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 3n3k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIVVKTLMG RTIILEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IHNHSALYLL LKLR 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.290 176.300 -0.017 0.000 0.000 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.000 1 M CB 0.000 32.578 32.600 -0.037 0.000 0.000 2 R N 3.078 123.577 120.500 -0.002 0.000 2.562 2 R HA 0.876 5.214 4.340 -0.003 0.000 0.298 2 R C -0.538 175.817 176.300 0.092 0.000 0.961 2 R CA -0.637 55.503 56.100 0.066 0.000 0.881 2 R CB 2.394 32.782 30.300 0.146 0.000 1.159 2 R HN 0.699 nan 8.270 nan 0.000 0.450 3 I N -1.163 119.437 120.570 0.051 0.000 2.603 3 I HA 0.540 4.708 4.170 -0.003 0.000 0.300 3 I C -0.429 175.699 176.117 0.019 0.000 1.017 3 I CA -1.349 59.972 61.300 0.035 0.000 1.098 3 I CB 2.017 40.005 38.000 -0.020 0.000 1.279 3 I HN 0.139 nan 8.210 nan 0.000 0.437 4 V N 5.679 125.596 119.914 0.006 0.000 2.461 4 V HA 0.289 4.407 4.120 -0.003 0.000 0.275 4 V C 0.196 176.245 176.094 -0.075 0.000 1.047 4 V CA -0.485 61.793 62.300 -0.037 0.000 0.955 4 V CB 1.229 33.021 31.823 -0.052 0.000 0.988 4 V HN 0.552 nan 8.190 nan 0.000 0.471 5 V N 5.872 125.742 119.914 -0.073 0.000 2.378 5 V HA 0.373 4.491 4.120 -0.003 0.000 0.288 5 V C 0.071 176.109 176.094 -0.094 0.000 1.016 5 V CA -0.868 61.379 62.300 -0.088 0.000 0.840 5 V CB 1.465 33.261 31.823 -0.046 0.000 0.994 5 V HN 0.820 nan 8.190 nan 0.000 0.431 6 K N 2.789 123.091 120.400 -0.163 0.000 2.211 6 K HA 0.669 4.987 4.320 -0.003 0.000 0.275 6 K C -0.081 176.535 176.600 0.027 0.000 1.024 6 K CA -0.163 56.066 56.287 -0.097 0.000 0.887 6 K CB 1.894 34.264 32.500 -0.218 0.000 1.084 6 K HN 0.737 nan 8.250 nan 0.000 0.463 7 T N 1.764 116.347 114.554 0.048 0.000 2.669 7 T HA 0.376 4.724 4.350 -0.003 0.000 0.283 7 T C -1.043 173.692 174.700 0.059 0.000 1.019 7 T CA -0.776 61.361 62.100 0.062 0.000 1.039 7 T CB 0.474 69.362 68.868 0.033 0.000 1.374 7 T HN 0.213 nan 8.240 nan 0.000 0.523 8 L N 2.375 123.625 121.223 0.044 0.000 2.573 8 L HA 0.181 4.519 4.340 -0.003 0.000 0.290 8 L C 1.549 178.436 176.870 0.028 0.000 1.247 8 L CA 1.371 56.232 54.840 0.034 0.000 0.876 8 L CB -0.670 41.404 42.059 0.024 0.000 1.123 8 L HN 0.894 nan 8.230 nan 0.000 0.505 9 M N 1.326 120.940 119.600 0.025 0.000 2.939 9 M HA -0.239 4.239 4.480 -0.003 0.000 0.194 9 M C 1.062 177.376 176.300 0.022 0.000 0.617 9 M CA 0.982 56.294 55.300 0.019 0.000 0.734 9 M CB -2.098 30.510 32.600 0.014 0.000 2.637 9 M HN 1.018 nan 8.290 nan 0.000 0.316 10 G N 0.954 109.774 108.800 0.033 0.000 2.143 10 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.248 10 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.248 10 G C -0.000 174.915 174.900 0.025 0.000 0.991 10 G CA 0.641 45.762 45.100 0.036 0.000 0.689 10 G HN 0.551 nan 8.290 nan 0.000 0.522 11 R N 0.036 120.549 120.500 0.021 0.000 2.539 11 R HA 0.544 4.882 4.340 -0.003 0.000 0.275 11 R C -0.253 176.050 176.300 0.005 0.000 1.077 11 R CA 0.352 56.459 56.100 0.011 0.000 1.097 11 R CB 0.728 31.034 30.300 0.009 0.000 1.018 11 R HN 0.153 nan 8.270 nan 0.000 0.483 12 T N 3.698 118.248 114.554 -0.005 0.000 2.841 12 T HA 0.462 4.811 4.350 -0.003 0.000 0.285 12 T C -0.288 174.401 174.700 -0.018 0.000 0.991 12 T CA -0.693 61.396 62.100 -0.019 0.000 0.966 12 T CB 0.840 69.693 68.868 -0.025 0.000 0.962 12 T HN 0.521 nan 8.240 nan 0.000 0.438 13 I N 0.294 120.851 120.570 -0.022 0.000 2.646 13 I HA 0.765 4.933 4.170 -0.003 0.000 0.299 13 I C -1.107 174.998 176.117 -0.020 0.000 1.036 13 I CA -1.450 59.839 61.300 -0.017 0.000 1.074 13 I CB 1.594 39.587 38.000 -0.011 0.000 1.258 13 I HN 0.464 nan 8.210 nan 0.000 0.430 14 I N 5.427 125.989 120.570 -0.013 0.000 2.377 14 I HA 0.450 4.618 4.170 -0.003 0.000 0.293 14 I C -0.557 175.560 176.117 -0.001 0.000 0.987 14 I CA -0.423 60.873 61.300 -0.006 0.000 1.185 14 I CB 1.659 39.657 38.000 -0.003 0.000 1.341 14 I HN 0.412 nan 8.210 nan 0.000 0.455 15 L N 5.862 127.087 121.223 0.002 0.000 2.346 15 L HA 0.460 4.798 4.340 -0.003 0.000 0.276 15 L C -0.236 176.637 176.870 0.006 0.000 1.006 15 L CA -0.696 54.144 54.840 0.000 0.000 0.817 15 L CB 1.756 43.810 42.059 -0.008 0.000 1.272 15 L HN 0.564 nan 8.230 nan 0.000 0.421 16 E N 2.834 123.036 120.200 0.004 0.000 2.152 16 E HA 0.371 4.719 4.350 -0.003 0.000 0.285 16 E C -0.660 175.937 176.600 -0.005 0.000 1.043 16 E CA -0.280 56.122 56.400 0.003 0.000 0.839 16 E CB 1.443 31.145 29.700 0.004 0.000 1.069 16 E HN 0.384 nan 8.360 nan 0.000 0.399 17 V N -0.012 119.896 119.914 -0.010 0.000 3.119 17 V HA 0.569 4.687 4.120 -0.003 0.000 0.311 17 V C -0.534 175.548 176.094 -0.021 0.000 1.259 17 V CA -1.039 61.251 62.300 -0.017 0.000 1.067 17 V CB 2.269 34.077 31.823 -0.025 0.000 1.123 17 V HN 0.377 nan 8.190 nan 0.000 0.463 18 E N 0.476 120.662 120.200 -0.023 0.000 2.238 18 E HA 0.447 4.795 4.350 -0.003 0.000 0.267 18 E C -2.380 174.200 176.600 -0.033 0.000 0.887 18 E CA -1.973 54.412 56.400 -0.025 0.000 0.769 18 E CB 2.259 31.948 29.700 -0.019 0.000 1.187 18 E HN 0.460 nan 8.360 nan 0.000 0.416 19 P HA -0.140 nan 4.420 nan 0.000 0.221 19 P C 1.018 178.292 177.300 -0.043 0.000 1.145 19 P CA 1.224 64.296 63.100 -0.047 0.000 0.795 19 P CB 0.281 31.958 31.700 -0.038 0.000 0.775 20 S N -3.079 112.602 115.700 -0.032 0.000 2.575 20 S HA 0.063 4.531 4.470 -0.003 0.000 0.215 20 S C 0.612 175.198 174.600 -0.023 0.000 0.966 20 S CA -0.285 57.898 58.200 -0.028 0.000 0.911 20 S CB -0.691 62.495 63.200 -0.022 0.000 0.780 20 S HN -0.008 nan 8.310 nan 0.000 0.514 21 D N 3.716 124.102 120.400 -0.023 0.000 2.399 21 D HA 0.250 4.888 4.640 -0.003 0.000 0.241 21 D C 0.685 176.980 176.300 -0.009 0.000 1.133 21 D CA 0.507 54.498 54.000 -0.016 0.000 0.890 21 D CB 1.267 42.057 40.800 -0.017 0.000 1.201 21 D HN 0.463 nan 8.370 nan 0.000 0.432 22 T N -0.921 113.633 114.554 -0.001 0.000 2.899 22 T HA 0.227 4.575 4.350 -0.003 0.000 0.284 22 T C 1.623 176.336 174.700 0.021 0.000 1.004 22 T CA -0.719 61.389 62.100 0.012 0.000 1.043 22 T CB 0.778 69.653 68.868 0.011 0.000 1.013 22 T HN 0.124 nan 8.240 nan 0.000 0.518 23 I N 1.151 121.748 120.570 0.045 0.000 2.264 23 I HA -0.122 4.047 4.170 -0.003 0.000 0.248 23 I C 2.574 178.704 176.117 0.021 0.000 1.111 23 I CA 1.515 62.838 61.300 0.039 0.000 1.382 23 I CB -0.657 37.384 38.000 0.069 0.000 1.060 23 I HN 0.823 nan 8.210 nan 0.000 0.418 24 E N 0.177 120.391 120.200 0.023 0.000 2.058 24 E HA -0.259 4.090 4.350 -0.003 0.000 0.194 24 E C 1.922 178.527 176.600 0.008 0.000 0.997 24 E CA 1.833 58.242 56.400 0.015 0.000 0.801 24 E CB -0.367 29.341 29.700 0.014 0.000 0.746 24 E HN 0.636 nan 8.360 nan 0.000 0.450 25 N N 0.163 118.866 118.700 0.005 0.000 2.084 25 N HA -0.155 4.583 4.740 -0.003 0.000 0.190 25 N C 1.892 177.401 175.510 -0.002 0.000 1.030 25 N CA 1.174 54.225 53.050 0.000 0.000 0.849 25 N CB -0.063 38.423 38.487 -0.002 0.000 1.012 25 N HN -0.071 nan 8.380 nan 0.000 0.423 26 V N 1.695 121.607 119.914 -0.003 0.000 2.282 26 V HA -0.278 3.840 4.120 -0.003 0.000 0.249 26 V C 2.083 178.174 176.094 -0.005 0.000 1.057 26 V CA 1.702 63.997 62.300 -0.008 0.000 1.032 26 V CB -0.465 31.349 31.823 -0.014 0.000 0.645 26 V HN 0.307 nan 8.190 nan 0.000 0.447 27 K N 0.076 120.476 120.400 -0.000 0.000 2.097 27 K HA -0.142 4.176 4.320 -0.003 0.000 0.206 27 K C 2.294 178.895 176.600 0.002 0.000 1.049 27 K CA 1.447 57.736 56.287 0.002 0.000 0.933 27 K CB -0.412 32.091 32.500 0.006 0.000 0.717 27 K HN 0.501 nan 8.250 nan 0.000 0.442 28 A N 1.935 124.756 122.820 0.001 0.000 1.902 28 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 28 A C 1.845 179.428 177.584 -0.000 0.000 1.181 28 A CA 1.456 53.493 52.037 0.001 0.000 0.623 28 A CB -0.240 18.761 19.000 0.001 0.000 0.818 28 A HN 0.200 nan 8.150 nan 0.000 0.443 29 K N -0.469 119.930 120.400 -0.002 0.000 2.148 29 K HA 0.012 4.330 4.320 -0.003 0.000 0.204 29 K C 1.722 178.320 176.600 -0.003 0.000 1.050 29 K CA 1.289 57.574 56.287 -0.003 0.000 0.942 29 K CB -0.317 32.180 32.500 -0.005 0.000 0.724 29 K HN 0.521 nan 8.250 nan 0.000 0.446 30 I N 1.273 121.841 120.570 -0.003 0.000 2.315 30 I HA -0.285 3.883 4.170 -0.003 0.000 0.248 30 I C 2.773 178.890 176.117 0.000 0.000 1.117 30 I CA 1.200 62.499 61.300 -0.002 0.000 1.404 30 I CB -0.178 37.822 38.000 -0.001 0.000 1.071 30 I HN 0.262 nan 8.210 nan 0.000 0.419 31 Q N 0.723 120.523 119.800 0.001 0.000 2.124 31 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 31 Q C 1.675 177.675 176.000 0.001 0.000 0.977 31 Q CA 1.608 57.412 55.803 0.002 0.000 0.850 31 Q CB 0.103 28.843 28.738 0.002 0.000 0.901 31 Q HN 0.447 nan 8.270 nan 0.000 0.429 32 D N 0.343 120.743 120.400 0.000 0.000 2.092 32 D HA -0.166 4.472 4.640 -0.003 0.000 0.193 32 D C 1.626 177.926 176.300 -0.000 0.000 0.994 32 D CA 1.340 55.340 54.000 -0.000 0.000 0.828 32 D CB 0.002 40.801 40.800 -0.001 0.000 0.963 32 D HN 0.169 nan 8.370 nan 0.000 0.450 33 K N -0.335 120.065 120.400 -0.000 0.000 2.186 33 K HA -0.055 4.263 4.320 -0.003 0.000 0.202 33 K C 1.512 178.112 176.600 0.000 0.000 1.052 33 K CA 0.736 57.023 56.287 -0.001 0.000 0.965 33 K CB 0.381 32.880 32.500 -0.002 0.000 0.746 33 K HN -0.158 nan 8.250 nan 0.000 0.457 34 E N -1.508 118.692 120.200 0.001 0.000 2.514 34 E HA 0.151 4.499 4.350 -0.003 0.000 0.215 34 E C 0.324 176.925 176.600 0.003 0.000 0.946 34 E CA 0.585 56.986 56.400 0.002 0.000 1.038 34 E CB 1.254 30.956 29.700 0.002 0.000 1.069 34 E HN 0.340 nan 8.360 nan 0.000 0.503 35 G N 1.121 109.923 108.800 0.002 0.000 2.153 35 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.252 35 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.252 35 G C 0.104 175.006 174.900 0.003 0.000 0.994 35 G CA 0.549 45.650 45.100 0.003 0.000 0.698 35 G HN 0.251 nan 8.290 nan 0.000 0.521 36 I N 1.338 121.911 120.570 0.004 0.000 2.315 36 I HA 0.322 4.490 4.170 -0.003 0.000 0.291 36 I C -1.953 174.167 176.117 0.005 0.000 1.006 36 I CA -2.561 58.742 61.300 0.005 0.000 1.265 36 I CB 1.471 39.475 38.000 0.006 0.000 1.387 36 I HN -0.176 nan 8.210 nan 0.000 0.475 37 P HA 0.049 nan 4.420 nan 0.000 0.266 37 P C -2.052 175.251 177.300 0.006 0.000 1.195 37 P CA -0.917 62.186 63.100 0.005 0.000 0.768 37 P CB 0.095 31.798 31.700 0.005 0.000 0.838 38 P HA -0.201 nan 4.420 nan 0.000 0.218 38 P C 0.987 178.292 177.300 0.008 0.000 1.148 38 P CA 1.483 64.587 63.100 0.007 0.000 0.822 38 P CB -0.225 31.479 31.700 0.007 0.000 0.784 39 D N -0.703 119.702 120.400 0.008 0.000 2.348 39 D HA -0.153 4.485 4.640 -0.003 0.000 0.216 39 D C 1.303 177.608 176.300 0.008 0.000 0.970 39 D CA 0.820 54.825 54.000 0.008 0.000 0.889 39 D CB -0.526 40.278 40.800 0.007 0.000 0.912 39 D HN 0.286 nan 8.370 nan 0.000 0.524 40 Q N -0.281 119.523 119.800 0.008 0.000 2.319 40 Q HA 0.130 4.468 4.340 -0.003 0.000 0.202 40 Q C 0.143 176.149 176.000 0.010 0.000 0.896 40 Q CA -0.013 55.795 55.803 0.008 0.000 0.942 40 Q CB 0.650 29.392 28.738 0.007 0.000 1.083 40 Q HN 0.358 nan 8.270 nan 0.000 0.510 41 Q N 1.288 121.095 119.800 0.010 0.000 2.278 41 Q HA 0.332 4.670 4.340 -0.003 0.000 0.257 41 Q C -0.667 175.341 176.000 0.013 0.000 0.928 41 Q CA -0.233 55.577 55.803 0.012 0.000 0.932 41 Q CB 1.225 29.970 28.738 0.011 0.000 1.221 41 Q HN 0.068 nan 8.270 nan 0.000 0.434 42 R N 2.990 123.500 120.500 0.017 0.000 2.387 42 R HA 0.497 4.835 4.340 -0.003 0.000 0.314 42 R C -0.765 175.550 176.300 0.025 0.000 0.958 42 R CA -0.585 55.526 56.100 0.017 0.000 0.846 42 R CB 1.026 31.336 30.300 0.016 0.000 1.147 42 R HN 0.441 nan 8.270 nan 0.000 0.447 43 L N 4.391 125.623 121.223 0.015 0.000 2.317 43 L HA 0.603 4.941 4.340 -0.003 0.000 0.281 43 L C -0.284 176.598 176.870 0.020 0.000 1.024 43 L CA -0.790 54.062 54.840 0.020 0.000 0.810 43 L CB 1.622 43.677 42.059 -0.006 0.000 1.240 43 L HN 0.489 nan 8.230 nan 0.000 0.427 44 I N 2.707 123.326 120.570 0.082 0.000 2.533 44 I HA 0.429 4.597 4.170 -0.003 0.000 0.290 44 I C -1.209 175.038 176.117 0.216 0.000 1.056 44 I CA -0.437 60.925 61.300 0.104 0.000 1.057 44 I CB 2.271 40.333 38.000 0.102 0.000 1.240 44 I HN 0.357 nan 8.210 nan 0.000 0.423 45 F N 5.266 125.195 119.950 -0.036 0.000 2.588 45 F HA 0.666 5.193 4.527 -0.000 0.000 0.310 45 F C 0.659 176.461 175.800 0.002 0.000 1.082 45 F CA -0.437 57.559 58.000 -0.007 0.000 0.929 45 F CB 2.001 40.945 39.000 -0.095 0.000 1.254 45 F HN 0.631 nan 8.300 nan 0.000 0.455 46 A N 3.206 125.463 122.820 -0.939 0.000 2.715 46 A HA 0.088 4.406 4.320 -0.003 0.000 0.301 46 A C 1.710 179.148 177.584 -0.244 0.000 1.515 46 A CA 1.853 53.508 52.037 -0.636 0.000 0.816 46 A CB -2.241 16.347 19.000 -0.687 0.000 1.004 46 A HN 2.755 nan 8.150 nan 0.000 0.483 47 G N -2.377 106.328 108.800 -0.158 0.000 2.225 47 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.254 47 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.254 47 G C 0.171 175.035 174.900 -0.059 0.000 0.988 47 G CA 1.160 46.201 45.100 -0.099 0.000 0.625 47 G HN 1.094 nan 8.290 nan 0.000 0.527 48 K N 0.723 121.097 120.400 -0.043 0.000 2.156 48 K HA 0.532 4.850 4.320 -0.003 0.000 0.254 48 K C 0.057 176.638 176.600 -0.032 0.000 0.950 48 K CA -0.823 55.455 56.287 -0.016 0.000 0.849 48 K CB 0.922 33.436 32.500 0.024 0.000 1.100 48 K HN 0.119 nan 8.250 nan 0.000 0.434 49 Q N 2.557 122.344 119.800 -0.020 0.000 2.296 49 Q HA 0.180 4.518 4.340 -0.003 0.000 0.262 49 Q C -0.219 175.740 176.000 -0.068 0.000 0.981 49 Q CA 0.063 55.849 55.803 -0.028 0.000 0.905 49 Q CB 0.426 29.163 28.738 -0.003 0.000 1.186 49 Q HN 0.432 nan 8.270 nan 0.000 0.399 50 L N 1.981 123.126 121.223 -0.130 0.000 2.326 50 L HA 0.285 4.623 4.340 -0.003 0.000 0.278 50 L C 0.678 177.545 176.870 -0.004 0.000 1.092 50 L CA -0.227 54.472 54.840 -0.234 0.000 0.810 50 L CB 0.580 42.428 42.059 -0.353 0.000 1.153 50 L HN 0.464 nan 8.230 nan 0.000 0.439 51 E N 1.473 121.767 120.200 0.156 0.000 2.214 51 E HA 0.186 4.534 4.350 -0.003 0.000 0.274 51 E C -1.141 175.538 176.600 0.132 0.000 0.977 51 E CA -0.921 55.567 56.400 0.146 0.000 0.827 51 E CB 1.511 31.311 29.700 0.167 0.000 1.130 51 E HN 0.435 nan 8.360 nan 0.000 0.394 52 D N 0.989 121.435 120.400 0.077 0.000 2.425 52 D HA 0.153 4.791 4.640 -0.003 0.000 0.247 52 D C 0.997 177.328 176.300 0.052 0.000 1.147 52 D CA 1.039 55.072 54.000 0.056 0.000 0.879 52 D CB 1.322 42.143 40.800 0.036 0.000 1.179 52 D HN 0.788 nan 8.370 nan 0.000 0.456 53 G N 2.894 111.720 108.800 0.043 0.000 2.376 53 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.208 53 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.208 53 G C 0.558 175.465 174.900 0.012 0.000 1.032 53 G CA -0.531 44.583 45.100 0.023 0.000 0.641 53 G HN 0.459 nan 8.290 nan 0.000 0.503 54 R N 1.668 122.186 120.500 0.030 0.000 2.707 54 R HA 0.530 4.868 4.340 -0.003 0.000 0.270 54 R C 0.637 176.946 176.300 0.016 0.000 1.083 54 R CA 0.817 56.900 56.100 -0.028 0.000 1.182 54 R CB 0.498 30.740 30.300 -0.096 0.000 1.084 54 R HN 0.601 nan 8.270 nan 0.000 0.528 55 T N -2.135 112.391 114.554 -0.047 0.000 2.942 55 T HA 0.235 4.583 4.350 -0.003 0.000 0.289 55 T C 1.461 176.168 174.700 0.010 0.000 1.044 55 T CA -1.031 61.063 62.100 -0.011 0.000 1.023 55 T CB 0.928 69.772 68.868 -0.040 0.000 1.123 55 T HN 0.138 nan 8.240 nan 0.000 0.512 56 L N 1.540 122.760 121.223 -0.004 0.000 2.013 56 L HA -0.104 4.234 4.340 -0.003 0.000 0.212 56 L C 3.036 179.843 176.870 -0.106 0.000 1.073 56 L CA 2.600 57.408 54.840 -0.052 0.000 0.753 56 L CB -2.153 39.843 42.059 -0.104 0.000 0.890 56 L HN 1.010 nan 8.230 nan 0.000 0.432 57 S N -1.503 114.134 115.700 -0.104 0.000 2.423 57 S HA -0.155 4.313 4.470 -0.003 0.000 0.231 57 S C 1.610 176.142 174.600 -0.114 0.000 1.014 57 S CA 0.910 59.040 58.200 -0.117 0.000 0.965 57 S CB -0.362 62.791 63.200 -0.079 0.000 0.785 57 S HN 0.366 nan 8.310 nan 0.000 0.495 58 D N 0.939 121.256 120.400 -0.139 0.000 2.149 58 D HA -0.075 4.563 4.640 -0.003 0.000 0.198 58 D C 0.924 177.071 176.300 -0.255 0.000 0.990 58 D CA 1.219 55.080 54.000 -0.231 0.000 0.839 58 D CB -0.295 40.288 40.800 -0.362 0.000 0.948 58 D HN 0.566 nan 8.370 nan 0.000 0.460 59 Y N -0.027 120.227 120.300 -0.077 0.000 2.468 59 Y HA 0.115 4.663 4.550 -0.003 0.000 0.268 59 Y C 0.596 176.456 175.900 -0.067 0.000 1.177 59 Y CA -0.312 57.765 58.100 -0.039 0.000 1.265 59 Y CB -0.065 38.360 38.460 -0.059 0.000 1.103 59 Y HN -0.158 nan 8.280 nan 0.000 0.522 60 N N 0.801 119.471 118.700 -0.049 0.000 2.758 60 N HA -0.216 4.522 4.740 -0.003 0.000 0.248 60 N C -0.984 174.232 175.510 -0.490 0.000 1.076 60 N CA 0.388 53.329 53.050 -0.182 0.000 0.696 60 N CB -1.484 37.049 38.487 0.077 0.000 0.979 60 N HN 0.358 nan 8.380 nan 0.000 0.550 61 I N 1.401 121.613 120.570 -0.596 0.000 2.304 61 I HA 0.190 4.358 4.170 -0.003 0.000 0.291 61 I C 0.959 176.761 176.117 -0.524 0.000 1.018 61 I CA -0.473 60.410 61.300 -0.695 0.000 1.260 61 I CB 0.610 38.196 38.000 -0.690 0.000 1.390 61 I HN 0.190 nan 8.210 nan 0.000 0.475 62 H N 3.459 122.465 119.070 -0.106 0.000 2.748 62 H HA 0.292 4.846 4.556 -0.004 0.000 0.315 62 H C 0.018 175.304 175.328 -0.069 0.000 1.429 62 H CA -0.897 55.115 56.048 -0.061 0.000 1.444 62 H CB 0.444 30.195 29.762 -0.018 0.000 1.827 62 H HN 0.435 nan 8.280 nan 0.000 0.754 63 N N 0.617 119.349 118.700 0.054 0.000 2.412 63 N HA -0.072 4.666 4.740 -0.003 0.000 0.258 63 N C -0.611 174.871 175.510 -0.047 0.000 1.236 63 N CA 0.884 53.871 53.050 -0.106 0.000 0.882 63 N CB -0.278 38.052 38.487 -0.261 0.000 1.066 63 N HN 0.777 nan 8.380 nan 0.000 0.465 64 H N -0.640 118.449 119.070 0.031 0.000 3.080 64 H HA -0.191 4.363 4.556 -0.003 0.000 0.254 64 H C -0.348 175.007 175.328 0.046 0.000 1.179 64 H CA 0.462 56.527 56.048 0.028 0.000 1.144 64 H CB -1.481 28.296 29.762 0.025 0.000 1.261 64 H HN 0.355 nan 8.280 nan 0.000 0.333 65 S N 0.195 115.989 115.700 0.157 0.000 2.579 65 S HA 0.507 4.976 4.470 -0.003 0.000 0.275 65 S C 0.600 175.261 174.600 0.101 0.000 1.345 65 S CA -0.061 58.232 58.200 0.155 0.000 1.031 65 S CB 1.018 64.261 63.200 0.071 0.000 0.892 65 S HN 0.476 nan 8.310 nan 0.000 0.529 66 A N 2.945 125.847 122.820 0.136 0.000 2.276 66 A HA 0.676 4.994 4.320 -0.003 0.000 0.316 66 A C -0.880 176.719 177.584 0.024 0.000 1.229 66 A CA -0.512 51.516 52.037 -0.015 0.000 0.851 66 A CB 0.143 19.075 19.000 -0.113 0.000 1.165 66 A HN 0.595 nan 8.150 nan 0.000 0.513 67 L N 1.773 122.934 121.223 -0.104 0.000 2.330 67 L HA 0.544 4.882 4.340 -0.003 0.000 0.271 67 L C -0.872 175.834 176.870 -0.274 0.000 1.013 67 L CA -0.176 54.633 54.840 -0.052 0.000 0.816 67 L CB 1.361 43.411 42.059 -0.016 0.000 1.287 67 L HN 0.649 nan 8.230 nan 0.000 0.435 68 Y N 2.266 122.598 120.300 0.053 0.000 2.360 68 Y HA 0.601 5.150 4.550 -0.002 0.000 0.337 68 Y C -0.395 175.512 175.900 0.012 0.000 1.039 68 Y CA -0.644 57.470 58.100 0.024 0.000 1.109 68 Y CB 1.716 40.182 38.460 0.011 0.000 1.201 68 Y HN 0.300 nan 8.280 nan 0.000 0.458 69 L N 5.000 126.308 121.223 0.141 0.000 2.316 69 L HA 0.547 4.885 4.340 -0.003 0.000 0.280 69 L C -1.782 175.133 176.870 0.075 0.000 1.006 69 L CA -0.427 54.461 54.840 0.080 0.000 0.836 69 L CB 0.306 42.389 42.059 0.039 0.000 1.221 69 L HN 0.473 nan 8.230 nan 0.000 0.418 70 L N 4.900 126.159 121.223 0.059 0.000 2.304 70 L HA 0.590 4.928 4.340 -0.003 0.000 0.268 70 L C -0.260 176.626 176.870 0.026 0.000 1.010 70 L CA -0.671 54.192 54.840 0.039 0.000 0.813 70 L CB 1.850 43.927 42.059 0.029 0.000 1.315 70 L HN 0.547 nan 8.230 nan 0.000 0.445 71 L N 0.517 121.751 121.223 0.018 0.000 2.342 71 L HA 0.473 4.811 4.340 -0.003 0.000 0.271 71 L C 0.119 176.995 176.870 0.010 0.000 1.008 71 L CA -0.917 53.931 54.840 0.014 0.000 0.818 71 L CB 1.848 43.914 42.059 0.012 0.000 1.296 71 L HN 0.471 nan 8.230 nan 0.000 0.427 72 K N 2.237 122.642 120.400 0.009 0.000 2.326 72 K HA 0.351 4.669 4.320 -0.003 0.000 0.275 72 K C -0.605 175.998 176.600 0.006 0.000 1.018 72 K CA -0.441 55.850 56.287 0.007 0.000 0.962 72 K CB 0.699 33.203 32.500 0.007 0.000 0.953 72 K HN 0.378 nan 8.250 nan 0.000 0.475 73 L N 3.167 124.393 121.223 0.004 0.000 2.485 73 L HA 0.082 4.420 4.340 -0.003 0.000 0.275 73 L C 0.913 177.785 176.870 0.004 0.000 1.207 73 L CA 0.339 55.182 54.840 0.004 0.000 0.855 73 L CB -0.015 42.046 42.059 0.002 0.000 1.114 73 L HN 0.524 nan 8.230 nan 0.000 0.485 74 R N 0.000 120.502 120.500 0.004 0.000 0.000 74 R HA 0.000 4.338 4.340 -0.003 0.000 0.000 74 R CA 0.000 56.102 56.100 0.004 0.000 0.000 74 R CB 0.000 30.302 30.300 0.004 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000