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 3oto_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 9 N N 0.828 119.524 118.700 -0.006 0.000 2.699 9 N HA 0.083 4.823 4.740 -0.000 0.000 0.271 9 N C -1.040 174.467 175.510 -0.004 0.000 1.216 9 N CA -0.773 52.272 53.050 -0.007 0.000 0.844 9 N CB 1.388 39.870 38.487 -0.009 0.000 1.462 9 N HN 0.147 nan 8.380 nan 0.000 0.555 10 L N 1.793 123.014 121.223 -0.004 0.000 2.700 10 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 10 L C 0.820 177.691 176.870 0.002 0.000 1.176 10 L CA 0.866 55.705 54.840 -0.000 0.000 0.961 10 L CB -0.116 41.943 42.059 0.000 0.000 1.249 10 L HN 0.629 nan 8.230 nan 0.000 0.487 11 S N 3.687 119.390 115.700 0.005 0.000 2.522 11 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 11 S C 1.786 176.393 174.600 0.013 0.000 0.986 11 S CA 0.644 58.849 58.200 0.008 0.000 0.929 11 S CB -0.085 63.119 63.200 0.007 0.000 0.769 11 S HN 0.862 nan 8.310 nan 0.000 0.529 12 A N 1.917 124.745 122.820 0.013 0.000 2.168 12 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 12 A C 2.010 179.610 177.584 0.026 0.000 1.152 12 A CA 0.742 52.790 52.037 0.017 0.000 0.716 12 A CB -0.715 18.294 19.000 0.014 0.000 0.794 12 A HN 0.552 nan 8.150 nan 0.000 0.465 13 L N -0.138 121.100 121.223 0.025 0.000 2.103 13 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 13 L C 2.004 178.916 176.870 0.070 0.000 1.080 13 L CA 2.876 57.739 54.840 0.040 0.000 0.764 13 L CB -1.240 40.828 42.059 0.016 0.000 0.890 13 L HN 0.409 nan 8.230 nan 0.000 0.435 14 K N -0.248 120.182 120.400 0.050 0.000 2.159 14 K HA -0.368 3.952 4.320 -0.000 0.000 0.217 14 K C 2.278 178.913 176.600 0.059 0.000 1.048 14 K CA 2.484 58.802 56.287 0.050 0.000 0.941 14 K CB -0.345 32.173 32.500 0.030 0.000 0.738 14 K HN 0.426 nan 8.250 nan 0.000 0.469 15 R N -0.050 120.480 120.500 0.050 0.000 2.190 15 R HA -0.250 4.090 4.340 -0.000 0.000 0.255 15 R C 2.381 178.710 176.300 0.049 0.000 1.143 15 R CA 2.122 58.246 56.100 0.042 0.000 0.965 15 R CB -1.265 29.059 30.300 0.041 0.000 0.889 15 R HN 0.641 nan 8.270 nan 0.000 0.448 16 H N 1.057 120.129 119.070 0.003 0.000 2.319 16 H HA -0.079 4.477 4.556 0.000 0.000 0.299 16 H C 2.004 177.334 175.328 0.003 0.000 1.092 16 H CA 1.910 57.959 56.048 0.003 0.000 1.302 16 H CB 0.126 29.890 29.762 0.002 0.000 1.373 16 H HN 0.179 nan 8.280 nan 0.000 0.497 17 R N 0.309 120.875 120.500 0.110 0.000 2.091 17 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 17 R C 2.649 178.928 176.300 -0.035 0.000 1.136 17 R CA 1.544 57.672 56.100 0.046 0.000 0.959 17 R CB -0.276 30.069 30.300 0.075 0.000 0.856 17 R HN 0.571 nan 8.270 nan 0.000 0.437 18 Q N 0.642 120.428 119.800 -0.024 0.000 2.030 18 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 18 Q C 2.385 178.345 176.000 -0.066 0.000 0.986 18 Q CA 2.042 57.826 55.803 -0.032 0.000 0.843 18 Q CB -0.299 28.430 28.738 -0.014 0.000 0.904 18 Q HN 0.410 nan 8.270 nan 0.000 0.420 19 S N 0.973 116.611 115.700 -0.103 0.000 2.402 19 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 19 S C 2.000 176.514 174.600 -0.142 0.000 1.030 19 S CA 1.032 59.158 58.200 -0.124 0.000 1.003 19 S CB -0.558 62.544 63.200 -0.164 0.000 0.813 19 S HN 0.300 nan 8.310 nan 0.000 0.477 20 L N 0.842 121.952 121.223 -0.189 0.000 2.027 20 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 20 L C 2.885 179.711 176.870 -0.074 0.000 1.074 20 L CA 1.661 56.417 54.840 -0.140 0.000 0.745 20 L CB -0.677 41.301 42.059 -0.134 0.000 0.898 20 L HN 0.339 nan 8.230 nan 0.000 0.433 21 K N 0.270 120.635 120.400 -0.058 0.000 2.020 21 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 21 K C 2.250 178.830 176.600 -0.033 0.000 1.050 21 K CA 1.580 57.846 56.287 -0.035 0.000 0.929 21 K CB -0.260 32.224 32.500 -0.026 0.000 0.714 21 K HN 0.273 nan 8.250 nan 0.000 0.443 22 R N 0.631 121.109 120.500 -0.037 0.000 2.080 22 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 22 R C 2.516 178.797 176.300 -0.031 0.000 1.137 22 R CA 1.563 57.645 56.100 -0.029 0.000 0.943 22 R CB -0.408 29.875 30.300 -0.028 0.000 0.846 22 R HN 0.221 nan 8.270 nan 0.000 0.431 23 R N 0.825 121.300 120.500 -0.042 0.000 2.143 23 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 23 R C 2.083 178.367 176.300 -0.027 0.000 1.126 23 R CA 2.023 58.101 56.100 -0.037 0.000 0.927 23 R CB -0.555 29.715 30.300 -0.050 0.000 0.860 23 R HN 0.138 nan 8.270 nan 0.000 0.433 24 L N 0.957 122.164 121.223 -0.027 0.000 2.353 24 L HA -0.086 4.254 4.340 -0.000 0.000 0.220 24 L C 2.441 179.300 176.870 -0.018 0.000 1.133 24 L CA 1.568 56.396 54.840 -0.020 0.000 0.798 24 L CB -0.496 41.553 42.059 -0.018 0.000 0.922 24 L HN 0.216 nan 8.230 nan 0.000 0.445 25 R N -0.955 119.533 120.500 -0.019 0.000 2.052 25 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 25 R C 2.145 178.434 176.300 -0.018 0.000 1.145 25 R CA 1.168 57.257 56.100 -0.018 0.000 0.952 25 R CB -0.128 30.161 30.300 -0.019 0.000 0.847 25 R HN 0.357 nan 8.270 nan 0.000 0.431 26 N N 1.162 119.851 118.700 -0.019 0.000 2.043 26 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 26 N C 1.548 177.049 175.510 -0.016 0.000 1.037 26 N CA 1.514 54.553 53.050 -0.018 0.000 0.851 26 N CB -0.314 38.163 38.487 -0.015 0.000 1.027 26 N HN 0.254 nan 8.380 nan 0.000 0.422 27 K N 1.132 121.523 120.400 -0.014 0.000 2.001 27 K HA -0.235 4.085 4.320 -0.000 0.000 0.223 27 K C 2.095 178.688 176.600 -0.012 0.000 1.055 27 K CA 2.067 58.347 56.287 -0.012 0.000 0.965 27 K CB -0.299 32.194 32.500 -0.012 0.000 0.730 27 K HN 0.116 nan 8.250 nan 0.000 0.449 28 A N 1.320 124.133 122.820 -0.012 0.000 1.869 28 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 28 A C 2.156 179.733 177.584 -0.013 0.000 1.203 28 A CA 2.308 54.338 52.037 -0.011 0.000 0.638 28 A CB -0.830 18.163 19.000 -0.011 0.000 0.831 28 A HN 0.535 nan 8.150 nan 0.000 0.450 29 K N -0.336 120.055 120.400 -0.015 0.000 2.160 29 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 29 K C 2.186 178.776 176.600 -0.017 0.000 1.047 29 K CA 1.990 58.266 56.287 -0.018 0.000 0.930 29 K CB -0.153 32.333 32.500 -0.023 0.000 0.720 29 K HN 0.556 nan 8.250 nan 0.000 0.450 30 K N -0.122 120.269 120.400 -0.015 0.000 2.021 30 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 30 K C 2.006 178.600 176.600 -0.010 0.000 1.047 30 K CA 1.525 57.804 56.287 -0.013 0.000 0.943 30 K CB -0.042 32.452 32.500 -0.011 0.000 0.725 30 K HN -0.020 nan 8.250 nan 0.000 0.439 31 S N 1.079 116.773 115.700 -0.009 0.000 2.392 31 S HA -0.247 4.223 4.470 -0.000 0.000 0.232 31 S C 2.003 176.598 174.600 -0.007 0.000 1.041 31 S CA 1.355 59.550 58.200 -0.007 0.000 1.026 31 S CB -0.481 62.715 63.200 -0.007 0.000 0.845 31 S HN 0.545 nan 8.310 nan 0.000 0.465 32 A N 1.882 124.697 122.820 -0.009 0.000 1.873 32 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 32 A C 2.073 179.652 177.584 -0.008 0.000 1.193 32 A CA 1.640 53.671 52.037 -0.009 0.000 0.629 32 A CB -0.814 18.179 19.000 -0.011 0.000 0.826 32 A HN 0.507 nan 8.150 nan 0.000 0.447 33 I N -0.471 120.093 120.570 -0.009 0.000 2.179 33 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 33 I C 2.346 178.460 176.117 -0.007 0.000 1.088 33 I CA 1.453 62.748 61.300 -0.009 0.000 1.357 33 I CB -0.703 37.291 38.000 -0.010 0.000 1.051 33 I HN 0.299 nan 8.210 nan 0.000 0.409 34 K N 0.922 121.319 120.400 -0.006 0.000 1.971 34 K HA -0.177 4.143 4.320 -0.000 0.000 0.221 34 K C 2.049 178.646 176.600 -0.004 0.000 1.050 34 K CA 2.086 58.371 56.287 -0.005 0.000 0.967 34 K CB -1.326 31.172 32.500 -0.004 0.000 0.733 34 K HN 0.246 nan 8.250 nan 0.000 0.445 35 T N 2.754 117.306 114.554 -0.004 0.000 2.714 35 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 35 T C 1.978 176.676 174.700 -0.004 0.000 1.036 35 T CA 1.301 63.399 62.100 -0.004 0.000 1.148 35 T CB -0.229 68.637 68.868 -0.004 0.000 0.856 35 T HN 0.144 nan 8.240 nan 0.000 0.462 36 L N 0.238 121.458 121.223 -0.005 0.000 2.072 36 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 36 L C 2.813 179.680 176.870 -0.004 0.000 1.079 36 L CA 1.049 55.886 54.840 -0.005 0.000 0.752 36 L CB -0.365 41.691 42.059 -0.006 0.000 0.906 36 L HN 0.262 nan 8.230 nan 0.000 0.436 37 S N -0.040 115.658 115.700 -0.004 0.000 2.355 37 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 37 S C 1.846 176.445 174.600 -0.003 0.000 1.031 37 S CA 1.266 59.464 58.200 -0.003 0.000 0.993 37 S CB -0.086 63.112 63.200 -0.003 0.000 0.859 37 S HN 0.320 nan 8.310 nan 0.000 0.453 38 K N 1.496 121.894 120.400 -0.003 0.000 2.103 38 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 38 K C 2.145 178.744 176.600 -0.002 0.000 1.048 38 K CA 1.073 57.358 56.287 -0.002 0.000 0.930 38 K CB -0.092 32.406 32.500 -0.002 0.000 0.716 38 K HN 0.219 nan 8.250 nan 0.000 0.444 39 K N 0.739 121.138 120.400 -0.002 0.000 2.148 39 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 39 K C 2.049 178.647 176.600 -0.002 0.000 1.050 39 K CA 1.104 57.390 56.287 -0.002 0.000 0.942 39 K CB -0.022 32.477 32.500 -0.003 0.000 0.724 39 K HN 0.150 nan 8.250 nan 0.000 0.446 40 A N 0.881 123.700 122.820 -0.002 0.000 1.841 40 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 40 A C 2.239 179.822 177.584 -0.002 0.000 1.195 40 A CA 1.421 53.457 52.037 -0.002 0.000 0.611 40 A CB -0.831 18.168 19.000 -0.002 0.000 0.835 40 A HN 0.127 nan 8.150 nan 0.000 0.443 41 V N 0.325 120.238 119.914 -0.002 0.000 2.231 41 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 41 V C 2.755 178.849 176.094 -0.001 0.000 1.058 41 V CA 2.372 64.671 62.300 -0.001 0.000 1.022 41 V CB -0.828 30.994 31.823 -0.001 0.000 0.640 41 V HN 0.577 nan 8.190 nan 0.000 0.445 42 Q N -0.763 119.036 119.800 -0.001 0.000 2.217 42 Q HA -0.212 4.128 4.340 -0.000 0.000 0.209 42 Q C 2.121 178.121 176.000 -0.001 0.000 0.988 42 Q CA 1.705 57.507 55.803 -0.001 0.000 0.878 42 Q CB -0.384 28.353 28.738 -0.001 0.000 0.909 42 Q HN 0.619 nan 8.270 nan 0.000 0.424 43 L N -1.105 120.117 121.223 -0.001 0.000 2.209 43 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 43 L C 2.349 179.218 176.870 -0.001 0.000 1.094 43 L CA 0.770 55.609 54.840 -0.001 0.000 0.790 43 L CB -0.623 41.435 42.059 -0.001 0.000 0.932 43 L HN 0.062 nan 8.230 nan 0.000 0.447 44 A N -0.282 122.537 122.820 -0.001 0.000 1.898 44 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 44 A C 2.160 179.743 177.584 -0.001 0.000 1.181 44 A CA 1.100 53.136 52.037 -0.001 0.000 0.620 44 A CB -0.517 18.483 19.000 -0.001 0.000 0.819 44 A HN 0.403 nan 8.150 nan 0.000 0.442 45 Q N -0.444 119.355 119.800 -0.001 0.000 2.557 45 Q HA -0.101 4.239 4.340 -0.000 0.000 0.217 45 Q C 0.407 176.407 176.000 -0.001 0.000 0.978 45 Q CA 1.034 56.837 55.803 -0.001 0.000 0.950 45 Q CB -0.027 28.711 28.738 -0.001 0.000 0.991 45 Q HN 0.803 nan 8.270 nan 0.000 0.533 46 E N -1.846 118.354 120.200 -0.001 0.000 2.676 46 E HA 0.159 4.509 4.350 -0.000 0.000 0.225 46 E C 0.090 176.689 176.600 -0.001 0.000 0.944 46 E CA 0.254 56.654 56.400 -0.001 0.000 1.156 46 E CB 1.276 30.975 29.700 -0.001 0.000 1.117 46 E HN 0.352 nan 8.360 nan 0.000 0.523 47 G N 2.689 111.488 108.800 -0.001 0.000 2.385 47 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.294 47 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.294 47 G C 0.299 175.199 174.900 -0.001 0.000 1.070 47 G CA 0.507 45.607 45.100 -0.001 0.000 1.172 47 G HN 0.054 nan 8.290 nan 0.000 0.516 48 K N 0.089 120.489 120.400 -0.001 0.000 2.374 48 K HA 0.680 5.000 4.320 -0.000 0.000 0.202 48 K C 2.316 178.915 176.600 -0.001 0.000 1.040 48 K CA 1.095 57.382 56.287 -0.001 0.000 1.085 48 K CB 0.255 32.754 32.500 -0.001 0.000 0.873 48 K HN 1.238 nan 8.250 nan 0.000 0.539 49 A N 1.603 124.423 122.820 -0.001 0.000 1.742 49 A HA -0.545 3.775 4.320 -0.000 0.000 0.355 49 A C 1.935 179.518 177.584 -0.001 0.000 5.205 49 A CA 2.732 54.768 52.037 -0.001 0.000 1.025 49 A CB -1.495 17.504 19.000 -0.001 0.000 0.587 49 A HN 0.571 nan 8.150 nan 0.000 0.479 50 E N -1.260 118.939 120.200 -0.001 0.000 2.119 50 E HA -0.359 3.991 4.350 -0.000 0.000 0.221 50 E C 1.904 178.503 176.600 -0.001 0.000 1.062 50 E CA 2.280 58.680 56.400 -0.001 0.000 0.894 50 E CB -0.238 29.462 29.700 -0.001 0.000 0.785 50 E HN 0.694 nan 8.360 nan 0.000 0.472 51 E N -0.522 119.677 120.200 -0.001 0.000 2.208 51 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 51 E C 1.571 178.170 176.600 -0.002 0.000 0.988 51 E CA 0.998 57.397 56.400 -0.002 0.000 0.828 51 E CB -0.169 29.530 29.700 -0.001 0.000 0.763 51 E HN 0.419 nan 8.360 nan 0.000 0.478 52 A N 0.294 123.113 122.820 -0.002 0.000 1.873 52 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 52 A C 2.092 179.674 177.584 -0.002 0.000 1.186 52 A CA 1.131 53.167 52.037 -0.002 0.000 0.616 52 A CB -0.559 18.440 19.000 -0.001 0.000 0.823 52 A HN 0.257 nan 8.150 nan 0.000 0.442 53 L N -1.040 120.182 121.223 -0.002 0.000 2.156 53 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 53 L C 2.501 179.370 176.870 -0.002 0.000 1.095 53 L CA 0.938 55.777 54.840 -0.002 0.000 0.770 53 L CB -0.642 41.416 42.059 -0.001 0.000 0.914 53 L HN 0.286 nan 8.230 nan 0.000 0.439 54 K N 0.909 121.308 120.400 -0.002 0.000 2.020 54 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 54 K C 2.049 178.647 176.600 -0.003 0.000 1.050 54 K CA 1.649 57.934 56.287 -0.002 0.000 0.929 54 K CB -0.401 32.098 32.500 -0.002 0.000 0.714 54 K HN 0.294 nan 8.250 nan 0.000 0.443 55 I N 1.050 121.618 120.570 -0.003 0.000 2.099 55 I HA -0.339 3.831 4.170 -0.000 0.000 0.239 55 I C 2.787 178.902 176.117 -0.003 0.000 1.066 55 I CA 1.275 62.573 61.300 -0.003 0.000 1.324 55 I CB -0.416 37.582 38.000 -0.003 0.000 1.037 55 I HN 0.257 nan 8.210 nan 0.000 0.401 56 M N 0.653 120.251 119.600 -0.003 0.000 2.128 56 M HA -0.345 4.135 4.480 -0.000 0.000 0.253 56 M C 2.443 178.741 176.300 -0.003 0.000 1.079 56 M CA 2.102 57.401 55.300 -0.003 0.000 1.082 56 M CB -0.222 32.376 32.600 -0.002 0.000 1.335 56 M HN 0.105 nan 8.290 nan 0.000 0.401 57 R N 0.399 120.897 120.500 -0.003 0.000 2.088 57 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 57 R C 2.133 178.430 176.300 -0.005 0.000 1.136 57 R CA 2.271 58.369 56.100 -0.004 0.000 0.926 57 R CB -0.524 29.774 30.300 -0.003 0.000 0.837 57 R HN 0.401 nan 8.270 nan 0.000 0.429 58 K N -0.099 120.298 120.400 -0.005 0.000 2.089 58 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 58 K C 2.076 178.672 176.600 -0.007 0.000 1.048 58 K CA 1.588 57.872 56.287 -0.006 0.000 0.926 58 K CB -0.322 32.175 32.500 -0.006 0.000 0.714 58 K HN 0.250 nan 8.250 nan 0.000 0.448 59 A N 1.743 124.559 122.820 -0.006 0.000 1.837 59 A HA -0.316 4.004 4.320 -0.000 0.000 0.216 59 A C 2.112 179.691 177.584 -0.007 0.000 1.210 59 A CA 2.109 54.142 52.037 -0.007 0.000 0.632 59 A CB -0.955 18.042 19.000 -0.005 0.000 0.843 59 A HN 0.502 nan 8.150 nan 0.000 0.448 60 E N -0.458 119.739 120.200 -0.006 0.000 2.132 60 E HA -0.318 4.032 4.350 -0.000 0.000 0.218 60 E C 2.143 178.738 176.600 -0.008 0.000 1.058 60 E CA 2.377 58.774 56.400 -0.006 0.000 0.882 60 E CB -0.452 29.245 29.700 -0.004 0.000 0.774 60 E HN 0.527 nan 8.360 nan 0.000 0.467 61 S N -0.468 115.227 115.700 -0.008 0.000 2.355 61 S HA -0.085 4.385 4.470 -0.000 0.000 0.222 61 S C 2.031 176.623 174.600 -0.014 0.000 1.031 61 S CA 1.031 59.224 58.200 -0.010 0.000 0.993 61 S CB -0.430 62.765 63.200 -0.009 0.000 0.859 61 S HN 0.464 nan 8.310 nan 0.000 0.453 62 L N 0.845 122.060 121.223 -0.014 0.000 2.129 62 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 62 L C 1.960 178.817 176.870 -0.021 0.000 1.087 62 L CA 1.350 56.180 54.840 -0.017 0.000 0.757 62 L CB -0.297 41.754 42.059 -0.014 0.000 0.896 62 L HN 0.451 nan 8.230 nan 0.000 0.434 63 I N -0.531 120.028 120.570 -0.018 0.000 2.185 63 I HA -0.290 3.880 4.170 -0.000 0.000 0.235 63 I C 1.860 177.961 176.117 -0.025 0.000 1.069 63 I CA 1.611 62.900 61.300 -0.019 0.000 1.354 63 I CB -0.508 37.484 38.000 -0.012 0.000 1.093 63 I HN 0.159 nan 8.210 nan 0.000 0.411 64 D N 1.028 121.416 120.400 -0.020 0.000 2.239 64 D HA -0.211 4.429 4.640 -0.000 0.000 0.202 64 D C 2.077 178.355 176.300 -0.037 0.000 0.993 64 D CA 1.241 55.228 54.000 -0.021 0.000 0.874 64 D CB -0.047 40.745 40.800 -0.012 0.000 0.922 64 D HN 0.298 nan 8.370 nan 0.000 0.464 65 K N 0.253 120.630 120.400 -0.038 0.000 2.025 65 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 65 K C 2.273 178.828 176.600 -0.075 0.000 1.049 65 K CA 0.974 57.232 56.287 -0.048 0.000 0.933 65 K CB -0.144 32.335 32.500 -0.036 0.000 0.714 65 K HN 0.080 nan 8.250 nan 0.000 0.438 66 A N 1.810 124.589 122.820 -0.068 0.000 1.948 66 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 66 A C 2.389 179.886 177.584 -0.145 0.000 1.177 66 A CA 2.108 54.094 52.037 -0.085 0.000 0.636 66 A CB -0.829 18.138 19.000 -0.056 0.000 0.815 66 A HN 0.372 nan 8.150 nan 0.000 0.449 67 A N -0.202 122.541 122.820 -0.127 0.000 1.940 67 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 67 A C 2.038 179.391 177.584 -0.385 0.000 1.176 67 A CA 1.973 53.909 52.037 -0.169 0.000 0.631 67 A CB -0.513 18.454 19.000 -0.055 0.000 0.814 67 A HN 0.609 nan 8.150 nan 0.000 0.446 68 K N -0.592 119.654 120.400 -0.258 0.000 2.089 68 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 68 K C 1.289 177.594 176.600 -0.493 0.000 1.048 68 K CA 1.115 57.258 56.287 -0.240 0.000 0.926 68 K CB -0.358 32.073 32.500 -0.115 0.000 0.714 68 K HN 0.517 nan 8.250 nan 0.000 0.448 69 G N -0.576 107.914 108.800 -0.516 0.000 2.887 69 G HA2 0.172 4.132 3.960 -0.000 0.000 0.277 69 G HA3 0.172 4.132 3.960 -0.000 0.000 0.277 69 G C 0.115 174.777 174.900 -0.396 0.000 1.346 69 G CA -0.339 44.528 45.100 -0.388 0.000 1.058 69 G HN 0.135 nan 8.290 nan 0.000 0.535 70 S N -0.914 114.787 115.700 0.002 0.000 2.805 70 S HA -0.012 4.458 4.470 -0.000 0.000 0.230 70 S C 1.461 176.086 174.600 0.041 0.000 0.968 70 S CA 0.989 59.273 58.200 0.139 0.000 0.976 70 S CB -0.273 62.992 63.200 0.108 0.000 0.787 70 S HN 0.426 nan 8.310 nan 0.000 0.533 71 T N 1.755 116.286 114.554 -0.038 0.000 2.852 71 T HA 0.281 4.631 4.350 -0.000 0.000 0.256 71 T C 1.358 176.052 174.700 -0.011 0.000 1.038 71 T CA 0.773 62.856 62.100 -0.029 0.000 1.141 71 T CB -0.107 68.730 68.868 -0.052 0.000 0.869 71 T HN 0.378 nan 8.240 nan 0.000 0.439 72 L N -2.443 118.767 121.223 -0.022 0.000 2.678 72 L HA 0.297 4.637 4.340 -0.000 0.000 0.187 72 L C 1.421 178.344 176.870 0.089 0.000 1.073 72 L CA 0.082 54.931 54.840 0.016 0.000 0.883 72 L CB -0.013 42.041 42.059 -0.008 0.000 1.501 72 L HN 0.134 nan 8.230 nan 0.000 0.488 73 H N 0.504 119.572 119.070 -0.003 0.000 5.152 73 H HA -0.208 4.348 4.556 -0.000 0.000 0.059 73 H C 0.840 176.167 175.328 -0.002 0.000 0.543 73 H CA 2.111 58.158 56.048 -0.002 0.000 1.018 73 H CB -0.689 29.071 29.762 -0.003 0.000 0.579 73 H HN 0.163 nan 8.280 nan 0.000 0.775 74 K N 1.076 121.561 120.400 0.142 0.000 3.018 74 K HA 0.090 4.410 4.320 -0.000 0.000 0.341 74 K C 1.478 178.109 176.600 0.051 0.000 1.018 74 K CA 0.379 56.710 56.287 0.073 0.000 1.146 74 K CB -0.445 32.081 32.500 0.044 0.000 1.160 74 K HN 0.256 nan 8.250 nan 0.000 0.471 75 N N 1.002 119.721 118.700 0.031 0.000 2.430 75 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 75 N C 1.522 177.044 175.510 0.021 0.000 1.032 75 N CA 1.159 54.222 53.050 0.022 0.000 0.893 75 N CB -0.718 37.778 38.487 0.015 0.000 0.957 75 N HN 0.554 nan 8.380 nan 0.000 0.442 76 A N 1.032 123.867 122.820 0.026 0.000 1.923 76 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 76 A C 2.355 179.947 177.584 0.014 0.000 1.258 76 A CA 2.681 54.731 52.037 0.022 0.000 0.670 76 A CB -1.297 17.722 19.000 0.031 0.000 0.834 76 A HN 0.409 nan 8.150 nan 0.000 0.470 77 A N -1.001 121.827 122.820 0.014 0.000 1.840 77 A HA 0.261 4.581 4.320 -0.000 0.000 0.214 77 A C 2.612 180.200 177.584 0.006 0.000 1.198 77 A CA 2.293 54.334 52.037 0.005 0.000 0.608 77 A CB -1.375 17.626 19.000 0.002 0.000 0.839 77 A HN 1.459 nan 8.150 nan 0.000 0.443 78 A N 0.002 122.828 122.820 0.010 0.000 1.929 78 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 78 A C 2.236 179.824 177.584 0.006 0.000 1.211 78 A CA 2.499 54.541 52.037 0.008 0.000 0.657 78 A CB -0.685 18.322 19.000 0.011 0.000 0.827 78 A HN 0.616 nan 8.150 nan 0.000 0.462 79 R N -0.608 119.897 120.500 0.007 0.000 2.103 79 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 79 R C 2.509 178.811 176.300 0.003 0.000 1.132 79 R CA 1.951 58.054 56.100 0.005 0.000 0.925 79 R CB -0.343 29.961 30.300 0.006 0.000 0.842 79 R HN 0.576 nan 8.270 nan 0.000 0.430 80 R N 0.568 121.069 120.500 0.003 0.000 2.091 80 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 80 R C 2.439 178.739 176.300 0.000 0.000 1.136 80 R CA 1.535 57.635 56.100 0.001 0.000 0.959 80 R CB -0.382 29.918 30.300 -0.001 0.000 0.856 80 R HN 0.320 nan 8.270 nan 0.000 0.437 81 K N 0.431 120.832 120.400 0.000 0.000 1.987 81 K HA -0.171 4.149 4.320 -0.000 0.000 0.216 81 K C 2.328 178.928 176.600 0.000 0.000 1.051 81 K CA 1.822 58.109 56.287 -0.000 0.000 0.942 81 K CB -0.412 32.088 32.500 0.000 0.000 0.722 81 K HN 0.042 nan 8.250 nan 0.000 0.444 82 S N 0.429 116.130 115.700 0.001 0.000 2.383 82 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 82 S C 1.989 176.590 174.600 0.001 0.000 1.030 82 S CA 1.283 59.484 58.200 0.002 0.000 1.002 82 S CB -0.089 63.113 63.200 0.002 0.000 0.829 82 S HN 0.213 nan 8.310 nan 0.000 0.467 83 R N -0.022 120.479 120.500 0.001 0.000 2.105 83 R HA -0.002 4.338 4.340 -0.000 0.000 0.239 83 R C 2.149 178.449 176.300 0.000 0.000 1.135 83 R CA 1.256 57.356 56.100 0.001 0.000 0.967 83 R CB -0.207 30.093 30.300 0.001 0.000 0.861 83 R HN 0.334 nan 8.270 nan 0.000 0.442 84 L N 0.093 121.316 121.223 -0.000 0.000 2.013 84 L HA -0.063 4.277 4.340 -0.000 0.000 0.204 84 L C 2.110 178.979 176.870 -0.001 0.000 1.081 84 L CA 1.701 56.540 54.840 -0.001 0.000 0.751 84 L CB -0.910 41.148 42.059 -0.001 0.000 0.901 84 L HN 0.304 nan 8.230 nan 0.000 0.440 85 M N -0.893 118.707 119.600 -0.000 0.000 2.192 85 M HA -0.302 4.178 4.480 -0.000 0.000 0.256 85 M C 2.233 178.533 176.300 -0.000 0.000 1.076 85 M CA 1.635 56.935 55.300 -0.000 0.000 1.075 85 M CB -0.778 31.822 32.600 -0.000 0.000 1.368 85 M HN 0.235 nan 8.290 nan 0.000 0.406 86 R N 0.898 121.398 120.500 0.000 0.000 2.064 86 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 86 R C 2.244 178.544 176.300 0.000 0.000 1.144 86 R CA 1.557 57.657 56.100 0.000 0.000 0.932 86 R CB -0.208 30.093 30.300 0.000 0.000 0.833 86 R HN 0.305 nan 8.270 nan 0.000 0.429 87 K N 0.023 120.423 120.400 -0.000 0.000 2.218 87 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 87 K C 1.922 178.522 176.600 -0.000 0.000 1.046 87 K CA 1.315 57.602 56.287 -0.000 0.000 0.933 87 K CB -0.016 32.483 32.500 -0.000 0.000 0.728 87 K HN 0.065 nan 8.250 nan 0.000 0.454 88 V N 0.608 120.522 119.914 -0.000 0.000 2.256 88 V HA -0.175 3.945 4.120 -0.000 0.000 0.240 88 V C 2.327 178.420 176.094 -0.000 0.000 1.036 88 V CA 1.396 63.696 62.300 -0.001 0.000 1.008 88 V CB -0.470 31.352 31.823 -0.001 0.000 0.648 88 V HN 0.287 nan 8.190 nan 0.000 0.453 89 R N 0.132 120.632 120.500 -0.000 0.000 2.113 89 R HA -0.269 4.071 4.340 -0.000 0.000 0.244 89 R C 2.357 178.657 176.300 -0.000 0.000 1.142 89 R CA 2.292 58.392 56.100 -0.000 0.000 0.953 89 R CB -0.337 29.963 30.300 -0.000 0.000 0.860 89 R HN 0.612 nan 8.270 nan 0.000 0.438 90 Q N -0.299 119.501 119.800 -0.000 0.000 2.297 90 Q HA -0.150 4.190 4.340 -0.000 0.000 0.208 90 Q C 1.881 177.881 176.000 -0.000 0.000 0.981 90 Q CA 0.796 56.599 55.803 -0.000 0.000 0.876 90 Q CB 0.088 28.826 28.738 0.000 0.000 0.921 90 Q HN 0.344 nan 8.270 nan 0.000 0.446 91 L N -0.369 120.854 121.223 -0.000 0.000 2.200 91 L HA 0.002 4.342 4.340 -0.000 0.000 0.200 91 L C 2.027 178.897 176.870 -0.000 0.000 1.072 91 L CA 1.090 55.929 54.840 -0.000 0.000 0.787 91 L CB -0.664 41.395 42.059 -0.000 0.000 0.957 91 L HN 0.305 nan 8.230 nan 0.000 0.459 92 L N -0.205 121.018 121.223 -0.000 0.000 2.201 92 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 92 L C 2.344 179.214 176.870 -0.000 0.000 1.105 92 L CA 0.675 55.514 54.840 -0.000 0.000 0.775 92 L CB -0.438 41.621 42.059 -0.000 0.000 0.913 92 L HN 0.287 nan 8.230 nan 0.000 0.440 93 E N 2.096 122.296 120.200 -0.000 0.000 2.028 93 E HA -0.250 4.100 4.350 -0.000 0.000 0.217 93 E C 1.237 177.837 176.600 -0.000 0.000 1.039 93 E CA 1.688 58.087 56.400 -0.000 0.000 0.882 93 E CB -0.302 29.398 29.700 -0.000 0.000 0.794 93 E HN 0.305 nan 8.360 nan 0.000 0.488 94 A N -0.553 122.267 122.820 -0.000 0.000 2.981 94 A HA 0.507 4.827 4.320 -0.000 0.000 0.280 94 A C 0.415 177.999 177.584 -0.000 0.000 1.797 94 A CA 0.845 52.882 52.037 -0.000 0.000 1.456 94 A CB -1.260 17.740 19.000 -0.000 0.000 1.057 94 A HN 0.632 nan 8.150 nan 0.000 0.602 95 A N 0.294 123.114 122.820 -0.000 0.000 3.429 95 A HA 0.580 4.900 4.320 -0.000 0.000 0.133 95 A C 0.965 178.549 177.584 -0.000 0.000 1.330 95 A CA 0.760 52.796 52.037 -0.000 0.000 1.443 95 A CB -0.555 18.444 19.000 -0.000 0.000 1.231 95 A HN 2.543 nan 8.150 nan 0.000 0.553 96 G N -1.703 107.097 108.800 -0.000 0.000 2.351 96 G HA2 0.609 4.569 3.960 -0.000 0.000 0.353 96 G HA3 0.609 4.569 3.960 -0.000 0.000 0.353 96 G C 0.345 175.245 174.900 -0.000 0.000 1.358 96 G CA 1.063 46.163 45.100 -0.000 0.000 0.995 96 G HN 2.578 nan 8.290 nan 0.000 0.611 97 A N -0.670 122.150 122.820 -0.000 0.000 1.442 97 A HA 0.174 4.494 4.320 -0.000 0.000 0.220 97 A C -1.379 176.205 177.584 -0.000 0.000 1.100 97 A CA 1.279 53.316 52.037 -0.000 0.000 0.549 97 A CB -0.614 18.386 19.000 -0.000 0.000 1.361 97 A HN 1.496 nan 8.150 nan 0.000 0.179 98 P HA 0.319 nan 4.420 nan 0.000 0.236 98 P C 1.390 178.690 177.300 -0.001 0.000 1.709 98 P CA -0.351 62.749 63.100 -0.000 0.000 0.942 98 P CB -0.118 31.582 31.700 -0.000 0.000 1.615 99 L N 0.035 121.258 121.223 -0.001 0.000 2.405 99 L HA -0.334 4.006 4.340 -0.000 0.000 0.250 99 L C 2.246 179.115 176.870 -0.001 0.000 1.118 99 L CA 1.991 56.831 54.840 -0.001 0.000 0.812 99 L CB -1.574 40.485 42.059 -0.001 0.000 0.983 99 L HN 0.090 nan 8.230 nan 0.000 0.417 100 I N -0.409 120.160 120.570 -0.001 0.000 2.118 100 I HA -0.223 3.947 4.170 -0.000 0.000 0.241 100 I C 1.566 177.682 176.117 -0.001 0.000 1.070 100 I CA 1.922 63.221 61.300 -0.001 0.000 1.327 100 I CB -0.511 37.489 38.000 -0.001 0.000 1.034 100 I HN 0.754 nan 8.210 nan 0.000 0.405 101 G N -0.308 108.491 108.800 -0.001 0.000 2.143 101 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 101 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 101 G C 0.782 175.682 174.900 -0.001 0.000 0.991 101 G CA 0.597 45.697 45.100 -0.001 0.000 0.689 101 G HN 0.767 nan 8.290 nan 0.000 0.522 102 G N 0.428 109.228 108.800 -0.001 0.000 2.844 102 G HA2 0.179 4.139 3.960 -0.000 0.000 0.211 102 G HA3 0.179 4.139 3.960 -0.000 0.000 0.211 102 G C 1.820 176.719 174.900 -0.001 0.000 1.368 102 G CA 2.204 47.303 45.100 -0.001 0.000 0.815 102 G HN 1.420 nan 8.290 nan 0.000 0.649 103 G N 0.724 109.524 108.800 -0.001 0.000 2.464 103 G HA2 0.106 4.066 3.960 -0.000 0.000 0.214 103 G HA3 0.106 4.066 3.960 -0.000 0.000 0.214 103 G C 1.026 175.926 174.900 -0.001 0.000 1.218 103 G CA 0.608 45.707 45.100 -0.001 0.000 0.794 103 G HN 0.447 nan 8.290 nan 0.000 0.542 104 L N 0.516 121.738 121.223 -0.001 0.000 2.461 104 L HA 0.249 4.589 4.340 -0.000 0.000 0.259 104 L C 1.211 178.081 176.870 -0.000 0.000 1.248 104 L CA -0.486 54.354 54.840 -0.000 0.000 0.823 104 L CB 0.209 42.268 42.059 -0.000 0.000 1.111 104 L HN 0.148 nan 8.230 nan 0.000 0.516 105 S N -1.038 114.662 115.700 -0.000 0.000 2.430 105 S HA 0.824 5.294 4.470 -0.000 0.000 0.246 105 S C -0.153 174.447 174.600 0.000 0.000 1.155 105 S CA 0.058 58.258 58.200 0.000 0.000 1.054 105 S CB 1.233 64.433 63.200 0.000 0.000 1.154 105 S HN 0.811 nan 8.310 nan 0.000 0.482 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486