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 3hoz_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 I N 0.716 121.300 120.570 0.023 0.000 7.676 2 I HA -0.220 3.950 4.170 0.000 0.000 0.126 2 I C 0.024 176.041 176.117 -0.167 0.000 1.603 2 I CA 0.746 62.025 61.300 -0.036 0.000 2.334 2 I CB -0.724 37.245 38.000 -0.052 0.000 3.250 2 I HN 0.209 nan 8.210 nan 0.000 0.250 3 V N 7.734 127.612 119.914 -0.060 0.000 2.872 3 V HA 0.089 4.209 4.120 0.000 0.000 0.307 3 V C -1.724 174.273 176.094 -0.162 0.000 1.072 3 V CA -0.736 61.482 62.300 -0.136 0.000 1.148 3 V CB 0.424 32.186 31.823 -0.102 0.000 0.954 3 V HN 0.630 nan 8.190 nan 0.000 0.490 4 P HA 0.257 nan 4.420 nan 0.000 0.275 4 P C -0.727 176.569 177.300 -0.008 0.000 1.227 4 P CA -0.203 62.866 63.100 -0.052 0.000 0.781 4 P CB 0.677 32.336 31.700 -0.069 0.000 0.906 5 V N 5.067 125.000 119.914 0.031 0.000 2.546 5 V HA 0.332 4.452 4.120 0.000 0.000 0.284 5 V C 0.449 176.574 176.094 0.053 0.000 1.050 5 V CA -0.400 61.919 62.300 0.031 0.000 0.981 5 V CB -0.110 31.730 31.823 0.028 0.000 0.990 5 V HN 0.667 nan 8.190 nan 0.000 0.474 6 R N 1.358 121.878 120.500 0.034 0.000 1.083 6 R HA -0.181 4.159 4.340 0.000 0.000 0.424 6 R C -0.233 176.097 176.300 0.050 0.000 1.365 6 R CA 0.153 56.277 56.100 0.040 0.000 1.384 6 R CB -1.140 29.192 30.300 0.052 0.000 3.781 6 R HN 0.844 nan 8.270 nan 0.000 0.496 7 C N 4.358 123.667 119.300 0.014 0.000 2.566 7 C HA 0.272 4.732 4.460 0.000 0.000 0.393 7 C C 2.097 177.164 174.990 0.128 0.000 1.309 7 C CA -0.504 58.495 59.018 -0.032 0.000 1.801 7 C CB -1.192 26.512 27.740 -0.060 0.000 2.493 7 C HN 0.638 nan 8.230 nan 0.000 0.575 8 F N 3.193 123.119 119.950 -0.039 0.000 2.063 8 F HA -0.247 4.280 4.527 0.000 0.000 0.298 8 F C 2.609 178.386 175.800 -0.039 0.000 1.105 8 F CA 1.687 59.664 58.000 -0.039 0.000 1.215 8 F CB -0.610 38.368 39.000 -0.038 0.000 0.972 8 F HN 0.690 nan 8.300 nan 0.000 0.483 9 S N -0.106 115.685 115.700 0.151 0.000 2.343 9 S HA -0.236 4.234 4.470 0.000 0.000 0.219 9 S C 1.808 176.415 174.600 0.012 0.000 1.033 9 S CA 1.620 59.849 58.200 0.047 0.000 1.014 9 S CB -0.636 62.554 63.200 -0.018 0.000 0.915 9 S HN 0.665 nan 8.310 nan 0.000 0.435 10 C N 0.091 119.387 119.300 -0.007 0.000 3.038 10 C HA 0.728 5.188 4.460 0.000 0.000 0.279 10 C C 1.878 176.869 174.990 0.001 0.000 1.276 10 C CA -0.214 58.795 59.018 -0.014 0.000 1.697 10 C CB -0.472 27.245 27.740 -0.039 0.000 2.032 10 C HN 0.705 nan 8.230 nan 0.000 0.636 11 G N 1.265 110.077 108.800 0.021 0.000 2.284 11 G HA2 -0.315 3.645 3.960 0.000 0.000 0.261 11 G HA3 -0.315 3.645 3.960 0.000 0.000 0.261 11 G C 0.279 175.189 174.900 0.016 0.000 0.997 11 G CA 0.544 45.659 45.100 0.025 0.000 0.621 11 G HN 0.818 nan 8.290 nan 0.000 0.534 12 K N 1.836 122.238 120.400 0.004 0.000 2.437 12 K HA 0.316 4.636 4.320 0.000 0.000 0.277 12 K C 1.489 178.093 176.600 0.006 0.000 1.073 12 K CA 0.261 56.549 56.287 0.002 0.000 1.105 12 K CB 0.144 32.641 32.500 -0.006 0.000 0.881 12 K HN 0.804 nan 8.250 nan 0.000 0.475 13 V N 2.532 122.453 119.914 0.013 0.000 2.931 13 V HA -0.116 4.004 4.120 0.000 0.000 0.290 13 V C 0.765 176.869 176.094 0.017 0.000 1.315 13 V CA 0.102 62.413 62.300 0.018 0.000 1.393 13 V CB 0.464 32.300 31.823 0.021 0.000 0.887 13 V HN 0.643 nan 8.190 nan 0.000 0.520 14 V N 2.696 122.623 119.914 0.022 0.000 3.777 14 V HA 0.238 4.359 4.120 0.000 0.000 0.285 14 V C 1.885 178.010 176.094 0.051 0.000 1.668 14 V CA 0.504 62.819 62.300 0.025 0.000 1.178 14 V CB 0.200 32.016 31.823 -0.011 0.000 0.962 14 V HN 1.063 nan 8.190 nan 0.000 0.411 15 G N 1.335 110.165 108.800 0.050 0.000 2.471 15 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 15 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 15 G C 1.058 176.022 174.900 0.107 0.000 1.125 15 G CA 1.331 46.471 45.100 0.066 0.000 0.775 15 G HN 0.661 nan 8.290 nan 0.000 0.548 16 D N 1.588 122.046 120.400 0.097 0.000 2.110 16 D HA -0.048 4.592 4.640 0.000 0.000 0.202 16 D C 1.907 178.293 176.300 0.144 0.000 0.975 16 D CA 0.698 54.763 54.000 0.107 0.000 0.839 16 D CB -0.737 40.106 40.800 0.073 0.000 0.996 16 D HN 0.105 nan 8.370 nan 0.000 0.464 17 K N 0.454 120.932 120.400 0.131 0.000 2.448 17 K HA -0.133 4.187 4.320 0.000 0.000 0.200 17 K C 1.587 178.328 176.600 0.234 0.000 1.045 17 K CA 0.679 57.054 56.287 0.147 0.000 0.933 17 K CB -0.644 31.925 32.500 0.114 0.000 0.755 17 K HN 0.462 nan 8.250 nan 0.000 0.481 18 W N 1.515 122.844 121.300 0.048 0.000 2.332 18 W HA -0.314 4.347 4.660 0.000 0.000 0.321 18 W C 1.405 177.983 176.519 0.098 0.000 1.219 18 W CA 1.616 58.996 57.345 0.058 0.000 1.277 18 W CB -0.047 29.440 29.460 0.045 0.000 1.161 18 W HN 0.194 nan 8.180 nan 0.000 0.476 19 E N 0.218 120.452 120.200 0.056 0.000 2.051 19 E HA -0.198 4.152 4.350 0.000 0.000 0.192 19 E C 2.346 178.870 176.600 -0.127 0.000 0.991 19 E CA 1.971 58.283 56.400 -0.146 0.000 0.799 19 E CB -0.428 29.271 29.700 -0.001 0.000 0.748 19 E HN 0.107 nan 8.360 nan 0.000 0.449 20 S N 0.370 116.060 115.700 -0.017 0.000 2.359 20 S HA -0.263 4.207 4.470 0.000 0.000 0.222 20 S C 1.756 176.333 174.600 -0.039 0.000 1.038 20 S CA 1.670 59.862 58.200 -0.014 0.000 1.051 20 S CB -0.638 62.583 63.200 0.035 0.000 0.944 20 S HN 0.396 nan 8.310 nan 0.000 0.433 21 Y N 1.796 122.019 120.300 -0.128 0.000 2.102 21 Y HA -0.233 4.317 4.550 0.000 0.000 0.280 21 Y C 1.990 177.735 175.900 -0.258 0.000 1.178 21 Y CA 1.457 59.465 58.100 -0.152 0.000 1.146 21 Y CB -0.563 37.836 38.460 -0.101 0.000 0.968 21 Y HN 0.123 nan 8.280 nan 0.000 0.504 22 L N 0.779 121.763 121.223 -0.398 0.000 2.265 22 L HA -0.213 4.127 4.340 0.000 0.000 0.215 22 L C 1.695 178.344 176.870 -0.369 0.000 1.117 22 L CA 1.661 56.184 54.840 -0.529 0.000 0.782 22 L CB -0.845 40.804 42.059 -0.683 0.000 0.914 22 L HN 0.312 nan 8.230 nan 0.000 0.441 23 N N -1.415 117.121 118.700 -0.274 0.000 2.368 23 N HA 0.068 4.808 4.740 0.000 0.000 0.178 23 N C 1.447 176.844 175.510 -0.189 0.000 1.021 23 N CA 0.475 53.410 53.050 -0.193 0.000 0.875 23 N CB -0.098 38.309 38.487 -0.132 0.000 1.020 23 N HN 0.167 nan 8.380 nan 0.000 0.433 24 L N 0.703 121.807 121.223 -0.199 0.000 2.784 24 L HA -0.023 4.317 4.340 0.000 0.000 0.247 24 L C 1.023 177.752 176.870 -0.236 0.000 1.162 24 L CA 0.647 55.382 54.840 -0.176 0.000 0.881 24 L CB -0.434 41.539 42.059 -0.144 0.000 1.032 24 L HN 0.223 nan 8.230 nan 0.000 0.446 25 L N -2.123 118.928 121.223 -0.287 0.000 2.738 25 L HA 0.032 4.373 4.340 0.000 0.000 0.175 25 L C 2.302 179.055 176.870 -0.194 0.000 1.125 25 L CA 0.105 54.773 54.840 -0.286 0.000 0.857 25 L CB -0.409 41.393 42.059 -0.429 0.000 1.300 25 L HN 0.072 nan 8.230 nan 0.000 0.499 26 Q N 0.893 120.578 119.800 -0.191 0.000 2.046 26 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 26 Q C 1.578 177.515 176.000 -0.106 0.000 0.975 26 Q CA 1.703 57.426 55.803 -0.134 0.000 0.836 26 Q CB 0.323 28.983 28.738 -0.130 0.000 0.896 26 Q HN 0.474 nan 8.270 nan 0.000 0.428 27 E N 0.413 120.548 120.200 -0.109 0.000 2.013 27 E HA -0.118 4.232 4.350 0.000 0.000 0.196 27 E C 1.524 178.077 176.600 -0.078 0.000 0.964 27 E CA 0.717 57.067 56.400 -0.083 0.000 0.854 27 E CB -0.173 29.480 29.700 -0.077 0.000 0.816 27 E HN 0.238 nan 8.360 nan 0.000 0.489 28 D N 0.956 121.308 120.400 -0.081 0.000 2.424 28 D HA -0.143 4.497 4.640 0.000 0.000 0.221 28 D C -0.517 175.740 176.300 -0.072 0.000 0.978 28 D CA 0.853 54.810 54.000 -0.070 0.000 0.971 28 D CB -0.381 40.376 40.800 -0.072 0.000 0.869 28 D HN 0.230 nan 8.370 nan 0.000 0.506 29 E N -0.993 119.157 120.200 -0.084 0.000 2.199 29 E HA -0.235 4.116 4.350 0.000 0.000 0.208 29 E C -0.377 176.178 176.600 -0.075 0.000 1.310 29 E CA -0.050 56.303 56.400 -0.078 0.000 0.709 29 E CB -1.091 28.574 29.700 -0.058 0.000 1.127 29 E HN 0.458 nan 8.360 nan 0.000 0.354 30 L N 0.593 121.760 121.223 -0.094 0.000 2.335 30 L HA 0.400 4.740 4.340 0.000 0.000 0.268 30 L C 0.752 177.569 176.870 -0.089 0.000 1.016 30 L CA -1.120 53.672 54.840 -0.080 0.000 0.805 30 L CB 0.752 42.764 42.059 -0.078 0.000 1.311 30 L HN 0.124 nan 8.230 nan 0.000 0.456 31 D N -0.832 119.533 120.400 -0.059 0.000 2.253 31 D HA 0.115 4.755 4.640 0.000 0.000 0.249 31 D C 0.263 176.543 176.300 -0.034 0.000 1.049 31 D CA -0.471 53.503 54.000 -0.043 0.000 0.929 31 D CB 1.504 42.294 40.800 -0.018 0.000 1.176 31 D HN 0.434 nan 8.370 nan 0.000 0.437 32 E N 1.537 121.733 120.200 -0.006 0.000 2.023 32 E HA -0.070 4.280 4.350 0.000 0.000 0.196 32 E C 2.210 178.876 176.600 0.110 0.000 1.003 32 E CA 1.647 58.099 56.400 0.085 0.000 0.809 32 E CB -0.931 28.869 29.700 0.166 0.000 0.755 32 E HN 0.735 nan 8.360 nan 0.000 0.449 33 G N 0.158 109.001 108.800 0.073 0.000 2.745 33 G HA2 -0.413 3.547 3.960 0.000 0.000 0.225 33 G HA3 -0.413 3.547 3.960 0.000 0.000 0.225 33 G C 1.716 176.651 174.900 0.058 0.000 1.108 33 G CA 2.404 47.539 45.100 0.059 0.000 0.749 33 G HN 0.501 nan 8.290 nan 0.000 0.625 34 T N -3.037 111.545 114.554 0.047 0.000 2.999 34 T HA 0.533 4.883 4.350 0.000 0.000 0.247 34 T C 2.525 177.256 174.700 0.051 0.000 1.012 34 T CA 1.143 63.268 62.100 0.041 0.000 1.048 34 T CB -0.181 68.698 68.868 0.019 0.000 1.020 34 T HN 0.505 nan 8.240 nan 0.000 0.478 35 A N 2.025 124.869 122.820 0.040 0.000 2.009 35 A HA -0.017 4.303 4.320 0.000 0.000 0.222 35 A C 2.288 179.955 177.584 0.138 0.000 1.175 35 A CA 1.655 53.711 52.037 0.031 0.000 0.651 35 A CB -1.083 17.861 19.000 -0.093 0.000 0.815 35 A HN 0.561 nan 8.150 nan 0.000 0.459 36 L N -1.051 120.289 121.223 0.194 0.000 2.023 36 L HA -0.127 4.213 4.340 0.000 0.000 0.205 36 L C 2.869 179.799 176.870 0.099 0.000 1.073 36 L CA 1.415 56.362 54.840 0.177 0.000 0.745 36 L CB -0.698 41.447 42.059 0.144 0.000 0.900 36 L HN 0.331 nan 8.230 nan 0.000 0.435 37 S N -0.238 115.508 115.700 0.077 0.000 2.392 37 S HA -0.293 4.177 4.470 0.000 0.000 0.232 37 S C 2.001 176.629 174.600 0.047 0.000 1.041 37 S CA 1.799 60.031 58.200 0.053 0.000 1.026 37 S CB -0.411 62.815 63.200 0.042 0.000 0.845 37 S HN 0.319 nan 8.310 nan 0.000 0.465 38 R N 1.099 121.628 120.500 0.049 0.000 2.081 38 R HA 0.028 4.368 4.340 0.000 0.000 0.235 38 R C 1.536 177.862 176.300 0.043 0.000 1.131 38 R CA 1.146 57.269 56.100 0.038 0.000 0.960 38 R CB -0.347 29.970 30.300 0.028 0.000 0.856 38 R HN 0.358 nan 8.270 nan 0.000 0.436 39 L N 0.242 121.503 121.223 0.064 0.000 2.675 39 L HA 0.201 4.541 4.340 0.000 0.000 0.239 39 L C 1.180 178.080 176.870 0.049 0.000 1.151 39 L CA 0.545 55.423 54.840 0.064 0.000 0.905 39 L CB -0.000 42.116 42.059 0.096 0.000 1.057 39 L HN 0.643 nan 8.230 nan 0.000 0.435 40 G N 0.129 108.954 108.800 0.042 0.000 2.184 40 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 40 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 40 G C 0.396 175.314 174.900 0.031 0.000 0.975 40 G CA -0.145 44.974 45.100 0.033 0.000 0.642 40 G HN 0.308 nan 8.290 nan 0.000 0.536 41 L N 1.268 122.513 121.223 0.036 0.000 2.451 41 L HA 0.162 4.503 4.340 0.000 0.000 0.272 41 L C 1.897 178.789 176.870 0.037 0.000 1.258 41 L CA 0.139 54.995 54.840 0.028 0.000 1.132 41 L CB 0.169 42.242 42.059 0.024 0.000 1.361 41 L HN 0.286 nan 8.230 nan 0.000 0.438 42 K N 3.682 124.102 120.400 0.032 0.000 1.983 42 K HA -0.086 4.234 4.320 0.000 0.000 0.225 42 K C 0.997 177.636 176.600 0.066 0.000 1.030 42 K CA 0.694 57.006 56.287 0.042 0.000 1.027 42 K CB 0.112 32.631 32.500 0.032 0.000 0.757 42 K HN 0.522 nan 8.250 nan 0.000 0.444 43 R N 0.916 121.451 120.500 0.059 0.000 2.641 43 R HA -0.049 4.291 4.340 0.000 0.000 0.269 43 R C 1.520 177.887 176.300 0.112 0.000 1.074 43 R CA 0.225 56.390 56.100 0.109 0.000 1.133 43 R CB -0.319 29.979 30.300 -0.002 0.000 1.029 43 R HN 0.602 nan 8.270 nan 0.000 0.488 44 Y N 0.056 120.354 120.300 -0.003 0.000 2.298 44 Y HA -0.265 4.285 4.550 0.000 0.000 0.287 44 Y C 2.326 178.213 175.900 -0.021 0.000 1.164 44 Y CA 0.806 58.901 58.100 -0.009 0.000 1.229 44 Y CB -1.142 37.316 38.460 -0.004 0.000 0.977 44 Y HN 0.678 nan 8.280 nan 0.000 0.538 45 C N -0.017 119.151 119.300 -0.219 0.000 2.413 45 C HA -0.210 4.250 4.460 0.000 0.000 0.276 45 C C 2.519 177.449 174.990 -0.100 0.000 1.248 45 C CA 0.400 59.313 59.018 -0.174 0.000 1.742 45 C CB -1.732 25.872 27.740 -0.226 0.000 2.017 45 C HN 0.758 nan 8.230 nan 0.000 0.481 46 C N 0.355 119.608 119.300 -0.079 0.000 2.492 46 C HA 0.085 4.545 4.460 0.000 0.000 0.279 46 C C 2.981 177.938 174.990 -0.056 0.000 1.335 46 C CA 0.435 59.412 59.018 -0.070 0.000 1.734 46 C CB -1.352 26.362 27.740 -0.044 0.000 2.027 46 C HN 0.614 nan 8.230 nan 0.000 0.496 47 R N 1.895 122.391 120.500 -0.008 0.000 2.096 47 R HA -0.172 4.169 4.340 0.000 0.000 0.229 47 R C 2.433 178.721 176.300 -0.020 0.000 1.134 47 R CA 2.151 58.255 56.100 0.007 0.000 0.917 47 R CB -0.462 29.880 30.300 0.070 0.000 0.832 47 R HN 0.577 nan 8.270 nan 0.000 0.430 48 R N 0.535 121.042 120.500 0.011 0.000 2.204 48 R HA -0.207 4.133 4.340 0.000 0.000 0.253 48 R C 1.866 178.121 176.300 -0.075 0.000 1.172 48 R CA 1.905 58.002 56.100 -0.005 0.000 0.994 48 R CB -0.681 29.636 30.300 0.027 0.000 0.874 48 R HN 0.164 nan 8.270 nan 0.000 0.462 49 M N 0.398 119.920 119.600 -0.130 0.000 2.066 49 M HA 0.011 4.491 4.480 0.000 0.000 0.259 49 M C 1.892 178.100 176.300 -0.154 0.000 1.074 49 M CA 1.611 56.778 55.300 -0.221 0.000 1.114 49 M CB -0.236 32.211 32.600 -0.254 0.000 1.306 49 M HN 0.185 nan 8.290 nan 0.000 0.411 50 I N -0.299 120.188 120.570 -0.139 0.000 2.233 50 I HA -0.198 3.972 4.170 0.000 0.000 0.243 50 I C 2.304 178.301 176.117 -0.201 0.000 1.093 50 I CA 0.965 62.162 61.300 -0.171 0.000 1.380 50 I CB -1.549 36.276 38.000 -0.293 0.000 1.067 50 I HN 0.334 nan 8.210 nan 0.000 0.413 51 L N 0.772 121.892 121.223 -0.172 0.000 2.189 51 L HA -0.202 4.138 4.340 0.000 0.000 0.214 51 L C 2.017 178.904 176.870 0.029 0.000 1.097 51 L CA 2.062 56.870 54.840 -0.054 0.000 0.764 51 L CB -0.912 41.151 42.059 0.006 0.000 0.900 51 L HN 0.205 nan 8.230 nan 0.000 0.436 52 T N -2.957 111.605 114.554 0.013 0.000 3.000 52 T HA 0.049 4.399 4.350 0.000 0.000 0.248 52 T C 0.591 175.344 174.700 0.088 0.000 1.034 52 T CA 0.027 62.154 62.100 0.046 0.000 1.060 52 T CB -0.403 68.473 68.868 0.015 0.000 0.983 52 T HN 0.532 nan 8.240 nan 0.000 0.482 53 H N 1.363 120.386 119.070 -0.079 0.000 3.134 53 H HA 0.129 4.685 4.556 0.000 0.000 0.326 53 H C -0.960 174.326 175.328 -0.070 0.000 1.017 53 H CA 0.023 55.988 56.048 -0.137 0.000 1.359 53 H CB 0.380 29.952 29.762 -0.317 0.000 1.300 53 H HN -0.042 nan 8.280 nan 0.000 0.596 54 V N 5.747 125.981 119.914 0.534 0.000 2.289 54 V HA -0.038 4.082 4.120 0.000 0.000 0.272 54 V C -0.014 176.292 176.094 0.353 0.000 1.026 54 V CA -0.505 61.971 62.300 0.294 0.000 0.807 54 V CB 0.876 32.801 31.823 0.170 0.000 1.044 54 V HN 0.846 nan 8.190 nan 0.000 0.443 55 D N 3.495 123.929 120.400 0.056 0.000 2.821 55 D HA 0.011 4.651 4.640 0.000 0.000 0.224 55 D C 1.448 177.870 176.300 0.205 0.000 1.071 55 D CA 0.467 54.536 54.000 0.115 0.000 1.182 55 D CB -0.050 40.698 40.800 -0.086 0.000 1.161 55 D HN 0.543 nan 8.370 nan 0.000 0.449 56 L N 0.575 121.944 121.223 0.244 0.000 2.129 56 L HA -0.207 4.133 4.340 0.000 0.000 0.212 56 L C 2.442 179.536 176.870 0.374 0.000 1.087 56 L CA 0.696 55.669 54.840 0.222 0.000 0.757 56 L CB -0.484 41.759 42.059 0.307 0.000 0.896 56 L HN 0.419 nan 8.230 nan 0.000 0.434 57 I N -0.077 120.791 120.570 0.497 0.000 2.182 57 I HA -0.398 3.772 4.170 0.000 0.000 0.248 57 I C 2.581 178.931 176.117 0.389 0.000 1.073 57 I CA 1.550 63.159 61.300 0.515 0.000 1.335 57 I CB -0.041 38.092 38.000 0.222 0.000 1.031 57 I HN 0.372 nan 8.210 nan 0.000 0.420 58 E N 1.324 121.670 120.200 0.243 0.000 2.033 58 E HA -0.266 4.084 4.350 0.000 0.000 0.199 58 E C 2.085 178.753 176.600 0.113 0.000 1.011 58 E CA 1.739 58.237 56.400 0.162 0.000 0.815 58 E CB -0.420 29.359 29.700 0.131 0.000 0.755 58 E HN 0.635 nan 8.360 nan 0.000 0.451 59 K N -0.037 120.385 120.400 0.037 0.000 2.160 59 K HA -0.145 4.175 4.320 0.000 0.000 0.206 59 K C 2.251 178.835 176.600 -0.026 0.000 1.047 59 K CA 1.065 57.304 56.287 -0.080 0.000 0.930 59 K CB -0.380 32.014 32.500 -0.177 0.000 0.720 59 K HN 0.066 nan 8.250 nan 0.000 0.450 60 F N 1.645 121.703 119.950 0.180 0.000 2.060 60 F HA -0.115 4.412 4.527 0.000 0.000 0.295 60 F C 2.395 178.364 175.800 0.282 0.000 1.120 60 F CA 1.020 59.190 58.000 0.284 0.000 1.205 60 F CB -0.888 38.205 39.000 0.154 0.000 0.986 60 F HN -0.150 nan 8.300 nan 0.000 0.470 61 L N -0.236 121.204 121.223 0.361 0.000 2.034 61 L HA -0.300 4.040 4.340 0.000 0.000 0.217 61 L C 2.133 179.098 176.870 0.159 0.000 1.077 61 L CA 1.448 56.419 54.840 0.219 0.000 0.769 61 L CB -0.654 41.495 42.059 0.151 0.000 0.890 61 L HN 0.067 nan 8.230 nan 0.000 0.435 62 R N -1.045 119.496 120.500 0.068 0.000 2.500 62 R HA -0.137 4.203 4.340 0.000 0.000 0.212 62 R C 0.849 177.016 176.300 -0.221 0.000 1.330 62 R CA 0.364 56.416 56.100 -0.081 0.000 1.262 62 R CB -0.055 30.150 30.300 -0.159 0.000 0.998 62 R HN 0.362 nan 8.270 nan 0.000 0.484 63 Y N -1.963 118.371 120.300 0.056 0.000 2.610 63 Y HA 0.210 4.760 4.550 0.000 0.000 0.234 63 Y C 1.436 177.360 175.900 0.040 0.000 1.050 63 Y CA 0.294 58.422 58.100 0.048 0.000 1.381 63 Y CB 0.288 38.788 38.460 0.067 0.000 1.187 63 Y HN 0.103 nan 8.280 nan 0.000 0.495 64 N N -1.855 116.983 118.700 0.230 0.000 2.510 64 N HA 0.138 4.879 4.740 0.000 0.000 0.295 64 N C -2.379 173.188 175.510 0.095 0.000 1.477 64 N CA 0.038 53.165 53.050 0.129 0.000 1.649 64 N CB -0.734 37.822 38.487 0.116 0.000 1.207 64 N HN 0.141 nan 8.380 nan 0.000 1.376 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.132 63.100 0.053 0.000 0.000 65 P CB 0.000 31.723 31.700 0.039 0.000 0.000