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 2pyo_1_F DATA FIRST_RESID 15 DATA SEQUENCE AKRHRKVLRD NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN DATA SEQUENCE VIRDAVTYTE HAKRKTVTAM DVVYALKRQG RTLYGFGG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.579 177.584 -0.009 0.000 1.274 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.005 19.000 0.009 0.000 0.831 16 K N 0.918 121.305 120.400 -0.021 0.000 2.442 16 K HA -0.105 4.215 4.320 -0.000 0.000 0.199 16 K C 0.759 177.317 176.600 -0.071 0.000 1.044 16 K CA 0.821 57.086 56.287 -0.037 0.000 0.941 16 K CB -0.026 32.451 32.500 -0.038 0.000 0.759 16 K HN 0.679 nan 8.250 nan 0.000 0.472 17 R N 0.624 121.071 120.500 -0.088 0.000 2.637 17 R HA 0.086 4.426 4.340 -0.000 0.000 0.269 17 R C -0.022 176.190 176.300 -0.148 0.000 1.089 17 R CA -0.604 55.367 56.100 -0.214 0.000 1.177 17 R CB 0.164 30.338 30.300 -0.211 0.000 1.091 17 R HN 0.228 nan 8.270 nan 0.000 0.540 18 H N 0.427 119.498 119.070 0.002 0.000 2.315 18 H HA -0.211 4.345 4.556 0.000 0.000 0.324 18 H C 0.265 175.594 175.328 0.003 0.000 0.996 18 H CA 0.621 56.671 56.048 0.002 0.000 1.090 18 H CB -1.208 28.555 29.762 0.002 0.000 1.580 18 H HN 0.460 nan 8.280 nan 0.000 0.374 19 R N 1.477 121.993 120.500 0.026 0.000 2.587 19 R HA -0.058 4.282 4.340 -0.000 0.000 0.268 19 R C -0.042 176.283 176.300 0.043 0.000 0.978 19 R CA 0.182 56.294 56.100 0.020 0.000 1.097 19 R CB 0.523 30.823 30.300 0.000 0.000 0.917 19 R HN 0.165 nan 8.270 nan 0.000 0.414 20 K N 2.123 122.543 120.400 0.033 0.000 2.524 20 K HA 0.016 4.336 4.320 -0.000 0.000 0.279 20 K C -0.599 176.019 176.600 0.030 0.000 0.993 20 K CA 0.015 56.321 56.287 0.032 0.000 1.030 20 K CB 0.739 33.253 32.500 0.023 0.000 0.891 20 K HN 0.276 nan 8.250 nan 0.000 0.488 21 V N 5.070 125.002 119.914 0.031 0.000 2.498 21 V HA 0.165 4.285 4.120 -0.000 0.000 0.279 21 V C 0.117 176.222 176.094 0.019 0.000 1.048 21 V CA -0.643 61.672 62.300 0.026 0.000 0.967 21 V CB 0.680 32.519 31.823 0.026 0.000 0.988 21 V HN 0.534 nan 8.190 nan 0.000 0.473 22 L N 7.493 128.726 121.223 0.017 0.000 2.257 22 L HA 0.666 5.006 4.340 -0.000 0.000 0.290 22 L C 0.248 177.126 176.870 0.013 0.000 1.044 22 L CA -0.204 54.644 54.840 0.014 0.000 0.810 22 L CB 0.559 42.626 42.059 0.013 0.000 1.193 22 L HN 0.764 nan 8.230 nan 0.000 0.425 23 R N 1.312 121.819 120.500 0.012 0.000 2.604 23 R HA 0.370 4.710 4.340 -0.000 0.000 0.270 23 R C -0.811 175.495 176.300 0.011 0.000 1.052 23 R CA -0.873 55.233 56.100 0.011 0.000 0.902 23 R CB 1.316 31.622 30.300 0.010 0.000 1.233 23 R HN 0.407 nan 8.270 nan 0.000 0.455 24 D N 0.441 120.848 120.400 0.012 0.000 3.041 24 D HA -0.156 4.484 4.640 -0.000 0.000 0.220 24 D C 0.041 176.349 176.300 0.013 0.000 1.157 24 D CA 1.266 55.273 54.000 0.012 0.000 0.876 24 D CB -0.612 40.194 40.800 0.010 0.000 1.107 24 D HN 0.744 nan 8.370 nan 0.000 0.422 25 N N -0.162 118.546 118.700 0.014 0.000 2.381 25 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 25 N C 1.855 177.376 175.510 0.019 0.000 1.025 25 N CA 0.708 53.767 53.050 0.016 0.000 0.888 25 N CB -0.008 38.488 38.487 0.016 0.000 0.965 25 N HN 0.410 nan 8.380 nan 0.000 0.438 26 I N 1.880 122.463 120.570 0.022 0.000 2.657 26 I HA -0.187 3.983 4.170 -0.000 0.000 0.261 26 I C 1.676 177.809 176.117 0.026 0.000 1.212 26 I CA 1.176 62.492 61.300 0.027 0.000 1.453 26 I CB -0.127 37.890 38.000 0.029 0.000 1.092 26 I HN 0.011 nan 8.210 nan 0.000 0.452 27 Q N -0.223 119.589 119.800 0.020 0.000 2.444 27 Q HA 0.154 4.494 4.340 -0.000 0.000 0.206 27 Q C 2.017 178.024 176.000 0.012 0.000 0.948 27 Q CA 0.772 56.585 55.803 0.017 0.000 0.946 27 Q CB -0.061 28.684 28.738 0.011 0.000 1.027 27 Q HN 0.600 nan 8.270 nan 0.000 0.513 28 G N 0.628 109.437 108.800 0.015 0.000 2.464 28 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 28 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 28 G C 0.856 175.765 174.900 0.015 0.000 1.138 28 G CA -0.110 44.998 45.100 0.013 0.000 0.793 28 G HN 0.196 nan 8.290 nan 0.000 0.539 29 I N 3.665 124.249 120.570 0.023 0.000 2.357 29 I HA 0.112 4.282 4.170 -0.000 0.000 0.300 29 I C 1.222 177.358 176.117 0.030 0.000 1.159 29 I CA -0.394 60.924 61.300 0.030 0.000 1.339 29 I CB -1.182 36.841 38.000 0.039 0.000 1.458 29 I HN 0.022 nan 8.210 nan 0.000 0.577 30 T N 1.952 116.515 114.554 0.016 0.000 2.788 30 T HA 0.147 4.497 4.350 -0.000 0.000 0.287 30 T C 1.264 175.959 174.700 -0.007 0.000 1.007 30 T CA -0.505 61.591 62.100 -0.007 0.000 1.005 30 T CB 1.733 70.587 68.868 -0.023 0.000 1.012 30 T HN 0.620 nan 8.240 nan 0.000 0.530 31 K N 0.702 121.038 120.400 -0.106 0.000 2.057 31 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 31 K C -0.827 175.727 176.600 -0.076 0.000 1.049 31 K CA 1.214 57.343 56.287 -0.264 0.000 0.931 31 K CB -1.198 30.951 32.500 -0.585 0.000 0.714 31 K HN 0.438 nan 8.250 nan 0.000 0.440 32 P HA -0.084 nan 4.420 nan 0.000 0.217 32 P C 0.790 178.106 177.300 0.027 0.000 1.150 32 P CA 1.606 64.700 63.100 -0.010 0.000 0.832 32 P CB 0.019 31.707 31.700 -0.021 0.000 0.787 33 A N -0.618 122.218 122.820 0.028 0.000 1.897 33 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 33 A C 2.162 179.782 177.584 0.059 0.000 1.181 33 A CA 1.213 53.272 52.037 0.036 0.000 0.620 33 A CB -1.521 17.496 19.000 0.028 0.000 0.821 33 A HN 0.094 nan 8.150 nan 0.000 0.443 34 I N -0.979 119.653 120.570 0.103 0.000 2.315 34 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 34 I C 2.682 178.872 176.117 0.122 0.000 1.117 34 I CA 1.480 62.855 61.300 0.125 0.000 1.404 34 I CB -0.351 37.789 38.000 0.234 0.000 1.071 34 I HN 0.365 nan 8.210 nan 0.000 0.419 35 R N 1.315 121.920 120.500 0.175 0.000 2.091 35 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 35 R C 2.486 178.824 176.300 0.064 0.000 1.136 35 R CA 1.490 57.672 56.100 0.137 0.000 0.959 35 R CB -0.087 30.296 30.300 0.138 0.000 0.856 35 R HN 0.293 nan 8.270 nan 0.000 0.437 36 R N 0.172 120.701 120.500 0.049 0.000 2.073 36 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 36 R C 2.447 178.756 176.300 0.016 0.000 1.134 36 R CA 1.597 57.714 56.100 0.027 0.000 0.952 36 R CB -0.439 29.874 30.300 0.022 0.000 0.850 36 R HN 0.254 nan 8.270 nan 0.000 0.433 37 L N 0.228 121.460 121.223 0.014 0.000 2.046 37 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 37 L C 2.722 179.586 176.870 -0.010 0.000 1.077 37 L CA 1.349 56.187 54.840 -0.003 0.000 0.747 37 L CB -0.615 41.438 42.059 -0.010 0.000 0.896 37 L HN 0.245 nan 8.230 nan 0.000 0.432 38 A N -0.298 122.519 122.820 -0.006 0.000 1.933 38 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 38 A C 2.415 179.993 177.584 -0.011 0.000 1.175 38 A CA 1.271 53.298 52.037 -0.018 0.000 0.628 38 A CB -0.376 18.610 19.000 -0.022 0.000 0.814 38 A HN 0.249 nan 8.150 nan 0.000 0.444 39 R N -0.586 119.915 120.500 0.001 0.000 2.073 39 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 39 R C 2.334 178.632 176.300 -0.003 0.000 1.134 39 R CA 1.601 57.702 56.100 0.002 0.000 0.952 39 R CB -0.690 29.616 30.300 0.009 0.000 0.850 39 R HN 0.674 nan 8.270 nan 0.000 0.433 40 R N 0.419 120.916 120.500 -0.004 0.000 2.159 40 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 40 R C 1.800 178.093 176.300 -0.013 0.000 1.131 40 R CA 1.581 57.677 56.100 -0.007 0.000 0.982 40 R CB -0.368 29.927 30.300 -0.007 0.000 0.868 40 R HN 0.277 nan 8.270 nan 0.000 0.453 41 G N -1.285 107.504 108.800 -0.017 0.000 2.985 41 G HA2 0.160 4.120 3.960 -0.000 0.000 0.209 41 G HA3 0.160 4.120 3.960 -0.000 0.000 0.209 41 G C 0.774 175.662 174.900 -0.019 0.000 1.165 41 G CA 0.267 45.353 45.100 -0.022 0.000 0.776 41 G HN 0.527 nan 8.290 nan 0.000 0.541 42 G N -1.085 107.707 108.800 -0.014 0.000 2.136 42 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 42 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 42 G C 0.178 175.070 174.900 -0.013 0.000 0.989 42 G CA 0.077 45.170 45.100 -0.012 0.000 0.682 42 G HN 0.673 nan 8.290 nan 0.000 0.522 43 V N 0.881 120.786 119.914 -0.015 0.000 2.461 43 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 43 V C 1.552 177.641 176.094 -0.009 0.000 1.047 43 V CA 0.816 63.106 62.300 -0.017 0.000 0.955 43 V CB 1.541 33.348 31.823 -0.027 0.000 0.988 43 V HN 0.409 nan 8.190 nan 0.000 0.471 44 K N 4.164 124.559 120.400 -0.008 0.000 2.128 44 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 44 K C 0.980 177.581 176.600 0.002 0.000 1.050 44 K CA 0.483 56.769 56.287 -0.002 0.000 0.966 44 K CB 0.356 32.854 32.500 -0.003 0.000 0.759 44 K HN 0.566 nan 8.250 nan 0.000 0.454 45 R N 0.761 121.259 120.500 -0.004 0.000 2.575 45 R HA 0.413 4.753 4.340 -0.000 0.000 0.293 45 R C -1.467 174.825 176.300 -0.014 0.000 0.983 45 R CA -0.465 55.635 56.100 -0.000 0.000 0.887 45 R CB 1.346 31.645 30.300 -0.000 0.000 1.184 45 R HN 0.045 nan 8.270 nan 0.000 0.445 46 I N 2.608 123.174 120.570 -0.006 0.000 2.382 46 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 46 I C 0.245 176.341 176.117 -0.037 0.000 1.002 46 I CA -0.700 60.571 61.300 -0.048 0.000 1.135 46 I CB 1.917 39.879 38.000 -0.062 0.000 1.288 46 I HN 0.540 nan 8.210 nan 0.000 0.448 47 S N 4.019 119.677 115.700 -0.069 0.000 2.568 47 S HA 0.114 4.585 4.470 -0.000 0.000 0.282 47 S C 1.547 176.130 174.600 -0.028 0.000 1.338 47 S CA 0.287 58.464 58.200 -0.038 0.000 1.045 47 S CB 1.208 64.379 63.200 -0.049 0.000 0.873 47 S HN 0.855 nan 8.310 nan 0.000 0.516 48 G N 3.322 112.158 108.800 0.060 0.000 2.462 48 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.220 48 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.220 48 G C 1.089 176.073 174.900 0.140 0.000 1.121 48 G CA 0.713 45.908 45.100 0.158 0.000 0.758 48 G HN 0.738 nan 8.290 nan 0.000 0.559 49 L N 0.603 121.843 121.223 0.028 0.000 2.591 49 L HA 0.179 4.519 4.340 -0.000 0.000 0.228 49 L C 2.244 179.075 176.870 -0.066 0.000 1.133 49 L CA -0.391 54.456 54.840 0.013 0.000 0.880 49 L CB -0.097 41.962 42.059 0.001 0.000 1.033 49 L HN 0.101 nan 8.230 nan 0.000 0.450 50 I N -0.395 120.042 120.570 -0.222 0.000 2.394 50 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 50 I C 2.380 178.290 176.117 -0.344 0.000 1.136 50 I CA 1.744 62.844 61.300 -0.333 0.000 1.425 50 I CB -0.733 36.982 38.000 -0.475 0.000 1.079 50 I HN 0.256 nan 8.210 nan 0.000 0.425 51 Y N 1.147 121.446 120.300 -0.003 0.000 2.097 51 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 51 Y C 2.660 178.559 175.900 -0.000 0.000 1.152 51 Y CA 1.144 59.242 58.100 -0.002 0.000 1.136 51 Y CB -0.507 37.952 38.460 -0.002 0.000 0.975 51 Y HN 0.108 nan 8.280 nan 0.000 0.498 52 E N 0.262 120.542 120.200 0.133 0.000 2.106 52 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 52 E C 2.057 178.679 176.600 0.036 0.000 0.984 52 E CA 1.067 57.513 56.400 0.077 0.000 0.806 52 E CB -0.180 29.558 29.700 0.063 0.000 0.750 52 E HN 0.470 nan 8.360 nan 0.000 0.458 53 E N 0.286 120.491 120.200 0.008 0.000 2.077 53 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 53 E C 1.942 178.537 176.600 -0.008 0.000 0.989 53 E CA 1.805 58.200 56.400 -0.009 0.000 0.800 53 E CB -0.193 29.487 29.700 -0.034 0.000 0.746 53 E HN 0.087 nan 8.360 nan 0.000 0.452 54 T N 0.381 114.924 114.554 -0.018 0.000 2.708 54 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 54 T C 1.801 176.510 174.700 0.015 0.000 1.037 54 T CA 1.459 63.551 62.100 -0.013 0.000 1.146 54 T CB -0.225 68.630 68.868 -0.022 0.000 0.865 54 T HN 0.186 nan 8.240 nan 0.000 0.435 55 R N 0.495 121.017 120.500 0.037 0.000 2.091 55 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 55 R C 2.860 179.183 176.300 0.038 0.000 1.136 55 R CA 1.425 57.551 56.100 0.043 0.000 0.959 55 R CB -0.813 29.518 30.300 0.051 0.000 0.856 55 R HN 0.451 nan 8.270 nan 0.000 0.437 56 G N 0.510 109.329 108.800 0.032 0.000 2.421 56 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 56 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 56 G C 1.493 176.416 174.900 0.038 0.000 1.171 56 G CA 0.680 45.799 45.100 0.031 0.000 0.775 56 G HN 0.133 nan 8.290 nan 0.000 0.543 57 V N 0.742 120.674 119.914 0.031 0.000 2.295 57 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 57 V C 2.697 178.833 176.094 0.070 0.000 1.049 57 V CA 1.691 64.014 62.300 0.039 0.000 1.024 57 V CB -0.426 31.403 31.823 0.010 0.000 0.648 57 V HN 0.366 nan 8.190 nan 0.000 0.447 58 L N 0.576 121.832 121.223 0.054 0.000 2.046 58 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 58 L C 2.413 179.367 176.870 0.141 0.000 1.077 58 L CA 2.358 57.250 54.840 0.087 0.000 0.747 58 L CB -0.826 41.263 42.059 0.050 0.000 0.896 58 L HN 0.306 nan 8.230 nan 0.000 0.432 59 K N -1.127 119.327 120.400 0.091 0.000 2.057 59 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 59 K C 1.920 178.566 176.600 0.076 0.000 1.049 59 K CA 1.868 58.200 56.287 0.075 0.000 0.931 59 K CB -0.202 32.327 32.500 0.049 0.000 0.714 59 K HN 0.275 nan 8.250 nan 0.000 0.440 60 V N 1.053 121.016 119.914 0.082 0.000 2.295 60 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 60 V C 2.038 178.181 176.094 0.082 0.000 1.049 60 V CA 1.981 64.322 62.300 0.067 0.000 1.024 60 V CB -0.593 31.270 31.823 0.067 0.000 0.648 60 V HN 0.364 nan 8.190 nan 0.000 0.447 61 F N 0.321 120.270 119.950 -0.001 0.000 2.043 61 F HA -0.238 4.289 4.527 0.000 0.000 0.297 61 F C 2.127 177.926 175.800 -0.001 0.000 1.121 61 F CA 1.925 59.925 58.000 -0.002 0.000 1.199 61 F CB -0.393 38.605 39.000 -0.003 0.000 0.968 61 F HN 0.014 nan 8.300 nan 0.000 0.478 62 L N -0.026 121.254 121.223 0.094 0.000 2.079 62 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 62 L C 2.392 179.210 176.870 -0.088 0.000 1.081 62 L CA 1.831 56.659 54.840 -0.021 0.000 0.752 62 L CB -0.754 41.351 42.059 0.076 0.000 0.896 62 L HN 0.259 nan 8.230 nan 0.000 0.433 63 E N -0.229 119.941 120.200 -0.050 0.000 2.077 63 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 63 E C 1.920 178.468 176.600 -0.086 0.000 0.989 63 E CA 1.153 57.524 56.400 -0.050 0.000 0.800 63 E CB -0.093 29.593 29.700 -0.023 0.000 0.746 63 E HN 0.449 nan 8.360 nan 0.000 0.452 64 N N 0.339 118.966 118.700 -0.123 0.000 2.120 64 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 64 N C 1.885 177.290 175.510 -0.175 0.000 1.024 64 N CA 0.888 53.855 53.050 -0.140 0.000 0.852 64 N CB -0.333 38.064 38.487 -0.149 0.000 1.003 64 N HN 0.001 nan 8.380 nan 0.000 0.424 65 V N 1.446 121.191 119.914 -0.282 0.000 2.283 65 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 65 V C 2.221 178.242 176.094 -0.121 0.000 1.039 65 V CA 1.091 63.242 62.300 -0.248 0.000 1.016 65 V CB -0.403 31.182 31.823 -0.397 0.000 0.650 65 V HN 0.212 nan 8.190 nan 0.000 0.449 66 I N -0.099 120.407 120.570 -0.106 0.000 2.286 66 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 66 I C 2.748 178.845 176.117 -0.035 0.000 1.115 66 I CA 1.701 62.971 61.300 -0.051 0.000 1.392 66 I CB -0.504 37.473 38.000 -0.038 0.000 1.065 66 I HN 0.263 nan 8.210 nan 0.000 0.418 67 R N 1.230 121.700 120.500 -0.050 0.000 2.080 67 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 67 R C 1.825 178.094 176.300 -0.052 0.000 1.137 67 R CA 2.396 58.468 56.100 -0.046 0.000 0.943 67 R CB -0.241 30.026 30.300 -0.054 0.000 0.846 67 R HN 0.274 nan 8.270 nan 0.000 0.431 68 D N 0.178 120.544 120.400 -0.057 0.000 2.117 68 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 68 D C 1.769 178.083 176.300 0.024 0.000 0.987 68 D CA 1.523 55.481 54.000 -0.070 0.000 0.829 68 D CB -0.320 40.465 40.800 -0.025 0.000 0.961 68 D HN 0.410 nan 8.370 nan 0.000 0.460 69 A N 0.502 123.381 122.820 0.099 0.000 1.883 69 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 69 A C 2.483 180.153 177.584 0.143 0.000 1.186 69 A CA 1.388 53.537 52.037 0.187 0.000 0.624 69 A CB -0.848 18.204 19.000 0.086 0.000 0.822 69 A HN 0.152 nan 8.150 nan 0.000 0.444 70 V N -0.172 119.776 119.914 0.056 0.000 2.407 70 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 70 V C 2.706 178.818 176.094 0.030 0.000 1.055 70 V CA 2.411 64.736 62.300 0.041 0.000 1.049 70 V CB -1.232 30.598 31.823 0.012 0.000 0.662 70 V HN 0.622 nan 8.190 nan 0.000 0.455 71 T N -1.067 113.469 114.554 -0.031 0.000 2.788 71 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 71 T C 1.716 176.382 174.700 -0.057 0.000 1.044 71 T CA 1.764 63.811 62.100 -0.088 0.000 1.139 71 T CB -0.359 68.385 68.868 -0.207 0.000 0.867 71 T HN 0.523 nan 8.240 nan 0.000 0.454 72 Y N 1.502 121.833 120.300 0.053 0.000 2.200 72 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 72 Y C 3.054 179.021 175.900 0.112 0.000 1.137 72 Y CA 1.119 59.268 58.100 0.081 0.000 1.163 72 Y CB -0.705 37.818 38.460 0.105 0.000 0.988 72 Y HN 0.159 nan 8.280 nan 0.000 0.518 73 T N -0.122 114.576 114.554 0.239 0.000 2.652 73 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 73 T C 1.590 176.361 174.700 0.119 0.000 1.039 73 T CA 1.820 64.012 62.100 0.154 0.000 1.153 73 T CB -0.350 68.579 68.868 0.101 0.000 0.863 73 T HN 0.408 nan 8.240 nan 0.000 0.428 74 E N -0.076 120.179 120.200 0.092 0.000 2.118 74 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 74 E C 2.121 178.764 176.600 0.072 0.000 0.992 74 E CA 1.252 57.688 56.400 0.060 0.000 0.804 74 E CB -0.236 29.486 29.700 0.037 0.000 0.741 74 E HN 0.613 nan 8.360 nan 0.000 0.458 75 H N 0.302 119.389 119.070 0.028 0.000 2.421 75 H HA -0.024 4.532 4.556 0.000 0.000 0.298 75 H C 1.577 176.931 175.328 0.043 0.000 1.087 75 H CA 1.534 57.599 56.048 0.028 0.000 1.330 75 H CB 0.061 29.844 29.762 0.034 0.000 1.388 75 H HN 0.127 nan 8.280 nan 0.000 0.526 76 A N 0.252 123.140 122.820 0.112 0.000 2.259 76 A HA 0.096 4.416 4.320 -0.000 0.000 0.208 76 A C 0.538 178.123 177.584 0.002 0.000 1.201 76 A CA 0.288 52.361 52.037 0.060 0.000 0.824 76 A CB -0.245 18.831 19.000 0.127 0.000 0.838 76 A HN 0.516 nan 8.150 nan 0.000 0.485 77 K N -0.563 119.825 120.400 -0.020 0.000 3.150 77 K HA -0.180 4.140 4.320 -0.000 0.000 0.267 77 K C -0.351 176.252 176.600 0.004 0.000 1.028 77 K CA 0.848 57.123 56.287 -0.020 0.000 0.753 77 K CB -1.221 31.254 32.500 -0.042 0.000 1.288 77 K HN 0.660 nan 8.250 nan 0.000 0.473 78 R N -0.100 120.414 120.500 0.023 0.000 2.919 78 R HA 0.366 4.706 4.340 -0.000 0.000 0.260 78 R C 0.809 177.124 176.300 0.026 0.000 1.067 78 R CA -0.896 55.221 56.100 0.027 0.000 1.003 78 R CB 1.063 31.388 30.300 0.041 0.000 1.192 78 R HN -0.003 nan 8.270 nan 0.000 0.488 79 K N -0.070 120.343 120.400 0.022 0.000 2.380 79 K HA 0.154 4.474 4.320 -0.000 0.000 0.198 79 K C -0.328 176.284 176.600 0.020 0.000 1.070 79 K CA 0.439 56.737 56.287 0.018 0.000 1.040 79 K CB 1.196 33.703 32.500 0.012 0.000 0.903 79 K HN 0.442 nan 8.250 nan 0.000 0.549 80 T N 1.762 116.330 114.554 0.024 0.000 2.749 80 T HA 0.239 4.589 4.350 -0.000 0.000 0.287 80 T C -0.190 174.529 174.700 0.031 0.000 0.970 80 T CA -0.484 61.630 62.100 0.024 0.000 0.980 80 T CB 2.098 70.978 68.868 0.021 0.000 0.924 80 T HN -0.251 nan 8.240 nan 0.000 0.456 81 V N 5.256 125.186 119.914 0.026 0.000 2.470 81 V HA 0.268 4.388 4.120 -0.000 0.000 0.276 81 V C 1.179 177.282 176.094 0.015 0.000 1.040 81 V CA -0.539 61.778 62.300 0.028 0.000 1.008 81 V CB 0.251 32.086 31.823 0.020 0.000 0.990 81 V HN 1.083 nan 8.190 nan 0.000 0.477 82 T N 2.421 116.985 114.554 0.017 0.000 2.918 82 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 82 T C 1.312 175.986 174.700 -0.044 0.000 1.001 82 T CA -0.077 62.021 62.100 -0.005 0.000 1.041 82 T CB 1.800 70.669 68.868 0.002 0.000 1.028 82 T HN 0.663 nan 8.240 nan 0.000 0.511 83 A N 1.633 124.423 122.820 -0.051 0.000 1.940 83 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 83 A C 2.335 179.818 177.584 -0.168 0.000 1.176 83 A CA 1.339 53.322 52.037 -0.090 0.000 0.631 83 A CB -0.882 18.122 19.000 0.007 0.000 0.814 83 A HN 0.762 nan 8.150 nan 0.000 0.446 84 M N 0.184 119.658 119.600 -0.210 0.000 2.117 84 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 84 M C 1.526 177.492 176.300 -0.556 0.000 1.065 84 M CA 1.419 56.414 55.300 -0.508 0.000 1.114 84 M CB -1.560 30.762 32.600 -0.464 0.000 1.361 84 M HN 0.386 nan 8.290 nan 0.000 0.408 85 D N -0.007 120.285 120.400 -0.180 0.000 2.116 85 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 85 D C 2.250 178.532 176.300 -0.030 0.000 0.998 85 D CA 1.301 55.300 54.000 -0.002 0.000 0.836 85 D CB -0.402 40.457 40.800 0.098 0.000 0.951 85 D HN 0.181 nan 8.370 nan 0.000 0.449 86 V N 0.892 120.758 119.914 -0.081 0.000 2.261 86 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 86 V C 2.743 178.772 176.094 -0.109 0.000 1.047 86 V CA 1.098 63.349 62.300 -0.081 0.000 1.015 86 V CB -0.533 31.212 31.823 -0.131 0.000 0.642 86 V HN 0.048 nan 8.190 nan 0.000 0.446 87 V N -0.955 118.841 119.914 -0.197 0.000 2.392 87 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 87 V C 2.123 178.144 176.094 -0.122 0.000 1.059 87 V CA 2.231 64.425 62.300 -0.176 0.000 1.051 87 V CB -0.887 30.789 31.823 -0.246 0.000 0.658 87 V HN 0.589 nan 8.190 nan 0.000 0.455 88 Y N -0.105 120.113 120.300 -0.137 0.000 2.314 88 Y HA -0.072 4.478 4.550 -0.000 0.000 0.293 88 Y C 2.521 178.366 175.900 -0.092 0.000 1.129 88 Y CA 0.581 58.529 58.100 -0.253 0.000 1.201 88 Y CB -0.298 37.733 38.460 -0.715 0.000 0.999 88 Y HN 0.239 nan 8.280 nan 0.000 0.541 89 A N 0.392 123.307 122.820 0.158 0.000 1.873 89 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 89 A C 2.128 179.771 177.584 0.098 0.000 1.186 89 A CA 1.239 53.413 52.037 0.228 0.000 0.616 89 A CB -0.992 18.105 19.000 0.161 0.000 0.823 89 A HN 0.443 nan 8.150 nan 0.000 0.442 90 L N -0.491 120.756 121.223 0.040 0.000 2.046 90 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 90 L C 2.640 179.545 176.870 0.058 0.000 1.077 90 L CA 1.976 56.832 54.840 0.027 0.000 0.747 90 L CB -0.399 41.678 42.059 0.029 0.000 0.896 90 L HN 0.466 nan 8.230 nan 0.000 0.432 91 K N 1.078 121.525 120.400 0.079 0.000 2.063 91 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 91 K C 2.132 178.782 176.600 0.083 0.000 1.048 91 K CA 1.661 58.000 56.287 0.088 0.000 0.928 91 K CB -0.036 32.533 32.500 0.115 0.000 0.713 91 K HN 0.343 nan 8.250 nan 0.000 0.442 92 R N -0.006 120.556 120.500 0.103 0.000 2.339 92 R HA -0.037 4.303 4.340 -0.000 0.000 0.199 92 R C 0.934 177.267 176.300 0.055 0.000 1.018 92 R CA 0.838 56.991 56.100 0.088 0.000 1.036 92 R CB 0.031 30.409 30.300 0.130 0.000 0.899 92 R HN 0.274 nan 8.270 nan 0.000 0.473 93 Q N 0.154 119.982 119.800 0.047 0.000 2.179 93 Q HA 0.181 4.521 4.340 -0.000 0.000 0.213 93 Q C 0.301 176.326 176.000 0.042 0.000 0.833 93 Q CA 0.239 56.058 55.803 0.027 0.000 0.990 93 Q CB 1.434 30.168 28.738 -0.007 0.000 1.132 93 Q HN 0.647 nan 8.270 nan 0.000 0.493 94 G N 2.000 110.827 108.800 0.045 0.000 2.162 94 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 94 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 94 G C 0.364 175.292 174.900 0.047 0.000 0.976 94 G CA -0.014 45.112 45.100 0.043 0.000 0.655 94 G HN 0.200 nan 8.290 nan 0.000 0.533 95 R N 1.150 121.687 120.500 0.062 0.000 3.585 95 R HA 0.244 4.584 4.340 -0.000 0.000 0.324 95 R C 0.331 176.661 176.300 0.049 0.000 1.372 95 R CA -0.084 56.059 56.100 0.072 0.000 1.291 95 R CB -0.417 29.970 30.300 0.145 0.000 1.470 95 R HN 0.277 nan 8.270 nan 0.000 0.633 96 T N 2.125 116.695 114.554 0.026 0.000 2.867 96 T HA -0.058 4.292 4.350 -0.000 0.000 0.290 96 T C 0.160 174.857 174.700 -0.004 0.000 1.025 96 T CA 0.569 62.683 62.100 0.025 0.000 1.146 96 T CB 0.257 69.128 68.868 0.005 0.000 1.024 96 T HN 0.171 nan 8.240 nan 0.000 0.519 97 L N 5.098 126.367 121.223 0.077 0.000 2.333 97 L HA 0.543 4.883 4.340 -0.000 0.000 0.280 97 L C -1.478 175.575 176.870 0.305 0.000 1.004 97 L CA -0.770 54.143 54.840 0.122 0.000 0.820 97 L CB 1.003 43.133 42.059 0.120 0.000 1.247 97 L HN 0.452 nan 8.230 nan 0.000 0.416 98 Y N 3.746 124.112 120.300 0.111 0.000 2.361 98 Y HA 0.652 5.202 4.550 0.000 0.000 0.332 98 Y C 1.182 177.137 175.900 0.091 0.000 1.101 98 Y CA -1.011 57.138 58.100 0.081 0.000 1.137 98 Y CB 1.924 40.408 38.460 0.040 0.000 1.207 98 Y HN 0.752 nan 8.280 nan 0.000 0.463 99 G N 1.424 110.318 108.800 0.155 0.000 2.205 99 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.180 99 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.180 99 G C -0.070 174.595 174.900 -0.391 0.000 1.004 99 G CA -0.321 44.707 45.100 -0.120 0.000 0.670 99 G HN 0.482 nan 8.290 nan 0.000 0.496 100 F N 1.134 121.085 119.950 0.002 0.000 2.817 100 F HA 0.545 5.072 4.527 -0.000 0.000 0.319 100 F C 1.190 176.955 175.800 -0.059 0.000 1.136 100 F CA 0.458 58.442 58.000 -0.027 0.000 1.177 100 F CB 1.438 40.421 39.000 -0.029 0.000 1.088 100 F HN 0.890 nan 8.300 nan 0.000 0.520 101 G N -0.393 108.443 108.800 0.059 0.000 2.440 101 G HA2 0.430 4.391 3.960 -0.000 0.000 0.684 101 G HA3 0.430 4.391 3.960 -0.000 0.000 0.684 101 G C -0.014 174.873 174.900 -0.022 0.000 1.309 101 G CA -0.345 44.754 45.100 -0.002 0.000 0.931 101 G HN 0.983 nan 8.290 nan 0.000 0.612 102 G N 0.000 108.782 108.800 -0.031 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925