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 3f52_1_A DATA FIRST_RESID 22 DATA SEQUENCE EPLLREALGA ALRSFRADKG VTLRELAEAS RVSPGYLSEL ERGRKEVSSE DATA SEQUENCE LLASVCHALG ASVADVLIEA AGSMALQ 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 22 E HA 0.000 nan 4.350 nan 0.000 0.000 22 E C 0.000 176.601 176.600 0.001 0.000 0.000 22 E CA 0.000 56.401 56.400 0.002 0.000 0.000 22 E CB 0.000 29.701 29.700 0.001 0.000 0.000 23 P HA 0.121 nan 4.420 nan 0.000 0.269 23 P C -0.616 176.684 177.300 -0.000 0.000 1.217 23 P CA -0.130 62.971 63.100 0.001 0.000 0.783 23 P CB 0.397 32.097 31.700 0.001 0.000 0.898 24 L N 1.729 122.951 121.223 -0.001 0.000 2.461 24 L HA 0.010 4.338 4.340 -0.020 0.000 0.272 24 L C 1.905 178.772 176.870 -0.005 0.000 1.197 24 L CA -0.513 54.325 54.840 -0.002 0.000 0.836 24 L CB 0.039 42.097 42.059 -0.002 0.000 1.105 24 L HN 0.396 nan 8.230 nan 0.000 0.477 25 L N 3.308 124.528 121.223 -0.006 0.000 2.021 25 L HA -0.259 4.069 4.340 -0.020 0.000 0.215 25 L C 2.836 179.697 176.870 -0.014 0.000 1.074 25 L CA 2.109 56.943 54.840 -0.010 0.000 0.760 25 L CB -0.577 41.476 42.059 -0.010 0.000 0.889 25 L HN 0.775 nan 8.230 nan 0.000 0.433 26 R N -0.794 119.698 120.500 -0.013 0.000 2.120 26 R HA -0.176 4.152 4.340 -0.020 0.000 0.234 26 R C 1.921 178.208 176.300 -0.022 0.000 1.123 26 R CA 1.770 57.858 56.100 -0.020 0.000 0.975 26 R CB -0.914 29.377 30.300 -0.015 0.000 0.866 26 R HN 0.503 nan 8.270 nan 0.000 0.446 27 E N 1.089 121.281 120.200 -0.014 0.000 2.072 27 E HA -0.120 4.218 4.350 -0.020 0.000 0.191 27 E C 2.207 178.800 176.600 -0.011 0.000 0.985 27 E CA 1.216 57.609 56.400 -0.012 0.000 0.801 27 E CB -0.100 29.597 29.700 -0.006 0.000 0.750 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 1.111 123.925 122.820 -0.010 0.000 1.873 28 A HA -0.131 4.177 4.320 -0.020 0.000 0.215 28 A C 2.186 179.762 177.584 -0.014 0.000 1.186 28 A CA 0.946 52.979 52.037 -0.006 0.000 0.616 28 A CB -0.612 18.385 19.000 -0.005 0.000 0.823 28 A HN 0.118 nan 8.150 nan 0.000 0.442 29 L N -0.712 120.494 121.223 -0.028 0.000 2.046 29 L HA -0.132 4.196 4.340 -0.020 0.000 0.208 29 L C 2.830 179.669 176.870 -0.051 0.000 1.077 29 L CA 1.175 55.986 54.840 -0.047 0.000 0.747 29 L CB -0.800 41.227 42.059 -0.053 0.000 0.896 29 L HN 0.508 nan 8.230 nan 0.000 0.432 30 G N -0.614 108.160 108.800 -0.043 0.000 2.402 30 G HA2 -0.204 3.744 3.960 -0.020 0.000 0.216 30 G HA3 -0.204 3.744 3.960 -0.020 0.000 0.216 30 G C 1.767 176.654 174.900 -0.021 0.000 1.162 30 G CA 0.720 45.793 45.100 -0.045 0.000 0.777 30 G HN 0.456 nan 8.290 nan 0.000 0.539 31 A N 1.115 123.931 122.820 -0.006 0.000 1.933 31 A HA 0.289 4.597 4.320 -0.020 0.000 0.218 31 A C 2.777 180.388 177.584 0.045 0.000 1.175 31 A CA 2.150 54.196 52.037 0.015 0.000 0.628 31 A CB -0.663 18.347 19.000 0.015 0.000 0.814 31 A HN 0.714 nan 8.150 nan 0.000 0.444 32 A N -0.194 122.649 122.820 0.038 0.000 1.873 32 A HA -0.013 4.295 4.320 -0.020 0.000 0.215 32 A C 2.151 179.795 177.584 0.100 0.000 1.186 32 A CA 1.414 53.503 52.037 0.088 0.000 0.616 32 A CB -0.604 18.396 19.000 0.000 0.000 0.823 32 A HN 0.460 nan 8.150 nan 0.000 0.442 33 L N -1.003 120.212 121.223 -0.013 0.000 2.042 33 L HA -0.215 4.113 4.340 -0.020 0.000 0.210 33 L C 2.773 179.685 176.870 0.071 0.000 1.076 33 L CA 1.771 56.602 54.840 -0.014 0.000 0.749 33 L CB -0.421 41.603 42.059 -0.058 0.000 0.893 33 L HN 0.411 nan 8.230 nan 0.000 0.432 34 R N 0.160 120.692 120.500 0.054 0.000 2.073 34 R HA -0.124 4.204 4.340 -0.020 0.000 0.234 34 R C 2.338 178.689 176.300 0.085 0.000 1.134 34 R CA 2.087 58.218 56.100 0.051 0.000 0.952 34 R CB -0.721 29.596 30.300 0.028 0.000 0.850 34 R HN 0.153 nan 8.270 nan 0.000 0.433 35 S N -0.078 115.695 115.700 0.122 0.000 2.359 35 S HA -0.096 4.362 4.470 -0.020 0.000 0.224 35 S C 1.635 176.306 174.600 0.118 0.000 1.035 35 S CA 1.475 59.742 58.200 0.112 0.000 1.018 35 S CB -0.407 62.875 63.200 0.135 0.000 0.876 35 S HN 0.275 nan 8.310 nan 0.000 0.448 36 F N 1.508 121.449 119.950 -0.013 0.000 2.186 36 F HA 0.040 4.555 4.527 -0.019 0.000 0.299 36 F C 2.467 178.258 175.800 -0.014 0.000 1.090 36 F CA 0.896 58.888 58.000 -0.013 0.000 1.307 36 F CB -0.399 38.593 39.000 -0.014 0.000 1.019 36 F HN 0.071 nan 8.300 nan 0.000 0.489 37 R N 0.386 120.988 120.500 0.170 0.000 2.081 37 R HA -0.142 4.186 4.340 -0.020 0.000 0.235 37 R C 2.364 178.688 176.300 0.041 0.000 1.131 37 R CA 1.336 57.486 56.100 0.083 0.000 0.960 37 R CB -0.487 29.848 30.300 0.057 0.000 0.856 37 R HN 0.223 nan 8.270 nan 0.000 0.436 38 A N 1.266 124.105 122.820 0.031 0.000 1.883 38 A HA -0.205 4.103 4.320 -0.020 0.000 0.217 38 A C 1.680 179.253 177.584 -0.019 0.000 1.186 38 A CA 1.995 54.035 52.037 0.004 0.000 0.624 38 A CB -0.665 18.336 19.000 0.001 0.000 0.822 38 A HN 0.405 nan 8.150 nan 0.000 0.444 39 D N -0.373 120.000 120.400 -0.045 0.000 2.149 39 D HA -0.104 4.524 4.640 -0.020 0.000 0.198 39 D C 1.725 177.989 176.300 -0.060 0.000 0.990 39 D CA 1.238 55.188 54.000 -0.084 0.000 0.839 39 D CB -0.185 40.505 40.800 -0.183 0.000 0.948 39 D HN 0.484 nan 8.370 nan 0.000 0.460 40 K N -0.554 119.827 120.400 -0.031 0.000 2.426 40 K HA 0.136 4.444 4.320 -0.020 0.000 0.193 40 K C 0.961 177.555 176.600 -0.009 0.000 1.028 40 K CA 0.476 56.754 56.287 -0.015 0.000 1.047 40 K CB 0.553 33.059 32.500 0.009 0.000 0.821 40 K HN 0.131 nan 8.250 nan 0.000 0.513 41 G N 1.792 110.587 108.800 -0.008 0.000 2.221 41 G HA2 -0.229 3.719 3.960 -0.020 0.000 0.265 41 G HA3 -0.229 3.719 3.960 -0.020 0.000 0.265 41 G C 0.013 174.913 174.900 0.001 0.000 1.041 41 G CA 0.084 45.181 45.100 -0.005 0.000 0.807 41 G HN 0.121 nan 8.290 nan 0.000 0.502 42 V N 1.340 121.258 119.914 0.007 0.000 2.509 42 V HA 0.647 4.755 4.120 -0.020 0.000 0.284 42 V C 1.264 177.364 176.094 0.011 0.000 1.047 42 V CA 0.047 62.353 62.300 0.010 0.000 0.952 42 V CB 1.493 33.325 31.823 0.016 0.000 0.988 42 V HN 0.718 nan 8.190 nan 0.000 0.469 43 T N 2.234 116.793 114.554 0.010 0.000 2.868 43 T HA 0.261 4.600 4.350 -0.020 0.000 0.292 43 T C 1.009 175.716 174.700 0.012 0.000 1.028 43 T CA -0.379 61.727 62.100 0.010 0.000 1.059 43 T CB 0.982 69.855 68.868 0.009 0.000 0.991 43 T HN 0.396 nan 8.240 nan 0.000 0.531 44 L N 1.284 122.514 121.223 0.011 0.000 2.042 44 L HA 0.016 4.344 4.340 -0.020 0.000 0.210 44 L C 2.929 179.809 176.870 0.015 0.000 1.076 44 L CA 1.660 56.507 54.840 0.011 0.000 0.749 44 L CB -0.575 41.491 42.059 0.010 0.000 0.893 44 L HN 0.717 nan 8.230 nan 0.000 0.432 45 R N -0.733 119.776 120.500 0.016 0.000 2.092 45 R HA -0.174 4.154 4.340 -0.020 0.000 0.231 45 R C 2.250 178.561 176.300 0.019 0.000 1.119 45 R CA 1.488 57.599 56.100 0.018 0.000 0.970 45 R CB -0.324 29.985 30.300 0.016 0.000 0.864 45 R HN 0.525 nan 8.270 nan 0.000 0.440 46 E N 0.706 120.916 120.200 0.016 0.000 2.031 46 E HA -0.214 4.124 4.350 -0.020 0.000 0.193 46 E C 1.860 178.471 176.600 0.019 0.000 0.994 46 E CA 1.028 57.438 56.400 0.016 0.000 0.800 46 E CB 0.002 29.710 29.700 0.013 0.000 0.752 46 E HN 0.090 nan 8.360 nan 0.000 0.447 47 L N 0.684 121.918 121.223 0.018 0.000 2.046 47 L HA -0.065 4.263 4.340 -0.020 0.000 0.208 47 L C 2.198 179.082 176.870 0.024 0.000 1.077 47 L CA 2.117 56.969 54.840 0.020 0.000 0.747 47 L CB -0.761 41.308 42.059 0.017 0.000 0.896 47 L HN 0.201 nan 8.230 nan 0.000 0.432 48 A N -0.711 122.124 122.820 0.026 0.000 1.883 48 A HA -0.265 4.044 4.320 -0.020 0.000 0.217 48 A C 2.274 179.884 177.584 0.042 0.000 1.186 48 A CA 1.839 53.898 52.037 0.037 0.000 0.624 48 A CB -0.740 18.285 19.000 0.042 0.000 0.822 48 A HN 0.529 nan 8.150 nan 0.000 0.444 49 E N 0.211 120.431 120.200 0.034 0.000 2.072 49 E HA -0.023 4.315 4.350 -0.020 0.000 0.191 49 E C 1.960 178.580 176.600 0.034 0.000 0.985 49 E CA 1.513 57.932 56.400 0.032 0.000 0.801 49 E CB -0.496 29.220 29.700 0.025 0.000 0.750 49 E HN 0.456 nan 8.360 nan 0.000 0.452 50 A N -0.234 122.606 122.820 0.033 0.000 1.972 50 A HA -0.112 4.196 4.320 -0.020 0.000 0.219 50 A C 2.250 179.863 177.584 0.049 0.000 1.169 50 A CA 1.740 53.800 52.037 0.038 0.000 0.635 50 A CB -0.410 18.609 19.000 0.032 0.000 0.810 50 A HN 0.247 nan 8.150 nan 0.000 0.446 51 S N -1.253 114.476 115.700 0.048 0.000 2.593 51 S HA 0.149 4.607 4.470 -0.020 0.000 0.217 51 S C 0.581 175.215 174.600 0.057 0.000 0.966 51 S CA 0.059 58.291 58.200 0.055 0.000 0.914 51 S CB -0.090 63.140 63.200 0.050 0.000 0.776 51 S HN 0.582 nan 8.310 nan 0.000 0.523 52 R N 0.135 120.665 120.500 0.050 0.000 3.651 52 R HA -0.138 4.190 4.340 -0.020 0.000 0.292 52 R C -0.224 176.109 176.300 0.056 0.000 1.161 52 R CA 0.700 56.826 56.100 0.044 0.000 0.787 52 R CB -2.465 27.855 30.300 0.034 0.000 1.249 52 R HN 0.438 nan 8.270 nan 0.000 0.476 53 V N -3.393 116.569 119.914 0.079 0.000 3.158 53 V HA 0.792 4.900 4.120 -0.020 0.000 0.315 53 V C 0.603 176.760 176.094 0.106 0.000 1.148 53 V CA -0.393 61.979 62.300 0.120 0.000 1.042 53 V CB 2.105 34.076 31.823 0.246 0.000 1.101 53 V HN 0.242 nan 8.190 nan 0.000 0.448 54 S N 0.791 116.565 115.700 0.124 0.000 2.601 54 S HA 0.494 4.952 4.470 -0.020 0.000 0.271 54 S C -1.400 173.267 174.600 0.113 0.000 1.305 54 S CA -0.659 57.598 58.200 0.095 0.000 1.022 54 S CB 1.089 64.331 63.200 0.071 0.000 0.940 54 S HN 0.813 nan 8.310 nan 0.000 0.525 55 P HA 0.053 nan 4.420 nan 0.000 0.221 55 P C 1.603 178.940 177.300 0.061 0.000 1.150 55 P CA 1.375 64.507 63.100 0.055 0.000 0.800 55 P CB -0.548 31.174 31.700 0.036 0.000 0.787 56 G N -0.577 108.268 108.800 0.075 0.000 2.418 56 G HA2 -0.308 3.640 3.960 -0.020 0.000 0.217 56 G HA3 -0.308 3.640 3.960 -0.020 0.000 0.217 56 G C 1.615 176.590 174.900 0.125 0.000 1.158 56 G CA 0.483 45.630 45.100 0.079 0.000 0.771 56 G HN 0.164 nan 8.290 nan 0.000 0.545 57 Y N 0.820 121.122 120.300 0.004 0.000 2.181 57 Y HA -0.056 4.481 4.550 -0.022 0.000 0.288 57 Y C 2.481 178.383 175.900 0.004 0.000 1.146 57 Y CA 1.197 59.299 58.100 0.003 0.000 1.164 57 Y CB -0.537 37.925 38.460 0.003 0.000 0.982 57 Y HN 0.133 nan 8.280 nan 0.000 0.515 58 L N -0.412 120.787 121.223 -0.040 0.000 2.046 58 L HA -0.169 4.159 4.340 -0.020 0.000 0.208 58 L C 2.726 179.532 176.870 -0.108 0.000 1.077 58 L CA 2.275 57.034 54.840 -0.135 0.000 0.747 58 L CB -1.424 40.608 42.059 -0.044 0.000 0.896 58 L HN 0.338 nan 8.230 nan 0.000 0.432 59 S N -0.806 114.870 115.700 -0.041 0.000 2.359 59 S HA -0.249 4.209 4.470 -0.020 0.000 0.224 59 S C 1.899 176.475 174.600 -0.040 0.000 1.035 59 S CA 1.687 59.871 58.200 -0.027 0.000 1.018 59 S CB -0.330 62.872 63.200 0.002 0.000 0.876 59 S HN 0.641 nan 8.310 nan 0.000 0.448 60 E N 0.546 120.725 120.200 -0.035 0.000 2.085 60 E HA -0.135 4.203 4.350 -0.020 0.000 0.194 60 E C 2.166 178.712 176.600 -0.090 0.000 0.994 60 E CA 1.563 57.946 56.400 -0.030 0.000 0.801 60 E CB -0.308 29.415 29.700 0.038 0.000 0.743 60 E HN 0.503 nan 8.360 nan 0.000 0.453 61 L N 0.888 121.989 121.223 -0.204 0.000 2.017 61 L HA -0.213 4.115 4.340 -0.020 0.000 0.208 61 L C 2.378 179.176 176.870 -0.122 0.000 1.073 61 L CA 1.303 56.011 54.840 -0.221 0.000 0.745 61 L CB -0.392 41.447 42.059 -0.367 0.000 0.894 61 L HN 0.129 nan 8.230 nan 0.000 0.432 62 E N 0.019 120.160 120.200 -0.100 0.000 2.160 62 E HA -0.208 4.130 4.350 -0.020 0.000 0.195 62 E C 1.909 178.488 176.600 -0.036 0.000 0.991 62 E CA 0.963 57.329 56.400 -0.056 0.000 0.810 62 E CB -0.001 29.676 29.700 -0.038 0.000 0.742 62 E HN 0.435 nan 8.360 nan 0.000 0.466 63 R N -0.589 119.891 120.500 -0.034 0.000 2.359 63 R HA 0.105 4.433 4.340 -0.020 0.000 0.231 63 R C 0.816 177.105 176.300 -0.019 0.000 0.913 63 R CA 0.419 56.508 56.100 -0.019 0.000 1.075 63 R CB 0.696 30.990 30.300 -0.011 0.000 1.087 63 R HN 0.177 nan 8.270 nan 0.000 0.515 64 G N 1.812 110.594 108.800 -0.030 0.000 2.176 64 G HA2 -0.295 3.653 3.960 -0.020 0.000 0.252 64 G HA3 -0.295 3.653 3.960 -0.020 0.000 0.252 64 G C 0.852 175.744 174.900 -0.013 0.000 1.024 64 G CA 0.070 45.156 45.100 -0.023 0.000 0.755 64 G HN 0.232 nan 8.290 nan 0.000 0.507 65 R N -0.617 119.876 120.500 -0.012 0.000 2.240 65 R HA 0.118 4.447 4.340 -0.020 0.000 0.203 65 R C 0.811 177.124 176.300 0.021 0.000 1.011 65 R CA 0.883 56.987 56.100 0.007 0.000 1.007 65 R CB 0.087 30.397 30.300 0.016 0.000 0.911 65 R HN 0.416 nan 8.270 nan 0.000 0.468 66 K N 0.984 121.391 120.400 0.012 0.000 2.502 66 K HA 0.249 4.557 4.320 -0.020 0.000 0.257 66 K C -0.346 176.262 176.600 0.014 0.000 0.938 66 K CA -0.731 55.582 56.287 0.042 0.000 0.819 66 K CB 2.229 34.789 32.500 0.100 0.000 1.333 66 K HN -0.169 nan 8.250 nan 0.000 0.434 67 E N 1.248 121.467 120.200 0.032 0.000 2.413 67 E HA 0.078 4.416 4.350 -0.020 0.000 0.263 67 E C -0.244 176.359 176.600 0.005 0.000 1.015 67 E CA -0.089 56.320 56.400 0.015 0.000 0.916 67 E CB 0.769 30.483 29.700 0.023 0.000 0.947 67 E HN 0.176 nan 8.360 nan 0.000 0.440 68 V N 3.104 123.007 119.914 -0.018 0.000 2.288 68 V HA 0.057 4.165 4.120 -0.020 0.000 0.266 68 V C 0.718 176.804 176.094 -0.013 0.000 1.048 68 V CA -0.606 61.674 62.300 -0.034 0.000 0.842 68 V CB 0.503 32.290 31.823 -0.059 0.000 1.064 68 V HN 0.661 nan 8.190 nan 0.000 0.472 69 S N 3.631 119.337 115.700 0.010 0.000 2.584 69 S HA 0.129 4.587 4.470 -0.020 0.000 0.270 69 S C 1.419 176.019 174.600 -0.000 0.000 1.346 69 S CA 0.202 58.410 58.200 0.013 0.000 1.018 69 S CB 1.216 64.434 63.200 0.031 0.000 0.899 69 S HN 0.577 nan 8.310 nan 0.000 0.542 70 S N 1.797 117.495 115.700 -0.002 0.000 2.365 70 S HA -0.152 4.306 4.470 -0.020 0.000 0.225 70 S C 1.765 176.361 174.600 -0.007 0.000 1.039 70 S CA 1.949 60.144 58.200 -0.009 0.000 1.033 70 S CB -0.678 62.518 63.200 -0.007 0.000 0.887 70 S HN 0.862 nan 8.310 nan 0.000 0.447 71 E N 0.767 120.967 120.200 0.001 0.000 2.072 71 E HA -0.020 4.318 4.350 -0.020 0.000 0.191 71 E C 2.007 178.612 176.600 0.008 0.000 0.985 71 E CA 0.426 56.827 56.400 0.002 0.000 0.801 71 E CB -0.293 29.410 29.700 0.005 0.000 0.750 71 E HN 0.224 nan 8.360 nan 0.000 0.452 72 L N 0.463 121.697 121.223 0.019 0.000 2.046 72 L HA -0.084 4.244 4.340 -0.020 0.000 0.208 72 L C 2.024 178.893 176.870 -0.001 0.000 1.077 72 L CA 1.318 56.173 54.840 0.026 0.000 0.747 72 L CB -0.658 41.429 42.059 0.046 0.000 0.896 72 L HN 0.199 nan 8.230 nan 0.000 0.432 73 L N -0.052 121.160 121.223 -0.018 0.000 2.012 73 L HA -0.162 4.166 4.340 -0.020 0.000 0.210 73 L C 2.505 179.358 176.870 -0.027 0.000 1.073 73 L CA 2.234 57.051 54.840 -0.038 0.000 0.748 73 L CB -1.142 40.889 42.059 -0.047 0.000 0.891 73 L HN 0.290 nan 8.230 nan 0.000 0.431 74 A N -1.779 121.033 122.820 -0.013 0.000 1.933 74 A HA -0.223 4.086 4.320 -0.020 0.000 0.218 74 A C 2.533 180.135 177.584 0.031 0.000 1.175 74 A CA 1.957 53.995 52.037 0.002 0.000 0.628 74 A CB -1.073 17.923 19.000 -0.006 0.000 0.814 74 A HN 0.564 nan 8.150 nan 0.000 0.444 75 S N -0.710 115.005 115.700 0.024 0.000 2.368 75 S HA -0.104 4.354 4.470 -0.020 0.000 0.224 75 S C 1.906 176.548 174.600 0.070 0.000 1.029 75 S CA 1.556 59.784 58.200 0.047 0.000 0.988 75 S CB -0.468 62.750 63.200 0.030 0.000 0.838 75 S HN 0.276 nan 8.310 nan 0.000 0.462 76 V N 1.209 121.142 119.914 0.032 0.000 2.358 76 V HA -0.178 3.930 4.120 -0.020 0.000 0.246 76 V C 2.710 178.812 176.094 0.013 0.000 1.047 76 V CA 1.804 64.113 62.300 0.016 0.000 1.035 76 V CB -1.058 30.754 31.823 -0.019 0.000 0.658 76 V HN 0.667 nan 8.190 nan 0.000 0.452 77 C N -0.706 118.593 119.300 -0.002 0.000 2.429 77 C HA -0.198 4.250 4.460 -0.020 0.000 0.277 77 C C 2.685 177.693 174.990 0.030 0.000 1.262 77 C CA 1.283 60.292 59.018 -0.015 0.000 1.733 77 C CB -1.414 26.298 27.740 -0.047 0.000 2.010 77 C HN 0.674 nan 8.230 nan 0.000 0.483 78 H N 0.876 119.938 119.070 -0.014 0.000 2.353 78 H HA -0.127 4.430 4.556 0.002 0.000 0.300 78 H C 2.292 177.624 175.328 0.007 0.000 1.090 78 H CA 1.943 57.990 56.048 -0.001 0.000 1.327 78 H CB -0.124 29.638 29.762 -0.001 0.000 1.383 78 H HN 0.434 nan 8.280 nan 0.000 0.508 79 A N 1.032 123.879 122.820 0.045 0.000 1.933 79 A HA -0.077 4.231 4.320 -0.020 0.000 0.218 79 A C 2.665 180.231 177.584 -0.031 0.000 1.175 79 A CA 0.880 52.920 52.037 0.005 0.000 0.628 79 A CB -0.735 18.293 19.000 0.047 0.000 0.814 79 A HN 0.441 nan 8.150 nan 0.000 0.444 80 L N -1.146 120.069 121.223 -0.013 0.000 2.465 80 L HA 0.058 4.386 4.340 -0.020 0.000 0.224 80 L C 1.680 178.549 176.870 -0.002 0.000 1.145 80 L CA 0.624 55.469 54.840 0.010 0.000 0.834 80 L CB -0.315 41.771 42.059 0.046 0.000 0.944 80 L HN 0.614 nan 8.230 nan 0.000 0.451 81 G N 0.338 109.100 108.800 -0.063 0.000 2.198 81 G HA2 -0.256 3.693 3.960 -0.020 0.000 0.260 81 G HA3 -0.256 3.693 3.960 -0.020 0.000 0.260 81 G C 0.168 175.078 174.900 0.016 0.000 1.025 81 G CA 0.281 45.344 45.100 -0.060 0.000 0.769 81 G HN 0.539 nan 8.290 nan 0.000 0.507 82 A N -0.228 122.614 122.820 0.038 0.000 2.337 82 A HA 0.895 5.203 4.320 -0.020 0.000 0.329 82 A C 0.567 178.165 177.584 0.022 0.000 1.146 82 A CA 0.538 52.629 52.037 0.090 0.000 0.800 82 A CB 1.180 20.238 19.000 0.096 0.000 1.220 82 A HN 1.891 nan 8.150 nan 0.000 0.472 83 S N 1.551 117.275 115.700 0.039 0.000 2.545 83 S HA 0.305 4.763 4.470 -0.020 0.000 0.275 83 S C 1.014 175.577 174.600 -0.061 0.000 1.299 83 S CA -0.273 57.931 58.200 0.007 0.000 1.048 83 S CB 1.027 64.245 63.200 0.030 0.000 0.938 83 S HN 0.760 nan 8.310 nan 0.000 0.496 84 V N 3.443 123.320 119.914 -0.060 0.000 2.332 84 V HA -0.233 3.875 4.120 -0.020 0.000 0.248 84 V C 2.967 179.006 176.094 -0.092 0.000 1.055 84 V CA 2.455 64.698 62.300 -0.095 0.000 1.038 84 V CB -1.728 30.061 31.823 -0.056 0.000 0.651 84 V HN 1.052 nan 8.190 nan 0.000 0.450 85 A N -0.173 122.621 122.820 -0.043 0.000 1.908 85 A HA -0.286 4.022 4.320 -0.020 0.000 0.218 85 A C 2.022 179.595 177.584 -0.019 0.000 1.181 85 A CA 2.126 54.148 52.037 -0.024 0.000 0.627 85 A CB -0.643 18.357 19.000 -0.001 0.000 0.818 85 A HN 0.570 nan 8.150 nan 0.000 0.445 86 D N -0.347 120.053 120.400 0.000 0.000 2.144 86 D HA -0.094 4.535 4.640 -0.020 0.000 0.199 86 D C 2.035 178.327 176.300 -0.014 0.000 0.984 86 D CA 1.401 55.452 54.000 0.084 0.000 0.834 86 D CB -0.302 40.641 40.800 0.238 0.000 0.955 86 D HN 0.255 nan 8.370 nan 0.000 0.465 87 V N 1.339 121.046 119.914 -0.345 0.000 2.427 87 V HA -0.184 3.924 4.120 -0.020 0.000 0.248 87 V C 2.622 178.606 176.094 -0.184 0.000 1.051 87 V CA 0.930 62.914 62.300 -0.526 0.000 1.048 87 V CB -0.362 31.086 31.823 -0.624 0.000 0.666 87 V HN 0.204 nan 8.190 nan 0.000 0.456 88 L N -0.707 120.448 121.223 -0.113 0.000 2.046 88 L HA -0.172 4.157 4.340 -0.020 0.000 0.208 88 L C 2.383 179.245 176.870 -0.013 0.000 1.077 88 L CA 1.670 56.478 54.840 -0.054 0.000 0.747 88 L CB -0.582 41.453 42.059 -0.040 0.000 0.896 88 L HN 0.266 nan 8.230 nan 0.000 0.432 89 I N 0.070 120.646 120.570 0.010 0.000 2.163 89 I HA -0.295 3.864 4.170 -0.020 0.000 0.243 89 I C 2.672 178.823 176.117 0.057 0.000 1.085 89 I CA 1.342 62.664 61.300 0.037 0.000 1.347 89 I CB -0.199 37.834 38.000 0.055 0.000 1.044 89 I HN 0.266 nan 8.210 nan 0.000 0.408 90 E N 1.466 121.726 120.200 0.100 0.000 2.051 90 E HA -0.222 4.116 4.350 -0.020 0.000 0.192 90 E C 2.098 178.740 176.600 0.071 0.000 0.991 90 E CA 1.801 58.280 56.400 0.132 0.000 0.799 90 E CB -0.229 29.656 29.700 0.307 0.000 0.748 90 E HN 0.412 nan 8.360 nan 0.000 0.449 91 A N 0.822 123.663 122.820 0.034 0.000 1.908 91 A HA -0.088 4.221 4.320 -0.020 0.000 0.218 91 A C 2.469 180.060 177.584 0.012 0.000 1.181 91 A CA 2.319 54.362 52.037 0.011 0.000 0.627 91 A CB -1.115 17.875 19.000 -0.018 0.000 0.818 91 A HN 0.418 nan 8.150 nan 0.000 0.445 92 A N -0.671 122.156 122.820 0.012 0.000 1.930 92 A HA 0.171 4.479 4.320 -0.020 0.000 0.217 92 A C 2.368 179.961 177.584 0.015 0.000 1.175 92 A CA 1.782 53.826 52.037 0.010 0.000 0.627 92 A CB -1.247 17.759 19.000 0.009 0.000 0.815 92 A HN 0.724 nan 8.150 nan 0.000 0.443 93 G N -0.018 108.796 108.800 0.023 0.000 2.408 93 G HA2 -0.158 3.790 3.960 -0.020 0.000 0.217 93 G HA3 -0.158 3.790 3.960 -0.020 0.000 0.217 93 G C 1.893 176.805 174.900 0.020 0.000 1.150 93 G CA 1.582 46.696 45.100 0.023 0.000 0.776 93 G HN 0.853 nan 8.290 nan 0.000 0.542 94 S N -0.149 115.564 115.700 0.023 0.000 2.481 94 S HA 0.083 4.541 4.470 -0.020 0.000 0.231 94 S C 2.238 176.845 174.600 0.012 0.000 0.996 94 S CA 0.935 59.146 58.200 0.019 0.000 0.942 94 S CB -0.201 63.013 63.200 0.023 0.000 0.768 94 S HN 0.339 nan 8.310 nan 0.000 0.520 95 M N 1.388 120.994 119.600 0.010 0.000 2.476 95 M HA 0.332 4.800 4.480 -0.020 0.000 0.262 95 M C 1.132 177.436 176.300 0.006 0.000 1.111 95 M CA 0.268 55.572 55.300 0.007 0.000 1.127 95 M CB -0.355 32.248 32.600 0.005 0.000 1.376 95 M HN 0.368 nan 8.290 nan 0.000 0.465 96 A N 1.397 124.221 122.820 0.007 0.000 2.583 96 A HA 0.001 4.309 4.320 -0.020 0.000 0.249 96 A C 1.006 178.593 177.584 0.005 0.000 1.035 96 A CA 0.475 52.516 52.037 0.006 0.000 0.777 96 A CB -0.164 18.840 19.000 0.007 0.000 0.942 96 A HN 0.529 nan 8.150 nan 0.000 0.516 97 L N 1.025 122.250 121.223 0.004 0.000 2.357 97 L HA 0.082 4.410 4.340 -0.020 0.000 0.211 97 L C 1.546 178.418 176.870 0.003 0.000 1.075 97 L CA 0.646 55.488 54.840 0.003 0.000 0.830 97 L CB -0.175 41.886 42.059 0.003 0.000 0.996 97 L HN 0.841 nan 8.230 nan 0.000 0.467 98 Q N 0.000 119.802 119.800 0.003 0.000 0.000 98 Q HA 0.000 4.328 4.340 -0.020 0.000 0.000 98 Q CA 0.000 55.805 55.803 0.003 0.000 0.000 98 Q CB 0.000 28.740 28.738 0.003 0.000 0.000 98 Q HN 0.000 nan 8.270 nan 0.000 0.000