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 2h75_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFETDVLKAD 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 0.000 174.623 174.600 0.039 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 D N 2.958 123.369 120.400 0.019 0.000 2.149 2 D HA -0.154 4.487 4.640 0.002 0.000 0.201 2 D C 1.383 177.686 176.300 0.004 0.000 0.972 2 D CA 1.194 55.209 54.000 0.024 0.000 0.835 2 D CB -0.197 40.611 40.800 0.012 0.000 0.966 2 D HN 0.761 nan 8.370 nan 0.000 0.476 3 K N 0.299 120.686 120.400 -0.021 0.000 2.374 3 K HA 0.212 4.533 4.320 0.002 0.000 0.196 3 K C 0.828 177.380 176.600 -0.080 0.000 1.023 3 K CA -0.265 55.999 56.287 -0.038 0.000 1.103 3 K CB 0.341 32.825 32.500 -0.027 0.000 0.848 3 K HN 0.133 nan 8.250 nan 0.000 0.528 4 I N 3.149 123.645 120.570 -0.123 0.000 2.396 4 I HA 0.132 4.303 4.170 0.002 0.000 0.289 4 I C 0.337 176.236 176.117 -0.365 0.000 1.056 4 I CA -0.705 60.454 61.300 -0.235 0.000 1.365 4 I CB 0.596 38.428 38.000 -0.280 0.000 1.407 4 I HN 0.016 nan 8.210 nan 0.000 0.509 5 I N 6.207 126.605 120.570 -0.286 0.000 2.692 5 I HA 0.011 4.182 4.170 0.002 0.000 0.284 5 I C 0.371 176.262 176.117 -0.377 0.000 1.159 5 I CA 0.046 61.202 61.300 -0.241 0.000 1.423 5 I CB 0.027 37.933 38.000 -0.157 0.000 1.380 5 I HN 0.450 nan 8.210 nan 0.000 0.580 6 H N 7.068 126.130 119.070 -0.013 0.000 2.581 6 H HA 0.460 5.017 4.556 0.001 0.000 0.308 6 H C -0.375 174.966 175.328 0.023 0.000 1.040 6 H CA -0.523 55.538 56.048 0.021 0.000 1.231 6 H CB 1.065 30.850 29.762 0.039 0.000 1.396 6 H HN 0.376 nan 8.280 nan 0.000 0.467 7 L N 2.431 123.722 121.223 0.114 0.000 2.375 7 L HA 0.407 4.748 4.340 0.002 0.000 0.268 7 L C 1.035 177.978 176.870 0.122 0.000 1.058 7 L CA -0.619 54.278 54.840 0.094 0.000 0.803 7 L CB 1.511 43.626 42.059 0.094 0.000 1.212 7 L HN 0.605 nan 8.230 nan 0.000 0.451 8 T N -4.401 110.225 114.554 0.121 0.000 2.888 8 T HA 0.275 4.626 4.350 0.002 0.000 0.288 8 T C 0.320 175.102 174.700 0.136 0.000 1.063 8 T CA -0.762 61.401 62.100 0.105 0.000 1.010 8 T CB 1.737 70.650 68.868 0.075 0.000 1.214 8 T HN 0.422 nan 8.240 nan 0.000 0.533 9 D N 0.415 120.870 120.400 0.092 0.000 2.144 9 D HA -0.079 4.562 4.640 0.002 0.000 0.199 9 D C 1.459 177.826 176.300 0.112 0.000 0.984 9 D CA 1.185 55.235 54.000 0.083 0.000 0.834 9 D CB -0.138 40.688 40.800 0.042 0.000 0.955 9 D HN 0.546 nan 8.370 nan 0.000 0.465 10 D N -0.192 120.261 120.400 0.088 0.000 2.097 10 D HA -0.105 4.536 4.640 0.002 0.000 0.197 10 D C 2.068 178.423 176.300 0.091 0.000 0.984 10 D CA 1.323 55.370 54.000 0.078 0.000 0.826 10 D CB -0.321 40.511 40.800 0.053 0.000 0.973 10 D HN 0.214 nan 8.370 nan 0.000 0.460 11 S N -0.644 115.113 115.700 0.095 0.000 2.562 11 S HA -0.041 4.430 4.470 0.002 0.000 0.221 11 S C 1.821 176.462 174.600 0.067 0.000 0.975 11 S CA -0.262 57.977 58.200 0.065 0.000 0.918 11 S CB -0.519 62.706 63.200 0.042 0.000 0.772 11 S HN 0.137 nan 8.310 nan 0.000 0.531 12 F N 2.510 122.451 119.950 -0.016 0.000 2.134 12 F HA -0.017 4.511 4.527 0.001 0.000 0.299 12 F C 2.467 178.237 175.800 -0.051 0.000 1.097 12 F CA 1.943 59.917 58.000 -0.042 0.000 1.264 12 F CB -0.252 38.747 39.000 -0.002 0.000 1.001 12 F HN 0.304 nan 8.300 nan 0.000 0.479 13 E N -0.754 119.528 120.200 0.137 0.000 2.051 13 E HA -0.193 4.158 4.350 0.002 0.000 0.192 13 E C 2.021 178.588 176.600 -0.054 0.000 0.991 13 E CA 1.899 58.334 56.400 0.058 0.000 0.799 13 E CB -0.122 29.636 29.700 0.096 0.000 0.748 13 E HN 0.375 nan 8.360 nan 0.000 0.449 14 T N 0.999 115.525 114.554 -0.047 0.000 2.701 14 T HA -0.126 4.225 4.350 0.002 0.000 0.263 14 T C 1.340 175.965 174.700 -0.125 0.000 1.040 14 T CA 1.366 63.428 62.100 -0.064 0.000 1.147 14 T CB -0.361 68.486 68.868 -0.035 0.000 0.865 14 T HN 0.130 nan 8.240 nan 0.000 0.426 15 D N 0.305 120.604 120.400 -0.168 0.000 2.144 15 D HA -0.022 4.619 4.640 0.002 0.000 0.199 15 D C 2.042 178.145 176.300 -0.328 0.000 0.984 15 D CA 0.712 54.583 54.000 -0.215 0.000 0.834 15 D CB -0.054 40.623 40.800 -0.204 0.000 0.955 15 D HN 0.246 nan 8.370 nan 0.000 0.465 16 V N -0.324 119.280 119.914 -0.516 0.000 2.950 16 V HA 0.060 4.181 4.120 0.002 0.000 0.231 16 V C 2.267 178.080 176.094 -0.468 0.000 1.205 16 V CA 0.126 62.009 62.300 -0.696 0.000 1.239 16 V CB -0.023 30.910 31.823 -1.483 0.000 1.050 16 V HN 0.048 nan 8.190 nan 0.000 0.498 17 L N -0.055 120.941 121.223 -0.379 0.000 2.291 17 L HA -0.027 4.314 4.340 0.002 0.000 0.214 17 L C 2.064 178.906 176.870 -0.046 0.000 1.120 17 L CA 1.415 56.185 54.840 -0.116 0.000 0.799 17 L CB -0.404 41.671 42.059 0.027 0.000 0.925 17 L HN 0.295 nan 8.230 nan 0.000 0.446 18 K N 0.013 120.367 120.400 -0.076 0.000 2.353 18 K HA 0.248 4.569 4.320 0.002 0.000 0.195 18 K C 0.769 177.341 176.600 -0.046 0.000 1.031 18 K CA -0.183 56.081 56.287 -0.039 0.000 1.079 18 K CB 0.542 33.023 32.500 -0.031 0.000 0.857 18 K HN 0.147 nan 8.250 nan 0.000 0.535 19 A N 1.782 124.556 122.820 -0.077 0.000 2.425 19 A HA 0.081 4.402 4.320 0.002 0.000 0.242 19 A C -0.437 177.129 177.584 -0.030 0.000 1.077 19 A CA -0.110 51.888 52.037 -0.064 0.000 0.781 19 A CB 0.248 19.188 19.000 -0.099 0.000 1.020 19 A HN 0.059 nan 8.150 nan 0.000 0.494 20 D N 0.160 120.547 120.400 -0.022 0.000 2.225 20 D HA 0.550 5.191 4.640 0.002 0.000 0.249 20 D C 0.752 177.048 176.300 -0.007 0.000 1.052 20 D CA 1.454 55.449 54.000 -0.007 0.000 0.909 20 D CB 1.337 42.133 40.800 -0.006 0.000 1.186 20 D HN 1.199 nan 8.370 nan 0.000 0.431 21 G N 0.096 108.899 108.800 0.004 0.000 2.757 21 G HA2 0.231 4.192 3.960 0.002 0.000 0.638 21 G HA3 0.231 4.192 3.960 0.002 0.000 0.638 21 G C -0.535 174.373 174.900 0.014 0.000 1.344 21 G CA -0.401 44.702 45.100 0.006 0.000 0.855 21 G HN 0.712 nan 8.290 nan 0.000 0.537 22 A N -0.315 122.514 122.820 0.016 0.000 2.301 22 A HA 0.765 5.086 4.320 0.002 0.000 0.298 22 A C 0.271 177.870 177.584 0.025 0.000 1.185 22 A CA -0.211 51.844 52.037 0.030 0.000 0.830 22 A CB 0.334 19.343 19.000 0.015 0.000 1.112 22 A HN 1.182 nan 8.150 nan 0.000 0.508 23 I N 2.931 123.535 120.570 0.058 0.000 2.447 23 I HA 0.219 4.390 4.170 0.002 0.000 0.287 23 I C -0.911 175.268 176.117 0.103 0.000 1.023 23 I CA -0.660 60.656 61.300 0.027 0.000 1.083 23 I CB 1.880 39.838 38.000 -0.070 0.000 1.245 23 I HN 0.564 nan 8.210 nan 0.000 0.434 24 L N 8.667 129.924 121.223 0.057 0.000 2.268 24 L HA 0.406 4.747 4.340 0.002 0.000 0.289 24 L C -0.404 176.491 176.870 0.042 0.000 1.064 24 L CA -0.126 54.769 54.840 0.092 0.000 0.824 24 L CB 0.991 43.087 42.059 0.062 0.000 1.202 24 L HN 0.300 nan 8.230 nan 0.000 0.433 25 V N 4.096 124.069 119.914 0.099 0.000 2.498 25 V HA 0.252 4.373 4.120 0.002 0.000 0.279 25 V C -0.196 175.856 176.094 -0.070 0.000 1.048 25 V CA -0.513 61.757 62.300 -0.051 0.000 0.967 25 V CB 1.345 33.126 31.823 -0.071 0.000 0.988 25 V HN 0.744 nan 8.190 nan 0.000 0.473 26 D N 3.877 124.185 120.400 -0.152 0.000 2.441 26 D HA 0.366 5.007 4.640 0.002 0.000 0.231 26 D C -0.812 175.473 176.300 -0.025 0.000 1.073 26 D CA -0.374 53.604 54.000 -0.036 0.000 0.850 26 D CB 0.530 41.298 40.800 -0.053 0.000 1.062 26 D HN 0.274 nan 8.370 nan 0.000 0.524 27 F N 5.104 125.144 119.950 0.150 0.000 2.421 27 F HA 0.395 4.923 4.527 0.001 0.000 0.358 27 F C 0.288 176.189 175.800 0.170 0.000 1.115 27 F CA -0.548 57.542 58.000 0.150 0.000 1.160 27 F CB 0.527 39.575 39.000 0.080 0.000 1.123 27 F HN 0.305 nan 8.300 nan 0.000 0.508 28 W N 2.572 123.896 121.300 0.040 0.000 3.038 28 W HA 0.899 5.560 4.660 0.001 0.000 0.347 28 W C -1.956 174.453 176.519 -0.183 0.000 1.219 28 W CA -1.850 55.439 57.345 -0.094 0.000 1.142 28 W CB 1.350 30.753 29.460 -0.094 0.000 1.484 28 W HN 0.660 nan 8.180 nan 0.000 0.586 29 A N 0.679 123.218 122.820 -0.470 0.000 2.612 29 A HA 0.415 4.736 4.320 0.002 0.000 0.293 29 A C 0.333 177.570 177.584 -0.578 0.000 1.075 29 A CA 0.074 51.568 52.037 -0.905 0.000 0.680 29 A CB 1.735 20.067 19.000 -1.113 0.000 1.279 29 A HN 0.745 nan 8.150 nan 0.000 0.411 30 E N 0.856 120.785 120.200 -0.452 0.000 2.118 30 E HA -0.172 4.179 4.350 0.002 0.000 0.195 30 E C 1.460 178.060 176.600 -0.001 0.000 0.992 30 E CA 2.724 59.100 56.400 -0.039 0.000 0.804 30 E CB -0.134 29.584 29.700 0.029 0.000 0.741 30 E HN 0.782 nan 8.360 nan 0.000 0.458 31 W N -0.284 121.038 121.300 0.037 0.000 2.800 31 W HA 0.139 4.800 4.660 0.001 0.000 0.249 31 W C 0.276 176.829 176.519 0.056 0.000 1.294 31 W CA 0.004 57.371 57.345 0.038 0.000 1.402 31 W CB -1.328 28.138 29.460 0.010 0.000 1.126 31 W HN 0.120 nan 8.180 nan 0.000 0.652 32 C N 4.038 123.129 119.300 -0.349 0.000 2.289 32 C HA 0.551 5.012 4.460 0.002 0.000 0.340 32 C C 2.189 177.160 174.990 -0.033 0.000 1.152 32 C CA 0.391 59.262 59.018 -0.244 0.000 1.650 32 C CB -0.434 26.959 27.740 -0.578 0.000 2.203 32 C HN 0.463 nan 8.230 nan 0.000 0.511 33 G N 6.762 115.596 108.800 0.056 0.000 2.514 33 G HA2 -0.138 3.823 3.960 0.002 0.000 0.217 33 G HA3 -0.138 3.823 3.960 0.002 0.000 0.217 33 G C -0.586 174.330 174.900 0.027 0.000 1.198 33 G CA 1.210 46.341 45.100 0.052 0.000 0.780 33 G HN 0.630 nan 8.290 nan 0.000 0.565 34 P HA -0.036 nan 4.420 nan 0.000 0.218 34 P C 1.856 179.155 177.300 -0.002 0.000 1.148 34 P CA 0.954 64.060 63.100 0.009 0.000 0.822 34 P CB -0.176 31.532 31.700 0.014 0.000 0.784 35 C N -0.297 119.003 119.300 0.000 0.000 2.413 35 C HA -0.111 4.350 4.460 0.002 0.000 0.276 35 C C 2.399 177.376 174.990 -0.021 0.000 1.248 35 C CA 0.952 59.979 59.018 0.016 0.000 1.742 35 C CB -1.384 26.400 27.740 0.074 0.000 2.017 35 C HN 0.306 nan 8.230 nan 0.000 0.481 36 K N -0.083 120.313 120.400 -0.005 0.000 2.228 36 K HA 0.038 4.359 4.320 0.002 0.000 0.202 36 K C 2.003 178.571 176.600 -0.053 0.000 1.051 36 K CA 0.845 57.107 56.287 -0.041 0.000 0.960 36 K CB -0.091 32.417 32.500 0.014 0.000 0.743 36 K HN 0.398 nan 8.250 nan 0.000 0.458 37 M N 0.428 120.009 119.600 -0.031 0.000 2.236 37 M HA -0.026 4.455 4.480 0.002 0.000 0.266 37 M C 2.158 178.433 176.300 -0.042 0.000 1.070 37 M CA 1.216 56.499 55.300 -0.028 0.000 1.137 37 M CB -0.444 32.149 32.600 -0.011 0.000 1.378 37 M HN 0.134 nan 8.290 nan 0.000 0.426 38 I N 0.368 120.907 120.570 -0.051 0.000 3.111 38 I HA -0.105 4.066 4.170 0.002 0.000 0.272 38 I C 2.205 178.268 176.117 -0.091 0.000 1.268 38 I CA 0.291 61.556 61.300 -0.059 0.000 1.467 38 I CB -0.070 37.900 38.000 -0.050 0.000 1.087 38 I HN 0.152 nan 8.210 nan 0.000 0.467 39 A N 2.292 125.034 122.820 -0.129 0.000 1.869 39 A HA -0.184 4.136 4.320 0.002 0.000 0.218 39 A C -0.153 177.356 177.584 -0.124 0.000 1.203 39 A CA 2.096 54.026 52.037 -0.178 0.000 0.638 39 A CB -2.169 16.689 19.000 -0.238 0.000 0.831 39 A HN 0.344 nan 8.150 nan 0.000 0.450 40 P HA -0.088 nan 4.420 nan 0.000 0.219 40 P C 1.232 178.504 177.300 -0.046 0.000 1.146 40 P CA 0.868 63.932 63.100 -0.060 0.000 0.808 40 P CB -0.101 31.572 31.700 -0.044 0.000 0.779 41 I N -1.391 119.150 120.570 -0.047 0.000 2.233 41 I HA -0.184 3.987 4.170 0.002 0.000 0.243 41 I C 2.147 178.243 176.117 -0.035 0.000 1.093 41 I CA 1.168 62.449 61.300 -0.032 0.000 1.380 41 I CB -0.624 37.357 38.000 -0.030 0.000 1.067 41 I HN -0.151 nan 8.210 nan 0.000 0.413 42 L N 0.273 121.460 121.223 -0.060 0.000 2.191 42 L HA -0.224 4.117 4.340 0.002 0.000 0.212 42 L C 1.993 178.827 176.870 -0.059 0.000 1.103 42 L CA 0.935 55.734 54.840 -0.068 0.000 0.769 42 L CB -0.713 41.285 42.059 -0.101 0.000 0.908 42 L HN 0.258 nan 8.230 nan 0.000 0.438 43 D N 0.415 120.780 120.400 -0.059 0.000 2.078 43 D HA -0.191 4.450 4.640 0.002 0.000 0.193 43 D C 2.128 178.419 176.300 -0.014 0.000 0.990 43 D CA 1.349 55.323 54.000 -0.043 0.000 0.827 43 D CB -0.088 40.687 40.800 -0.043 0.000 0.975 43 D HN 0.360 nan 8.370 nan 0.000 0.451 44 E N 0.013 120.211 120.200 -0.003 0.000 2.118 44 E HA -0.139 4.212 4.350 0.002 0.000 0.195 44 E C 2.138 178.775 176.600 0.061 0.000 0.992 44 E CA 0.372 56.785 56.400 0.022 0.000 0.804 44 E CB 0.080 29.793 29.700 0.021 0.000 0.741 44 E HN 0.239 nan 8.360 nan 0.000 0.458 45 I N 0.963 121.568 120.570 0.059 0.000 2.315 45 I HA -0.194 3.977 4.170 0.002 0.000 0.248 45 I C 2.446 178.646 176.117 0.139 0.000 1.117 45 I CA 0.986 62.353 61.300 0.111 0.000 1.404 45 I CB -1.222 36.770 38.000 -0.012 0.000 1.071 45 I HN 0.031 nan 8.210 nan 0.000 0.419 46 A N 0.326 123.177 122.820 0.051 0.000 1.972 46 A HA -0.210 4.111 4.320 0.002 0.000 0.219 46 A C 2.015 179.632 177.584 0.055 0.000 1.169 46 A CA 1.822 53.881 52.037 0.037 0.000 0.635 46 A CB -0.437 18.554 19.000 -0.015 0.000 0.810 46 A HN 0.363 nan 8.150 nan 0.000 0.446 47 D N -0.504 119.926 120.400 0.049 0.000 2.110 47 D HA -0.074 4.567 4.640 0.002 0.000 0.202 47 D C 1.889 178.211 176.300 0.037 0.000 0.975 47 D CA 1.267 55.286 54.000 0.032 0.000 0.839 47 D CB -0.399 40.410 40.800 0.015 0.000 0.996 47 D HN 0.601 nan 8.370 nan 0.000 0.464 48 E N -0.510 119.729 120.200 0.066 0.000 2.204 48 E HA -0.160 4.191 4.350 0.002 0.000 0.195 48 E C 0.856 177.378 176.600 -0.130 0.000 0.990 48 E CA 0.764 57.159 56.400 -0.008 0.000 0.821 48 E CB 0.007 29.733 29.700 0.044 0.000 0.750 48 E HN 0.427 nan 8.360 nan 0.000 0.477 49 Y N 0.285 120.577 120.300 -0.014 0.000 2.584 49 Y HA 0.144 4.694 4.550 0.001 0.000 0.254 49 Y C 0.567 176.456 175.900 -0.019 0.000 1.177 49 Y CA -0.501 57.590 58.100 -0.016 0.000 1.216 49 Y CB 0.509 38.961 38.460 -0.012 0.000 1.172 49 Y HN -0.086 nan 8.280 nan 0.000 0.529 50 Q N 0.499 120.343 119.800 0.073 0.000 2.286 50 Q HA 0.232 4.573 4.340 0.002 0.000 0.290 50 Q C 1.174 177.180 176.000 0.010 0.000 1.049 50 Q CA 1.508 57.330 55.803 0.032 0.000 0.923 50 Q CB 0.473 29.216 28.738 0.009 0.000 1.183 50 Q HN 0.736 nan 8.270 nan 0.000 0.383 51 G N 3.860 112.667 108.800 0.011 0.000 2.358 51 G HA2 -0.296 3.665 3.960 0.002 0.000 0.224 51 G HA3 -0.296 3.665 3.960 0.002 0.000 0.224 51 G C 0.924 175.832 174.900 0.013 0.000 1.073 51 G CA 0.402 45.503 45.100 0.001 0.000 0.635 51 G HN 0.631 nan 8.290 nan 0.000 0.509 52 K N -0.760 119.663 120.400 0.037 0.000 2.276 52 K HA 0.545 4.865 4.320 0.002 0.000 0.198 52 K C 0.241 176.885 176.600 0.074 0.000 1.052 52 K CA 0.704 57.029 56.287 0.063 0.000 0.984 52 K CB 0.367 32.933 32.500 0.110 0.000 0.836 52 K HN 0.358 nan 8.250 nan 0.000 0.490 53 L N -0.009 121.264 121.223 0.084 0.000 2.472 53 L HA 0.301 4.642 4.340 0.002 0.000 0.260 53 L C -1.645 175.240 176.870 0.026 0.000 0.963 53 L CA -0.250 54.623 54.840 0.056 0.000 0.829 53 L CB 2.502 44.602 42.059 0.067 0.000 1.348 53 L HN -0.178 nan 8.230 nan 0.000 0.408 54 T N 3.047 117.598 114.554 -0.005 0.000 2.779 54 T HA 0.630 4.981 4.350 0.002 0.000 0.280 54 T C -0.580 174.091 174.700 -0.049 0.000 0.987 54 T CA -0.479 61.601 62.100 -0.033 0.000 0.966 54 T CB 1.553 70.388 68.868 -0.055 0.000 0.933 54 T HN 0.357 nan 8.240 nan 0.000 0.442 55 V N 2.455 122.329 119.914 -0.066 0.000 2.509 55 V HA 0.778 4.899 4.120 0.002 0.000 0.284 55 V C 0.337 176.349 176.094 -0.137 0.000 1.047 55 V CA -0.619 61.628 62.300 -0.089 0.000 0.952 55 V CB 1.045 32.813 31.823 -0.092 0.000 0.988 55 V HN 1.125 nan 8.190 nan 0.000 0.469 56 A N 4.816 127.549 122.820 -0.145 0.000 2.454 56 A HA 0.849 5.170 4.320 0.002 0.000 0.302 56 A C -0.724 176.761 177.584 -0.164 0.000 1.079 56 A CA -0.906 51.023 52.037 -0.181 0.000 0.731 56 A CB 1.662 20.548 19.000 -0.190 0.000 1.299 56 A HN 0.757 nan 8.150 nan 0.000 0.413 57 K N 0.726 121.046 120.400 -0.133 0.000 2.376 57 K HA 0.558 4.879 4.320 0.002 0.000 0.257 57 K C -1.805 174.857 176.600 0.104 0.000 0.939 57 K CA -0.511 55.776 56.287 -0.000 0.000 0.809 57 K CB 2.340 34.859 32.500 0.031 0.000 1.121 57 K HN 0.493 nan 8.250 nan 0.000 0.425 58 L N 3.449 124.704 121.223 0.054 0.000 2.316 58 L HA 0.302 4.643 4.340 0.002 0.000 0.280 58 L C -0.641 176.254 176.870 0.042 0.000 1.006 58 L CA -0.464 54.395 54.840 0.032 0.000 0.836 58 L CB 0.981 42.957 42.059 -0.140 0.000 1.221 58 L HN 0.533 nan 8.230 nan 0.000 0.418 59 N N 4.785 123.438 118.700 -0.077 0.000 2.442 59 N HA 0.072 4.813 4.740 0.002 0.000 0.265 59 N C 0.901 176.258 175.510 -0.256 0.000 1.138 59 N CA -0.022 52.709 53.050 -0.533 0.000 0.956 59 N CB 1.006 39.116 38.487 -0.628 0.000 1.067 59 N HN 0.810 nan 8.380 nan 0.000 0.474 60 I N 0.279 120.715 120.570 -0.223 0.000 3.728 60 I HA 0.143 4.314 4.170 0.002 0.000 0.307 60 I C 0.448 176.560 176.117 -0.008 0.000 1.276 60 I CA 0.211 61.492 61.300 -0.032 0.000 1.285 60 I CB 0.189 38.230 38.000 0.068 0.000 1.038 60 I HN 0.163 nan 8.210 nan 0.000 0.445 61 D N 1.651 122.016 120.400 -0.057 0.000 2.120 61 D HA -0.127 4.514 4.640 0.002 0.000 0.202 61 D C 2.090 178.378 176.300 -0.020 0.000 0.972 61 D CA 1.389 55.395 54.000 0.010 0.000 0.837 61 D CB -0.176 40.639 40.800 0.025 0.000 0.989 61 D HN 0.555 nan 8.370 nan 0.000 0.469 62 Q N -0.011 119.750 119.800 -0.065 0.000 2.245 62 Q HA 0.063 4.404 4.340 0.002 0.000 0.201 62 Q C 0.002 175.993 176.000 -0.015 0.000 0.955 62 Q CA 0.601 56.381 55.803 -0.039 0.000 0.870 62 Q CB 0.350 29.057 28.738 -0.053 0.000 0.945 62 Q HN 0.152 nan 8.270 nan 0.000 0.461 63 N N 0.813 119.505 118.700 -0.014 0.000 2.790 63 N HA 0.145 4.886 4.740 0.002 0.000 0.256 63 N C -2.468 173.057 175.510 0.025 0.000 1.409 63 N CA -0.862 52.195 53.050 0.012 0.000 0.799 63 N CB 1.448 39.950 38.487 0.026 0.000 1.170 63 N HN 0.076 nan 8.380 nan 0.000 0.507 64 P HA 0.137 nan 4.420 nan 0.000 0.257 64 P C 1.114 178.425 177.300 0.018 0.000 1.325 64 P CA 0.203 63.319 63.100 0.027 0.000 0.850 64 P CB 0.299 32.011 31.700 0.021 0.000 1.324 65 G N -0.030 108.778 108.800 0.012 0.000 2.490 65 G HA2 -0.086 3.875 3.960 0.002 0.000 0.211 65 G HA3 -0.086 3.875 3.960 0.002 0.000 0.211 65 G C 1.315 176.204 174.900 -0.018 0.000 1.159 65 G CA 0.666 45.763 45.100 -0.004 0.000 0.819 65 G HN 0.142 nan 8.290 nan 0.000 0.539 66 T N 2.010 116.551 114.554 -0.021 0.000 2.668 66 T HA 0.051 4.401 4.350 0.002 0.000 0.262 66 T C 2.859 177.597 174.700 0.064 0.000 1.045 66 T CA 1.585 63.648 62.100 -0.061 0.000 1.152 66 T CB -0.588 68.113 68.868 -0.278 0.000 0.864 66 T HN 0.316 nan 8.240 nan 0.000 0.419 67 A N 2.496 125.370 122.820 0.091 0.000 1.896 67 A HA -0.141 4.180 4.320 0.002 0.000 0.220 67 A C 0.216 177.755 177.584 -0.075 0.000 1.206 67 A CA 1.968 53.937 52.037 -0.114 0.000 0.647 67 A CB -1.881 16.987 19.000 -0.220 0.000 0.828 67 A HN 0.387 nan 8.150 nan 0.000 0.455 68 P HA -0.131 nan 4.420 nan 0.000 0.217 68 P C 1.547 178.788 177.300 -0.098 0.000 1.148 68 P CA 2.557 65.618 63.100 -0.065 0.000 0.828 68 P CB -0.193 31.477 31.700 -0.051 0.000 0.783 69 K N -1.595 118.715 120.400 -0.150 0.000 2.555 69 K HA -0.098 4.223 4.320 0.002 0.000 0.193 69 K C 1.110 177.351 176.600 -0.598 0.000 1.032 69 K CA 1.181 57.261 56.287 -0.344 0.000 1.004 69 K CB -1.644 30.606 32.500 -0.416 0.000 0.804 69 K HN 0.302 nan 8.250 nan 0.000 0.496 70 Y N -1.247 119.029 120.300 -0.041 0.000 2.500 70 Y HA 0.354 4.905 4.550 0.002 0.000 0.246 70 Y C 1.667 177.524 175.900 -0.072 0.000 1.146 70 Y CA -0.424 57.659 58.100 -0.028 0.000 1.230 70 Y CB 0.817 39.286 38.460 0.014 0.000 1.214 70 Y HN 0.304 nan 8.280 nan 0.000 0.526 71 G N 1.255 110.051 108.800 -0.006 0.000 2.147 71 G HA2 -0.313 3.648 3.960 0.002 0.000 0.244 71 G HA3 -0.313 3.648 3.960 0.002 0.000 0.244 71 G C -0.053 174.816 174.900 -0.052 0.000 1.005 71 G CA -0.046 45.036 45.100 -0.029 0.000 0.713 71 G HN 0.315 nan 8.290 nan 0.000 0.515 72 I N 0.736 121.246 120.570 -0.100 0.000 2.421 72 I HA 0.240 4.411 4.170 0.002 0.000 0.291 72 I C 1.554 177.604 176.117 -0.113 0.000 1.089 72 I CA -0.443 60.755 61.300 -0.170 0.000 1.354 72 I CB 0.701 38.453 38.000 -0.414 0.000 1.413 72 I HN -0.003 nan 8.210 nan 0.000 0.513 73 R N 4.696 125.156 120.500 -0.068 0.000 2.362 73 R HA 0.397 4.738 4.340 0.002 0.000 0.227 73 R C 0.472 176.770 176.300 -0.004 0.000 0.905 73 R CA -0.215 55.865 56.100 -0.032 0.000 1.067 73 R CB 0.758 31.045 30.300 -0.022 0.000 1.078 73 R HN 0.785 nan 8.270 nan 0.000 0.516 74 G N 0.874 109.671 108.800 -0.006 0.000 2.559 74 G HA2 0.510 4.471 3.960 0.002 0.000 0.291 74 G HA3 0.510 4.471 3.960 0.002 0.000 0.291 74 G C -1.343 173.577 174.900 0.034 0.000 1.424 74 G CA -0.771 44.354 45.100 0.042 0.000 0.786 74 G HN 0.079 nan 8.290 nan 0.000 0.485 75 I N -1.680 118.933 120.570 0.071 0.000 2.865 75 I HA 0.781 4.952 4.170 0.002 0.000 0.302 75 I C -2.511 173.627 176.117 0.036 0.000 1.140 75 I CA -2.566 58.761 61.300 0.047 0.000 1.021 75 I CB 2.577 40.588 38.000 0.019 0.000 1.233 75 I HN 0.326 nan 8.210 nan 0.000 0.427 76 P HA 0.367 nan 4.420 nan 0.000 0.284 76 P C -0.893 176.437 177.300 0.051 0.000 1.253 76 P CA -0.103 63.026 63.100 0.048 0.000 0.800 76 P CB 1.450 33.170 31.700 0.033 0.000 0.961 77 T N 2.782 117.402 114.554 0.110 0.000 2.879 77 T HA 0.461 4.812 4.350 0.002 0.000 0.290 77 T C -0.104 174.738 174.700 0.237 0.000 0.993 77 T CA -0.461 61.702 62.100 0.106 0.000 0.975 77 T CB 0.714 69.594 68.868 0.020 0.000 0.981 77 T HN 0.189 nan 8.240 nan 0.000 0.439 78 L N 3.476 124.767 121.223 0.113 0.000 2.309 78 L HA 0.709 5.050 4.340 0.002 0.000 0.282 78 L C -0.860 176.096 176.870 0.143 0.000 1.036 78 L CA -1.090 53.825 54.840 0.124 0.000 0.806 78 L CB 1.287 43.334 42.059 -0.021 0.000 1.220 78 L HN 0.326 nan 8.230 nan 0.000 0.429 79 L N 4.104 125.491 121.223 0.273 0.000 2.372 79 L HA 0.479 4.820 4.340 0.002 0.000 0.274 79 L C -0.870 176.137 176.870 0.228 0.000 0.988 79 L CA -0.435 54.544 54.840 0.231 0.000 0.833 79 L CB 1.674 43.933 42.059 0.334 0.000 1.236 79 L HN 0.431 nan 8.230 nan 0.000 0.410 80 L N 5.202 126.522 121.223 0.162 0.000 2.360 80 L HA 0.473 4.814 4.340 0.002 0.000 0.276 80 L C -1.110 175.735 176.870 -0.041 0.000 1.121 80 L CA 0.795 55.729 54.840 0.157 0.000 0.845 80 L CB 0.138 42.315 42.059 0.197 0.000 1.143 80 L HN 0.467 nan 8.230 nan 0.000 0.452 81 F N 4.340 124.304 119.950 0.023 0.000 2.480 81 F HA 0.573 5.101 4.527 0.001 0.000 0.329 81 F C 0.075 175.868 175.800 -0.011 0.000 1.091 81 F CA -0.659 57.342 58.000 0.001 0.000 0.972 81 F CB 1.666 40.644 39.000 -0.036 0.000 1.150 81 F HN 0.296 nan 8.300 nan 0.000 0.467 82 K N 1.910 122.400 120.400 0.151 0.000 2.541 82 K HA 0.299 4.620 4.320 0.002 0.000 0.250 82 K C -0.937 175.720 176.600 0.094 0.000 0.950 82 K CA -0.893 55.446 56.287 0.088 0.000 0.805 82 K CB 1.338 33.858 32.500 0.033 0.000 1.166 82 K HN 0.552 nan 8.250 nan 0.000 0.430 83 N N 2.008 120.751 118.700 0.072 0.000 2.705 83 N HA -0.207 4.534 4.740 0.002 0.000 0.255 83 N C 0.509 176.076 175.510 0.095 0.000 1.008 83 N CA 1.563 54.649 53.050 0.061 0.000 0.742 83 N CB -1.180 37.333 38.487 0.043 0.000 0.906 83 N HN 1.069 nan 8.380 nan 0.000 0.541 84 G N -1.492 107.384 108.800 0.127 0.000 2.187 84 G HA2 -0.336 3.625 3.960 0.002 0.000 0.261 84 G HA3 -0.336 3.625 3.960 0.002 0.000 0.261 84 G C -0.222 174.873 174.900 0.325 0.000 1.000 84 G CA 0.802 46.008 45.100 0.176 0.000 0.718 84 G HN 0.524 nan 8.290 nan 0.000 0.519 85 E N -0.608 119.776 120.200 0.307 0.000 2.238 85 E HA 0.454 4.805 4.350 0.002 0.000 0.267 85 E C 0.341 176.959 176.600 0.030 0.000 0.887 85 E CA -0.897 55.636 56.400 0.222 0.000 0.769 85 E CB 2.347 32.118 29.700 0.118 0.000 1.187 85 E HN 0.065 nan 8.360 nan 0.000 0.416 86 V N 2.492 122.294 119.914 -0.187 0.000 2.539 86 V HA -0.074 4.047 4.120 0.002 0.000 0.300 86 V C 1.145 177.125 176.094 -0.189 0.000 1.019 86 V CA 1.139 63.167 62.300 -0.455 0.000 1.160 86 V CB 0.612 32.267 31.823 -0.280 0.000 0.901 86 V HN 0.856 nan 8.190 nan 0.000 0.481 87 A N 4.224 126.938 122.820 -0.177 0.000 2.115 87 A HA 0.739 5.060 4.320 0.002 0.000 0.211 87 A C 0.931 178.491 177.584 -0.040 0.000 1.169 87 A CA 0.813 52.806 52.037 -0.072 0.000 0.787 87 A CB 0.248 19.215 19.000 -0.054 0.000 0.858 87 A HN 1.210 nan 8.150 nan 0.000 0.474 88 A N -1.582 121.229 122.820 -0.015 0.000 2.606 88 A HA 0.593 4.914 4.320 0.002 0.000 0.293 88 A C -0.152 177.471 177.584 0.065 0.000 1.082 88 A CA -0.357 51.722 52.037 0.070 0.000 0.685 88 A CB -0.091 19.031 19.000 0.203 0.000 1.284 88 A HN 0.116 nan 8.150 nan 0.000 0.408 89 T N 2.472 117.070 114.554 0.074 0.000 2.937 89 T HA 0.236 4.587 4.350 0.002 0.000 0.316 89 T C 0.579 175.288 174.700 0.015 0.000 1.079 89 T CA 0.463 62.584 62.100 0.034 0.000 1.131 89 T CB -0.016 68.870 68.868 0.030 0.000 1.000 89 T HN 0.718 nan 8.240 nan 0.000 0.549 90 K N 1.205 121.593 120.400 -0.020 0.000 2.485 90 K HA 0.307 4.628 4.320 0.002 0.000 0.277 90 K C -0.047 176.491 176.600 -0.103 0.000 0.990 90 K CA -0.732 55.526 56.287 -0.048 0.000 0.994 90 K CB 0.174 32.647 32.500 -0.045 0.000 0.906 90 K HN 0.415 nan 8.250 nan 0.000 0.488 91 V N -1.177 118.636 119.914 -0.169 0.000 3.001 91 V HA 0.735 4.856 4.120 0.002 0.000 0.314 91 V C 0.316 176.322 176.094 -0.147 0.000 1.099 91 V CA -0.448 61.713 62.300 -0.232 0.000 0.989 91 V CB 1.549 33.063 31.823 -0.516 0.000 1.040 91 V HN 0.944 nan 8.190 nan 0.000 0.434 92 G N 0.550 109.278 108.800 -0.121 0.000 2.531 92 G HA2 0.583 4.544 3.960 0.002 0.000 0.253 92 G HA3 0.583 4.544 3.960 0.002 0.000 0.253 92 G C 0.281 175.139 174.900 -0.071 0.000 1.439 92 G CA -0.489 44.571 45.100 -0.068 0.000 1.056 92 G HN 1.766 nan 8.290 nan 0.000 0.555 93 A N 0.062 122.857 122.820 -0.042 0.000 2.785 93 A HA 0.470 4.791 4.320 0.002 0.000 0.294 93 A C 0.557 178.112 177.584 -0.048 0.000 1.597 93 A CA -0.182 51.832 52.037 -0.039 0.000 1.283 93 A CB -1.017 17.971 19.000 -0.019 0.000 1.088 93 A HN 0.421 nan 8.150 nan 0.000 0.568 94 L N 1.978 123.157 121.223 -0.072 0.000 2.467 94 L HA 0.199 4.540 4.340 0.002 0.000 0.270 94 L C 1.327 178.175 176.870 -0.037 0.000 1.205 94 L CA -0.264 54.538 54.840 -0.063 0.000 0.828 94 L CB 0.763 42.765 42.059 -0.095 0.000 1.101 94 L HN 0.794 nan 8.230 nan 0.000 0.479 95 S N 0.939 116.627 115.700 -0.020 0.000 2.655 95 S HA 0.147 4.618 4.470 0.002 0.000 0.265 95 S C 0.844 175.444 174.600 -0.000 0.000 1.240 95 S CA -0.658 57.538 58.200 -0.008 0.000 0.986 95 S CB 1.396 64.596 63.200 -0.001 0.000 0.985 95 S HN 0.689 nan 8.310 nan 0.000 0.562 96 K N 0.591 120.995 120.400 0.006 0.000 2.063 96 K HA -0.101 4.220 4.320 0.002 0.000 0.208 96 K C 2.110 178.731 176.600 0.036 0.000 1.048 96 K CA 1.557 57.855 56.287 0.019 0.000 0.928 96 K CB -1.249 31.264 32.500 0.022 0.000 0.713 96 K HN 0.820 nan 8.250 nan 0.000 0.442 97 G N 0.710 109.529 108.800 0.032 0.000 2.446 97 G HA2 -0.283 3.678 3.960 0.002 0.000 0.217 97 G HA3 -0.283 3.678 3.960 0.002 0.000 0.217 97 G C 1.260 176.189 174.900 0.048 0.000 1.168 97 G CA 0.795 45.919 45.100 0.040 0.000 0.771 97 G HN 0.454 nan 8.290 nan 0.000 0.551 98 Q N -0.668 119.154 119.800 0.037 0.000 2.311 98 Q HA 0.162 4.503 4.340 0.002 0.000 0.203 98 Q C 2.331 178.374 176.000 0.072 0.000 0.954 98 Q CA 0.233 56.064 55.803 0.046 0.000 0.885 98 Q CB -0.096 28.654 28.738 0.020 0.000 0.963 98 Q HN 0.372 nan 8.270 nan 0.000 0.471 99 L N 1.211 122.464 121.223 0.051 0.000 2.109 99 L HA -0.106 4.235 4.340 0.002 0.000 0.207 99 L C 1.678 178.592 176.870 0.073 0.000 1.086 99 L CA 1.796 56.675 54.840 0.065 0.000 0.760 99 L CB -0.144 41.917 42.059 0.004 0.000 0.910 99 L HN -0.032 nan 8.230 nan 0.000 0.437 100 K N -0.544 119.898 120.400 0.071 0.000 2.057 100 K HA -0.153 4.168 4.320 0.002 0.000 0.206 100 K C 1.963 178.632 176.600 0.115 0.000 1.050 100 K CA 1.633 57.991 56.287 0.119 0.000 0.935 100 K CB -0.111 32.493 32.500 0.173 0.000 0.715 100 K HN 0.380 nan 8.250 nan 0.000 0.439 101 E N 0.118 120.380 120.200 0.105 0.000 2.058 101 E HA -0.213 4.138 4.350 0.002 0.000 0.194 101 E C 1.806 178.466 176.600 0.100 0.000 0.997 101 E CA 1.319 57.775 56.400 0.093 0.000 0.801 101 E CB -0.164 29.588 29.700 0.086 0.000 0.746 101 E HN 0.239 nan 8.360 nan 0.000 0.450 102 F N 1.326 121.267 119.950 -0.016 0.000 2.102 102 F HA -0.171 4.357 4.527 0.001 0.000 0.298 102 F C 1.839 177.615 175.800 -0.040 0.000 1.105 102 F CA 1.342 59.325 58.000 -0.029 0.000 1.239 102 F CB -0.227 38.748 39.000 -0.041 0.000 0.991 102 F HN -0.088 nan 8.300 nan 0.000 0.474 103 L N 0.095 121.170 121.223 -0.246 0.000 2.056 103 L HA -0.207 4.134 4.340 0.002 0.000 0.207 103 L C 2.087 178.854 176.870 -0.172 0.000 1.078 103 L CA 1.497 56.117 54.840 -0.366 0.000 0.749 103 L CB -0.877 40.924 42.059 -0.431 0.000 0.901 103 L HN 0.073 nan 8.230 nan 0.000 0.433 104 D N 0.145 120.536 120.400 -0.014 0.000 2.263 104 D HA -0.122 4.519 4.640 0.002 0.000 0.208 104 D C 2.024 178.305 176.300 -0.032 0.000 0.971 104 D CA 1.282 55.304 54.000 0.038 0.000 0.867 104 D CB 0.088 40.935 40.800 0.079 0.000 0.929 104 D HN 0.331 nan 8.370 nan 0.000 0.492 105 A N 0.023 122.789 122.820 -0.090 0.000 2.132 105 A HA 0.015 4.336 4.320 0.002 0.000 0.213 105 A C 1.780 179.281 177.584 -0.139 0.000 1.154 105 A CA 0.500 52.483 52.037 -0.090 0.000 0.753 105 A CB 0.158 19.120 19.000 -0.063 0.000 0.826 105 A HN 0.088 nan 8.150 nan 0.000 0.469 106 N N -0.988 117.571 118.700 -0.235 0.000 2.257 106 N HA 0.213 4.954 4.740 0.002 0.000 0.200 106 N C 1.323 176.732 175.510 -0.168 0.000 1.163 106 N CA 0.195 53.097 53.050 -0.246 0.000 0.891 106 N CB 0.417 38.637 38.487 -0.446 0.000 1.067 106 N HN 0.354 nan 8.380 nan 0.000 0.497 107 L N 0.559 121.701 121.223 -0.135 0.000 2.130 107 L HA 0.270 4.611 4.340 0.002 0.000 0.200 107 L C 1.238 178.092 176.870 -0.027 0.000 1.075 107 L CA 0.415 55.221 54.840 -0.057 0.000 0.768 107 L CB -0.182 41.876 42.059 -0.000 0.000 0.933 107 L HN -0.015 nan 8.230 nan 0.000 0.451 108 A N 0.000 122.809 122.820 -0.019 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 108 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486