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 3ofr_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 0.000 177.335 177.300 0.058 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 K N 1.187 121.626 120.400 0.066 0.000 2.527 2 K HA 0.166 4.486 4.320 0.000 0.000 0.278 2 K C 0.334 177.016 176.600 0.138 0.000 0.981 2 K CA 0.152 56.512 56.287 0.122 0.000 1.009 2 K CB 0.305 32.837 32.500 0.053 0.000 0.895 2 K HN 0.312 nan 8.250 nan 0.000 0.493 3 I N 3.303 124.020 120.570 0.244 0.000 2.634 3 I HA -0.012 4.158 4.170 0.000 0.000 0.284 3 I C 0.512 176.766 176.117 0.229 0.000 1.124 3 I CA 0.174 61.599 61.300 0.209 0.000 1.417 3 I CB 0.600 38.713 38.000 0.189 0.000 1.396 3 I HN 0.375 nan 8.210 nan 0.000 0.571 4 K N 3.787 124.259 120.400 0.120 0.000 2.156 4 K HA 0.291 4.611 4.320 0.000 0.000 0.271 4 K C 0.010 176.666 176.600 0.092 0.000 0.995 4 K CA -0.538 55.793 56.287 0.073 0.000 0.890 4 K CB 1.517 34.037 32.500 0.033 0.000 1.073 4 K HN 0.662 nan 8.250 nan 0.000 0.454 5 T N -1.084 113.520 114.554 0.083 0.000 2.910 5 T HA 0.133 4.483 4.350 0.000 0.000 0.293 5 T C 0.335 175.068 174.700 0.054 0.000 1.015 5 T CA -0.841 61.318 62.100 0.098 0.000 1.094 5 T CB 0.699 69.633 68.868 0.110 0.000 0.968 5 T HN 0.174 nan 8.240 nan 0.000 0.521 6 V N 6.513 126.455 119.914 0.046 0.000 2.399 6 V HA 0.057 4.177 4.120 0.000 0.000 0.245 6 V C 1.925 178.042 176.094 0.039 0.000 1.089 6 V CA -0.285 62.034 62.300 0.033 0.000 1.196 6 V CB -0.887 30.951 31.823 0.024 0.000 1.221 6 V HN 0.807 nan 8.190 nan 0.000 0.482 7 R N 3.669 124.187 120.500 0.029 0.000 2.185 7 R HA -0.152 4.188 4.340 0.000 0.000 0.247 7 R C 2.197 178.514 176.300 0.028 0.000 1.159 7 R CA 1.413 57.528 56.100 0.026 0.000 0.988 7 R CB -0.916 29.392 30.300 0.013 0.000 0.871 7 R HN 0.755 nan 8.270 nan 0.000 0.458 8 G N 0.013 108.829 108.800 0.028 0.000 2.394 8 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 8 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 8 G C 1.560 176.486 174.900 0.043 0.000 1.176 8 G CA 0.764 45.878 45.100 0.023 0.000 0.786 8 G HN 0.409 nan 8.290 nan 0.000 0.533 9 A N 1.128 124.000 122.820 0.087 0.000 1.978 9 A HA 0.210 4.530 4.320 0.000 0.000 0.220 9 A C 2.681 180.377 177.584 0.186 0.000 1.170 9 A CA 2.202 54.358 52.037 0.198 0.000 0.636 9 A CB -0.593 18.508 19.000 0.169 0.000 0.810 9 A HN 0.809 nan 8.150 nan 0.000 0.448 10 A N -0.278 122.607 122.820 0.108 0.000 2.119 10 A HA -0.031 4.289 4.320 0.000 0.000 0.217 10 A C 1.751 179.375 177.584 0.066 0.000 1.153 10 A CA 1.263 53.362 52.037 0.103 0.000 0.692 10 A CB -0.257 18.789 19.000 0.078 0.000 0.799 10 A HN 0.572 nan 8.150 nan 0.000 0.458 11 K N -1.055 119.359 120.400 0.023 0.000 2.410 11 K HA 0.237 4.557 4.320 0.000 0.000 0.200 11 K C 1.153 177.708 176.600 -0.074 0.000 1.023 11 K CA 0.032 56.311 56.287 -0.014 0.000 1.149 11 K CB 0.437 32.925 32.500 -0.019 0.000 0.859 11 K HN 0.328 nan 8.250 nan 0.000 0.514 12 R N -0.427 119.992 120.500 -0.135 0.000 2.444 12 R HA 0.218 4.558 4.340 0.000 0.000 0.201 12 R C -0.400 175.589 176.300 -0.519 0.000 0.861 12 R CA 0.060 55.921 56.100 -0.397 0.000 1.034 12 R CB 0.650 30.569 30.300 -0.636 0.000 1.347 12 R HN -0.037 nan 8.270 nan 0.000 0.659 13 F N 1.414 121.388 119.950 0.040 0.000 2.469 13 F HA 0.460 4.987 4.527 0.000 0.000 0.332 13 F C 0.081 176.000 175.800 0.198 0.000 1.103 13 F CA -0.858 57.204 58.000 0.103 0.000 0.979 13 F CB 1.445 40.405 39.000 -0.066 0.000 1.137 13 F HN -0.405 nan 8.300 nan 0.000 0.463 14 K N 3.911 124.570 120.400 0.432 0.000 2.507 14 K HA 0.263 4.583 4.320 0.000 0.000 0.252 14 K C -0.960 175.798 176.600 0.264 0.000 0.943 14 K CA -0.684 55.791 56.287 0.314 0.000 0.808 14 K CB 1.743 34.336 32.500 0.155 0.000 1.142 14 K HN 0.788 nan 8.250 nan 0.000 0.426 15 K N 2.495 122.985 120.400 0.151 0.000 2.448 15 K HA 0.006 4.326 4.320 0.000 0.000 0.278 15 K C 0.282 176.764 176.600 -0.197 0.000 1.009 15 K CA 0.318 56.419 56.287 -0.311 0.000 0.995 15 K CB 0.538 32.842 32.500 -0.327 0.000 0.917 15 K HN 0.789 nan 8.250 nan 0.000 0.481 16 T N 0.471 114.868 114.554 -0.262 0.000 2.892 16 T HA 0.340 4.690 4.350 0.000 0.000 0.280 16 T C 1.464 176.088 174.700 -0.126 0.000 1.004 16 T CA -0.222 61.798 62.100 -0.133 0.000 0.950 16 T CB 1.185 69.998 68.868 -0.091 0.000 1.309 16 T HN 0.547 nan 8.240 nan 0.000 0.592 17 G N 0.246 108.999 108.800 -0.077 0.000 2.476 17 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 17 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 17 G C 1.096 175.956 174.900 -0.067 0.000 1.164 17 G CA 0.581 45.645 45.100 -0.060 0.000 0.768 17 G HN 0.757 nan 8.290 nan 0.000 0.560 18 K N 0.260 120.617 120.400 -0.072 0.000 2.570 18 K HA 0.390 4.710 4.320 0.000 0.000 0.210 18 K C 1.209 177.755 176.600 -0.090 0.000 1.048 18 K CA 0.291 56.539 56.287 -0.064 0.000 1.167 18 K CB 0.537 33.012 32.500 -0.043 0.000 0.892 18 K HN 0.364 nan 8.250 nan 0.000 0.480 19 G N 0.588 109.299 108.800 -0.148 0.000 2.195 19 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 19 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 19 G C 0.568 175.270 174.900 -0.330 0.000 0.984 19 G CA -0.192 44.785 45.100 -0.206 0.000 0.633 19 G HN 0.535 nan 8.290 nan 0.000 0.525 20 G N -1.131 107.508 108.800 -0.269 0.000 2.485 20 G HA2 0.570 4.530 3.960 0.000 0.000 0.260 20 G HA3 0.570 4.530 3.960 0.000 0.000 0.260 20 G C 0.542 175.142 174.900 -0.499 0.000 1.459 20 G CA 0.248 45.217 45.100 -0.220 0.000 1.060 20 G HN 0.299 nan 8.290 nan 0.000 0.546 21 F N -0.831 119.157 119.950 0.064 0.000 2.455 21 F HA 0.313 4.840 4.527 0.000 0.000 0.278 21 F C 0.661 176.558 175.800 0.162 0.000 0.887 21 F CA 0.500 58.568 58.000 0.113 0.000 1.104 21 F CB 0.526 39.591 39.000 0.107 0.000 0.949 21 F HN 0.427 nan 8.300 nan 0.000 0.750 22 K N 1.940 122.543 120.400 0.339 0.000 6.826 22 K HA -0.225 4.095 4.320 0.000 0.000 0.788 22 K C -1.598 175.152 176.600 0.250 0.000 2.287 22 K CA 0.871 57.280 56.287 0.204 0.000 1.704 22 K CB -1.550 31.009 32.500 0.098 0.000 2.053 22 K HN 0.716 nan 8.250 nan 0.000 0.296 23 H N 1.358 120.449 119.070 0.034 0.000 2.960 23 H HA 0.673 5.229 4.556 0.000 0.000 0.303 23 H C -1.201 174.023 175.328 -0.173 0.000 1.412 23 H CA -1.207 54.793 56.048 -0.081 0.000 1.227 23 H CB 1.183 30.890 29.762 -0.093 0.000 1.912 23 H HN 0.524 nan 8.280 nan 0.000 0.583 24 K N 0.349 120.630 120.400 -0.199 0.000 2.118 24 K HA 0.225 4.545 4.320 0.000 0.000 0.254 24 K C -0.839 175.650 176.600 -0.185 0.000 0.961 24 K CA -0.801 55.344 56.287 -0.235 0.000 0.876 24 K CB 0.788 33.231 32.500 -0.094 0.000 1.077 24 K HN 0.676 nan 8.250 nan 0.000 0.440 25 H N 0.682 119.721 119.070 -0.051 0.000 2.582 25 H HA 0.172 4.728 4.556 0.000 0.000 0.345 25 H C -0.149 175.200 175.328 0.035 0.000 1.104 25 H CA -0.197 55.862 56.048 0.018 0.000 1.390 25 H CB 1.484 31.248 29.762 0.003 0.000 1.461 25 H HN 0.685 nan 8.280 nan 0.000 0.551 26 A N 2.435 125.371 122.820 0.192 0.000 2.407 26 A HA 0.206 4.526 4.320 0.000 0.000 0.248 26 A C 0.696 178.336 177.584 0.093 0.000 1.082 26 A CA 0.073 52.174 52.037 0.106 0.000 0.785 26 A CB -0.022 19.029 19.000 0.086 0.000 1.020 26 A HN 1.079 nan 8.150 nan 0.000 0.489 27 N N -1.583 117.154 118.700 0.062 0.000 2.984 27 N HA -0.145 4.595 4.740 0.000 0.000 0.199 27 N C -0.536 175.010 175.510 0.060 0.000 0.934 27 N CA 0.528 53.614 53.050 0.061 0.000 1.043 27 N CB -0.825 37.695 38.487 0.056 0.000 1.015 27 N HN 0.429 nan 8.380 nan 0.000 0.557 28 L N 1.036 122.292 121.223 0.055 0.000 3.100 28 L HA 0.387 4.727 4.340 0.000 0.000 0.259 28 L C 1.038 177.933 176.870 0.042 0.000 1.316 28 L CA 0.412 55.281 54.840 0.049 0.000 0.992 28 L CB 0.255 42.343 42.059 0.049 0.000 1.390 28 L HN 0.102 nan 8.230 nan 0.000 0.550 29 R N -1.174 119.355 120.500 0.048 0.000 2.302 29 R HA 0.255 4.595 4.340 0.000 0.000 0.187 29 R C -0.009 176.356 176.300 0.107 0.000 0.904 29 R CA 0.446 56.560 56.100 0.024 0.000 1.105 29 R CB 0.374 30.639 30.300 -0.058 0.000 1.239 29 R HN 0.573 nan 8.270 nan 0.000 0.620 30 H N -1.464 117.611 119.070 0.008 0.000 2.917 30 H HA 0.127 4.683 4.556 0.000 0.000 0.269 30 H C -0.653 174.678 175.328 0.005 0.000 1.488 30 H CA -1.287 54.764 56.048 0.005 0.000 1.173 30 H CB -0.254 29.510 29.762 0.004 0.000 1.868 30 H HN -0.009 nan 8.280 nan 0.000 0.600 31 I N 0.204 120.644 120.570 -0.215 0.000 4.891 31 I HA -0.235 3.935 4.170 0.000 0.000 0.126 31 I C -0.878 175.228 176.117 -0.018 0.000 1.208 31 I CA 0.887 62.085 61.300 -0.171 0.000 2.657 31 I CB -1.233 36.618 38.000 -0.248 0.000 1.997 31 I HN 0.607 nan 8.210 nan 0.000 0.324 32 L N 3.204 124.421 121.223 -0.011 0.000 2.586 32 L HA 0.030 4.370 4.340 0.000 0.000 0.204 32 L C 2.003 178.871 176.870 -0.003 0.000 1.053 32 L CA 0.815 55.661 54.840 0.010 0.000 0.856 32 L CB -0.800 41.272 42.059 0.021 0.000 1.192 32 L HN 0.714 nan 8.230 nan 0.000 0.484 33 T N 1.264 115.812 114.554 -0.011 0.000 2.684 33 T HA -0.313 4.037 4.350 0.000 0.000 0.267 33 T C 1.678 176.370 174.700 -0.013 0.000 1.032 33 T CA 2.444 64.537 62.100 -0.013 0.000 1.155 33 T CB -0.200 68.658 68.868 -0.018 0.000 0.857 33 T HN 0.386 nan 8.240 nan 0.000 0.457 34 K N 0.459 120.850 120.400 -0.015 0.000 2.555 34 K HA 0.013 4.333 4.320 0.000 0.000 0.193 34 K C 0.239 176.835 176.600 -0.007 0.000 1.032 34 K CA 0.551 56.831 56.287 -0.012 0.000 1.004 34 K CB 0.068 32.559 32.500 -0.015 0.000 0.804 34 K HN 0.304 nan 8.250 nan 0.000 0.496 35 K N 1.246 121.644 120.400 -0.005 0.000 2.182 35 K HA 0.386 4.706 4.320 0.000 0.000 0.262 35 K C -0.660 175.934 176.600 -0.009 0.000 0.957 35 K CA -0.738 55.547 56.287 -0.003 0.000 0.842 35 K CB 1.841 34.344 32.500 0.004 0.000 1.099 35 K HN 0.130 nan 8.250 nan 0.000 0.438 36 A N 2.171 124.984 122.820 -0.011 0.000 2.603 36 A HA -0.052 4.268 4.320 0.000 0.000 0.235 36 A C 1.131 178.697 177.584 -0.030 0.000 1.035 36 A CA 0.310 52.335 52.037 -0.019 0.000 0.755 36 A CB -0.204 18.785 19.000 -0.018 0.000 0.954 36 A HN 0.849 nan 8.150 nan 0.000 0.511 37 T N 2.138 116.670 114.554 -0.037 0.000 2.652 37 T HA -0.211 4.139 4.350 0.000 0.000 0.267 37 T C 1.955 176.605 174.700 -0.083 0.000 1.039 37 T CA 1.837 63.907 62.100 -0.049 0.000 1.153 37 T CB -0.271 68.569 68.868 -0.046 0.000 0.863 37 T HN 0.801 nan 8.240 nan 0.000 0.428 38 K N 1.006 121.346 120.400 -0.099 0.000 2.032 38 K HA -0.277 4.043 4.320 0.000 0.000 0.218 38 K C 2.480 178.974 176.600 -0.176 0.000 1.054 38 K CA 1.999 58.184 56.287 -0.171 0.000 0.941 38 K CB -0.220 32.215 32.500 -0.108 0.000 0.720 38 K HN 0.183 nan 8.250 nan 0.000 0.449 39 R N 0.655 121.114 120.500 -0.069 0.000 2.103 39 R HA -0.173 4.167 4.340 0.000 0.000 0.242 39 R C 1.911 178.192 176.300 -0.031 0.000 1.142 39 R CA 2.202 58.289 56.100 -0.022 0.000 0.960 39 R CB -0.029 30.268 30.300 -0.006 0.000 0.858 39 R HN 0.242 nan 8.270 nan 0.000 0.439 40 K N -0.470 119.905 120.400 -0.043 0.000 2.167 40 K HA -0.077 4.243 4.320 0.000 0.000 0.203 40 K C 2.202 178.779 176.600 -0.039 0.000 1.052 40 K CA 0.806 57.077 56.287 -0.026 0.000 0.956 40 K CB -0.097 32.394 32.500 -0.015 0.000 0.735 40 K HN 0.134 nan 8.250 nan 0.000 0.451 41 R N 0.914 121.357 120.500 -0.096 0.000 2.091 41 R HA -0.152 4.188 4.340 0.000 0.000 0.238 41 R C 1.550 177.805 176.300 -0.076 0.000 1.136 41 R CA 1.647 57.674 56.100 -0.122 0.000 0.959 41 R CB -0.142 30.024 30.300 -0.223 0.000 0.856 41 R HN 0.401 nan 8.270 nan 0.000 0.437 42 H N -0.937 118.108 119.070 -0.041 0.000 2.547 42 H HA 0.030 4.586 4.556 0.000 0.000 0.272 42 H C 1.470 176.729 175.328 -0.115 0.000 0.989 42 H CA 0.519 56.528 56.048 -0.065 0.000 1.214 42 H CB 0.325 30.038 29.762 -0.082 0.000 1.389 42 H HN 0.181 nan 8.280 nan 0.000 0.577 43 L N -0.351 120.876 121.223 0.006 0.000 2.529 43 L HA 0.048 4.388 4.340 0.000 0.000 0.223 43 L C 2.220 179.166 176.870 0.127 0.000 1.113 43 L CA 0.191 55.012 54.840 -0.033 0.000 0.861 43 L CB 0.087 42.133 42.059 -0.022 0.000 1.012 43 L HN 0.163 nan 8.230 nan 0.000 0.461 44 R N 0.578 121.130 120.500 0.087 0.000 2.070 44 R HA -0.038 4.302 4.340 0.000 0.000 0.233 44 R C -1.127 175.229 176.300 0.092 0.000 1.137 44 R CA 0.665 56.810 56.100 0.075 0.000 0.945 44 R CB -1.509 28.815 30.300 0.040 0.000 0.845 44 R HN 0.279 nan 8.270 nan 0.000 0.430 45 P HA -0.011 nan 4.420 nan 0.000 0.271 45 P C -0.633 176.694 177.300 0.046 0.000 1.244 45 P CA 0.311 63.455 63.100 0.073 0.000 0.793 45 P CB 0.588 32.341 31.700 0.089 0.000 0.984 46 K N -0.272 120.102 120.400 -0.044 0.000 2.117 46 K HA 0.682 5.002 4.320 0.000 0.000 0.240 46 K C 0.158 176.613 176.600 -0.241 0.000 1.031 46 K CA -0.440 55.735 56.287 -0.188 0.000 0.909 46 K CB 0.604 33.027 32.500 -0.130 0.000 1.097 46 K HN 0.700 nan 8.250 nan 0.000 0.492 47 A N 0.694 123.239 122.820 -0.458 0.000 2.594 47 A HA 0.624 4.944 4.320 0.000 0.000 0.291 47 A C -0.880 176.615 177.584 -0.148 0.000 1.105 47 A CA -0.793 51.054 52.037 -0.317 0.000 0.694 47 A CB 1.223 19.954 19.000 -0.448 0.000 1.291 47 A HN 0.482 nan 8.150 nan 0.000 0.410 48 M N 1.676 121.310 119.600 0.057 0.000 2.274 48 M HA 0.350 4.830 4.480 0.000 0.000 0.344 48 M C 0.445 176.929 176.300 0.306 0.000 1.161 48 M CA -0.532 54.877 55.300 0.183 0.000 1.126 48 M CB 0.949 33.618 32.600 0.114 0.000 1.522 48 M HN 0.868 nan 8.290 nan 0.000 0.461 49 V N 1.760 121.877 119.914 0.338 0.000 2.775 49 V HA 0.427 4.547 4.120 0.000 0.000 0.299 49 V C 0.581 176.750 176.094 0.125 0.000 1.062 49 V CA -0.526 61.895 62.300 0.201 0.000 1.063 49 V CB 1.105 32.963 31.823 0.059 0.000 0.994 49 V HN 1.040 nan 8.190 nan 0.000 0.483 50 S N 3.647 119.395 115.700 0.079 0.000 2.617 50 S HA 0.275 4.745 4.470 0.000 0.000 0.259 50 S C 0.892 175.509 174.600 0.029 0.000 1.301 50 S CA 0.272 58.505 58.200 0.056 0.000 0.984 50 S CB 0.756 63.982 63.200 0.044 0.000 0.954 50 S HN 0.855 nan 8.310 nan 0.000 0.572 51 K N 1.034 121.448 120.400 0.024 0.000 2.097 51 K HA 0.129 4.449 4.320 0.000 0.000 0.205 51 K C 2.117 178.715 176.600 -0.005 0.000 1.050 51 K CA 1.530 57.824 56.287 0.013 0.000 0.938 51 K CB -1.090 31.417 32.500 0.013 0.000 0.718 51 K HN 0.783 nan 8.250 nan 0.000 0.442 52 G N 0.052 108.846 108.800 -0.009 0.000 2.484 52 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 52 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 52 G C 0.790 175.663 174.900 -0.045 0.000 1.130 52 G CA 0.669 45.756 45.100 -0.022 0.000 0.784 52 G HN 0.219 nan 8.290 nan 0.000 0.543 53 D N -0.059 120.305 120.400 -0.059 0.000 2.367 53 D HA 0.061 4.701 4.640 0.000 0.000 0.207 53 D C 2.127 178.327 176.300 -0.165 0.000 1.034 53 D CA -0.328 53.602 54.000 -0.116 0.000 0.861 53 D CB 0.371 41.095 40.800 -0.127 0.000 0.943 53 D HN 0.057 nan 8.370 nan 0.000 0.515 54 L N 1.067 122.232 121.223 -0.096 0.000 2.191 54 L HA -0.006 4.334 4.340 0.000 0.000 0.212 54 L C 2.188 178.995 176.870 -0.105 0.000 1.103 54 L CA 1.381 56.177 54.840 -0.074 0.000 0.769 54 L CB -1.175 40.891 42.059 0.012 0.000 0.908 54 L HN 0.040 nan 8.230 nan 0.000 0.438 55 G N -1.539 107.203 108.800 -0.097 0.000 2.453 55 G HA2 -0.074 3.886 3.960 0.000 0.000 0.215 55 G HA3 -0.074 3.886 3.960 0.000 0.000 0.215 55 G C 1.463 176.288 174.900 -0.125 0.000 1.147 55 G CA 0.040 45.088 45.100 -0.086 0.000 0.802 55 G HN 0.255 nan 8.290 nan 0.000 0.535 56 L N 0.689 121.815 121.223 -0.161 0.000 2.072 56 L HA 0.030 4.370 4.340 0.000 0.000 0.205 56 L C 2.943 179.652 176.870 -0.267 0.000 1.079 56 L CA 0.830 55.564 54.840 -0.177 0.000 0.752 56 L CB -1.223 40.736 42.059 -0.166 0.000 0.906 56 L HN 0.078 nan 8.230 nan 0.000 0.436 57 V N 0.273 119.934 119.914 -0.421 0.000 2.453 57 V HA -0.203 3.917 4.120 0.000 0.000 0.247 57 V C 2.488 178.279 176.094 -0.505 0.000 1.048 57 V CA 1.285 63.175 62.300 -0.684 0.000 1.049 57 V CB -0.118 30.999 31.823 -1.176 0.000 0.672 57 V HN 0.281 nan 8.190 nan 0.000 0.457 58 I N 0.386 120.758 120.570 -0.330 0.000 2.546 58 I HA -0.147 4.023 4.170 0.000 0.000 0.255 58 I C 2.493 178.545 176.117 -0.109 0.000 1.163 58 I CA 1.181 62.386 61.300 -0.159 0.000 1.457 58 I CB -0.406 37.572 38.000 -0.037 0.000 1.092 58 I HN 0.290 nan 8.210 nan 0.000 0.434 59 A N -0.502 122.246 122.820 -0.120 0.000 2.066 59 A HA -0.145 4.175 4.320 0.000 0.000 0.218 59 A C 2.236 179.780 177.584 -0.067 0.000 1.157 59 A CA 1.002 52.991 52.037 -0.080 0.000 0.670 59 A CB -0.760 18.195 19.000 -0.074 0.000 0.804 59 A HN 0.526 nan 8.150 nan 0.000 0.453 60 C N -1.042 118.197 119.300 -0.101 0.000 2.563 60 C HA 0.346 4.806 4.460 0.000 0.000 0.268 60 C C 0.957 175.933 174.990 -0.023 0.000 1.365 60 C CA -0.037 58.943 59.018 -0.063 0.000 1.754 60 C CB -1.076 26.610 27.740 -0.090 0.000 1.932 60 C HN 0.490 nan 8.230 nan 0.000 0.536 61 L N 0.847 122.046 121.223 -0.040 0.000 2.732 61 L HA 0.232 4.572 4.340 0.000 0.000 0.246 61 L C -1.981 174.925 176.870 0.060 0.000 1.407 61 L CA -0.910 53.951 54.840 0.036 0.000 0.861 61 L CB 0.459 42.530 42.059 0.020 0.000 1.161 61 L HN 0.001 nan 8.230 nan 0.000 0.510 62 P HA -0.087 nan 4.420 nan 0.000 0.226 62 P C 0.492 177.648 177.300 -0.240 0.000 1.153 62 P CA 1.137 64.168 63.100 -0.114 0.000 0.777 62 P CB 0.042 31.637 31.700 -0.174 0.000 0.794 63 Y N -1.198 119.127 120.300 0.041 0.000 2.607 63 Y 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