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 3gzn_1_I DATA FIRST_RESID -2 DATA SEQUENCE HHHMLIKVKT LTGKEIEIDI EPTDKVERIK ERVEEKEGIP PQQQRLIYSG DATA SEQUENCE KQMNDEKTAA DYKILGGSVL HLVLALRGG 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.263 175.328 -0.109 0.000 0.993 -2 H CA 0.000 55.980 56.048 -0.114 0.000 1.023 -2 H CB 0.000 29.738 29.762 -0.041 0.000 1.292 -1 H N 0.334 119.406 119.070 0.003 0.000 2.319 -1 H HA 0.045 4.601 4.556 0.000 0.000 0.299 -1 H C 0.465 175.869 175.328 0.126 0.000 1.092 -1 H CA 1.849 57.923 56.048 0.044 0.000 1.302 -1 H CB -0.155 29.632 29.762 0.043 0.000 1.373 -1 H HN 0.865 nan 8.280 nan 0.000 0.497 0 H N -0.716 118.425 119.070 0.118 0.000 2.680 0 H HA -0.138 4.418 4.556 0.000 0.000 0.328 0 H C -0.539 174.817 175.328 0.046 0.000 1.139 0 H CA -0.144 55.937 56.048 0.055 0.000 1.124 0 H CB -1.249 28.529 29.762 0.028 0.000 1.584 0 H HN 0.357 nan 8.280 nan 0.000 0.410 1 M N 1.967 121.634 119.600 0.111 0.000 2.185 1 M HA 0.135 4.615 4.480 0.000 0.000 0.357 1 M C 0.126 176.420 176.300 -0.009 0.000 1.260 1 M CA -0.518 54.811 55.300 0.049 0.000 1.124 1 M CB 0.986 33.602 32.600 0.027 0.000 1.600 1 M HN 0.049 nan 8.290 nan 0.000 0.467 2 L N 5.872 127.088 121.223 -0.012 0.000 2.352 2 L HA 0.439 4.779 4.340 0.000 0.000 0.272 2 L C 0.014 176.860 176.870 -0.040 0.000 1.109 2 L CA -0.035 54.784 54.840 -0.034 0.000 0.952 2 L CB -0.368 41.676 42.059 -0.025 0.000 1.314 2 L HN 0.582 nan 8.230 nan 0.000 0.427 3 I N -1.032 119.502 120.570 -0.060 0.000 2.677 3 I HA 0.769 4.939 4.170 0.000 0.000 0.305 3 I C 0.311 176.382 176.117 -0.076 0.000 0.988 3 I CA -0.618 60.635 61.300 -0.079 0.000 1.260 3 I CB 0.902 38.830 38.000 -0.120 0.000 1.410 3 I HN 0.389 nan 8.210 nan 0.000 0.523 4 K N 4.145 124.496 120.400 -0.081 0.000 2.208 4 K HA 0.809 5.129 4.320 0.000 0.000 0.247 4 K C -1.122 175.409 176.600 -0.115 0.000 0.953 4 K CA -0.623 55.614 56.287 -0.084 0.000 0.837 4 K CB 1.772 34.231 32.500 -0.069 0.000 1.131 4 K HN 0.586 nan 8.250 nan 0.000 0.431 5 V N 3.120 122.967 119.914 -0.111 0.000 2.483 5 V HA 0.397 4.517 4.120 0.000 0.000 0.297 5 V C -0.478 175.537 176.094 -0.132 0.000 1.027 5 V CA -1.109 61.113 62.300 -0.130 0.000 0.855 5 V CB 1.603 33.372 31.823 -0.090 0.000 0.995 5 V HN 0.826 nan 8.190 nan 0.000 0.424 6 K N 3.115 123.393 120.400 -0.203 0.000 2.227 6 K HA 0.483 4.803 4.320 0.000 0.000 0.280 6 K C 0.476 177.053 176.600 -0.037 0.000 1.041 6 K CA -0.326 55.887 56.287 -0.124 0.000 0.905 6 K CB 1.578 33.987 32.500 -0.151 0.000 1.068 6 K HN 0.892 nan 8.250 nan 0.000 0.470 7 T N -0.540 114.007 114.554 -0.012 0.000 2.788 7 T HA 0.172 4.522 4.350 0.000 0.000 0.280 7 T C 1.444 176.160 174.700 0.027 0.000 0.984 7 T CA -0.711 61.392 62.100 0.005 0.000 0.972 7 T CB 0.492 69.358 68.868 -0.003 0.000 1.039 7 T HN 0.491 nan 8.240 nan 0.000 0.530 8 L N 0.987 122.224 121.223 0.023 0.000 2.551 8 L HA -0.021 4.319 4.340 0.000 0.000 0.230 8 L C 2.488 179.371 176.870 0.022 0.000 1.163 8 L CA 1.447 56.303 54.840 0.026 0.000 0.826 8 L CB -0.677 41.392 42.059 0.016 0.000 0.943 8 L HN 1.039 nan 8.230 nan 0.000 0.452 9 T N -5.652 108.913 114.554 0.019 0.000 3.044 9 T HA 0.317 4.667 4.350 0.000 0.000 0.260 9 T C 1.348 176.059 174.700 0.019 0.000 1.019 9 T CA 0.374 62.483 62.100 0.015 0.000 0.921 9 T CB 0.977 69.850 68.868 0.008 0.000 1.053 9 T HN 0.346 nan 8.240 nan 0.000 0.533 10 G N 1.734 110.551 108.800 0.027 0.000 2.176 10 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 10 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 10 G C 0.040 174.949 174.900 0.014 0.000 0.979 10 G CA 0.185 45.303 45.100 0.031 0.000 0.641 10 G HN 0.876 nan 8.290 nan 0.000 0.530 11 K N 1.338 121.741 120.400 0.005 0.000 2.472 11 K HA 0.350 4.670 4.320 0.000 0.000 0.280 11 K C 0.240 176.830 176.600 -0.017 0.000 1.028 11 K CA 0.282 56.566 56.287 -0.005 0.000 1.045 11 K CB 0.245 32.741 32.500 -0.006 0.000 0.902 11 K HN 0.377 nan 8.250 nan 0.000 0.478 12 E N 5.116 125.303 120.200 -0.021 0.000 2.156 12 E HA 0.316 4.666 4.350 0.000 0.000 0.279 12 E C -0.749 175.829 176.600 -0.036 0.000 0.965 12 E CA -0.844 55.534 56.400 -0.037 0.000 0.789 12 E CB 0.674 30.354 29.700 -0.033 0.000 1.098 12 E HN 0.618 nan 8.360 nan 0.000 0.397 13 I N 0.323 120.866 120.570 -0.046 0.000 2.689 13 I HA 0.562 4.732 4.170 0.000 0.000 0.299 13 I C -0.617 175.470 176.117 -0.049 0.000 1.059 13 I CA -0.976 60.300 61.300 -0.041 0.000 1.055 13 I CB 2.053 40.031 38.000 -0.038 0.000 1.243 13 I HN 0.398 nan 8.210 nan 0.000 0.425 14 E N 4.877 125.051 120.200 -0.043 0.000 2.231 14 E HA 0.657 5.007 4.350 0.000 0.000 0.277 14 E C -1.418 175.151 176.600 -0.053 0.000 0.999 14 E CA -0.752 55.619 56.400 -0.048 0.000 0.827 14 E CB 1.772 31.447 29.700 -0.040 0.000 1.101 14 E HN 0.626 nan 8.360 nan 0.000 0.393 15 I N 2.861 123.395 120.570 -0.060 0.000 2.582 15 I HA 0.163 4.333 4.170 0.000 0.000 0.292 15 I C -0.967 175.105 176.117 -0.074 0.000 1.066 15 I CA -0.930 60.331 61.300 -0.064 0.000 1.053 15 I CB 2.058 40.020 38.000 -0.063 0.000 1.241 15 I HN 0.487 nan 8.210 nan 0.000 0.421 16 D N 7.020 127.366 120.400 -0.091 0.000 2.280 16 D HA 0.578 5.218 4.640 0.000 0.000 0.243 16 D C -0.773 175.475 176.300 -0.086 0.000 1.129 16 D CA -0.030 53.897 54.000 -0.121 0.000 0.848 16 D CB 0.806 41.473 40.800 -0.221 0.000 1.107 16 D HN 0.389 nan 8.370 nan 0.000 0.471 17 I N -0.073 120.465 120.570 -0.055 0.000 3.343 17 I HA 0.656 4.826 4.170 0.000 0.000 0.315 17 I C -0.679 175.446 176.117 0.014 0.000 1.153 17 I CA -0.855 60.430 61.300 -0.024 0.000 0.952 17 I CB 1.826 39.804 38.000 -0.037 0.000 1.287 17 I HN 0.009 nan 8.210 nan 0.000 0.472 18 E N 1.314 121.519 120.200 0.008 0.000 2.312 18 E HA 0.378 4.728 4.350 0.000 0.000 0.267 18 E C -2.258 174.292 176.600 -0.084 0.000 0.894 18 E CA -1.889 54.509 56.400 -0.004 0.000 0.773 18 E CB 1.826 31.550 29.700 0.040 0.000 1.241 18 E HN 0.405 nan 8.360 nan 0.000 0.432 19 P HA -0.166 nan 4.420 nan 0.000 0.219 19 P C 1.129 178.363 177.300 -0.110 0.000 1.146 19 P CA 1.561 64.545 63.100 -0.194 0.000 0.808 19 P CB -0.010 31.478 31.700 -0.353 0.000 0.779 20 T N -4.388 110.114 114.554 -0.087 0.000 3.067 20 T HA -0.017 4.333 4.350 0.000 0.000 0.261 20 T C 0.417 175.105 174.700 -0.021 0.000 1.110 20 T CA 0.019 62.093 62.100 -0.042 0.000 1.113 20 T CB -1.034 67.821 68.868 -0.022 0.000 0.917 20 T HN 0.011 nan 8.240 nan 0.000 0.499 21 D N 2.387 122.776 120.400 -0.018 0.000 2.450 21 D HA 0.214 4.854 4.640 0.000 0.000 0.247 21 D C 0.056 176.359 176.300 0.005 0.000 1.162 21 D CA 0.250 54.247 54.000 -0.005 0.000 0.879 21 D CB 0.653 41.448 40.800 -0.008 0.000 1.163 21 D HN 0.347 nan 8.370 nan 0.000 0.472 22 K N 1.422 121.829 120.400 0.011 0.000 2.319 22 K HA 0.056 4.376 4.320 0.000 0.000 0.265 22 K C 0.958 177.575 176.600 0.029 0.000 1.000 22 K CA -0.615 55.687 56.287 0.024 0.000 0.943 22 K CB 1.005 33.516 32.500 0.019 0.000 0.950 22 K HN 0.177 nan 8.250 nan 0.000 0.485 23 V N 2.565 122.511 119.914 0.054 0.000 2.392 23 V HA -0.275 3.845 4.120 0.000 0.000 0.249 23 V C 1.973 178.075 176.094 0.014 0.000 1.059 23 V CA 1.799 64.124 62.300 0.041 0.000 1.051 23 V CB -0.606 31.259 31.823 0.069 0.000 0.658 23 V HN 0.801 nan 8.190 nan 0.000 0.455 24 E N -0.367 119.844 120.200 0.018 0.000 2.172 24 E HA -0.355 3.995 4.350 0.000 0.000 0.213 24 E C 2.461 179.062 176.600 0.001 0.000 1.051 24 E CA 2.056 58.461 56.400 0.009 0.000 0.860 24 E CB -0.272 29.435 29.700 0.011 0.000 0.755 24 E HN 0.466 nan 8.360 nan 0.000 0.462 25 R N 0.357 120.857 120.500 0.000 0.000 2.115 25 R HA -0.061 4.279 4.340 0.000 0.000 0.226 25 R C 2.417 178.709 176.300 -0.014 0.000 1.100 25 R CA 0.644 56.741 56.100 -0.005 0.000 0.980 25 R CB -0.085 30.213 30.300 -0.003 0.000 0.875 25 R HN 0.182 nan 8.270 nan 0.000 0.445 26 I N 0.945 121.505 120.570 -0.017 0.000 2.208 26 I HA -0.316 3.854 4.170 0.000 0.000 0.245 26 I C 2.198 178.298 176.117 -0.029 0.000 1.097 26 I CA 1.520 62.801 61.300 -0.031 0.000 1.363 26 I CB -0.187 37.789 38.000 -0.041 0.000 1.051 26 I HN 0.129 nan 8.210 nan 0.000 0.413 27 K N 0.654 121.040 120.400 -0.022 0.000 2.057 27 K HA -0.199 4.121 4.320 0.000 0.000 0.207 27 K C 1.966 178.556 176.600 -0.017 0.000 1.049 27 K CA 1.502 57.778 56.287 -0.020 0.000 0.931 27 K CB -0.174 32.318 32.500 -0.014 0.000 0.714 27 K HN 0.404 nan 8.250 nan 0.000 0.440 28 E N 0.251 120.443 120.200 -0.014 0.000 2.153 28 E HA -0.150 4.200 4.350 0.000 0.000 0.194 28 E C 2.054 178.644 176.600 -0.016 0.000 0.988 28 E CA 0.636 57.029 56.400 -0.012 0.000 0.811 28 E CB 0.084 29.778 29.700 -0.009 0.000 0.746 28 E HN 0.158 nan 8.360 nan 0.000 0.466 29 R N 0.491 120.978 120.500 -0.021 0.000 2.115 29 R HA -0.056 4.284 4.340 0.000 0.000 0.226 29 R C 2.349 178.632 176.300 -0.027 0.000 1.100 29 R CA 0.645 56.730 56.100 -0.026 0.000 0.980 29 R CB -0.547 29.733 30.300 -0.034 0.000 0.875 29 R HN 0.130 nan 8.270 nan 0.000 0.445 30 V N 0.983 120.881 119.914 -0.027 0.000 2.283 30 V HA -0.188 3.932 4.120 0.000 0.000 0.243 30 V C 2.437 178.518 176.094 -0.020 0.000 1.039 30 V CA 1.711 63.995 62.300 -0.027 0.000 1.016 30 V CB -0.530 31.276 31.823 -0.028 0.000 0.650 30 V HN 0.346 nan 8.190 nan 0.000 0.449 31 E N 0.248 120.438 120.200 -0.017 0.000 2.097 31 E HA -0.326 4.024 4.350 0.000 0.000 0.196 31 E C 2.287 178.880 176.600 -0.013 0.000 1.000 31 E CA 1.861 58.254 56.400 -0.013 0.000 0.804 31 E CB -0.135 29.559 29.700 -0.010 0.000 0.740 31 E HN 0.697 nan 8.360 nan 0.000 0.454 32 E N 0.078 120.269 120.200 -0.014 0.000 2.118 32 E HA -0.206 4.144 4.350 0.000 0.000 0.195 32 E C 1.804 178.396 176.600 -0.015 0.000 0.992 32 E CA 1.104 57.496 56.400 -0.014 0.000 0.804 32 E CB 0.157 29.848 29.700 -0.015 0.000 0.741 32 E HN 0.167 nan 8.360 nan 0.000 0.458 33 K N -0.560 119.830 120.400 -0.017 0.000 2.262 33 K HA -0.034 4.286 4.320 0.000 0.000 0.200 33 K C 1.375 177.966 176.600 -0.015 0.000 1.049 33 K CA 0.757 57.034 56.287 -0.017 0.000 0.979 33 K CB 0.332 32.819 32.500 -0.022 0.000 0.773 33 K HN -0.065 nan 8.250 nan 0.000 0.474 34 E N -1.174 119.017 120.200 -0.014 0.000 2.603 34 E HA 0.106 4.456 4.350 0.000 0.000 0.224 34 E C 0.412 177.006 176.600 -0.009 0.000 0.896 34 E CA 0.545 56.938 56.400 -0.012 0.000 1.224 34 E CB 1.216 30.908 29.700 -0.014 0.000 1.206 34 E HN 0.293 nan 8.360 nan 0.000 0.576 35 G N 1.175 109.969 108.800 -0.009 0.000 2.148 35 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 35 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 35 G C 0.173 175.069 174.900 -0.007 0.000 0.981 35 G CA 0.412 45.508 45.100 -0.007 0.000 0.670 35 G HN 0.255 nan 8.290 nan 0.000 0.528 36 I N 2.323 122.889 120.570 -0.008 0.000 2.406 36 I HA 0.227 4.397 4.170 0.000 0.000 0.293 36 I C -1.745 174.368 176.117 -0.007 0.000 1.101 36 I CA -2.002 59.294 61.300 -0.007 0.000 1.334 36 I CB 0.770 38.766 38.000 -0.008 0.000 1.421 36 I HN -0.126 nan 8.210 nan 0.000 0.513 37 P HA 0.001 nan 4.420 nan 0.000 0.264 37 P C -2.023 175.274 177.300 -0.004 0.000 1.183 37 P CA -0.830 62.268 63.100 -0.004 0.000 0.763 37 P CB 0.106 31.804 31.700 -0.003 0.000 0.807 38 P HA -0.172 nan 4.420 nan 0.000 0.218 38 P C 1.742 179.040 177.300 -0.003 0.000 1.149 38 P CA 1.710 64.807 63.100 -0.005 0.000 0.817 38 P CB -0.487 31.210 31.700 -0.004 0.000 0.785 39 Q N 0.205 120.004 119.800 -0.001 0.000 2.291 39 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 39 Q C 1.971 177.971 176.000 -0.000 0.000 0.976 39 Q CA 1.627 57.430 55.803 0.000 0.000 0.875 39 Q CB -1.553 27.186 28.738 0.001 0.000 0.927 39 Q HN 0.443 nan 8.270 nan 0.000 0.450 40 Q N -0.482 119.317 119.800 -0.001 0.000 2.408 40 Q HA 0.082 4.422 4.340 0.000 0.000 0.205 40 Q C 0.237 176.236 176.000 -0.001 0.000 0.919 40 Q CA -0.191 55.612 55.803 -0.001 0.000 0.932 40 Q CB 0.576 29.313 28.738 -0.001 0.000 1.058 40 Q HN 0.726 nan 8.270 nan 0.000 0.517 41 Q N 1.264 121.062 119.800 -0.003 0.000 2.314 41 Q HA 0.198 4.538 4.340 0.000 0.000 0.258 41 Q C -0.440 175.556 176.000 -0.006 0.000 0.954 41 Q CA 0.308 56.108 55.803 -0.005 0.000 0.890 41 Q CB 0.730 29.462 28.738 -0.010 0.000 1.210 41 Q HN -0.080 nan 8.270 nan 0.000 0.410 42 R N 3.073 123.571 120.500 -0.004 0.000 2.468 42 R HA 0.416 4.756 4.340 0.000 0.000 0.302 42 R C -0.997 175.300 176.300 -0.006 0.000 1.041 42 R CA -0.466 55.630 56.100 -0.006 0.000 0.899 42 R CB 0.745 31.044 30.300 -0.001 0.000 1.167 42 R HN 0.563 nan 8.270 nan 0.000 0.483 43 L N 3.874 125.083 121.223 -0.024 0.000 2.307 43 L HA 0.541 4.881 4.340 0.000 0.000 0.282 43 L C -0.038 176.811 176.870 -0.034 0.000 1.051 43 L CA -0.671 54.152 54.840 -0.029 0.000 0.804 43 L CB 1.166 43.188 42.059 -0.062 0.000 1.197 43 L HN 0.300 nan 8.230 nan 0.000 0.431 44 I N 3.413 123.997 120.570 0.023 0.000 2.478 44 I HA 0.304 4.474 4.170 0.000 0.000 0.287 44 I C -1.186 175.012 176.117 0.136 0.000 1.042 44 I CA -0.545 60.778 61.300 0.038 0.000 1.067 44 I CB 1.714 39.740 38.000 0.042 0.000 1.233 44 I HN 0.442 nan 8.210 nan 0.000 0.431 45 Y N 4.458 124.715 120.300 -0.072 0.000 2.406 45 Y HA 0.293 4.843 4.550 0.000 0.000 0.340 45 Y C 0.944 176.843 175.900 -0.003 0.000 0.975 45 Y CA -0.709 57.375 58.100 -0.028 0.000 1.056 45 Y CB 1.833 40.254 38.460 -0.066 0.000 1.210 45 Y HN 0.674 nan 8.280 nan 0.000 0.448 46 S N 4.088 119.408 115.700 -0.634 0.000 3.427 46 S HA -0.212 4.258 4.470 0.000 0.000 0.373 46 S C 1.235 175.736 174.600 -0.165 0.000 0.973 46 S CA 2.059 59.999 58.200 -0.434 0.000 1.218 46 S CB -1.596 61.298 63.200 -0.511 0.000 0.912 46 S HN 2.270 nan 8.310 nan 0.000 0.483 47 G N -1.227 107.509 108.800 -0.108 0.000 2.267 47 G HA2 -0.141 3.819 3.960 0.000 0.000 0.257 47 G HA3 -0.141 3.819 3.960 0.000 0.000 0.257 47 G C 0.099 174.989 174.900 -0.018 0.000 0.998 47 G CA 1.063 46.131 45.100 -0.053 0.000 0.620 47 G HN 1.779 nan 8.290 nan 0.000 0.529 48 K N -0.062 120.338 120.400 -0.001 0.000 2.201 48 K HA 0.882 5.202 4.320 0.000 0.000 0.278 48 K C 0.269 176.853 176.600 -0.026 0.000 1.027 48 K CA 0.985 57.294 56.287 0.036 0.000 0.909 48 K CB 0.377 32.967 32.500 0.149 0.000 1.062 48 K HN 1.807 nan 8.250 nan 0.000 0.465 49 Q N 2.423 122.221 119.800 -0.003 0.000 2.307 49 Q HA 0.493 4.833 4.340 0.000 0.000 0.261 49 Q C 0.233 176.189 176.000 -0.073 0.000 1.051 49 Q CA -0.161 55.624 55.803 -0.031 0.000 0.911 49 Q CB -0.315 28.425 28.738 0.004 0.000 1.227 49 Q HN 0.711 nan 8.270 nan 0.000 0.418 50 M N 3.584 123.059 119.600 -0.208 0.000 2.266 50 M HA 0.103 4.583 4.480 0.000 0.000 0.340 50 M C 0.317 176.585 176.300 -0.054 0.000 1.486 50 M CA -0.284 54.784 55.300 -0.387 0.000 1.209 50 M CB 0.403 32.680 32.600 -0.538 0.000 1.714 50 M HN 0.729 nan 8.290 nan 0.000 0.459 51 N N 3.391 122.189 118.700 0.164 0.000 2.447 51 N HA -0.066 4.674 4.740 0.000 0.000 0.263 51 N C 0.381 175.968 175.510 0.127 0.000 1.226 51 N CA 0.381 53.524 53.050 0.154 0.000 0.906 51 N CB 0.676 39.276 38.487 0.189 0.000 1.060 51 N HN 0.667 nan 8.380 nan 0.000 0.468 52 D N 2.453 122.893 120.400 0.068 0.000 2.149 52 D HA -0.237 4.403 4.640 0.000 0.000 0.194 52 D C 0.903 177.236 176.300 0.056 0.000 1.001 52 D CA 1.517 55.546 54.000 0.049 0.000 0.849 52 D CB 0.353 41.170 40.800 0.029 0.000 0.939 52 D HN 0.625 nan 8.370 nan 0.000 0.449 53 E N 1.062 121.296 120.200 0.056 0.000 2.158 53 E HA -0.010 4.340 4.350 0.000 0.000 0.191 53 E C 0.954 177.579 176.600 0.042 0.000 0.982 53 E CA 0.566 56.991 56.400 0.040 0.000 0.823 53 E CB -0.128 29.589 29.700 0.029 0.000 0.766 53 E HN 0.251 nan 8.360 nan 0.000 0.468 54 K N -0.006 120.435 120.400 0.067 0.000 2.233 54 K HA 0.378 4.698 4.320 0.000 0.000 0.239 54 K C 0.776 177.418 176.600 0.069 0.000 1.064 54 K CA 0.239 56.548 56.287 0.037 0.000 0.884 54 K CB -0.627 31.861 32.500 -0.020 0.000 1.166 54 K HN 0.303 nan 8.250 nan 0.000 0.512 55 T N -4.448 110.120 114.554 0.023 0.000 2.905 55 T HA 0.598 4.948 4.350 0.000 0.000 0.283 55 T C 1.367 176.125 174.700 0.098 0.000 1.031 55 T CA 0.234 62.357 62.100 0.038 0.000 1.002 55 T CB 1.427 70.287 68.868 -0.014 0.000 1.200 55 T HN 0.968 nan 8.240 nan 0.000 0.560 56 A N 0.155 123.011 122.820 0.059 0.000 1.968 56 A HA 0.348 4.668 4.320 0.000 0.000 0.217 56 A C 2.534 180.141 177.584 0.038 0.000 1.169 56 A CA 1.616 53.691 52.037 0.064 0.000 0.638 56 A CB -1.476 17.517 19.000 -0.013 0.000 0.812 56 A HN 1.212 nan 8.150 nan 0.000 0.446 57 A N 1.297 124.105 122.820 -0.021 0.000 1.873 57 A HA -0.133 4.187 4.320 0.000 0.000 0.215 57 A C 1.474 179.030 177.584 -0.047 0.000 1.186 57 A CA 1.683 53.693 52.037 -0.045 0.000 0.616 57 A CB -0.608 18.351 19.000 -0.069 0.000 0.823 57 A HN 0.577 nan 8.150 nan 0.000 0.442 58 D N -1.961 118.371 120.400 -0.115 0.000 2.324 58 D HA 0.008 4.649 4.640 0.000 0.000 0.235 58 D C 0.343 176.418 176.300 -0.375 0.000 1.095 58 D CA 0.290 54.160 54.000 -0.217 0.000 0.871 58 D CB -0.600 40.047 40.800 -0.254 0.000 0.906 58 D HN 0.639 nan 8.370 nan 0.000 0.522 59 Y N 0.150 120.471 120.300 0.035 0.000 2.557 59 Y HA 0.244 4.794 4.550 0.000 0.000 0.247 59 Y C 0.313 176.293 175.900 0.134 0.000 1.164 59 Y CA -0.779 57.376 58.100 0.091 0.000 1.218 59 Y CB 0.440 38.961 38.460 0.101 0.000 1.210 59 Y HN -0.242 nan 8.280 nan 0.000 0.529 60 K N 0.749 121.246 120.400 0.161 0.000 3.016 60 K HA -0.213 4.107 4.320 0.000 0.000 0.262 60 K C -0.667 176.028 176.600 0.159 0.000 1.043 60 K CA 0.499 56.867 56.287 0.135 0.000 0.761 60 K CB -1.743 30.836 32.500 0.132 0.000 1.230 60 K HN 0.386 nan 8.250 nan 0.000 0.485 61 I N 0.835 121.447 120.570 0.070 0.000 2.406 61 I HA 0.111 4.281 4.170 0.000 0.000 0.293 61 I C 1.468 177.548 176.117 -0.062 0.000 1.101 61 I CA -0.129 61.103 61.300 -0.114 0.000 1.334 61 I CB 0.014 37.850 38.000 -0.273 0.000 1.421 61 I HN 0.183 nan 8.210 nan 0.000 0.513 62 L N 5.818 127.032 121.223 -0.015 0.000 2.793 62 L HA 0.785 5.125 4.340 0.000 0.000 0.188 62 L C 1.683 178.550 176.870 -0.005 0.000 1.949 62 L CA 0.311 55.157 54.840 0.010 0.000 2.556 62 L CB -1.031 41.057 42.059 0.049 0.000 2.898 62 L HN 0.628 nan 8.230 nan 0.000 0.621 63 G N -0.756 108.058 108.800 0.023 0.000 2.705 63 G HA2 0.098 4.058 3.960 0.000 0.000 0.214 63 G HA3 0.098 4.058 3.960 0.000 0.000 0.214 63 G C 1.307 176.209 174.900 0.004 0.000 1.321 63 G CA 1.093 46.205 45.100 0.020 0.000 0.826 63 G HN 1.688 nan 8.290 nan 0.000 0.595 64 G N 0.262 109.073 108.800 0.017 0.000 3.124 64 G HA2 0.310 4.270 3.960 0.000 0.000 0.212 64 G HA3 0.310 4.270 3.960 0.000 0.000 0.212 64 G C 0.683 175.593 174.900 0.017 0.000 1.181 64 G CA 0.388 45.495 45.100 0.013 0.000 0.803 64 G HN 0.401 nan 8.290 nan 0.000 0.529 65 S N -0.535 115.168 115.700 0.005 0.000 2.561 65 S HA 0.156 4.626 4.470 0.000 0.000 0.294 65 S C 0.225 174.819 174.600 -0.010 0.000 1.294 65 S CA 0.001 58.212 58.200 0.018 0.000 1.055 65 S CB 1.465 64.536 63.200 -0.214 0.000 0.819 65 S HN 0.082 nan 8.310 nan 0.000 0.503 66 V N 5.088 125.077 119.914 0.124 0.000 2.350 66 V HA 0.340 4.460 4.120 0.000 0.000 0.285 66 V C 0.061 176.191 176.094 0.060 0.000 1.014 66 V CA -0.569 61.740 62.300 0.016 0.000 0.831 66 V CB 0.828 32.645 31.823 -0.009 0.000 1.000 66 V HN 0.663 nan 8.190 nan 0.000 0.433 67 L N 4.353 125.524 121.223 -0.088 0.000 2.399 67 L HA 0.575 4.915 4.340 0.000 0.000 0.266 67 L C -0.486 176.275 176.870 -0.183 0.000 1.114 67 L CA -0.553 54.271 54.840 -0.028 0.000 0.804 67 L CB 0.898 42.906 42.059 -0.084 0.000 1.146 67 L HN 0.647 nan 8.230 nan 0.000 0.451 68 H N 1.673 120.769 119.070 0.044 0.000 2.658 68 H HA 0.416 4.972 4.556 0.000 0.000 0.337 68 H C -0.639 174.690 175.328 0.001 0.000 1.009 68 H CA -0.490 55.570 56.048 0.019 0.000 1.231 68 H CB 1.644 31.419 29.762 0.021 0.000 1.508 68 H HN 0.378 nan 8.280 nan 0.000 0.517 69 L N 3.703 124.979 121.223 0.088 0.000 2.426 69 L HA 0.364 4.704 4.340 0.000 0.000 0.271 69 L C -0.341 176.565 176.870 0.060 0.000 1.169 69 L CA -0.171 54.699 54.840 0.050 0.000 0.836 69 L CB 0.616 42.687 42.059 0.020 0.000 1.112 69 L HN 0.342 nan 8.230 nan 0.000 0.465 70 V N 3.683 123.618 119.914 0.035 0.000 3.114 70 V HA 0.590 4.710 4.120 0.000 0.000 0.308 70 V C -1.030 175.071 176.094 0.012 0.000 1.168 70 V CA -0.617 61.697 62.300 0.024 0.000 1.015 70 V CB 2.835 34.670 31.823 0.020 0.000 1.050 70 V HN 0.409 nan 8.190 nan 0.000 0.433 71 L N 1.764 122.991 121.223 0.007 0.000 2.479 71 L HA 0.976 5.316 4.340 0.000 0.000 0.255 71 L C -0.619 176.251 176.870 0.001 0.000 1.026 71 L CA -0.501 54.341 54.840 0.004 0.000 0.842 71 L CB 2.081 44.143 42.059 0.004 0.000 1.444 71 L HN 0.848 nan 8.230 nan 0.000 0.409 72 A N 2.781 125.601 122.820 0.000 0.000 2.343 72 A HA 0.805 5.125 4.320 0.000 0.000 0.308 72 A C -1.641 175.943 177.584 -0.000 0.000 1.092 72 A CA -0.363 51.673 52.037 -0.001 0.000 0.751 72 A CB 0.976 19.976 19.000 -0.001 0.000 1.203 72 A HN 0.527 nan 8.150 nan 0.000 0.452 73 L N 2.226 123.448 121.223 -0.001 0.000 2.307 73 L HA 0.635 4.975 4.340 0.000 0.000 0.284 73 L C 1.770 178.640 176.870 -0.001 0.000 1.023 73 L CA -0.290 54.550 54.840 -0.001 0.000 0.810 73 L CB 1.403 43.462 42.059 -0.001 0.000 1.231 73 L HN 0.955 nan 8.230 nan 0.000 0.423 74 R N 3.040 123.539 120.500 -0.000 0.000 2.153 74 R HA 0.266 4.606 4.340 0.000 0.000 0.218 74 R C 0.877 177.176 176.300 -0.000 0.000 1.072 74 R CA 0.869 56.969 56.100 -0.000 0.000 0.990 74 R CB -0.939 29.361 30.300 0.000 0.000 0.889 74 R HN 0.791 nan 8.270 nan 0.000 0.452 75 G N -1.464 107.336 108.800 -0.000 0.000 2.477 75 G HA2 0.552 4.512 3.960 0.000 0.000 0.304 75 G HA3 0.552 4.512 3.960 0.000 0.000 0.304 75 G C 0.115 175.015 174.900 -0.001 0.000 1.175 75 G CA 0.045 45.145 45.100 -0.001 0.000 0.907 75 G HN 0.920 nan 8.290 nan 0.000 0.509 76 G N 0.000 108.799 108.800 -0.001 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925