.800 -0.030 0.000 2.468 73 Q HA -0.153 4.187 4.340 -0.000 0.000 0.289 73 Q C -0.252 175.724 176.000 -0.039 0.000 1.299 73 Q CA 0.532 56.316 55.803 -0.031 0.000 0.838 73 Q CB -1.695 27.031 28.738 -0.020 0.000 1.195 73 Q HN 0.203 nan 8.270 nan 0.000 0.456 74 V N 0.876 120.755 119.914 -0.057 0.000 2.394 74 V HA 0.169 4.289 4.120 -0.000 0.000 0.282 74 V C 0.916 176.964 176.094 -0.077 0.000 1.031 74 V CA -0.154 62.105 62.300 -0.068 0.000 0.881 74 V CB 1.729 33.499 31.823 -0.089 0.000 0.982 74 V HN 0.198 nan 8.190 nan 0.000 0.451 75 E N 2.846 123.006 120.200 -0.066 0.000 2.548 75 E HA 0.496 4.846 4.350 -0.000 0.000 0.206 75 E C 0.057 176.614 176.600 -0.071 0.000 1.005 75 E CA 0.147 56.509 56.400 -0.063 0.000 0.951 75 E CB 1.353 31.025 29.700 -0.046 0.000 1.035 75 E HN 0.803 nan 8.360 nan 0.000 0.470 76 A N -0.094 122.674 122.820 -0.087 0.000 2.604 76 A HA 0.617 4.937 4.320 -0.000 0.000 0.295 76 A C -0.669 176.837 177.584 -0.130 0.000 1.067 76 A CA -0.415 51.562 52.037 -0.100 0.000 0.683 76 A CB 1.121 20.070 19.000 -0.084 0.000 1.281 76 A HN -0.006 nan 8.150 nan 0.000 0.407 80 D N 1.925 122.022 120.400 -0.505 0.000 2.686 80 D HA -0.230 4.410 4.640 -0.000 0.000 0.235 80 D C -0.245 176.036 176.300 -0.032 0.000 1.160 80 D CA 1.071 54.940 54.000 -0.218 0.000 0.645 80 D CB -0.508 40.273 40.800 -0.032 0.000 1.039 80 D HN 0.734 nan 8.370 nan 0.000 0.423 81 Y N 1.308 121.465 120.300 -0.238 0.000 2.497 81 Y HA 0.244 4.794 4.550 0.000 0.000 0.334 81 Y C 1.122 177.225 175.900 0.339 0.000 1.199 81 Y CA 0.323 58.438 58.100 0.025 0.000 1.425 81 Y CB 0.560 38.970 38.460 -0.083 0.000 1.291 81 Y HN 0.292 nan 8.280 nan 0.000 0.562 82 R N 3.620 123.852 120.500 -0.448 0.000 2.765 82 R HA 0.371 4.711 4.340 -0.000 0.000 0.277 82 R C -3.271 172.828 176.300 -0.336 0.000 1.028 82 R CA -1.956 54.052 56.100 -0.153 0.000 0.860 82 R CB 0.135 30.494 30.300 0.097 0.000 1.270 82 R HN 0.327 nan 8.270 nan 0.000 0.484 83 P HA 0.154 nan 4.420 nan 0.000 0.262 83 P C -0.624 176.636 177.300 -0.067 0.000 1.455 83 P CA 0.363 63.407 63.100 -0.093 0.000 1.217 83 P CB 0.450 32.129 31.700 -0.035 0.000 1.625 84 G N 0.460 109.204 108.800 -0.094 0.000 2.735 84 G HA2 0.377 4.337 3.960 -0.000 0.000 0.301 84 G HA3 0.377 4.337 3.960 -0.000 0.000 0.301 84 G C 0.411 175.319 174.900 0.014 0.000 1.279 84 G CA -0.295 44.796 45.100 -0.015 0.000 1.019 84 G HN 0.223 nan 8.290 nan 0.000 0.497 85 T N -1.716 112.879 114.554 0.069 0.000 3.014 85 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 85 T C 0.262 174.916 174.700 -0.077 0.000 1.060 85 T CA 0.264 62.357 62.100 -0.011 0.000 1.040 85 T CB -0.254 68.581 68.868 -0.056 0.000 0.971 85 T HN 0.431 nan 8.240 nan 0.000 0.497 86 H N 2.176 121.234 119.070 -0.019 0.000 2.482 86 H HA 0.478 5.034 4.556 -0.000 0.000 0.344 86 H C 0.392 175.712 175.328 -0.012 0.000 1.151 86 H CA -0.790 55.249 56.048 -0.014 0.000 1.300 86 H CB 0.621 30.375 29.762 -0.014 0.000 1.494 86 H HN 0.283 nan 8.280 nan 0.000 0.542 87 R N 1.579 122.139 120.500 0.100 0.000 2.502 87 R HA 0.321 4.661 4.340 -0.000 0.000 0.292 87 R C -0.115 176.224 176.300 0.066 0.000 0.998 87 R CA -0.261 55.877 56.100 0.063 0.000 1.056 87 R CB 0.159 30.484 30.300 0.042 0.000 0.939 87 R HN 0.633 nan 8.270 nan 0.000 0.411 88 A N 3.574 126.432 122.820 0.064 0.000 2.615 88 A HA -0.096 4.224 4.320 -0.000 0.000 0.230 88 A C -0.143 177.457 177.584 0.027 0.000 1.062 88 A CA 0.247 52.324 52.037 0.067 0.000 0.758 88 A CB 0.072 19.150 19.000 0.131 0.000 0.995 88 A HN 0.861 nan 8.150 nan 0.000 0.511 89 Q N 0.330 120.128 119.800 -0.003 0.000 2.398 89 Q HA 0.487 4.827 4.340 -0.000 0.000 0.251 89 Q C -1.175 174.779 176.000 -0.077 0.000 0.999 89 Q CA -0.263 55.512 55.803 -0.045 0.000 0.874 89 Q CB 1.682 30.376 28.738 -0.073 0.000 1.215 89 Q HN 0.467 nan 8.270 nan 0.000 0.470 90 V N 1.929 121.803 119.914 -0.066 0.000 2.384 90 V HA 0.739 4.859 4.120 -0.000 0.000 0.287 90 V C -0.320 175.720 176.094 -0.090 0.000 1.020 90 V CA -0.730 61.518 62.300 -0.087 0.000 0.850 90 V CB 1.382 33.168 31.823 -0.061 0.000 0.987 90 V HN 0.759 nan 8.190 nan 0.000 0.436 91 A N 5.987 128.735 122.820 -0.121 0.000 2.330 91 A HA 0.843 5.163 4.320 -0.000 0.000 0.327 91 A C -0.121 177.404 177.584 -0.099 0.000 1.155 91 A CA -0.867 51.105 52.037 -0.109 0.000 0.803 91 A CB 0.950 19.865 19.000 -0.142 0.000 1.208 91 A HN 0.687 nan 8.150 nan 0.000 0.477 92 R N 2.127 122.585 120.500 -0.070 0.000 2.490 92 R HA 0.189 4.529 4.340 -0.000 0.000 0.280 92 R C 1.065 177.329 176.300 -0.060 0.000 1.077 92 R CA -0.452 55.612 56.100 -0.060 0.000 1.065 92 R CB 0.432 30.707 30.300 -0.041 0.000 1.003 92 R HN 0.481 nan 8.270 nan 0.000 0.470 93 V N 3.037 122.913 119.914 -0.064 0.000 2.407 93 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 93 V C 2.490 178.568 176.094 -0.027 0.000 1.055 93 V CA 1.857 64.123 62.300 -0.056 0.000 1.049 93 V CB -0.467 31.312 31.823 -0.074 0.000 0.662 93 V HN 0.734 nan 8.190 nan 0.000 0.455 94 K N -0.222 120.162 120.400 -0.026 0.000 2.147 94 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 94 K C 1.739 178.337 176.600 -0.003 0.000 1.049 94 K CA 1.763 58.042 56.287 -0.014 0.000 0.936 94 K CB -0.128 32.362 32.500 -0.016 0.000 0.722 94 K HN 0.492 nan 8.250 nan 0.000 0.446 95 D N 0.660 121.055 120.400 -0.008 0.000 2.162 95 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 95 D C 1.993 178.307 176.300 0.023 0.000 0.967 95 D CA 0.747 54.748 54.000 0.002 0.000 0.840 95 D CB -0.016 40.778 40.800 -0.011 0.000 0.972 95 D HN 0.230 nan 8.370 nan 0.000 0.482 96 L N 0.560 121.798 121.223 0.025 0.000 2.083 96 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 96 L C 2.515 179.465 176.870 0.134 0.000 1.083 96 L CA 0.550 55.444 54.840 0.090 0.000 0.752 96 L CB -0.340 41.757 42.059 0.062 0.000 0.899 96 L HN 0.017 nan 8.230 nan 0.000 0.433 97 L N -0.469 120.801 121.223 0.078 0.000 2.191 97 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 97 L C 2.411 179.310 176.870 0.049 0.000 1.103 97 L CA 1.181 56.058 54.840 0.063 0.000 0.769 97 L CB -0.324 41.752 42.059 0.028 0.000 0.908 97 L HN 0.342 nan 8.230 nan 0.000 0.438 98 E N -0.481 119.746 120.200 0.044 0.000 2.060 98 E HA -0.148 4.202 4.350 -0.000 0.000 0.189 98 E C 2.038 178.665 176.600 0.045 0.000 0.974 98 E CA 0.488 56.908 56.400 0.033 0.000 0.808 98 E CB 0.047 29.761 29.700 0.023 0.000 0.768 98 E HN 0.426 nan 8.360 nan 0.000 0.453 99 E N 0.712 120.953 120.200 0.070 0.000 2.070 99 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 99 E C 2.278 178.930 176.600 0.087 0.000 1.004 99 E CA 1.816 58.270 56.400 0.090 0.000 0.805 99 E CB -0.123 29.658 29.700 0.135 0.000 0.744 99 E HN 0.161 nan 8.360 nan 0.000 0.451 100 V N 0.212 120.188 119.914 0.104 0.000 2.794 100 V HA -0.235 3.885 4.120 -0.000 0.000 0.260 100 V C 1.832 177.909 176.094 -0.029 0.000 1.103 100 V CA 1.600 63.903 62.300 0.006 0.000 1.125 100 V CB -0.873 30.931 31.823 -0.032 0.000 0.702 100 V HN 0.162 nan 8.190 nan 0.000 0.494 101 R N 0.007 120.507 120.500 -0.001 0.000 2.323 101 R HA 0.127 4.467 4.340 -0.000 0.000 0.198 101 R C 2.237 178.529 176.300 -0.013 0.000 0.988 101 R CA 0.374 56.467 56.100 -0.011 0.000 1.041 101 R CB -0.209 30.090 30.300 -0.002 0.000 0.926 101 R HN 0.520 nan 8.270 nan 0.000 0.476 102 R N 0.153 120.649 120.500 -0.007 0.000 2.223 102 R HA 0.172 4.512 4.340 -0.000 0.000 0.198 102 R C 0.729 177.014 176.300 -0.024 0.000 0.984 102 R CA 0.317 56.414 56.100 -0.006 0.000 1.018 102 R CB 0.391 30.698 30.300 0.012 0.000 0.945 102 R HN 0.066 nan 8.270 nan 0.000 0.479 103 A N 0.000 122.791 122.820 -0.048 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 103 A CB 0.000 18.910 19.000 -0.150 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486