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 2wwq_1_7 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 0.000 177.324 177.300 0.039 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.712 31.700 0.021 0.000 0.726 2 K N 0.928 121.359 120.400 0.052 0.000 2.110 2 K HA 0.722 5.042 4.320 -0.000 0.000 0.263 2 K C 0.514 177.176 176.600 0.103 0.000 0.975 2 K CA -1.035 55.305 56.287 0.088 0.000 0.895 2 K CB 1.426 33.992 32.500 0.110 0.000 1.060 2 K HN 0.578 nan 8.250 nan 0.000 0.448 3 I N -0.912 119.741 120.570 0.138 0.000 2.779 3 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 3 I C -0.353 175.891 176.117 0.211 0.000 1.134 3 I CA -0.572 60.802 61.300 0.124 0.000 1.398 3 I CB 0.603 38.633 38.000 0.050 0.000 1.404 3 I HN 0.797 nan 8.210 nan 0.000 0.587 4 K N 2.766 123.251 120.400 0.142 0.000 2.395 4 K HA 0.708 5.028 4.320 -0.000 0.000 0.245 4 K C -0.613 176.064 176.600 0.128 0.000 1.017 4 K CA -0.762 55.605 56.287 0.134 0.000 0.852 4 K CB 1.741 34.282 32.500 0.068 0.000 1.311 4 K HN 0.786 nan 8.250 nan 0.000 0.452 5 T N -2.318 112.304 114.554 0.113 0.000 2.952 5 T HA 0.377 4.727 4.350 -0.000 0.000 0.286 5 T C -0.279 174.453 174.700 0.054 0.000 1.024 5 T CA -0.922 61.236 62.100 0.097 0.000 1.029 5 T CB 1.373 70.306 68.868 0.108 0.000 1.094 5 T HN 0.274 nan 8.240 nan 0.000 0.515 6 V N 3.997 123.938 119.914 0.045 0.000 2.304 6 V HA 0.202 4.322 4.120 -0.000 0.000 0.262 6 V C 1.722 177.835 176.094 0.032 0.000 1.061 6 V CA -0.752 61.568 62.300 0.033 0.000 0.872 6 V CB 0.119 31.963 31.823 0.034 0.000 1.077 6 V HN 0.784 nan 8.190 nan 0.000 0.480 7 R N 3.676 124.190 120.500 0.022 0.000 2.227 7 R HA -0.261 4.079 4.340 -0.000 0.000 0.259 7 R C 2.230 178.527 176.300 -0.006 0.000 1.139 7 R CA 1.909 58.014 56.100 0.010 0.000 0.969 7 R CB -1.286 29.015 30.300 0.002 0.000 0.903 7 R HN 0.756 nan 8.270 nan 0.000 0.452 8 G N 0.675 109.466 108.800 -0.015 0.000 2.480 8 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 8 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 8 G C 1.672 176.522 174.900 -0.083 0.000 1.200 8 G CA 1.593 46.668 45.100 -0.041 0.000 0.782 8 G HN 0.495 nan 8.290 nan 0.000 0.554 9 A N 1.113 123.898 122.820 -0.058 0.000 1.948 9 A HA 0.146 4.466 4.320 -0.000 0.000 0.220 9 A C 2.695 180.240 177.584 -0.066 0.000 1.177 9 A CA 2.445 54.442 52.037 -0.068 0.000 0.636 9 A CB -0.770 18.315 19.000 0.141 0.000 0.815 9 A HN 1.037 nan 8.150 nan 0.000 0.449 10 A N -1.184 121.648 122.820 0.020 0.000 2.239 10 A HA 0.032 4.352 4.320 -0.000 0.000 0.209 10 A C 1.650 179.230 177.584 -0.007 0.000 1.171 10 A CA 1.266 53.334 52.037 0.051 0.000 0.768 10 A CB -0.241 18.786 19.000 0.046 0.000 0.790 10 A HN 0.554 nan 8.150 nan 0.000 0.478 11 K N -1.490 118.855 120.400 -0.091 0.000 2.413 11 K HA 0.201 4.521 4.320 -0.000 0.000 0.204 11 K C 1.015 177.501 176.600 -0.189 0.000 1.041 11 K CA -0.155 56.072 56.287 -0.099 0.000 1.082 11 K CB 0.572 33.026 32.500 -0.077 0.000 0.871 11 K HN 0.113 nan 8.250 nan 0.000 0.535 12 R N -0.188 120.073 120.500 -0.398 0.000 2.265 12 R HA 0.208 4.548 4.340 -0.000 0.000 0.194 12 R C -0.392 175.515 176.300 -0.656 0.000 0.931 12 R CA 0.551 56.284 56.100 -0.611 0.000 1.032 12 R CB 0.341 30.037 30.300 -1.007 0.000 0.980 12 R HN -0.064 nan 8.270 nan 0.000 0.497 13 F N -0.264 119.683 119.950 -0.005 0.000 2.546 13 F HA 0.536 5.063 4.527 -0.000 0.000 0.320 13 F C -0.046 175.789 175.800 0.058 0.000 1.076 13 F CA -1.254 56.758 58.000 0.020 0.000 0.928 13 F CB 1.620 40.517 39.000 -0.173 0.000 1.189 13 F HN -0.386 nan 8.300 nan 0.000 0.465 14 K N 2.021 122.654 120.400 0.388 0.000 2.501 14 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 14 K C -0.950 175.877 176.600 0.378 0.000 0.934 14 K CA -0.935 55.521 56.287 0.281 0.000 0.797 14 K CB 2.075 34.675 32.500 0.166 0.000 1.270 14 K HN 0.686 nan 8.250 nan 0.000 0.431 15 K N 0.519 121.110 120.400 0.318 0.000 2.140 15 K HA 0.414 4.734 4.320 -0.000 0.000 0.237 15 K C -0.173 176.462 176.600 0.057 0.000 1.045 15 K CA -0.140 56.286 56.287 0.231 0.000 0.896 15 K CB 0.688 33.305 32.500 0.196 0.000 1.122 15 K HN 0.669 nan 8.250 nan 0.000 0.503 16 T N -5.354 109.164 114.554 -0.060 0.000 2.681 16 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 16 T C 0.928 175.583 174.700 -0.075 0.000 1.157 16 T CA -0.631 61.425 62.100 -0.074 0.000 1.025 16 T CB 0.963 69.761 68.868 -0.117 0.000 1.441 16 T HN 0.512 nan 8.240 nan 0.000 0.504 17 G N 0.075 108.836 108.800 -0.064 0.000 2.534 17 G HA2 0.172 4.132 3.960 -0.000 0.000 0.217 17 G HA3 0.172 4.132 3.960 -0.000 0.000 0.217 17 G C 0.519 175.378 174.900 -0.068 0.000 1.128 17 G CA 0.749 45.818 45.100 -0.053 0.000 0.784 17 G HN 1.013 nan 8.290 nan 0.000 0.542 18 K N -1.919 118.419 120.400 -0.103 0.000 2.158 18 K HA 0.608 4.928 4.320 -0.000 0.000 0.243 18 K C 1.314 177.804 176.600 -0.183 0.000 1.079 18 K CA -0.179 56.038 56.287 -0.115 0.000 0.920 18 K CB 0.494 32.933 32.500 -0.103 0.000 1.400 18 K HN -0.147 nan 8.250 nan 0.000 0.561 19 G N 0.000 108.675 108.800 -0.209 0.000 2.920 19 G HA2 0.119 4.079 3.960 -0.000 0.000 0.208 19 G HA3 0.119 4.079 3.960 -0.000 0.000 0.208 19 G C 0.632 175.147 174.900 -0.641 0.000 1.159 19 G CA 0.126 45.044 45.100 -0.303 0.000 0.784 19 G HN 0.654 nan 8.290 nan 0.000 0.535 20 G N -0.581 107.914 108.800 -0.508 0.000 2.716 20 G HA2 0.415 4.374 3.960 -0.000 0.000 0.251 20 G HA3 0.415 4.374 3.960 -0.000 0.000 0.251 20 G C -0.899 173.473 174.900 -0.880 0.000 1.224 20 G CA -0.237 44.549 45.100 -0.523 0.000 0.891 20 G HN 0.111 nan 8.290 nan 0.000 0.561 21 F N -1.474 118.480 119.950 0.006 0.000 2.643 21 F HA 0.561 5.088 4.527 0.000 0.000 0.314 21 F C 0.223 176.069 175.800 0.078 0.000 1.096 21 F CA -0.950 57.083 58.000 0.056 0.000 0.953 21 F CB 2.522 41.546 39.000 0.041 0.000 1.345 21 F HN 0.171 nan 8.300 nan 0.000 0.468 22 K N 0.678 121.271 120.400 0.321 0.000 2.427 22 K HA 0.553 4.873 4.320 -0.000 0.000 0.252 22 K C -1.620 175.072 176.600 0.154 0.000 0.931 22 K CA -0.973 55.367 56.287 0.088 0.000 0.793 22 K CB 2.449 34.964 32.500 0.024 0.000 1.211 22 K HN 0.745 nan 8.250 nan 0.000 0.426 23 H N -0.392 118.757 119.070 0.131 0.000 2.949 23 H HA 0.532 5.088 4.556 0.000 0.000 0.356 23 H C -1.225 173.917 175.328 -0.310 0.000 1.212 23 H CA -1.133 54.889 56.048 -0.043 0.000 1.136 23 H CB 1.274 31.040 29.762 0.006 0.000 1.869 23 H HN 0.377 nan 8.280 nan 0.000 0.556 24 K N -0.189 120.091 120.400 -0.200 0.000 2.210 24 K HA 0.358 4.678 4.320 -0.000 0.000 0.236 24 K C -0.794 175.391 176.600 -0.692 0.000 1.016 24 K CA -0.758 55.258 56.287 -0.452 0.000 0.913 24 K CB 0.776 33.163 32.500 -0.188 0.000 1.141 24 K HN 0.726 nan 8.250 nan 0.000 0.462 25 H N -0.777 118.346 119.070 0.089 0.000 2.771 25 H HA 0.484 5.040 4.556 -0.000 0.000 0.367 25 H C -0.784 174.553 175.328 0.015 0.000 1.172 25 H CA -0.791 55.298 56.048 0.069 0.000 1.186 25 H CB 1.837 31.650 29.762 0.086 0.000 1.790 25 H HN 0.718 nan 8.280 nan 0.000 0.556 26 A N 0.578 123.462 122.820 0.107 0.000 2.269 26 A HA 0.425 4.745 4.320 -0.000 0.000 0.319 26 A C -0.083 177.520 177.584 0.030 0.000 1.110 26 A CA -0.554 51.501 52.037 0.030 0.000 0.847 26 A CB 0.017 19.029 19.000 0.020 0.000 1.161 26 A HN 0.905 nan 8.150 nan 0.000 0.497 27 N N -1.257 117.433 118.700 -0.016 0.000 2.862 27 N HA -0.122 4.618 4.740 -0.000 0.000 0.246 27 N C -0.170 175.309 175.510 -0.052 0.000 1.111 27 N CA 1.069 54.099 53.050 -0.034 0.000 0.688 27 N CB -1.854 36.630 38.487 -0.005 0.000 1.018 27 N HN 0.536 nan 8.380 nan 0.000 0.556 28 L N -1.608 119.567 121.223 -0.080 0.000 2.858 28 L HA 0.227 4.567 4.340 -0.000 0.000 0.251 28 L C 0.296 177.089 176.870 -0.128 0.000 1.149 28 L CA 0.075 54.872 54.840 -0.072 0.000 0.955 28 L CB 0.285 42.325 42.059 -0.032 0.000 1.289 28 L HN 0.054 nan 8.230 nan 0.000 0.542 29 R N 0.562 120.915 120.500 -0.245 0.000 2.439 29 R HA 0.401 4.740 4.340 -0.000 0.000 0.310 29 R C -0.607 175.232 176.300 -0.768 0.000 0.955 29 R CA -0.702 55.193 56.100 -0.342 0.000 0.853 29 R CB 1.050 31.166 30.300 -0.307 0.000 1.171 29 R HN 0.311 nan 8.270 nan 0.000 0.449 30 H N -0.345 118.723 119.070 -0.003 0.000 2.779 30 H HA -0.279 4.277 4.556 0.000 0.000 0.328 30 H C 0.374 175.700 175.328 -0.003 0.000 1.197 30 H CA 0.302 56.348 56.048 -0.004 0.000 1.137 30 H CB -0.542 29.218 29.762 -0.004 0.000 1.035 30 H HN 0.819 nan 8.280 nan 0.000 0.769 31 I N -1.089 119.614 120.570 0.221 0.000 6.822 31 I HA -0.271 3.899 4.170 -0.000 0.000 0.126 31 I C 0.032 176.184 176.117 0.059 0.000 1.756 31 I CA 1.184 62.564 61.300 0.133 0.000 2.250 31 I CB -0.889 37.214 38.000 0.171 0.000 3.407 31 I HN 0.519 nan 8.210 nan 0.000 0.229 32 L N 1.789 123.032 121.223 0.033 0.000 2.640 32 L HA 0.112 4.452 4.340 -0.000 0.000 0.230 32 L C 1.690 178.560 176.870 0.001 0.000 1.123 32 L CA 0.875 55.718 54.840 0.005 0.000 0.900 32 L CB 0.256 42.312 42.059 -0.004 0.000 1.146 32 L HN 0.572 nan 8.230 nan 0.000 0.484 33 T N -1.480 113.079 114.554 0.008 0.000 2.985 33 T HA 0.109 4.459 4.350 -0.000 0.000 0.254 33 T C 1.471 176.173 174.700 0.003 0.000 1.021 33 T CA 0.329 62.431 62.100 0.003 0.000 0.957 33 T CB 0.274 69.146 68.868 0.006 0.000 1.047 33 T HN 0.135 nan 8.240 nan 0.000 0.511 34 K N 0.480 120.885 120.400 0.009 0.000 2.355 34 K HA 0.267 4.587 4.320 -0.000 0.000 0.198 34 K C 0.138 176.742 176.600 0.007 0.000 1.039 34 K CA 0.064 56.357 56.287 0.009 0.000 1.075 34 K CB 0.778 33.287 32.500 0.016 0.000 0.870 34 K HN 0.167 nan 8.250 nan 0.000 0.540 35 K N 1.375 121.776 120.400 0.003 0.000 2.130 35 K HA 0.388 4.708 4.320 -0.000 0.000 0.268 35 K C -0.375 176.213 176.600 -0.020 0.000 0.983 35 K CA -0.539 55.743 56.287 -0.008 0.000 0.893 35 K CB 1.676 34.168 32.500 -0.013 0.000 1.066 35 K HN -0.020 nan 8.250 nan 0.000 0.450 36 A N 1.785 124.587 122.820 -0.031 0.000 2.498 36 A HA 0.021 4.341 4.320 -0.000 0.000 0.239 36 A C 0.927 178.469 177.584 -0.071 0.000 1.068 36 A CA -0.038 51.971 52.037 -0.047 0.000 0.766 36 A CB -0.035 18.934 19.000 -0.052 0.000 1.003 36 A HN 0.822 nan 8.150 nan 0.000 0.497 37 T N 1.098 115.612 114.554 -0.066 0.000 3.025 37 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 37 T C 1.671 176.285 174.700 -0.142 0.000 1.126 37 T CA 1.648 63.701 62.100 -0.079 0.000 1.105 37 T CB -0.072 68.765 68.868 -0.052 0.000 0.884 37 T HN 0.757 nan 8.240 nan 0.000 0.522 38 K N 0.825 121.114 120.400 -0.186 0.000 2.211 38 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 38 K C 2.404 178.635 176.600 -0.615 0.000 1.052 38 K CA 0.198 56.273 56.287 -0.354 0.000 0.973 38 K CB 0.093 32.491 32.500 -0.169 0.000 0.766 38 K HN 0.140 nan 8.250 nan 0.000 0.466 39 R N 0.915 121.241 120.500 -0.290 0.000 2.066 39 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 39 R C 2.386 178.574 176.300 -0.186 0.000 1.131 39 R CA 1.599 57.578 56.100 -0.202 0.000 0.955 39 R CB -0.085 30.169 30.300 -0.076 0.000 0.851 39 R HN 0.096 nan 8.270 nan 0.000 0.432 40 K N 0.739 121.050 120.400 -0.148 0.000 2.057 40 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 40 K C 2.163 178.707 176.600 -0.092 0.000 1.049 40 K CA 1.480 57.716 56.287 -0.086 0.000 0.931 40 K CB -0.057 32.401 32.500 -0.070 0.000 0.714 40 K HN -0.012 nan 8.250 nan 0.000 0.440 41 R N 0.044 120.430 120.500 -0.191 0.000 2.105 41 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 41 R C 0.744 177.098 176.300 0.089 0.000 1.135 41 R CA 1.784 57.828 56.100 -0.092 0.000 0.967 41 R CB -0.166 30.044 30.300 -0.149 0.000 0.861 41 R HN 0.488 nan 8.270 nan 0.000 0.442 42 H N -0.866 118.199 119.070 -0.008 0.000 2.660 42 H HA 0.169 4.725 4.556 -0.000 0.000 0.310 42 H C 0.519 175.816 175.328 -0.052 0.000 1.080 42 H CA -0.234 55.796 56.048 -0.031 0.000 1.145 42 H CB 0.370 30.114 29.762 -0.030 0.000 1.432 42 H HN 0.198 nan 8.280 nan 0.000 0.542 43 L N -1.229 120.054 121.223 0.100 0.000 4.478 43 L HA 0.060 4.400 4.340 -0.000 0.000 0.444 43 L C 1.969 178.952 176.870 0.188 0.000 1.013 43 L CA 0.095 54.995 54.840 0.100 0.000 1.688 43 L CB 0.268 42.386 42.059 0.099 0.000 1.834 43 L HN 0.095 nan 8.230 nan 0.000 0.629 44 R N 1.616 122.188 120.500 0.121 0.000 2.075 44 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 44 R C -1.334 175.041 176.300 0.126 0.000 1.126 44 R CA 0.826 56.988 56.100 0.103 0.000 0.963 44 R CB -0.623 29.712 30.300 0.058 0.000 0.858 44 R HN 0.199 nan 8.270 nan 0.000 0.435 45 P HA 0.201 nan 4.420 nan 0.000 0.280 45 P C -1.154 176.271 177.300 0.208 0.000 1.272 45 P CA -0.379 62.793 63.100 0.119 0.000 0.819 45 P CB 0.820 32.567 31.700 0.078 0.000 1.122 46 K N -0.152 120.339 120.400 0.152 0.000 2.107 46 K HA 0.721 5.041 4.320 -0.000 0.000 0.251 46 K C -0.070 176.658 176.600 0.215 0.000 1.012 46 K CA -0.384 56.005 56.287 0.169 0.000 0.920 46 K CB 0.738 33.269 32.500 0.052 0.000 1.033 46 K HN 0.705 nan 8.250 nan 0.000 0.478 47 A N 1.216 124.146 122.820 0.182 0.000 2.589 47 A HA 0.424 4.744 4.320 -0.000 0.000 0.296 47 A C -0.791 176.695 177.584 -0.163 0.000 1.062 47 A CA -0.771 51.300 52.037 0.058 0.000 0.686 47 A CB 1.321 20.356 19.000 0.058 0.000 1.282 47 A HN 0.734 nan 8.150 nan 0.000 0.404 48 M N 2.159 121.697 119.600 -0.104 0.000 2.226 48 M HA 0.398 4.878 4.480 -0.000 0.000 0.324 48 M C 0.804 177.063 176.300 -0.068 0.000 1.112 48 M CA -0.318 54.919 55.300 -0.105 0.000 1.176 48 M CB 0.801 33.378 32.600 -0.040 0.000 1.430 48 M HN 1.044 nan 8.290 nan 0.000 0.462 49 V N 1.766 121.721 119.914 0.067 0.000 3.702 49 V HA -0.004 4.116 4.120 -0.000 0.000 0.300 49 V C 0.388 176.591 176.094 0.182 0.000 1.142 49 V CA 0.332 62.804 62.300 0.286 0.000 1.252 49 V CB 0.302 32.292 31.823 0.278 0.000 1.086 49 V HN 0.997 nan 8.190 nan 0.000 0.496 50 S N -0.661 115.144 115.700 0.176 0.000 2.666 50 S HA 0.256 4.726 4.470 -0.000 0.000 0.239 50 S C -0.232 174.412 174.600 0.073 0.000 1.031 50 S CA -0.402 57.862 58.200 0.107 0.000 1.015 50 S CB -0.216 63.047 63.200 0.104 0.000 0.981 50 S HN 0.877 nan 8.310 nan 0.000 0.547 51 K N 0.249 120.694 120.400 0.074 0.000 5.226 51 K HA -0.146 4.174 4.320 -0.000 0.000 0.572 51 K C 0.712 177.335 176.600 0.038 0.000 2.579 51 K CA 1.111 57.426 56.287 0.047 0.000 2.030 51 K CB -1.482 31.033 32.500 0.026 0.000 2.527 51 K HN 0.818 nan 8.250 nan 0.000 0.150 52 G N 0.782 109.598 108.800 0.027 0.000 2.132 52 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.228 52 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.228 52 G C 0.080 174.995 174.900 0.024 0.000 1.000 52 G CA 1.434 46.547 45.100 0.022 0.000 0.693 52 G HN 0.838 nan 8.290 nan 0.000 0.515 53 D N -2.408 118.007 120.400 0.025 0.000 2.292 53 D HA 0.159 4.799 4.640 -0.000 0.000 0.322 53 D C 1.684 177.982 176.300 -0.005 0.000 1.087 53 D CA 0.086 54.097 54.000 0.019 0.000 0.857 53 D CB -0.365 40.460 40.800 0.042 0.000 1.445 53 D HN 0.229 nan 8.370 nan 0.000 0.528 54 L N 1.826 123.057 121.223 0.013 0.000 2.017 54 L HA 0.229 4.569 4.340 -0.000 0.000 0.208 54 L C 2.137 179.009 176.870 0.003 0.000 1.073 54 L CA 2.301 57.157 54.840 0.026 0.000 0.745 54 L CB -0.785 41.300 42.059 0.043 0.000 0.894 54 L HN 0.286 nan 8.230 nan 0.000 0.432 55 G N -1.429 107.369 108.800 -0.003 0.000 2.776 55 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.209 55 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.209 55 G C 1.126 176.010 174.900 -0.026 0.000 1.145 55 G CA 0.394 45.486 45.100 -0.013 0.000 0.791 55 G HN 0.426 nan 8.290 nan 0.000 0.530 56 L N 0.307 121.507 121.223 -0.039 0.000 2.906 56 L HA 0.208 4.548 4.340 -0.000 0.000 0.255 56 L C 1.556 178.375 176.870 -0.084 0.000 1.166 56 L CA -0.091 54.724 54.840 -0.042 0.000 0.977 56 L CB 0.972 43.020 42.059 -0.018 0.000 1.313 56 L HN 0.155 nan 8.230 nan 0.000 0.549 57 V N -3.032 116.781 119.914 -0.169 0.000 3.432 57 V HA 0.201 4.321 4.120 -0.000 0.000 0.298 57 V C 1.410 177.246 176.094 -0.430 0.000 1.464 57 V CA 0.003 62.068 62.300 -0.391 0.000 1.046 57 V CB 0.291 31.593 31.823 -0.867 0.000 0.887 57 V HN 0.365 nan 8.190 nan 0.000 0.441 58 I N -2.169 118.289 120.570 -0.187 0.000 4.139 58 I HA 0.646 4.816 4.170 -0.000 0.000 0.335 58 I C 1.712 177.780 176.117 -0.083 0.000 1.327 58 I CA 0.783 62.018 61.300 -0.108 0.000 1.112 58 I CB 0.434 38.449 38.000 0.024 0.000 1.058 58 I HN 0.094 nan 8.210 nan 0.000 0.396 59 A N -0.027 122.746 122.820 -0.077 0.000 2.348 59 A HA 0.252 4.572 4.320 -0.000 0.000 0.224 59 A C 1.706 179.265 177.584 -0.040 0.000 1.227 59 A CA 0.198 52.205 52.037 -0.050 0.000 0.885 59 A CB -0.587 18.391 19.000 -0.035 0.000 0.933 59 A HN 0.599 nan 8.150 nan 0.000 0.506 60 C N -0.802 118.463 119.300 -0.059 0.000 3.070 60 C HA 0.480 4.940 4.460 -0.000 0.000 0.280 60 C C 0.340 175.315 174.990 -0.024 0.000 1.264 60 C CA -0.102 58.904 59.018 -0.021 0.000 1.690 60 C CB -0.993 26.762 27.740 0.024 0.000 2.049 60 C HN 0.481 nan 8.230 nan 0.000 0.636 61 L N 1.591 122.768 121.223 -0.078 0.000 2.514 61 L HA 0.274 4.614 4.340 -0.000 0.000 0.257 61 L C -1.984 174.856 176.870 -0.051 0.000 1.101 61 L CA -0.914 53.897 54.840 -0.048 0.000 0.911 61 L CB 1.374 43.348 42.059 -0.142 0.000 1.162 61 L HN -0.137 nan 8.230 nan 0.000 0.477 62 P HA -0.068 nan 4.420 nan 0.000 0.237 62 P C -0.291 176.800 177.300 -0.349 0.000 1.178 62 P CA 0.761 63.734 63.100 -0.210 0.000 0.766 62 P CB 0.059 31.576 31.700 -0.306 0.000 0.876 63 Y N 0.508 120.820 120.300 0.019 0.000 2.402 63 Y HA 0.519 5.069 4.550 -0.000 0.000 0.332 63 Y C 1.065 176.998 175.900 0.055 0.000 0.960 63 Y CA -1.035 57.085 58.100 0.033 0.000 1.228 63 Y CB 0.790 39.264 38.460 0.024 0.000 1.120 63 Y HN -0.047 nan 8.280 nan 0.000 0.491 64 A N 0.000 122.951 122.820 0.219 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.188 52.037 0.252 0.000 0.836 64 A CB 0.000 19.140 19.000 0.233 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486