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 1tcz_1_A DATA FIRST_RESID 15 DATA SEQUENCE SDPAHTATAP GGLSAKAPAM TPLMLDTSSR KLVAWDGTTD GAAVGILAVA DATA SEQUENCE ADQTSTTLTF YKSGTFRYED VLWPEAASDE TKKRTAFAGT AISIV 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.531 174.600 -0.114 0.000 1.055 15 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 15 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 16 D N 2.990 123.307 120.400 -0.140 0.000 2.255 16 D HA 0.481 5.133 4.640 0.019 0.000 0.249 16 D C -2.977 173.195 176.300 -0.214 0.000 1.078 16 D CA -1.350 52.564 54.000 -0.142 0.000 0.896 16 D CB -0.038 40.691 40.800 -0.119 0.000 1.194 16 D HN 0.010 nan 8.370 nan 0.000 0.429 17 P HA 0.269 nan 4.420 nan 0.000 0.268 17 P C -0.785 176.224 177.300 -0.485 0.000 1.204 17 P CA -0.338 62.535 63.100 -0.378 0.000 0.768 17 P CB 0.580 31.994 31.700 -0.477 0.000 0.842 18 A N 3.572 126.173 122.820 -0.365 0.000 2.478 18 A HA 0.268 4.599 4.320 0.019 0.000 0.327 18 A C -0.170 177.400 177.584 -0.024 0.000 1.431 18 A CA -0.453 51.469 52.037 -0.192 0.000 1.014 18 A CB -0.532 18.324 19.000 -0.240 0.000 1.143 18 A HN 0.506 nan 8.150 nan 0.000 0.532 19 H N 1.557 120.701 119.070 0.124 0.000 2.562 19 H HA 0.397 4.965 4.556 0.022 0.000 0.352 19 H C 0.874 176.236 175.328 0.056 0.000 1.125 19 H CA 0.637 56.728 56.048 0.071 0.000 1.379 19 H CB 1.292 31.062 29.762 0.012 0.000 1.464 19 H HN 0.681 nan 8.280 nan 0.000 0.563 20 T N -0.723 113.874 114.554 0.073 0.000 2.944 20 T HA 0.813 5.174 4.350 0.019 0.000 0.284 20 T C 0.047 174.562 174.700 -0.308 0.000 1.010 20 T CA -0.802 61.185 62.100 -0.188 0.000 1.025 20 T CB 1.979 70.705 68.868 -0.237 0.000 1.079 20 T HN 0.707 nan 8.240 nan 0.000 0.516 21 A N 0.879 123.323 122.820 -0.625 0.000 2.593 21 A HA 0.919 5.251 4.320 0.019 0.000 0.290 21 A C -0.156 177.069 177.584 -0.598 0.000 1.126 21 A CA -0.765 50.879 52.037 -0.655 0.000 0.695 21 A CB 1.400 19.840 19.000 -0.934 0.000 1.290 21 A HN 1.472 nan 8.150 nan 0.000 0.414 22 T N -1.999 112.424 114.554 -0.218 0.000 2.909 22 T HA 0.952 5.314 4.350 0.019 0.000 0.299 22 T C -0.455 174.369 174.700 0.206 0.000 1.073 22 T CA -0.017 62.107 62.100 0.040 0.000 0.999 22 T CB 1.581 70.450 68.868 0.000 0.000 1.098 22 T HN 2.477 nan 8.240 nan 0.000 0.477 23 A N 1.962 124.933 122.820 0.253 0.000 2.566 23 A HA 0.838 5.169 4.320 0.019 0.000 0.290 23 A C -3.315 174.325 177.584 0.094 0.000 1.071 23 A CA -1.567 50.575 52.037 0.175 0.000 0.658 23 A CB 0.440 19.571 19.000 0.219 0.000 1.285 23 A HN 0.651 nan 8.150 nan 0.000 0.427 24 P HA 0.343 nan 4.420 nan 0.000 0.265 24 P C 0.178 177.482 177.300 0.008 0.000 1.193 24 P CA 0.716 63.831 63.100 0.025 0.000 0.765 24 P CB 0.770 32.480 31.700 0.017 0.000 0.823 25 G N 1.287 110.091 108.800 0.006 0.000 2.417 25 G HA2 0.551 4.522 3.960 0.019 0.000 0.334 25 G HA3 0.551 4.522 3.960 0.019 0.000 0.334 25 G C -0.104 174.792 174.900 -0.007 0.000 1.150 25 G CA -0.919 44.177 45.100 -0.007 0.000 0.923 25 G HN 0.552 nan 8.290 nan 0.000 0.485 26 G N 0.815 109.608 108.800 -0.012 0.000 5.077 26 G HA2 0.375 4.347 3.960 0.019 0.000 0.230 26 G HA3 0.375 4.347 3.960 0.019 0.000 0.230 26 G C 0.225 175.121 174.900 -0.007 0.000 0.924 26 G CA -0.467 44.629 45.100 -0.008 0.000 0.770 26 G HN 0.525 nan 8.290 nan 0.000 0.512 27 L N 0.464 121.683 121.223 -0.007 0.000 2.483 27 L HA 0.139 4.490 4.340 0.019 0.000 0.276 27 L C 1.558 178.425 176.870 -0.004 0.000 1.213 27 L CA -0.135 54.702 54.840 -0.005 0.000 0.843 27 L CB 1.217 43.273 42.059 -0.005 0.000 1.107 27 L HN 0.156 nan 8.230 nan 0.000 0.487 28 S N 0.872 116.570 115.700 -0.003 0.000 2.486 28 S HA 0.295 4.776 4.470 0.019 0.000 0.220 28 S C 0.375 174.973 174.600 -0.003 0.000 1.011 28 S CA 0.460 58.658 58.200 -0.004 0.000 0.921 28 S CB 0.407 63.604 63.200 -0.005 0.000 0.785 28 S HN 0.761 nan 8.310 nan 0.000 0.517 29 A N 0.916 123.735 122.820 -0.003 0.000 2.568 29 A HA 0.703 5.034 4.320 0.019 0.000 0.291 29 A C -1.148 176.435 177.584 -0.002 0.000 1.159 29 A CA -0.851 51.184 52.037 -0.003 0.000 0.679 29 A CB 0.583 19.581 19.000 -0.003 0.000 1.285 29 A HN 0.032 nan 8.150 nan 0.000 0.428 30 K N 0.254 120.652 120.400 -0.002 0.000 2.485 30 K HA 0.511 4.842 4.320 0.019 0.000 0.277 30 K C -0.326 176.273 176.600 -0.002 0.000 0.990 30 K CA 1.192 57.478 56.287 -0.002 0.000 0.994 30 K CB 0.381 32.880 32.500 -0.002 0.000 0.906 30 K HN 1.480 nan 8.250 nan 0.000 0.488 31 A N 6.370 129.188 122.820 -0.003 0.000 2.402 31 A HA 0.506 4.837 4.320 0.019 0.000 0.291 31 A C -2.665 174.915 177.584 -0.006 0.000 1.051 31 A CA -1.506 50.528 52.037 -0.004 0.000 0.716 31 A CB 1.164 20.163 19.000 -0.003 0.000 1.223 31 A HN 0.684 nan 8.150 nan 0.000 0.425 32 P HA 0.442 nan 4.420 nan 0.000 0.277 32 P C 0.213 177.505 177.300 -0.014 0.000 1.271 32 P CA -0.099 62.995 63.100 -0.009 0.000 0.795 32 P CB 0.946 32.641 31.700 -0.010 0.000 1.101 33 A N 1.470 124.285 122.820 -0.008 0.000 2.466 33 A HA 0.386 4.717 4.320 0.019 0.000 0.238 33 A C 0.959 178.533 177.584 -0.017 0.000 1.074 33 A CA 0.290 52.326 52.037 -0.002 0.000 0.774 33 A CB -0.762 18.250 19.000 0.021 0.000 1.015 33 A HN 0.684 nan 8.150 nan 0.000 0.498 34 M N -0.660 118.924 119.600 -0.026 0.000 3.008 34 M HA -0.117 4.375 4.480 0.019 0.000 0.213 34 M C 0.308 176.506 176.300 -0.170 0.000 0.575 34 M CA 1.141 56.374 55.300 -0.111 0.000 0.809 34 M CB -3.175 29.360 32.600 -0.108 0.000 2.887 34 M HN 0.712 nan 8.290 nan 0.000 0.325 35 T N 2.425 116.921 114.554 -0.097 0.000 2.749 35 T HA 0.471 4.832 4.350 0.019 0.000 0.295 35 T C -2.228 172.449 174.700 -0.037 0.000 0.936 35 T CA -0.911 61.146 62.100 -0.071 0.000 1.060 35 T CB 1.312 70.167 68.868 -0.022 0.000 0.904 35 T HN 0.007 nan 8.240 nan 0.000 0.500 36 P HA 0.238 nan 4.420 nan 0.000 0.268 36 P C -0.701 176.695 177.300 0.161 0.000 1.204 36 P CA -0.092 63.095 63.100 0.145 0.000 0.768 36 P CB 0.469 32.344 31.700 0.291 0.000 0.842 37 L N 3.454 124.735 121.223 0.097 0.000 2.319 37 L HA 0.710 5.062 4.340 0.019 0.000 0.267 37 L C 0.462 177.337 176.870 0.007 0.000 1.011 37 L CA -0.908 53.948 54.840 0.028 0.000 0.818 37 L CB 1.514 43.501 42.059 -0.120 0.000 1.316 37 L HN 0.388 nan 8.230 nan 0.000 0.432 38 M N 0.372 119.985 119.600 0.020 0.000 2.779 38 M HA 0.618 5.109 4.480 0.019 0.000 0.277 38 M C -1.879 174.408 176.300 -0.021 0.000 1.284 38 M CA -0.897 54.410 55.300 0.013 0.000 0.801 38 M CB 2.227 34.922 32.600 0.159 0.000 1.712 38 M HN 0.299 nan 8.290 nan 0.000 0.453 39 L N 1.362 122.577 121.223 -0.014 0.000 2.309 39 L HA 0.392 4.743 4.340 0.019 0.000 0.282 39 L C -0.268 176.604 176.870 0.003 0.000 1.036 39 L CA -0.683 54.144 54.840 -0.022 0.000 0.806 39 L CB 1.316 43.362 42.059 -0.023 0.000 1.220 39 L HN 0.737 nan 8.230 nan 0.000 0.429 40 D N 1.659 122.057 120.400 -0.002 0.000 2.401 40 D HA -0.047 4.605 4.640 0.019 0.000 0.254 40 D C 1.194 177.498 176.300 0.007 0.000 1.192 40 D CA -0.021 53.982 54.000 0.005 0.000 0.885 40 D CB 1.514 42.314 40.800 -0.000 0.000 1.147 40 D HN 0.732 nan 8.370 nan 0.000 0.478 41 T N 0.683 115.244 114.554 0.012 0.000 2.946 41 T HA -0.161 4.201 4.350 0.019 0.000 0.271 41 T C 1.678 176.382 174.700 0.007 0.000 1.104 41 T CA 1.239 63.346 62.100 0.011 0.000 1.114 41 T CB 0.164 69.040 68.868 0.013 0.000 0.867 41 T HN 0.233 nan 8.240 nan 0.000 0.513 42 S N 1.322 117.025 115.700 0.005 0.000 2.433 42 S HA 0.023 4.504 4.470 0.019 0.000 0.216 42 S C 2.329 176.930 174.600 0.003 0.000 1.031 42 S CA 0.770 58.972 58.200 0.004 0.000 0.931 42 S CB -0.478 62.723 63.200 0.003 0.000 0.875 42 S HN 0.736 nan 8.310 nan 0.000 0.553 43 S N 0.752 116.453 115.700 0.002 0.000 2.470 43 S HA 0.184 4.666 4.470 0.019 0.000 0.225 43 S C 0.719 175.319 174.600 0.001 0.000 1.006 43 S CA 0.330 58.531 58.200 0.001 0.000 0.934 43 S CB -0.407 62.793 63.200 -0.000 0.000 0.778 43 S HN 0.572 nan 8.310 nan 0.000 0.517 44 R N 0.424 120.923 120.500 -0.001 0.000 3.776 44 R HA -0.098 4.254 4.340 0.019 0.000 0.312 44 R C -0.703 175.591 176.300 -0.011 0.000 1.181 44 R CA 0.818 56.916 56.100 -0.004 0.000 0.836 44 R CB -2.137 28.164 30.300 0.001 0.000 1.324 44 R HN 0.530 nan 8.270 nan 0.000 0.501 45 K N 0.749 121.141 120.400 -0.013 0.000 2.098 45 K HA 0.432 4.764 4.320 0.019 0.000 0.244 45 K C 0.533 177.108 176.600 -0.042 0.000 1.014 45 K CA -0.682 55.593 56.287 -0.021 0.000 0.917 45 K CB 0.651 33.143 32.500 -0.013 0.000 1.072 45 K HN -0.021 nan 8.250 nan 0.000 0.477 46 L N 2.235 123.418 121.223 -0.067 0.000 2.331 46 L HA 0.234 4.585 4.340 0.019 0.000 0.278 46 L C -0.107 176.725 176.870 -0.062 0.000 1.106 46 L CA -0.404 54.370 54.840 -0.109 0.000 0.824 46 L CB 0.730 42.673 42.059 -0.193 0.000 1.142 46 L HN 0.385 nan 8.230 nan 0.000 0.443 47 V N 0.570 120.458 119.914 -0.043 0.000 3.160 47 V HA 0.838 4.970 4.120 0.019 0.000 0.310 47 V C 0.015 176.119 176.094 0.017 0.000 1.181 47 V CA -1.145 61.148 62.300 -0.010 0.000 1.047 47 V CB 1.631 33.456 31.823 0.003 0.000 1.068 47 V HN 0.773 nan 8.190 nan 0.000 0.441 48 A N 1.333 124.172 122.820 0.031 0.000 2.511 48 A HA 0.377 4.708 4.320 0.019 0.000 0.242 48 A C -0.382 177.287 177.584 0.142 0.000 1.069 48 A CA -0.014 52.066 52.037 0.072 0.000 0.763 48 A CB -0.246 18.782 19.000 0.046 0.000 1.001 48 A HN 1.453 nan 8.150 nan 0.000 0.498 49 W N 3.344 124.637 121.300 -0.013 0.000 2.251 49 W HA 0.245 4.918 4.660 0.021 0.000 0.327 49 W C 0.533 177.058 176.519 0.010 0.000 1.361 49 W CA 0.066 57.408 57.345 -0.006 0.000 1.234 49 W CB 0.396 29.858 29.460 0.004 0.000 1.212 49 W HN 0.860 nan 8.180 nan 0.000 0.557 50 D N 2.630 122.871 120.400 -0.264 0.000 2.310 50 D HA -0.017 4.634 4.640 0.019 0.000 0.212 50 D C 1.795 177.660 176.300 -0.725 0.000 0.965 50 D CA 1.171 54.944 54.000 -0.378 0.000 0.879 50 D CB -0.522 40.138 40.800 -0.232 0.000 0.921 50 D HN 0.784 nan 8.370 nan 0.000 0.510 51 G N -0.642 107.117 108.800 -1.734 0.000 2.179 51 G HA2 -0.324 3.647 3.960 0.019 0.000 0.260 51 G HA3 -0.324 3.647 3.960 0.019 0.000 0.260 51 G C 1.058 175.302 174.900 -1.095 0.000 0.977 51 G CA 1.253 45.218 45.100 -1.892 0.000 0.641 51 G HN 0.752 nan 8.290 nan 0.000 0.533 52 T N -4.162 109.968 114.554 -0.708 0.000 2.966 52 T HA 0.333 4.694 4.350 0.019 0.000 0.254 52 T C 0.825 175.491 174.700 -0.057 0.000 0.961 52 T CA 1.111 63.052 62.100 -0.265 0.000 0.915 52 T CB 0.560 69.315 68.868 -0.189 0.000 1.186 52 T HN 0.364 nan 8.240 nan 0.000 0.505 53 T N 4.004 118.569 114.554 0.018 0.000 2.738 53 T HA 0.294 4.656 4.350 0.019 0.000 0.294 53 T C -0.692 174.199 174.700 0.318 0.000 0.914 53 T CA -0.391 61.805 62.100 0.160 0.000 1.052 53 T CB 0.328 69.294 68.868 0.163 0.000 0.897 53 T HN 0.228 nan 8.240 nan 0.000 0.522 54 D N 2.618 123.131 120.400 0.190 0.000 2.493 54 D HA 0.264 4.915 4.640 0.019 0.000 0.240 54 D C 1.487 177.844 176.300 0.095 0.000 1.142 54 D CA 1.120 55.216 54.000 0.160 0.000 0.872 54 D CB 0.412 41.263 40.800 0.084 0.000 1.173 54 D HN 0.831 nan 8.370 nan 0.000 0.467 55 G N 2.000 110.811 108.800 0.018 0.000 2.166 55 G HA2 -0.327 3.645 3.960 0.019 0.000 0.260 55 G HA3 -0.327 3.645 3.960 0.019 0.000 0.260 55 G C 1.064 175.901 174.900 -0.105 0.000 0.986 55 G CA 0.718 45.772 45.100 -0.076 0.000 0.683 55 G HN 0.698 nan 8.290 nan 0.000 0.527 56 A N -0.431 122.347 122.820 -0.071 0.000 2.072 56 A HA 0.707 5.039 4.320 0.019 0.000 0.216 56 A C 1.800 179.237 177.584 -0.245 0.000 1.156 56 A CA 1.646 53.652 52.037 -0.051 0.000 0.701 56 A CB -0.161 18.942 19.000 0.172 0.000 0.816 56 A HN 2.103 nan 8.150 nan 0.000 0.458 57 A N 0.161 122.565 122.820 -0.694 0.000 2.520 57 A HA 0.385 4.717 4.320 0.019 0.000 0.245 57 A C 1.048 178.456 177.584 -0.293 0.000 1.072 57 A CA 0.569 52.158 52.037 -0.746 0.000 0.761 57 A CB 0.123 18.225 19.000 -1.498 0.000 1.004 57 A HN 1.240 nan 8.150 nan 0.000 0.499 58 V N 0.188 120.054 119.914 -0.080 0.000 3.548 58 V HA 0.652 4.783 4.120 0.019 0.000 0.279 58 V C 0.669 176.857 176.094 0.157 0.000 1.446 58 V CA 0.687 63.008 62.300 0.035 0.000 1.023 58 V CB -0.511 31.288 31.823 -0.041 0.000 0.820 58 V HN 1.687 nan 8.190 nan 0.000 0.438 59 G N -0.150 108.773 108.800 0.205 0.000 2.441 59 G HA2 0.617 4.588 3.960 0.019 0.000 0.294 59 G HA3 0.617 4.588 3.960 0.019 0.000 0.294 59 G C -2.031 172.943 174.900 0.124 0.000 1.393 59 G CA -0.689 44.539 45.100 0.214 0.000 0.796 59 G HN 0.157 nan 8.290 nan 0.000 0.494 60 I N 0.795 121.389 120.570 0.040 0.000 2.439 60 I HA 0.284 4.465 4.170 0.019 0.000 0.285 60 I C -0.252 175.892 176.117 0.045 0.000 1.021 60 I CA -0.785 60.465 61.300 -0.084 0.000 1.091 60 I CB 1.891 39.614 38.000 -0.461 0.000 1.242 60 I HN 0.446 nan 8.210 nan 0.000 0.439 61 L N 6.145 127.375 121.223 0.012 0.000 2.601 61 L HA 0.003 4.354 4.340 0.019 0.000 0.277 61 L C 1.124 177.970 176.870 -0.040 0.000 1.219 61 L CA 0.926 55.774 54.840 0.012 0.000 0.915 61 L CB 0.955 43.009 42.059 -0.008 0.000 1.160 61 L HN 0.799 nan 8.230 nan 0.000 0.494 62 A N 4.549 127.273 122.820 -0.160 0.000 2.115 62 A HA 0.379 4.710 4.320 0.019 0.000 0.211 62 A C 0.313 177.810 177.584 -0.144 0.000 1.169 62 A CA 0.369 52.202 52.037 -0.340 0.000 0.787 62 A CB 0.285 18.774 19.000 -0.852 0.000 0.858 62 A HN 0.456 nan 8.150 nan 0.000 0.474 63 V N 0.378 120.239 119.914 -0.089 0.000 2.577 63 V HA 0.606 4.738 4.120 0.019 0.000 0.303 63 V C 0.348 176.428 176.094 -0.024 0.000 1.042 63 V CA -1.012 61.259 62.300 -0.047 0.000 0.872 63 V CB 1.109 32.903 31.823 -0.049 0.000 0.998 63 V HN 0.480 nan 8.190 nan 0.000 0.423 64 A N 3.691 126.503 122.820 -0.014 0.000 2.587 64 A HA 0.642 4.974 4.320 0.019 0.000 0.235 64 A C 0.507 178.087 177.584 -0.007 0.000 1.044 64 A CA 1.038 53.070 52.037 -0.008 0.000 0.754 64 A CB 0.074 19.071 19.000 -0.005 0.000 0.968 64 A HN 1.777 nan 8.150 nan 0.000 0.509 65 A N 2.123 124.940 122.820 -0.005 0.000 2.533 65 A HA 0.853 5.184 4.320 0.019 0.000 0.293 65 A C -0.759 176.823 177.584 -0.003 0.000 1.228 65 A CA 0.041 52.077 52.037 -0.003 0.000 0.689 65 A CB 1.165 20.165 19.000 -0.001 0.000 1.303 65 A HN 1.257 nan 8.150 nan 0.000 0.444 66 D N -3.031 117.368 120.400 -0.002 0.000 2.921 66 D HA 0.308 4.959 4.640 0.019 0.000 0.329 66 D C 0.611 176.910 176.300 -0.002 0.000 1.293 66 D CA 0.047 54.046 54.000 -0.002 0.000 0.964 66 D CB -0.012 40.786 40.800 -0.002 0.000 1.435 66 D HN 0.327 nan 8.370 nan 0.000 0.548 67 Q N -0.208 119.591 119.800 -0.002 0.000 2.437 67 Q HA -0.077 4.274 4.340 0.019 0.000 0.210 67 Q C 1.183 177.182 176.000 -0.001 0.000 0.972 67 Q CA 2.060 57.862 55.803 -0.002 0.000 0.903 67 Q CB -1.092 27.645 28.738 -0.002 0.000 0.967 67 Q HN 0.680 nan 8.270 nan 0.000 0.486 68 T N -2.954 111.600 114.554 -0.001 0.000 3.065 68 T HA 0.162 4.523 4.350 0.019 0.000 0.252 68 T C 0.643 175.344 174.700 0.001 0.000 1.099 68 T CA -0.085 62.015 62.100 -0.000 0.000 1.063 68 T CB -0.001 68.867 68.868 -0.000 0.000 0.948 68 T HN 0.103 nan 8.240 nan 0.000 0.506 69 S N 3.008 118.708 115.700 0.001 0.000 2.443 69 S HA 0.241 4.722 4.470 0.019 0.000 0.284 69 S C 1.492 176.094 174.600 0.004 0.000 1.206 69 S CA -0.113 58.089 58.200 0.003 0.000 1.074 69 S CB 0.907 64.109 63.200 0.003 0.000 0.963 69 S HN 0.695 nan 8.310 nan 0.000 0.501 70 T N -0.028 114.529 114.554 0.006 0.000 3.067 70 T HA 0.074 4.436 4.350 0.019 0.000 0.261 70 T C 0.627 175.335 174.700 0.013 0.000 1.110 70 T CA 0.269 62.374 62.100 0.007 0.000 1.113 70 T CB 0.006 68.878 68.868 0.006 0.000 0.917 70 T HN 0.473 nan 8.240 nan 0.000 0.499 71 T N 1.984 116.548 114.554 0.017 0.000 2.921 71 T HA 0.662 5.023 4.350 0.019 0.000 0.297 71 T C -0.874 173.848 174.700 0.036 0.000 1.013 71 T CA -0.754 61.364 62.100 0.030 0.000 0.990 71 T CB 1.726 70.609 68.868 0.026 0.000 1.023 71 T HN 0.184 nan 8.240 nan 0.000 0.447 72 L N 1.797 123.060 121.223 0.066 0.000 2.322 72 L HA 0.705 5.056 4.340 0.019 0.000 0.269 72 L C 0.145 177.100 176.870 0.142 0.000 1.012 72 L CA -1.016 53.872 54.840 0.081 0.000 0.815 72 L CB 1.973 44.076 42.059 0.073 0.000 1.295 72 L HN 0.497 nan 8.230 nan 0.000 0.438 73 T N 2.159 116.763 114.554 0.083 0.000 2.779 73 T HA 0.674 5.036 4.350 0.019 0.000 0.280 73 T C -0.776 173.939 174.700 0.025 0.000 0.987 73 T CA -0.288 61.812 62.100 -0.000 0.000 0.966 73 T CB 0.699 69.512 68.868 -0.091 0.000 0.933 73 T HN 0.408 nan 8.240 nan 0.000 0.442 74 F N 0.375 120.213 119.950 -0.187 0.000 2.626 74 F HA 0.713 5.242 4.527 0.003 0.000 0.311 74 F C -1.472 174.191 175.800 -0.229 0.000 1.088 74 F CA -1.864 56.000 58.000 -0.228 0.000 0.949 74 F CB 0.947 39.886 39.000 -0.102 0.000 1.322 74 F HN 0.400 nan 8.300 nan 0.000 0.461 75 Y N 1.564 121.879 120.300 0.026 0.000 2.335 75 Y HA 0.301 4.862 4.550 0.018 0.000 0.331 75 Y C 1.108 177.034 175.900 0.044 0.000 1.094 75 Y CA -0.294 57.788 58.100 -0.029 0.000 1.253 75 Y CB 1.397 39.843 38.460 -0.023 0.000 1.203 75 Y HN 0.709 nan 8.280 nan 0.000 0.508 76 K N -0.105 120.384 120.400 0.148 0.000 2.402 76 K HA 0.342 4.674 4.320 0.019 0.000 0.204 76 K C -0.233 176.474 176.600 0.178 0.000 1.056 76 K CA 0.006 56.399 56.287 0.178 0.000 1.069 76 K CB 0.564 33.107 32.500 0.071 0.000 0.888 76 K HN 0.494 nan 8.250 nan 0.000 0.546 77 S N -1.052 114.769 115.700 0.202 0.000 2.643 77 S HA 0.777 5.259 4.470 0.019 0.000 0.270 77 S C -0.283 174.392 174.600 0.124 0.000 1.166 77 S CA -0.254 58.031 58.200 0.142 0.000 0.815 77 S CB 1.528 64.800 63.200 0.119 0.000 1.139 77 S HN 0.645 nan 8.310 nan 0.000 0.472 78 G N -0.148 108.629 108.800 -0.038 0.000 2.479 78 G HA2 0.300 4.271 3.960 0.019 0.000 0.686 78 G HA3 0.300 4.271 3.960 0.019 0.000 0.686 78 G C -0.859 173.799 174.900 -0.403 0.000 1.295 78 G CA -0.359 44.547 45.100 -0.324 0.000 0.922 78 G HN 1.275 nan 8.290 nan 0.000 0.582 79 T N 0.874 115.001 114.554 -0.711 0.000 2.792 79 T HA 0.689 5.051 4.350 0.019 0.000 0.280 79 T C -0.843 173.387 174.700 -0.783 0.000 0.990 79 T CA -0.083 61.737 62.100 -0.467 0.000 0.960 79 T CB 0.801 69.512 68.868 -0.261 0.000 0.939 79 T HN 0.524 nan 8.240 nan 0.000 0.439 80 F N 1.286 121.166 119.950 -0.116 0.000 2.532 80 F HA 0.529 5.066 4.527 0.017 0.000 0.321 80 F C 0.818 176.626 175.800 0.012 0.000 1.089 80 F CA -1.377 56.557 58.000 -0.111 0.000 0.926 80 F CB 1.402 40.280 39.000 -0.203 0.000 1.168 80 F HN 0.204 nan 8.300 nan 0.000 0.459 81 R N 1.444 122.048 120.500 0.173 0.000 2.489 81 R HA -0.006 4.345 4.340 0.019 0.000 0.287 81 R C 0.749 177.230 176.300 0.301 0.000 1.053 81 R CA -0.108 56.109 56.100 0.195 0.000 1.036 81 R CB 0.256 30.631 30.300 0.126 0.000 0.966 81 R HN 0.794 nan 8.270 nan 0.000 0.432 82 Y N 3.554 124.011 120.300 0.261 0.000 2.181 82 Y HA -0.291 4.270 4.550 0.018 0.000 0.284 82 Y C 1.819 177.980 175.900 0.434 0.000 1.179 82 Y CA 2.199 60.548 58.100 0.414 0.000 1.179 82 Y CB 0.202 38.824 38.460 0.270 0.000 0.973 82 Y HN 0.622 nan 8.280 nan 0.000 0.519 83 E N -1.162 119.159 120.200 0.202 0.000 2.427 83 E HA -0.115 4.246 4.350 0.019 0.000 0.196 83 E C 0.909 177.530 176.600 0.035 0.000 1.028 83 E CA 1.061 57.502 56.400 0.068 0.000 0.864 83 E CB -0.252 29.522 29.700 0.123 0.000 0.813 83 E HN 0.545 nan 8.360 nan 0.000 0.514 84 D N 0.964 121.392 120.400 0.047 0.000 2.327 84 D HA 0.050 4.701 4.640 0.019 0.000 0.205 84 D C 0.398 176.639 176.300 -0.097 0.000 0.989 84 D CA 0.166 54.167 54.000 0.002 0.000 0.873 84 D CB 0.538 41.363 40.800 0.041 0.000 0.955 84 D HN -0.031 nan 8.370 nan 0.000 0.515 85 V N 2.197 121.989 119.914 -0.202 0.000 2.555 85 V HA 0.053 4.184 4.120 0.019 0.000 0.286 85 V C 0.772 176.496 176.094 -0.616 0.000 1.044 85 V CA -0.194 61.778 62.300 -0.546 0.000 1.026 85 V CB 1.244 32.450 31.823 -1.029 0.000 0.981 85 V HN 0.038 nan 8.190 nan 0.000 0.480 86 L N 5.525 126.492 121.223 -0.427 0.000 2.399 86 L HA 0.256 4.608 4.340 0.019 0.000 0.257 86 L C -0.191 176.575 176.870 -0.173 0.000 1.236 86 L CA -0.194 54.514 54.840 -0.219 0.000 1.144 86 L CB -0.375 41.620 42.059 -0.107 0.000 1.379 86 L HN 0.643 nan 8.230 nan 0.000 0.414 87 W N 3.335 124.651 121.300 0.027 0.000 2.170 87 W HA 0.196 4.867 4.660 0.018 0.000 0.342 87 W C -1.453 175.085 176.519 0.031 0.000 1.294 87 W CA -1.349 56.044 57.345 0.081 0.000 1.246 87 W CB -0.329 29.174 29.460 0.072 0.000 1.156 87 W HN 0.236 nan 8.180 nan 0.000 0.572 88 P HA 0.018 nan 4.420 nan 0.000 0.275 88 P C 0.467 177.797 177.300 0.050 0.000 1.227 88 P CA 0.026 63.173 63.100 0.078 0.000 0.781 88 P CB 1.276 32.964 31.700 -0.020 0.000 0.906 89 E N 2.314 122.527 120.200 0.021 0.000 2.147 89 E HA -0.214 4.147 4.350 0.019 0.000 0.199 89 E C 1.896 178.476 176.600 -0.033 0.000 1.005 89 E CA 1.899 58.302 56.400 0.006 0.000 0.810 89 E CB -0.781 28.918 29.700 -0.002 0.000 0.736 89 E HN 0.622 nan 8.360 nan 0.000 0.460 90 A N 1.085 123.858 122.820 -0.078 0.000 2.125 90 A HA -0.007 4.325 4.320 0.019 0.000 0.219 90 A C 1.612 179.101 177.584 -0.158 0.000 1.156 90 A CA 1.114 53.077 52.037 -0.123 0.000 0.671 90 A CB -0.209 18.691 19.000 -0.167 0.000 0.794 90 A HN 0.154 nan 8.150 nan 0.000 0.459 91 A N 0.872 123.596 122.820 -0.160 0.000 2.922 91 A HA 0.458 4.789 4.320 0.019 0.000 0.298 91 A C 1.240 178.781 177.584 -0.072 0.000 1.588 91 A CA 0.332 52.274 52.037 -0.158 0.000 1.288 91 A CB -0.526 18.413 19.000 -0.101 0.000 1.130 91 A HN 0.737 nan 8.150 nan 0.000 0.557 92 S N 0.481 116.141 115.700 -0.067 0.000 2.548 92 S HA 0.057 4.539 4.470 0.019 0.000 0.215 92 S C 0.196 174.775 174.600 -0.035 0.000 0.976 92 S CA 0.340 58.516 58.200 -0.039 0.000 0.908 92 S CB -0.179 63.001 63.200 -0.033 0.000 0.781 92 S HN 0.658 nan 8.310 nan 0.000 0.519 93 D N 1.445 121.816 120.400 -0.049 0.000 2.329 93 D HA 0.264 4.915 4.640 0.019 0.000 0.232 93 D C 0.874 177.129 176.300 -0.076 0.000 1.088 93 D CA -0.429 53.541 54.000 -0.049 0.000 0.835 93 D CB 1.223 41.999 40.800 -0.039 0.000 1.078 93 D HN 0.186 nan 8.370 nan 0.000 0.495 94 E N 1.832 121.982 120.200 -0.082 0.000 2.070 94 E HA -0.234 4.128 4.350 0.019 0.000 0.197 94 E C 1.122 177.596 176.600 -0.211 0.000 1.004 94 E CA 1.507 57.810 56.400 -0.162 0.000 0.805 94 E CB 0.270 29.833 29.700 -0.227 0.000 0.744 94 E HN 0.546 nan 8.360 nan 0.000 0.451 95 T N 0.771 115.238 114.554 -0.144 0.000 2.708 95 T HA -0.139 4.222 4.350 0.019 0.000 0.266 95 T C 1.683 176.334 174.700 -0.082 0.000 1.037 95 T CA 1.499 63.531 62.100 -0.113 0.000 1.146 95 T CB -0.118 68.706 68.868 -0.073 0.000 0.865 95 T HN 0.181 nan 8.240 nan 0.000 0.435 96 K N 0.809 121.175 120.400 -0.057 0.000 2.147 96 K HA -0.068 4.263 4.320 0.019 0.000 0.205 96 K C 2.379 178.969 176.600 -0.016 0.000 1.049 96 K CA 1.070 57.352 56.287 -0.008 0.000 0.936 96 K CB -0.056 32.464 32.500 0.034 0.000 0.722 96 K HN 0.290 nan 8.250 nan 0.000 0.446 97 K N 0.542 120.858 120.400 -0.140 0.000 2.031 97 K HA -0.051 4.280 4.320 0.019 0.000 0.205 97 K C 2.108 178.563 176.600 -0.242 0.000 1.049 97 K CA 0.949 56.981 56.287 -0.425 0.000 0.939 97 K CB -0.004 31.887 32.500 -1.016 0.000 0.717 97 K HN 0.046 nan 8.250 nan 0.000 0.438 98 R N 0.258 120.689 120.500 -0.116 0.000 2.159 98 R HA -0.086 4.265 4.340 0.019 0.000 0.237 98 R C 1.661 178.030 176.300 0.114 0.000 1.131 98 R CA 1.708 57.841 56.100 0.055 0.000 0.982 98 R CB -0.153 30.108 30.300 -0.065 0.000 0.868 98 R HN 0.321 nan 8.270 nan 0.000 0.453 99 T N -3.928 110.652 114.554 0.043 0.000 3.129 99 T HA 0.356 4.717 4.350 0.019 0.000 0.267 99 T C 1.463 176.153 174.700 -0.018 0.000 1.018 99 T CA 0.215 62.342 62.100 0.045 0.000 0.903 99 T CB 0.950 69.826 68.868 0.013 0.000 1.067 99 T HN 0.105 nan 8.240 nan 0.000 0.549 100 A N 1.054 123.819 122.820 -0.092 0.000 2.024 100 A HA 0.178 4.509 4.320 0.019 0.000 0.220 100 A C 1.280 178.476 177.584 -0.648 0.000 1.164 100 A CA 0.847 52.610 52.037 -0.457 0.000 0.643 100 A CB -0.867 17.695 19.000 -0.730 0.000 0.806 100 A HN 0.614 nan 8.150 nan 0.000 0.451 101 F N -0.386 119.548 119.950 -0.027 0.000 2.639 101 F HA 0.462 4.998 4.527 0.015 0.000 0.302 101 F C 1.272 177.077 175.800 0.007 0.000 1.097 101 F CA -0.244 57.743 58.000 -0.021 0.000 1.294 101 F CB 0.007 39.026 39.000 0.031 0.000 1.027 101 F HN 0.158 nan 8.300 nan 0.000 0.550 102 A N 0.525 123.410 122.820 0.109 0.000 2.548 102 A HA 0.409 4.740 4.320 0.019 0.000 0.247 102 A C 1.485 179.107 177.584 0.063 0.000 1.067 102 A CA 1.013 53.100 52.037 0.083 0.000 0.757 102 A CB -0.664 18.364 19.000 0.046 0.000 0.996 102 A HN 0.938 nan 8.150 nan 0.000 0.504 103 G N 1.552 110.395 108.800 0.071 0.000 2.232 103 G HA2 -0.152 3.820 3.960 0.019 0.000 0.226 103 G HA3 -0.152 3.820 3.960 0.019 0.000 0.226 103 G C 0.644 175.589 174.900 0.076 0.000 0.996 103 G CA 0.876 46.011 45.100 0.058 0.000 0.626 103 G HN 2.019 nan 8.290 nan 0.000 0.509 104 T N -2.331 112.290 114.554 0.112 0.000 2.893 104 T HA 0.774 5.135 4.350 0.019 0.000 0.279 104 T C 1.508 176.281 174.700 0.122 0.000 0.991 104 T CA 0.522 62.701 62.100 0.132 0.000 0.950 104 T CB 1.653 70.640 68.868 0.198 0.000 1.223 104 T HN 1.336 nan 8.240 nan 0.000 0.585 105 A N -0.347 122.545 122.820 0.120 0.000 2.251 105 A HA 0.406 4.738 4.320 0.019 0.000 0.209 105 A C 0.862 178.502 177.584 0.093 0.000 1.187 105 A CA -0.157 51.939 52.037 0.099 0.000 0.823 105 A CB -0.823 18.239 19.000 0.103 0.000 0.846 105 A HN 0.740 nan 8.150 nan 0.000 0.486 106 I N 1.081 121.718 120.570 0.111 0.000 2.440 106 I HA 0.339 4.520 4.170 0.019 0.000 0.294 106 I C 0.411 176.603 176.117 0.125 0.000 0.995 106 I CA -0.178 61.170 61.300 0.081 0.000 1.306 106 I CB 1.819 39.730 38.000 -0.148 0.000 1.407 106 I HN 0.287 nan 8.210 nan 0.000 0.501 107 S N 5.797 121.571 115.700 0.123 0.000 2.618 107 S HA 0.754 5.236 4.470 0.019 0.000 0.277 107 S C -0.882 173.839 174.600 0.202 0.000 1.138 107 S CA -0.879 57.421 58.200 0.166 0.000 0.844 107 S CB 1.822 65.083 63.200 0.101 0.000 1.127 107 S HN 0.397 nan 8.310 nan 0.000 0.474 108 I N 1.257 121.977 120.570 0.250 0.000 2.493 108 I HA 0.721 4.903 4.170 0.019 0.000 0.298 108 I C -0.335 175.900 176.117 0.197 0.000 0.998 108 I CA -0.978 60.502 61.300 0.299 0.000 1.137 108 I CB 1.924 40.206 38.000 0.470 0.000 1.310 108 I HN 0.591 nan 8.210 nan 0.000 0.445 109 V N 0.000 120.024 119.914 0.183 0.000 2.409 109 V HA 0.000 4.131 4.120 0.019 0.000 0.244 109 V CA 0.000 62.369 62.300 0.115 0.000 1.235 109 V CB 0.000 31.855 31.823 0.053 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556