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 3df4_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 0.000 177.333 177.300 0.054 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 K N 1.208 121.646 120.400 0.064 0.000 2.412 2 K HA 0.316 4.636 4.320 -0.000 0.000 0.281 2 K C 0.676 177.364 176.600 0.147 0.000 1.027 2 K CA -0.406 55.956 56.287 0.125 0.000 0.989 2 K CB 0.757 33.300 32.500 0.071 0.000 0.935 2 K HN 0.334 nan 8.250 nan 0.000 0.475 3 I N 3.342 124.064 120.570 0.253 0.000 2.872 3 I HA -0.104 4.066 4.170 -0.000 0.000 0.291 3 I C 0.776 177.041 176.117 0.247 0.000 1.216 3 I CA 0.672 62.105 61.300 0.223 0.000 1.424 3 I CB 0.308 38.411 38.000 0.171 0.000 1.351 3 I HN 0.311 nan 8.210 nan 0.000 0.592 4 K N 4.479 124.956 120.400 0.128 0.000 2.234 4 K HA 0.244 4.564 4.320 -0.000 0.000 0.277 4 K C -0.146 176.509 176.600 0.092 0.000 1.038 4 K CA -0.467 55.868 56.287 0.080 0.000 0.888 4 K CB 1.337 33.859 32.500 0.035 0.000 1.091 4 K HN 0.641 nan 8.250 nan 0.000 0.467 5 T N -1.239 113.373 114.554 0.098 0.000 2.794 5 T HA 0.124 4.474 4.350 -0.000 0.000 0.296 5 T C 0.536 175.256 174.700 0.034 0.000 0.949 5 T CA -0.816 61.337 62.100 0.088 0.000 1.101 5 T CB 0.536 69.474 68.868 0.115 0.000 0.905 5 T HN 0.179 nan 8.240 nan 0.000 0.516 6 V N 5.584 125.505 119.914 0.011 0.000 2.450 6 V HA 0.004 4.124 4.120 -0.000 0.000 0.264 6 V C 1.964 178.063 176.094 0.009 0.000 0.996 6 V CA -0.114 62.186 62.300 -0.001 0.000 1.138 6 V CB -1.129 30.679 31.823 -0.025 0.000 1.051 6 V HN 0.831 nan 8.190 nan 0.000 0.470 7 R N 4.507 125.016 120.500 0.014 0.000 2.112 7 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 7 R C 2.333 178.650 176.300 0.028 0.000 1.137 7 R CA 2.085 58.196 56.100 0.019 0.000 0.944 7 R CB -1.164 29.143 30.300 0.012 0.000 0.857 7 R HN 0.772 nan 8.270 nan 0.000 0.435 8 G N -0.648 108.166 108.800 0.024 0.000 2.469 8 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 8 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 8 G C 1.495 176.431 174.900 0.061 0.000 1.150 8 G CA 1.109 46.229 45.100 0.033 0.000 0.763 8 G HN 0.501 nan 8.290 nan 0.000 0.561 9 A N 0.805 123.663 122.820 0.062 0.000 2.014 9 A HA 0.423 4.743 4.320 -0.000 0.000 0.218 9 A C 2.634 180.330 177.584 0.187 0.000 1.163 9 A CA 1.805 53.914 52.037 0.120 0.000 0.652 9 A CB -0.459 18.528 19.000 -0.021 0.000 0.808 9 A HN 0.808 nan 8.150 nan 0.000 0.449 10 A N -0.354 122.524 122.820 0.097 0.000 2.209 10 A HA 0.040 4.360 4.320 -0.000 0.000 0.212 10 A C 1.462 179.113 177.584 0.112 0.000 1.158 10 A CA 0.901 53.001 52.037 0.105 0.000 0.742 10 A CB -0.265 18.774 19.000 0.064 0.000 0.790 10 A HN 0.499 nan 8.150 nan 0.000 0.472 11 K N -0.693 119.764 120.400 0.095 0.000 2.576 11 K HA 0.287 4.607 4.320 -0.000 0.000 0.209 11 K C 0.325 176.938 176.600 0.021 0.000 1.049 11 K CA -0.042 56.277 56.287 0.053 0.000 1.140 11 K CB 0.430 32.950 32.500 0.032 0.000 0.871 11 K HN 0.340 nan 8.250 nan 0.000 0.479 12 R N -0.783 119.732 120.500 0.026 0.000 2.580 12 R HA 0.224 4.564 4.340 -0.000 0.000 0.285 12 R C -0.505 175.518 176.300 -0.462 0.000 0.947 12 R CA -0.102 55.870 56.100 -0.213 0.000 1.102 12 R CB 0.604 30.721 30.300 -0.305 0.000 1.696 12 R HN -0.050 nan 8.270 nan 0.000 0.506 13 F N 0.707 120.671 119.950 0.024 0.000 2.611 13 F HA 0.524 5.051 4.527 -0.000 0.000 0.324 13 F C -0.069 175.808 175.800 0.128 0.000 1.061 13 F CA -0.985 57.060 58.000 0.075 0.000 0.954 13 F CB 1.814 40.779 39.000 -0.058 0.000 1.301 13 F HN -0.393 nan 8.300 nan 0.000 0.482 14 K N 2.915 123.561 120.400 0.410 0.000 2.793 14 K HA 0.118 4.438 4.320 -0.000 0.000 0.269 14 K C -1.069 175.706 176.600 0.291 0.000 1.124 14 K CA -0.516 55.946 56.287 0.291 0.000 1.074 14 K CB 1.219 33.811 32.500 0.154 0.000 1.322 14 K HN 0.783 nan 8.250 nan 0.000 0.532 15 K N 2.351 122.971 120.400 0.366 0.000 2.578 15 K HA -0.116 4.204 4.320 -0.000 0.000 0.279 15 K C 0.401 176.980 176.600 -0.036 0.000 0.983 15 K CA 1.238 57.536 56.287 0.018 0.000 1.078 15 K CB 0.422 32.930 32.500 0.014 0.000 0.852 15 K HN 0.754 nan 8.250 nan 0.000 0.490 16 T N 0.211 114.684 114.554 -0.134 0.000 2.849 16 T HA 0.311 4.661 4.350 -0.000 0.000 0.272 16 T C 1.405 176.054 174.700 -0.085 0.000 1.046 16 T CA -0.133 61.922 62.100 -0.076 0.000 0.983 16 T CB 0.769 69.596 68.868 -0.068 0.000 1.721 16 T HN 0.504 nan 8.240 nan 0.000 0.594 17 G N 0.320 109.082 108.800 -0.063 0.000 2.740 17 G HA2 0.268 4.228 3.960 -0.000 0.000 0.208 17 G HA3 0.268 4.228 3.960 -0.000 0.000 0.208 17 G C 0.316 175.173 174.900 -0.072 0.000 1.148 17 G CA 0.907 45.974 45.100 -0.055 0.000 0.795 17 G HN 1.110 nan 8.290 nan 0.000 0.526 18 K N -4.499 115.833 120.400 -0.112 0.000 2.410 18 K HA 0.519 4.839 4.320 -0.000 0.000 0.261 18 K C 1.459 177.918 176.600 -0.235 0.000 0.847 18 K CA -0.169 56.040 56.287 -0.131 0.000 0.673 18 K CB -0.387 32.056 32.500 -0.095 0.000 1.377 18 K HN -0.065 nan 8.250 nan 0.000 0.330 19 G N 0.633 109.300 108.800 -0.223 0.000 2.599 19 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 19 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 19 G C 0.851 175.350 174.900 -0.668 0.000 1.193 19 G CA 1.023 45.920 45.100 -0.338 0.000 0.778 19 G HN 0.783 nan 8.290 nan 0.000 0.589 20 G N -1.117 107.463 108.800 -0.367 0.000 2.707 20 G HA2 0.199 4.159 3.960 -0.000 0.000 0.231 20 G HA3 0.199 4.159 3.960 -0.000 0.000 0.231 20 G C 0.136 174.738 174.900 -0.498 0.000 1.246 20 G CA 0.006 44.943 45.100 -0.271 0.000 0.852 20 G HN 0.231 nan 8.290 nan 0.000 0.584 21 F N -0.085 119.943 119.950 0.129 0.000 2.789 21 F HA 0.355 4.882 4.527 0.000 0.000 0.320 21 F C 0.913 176.808 175.800 0.158 0.000 1.079 21 F CA 0.080 58.184 58.000 0.173 0.000 1.205 21 F CB 0.029 39.205 39.000 0.293 0.000 1.046 21 F HN 0.597 nan 8.300 nan 0.000 0.586 22 K N 0.713 121.285 120.400 0.287 0.000 1.209 22 K HA -0.226 4.094 4.320 -0.000 0.000 0.662 22 K C -0.731 175.920 176.600 0.086 0.000 2.557 22 K CA 1.335 57.674 56.287 0.086 0.000 1.862 22 K CB -0.369 32.137 32.500 0.009 0.000 2.770 22 K HN 0.673 nan 8.250 nan 0.000 0.198 23 H N -1.341 117.654 119.070 -0.126 0.000 2.849 23 H HA 0.545 5.101 4.556 -0.000 0.000 0.271 23 H C -1.660 173.509 175.328 -0.264 0.000 1.461 23 H CA -1.169 54.727 56.048 -0.253 0.000 1.146 23 H CB 0.604 30.090 29.762 -0.460 0.000 1.834 23 H HN 0.386 nan 8.280 nan 0.000 0.555 24 K N 0.940 121.349 120.400 0.015 0.000 2.143 24 K HA 0.238 4.558 4.320 -0.000 0.000 0.272 24 K C -0.669 175.990 176.600 0.099 0.000 1.001 24 K CA -0.553 55.724 56.287 -0.017 0.000 0.915 24 K CB 0.568 33.064 32.500 -0.006 0.000 1.047 24 K HN 0.667 nan 8.250 nan 0.000 0.458 25 H N 0.663 119.789 119.070 0.093 0.000 2.615 25 H HA 0.165 4.721 4.556 -0.000 0.000 0.363 25 H C 0.283 175.656 175.328 0.074 0.000 1.148 25 H CA -0.012 56.102 56.048 0.109 0.000 1.401 25 H CB 1.336 31.132 29.762 0.056 0.000 1.461 25 H HN 0.703 nan 8.280 nan 0.000 0.588 26 A N 1.853 124.808 122.820 0.225 0.000 2.275 26 A HA 0.129 4.449 4.320 -0.000 0.000 0.282 26 A C 0.076 177.720 177.584 0.100 0.000 1.275 26 A CA -0.326 51.782 52.037 0.118 0.000 0.842 26 A CB -0.274 18.777 19.000 0.086 0.000 1.280 26 A HN 0.945 nan 8.150 nan 0.000 0.508 27 N N -2.223 116.519 118.700 0.070 0.000 2.666 27 N HA -0.087 4.653 4.740 -0.000 0.000 0.274 27 N C -0.676 174.869 175.510 0.058 0.000 1.043 27 N CA 1.038 54.122 53.050 0.057 0.000 0.782 27 N CB -0.895 37.614 38.487 0.037 0.000 0.912 27 N HN 0.683 nan 8.380 nan 0.000 0.556 28 L N -0.925 120.338 121.223 0.067 0.000 3.584 28 L HA 0.259 4.599 4.340 -0.000 0.000 0.354 28 L C 0.725 177.626 176.870 0.051 0.000 1.345 28 L CA 0.024 54.899 54.840 0.058 0.000 0.970 28 L CB 0.314 42.414 42.059 0.069 0.000 1.374 28 L HN 0.520 nan 8.230 nan 0.000 0.612 29 R N -2.842 117.694 120.500 0.061 0.000 2.658 29 R HA 0.286 4.626 4.340 -0.000 0.000 0.223 29 R C -0.047 176.283 176.300 0.050 0.000 0.985 29 R CA -0.380 55.742 56.100 0.038 0.000 1.290 29 R CB 0.301 30.613 30.300 0.020 0.000 1.723 29 R HN 0.340 nan 8.270 nan 0.000 0.527 30 H N 2.864 121.940 119.070 0.009 0.000 2.539 30 H HA 0.453 5.009 4.556 -0.000 0.000 0.332 30 H C -0.221 175.111 175.328 0.005 0.000 1.031 30 H CA -0.470 55.581 56.048 0.006 0.000 1.206 30 H CB 1.245 31.011 29.762 0.006 0.000 1.446 30 H HN 0.263 nan 8.280 nan 0.000 0.496 31 I N 2.881 123.598 120.570 0.245 0.000 8.816 31 I HA -0.327 3.843 4.170 -0.000 0.000 0.126 31 I C -1.332 174.825 176.117 0.067 0.000 1.837 31 I CA 0.855 62.225 61.300 0.117 0.000 2.079 31 I CB -0.462 37.570 38.000 0.054 0.000 3.855 31 I HN 0.795 nan 8.210 nan 0.000 0.182 32 L N 3.532 124.781 121.223 0.044 0.000 3.337 32 L HA 0.061 4.401 4.340 -0.000 0.000 0.313 32 L C 1.806 178.684 176.870 0.014 0.000 1.071 32 L CA 0.624 55.480 54.840 0.027 0.000 1.192 32 L CB -0.297 41.778 42.059 0.026 0.000 1.895 32 L HN 0.853 nan 8.230 nan 0.000 0.596 33 T N 1.453 116.016 114.554 0.015 0.000 2.778 33 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 33 T C 1.440 176.142 174.700 0.003 0.000 1.050 33 T CA 2.120 64.224 62.100 0.008 0.000 1.137 33 T CB -0.044 68.829 68.868 0.009 0.000 0.860 33 T HN 0.441 nan 8.240 nan 0.000 0.468 34 K N 0.144 120.546 120.400 0.004 0.000 2.417 34 K HA 0.239 4.559 4.320 -0.000 0.000 0.196 34 K C 0.341 176.938 176.600 -0.005 0.000 1.023 34 K CA -0.061 56.225 56.287 -0.001 0.000 1.122 34 K CB 0.370 32.869 32.500 -0.001 0.000 0.850 34 K HN 0.150 nan 8.250 nan 0.000 0.521 35 K N 1.429 121.826 120.400 -0.004 0.000 2.182 35 K HA 0.416 4.736 4.320 -0.000 0.000 0.262 35 K C -0.584 176.005 176.600 -0.018 0.000 0.957 35 K CA -0.798 55.483 56.287 -0.010 0.000 0.842 35 K CB 1.798 34.296 32.500 -0.004 0.000 1.099 35 K HN 0.131 nan 8.250 nan 0.000 0.438 36 A N 1.815 124.618 122.820 -0.028 0.000 2.548 36 A HA -0.015 4.305 4.320 -0.000 0.000 0.247 36 A C 1.509 179.064 177.584 -0.048 0.000 1.067 36 A CA 0.269 52.281 52.037 -0.041 0.000 0.757 36 A CB -0.223 18.744 19.000 -0.055 0.000 0.996 36 A HN 0.948 nan 8.150 nan 0.000 0.504 37 T N 1.235 115.763 114.554 -0.043 0.000 2.699 37 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 37 T C 1.745 176.404 174.700 -0.067 0.000 1.036 37 T CA 1.813 63.889 62.100 -0.041 0.000 1.147 37 T CB -0.366 68.483 68.868 -0.032 0.000 0.862 37 T HN 0.777 nan 8.240 nan 0.000 0.446 38 K N 1.297 121.633 120.400 -0.107 0.000 2.009 38 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 38 K C 2.717 179.156 176.600 -0.269 0.000 1.049 38 K CA 1.368 57.531 56.287 -0.206 0.000 0.929 38 K CB -0.355 32.005 32.500 -0.232 0.000 0.714 38 K HN 0.392 nan 8.250 nan 0.000 0.440 39 R N 0.951 121.341 120.500 -0.184 0.000 2.112 39 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 39 R C 2.079 178.337 176.300 -0.070 0.000 1.137 39 R CA 2.494 58.517 56.100 -0.129 0.000 0.944 39 R CB -0.134 30.122 30.300 -0.075 0.000 0.857 39 R HN 0.266 nan 8.270 nan 0.000 0.435 40 K N -0.143 120.229 120.400 -0.046 0.000 2.057 40 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 40 K C 2.262 178.872 176.600 0.016 0.000 1.050 40 K CA 1.239 57.520 56.287 -0.009 0.000 0.935 40 K CB -0.338 32.161 32.500 -0.002 0.000 0.715 40 K HN 0.187 nan 8.250 nan 0.000 0.439 41 R N 0.920 121.422 120.500 0.004 0.000 2.261 41 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 41 R C 1.454 177.851 176.300 0.161 0.000 1.141 41 R CA 1.440 57.571 56.100 0.051 0.000 1.001 41 R CB -0.096 30.216 30.300 0.019 0.000 0.866 41 R HN 0.487 nan 8.270 nan 0.000 0.468 42 H N -1.270 117.775 119.070 -0.041 0.000 2.582 42 H HA 0.090 4.646 4.556 0.000 0.000 0.269 42 H C 1.496 176.755 175.328 -0.116 0.000 0.962 42 H CA 0.248 56.257 56.048 -0.065 0.000 1.230 42 H CB 0.477 30.190 29.762 -0.083 0.000 1.445 42 H HN 0.157 nan 8.280 nan 0.000 0.528 43 L N 0.207 121.430 121.223 0.001 0.000 2.591 43 L HA 0.062 4.402 4.340 -0.000 0.000 0.228 43 L C 2.353 179.307 176.870 0.140 0.000 1.133 43 L CA 0.173 54.962 54.840 -0.086 0.000 0.880 43 L CB 0.035 42.057 42.059 -0.062 0.000 1.033 43 L HN 0.130 nan 8.230 nan 0.000 0.450 44 R N 0.816 121.380 120.500 0.106 0.000 2.062 44 R HA 0.010 4.350 4.340 -0.000 0.000 0.229 44 R C -1.183 175.177 176.300 0.100 0.000 1.128 44 R CA 0.377 56.534 56.100 0.094 0.000 0.960 44 R CB -0.837 29.500 30.300 0.062 0.000 0.855 44 R HN 0.220 nan 8.270 nan 0.000 0.432 45 P HA 0.027 nan 4.420 nan 0.000 0.272 45 P C -1.216 176.109 177.300 0.041 0.000 1.240 45 P CA 0.260 63.396 63.100 0.060 0.000 0.791 45 P CB 0.557 32.280 31.700 0.038 0.000 0.978 46 K N 0.385 120.752 120.400 -0.056 0.000 2.174 46 K HA 0.636 4.956 4.320 -0.000 0.000 0.275 46 K C 0.159 176.606 176.600 -0.255 0.000 1.015 46 K CA -0.508 55.666 56.287 -0.188 0.000 0.933 46 K CB 0.955 33.375 32.500 -0.133 0.000 1.025 46 K HN 0.592 nan 8.250 nan 0.000 0.463 47 A N 2.928 125.423 122.820 -0.542 0.000 2.387 47 A HA 0.730 5.050 4.320 -0.000 0.000 0.303 47 A C -0.363 176.978 177.584 -0.405 0.000 1.145 47 A CA -0.836 50.935 52.037 -0.444 0.000 0.801 47 A CB 0.970 19.657 19.000 -0.520 0.000 1.342 47 A HN 0.575 nan 8.150 nan 0.000 0.440 48 M N 0.652 120.159 119.600 -0.155 0.000 2.371 48 M HA 0.342 4.822 4.480 -0.000 0.000 0.301 48 M C -0.021 176.356 176.300 0.128 0.000 1.173 48 M CA -0.664 54.634 55.300 -0.004 0.000 1.020 48 M CB 1.006 33.618 32.600 0.020 0.000 1.490 48 M HN 0.375 nan 8.290 nan 0.000 0.485 49 V N 1.660 121.724 119.914 0.250 0.000 2.637 49 V HA 0.036 4.156 4.120 -0.000 0.000 0.296 49 V C 1.333 177.546 176.094 0.199 0.000 1.046 49 V CA -0.035 62.456 62.300 0.318 0.000 1.066 49 V CB 0.727 32.792 31.823 0.403 0.000 0.968 49 V HN 1.060 nan 8.190 nan 0.000 0.483 50 S N 2.344 118.152 115.700 0.181 0.000 2.626 50 S HA -0.166 4.304 4.470 -0.000 0.000 0.245 50 S C 1.382 176.039 174.600 0.096 0.000 0.973 50 S CA 0.680 58.954 58.200 0.123 0.000 0.959 50 S CB -0.582 62.685 63.200 0.112 0.000 0.762 50 S HN 0.871 nan 8.310 nan 0.000 0.539 51 K N 0.380 120.844 120.400 0.107 0.000 7.382 51 K HA -0.223 4.097 4.320 -0.000 0.000 0.476 51 K C 1.404 178.043 176.600 0.064 0.000 0.371 51 K CA 1.883 58.219 56.287 0.082 0.000 1.942 51 K CB -2.055 30.480 32.500 0.059 0.000 0.717 51 K HN 0.478 nan 8.250 nan 0.000 0.835 52 G N -0.212 108.621 108.800 0.056 0.000 2.450 52 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 52 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 52 G C 1.040 175.961 174.900 0.035 0.000 1.130 52 G CA 1.489 46.613 45.100 0.041 0.000 0.760 52 G HN 0.493 nan 8.290 nan 0.000 0.557 53 D N -0.773 119.655 120.400 0.047 0.000 2.407 53 D HA 0.104 4.744 4.640 -0.000 0.000 0.208 53 D C 2.233 178.541 176.300 0.014 0.000 1.083 53 D CA -0.364 53.653 54.000 0.028 0.000 0.844 53 D CB 0.472 41.296 40.800 0.040 0.000 0.967 53 D HN 0.177 nan 8.370 nan 0.000 0.506 54 L N 1.616 122.872 121.223 0.055 0.000 1.997 54 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 54 L C 2.247 179.123 176.870 0.010 0.000 1.074 54 L CA 2.326 57.215 54.840 0.082 0.000 0.763 54 L CB -0.903 41.240 42.059 0.140 0.000 0.890 54 L HN 0.099 nan 8.230 nan 0.000 0.434 55 G N -0.499 108.307 108.800 0.009 0.000 2.649 55 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.220 55 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.220 55 G C 1.493 176.350 174.900 -0.072 0.000 1.189 55 G CA 1.459 46.549 45.100 -0.017 0.000 0.777 55 G HN 0.380 nan 8.290 nan 0.000 0.602 56 L N 0.542 121.710 121.223 -0.091 0.000 2.013 56 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 56 L C 3.241 179.962 176.870 -0.249 0.000 1.073 56 L CA 1.360 56.118 54.840 -0.136 0.000 0.753 56 L CB -1.070 40.919 42.059 -0.116 0.000 0.890 56 L HN 0.184 nan 8.230 nan 0.000 0.432 57 V N -0.055 119.635 119.914 -0.374 0.000 2.233 57 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 57 V C 1.600 177.337 176.094 -0.596 0.000 1.050 57 V CA 1.631 63.491 62.300 -0.734 0.000 1.010 57 V CB -0.803 30.401 31.823 -1.031 0.000 0.637 57 V HN 0.411 nan 8.190 nan 0.000 0.444 58 I N 0.505 120.883 120.570 -0.320 0.000 2.848 58 I HA 0.329 4.499 4.170 -0.000 0.000 0.274 58 I C 0.929 176.985 176.117 -0.102 0.000 1.049 58 I CA 0.877 62.120 61.300 -0.095 0.000 2.038 58 I CB -0.838 37.227 38.000 0.108 0.000 1.403 58 I HN 0.260 nan 8.210 nan 0.000 0.847 59 A N -0.061 122.662 122.820 -0.162 0.000 2.018 59 A HA 0.091 4.411 4.320 -0.000 0.000 0.165 59 A C 1.430 178.943 177.584 -0.119 0.000 1.969 59 A CA -0.062 51.906 52.037 -0.115 0.000 1.528 59 A CB -0.338 18.602 19.000 -0.099 0.000 1.630 59 A HN 0.496 nan 8.150 nan 0.000 0.325 60 C N 0.766 119.962 119.300 -0.174 0.000 2.562 60 C HA 0.416 4.876 4.460 -0.000 0.000 0.266 60 C C 0.714 175.636 174.990 -0.114 0.000 1.382 60 C CA 0.642 59.575 59.018 -0.142 0.000 1.742 60 C CB -1.338 26.290 27.740 -0.187 0.000 1.812 60 C HN 0.487 nan 8.230 nan 0.000 0.559 61 L N -0.366 120.773 121.223 -0.139 0.000 2.783 61 L HA 0.254 4.594 4.340 -0.000 0.000 0.265 61 L C -1.955 174.905 176.870 -0.016 0.000 1.398 61 L CA -1.089 53.714 54.840 -0.062 0.000 0.802 61 L CB 0.069 42.053 42.059 -0.125 0.000 1.126 61 L HN -0.119 nan 8.230 nan 0.000 0.529 62 P HA -0.191 nan 4.420 nan 0.000 0.216 62 P C 0.597 177.768 177.300 -0.214 0.000 1.150 62 P CA 1.579 64.594 63.100 -0.141 0.000 0.843 62 P CB -0.008 31.569 31.700 -0.205 0.000 0.787 63 Y N -1.317 118.991 120.300 0.013 0.000 2.596 63 Y HA 0.388 4.938 4.550 -0.000 0.000 0.316 63 Y C 1.407 177.333 175.900 0.043 0.000 1.156 63 Y CA -0.791 57.323 58.100 0.024 0.000 1.300 63 Y CB -0.913 37.557 38.460 0.016 0.000 1.130 63 Y HN -0.087 nan 8.280 nan 0.000 0.518 64 A N 0.000 122.908 122.820 0.147 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.141 52.037 0.174 0.000 0.836 64 A CB 0.000 19.151 19.000 0.252 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486