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 1vcb_1_H DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAML SGPXXXXXXX XNEVNFREIP DATA SEQUENCE SHVLSKVCMY FTYKVRYTNS STEIPEFPIA PEIALELLMA ANFLDC 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.203 176.300 -0.162 0.000 1.140 17 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 17 M CB 0.000 32.666 32.600 0.110 0.000 1.302 18 Y N -0.221 120.084 120.300 0.009 0.000 2.662 18 Y HA 0.777 5.327 4.550 0.000 0.000 0.335 18 Y C -0.302 175.623 175.900 0.041 0.000 1.066 18 Y CA -0.562 57.550 58.100 0.020 0.000 1.116 18 Y CB 1.807 40.279 38.460 0.020 0.000 1.308 18 Y HN 0.071 nan 8.280 nan 0.000 0.502 19 V N -1.211 118.850 119.914 0.244 0.000 3.178 19 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 19 V C -1.639 174.577 176.094 0.204 0.000 1.262 19 V CA -1.335 61.073 62.300 0.179 0.000 1.030 19 V CB 2.048 33.959 31.823 0.145 0.000 1.074 19 V HN 0.727 nan 8.190 nan 0.000 0.438 20 K N 2.587 123.088 120.400 0.169 0.000 2.307 20 K HA 0.753 5.072 4.320 -0.000 0.000 0.263 20 K C -1.555 175.173 176.600 0.214 0.000 0.973 20 K CA -0.769 55.626 56.287 0.179 0.000 0.846 20 K CB 1.572 34.139 32.500 0.113 0.000 1.100 20 K HN 0.848 nan 8.250 nan 0.000 0.438 21 L N 6.406 127.821 121.223 0.321 0.000 2.305 21 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 21 L C -0.419 176.725 176.870 0.457 0.000 1.013 21 L CA -0.911 54.189 54.840 0.434 0.000 0.819 21 L CB 1.339 43.723 42.059 0.541 0.000 1.227 21 L HN 0.530 nan 8.230 nan 0.000 0.417 22 I N 2.017 122.799 120.570 0.353 0.000 2.378 22 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 22 I C 0.667 177.010 176.117 0.377 0.000 0.992 22 I CA -0.385 61.098 61.300 0.305 0.000 1.154 22 I CB 2.084 40.166 38.000 0.136 0.000 1.315 22 I HN 0.696 nan 8.210 nan 0.000 0.448 23 S N 3.209 119.151 115.700 0.402 0.000 2.617 23 S HA 0.120 4.590 4.470 -0.000 0.000 0.259 23 S C 1.343 176.087 174.600 0.240 0.000 1.301 23 S CA -0.011 58.400 58.200 0.351 0.000 0.984 23 S CB 1.311 64.740 63.200 0.382 0.000 0.954 23 S HN 0.773 nan 8.310 nan 0.000 0.572 24 S N 0.664 116.481 115.700 0.195 0.000 2.356 24 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 24 S C 1.239 175.915 174.600 0.126 0.000 1.032 24 S CA 1.152 59.434 58.200 0.137 0.000 1.005 24 S CB -1.081 62.184 63.200 0.108 0.000 0.867 24 S HN 0.908 nan 8.310 nan 0.000 0.449 25 D N 0.639 121.133 120.400 0.157 0.000 2.338 25 D HA 0.217 4.857 4.640 -0.000 0.000 0.239 25 D C 1.407 177.791 176.300 0.141 0.000 1.095 25 D CA 0.741 54.831 54.000 0.150 0.000 0.888 25 D CB -0.526 40.387 40.800 0.187 0.000 0.899 25 D HN 0.705 nan 8.370 nan 0.000 0.525 26 G N -0.089 108.790 108.800 0.132 0.000 2.234 26 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 26 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 26 G C 0.111 175.017 174.900 0.011 0.000 0.997 26 G CA -0.100 45.034 45.100 0.057 0.000 0.623 26 G HN 0.559 nan 8.290 nan 0.000 0.514 27 H N 1.607 120.685 119.070 0.013 0.000 2.897 27 H HA 0.494 5.050 4.556 -0.000 0.000 0.347 27 H C 0.329 175.518 175.328 -0.232 0.000 1.068 27 H CA 1.019 56.977 56.048 -0.151 0.000 1.426 27 H CB 0.523 30.176 29.762 -0.182 0.000 1.410 27 H HN 0.466 nan 8.280 nan 0.000 0.597 28 E N 2.778 122.792 120.200 -0.310 0.000 2.155 28 E HA 0.232 4.582 4.350 -0.000 0.000 0.264 28 E C -1.002 175.348 176.600 -0.416 0.000 0.886 28 E CA -0.489 55.779 56.400 -0.219 0.000 0.752 28 E CB 1.100 30.742 29.700 -0.096 0.000 1.133 28 E HN 0.355 nan 8.360 nan 0.000 0.414 29 F N 2.973 123.006 119.950 0.140 0.000 2.385 29 F HA 0.361 4.888 4.527 0.000 0.000 0.360 29 F C -0.050 175.833 175.800 0.138 0.000 1.122 29 F CA -0.952 57.126 58.000 0.130 0.000 1.090 29 F CB 0.555 39.630 39.000 0.125 0.000 1.150 29 F HN 0.294 nan 8.300 nan 0.000 0.472 30 I N 4.646 125.355 120.570 0.232 0.000 2.312 30 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 30 I C -0.198 176.112 176.117 0.320 0.000 1.031 30 I CA -0.425 61.011 61.300 0.227 0.000 1.293 30 I CB 0.899 38.955 38.000 0.094 0.000 1.403 30 I HN 0.246 nan 8.210 nan 0.000 0.484 31 V N 5.836 125.961 119.914 0.352 0.000 2.914 31 V HA 0.438 4.558 4.120 -0.000 0.000 0.314 31 V C 0.111 176.294 176.094 0.148 0.000 1.084 31 V CA -1.376 61.100 62.300 0.293 0.000 0.963 31 V CB 2.155 34.161 31.823 0.306 0.000 1.025 31 V HN 0.539 nan 8.190 nan 0.000 0.432 32 K N 1.320 121.604 120.400 -0.193 0.000 2.355 32 K HA 0.204 4.524 4.320 -0.000 0.000 0.270 32 K C 1.128 177.605 176.600 -0.205 0.000 1.003 32 K CA -0.169 55.789 56.287 -0.548 0.000 0.957 32 K CB 0.930 32.969 32.500 -0.768 0.000 0.939 32 K HN 0.533 nan 8.250 nan 0.000 0.482 33 R N 2.234 122.623 120.500 -0.184 0.000 2.083 33 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 33 R C 1.916 178.194 176.300 -0.037 0.000 1.137 33 R CA 2.006 58.070 56.100 -0.060 0.000 0.951 33 R CB 0.040 30.309 30.300 -0.052 0.000 0.851 33 R HN 0.745 nan 8.270 nan 0.000 0.434 34 E N -0.228 119.950 120.200 -0.038 0.000 2.070 34 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 34 E C 1.785 178.418 176.600 0.055 0.000 1.004 34 E CA 1.663 58.070 56.400 0.011 0.000 0.805 34 E CB -0.868 28.860 29.700 0.046 0.000 0.744 34 E HN 0.527 nan 8.360 nan 0.000 0.451 35 H N 1.636 120.639 119.070 -0.111 0.000 2.352 35 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 35 H C 2.180 177.342 175.328 -0.277 0.000 1.097 35 H CA 1.817 57.803 56.048 -0.102 0.000 1.311 35 H CB -0.649 29.138 29.762 0.042 0.000 1.377 35 H HN 0.424 nan 8.280 nan 0.000 0.504 36 A N 0.577 123.378 122.820 -0.032 0.000 1.969 36 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 36 A C 2.312 179.685 177.584 -0.351 0.000 1.169 36 A CA 0.919 52.838 52.037 -0.198 0.000 0.635 36 A CB -0.747 18.313 19.000 0.101 0.000 0.810 36 A HN 0.363 nan 8.150 nan 0.000 0.445 37 L N -0.406 120.692 121.223 -0.209 0.000 2.450 37 L HA -0.132 4.208 4.340 -0.000 0.000 0.224 37 L C 2.333 179.050 176.870 -0.256 0.000 1.149 37 L CA 1.194 55.927 54.840 -0.179 0.000 0.816 37 L CB -0.872 41.123 42.059 -0.107 0.000 0.932 37 L HN 0.299 nan 8.230 nan 0.000 0.449 38 T N -1.124 113.180 114.554 -0.416 0.000 2.897 38 T HA -0.149 4.201 4.350 -0.000 0.000 0.271 38 T C 1.106 175.608 174.700 -0.330 0.000 1.084 38 T CA 0.948 62.812 62.100 -0.394 0.000 1.123 38 T CB -0.093 68.450 68.868 -0.541 0.000 0.865 38 T HN 0.243 nan 8.240 nan 0.000 0.496 39 S N -0.011 115.447 115.700 -0.402 0.000 2.429 39 S HA 0.522 4.992 4.470 -0.000 0.000 0.302 39 S C 1.474 175.993 174.600 -0.135 0.000 1.115 39 S CA -0.494 57.589 58.200 -0.196 0.000 1.095 39 S CB 1.270 64.411 63.200 -0.098 0.000 0.987 39 S HN 0.305 nan 8.310 nan 0.000 0.474 40 G N 3.468 112.203 108.800 -0.108 0.000 2.402 40 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 40 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 40 G C 1.282 176.130 174.900 -0.087 0.000 1.162 40 G CA 1.333 46.380 45.100 -0.089 0.000 0.777 40 G HN 0.710 nan 8.290 nan 0.000 0.539 41 T N 1.556 116.033 114.554 -0.128 0.000 2.635 41 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 41 T C 2.359 177.029 174.700 -0.051 0.000 1.040 41 T CA 1.270 63.274 62.100 -0.160 0.000 1.156 41 T CB -0.234 68.401 68.868 -0.388 0.000 0.863 41 T HN 0.235 nan 8.240 nan 0.000 0.430 42 I N 0.775 121.347 120.570 0.003 0.000 2.286 42 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 42 I C 2.608 178.748 176.117 0.038 0.000 1.115 42 I CA 1.252 62.610 61.300 0.097 0.000 1.392 42 I CB -0.352 37.743 38.000 0.159 0.000 1.065 42 I HN 0.218 nan 8.210 nan 0.000 0.418 43 K N 1.149 121.540 120.400 -0.014 0.000 2.280 43 K HA -0.149 4.171 4.320 -0.000 0.000 0.202 43 K C 1.915 178.509 176.600 -0.010 0.000 1.047 43 K CA 1.293 57.567 56.287 -0.023 0.000 0.942 43 K CB 0.077 32.547 32.500 -0.049 0.000 0.739 43 K HN 0.342 nan 8.250 nan 0.000 0.457 44 A N 0.400 123.215 122.820 -0.007 0.000 1.942 44 A HA 0.071 4.391 4.320 -0.000 0.000 0.209 44 A C 1.950 179.544 177.584 0.016 0.000 1.214 44 A CA 0.191 52.228 52.037 -0.001 0.000 0.686 44 A CB -0.187 18.807 19.000 -0.009 0.000 0.871 44 A HN 0.181 nan 8.150 nan 0.000 0.460 45 M N -0.134 119.485 119.600 0.033 0.000 2.082 45 M HA -0.122 4.358 4.480 -0.000 0.000 0.258 45 M C 0.663 176.981 176.300 0.029 0.000 1.069 45 M CA 1.169 56.496 55.300 0.046 0.000 1.102 45 M CB -0.839 31.808 32.600 0.079 0.000 1.336 45 M HN 0.502 nan 8.290 nan 0.000 0.404 46 L N -4.165 117.078 121.223 0.032 0.000 2.332 46 L HA 0.806 5.146 4.340 -0.000 0.000 0.269 46 L C 0.836 177.716 176.870 0.017 0.000 1.016 46 L CA -0.085 54.770 54.840 0.025 0.000 0.809 46 L CB 0.450 42.531 42.059 0.037 0.000 1.280 46 L HN 0.447 nan 8.230 nan 0.000 0.447 47 S N -0.791 114.917 115.700 0.013 0.000 3.445 47 S HA -0.096 4.374 4.470 -0.000 0.000 0.319 47 S C 0.830 175.433 174.600 0.004 0.000 1.209 47 S CA 0.698 58.901 58.200 0.006 0.000 0.934 47 S CB -2.613 60.588 63.200 0.002 0.000 0.999 47 S HN 1.680 nan 8.310 nan 0.000 0.582 48 G N 1.176 109.980 108.800 0.007 0.000 2.299 48 G HA2 0.643 4.603 3.960 -0.000 0.000 0.256 48 G HA3 0.643 4.603 3.960 -0.000 0.000 0.256 48 G C 0.032 174.935 174.900 0.005 0.000 1.259 48 G CA 0.786 45.891 45.100 0.007 0.000 0.943 48 G HN 2.058 nan 8.290 nan 0.000 0.479 59 E N -1.077 119.143 120.200 0.033 0.000 2.299 59 E HA 0.803 5.153 4.350 -0.000 0.000 0.260 59 E C -1.297 175.299 176.600 -0.006 0.000 0.944 59 E CA -0.979 55.439 56.400 0.030 0.000 0.815 59 E CB 2.612 32.322 29.700 0.016 0.000 1.252 59 E HN 0.565 nan 8.360 nan 0.000 0.418 60 V N 1.879 121.767 119.914 -0.042 0.000 2.752 60 V HA 0.250 4.370 4.120 -0.000 0.000 0.302 60 V C -0.944 174.949 176.094 -0.336 0.000 1.133 60 V CA -1.021 61.158 62.300 -0.202 0.000 0.919 60 V CB 1.913 33.614 31.823 -0.202 0.000 1.026 60 V HN 0.571 nan 8.190 nan 0.000 0.429 61 N N 3.275 121.746 118.700 -0.381 0.000 2.446 61 N HA 0.507 5.247 4.740 -0.000 0.000 0.265 61 N C -1.545 173.725 175.510 -0.401 0.000 0.975 61 N CA -0.359 52.524 53.050 -0.278 0.000 0.928 61 N CB 1.298 39.719 38.487 -0.109 0.000 1.160 61 N HN 0.473 nan 8.380 nan 0.000 0.495 62 F N 3.139 123.151 119.950 0.102 0.000 2.303 62 F HA 0.366 4.893 4.527 -0.000 0.000 0.368 62 F C 1.473 177.299 175.800 0.044 0.000 1.105 62 F CA -0.790 57.260 58.000 0.082 0.000 1.153 62 F CB 1.025 40.089 39.000 0.107 0.000 1.362 62 F HN 0.312 nan 8.300 nan 0.000 0.511 63 R N 0.392 120.962 120.500 0.118 0.000 2.328 63 R HA -0.072 4.268 4.340 -0.000 0.000 0.207 63 R C 1.397 177.735 176.300 0.063 0.000 1.056 63 R CA 0.653 56.797 56.100 0.073 0.000 1.016 63 R CB -0.244 30.073 30.300 0.027 0.000 0.872 63 R HN 0.408 nan 8.270 nan 0.000 0.471 64 E N -0.648 119.593 120.200 0.067 0.000 2.434 64 E HA 0.242 4.592 4.350 -0.000 0.000 0.207 64 E C -0.386 176.223 176.600 0.015 0.000 0.929 64 E CA 0.161 56.567 56.400 0.010 0.000 1.001 64 E CB 0.621 30.275 29.700 -0.077 0.000 1.016 64 E HN 0.118 nan 8.360 nan 0.000 0.502 65 I N 2.466 123.071 120.570 0.058 0.000 2.315 65 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 65 I C -2.233 173.901 176.117 0.027 0.000 1.006 65 I CA -2.385 58.911 61.300 -0.006 0.000 1.265 65 I CB 1.355 39.306 38.000 -0.082 0.000 1.387 65 I HN -0.141 nan 8.210 nan 0.000 0.475 66 P HA 0.205 nan 4.420 nan 0.000 0.274 66 P C 0.432 177.729 177.300 -0.005 0.000 1.256 66 P CA -0.326 62.787 63.100 0.022 0.000 0.795 66 P CB 0.746 32.460 31.700 0.023 0.000 1.038 67 S N 0.223 116.003 115.700 0.134 0.000 2.353 67 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 67 S C 1.677 176.283 174.600 0.011 0.000 1.035 67 S CA 1.540 59.818 58.200 0.129 0.000 1.025 67 S CB -1.285 61.909 63.200 -0.011 0.000 0.902 67 S HN 0.679 nan 8.310 nan 0.000 0.440 68 H N 0.376 119.425 119.070 -0.036 0.000 2.543 68 H HA 0.133 4.689 4.556 -0.000 0.000 0.286 68 H C 1.705 176.987 175.328 -0.077 0.000 1.037 68 H CA 0.925 56.941 56.048 -0.054 0.000 1.250 68 H CB -0.574 29.167 29.762 -0.035 0.000 1.373 68 H HN 0.299 nan 8.280 nan 0.000 0.580 69 V N 0.978 120.584 119.914 -0.512 0.000 2.490 69 V HA -0.071 4.049 4.120 -0.000 0.000 0.238 69 V C 2.915 178.806 176.094 -0.338 0.000 1.056 69 V CA 0.440 62.500 62.300 -0.400 0.000 1.075 69 V CB -0.509 31.075 31.823 -0.399 0.000 0.746 69 V HN 0.233 nan 8.190 nan 0.000 0.479 70 L N 1.188 122.194 121.223 -0.361 0.000 2.189 70 L HA -0.213 4.127 4.340 -0.000 0.000 0.214 70 L C 2.656 179.048 176.870 -0.796 0.000 1.097 70 L CA 2.010 56.538 54.840 -0.519 0.000 0.764 70 L CB -0.324 41.475 42.059 -0.433 0.000 0.900 70 L HN 0.632 nan 8.230 nan 0.000 0.436 71 S N -1.343 113.944 115.700 -0.689 0.000 2.383 71 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 71 S C 1.984 176.400 174.600 -0.307 0.000 1.026 71 S CA 0.426 58.284 58.200 -0.569 0.000 0.981 71 S CB -0.162 62.927 63.200 -0.186 0.000 0.818 71 S HN 0.270 nan 8.310 nan 0.000 0.472 72 K N 1.301 121.571 120.400 -0.217 0.000 2.057 72 K HA 0.100 4.420 4.320 -0.000 0.000 0.206 72 K C 2.253 178.801 176.600 -0.088 0.000 1.050 72 K CA 1.065 57.313 56.287 -0.064 0.000 0.935 72 K CB -1.061 31.427 32.500 -0.021 0.000 0.715 72 K HN 0.364 nan 8.250 nan 0.000 0.439 73 V N 1.112 120.846 119.914 -0.300 0.000 2.255 73 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 73 V C 2.585 178.203 176.094 -0.793 0.000 1.051 73 V CA 1.844 63.842 62.300 -0.504 0.000 1.018 73 V CB -0.632 30.842 31.823 -0.582 0.000 0.641 73 V HN 0.292 nan 8.190 nan 0.000 0.445 74 C N -0.449 118.451 119.300 -0.666 0.000 2.429 74 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 74 C C 2.846 177.742 174.990 -0.156 0.000 1.262 74 C CA 1.266 59.986 59.018 -0.496 0.000 1.733 74 C CB -1.030 26.558 27.740 -0.252 0.000 2.010 74 C HN 0.540 nan 8.230 nan 0.000 0.483 75 M N -0.727 118.846 119.600 -0.046 0.000 2.213 75 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 75 M C 2.159 178.609 176.300 0.250 0.000 1.062 75 M CA 1.837 57.222 55.300 0.142 0.000 1.105 75 M CB -0.618 32.085 32.600 0.172 0.000 1.385 75 M HN 0.529 nan 8.290 nan 0.000 0.417 76 Y N 0.552 120.872 120.300 0.032 0.000 2.242 76 Y HA -0.212 4.338 4.550 -0.000 0.000 0.291 76 Y C 1.818 177.809 175.900 0.152 0.000 1.137 76 Y CA 1.424 59.422 58.100 -0.169 0.000 1.181 76 Y CB -0.148 38.017 38.460 -0.492 0.000 0.989 76 Y HN 0.032 nan 8.280 nan 0.000 0.527 77 F N 0.219 120.159 119.950 -0.017 0.000 2.171 77 F HA -0.173 4.354 4.527 0.000 0.000 0.300 77 F C 2.774 178.465 175.800 -0.182 0.000 1.090 77 F CA 1.542 59.492 58.000 -0.083 0.000 1.293 77 F CB -1.723 37.318 39.000 0.068 0.000 1.013 77 F HN 0.232 nan 8.300 nan 0.000 0.486 78 T N -2.415 112.241 114.554 0.170 0.000 2.857 78 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 78 T C 1.962 176.628 174.700 -0.058 0.000 1.048 78 T CA 1.094 63.236 62.100 0.070 0.000 1.139 78 T CB -1.280 67.722 68.868 0.224 0.000 0.874 78 T HN 0.279 nan 8.240 nan 0.000 0.455 79 Y N 2.624 122.856 120.300 -0.113 0.000 2.097 79 Y HA -0.106 4.444 4.550 -0.000 0.000 0.282 79 Y C 2.612 178.381 175.900 -0.219 0.000 1.152 79 Y CA 2.079 60.124 58.100 -0.092 0.000 1.136 79 Y CB -0.327 38.142 38.460 0.016 0.000 0.975 79 Y HN 0.021 nan 8.280 nan 0.000 0.498 80 K N 0.267 120.429 120.400 -0.396 0.000 2.002 80 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 80 K C 2.043 178.425 176.600 -0.362 0.000 1.048 80 K CA 1.891 57.900 56.287 -0.463 0.000 0.930 80 K CB -0.862 31.323 32.500 -0.525 0.000 0.714 80 K HN 0.345 nan 8.250 nan 0.000 0.438 81 V N 1.563 121.247 119.914 -0.384 0.000 2.594 81 V HA -0.198 3.922 4.120 -0.000 0.000 0.253 81 V C 2.620 178.505 176.094 -0.348 0.000 1.069 81 V CA 1.970 64.033 62.300 -0.394 0.000 1.082 81 V CB -0.563 30.862 31.823 -0.664 0.000 0.680 81 V HN 0.324 nan 8.190 nan 0.000 0.469 82 R N -0.647 119.603 120.500 -0.417 0.000 2.100 82 R HA -0.041 4.299 4.340 -0.000 0.000 0.220 82 R C 1.872 177.847 176.300 -0.541 0.000 1.091 82 R CA 1.642 57.438 56.100 -0.505 0.000 0.986 82 R CB -0.349 29.542 30.300 -0.683 0.000 0.888 82 R HN 0.491 nan 8.270 nan 0.000 0.444 83 Y N 0.197 120.309 120.300 -0.312 0.000 2.509 83 Y HA 0.233 4.783 4.550 -0.000 0.000 0.270 83 Y C 0.473 176.236 175.900 -0.228 0.000 1.103 83 Y CA 0.505 58.428 58.100 -0.296 0.000 1.278 83 Y CB -0.396 37.788 38.460 -0.460 0.000 1.087 83 Y HN -0.005 nan 8.280 nan 0.000 0.542 84 T N -0.472 114.025 114.554 -0.094 0.000 2.940 84 T HA 0.039 4.388 4.350 -0.000 0.000 0.309 84 T C 0.223 174.893 174.700 -0.051 0.000 1.056 84 T CA -0.290 61.766 62.100 -0.073 0.000 1.137 84 T CB 0.105 68.919 68.868 -0.090 0.000 0.976 84 T HN 0.368 nan 8.240 nan 0.000 0.547 85 N N 0.006 118.687 118.700 -0.033 0.000 2.671 85 N HA -0.160 4.580 4.740 -0.000 0.000 0.261 85 N C -0.793 174.707 175.510 -0.016 0.000 1.053 85 N CA 1.166 54.201 53.050 -0.025 0.000 0.732 85 N CB -1.260 37.208 38.487 -0.032 0.000 0.887 85 N HN 0.920 nan 8.380 nan 0.000 0.546 86 S N -1.207 114.493 115.700 0.000 0.000 2.619 86 S HA 0.562 5.032 4.470 -0.000 0.000 0.280 86 S C 1.052 175.662 174.600 0.016 0.000 1.150 86 S CA -0.027 58.185 58.200 0.020 0.000 0.978 86 S CB 1.017 64.261 63.200 0.073 0.000 1.041 86 S HN 0.350 nan 8.310 nan 0.000 0.485 87 S N 2.536 118.244 115.700 0.013 0.000 2.428 87 S HA -0.015 4.455 4.470 -0.000 0.000 0.230 87 S C 1.067 175.673 174.600 0.010 0.000 1.014 87 S CA 0.947 59.151 58.200 0.007 0.000 0.957 87 S CB -1.115 62.088 63.200 0.005 0.000 0.784 87 S HN 1.064 nan 8.310 nan 0.000 0.499 88 T N 1.444 116.015 114.554 0.029 0.000 2.867 88 T HA 0.194 4.544 4.350 -0.000 0.000 0.297 88 T C -0.070 174.629 174.700 -0.000 0.000 0.989 88 T CA -0.567 61.553 62.100 0.034 0.000 1.159 88 T CB 0.239 69.155 68.868 0.080 0.000 0.928 88 T HN 0.535 nan 8.240 nan 0.000 0.538 89 E N 2.734 122.921 120.200 -0.022 0.000 2.760 89 E HA -0.048 4.302 4.350 -0.000 0.000 0.268 89 E C -0.576 175.925 176.600 -0.165 0.000 0.935 89 E CA 0.059 56.420 56.400 -0.064 0.000 0.960 89 E CB 0.260 29.936 29.700 -0.041 0.000 0.931 89 E HN 0.673 nan 8.360 nan 0.000 0.483 90 I N 6.832 127.269 120.570 -0.222 0.000 2.354 90 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 90 I C -1.562 174.402 176.117 -0.256 0.000 0.989 90 I CA -2.061 58.981 61.300 -0.431 0.000 1.188 90 I CB 1.289 39.070 38.000 -0.364 0.000 1.342 90 I HN 0.572 nan 8.210 nan 0.000 0.457 91 P HA 0.224 nan 4.420 nan 0.000 0.276 91 P C -0.703 176.650 177.300 0.090 0.000 1.244 91 P CA -0.462 62.613 63.100 -0.041 0.000 0.801 91 P CB 1.124 32.831 31.700 0.012 0.000 1.006 92 E N 0.413 120.649 120.200 0.060 0.000 2.398 92 E HA 0.153 4.503 4.350 -0.000 0.000 0.263 92 E C -1.162 175.452 176.600 0.022 0.000 1.046 92 E CA -0.247 56.195 56.400 0.070 0.000 0.908 92 E CB 0.024 29.734 29.700 0.017 0.000 0.963 92 E HN 0.284 nan 8.360 nan 0.000 0.431 93 F N 6.489 126.351 119.950 -0.146 0.000 2.404 93 F HA 0.368 4.895 4.527 0.000 0.000 0.358 93 F C -1.884 173.819 175.800 -0.162 0.000 1.120 93 F CA -2.360 55.428 58.000 -0.354 0.000 1.144 93 F CB 0.575 39.297 39.000 -0.462 0.000 1.133 93 F HN 0.340 nan 8.300 nan 0.000 0.495 94 P HA 0.365 nan 4.420 nan 0.000 0.279 94 P C -1.044 175.994 177.300 -0.436 0.000 1.239 94 P CA -0.134 62.711 63.100 -0.424 0.000 0.789 94 P CB 1.869 33.355 31.700 -0.357 0.000 0.933 95 I N 1.249 121.706 120.570 -0.188 0.000 2.571 95 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 95 I C 0.154 176.232 176.117 -0.065 0.000 1.134 95 I CA -1.019 60.221 61.300 -0.100 0.000 1.052 95 I CB 2.032 40.034 38.000 0.004 0.000 1.237 95 I HN 0.374 nan 8.210 nan 0.000 0.435 96 A N 7.379 130.164 122.820 -0.058 0.000 2.386 96 A HA 0.458 4.778 4.320 -0.000 0.000 0.248 96 A C -1.790 175.784 177.584 -0.017 0.000 1.082 96 A CA -0.948 51.067 52.037 -0.037 0.000 0.789 96 A CB -0.004 18.978 19.000 -0.030 0.000 1.025 96 A HN 0.564 nan 8.150 nan 0.000 0.490 97 P HA -0.187 nan 4.420 nan 0.000 0.216 97 P C 0.715 178.016 177.300 0.002 0.000 1.153 97 P CA 1.741 64.837 63.100 -0.006 0.000 0.858 97 P CB 0.144 31.838 31.700 -0.009 0.000 0.789 98 E N -1.064 119.139 120.200 0.005 0.000 2.268 98 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 98 E C 1.805 178.434 176.600 0.048 0.000 0.995 98 E CA 0.825 57.236 56.400 0.017 0.000 0.836 98 E CB -0.791 28.912 29.700 0.005 0.000 0.763 98 E HN 0.334 nan 8.360 nan 0.000 0.491 99 I N 0.082 120.681 120.570 0.048 0.000 3.427 99 I HA 0.024 4.194 4.170 -0.000 0.000 0.288 99 I C 2.057 178.184 176.117 0.016 0.000 1.249 99 I CA 0.246 61.582 61.300 0.060 0.000 1.421 99 I CB -0.043 37.984 38.000 0.045 0.000 1.086 99 I HN 0.088 nan 8.210 nan 0.000 0.448 100 A N 1.689 124.515 122.820 0.010 0.000 1.859 100 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 100 A C 2.236 179.816 177.584 -0.006 0.000 1.198 100 A CA 1.730 53.767 52.037 0.000 0.000 0.629 100 A CB -0.949 18.052 19.000 0.001 0.000 0.830 100 A HN 0.372 nan 8.150 nan 0.000 0.446 101 L N -1.059 120.165 121.223 0.001 0.000 2.046 101 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 101 L C 2.628 179.491 176.870 -0.011 0.000 1.077 101 L CA 1.855 56.694 54.840 -0.003 0.000 0.747 101 L CB -0.579 41.483 42.059 0.005 0.000 0.896 101 L HN 0.507 nan 8.230 nan 0.000 0.432 102 E N -0.234 119.960 120.200 -0.010 0.000 2.112 102 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 102 E C 2.309 178.867 176.600 -0.070 0.000 0.979 102 E CA 0.520 56.898 56.400 -0.037 0.000 0.814 102 E CB 0.019 29.694 29.700 -0.040 0.000 0.762 102 E HN 0.392 nan 8.360 nan 0.000 0.460 103 L N 1.183 122.364 121.223 -0.070 0.000 2.083 103 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 103 L C 2.374 179.195 176.870 -0.081 0.000 1.083 103 L CA 0.840 55.625 54.840 -0.091 0.000 0.752 103 L CB -0.146 41.875 42.059 -0.064 0.000 0.899 103 L HN 0.287 nan 8.230 nan 0.000 0.433 104 L N -0.466 120.724 121.223 -0.055 0.000 1.989 104 L HA -0.323 4.017 4.340 -0.000 0.000 0.211 104 L C 2.653 179.501 176.870 -0.036 0.000 1.071 104 L CA 1.808 56.620 54.840 -0.047 0.000 0.749 104 L CB -0.129 41.913 42.059 -0.028 0.000 0.890 104 L HN 0.326 nan 8.230 nan 0.000 0.431 105 M N -1.060 118.524 119.600 -0.026 0.000 2.159 105 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 105 M C 2.357 178.665 176.300 0.013 0.000 1.063 105 M CA 1.686 56.983 55.300 -0.005 0.000 1.110 105 M CB -0.532 32.059 32.600 -0.015 0.000 1.374 105 M HN 0.391 nan 8.290 nan 0.000 0.411 106 A N 0.580 123.383 122.820 -0.028 0.000 1.898 106 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 106 A C 2.409 179.984 177.584 -0.016 0.000 1.181 106 A CA 1.833 53.855 52.037 -0.025 0.000 0.620 106 A CB -0.897 18.032 19.000 -0.119 0.000 0.819 106 A HN 0.477 nan 8.150 nan 0.000 0.442 107 A N 0.173 122.949 122.820 -0.074 0.000 1.933 107 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 107 A C 1.975 179.521 177.584 -0.062 0.000 1.175 107 A CA 2.086 54.058 52.037 -0.110 0.000 0.628 107 A CB -0.707 18.192 19.000 -0.169 0.000 0.814 107 A HN 0.580 nan 8.150 nan 0.000 0.444 108 N N -1.000 117.690 118.700 -0.015 0.000 2.166 108 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 108 N C 1.343 176.887 175.510 0.057 0.000 1.019 108 N CA 1.750 54.807 53.050 0.012 0.000 0.856 108 N CB -0.445 38.059 38.487 0.028 0.000 0.993 108 N HN 0.424 nan 8.380 nan 0.000 0.426 109 F N 0.662 120.588 119.950 -0.041 0.000 2.206 109 F HA 0.160 4.687 4.527 -0.000 0.000 0.298 109 F C 1.633 177.428 175.800 -0.007 0.000 1.090 109 F CA 0.886 58.875 58.000 -0.017 0.000 1.323 109 F CB -0.211 38.781 39.000 -0.014 0.000 1.028 109 F HN 0.028 nan 8.300 nan 0.000 0.492 110 L N 0.036 121.095 121.223 -0.272 0.000 2.478 110 L HA -0.022 4.318 4.340 -0.000 0.000 0.223 110 L C 0.187 176.935 176.870 -0.204 0.000 1.140 110 L CA 0.974 55.626 54.840 -0.313 0.000 0.842 110 L CB -0.819 41.169 42.059 -0.118 0.000 0.953 110 L HN 0.158 nan 8.230 nan 0.000 0.452 111 D N 0.184 120.492 120.400 -0.154 0.000 2.848 111 D HA -0.183 4.457 4.640 -0.000 0.000 0.245 111 D C -0.406 175.848 176.300 -0.078 0.000 1.122 111 D CA 0.704 54.640 54.000 -0.107 0.000 0.769 111 D CB -0.890 39.841 40.800 -0.115 0.000 1.025 111 D HN 0.469 nan 8.370 nan 0.000 0.423 112 C N 0.000 119.254 119.300 -0.077 0.000 2.653 112 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 112 C CA 0.000 58.985 59.018 -0.054 0.000 1.963 112 C CB 0.000 27.770 27.740 0.049 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568