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 3i1p_1_3 DATA FIRST_RESID 1 DATA SEQUENCE PKIKTVRGAA KRFKKTGKGG FKHKHANLRH ILTKKATKRK RHLRPKAMVS DATA SEQUENCE KGDLGLVIAC LPYA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.330 177.300 0.050 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 K N 1.660 122.098 120.400 0.063 0.000 2.322 2 K HA 0.432 4.752 4.320 -0.000 0.000 0.283 2 K C 0.456 177.139 176.600 0.140 0.000 1.042 2 K CA -0.641 55.721 56.287 0.125 0.000 0.958 2 K CB 1.340 33.923 32.500 0.139 0.000 0.984 2 K HN 0.207 nan 8.250 nan 0.000 0.473 3 I N 1.988 122.696 120.570 0.230 0.000 3.173 3 I HA -0.228 3.942 4.170 -0.000 0.000 0.323 3 I C 0.556 176.758 176.117 0.142 0.000 1.194 3 I CA 0.894 62.317 61.300 0.206 0.000 1.464 3 I CB 0.033 38.186 38.000 0.254 0.000 1.295 3 I HN 0.628 nan 8.210 nan 0.000 0.556 4 K N 3.424 123.873 120.400 0.081 0.000 2.221 4 K HA 0.376 4.696 4.320 -0.000 0.000 0.258 4 K C -0.703 175.930 176.600 0.054 0.000 0.944 4 K CA -0.505 55.801 56.287 0.031 0.000 0.823 4 K CB 1.573 34.078 32.500 0.010 0.000 1.113 4 K HN 0.496 nan 8.250 nan 0.000 0.431 5 T N 1.928 116.504 114.554 0.037 0.000 2.845 5 T HA 0.135 4.485 4.350 -0.000 0.000 0.288 5 T C -0.256 174.460 174.700 0.026 0.000 0.980 5 T CA -0.633 61.499 62.100 0.052 0.000 1.071 5 T CB 1.006 69.909 68.868 0.058 0.000 0.941 5 T HN 0.230 nan 8.240 nan 0.000 0.487 6 V N 5.385 125.315 119.914 0.027 0.000 2.415 6 V HA -0.003 4.117 4.120 -0.000 0.000 0.252 6 V C 1.845 177.948 176.094 0.015 0.000 1.043 6 V CA 0.156 62.468 62.300 0.020 0.000 1.149 6 V CB -0.532 31.306 31.823 0.024 0.000 1.143 6 V HN 0.652 nan 8.190 nan 0.000 0.478 7 R N 4.230 124.732 120.500 0.004 0.000 2.159 7 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 7 R C 2.086 178.378 176.300 -0.012 0.000 1.131 7 R CA 1.659 57.756 56.100 -0.005 0.000 0.982 7 R CB -0.851 29.444 30.300 -0.010 0.000 0.868 7 R HN 0.729 nan 8.270 nan 0.000 0.453 8 G N -0.598 108.195 108.800 -0.011 0.000 2.524 8 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 8 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 8 G C 1.510 176.382 174.900 -0.046 0.000 1.239 8 G CA 1.059 46.143 45.100 -0.027 0.000 0.798 8 G HN 0.449 nan 8.290 nan 0.000 0.557 9 A N 0.995 123.819 122.820 0.006 0.000 1.986 9 A HA 0.190 4.510 4.320 -0.000 0.000 0.220 9 A C 2.712 180.317 177.584 0.034 0.000 1.171 9 A CA 2.342 54.420 52.037 0.068 0.000 0.640 9 A CB -0.728 18.448 19.000 0.293 0.000 0.811 9 A HN 0.982 nan 8.150 nan 0.000 0.451 10 A N -0.793 122.040 122.820 0.023 0.000 2.172 10 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 10 A C 1.852 179.422 177.584 -0.024 0.000 1.154 10 A CA 1.482 53.528 52.037 0.014 0.000 0.701 10 A CB -0.277 18.732 19.000 0.015 0.000 0.789 10 A HN 0.546 nan 8.150 nan 0.000 0.465 11 K N -0.733 119.623 120.400 -0.072 0.000 2.358 11 K HA 0.087 4.407 4.320 -0.000 0.000 0.197 11 K C 0.745 177.253 176.600 -0.153 0.000 1.025 11 K CA 0.047 56.283 56.287 -0.085 0.000 1.104 11 K CB 0.413 32.872 32.500 -0.068 0.000 0.855 11 K HN 0.441 nan 8.250 nan 0.000 0.531 12 R N -0.228 120.094 120.500 -0.296 0.000 2.549 12 R HA 0.216 4.556 4.340 -0.000 0.000 0.361 12 R C -0.629 175.308 176.300 -0.604 0.000 0.969 12 R CA -0.165 55.654 56.100 -0.469 0.000 1.158 12 R CB 0.154 30.075 30.300 -0.632 0.000 1.456 12 R HN -0.101 nan 8.270 nan 0.000 0.540 13 F N 1.564 121.498 119.950 -0.026 0.000 2.529 13 F HA 0.541 5.068 4.527 -0.000 0.000 0.320 13 F C 0.125 175.933 175.800 0.013 0.000 1.118 13 F CA -1.305 56.670 58.000 -0.041 0.000 0.915 13 F CB 2.170 40.994 39.000 -0.294 0.000 1.161 13 F HN -0.283 nan 8.300 nan 0.000 0.445 14 K N 4.246 124.861 120.400 0.359 0.000 2.601 14 K HA 0.304 4.624 4.320 -0.000 0.000 0.249 14 K C -0.846 175.982 176.600 0.380 0.000 0.966 14 K CA -0.471 55.990 56.287 0.290 0.000 0.827 14 K CB 2.212 34.818 32.500 0.175 0.000 1.178 14 K HN 0.813 nan 8.250 nan 0.000 0.437 15 K N 0.931 121.569 120.400 0.396 0.000 2.233 15 K HA 0.208 4.528 4.320 -0.000 0.000 0.239 15 K C 0.572 177.229 176.600 0.096 0.000 1.064 15 K CA 0.564 57.006 56.287 0.259 0.000 0.884 15 K CB 0.536 33.158 32.500 0.204 0.000 1.166 15 K HN 0.860 nan 8.250 nan 0.000 0.512 16 T N -3.749 110.803 114.554 -0.004 0.000 2.560 16 T HA 0.303 4.653 4.350 -0.000 0.000 0.208 16 T C 0.698 175.383 174.700 -0.025 0.000 0.757 16 T CA -0.288 61.808 62.100 -0.006 0.000 1.366 16 T CB 0.460 69.319 68.868 -0.014 0.000 1.689 16 T HN 0.441 nan 8.240 nan 0.000 0.447 17 G N 0.678 109.459 108.800 -0.032 0.000 3.814 17 G HA2 0.545 4.505 3.960 -0.000 0.000 0.293 17 G HA3 0.545 4.505 3.960 -0.000 0.000 0.293 17 G C -0.217 174.652 174.900 -0.050 0.000 1.243 17 G CA -0.076 45.005 45.100 -0.032 0.000 1.053 17 G HN 0.758 nan 8.290 nan 0.000 0.562 18 K N -2.345 118.006 120.400 -0.083 0.000 3.138 18 K HA 0.356 4.676 4.320 -0.000 0.000 0.309 18 K C 1.232 177.714 176.600 -0.195 0.000 1.090 18 K CA 0.147 56.370 56.287 -0.108 0.000 0.816 18 K CB -0.433 32.015 32.500 -0.087 0.000 1.476 18 K HN 0.122 nan 8.250 nan 0.000 0.380 19 G N 0.516 109.186 108.800 -0.218 0.000 2.517 19 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.222 19 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.222 19 G C 0.742 175.254 174.900 -0.647 0.000 1.109 19 G CA 0.881 45.764 45.100 -0.362 0.000 0.746 19 G HN 0.788 nan 8.290 nan 0.000 0.576 20 G N -1.296 107.260 108.800 -0.406 0.000 2.647 20 G HA2 0.258 4.218 3.960 -0.000 0.000 0.234 20 G HA3 0.258 4.218 3.960 -0.000 0.000 0.234 20 G C 0.065 174.675 174.900 -0.483 0.000 1.252 20 G CA -0.387 44.510 45.100 -0.338 0.000 0.846 20 G HN 0.215 nan 8.290 nan 0.000 0.589 21 F N -0.675 119.314 119.950 0.065 0.000 2.798 21 F HA 0.325 4.852 4.527 0.000 0.000 0.328 21 F C 1.068 176.986 175.800 0.195 0.000 1.098 21 F CA -0.549 57.522 58.000 0.119 0.000 1.172 21 F CB 0.554 39.600 39.000 0.077 0.000 1.072 21 F HN 0.395 nan 8.300 nan 0.000 0.555 22 K N 2.369 122.943 120.400 0.290 0.000 5.387 22 K HA -0.251 4.069 4.320 -0.000 0.000 0.360 22 K C -0.134 176.597 176.600 0.218 0.000 0.847 22 K CA 0.444 56.833 56.287 0.170 0.000 1.065 22 K CB -0.853 31.709 32.500 0.103 0.000 1.922 22 K HN 0.674 nan 8.250 nan 0.000 0.376 23 H N 0.052 119.269 119.070 0.246 0.000 2.816 23 H HA 0.506 5.062 4.556 -0.000 0.000 0.250 23 H C 0.669 176.072 175.328 0.125 0.000 1.562 23 H CA -0.719 55.447 56.048 0.197 0.000 1.630 23 H CB 0.518 30.440 29.762 0.268 0.000 1.618 23 H HN 0.149 nan 8.280 nan 0.000 0.912 24 K N -0.960 119.590 120.400 0.250 0.000 2.580 24 K HA 0.303 4.623 4.320 -0.000 0.000 0.287 24 K C -0.618 176.173 176.600 0.319 0.000 1.005 24 K CA -0.646 55.759 56.287 0.198 0.000 1.200 24 K CB 0.494 33.065 32.500 0.117 0.000 1.568 24 K HN 0.700 nan 8.250 nan 0.000 0.685 25 H N -0.430 118.713 119.070 0.122 0.000 3.018 25 H HA 0.282 4.838 4.556 -0.000 0.000 0.334 25 H C -0.764 174.616 175.328 0.087 0.000 0.983 25 H CA -0.548 55.577 56.048 0.128 0.000 1.363 25 H CB 1.814 31.624 29.762 0.081 0.000 1.668 25 H HN 0.696 nan 8.280 nan 0.000 0.513 26 A N 2.626 125.513 122.820 0.112 0.000 2.433 26 A HA 0.033 4.353 4.320 -0.000 0.000 0.250 26 A C 0.932 178.581 177.584 0.109 0.000 1.113 26 A CA 0.363 52.450 52.037 0.083 0.000 0.794 26 A CB -0.011 19.015 19.000 0.044 0.000 1.067 26 A HN 1.075 nan 8.150 nan 0.000 0.510 27 N N -1.785 116.970 118.700 0.091 0.000 2.814 27 N HA -0.130 4.610 4.740 -0.000 0.000 0.247 27 N C -0.907 174.658 175.510 0.091 0.000 1.089 27 N CA 0.773 53.879 53.050 0.093 0.000 0.682 27 N CB -0.770 37.771 38.487 0.091 0.000 0.970 27 N HN 0.695 nan 8.380 nan 0.000 0.554 28 L N 0.916 122.186 121.223 0.079 0.000 2.408 28 L HA 0.230 4.570 4.340 -0.000 0.000 0.260 28 L C 0.279 177.160 176.870 0.018 0.000 1.305 28 L CA -0.162 54.711 54.840 0.055 0.000 0.850 28 L CB 0.232 42.328 42.059 0.060 0.000 1.004 28 L HN 0.459 nan 8.230 nan 0.000 0.506 29 R N -1.953 118.547 120.500 0.001 0.000 2.124 29 R HA 0.147 4.487 4.340 -0.000 0.000 0.075 29 R C -0.184 176.032 176.300 -0.140 0.000 0.611 29 R CA -0.314 55.736 56.100 -0.083 0.000 1.541 29 R CB -0.079 30.134 30.300 -0.145 0.000 1.060 29 R HN 0.471 nan 8.270 nan 0.000 0.508 30 H N 0.963 120.039 119.070 0.011 0.000 4.983 30 H HA 0.513 5.069 4.556 0.000 0.000 0.113 30 H C 0.001 175.334 175.328 0.009 0.000 1.343 30 H CA -0.177 55.877 56.048 0.009 0.000 0.892 30 H CB 0.514 30.282 29.762 0.009 0.000 1.645 30 H HN -0.145 nan 8.280 nan 0.000 0.259 31 I N 2.806 123.499 120.570 0.206 0.000 2.517 31 I HA -0.034 4.136 4.170 -0.000 0.000 0.285 31 I C -0.145 176.018 176.117 0.076 0.000 1.106 31 I CA 0.819 62.176 61.300 0.095 0.000 1.402 31 I CB 0.510 38.542 38.000 0.053 0.000 1.399 31 I HN 0.355 nan 8.210 nan 0.000 0.535 32 L N 4.739 125.994 121.223 0.054 0.000 3.410 32 L HA 0.077 4.417 4.340 -0.000 0.000 0.309 32 L C 1.601 178.489 176.870 0.030 0.000 1.254 32 L CA 0.086 54.950 54.840 0.041 0.000 1.048 32 L CB 0.554 42.633 42.059 0.035 0.000 1.442 32 L HN 0.654 nan 8.230 nan 0.000 0.615 33 T N 0.761 115.332 114.554 0.028 0.000 2.809 33 T HA -0.110 4.240 4.350 -0.000 0.000 0.260 33 T C 1.805 176.517 174.700 0.019 0.000 1.039 33 T CA 1.894 64.006 62.100 0.021 0.000 1.141 33 T CB 0.194 69.074 68.868 0.019 0.000 0.869 33 T HN 0.457 nan 8.240 nan 0.000 0.437 34 K N 0.615 121.027 120.400 0.020 0.000 2.296 34 K HA 0.099 4.419 4.320 -0.000 0.000 0.200 34 K C 0.695 177.307 176.600 0.020 0.000 1.048 34 K CA 0.451 56.748 56.287 0.018 0.000 0.966 34 K CB -0.001 32.508 32.500 0.016 0.000 0.754 34 K HN 0.117 nan 8.250 nan 0.000 0.466 35 K N 2.042 122.457 120.400 0.025 0.000 2.447 35 K HA 0.116 4.436 4.320 -0.000 0.000 0.281 35 K C 0.026 176.642 176.600 0.026 0.000 1.031 35 K CA 0.195 56.499 56.287 0.028 0.000 1.019 35 K CB 0.777 33.297 32.500 0.034 0.000 0.918 35 K HN 0.274 nan 8.250 nan 0.000 0.476 36 A N 2.706 125.542 122.820 0.027 0.000 2.462 36 A HA 0.060 4.380 4.320 -0.000 0.000 0.243 36 A C 1.672 179.275 177.584 0.031 0.000 1.076 36 A CA 0.079 52.132 52.037 0.026 0.000 0.773 36 A CB 0.116 19.131 19.000 0.026 0.000 1.010 36 A HN 0.838 nan 8.150 nan 0.000 0.493 37 T N 0.593 115.163 114.554 0.026 0.000 2.665 37 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 37 T C 1.771 176.494 174.700 0.038 0.000 1.035 37 T CA 1.732 63.846 62.100 0.024 0.000 1.151 37 T CB -0.398 68.479 68.868 0.016 0.000 0.862 37 T HN 0.761 nan 8.240 nan 0.000 0.438 38 K N 1.521 121.954 120.400 0.055 0.000 1.977 38 K HA -0.242 4.078 4.320 -0.000 0.000 0.218 38 K C 2.667 179.361 176.600 0.156 0.000 1.051 38 K CA 1.833 58.185 56.287 0.108 0.000 0.953 38 K CB -0.468 32.090 32.500 0.097 0.000 0.727 38 K HN 0.362 nan 8.250 nan 0.000 0.445 39 R N 0.766 121.326 120.500 0.100 0.000 2.174 39 R HA -0.192 4.148 4.340 -0.000 0.000 0.253 39 R C 1.936 178.290 176.300 0.089 0.000 1.165 39 R CA 2.167 58.317 56.100 0.082 0.000 0.984 39 R CB -0.004 30.324 30.300 0.046 0.000 0.873 39 R HN 0.305 nan 8.270 nan 0.000 0.456 40 K N -0.744 119.695 120.400 0.065 0.000 2.166 40 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 40 K C 2.110 178.717 176.600 0.012 0.000 1.052 40 K CA 0.192 56.501 56.287 0.037 0.000 0.969 40 K CB -0.092 32.422 32.500 0.024 0.000 0.761 40 K HN 0.006 nan 8.250 nan 0.000 0.459 41 R N 1.050 121.553 120.500 0.004 0.000 2.241 41 R HA -0.116 4.224 4.340 -0.000 0.000 0.224 41 R C 0.831 177.041 176.300 -0.149 0.000 1.101 41 R CA 1.522 57.579 56.100 -0.073 0.000 0.995 41 R CB -0.137 30.108 30.300 -0.092 0.000 0.870 41 R HN 0.370 nan 8.270 nan 0.000 0.463 42 H N -1.444 117.593 119.070 -0.056 0.000 2.563 42 H HA 0.084 4.640 4.556 -0.000 0.000 0.264 42 H C 0.761 175.992 175.328 -0.162 0.000 0.957 42 H CA 0.316 56.317 56.048 -0.078 0.000 1.173 42 H CB 0.555 30.291 29.762 -0.043 0.000 1.420 42 H HN -0.004 nan 8.280 nan 0.000 0.551 43 L N -0.146 121.038 121.223 -0.065 0.000 2.607 43 L HA 0.155 4.495 4.340 -0.000 0.000 0.228 43 L C 1.830 178.556 176.870 -0.239 0.000 1.123 43 L CA 0.742 55.450 54.840 -0.220 0.000 0.890 43 L CB -0.036 42.001 42.059 -0.036 0.000 1.103 43 L HN 0.115 nan 8.230 nan 0.000 0.468 44 R N 0.164 120.568 120.500 -0.160 0.000 2.057 44 R HA 0.096 4.436 4.340 -0.000 0.000 0.224 44 R C -1.161 175.066 176.300 -0.123 0.000 1.136 44 R CA 0.143 56.176 56.100 -0.112 0.000 0.968 44 R CB -1.216 29.038 30.300 -0.078 0.000 0.863 44 R HN 0.273 nan 8.270 nan 0.000 0.433 45 P HA -0.005 nan 4.420 nan 0.000 0.267 45 P C -1.355 175.876 177.300 -0.115 0.000 1.200 45 P CA 0.421 63.458 63.100 -0.105 0.000 0.772 45 P CB 0.574 32.218 31.700 -0.094 0.000 0.855 46 K N 0.680 121.056 120.400 -0.039 0.000 2.358 46 K HA 0.765 5.085 4.320 -0.000 0.000 0.260 46 K C -0.539 176.042 176.600 -0.033 0.000 0.956 46 K CA -0.818 55.471 56.287 0.002 0.000 0.834 46 K CB 1.882 34.388 32.500 0.011 0.000 1.102 46 K HN 0.423 nan 8.250 nan 0.000 0.431 47 A N 3.627 126.405 122.820 -0.070 0.000 2.452 47 A HA 0.823 5.143 4.320 -0.000 0.000 0.285 47 A C -0.139 177.306 177.584 -0.231 0.000 1.209 47 A CA -1.013 50.975 52.037 -0.081 0.000 0.940 47 A CB 0.538 19.556 19.000 0.030 0.000 1.440 47 A HN 0.879 nan 8.150 nan 0.000 0.480 48 M N -0.006 119.594 119.600 -0.001 0.000 2.753 48 M HA 0.645 5.125 4.480 -0.000 0.000 0.299 48 M C 0.227 176.757 176.300 0.383 0.000 1.219 48 M CA -0.678 54.747 55.300 0.210 0.000 0.900 48 M CB 0.320 33.004 32.600 0.140 0.000 1.628 48 M HN 0.919 nan 8.290 nan 0.000 0.502 49 V N 0.708 120.856 119.914 0.390 0.000 3.319 49 V HA 0.537 4.657 4.120 -0.000 0.000 0.303 49 V C 0.075 176.230 176.094 0.101 0.000 1.094 49 V CA -0.155 62.256 62.300 0.185 0.000 1.106 49 V CB 0.874 32.731 31.823 0.057 0.000 1.099 49 V HN 1.024 nan 8.190 nan 0.000 0.476 50 S N 0.763 116.494 115.700 0.052 0.000 2.542 50 S HA 0.532 5.002 4.470 -0.000 0.000 0.245 50 S C 0.029 174.635 174.600 0.009 0.000 1.325 50 S CA -0.164 58.056 58.200 0.033 0.000 1.176 50 S CB 0.942 64.166 63.200 0.040 0.000 1.045 50 S HN 1.219 nan 8.310 nan 0.000 0.481 51 K N 2.677 123.077 120.400 -0.001 0.000 9.946 51 K HA -0.322 3.998 4.320 -0.000 0.000 0.466 51 K C 1.776 178.371 176.600 -0.009 0.000 0.475 51 K CA 2.530 58.812 56.287 -0.008 0.000 1.661 51 K CB -1.876 30.620 32.500 -0.006 0.000 0.801 51 K HN 0.785 nan 8.250 nan 0.000 1.159 52 G N 0.083 108.879 108.800 -0.006 0.000 2.624 52 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.221 52 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.221 52 G C 1.077 175.969 174.900 -0.014 0.000 1.169 52 G CA 1.898 46.992 45.100 -0.008 0.000 0.771 52 G HN 0.661 nan 8.290 nan 0.000 0.598 53 D N -0.001 120.388 120.400 -0.018 0.000 2.234 53 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 53 D C 2.400 178.675 176.300 -0.042 0.000 0.962 53 D CA 0.372 54.351 54.000 -0.034 0.000 0.855 53 D CB -0.318 40.455 40.800 -0.044 0.000 0.951 53 D HN 0.267 nan 8.370 nan 0.000 0.500 54 L N 1.634 122.845 121.223 -0.020 0.000 1.997 54 L HA -0.127 4.213 4.340 -0.000 0.000 0.216 54 L C 2.238 179.114 176.870 0.010 0.000 1.074 54 L CA 2.358 57.200 54.840 0.003 0.000 0.763 54 L CB -1.084 40.971 42.059 -0.007 0.000 0.890 54 L HN 0.088 nan 8.230 nan 0.000 0.434 55 G N -1.136 107.662 108.800 -0.003 0.000 2.501 55 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 55 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 55 G C 1.362 176.256 174.900 -0.009 0.000 1.114 55 G CA 1.024 46.123 45.100 -0.002 0.000 0.757 55 G HN 0.366 nan 8.290 nan 0.000 0.559 56 L N 0.203 121.410 121.223 -0.027 0.000 2.013 56 L HA 0.078 4.418 4.340 -0.000 0.000 0.204 56 L C 3.055 179.885 176.870 -0.066 0.000 1.081 56 L CA 0.806 55.622 54.840 -0.040 0.000 0.751 56 L CB -1.140 40.891 42.059 -0.046 0.000 0.901 56 L HN 0.051 nan 8.230 nan 0.000 0.440 57 V N 0.086 119.916 119.914 -0.139 0.000 2.453 57 V HA -0.307 3.813 4.120 -0.000 0.000 0.252 57 V C 2.406 178.396 176.094 -0.174 0.000 1.068 57 V CA 1.676 63.813 62.300 -0.272 0.000 1.070 57 V CB -0.553 30.858 31.823 -0.685 0.000 0.664 57 V HN 0.374 nan 8.190 nan 0.000 0.461 58 I N 0.258 120.826 120.570 -0.002 0.000 2.567 58 I HA -0.214 3.956 4.170 -0.000 0.000 0.257 58 I C 2.335 178.467 176.117 0.025 0.000 1.184 58 I CA 1.377 62.732 61.300 0.092 0.000 1.451 58 I CB -0.395 37.678 38.000 0.123 0.000 1.089 58 I HN 0.335 nan 8.210 nan 0.000 0.441 59 A N -0.917 121.899 122.820 -0.006 0.000 2.169 59 A HA -0.038 4.282 4.320 -0.000 0.000 0.210 59 A C 2.282 179.861 177.584 -0.008 0.000 1.168 59 A CA 0.211 52.246 52.037 -0.004 0.000 0.813 59 A CB -0.621 18.377 19.000 -0.004 0.000 0.861 59 A HN 0.454 nan 8.150 nan 0.000 0.481 60 C N -0.715 118.565 119.300 -0.034 0.000 2.440 60 C HA 0.065 4.525 4.460 -0.000 0.000 0.278 60 C C 0.836 175.819 174.990 -0.011 0.000 1.295 60 C CA 1.062 60.064 59.018 -0.026 0.000 1.738 60 C CB -1.074 26.636 27.740 -0.050 0.000 1.987 60 C HN 0.645 nan 8.230 nan 0.000 0.492 61 L N -3.297 117.907 121.223 -0.031 0.000 2.551 61 L HA 0.432 4.772 4.340 -0.000 0.000 0.248 61 L C -2.131 174.766 176.870 0.045 0.000 1.509 61 L CA -1.406 53.438 54.840 0.006 0.000 0.842 61 L CB -0.646 41.386 42.059 -0.046 0.000 1.087 61 L HN -0.179 nan 8.230 nan 0.000 0.512 62 P HA -0.177 nan 4.420 nan 0.000 0.214 62 P C 1.163 178.454 177.300 -0.014 0.000 1.163 62 P CA 1.755 64.858 63.100 0.004 0.000 0.889 62 P CB 0.086 31.770 31.700 -0.027 0.000 0.790 63 Y N -0.053 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