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 1n36_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG 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 0.000 176.299 176.300 -0.002 0.000 0.893 8 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 8 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 9 N N 1.555 120.255 118.700 -0.001 0.000 2.614 9 N HA -0.158 4.582 4.740 -0.000 0.000 0.276 9 N C -0.526 174.985 175.510 0.001 0.000 1.119 9 N CA 0.231 53.282 53.050 0.001 0.000 0.742 9 N CB -0.079 38.410 38.487 0.003 0.000 0.900 9 N HN 0.418 nan 8.380 nan 0.000 0.549 10 L N 2.030 123.253 121.223 -0.001 0.000 2.801 10 L HA 0.021 4.361 4.340 -0.000 0.000 0.250 10 L C 1.584 178.457 176.870 0.004 0.000 1.222 10 L CA 1.015 55.855 54.840 -0.000 0.000 1.054 10 L CB -1.617 40.439 42.059 -0.005 0.000 1.330 10 L HN 0.504 nan 8.230 nan 0.000 0.426 11 S N 1.351 117.055 115.700 0.007 0.000 2.443 11 S HA -0.458 4.012 4.470 -0.000 0.000 0.501 11 S C 1.923 176.531 174.600 0.014 0.000 1.004 11 S CA 2.503 60.710 58.200 0.010 0.000 3.025 11 S CB -1.021 62.184 63.200 0.008 0.000 2.164 11 S HN 0.695 nan 8.310 nan 0.000 0.526 12 A N 1.890 124.717 122.820 0.011 0.000 2.225 12 A HA -0.147 4.173 4.320 -0.000 0.000 0.222 12 A C 2.047 179.643 177.584 0.019 0.000 1.170 12 A CA 2.211 54.256 52.037 0.013 0.000 0.672 12 A CB -1.125 17.881 19.000 0.009 0.000 0.802 12 A HN 0.919 nan 8.150 nan 0.000 0.481 13 L N -1.969 119.266 121.223 0.019 0.000 2.021 13 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 13 L C 1.745 178.647 176.870 0.054 0.000 1.074 13 L CA 2.528 57.385 54.840 0.027 0.000 0.760 13 L CB -1.298 40.774 42.059 0.022 0.000 0.889 13 L HN 0.245 nan 8.230 nan 0.000 0.433 14 K N -0.414 120.014 120.400 0.046 0.000 2.203 14 K HA -0.406 3.914 4.320 -0.000 0.000 0.206 14 K C 1.983 178.623 176.600 0.066 0.000 0.722 14 K CA 3.169 59.483 56.287 0.046 0.000 1.026 14 K CB -0.535 31.983 32.500 0.029 0.000 0.713 14 K HN 0.367 nan 8.250 nan 0.000 0.773 15 R N -0.947 119.584 120.500 0.052 0.000 2.506 15 R HA -0.342 3.998 4.340 -0.000 0.000 0.216 15 R C 2.107 178.460 176.300 0.087 0.000 0.900 15 R CA 2.404 58.537 56.100 0.056 0.000 0.778 15 R CB -1.809 28.523 30.300 0.054 0.000 0.885 15 R HN 0.718 nan 8.270 nan 0.000 0.408 16 H N 0.570 119.642 119.070 0.002 0.000 2.265 16 H HA -0.171 4.385 4.556 0.000 0.000 0.293 16 H C 2.332 177.661 175.328 0.002 0.000 1.089 16 H CA 2.413 58.463 56.048 0.002 0.000 1.244 16 H CB 0.138 29.901 29.762 0.002 0.000 1.355 16 H HN 0.271 nan 8.280 nan 0.000 0.485 17 R N 0.271 120.773 120.500 0.004 0.000 2.132 17 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 17 R C 2.710 178.969 176.300 -0.067 0.000 1.125 17 R CA 2.032 58.092 56.100 -0.068 0.000 0.914 17 R CB -0.540 29.754 30.300 -0.009 0.000 0.845 17 R HN 0.567 nan 8.270 nan 0.000 0.431 18 Q N 0.610 120.398 119.800 -0.019 0.000 1.978 18 Q HA -0.275 4.065 4.340 -0.000 0.000 0.211 18 Q C 2.401 178.385 176.000 -0.026 0.000 1.013 18 Q CA 2.415 58.209 55.803 -0.014 0.000 0.869 18 Q CB -0.550 28.192 28.738 0.006 0.000 0.953 18 Q HN 0.497 nan 8.270 nan 0.000 0.415 19 S N 1.066 116.757 115.700 -0.015 0.000 2.393 19 S HA -0.258 4.212 4.470 -0.000 0.000 0.235 19 S C 2.031 176.600 174.600 -0.050 0.000 1.061 19 S CA 1.732 59.924 58.200 -0.014 0.000 1.129 19 S CB -1.024 62.189 63.200 0.022 0.000 1.011 19 S HN 0.343 nan 8.310 nan 0.000 0.436 20 L N 1.363 122.515 121.223 -0.117 0.000 1.951 20 L HA -0.221 4.119 4.340 -0.000 0.000 0.222 20 L C 3.090 179.915 176.870 -0.075 0.000 1.078 20 L CA 2.258 57.019 54.840 -0.132 0.000 0.778 20 L CB -0.632 41.298 42.059 -0.215 0.000 0.893 20 L HN 0.388 nan 8.230 nan 0.000 0.436 21 K N -0.162 120.198 120.400 -0.066 0.000 2.015 21 K HA -0.263 4.057 4.320 -0.000 0.000 0.220 21 K C 2.108 178.690 176.600 -0.031 0.000 1.055 21 K CA 2.098 58.360 56.287 -0.042 0.000 0.951 21 K CB -0.324 32.157 32.500 -0.032 0.000 0.725 21 K HN 0.314 nan 8.250 nan 0.000 0.449 22 R N 0.388 120.873 120.500 -0.025 0.000 2.154 22 R HA -0.227 4.113 4.340 -0.000 0.000 0.248 22 R C 2.412 178.701 176.300 -0.018 0.000 1.155 22 R CA 1.786 57.876 56.100 -0.016 0.000 0.979 22 R CB -0.430 29.864 30.300 -0.008 0.000 0.869 22 R HN 0.253 nan 8.270 nan 0.000 0.452 23 R N 1.774 122.260 120.500 -0.023 0.000 2.096 23 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 23 R C 2.224 178.511 176.300 -0.021 0.000 1.134 23 R CA 1.693 57.780 56.100 -0.021 0.000 0.917 23 R CB -0.742 29.543 30.300 -0.026 0.000 0.832 23 R HN 0.149 nan 8.270 nan 0.000 0.430 24 L N 0.076 121.284 121.223 -0.025 0.000 2.151 24 L HA -0.315 4.025 4.340 -0.000 0.000 0.219 24 L C 2.808 179.666 176.870 -0.019 0.000 1.083 24 L CA 1.873 56.700 54.840 -0.022 0.000 0.782 24 L CB -0.709 41.336 42.059 -0.024 0.000 0.891 24 L HN 0.242 nan 8.230 nan 0.000 0.439 25 R N 0.477 120.966 120.500 -0.020 0.000 2.064 25 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 25 R C 2.188 178.475 176.300 -0.021 0.000 1.144 25 R CA 1.502 57.591 56.100 -0.020 0.000 0.932 25 R CB -0.636 29.652 30.300 -0.019 0.000 0.833 25 R HN 0.313 nan 8.270 nan 0.000 0.429 26 N N 0.740 119.428 118.700 -0.021 0.000 2.011 26 N HA -0.235 4.505 4.740 -0.000 0.000 0.199 26 N C 1.477 176.975 175.510 -0.020 0.000 1.047 26 N CA 1.678 54.714 53.050 -0.023 0.000 0.863 26 N CB -0.427 38.049 38.487 -0.018 0.000 1.056 26 N HN 0.207 nan 8.380 nan 0.000 0.427 27 K N 0.563 120.953 120.400 -0.016 0.000 2.001 27 K HA -0.244 4.076 4.320 -0.000 0.000 0.223 27 K C 1.939 178.530 176.600 -0.015 0.000 1.055 27 K CA 2.131 58.409 56.287 -0.014 0.000 0.965 27 K CB -0.443 32.049 32.500 -0.012 0.000 0.730 27 K HN 0.161 nan 8.250 nan 0.000 0.449 28 A N 1.590 124.400 122.820 -0.015 0.000 1.915 28 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 28 A C 2.076 179.650 177.584 -0.017 0.000 1.198 28 A CA 2.269 54.297 52.037 -0.015 0.000 0.647 28 A CB -0.716 18.275 19.000 -0.015 0.000 0.825 28 A HN 0.363 nan 8.150 nan 0.000 0.456 29 K N -0.579 119.808 120.400 -0.021 0.000 2.044 29 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 29 K C 2.096 178.682 176.600 -0.023 0.000 1.049 29 K CA 1.592 57.864 56.287 -0.025 0.000 0.927 29 K CB -0.290 32.190 32.500 -0.035 0.000 0.713 29 K HN 0.366 nan 8.250 nan 0.000 0.443 30 K N 0.694 121.081 120.400 -0.022 0.000 1.984 30 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 30 K C 2.230 178.822 176.600 -0.014 0.000 1.046 30 K CA 1.578 57.854 56.287 -0.018 0.000 0.934 30 K CB -0.631 31.860 32.500 -0.016 0.000 0.717 30 K HN 0.234 nan 8.250 nan 0.000 0.438 31 S N 1.391 117.084 115.700 -0.012 0.000 2.389 31 S HA -0.275 4.195 4.470 -0.000 0.000 0.231 31 S C 2.207 176.801 174.600 -0.010 0.000 1.052 31 S CA 1.632 59.827 58.200 -0.010 0.000 1.053 31 S CB -0.733 62.462 63.200 -0.009 0.000 0.886 31 S HN 0.353 nan 8.310 nan 0.000 0.456 32 A N 2.658 125.472 122.820 -0.011 0.000 1.848 32 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 32 A C 2.204 179.782 177.584 -0.010 0.000 1.220 32 A CA 1.889 53.920 52.037 -0.011 0.000 0.645 32 A CB -1.292 17.700 19.000 -0.013 0.000 0.842 32 A HN 0.527 nan 8.150 nan 0.000 0.451 33 I N -0.657 119.906 120.570 -0.011 0.000 2.093 33 I HA -0.403 3.767 4.170 -0.000 0.000 0.239 33 I C 2.599 178.712 176.117 -0.008 0.000 1.026 33 I CA 2.421 63.715 61.300 -0.010 0.000 1.295 33 I CB -0.416 37.577 38.000 -0.012 0.000 1.007 33 I HN 0.507 nan 8.210 nan 0.000 0.401 34 K N 0.253 120.649 120.400 -0.007 0.000 1.975 34 K HA -0.264 4.056 4.320 -0.000 0.000 0.225 34 K C 1.975 178.572 176.600 -0.005 0.000 1.050 34 K CA 2.893 59.176 56.287 -0.006 0.000 0.992 34 K CB -0.462 32.035 32.500 -0.005 0.000 0.738 34 K HN 0.208 nan 8.250 nan 0.000 0.446 35 T N 1.179 115.730 114.554 -0.005 0.000 2.718 35 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 35 T C 1.583 176.281 174.700 -0.005 0.000 1.033 35 T CA 1.713 63.810 62.100 -0.005 0.000 1.151 35 T CB -0.203 68.662 68.868 -0.005 0.000 0.853 35 T HN 0.200 nan 8.240 nan 0.000 0.466 36 L N 0.240 121.460 121.223 -0.005 0.000 2.249 36 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 36 L C 2.467 179.335 176.870 -0.004 0.000 1.090 36 L CA 1.235 56.072 54.840 -0.005 0.000 0.802 36 L CB -0.437 41.618 42.059 -0.006 0.000 0.947 36 L HN 0.071 nan 8.230 nan 0.000 0.453 37 S N 0.568 116.265 115.700 -0.004 0.000 2.356 37 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 37 S C 1.768 176.367 174.600 -0.003 0.000 1.032 37 S CA 1.647 59.845 58.200 -0.004 0.000 1.005 37 S CB -0.398 62.800 63.200 -0.004 0.000 0.867 37 S HN 0.596 nan 8.310 nan 0.000 0.449 38 K N 2.122 122.520 120.400 -0.003 0.000 2.127 38 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 38 K C 1.986 178.585 176.600 -0.002 0.000 1.047 38 K CA 1.712 57.998 56.287 -0.002 0.000 0.927 38 K CB -0.329 32.170 32.500 -0.002 0.000 0.716 38 K HN 0.237 nan 8.250 nan 0.000 0.450 39 K N 1.040 121.438 120.400 -0.002 0.000 2.089 39 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 39 K C 2.190 178.789 176.600 -0.002 0.000 1.048 39 K CA 1.589 57.875 56.287 -0.002 0.000 0.926 39 K CB -0.268 32.230 32.500 -0.003 0.000 0.714 39 K HN 0.337 nan 8.250 nan 0.000 0.448 40 A N 1.239 124.058 122.820 -0.002 0.000 1.841 40 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 40 A C 2.050 179.633 177.584 -0.001 0.000 1.195 40 A CA 1.553 53.589 52.037 -0.002 0.000 0.611 40 A CB -0.646 18.353 19.000 -0.002 0.000 0.835 40 A HN 0.335 nan 8.150 nan 0.000 0.443 41 I N -0.695 119.875 120.570 -0.001 0.000 2.065 41 I HA -0.395 3.775 4.170 -0.000 0.000 0.236 41 I C 2.791 178.907 176.117 -0.001 0.000 1.028 41 I CA 2.072 63.371 61.300 -0.001 0.000 1.299 41 I CB -0.771 37.228 38.000 -0.001 0.000 1.015 41 I HN 0.411 nan 8.210 nan 0.000 0.396 42 Q N 1.162 120.961 119.800 -0.001 0.000 2.012 42 Q HA -0.250 4.090 4.340 -0.000 0.000 0.211 42 Q C 2.311 178.311 176.000 -0.001 0.000 1.009 42 Q CA 2.256 58.059 55.803 -0.001 0.000 0.866 42 Q CB -0.602 28.135 28.738 -0.001 0.000 0.945 42 Q HN 0.538 nan 8.270 nan 0.000 0.414 43 L N -0.161 121.062 121.223 -0.001 0.000 1.944 43 L HA -0.292 4.048 4.340 -0.000 0.000 0.218 43 L C 2.593 179.462 176.870 -0.001 0.000 1.075 43 L CA 1.539 56.378 54.840 -0.001 0.000 0.767 43 L CB -1.124 40.934 42.059 -0.001 0.000 0.890 43 L HN 0.302 nan 8.230 nan 0.000 0.434 44 A N -0.301 122.519 122.820 -0.001 0.000 1.870 44 A HA -0.402 3.918 4.320 -0.000 0.000 0.219 44 A C 2.180 179.763 177.584 -0.000 0.000 1.286 44 A CA 2.630 54.667 52.037 -0.001 0.000 0.682 44 A CB -1.258 17.741 19.000 -0.001 0.000 0.844 44 A HN 0.606 nan 8.150 nan 0.000 0.460 45 Q N -0.183 119.616 119.800 -0.000 0.000 2.165 45 Q HA -0.311 4.029 4.340 -0.000 0.000 0.215 45 Q C 1.882 177.882 176.000 -0.000 0.000 1.010 45 Q CA 2.785 58.587 55.803 -0.000 0.000 0.896 45 Q CB -0.637 28.101 28.738 -0.000 0.000 0.956 45 Q HN 0.810 nan 8.270 nan 0.000 0.413 46 E N -1.245 118.955 120.200 -0.000 0.000 2.118 46 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 46 E C 0.938 177.538 176.600 -0.000 0.000 0.992 46 E CA 1.033 57.432 56.400 -0.000 0.000 0.804 46 E CB -0.101 29.599 29.700 -0.001 0.000 0.741 46 E HN 0.699 nan 8.360 nan 0.000 0.458 47 G N 1.157 109.957 108.800 -0.000 0.000 2.147 47 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.128 47 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.128 47 G C -0.293 174.607 174.900 -0.000 0.000 1.026 47 G CA -0.467 44.633 45.100 -0.000 0.000 0.693 47 G HN -0.058 nan 8.290 nan 0.000 0.499 48 K N 1.400 121.799 120.400 -0.001 0.000 2.167 48 K HA 0.602 4.922 4.320 -0.000 0.000 0.275 48 K C 1.561 178.161 176.600 -0.001 0.000 1.103 48 K CA 0.392 56.678 56.287 -0.001 0.000 0.963 48 K CB 0.762 33.261 32.500 -0.001 0.000 1.243 48 K HN 0.491 nan 8.250 nan 0.000 0.407 49 A N 4.104 126.923 122.820 -0.000 0.000 1.953 49 A HA -0.277 4.043 4.320 -0.000 0.000 0.212 49 A C 1.759 179.343 177.584 -0.001 0.000 1.250 49 A CA 1.557 53.594 52.037 -0.000 0.000 0.726 49 A CB -0.424 18.576 19.000 -0.000 0.000 0.837 49 A HN 0.766 nan 8.150 nan 0.000 0.481 50 E N -0.649 119.551 120.200 -0.001 0.000 1.928 50 E HA -0.236 4.114 4.350 -0.000 0.000 0.215 50 E C 1.947 178.546 176.600 -0.001 0.000 0.926 50 E CA 0.895 57.294 56.400 -0.001 0.000 0.951 50 E CB -0.429 29.271 29.700 -0.001 0.000 0.826 50 E HN 0.702 nan 8.360 nan 0.000 0.587 51 E N 0.985 121.184 120.200 -0.001 0.000 2.689 51 E HA -0.404 3.946 4.350 -0.000 0.000 0.247 51 E C 1.914 178.513 176.600 -0.001 0.000 1.031 51 E CA 2.122 58.521 56.400 -0.001 0.000 1.400 51 E CB -1.213 28.487 29.700 -0.001 0.000 1.296 51 E HN 0.346 nan 8.360 nan 0.000 0.475 52 A N 2.751 125.571 122.820 -0.001 0.000 1.837 52 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 52 A C 2.467 180.050 177.584 -0.001 0.000 1.210 52 A CA 2.433 54.470 52.037 -0.001 0.000 0.632 52 A CB -1.041 17.958 19.000 -0.001 0.000 0.843 52 A HN 0.392 nan 8.150 nan 0.000 0.448 53 L N -0.186 121.037 121.223 -0.001 0.000 1.991 53 L HA -0.281 4.059 4.340 -0.000 0.000 0.221 53 L C 2.184 179.053 176.870 -0.001 0.000 1.079 53 L CA 3.197 58.036 54.840 -0.001 0.000 0.778 53 L CB -1.345 40.714 42.059 -0.000 0.000 0.893 53 L HN 0.573 nan 8.230 nan 0.000 0.437 54 K N 0.478 120.877 120.400 -0.001 0.000 1.987 54 K HA -0.269 4.051 4.320 -0.000 0.000 0.232 54 K C 2.179 178.779 176.600 -0.002 0.000 1.003 54 K CA 2.911 59.197 56.287 -0.001 0.000 1.066 54 K CB -1.000 31.499 32.500 -0.001 0.000 0.718 54 K HN 0.556 nan 8.250 nan 0.000 0.477 55 I N -0.827 119.742 120.570 -0.002 0.000 2.285 55 I HA -0.394 3.776 4.170 -0.000 0.000 0.254 55 I C 2.372 178.487 176.117 -0.002 0.000 1.093 55 I CA 2.313 63.612 61.300 -0.002 0.000 1.368 55 I CB -0.554 37.444 38.000 -0.002 0.000 1.054 55 I HN 0.477 nan 8.210 nan 0.000 0.435 56 M N 1.348 120.947 119.600 -0.002 0.000 2.213 56 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 56 M C 2.453 178.752 176.300 -0.002 0.000 1.062 56 M CA 1.832 57.131 55.300 -0.002 0.000 1.105 56 M CB -0.170 32.429 32.600 -0.001 0.000 1.385 56 M HN 0.304 nan 8.290 nan 0.000 0.417 57 R N 0.475 120.974 120.500 -0.002 0.000 2.061 57 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 57 R C 2.237 178.536 176.300 -0.002 0.000 1.140 57 R CA 1.858 57.957 56.100 -0.002 0.000 0.940 57 R CB -0.503 29.796 30.300 -0.001 0.000 0.839 57 R HN 0.391 nan 8.270 nan 0.000 0.429 58 K N 0.691 121.090 120.400 -0.003 0.000 2.059 58 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 58 K C 2.210 178.807 176.600 -0.005 0.000 1.050 58 K CA 1.678 57.963 56.287 -0.004 0.000 0.927 58 K CB -0.371 32.126 32.500 -0.004 0.000 0.714 58 K HN 0.210 nan 8.250 nan 0.000 0.447 59 A N 1.637 124.454 122.820 -0.005 0.000 1.821 59 A HA -0.284 4.036 4.320 -0.000 0.000 0.215 59 A C 2.055 179.636 177.584 -0.005 0.000 1.216 59 A CA 1.855 53.889 52.037 -0.005 0.000 0.615 59 A CB -0.988 18.010 19.000 -0.004 0.000 0.862 59 A HN 0.473 nan 8.150 nan 0.000 0.450 60 E N -0.097 120.101 120.200 -0.003 0.000 2.332 60 E HA -0.389 3.961 4.350 -0.000 0.000 0.243 60 E C 2.102 178.700 176.600 -0.003 0.000 1.088 60 E CA 3.251 59.649 56.400 -0.002 0.000 1.048 60 E CB -0.412 29.287 29.700 -0.001 0.000 0.911 60 E HN 0.733 nan 8.360 nan 0.000 0.487 61 S N 0.920 116.617 115.700 -0.004 0.000 2.363 61 S HA -0.240 4.230 4.470 -0.000 0.000 0.218 61 S C 2.196 176.791 174.600 -0.008 0.000 1.035 61 S CA 1.469 59.667 58.200 -0.004 0.000 1.043 61 S CB -1.067 62.130 63.200 -0.004 0.000 0.986 61 S HN 0.497 nan 8.310 nan 0.000 0.423 62 L N 1.078 122.295 121.223 -0.010 0.000 2.211 62 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 62 L C 2.288 179.147 176.870 -0.019 0.000 1.092 62 L CA 1.504 56.336 54.840 -0.014 0.000 0.767 62 L CB -0.425 41.627 42.059 -0.013 0.000 0.894 62 L HN 0.430 nan 8.230 nan 0.000 0.437 63 I N -0.928 119.634 120.570 -0.015 0.000 2.141 63 I HA -0.280 3.890 4.170 -0.000 0.000 0.236 63 I C 2.231 178.337 176.117 -0.019 0.000 1.071 63 I CA 1.454 62.745 61.300 -0.016 0.000 1.345 63 I CB -0.600 37.395 38.000 -0.009 0.000 1.066 63 I HN 0.195 nan 8.210 nan 0.000 0.406 64 D N 1.105 121.499 120.400 -0.010 0.000 2.182 64 D HA -0.217 4.423 4.640 -0.000 0.000 0.201 64 D C 2.038 178.329 176.300 -0.016 0.000 0.986 64 D CA 1.182 55.180 54.000 -0.004 0.000 0.847 64 D CB 0.042 40.844 40.800 0.005 0.000 0.942 64 D HN 0.253 nan 8.370 nan 0.000 0.467 65 K N 0.663 121.051 120.400 -0.021 0.000 1.969 65 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 65 K C 2.077 178.642 176.600 -0.058 0.000 1.048 65 K CA 1.824 58.094 56.287 -0.029 0.000 0.948 65 K CB -0.342 32.144 32.500 -0.024 0.000 0.726 65 K HN -0.029 nan 8.250 nan 0.000 0.442 66 A N 1.234 124.017 122.820 -0.061 0.000 1.882 66 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 66 A C 2.374 179.858 177.584 -0.166 0.000 1.253 66 A CA 2.827 54.809 52.037 -0.091 0.000 0.664 66 A CB -1.614 17.347 19.000 -0.065 0.000 0.838 66 A HN 0.652 nan 8.150 nan 0.000 0.460 67 A N -1.756 120.986 122.820 -0.131 0.000 2.276 67 A HA 0.010 4.330 4.320 -0.000 0.000 0.205 67 A C 1.767 179.229 177.584 -0.204 0.000 1.234 67 A CA 1.999 53.938 52.037 -0.163 0.000 0.797 67 A CB -0.436 18.558 19.000 -0.010 0.000 0.769 67 A HN 0.459 nan 8.150 nan 0.000 0.491 68 K N -0.480 119.798 120.400 -0.204 0.000 2.323 68 K HA 0.175 4.495 4.320 -0.000 0.000 0.197 68 K C 0.951 177.462 176.600 -0.148 0.000 1.043 68 K CA 0.926 57.173 56.287 -0.067 0.000 0.997 68 K CB 0.026 32.513 32.500 -0.023 0.000 0.807 68 K HN 0.377 nan 8.250 nan 0.000 0.497 69 G N -0.838 107.703 108.800 -0.432 0.000 2.568 69 G HA2 0.253 4.213 3.960 -0.000 0.000 0.313 69 G HA3 0.253 4.213 3.960 -0.000 0.000 0.313 69 G C -0.369 174.138 174.900 -0.654 0.000 1.227 69 G CA -0.403 44.507 45.100 -0.317 0.000 0.979 69 G HN 0.101 nan 8.290 nan 0.000 0.486 70 S N -0.303 115.351 115.700 -0.078 0.000 3.170 70 S HA -0.033 4.437 4.470 -0.000 0.000 0.252 70 S C 1.298 175.880 174.600 -0.030 0.000 1.047 70 S CA 0.914 59.178 58.200 0.106 0.000 1.194 70 S CB -0.759 62.523 63.200 0.138 0.000 0.916 70 S HN 0.487 nan 8.310 nan 0.000 0.506 71 T N 1.720 116.159 114.554 -0.192 0.000 2.837 71 T HA 0.244 4.594 4.350 -0.000 0.000 0.242 71 T C 1.535 176.193 174.700 -0.070 0.000 1.044 71 T CA 0.732 62.765 62.100 -0.112 0.000 1.202 71 T CB -0.213 68.577 68.868 -0.130 0.000 0.905 71 T HN 0.381 nan 8.240 nan 0.000 0.413 72 L N -1.793 119.367 121.223 -0.105 0.000 2.590 72 L HA 0.323 4.663 4.340 -0.000 0.000 0.181 72 L C 1.247 178.159 176.870 0.070 0.000 1.134 72 L CA -0.000 54.829 54.840 -0.018 0.000 0.850 72 L CB -0.379 41.665 42.059 -0.024 0.000 1.172 72 L HN 0.367 nan 8.230 nan 0.000 0.498 73 H N 0.524 119.594 119.070 0.000 0.000 1.452 73 H HA -0.202 4.354 4.556 -0.000 0.000 0.090 73 H C 0.479 175.808 175.328 0.001 0.000 0.731 73 H CA 1.036 57.084 56.048 0.000 0.000 1.901 73 H CB -0.919 28.843 29.762 0.001 0.000 2.257 73 H HN 0.090 nan 8.280 nan 0.000 0.961 74 K N -0.368 120.135 120.400 0.172 0.000 2.469 74 K HA -0.295 4.025 4.320 -0.000 0.000 0.121 74 K C 1.318 177.950 176.600 0.054 0.000 1.360 74 K CA 1.800 58.127 56.287 0.067 0.000 0.739 74 K CB -1.304 31.227 32.500 0.051 0.000 0.492 74 K HN 0.772 nan 8.250 nan 0.000 1.030 75 N N 1.401 120.121 118.700 0.034 0.000 2.331 75 N HA -0.034 4.706 4.740 -0.000 0.000 0.180 75 N C 1.860 177.386 175.510 0.026 0.000 1.019 75 N CA 0.622 53.687 53.050 0.025 0.000 0.881 75 N CB -0.140 38.357 38.487 0.016 0.000 0.972 75 N HN 0.555 nan 8.380 nan 0.000 0.435 76 A N 2.343 125.181 122.820 0.031 0.000 1.879 76 A HA -0.368 3.952 4.320 -0.000 0.000 0.234 76 A C 2.417 180.013 177.584 0.020 0.000 1.742 76 A CA 2.754 54.806 52.037 0.026 0.000 0.775 76 A CB -1.569 17.451 19.000 0.032 0.000 0.849 76 A HN 0.374 nan 8.150 nan 0.000 0.487 77 A N -0.994 121.841 122.820 0.025 0.000 1.887 77 A HA -0.148 4.172 4.320 -0.000 0.000 0.225 77 A C 2.691 180.283 177.584 0.013 0.000 1.464 77 A CA 4.025 56.072 52.037 0.017 0.000 0.717 77 A CB -1.670 17.346 19.000 0.026 0.000 0.848 77 A HN 1.991 nan 8.150 nan 0.000 0.477 78 A N -1.034 121.796 122.820 0.016 0.000 1.870 78 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 78 A C 2.170 179.759 177.584 0.009 0.000 1.286 78 A CA 2.992 55.036 52.037 0.012 0.000 0.682 78 A CB -1.020 17.988 19.000 0.012 0.000 0.844 78 A HN 0.668 nan 8.150 nan 0.000 0.460 79 R N -0.875 119.630 120.500 0.009 0.000 2.223 79 R HA -0.286 4.054 4.340 -0.000 0.000 0.229 79 R C 2.595 178.898 176.300 0.006 0.000 1.105 79 R CA 2.574 58.679 56.100 0.007 0.000 0.880 79 R CB -0.413 29.892 30.300 0.008 0.000 0.853 79 R HN 0.649 nan 8.270 nan 0.000 0.429 80 R N 0.914 121.417 120.500 0.005 0.000 2.191 80 R HA -0.259 4.081 4.340 -0.000 0.000 0.248 80 R C 2.113 178.414 176.300 0.002 0.000 1.127 80 R CA 2.350 58.452 56.100 0.003 0.000 0.943 80 R CB -1.103 29.198 30.300 0.001 0.000 0.891 80 R HN 0.456 nan 8.270 nan 0.000 0.439 81 K N 0.756 121.158 120.400 0.003 0.000 1.971 81 K HA -0.156 4.164 4.320 -0.000 0.000 0.221 81 K C 2.427 179.028 176.600 0.003 0.000 1.050 81 K CA 1.841 58.130 56.287 0.003 0.000 0.967 81 K CB -0.505 31.998 32.500 0.004 0.000 0.733 81 K HN 0.208 nan 8.250 nan 0.000 0.445 82 S N 0.681 116.383 115.700 0.004 0.000 2.392 82 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 82 S C 2.011 176.613 174.600 0.002 0.000 1.041 82 S CA 2.040 60.242 58.200 0.003 0.000 1.100 82 S CB -0.314 62.889 63.200 0.004 0.000 1.029 82 S HN 0.239 nan 8.310 nan 0.000 0.424 83 R N 0.554 121.056 120.500 0.003 0.000 2.224 83 R HA -0.193 4.147 4.340 -0.000 0.000 0.251 83 R C 2.268 178.569 176.300 0.001 0.000 1.123 83 R CA 2.347 58.448 56.100 0.002 0.000 0.944 83 R CB -1.047 29.255 30.300 0.002 0.000 0.910 83 R HN 0.572 nan 8.270 nan 0.000 0.440 84 L N 0.025 121.249 121.223 0.001 0.000 1.915 84 L HA -0.313 4.027 4.340 -0.000 0.000 0.225 84 L C 2.514 179.384 176.870 0.000 0.000 1.084 84 L CA 2.328 57.168 54.840 0.000 0.000 0.788 84 L CB -0.555 41.504 42.059 -0.000 0.000 0.892 84 L HN 0.470 nan 8.230 nan 0.000 0.434 85 M N -0.861 118.740 119.600 0.001 0.000 2.103 85 M HA -0.350 4.130 4.480 -0.000 0.000 0.255 85 M C 2.312 178.612 176.300 0.001 0.000 1.074 85 M CA 2.473 57.774 55.300 0.001 0.000 1.090 85 M CB -1.169 31.432 32.600 0.001 0.000 1.325 85 M HN 0.242 nan 8.290 nan 0.000 0.403 86 R N 1.037 121.537 120.500 0.001 0.000 2.136 86 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 86 R C 2.145 178.445 176.300 0.001 0.000 1.131 86 R CA 2.759 58.859 56.100 0.001 0.000 0.937 86 R CB -0.299 30.001 30.300 0.002 0.000 0.863 86 R HN 0.542 nan 8.270 nan 0.000 0.435 87 K N -0.305 120.095 120.400 0.001 0.000 2.009 87 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 87 K C 2.134 178.734 176.600 0.000 0.000 1.049 87 K CA 2.039 58.327 56.287 0.001 0.000 0.929 87 K CB -0.296 32.205 32.500 0.000 0.000 0.714 87 K HN 0.072 nan 8.250 nan 0.000 0.440 88 V N 1.406 121.320 119.914 0.000 0.000 2.231 88 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 88 V C 2.317 178.412 176.094 0.000 0.000 1.054 88 V CA 1.697 63.997 62.300 0.000 0.000 1.015 88 V CB -0.656 31.167 31.823 -0.000 0.000 0.638 88 V HN 0.328 nan 8.190 nan 0.000 0.444 89 R N 0.240 120.741 120.500 0.000 0.000 2.326 89 R HA -0.365 3.975 4.340 -0.000 0.000 0.216 89 R C 2.627 178.928 176.300 0.000 0.000 1.064 89 R CA 2.914 59.015 56.100 0.000 0.000 0.827 89 R CB -0.866 29.434 30.300 0.001 0.000 0.809 89 R HN 0.837 nan 8.270 nan 0.000 0.430 90 Q N 0.467 120.267 119.800 0.000 0.000 2.224 90 Q HA -0.241 4.099 4.340 -0.000 0.000 0.213 90 Q C 2.091 178.091 176.000 0.000 0.000 0.998 90 Q CA 2.400 58.203 55.803 0.000 0.000 0.895 90 Q CB -0.750 27.989 28.738 0.001 0.000 0.926 90 Q HN 0.498 nan 8.270 nan 0.000 0.417 91 L N 0.224 121.447 121.223 0.000 0.000 2.129 91 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 91 L C 2.131 179.001 176.870 0.000 0.000 1.087 91 L CA 0.908 55.748 54.840 0.000 0.000 0.757 91 L CB -0.336 41.724 42.059 0.000 0.000 0.896 91 L HN 0.387 nan 8.230 nan 0.000 0.434 92 L N -0.308 120.915 121.223 0.000 0.000 2.650 92 L HA -0.024 4.316 4.340 -0.000 0.000 0.235 92 L C 0.591 177.461 176.870 0.000 0.000 1.149 92 L CA 0.003 54.843 54.840 0.000 0.000 0.887 92 L CB -0.409 41.650 42.059 0.000 0.000 1.021 92 L HN 0.175 nan 8.230 nan 0.000 0.441 93 E N 1.393 121.593 120.200 0.000 0.000 2.323 93 E HA 0.138 4.488 4.350 -0.000 0.000 0.313 93 E C 0.858 177.458 176.600 0.000 0.000 1.236 93 E CA 0.103 56.503 56.400 0.000 0.000 1.333 93 E CB 0.371 30.072 29.700 0.000 0.000 1.138 93 E HN 0.307 nan 8.360 nan 0.000 0.492 94 A N -0.321 122.499 122.820 0.000 0.000 2.733 94 A HA 0.601 4.921 4.320 -0.000 0.000 0.232 94 A C 1.126 178.710 177.584 -0.000 0.000 1.251 94 A CA 0.529 52.566 52.037 -0.000 0.000 1.015 94 A CB 0.663 19.663 19.000 -0.000 0.000 1.291 94 A HN 0.367 nan 8.150 nan 0.000 0.595 95 A N -2.380 120.440 122.820 -0.000 0.000 3.042 95 A HA 0.355 4.675 4.320 -0.000 0.000 0.205 95 A C 2.231 179.815 177.584 -0.000 0.000 2.174 95 A CA 1.153 53.190 52.037 -0.000 0.000 1.926 95 A CB -1.795 17.205 19.000 -0.000 0.000 0.286 95 A HN 2.245 nan 8.150 nan 0.000 0.551 96 G N 0.538 109.338 108.800 -0.000 0.000 2.651 96 G HA2 0.279 4.239 3.960 -0.000 0.000 0.387 96 G HA3 0.279 4.239 3.960 -0.000 0.000 0.387 96 G C 0.970 175.870 174.900 -0.000 0.000 1.291 96 G CA 2.797 47.897 45.100 -0.000 0.000 0.958 96 G HN 2.817 nan 8.290 nan 0.000 0.549 97 A N -2.430 120.390 122.820 0.000 0.000 3.033 97 A HA 0.235 4.555 4.320 -0.000 0.000 0.262 97 A C -1.399 176.185 177.584 -0.000 0.000 1.301 97 A CA 0.735 52.772 52.037 0.000 0.000 0.727 97 A CB -1.972 17.028 19.000 -0.000 0.000 1.094 97 A HN 1.543 nan 8.150 nan 0.000 0.374 98 P HA 0.204 nan 4.420 nan 0.000 0.257 98 P C 0.989 178.289 177.300 -0.000 0.000 1.189 98 P CA 0.276 63.376 63.100 0.000 0.000 0.780 98 P CB 0.521 32.221 31.700 0.000 0.000 0.772 99 L N 4.203 125.426 121.223 -0.000 0.000 2.035 99 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 99 L C 2.617 179.487 176.870 -0.000 0.000 1.173 99 L CA 0.366 55.206 54.840 -0.000 0.000 0.852 99 L CB -0.768 41.291 42.059 -0.000 0.000 0.946 99 L HN 0.168 nan 8.230 nan 0.000 0.483 100 I N 0.044 120.614 120.570 -0.000 0.000 2.367 100 I HA -0.319 3.851 4.170 -0.000 0.000 0.256 100 I C 2.005 178.122 176.117 -0.000 0.000 1.132 100 I CA 1.186 62.486 61.300 -0.000 0.000 1.397 100 I CB -1.272 36.728 38.000 -0.000 0.000 1.074 100 I HN 0.712 nan 8.210 nan 0.000 0.435 101 G N 0.522 109.322 108.800 -0.000 0.000 3.284 101 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.351 101 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.351 101 G C 1.140 176.040 174.900 0.000 0.000 1.232 101 G CA 1.198 46.298 45.100 0.000 0.000 1.001 101 G HN 0.931 nan 8.290 nan 0.000 0.639 102 G N -0.005 108.795 108.800 0.000 0.000 2.868 102 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.368 102 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.368 102 G C 2.608 177.508 174.900 0.000 0.000 1.209 102 G CA 2.956 48.056 45.100 0.000 0.000 1.065 102 G HN 2.424 nan 8.290 nan 0.000 0.679 103 G N 1.095 109.896 108.800 0.000 0.000 2.875 103 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.227 103 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.227 103 G C 0.967 175.868 174.900 0.001 0.000 1.259 103 G CA 1.277 46.377 45.100 0.000 0.000 0.780 103 G HN 1.108 nan 8.290 nan 0.000 0.685 104 L N 2.001 123.224 121.223 0.001 0.000 2.369 104 L HA 0.301 4.641 4.340 -0.000 0.000 0.279 104 L C 0.900 177.771 176.870 0.001 0.000 1.108 104 L CA -0.604 54.236 54.840 0.001 0.000 0.852 104 L CB 1.119 43.178 42.059 0.001 0.000 1.169 104 L HN 0.432 nan 8.230 nan 0.000 0.452 105 S N 2.682 118.383 115.700 0.001 0.000 2.634 105 S HA 0.818 5.288 4.470 -0.000 0.000 0.261 105 S C -0.001 174.600 174.600 0.001 0.000 1.271 105 S CA -0.443 57.757 58.200 0.001 0.000 0.985 105 S CB 1.969 65.170 63.200 0.001 0.000 0.968 105 S HN 0.716 nan 8.310 nan 0.000 0.568 106 A N 0.000 122.820 122.820 0.001 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 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486