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_C 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 E N 2.285 122.482 120.200 -0.004 0.000 2.146 2 E HA 0.634 4.984 4.350 -0.000 0.000 0.282 2 E C -0.938 175.647 176.600 -0.027 0.000 0.989 2 E CA -0.336 56.047 56.400 -0.027 0.000 0.799 2 E CB 1.500 31.178 29.700 -0.037 0.000 1.088 2 E HN 0.499 nan 8.360 nan 0.000 0.397 3 L N 3.794 124.968 121.223 -0.082 0.000 2.268 3 L HA 0.255 4.594 4.340 -0.000 0.000 0.289 3 L C 0.710 177.572 176.870 -0.013 0.000 1.064 3 L CA -0.326 54.417 54.840 -0.163 0.000 0.824 3 L CB 0.314 42.048 42.059 -0.541 0.000 1.202 3 L HN 0.142 nan 8.230 nan 0.000 0.433 4 K N 2.145 122.600 120.400 0.091 0.000 2.154 4 K HA 0.133 4.453 4.320 -0.000 0.000 0.264 4 K C 0.841 177.626 176.600 0.308 0.000 1.008 4 K CA -0.372 55.920 56.287 0.008 0.000 0.937 4 K CB 0.914 33.134 32.500 -0.466 0.000 1.002 4 K HN 0.613 nan 8.250 nan 0.000 0.469 5 N N -0.301 118.505 118.700 0.178 0.000 2.467 5 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 5 N C -0.208 175.402 175.510 0.167 0.000 1.106 5 N CA -0.133 53.034 53.050 0.196 0.000 0.892 5 N CB 0.220 38.774 38.487 0.112 0.000 0.969 5 N HN 0.431 nan 8.380 nan 0.000 0.454 6 S N -1.004 114.812 115.700 0.193 0.000 2.565 6 S HA 0.317 4.787 4.470 -0.000 0.000 0.269 6 S C 0.556 175.306 174.600 0.250 0.000 1.153 6 S CA -0.929 57.362 58.200 0.152 0.000 0.835 6 S CB 1.089 64.333 63.200 0.074 0.000 1.122 6 S HN -0.143 nan 8.310 nan 0.000 0.462 7 I N 2.317 122.953 120.570 0.110 0.000 2.264 7 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 7 I C 2.793 178.966 176.117 0.092 0.000 1.111 7 I CA 2.229 63.544 61.300 0.025 0.000 1.382 7 I CB -1.649 36.136 38.000 -0.359 0.000 1.060 7 I HN 0.964 nan 8.210 nan 0.000 0.418 8 S N -0.212 115.515 115.700 0.046 0.000 2.500 8 S HA -0.131 4.339 4.470 -0.000 0.000 0.239 8 S C 1.282 175.950 174.600 0.112 0.000 0.989 8 S CA 0.921 59.157 58.200 0.060 0.000 0.951 8 S CB -0.314 62.900 63.200 0.022 0.000 0.759 8 S HN 0.420 nan 8.310 nan 0.000 0.523 9 D N -0.289 120.194 120.400 0.138 0.000 2.354 9 D HA 0.145 4.785 4.640 -0.000 0.000 0.209 9 D C -0.537 175.796 176.300 0.054 0.000 1.015 9 D CA 0.362 54.392 54.000 0.051 0.000 0.867 9 D CB 0.048 40.822 40.800 -0.043 0.000 0.933 9 D HN 0.467 nan 8.370 nan 0.000 0.520 10 Y N 1.088 121.525 120.300 0.228 0.000 2.342 10 Y HA 0.195 4.745 4.550 -0.000 0.000 0.334 10 Y C 1.222 177.318 175.900 0.327 0.000 1.067 10 Y CA -0.794 57.496 58.100 0.316 0.000 1.128 10 Y CB 1.219 39.993 38.460 0.523 0.000 1.200 10 Y HN -0.261 nan 8.280 nan 0.000 0.464 11 T N -1.545 113.226 114.554 0.361 0.000 2.874 11 T HA 0.205 4.555 4.350 -0.000 0.000 0.281 11 T C 0.922 175.677 174.700 0.092 0.000 0.994 11 T CA -0.700 61.526 62.100 0.209 0.000 1.015 11 T CB 1.104 70.043 68.868 0.119 0.000 1.028 11 T HN 0.752 nan 8.240 nan 0.000 0.523 12 E N 0.616 120.728 120.200 -0.148 0.000 2.085 12 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 12 E C 2.437 178.957 176.600 -0.133 0.000 0.994 12 E CA 1.238 57.383 56.400 -0.426 0.000 0.801 12 E CB -0.424 29.056 29.700 -0.366 0.000 0.743 12 E HN 0.801 nan 8.360 nan 0.000 0.453 13 A N 1.557 124.360 122.820 -0.028 0.000 1.902 13 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 13 A C 1.923 179.554 177.584 0.078 0.000 1.181 13 A CA 1.589 53.638 52.037 0.019 0.000 0.623 13 A CB -0.442 18.572 19.000 0.024 0.000 0.818 13 A HN 0.190 nan 8.150 nan 0.000 0.443 14 E N -1.646 118.645 120.200 0.152 0.000 2.153 14 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 14 E C 1.706 178.493 176.600 0.311 0.000 0.988 14 E CA 1.107 57.657 56.400 0.250 0.000 0.811 14 E CB -0.236 29.666 29.700 0.336 0.000 0.746 14 E HN 0.697 nan 8.360 nan 0.000 0.466 15 F N 0.839 120.851 119.950 0.104 0.000 2.186 15 F HA -0.150 4.376 4.527 -0.000 0.000 0.299 15 F C 2.067 177.843 175.800 -0.042 0.000 1.090 15 F CA 0.777 58.738 58.000 -0.065 0.000 1.307 15 F CB 0.090 38.986 39.000 -0.174 0.000 1.019 15 F HN -0.202 nan 8.300 nan 0.000 0.489 16 V N 0.077 120.046 119.914 0.093 0.000 2.490 16 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 16 V C 2.139 178.217 176.094 -0.028 0.000 1.061 16 V CA 2.042 64.356 62.300 0.024 0.000 1.064 16 V CB -0.677 31.156 31.823 0.017 0.000 0.670 16 V HN 0.380 nan 8.190 nan 0.000 0.461 17 Q N -0.684 119.115 119.800 -0.001 0.000 2.119 17 Q HA -0.198 4.142 4.340 -0.000 0.000 0.201 17 Q C 2.253 178.227 176.000 -0.044 0.000 0.972 17 Q CA 1.616 57.417 55.803 -0.004 0.000 0.847 17 Q CB -0.293 28.467 28.738 0.037 0.000 0.903 17 Q HN 0.567 nan 8.270 nan 0.000 0.433 18 L N 0.494 121.660 121.223 -0.096 0.000 2.046 18 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 18 L C 1.838 178.590 176.870 -0.197 0.000 1.077 18 L CA 1.611 56.357 54.840 -0.157 0.000 0.747 18 L CB -0.353 41.510 42.059 -0.327 0.000 0.896 18 L HN 0.184 nan 8.230 nan 0.000 0.432 19 L N -0.555 120.521 121.223 -0.245 0.000 2.083 19 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 19 L C 2.512 179.297 176.870 -0.141 0.000 1.083 19 L CA 0.957 55.675 54.840 -0.203 0.000 0.752 19 L CB -0.752 41.223 42.059 -0.140 0.000 0.899 19 L HN 0.231 nan 8.230 nan 0.000 0.433 20 K N -0.148 120.194 120.400 -0.097 0.000 2.155 20 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 20 K C 1.930 178.492 176.600 -0.063 0.000 1.052 20 K CA 0.838 57.082 56.287 -0.072 0.000 0.948 20 K CB -0.142 32.330 32.500 -0.047 0.000 0.728 20 K HN 0.146 nan 8.250 nan 0.000 0.448 21 E N 1.341 121.504 120.200 -0.061 0.000 2.077 21 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 21 E C 1.903 178.473 176.600 -0.050 0.000 0.989 21 E CA 0.904 57.278 56.400 -0.044 0.000 0.800 21 E CB -0.203 29.476 29.700 -0.034 0.000 0.746 21 E HN 0.232 nan 8.360 nan 0.000 0.452 22 I N 0.658 121.181 120.570 -0.078 0.000 2.226 22 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 22 I C 2.204 178.277 176.117 -0.073 0.000 1.100 22 I CA 1.401 62.652 61.300 -0.081 0.000 1.374 22 I CB -0.272 37.635 38.000 -0.154 0.000 1.057 22 I HN 0.190 nan 8.210 nan 0.000 0.413 23 E N 0.600 120.743 120.200 -0.094 0.000 2.110 23 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 23 E C 2.135 178.710 176.600 -0.042 0.000 0.988 23 E CA 1.095 57.448 56.400 -0.077 0.000 0.804 23 E CB -0.095 29.553 29.700 -0.086 0.000 0.745 23 E HN 0.400 nan 8.360 nan 0.000 0.458 24 K N 0.952 121.330 120.400 -0.037 0.000 2.057 24 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 24 K C 1.784 178.376 176.600 -0.014 0.000 1.050 24 K CA 1.064 57.337 56.287 -0.023 0.000 0.935 24 K CB 0.211 32.698 32.500 -0.022 0.000 0.715 24 K HN -0.072 nan 8.250 nan 0.000 0.439 25 E N 0.871 121.064 120.200 -0.012 0.000 2.274 25 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 25 E C 1.587 178.193 176.600 0.009 0.000 0.996 25 E CA 0.417 56.816 56.400 -0.001 0.000 0.840 25 E CB -0.182 29.519 29.700 0.002 0.000 0.772 25 E HN 0.346 nan 8.360 nan 0.000 0.491 26 N N 0.702 119.411 118.700 0.016 0.000 2.223 26 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 26 N C 1.805 177.324 175.510 0.016 0.000 1.016 26 N CA 1.397 54.470 53.050 0.038 0.000 0.863 26 N CB 0.119 38.639 38.487 0.054 0.000 0.983 26 N HN 0.186 nan 8.380 nan 0.000 0.429 27 V N -2.363 117.553 119.914 0.003 0.000 3.596 27 V HA 0.500 4.620 4.120 -0.000 0.000 0.289 27 V C 0.844 176.936 176.094 -0.004 0.000 1.336 27 V CA -0.364 61.934 62.300 -0.002 0.000 1.137 27 V CB -0.549 31.270 31.823 -0.007 0.000 0.966 27 V HN 0.081 nan 8.190 nan 0.000 0.428 28 A N 0.375 123.193 122.820 -0.002 0.000 2.313 28 A HA 0.773 5.093 4.320 -0.000 0.000 0.261 28 A C 1.804 179.386 177.584 -0.004 0.000 1.090 28 A CA 0.343 52.377 52.037 -0.003 0.000 0.807 28 A CB 0.637 19.635 19.000 -0.003 0.000 1.055 28 A HN 0.921 nan 8.150 nan 0.000 0.492 29 A N 0.502 123.319 122.820 -0.004 0.000 1.940 29 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 29 A C 1.453 179.034 177.584 -0.006 0.000 1.176 29 A CA 2.340 54.373 52.037 -0.005 0.000 0.631 29 A CB -1.004 17.994 19.000 -0.005 0.000 0.814 29 A HN 1.583 nan 8.150 nan 0.000 0.446 30 T N -5.294 109.257 114.554 -0.005 0.000 2.883 30 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 30 T C -0.475 174.222 174.700 -0.005 0.000 1.041 30 T CA -0.285 61.811 62.100 -0.006 0.000 1.007 30 T CB 1.539 70.405 68.868 -0.004 0.000 1.220 30 T HN -0.014 nan 8.240 nan 0.000 0.552 31 D N -0.284 120.112 120.400 -0.006 0.000 2.368 31 D HA 0.175 4.815 4.640 -0.000 0.000 0.218 31 D C 0.631 176.932 176.300 0.002 0.000 1.112 31 D CA 0.058 54.055 54.000 -0.005 0.000 0.834 31 D CB 0.151 40.942 40.800 -0.015 0.000 0.953 31 D HN 0.549 nan 8.370 nan 0.000 0.505 32 D N 0.006 120.407 120.400 0.002 0.000 2.106 32 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 32 D C 2.113 178.419 176.300 0.010 0.000 0.997 32 D CA 0.998 55.001 54.000 0.005 0.000 0.834 32 D CB 0.100 40.902 40.800 0.003 0.000 0.956 32 D HN 0.034 nan 8.370 nan 0.000 0.448 33 V N 0.271 120.190 119.914 0.008 0.000 2.488 33 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 33 V C 2.184 178.289 176.094 0.017 0.000 1.046 33 V CA 0.754 63.060 62.300 0.010 0.000 1.053 33 V CB -0.376 31.449 31.823 0.004 0.000 0.679 33 V HN 0.157 nan 8.190 nan 0.000 0.458 34 L N 0.816 122.049 121.223 0.017 0.000 1.990 34 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 34 L C 2.034 178.928 176.870 0.040 0.000 1.072 34 L CA 2.305 57.161 54.840 0.027 0.000 0.755 34 L CB -0.953 41.122 42.059 0.027 0.000 0.889 34 L HN 0.296 nan 8.230 nan 0.000 0.432 35 D N -0.859 119.560 120.400 0.032 0.000 2.182 35 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 35 D C 2.312 178.647 176.300 0.059 0.000 0.986 35 D CA 1.490 55.514 54.000 0.040 0.000 0.847 35 D CB -0.245 40.569 40.800 0.023 0.000 0.942 35 D HN 0.319 nan 8.370 nan 0.000 0.467 36 V N 0.581 120.527 119.914 0.054 0.000 2.453 36 V HA -0.141 3.978 4.120 -0.000 0.000 0.247 36 V C 2.479 178.633 176.094 0.099 0.000 1.048 36 V CA 0.891 63.232 62.300 0.067 0.000 1.049 36 V CB -0.270 31.579 31.823 0.043 0.000 0.672 36 V HN 0.211 nan 8.190 nan 0.000 0.457 37 L N -1.004 120.268 121.223 0.082 0.000 2.093 37 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 37 L C 2.402 179.373 176.870 0.169 0.000 1.085 37 L CA 0.901 55.807 54.840 0.109 0.000 0.755 37 L CB -0.545 41.544 42.059 0.051 0.000 0.904 37 L HN 0.295 nan 8.230 nan 0.000 0.435 38 L N -0.064 121.239 121.223 0.133 0.000 2.056 38 L HA -0.171 4.168 4.340 -0.000 0.000 0.207 38 L C 2.489 179.491 176.870 0.220 0.000 1.078 38 L CA 1.618 56.556 54.840 0.164 0.000 0.749 38 L CB -0.841 41.295 42.059 0.128 0.000 0.901 38 L HN 0.242 nan 8.230 nan 0.000 0.433 39 E N -1.558 118.744 120.200 0.170 0.000 2.085 39 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 39 E C 2.145 178.853 176.600 0.180 0.000 0.994 39 E CA 1.170 57.662 56.400 0.153 0.000 0.801 39 E CB -0.194 29.577 29.700 0.119 0.000 0.743 39 E HN 0.553 nan 8.360 nan 0.000 0.453 40 H N -0.280 118.863 119.070 0.121 0.000 2.321 40 H HA -0.177 4.379 4.556 -0.000 0.000 0.300 40 H C 2.118 177.532 175.328 0.144 0.000 1.087 40 H CA 1.676 57.797 56.048 0.120 0.000 1.319 40 H CB -0.157 29.674 29.762 0.115 0.000 1.379 40 H HN 0.193 nan 8.280 nan 0.000 0.501 41 F N 1.228 121.175 119.950 -0.004 0.000 2.095 41 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 41 F C 2.378 178.168 175.800 -0.017 0.000 1.104 41 F CA 1.509 59.486 58.000 -0.039 0.000 1.232 41 F CB -0.672 38.326 39.000 -0.003 0.000 0.987 41 F HN -0.050 nan 8.300 nan 0.000 0.475 42 V N 1.099 121.106 119.914 0.155 0.000 2.295 42 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 42 V C 2.528 178.570 176.094 -0.087 0.000 1.049 42 V CA 2.357 64.677 62.300 0.033 0.000 1.024 42 V CB -0.830 31.070 31.823 0.128 0.000 0.648 42 V HN 0.380 nan 8.190 nan 0.000 0.447 43 K N 0.619 120.983 120.400 -0.060 0.000 2.026 43 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 43 K C 2.149 178.676 176.600 -0.122 0.000 1.048 43 K CA 2.266 58.513 56.287 -0.066 0.000 0.929 43 K CB -0.280 32.207 32.500 -0.022 0.000 0.713 43 K HN 0.655 nan 8.250 nan 0.000 0.439 44 I N -0.814 119.624 120.570 -0.220 0.000 2.500 44 I HA -0.115 4.054 4.170 -0.000 0.000 0.252 44 I C 2.152 178.150 176.117 -0.198 0.000 1.142 44 I CA 1.464 62.653 61.300 -0.185 0.000 1.451 44 I CB -0.834 37.047 38.000 -0.198 0.000 1.093 44 I HN 0.130 nan 8.210 nan 0.000 0.430 45 T N -1.495 112.870 114.554 -0.315 0.000 2.857 45 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 45 T C 1.051 175.634 174.700 -0.194 0.000 1.048 45 T CA 1.109 63.001 62.100 -0.345 0.000 1.139 45 T CB -0.452 68.053 68.868 -0.605 0.000 0.874 45 T HN 0.658 nan 8.240 nan 0.000 0.455 46 E N -0.542 119.559 120.200 -0.165 0.000 3.673 46 E HA -0.237 4.113 4.350 -0.000 0.000 0.309 46 E C 0.012 176.475 176.600 -0.228 0.000 0.819 46 E CA 0.719 57.071 56.400 -0.080 0.000 1.111 46 E CB -1.962 27.775 29.700 0.061 0.000 1.561 46 E HN 0.758 nan 8.360 nan 0.000 0.450 47 H N 1.652 120.377 119.070 -0.575 0.000 2.803 47 H HA 0.045 4.601 4.556 -0.000 0.000 0.330 47 H C -1.144 173.891 175.328 -0.489 0.000 1.057 47 H CA -0.931 54.521 56.048 -0.993 0.000 1.458 47 H CB 1.166 30.400 29.762 -0.880 0.000 1.470 47 H HN -0.063 nan 8.280 nan 0.000 0.560 48 P HA -0.126 nan 4.420 nan 0.000 0.219 48 P C 0.389 177.716 177.300 0.045 0.000 1.146 48 P CA 0.992 64.028 63.100 -0.107 0.000 0.808 48 P CB 0.520 32.151 31.700 -0.115 0.000 0.779 49 D N -0.693 119.847 120.400 0.233 0.000 2.340 49 D HA 0.101 4.740 4.640 -0.000 0.000 0.220 49 D C 1.702 178.054 176.300 0.085 0.000 1.039 49 D CA 0.849 54.926 54.000 0.128 0.000 0.866 49 D CB -0.149 40.715 40.800 0.107 0.000 0.913 49 D HN 0.144 nan 8.370 nan 0.000 0.523 50 G N 1.764 110.621 108.800 0.094 0.000 2.698 50 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.337 50 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.337 50 G C 1.447 176.499 174.900 0.254 0.000 1.286 50 G CA 2.239 47.427 45.100 0.146 0.000 1.000 50 G HN 0.332 nan 8.290 nan 0.000 0.547 51 T N -1.630 113.073 114.554 0.249 0.000 2.946 51 T HA -0.070 4.280 4.350 -0.000 0.000 0.271 51 T C 1.666 176.509 174.700 0.238 0.000 1.104 51 T CA 2.118 64.363 62.100 0.242 0.000 1.114 51 T CB -0.330 68.709 68.868 0.283 0.000 0.867 51 T HN 0.448 nan 8.240 nan 0.000 0.513 52 D N 1.479 122.000 120.400 0.201 0.000 2.190 52 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 52 D C 1.935 178.308 176.300 0.121 0.000 0.992 52 D CA 0.643 54.778 54.000 0.224 0.000 0.854 52 D CB -0.416 40.451 40.800 0.113 0.000 0.936 52 D HN 0.414 nan 8.370 nan 0.000 0.462 53 L N -0.058 121.181 121.223 0.026 0.000 2.127 53 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 53 L C 2.260 179.079 176.870 -0.086 0.000 1.089 53 L CA 0.787 55.607 54.840 -0.032 0.000 0.757 53 L CB -0.200 41.886 42.059 0.045 0.000 0.899 53 L HN 0.085 nan 8.230 nan 0.000 0.434 54 I N -2.204 118.242 120.570 -0.207 0.000 2.385 54 I HA -0.205 3.965 4.170 -0.000 0.000 0.244 54 I C 1.878 177.686 176.117 -0.515 0.000 1.089 54 I CA 0.969 61.981 61.300 -0.480 0.000 1.410 54 I CB -0.073 37.410 38.000 -0.862 0.000 1.117 54 I HN 0.068 nan 8.210 nan 0.000 0.429 55 Y N -1.108 119.123 120.300 -0.116 0.000 2.500 55 Y HA 0.057 4.607 4.550 -0.000 0.000 0.270 55 Y C 0.119 175.691 175.900 -0.546 0.000 1.134 55 Y CA 0.241 58.191 58.100 -0.250 0.000 1.293 55 Y CB 0.104 38.468 38.460 -0.159 0.000 1.063 55 Y HN 0.077 nan 8.280 nan 0.000 0.534 56 Y N 0.814 121.150 120.300 0.059 0.000 2.512 56 Y HA 0.309 4.859 4.550 -0.000 0.000 0.326 56 Y C -2.497 173.401 175.900 -0.002 0.000 1.008 56 Y CA -3.025 55.094 58.100 0.033 0.000 1.139 56 Y CB 0.295 38.781 38.460 0.042 0.000 1.137 56 Y HN -0.111 nan 8.280 nan 0.000 0.630 57 P HA 0.088 nan 4.420 nan 0.000 0.271 57 P C 0.023 177.347 177.300 0.040 0.000 1.216 57 P CA 0.178 63.288 63.100 0.017 0.000 0.776 57 P CB 1.454 33.136 31.700 -0.030 0.000 0.881 58 S N 1.780 117.503 115.700 0.040 0.000 2.573 58 S HA -0.006 4.464 4.470 -0.000 0.000 0.277 58 S C 1.176 175.797 174.600 0.034 0.000 1.346 58 S CA -0.318 57.909 58.200 0.046 0.000 1.034 58 S CB 0.093 63.322 63.200 0.048 0.000 0.879 58 S HN 0.491 nan 8.310 nan 0.000 0.528 59 D N 1.543 121.964 120.400 0.035 0.000 2.312 59 D HA -0.084 4.556 4.640 -0.000 0.000 0.211 59 D C 1.224 177.538 176.300 0.023 0.000 0.964 59 D CA 0.737 54.752 54.000 0.026 0.000 0.877 59 D CB -0.373 40.442 40.800 0.026 0.000 0.924 59 D HN 0.698 nan 8.370 nan 0.000 0.515 60 N N 0.930 119.647 118.700 0.029 0.000 2.515 60 N HA -0.104 4.636 4.740 -0.000 0.000 0.191 60 N C 0.166 175.692 175.510 0.027 0.000 1.182 60 N CA 0.098 53.166 53.050 0.029 0.000 0.879 60 N CB -0.015 38.494 38.487 0.036 0.000 0.984 60 N HN 0.214 nan 8.380 nan 0.000 0.453 61 R N -2.158 118.356 120.500 0.023 0.000 2.781 61 R HA 0.487 4.827 4.340 -0.000 0.000 0.269 61 R C -1.711 174.595 176.300 0.009 0.000 1.025 61 R CA -0.976 55.136 56.100 0.020 0.000 0.914 61 R CB 0.450 30.766 30.300 0.026 0.000 1.236 61 R HN -0.232 nan 8.270 nan 0.000 0.465 62 D N 0.696 121.099 120.400 0.005 0.000 2.345 62 D HA 0.042 4.681 4.640 -0.000 0.000 0.247 62 D C -0.642 175.648 176.300 -0.015 0.000 1.108 62 D CA 0.087 54.084 54.000 -0.005 0.000 0.894 62 D CB 0.975 41.771 40.800 -0.006 0.000 1.203 62 D HN 0.467 nan 8.370 nan 0.000 0.430 63 D N 0.900 121.284 120.400 -0.026 0.000 2.508 63 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 63 D C -0.854 175.415 176.300 -0.053 0.000 1.171 63 D CA -0.247 53.725 54.000 -0.047 0.000 1.006 63 D CB -0.392 40.376 40.800 -0.055 0.000 1.073 63 D HN 0.262 nan 8.370 nan 0.000 0.513 64 S N 1.724 117.395 115.700 -0.048 0.000 2.587 64 S HA 0.460 4.930 4.470 -0.000 0.000 0.269 64 S C -2.457 172.121 174.600 -0.037 0.000 1.154 64 S CA -1.087 57.085 58.200 -0.046 0.000 0.824 64 S CB 1.675 64.857 63.200 -0.030 0.000 1.118 64 S HN -0.054 nan 8.310 nan 0.000 0.462 65 P HA -0.055 nan 4.420 nan 0.000 0.216 65 P C 0.910 178.219 177.300 0.015 0.000 1.150 65 P CA 1.475 64.569 63.100 -0.011 0.000 0.843 65 P CB 0.019 31.707 31.700 -0.020 0.000 0.787 66 E N -0.750 119.449 120.200 -0.001 0.000 2.072 66 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 66 E C 2.302 178.907 176.600 0.009 0.000 0.985 66 E CA 1.516 57.915 56.400 -0.002 0.000 0.801 66 E CB -1.452 28.243 29.700 -0.008 0.000 0.750 66 E HN 0.207 nan 8.360 nan 0.000 0.452 67 G N 1.156 109.960 108.800 0.008 0.000 2.422 67 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 67 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 67 G C 1.435 176.355 174.900 0.033 0.000 1.146 67 G CA 0.707 45.816 45.100 0.015 0.000 0.769 67 G HN 0.097 nan 8.290 nan 0.000 0.547 68 I N 0.956 121.552 120.570 0.043 0.000 2.127 68 I HA -0.131 4.039 4.170 -0.000 0.000 0.241 68 I C 2.989 179.179 176.117 0.122 0.000 1.075 68 I CA 0.775 62.130 61.300 0.092 0.000 1.334 68 I CB -1.323 36.762 38.000 0.142 0.000 1.040 68 I HN 0.036 nan 8.210 nan 0.000 0.405 69 V N 1.087 121.061 119.914 0.100 0.000 2.332 69 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 69 V C 2.668 178.809 176.094 0.079 0.000 1.055 69 V CA 2.016 64.339 62.300 0.039 0.000 1.038 69 V CB -0.752 31.012 31.823 -0.100 0.000 0.651 69 V HN 0.425 nan 8.190 nan 0.000 0.450 70 K N 0.126 120.560 120.400 0.057 0.000 2.009 70 K HA -0.283 4.036 4.320 -0.000 0.000 0.210 70 K C 2.275 178.934 176.600 0.098 0.000 1.049 70 K CA 2.222 58.550 56.287 0.069 0.000 0.929 70 K CB -0.228 32.300 32.500 0.046 0.000 0.714 70 K HN 0.585 nan 8.250 nan 0.000 0.440 71 E N 0.567 120.821 120.200 0.091 0.000 2.085 71 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 71 E C 1.995 178.692 176.600 0.163 0.000 0.994 71 E CA 1.584 58.051 56.400 0.112 0.000 0.801 71 E CB -0.123 29.618 29.700 0.069 0.000 0.743 71 E HN 0.385 nan 8.360 nan 0.000 0.453 72 I N 0.711 121.361 120.570 0.133 0.000 2.179 72 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 72 I C 2.549 178.767 176.117 0.168 0.000 1.088 72 I CA 1.393 62.772 61.300 0.132 0.000 1.357 72 I CB -0.243 37.764 38.000 0.011 0.000 1.051 72 I HN 0.092 nan 8.210 nan 0.000 0.409 73 K N 0.617 121.125 120.400 0.181 0.000 2.032 73 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 73 K C 2.009 178.678 176.600 0.114 0.000 1.048 73 K CA 1.720 58.098 56.287 0.151 0.000 0.927 73 K CB -0.169 32.446 32.500 0.192 0.000 0.712 73 K HN 0.399 nan 8.250 nan 0.000 0.441 74 E N -0.449 119.833 120.200 0.135 0.000 2.072 74 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 74 E C 1.773 178.452 176.600 0.132 0.000 0.985 74 E CA 1.129 57.596 56.400 0.112 0.000 0.801 74 E CB -0.145 29.625 29.700 0.116 0.000 0.750 74 E HN 0.411 nan 8.360 nan 0.000 0.452 75 W N 1.858 123.175 121.300 0.027 0.000 2.379 75 W HA -0.080 4.580 4.660 -0.000 0.000 0.307 75 W C 2.101 178.596 176.519 -0.039 0.000 1.200 75 W CA 1.223 58.576 57.345 0.013 0.000 1.297 75 W CB 0.108 29.622 29.460 0.090 0.000 1.140 75 W HN -0.182 nan 8.180 nan 0.000 0.507 76 R N 0.006 120.615 120.500 0.182 0.000 2.092 76 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 76 R C 2.350 178.529 176.300 -0.202 0.000 1.119 76 R CA 1.371 57.430 56.100 -0.068 0.000 0.970 76 R CB -0.843 29.462 30.300 0.007 0.000 0.864 76 R HN 0.254 nan 8.270 nan 0.000 0.440 77 A N 1.420 124.172 122.820 -0.115 0.000 1.855 77 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 77 A C 2.376 179.859 177.584 -0.167 0.000 1.191 77 A CA 1.551 53.522 52.037 -0.110 0.000 0.613 77 A CB -0.721 18.251 19.000 -0.047 0.000 0.829 77 A HN 0.362 nan 8.150 nan 0.000 0.442 78 A N -0.365 122.341 122.820 -0.190 0.000 2.076 78 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 78 A C 1.587 178.977 177.584 -0.324 0.000 1.160 78 A CA 1.501 53.407 52.037 -0.218 0.000 0.653 78 A CB -0.498 18.387 19.000 -0.191 0.000 0.801 78 A HN 0.584 nan 8.150 nan 0.000 0.455 79 N N -0.772 117.637 118.700 -0.483 0.000 2.238 79 N HA 0.173 4.913 4.740 -0.000 0.000 0.222 79 N C 0.873 176.177 175.510 -0.343 0.000 1.133 79 N CA 0.677 53.410 53.050 -0.528 0.000 0.854 79 N CB 0.432 38.326 38.487 -0.989 0.000 1.041 79 N HN 0.531 nan 8.380 nan 0.000 0.510 80 G N 1.704 110.356 108.800 -0.246 0.000 2.283 80 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.280 80 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.280 80 G C 0.002 174.810 174.900 -0.153 0.000 1.029 80 G CA 0.624 45.625 45.100 -0.166 0.000 0.840 80 G HN 0.308 nan 8.290 nan 0.000 0.505 81 K N 0.640 120.931 120.400 -0.182 0.000 2.118 81 K HA 0.477 4.797 4.320 -0.000 0.000 0.254 81 K C -2.017 174.516 176.600 -0.111 0.000 0.961 81 K CA -1.851 54.354 56.287 -0.136 0.000 0.876 81 K CB 1.615 34.032 32.500 -0.139 0.000 1.077 81 K HN 0.060 nan 8.250 nan 0.000 0.440 82 P HA -0.010 nan 4.420 nan 0.000 0.268 82 P C -0.248 176.975 177.300 -0.128 0.000 1.205 82 P CA -0.090 62.961 63.100 -0.082 0.000 0.771 82 P CB 0.772 32.436 31.700 -0.059 0.000 0.858 83 G N 1.646 110.379 108.800 -0.111 0.000 2.583 83 G HA2 0.470 4.430 3.960 -0.000 0.000 0.280 83 G HA3 0.470 4.430 3.960 -0.000 0.000 0.280 83 G C -0.627 174.172 174.900 -0.168 0.000 1.376 83 G CA -0.805 44.190 45.100 -0.175 0.000 1.043 83 G HN 0.286 nan 8.290 nan 0.000 0.538 84 F N 0.070 120.014 119.950 -0.011 0.000 2.539 84 F HA 0.211 4.737 4.527 -0.000 0.000 0.340 84 F C 1.320 177.147 175.800 0.044 0.000 1.185 84 F CA 0.147 58.160 58.000 0.023 0.000 1.333 84 F CB 0.693 39.697 39.000 0.007 0.000 1.152 84 F HN 0.213 nan 8.300 nan 0.000 0.602 85 K N 2.326 122.900 120.400 0.289 0.000 2.412 85 K HA 0.003 4.322 4.320 -0.000 0.000 0.281 85 K C -0.549 176.137 176.600 0.145 0.000 1.027 85 K CA -0.518 55.872 56.287 0.171 0.000 0.989 85 K CB 0.413 33.004 32.500 0.152 0.000 0.935 85 K HN 0.466 nan 8.250 nan 0.000 0.475 86 Q N 2.391 122.249 119.800 0.097 0.000 2.294 86 Q HA 0.293 4.633 4.340 -0.000 0.000 0.257 86 Q C 0.353 176.387 176.000 0.057 0.000 0.955 86 Q CA 0.372 56.219 55.803 0.073 0.000 0.936 86 Q CB 1.377 30.149 28.738 0.056 0.000 1.188 86 Q HN 0.967 nan 8.270 nan 0.000 0.420 87 G N 0.000 108.830 108.800 0.051 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 45.123 45.100 0.039 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925