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 1znv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH FVKITEHPDG DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 E N 2.348 122.543 120.200 -0.008 0.000 2.167 2 E HA 0.618 4.968 4.350 -0.000 0.000 0.284 2 E C -0.921 175.664 176.600 -0.025 0.000 1.016 2 E CA -0.270 56.113 56.400 -0.028 0.000 0.817 2 E CB 1.235 30.913 29.700 -0.037 0.000 1.080 2 E HN 0.486 nan 8.360 nan 0.000 0.397 3 L N 4.220 125.399 121.223 -0.073 0.000 2.261 3 L HA 0.219 4.559 4.340 -0.000 0.000 0.289 3 L C 0.647 177.524 176.870 0.012 0.000 1.059 3 L CA -0.696 54.063 54.840 -0.135 0.000 0.816 3 L CB 0.349 42.074 42.059 -0.556 0.000 1.191 3 L HN 0.066 nan 8.230 nan 0.000 0.431 4 K N 2.661 123.144 120.400 0.139 0.000 2.126 4 K HA 0.128 4.448 4.320 -0.000 0.000 0.257 4 K C 0.905 177.713 176.600 0.346 0.000 1.007 4 K CA -0.429 55.894 56.287 0.059 0.000 0.928 4 K CB 0.784 33.064 32.500 -0.366 0.000 1.013 4 K HN 0.532 nan 8.250 nan 0.000 0.473 5 N N -0.698 118.123 118.700 0.201 0.000 2.457 5 N HA -0.106 4.634 4.740 -0.000 0.000 0.180 5 N C -0.008 175.606 175.510 0.173 0.000 1.050 5 N CA 0.121 53.294 53.050 0.204 0.000 0.906 5 N CB 0.157 38.713 38.487 0.115 0.000 0.968 5 N HN 0.488 nan 8.380 nan 0.000 0.445 6 S N -1.317 114.501 115.700 0.196 0.000 2.596 6 S HA 0.423 4.892 4.470 -0.000 0.000 0.270 6 S C 0.685 175.439 174.600 0.256 0.000 1.155 6 S CA -0.896 57.396 58.200 0.153 0.000 0.827 6 S CB 0.798 64.040 63.200 0.071 0.000 1.130 6 S HN -0.164 nan 8.310 nan 0.000 0.467 7 I N 2.204 122.841 120.570 0.112 0.000 2.264 7 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 7 I C 2.816 178.984 176.117 0.086 0.000 1.111 7 I CA 2.172 63.492 61.300 0.034 0.000 1.382 7 I CB -1.675 36.109 38.000 -0.360 0.000 1.060 7 I HN 0.959 nan 8.210 nan 0.000 0.418 8 S N -0.028 115.695 115.700 0.038 0.000 2.469 8 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 8 S C 1.315 175.976 174.600 0.102 0.000 0.998 8 S CA 1.027 59.255 58.200 0.046 0.000 0.957 8 S CB -0.329 62.880 63.200 0.015 0.000 0.764 8 S HN 0.427 nan 8.310 nan 0.000 0.514 9 D N -0.269 120.210 120.400 0.131 0.000 2.333 9 D HA 0.126 4.766 4.640 -0.000 0.000 0.208 9 D C -0.463 175.861 176.300 0.039 0.000 0.984 9 D CA 0.393 54.422 54.000 0.048 0.000 0.873 9 D CB -0.012 40.770 40.800 -0.031 0.000 0.935 9 D HN 0.474 nan 8.370 nan 0.000 0.521 10 Y N 1.181 121.611 120.300 0.217 0.000 2.323 10 Y HA 0.184 4.734 4.550 -0.000 0.000 0.331 10 Y C 1.270 177.380 175.900 0.349 0.000 1.092 10 Y CA -0.729 57.563 58.100 0.320 0.000 1.150 10 Y CB 1.151 39.928 38.460 0.529 0.000 1.200 10 Y HN -0.259 nan 8.280 nan 0.000 0.472 11 T N -1.425 113.355 114.554 0.378 0.000 2.874 11 T HA 0.206 4.556 4.350 -0.000 0.000 0.281 11 T C 0.910 175.686 174.700 0.125 0.000 0.994 11 T CA -0.699 61.541 62.100 0.232 0.000 1.015 11 T CB 1.140 70.086 68.868 0.129 0.000 1.028 11 T HN 0.760 nan 8.240 nan 0.000 0.523 12 E N 0.703 120.825 120.200 -0.130 0.000 2.085 12 E HA -0.156 4.193 4.350 -0.000 0.000 0.194 12 E C 2.427 178.948 176.600 -0.133 0.000 0.994 12 E CA 1.236 57.368 56.400 -0.447 0.000 0.801 12 E CB -0.407 29.056 29.700 -0.395 0.000 0.743 12 E HN 0.813 nan 8.360 nan 0.000 0.453 13 A N 1.488 124.293 122.820 -0.026 0.000 1.902 13 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 13 A C 1.907 179.541 177.584 0.083 0.000 1.181 13 A CA 1.534 53.583 52.037 0.021 0.000 0.623 13 A CB -0.413 18.602 19.000 0.024 0.000 0.818 13 A HN 0.183 nan 8.150 nan 0.000 0.443 14 E N -1.638 118.656 120.200 0.157 0.000 2.150 14 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 14 E C 1.692 178.498 176.600 0.344 0.000 0.985 14 E CA 1.046 57.597 56.400 0.251 0.000 0.814 14 E CB -0.228 29.656 29.700 0.306 0.000 0.752 14 E HN 0.694 nan 8.360 nan 0.000 0.466 15 F N 0.914 120.956 119.950 0.155 0.000 2.186 15 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 15 F C 2.091 177.886 175.800 -0.009 0.000 1.090 15 F CA 0.836 58.838 58.000 0.003 0.000 1.307 15 F CB -0.009 38.920 39.000 -0.118 0.000 1.019 15 F HN -0.202 nan 8.300 nan 0.000 0.489 16 V N 0.284 120.254 119.914 0.093 0.000 2.392 16 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 16 V C 2.208 178.283 176.094 -0.031 0.000 1.059 16 V CA 2.239 64.549 62.300 0.018 0.000 1.051 16 V CB -0.792 31.040 31.823 0.016 0.000 0.658 16 V HN 0.396 nan 8.190 nan 0.000 0.455 17 Q N -0.686 119.115 119.800 0.002 0.000 2.084 17 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 17 Q C 2.275 178.252 176.000 -0.039 0.000 0.978 17 Q CA 1.776 57.578 55.803 -0.002 0.000 0.844 17 Q CB -0.367 28.395 28.738 0.038 0.000 0.898 17 Q HN 0.565 nan 8.270 nan 0.000 0.426 18 L N 0.617 121.793 121.223 -0.078 0.000 2.046 18 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 18 L C 1.863 178.619 176.870 -0.191 0.000 1.077 18 L CA 1.621 56.379 54.840 -0.138 0.000 0.747 18 L CB -0.366 41.523 42.059 -0.283 0.000 0.896 18 L HN 0.190 nan 8.230 nan 0.000 0.432 19 L N -0.565 120.513 121.223 -0.242 0.000 2.131 19 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 19 L C 2.492 179.274 176.870 -0.148 0.000 1.092 19 L CA 1.077 55.791 54.840 -0.210 0.000 0.759 19 L CB -0.695 41.270 42.059 -0.156 0.000 0.903 19 L HN 0.263 nan 8.230 nan 0.000 0.435 20 K N -0.271 120.069 120.400 -0.101 0.000 2.296 20 K HA -0.136 4.184 4.320 -0.000 0.000 0.200 20 K C 1.880 178.441 176.600 -0.066 0.000 1.048 20 K CA 0.646 56.887 56.287 -0.075 0.000 0.966 20 K CB 0.094 32.564 32.500 -0.050 0.000 0.754 20 K HN 0.142 nan 8.250 nan 0.000 0.466 21 E N 1.661 121.823 120.200 -0.064 0.000 2.072 21 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 21 E C 1.852 178.421 176.600 -0.053 0.000 0.985 21 E CA 0.852 57.224 56.400 -0.046 0.000 0.801 21 E CB -0.155 29.524 29.700 -0.035 0.000 0.750 21 E HN 0.192 nan 8.360 nan 0.000 0.452 22 I N 0.705 121.227 120.570 -0.081 0.000 2.226 22 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 22 I C 2.224 178.295 176.117 -0.077 0.000 1.100 22 I CA 1.381 62.630 61.300 -0.086 0.000 1.374 22 I CB -0.263 37.640 38.000 -0.162 0.000 1.057 22 I HN 0.193 nan 8.210 nan 0.000 0.413 23 E N 0.618 120.758 120.200 -0.100 0.000 2.118 23 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 23 E C 2.144 178.716 176.600 -0.046 0.000 0.992 23 E CA 1.207 57.557 56.400 -0.084 0.000 0.804 23 E CB -0.116 29.528 29.700 -0.093 0.000 0.741 23 E HN 0.397 nan 8.360 nan 0.000 0.458 24 K N 0.914 121.290 120.400 -0.040 0.000 2.057 24 K HA -0.169 4.150 4.320 -0.000 0.000 0.206 24 K C 1.811 178.401 176.600 -0.016 0.000 1.050 24 K CA 1.116 57.388 56.287 -0.026 0.000 0.935 24 K CB 0.194 32.680 32.500 -0.024 0.000 0.715 24 K HN -0.066 nan 8.250 nan 0.000 0.439 25 E N 0.744 120.936 120.200 -0.014 0.000 2.274 25 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 25 E C 1.495 178.099 176.600 0.007 0.000 0.996 25 E CA 0.679 57.077 56.400 -0.003 0.000 0.840 25 E CB -0.265 29.434 29.700 -0.001 0.000 0.772 25 E HN 0.450 nan 8.360 nan 0.000 0.491 26 N N 0.319 119.027 118.700 0.013 0.000 2.149 26 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 26 N C 1.718 177.236 175.510 0.013 0.000 1.019 26 N CA 1.440 54.510 53.050 0.033 0.000 0.857 26 N CB 0.206 38.719 38.487 0.043 0.000 0.997 26 N HN 0.057 nan 8.380 nan 0.000 0.426 27 V N -2.373 117.541 119.914 0.001 0.000 3.647 27 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 27 V C 0.663 176.754 176.094 -0.005 0.000 1.314 27 V CA -0.379 61.919 62.300 -0.004 0.000 1.125 27 V CB -0.589 31.229 31.823 -0.008 0.000 0.907 27 V HN 0.079 nan 8.190 nan 0.000 0.434 28 A N 0.408 123.226 122.820 -0.003 0.000 2.366 28 A HA 0.746 5.066 4.320 -0.000 0.000 0.249 28 A C 1.793 179.375 177.584 -0.004 0.000 1.084 28 A CA 0.359 52.394 52.037 -0.004 0.000 0.794 28 A CB 0.565 19.563 19.000 -0.003 0.000 1.034 28 A HN 0.926 nan 8.150 nan 0.000 0.491 29 A N 0.557 123.375 122.820 -0.005 0.000 1.978 29 A HA 0.181 4.501 4.320 -0.000 0.000 0.220 29 A C 1.393 178.974 177.584 -0.006 0.000 1.170 29 A CA 2.206 54.239 52.037 -0.005 0.000 0.636 29 A CB -0.899 18.098 19.000 -0.005 0.000 0.810 29 A HN 1.581 nan 8.150 nan 0.000 0.448 30 T N -5.379 109.172 114.554 -0.005 0.000 2.888 30 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 30 T C -0.567 174.130 174.700 -0.004 0.000 1.063 30 T CA -0.363 61.734 62.100 -0.005 0.000 1.010 30 T CB 1.587 70.452 68.868 -0.004 0.000 1.214 30 T HN -0.042 nan 8.240 nan 0.000 0.533 31 D N -0.107 120.290 120.400 -0.006 0.000 2.368 31 D HA 0.148 4.788 4.640 -0.000 0.000 0.218 31 D C 0.999 177.301 176.300 0.002 0.000 1.112 31 D CA -0.084 53.914 54.000 -0.004 0.000 0.834 31 D CB 0.175 40.967 40.800 -0.013 0.000 0.953 31 D HN 0.516 nan 8.370 nan 0.000 0.505 32 D N 0.420 120.822 120.400 0.002 0.000 2.103 32 D HA -0.135 4.505 4.640 -0.000 0.000 0.190 32 D C 2.049 178.355 176.300 0.010 0.000 0.997 32 D CA 1.124 55.127 54.000 0.006 0.000 0.833 32 D CB 0.264 41.066 40.800 0.004 0.000 0.961 32 D HN 0.103 nan 8.370 nan 0.000 0.447 33 V N 1.369 121.288 119.914 0.008 0.000 2.379 33 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 33 V C 2.508 178.612 176.094 0.017 0.000 1.044 33 V CA 0.847 63.154 62.300 0.010 0.000 1.036 33 V CB -0.482 31.344 31.823 0.004 0.000 0.664 33 V HN 0.093 nan 8.190 nan 0.000 0.453 34 L N 0.847 122.080 121.223 0.016 0.000 2.013 34 L HA -0.250 4.089 4.340 -0.000 0.000 0.212 34 L C 2.035 178.928 176.870 0.039 0.000 1.073 34 L CA 2.314 57.170 54.840 0.025 0.000 0.753 34 L CB -0.963 41.112 42.059 0.026 0.000 0.890 34 L HN 0.304 nan 8.230 nan 0.000 0.432 35 D N -0.957 119.463 120.400 0.032 0.000 2.218 35 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 35 D C 2.311 178.646 176.300 0.060 0.000 0.976 35 D CA 1.394 55.419 54.000 0.041 0.000 0.853 35 D CB -0.178 40.637 40.800 0.024 0.000 0.939 35 D HN 0.328 nan 8.370 nan 0.000 0.481 36 V N 0.601 120.547 119.914 0.055 0.000 2.407 36 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 36 V C 2.496 178.652 176.094 0.103 0.000 1.041 36 V CA 0.881 63.222 62.300 0.068 0.000 1.040 36 V CB -0.262 31.587 31.823 0.043 0.000 0.671 36 V HN 0.200 nan 8.190 nan 0.000 0.455 37 L N -0.718 120.555 121.223 0.083 0.000 2.083 37 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 37 L C 2.365 179.334 176.870 0.166 0.000 1.083 37 L CA 1.414 56.320 54.840 0.110 0.000 0.752 37 L CB -0.567 41.522 42.059 0.050 0.000 0.899 37 L HN 0.302 nan 8.230 nan 0.000 0.433 38 L N -0.523 120.778 121.223 0.129 0.000 2.093 38 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 38 L C 2.539 179.541 176.870 0.220 0.000 1.085 38 L CA 1.158 56.093 54.840 0.158 0.000 0.755 38 L CB -0.453 41.679 42.059 0.123 0.000 0.904 38 L HN 0.280 nan 8.230 nan 0.000 0.435 39 E N -0.864 119.439 120.200 0.171 0.000 2.077 39 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 39 E C 2.099 178.807 176.600 0.180 0.000 0.989 39 E CA 1.127 57.620 56.400 0.154 0.000 0.800 39 E CB -0.197 29.575 29.700 0.121 0.000 0.746 39 E HN 0.511 nan 8.360 nan 0.000 0.452 40 H N -0.100 119.044 119.070 0.123 0.000 2.353 40 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 40 H C 2.100 177.515 175.328 0.146 0.000 1.090 40 H CA 1.587 57.708 56.048 0.122 0.000 1.327 40 H CB -0.148 29.683 29.762 0.116 0.000 1.383 40 H HN 0.182 nan 8.280 nan 0.000 0.508 41 F N 1.218 121.170 119.950 0.004 0.000 2.095 41 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 41 F C 2.398 178.189 175.800 -0.014 0.000 1.104 41 F CA 1.599 59.580 58.000 -0.030 0.000 1.232 41 F CB -0.684 38.315 39.000 -0.001 0.000 0.987 41 F HN -0.053 nan 8.300 nan 0.000 0.475 42 V N 0.922 120.927 119.914 0.151 0.000 2.295 42 V HA -0.330 3.789 4.120 -0.000 0.000 0.246 42 V C 2.497 178.536 176.094 -0.092 0.000 1.049 42 V CA 2.373 64.688 62.300 0.024 0.000 1.024 42 V CB -0.822 31.079 31.823 0.130 0.000 0.648 42 V HN 0.365 nan 8.190 nan 0.000 0.447 43 K N 0.510 120.872 120.400 -0.063 0.000 2.009 43 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 43 K C 2.118 178.640 176.600 -0.130 0.000 1.049 43 K CA 2.303 58.546 56.287 -0.073 0.000 0.929 43 K CB -0.281 32.199 32.500 -0.034 0.000 0.714 43 K HN 0.656 nan 8.250 nan 0.000 0.440 44 I N -1.051 119.382 120.570 -0.228 0.000 2.617 44 I HA -0.108 4.061 4.170 -0.000 0.000 0.256 44 I C 2.090 178.087 176.117 -0.200 0.000 1.167 44 I CA 1.443 62.629 61.300 -0.190 0.000 1.469 44 I CB -0.836 37.044 38.000 -0.200 0.000 1.098 44 I HN 0.149 nan 8.210 nan 0.000 0.436 45 T N -1.438 112.927 114.554 -0.314 0.000 2.857 45 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 45 T C 1.036 175.623 174.700 -0.187 0.000 1.048 45 T CA 1.145 63.038 62.100 -0.345 0.000 1.139 45 T CB -0.447 68.051 68.868 -0.618 0.000 0.874 45 T HN 0.653 nan 8.240 nan 0.000 0.455 46 E N -0.391 119.710 120.200 -0.165 0.000 3.496 46 E HA -0.224 4.126 4.350 -0.000 0.000 0.300 46 E C -0.067 176.394 176.600 -0.232 0.000 0.877 46 E CA 0.645 57.000 56.400 -0.075 0.000 1.050 46 E CB -1.928 27.817 29.700 0.074 0.000 1.532 46 E HN 0.762 nan 8.360 nan 0.000 0.447 47 H N 1.478 120.201 119.070 -0.578 0.000 2.722 47 H HA 0.063 4.619 4.556 -0.000 0.000 0.328 47 H C -1.163 173.865 175.328 -0.500 0.000 1.067 47 H CA -1.168 54.270 56.048 -1.017 0.000 1.447 47 H CB 1.214 30.423 29.762 -0.923 0.000 1.469 47 H HN -0.079 nan 8.280 nan 0.000 0.544 48 P HA -0.155 nan 4.420 nan 0.000 0.217 48 P C 0.423 177.732 177.300 0.014 0.000 1.148 48 P CA 1.127 64.131 63.100 -0.160 0.000 0.828 48 P CB 0.486 32.092 31.700 -0.156 0.000 0.783 49 D N -0.713 119.811 120.400 0.205 0.000 2.340 49 D HA 0.094 4.734 4.640 -0.000 0.000 0.220 49 D C 1.701 178.070 176.300 0.115 0.000 1.039 49 D CA 0.842 54.930 54.000 0.147 0.000 0.866 49 D CB -0.114 40.770 40.800 0.140 0.000 0.913 49 D HN 0.162 nan 8.370 nan 0.000 0.523 50 G N 1.998 110.870 108.800 0.120 0.000 2.698 50 G HA2 -0.470 3.489 3.960 -0.000 0.000 0.337 50 G HA3 -0.470 3.489 3.960 -0.000 0.000 0.337 50 G C 1.417 176.488 174.900 0.284 0.000 1.286 50 G CA 2.199 47.396 45.100 0.162 0.000 1.000 50 G HN 0.340 nan 8.290 nan 0.000 0.547 51 T N -1.624 113.093 114.554 0.272 0.000 3.025 51 T HA -0.021 4.329 4.350 -0.000 0.000 0.270 51 T C 1.633 176.482 174.700 0.248 0.000 1.126 51 T CA 2.060 64.313 62.100 0.255 0.000 1.105 51 T CB -0.257 68.775 68.868 0.274 0.000 0.884 51 T HN 0.424 nan 8.240 nan 0.000 0.522 52 D N 1.399 121.926 120.400 0.212 0.000 2.218 52 D HA 0.018 4.658 4.640 -0.000 0.000 0.204 52 D C 1.932 178.306 176.300 0.123 0.000 0.976 52 D CA 0.539 54.681 54.000 0.236 0.000 0.853 52 D CB -0.359 40.528 40.800 0.145 0.000 0.939 52 D HN 0.416 nan 8.370 nan 0.000 0.481 53 L N -0.012 121.234 121.223 0.037 0.000 2.131 53 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 53 L C 2.202 179.027 176.870 -0.075 0.000 1.092 53 L CA 0.751 55.576 54.840 -0.025 0.000 0.759 53 L CB -0.186 41.897 42.059 0.039 0.000 0.903 53 L HN 0.080 nan 8.230 nan 0.000 0.435 54 I N -2.160 118.296 120.570 -0.191 0.000 2.385 54 I HA -0.198 3.971 4.170 -0.000 0.000 0.244 54 I C 1.907 177.735 176.117 -0.480 0.000 1.089 54 I CA 0.956 61.981 61.300 -0.458 0.000 1.410 54 I CB -0.088 37.402 38.000 -0.849 0.000 1.117 54 I HN 0.059 nan 8.210 nan 0.000 0.429 55 Y N -1.080 119.135 120.300 -0.141 0.000 2.517 55 Y HA 0.044 4.594 4.550 -0.000 0.000 0.281 55 Y C 0.165 175.724 175.900 -0.569 0.000 1.125 55 Y CA 0.295 58.225 58.100 -0.283 0.000 1.283 55 Y CB 0.114 38.447 38.460 -0.212 0.000 1.042 55 Y HN 0.082 nan 8.280 nan 0.000 0.547 56 Y N 0.734 121.075 120.300 0.069 0.000 2.512 56 Y HA 0.309 4.859 4.550 -0.000 0.000 0.326 56 Y C -2.467 173.436 175.900 0.004 0.000 1.008 56 Y CA -3.131 54.992 58.100 0.038 0.000 1.139 56 Y CB 0.221 38.709 38.460 0.046 0.000 1.137 56 Y HN -0.106 nan 8.280 nan 0.000 0.630 57 P HA 0.083 nan 4.420 nan 0.000 0.269 57 P C 0.006 177.332 177.300 0.044 0.000 1.209 57 P CA 0.155 63.266 63.100 0.019 0.000 0.776 57 P CB 1.427 33.111 31.700 -0.026 0.000 0.876 58 S N 1.581 117.304 115.700 0.039 0.000 2.572 58 S HA 0.018 4.488 4.470 -0.000 0.000 0.279 58 S C 1.136 175.756 174.600 0.034 0.000 1.341 58 S CA -0.399 57.828 58.200 0.045 0.000 1.043 58 S CB 0.071 63.299 63.200 0.046 0.000 0.887 58 S HN 0.469 nan 8.310 nan 0.000 0.516 59 D N 1.972 122.393 120.400 0.036 0.000 2.310 59 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 59 D C 1.273 177.587 176.300 0.024 0.000 0.965 59 D CA 0.754 54.770 54.000 0.027 0.000 0.879 59 D CB -0.362 40.455 40.800 0.027 0.000 0.921 59 D HN 0.675 nan 8.370 nan 0.000 0.510 60 N N 0.857 119.574 118.700 0.029 0.000 2.521 60 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 60 N C 0.172 175.698 175.510 0.027 0.000 1.146 60 N CA 0.042 53.109 53.050 0.028 0.000 0.893 60 N CB -0.017 38.490 38.487 0.035 0.000 0.975 60 N HN 0.235 nan 8.380 nan 0.000 0.451 61 R N -2.013 118.501 120.500 0.023 0.000 2.817 61 R HA 0.507 4.847 4.340 -0.000 0.000 0.268 61 R C -1.628 174.678 176.300 0.010 0.000 1.027 61 R CA -0.946 55.166 56.100 0.020 0.000 0.928 61 R CB 0.473 30.789 30.300 0.026 0.000 1.228 61 R HN -0.238 nan 8.270 nan 0.000 0.469 62 D N 0.664 121.067 120.400 0.006 0.000 2.345 62 D HA 0.046 4.686 4.640 -0.000 0.000 0.247 62 D C -0.680 175.611 176.300 -0.014 0.000 1.108 62 D CA 0.079 54.076 54.000 -0.004 0.000 0.894 62 D CB 1.013 41.810 40.800 -0.005 0.000 1.203 62 D HN 0.480 nan 8.370 nan 0.000 0.430 63 D N 0.789 121.174 120.400 -0.025 0.000 2.517 63 D HA 0.192 4.832 4.640 -0.000 0.000 0.220 63 D C -0.874 175.394 176.300 -0.052 0.000 1.158 63 D CA -0.324 53.649 54.000 -0.045 0.000 0.992 63 D CB -0.344 40.425 40.800 -0.052 0.000 1.058 63 D HN 0.262 nan 8.370 nan 0.000 0.516 64 S N 1.753 117.425 115.700 -0.048 0.000 2.611 64 S HA 0.482 4.952 4.470 -0.000 0.000 0.268 64 S C -2.443 172.133 174.600 -0.040 0.000 1.156 64 S CA -1.080 57.092 58.200 -0.047 0.000 0.817 64 S CB 1.640 64.822 63.200 -0.031 0.000 1.122 64 S HN -0.043 nan 8.310 nan 0.000 0.466 65 P HA -0.025 nan 4.420 nan 0.000 0.216 65 P C 0.897 178.203 177.300 0.011 0.000 1.150 65 P CA 1.410 64.500 63.100 -0.017 0.000 0.837 65 P CB 0.002 31.687 31.700 -0.025 0.000 0.786 66 E N -0.681 119.517 120.200 -0.003 0.000 2.106 66 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 66 E C 2.278 178.883 176.600 0.009 0.000 0.984 66 E CA 1.536 57.935 56.400 -0.002 0.000 0.806 66 E CB -1.460 28.235 29.700 -0.008 0.000 0.750 66 E HN 0.221 nan 8.360 nan 0.000 0.458 67 G N 0.476 109.280 108.800 0.008 0.000 2.408 67 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 67 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 67 G C 1.621 176.540 174.900 0.033 0.000 1.150 67 G CA 0.601 45.710 45.100 0.015 0.000 0.776 67 G HN 0.182 nan 8.290 nan 0.000 0.542 68 I N 0.263 120.858 120.570 0.042 0.000 2.202 68 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 68 I C 2.753 178.949 176.117 0.131 0.000 1.091 68 I CA 0.448 61.802 61.300 0.090 0.000 1.368 68 I CB -0.234 37.837 38.000 0.118 0.000 1.058 68 I HN 0.012 nan 8.210 nan 0.000 0.410 69 V N 1.135 121.117 119.914 0.113 0.000 2.343 69 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 69 V C 2.541 178.681 176.094 0.076 0.000 1.051 69 V CA 2.040 64.371 62.300 0.052 0.000 1.036 69 V CB -0.677 31.093 31.823 -0.089 0.000 0.654 69 V HN 0.424 nan 8.190 nan 0.000 0.451 70 K N 0.240 120.673 120.400 0.056 0.000 2.026 70 K HA -0.279 4.041 4.320 -0.000 0.000 0.208 70 K C 2.226 178.885 176.600 0.098 0.000 1.048 70 K CA 2.179 58.507 56.287 0.069 0.000 0.929 70 K CB -0.194 32.333 32.500 0.045 0.000 0.713 70 K HN 0.581 nan 8.250 nan 0.000 0.439 71 E N 0.578 120.832 120.200 0.090 0.000 2.085 71 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 71 E C 1.967 178.663 176.600 0.161 0.000 0.994 71 E CA 1.593 58.058 56.400 0.108 0.000 0.801 71 E CB -0.117 29.618 29.700 0.059 0.000 0.743 71 E HN 0.401 nan 8.360 nan 0.000 0.453 72 I N 0.774 121.425 120.570 0.134 0.000 2.179 72 I HA -0.269 3.900 4.170 -0.000 0.000 0.242 72 I C 2.695 178.918 176.117 0.178 0.000 1.088 72 I CA 1.344 62.727 61.300 0.139 0.000 1.357 72 I CB -0.271 37.739 38.000 0.017 0.000 1.051 72 I HN 0.118 nan 8.210 nan 0.000 0.409 73 K N 1.144 121.666 120.400 0.203 0.000 2.063 73 K HA -0.220 4.099 4.320 -0.000 0.000 0.208 73 K C 1.945 178.616 176.600 0.118 0.000 1.048 73 K CA 1.678 58.070 56.287 0.175 0.000 0.928 73 K CB 0.010 32.647 32.500 0.229 0.000 0.713 73 K HN 0.345 nan 8.250 nan 0.000 0.442 74 E N -0.814 119.468 120.200 0.137 0.000 2.106 74 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 74 E C 1.674 178.348 176.600 0.124 0.000 0.984 74 E CA 1.157 57.622 56.400 0.109 0.000 0.806 74 E CB -0.193 29.574 29.700 0.112 0.000 0.750 74 E HN 0.459 nan 8.360 nan 0.000 0.458 75 W N 2.008 123.328 121.300 0.034 0.000 2.379 75 W HA -0.096 4.563 4.660 -0.000 0.000 0.307 75 W C 2.110 178.615 176.519 -0.023 0.000 1.200 75 W CA 1.329 58.694 57.345 0.032 0.000 1.297 75 W CB 0.082 29.620 29.460 0.131 0.000 1.140 75 W HN -0.171 nan 8.180 nan 0.000 0.507 76 R N -0.020 120.563 120.500 0.139 0.000 2.073 76 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 76 R C 2.438 178.605 176.300 -0.222 0.000 1.134 76 R CA 1.666 57.705 56.100 -0.102 0.000 0.952 76 R CB -1.098 29.188 30.300 -0.023 0.000 0.850 76 R HN 0.237 nan 8.270 nan 0.000 0.433 77 A N 1.357 124.103 122.820 -0.123 0.000 1.908 77 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 77 A C 2.368 179.854 177.584 -0.165 0.000 1.181 77 A CA 1.831 53.799 52.037 -0.115 0.000 0.627 77 A CB -0.698 18.272 19.000 -0.051 0.000 0.818 77 A HN 0.422 nan 8.150 nan 0.000 0.445 78 A N -0.473 122.227 122.820 -0.200 0.000 2.019 78 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 78 A C 1.636 179.026 177.584 -0.323 0.000 1.164 78 A CA 1.404 53.305 52.037 -0.226 0.000 0.644 78 A CB -0.406 18.469 19.000 -0.208 0.000 0.805 78 A HN 0.582 nan 8.150 nan 0.000 0.449 79 N N -0.712 117.696 118.700 -0.486 0.000 2.251 79 N HA 0.166 4.906 4.740 -0.000 0.000 0.217 79 N C 0.881 176.191 175.510 -0.334 0.000 1.124 79 N CA 0.698 53.442 53.050 -0.510 0.000 0.843 79 N CB 0.463 38.395 38.487 -0.925 0.000 1.024 79 N HN 0.535 nan 8.380 nan 0.000 0.501 80 G N 1.666 110.318 108.800 -0.246 0.000 2.258 80 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.274 80 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.274 80 G C 0.015 174.823 174.900 -0.153 0.000 1.021 80 G CA 0.580 45.580 45.100 -0.167 0.000 0.798 80 G HN 0.315 nan 8.290 nan 0.000 0.507 81 K N 0.750 121.040 120.400 -0.183 0.000 2.098 81 K HA 0.466 4.786 4.320 -0.000 0.000 0.258 81 K C -1.963 174.567 176.600 -0.117 0.000 0.973 81 K CA -1.787 54.417 56.287 -0.137 0.000 0.898 81 K CB 1.325 33.744 32.500 -0.135 0.000 1.057 81 K HN 0.061 nan 8.250 nan 0.000 0.447 82 P HA -0.035 nan 4.420 nan 0.000 0.266 82 P C -0.211 177.003 177.300 -0.144 0.000 1.195 82 P CA -0.040 63.005 63.100 -0.092 0.000 0.768 82 P CB 0.666 32.326 31.700 -0.066 0.000 0.838 83 G N 1.670 110.394 108.800 -0.127 0.000 2.568 83 G HA2 0.462 4.422 3.960 -0.000 0.000 0.293 83 G HA3 0.462 4.422 3.960 -0.000 0.000 0.293 83 G C -0.640 174.139 174.900 -0.200 0.000 1.347 83 G CA -0.792 44.192 45.100 -0.193 0.000 1.039 83 G HN 0.280 nan 8.290 nan 0.000 0.523 84 F N 0.004 119.946 119.950 -0.013 0.000 2.545 84 F HA 0.222 4.749 4.527 -0.000 0.000 0.348 84 F C 1.267 177.092 175.800 0.042 0.000 1.163 84 F CA 0.197 58.209 58.000 0.021 0.000 1.331 84 F CB 0.724 39.728 39.000 0.007 0.000 1.138 84 F HN 0.236 nan 8.300 nan 0.000 0.602 85 K N 1.641 122.210 120.400 0.281 0.000 2.382 85 K HA 0.028 4.348 4.320 -0.000 0.000 0.275 85 K C -0.481 176.205 176.600 0.144 0.000 1.009 85 K CA -0.416 55.971 56.287 0.166 0.000 0.970 85 K CB 0.445 33.033 32.500 0.146 0.000 0.934 85 K HN 0.448 nan 8.250 nan 0.000 0.479 86 Q N 2.703 122.560 119.800 0.094 0.000 2.771 86 Q HA 0.282 4.622 4.340 -0.000 0.000 0.239 86 Q C -0.256 175.777 176.000 0.055 0.000 1.231 86 Q CA -0.265 55.581 55.803 0.073 0.000 1.056 86 Q CB 1.398 30.170 28.738 0.056 0.000 1.284 86 Q HN 0.807 nan 8.270 nan 0.000 0.558 87 G N 0.000 108.834 108.800 0.057 0.000 5.446 87 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 87 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 87 G CA 0.000 45.125 45.100 0.042 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925