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 2h76_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDE SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.662 174.600 0.103 0.000 1.055 1 S CA 0.000 58.326 58.200 0.210 0.000 1.107 1 S CB 0.000 63.369 63.200 0.281 0.000 0.593 2 D N 0.291 120.731 120.400 0.066 0.000 2.928 2 D HA 0.411 5.051 4.640 0.000 0.000 0.265 2 D C 1.316 177.626 176.300 0.017 0.000 1.542 2 D CA 0.510 54.529 54.000 0.032 0.000 1.133 2 D CB 0.228 41.036 40.800 0.014 0.000 1.057 2 D HN 0.485 nan 8.370 nan 0.000 0.331 3 K N -0.213 120.184 120.400 -0.005 0.000 2.393 3 K HA 0.260 4.580 4.320 0.000 0.000 0.193 3 K C 0.106 176.670 176.600 -0.060 0.000 1.026 3 K CA 0.044 56.317 56.287 -0.023 0.000 1.064 3 K CB 1.093 33.583 32.500 -0.017 0.000 0.833 3 K HN 0.237 nan 8.250 nan 0.000 0.521 4 I N 2.242 122.755 120.570 -0.096 0.000 2.365 4 I HA 0.164 4.335 4.170 0.000 0.000 0.291 4 I C 0.124 176.054 176.117 -0.311 0.000 1.004 4 I CA -0.696 60.478 61.300 -0.211 0.000 1.311 4 I CB 1.145 38.979 38.000 -0.277 0.000 1.401 4 I HN -0.099 nan 8.210 nan 0.000 0.491 5 I N 5.826 126.226 120.570 -0.283 0.000 2.371 5 I HA 0.114 4.284 4.170 0.000 0.000 0.290 5 I C 0.084 176.005 176.117 -0.328 0.000 1.028 5 I CA -0.424 60.741 61.300 -0.225 0.000 1.345 5 I CB 0.212 38.123 38.000 -0.149 0.000 1.407 5 I HN 0.436 nan 8.210 nan 0.000 0.501 6 H N 7.664 126.729 119.070 -0.009 0.000 2.872 6 H HA 0.332 4.887 4.556 -0.002 0.000 0.273 6 H C -0.104 175.239 175.328 0.025 0.000 1.205 6 H CA -0.405 55.657 56.048 0.024 0.000 1.342 6 H CB 0.433 30.217 29.762 0.036 0.000 1.469 6 H HN 0.402 nan 8.280 nan 0.000 0.487 7 L N 2.566 123.834 121.223 0.075 0.000 2.452 7 L HA 0.153 4.493 4.340 0.000 0.000 0.267 7 L C 1.304 178.241 176.870 0.110 0.000 1.188 7 L CA -0.055 54.830 54.840 0.075 0.000 0.821 7 L CB 0.783 42.888 42.059 0.078 0.000 1.102 7 L HN 0.569 nan 8.230 nan 0.000 0.470 8 T N -3.771 110.850 114.554 0.112 0.000 2.888 8 T HA 0.265 4.615 4.350 0.000 0.000 0.288 8 T C 0.435 175.213 174.700 0.130 0.000 1.063 8 T CA -0.807 61.353 62.100 0.100 0.000 1.010 8 T CB 1.633 70.544 68.868 0.072 0.000 1.214 8 T HN 0.454 nan 8.240 nan 0.000 0.533 9 D N 0.195 120.649 120.400 0.090 0.000 2.144 9 D HA -0.066 4.575 4.640 0.000 0.000 0.199 9 D C 1.867 178.234 176.300 0.111 0.000 0.984 9 D CA 1.057 55.108 54.000 0.085 0.000 0.834 9 D CB 0.107 40.932 40.800 0.043 0.000 0.955 9 D HN 0.565 nan 8.370 nan 0.000 0.465 10 E N 0.231 120.483 120.200 0.087 0.000 2.216 10 E HA -0.064 4.286 4.350 0.000 0.000 0.192 10 E C 2.025 178.678 176.600 0.090 0.000 0.988 10 E CA 0.470 56.917 56.400 0.079 0.000 0.834 10 E CB -0.174 29.557 29.700 0.052 0.000 0.772 10 E HN 0.251 nan 8.360 nan 0.000 0.479 11 S N -0.373 115.385 115.700 0.096 0.000 2.558 11 S HA -0.002 4.469 4.470 0.000 0.000 0.217 11 S C 1.759 176.401 174.600 0.070 0.000 0.975 11 S CA -0.290 57.950 58.200 0.067 0.000 0.912 11 S CB -0.296 62.931 63.200 0.045 0.000 0.776 11 S HN 0.138 nan 8.310 nan 0.000 0.526 12 F N 3.070 123.012 119.950 -0.014 0.000 2.075 12 F HA -0.085 4.443 4.527 0.001 0.000 0.297 12 F C 2.260 178.030 175.800 -0.050 0.000 1.113 12 F CA 2.093 60.070 58.000 -0.039 0.000 1.218 12 F CB -0.573 38.434 39.000 0.011 0.000 0.984 12 F HN 0.284 nan 8.300 nan 0.000 0.472 13 D N -0.613 119.888 120.400 0.169 0.000 2.137 13 D HA -0.235 4.405 4.640 0.000 0.000 0.189 13 D C 1.985 178.248 176.300 -0.061 0.000 0.998 13 D CA 2.481 56.519 54.000 0.064 0.000 0.839 13 D CB -0.265 40.598 40.800 0.104 0.000 0.962 13 D HN 0.302 nan 8.370 nan 0.000 0.446 14 T N 0.652 115.181 114.554 -0.042 0.000 2.720 14 T HA -0.148 4.202 4.350 0.000 0.000 0.268 14 T C 1.347 175.971 174.700 -0.126 0.000 1.037 14 T CA 1.488 63.550 62.100 -0.064 0.000 1.144 14 T CB -0.259 68.588 68.868 -0.034 0.000 0.864 14 T HN 0.163 nan 8.240 nan 0.000 0.444 15 D N 0.012 120.303 120.400 -0.181 0.000 2.194 15 D HA 0.023 4.663 4.640 0.000 0.000 0.204 15 D C 2.046 178.131 176.300 -0.358 0.000 0.964 15 D CA 0.658 54.519 54.000 -0.232 0.000 0.846 15 D CB 0.062 40.727 40.800 -0.225 0.000 0.962 15 D HN 0.273 nan 8.370 nan 0.000 0.490 16 V N -0.187 119.389 119.914 -0.564 0.000 2.854 16 V HA 0.001 4.121 4.120 0.000 0.000 0.236 16 V C 1.964 177.757 176.094 -0.501 0.000 1.157 16 V CA 0.175 62.015 62.300 -0.766 0.000 1.187 16 V CB 0.128 30.974 31.823 -1.629 0.000 0.949 16 V HN 0.027 nan 8.190 nan 0.000 0.488 17 L N 0.167 121.158 121.223 -0.386 0.000 2.156 17 L HA 0.075 4.415 4.340 0.000 0.000 0.208 17 L C 1.959 178.797 176.870 -0.053 0.000 1.095 17 L CA 1.682 56.452 54.840 -0.117 0.000 0.770 17 L CB -0.696 41.374 42.059 0.018 0.000 0.914 17 L HN 0.211 nan 8.230 nan 0.000 0.439 18 K N -0.294 120.060 120.400 -0.077 0.000 2.387 18 K HA 0.345 4.665 4.320 0.000 0.000 0.198 18 K C 0.357 176.926 176.600 -0.053 0.000 1.022 18 K CA 0.040 56.301 56.287 -0.043 0.000 1.128 18 K CB 0.092 32.573 32.500 -0.032 0.000 0.853 18 K HN 0.123 nan 8.250 nan 0.000 0.523 19 A N 1.685 124.456 122.820 -0.083 0.000 2.362 19 A HA 0.092 4.412 4.320 0.000 0.000 0.276 19 A C -0.094 177.467 177.584 -0.039 0.000 1.153 19 A CA -0.299 51.694 52.037 -0.074 0.000 0.813 19 A CB 0.194 19.126 19.000 -0.114 0.000 1.081 19 A HN 0.029 nan 8.150 nan 0.000 0.507 20 D N 2.069 122.452 120.400 -0.027 0.000 2.671 20 D HA 0.443 5.083 4.640 0.000 0.000 0.228 20 D C 0.712 177.007 176.300 -0.009 0.000 1.102 20 D CA 1.605 55.598 54.000 -0.012 0.000 1.044 20 D CB -0.499 40.295 40.800 -0.009 0.000 1.113 20 D HN 0.872 nan 8.370 nan 0.000 0.480 21 G N -0.043 108.754 108.800 -0.005 0.000 2.404 21 G HA2 0.435 4.396 3.960 0.000 0.000 0.253 21 G HA3 0.435 4.396 3.960 0.000 0.000 0.253 21 G C -1.425 173.482 174.900 0.012 0.000 1.253 21 G CA -0.160 44.942 45.100 0.003 0.000 0.917 21 G HN 0.393 nan 8.290 nan 0.000 0.480 22 A N -0.062 122.767 122.820 0.015 0.000 2.290 22 A HA 0.743 5.064 4.320 0.000 0.000 0.310 22 A C -0.383 177.211 177.584 0.018 0.000 1.202 22 A CA -0.414 51.641 52.037 0.031 0.000 0.837 22 A CB 0.361 19.377 19.000 0.026 0.000 1.139 22 A HN 0.753 nan 8.150 nan 0.000 0.509 23 I N 3.400 123.995 120.570 0.042 0.000 2.447 23 I HA 0.210 4.381 4.170 0.000 0.000 0.287 23 I C -0.854 175.309 176.117 0.076 0.000 1.023 23 I CA -0.509 60.789 61.300 -0.003 0.000 1.083 23 I CB 1.500 39.426 38.000 -0.124 0.000 1.245 23 I HN 0.584 nan 8.210 nan 0.000 0.434 24 L N 8.543 129.782 121.223 0.027 0.000 2.268 24 L HA 0.368 4.709 4.340 0.000 0.000 0.289 24 L C -0.411 176.469 176.870 0.016 0.000 1.064 24 L CA -0.030 54.844 54.840 0.057 0.000 0.824 24 L CB 0.831 42.893 42.059 0.006 0.000 1.202 24 L HN 0.296 nan 8.230 nan 0.000 0.433 25 V N 4.226 124.189 119.914 0.083 0.000 2.465 25 V HA 0.291 4.412 4.120 0.000 0.000 0.279 25 V C -0.285 175.772 176.094 -0.062 0.000 1.045 25 V CA -0.602 61.668 62.300 -0.050 0.000 0.938 25 V CB 1.537 33.329 31.823 -0.053 0.000 0.986 25 V HN 0.725 nan 8.190 nan 0.000 0.467 26 D N 3.844 124.159 120.400 -0.143 0.000 2.392 26 D HA 0.384 5.024 4.640 0.000 0.000 0.228 26 D C -0.842 175.445 176.300 -0.023 0.000 1.074 26 D CA -0.284 53.688 54.000 -0.048 0.000 0.838 26 D CB 0.554 41.299 40.800 -0.091 0.000 1.067 26 D HN 0.250 nan 8.370 nan 0.000 0.511 27 F N 5.039 125.093 119.950 0.173 0.000 2.411 27 F HA 0.487 5.016 4.527 0.002 0.000 0.350 27 F C 0.232 176.151 175.800 0.199 0.000 1.114 27 F CA -0.454 57.646 58.000 0.168 0.000 1.135 27 F CB 0.705 39.758 39.000 0.089 0.000 1.120 27 F HN 0.318 nan 8.300 nan 0.000 0.495 28 W N 2.055 123.377 121.300 0.037 0.000 3.005 28 W HA 0.850 5.509 4.660 -0.002 0.000 0.343 28 W C -2.148 174.248 176.519 -0.205 0.000 1.243 28 W CA -1.784 55.498 57.345 -0.105 0.000 1.186 28 W CB 1.200 30.593 29.460 -0.112 0.000 1.453 28 W HN 0.714 nan 8.180 nan 0.000 0.575 29 A N 0.665 123.161 122.820 -0.540 0.000 2.572 29 A HA 0.482 4.803 4.320 0.000 0.000 0.295 29 A C 0.230 177.384 177.584 -0.716 0.000 1.072 29 A CA 0.032 51.459 52.037 -1.017 0.000 0.691 29 A CB 2.041 20.224 19.000 -1.363 0.000 1.291 29 A HN 0.735 nan 8.150 nan 0.000 0.404 30 E N 0.744 120.578 120.200 -0.610 0.000 2.150 30 E HA -0.119 4.231 4.350 0.000 0.000 0.193 30 E C 1.405 178.000 176.600 -0.010 0.000 0.985 30 E CA 2.271 58.618 56.400 -0.089 0.000 0.814 30 E CB -0.096 29.596 29.700 -0.015 0.000 0.752 30 E HN 0.781 nan 8.360 nan 0.000 0.466 31 W N -0.346 120.985 121.300 0.052 0.000 2.699 31 W HA 0.135 4.796 4.660 0.001 0.000 0.249 31 W C 0.228 176.788 176.519 0.068 0.000 1.280 31 W CA -0.088 57.286 57.345 0.049 0.000 1.345 31 W CB -1.235 28.236 29.460 0.018 0.000 1.128 31 W HN 0.104 nan 8.180 nan 0.000 0.642 32 C N 3.891 123.118 119.300 -0.123 0.000 2.322 32 C HA 0.558 5.019 4.460 0.000 0.000 0.343 32 C C 2.160 177.186 174.990 0.060 0.000 1.190 32 C CA 0.423 59.412 59.018 -0.049 0.000 1.704 32 C CB -0.178 27.292 27.740 -0.449 0.000 2.293 32 C HN 0.458 nan 8.230 nan 0.000 0.523 33 G N 6.684 115.557 108.800 0.121 0.000 2.459 33 G HA2 -0.110 3.851 3.960 0.000 0.000 0.217 33 G HA3 -0.110 3.851 3.960 0.000 0.000 0.217 33 G C -0.628 174.301 174.900 0.048 0.000 1.183 33 G CA 1.093 46.244 45.100 0.084 0.000 0.776 33 G HN 0.639 nan 8.290 nan 0.000 0.552 34 P HA -0.040 nan 4.420 nan 0.000 0.218 34 P C 1.844 179.145 177.300 0.001 0.000 1.148 34 P CA 1.008 64.121 63.100 0.021 0.000 0.822 34 P CB -0.127 31.591 31.700 0.030 0.000 0.784 35 C N -0.257 119.051 119.300 0.013 0.000 2.432 35 C HA -0.091 4.370 4.460 0.000 0.000 0.277 35 C C 2.430 177.384 174.990 -0.061 0.000 1.249 35 C CA 0.809 59.833 59.018 0.011 0.000 1.725 35 C CB -1.361 26.456 27.740 0.128 0.000 2.028 35 C HN 0.293 nan 8.230 nan 0.000 0.477 36 K N 0.372 120.760 120.400 -0.020 0.000 2.211 36 K HA -0.053 4.267 4.320 0.000 0.000 0.203 36 K C 2.043 178.601 176.600 -0.069 0.000 1.050 36 K CA 1.120 57.371 56.287 -0.059 0.000 0.945 36 K CB -0.248 32.255 32.500 0.005 0.000 0.732 36 K HN 0.543 nan 8.250 nan 0.000 0.451 37 M N 0.753 120.328 119.600 -0.041 0.000 2.159 37 M HA -0.143 4.338 4.480 0.000 0.000 0.263 37 M C 2.218 178.481 176.300 -0.063 0.000 1.063 37 M CA 1.601 56.878 55.300 -0.040 0.000 1.110 37 M CB -0.322 32.265 32.600 -0.022 0.000 1.374 37 M HN 0.215 nan 8.290 nan 0.000 0.411 38 I N -3.223 117.297 120.570 -0.084 0.000 3.419 38 I HA 0.150 4.320 4.170 0.000 0.000 0.286 38 I C 2.280 178.314 176.117 -0.139 0.000 1.268 38 I CA 0.588 61.828 61.300 -0.099 0.000 1.414 38 I CB -0.563 37.379 38.000 -0.097 0.000 1.074 38 I HN 0.017 nan 8.210 nan 0.000 0.457 39 A N 3.171 125.880 122.820 -0.186 0.000 1.873 39 A HA -0.092 4.228 4.320 0.000 0.000 0.218 39 A C 0.426 177.914 177.584 -0.160 0.000 1.193 39 A CA 2.128 54.021 52.037 -0.240 0.000 0.629 39 A CB -2.174 16.642 19.000 -0.307 0.000 0.826 39 A HN 0.459 nan 8.150 nan 0.000 0.447 40 P HA -0.074 nan 4.420 nan 0.000 0.223 40 P C 1.377 178.638 177.300 -0.065 0.000 1.151 40 P CA 0.890 63.944 63.100 -0.078 0.000 0.787 40 P CB -0.141 31.525 31.700 -0.056 0.000 0.788 41 I N -0.771 119.757 120.570 -0.070 0.000 2.353 41 I HA -0.161 4.009 4.170 0.000 0.000 0.248 41 I C 2.551 178.631 176.117 -0.062 0.000 1.119 41 I CA 0.885 62.152 61.300 -0.054 0.000 1.417 41 I CB -0.561 37.408 38.000 -0.052 0.000 1.078 41 I HN -0.177 nan 8.210 nan 0.000 0.421 42 L N 0.330 121.496 121.223 -0.095 0.000 2.079 42 L HA -0.253 4.087 4.340 0.000 0.000 0.210 42 L C 2.126 178.945 176.870 -0.085 0.000 1.081 42 L CA 1.214 55.990 54.840 -0.107 0.000 0.752 42 L CB -0.728 41.237 42.059 -0.157 0.000 0.896 42 L HN 0.293 nan 8.230 nan 0.000 0.433 43 D N 0.073 120.426 120.400 -0.079 0.000 2.123 43 D HA -0.195 4.445 4.640 0.000 0.000 0.196 43 D C 2.086 178.372 176.300 -0.023 0.000 0.992 43 D CA 1.292 55.260 54.000 -0.054 0.000 0.833 43 D CB -0.058 40.713 40.800 -0.048 0.000 0.954 43 D HN 0.444 nan 8.370 nan 0.000 0.455 44 E N 0.037 120.228 120.200 -0.014 0.000 2.106 44 E HA -0.099 4.251 4.350 0.000 0.000 0.192 44 E C 2.219 178.851 176.600 0.052 0.000 0.984 44 E CA 0.289 56.697 56.400 0.014 0.000 0.806 44 E CB 0.170 29.879 29.700 0.015 0.000 0.750 44 E HN 0.207 nan 8.360 nan 0.000 0.458 45 I N 1.215 121.811 120.570 0.043 0.000 2.202 45 I HA -0.213 3.957 4.170 0.000 0.000 0.242 45 I C 2.555 178.739 176.117 0.111 0.000 1.091 45 I CA 1.041 62.394 61.300 0.090 0.000 1.368 45 I CB -1.392 36.568 38.000 -0.067 0.000 1.058 45 I HN 0.024 nan 8.210 nan 0.000 0.410 46 A N 0.923 123.758 122.820 0.025 0.000 1.903 46 A HA -0.282 4.038 4.320 0.000 0.000 0.219 46 A C 2.028 179.639 177.584 0.046 0.000 1.191 46 A CA 2.445 54.493 52.037 0.017 0.000 0.638 46 A CB -0.847 18.136 19.000 -0.028 0.000 0.823 46 A HN 0.364 nan 8.150 nan 0.000 0.451 47 D N -0.500 119.923 120.400 0.039 0.000 2.087 47 D HA -0.130 4.510 4.640 0.000 0.000 0.192 47 D C 2.034 178.362 176.300 0.047 0.000 0.993 47 D CA 1.714 55.733 54.000 0.032 0.000 0.828 47 D CB -0.399 40.413 40.800 0.019 0.000 0.968 47 D HN 0.685 nan 8.370 nan 0.000 0.448 48 E N -1.065 119.188 120.200 0.088 0.000 2.208 48 E HA -0.112 4.238 4.350 0.000 0.000 0.193 48 E C 0.970 177.548 176.600 -0.036 0.000 0.988 48 E CA 0.508 56.935 56.400 0.045 0.000 0.828 48 E CB -0.011 29.744 29.700 0.091 0.000 0.763 48 E HN 0.447 nan 8.360 nan 0.000 0.478 49 Y N 1.050 121.341 120.300 -0.014 0.000 2.571 49 Y HA 0.136 4.686 4.550 -0.001 0.000 0.275 49 Y C 0.272 176.162 175.900 -0.017 0.000 1.179 49 Y CA -0.505 57.587 58.100 -0.013 0.000 1.242 49 Y CB 0.330 38.785 38.460 -0.009 0.000 1.126 49 Y HN -0.116 nan 8.280 nan 0.000 0.524 50 Q N 0.591 120.433 119.800 0.069 0.000 2.320 50 Q HA 0.031 4.371 4.340 0.000 0.000 0.311 50 Q C 1.213 177.221 176.000 0.013 0.000 1.083 50 Q CA 1.445 57.266 55.803 0.029 0.000 1.001 50 Q CB 0.121 28.862 28.738 0.005 0.000 1.074 50 Q HN 0.784 nan 8.270 nan 0.000 0.379 51 G N 3.065 111.875 108.800 0.017 0.000 2.176 51 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 51 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 51 G C 0.722 175.632 174.900 0.017 0.000 0.979 51 G CA 0.538 45.642 45.100 0.007 0.000 0.641 51 G HN 0.614 nan 8.290 nan 0.000 0.530 52 K N -0.983 119.445 120.400 0.047 0.000 2.240 52 K HA 0.469 4.790 4.320 0.000 0.000 0.202 52 K C 0.818 177.463 176.600 0.075 0.000 1.053 52 K CA 1.290 57.620 56.287 0.072 0.000 0.973 52 K CB 0.223 32.801 32.500 0.130 0.000 0.924 52 K HN 0.630 nan 8.250 nan 0.000 0.477 53 L N -2.161 119.118 121.223 0.093 0.000 2.403 53 L HA 0.554 4.894 4.340 0.000 0.000 0.253 53 L C -0.976 175.908 176.870 0.023 0.000 1.045 53 L CA -0.659 54.212 54.840 0.051 0.000 0.845 53 L CB 1.521 43.604 42.059 0.040 0.000 1.447 53 L HN -0.224 nan 8.230 nan 0.000 0.411 54 T N 0.405 114.951 114.554 -0.014 0.000 2.856 54 T HA 0.745 5.096 4.350 0.000 0.000 0.283 54 T C -0.470 174.191 174.700 -0.064 0.000 1.008 54 T CA -0.537 61.539 62.100 -0.040 0.000 0.997 54 T CB 1.865 70.695 68.868 -0.062 0.000 0.992 54 T HN 0.555 nan 8.240 nan 0.000 0.454 55 V N 2.115 121.981 119.914 -0.080 0.000 2.509 55 V HA 0.771 4.891 4.120 0.000 0.000 0.284 55 V C 0.254 176.257 176.094 -0.152 0.000 1.047 55 V CA -0.590 61.644 62.300 -0.109 0.000 0.952 55 V CB 1.013 32.769 31.823 -0.112 0.000 0.988 55 V HN 1.122 nan 8.190 nan 0.000 0.469 56 A N 4.887 127.608 122.820 -0.164 0.000 2.449 56 A HA 0.844 5.165 4.320 0.000 0.000 0.302 56 A C -0.777 176.699 177.584 -0.180 0.000 1.048 56 A CA -0.890 51.030 52.037 -0.196 0.000 0.708 56 A CB 1.617 20.491 19.000 -0.211 0.000 1.274 56 A HN 0.775 nan 8.150 nan 0.000 0.410 57 K N 0.774 121.082 120.400 -0.153 0.000 2.397 57 K HA 0.637 4.957 4.320 0.000 0.000 0.253 57 K C -1.750 174.908 176.600 0.098 0.000 0.932 57 K CA -0.496 55.771 56.287 -0.032 0.000 0.795 57 K CB 2.567 35.034 32.500 -0.056 0.000 1.159 57 K HN 0.511 nan 8.250 nan 0.000 0.424 58 L N 2.978 124.263 121.223 0.105 0.000 2.372 58 L HA 0.338 4.678 4.340 0.000 0.000 0.274 58 L C -0.908 175.965 176.870 0.005 0.000 0.988 58 L CA -0.483 54.383 54.840 0.044 0.000 0.833 58 L CB 1.289 43.274 42.059 -0.124 0.000 1.236 58 L HN 0.575 nan 8.230 nan 0.000 0.410 59 N N 4.443 123.050 118.700 -0.156 0.000 2.430 59 N HA 0.092 4.832 4.740 0.000 0.000 0.265 59 N C 0.865 176.185 175.510 -0.317 0.000 1.100 59 N CA -0.236 52.419 53.050 -0.659 0.000 0.961 59 N CB 1.258 39.315 38.487 -0.715 0.000 1.075 59 N HN 0.758 nan 8.380 nan 0.000 0.478 60 I N 0.786 121.184 120.570 -0.287 0.000 3.251 60 I HA 0.133 4.304 4.170 0.000 0.000 0.277 60 I C 0.920 177.004 176.117 -0.055 0.000 1.268 60 I CA 0.631 61.889 61.300 -0.069 0.000 1.449 60 I CB 0.039 38.050 38.000 0.019 0.000 1.083 60 I HN 0.265 nan 8.210 nan 0.000 0.464 61 D N 1.053 121.382 120.400 -0.118 0.000 2.197 61 D HA -0.070 4.571 4.640 0.000 0.000 0.212 61 D C 2.060 178.331 176.300 -0.048 0.000 0.963 61 D CA 1.134 55.110 54.000 -0.040 0.000 0.864 61 D CB -0.115 40.674 40.800 -0.019 0.000 1.009 61 D HN 0.503 nan 8.370 nan 0.000 0.479 62 Q N 0.120 119.862 119.800 -0.096 0.000 2.230 62 Q HA 0.039 4.380 4.340 0.000 0.000 0.202 62 Q C 0.033 176.016 176.000 -0.028 0.000 0.963 62 Q CA 0.656 56.425 55.803 -0.056 0.000 0.866 62 Q CB 0.362 29.059 28.738 -0.068 0.000 0.931 62 Q HN 0.109 nan 8.270 nan 0.000 0.452 63 N N 0.547 119.228 118.700 -0.031 0.000 2.790 63 N HA 0.137 4.878 4.740 0.000 0.000 0.256 63 N C -2.355 173.161 175.510 0.011 0.000 1.409 63 N CA -0.909 52.142 53.050 0.001 0.000 0.799 63 N CB 1.466 39.965 38.487 0.020 0.000 1.170 63 N HN 0.078 nan 8.380 nan 0.000 0.507 64 P HA 0.049 nan 4.420 nan 0.000 0.241 64 P C 1.281 178.585 177.300 0.007 0.000 1.191 64 P CA 0.464 63.571 63.100 0.011 0.000 0.771 64 P CB 0.442 32.147 31.700 0.009 0.000 0.929 65 G N 0.031 108.833 108.800 0.003 0.000 2.408 65 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 65 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 65 G C 1.419 176.304 174.900 -0.026 0.000 1.156 65 G CA 0.890 45.984 45.100 -0.010 0.000 0.793 65 G HN 0.168 nan 8.290 nan 0.000 0.535 66 T N 1.617 116.156 114.554 -0.025 0.000 2.812 66 T HA 0.112 4.462 4.350 0.000 0.000 0.264 66 T C 2.829 177.537 174.700 0.013 0.000 1.042 66 T CA 1.253 63.311 62.100 -0.070 0.000 1.140 66 T CB -0.278 68.453 68.868 -0.228 0.000 0.870 66 T HN 0.318 nan 8.240 nan 0.000 0.445 67 A N 2.128 124.963 122.820 0.024 0.000 1.933 67 A HA 0.001 4.321 4.320 0.000 0.000 0.218 67 A C 0.060 177.559 177.584 -0.142 0.000 1.175 67 A CA 1.149 53.086 52.037 -0.168 0.000 0.628 67 A CB -1.537 17.367 19.000 -0.161 0.000 0.814 67 A HN 0.368 nan 8.150 nan 0.000 0.444 68 P HA -0.141 nan 4.420 nan 0.000 0.219 68 P C 0.981 178.201 177.300 -0.133 0.000 1.146 68 P CA 1.339 64.384 63.100 -0.091 0.000 0.808 68 P CB -0.070 31.591 31.700 -0.066 0.000 0.779 69 K N -1.894 118.394 120.400 -0.185 0.000 2.283 69 K HA -0.096 4.224 4.320 0.000 0.000 0.202 69 K C 0.846 177.080 176.600 -0.611 0.000 1.048 69 K CA 1.120 57.180 56.287 -0.379 0.000 0.948 69 K CB -0.285 31.939 32.500 -0.461 0.000 0.742 69 K HN 0.311 nan 8.250 nan 0.000 0.458 70 Y N -0.628 119.605 120.300 -0.111 0.000 2.584 70 Y HA 0.225 4.775 4.550 -0.000 0.000 0.254 70 Y C 1.119 176.931 175.900 -0.145 0.000 1.177 70 Y CA -0.183 57.851 58.100 -0.111 0.000 1.216 70 Y CB 1.105 39.492 38.460 -0.121 0.000 1.172 70 Y HN 0.116 nan 8.280 nan 0.000 0.529 71 G N 1.008 109.771 108.800 -0.062 0.000 2.203 71 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 71 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 71 G C 0.111 174.967 174.900 -0.073 0.000 1.012 71 G CA 0.005 45.070 45.100 -0.059 0.000 0.749 71 G HN 0.218 nan 8.290 nan 0.000 0.512 72 I N 0.441 120.930 120.570 -0.136 0.000 2.683 72 I HA 0.121 4.291 4.170 0.000 0.000 0.286 72 I C 1.391 177.460 176.117 -0.079 0.000 1.175 72 I CA 0.766 61.967 61.300 -0.166 0.000 1.429 72 I CB 0.711 38.494 38.000 -0.361 0.000 1.371 72 I HN 0.508 nan 8.210 nan 0.000 0.569 73 R N 5.675 126.151 120.500 -0.039 0.000 2.450 73 R HA 0.193 4.533 4.340 0.000 0.000 0.149 73 R C 0.635 176.956 176.300 0.034 0.000 1.895 73 R CA 0.405 56.505 56.100 0.001 0.000 1.488 73 R CB -0.452 29.849 30.300 0.002 0.000 1.316 73 R HN 0.578 nan 8.270 nan 0.000 0.474 74 G N 2.880 111.701 108.800 0.036 0.000 2.441 74 G HA2 0.412 4.372 3.960 0.000 0.000 0.243 74 G HA3 0.412 4.372 3.960 0.000 0.000 0.243 74 G C 0.289 175.227 174.900 0.064 0.000 1.281 74 G CA -0.274 44.862 45.100 0.060 0.000 0.854 74 G HN 0.507 nan 8.290 nan 0.000 0.560 75 I N 0.115 120.737 120.570 0.087 0.000 2.740 75 I HA 0.623 4.793 4.170 0.000 0.000 0.303 75 I C -2.313 173.838 176.117 0.057 0.000 1.044 75 I CA -3.092 58.252 61.300 0.073 0.000 1.064 75 I CB 2.549 40.576 38.000 0.046 0.000 1.249 75 I HN 0.251 nan 8.210 nan 0.000 0.433 76 P HA 0.154 nan 4.420 nan 0.000 0.271 76 P C -0.690 176.657 177.300 0.079 0.000 1.216 76 P CA 0.072 63.222 63.100 0.084 0.000 0.776 76 P CB 0.905 32.634 31.700 0.050 0.000 0.881 77 T N 3.753 118.396 114.554 0.150 0.000 2.770 77 T HA 0.415 4.766 4.350 0.000 0.000 0.283 77 T C 0.128 174.963 174.700 0.224 0.000 0.988 77 T CA -0.426 61.757 62.100 0.138 0.000 0.957 77 T CB 0.382 69.313 68.868 0.104 0.000 0.930 77 T HN 0.209 nan 8.240 nan 0.000 0.443 78 L N 4.502 125.774 121.223 0.081 0.000 2.257 78 L HA 0.494 4.835 4.340 0.000 0.000 0.290 78 L C -0.350 176.598 176.870 0.131 0.000 1.044 78 L CA -0.655 54.228 54.840 0.072 0.000 0.810 78 L CB 0.674 42.678 42.059 -0.092 0.000 1.193 78 L HN 0.385 nan 8.230 nan 0.000 0.425 79 L N 4.868 126.235 121.223 0.240 0.000 2.287 79 L HA 0.360 4.700 4.340 0.000 0.000 0.287 79 L C -0.379 176.602 176.870 0.185 0.000 1.022 79 L CA -0.779 54.170 54.840 0.181 0.000 0.814 79 L CB 1.911 44.071 42.059 0.169 0.000 1.217 79 L HN 0.424 nan 8.230 nan 0.000 0.420 80 L N 4.471 125.776 121.223 0.137 0.000 2.342 80 L HA 0.356 4.697 4.340 0.000 0.000 0.285 80 L C -0.675 176.176 176.870 -0.033 0.000 1.095 80 L CA 0.464 55.357 54.840 0.088 0.000 0.843 80 L CB -0.099 41.965 42.059 0.009 0.000 1.201 80 L HN 0.193 nan 8.230 nan 0.000 0.445 81 F N 4.470 124.421 119.950 0.003 0.000 2.394 81 F HA 0.450 4.979 4.527 0.003 0.000 0.340 81 F C 0.534 176.323 175.800 -0.018 0.000 1.105 81 F CA -0.362 57.634 58.000 -0.007 0.000 1.124 81 F CB 1.054 40.030 39.000 -0.040 0.000 1.145 81 F HN 0.296 nan 8.300 nan 0.000 0.505 82 K N 2.603 123.094 120.400 0.151 0.000 2.507 82 K HA 0.250 4.570 4.320 0.000 0.000 0.253 82 K C -0.648 176.011 176.600 0.098 0.000 0.969 82 K CA -0.751 55.589 56.287 0.088 0.000 0.908 82 K CB 1.095 33.617 32.500 0.036 0.000 1.127 82 K HN 0.642 nan 8.250 nan 0.000 0.437 83 N N 1.938 120.686 118.700 0.079 0.000 2.727 83 N HA -0.255 4.486 4.740 0.000 0.000 0.249 83 N C 0.540 176.109 175.510 0.099 0.000 1.048 83 N CA 1.188 54.275 53.050 0.062 0.000 0.714 83 N CB -0.726 37.787 38.487 0.044 0.000 0.959 83 N HN 1.077 nan 8.380 nan 0.000 0.544 84 G N -1.497 107.401 108.800 0.163 0.000 2.194 84 G HA2 -0.288 3.672 3.960 0.000 0.000 0.236 84 G HA3 -0.288 3.672 3.960 0.000 0.000 0.236 84 G C -0.323 174.817 174.900 0.400 0.000 0.987 84 G CA 0.310 45.547 45.100 0.228 0.000 0.635 84 G HN 0.515 nan 8.290 nan 0.000 0.520 85 E N 0.107 120.491 120.200 0.306 0.000 2.176 85 E HA 0.543 4.893 4.350 0.000 0.000 0.267 85 E C -0.057 176.548 176.600 0.008 0.000 0.893 85 E CA -0.985 55.526 56.400 0.184 0.000 0.761 85 E CB 2.800 32.563 29.700 0.105 0.000 1.133 85 E HN 0.100 nan 8.360 nan 0.000 0.409 86 V N 2.863 122.661 119.914 -0.193 0.000 2.485 86 V HA 0.049 4.169 4.120 0.000 0.000 0.287 86 V C 0.870 176.864 176.094 -0.167 0.000 1.022 86 V CA 0.750 62.799 62.300 -0.419 0.000 1.067 86 V CB 0.685 32.243 31.823 -0.442 0.000 0.967 86 V HN 0.965 nan 8.190 nan 0.000 0.479 87 A N 4.322 127.055 122.820 -0.145 0.000 2.014 87 A HA 0.751 5.072 4.320 0.000 0.000 0.210 87 A C 0.970 178.509 177.584 -0.075 0.000 1.188 87 A CA 0.816 52.802 52.037 -0.086 0.000 0.731 87 A CB 0.255 19.208 19.000 -0.078 0.000 0.858 87 A HN 1.187 nan 8.150 nan 0.000 0.464 88 A N -1.530 121.256 122.820 -0.057 0.000 2.574 88 A HA 0.642 4.962 4.320 0.000 0.000 0.297 88 A C -0.814 176.904 177.584 0.224 0.000 1.062 88 A CA -0.263 51.800 52.037 0.043 0.000 0.686 88 A CB 0.898 19.791 19.000 -0.178 0.000 1.285 88 A HN 0.104 nan 8.150 nan 0.000 0.403 89 T N 1.519 116.245 114.554 0.287 0.000 2.879 89 T HA 0.610 4.960 4.350 0.000 0.000 0.290 89 T C -0.857 173.895 174.700 0.087 0.000 0.993 89 T CA -0.428 61.770 62.100 0.162 0.000 0.975 89 T CB 1.429 70.340 68.868 0.072 0.000 0.981 89 T HN 0.687 nan 8.240 nan 0.000 0.439 90 K N 2.954 123.277 120.400 -0.129 0.000 2.545 90 K HA 0.626 4.946 4.320 0.000 0.000 0.252 90 K C -1.503 175.000 176.600 -0.161 0.000 0.948 90 K CA -0.655 55.446 56.287 -0.310 0.000 0.827 90 K CB 0.971 32.948 32.500 -0.872 0.000 1.128 90 K HN 0.375 nan 8.250 nan 0.000 0.429 91 V N 3.544 123.403 119.914 -0.093 0.000 2.435 91 V HA 0.886 5.006 4.120 0.000 0.000 0.290 91 V C 0.452 176.519 176.094 -0.045 0.000 1.030 91 V CA 0.202 62.476 62.300 -0.043 0.000 0.881 91 V CB 0.721 32.535 31.823 -0.015 0.000 0.983 91 V HN 1.011 nan 8.190 nan 0.000 0.445 92 G N 3.482 112.267 108.800 -0.026 0.000 2.662 92 G HA2 0.340 4.301 3.960 0.000 0.000 0.686 92 G HA3 0.340 4.301 3.960 0.000 0.000 0.686 92 G C -0.212 174.663 174.900 -0.041 0.000 1.271 92 G CA -0.333 44.756 45.100 -0.019 0.000 0.816 92 G HN 1.500 nan 8.290 nan 0.000 0.608 93 A N -0.071 122.733 122.820 -0.027 0.000 2.366 93 A HA 0.917 5.237 4.320 0.000 0.000 0.249 93 A C 0.687 178.242 177.584 -0.050 0.000 1.084 93 A CA 0.877 52.891 52.037 -0.038 0.000 0.794 93 A CB 0.376 19.364 19.000 -0.021 0.000 1.034 93 A HN 2.376 nan 8.150 nan 0.000 0.491 94 L N -1.036 120.153 121.223 -0.058 0.000 2.671 94 L HA 0.768 5.109 4.340 0.000 0.000 0.259 94 L C -0.164 176.680 176.870 -0.043 0.000 1.021 94 L CA -0.609 54.199 54.840 -0.054 0.000 0.871 94 L CB 1.520 43.528 42.059 -0.086 0.000 1.472 94 L HN 0.802 nan 8.230 nan 0.000 0.410 95 S N -0.070 115.614 115.700 -0.027 0.000 2.655 95 S HA 0.288 4.758 4.470 0.000 0.000 0.265 95 S C 0.792 175.383 174.600 -0.014 0.000 1.240 95 S CA -0.060 58.130 58.200 -0.017 0.000 0.986 95 S CB 1.424 64.620 63.200 -0.005 0.000 0.985 95 S HN 0.934 nan 8.310 nan 0.000 0.562 96 K N 0.764 121.161 120.400 -0.006 0.000 2.032 96 K HA -0.107 4.214 4.320 0.000 0.000 0.209 96 K C 2.146 178.761 176.600 0.026 0.000 1.048 96 K CA 1.611 57.901 56.287 0.006 0.000 0.927 96 K CB -1.277 31.231 32.500 0.012 0.000 0.712 96 K HN 0.846 nan 8.250 nan 0.000 0.441 97 G N 0.718 109.534 108.800 0.026 0.000 2.440 97 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 97 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 97 G C 1.346 176.272 174.900 0.044 0.000 1.154 97 G CA 0.707 45.830 45.100 0.037 0.000 0.767 97 G HN 0.431 nan 8.290 nan 0.000 0.552 98 Q N -0.799 119.019 119.800 0.030 0.000 2.083 98 Q HA 0.027 4.368 4.340 0.000 0.000 0.198 98 Q C 2.487 178.522 176.000 0.058 0.000 0.969 98 Q CA 0.832 56.656 55.803 0.036 0.000 0.838 98 Q CB -0.268 28.476 28.738 0.010 0.000 0.900 98 Q HN 0.385 nan 8.270 nan 0.000 0.436 99 L N 1.480 122.719 121.223 0.028 0.000 2.012 99 L HA -0.206 4.135 4.340 0.000 0.000 0.210 99 L C 1.942 178.867 176.870 0.092 0.000 1.073 99 L CA 1.889 56.752 54.840 0.037 0.000 0.748 99 L CB -0.421 41.620 42.059 -0.030 0.000 0.891 99 L HN 0.024 nan 8.230 nan 0.000 0.431 100 K N -0.626 119.819 120.400 0.076 0.000 2.020 100 K HA -0.270 4.050 4.320 0.000 0.000 0.212 100 K C 2.166 178.849 176.600 0.138 0.000 1.050 100 K CA 2.118 58.483 56.287 0.131 0.000 0.929 100 K CB -0.225 32.369 32.500 0.157 0.000 0.714 100 K HN 0.451 nan 8.250 nan 0.000 0.443 101 E N -0.285 119.986 120.200 0.118 0.000 2.077 101 E HA -0.209 4.141 4.350 0.000 0.000 0.193 101 E C 1.871 178.541 176.600 0.116 0.000 0.989 101 E CA 1.063 57.525 56.400 0.103 0.000 0.800 101 E CB -0.104 29.648 29.700 0.086 0.000 0.746 101 E HN 0.269 nan 8.360 nan 0.000 0.452 102 F N 1.122 121.068 119.950 -0.007 0.000 2.095 102 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 102 F C 1.818 177.602 175.800 -0.027 0.000 1.104 102 F CA 1.410 59.398 58.000 -0.019 0.000 1.232 102 F CB -0.141 38.840 39.000 -0.032 0.000 0.987 102 F HN -0.026 nan 8.300 nan 0.000 0.475 103 L N -0.171 121.039 121.223 -0.022 0.000 2.044 103 L HA -0.166 4.174 4.340 0.000 0.000 0.205 103 L C 2.208 179.032 176.870 -0.075 0.000 1.075 103 L CA 1.308 56.052 54.840 -0.160 0.000 0.747 103 L CB -0.863 41.053 42.059 -0.237 0.000 0.903 103 L HN 0.033 nan 8.230 nan 0.000 0.435 104 D N 0.418 120.847 120.400 0.047 0.000 2.123 104 D HA -0.170 4.471 4.640 0.000 0.000 0.196 104 D C 2.188 178.483 176.300 -0.009 0.000 0.992 104 D CA 1.554 55.598 54.000 0.073 0.000 0.833 104 D CB -0.040 40.818 40.800 0.096 0.000 0.954 104 D HN 0.312 nan 8.370 nan 0.000 0.455 105 A N 0.499 123.289 122.820 -0.050 0.000 1.968 105 A HA -0.100 4.220 4.320 0.000 0.000 0.217 105 A C 1.884 179.393 177.584 -0.125 0.000 1.169 105 A CA 1.026 53.020 52.037 -0.071 0.000 0.638 105 A CB -0.135 18.830 19.000 -0.059 0.000 0.812 105 A HN 0.133 nan 8.150 nan 0.000 0.446 106 N N -0.718 117.849 118.700 -0.221 0.000 2.325 106 N HA 0.168 4.909 4.740 0.000 0.000 0.182 106 N C 1.327 176.739 175.510 -0.165 0.000 1.088 106 N CA 0.195 53.092 53.050 -0.255 0.000 0.879 106 N CB 0.261 38.446 38.487 -0.503 0.000 0.983 106 N HN 0.409 nan 8.380 nan 0.000 0.471 107 L N 0.757 121.913 121.223 -0.112 0.000 2.240 107 L HA 0.128 4.468 4.340 0.000 0.000 0.211 107 L C 1.313 178.165 176.870 -0.029 0.000 1.106 107 L CA 0.012 54.823 54.840 -0.049 0.000 0.793 107 L CB -0.166 41.899 42.059 0.010 0.000 0.927 107 L HN 0.011 nan 8.230 nan 0.000 0.446 108 A N 0.000 122.800 122.820 -0.033 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 108 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486