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 3fry_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDSVEKIVLE LSGLSCHHCV ARVKKALEEA GAKVEKVDLN EAVVAGNKED DATA SEQUENCE VDKYIKAVEA AGYQAKLRSS AWS 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.000 1 G C 0.000 174.901 174.900 0.001 0.000 0.000 1 G CA 0.000 45.101 45.100 0.001 0.000 0.000 2 D N 0.700 121.100 120.400 0.001 0.000 2.372 2 D HA 0.371 5.018 4.640 0.012 0.000 0.243 2 D C 0.339 176.640 176.300 0.001 0.000 1.297 2 D CA 0.510 54.511 54.000 0.001 0.000 0.958 2 D CB 1.313 42.113 40.800 0.001 0.000 1.114 2 D HN 0.099 nan 8.370 nan 0.000 0.496 3 S N -0.374 115.327 115.700 0.001 0.000 2.454 3 S HA 0.412 4.890 4.470 0.012 0.000 0.306 3 S C -0.783 173.818 174.600 0.002 0.000 1.100 3 S CA -0.810 57.391 58.200 0.001 0.000 1.087 3 S CB 0.715 63.916 63.200 0.001 0.000 1.019 3 S HN 0.144 nan 8.310 nan 0.000 0.480 4 V N 5.639 125.554 119.914 0.002 0.000 2.432 4 V HA 0.514 4.641 4.120 0.012 0.000 0.275 4 V C 0.141 176.236 176.094 0.002 0.000 1.043 4 V CA -0.226 62.075 62.300 0.002 0.000 0.925 4 V CB 1.002 32.826 31.823 0.002 0.000 0.985 4 V HN 0.906 nan 8.190 nan 0.000 0.466 5 E N 2.634 122.835 120.200 0.002 0.000 2.416 5 E HA 0.403 4.760 4.350 0.012 0.000 0.273 5 E C -1.054 175.548 176.600 0.002 0.000 0.935 5 E CA -1.148 55.253 56.400 0.002 0.000 0.784 5 E CB 2.705 32.407 29.700 0.002 0.000 1.301 5 E HN 0.530 nan 8.360 nan 0.000 0.454 6 K N 2.109 122.511 120.400 0.002 0.000 2.349 6 K HA 0.299 4.626 4.320 0.012 0.000 0.288 6 K C -0.949 175.652 176.600 0.003 0.000 1.058 6 K CA 0.003 56.292 56.287 0.003 0.000 0.953 6 K CB 0.288 32.790 32.500 0.003 0.000 0.997 6 K HN 0.392 nan 8.250 nan 0.000 0.477 7 I N 4.799 125.371 120.570 0.003 0.000 2.436 7 I HA 0.217 4.395 4.170 0.012 0.000 0.289 7 I C -0.836 175.283 176.117 0.004 0.000 1.010 7 I CA -1.175 60.127 61.300 0.003 0.000 1.098 7 I CB 2.086 40.088 38.000 0.003 0.000 1.266 7 I HN 0.274 nan 8.210 nan 0.000 0.434 8 V N 7.355 127.271 119.914 0.004 0.000 2.417 8 V HA 0.477 4.604 4.120 0.012 0.000 0.291 8 V C -0.138 175.958 176.094 0.005 0.000 1.024 8 V CA -0.526 61.777 62.300 0.004 0.000 0.861 8 V CB 1.726 33.551 31.823 0.004 0.000 0.985 8 V HN 0.461 nan 8.190 nan 0.000 0.436 9 L N 4.064 125.290 121.223 0.006 0.000 2.341 9 L HA 0.612 4.959 4.340 0.012 0.000 0.278 9 L C -0.157 176.717 176.870 0.008 0.000 1.005 9 L CA -0.784 54.060 54.840 0.007 0.000 0.818 9 L CB 1.995 44.059 42.059 0.007 0.000 1.259 9 L HN 0.476 nan 8.230 nan 0.000 0.418 10 E N 4.071 124.276 120.200 0.008 0.000 2.289 10 E HA 0.469 4.826 4.350 0.012 0.000 0.278 10 E C -0.602 176.005 176.600 0.013 0.000 1.032 10 E CA -0.192 56.215 56.400 0.010 0.000 0.854 10 E CB 1.751 31.457 29.700 0.010 0.000 1.046 10 E HN 0.406 nan 8.360 nan 0.000 0.409 11 L N 1.402 122.634 121.223 0.015 0.000 2.334 11 L HA 0.554 4.902 4.340 0.012 0.000 0.270 11 L C 0.342 177.226 176.870 0.023 0.000 1.018 11 L CA -0.774 54.076 54.840 0.017 0.000 0.811 11 L CB 1.602 43.671 42.059 0.016 0.000 1.271 11 L HN 0.536 nan 8.230 nan 0.000 0.443 12 S N -1.087 114.628 115.700 0.024 0.000 2.550 12 S HA 0.762 5.239 4.470 0.012 0.000 0.270 12 S C 0.006 174.624 174.600 0.030 0.000 1.145 12 S CA -0.012 58.207 58.200 0.032 0.000 0.852 12 S CB 1.951 65.171 63.200 0.033 0.000 1.119 12 S HN 1.162 nan 8.310 nan 0.000 0.465 13 G N 0.164 108.985 108.800 0.036 0.000 2.148 13 G HA2 -0.138 3.830 3.960 0.012 0.000 0.203 13 G HA3 -0.138 3.830 3.960 0.012 0.000 0.203 13 G C 0.186 175.099 174.900 0.023 0.000 0.993 13 G CA 0.175 45.295 45.100 0.032 0.000 0.661 13 G HN 0.844 nan 8.290 nan 0.000 0.518 14 L N 0.963 122.197 121.223 0.018 0.000 2.858 14 L HA 0.373 4.720 4.340 0.012 0.000 0.251 14 L C 1.173 178.035 176.870 -0.014 0.000 1.149 14 L CA 1.376 56.220 54.840 0.005 0.000 0.955 14 L CB -0.489 41.574 42.059 0.006 0.000 1.289 14 L HN 0.610 nan 8.230 nan 0.000 0.542 15 S N -1.631 114.059 115.700 -0.016 0.000 2.627 15 S HA 0.474 4.951 4.470 0.012 0.000 0.283 15 S C -0.608 173.933 174.600 -0.099 0.000 1.127 15 S CA -0.691 57.464 58.200 -0.075 0.000 0.863 15 S CB 2.601 65.754 63.200 -0.078 0.000 1.121 15 S HN 0.066 nan 8.310 nan 0.000 0.479 16 C N 1.907 121.076 119.300 -0.219 0.000 3.188 16 C HA 0.518 4.985 4.460 0.012 0.000 0.230 16 C C 0.878 175.652 174.990 -0.361 0.000 1.239 16 C CA -0.438 58.390 59.018 -0.317 0.000 1.494 16 C CB -2.057 25.479 27.740 -0.340 0.000 1.798 16 C HN 1.106 nan 8.230 nan 0.000 0.458 17 H N 0.543 119.519 119.070 -0.158 0.000 2.457 17 H HA -0.111 4.454 4.556 0.016 0.000 0.294 17 H C 1.953 177.240 175.328 -0.069 0.000 1.064 17 H CA 2.449 58.440 56.048 -0.095 0.000 1.330 17 H CB 0.086 29.829 29.762 -0.030 0.000 1.395 17 H HN 0.934 nan 8.280 nan 0.000 0.541 18 H N -2.318 116.809 119.070 0.095 0.000 2.545 18 H HA -0.019 4.546 4.556 0.015 0.000 0.282 18 H C 1.578 176.927 175.328 0.036 0.000 1.020 18 H CA 0.970 57.054 56.048 0.059 0.000 1.243 18 H CB -0.785 29.010 29.762 0.056 0.000 1.377 18 H HN 0.259 nan 8.280 nan 0.000 0.581 19 C N -0.007 119.185 119.300 -0.179 0.000 2.495 19 C HA 0.059 4.526 4.460 0.012 0.000 0.275 19 C C 2.712 177.607 174.990 -0.157 0.000 1.392 19 C CA 0.399 59.350 59.018 -0.113 0.000 1.766 19 C CB -0.606 26.977 27.740 -0.262 0.000 1.933 19 C HN 0.561 nan 8.230 nan 0.000 0.519 20 V N 1.782 121.611 119.914 -0.142 0.000 2.332 20 V HA -0.266 3.862 4.120 0.012 0.000 0.248 20 V C 2.752 178.809 176.094 -0.060 0.000 1.055 20 V CA 2.326 64.550 62.300 -0.125 0.000 1.038 20 V CB -1.240 30.546 31.823 -0.061 0.000 0.651 20 V HN 0.595 nan 8.190 nan 0.000 0.450 21 A N -0.259 122.558 122.820 -0.004 0.000 1.883 21 A HA -0.265 4.062 4.320 0.012 0.000 0.217 21 A C 2.411 180.006 177.584 0.018 0.000 1.186 21 A CA 2.038 54.083 52.037 0.014 0.000 0.624 21 A CB -0.564 18.458 19.000 0.037 0.000 0.822 21 A HN 0.476 nan 8.150 nan 0.000 0.444 22 R N -0.790 119.736 120.500 0.042 0.000 2.120 22 R HA -0.077 4.270 4.340 0.012 0.000 0.234 22 R C 2.055 178.387 176.300 0.054 0.000 1.123 22 R CA 1.394 57.535 56.100 0.068 0.000 0.975 22 R CB -0.454 29.926 30.300 0.133 0.000 0.866 22 R HN 0.431 nan 8.270 nan 0.000 0.446 23 V N 1.234 121.151 119.914 0.004 0.000 2.295 23 V HA -0.275 3.852 4.120 0.012 0.000 0.246 23 V C 2.393 178.475 176.094 -0.019 0.000 1.049 23 V CA 1.784 64.073 62.300 -0.019 0.000 1.024 23 V CB -0.453 31.285 31.823 -0.142 0.000 0.648 23 V HN 0.325 nan 8.190 nan 0.000 0.447 24 K N 0.268 120.649 120.400 -0.032 0.000 2.032 24 K HA -0.242 4.086 4.320 0.012 0.000 0.209 24 K C 2.246 178.834 176.600 -0.021 0.000 1.048 24 K CA 1.783 58.050 56.287 -0.033 0.000 0.927 24 K CB -0.144 32.339 32.500 -0.028 0.000 0.712 24 K HN 0.395 nan 8.250 nan 0.000 0.441 25 K N -0.040 120.359 120.400 -0.002 0.000 2.026 25 K HA -0.126 4.201 4.320 0.012 0.000 0.208 25 K C 2.214 178.821 176.600 0.012 0.000 1.048 25 K CA 1.291 57.582 56.287 0.006 0.000 0.929 25 K CB -0.205 32.306 32.500 0.019 0.000 0.713 25 K HN 0.226 nan 8.250 nan 0.000 0.439 26 A N 1.513 124.349 122.820 0.026 0.000 1.908 26 A HA -0.156 4.171 4.320 0.012 0.000 0.218 26 A C 2.153 179.753 177.584 0.027 0.000 1.181 26 A CA 1.342 53.403 52.037 0.040 0.000 0.627 26 A CB -0.680 18.359 19.000 0.065 0.000 0.818 26 A HN 0.166 nan 8.150 nan 0.000 0.445 27 L N -0.786 120.435 121.223 -0.004 0.000 2.046 27 L HA -0.212 4.135 4.340 0.012 0.000 0.208 27 L C 2.621 179.437 176.870 -0.090 0.000 1.077 27 L CA 1.719 56.523 54.840 -0.060 0.000 0.747 27 L CB -0.555 41.437 42.059 -0.110 0.000 0.896 27 L HN 0.485 nan 8.230 nan 0.000 0.432 28 E N -0.446 119.718 120.200 -0.060 0.000 2.106 28 E HA -0.199 4.158 4.350 0.012 0.000 0.192 28 E C 2.070 178.663 176.600 -0.013 0.000 0.984 28 E CA 0.777 57.147 56.400 -0.050 0.000 0.806 28 E CB 0.009 29.689 29.700 -0.033 0.000 0.750 28 E HN 0.370 nan 8.360 nan 0.000 0.458 29 E N 0.452 120.657 120.200 0.008 0.000 2.204 29 E HA -0.115 4.242 4.350 0.012 0.000 0.194 29 E C 1.783 178.414 176.600 0.053 0.000 0.989 29 E CA 0.854 57.271 56.400 0.028 0.000 0.824 29 E CB -0.070 29.649 29.700 0.031 0.000 0.756 29 E HN 0.230 nan 8.360 nan 0.000 0.477 30 A N -0.308 122.557 122.820 0.074 0.000 2.238 30 A HA 0.283 4.610 4.320 0.012 0.000 0.208 30 A C 1.655 179.371 177.584 0.220 0.000 1.177 30 A CA 1.146 53.278 52.037 0.158 0.000 0.804 30 A CB -0.028 19.122 19.000 0.251 0.000 0.823 30 A HN 0.282 nan 8.150 nan 0.000 0.482 31 G N -2.520 106.345 108.800 0.109 0.000 2.184 31 G HA2 0.166 4.134 3.960 0.012 0.000 0.206 31 G HA3 0.166 4.134 3.960 0.012 0.000 0.206 31 G C 0.346 175.255 174.900 0.015 0.000 0.995 31 G CA 0.110 45.278 45.100 0.114 0.000 0.651 31 G HN 1.472 nan 8.290 nan 0.000 0.511 32 A N -0.038 122.633 122.820 -0.248 0.000 2.293 32 A HA 0.759 5.086 4.320 0.012 0.000 0.302 32 A C 0.311 177.764 177.584 -0.218 0.000 1.119 32 A CA 0.179 51.946 52.037 -0.451 0.000 0.823 32 A CB 0.812 19.207 19.000 -1.009 0.000 1.097 32 A HN 0.513 nan 8.150 nan 0.000 0.491 33 K N 2.040 122.344 120.400 -0.160 0.000 2.281 33 K HA 0.482 4.809 4.320 0.012 0.000 0.272 33 K C -1.181 175.359 176.600 -0.101 0.000 1.048 33 K CA -0.406 55.825 56.287 -0.094 0.000 0.898 33 K CB 0.718 33.186 32.500 -0.053 0.000 1.128 33 K HN 0.445 nan 8.250 nan 0.000 0.460 34 V N 5.218 125.077 119.914 -0.092 0.000 2.508 34 V HA 0.033 4.160 4.120 0.012 0.000 0.281 34 V C 0.945 177.007 176.094 -0.053 0.000 1.041 34 V CA 0.022 62.274 62.300 -0.080 0.000 1.016 34 V CB 1.135 32.915 31.823 -0.072 0.000 0.984 34 V HN 0.872 nan 8.190 nan 0.000 0.478 35 E N 3.530 123.702 120.200 -0.047 0.000 2.201 35 E HA 0.143 4.500 4.350 0.012 0.000 0.193 35 E C 0.565 177.149 176.600 -0.027 0.000 0.957 35 E CA 0.286 56.667 56.400 -0.032 0.000 0.858 35 E CB 0.838 30.522 29.700 -0.026 0.000 0.816 35 E HN 0.642 nan 8.360 nan 0.000 0.475 36 K N 0.271 120.653 120.400 -0.030 0.000 2.572 36 K HA 0.380 4.707 4.320 0.012 0.000 0.263 36 K C -2.110 174.472 176.600 -0.031 0.000 0.932 36 K CA -0.447 55.825 56.287 -0.025 0.000 0.838 36 K CB 2.744 35.234 32.500 -0.018 0.000 1.366 36 K HN -0.057 nan 8.250 nan 0.000 0.425 37 V N 3.372 123.268 119.914 -0.030 0.000 2.777 37 V HA 0.561 4.689 4.120 0.012 0.000 0.306 37 V C -1.955 174.119 176.094 -0.033 0.000 1.112 37 V CA -0.212 62.063 62.300 -0.041 0.000 0.917 37 V CB 1.871 33.662 31.823 -0.054 0.000 1.018 37 V HN 1.049 nan 8.190 nan 0.000 0.426 38 D N 4.309 124.682 120.400 -0.044 0.000 2.867 38 D HA 0.376 5.024 4.640 0.012 0.000 0.308 38 D C 0.930 177.172 176.300 -0.098 0.000 1.202 38 D CA -0.529 53.448 54.000 -0.038 0.000 1.035 38 D CB 0.897 41.694 40.800 -0.005 0.000 1.427 38 D HN 0.335 nan 8.370 nan 0.000 0.570 39 L N -0.679 120.465 121.223 -0.131 0.000 2.127 39 L HA -0.072 4.276 4.340 0.012 0.000 0.211 39 L C 1.237 178.030 176.870 -0.128 0.000 1.089 39 L CA 1.200 55.925 54.840 -0.192 0.000 0.757 39 L CB -0.569 41.346 42.059 -0.239 0.000 0.899 39 L HN 0.383 nan 8.230 nan 0.000 0.434 40 N N -0.367 118.285 118.700 -0.080 0.000 2.322 40 N HA 0.051 4.799 4.740 0.012 0.000 0.181 40 N C 0.031 175.518 175.510 -0.038 0.000 1.088 40 N CA 0.266 53.285 53.050 -0.052 0.000 0.885 40 N CB 0.768 39.236 38.487 -0.031 0.000 1.013 40 N HN 0.567 nan 8.380 nan 0.000 0.472 41 E N -0.694 119.481 120.200 -0.042 0.000 2.407 41 E HA 0.719 5.076 4.350 0.012 0.000 0.279 41 E C -1.785 174.793 176.600 -0.036 0.000 1.012 41 E CA -1.227 55.155 56.400 -0.029 0.000 0.800 41 E CB 1.775 31.466 29.700 -0.015 0.000 1.276 41 E HN -0.073 nan 8.360 nan 0.000 0.452 42 A N 1.383 124.186 122.820 -0.028 0.000 2.335 42 A HA 0.600 4.927 4.320 0.012 0.000 0.304 42 A C -1.107 176.461 177.584 -0.026 0.000 1.118 42 A CA -0.737 51.278 52.037 -0.035 0.000 0.757 42 A CB 1.478 20.453 19.000 -0.040 0.000 1.188 42 A HN 0.331 nan 8.150 nan 0.000 0.460 43 V N 3.639 123.534 119.914 -0.031 0.000 2.384 43 V HA 0.640 4.767 4.120 0.012 0.000 0.287 43 V C 0.130 176.198 176.094 -0.043 0.000 1.020 43 V CA -0.321 61.964 62.300 -0.025 0.000 0.850 43 V CB 1.092 32.904 31.823 -0.018 0.000 0.987 43 V HN 1.157 nan 8.190 nan 0.000 0.436 44 V N 2.109 121.994 119.914 -0.049 0.000 3.160 44 V HA 1.027 5.154 4.120 0.012 0.000 0.310 44 V C -0.161 175.902 176.094 -0.053 0.000 1.181 44 V CA -1.017 61.233 62.300 -0.083 0.000 1.047 44 V CB 2.160 33.873 31.823 -0.182 0.000 1.068 44 V HN 1.024 nan 8.190 nan 0.000 0.441 45 A N 0.947 123.731 122.820 -0.060 0.000 2.249 45 A HA 0.984 5.312 4.320 0.012 0.000 0.314 45 A C 0.275 177.846 177.584 -0.021 0.000 1.290 45 A CA 0.297 52.321 52.037 -0.022 0.000 0.893 45 A CB 0.203 19.192 19.000 -0.018 0.000 1.165 45 A HN 2.168 nan 8.150 nan 0.000 0.530 46 G N 1.252 110.085 108.800 0.054 0.000 2.721 46 G HA2 0.495 4.462 3.960 0.012 0.000 0.296 46 G HA3 0.495 4.462 3.960 0.012 0.000 0.296 46 G C -1.479 173.545 174.900 0.207 0.000 1.383 46 G CA -0.813 44.392 45.100 0.175 0.000 0.788 46 G HN 0.570 nan 8.290 nan 0.000 0.500 47 N N 0.595 119.453 118.700 0.263 0.000 2.419 47 N HA 0.168 4.915 4.740 0.012 0.000 0.277 47 N C 1.150 176.684 175.510 0.039 0.000 1.006 47 N CA -0.467 52.648 53.050 0.109 0.000 0.923 47 N CB 2.263 40.791 38.487 0.068 0.000 1.140 47 N HN 0.805 nan 8.380 nan 0.000 0.488 48 K N 1.254 121.668 120.400 0.023 0.000 2.281 48 K HA -0.134 4.194 4.320 0.012 0.000 0.203 48 K C 0.508 177.066 176.600 -0.070 0.000 1.046 48 K CA 1.392 57.672 56.287 -0.012 0.000 0.938 48 K CB 0.148 32.650 32.500 0.003 0.000 0.737 48 K HN 0.323 nan 8.250 nan 0.000 0.458 49 E N 1.345 121.504 120.200 -0.069 0.000 2.204 49 E HA -0.118 4.239 4.350 0.012 0.000 0.194 49 E C 0.844 177.347 176.600 -0.161 0.000 0.989 49 E CA 1.247 57.596 56.400 -0.085 0.000 0.824 49 E CB 0.062 29.730 29.700 -0.053 0.000 0.756 49 E HN 0.390 nan 8.360 nan 0.000 0.477 50 D N -0.519 119.715 120.400 -0.277 0.000 2.368 50 D HA 0.039 4.686 4.640 0.012 0.000 0.218 50 D C 1.306 177.041 176.300 -0.942 0.000 1.112 50 D CA 0.054 53.738 54.000 -0.528 0.000 0.834 50 D CB 0.581 41.057 40.800 -0.539 0.000 0.953 50 D HN 0.005 nan 8.370 nan 0.000 0.505 51 V N 1.232 120.802 119.914 -0.573 0.000 2.332 51 V HA -0.245 3.882 4.120 0.012 0.000 0.248 51 V C 1.904 177.860 176.094 -0.229 0.000 1.055 51 V CA 1.707 63.786 62.300 -0.368 0.000 1.038 51 V CB -0.198 31.568 31.823 -0.096 0.000 0.651 51 V HN 0.113 nan 8.190 nan 0.000 0.450 52 D N -0.348 119.942 120.400 -0.183 0.000 2.144 52 D HA -0.165 4.482 4.640 0.012 0.000 0.199 52 D C 2.173 178.423 176.300 -0.083 0.000 0.984 52 D CA 1.262 55.207 54.000 -0.093 0.000 0.834 52 D CB -0.165 40.592 40.800 -0.072 0.000 0.955 52 D HN 0.448 nan 8.370 nan 0.000 0.465 53 K N -0.249 120.051 120.400 -0.166 0.000 2.057 53 K HA -0.157 4.170 4.320 0.012 0.000 0.206 53 K C 1.934 178.569 176.600 0.058 0.000 1.050 53 K CA 0.904 57.142 56.287 -0.081 0.000 0.935 53 K CB -0.041 32.383 32.500 -0.127 0.000 0.715 53 K HN 0.063 nan 8.250 nan 0.000 0.439 54 Y N 1.028 121.337 120.300 0.014 0.000 2.181 54 Y HA -0.130 4.424 4.550 0.008 0.000 0.288 54 Y C 2.098 178.010 175.900 0.021 0.000 1.146 54 Y CA 0.526 58.636 58.100 0.016 0.000 1.164 54 Y CB -0.593 37.875 38.460 0.013 0.000 0.982 54 Y HN 0.038 nan 8.280 nan 0.000 0.515 55 I N -0.004 120.663 120.570 0.161 0.000 2.252 55 I HA -0.289 3.889 4.170 0.012 0.000 0.245 55 I C 2.198 178.364 176.117 0.081 0.000 1.102 55 I CA 1.410 62.772 61.300 0.103 0.000 1.385 55 I CB -0.332 37.706 38.000 0.063 0.000 1.064 55 I HN 0.144 nan 8.210 nan 0.000 0.414 56 K N 0.772 121.210 120.400 0.063 0.000 2.148 56 K HA -0.092 4.236 4.320 0.012 0.000 0.204 56 K C 2.195 178.832 176.600 0.062 0.000 1.050 56 K CA 1.272 57.588 56.287 0.048 0.000 0.942 56 K CB -0.147 32.370 32.500 0.030 0.000 0.724 56 K HN 0.300 nan 8.250 nan 0.000 0.446 57 A N 0.962 123.834 122.820 0.086 0.000 1.930 57 A HA -0.086 4.241 4.320 0.012 0.000 0.217 57 A C 2.309 179.950 177.584 0.094 0.000 1.175 57 A CA 1.102 53.191 52.037 0.087 0.000 0.627 57 A CB -0.424 18.640 19.000 0.107 0.000 0.815 57 A HN 0.051 nan 8.150 nan 0.000 0.443 58 V N 0.321 120.299 119.914 0.107 0.000 2.427 58 V HA -0.246 3.882 4.120 0.012 0.000 0.248 58 V C 2.352 178.533 176.094 0.145 0.000 1.051 58 V CA 2.170 64.552 62.300 0.136 0.000 1.048 58 V CB -0.861 31.035 31.823 0.120 0.000 0.666 58 V HN 0.638 nan 8.190 nan 0.000 0.456 59 E N 0.722 120.975 120.200 0.089 0.000 2.072 59 E HA -0.171 4.186 4.350 0.012 0.000 0.191 59 E C 2.327 178.934 176.600 0.011 0.000 0.985 59 E CA 1.282 57.710 56.400 0.046 0.000 0.801 59 E CB -0.361 29.358 29.700 0.032 0.000 0.750 59 E HN 0.586 nan 8.360 nan 0.000 0.452 60 A N 1.497 124.333 122.820 0.026 0.000 2.019 60 A HA -0.059 4.268 4.320 0.012 0.000 0.219 60 A C 2.324 179.909 177.584 0.002 0.000 1.164 60 A CA 1.460 53.503 52.037 0.010 0.000 0.644 60 A CB -0.440 18.575 19.000 0.025 0.000 0.805 60 A HN 0.272 nan 8.150 nan 0.000 0.449 61 A N -1.928 120.918 122.820 0.043 0.000 2.206 61 A HA 0.388 4.716 4.320 0.012 0.000 0.211 61 A C 1.720 179.233 177.584 -0.118 0.000 1.158 61 A CA 1.359 53.439 52.037 0.071 0.000 0.761 61 A CB -0.719 18.415 19.000 0.224 0.000 0.801 61 A HN 1.844 nan 8.150 nan 0.000 0.473 62 G N -3.143 105.507 108.800 -0.250 0.000 2.154 62 G HA2 -0.179 3.788 3.960 0.012 0.000 0.186 62 G HA3 -0.179 3.788 3.960 0.012 0.000 0.186 62 G C -0.098 174.273 174.900 -0.883 0.000 1.000 62 G CA 0.154 44.914 45.100 -0.567 0.000 0.664 62 G HN 0.483 nan 8.290 nan 0.000 0.513 63 Y N -1.044 119.256 120.300 -0.000 0.000 2.914 63 Y HA 0.853 5.406 4.550 0.005 0.000 0.315 63 Y C 0.274 176.173 175.900 -0.001 0.000 1.345 63 Y CA -1.211 56.886 58.100 -0.006 0.000 1.121 63 Y CB 0.859 39.311 38.460 -0.013 0.000 1.363 63 Y HN 0.109 nan 8.280 nan 0.000 0.566 64 Q N 0.771 120.682 119.800 0.184 0.000 2.375 64 Q HA 0.812 5.159 4.340 0.012 0.000 0.271 64 Q C -1.757 174.296 176.000 0.088 0.000 1.074 64 Q CA -0.799 55.062 55.803 0.098 0.000 0.808 64 Q CB 2.154 30.929 28.738 0.063 0.000 1.327 64 Q HN 0.763 nan 8.270 nan 0.000 0.441 65 A N 3.297 126.159 122.820 0.069 0.000 2.449 65 A HA 0.853 5.181 4.320 0.012 0.000 0.302 65 A C -1.454 176.160 177.584 0.050 0.000 1.048 65 A CA -0.671 51.401 52.037 0.059 0.000 0.708 65 A CB 1.601 20.642 19.000 0.069 0.000 1.274 65 A HN 0.603 nan 8.150 nan 0.000 0.410 66 K N 1.490 121.916 120.400 0.044 0.000 2.501 66 K HA 0.529 4.856 4.320 0.012 0.000 0.252 66 K C -1.447 175.179 176.600 0.044 0.000 0.934 66 K CA -0.769 55.542 56.287 0.041 0.000 0.797 66 K CB 1.819 34.340 32.500 0.036 0.000 1.270 66 K HN 0.672 nan 8.250 nan 0.000 0.431 67 L N 3.607 124.857 121.223 0.045 0.000 2.453 67 L HA 0.233 4.581 4.340 0.012 0.000 0.272 67 L C 0.181 177.076 176.870 0.042 0.000 1.182 67 L CA 0.415 55.282 54.840 0.045 0.000 0.858 67 L CB 0.494 42.578 42.059 0.041 0.000 1.120 67 L HN 0.626 nan 8.230 nan 0.000 0.474 68 R N 2.998 123.521 120.500 0.038 0.000 2.522 68 R HA 0.093 4.441 4.340 0.012 0.000 0.284 68 R C -0.261 176.061 176.300 0.037 0.000 1.032 68 R CA 0.199 56.320 56.100 0.035 0.000 1.049 68 R CB 0.371 30.688 30.300 0.027 0.000 0.956 68 R HN 0.822 nan 8.270 nan 0.000 0.422 69 S N 1.819 117.547 115.700 0.048 0.000 2.537 69 S HA 0.085 4.563 4.470 0.012 0.000 0.275 69 S C 1.101 175.718 174.600 0.029 0.000 1.272 69 S CA -0.313 57.920 58.200 0.054 0.000 1.050 69 S CB 1.354 64.615 63.200 0.102 0.000 0.961 69 S HN 0.733 nan 8.310 nan 0.000 0.496 70 S N 4.199 119.901 115.700 0.004 0.000 2.486 70 S HA 0.164 4.641 4.470 0.012 0.000 0.220 70 S C 1.819 176.357 174.600 -0.103 0.000 1.011 70 S CA 0.288 58.467 58.200 -0.035 0.000 0.921 70 S CB -0.393 62.787 63.200 -0.033 0.000 0.785 70 S HN 0.838 nan 8.310 nan 0.000 0.517 71 A N 1.183 123.932 122.820 -0.119 0.000 1.840 71 A HA 0.270 4.598 4.320 0.012 0.000 0.214 71 A C 0.468 177.680 177.584 -0.620 0.000 1.198 71 A CA 0.401 52.216 52.037 -0.369 0.000 0.608 71 A CB -0.607 18.247 19.000 -0.243 0.000 0.839 71 A HN 0.670 nan 8.150 nan 0.000 0.443 72 W N -1.094 120.208 121.300 0.002 0.000 2.706 72 W HA 0.618 5.282 4.660 0.006 0.000 0.346 72 W C 0.746 177.266 176.519 0.002 0.000 1.071 72 W CA -0.064 57.282 57.345 0.002 0.000 1.206 72 W CB 0.682 30.143 29.460 0.002 0.000 1.413 72 W HN 0.270 nan 8.180 nan 0.000 0.542 73 S N 0.000 115.843 115.700 0.238 0.000 2.498 73 S HA 0.000 4.477 4.470 0.012 0.000 0.327 73 S CA 0.000 58.281 58.200 0.135 0.000 1.107 73 S CB 0.000 63.280 63.200 0.133 0.000 0.593 73 S HN 0.000 nan 8.310 nan 0.000 0.517