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 1mz8_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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 E N 2.441 122.637 120.200 -0.005 0.000 2.167 2 E HA 0.610 4.960 4.350 -0.000 0.000 0.284 2 E C -0.915 175.668 176.600 -0.028 0.000 1.016 2 E CA -0.297 56.086 56.400 -0.030 0.000 0.817 2 E CB 1.436 31.111 29.700 -0.041 0.000 1.080 2 E HN 0.471 nan 8.360 nan 0.000 0.397 3 L N 4.252 125.423 121.223 -0.087 0.000 2.261 3 L HA 0.203 4.543 4.340 -0.000 0.000 0.289 3 L C 0.712 177.558 176.870 -0.040 0.000 1.059 3 L CA -0.580 54.151 54.840 -0.181 0.000 0.816 3 L CB 0.275 41.981 42.059 -0.589 0.000 1.191 3 L HN 0.092 nan 8.230 nan 0.000 0.431 4 K N 2.695 123.154 120.400 0.098 0.000 2.107 4 K HA 0.125 4.445 4.320 -0.000 0.000 0.251 4 K C 0.864 177.652 176.600 0.313 0.000 1.012 4 K CA -0.440 55.869 56.287 0.038 0.000 0.920 4 K CB 0.873 33.175 32.500 -0.330 0.000 1.033 4 K HN 0.538 nan 8.250 nan 0.000 0.478 5 N N -0.699 118.116 118.700 0.191 0.000 2.412 5 N HA -0.046 4.693 4.740 -0.000 0.000 0.184 5 N C -0.477 175.144 175.510 0.185 0.000 1.101 5 N CA -0.047 53.133 53.050 0.216 0.000 0.881 5 N CB 0.450 39.012 38.487 0.125 0.000 0.969 5 N HN 0.209 nan 8.380 nan 0.000 0.459 6 S N -0.175 115.645 115.700 0.201 0.000 2.556 6 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 6 S C 0.964 175.721 174.600 0.261 0.000 1.135 6 S CA -0.733 57.561 58.200 0.157 0.000 0.858 6 S CB 1.700 64.948 63.200 0.080 0.000 1.114 6 S HN -0.104 nan 8.310 nan 0.000 0.468 7 I N 2.318 122.959 120.570 0.118 0.000 2.335 7 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 7 I C 2.513 178.687 176.117 0.095 0.000 1.129 7 I CA 1.689 63.013 61.300 0.040 0.000 1.402 7 I CB -1.325 36.454 38.000 -0.368 0.000 1.069 7 I HN 0.801 nan 8.210 nan 0.000 0.424 8 S N -0.347 115.381 115.700 0.046 0.000 2.507 8 S HA -0.111 4.358 4.470 -0.000 0.000 0.235 8 S C 1.266 175.931 174.600 0.108 0.000 0.988 8 S CA 0.779 59.011 58.200 0.054 0.000 0.944 8 S CB -0.283 62.926 63.200 0.015 0.000 0.762 8 S HN 0.412 nan 8.310 nan 0.000 0.526 9 D N -0.197 120.283 120.400 0.132 0.000 2.348 9 D HA 0.128 4.768 4.640 -0.000 0.000 0.211 9 D C -0.590 175.731 176.300 0.035 0.000 0.998 9 D CA 0.357 54.385 54.000 0.047 0.000 0.873 9 D CB 0.032 40.812 40.800 -0.034 0.000 0.925 9 D HN 0.472 nan 8.370 nan 0.000 0.524 10 Y N 1.205 121.634 120.300 0.215 0.000 2.330 10 Y HA 0.172 4.722 4.550 -0.000 0.000 0.336 10 Y C 1.313 177.410 175.900 0.329 0.000 1.036 10 Y CA -0.775 57.510 58.100 0.308 0.000 1.125 10 Y CB 1.154 39.921 38.460 0.511 0.000 1.194 10 Y HN -0.245 nan 8.280 nan 0.000 0.469 11 T N -1.497 113.272 114.554 0.357 0.000 2.788 11 T HA 0.177 4.527 4.350 -0.000 0.000 0.280 11 T C 0.971 175.737 174.700 0.110 0.000 0.984 11 T CA -0.618 61.613 62.100 0.218 0.000 0.972 11 T CB 0.956 69.895 68.868 0.119 0.000 1.039 11 T HN 0.746 nan 8.240 nan 0.000 0.530 12 E N 0.378 120.490 120.200 -0.146 0.000 2.110 12 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 12 E C 2.463 178.988 176.600 -0.124 0.000 0.988 12 E CA 1.111 57.250 56.400 -0.434 0.000 0.804 12 E CB -0.417 29.048 29.700 -0.390 0.000 0.745 12 E HN 0.783 nan 8.360 nan 0.000 0.458 13 A N 1.515 124.322 122.820 -0.023 0.000 1.902 13 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 13 A C 1.899 179.534 177.584 0.084 0.000 1.181 13 A CA 1.506 53.557 52.037 0.024 0.000 0.623 13 A CB -0.395 18.620 19.000 0.026 0.000 0.818 13 A HN 0.177 nan 8.150 nan 0.000 0.443 14 E N -1.734 118.563 120.200 0.163 0.000 2.150 14 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 14 E C 1.684 178.491 176.600 0.344 0.000 0.985 14 E CA 1.021 57.579 56.400 0.264 0.000 0.814 14 E CB -0.200 29.704 29.700 0.340 0.000 0.752 14 E HN 0.716 nan 8.360 nan 0.000 0.466 15 F N 0.742 120.779 119.950 0.144 0.000 2.206 15 F HA -0.140 4.386 4.527 -0.000 0.000 0.298 15 F C 2.077 177.865 175.800 -0.020 0.000 1.090 15 F CA 0.720 58.706 58.000 -0.022 0.000 1.323 15 F CB 0.048 38.979 39.000 -0.115 0.000 1.028 15 F HN -0.211 nan 8.300 nan 0.000 0.492 16 V N 0.325 120.295 119.914 0.094 0.000 2.392 16 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 16 V C 2.212 178.287 176.094 -0.032 0.000 1.059 16 V CA 2.239 64.550 62.300 0.019 0.000 1.051 16 V CB -0.742 31.091 31.823 0.015 0.000 0.658 16 V HN 0.392 nan 8.190 nan 0.000 0.455 17 Q N -0.804 118.998 119.800 0.003 0.000 2.084 17 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 17 Q C 2.251 178.228 176.000 -0.038 0.000 0.978 17 Q CA 1.864 57.667 55.803 0.000 0.000 0.844 17 Q CB -0.338 28.425 28.738 0.043 0.000 0.898 17 Q HN 0.586 nan 8.270 nan 0.000 0.426 18 L N 0.388 121.561 121.223 -0.084 0.000 2.046 18 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 18 L C 1.828 178.583 176.870 -0.192 0.000 1.077 18 L CA 1.598 56.354 54.840 -0.139 0.000 0.747 18 L CB -0.355 41.539 42.059 -0.275 0.000 0.896 18 L HN 0.197 nan 8.230 nan 0.000 0.432 19 L N -0.453 120.618 121.223 -0.253 0.000 2.083 19 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 19 L C 2.557 179.339 176.870 -0.146 0.000 1.083 19 L CA 1.197 55.911 54.840 -0.211 0.000 0.752 19 L CB -0.742 41.225 42.059 -0.153 0.000 0.899 19 L HN 0.281 nan 8.230 nan 0.000 0.433 20 K N -0.219 120.121 120.400 -0.101 0.000 2.217 20 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 20 K C 1.922 178.484 176.600 -0.064 0.000 1.051 20 K CA 0.782 57.025 56.287 -0.074 0.000 0.952 20 K CB 0.021 32.491 32.500 -0.049 0.000 0.736 20 K HN 0.162 nan 8.250 nan 0.000 0.453 21 E N 1.516 121.680 120.200 -0.060 0.000 2.106 21 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 21 E C 1.844 178.415 176.600 -0.048 0.000 0.984 21 E CA 0.767 57.142 56.400 -0.042 0.000 0.806 21 E CB -0.137 29.547 29.700 -0.027 0.000 0.750 21 E HN 0.204 nan 8.360 nan 0.000 0.458 22 I N 0.638 121.162 120.570 -0.077 0.000 2.252 22 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 22 I C 2.166 178.237 176.117 -0.077 0.000 1.102 22 I CA 1.235 62.486 61.300 -0.082 0.000 1.385 22 I CB -0.201 37.705 38.000 -0.157 0.000 1.064 22 I HN 0.171 nan 8.210 nan 0.000 0.414 23 E N 0.609 120.750 120.200 -0.098 0.000 2.110 23 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 23 E C 2.118 178.691 176.600 -0.045 0.000 0.988 23 E CA 1.163 57.513 56.400 -0.083 0.000 0.804 23 E CB -0.091 29.555 29.700 -0.090 0.000 0.745 23 E HN 0.396 nan 8.360 nan 0.000 0.458 24 K N 0.949 121.326 120.400 -0.038 0.000 2.057 24 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 24 K C 1.868 178.460 176.600 -0.015 0.000 1.050 24 K CA 1.184 57.456 56.287 -0.024 0.000 0.935 24 K CB 0.192 32.679 32.500 -0.022 0.000 0.715 24 K HN -0.081 nan 8.250 nan 0.000 0.439 25 E N 0.760 120.952 120.200 -0.012 0.000 2.208 25 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 25 E C 1.550 178.155 176.600 0.009 0.000 0.988 25 E CA 0.743 57.143 56.400 -0.001 0.000 0.828 25 E CB -0.296 29.406 29.700 0.003 0.000 0.763 25 E HN 0.450 nan 8.360 nan 0.000 0.478 26 N N 0.346 119.056 118.700 0.016 0.000 2.192 26 N HA -0.152 4.587 4.740 -0.000 0.000 0.188 26 N C 1.680 177.199 175.510 0.015 0.000 1.013 26 N CA 1.504 54.576 53.050 0.036 0.000 0.863 26 N CB 0.172 38.685 38.487 0.045 0.000 0.990 26 N HN 0.062 nan 8.380 nan 0.000 0.430 27 V N -2.588 117.328 119.914 0.003 0.000 3.647 27 V HA 0.467 4.587 4.120 -0.000 0.000 0.279 27 V C 0.620 176.712 176.094 -0.003 0.000 1.314 27 V CA -0.428 61.870 62.300 -0.002 0.000 1.125 27 V CB -0.524 31.294 31.823 -0.007 0.000 0.907 27 V HN 0.081 nan 8.190 nan 0.000 0.434 28 A N 0.429 123.248 122.820 -0.002 0.000 2.366 28 A HA 0.753 5.073 4.320 -0.000 0.000 0.249 28 A C 1.809 179.391 177.584 -0.003 0.000 1.084 28 A CA 0.374 52.410 52.037 -0.003 0.000 0.794 28 A CB 0.608 19.607 19.000 -0.001 0.000 1.034 28 A HN 0.925 nan 8.150 nan 0.000 0.491 29 A N 0.754 123.572 122.820 -0.003 0.000 1.948 29 A HA 0.120 4.440 4.320 -0.000 0.000 0.220 29 A C 1.483 179.064 177.584 -0.004 0.000 1.177 29 A CA 2.360 54.395 52.037 -0.004 0.000 0.636 29 A CB -1.014 17.984 19.000 -0.004 0.000 0.815 29 A HN 1.578 nan 8.150 nan 0.000 0.449 30 T N -5.373 109.179 114.554 -0.003 0.000 2.883 30 T HA 0.566 4.915 4.350 -0.000 0.000 0.284 30 T C -0.420 174.279 174.700 -0.003 0.000 1.041 30 T CA -0.225 61.873 62.100 -0.004 0.000 1.007 30 T CB 1.478 70.344 68.868 -0.003 0.000 1.220 30 T HN -0.019 nan 8.240 nan 0.000 0.552 31 D N -0.451 119.947 120.400 -0.004 0.000 2.395 31 D HA 0.189 4.828 4.640 -0.000 0.000 0.213 31 D C 0.700 177.002 176.300 0.004 0.000 1.110 31 D CA 0.065 54.064 54.000 -0.002 0.000 0.835 31 D CB 0.117 40.910 40.800 -0.011 0.000 0.965 31 D HN 0.597 nan 8.370 nan 0.000 0.505 32 D N -0.047 120.355 120.400 0.004 0.000 2.106 32 D HA -0.153 4.486 4.640 -0.000 0.000 0.191 32 D C 2.085 178.393 176.300 0.012 0.000 0.997 32 D CA 1.075 55.079 54.000 0.007 0.000 0.834 32 D CB 0.186 40.989 40.800 0.005 0.000 0.956 32 D HN 0.020 nan 8.370 nan 0.000 0.448 33 V N 0.361 120.282 119.914 0.011 0.000 2.407 33 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 33 V C 2.172 178.279 176.094 0.021 0.000 1.041 33 V CA 0.773 63.081 62.300 0.014 0.000 1.040 33 V CB -0.440 31.388 31.823 0.008 0.000 0.671 33 V HN 0.166 nan 8.190 nan 0.000 0.455 34 L N 0.928 122.163 121.223 0.020 0.000 2.021 34 L HA -0.253 4.086 4.340 -0.000 0.000 0.215 34 L C 2.014 178.909 176.870 0.042 0.000 1.074 34 L CA 2.329 57.187 54.840 0.029 0.000 0.760 34 L CB -0.935 41.141 42.059 0.029 0.000 0.889 34 L HN 0.308 nan 8.230 nan 0.000 0.433 35 D N -1.027 119.394 120.400 0.035 0.000 2.218 35 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 35 D C 2.307 178.645 176.300 0.063 0.000 0.976 35 D CA 1.338 55.364 54.000 0.043 0.000 0.853 35 D CB -0.167 40.649 40.800 0.026 0.000 0.939 35 D HN 0.324 nan 8.370 nan 0.000 0.481 36 V N 0.590 120.539 119.914 0.059 0.000 2.407 36 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 36 V C 2.488 178.648 176.094 0.109 0.000 1.041 36 V CA 0.860 63.203 62.300 0.073 0.000 1.040 36 V CB -0.264 31.587 31.823 0.048 0.000 0.671 36 V HN 0.197 nan 8.190 nan 0.000 0.455 37 L N -0.700 120.577 121.223 0.091 0.000 2.083 37 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 37 L C 2.374 179.347 176.870 0.173 0.000 1.083 37 L CA 1.452 56.364 54.840 0.121 0.000 0.752 37 L CB -0.560 41.536 42.059 0.062 0.000 0.899 37 L HN 0.301 nan 8.230 nan 0.000 0.433 38 L N -0.528 120.775 121.223 0.134 0.000 2.056 38 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 38 L C 2.531 179.532 176.870 0.217 0.000 1.078 38 L CA 1.223 56.158 54.840 0.159 0.000 0.749 38 L CB -0.480 41.653 42.059 0.122 0.000 0.901 38 L HN 0.277 nan 8.230 nan 0.000 0.433 39 E N -0.917 119.385 120.200 0.169 0.000 2.085 39 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 39 E C 2.103 178.811 176.600 0.179 0.000 0.994 39 E CA 1.125 57.618 56.400 0.154 0.000 0.801 39 E CB -0.194 29.578 29.700 0.121 0.000 0.743 39 E HN 0.506 nan 8.360 nan 0.000 0.453 40 H N -0.137 119.010 119.070 0.129 0.000 2.321 40 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 40 H C 2.117 177.539 175.328 0.158 0.000 1.087 40 H CA 1.663 57.789 56.048 0.130 0.000 1.319 40 H CB -0.168 29.668 29.762 0.123 0.000 1.379 40 H HN 0.190 nan 8.280 nan 0.000 0.501 41 F N 1.200 121.128 119.950 -0.038 0.000 2.091 41 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 41 F C 2.378 178.165 175.800 -0.021 0.000 1.103 41 F CA 1.652 59.620 58.000 -0.053 0.000 1.228 41 F CB -0.612 38.382 39.000 -0.010 0.000 0.984 41 F HN -0.047 nan 8.300 nan 0.000 0.477 42 V N 0.870 120.874 119.914 0.149 0.000 2.358 42 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 42 V C 2.466 178.511 176.094 -0.081 0.000 1.047 42 V CA 2.283 64.601 62.300 0.031 0.000 1.035 42 V CB -0.785 31.119 31.823 0.134 0.000 0.658 42 V HN 0.373 nan 8.190 nan 0.000 0.452 43 K N 0.766 121.133 120.400 -0.055 0.000 2.026 43 K HA -0.179 4.140 4.320 -0.000 0.000 0.208 43 K C 2.150 178.684 176.600 -0.110 0.000 1.048 43 K CA 2.267 58.519 56.287 -0.057 0.000 0.929 43 K CB -0.285 32.208 32.500 -0.012 0.000 0.713 43 K HN 0.631 nan 8.250 nan 0.000 0.439 44 I N -0.728 119.719 120.570 -0.205 0.000 2.617 44 I HA -0.104 4.066 4.170 -0.000 0.000 0.256 44 I C 2.093 178.098 176.117 -0.187 0.000 1.167 44 I CA 1.490 62.690 61.300 -0.167 0.000 1.469 44 I CB -0.802 37.102 38.000 -0.162 0.000 1.098 44 I HN 0.188 nan 8.210 nan 0.000 0.436 45 T N -1.419 112.955 114.554 -0.300 0.000 2.896 45 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 45 T C 1.034 175.642 174.700 -0.153 0.000 1.050 45 T CA 1.142 63.045 62.100 -0.328 0.000 1.140 45 T CB -0.424 68.087 68.868 -0.596 0.000 0.877 45 T HN 0.652 nan 8.240 nan 0.000 0.457 46 E N -0.398 119.720 120.200 -0.137 0.000 3.496 46 E HA -0.220 4.130 4.350 -0.000 0.000 0.300 46 E C -0.097 176.400 176.600 -0.171 0.000 0.877 46 E CA 0.640 57.014 56.400 -0.044 0.000 1.050 46 E CB -1.915 27.837 29.700 0.086 0.000 1.532 46 E HN 0.757 nan 8.360 nan 0.000 0.447 47 H N 1.428 120.181 119.070 -0.528 0.000 2.722 47 H HA 0.063 4.619 4.556 -0.000 0.000 0.328 47 H C -1.248 173.777 175.328 -0.505 0.000 1.067 47 H CA -1.282 54.161 56.048 -1.008 0.000 1.447 47 H CB 1.159 30.368 29.762 -0.921 0.000 1.469 47 H HN -0.080 nan 8.280 nan 0.000 0.544 48 P HA -0.139 nan 4.420 nan 0.000 0.219 48 P C 0.435 177.765 177.300 0.049 0.000 1.146 48 P CA 1.019 64.046 63.100 -0.121 0.000 0.808 48 P CB 0.515 32.135 31.700 -0.132 0.000 0.779 49 D N -0.764 119.806 120.400 0.284 0.000 2.340 49 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 49 D C 1.691 178.040 176.300 0.082 0.000 1.039 49 D CA 0.889 54.970 54.000 0.135 0.000 0.866 49 D CB -0.055 40.790 40.800 0.075 0.000 0.913 49 D HN 0.141 nan 8.370 nan 0.000 0.523 50 G N 1.735 110.592 108.800 0.095 0.000 2.672 50 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.324 50 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.324 50 G C 1.370 176.441 174.900 0.285 0.000 1.286 50 G CA 2.016 47.212 45.100 0.161 0.000 1.004 50 G HN 0.320 nan 8.290 nan 0.000 0.548 51 T N -1.609 113.104 114.554 0.265 0.000 3.025 51 T HA -0.012 4.338 4.350 -0.000 0.000 0.270 51 T C 1.617 176.466 174.700 0.248 0.000 1.126 51 T CA 2.025 64.271 62.100 0.243 0.000 1.105 51 T CB -0.244 68.785 68.868 0.268 0.000 0.884 51 T HN 0.440 nan 8.240 nan 0.000 0.522 52 D N 1.459 121.981 120.400 0.203 0.000 2.218 52 D HA 0.008 4.647 4.640 -0.000 0.000 0.204 52 D C 1.927 178.300 176.300 0.123 0.000 0.976 52 D CA 0.560 54.700 54.000 0.235 0.000 0.853 52 D CB -0.353 40.523 40.800 0.127 0.000 0.939 52 D HN 0.415 nan 8.370 nan 0.000 0.481 53 L N -0.003 121.237 121.223 0.027 0.000 2.131 53 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 53 L C 2.234 179.060 176.870 -0.074 0.000 1.092 53 L CA 0.731 55.553 54.840 -0.030 0.000 0.759 53 L CB -0.151 41.932 42.059 0.040 0.000 0.903 53 L HN 0.065 nan 8.230 nan 0.000 0.435 54 I N -2.264 118.189 120.570 -0.195 0.000 2.556 54 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 54 I C 1.867 177.691 176.117 -0.490 0.000 1.105 54 I CA 0.938 61.961 61.300 -0.461 0.000 1.436 54 I CB -0.037 37.445 38.000 -0.863 0.000 1.139 54 I HN 0.074 nan 8.210 nan 0.000 0.438 55 Y N -1.135 119.079 120.300 -0.143 0.000 2.510 55 Y HA 0.061 4.610 4.550 -0.000 0.000 0.273 55 Y C 0.239 175.794 175.900 -0.574 0.000 1.119 55 Y CA 0.275 58.203 58.100 -0.287 0.000 1.286 55 Y CB 0.175 38.506 38.460 -0.215 0.000 1.061 55 Y HN 0.057 nan 8.280 nan 0.000 0.542 56 Y N 1.030 121.370 120.300 0.067 0.000 2.470 56 Y HA 0.324 4.873 4.550 -0.000 0.000 0.352 56 Y C -2.429 173.469 175.900 -0.002 0.000 0.967 56 Y CA -3.162 54.959 58.100 0.034 0.000 1.121 56 Y CB 0.142 38.625 38.460 0.038 0.000 1.149 56 Y HN -0.099 nan 8.280 nan 0.000 0.641 57 P HA 0.097 nan 4.420 nan 0.000 0.271 57 P C -0.062 177.260 177.300 0.038 0.000 1.218 57 P CA 0.097 63.205 63.100 0.013 0.000 0.780 57 P CB 1.425 33.108 31.700 -0.029 0.000 0.901 58 S N 1.474 117.195 115.700 0.036 0.000 2.572 58 S HA 0.026 4.496 4.470 -0.000 0.000 0.279 58 S C 1.128 175.747 174.600 0.031 0.000 1.341 58 S CA -0.462 57.764 58.200 0.043 0.000 1.043 58 S CB 0.128 63.355 63.200 0.045 0.000 0.887 58 S HN 0.468 nan 8.310 nan 0.000 0.516 59 D N 1.882 122.301 120.400 0.033 0.000 2.310 59 D HA -0.109 4.530 4.640 -0.000 0.000 0.212 59 D C 1.369 177.682 176.300 0.023 0.000 0.965 59 D CA 0.750 54.764 54.000 0.024 0.000 0.879 59 D CB -0.288 40.527 40.800 0.025 0.000 0.921 59 D HN 0.650 nan 8.370 nan 0.000 0.510 60 N N 0.947 119.664 118.700 0.028 0.000 2.449 60 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 60 N C 0.092 175.618 175.510 0.027 0.000 1.161 60 N CA 0.049 53.115 53.050 0.028 0.000 0.863 60 N CB 0.042 38.549 38.487 0.034 0.000 0.980 60 N HN 0.241 nan 8.380 nan 0.000 0.458 61 R N -2.004 118.510 120.500 0.024 0.000 2.817 61 R HA 0.493 4.833 4.340 -0.000 0.000 0.268 61 R C -1.616 174.691 176.300 0.011 0.000 1.027 61 R CA -0.905 55.208 56.100 0.021 0.000 0.928 61 R CB 0.270 30.587 30.300 0.030 0.000 1.228 61 R HN -0.263 nan 8.270 nan 0.000 0.469 62 D N 0.747 121.151 120.400 0.007 0.000 2.350 62 D HA 0.036 4.676 4.640 -0.000 0.000 0.249 62 D C -0.635 175.657 176.300 -0.013 0.000 1.119 62 D CA 0.148 54.146 54.000 -0.003 0.000 0.886 62 D CB 0.959 41.757 40.800 -0.003 0.000 1.195 62 D HN 0.475 nan 8.370 nan 0.000 0.437 63 D N 1.015 121.400 120.400 -0.025 0.000 2.517 63 D HA 0.153 4.793 4.640 -0.000 0.000 0.220 63 D C -0.857 175.412 176.300 -0.051 0.000 1.158 63 D CA -0.300 53.673 54.000 -0.046 0.000 0.992 63 D CB -0.370 40.397 40.800 -0.054 0.000 1.058 63 D HN 0.252 nan 8.370 nan 0.000 0.516 64 S N 1.692 117.365 115.700 -0.045 0.000 2.588 64 S HA 0.494 4.964 4.470 -0.000 0.000 0.269 64 S C -2.433 172.147 174.600 -0.035 0.000 1.157 64 S CA -1.108 57.065 58.200 -0.044 0.000 0.824 64 S CB 1.771 64.954 63.200 -0.028 0.000 1.126 64 S HN -0.059 nan 8.310 nan 0.000 0.464 65 P HA -0.036 nan 4.420 nan 0.000 0.216 65 P C 0.886 178.199 177.300 0.020 0.000 1.150 65 P CA 1.398 64.492 63.100 -0.010 0.000 0.837 65 P CB 0.011 31.698 31.700 -0.022 0.000 0.786 66 E N -0.625 119.577 120.200 0.003 0.000 2.072 66 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 66 E C 2.298 178.908 176.600 0.016 0.000 0.985 66 E CA 1.539 57.941 56.400 0.004 0.000 0.801 66 E CB -1.503 28.194 29.700 -0.004 0.000 0.750 66 E HN 0.219 nan 8.360 nan 0.000 0.452 67 G N 0.460 109.268 108.800 0.013 0.000 2.408 67 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.217 67 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.217 67 G C 1.626 176.551 174.900 0.041 0.000 1.150 67 G CA 0.624 45.737 45.100 0.021 0.000 0.776 67 G HN 0.185 nan 8.290 nan 0.000 0.542 68 I N 0.164 120.765 120.570 0.052 0.000 2.202 68 I HA -0.116 4.054 4.170 -0.000 0.000 0.242 68 I C 2.738 178.945 176.117 0.149 0.000 1.091 68 I CA 0.377 61.739 61.300 0.102 0.000 1.368 68 I CB -0.176 37.901 38.000 0.128 0.000 1.058 68 I HN 0.009 nan 8.210 nan 0.000 0.410 69 V N 1.067 121.062 119.914 0.135 0.000 2.343 69 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 69 V C 2.523 178.673 176.094 0.093 0.000 1.051 69 V CA 2.022 64.373 62.300 0.084 0.000 1.036 69 V CB -0.596 31.201 31.823 -0.043 0.000 0.654 69 V HN 0.403 nan 8.190 nan 0.000 0.451 70 K N 0.181 120.622 120.400 0.069 0.000 2.026 70 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 70 K C 2.214 178.879 176.600 0.107 0.000 1.048 70 K CA 2.016 58.349 56.287 0.077 0.000 0.929 70 K CB -0.201 32.330 32.500 0.051 0.000 0.713 70 K HN 0.550 nan 8.250 nan 0.000 0.439 71 E N 0.465 120.727 120.200 0.104 0.000 2.077 71 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 71 E C 1.957 178.667 176.600 0.183 0.000 0.989 71 E CA 1.490 57.966 56.400 0.126 0.000 0.800 71 E CB -0.090 29.660 29.700 0.085 0.000 0.746 71 E HN 0.366 nan 8.360 nan 0.000 0.452 72 I N 0.919 121.583 120.570 0.157 0.000 2.127 72 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 72 I C 2.702 178.925 176.117 0.176 0.000 1.075 72 I CA 1.496 62.889 61.300 0.155 0.000 1.334 72 I CB -0.276 37.742 38.000 0.029 0.000 1.040 72 I HN 0.108 nan 8.210 nan 0.000 0.405 73 K N 1.055 121.572 120.400 0.196 0.000 2.063 73 K HA -0.229 4.090 4.320 -0.000 0.000 0.208 73 K C 1.953 178.617 176.600 0.107 0.000 1.048 73 K CA 1.740 58.124 56.287 0.162 0.000 0.928 73 K CB -0.019 32.619 32.500 0.229 0.000 0.713 73 K HN 0.348 nan 8.250 nan 0.000 0.442 74 E N -0.860 119.418 120.200 0.131 0.000 2.106 74 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 74 E C 1.681 178.347 176.600 0.111 0.000 0.984 74 E CA 1.148 57.609 56.400 0.102 0.000 0.806 74 E CB -0.191 29.575 29.700 0.109 0.000 0.750 74 E HN 0.470 nan 8.360 nan 0.000 0.458 75 W N 1.993 123.308 121.300 0.026 0.000 2.381 75 W HA -0.084 4.576 4.660 -0.000 0.000 0.301 75 W C 2.074 178.570 176.519 -0.038 0.000 1.205 75 W CA 1.262 58.616 57.345 0.015 0.000 1.285 75 W CB 0.080 29.598 29.460 0.097 0.000 1.133 75 W HN -0.176 nan 8.180 nan 0.000 0.521 76 R N -0.037 120.494 120.500 0.052 0.000 2.081 76 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 76 R C 2.401 178.548 176.300 -0.255 0.000 1.131 76 R CA 1.613 57.605 56.100 -0.181 0.000 0.960 76 R CB -0.986 29.264 30.300 -0.084 0.000 0.856 76 R HN 0.240 nan 8.270 nan 0.000 0.436 77 A N 1.257 123.988 122.820 -0.148 0.000 1.898 77 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 77 A C 2.354 179.834 177.584 -0.173 0.000 1.181 77 A CA 1.575 53.535 52.037 -0.128 0.000 0.620 77 A CB -0.585 18.379 19.000 -0.059 0.000 0.819 77 A HN 0.389 nan 8.150 nan 0.000 0.442 78 A N -0.220 122.477 122.820 -0.206 0.000 2.019 78 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 78 A C 1.621 179.011 177.584 -0.322 0.000 1.164 78 A CA 1.398 53.299 52.037 -0.226 0.000 0.644 78 A CB -0.437 18.440 19.000 -0.205 0.000 0.805 78 A HN 0.582 nan 8.150 nan 0.000 0.449 79 N N -0.634 117.773 118.700 -0.488 0.000 2.251 79 N HA 0.163 4.903 4.740 -0.000 0.000 0.217 79 N C 0.857 176.166 175.510 -0.334 0.000 1.124 79 N CA 0.676 53.423 53.050 -0.504 0.000 0.843 79 N CB 0.403 38.352 38.487 -0.897 0.000 1.024 79 N HN 0.535 nan 8.380 nan 0.000 0.501 80 G N 1.742 110.392 108.800 -0.250 0.000 2.283 80 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 80 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 80 G C -0.034 174.769 174.900 -0.162 0.000 1.029 80 G CA 0.584 45.581 45.100 -0.172 0.000 0.840 80 G HN 0.313 nan 8.290 nan 0.000 0.505 81 K N 0.679 120.960 120.400 -0.198 0.000 2.118 81 K HA 0.467 4.787 4.320 -0.000 0.000 0.254 81 K C -2.039 174.481 176.600 -0.133 0.000 0.961 81 K CA -1.873 54.320 56.287 -0.158 0.000 0.876 81 K CB 1.557 33.952 32.500 -0.176 0.000 1.077 81 K HN 0.049 nan 8.250 nan 0.000 0.440 82 P HA -0.039 nan 4.420 nan 0.000 0.265 82 P C -0.219 176.992 177.300 -0.148 0.000 1.193 82 P CA 0.011 63.052 63.100 -0.097 0.000 0.765 82 P CB 0.705 32.363 31.700 -0.070 0.000 0.823 83 G N 1.788 110.508 108.800 -0.133 0.000 2.606 83 G HA2 0.475 4.435 3.960 -0.000 0.000 0.262 83 G HA3 0.475 4.435 3.960 -0.000 0.000 0.262 83 G C -0.683 174.092 174.900 -0.209 0.000 1.394 83 G CA -0.797 44.174 45.100 -0.214 0.000 1.044 83 G HN 0.284 nan 8.290 nan 0.000 0.553 84 F N 0.088 120.027 119.950 -0.019 0.000 2.545 84 F HA 0.238 4.765 4.527 -0.000 0.000 0.348 84 F C 1.249 177.073 175.800 0.039 0.000 1.163 84 F CA 0.113 58.123 58.000 0.017 0.000 1.331 84 F CB 0.752 39.755 39.000 0.004 0.000 1.138 84 F HN 0.187 nan 8.300 nan 0.000 0.602 85 K N 2.191 122.765 120.400 0.289 0.000 2.436 85 K HA -0.028 4.291 4.320 -0.000 0.000 0.282 85 K C 0.279 176.967 176.600 0.147 0.000 1.044 85 K CA -0.209 56.180 56.287 0.171 0.000 1.028 85 K CB 0.408 33.000 32.500 0.153 0.000 0.919 85 K HN 0.527 nan 8.250 nan 0.000 0.474 86 Q N 2.528 122.388 119.800 0.100 0.000 2.247 86 Q HA 0.160 4.500 4.340 -0.000 0.000 0.234 86 Q C 0.280 176.314 176.000 0.057 0.000 0.899 86 Q CA 0.126 55.975 55.803 0.076 0.000 0.951 86 Q CB 0.676 29.448 28.738 0.057 0.000 1.057 86 Q HN 0.885 nan 8.270 nan 0.000 0.444 87 G N 0.000 108.838 108.800 0.063 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 45.128 45.100 0.046 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925