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_E 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 0.000 176.213 176.300 -0.145 0.000 1.140 17 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 17 M CB 0.000 32.677 32.600 0.129 0.000 1.302 18 Y N -0.190 120.115 120.300 0.009 0.000 2.662 18 Y HA 0.777 5.327 4.550 0.000 0.000 0.335 18 Y C -0.289 175.635 175.900 0.040 0.000 1.066 18 Y CA -0.549 57.562 58.100 0.020 0.000 1.116 18 Y CB 1.790 40.261 38.460 0.019 0.000 1.308 18 Y HN 0.075 nan 8.280 nan 0.000 0.502 19 V N -1.225 118.838 119.914 0.248 0.000 3.178 19 V HA 0.628 4.748 4.120 0.000 0.000 0.302 19 V C -1.624 174.592 176.094 0.204 0.000 1.262 19 V CA -1.341 61.067 62.300 0.180 0.000 1.030 19 V CB 2.030 33.938 31.823 0.142 0.000 1.074 19 V HN 0.725 nan 8.190 nan 0.000 0.438 20 K N 2.572 123.073 120.400 0.168 0.000 2.274 20 K HA 0.761 5.081 4.320 0.000 0.000 0.262 20 K C -1.562 175.164 176.600 0.211 0.000 0.961 20 K CA -0.772 55.622 56.287 0.178 0.000 0.833 20 K CB 1.590 34.158 32.500 0.114 0.000 1.102 20 K HN 0.848 nan 8.250 nan 0.000 0.436 21 L N 6.354 127.766 121.223 0.314 0.000 2.313 21 L HA 0.526 4.866 4.340 0.000 0.000 0.283 21 L C -0.435 176.699 176.870 0.440 0.000 1.013 21 L CA -0.924 54.165 54.840 0.414 0.000 0.816 21 L CB 1.403 43.781 42.059 0.533 0.000 1.236 21 L HN 0.533 nan 8.230 nan 0.000 0.419 22 I N 2.023 122.796 120.570 0.337 0.000 2.378 22 I HA 0.299 4.469 4.170 0.000 0.000 0.291 22 I C 0.660 176.993 176.117 0.361 0.000 0.992 22 I CA -0.389 61.090 61.300 0.298 0.000 1.154 22 I CB 2.070 40.154 38.000 0.140 0.000 1.315 22 I HN 0.695 nan 8.210 nan 0.000 0.448 23 S N 3.242 119.180 115.700 0.397 0.000 2.617 23 S HA 0.109 4.579 4.470 0.000 0.000 0.259 23 S C 1.356 176.097 174.600 0.235 0.000 1.301 23 S CA -0.025 58.381 58.200 0.344 0.000 0.984 23 S CB 1.317 64.745 63.200 0.379 0.000 0.954 23 S HN 0.776 nan 8.310 nan 0.000 0.572 24 S N 0.694 116.509 115.700 0.191 0.000 2.356 24 S HA -0.191 4.280 4.470 0.000 0.000 0.223 24 S C 1.237 175.912 174.600 0.125 0.000 1.032 24 S CA 1.188 59.469 58.200 0.135 0.000 1.005 24 S CB -1.091 62.174 63.200 0.108 0.000 0.867 24 S HN 0.912 nan 8.310 nan 0.000 0.449 25 D N 0.663 121.156 120.400 0.156 0.000 2.338 25 D HA 0.215 4.855 4.640 0.000 0.000 0.239 25 D C 1.404 177.786 176.300 0.136 0.000 1.095 25 D CA 0.736 54.825 54.000 0.148 0.000 0.888 25 D CB -0.553 40.357 40.800 0.184 0.000 0.899 25 D HN 0.708 nan 8.370 nan 0.000 0.525 26 G N -0.085 108.792 108.800 0.128 0.000 2.234 26 G HA2 -0.269 3.692 3.960 0.000 0.000 0.235 26 G HA3 -0.269 3.692 3.960 0.000 0.000 0.235 26 G C 0.109 175.017 174.900 0.012 0.000 0.997 26 G CA -0.090 45.043 45.100 0.054 0.000 0.623 26 G HN 0.563 nan 8.290 nan 0.000 0.514 27 H N 1.611 120.691 119.070 0.017 0.000 2.897 27 H HA 0.497 5.053 4.556 0.000 0.000 0.347 27 H C 0.323 175.522 175.328 -0.215 0.000 1.068 27 H CA 0.973 56.936 56.048 -0.143 0.000 1.426 27 H CB 0.534 30.188 29.762 -0.180 0.000 1.410 27 H HN 0.460 nan 8.280 nan 0.000 0.597 28 E N 2.876 122.905 120.200 -0.283 0.000 2.155 28 E HA 0.228 4.579 4.350 0.000 0.000 0.264 28 E C -0.998 175.367 176.600 -0.392 0.000 0.886 28 E CA -0.489 55.792 56.400 -0.198 0.000 0.752 28 E CB 1.065 30.714 29.700 -0.086 0.000 1.133 28 E HN 0.355 nan 8.360 nan 0.000 0.414 29 F N 2.978 123.013 119.950 0.142 0.000 2.388 29 F HA 0.361 4.888 4.527 0.000 0.000 0.358 29 F C -0.061 175.825 175.800 0.142 0.000 1.122 29 F CA -0.968 57.112 58.000 0.133 0.000 1.056 29 F CB 0.549 39.625 39.000 0.128 0.000 1.155 29 F HN 0.293 nan 8.300 nan 0.000 0.461 30 I N 4.608 125.322 120.570 0.240 0.000 2.325 30 I HA 0.395 4.566 4.170 0.000 0.000 0.291 30 I C -0.159 176.155 176.117 0.327 0.000 1.019 30 I CA -0.435 61.005 61.300 0.233 0.000 1.302 30 I CB 0.899 38.959 38.000 0.101 0.000 1.401 30 I HN 0.253 nan 8.210 nan 0.000 0.485 31 V N 5.770 125.897 119.914 0.355 0.000 3.001 31 V HA 0.439 4.560 4.120 0.000 0.000 0.314 31 V C 0.100 176.274 176.094 0.134 0.000 1.099 31 V CA -1.383 61.091 62.300 0.289 0.000 0.989 31 V CB 2.198 34.202 31.823 0.303 0.000 1.040 31 V HN 0.539 nan 8.190 nan 0.000 0.434 32 K N 1.166 121.429 120.400 -0.227 0.000 2.355 32 K HA 0.202 4.522 4.320 0.000 0.000 0.270 32 K C 1.116 177.585 176.600 -0.219 0.000 1.003 32 K CA -0.158 55.781 56.287 -0.580 0.000 0.957 32 K CB 0.916 32.943 32.500 -0.788 0.000 0.939 32 K HN 0.530 nan 8.250 nan 0.000 0.482 33 R N 2.208 122.591 120.500 -0.195 0.000 2.083 33 R HA -0.187 4.153 4.340 0.000 0.000 0.237 33 R C 1.919 178.195 176.300 -0.040 0.000 1.137 33 R CA 1.967 58.029 56.100 -0.064 0.000 0.951 33 R CB 0.042 30.310 30.300 -0.054 0.000 0.851 33 R HN 0.744 nan 8.270 nan 0.000 0.434 34 E N -0.178 119.998 120.200 -0.040 0.000 2.070 34 E HA -0.263 4.087 4.350 0.000 0.000 0.197 34 E C 1.787 178.414 176.600 0.045 0.000 1.004 34 E CA 1.676 58.079 56.400 0.007 0.000 0.805 34 E CB -0.882 28.842 29.700 0.041 0.000 0.744 34 E HN 0.525 nan 8.360 nan 0.000 0.451 35 H N 1.642 120.638 119.070 -0.123 0.000 2.352 35 H HA 0.022 4.579 4.556 0.000 0.000 0.299 35 H C 2.195 177.334 175.328 -0.314 0.000 1.097 35 H CA 1.808 57.781 56.048 -0.125 0.000 1.311 35 H CB -0.677 29.102 29.762 0.029 0.000 1.377 35 H HN 0.425 nan 8.280 nan 0.000 0.504 36 A N 0.643 123.438 122.820 -0.042 0.000 1.969 36 A HA -0.078 4.242 4.320 0.000 0.000 0.218 36 A C 2.333 179.724 177.584 -0.321 0.000 1.169 36 A CA 1.040 52.971 52.037 -0.177 0.000 0.635 36 A CB -0.792 18.267 19.000 0.098 0.000 0.810 36 A HN 0.366 nan 8.150 nan 0.000 0.445 37 L N -0.358 120.747 121.223 -0.197 0.000 2.450 37 L HA -0.138 4.202 4.340 0.000 0.000 0.224 37 L C 2.349 179.075 176.870 -0.241 0.000 1.149 37 L CA 1.220 55.960 54.840 -0.166 0.000 0.816 37 L CB -0.916 41.081 42.059 -0.103 0.000 0.932 37 L HN 0.308 nan 8.230 nan 0.000 0.449 38 T N -1.112 113.201 114.554 -0.401 0.000 2.869 38 T HA -0.154 4.196 4.350 0.000 0.000 0.270 38 T C 1.112 175.628 174.700 -0.307 0.000 1.082 38 T CA 0.977 62.845 62.100 -0.387 0.000 1.123 38 T CB -0.096 68.427 68.868 -0.575 0.000 0.856 38 T HN 0.248 nan 8.240 nan 0.000 0.499 39 S N -0.042 115.446 115.700 -0.353 0.000 2.457 39 S HA 0.523 4.993 4.470 0.000 0.000 0.289 39 S C 1.459 175.989 174.600 -0.118 0.000 1.163 39 S CA -0.493 57.610 58.200 -0.163 0.000 1.078 39 S CB 1.288 64.453 63.200 -0.058 0.000 0.987 39 S HN 0.305 nan 8.310 nan 0.000 0.482 40 G N 3.382 112.122 108.800 -0.101 0.000 2.402 40 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 40 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 40 G C 1.277 176.126 174.900 -0.085 0.000 1.162 40 G CA 1.267 46.316 45.100 -0.086 0.000 0.777 40 G HN 0.709 nan 8.290 nan 0.000 0.539 41 T N 1.566 116.041 114.554 -0.130 0.000 2.635 41 T HA -0.122 4.228 4.350 0.000 0.000 0.267 41 T C 2.360 177.035 174.700 -0.042 0.000 1.040 41 T CA 1.226 63.228 62.100 -0.164 0.000 1.156 41 T CB -0.220 68.400 68.868 -0.413 0.000 0.863 41 T HN 0.232 nan 8.240 nan 0.000 0.430 42 I N 0.763 121.344 120.570 0.019 0.000 2.286 42 I HA -0.158 4.013 4.170 0.000 0.000 0.248 42 I C 2.599 178.743 176.117 0.045 0.000 1.115 42 I CA 1.227 62.593 61.300 0.110 0.000 1.392 42 I CB -0.343 37.766 38.000 0.182 0.000 1.065 42 I HN 0.210 nan 8.210 nan 0.000 0.418 43 K N 1.163 121.559 120.400 -0.006 0.000 2.360 43 K HA -0.145 4.175 4.320 0.000 0.000 0.201 43 K C 1.890 178.485 176.600 -0.008 0.000 1.046 43 K CA 1.279 57.556 56.287 -0.017 0.000 0.945 43 K CB 0.081 32.554 32.500 -0.044 0.000 0.750 43 K HN 0.343 nan 8.250 nan 0.000 0.464 44 A N 0.325 123.141 122.820 -0.005 0.000 1.993 44 A HA 0.083 4.403 4.320 0.000 0.000 0.207 44 A C 1.930 179.523 177.584 0.014 0.000 1.224 44 A CA 0.129 52.166 52.037 -0.001 0.000 0.749 44 A CB -0.164 18.831 19.000 -0.009 0.000 0.884 44 A HN 0.180 nan 8.150 nan 0.000 0.467 45 M N -0.099 119.518 119.600 0.029 0.000 2.082 45 M HA -0.108 4.373 4.480 0.000 0.000 0.258 45 M C 0.646 176.959 176.300 0.021 0.000 1.069 45 M CA 1.140 56.462 55.300 0.037 0.000 1.102 45 M CB -0.801 31.835 32.600 0.059 0.000 1.336 45 M HN 0.499 nan 8.290 nan 0.000 0.404 46 L N -4.106 117.132 121.223 0.026 0.000 2.331 46 L HA 0.806 5.146 4.340 0.000 0.000 0.268 46 L C 0.837 177.716 176.870 0.015 0.000 1.015 46 L CA -0.100 54.752 54.840 0.021 0.000 0.807 46 L CB 0.408 42.486 42.059 0.032 0.000 1.293 46 L HN 0.442 nan 8.230 nan 0.000 0.451 47 S N -0.816 114.890 115.700 0.011 0.000 3.445 47 S HA -0.092 4.379 4.470 0.000 0.000 0.319 47 S C 0.817 175.419 174.600 0.003 0.000 1.209 47 S CA 0.682 58.886 58.200 0.005 0.000 0.934 47 S CB -2.606 60.595 63.200 0.002 0.000 0.999 47 S HN 1.665 nan 8.310 nan 0.000 0.582 48 G N 1.129 109.932 108.800 0.006 0.000 2.299 48 G HA2 0.652 4.612 3.960 0.000 0.000 0.256 48 G HA3 0.652 4.612 3.960 0.000 0.000 0.256 48 G C 0.023 174.925 174.900 0.004 0.000 1.259 48 G CA 0.768 45.871 45.100 0.005 0.000 0.943 48 G HN 2.054 nan 8.290 nan 0.000 0.479 59 E N -1.055 119.166 120.200 0.035 0.000 2.299 59 E HA 0.797 5.147 4.350 0.000 0.000 0.260 59 E C -1.284 175.313 176.600 -0.005 0.000 0.944 59 E CA -0.977 55.442 56.400 0.032 0.000 0.815 59 E CB 2.603 32.315 29.700 0.019 0.000 1.252 59 E HN 0.561 nan 8.360 nan 0.000 0.418 60 V N 1.881 121.771 119.914 -0.040 0.000 2.711 60 V HA 0.258 4.378 4.120 0.000 0.000 0.304 60 V C -0.917 174.977 176.094 -0.334 0.000 1.097 60 V CA -1.020 61.158 62.300 -0.204 0.000 0.906 60 V CB 1.914 33.613 31.823 -0.207 0.000 1.015 60 V HN 0.571 nan 8.190 nan 0.000 0.427 61 N N 3.257 121.727 118.700 -0.385 0.000 2.417 61 N HA 0.514 5.255 4.740 0.000 0.000 0.274 61 N C -1.587 173.684 175.510 -0.398 0.000 0.987 61 N CA -0.355 52.531 53.050 -0.274 0.000 0.912 61 N CB 1.330 39.754 38.487 -0.105 0.000 1.177 61 N HN 0.472 nan 8.380 nan 0.000 0.490 62 F N 3.094 123.104 119.950 0.100 0.000 2.303 62 F HA 0.376 4.903 4.527 0.000 0.000 0.368 62 F C 1.460 177.284 175.800 0.040 0.000 1.105 62 F CA -0.796 57.250 58.000 0.078 0.000 1.153 62 F CB 1.108 40.167 39.000 0.099 0.000 1.362 62 F HN 0.317 nan 8.300 nan 0.000 0.511 63 R N 0.412 120.984 120.500 0.120 0.000 2.328 63 R HA -0.059 4.281 4.340 0.000 0.000 0.207 63 R C 1.354 177.690 176.300 0.060 0.000 1.056 63 R CA 0.645 56.789 56.100 0.073 0.000 1.016 63 R CB -0.230 30.087 30.300 0.028 0.000 0.872 63 R HN 0.415 nan 8.270 nan 0.000 0.471 64 E N -0.652 119.584 120.200 0.061 0.000 2.465 64 E HA 0.246 4.596 4.350 0.000 0.000 0.209 64 E C -0.399 176.202 176.600 0.002 0.000 0.951 64 E CA 0.150 56.550 56.400 -0.000 0.000 0.997 64 E CB 0.633 30.279 29.700 -0.092 0.000 1.025 64 E HN 0.116 nan 8.360 nan 0.000 0.500 65 I N 2.459 123.056 120.570 0.044 0.000 2.315 65 I HA 0.310 4.481 4.170 0.000 0.000 0.291 65 I C -2.222 173.904 176.117 0.015 0.000 1.006 65 I CA -2.363 58.924 61.300 -0.022 0.000 1.265 65 I CB 1.354 39.293 38.000 -0.102 0.000 1.387 65 I HN -0.139 nan 8.210 nan 0.000 0.475 66 P HA 0.218 nan 4.420 nan 0.000 0.274 66 P C 0.424 177.719 177.300 -0.007 0.000 1.256 66 P CA -0.362 62.750 63.100 0.019 0.000 0.795 66 P CB 0.749 32.469 31.700 0.034 0.000 1.038 67 S N 0.108 115.888 115.700 0.133 0.000 2.359 67 S HA -0.200 4.270 4.470 0.000 0.000 0.224 67 S C 1.682 176.293 174.600 0.018 0.000 1.035 67 S CA 1.491 59.769 58.200 0.129 0.000 1.018 67 S CB -1.258 61.971 63.200 0.049 0.000 0.876 67 S HN 0.676 nan 8.310 nan 0.000 0.448 68 H N 0.377 119.428 119.070 -0.032 0.000 2.543 68 H HA 0.130 4.686 4.556 0.000 0.000 0.286 68 H C 1.739 177.022 175.328 -0.076 0.000 1.037 68 H CA 0.948 56.965 56.048 -0.052 0.000 1.250 68 H CB -0.606 29.136 29.762 -0.033 0.000 1.373 68 H HN 0.297 nan 8.280 nan 0.000 0.580 69 V N 1.032 120.638 119.914 -0.512 0.000 2.490 69 V HA -0.075 4.046 4.120 0.000 0.000 0.238 69 V C 2.928 178.824 176.094 -0.331 0.000 1.056 69 V CA 0.490 62.548 62.300 -0.404 0.000 1.075 69 V CB -0.503 31.074 31.823 -0.411 0.000 0.746 69 V HN 0.235 nan 8.190 nan 0.000 0.479 70 L N 1.142 122.152 121.223 -0.354 0.000 2.189 70 L HA -0.201 4.139 4.340 0.000 0.000 0.214 70 L C 2.649 179.078 176.870 -0.734 0.000 1.097 70 L CA 1.965 56.506 54.840 -0.498 0.000 0.764 70 L CB -0.316 41.480 42.059 -0.437 0.000 0.900 70 L HN 0.625 nan 8.230 nan 0.000 0.436 71 S N -1.340 113.984 115.700 -0.627 0.000 2.387 71 S HA -0.148 4.322 4.470 0.000 0.000 0.226 71 S C 1.979 176.409 174.600 -0.282 0.000 1.026 71 S CA 0.413 58.306 58.200 -0.512 0.000 0.972 71 S CB -0.159 62.940 63.200 -0.169 0.000 0.814 71 S HN 0.270 nan 8.310 nan 0.000 0.477 72 K N 1.298 121.576 120.400 -0.203 0.000 2.057 72 K HA 0.102 4.422 4.320 0.000 0.000 0.206 72 K C 2.256 178.803 176.600 -0.087 0.000 1.050 72 K CA 1.057 57.307 56.287 -0.062 0.000 0.935 72 K CB -1.031 31.455 32.500 -0.023 0.000 0.715 72 K HN 0.361 nan 8.250 nan 0.000 0.439 73 V N 1.105 120.843 119.914 -0.293 0.000 2.255 73 V HA -0.343 3.777 4.120 0.000 0.000 0.247 73 V C 2.581 178.202 176.094 -0.787 0.000 1.051 73 V CA 1.826 63.829 62.300 -0.496 0.000 1.018 73 V CB -0.642 30.840 31.823 -0.569 0.000 0.641 73 V HN 0.293 nan 8.190 nan 0.000 0.445 74 C N -0.489 118.418 119.300 -0.655 0.000 2.425 74 C HA -0.176 4.284 4.460 0.000 0.000 0.277 74 C C 2.844 177.744 174.990 -0.150 0.000 1.280 74 C CA 1.194 59.920 59.018 -0.486 0.000 1.744 74 C CB -1.025 26.567 27.740 -0.246 0.000 1.989 74 C HN 0.540 nan 8.230 nan 0.000 0.491 75 M N -0.775 118.799 119.600 -0.042 0.000 2.159 75 M HA -0.162 4.319 4.480 0.000 0.000 0.263 75 M C 2.166 178.619 176.300 0.256 0.000 1.063 75 M CA 1.817 57.203 55.300 0.144 0.000 1.110 75 M CB -0.611 32.093 32.600 0.172 0.000 1.374 75 M HN 0.522 nan 8.290 nan 0.000 0.411 76 Y N 0.590 120.914 120.300 0.041 0.000 2.242 76 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 76 Y C 1.820 177.808 175.900 0.147 0.000 1.137 76 Y CA 1.445 59.452 58.100 -0.155 0.000 1.181 76 Y CB -0.163 38.012 38.460 -0.475 0.000 0.989 76 Y HN 0.031 nan 8.280 nan 0.000 0.527 77 F N 0.232 120.185 119.950 0.004 0.000 2.171 77 F HA -0.179 4.348 4.527 0.000 0.000 0.300 77 F C 2.803 178.501 175.800 -0.171 0.000 1.090 77 F CA 1.580 59.534 58.000 -0.077 0.000 1.293 77 F CB -1.731 37.310 39.000 0.069 0.000 1.013 77 F HN 0.231 nan 8.300 nan 0.000 0.486 78 T N -2.346 112.316 114.554 0.181 0.000 2.857 78 T HA -0.244 4.106 4.350 0.000 0.000 0.266 78 T C 1.963 176.644 174.700 -0.032 0.000 1.048 78 T CA 1.131 63.286 62.100 0.093 0.000 1.139 78 T CB -1.277 67.721 68.868 0.217 0.000 0.874 78 T HN 0.290 nan 8.240 nan 0.000 0.455 79 Y N 2.572 122.814 120.300 -0.097 0.000 2.097 79 Y HA -0.090 4.460 4.550 0.000 0.000 0.282 79 Y C 2.602 178.378 175.900 -0.206 0.000 1.152 79 Y CA 2.051 60.105 58.100 -0.078 0.000 1.136 79 Y CB -0.318 38.163 38.460 0.036 0.000 0.975 79 Y HN 0.026 nan 8.280 nan 0.000 0.498 80 K N 0.269 120.436 120.400 -0.388 0.000 2.002 80 K HA -0.127 4.193 4.320 0.000 0.000 0.209 80 K C 2.037 178.423 176.600 -0.357 0.000 1.048 80 K CA 1.876 57.885 56.287 -0.462 0.000 0.930 80 K CB -0.852 31.327 32.500 -0.536 0.000 0.714 80 K HN 0.342 nan 8.250 nan 0.000 0.438 81 V N 1.607 121.296 119.914 -0.375 0.000 2.594 81 V HA -0.200 3.920 4.120 0.000 0.000 0.253 81 V C 2.623 178.519 176.094 -0.331 0.000 1.069 81 V CA 1.979 64.048 62.300 -0.384 0.000 1.082 81 V CB -0.572 30.861 31.823 -0.649 0.000 0.680 81 V HN 0.323 nan 8.190 nan 0.000 0.469 82 R N -0.643 119.618 120.500 -0.399 0.000 2.100 82 R HA -0.042 4.298 4.340 0.000 0.000 0.220 82 R C 1.867 177.847 176.300 -0.534 0.000 1.091 82 R CA 1.642 57.446 56.100 -0.493 0.000 0.986 82 R CB -0.346 29.552 30.300 -0.670 0.000 0.888 82 R HN 0.494 nan 8.270 nan 0.000 0.444 83 Y N 0.177 120.291 120.300 -0.309 0.000 2.481 83 Y HA 0.233 4.783 4.550 0.000 0.000 0.258 83 Y C 0.465 176.228 175.900 -0.228 0.000 1.103 83 Y CA 0.494 58.418 58.100 -0.294 0.000 1.287 83 Y CB -0.384 37.801 38.460 -0.458 0.000 1.108 83 Y HN -0.006 nan 8.280 nan 0.000 0.529 84 T N -0.472 114.028 114.554 -0.090 0.000 2.928 84 T HA 0.033 4.383 4.350 0.000 0.000 0.305 84 T C 0.231 174.902 174.700 -0.049 0.000 1.035 84 T CA -0.280 61.777 62.100 -0.072 0.000 1.145 84 T CB 0.091 68.905 68.868 -0.090 0.000 0.963 84 T HN 0.373 nan 8.240 nan 0.000 0.545 85 N N 0.022 118.702 118.700 -0.032 0.000 2.671 85 N HA -0.161 4.579 4.740 0.000 0.000 0.261 85 N C -0.787 174.714 175.510 -0.015 0.000 1.053 85 N CA 1.173 54.208 53.050 -0.025 0.000 0.732 85 N CB -1.266 37.202 38.487 -0.032 0.000 0.887 85 N HN 0.922 nan 8.380 nan 0.000 0.546 86 S N -1.188 114.512 115.700 0.001 0.000 2.614 86 S HA 0.556 5.026 4.470 0.000 0.000 0.288 86 S C 1.050 175.660 174.600 0.018 0.000 1.137 86 S CA -0.031 58.182 58.200 0.021 0.000 0.992 86 S CB 1.003 64.248 63.200 0.075 0.000 1.026 86 S HN 0.350 nan 8.310 nan 0.000 0.486 87 S N 2.551 118.259 115.700 0.014 0.000 2.428 87 S HA -0.015 4.455 4.470 0.000 0.000 0.230 87 S C 1.061 175.667 174.600 0.011 0.000 1.014 87 S CA 0.920 59.124 58.200 0.008 0.000 0.957 87 S CB -1.090 62.113 63.200 0.006 0.000 0.784 87 S HN 1.053 nan 8.310 nan 0.000 0.499 88 T N 1.378 115.950 114.554 0.030 0.000 2.853 88 T HA 0.209 4.559 4.350 0.000 0.000 0.298 88 T C -0.082 174.620 174.700 0.003 0.000 0.978 88 T CA -0.596 61.526 62.100 0.037 0.000 1.152 88 T CB 0.303 69.221 68.868 0.083 0.000 0.914 88 T HN 0.528 nan 8.240 nan 0.000 0.539 89 E N 2.722 122.910 120.200 -0.019 0.000 2.760 89 E HA -0.049 4.301 4.350 0.000 0.000 0.268 89 E C -0.577 175.926 176.600 -0.162 0.000 0.935 89 E CA 0.052 56.415 56.400 -0.062 0.000 0.960 89 E CB 0.261 29.938 29.700 -0.039 0.000 0.931 89 E HN 0.671 nan 8.360 nan 0.000 0.483 90 I N 6.910 127.347 120.570 -0.221 0.000 2.336 90 I HA 0.280 4.450 4.170 0.000 0.000 0.292 90 I C -1.532 174.430 176.117 -0.259 0.000 0.991 90 I CA -2.046 58.993 61.300 -0.435 0.000 1.227 90 I CB 1.239 39.017 38.000 -0.371 0.000 1.366 90 I HN 0.572 nan 8.210 nan 0.000 0.466 91 P HA 0.209 nan 4.420 nan 0.000 0.276 91 P C -0.698 176.656 177.300 0.089 0.000 1.244 91 P CA -0.457 62.618 63.100 -0.042 0.000 0.801 91 P CB 1.089 32.798 31.700 0.015 0.000 1.006 92 E N 0.345 120.582 120.200 0.061 0.000 2.373 92 E HA 0.154 4.505 4.350 0.000 0.000 0.267 92 E C -1.128 175.486 176.600 0.023 0.000 1.032 92 E CA -0.276 56.166 56.400 0.071 0.000 0.889 92 E CB -0.000 29.710 29.700 0.018 0.000 0.984 92 E HN 0.276 nan 8.360 nan 0.000 0.425 93 F N 6.717 126.577 119.950 -0.151 0.000 2.421 93 F HA 0.347 4.875 4.527 0.000 0.000 0.358 93 F C -1.845 173.857 175.800 -0.164 0.000 1.115 93 F CA -2.288 55.497 58.000 -0.358 0.000 1.160 93 F CB 0.524 39.242 39.000 -0.470 0.000 1.123 93 F HN 0.349 nan 8.300 nan 0.000 0.508 94 P HA 0.357 nan 4.420 nan 0.000 0.278 94 P C -1.041 176.001 177.300 -0.430 0.000 1.238 94 P CA -0.131 62.716 63.100 -0.422 0.000 0.794 94 P CB 1.842 33.331 31.700 -0.352 0.000 0.955 95 I N 1.216 121.676 120.570 -0.184 0.000 2.571 95 I HA 0.329 4.499 4.170 0.000 0.000 0.286 95 I C 0.163 176.241 176.117 -0.065 0.000 1.134 95 I CA -1.027 60.214 61.300 -0.099 0.000 1.052 95 I CB 2.020 40.021 38.000 0.002 0.000 1.237 95 I HN 0.371 nan 8.210 nan 0.000 0.435 96 A N 7.366 130.151 122.820 -0.058 0.000 2.407 96 A HA 0.443 4.764 4.320 0.000 0.000 0.248 96 A C -1.768 175.805 177.584 -0.017 0.000 1.082 96 A CA -0.914 51.101 52.037 -0.037 0.000 0.785 96 A CB -0.031 18.951 19.000 -0.030 0.000 1.020 96 A HN 0.569 nan 8.150 nan 0.000 0.489 97 P HA -0.189 nan 4.420 nan 0.000 0.216 97 P C 0.734 178.035 177.300 0.002 0.000 1.153 97 P CA 1.752 64.847 63.100 -0.007 0.000 0.858 97 P CB 0.145 31.839 31.700 -0.009 0.000 0.789 98 E N -1.025 119.178 120.200 0.005 0.000 2.204 98 E HA -0.095 4.255 4.350 0.000 0.000 0.194 98 E C 1.845 178.474 176.600 0.048 0.000 0.989 98 E CA 0.851 57.261 56.400 0.017 0.000 0.824 98 E CB -0.803 28.900 29.700 0.006 0.000 0.756 98 E HN 0.330 nan 8.360 nan 0.000 0.477 99 I N 0.143 120.742 120.570 0.048 0.000 3.427 99 I HA 0.001 4.171 4.170 0.000 0.000 0.288 99 I C 2.089 178.214 176.117 0.013 0.000 1.249 99 I CA 0.283 61.618 61.300 0.058 0.000 1.421 99 I CB -0.086 37.940 38.000 0.043 0.000 1.086 99 I HN 0.088 nan 8.210 nan 0.000 0.448 100 A N 1.713 124.537 122.820 0.007 0.000 1.869 100 A HA -0.239 4.081 4.320 0.000 0.000 0.218 100 A C 2.244 179.823 177.584 -0.009 0.000 1.203 100 A CA 1.776 53.811 52.037 -0.002 0.000 0.638 100 A CB -0.977 18.023 19.000 -0.001 0.000 0.831 100 A HN 0.377 nan 8.150 nan 0.000 0.450 101 L N -1.127 120.095 121.223 -0.002 0.000 2.046 101 L HA -0.224 4.116 4.340 0.000 0.000 0.208 101 L C 2.651 179.512 176.870 -0.014 0.000 1.077 101 L CA 1.882 56.719 54.840 -0.005 0.000 0.747 101 L CB -0.595 41.466 42.059 0.003 0.000 0.896 101 L HN 0.508 nan 8.230 nan 0.000 0.432 102 E N -0.196 119.995 120.200 -0.015 0.000 2.112 102 E HA -0.164 4.186 4.350 0.000 0.000 0.190 102 E C 2.316 178.870 176.600 -0.076 0.000 0.979 102 E CA 0.552 56.927 56.400 -0.043 0.000 0.814 102 E CB -0.001 29.670 29.700 -0.049 0.000 0.762 102 E HN 0.384 nan 8.360 nan 0.000 0.460 103 L N 1.199 122.376 121.223 -0.077 0.000 2.046 103 L HA -0.175 4.166 4.340 0.000 0.000 0.208 103 L C 2.403 179.222 176.870 -0.085 0.000 1.077 103 L CA 0.922 55.704 54.840 -0.096 0.000 0.747 103 L CB -0.178 41.839 42.059 -0.069 0.000 0.896 103 L HN 0.289 nan 8.230 nan 0.000 0.432 104 L N -0.465 120.723 121.223 -0.059 0.000 1.990 104 L HA -0.332 4.008 4.340 0.000 0.000 0.213 104 L C 2.664 179.510 176.870 -0.039 0.000 1.072 104 L CA 1.861 56.672 54.840 -0.050 0.000 0.755 104 L CB -0.130 41.911 42.059 -0.031 0.000 0.889 104 L HN 0.331 nan 8.230 nan 0.000 0.432 105 M N -1.121 118.461 119.600 -0.029 0.000 2.175 105 M HA -0.171 4.309 4.480 0.000 0.000 0.264 105 M C 2.355 178.661 176.300 0.009 0.000 1.063 105 M CA 1.663 56.957 55.300 -0.009 0.000 1.119 105 M CB -0.538 32.050 32.600 -0.020 0.000 1.377 105 M HN 0.388 nan 8.290 nan 0.000 0.415 106 A N 0.641 123.441 122.820 -0.033 0.000 1.873 106 A HA 0.004 4.324 4.320 0.000 0.000 0.215 106 A C 2.424 180.000 177.584 -0.013 0.000 1.186 106 A CA 1.826 53.846 52.037 -0.029 0.000 0.616 106 A CB -0.923 18.002 19.000 -0.125 0.000 0.823 106 A HN 0.473 nan 8.150 nan 0.000 0.442 107 A N 0.220 122.996 122.820 -0.074 0.000 1.933 107 A HA -0.227 4.093 4.320 0.000 0.000 0.218 107 A C 1.982 179.532 177.584 -0.056 0.000 1.175 107 A CA 2.156 54.129 52.037 -0.107 0.000 0.628 107 A CB -0.734 18.165 19.000 -0.168 0.000 0.814 107 A HN 0.582 nan 8.150 nan 0.000 0.444 108 N N -1.031 117.661 118.700 -0.012 0.000 2.120 108 N HA -0.153 4.587 4.740 0.000 0.000 0.188 108 N C 1.354 176.901 175.510 0.062 0.000 1.024 108 N CA 1.776 54.836 53.050 0.016 0.000 0.852 108 N CB -0.451 38.054 38.487 0.030 0.000 1.003 108 N HN 0.430 nan 8.380 nan 0.000 0.424 109 F N 0.673 120.598 119.950 -0.041 0.000 2.206 109 F HA 0.147 4.675 4.527 0.000 0.000 0.298 109 F C 1.664 177.461 175.800 -0.005 0.000 1.090 109 F CA 0.913 58.904 58.000 -0.016 0.000 1.323 109 F CB -0.210 38.781 39.000 -0.014 0.000 1.028 109 F HN 0.030 nan 8.300 nan 0.000 0.492 110 L N 0.013 121.097 121.223 -0.232 0.000 2.478 110 L HA -0.027 4.313 4.340 0.000 0.000 0.223 110 L C 0.221 176.980 176.870 -0.185 0.000 1.140 110 L CA 0.999 55.672 54.840 -0.278 0.000 0.842 110 L CB -0.802 41.200 42.059 -0.095 0.000 0.953 110 L HN 0.165 nan 8.230 nan 0.000 0.452 111 D N 0.149 120.465 120.400 -0.140 0.000 2.848 111 D HA -0.182 4.458 4.640 0.000 0.000 0.245 111 D C -0.391 175.868 176.300 -0.068 0.000 1.122 111 D CA 0.699 54.641 54.000 -0.098 0.000 0.769 111 D CB -0.909 39.826 40.800 -0.108 0.000 1.025 111 D HN 0.467 nan 8.370 nan 0.000 0.423 112 C N 0.000 119.260 119.300 -0.067 0.000 2.653 112 C HA 0.000 4.460 4.460 0.000 0.000 0.325 112 C CA 0.000 58.993 59.018 -0.042 0.000 1.963 112 C CB 0.000 27.780 27.740 0.066 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568