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 1n33_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 2.117 122.688 120.570 0.003 0.000 2.517 4 I HA 0.288 4.458 4.170 0.000 0.000 0.280 4 I C -0.254 175.865 176.117 0.003 0.000 1.061 4 I CA -0.488 60.813 61.300 0.002 0.000 1.091 4 I CB 1.559 39.560 38.000 0.002 0.000 1.205 4 I HN 0.301 nan 8.210 nan 0.000 0.459 5 R N 6.569 127.071 120.500 0.003 0.000 2.404 5 R HA 0.465 4.806 4.340 0.000 0.000 0.315 5 R C -0.391 175.912 176.300 0.004 0.000 1.032 5 R CA 0.103 56.206 56.100 0.004 0.000 0.992 5 R CB 0.305 30.607 30.300 0.004 0.000 0.959 5 R HN 0.671 nan 8.270 nan 0.000 0.428 6 I N 0.113 120.686 120.570 0.005 0.000 2.466 6 I HA 0.367 4.537 4.170 0.000 0.000 0.279 6 I C -0.628 175.494 176.117 0.008 0.000 1.033 6 I CA -0.813 60.490 61.300 0.005 0.000 1.123 6 I CB 1.620 39.623 38.000 0.005 0.000 1.237 6 I HN 0.245 nan 8.210 nan 0.000 0.460 7 K N 6.614 127.019 120.400 0.008 0.000 2.300 7 K HA 0.503 4.823 4.320 0.000 0.000 0.264 7 K C -0.956 175.651 176.600 0.012 0.000 1.083 7 K CA -0.618 55.676 56.287 0.012 0.000 0.958 7 K CB 1.183 33.691 32.500 0.012 0.000 1.318 7 K HN 0.622 nan 8.250 nan 0.000 0.448 8 L N 4.998 126.231 121.223 0.017 0.000 2.315 8 L HA 0.260 4.600 4.340 0.000 0.000 0.283 8 L C 0.297 177.187 176.870 0.032 0.000 1.089 8 L CA 0.024 54.875 54.840 0.018 0.000 0.833 8 L CB 0.266 42.338 42.059 0.022 0.000 1.170 8 L HN 0.432 nan 8.230 nan 0.000 0.442 9 R N 2.448 122.959 120.500 0.019 0.000 2.473 9 R HA 0.827 5.167 4.340 0.000 0.000 0.303 9 R C -0.447 175.854 176.300 0.001 0.000 1.002 9 R CA -0.645 55.475 56.100 0.033 0.000 0.884 9 R CB 1.476 31.789 30.300 0.021 0.000 1.173 9 R HN 0.572 nan 8.270 nan 0.000 0.464 10 G N 1.015 109.853 108.800 0.064 0.000 2.714 10 G HA2 0.405 4.365 3.960 0.000 0.000 0.292 10 G HA3 0.405 4.365 3.960 0.000 0.000 0.292 10 G C -0.475 174.546 174.900 0.203 0.000 1.308 10 G CA -1.067 44.053 45.100 0.033 0.000 0.964 10 G HN 0.552 nan 8.290 nan 0.000 0.484 11 F N -0.894 119.107 119.950 0.085 0.000 2.664 11 F HA 0.166 4.693 4.527 0.000 0.000 0.296 11 F C 1.029 176.934 175.800 0.174 0.000 1.125 11 F CA 0.155 58.197 58.000 0.070 0.000 1.444 11 F CB 0.823 39.843 39.000 0.034 0.000 1.114 11 F HN 0.243 nan 8.300 nan 0.000 0.576 12 D N -0.407 120.230 120.400 0.395 0.000 2.646 12 D HA 0.006 4.646 4.640 0.000 0.000 0.245 12 D C 0.564 176.963 176.300 0.166 0.000 1.099 12 D CA -0.369 53.808 54.000 0.296 0.000 0.849 12 D CB 1.223 42.086 40.800 0.105 0.000 1.448 12 D HN 0.337 nan 8.370 nan 0.000 0.489 13 H N 2.605 121.599 119.070 -0.128 0.000 2.567 13 H HA 0.013 4.569 4.556 0.000 0.000 0.276 13 H C 0.661 175.915 175.328 -0.124 0.000 1.016 13 H CA 0.494 56.332 56.048 -0.349 0.000 1.186 13 H CB 0.653 30.077 29.762 -0.564 0.000 1.351 13 H HN 0.274 nan 8.280 nan 0.000 0.605 14 K N 0.492 120.796 120.400 -0.161 0.000 2.218 14 K HA -0.057 4.263 4.320 0.000 0.000 0.214 14 K C 2.370 178.963 176.600 -0.011 0.000 1.033 14 K CA 0.757 57.005 56.287 -0.066 0.000 0.949 14 K CB 0.007 32.408 32.500 -0.165 0.000 0.993 14 K HN 0.131 nan 8.250 nan 0.000 0.464 15 T N 2.475 117.017 114.554 -0.020 0.000 2.493 15 T HA -0.259 4.091 4.350 0.000 0.000 0.256 15 T C 1.848 176.558 174.700 0.016 0.000 1.195 15 T CA 2.125 64.227 62.100 0.003 0.000 1.183 15 T CB -0.587 68.289 68.868 0.013 0.000 0.863 15 T HN 0.231 nan 8.240 nan 0.000 0.418 16 L N 1.427 122.669 121.223 0.032 0.000 1.944 16 L HA -0.136 4.204 4.340 0.000 0.000 0.218 16 L C 2.482 179.372 176.870 0.034 0.000 1.075 16 L CA 3.018 57.880 54.840 0.036 0.000 0.767 16 L CB -1.813 40.286 42.059 0.067 0.000 0.890 16 L HN 0.544 nan 8.230 nan 0.000 0.434 17 D N -0.273 120.153 120.400 0.044 0.000 2.191 17 D HA -0.238 4.402 4.640 0.000 0.000 0.195 17 D C 1.947 178.264 176.300 0.029 0.000 1.003 17 D CA 1.694 55.717 54.000 0.038 0.000 0.867 17 D CB 0.271 41.102 40.800 0.052 0.000 0.926 17 D HN 0.541 nan 8.370 nan 0.000 0.450 18 A N 0.542 123.378 122.820 0.027 0.000 1.845 18 A HA -0.171 4.149 4.320 0.000 0.000 0.215 18 A C 2.190 179.782 177.584 0.013 0.000 1.195 18 A CA 2.481 54.529 52.037 0.019 0.000 0.616 18 A CB -0.996 18.012 19.000 0.013 0.000 0.832 18 A HN 0.398 nan 8.150 nan 0.000 0.443 19 S N -0.753 114.954 115.700 0.011 0.000 2.881 19 S HA 0.424 4.894 4.470 0.000 0.000 0.228 19 S C 0.768 175.373 174.600 0.008 0.000 0.965 19 S CA 0.618 58.822 58.200 0.007 0.000 0.998 19 S CB -0.315 62.888 63.200 0.004 0.000 0.795 19 S HN 1.079 nan 8.310 nan 0.000 0.518 20 A N 0.773 123.600 122.820 0.012 0.000 2.610 20 A HA 0.383 4.703 4.320 0.000 0.000 0.291 20 A C 1.144 178.734 177.584 0.010 0.000 1.116 20 A CA -0.083 51.961 52.037 0.012 0.000 0.963 20 A CB 0.132 19.142 19.000 0.017 0.000 1.220 20 A HN 0.683 nan 8.150 nan 0.000 0.530 21 Q N -1.283 118.522 119.800 0.009 0.000 2.113 21 Q HA 0.322 4.662 4.340 0.000 0.000 0.225 21 Q C 0.698 176.701 176.000 0.006 0.000 0.786 21 Q CA -0.130 55.677 55.803 0.007 0.000 0.989 21 Q CB 0.125 28.868 28.738 0.008 0.000 1.174 21 Q HN 0.381 nan 8.270 nan 0.000 0.470 22 K N 0.937 121.340 120.400 0.005 0.000 2.161 22 K HA 0.283 4.603 4.320 0.000 0.000 0.205 22 K C 0.973 177.575 176.600 0.003 0.000 1.035 22 K CA 0.216 56.505 56.287 0.004 0.000 0.970 22 K CB 0.430 32.932 32.500 0.003 0.000 0.866 22 K HN 0.097 nan 8.250 nan 0.000 0.461 23 I N 2.704 123.276 120.570 0.003 0.000 2.872 23 I HA -0.121 4.049 4.170 0.000 0.000 0.278 23 I C 0.335 176.454 176.117 0.003 0.000 1.005 23 I CA 0.395 61.697 61.300 0.003 0.000 2.196 23 I CB -0.319 37.682 38.000 0.003 0.000 1.438 23 I HN 0.052 nan 8.210 nan 0.000 0.935 24 V N -0.166 119.750 119.914 0.003 0.000 4.121 24 V HA -0.088 4.032 4.120 0.000 0.000 0.162 24 V C 1.814 177.909 176.094 0.002 0.000 1.393 24 V CA -0.034 62.267 62.300 0.003 0.000 1.131 24 V CB -0.001 31.824 31.823 0.004 0.000 1.170 24 V HN 0.304 nan 8.190 nan 0.000 0.598 25 E N 1.593 121.794 120.200 0.002 0.000 2.058 25 E HA -0.183 4.167 4.350 0.000 0.000 0.194 25 E C 1.710 178.311 176.600 0.002 0.000 0.997 25 E CA 1.592 57.993 56.400 0.002 0.000 0.801 25 E CB -0.213 29.488 29.700 0.002 0.000 0.746 25 E HN 0.555 nan 8.360 nan 0.000 0.450 26 A N 0.038 122.859 122.820 0.002 0.000 2.223 26 A HA 0.271 4.591 4.320 0.000 0.000 0.222 26 A C 1.212 178.797 177.584 0.001 0.000 1.317 26 A CA 0.915 52.953 52.037 0.001 0.000 0.985 26 A CB -0.265 18.736 19.000 0.001 0.000 0.858 26 A HN 0.246 nan 8.150 nan 0.000 0.496 27 A N -1.471 121.350 122.820 0.001 0.000 2.653 27 A HA 0.281 4.601 4.320 0.000 0.000 0.231 27 A C 1.385 178.970 177.584 0.001 0.000 1.146 27 A CA -0.122 51.916 52.037 0.001 0.000 1.024 27 A CB 0.188 19.189 19.000 0.002 0.000 1.202 27 A HN 0.343 nan 8.150 nan 0.000 0.543 28 R N -0.223 120.278 120.500 0.001 0.000 2.223 28 R HA 0.103 4.443 4.340 0.000 0.000 0.198 28 R C 1.798 178.098 176.300 0.001 0.000 0.984 28 R CA 0.915 57.016 56.100 0.001 0.000 1.018 28 R CB 0.143 30.444 30.300 0.002 0.000 0.945 28 R HN 0.408 nan 8.270 nan 0.000 0.479 29 R N -0.142 120.359 120.500 0.001 0.000 2.087 29 R HA 0.047 4.387 4.340 0.000 0.000 0.213 29 R C 1.948 178.248 176.300 0.001 0.000 1.137 29 R CA 1.201 57.302 56.100 0.001 0.000 1.022 29 R CB -0.353 29.948 30.300 0.001 0.000 0.920 29 R HN 0.044 nan 8.270 nan 0.000 0.451 30 S N -0.419 115.282 115.700 0.001 0.000 2.660 30 S HA 0.234 4.704 4.470 0.000 0.000 0.228 30 S C 0.774 175.375 174.600 0.001 0.000 0.966 30 S CA 0.249 58.449 58.200 0.001 0.000 0.940 30 S CB -0.155 63.045 63.200 0.001 0.000 0.773 30 S HN 0.450 nan 8.310 nan 0.000 0.535 31 G N -0.119 108.682 108.800 0.001 0.000 2.428 31 G HA2 0.569 4.529 3.960 0.000 0.000 0.305 31 G HA3 0.569 4.529 3.960 0.000 0.000 0.305 31 G C -0.859 174.042 174.900 0.001 0.000 1.260 31 G CA -0.503 44.597 45.100 0.001 0.000 0.853 31 G HN 0.605 nan 8.290 nan 0.000 0.480 32 A N -0.403 122.417 122.820 0.001 0.000 2.547 32 A HA 0.365 4.685 4.320 0.000 0.000 0.233 32 A C 1.147 178.731 177.584 0.001 0.000 1.067 32 A CA 0.957 52.994 52.037 0.001 0.000 0.763 32 A CB 0.125 19.125 19.000 0.001 0.000 1.007 32 A HN 0.802 nan 8.150 nan 0.000 0.506 33 Q N 0.808 120.609 119.800 0.001 0.000 2.576 33 Q HA 0.228 4.568 4.340 0.000 0.000 0.219 33 Q C 0.070 176.071 176.000 0.002 0.000 0.976 33 Q CA 0.495 56.299 55.803 0.001 0.000 0.977 33 Q CB -1.024 27.715 28.738 0.001 0.000 0.988 33 Q HN 0.804 nan 8.270 nan 0.000 0.555 34 V N -2.069 117.847 119.914 0.002 0.000 3.816 34 V HA -0.327 3.793 4.120 0.000 0.000 0.543 34 V C 0.440 176.536 176.094 0.002 0.000 0.683 34 V CA 1.001 63.303 62.300 0.002 0.000 2.108 34 V CB -1.178 30.647 31.823 0.003 0.000 2.500 34 V HN 0.384 nan 8.190 nan 0.000 0.521 35 S N 0.737 116.439 115.700 0.003 0.000 2.602 35 S HA 0.545 5.015 4.470 0.000 0.000 0.240 35 S C 0.568 175.170 174.600 0.003 0.000 0.992 35 S CA 0.890 59.092 58.200 0.003 0.000 0.971 35 S CB 0.437 63.640 63.200 0.004 0.000 0.855 35 S HN 2.316 nan 8.310 nan 0.000 0.481 36 G N 3.543 112.345 108.800 0.003 0.000 2.953 36 G HA2 -0.194 3.766 3.960 0.000 0.000 0.421 36 G HA3 -0.194 3.766 3.960 0.000 0.000 0.421 36 G C -3.179 171.724 174.900 0.005 0.000 1.531 36 G CA -0.991 44.111 45.100 0.003 0.000 0.971 36 G HN 0.218 nan 8.290 nan 0.000 0.558 37 P HA 0.428 nan 4.420 nan 0.000 0.287 37 P C -0.032 177.273 177.300 0.008 0.000 1.307 37 P CA -0.190 62.914 63.100 0.007 0.000 0.777 37 P CB 0.670 32.375 31.700 0.008 0.000 0.883 38 I N 7.459 128.035 120.570 0.010 0.000 2.315 38 I HA 0.165 4.335 4.170 0.000 0.000 0.291 38 I C -0.786 175.342 176.117 0.018 0.000 1.006 38 I CA -2.605 58.702 61.300 0.012 0.000 1.265 38 I CB 1.914 39.921 38.000 0.012 0.000 1.387 38 I HN 0.195 nan 8.210 nan 0.000 0.475 39 P HA -0.161 nan 4.420 nan 0.000 0.211 39 P C 0.450 177.775 177.300 0.042 0.000 1.179 39 P CA 0.779 63.896 63.100 0.029 0.000 0.910 39 P CB 0.874 32.585 31.700 0.017 0.000 0.785 40 L N -1.569 119.675 121.223 0.035 0.000 0.735 40 L HA -0.045 4.295 4.340 0.000 0.000 0.364 40 L C -2.493 174.408 176.870 0.051 0.000 1.004 40 L CA -0.811 54.052 54.840 0.038 0.000 1.222 40 L CB -0.947 41.135 42.059 0.038 0.000 0.325 40 L HN 0.087 nan 8.230 nan 0.000 0.197 41 P HA 0.068 nan 4.420 nan 0.000 0.269 41 P C -0.562 176.772 177.300 0.058 0.000 1.217 41 P CA 0.033 63.163 63.100 0.049 0.000 0.783 41 P CB 0.388 32.108 31.700 0.033 0.000 0.898 42 T N 1.887 116.478 114.554 0.061 0.000 2.882 42 T HA 0.323 4.673 4.350 0.000 0.000 0.287 42 T C 0.370 175.077 174.700 0.012 0.000 0.992 42 T CA -0.416 61.706 62.100 0.038 0.000 1.076 42 T CB 0.666 69.545 68.868 0.018 0.000 0.961 42 T HN 0.346 nan 8.240 nan 0.000 0.490 43 R N 2.484 122.987 120.500 0.004 0.000 2.215 43 R HA 0.504 4.844 4.340 0.000 0.000 0.337 43 R C -1.199 175.092 176.300 -0.015 0.000 1.010 43 R CA -0.376 55.725 56.100 0.001 0.000 0.871 43 R CB 0.236 30.545 30.300 0.016 0.000 1.134 43 R HN 0.426 nan 8.270 nan 0.000 0.477 44 V N 5.663 125.562 119.914 -0.024 0.000 2.439 44 V HA 0.417 4.537 4.120 0.000 0.000 0.282 44 V C 0.162 176.222 176.094 -0.057 0.000 1.039 44 V CA -0.678 61.600 62.300 -0.036 0.000 0.913 44 V CB 1.487 33.295 31.823 -0.025 0.000 0.983 44 V HN 0.670 nan 8.190 nan 0.000 0.460 45 R N 4.977 125.436 120.500 -0.069 0.000 2.246 45 R HA 0.504 4.844 4.340 0.000 0.000 0.332 45 R C -0.356 175.779 176.300 -0.276 0.000 0.974 45 R CA -0.419 55.576 56.100 -0.176 0.000 0.837 45 R CB 1.288 31.532 30.300 -0.092 0.000 1.145 45 R HN 0.616 nan 8.270 nan 0.000 0.467 46 R N 2.558 122.832 120.500 -0.377 0.000 2.474 46 R HA 0.488 4.828 4.340 0.000 0.000 0.295 46 R C -0.627 175.327 176.300 -0.576 0.000 0.980 46 R CA -0.421 55.508 56.100 -0.285 0.000 0.934 46 R CB 1.130 31.376 30.300 -0.091 0.000 1.101 46 R HN 0.274 nan 8.270 nan 0.000 0.469 47 F N -0.307 119.651 119.950 0.013 0.000 2.551 47 F HA 0.449 4.976 4.527 0.000 0.000 0.316 47 F C 0.155 175.870 175.800 -0.142 0.000 1.089 47 F CA -0.665 57.332 58.000 -0.005 0.000 0.915 47 F CB 2.586 41.644 39.000 0.095 0.000 1.186 47 F HN 0.243 nan 8.300 nan 0.000 0.456 48 T N 2.120 116.645 114.554 -0.047 0.000 2.971 48 T HA 0.655 5.005 4.350 0.000 0.000 0.304 48 T C -1.433 173.212 174.700 -0.092 0.000 1.038 48 T CA -0.604 61.302 62.100 -0.323 0.000 1.007 48 T CB 1.937 70.419 68.868 -0.644 0.000 1.055 48 T HN 0.369 nan 8.240 nan 0.000 0.451 49 V N 3.815 123.690 119.914 -0.066 0.000 2.808 49 V HA 0.463 4.583 4.120 0.000 0.000 0.308 49 V C -0.169 175.930 176.094 0.009 0.000 1.099 49 V CA -1.085 61.225 62.300 0.016 0.000 0.920 49 V CB 2.137 34.017 31.823 0.096 0.000 1.014 49 V HN 0.867 nan 8.190 nan 0.000 0.425 50 I N 5.447 126.033 120.570 0.026 0.000 2.872 50 I HA -0.018 4.152 4.170 0.000 0.000 0.287 50 I C 1.945 178.088 176.117 0.043 0.000 1.197 50 I CA 0.072 61.394 61.300 0.036 0.000 1.390 50 I CB -0.124 37.906 38.000 0.049 0.000 1.400 50 I HN 0.709 nan 8.210 nan 0.000 0.544 51 R N 4.749 125.267 120.500 0.029 0.000 2.206 51 R HA -0.199 4.141 4.340 0.000 0.000 0.240 51 R C 1.130 177.450 176.300 0.034 0.000 1.117 51 R CA 1.875 57.989 56.100 0.023 0.000 0.915 51 R CB -0.791 29.510 30.300 0.002 0.000 0.888 51 R HN 0.842 nan 8.270 nan 0.000 0.432 52 G N 0.387 109.206 108.800 0.032 0.000 2.642 52 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 52 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 52 G C -2.470 172.487 174.900 0.096 0.000 1.345 52 G CA -0.849 44.276 45.100 0.041 0.000 1.043 52 G HN 0.144 nan 8.290 nan 0.000 0.528 53 P HA 0.522 nan 4.420 nan 0.000 0.287 53 P C -0.841 176.647 177.300 0.313 0.000 1.290 53 P CA -0.625 62.579 63.100 0.173 0.000 0.889 53 P CB 1.614 33.395 31.700 0.134 0.000 1.190 54 F N 0.786 120.780 119.950 0.073 0.000 2.057 54 F HA -0.260 4.267 4.527 0.000 0.000 0.415 54 F C 1.142 176.992 175.800 0.084 0.000 1.176 54 F CA 1.570 59.610 58.000 0.067 0.000 1.347 54 F CB -0.718 38.322 39.000 0.066 0.000 2.135 54 F HN 0.846 nan 8.300 nan 0.000 0.730 55 K N 3.908 124.096 120.400 -0.353 0.000 2.275 55 K HA -0.319 4.001 4.320 0.000 0.000 0.310 55 K C 0.138 176.689 176.600 -0.080 0.000 1.588 55 K CA 1.130 57.221 56.287 -0.326 0.000 0.826 55 K CB -0.664 31.529 32.500 -0.511 0.000 0.952 55 K HN 1.406 nan 8.250 nan 0.000 0.889 56 H N -1.413 117.631 119.070 -0.044 0.000 2.886 56 H HA -0.092 4.464 4.556 0.000 0.000 0.294 56 H C 0.907 176.227 175.328 -0.012 0.000 1.246 56 H CA 1.538 57.580 56.048 -0.010 0.000 1.142 56 H CB -1.559 28.215 29.762 0.020 0.000 1.358 56 H HN 0.665 nan 8.280 nan 0.000 0.406 57 K N 0.267 120.685 120.400 0.031 0.000 2.574 57 K HA -0.029 4.291 4.320 0.000 0.000 0.193 57 K C 0.307 176.926 176.600 0.031 0.000 1.035 57 K CA 1.260 57.560 56.287 0.022 0.000 0.982 57 K CB 0.417 32.908 32.500 -0.015 0.000 0.795 57 K HN 0.139 nan 8.250 nan 0.000 0.491 58 D N 0.963 121.389 120.400 0.044 0.000 3.179 58 D HA 0.095 4.735 4.640 0.000 0.000 0.267 58 D C -0.032 176.293 176.300 0.043 0.000 1.348 58 D CA 0.143 54.165 54.000 0.037 0.000 0.897 58 D CB 0.833 41.650 40.800 0.029 0.000 1.062 58 D HN 0.453 nan 8.370 nan 0.000 0.494 59 S N -0.650 115.075 115.700 0.043 0.000 4.207 59 S HA 0.188 4.658 4.470 0.000 0.000 0.177 59 S C 1.135 175.753 174.600 0.030 0.000 0.981 59 S CA -0.129 58.090 58.200 0.032 0.000 1.097 59 S CB 1.696 64.915 63.200 0.032 0.000 1.525 59 S HN 0.084 nan 8.310 nan 0.000 0.686 60 R N 1.169 121.684 120.500 0.024 0.000 1.364 60 R HA -0.180 4.160 4.340 0.000 0.000 0.054 60 R C -0.052 176.225 176.300 -0.040 0.000 0.950 60 R CA 2.266 58.371 56.100 0.009 0.000 1.972 60 R CB -2.006 28.323 30.300 0.048 0.000 0.282 60 R HN 0.967 nan 8.270 nan 0.000 0.723 61 E N 0.151 120.348 120.200 -0.006 0.000 7.563 61 E HA -0.235 4.115 4.350 0.000 0.000 0.460 61 E C -1.376 175.078 176.600 -0.243 0.000 0.344 61 E CA 1.082 57.409 56.400 -0.121 0.000 0.625 61 E CB -0.171 29.380 29.700 -0.248 0.000 0.965 61 E HN 0.484 nan 8.360 nan 0.000 0.289 62 H N 2.974 121.784 119.070 -0.433 0.000 2.492 62 H HA 0.645 5.201 4.556 0.000 0.000 0.345 62 H C -0.698 174.347 175.328 -0.472 0.000 1.136 62 H CA -0.096 55.733 56.048 -0.365 0.000 1.202 62 H CB 0.873 30.548 29.762 -0.145 0.000 1.524 62 H HN 0.324 nan 8.280 nan 0.000 0.506 63 F N 1.209 121.241 119.950 0.137 0.000 2.547 63 F HA 0.291 4.818 4.527 -0.000 0.000 0.316 63 F C 0.388 176.316 175.800 0.213 0.000 1.121 63 F CA -0.898 57.185 58.000 0.138 0.000 0.911 63 F CB 1.893 40.946 39.000 0.087 0.000 1.179 63 F HN 0.605 nan 8.300 nan 0.000 0.443 64 E N 2.088 122.498 120.200 0.351 0.000 2.950 64 E HA 0.781 5.131 4.350 0.000 0.000 0.234 64 E C -1.143 175.575 176.600 0.197 0.000 0.936 64 E CA -0.985 55.553 56.400 0.230 0.000 1.114 64 E CB 2.027 31.802 29.700 0.124 0.000 1.555 64 E HN 0.592 nan 8.360 nan 0.000 0.488 65 L N 0.732 121.990 121.223 0.058 0.000 2.315 65 L HA 0.153 4.493 4.340 0.000 0.000 0.261 65 L C -1.293 175.487 176.870 -0.150 0.000 1.410 65 L CA -0.457 54.330 54.840 -0.089 0.000 0.758 65 L CB 0.343 42.394 42.059 -0.013 0.000 0.922 65 L HN 0.553 nan 8.230 nan 0.000 0.537 66 R N -0.455 119.958 120.500 -0.145 0.000 2.404 66 R HA 0.305 4.645 4.340 0.000 0.000 0.315 66 R C -0.537 175.586 176.300 -0.293 0.000 1.032 66 R CA -0.119 55.853 56.100 -0.214 0.000 0.992 66 R CB 0.106 30.266 30.300 -0.234 0.000 0.959 66 R HN 0.144 nan 8.270 nan 0.000 0.428 67 T N 4.683 119.142 114.554 -0.159 0.000 2.910 67 T HA 0.151 4.501 4.350 0.000 0.000 0.323 67 T C -0.163 174.499 174.700 -0.064 0.000 1.091 67 T CA -0.640 61.480 62.100 0.032 0.000 0.960 67 T CB -0.059 68.915 68.868 0.176 0.000 1.024 67 T HN 0.463 nan 8.240 nan 0.000 0.509 68 H N 2.804 121.969 119.070 0.158 0.000 2.745 68 H HA 0.305 4.861 4.556 0.000 0.000 0.373 68 H C 0.358 175.737 175.328 0.085 0.000 1.226 68 H CA -0.096 56.019 56.048 0.111 0.000 1.435 68 H CB 0.716 30.551 29.762 0.121 0.000 1.461 68 H HN 0.431 nan 8.280 nan 0.000 0.616 69 N N 0.912 119.728 118.700 0.193 0.000 2.380 69 N HA 0.419 5.159 4.740 0.000 0.000 0.290 69 N C -0.348 175.217 175.510 0.091 0.000 1.236 69 N CA -0.686 52.431 53.050 0.112 0.000 0.780 69 N CB 2.555 41.089 38.487 0.078 0.000 1.438 69 N HN 0.385 nan 8.380 nan 0.000 0.491 70 R N 0.626 121.162 120.500 0.061 0.000 2.663 70 R HA 0.458 4.798 4.340 0.000 0.000 0.267 70 R C -0.075 176.243 176.300 0.030 0.000 1.038 70 R CA -0.517 55.608 56.100 0.043 0.000 0.886 70 R CB 1.263 31.588 30.300 0.042 0.000 1.249 70 R HN 0.480 nan 8.270 nan 0.000 0.463 71 L N 0.085 121.322 121.223 0.022 0.000 3.635 71 L HA 0.414 4.754 4.340 0.000 0.000 0.185 71 L C 0.757 177.634 176.870 0.012 0.000 1.293 71 L CA 0.025 54.875 54.840 0.016 0.000 1.200 71 L CB -0.083 41.985 42.059 0.015 0.000 1.655 71 L HN 0.464 nan 8.230 nan 0.000 0.762 72 V N -1.832 118.089 119.914 0.010 0.000 0.599 72 V HA -0.284 3.836 4.120 0.000 0.000 0.092 72 V C -0.738 175.360 176.094 0.006 0.000 1.754 72 V CA 0.873 63.178 62.300 0.008 0.000 3.372 72 V CB -1.058 30.769 31.823 0.007 0.000 0.656 72 V HN 0.746 nan 8.190 nan 0.000 0.676 73 D N 0.060 120.464 120.400 0.006 0.000 10.582 73 D HA -0.098 4.542 4.640 0.000 0.000 0.328 73 D C -0.600 175.702 176.300 0.004 0.000 3.012 73 D CA 1.536 55.539 54.000 0.005 0.000 2.655 73 D CB -0.203 40.600 40.800 0.005 0.000 1.141 73 D HN 0.830 nan 8.370 nan 0.000 0.896 74 I N 0.341 120.913 120.570 0.003 0.000 3.522 74 I HA 0.610 4.780 4.170 0.000 0.000 0.292 74 I C 0.235 176.354 176.117 0.002 0.000 1.147 74 I CA -1.317 59.985 61.300 0.003 0.000 1.032 74 I CB 1.141 39.143 38.000 0.002 0.000 1.337 74 I HN 0.216 nan 8.210 nan 0.000 0.496 75 I N 2.327 122.898 120.570 0.002 0.000 2.410 75 I HA 0.329 4.499 4.170 0.000 0.000 0.286 75 I C -1.210 174.908 176.117 0.002 0.000 1.009 75 I CA -0.507 60.794 61.300 0.002 0.000 1.111 75 I CB 1.085 39.086 38.000 0.002 0.000 1.262 75 I HN 0.584 nan 8.210 nan 0.000 0.443 76 N N 6.023 124.724 118.700 0.001 0.000 3.351 76 N HA -0.088 4.652 4.740 0.000 0.000 0.282 76 N C -2.445 173.066 175.510 0.001 0.000 1.898 76 N CA -0.150 52.901 53.050 0.001 0.000 2.037 76 N CB -0.228 38.260 38.487 0.001 0.000 0.724 76 N HN 0.407 nan 8.380 nan 0.000 0.535 77 P HA -0.044 nan 4.420 nan 0.000 0.254 77 P C 0.575 177.875 177.300 0.001 0.000 1.467 77 P CA 0.028 63.129 63.100 0.001 0.000 1.281 77 P CB -0.208 31.493 31.700 0.001 0.000 1.754 78 N N 3.224 121.925 118.700 0.001 0.000 2.484 78 N HA -0.219 4.521 4.740 0.000 0.000 0.193 78 N C 1.441 176.951 175.510 0.000 0.000 1.033 78 N CA 0.583 53.634 53.050 0.001 0.000 0.906 78 N CB -0.335 38.152 38.487 0.001 0.000 0.947 78 N HN 0.415 nan 8.380 nan 0.000 0.448 79 R N -0.425 120.076 120.500 0.000 0.000 4.037 79 R HA -0.238 4.102 4.340 0.000 0.000 0.418 79 R C 1.215 177.516 176.300 0.000 0.000 0.701 79 R CA 2.120 58.220 56.100 0.000 0.000 1.660 79 R CB -1.175 29.125 30.300 0.000 0.000 2.238 79 R HN 0.306 nan 8.270 nan 0.000 0.429 80 K N -0.107 120.293 120.400 0.000 0.000 2.354 80 K HA 0.227 4.547 4.320 0.000 0.000 0.194 80 K C 1.400 178.000 176.600 0.000 0.000 1.038 80 K CA 1.366 57.653 56.287 0.000 0.000 1.052 80 K CB 0.259 32.759 32.500 0.000 0.000 0.861 80 K HN 0.227 nan 8.250 nan 0.000 0.535 81 T N 0.738 115.292 114.554 0.000 0.000 2.809 81 T HA -0.002 4.348 4.350 0.000 0.000 0.260 81 T C 1.282 175.982 174.700 0.000 0.000 1.039 81 T CA 1.069 63.169 62.100 0.000 0.000 1.141 81 T CB -0.129 68.739 68.868 0.001 0.000 0.869 81 T HN 0.032 nan 8.240 nan 0.000 0.437 82 I N 2.110 122.680 120.570 0.000 0.000 2.597 82 I HA -0.174 3.996 4.170 0.000 0.000 0.262 82 I C 2.217 178.333 176.117 -0.001 0.000 1.194 82 I CA 1.066 62.366 61.300 -0.000 0.000 1.437 82 I CB -0.635 37.365 38.000 -0.000 0.000 1.096 82 I HN 0.203 nan 8.210 nan 0.000 0.451 83 E N 0.461 120.661 120.200 -0.000 0.000 2.016 83 E HA -0.195 4.155 4.350 0.000 0.000 0.190 83 E C 2.090 178.689 176.600 -0.000 0.000 0.985 83 E CA 1.114 57.514 56.400 -0.000 0.000 0.802 83 E CB -0.692 29.008 29.700 -0.000 0.000 0.762 83 E HN 0.599 nan 8.360 nan 0.000 0.448 84 Q N 0.276 120.076 119.800 -0.000 0.000 2.439 84 Q HA -0.022 4.317 4.340 0.000 0.000 0.211 84 Q C 1.970 177.970 176.000 -0.000 0.000 0.978 84 Q CA 0.678 56.481 55.803 -0.000 0.000 0.897 84 Q CB 0.029 28.768 28.738 0.000 0.000 0.956 84 Q HN 0.257 nan 8.270 nan 0.000 0.483 85 L N -1.955 119.268 121.223 -0.000 0.000 2.864 85 L HA 0.160 4.500 4.340 0.000 0.000 0.177 85 L C 1.425 178.294 176.870 -0.001 0.000 1.341 85 L CA -0.286 54.554 54.840 -0.001 0.000 0.892 85 L CB -0.528 41.531 42.059 -0.000 0.000 1.290 85 L HN 0.126 nan 8.230 nan 0.000 0.545 86 M N 0.353 119.953 119.600 -0.001 0.000 7.258 86 M HA -0.349 4.131 4.480 0.000 0.000 0.283 86 M C 0.302 176.600 176.300 -0.003 0.000 0.478 86 M CA 2.630 57.929 55.300 -0.002 0.000 1.303 86 M CB -1.604 30.995 32.600 -0.002 0.000 0.487 86 M HN 0.390 nan 8.290 nan 0.000 0.442 87 T N 0.232 114.784 114.554 -0.003 0.000 3.905 87 T HA 0.554 4.904 4.350 0.000 0.000 0.227 87 T C -0.023 174.675 174.700 -0.003 0.000 1.055 87 T CA -0.126 61.972 62.100 -0.004 0.000 1.607 87 T CB -0.165 68.701 68.868 -0.004 0.000 0.781 87 T HN 0.445 nan 8.240 nan 0.000 0.639 88 L N 0.173 121.394 121.223 -0.003 0.000 2.965 88 L HA 0.340 4.680 4.340 0.000 0.000 0.254 88 L C 0.563 177.431 176.870 -0.003 0.000 1.220 88 L CA -0.514 54.325 54.840 -0.003 0.000 1.023 88 L CB 0.039 42.097 42.059 -0.002 0.000 1.355 88 L HN 0.314 nan 8.230 nan 0.000 0.545 89 D N 1.331 121.729 120.400 -0.004 0.000 2.273 89 D HA 0.180 4.820 4.640 0.000 0.000 0.247 89 D C 1.111 177.408 176.300 -0.005 0.000 1.313 89 D CA 0.406 54.404 54.000 -0.004 0.000 0.974 89 D CB 1.071 41.867 40.800 -0.006 0.000 1.157 89 D HN 0.154 nan 8.370 nan 0.000 0.533 90 L N -4.158 117.062 121.223 -0.005 0.000 2.459 90 L HA 0.211 4.551 4.340 0.000 0.000 0.276 90 L C -2.043 174.823 176.870 -0.007 0.000 1.104 90 L CA -0.828 54.009 54.840 -0.005 0.000 1.393 90 L CB -1.015 41.041 42.059 -0.004 0.000 2.603 90 L HN 0.193 nan 8.230 nan 0.000 0.550 91 P HA 0.129 nan 4.420 nan 0.000 0.272 91 P C 0.075 177.367 177.300 -0.014 0.000 1.223 91 P CA 0.437 63.532 63.100 -0.009 0.000 0.784 91 P CB 1.952 33.647 31.700 -0.007 0.000 0.923 92 T N -0.878 113.666 114.554 -0.016 0.000 2.959 92 T HA 0.196 4.546 4.350 0.000 0.000 0.254 92 T C 1.220 175.899 174.700 -0.034 0.000 1.003 92 T CA 0.593 62.679 62.100 -0.022 0.000 0.950 92 T CB -0.522 68.336 68.868 -0.016 0.000 1.090 92 T HN 0.534 nan 8.240 nan 0.000 0.503 93 G N 1.627 110.410 108.800 -0.028 0.000 3.639 93 G HA2 0.519 4.479 3.960 0.000 0.000 0.279 93 G HA3 0.519 4.479 3.960 0.000 0.000 0.279 93 G C -0.310 174.549 174.900 -0.068 0.000 1.312 93 G CA -0.098 44.978 45.100 -0.040 0.000 1.355 93 G HN 0.427 nan 8.290 nan 0.000 0.595 94 V N -1.003 118.865 119.914 -0.078 0.000 3.202 94 V HA 0.648 4.768 4.120 0.000 0.000 0.306 94 V C -0.922 175.118 176.094 -0.090 0.000 1.283 94 V CA -1.076 61.175 62.300 -0.081 0.000 1.065 94 V CB 2.571 34.373 31.823 -0.036 0.000 1.079 94 V HN 0.241 nan 8.190 nan 0.000 0.448 95 E N 1.223 121.375 120.200 -0.080 0.000 2.712 95 E HA 0.392 4.742 4.350 0.000 0.000 0.372 95 E C -2.032 174.542 176.600 -0.044 0.000 1.058 95 E CA -0.350 56.010 56.400 -0.068 0.000 0.747 95 E CB 0.932 30.576 29.700 -0.093 0.000 1.596 95 E HN 0.581 nan 8.360 nan 0.000 0.380 96 I N 2.744 123.297 120.570 -0.028 0.000 2.385 96 I HA 0.292 4.462 4.170 0.000 0.000 0.294 96 I C 0.510 176.619 176.117 -0.013 0.000 0.988 96 I CA -0.400 60.891 61.300 -0.015 0.000 1.265 96 I CB 1.082 39.077 38.000 -0.008 0.000 1.388 96 I HN 0.257 nan 8.210 nan 0.000 0.480 97 E N 5.336 125.531 120.200 -0.008 0.000 2.243 97 E HA 0.757 5.107 4.350 0.000 0.000 0.260 97 E C -0.769 175.829 176.600 -0.003 0.000 0.985 97 E CA -0.659 55.737 56.400 -0.006 0.000 0.858 97 E CB 2.199 31.896 29.700 -0.005 0.000 1.210 97 E HN 0.378 nan 8.360 nan 0.000 0.411 98 I N -1.886 118.683 120.570 -0.002 0.000 3.191 98 I HA 0.572 4.742 4.170 0.000 0.000 0.313 98 I C -0.716 175.401 176.117 0.000 0.000 1.193 98 I CA -1.063 60.237 61.300 -0.000 0.000 0.968 98 I CB 1.572 39.572 38.000 -0.001 0.000 1.262 98 I HN 0.433 nan 8.210 nan 0.000 0.456 99 K N 1.502 121.902 120.400 0.001 0.000 2.232 99 K HA 0.494 4.814 4.320 0.000 0.000 0.348 99 K C -0.579 176.022 176.600 0.002 0.000 1.653 99 K CA 0.473 56.761 56.287 0.001 0.000 1.028 99 K CB 0.124 32.625 32.500 0.002 0.000 1.411 99 K HN 1.224 nan 8.250 nan 0.000 0.463 100 T N 0.000 114.555 114.554 0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.101 62.100 0.002 0.000 1.349 100 T CB 0.000 68.869 68.868 0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658