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 3i20_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 1.725 122.158 120.400 0.055 0.000 2.543 2 K HA 0.076 4.396 4.320 0.000 0.000 0.279 2 K C 0.405 177.081 176.600 0.127 0.000 1.001 2 K CA 0.174 56.520 56.287 0.100 0.000 1.088 2 K CB 0.325 32.851 32.500 0.044 0.000 0.863 2 K HN 0.367 nan 8.250 nan 0.000 0.488 3 I N 3.818 124.510 120.570 0.203 0.000 2.742 3 I HA -0.107 4.063 4.170 0.000 0.000 0.287 3 I C 0.841 177.099 176.117 0.235 0.000 1.186 3 I CA 0.540 61.952 61.300 0.186 0.000 1.417 3 I CB -0.004 38.085 38.000 0.147 0.000 1.377 3 I HN 0.305 nan 8.210 nan 0.000 0.556 4 K N 5.154 125.629 120.400 0.125 0.000 2.349 4 K HA 0.115 4.435 4.320 0.000 0.000 0.288 4 K C 0.407 177.076 176.600 0.114 0.000 1.058 4 K CA -0.186 56.158 56.287 0.096 0.000 0.953 4 K CB 0.769 33.299 32.500 0.051 0.000 0.997 4 K HN 0.651 nan 8.250 nan 0.000 0.477 5 T N 0.085 114.721 114.554 0.136 0.000 2.898 5 T HA 0.087 4.437 4.350 0.000 0.000 0.301 5 T C 0.265 175.009 174.700 0.074 0.000 1.049 5 T CA -0.852 61.327 62.100 0.132 0.000 1.095 5 T CB 0.592 69.562 68.868 0.171 0.000 0.976 5 T HN 0.177 nan 8.240 nan 0.000 0.539 6 V N 6.862 126.812 119.914 0.061 0.000 2.381 6 V HA 0.199 4.319 4.120 0.000 0.000 0.257 6 V C 1.728 177.850 176.094 0.047 0.000 1.057 6 V CA -0.649 61.677 62.300 0.043 0.000 1.013 6 V CB 0.065 31.908 31.823 0.033 0.000 1.069 6 V HN 0.798 nan 8.190 nan 0.000 0.484 7 R N 4.152 124.674 120.500 0.036 0.000 2.096 7 R HA -0.070 4.270 4.340 0.000 0.000 0.235 7 R C 2.295 178.612 176.300 0.028 0.000 1.127 7 R CA 1.431 57.550 56.100 0.033 0.000 0.968 7 R CB -1.055 29.258 30.300 0.021 0.000 0.861 7 R HN 0.795 nan 8.270 nan 0.000 0.440 8 G N 0.374 109.186 108.800 0.021 0.000 2.459 8 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 8 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 8 G C 1.528 176.438 174.900 0.016 0.000 1.183 8 G CA 1.166 46.271 45.100 0.008 0.000 0.776 8 G HN 0.439 nan 8.290 nan 0.000 0.552 9 A N 0.790 123.645 122.820 0.059 0.000 2.084 9 A HA 0.235 4.555 4.320 0.000 0.000 0.221 9 A C 2.647 180.333 177.584 0.170 0.000 1.161 9 A CA 2.228 54.354 52.037 0.148 0.000 0.653 9 A CB -0.469 18.635 19.000 0.173 0.000 0.802 9 A HN 0.822 nan 8.150 nan 0.000 0.457 10 A N -0.273 122.608 122.820 0.102 0.000 2.021 10 A HA 0.037 4.357 4.320 0.000 0.000 0.216 10 A C 1.711 179.336 177.584 0.069 0.000 1.163 10 A CA 1.020 53.122 52.037 0.108 0.000 0.676 10 A CB -0.148 18.904 19.000 0.087 0.000 0.818 10 A HN 0.496 nan 8.150 nan 0.000 0.453 11 K N -0.589 119.823 120.400 0.021 0.000 2.520 11 K HA 0.244 4.564 4.320 0.000 0.000 0.205 11 K C 0.662 177.219 176.600 -0.071 0.000 1.035 11 K CA 0.070 56.350 56.287 -0.011 0.000 1.188 11 K CB 0.268 32.759 32.500 -0.016 0.000 0.894 11 K HN 0.335 nan 8.250 nan 0.000 0.497 12 R N -0.820 119.605 120.500 -0.126 0.000 2.676 12 R HA 0.204 4.544 4.340 0.000 0.000 0.241 12 R C -0.442 175.557 176.300 -0.503 0.000 0.964 12 R CA -0.042 55.841 56.100 -0.362 0.000 1.054 12 R CB 0.672 30.622 30.300 -0.584 0.000 1.603 12 R HN -0.035 nan 8.270 nan 0.000 0.577 13 F N 0.490 120.474 119.950 0.057 0.000 2.618 13 F HA 0.524 5.051 4.527 -0.000 0.000 0.332 13 F C -0.104 175.809 175.800 0.189 0.000 1.061 13 F CA -0.983 57.088 58.000 0.118 0.000 0.974 13 F CB 1.426 40.425 39.000 -0.002 0.000 1.310 13 F HN -0.446 nan 8.300 nan 0.000 0.491 14 K N 2.446 123.148 120.400 0.504 0.000 2.731 14 K HA 0.191 4.511 4.320 0.000 0.000 0.257 14 K C -1.150 175.595 176.600 0.242 0.000 1.032 14 K CA -0.715 55.770 56.287 0.330 0.000 0.983 14 K CB 1.371 33.973 32.500 0.170 0.000 1.248 14 K HN 0.600 nan 8.250 nan 0.000 0.484 15 K N 2.146 122.646 120.400 0.167 0.000 2.547 15 K HA -0.093 4.227 4.320 0.000 0.000 0.275 15 K C 0.198 176.666 176.600 -0.220 0.000 1.001 15 K CA 1.001 57.060 56.287 -0.380 0.000 1.111 15 K CB 0.253 32.608 32.500 -0.243 0.000 0.832 15 K HN 0.717 nan 8.250 nan 0.000 0.485 16 T N 0.432 114.813 114.554 -0.289 0.000 2.855 16 T HA 0.467 4.817 4.350 0.000 0.000 0.275 16 T C 1.460 176.081 174.700 -0.132 0.000 1.022 16 T CA -0.324 61.690 62.100 -0.144 0.000 0.977 16 T CB 0.759 69.569 68.868 -0.097 0.000 1.559 16 T HN 0.406 nan 8.240 nan 0.000 0.600 17 G N 0.184 108.934 108.800 -0.084 0.000 2.491 17 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 17 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 17 G C 1.226 176.081 174.900 -0.075 0.000 1.180 17 G CA 0.514 45.575 45.100 -0.065 0.000 0.774 17 G HN 0.687 nan 8.290 nan 0.000 0.562 18 K N 0.247 120.598 120.400 -0.081 0.000 2.446 18 K HA 0.310 4.630 4.320 0.000 0.000 0.203 18 K C 1.265 177.801 176.600 -0.106 0.000 1.027 18 K CA 0.372 56.614 56.287 -0.075 0.000 1.166 18 K CB 0.490 32.959 32.500 -0.052 0.000 0.869 18 K HN 0.407 nan 8.250 nan 0.000 0.504 19 G N 0.800 109.496 108.800 -0.173 0.000 2.157 19 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 19 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 19 G C 0.504 175.178 174.900 -0.378 0.000 0.982 19 G CA -0.184 44.762 45.100 -0.256 0.000 0.650 19 G HN 0.495 nan 8.290 nan 0.000 0.527 20 G N -1.208 107.416 108.800 -0.293 0.000 2.468 20 G HA2 0.556 4.516 3.960 0.000 0.000 0.264 20 G HA3 0.556 4.516 3.960 0.000 0.000 0.264 20 G C 0.505 175.135 174.900 -0.449 0.000 1.460 20 G CA 0.299 45.273 45.100 -0.210 0.000 1.060 20 G HN 0.449 nan 8.290 nan 0.000 0.543 21 F N -0.771 119.203 119.950 0.040 0.000 2.828 21 F HA 0.245 4.772 4.527 0.000 0.000 0.368 21 F C 0.545 176.450 175.800 0.176 0.000 0.877 21 F CA 0.313 58.367 58.000 0.090 0.000 1.071 21 F CB 0.537 39.554 39.000 0.029 0.000 1.006 21 F HN 0.508 nan 8.300 nan 0.000 0.598 22 K N 2.158 122.749 120.400 0.319 0.000 7.219 22 K HA -0.258 4.062 4.320 0.000 0.000 0.683 22 K C -1.547 175.209 176.600 0.261 0.000 2.548 22 K CA 1.375 57.777 56.287 0.190 0.000 1.868 22 K CB -1.408 31.137 32.500 0.074 0.000 1.932 22 K HN 0.646 nan 8.250 nan 0.000 0.297 23 H N 0.742 119.850 119.070 0.064 0.000 2.977 23 H HA 0.599 5.155 4.556 0.000 0.000 0.350 23 H C -1.176 174.082 175.328 -0.116 0.000 1.238 23 H CA -1.240 54.782 56.048 -0.043 0.000 1.124 23 H CB 1.196 30.921 29.762 -0.063 0.000 1.866 23 H HN 0.669 nan 8.280 nan 0.000 0.550 24 K N 0.673 121.029 120.400 -0.072 0.000 2.154 24 K HA 0.139 4.459 4.320 0.000 0.000 0.264 24 K C -0.480 176.122 176.600 0.004 0.000 1.008 24 K CA -0.617 55.614 56.287 -0.093 0.000 0.937 24 K CB 0.434 32.924 32.500 -0.017 0.000 1.002 24 K HN 0.609 nan 8.250 nan 0.000 0.469 25 H N 0.685 119.766 119.070 0.018 0.000 2.690 25 H HA 0.153 4.709 4.556 0.000 0.000 0.365 25 H C -0.072 175.312 175.328 0.093 0.000 1.142 25 H CA 0.105 56.214 56.048 0.100 0.000 1.417 25 H CB 1.433 31.227 29.762 0.053 0.000 1.446 25 H HN 0.726 nan 8.280 nan 0.000 0.599 26 A N 1.633 124.605 122.820 0.254 0.000 2.257 26 A HA 0.304 4.624 4.320 0.000 0.000 0.289 26 A C 0.725 178.377 177.584 0.113 0.000 1.095 26 A CA 0.020 52.140 52.037 0.138 0.000 0.836 26 A CB 0.259 19.318 19.000 0.099 0.000 1.111 26 A HN 1.047 nan 8.150 nan 0.000 0.497 27 N N -2.860 115.890 118.700 0.083 0.000 2.997 27 N HA -0.160 4.580 4.740 0.000 0.000 0.214 27 N C -0.530 175.019 175.510 0.064 0.000 0.904 27 N CA 0.816 53.907 53.050 0.069 0.000 1.021 27 N CB -0.871 37.646 38.487 0.051 0.000 1.040 27 N HN 0.447 nan 8.380 nan 0.000 0.573 28 L N 0.968 122.234 121.223 0.071 0.000 2.825 28 L HA 0.413 4.753 4.340 0.000 0.000 0.236 28 L C 0.690 177.599 176.870 0.064 0.000 1.301 28 L CA 0.386 55.262 54.840 0.060 0.000 0.977 28 L CB 0.321 42.415 42.059 0.059 0.000 1.300 28 L HN 0.151 nan 8.230 nan 0.000 0.486 29 R N -0.709 119.842 120.500 0.085 0.000 2.580 29 R HA 0.282 4.622 4.340 0.000 0.000 0.285 29 R C -0.370 176.033 176.300 0.172 0.000 0.947 29 R CA -0.145 56.012 56.100 0.094 0.000 1.102 29 R CB 0.340 30.680 30.300 0.067 0.000 1.696 29 R HN 0.528 nan 8.270 nan 0.000 0.506 30 H N -0.752 118.323 119.070 0.007 0.000 2.969 30 H HA 0.081 4.637 4.556 0.000 0.000 0.304 30 H C -1.201 174.129 175.328 0.003 0.000 1.400 30 H CA -0.426 55.625 56.048 0.005 0.000 1.182 30 H CB 1.121 30.886 29.762 0.005 0.000 1.865 30 H HN -0.039 nan 8.280 nan 0.000 0.512 31 I N 3.244 123.482 120.570 -0.553 0.000 2.753 31 I HA -0.283 3.887 4.170 0.000 0.000 0.126 31 I C -0.356 175.684 176.117 -0.129 0.000 0.885 31 I CA 1.036 62.138 61.300 -0.329 0.000 2.786 31 I CB -0.912 36.894 38.000 -0.323 0.000 0.574 31 I HN 0.531 nan 8.210 nan 0.000 0.352 32 L N 4.115 125.286 121.223 -0.086 0.000 2.445 32 L HA 0.031 4.371 4.340 0.000 0.000 0.207 32 L C 2.012 178.858 176.870 -0.040 0.000 1.053 32 L CA 0.864 55.679 54.840 -0.042 0.000 0.841 32 L CB -0.622 41.424 42.059 -0.023 0.000 1.074 32 L HN 0.692 nan 8.230 nan 0.000 0.479 33 T N 0.805 115.332 114.554 -0.044 0.000 2.802 33 T HA -0.278 4.072 4.350 0.000 0.000 0.269 33 T C 1.717 176.397 174.700 -0.033 0.000 1.062 33 T CA 2.068 64.147 62.100 -0.035 0.000 1.133 33 T CB -0.121 68.725 68.868 -0.036 0.000 0.852 33 T HN 0.369 nan 8.240 nan 0.000 0.485 34 K N 0.022 120.399 120.400 -0.038 0.000 2.426 34 K HA 0.090 4.410 4.320 0.000 0.000 0.193 34 K C 0.219 176.803 176.600 -0.027 0.000 1.028 34 K CA 0.156 56.424 56.287 -0.032 0.000 1.047 34 K CB 0.217 32.696 32.500 -0.034 0.000 0.821 34 K HN 0.234 nan 8.250 nan 0.000 0.513 35 K N 1.388 121.771 120.400 -0.028 0.000 2.138 35 K HA 0.395 4.715 4.320 0.000 0.000 0.263 35 K C -0.524 176.057 176.600 -0.031 0.000 0.965 35 K CA -0.723 55.549 56.287 -0.026 0.000 0.868 35 K CB 1.815 34.302 32.500 -0.023 0.000 1.083 35 K HN 0.134 nan 8.250 nan 0.000 0.443 36 A N 1.736 124.536 122.820 -0.034 0.000 2.507 36 A HA 0.005 4.325 4.320 0.000 0.000 0.235 36 A C 1.058 178.610 177.584 -0.054 0.000 1.070 36 A CA 0.086 52.098 52.037 -0.043 0.000 0.768 36 A CB -0.022 18.950 19.000 -0.047 0.000 1.011 36 A HN 0.827 nan 8.150 nan 0.000 0.502 37 T N 0.881 115.401 114.554 -0.057 0.000 2.833 37 T HA -0.139 4.211 4.350 0.000 0.000 0.269 37 T C 1.912 176.547 174.700 -0.108 0.000 1.054 37 T CA 1.704 63.765 62.100 -0.065 0.000 1.135 37 T CB -0.154 68.682 68.868 -0.053 0.000 0.869 37 T HN 0.757 nan 8.240 nan 0.000 0.466 38 K N 1.211 121.532 120.400 -0.131 0.000 2.026 38 K HA -0.133 4.187 4.320 0.000 0.000 0.208 38 K C 2.489 178.907 176.600 -0.304 0.000 1.048 38 K CA 1.272 57.417 56.287 -0.237 0.000 0.929 38 K CB -0.123 32.266 32.500 -0.184 0.000 0.713 38 K HN 0.187 nan 8.250 nan 0.000 0.439 39 R N 1.004 121.411 120.500 -0.155 0.000 2.080 39 R HA -0.170 4.170 4.340 0.000 0.000 0.236 39 R C 2.123 178.377 176.300 -0.076 0.000 1.137 39 R CA 2.121 58.166 56.100 -0.091 0.000 0.943 39 R CB -0.072 30.199 30.300 -0.048 0.000 0.846 39 R HN 0.126 nan 8.270 nan 0.000 0.431 40 K N -0.037 120.322 120.400 -0.068 0.000 1.985 40 K HA -0.181 4.139 4.320 0.000 0.000 0.210 40 K C 2.275 178.859 176.600 -0.028 0.000 1.047 40 K CA 1.700 57.965 56.287 -0.036 0.000 0.932 40 K CB -0.324 32.160 32.500 -0.027 0.000 0.716 40 K HN 0.149 nan 8.250 nan 0.000 0.439 41 R N 0.771 121.232 120.500 -0.065 0.000 2.190 41 R HA -0.267 4.073 4.340 0.000 0.000 0.255 41 R C 1.840 178.174 176.300 0.057 0.000 1.143 41 R CA 2.158 58.234 56.100 -0.040 0.000 0.965 41 R CB -0.398 29.830 30.300 -0.119 0.000 0.889 41 R HN 0.503 nan 8.270 nan 0.000 0.448 42 H N -0.784 118.270 119.070 -0.028 0.000 2.524 42 H HA 0.001 4.557 4.556 0.000 0.000 0.282 42 H C 1.842 177.126 175.328 -0.074 0.000 1.016 42 H CA 0.732 56.754 56.048 -0.044 0.000 1.270 42 H CB 0.186 29.910 29.762 -0.064 0.000 1.394 42 H HN 0.246 nan 8.280 nan 0.000 0.568 43 L N -0.114 121.134 121.223 0.042 0.000 2.341 43 L HA -0.040 4.300 4.340 0.000 0.000 0.214 43 L C 2.383 179.348 176.870 0.157 0.000 1.115 43 L CA 0.402 55.249 54.840 0.011 0.000 0.820 43 L CB -0.098 41.964 42.059 0.005 0.000 0.944 43 L HN 0.207 nan 8.230 nan 0.000 0.452 44 R N 0.398 120.964 120.500 0.110 0.000 2.080 44 R HA -0.061 4.279 4.340 0.000 0.000 0.236 44 R C -1.205 175.153 176.300 0.096 0.000 1.137 44 R CA 0.657 56.810 56.100 0.089 0.000 0.943 44 R CB -1.604 28.731 30.300 0.058 0.000 0.846 44 R HN 0.300 nan 8.270 nan 0.000 0.431 45 P HA -0.019 nan 4.420 nan 0.000 0.270 45 P C -0.483 176.827 177.300 0.016 0.000 1.227 45 P CA 0.299 63.437 63.100 0.062 0.000 0.788 45 P CB 0.540 32.281 31.700 0.068 0.000 0.926 46 K N 0.235 120.596 120.400 -0.064 0.000 2.233 46 K HA 0.615 4.935 4.320 0.000 0.000 0.239 46 K C 0.291 176.711 176.600 -0.300 0.000 1.064 46 K CA -0.212 55.961 56.287 -0.190 0.000 0.884 46 K CB -0.044 32.385 32.500 -0.118 0.000 1.166 46 K HN 0.722 nan 8.250 nan 0.000 0.512 47 A N 0.292 122.826 122.820 -0.477 0.000 2.605 47 A HA 0.508 4.828 4.320 0.000 0.000 0.294 47 A C -0.941 176.494 177.584 -0.248 0.000 1.062 47 A CA -0.803 50.984 52.037 -0.417 0.000 0.682 47 A CB 1.019 19.619 19.000 -0.665 0.000 1.278 47 A HN 0.429 nan 8.150 nan 0.000 0.410 48 M N 1.523 121.110 119.600 -0.021 0.000 2.241 48 M HA 0.358 4.838 4.480 0.000 0.000 0.335 48 M C 0.437 176.888 176.300 0.253 0.000 1.122 48 M CA -0.333 55.039 55.300 0.120 0.000 1.164 48 M CB 0.955 33.601 32.600 0.077 0.000 1.459 48 M HN 0.924 nan 8.290 nan 0.000 0.461 49 V N 2.328 122.415 119.914 0.289 0.000 2.644 49 V HA 0.548 4.668 4.120 0.000 0.000 0.295 49 V C 0.340 176.505 176.094 0.118 0.000 1.053 49 V CA -0.460 61.974 62.300 0.225 0.000 0.987 49 V CB 1.593 33.519 31.823 0.172 0.000 1.006 49 V HN 1.048 nan 8.190 nan 0.000 0.472 50 S N 4.511 120.254 115.700 0.073 0.000 2.634 50 S HA 0.392 4.862 4.470 0.000 0.000 0.261 50 S C 0.755 175.368 174.600 0.022 0.000 1.271 50 S CA -0.260 57.968 58.200 0.048 0.000 0.985 50 S CB 0.886 64.111 63.200 0.043 0.000 0.968 50 S HN 0.807 nan 8.310 nan 0.000 0.568 51 K N 1.117 121.528 120.400 0.018 0.000 2.001 51 K HA 0.123 4.443 4.320 0.000 0.000 0.208 51 K C 2.335 178.930 176.600 -0.007 0.000 1.048 51 K CA 1.630 57.922 56.287 0.008 0.000 0.932 51 K CB -1.308 31.198 32.500 0.009 0.000 0.715 51 K HN 0.773 nan 8.250 nan 0.000 0.437 52 G N 1.135 109.930 108.800 -0.008 0.000 2.469 52 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 52 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 52 G C 0.892 175.769 174.900 -0.038 0.000 1.150 52 G CA 1.417 46.506 45.100 -0.018 0.000 0.763 52 G HN 0.262 nan 8.290 nan 0.000 0.561 53 D N -0.226 120.145 120.400 -0.048 0.000 2.323 53 D HA 0.018 4.658 4.640 0.000 0.000 0.209 53 D C 2.263 178.473 176.300 -0.150 0.000 0.973 53 D CA -0.055 53.888 54.000 -0.094 0.000 0.874 53 D CB -0.071 40.674 40.800 -0.092 0.000 0.930 53 D HN 0.194 nan 8.370 nan 0.000 0.521 54 L N 1.165 122.333 121.223 -0.092 0.000 2.127 54 L HA -0.026 4.314 4.340 0.000 0.000 0.211 54 L C 2.131 178.933 176.870 -0.114 0.000 1.089 54 L CA 1.455 56.245 54.840 -0.083 0.000 0.757 54 L CB -0.875 41.193 42.059 0.015 0.000 0.899 54 L HN 0.050 nan 8.230 nan 0.000 0.434 55 G N -0.444 108.303 108.800 -0.088 0.000 2.639 55 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 55 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 55 G C 1.436 176.262 174.900 -0.123 0.000 1.267 55 G CA 0.983 46.034 45.100 -0.081 0.000 0.801 55 G HN 0.265 nan 8.290 nan 0.000 0.592 56 L N 0.533 121.676 121.223 -0.134 0.000 1.991 56 L HA -0.160 4.180 4.340 0.000 0.000 0.221 56 L C 3.224 179.952 176.870 -0.236 0.000 1.079 56 L CA 1.413 56.164 54.840 -0.149 0.000 0.778 56 L CB -1.710 40.270 42.059 -0.132 0.000 0.893 56 L HN 0.127 nan 8.230 nan 0.000 0.437 57 V N 0.242 119.915 119.914 -0.401 0.000 2.231 57 V HA -0.321 3.799 4.120 0.000 0.000 0.248 57 V C 2.627 178.394 176.094 -0.546 0.000 1.054 57 V CA 1.969 63.855 62.300 -0.690 0.000 1.015 57 V CB -0.381 30.667 31.823 -1.293 0.000 0.638 57 V HN 0.305 nan 8.190 nan 0.000 0.444 58 I N 0.611 120.928 120.570 -0.422 0.000 2.113 58 I HA -0.350 3.820 4.170 0.000 0.000 0.242 58 I C 2.657 178.692 176.117 -0.137 0.000 1.064 58 I CA 1.953 63.137 61.300 -0.193 0.000 1.320 58 I CB -0.827 37.148 38.000 -0.042 0.000 1.028 58 I HN 0.354 nan 8.210 nan 0.000 0.406 59 A N -0.397 122.347 122.820 -0.126 0.000 2.076 59 A HA -0.232 4.088 4.320 0.000 0.000 0.220 59 A C 2.382 179.918 177.584 -0.080 0.000 1.160 59 A CA 1.812 53.796 52.037 -0.089 0.000 0.653 59 A CB -1.066 17.889 19.000 -0.075 0.000 0.801 59 A HN 0.596 nan 8.150 nan 0.000 0.455 60 C N -1.463 117.774 119.300 -0.106 0.000 2.464 60 C HA 0.254 4.714 4.460 0.000 0.000 0.278 60 C C 1.050 176.024 174.990 -0.028 0.000 1.375 60 C CA 0.271 59.251 59.018 -0.063 0.000 1.761 60 C CB -0.991 26.703 27.740 -0.076 0.000 1.944 60 C HN 0.513 nan 8.230 nan 0.000 0.509 61 L N 1.238 122.427 121.223 -0.056 0.000 2.556 61 L HA 0.240 4.580 4.340 0.000 0.000 0.243 61 L C -1.634 175.238 176.870 0.004 0.000 1.331 61 L CA -0.802 54.045 54.840 0.013 0.000 0.927 61 L CB 0.694 42.753 42.059 0.000 0.000 1.219 61 L HN 0.037 nan 8.230 nan 0.000 0.490 62 P HA -0.104 nan 4.420 nan 0.000 0.233 62 P C 0.566 177.582 177.300 -0.473 0.000 1.167 62 P CA 1.113 64.040 63.100 -0.288 0.000 0.770 62 P CB 0.193 31.648 31.700 -0.409 0.000 0.837 63 Y N -0.670 119.660 120.300 0.050 0.000 2.481 63 Y HA 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