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 1o8o_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEM DLILTLGGDG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVMMQES LKITPFAMLS RSAAGIRGST LIINMPGNPN AVAECMEALL DATA SEQUENCE PALKHALKQI KG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.866 174.900 -0.056 0.000 0.946 3 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 4 P HA 0.486 nan 4.420 nan 0.000 0.271 4 P C 0.261 177.491 177.300 -0.117 0.000 1.216 4 P CA -0.094 62.967 63.100 -0.065 0.000 0.771 4 P CB 2.018 33.694 31.700 -0.041 0.000 0.864 5 E N 1.775 121.866 120.200 -0.182 0.000 2.077 5 E HA -0.133 4.217 4.350 0.000 0.000 0.193 5 E C -0.361 175.896 176.600 -0.571 0.000 0.989 5 E CA 1.266 57.430 56.400 -0.394 0.000 0.800 5 E CB -0.124 29.274 29.700 -0.504 0.000 0.746 5 E HN 0.574 nan 8.360 nan 0.000 0.452 6 Y N 0.279 120.569 120.300 -0.017 0.000 2.328 6 Y HA 0.369 4.919 4.550 -0.000 0.000 0.336 6 Y C -0.323 175.555 175.900 -0.036 0.000 0.960 6 Y CA -1.175 56.912 58.100 -0.021 0.000 1.134 6 Y CB 1.629 40.080 38.460 -0.014 0.000 1.166 6 Y HN -0.314 nan 8.280 nan 0.000 0.464 7 K N 3.359 123.812 120.400 0.089 0.000 2.297 7 K HA 0.462 4.782 4.320 0.000 0.000 0.286 7 K C -0.943 175.648 176.600 -0.014 0.000 1.053 7 K CA -0.422 55.867 56.287 0.004 0.000 0.940 7 K CB 1.119 33.597 32.500 -0.038 0.000 1.019 7 K HN 0.346 nan 8.250 nan 0.000 0.475 8 V N 2.140 122.023 119.914 -0.052 0.000 2.555 8 V HA 0.606 4.726 4.120 0.000 0.000 0.302 8 V C -0.370 175.617 176.094 -0.178 0.000 1.038 8 V CA -0.897 61.358 62.300 -0.075 0.000 0.887 8 V CB 1.595 33.400 31.823 -0.029 0.000 0.991 8 V HN 0.896 nan 8.190 nan 0.000 0.434 9 A N 5.439 128.112 122.820 -0.246 0.000 2.401 9 A HA 0.949 5.269 4.320 0.000 0.000 0.310 9 A C -1.008 176.488 177.584 -0.147 0.000 1.075 9 A CA -0.614 51.141 52.037 -0.470 0.000 0.746 9 A CB 1.346 19.557 19.000 -1.315 0.000 1.277 9 A HN 0.736 nan 8.150 nan 0.000 0.425 10 I N 1.830 122.393 120.570 -0.012 0.000 2.466 10 I HA 0.356 4.526 4.170 0.000 0.000 0.289 10 I C -1.320 175.011 176.117 0.356 0.000 1.026 10 I CA -0.665 60.741 61.300 0.177 0.000 1.078 10 I CB 1.885 39.935 38.000 0.084 0.000 1.249 10 I HN 0.541 nan 8.210 nan 0.000 0.429 11 L N 6.056 127.475 121.223 0.326 0.000 2.319 11 L HA 0.526 4.866 4.340 0.000 0.000 0.281 11 L C -0.352 176.580 176.870 0.104 0.000 1.005 11 L CA 0.264 55.235 54.840 0.219 0.000 0.828 11 L CB 1.705 43.816 42.059 0.086 0.000 1.227 11 L HN 0.491 nan 8.230 nan 0.000 0.415 12 T N 4.602 119.203 114.554 0.078 0.000 2.767 12 T HA 0.554 4.904 4.350 0.000 0.000 0.284 12 T C -0.604 174.108 174.700 0.020 0.000 0.973 12 T CA -0.281 61.848 62.100 0.048 0.000 0.996 12 T CB 1.137 70.034 68.868 0.048 0.000 0.927 12 T HN 0.339 nan 8.240 nan 0.000 0.456 13 V N 3.589 123.510 119.914 0.013 0.000 2.350 13 V HA 0.757 4.877 4.120 0.000 0.000 0.285 13 V C -0.115 175.982 176.094 0.004 0.000 1.014 13 V CA -0.510 61.789 62.300 -0.001 0.000 0.831 13 V CB 1.271 33.091 31.823 -0.006 0.000 1.000 13 V HN 0.926 nan 8.190 nan 0.000 0.433 14 S N 2.885 118.585 115.700 0.000 0.000 2.561 14 S HA 0.216 4.686 4.470 0.000 0.000 0.292 14 S C 0.207 174.807 174.600 -0.001 0.000 1.107 14 S CA -0.615 57.587 58.200 0.002 0.000 0.969 14 S CB 1.436 64.640 63.200 0.006 0.000 1.150 14 S HN 0.678 nan 8.310 nan 0.000 0.451 15 D N 3.175 123.574 120.400 -0.002 0.000 2.133 15 D HA -0.089 4.551 4.640 0.000 0.000 0.195 15 D C 1.785 178.084 176.300 -0.001 0.000 0.997 15 D CA 2.060 56.058 54.000 -0.003 0.000 0.840 15 D CB -0.309 40.489 40.800 -0.003 0.000 0.947 15 D HN 0.684 nan 8.370 nan 0.000 0.452 16 T N 0.726 115.280 114.554 0.000 0.000 2.622 16 T HA -0.118 4.232 4.350 0.000 0.000 0.266 16 T C 2.295 176.997 174.700 0.002 0.000 1.047 16 T CA 1.201 63.301 62.100 0.001 0.000 1.159 16 T CB -0.505 68.363 68.868 0.001 0.000 0.863 16 T HN -0.035 nan 8.240 nan 0.000 0.422 17 V N 1.398 121.314 119.914 0.004 0.000 2.287 17 V HA -0.176 3.944 4.120 0.000 0.000 0.248 17 V C 2.749 178.847 176.094 0.006 0.000 1.053 17 V CA 2.105 64.409 62.300 0.007 0.000 1.027 17 V CB -0.880 30.949 31.823 0.010 0.000 0.646 17 V HN 0.563 nan 8.190 nan 0.000 0.447 18 S N 0.104 115.806 115.700 0.003 0.000 2.423 18 S HA -0.091 4.379 4.470 0.000 0.000 0.231 18 S C 1.863 176.463 174.600 0.000 0.000 1.014 18 S CA 1.342 59.543 58.200 0.001 0.000 0.965 18 S CB -0.248 62.949 63.200 -0.005 0.000 0.785 18 S HN 0.603 nan 8.310 nan 0.000 0.495 19 A N -0.350 122.469 122.820 -0.000 0.000 2.208 19 A HA 0.510 4.830 4.320 0.000 0.000 0.209 19 A C 1.751 179.336 177.584 0.001 0.000 1.161 19 A CA 0.880 52.917 52.037 -0.000 0.000 0.782 19 A CB -1.007 17.992 19.000 -0.001 0.000 0.816 19 A HN 1.402 nan 8.150 nan 0.000 0.477 20 G N -1.921 106.881 108.800 0.003 0.000 2.176 20 G HA2 -0.107 3.853 3.960 0.000 0.000 0.253 20 G HA3 -0.107 3.853 3.960 0.000 0.000 0.253 20 G C 1.101 176.003 174.900 0.003 0.000 0.979 20 G CA 0.706 45.808 45.100 0.004 0.000 0.641 20 G HN 1.434 nan 8.290 nan 0.000 0.530 21 A N -0.183 122.638 122.820 0.002 0.000 2.206 21 A HA 0.616 4.936 4.320 0.000 0.000 0.211 21 A C 1.483 179.068 177.584 0.001 0.000 1.158 21 A CA 1.770 53.808 52.037 0.001 0.000 0.761 21 A CB -0.077 18.923 19.000 0.000 0.000 0.801 21 A HN 2.099 nan 8.150 nan 0.000 0.473 22 G N -1.281 107.521 108.800 0.003 0.000 2.623 22 G HA2 0.536 4.496 3.960 0.000 0.000 0.290 22 G HA3 0.536 4.496 3.960 0.000 0.000 0.290 22 G C -3.423 171.480 174.900 0.005 0.000 1.437 22 G CA -0.738 44.364 45.100 0.003 0.000 0.798 22 G HN 0.004 nan 8.290 nan 0.000 0.488 23 P HA 0.420 nan 4.420 nan 0.000 0.284 23 P C -1.452 175.854 177.300 0.010 0.000 1.287 23 P CA -0.412 62.692 63.100 0.008 0.000 0.824 23 P CB 2.094 33.798 31.700 0.007 0.000 1.180 24 D N 0.198 120.606 120.400 0.013 0.000 2.412 24 D HA 0.179 4.819 4.640 0.000 0.000 0.224 24 D C 0.769 177.077 176.300 0.015 0.000 1.093 24 D CA -0.307 53.703 54.000 0.016 0.000 0.850 24 D CB 0.547 41.360 40.800 0.022 0.000 1.046 24 D HN 0.166 nan 8.370 nan 0.000 0.507 25 R N 1.464 121.971 120.500 0.012 0.000 2.265 25 R HA 0.065 4.405 4.340 0.000 0.000 0.194 25 R C 1.451 177.759 176.300 0.013 0.000 0.931 25 R CA 0.318 56.424 56.100 0.011 0.000 1.032 25 R CB 0.435 30.738 30.300 0.006 0.000 0.980 25 R HN 0.326 nan 8.270 nan 0.000 0.497 26 S N -0.337 115.373 115.700 0.016 0.000 2.475 26 S HA 0.067 4.537 4.470 0.000 0.000 0.224 26 S C 2.077 176.692 174.600 0.025 0.000 1.042 26 S CA 0.357 58.569 58.200 0.019 0.000 0.935 26 S CB -0.050 63.162 63.200 0.020 0.000 0.801 26 S HN 0.372 nan 8.310 nan 0.000 0.509 27 G N 3.653 112.471 108.800 0.030 0.000 2.553 27 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 27 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 27 G C -0.683 174.234 174.900 0.028 0.000 1.195 27 G CA 1.292 46.414 45.100 0.036 0.000 0.779 27 G HN 0.460 nan 8.290 nan 0.000 0.577 28 P HA -0.130 nan 4.420 nan 0.000 0.215 28 P C 1.841 179.150 177.300 0.015 0.000 1.157 28 P CA 1.529 64.640 63.100 0.017 0.000 0.874 28 P CB -0.087 31.621 31.700 0.014 0.000 0.790 29 R N 0.199 120.708 120.500 0.016 0.000 2.091 29 R HA -0.079 4.261 4.340 0.000 0.000 0.238 29 R C 2.143 178.453 176.300 0.016 0.000 1.136 29 R CA 1.913 58.022 56.100 0.014 0.000 0.959 29 R CB -1.463 28.846 30.300 0.014 0.000 0.856 29 R HN 0.080 nan 8.270 nan 0.000 0.437 30 A N -0.449 122.383 122.820 0.020 0.000 1.902 30 A HA -0.088 4.232 4.320 0.000 0.000 0.217 30 A C 2.309 179.903 177.584 0.018 0.000 1.181 30 A CA 1.716 53.766 52.037 0.022 0.000 0.623 30 A CB -0.666 18.352 19.000 0.030 0.000 0.818 30 A HN 0.188 nan 8.150 nan 0.000 0.443 31 V N -0.220 119.703 119.914 0.016 0.000 2.295 31 V HA -0.213 3.907 4.120 0.000 0.000 0.246 31 V C 2.848 178.947 176.094 0.008 0.000 1.049 31 V CA 2.315 64.621 62.300 0.009 0.000 1.024 31 V CB -0.809 31.018 31.823 0.007 0.000 0.648 31 V HN 0.701 nan 8.190 nan 0.000 0.447 32 S N -0.530 115.176 115.700 0.010 0.000 2.400 32 S HA -0.162 4.308 4.470 0.000 0.000 0.232 32 S C 1.915 176.520 174.600 0.010 0.000 1.025 32 S CA 1.896 60.101 58.200 0.009 0.000 0.993 32 S CB -0.170 63.035 63.200 0.009 0.000 0.808 32 S HN 0.322 nan 8.310 nan 0.000 0.478 33 V N 1.046 120.967 119.914 0.012 0.000 2.346 33 V HA -0.053 4.067 4.120 0.000 0.000 0.244 33 V C 2.519 178.621 176.094 0.013 0.000 1.037 33 V CA 1.511 63.819 62.300 0.012 0.000 1.029 33 V CB -0.534 31.297 31.823 0.014 0.000 0.663 33 V HN 0.425 nan 8.190 nan 0.000 0.454 34 V N 0.262 120.184 119.914 0.012 0.000 2.287 34 V HA -0.322 3.798 4.120 0.000 0.000 0.248 34 V C 2.237 178.339 176.094 0.014 0.000 1.053 34 V CA 2.533 64.841 62.300 0.013 0.000 1.027 34 V CB -0.699 31.130 31.823 0.010 0.000 0.646 34 V HN 0.558 nan 8.190 nan 0.000 0.447 35 D N -0.339 120.068 120.400 0.011 0.000 2.104 35 D HA -0.172 4.468 4.640 0.000 0.000 0.194 35 D C 2.393 178.700 176.300 0.011 0.000 0.994 35 D CA 1.695 55.701 54.000 0.010 0.000 0.830 35 D CB -0.237 40.567 40.800 0.006 0.000 0.959 35 D HN 0.395 nan 8.370 nan 0.000 0.452 36 S N -0.949 114.757 115.700 0.011 0.000 2.419 36 S HA -0.094 4.376 4.470 0.000 0.000 0.233 36 S C 1.520 176.128 174.600 0.013 0.000 1.016 36 S CA 1.414 59.620 58.200 0.011 0.000 0.974 36 S CB -0.078 63.128 63.200 0.010 0.000 0.786 36 S HN 0.106 nan 8.310 nan 0.000 0.492 37 S N 0.416 116.126 115.700 0.016 0.000 2.554 37 S HA 0.240 4.710 4.470 0.000 0.000 0.226 37 S C 1.450 176.066 174.600 0.026 0.000 0.980 37 S CA 0.343 58.555 58.200 0.019 0.000 0.939 37 S CB 0.167 63.378 63.200 0.018 0.000 0.832 37 S HN 0.535 nan 8.310 nan 0.000 0.486 38 S N 2.589 118.305 115.700 0.027 0.000 2.381 38 S HA -0.289 4.181 4.470 0.000 0.000 0.230 38 S C 1.886 176.514 174.600 0.047 0.000 1.052 38 S CA 1.902 60.124 58.200 0.038 0.000 1.068 38 S CB -0.247 62.970 63.200 0.027 0.000 0.918 38 S HN 0.692 nan 8.310 nan 0.000 0.448 39 E N -0.014 120.207 120.200 0.034 0.000 2.047 39 E HA -0.139 4.211 4.350 0.000 0.000 0.191 39 E C 2.130 178.755 176.600 0.041 0.000 0.987 39 E CA 1.088 57.509 56.400 0.034 0.000 0.799 39 E CB -0.088 29.626 29.700 0.023 0.000 0.752 39 E HN 0.502 nan 8.360 nan 0.000 0.449 40 K N 0.088 120.509 120.400 0.034 0.000 2.211 40 K HA -0.061 4.259 4.320 0.000 0.000 0.203 40 K C 1.865 178.490 176.600 0.041 0.000 1.050 40 K CA 0.632 56.938 56.287 0.032 0.000 0.945 40 K CB 0.024 32.537 32.500 0.022 0.000 0.732 40 K HN 0.213 nan 8.250 nan 0.000 0.451 41 L N 0.063 121.316 121.223 0.049 0.000 2.627 41 L HA 0.072 4.412 4.340 0.000 0.000 0.233 41 L C 0.898 177.852 176.870 0.140 0.000 1.144 41 L CA 0.219 55.091 54.840 0.055 0.000 0.892 41 L CB -0.115 41.972 42.059 0.047 0.000 1.039 41 L HN 0.398 nan 8.230 nan 0.000 0.442 42 G N -0.011 108.881 108.800 0.153 0.000 2.147 42 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 42 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 42 G C 0.633 175.651 174.900 0.197 0.000 1.005 42 G CA 0.059 45.294 45.100 0.224 0.000 0.713 42 G HN 0.799 nan 8.290 nan 0.000 0.515 43 G N -1.817 107.067 108.800 0.140 0.000 2.963 43 G HA2 0.514 4.474 3.960 0.000 0.000 0.262 43 G HA3 0.514 4.474 3.960 0.000 0.000 0.262 43 G C 0.087 175.042 174.900 0.092 0.000 1.043 43 G CA 0.820 45.959 45.100 0.066 0.000 1.223 43 G HN 2.320 nan 8.290 nan 0.000 0.574 44 A N 1.460 124.347 122.820 0.111 0.000 2.454 44 A HA 0.988 5.308 4.320 0.000 0.000 0.302 44 A C -0.135 177.481 177.584 0.053 0.000 1.079 44 A CA -0.586 51.525 52.037 0.124 0.000 0.731 44 A CB 2.075 21.174 19.000 0.165 0.000 1.299 44 A HN 0.837 nan 8.150 nan 0.000 0.413 45 K N 0.926 121.346 120.400 0.034 0.000 2.525 45 K HA 0.507 4.827 4.320 0.000 0.000 0.254 45 K C -1.674 174.915 176.600 -0.017 0.000 0.934 45 K CA -0.576 55.713 56.287 0.003 0.000 0.802 45 K CB 2.358 34.852 32.500 -0.009 0.000 1.295 45 K HN 0.474 nan 8.250 nan 0.000 0.433 46 V N 4.628 124.526 119.914 -0.027 0.000 2.439 46 V HA 0.026 4.146 4.120 0.000 0.000 0.271 46 V C 1.089 177.140 176.094 -0.072 0.000 1.040 46 V CA -0.037 62.230 62.300 -0.054 0.000 1.002 46 V CB 0.886 32.685 31.823 -0.039 0.000 1.000 46 V HN 0.683 nan 8.190 nan 0.000 0.477 47 V N 2.284 122.130 119.914 -0.114 0.000 3.643 47 V HA 0.750 4.870 4.120 0.000 0.000 0.280 47 V C 0.578 176.585 176.094 -0.146 0.000 1.351 47 V CA 0.686 62.917 62.300 -0.115 0.000 1.073 47 V CB 0.230 31.983 31.823 -0.116 0.000 0.863 47 V HN 0.881 nan 8.190 nan 0.000 0.436 48 A N 0.594 123.287 122.820 -0.211 0.000 2.540 48 A HA 0.767 5.087 4.320 0.000 0.000 0.297 48 A C -0.242 177.230 177.584 -0.186 0.000 1.056 48 A CA 0.228 52.130 52.037 -0.224 0.000 0.700 48 A CB 1.384 20.136 19.000 -0.414 0.000 1.280 48 A HN 0.738 nan 8.150 nan 0.000 0.398 49 T N -1.053 113.503 114.554 0.004 0.000 2.907 49 T HA 1.006 5.356 4.350 0.000 0.000 0.290 49 T C -0.260 174.618 174.700 0.296 0.000 1.066 49 T CA -0.262 61.924 62.100 0.144 0.000 1.012 49 T CB 1.854 70.779 68.868 0.097 0.000 1.184 49 T HN 2.477 nan 8.240 nan 0.000 0.522 50 A N 0.408 123.431 122.820 0.340 0.000 2.599 50 A HA 0.663 4.983 4.320 0.000 0.000 0.294 50 A C -1.541 176.115 177.584 0.120 0.000 1.055 50 A CA -0.782 51.398 52.037 0.237 0.000 0.683 50 A CB 1.388 20.557 19.000 0.282 0.000 1.278 50 A HN 1.016 nan 8.150 nan 0.000 0.412 51 V N 1.530 121.478 119.914 0.057 0.000 2.540 51 V HA 0.725 4.845 4.120 0.000 0.000 0.302 51 V C -0.135 175.952 176.094 -0.011 0.000 1.035 51 V CA -0.305 62.010 62.300 0.024 0.000 0.873 51 V CB 1.448 33.287 31.823 0.027 0.000 0.992 51 V HN 1.484 nan 8.190 nan 0.000 0.428 52 V N 3.330 123.227 119.914 -0.027 0.000 3.040 52 V HA 0.805 4.925 4.120 0.000 0.000 0.312 52 V C -2.765 173.312 176.094 -0.028 0.000 1.115 52 V CA -2.501 59.773 62.300 -0.043 0.000 0.998 52 V CB 2.251 34.026 31.823 -0.080 0.000 1.042 52 V HN 0.642 nan 8.190 nan 0.000 0.433 53 P HA 0.261 nan 4.420 nan 0.000 0.277 53 P C -0.714 176.572 177.300 -0.023 0.000 1.271 53 P CA -0.189 62.899 63.100 -0.020 0.000 0.795 53 P CB 0.493 32.182 31.700 -0.018 0.000 1.101 54 D N 0.867 121.257 120.400 -0.016 0.000 2.688 54 D HA 0.109 4.749 4.640 0.000 0.000 0.228 54 D C -0.167 176.122 176.300 -0.019 0.000 1.116 54 D CA 0.678 54.669 54.000 -0.015 0.000 1.023 54 D CB -0.126 40.669 40.800 -0.008 0.000 1.100 54 D HN 0.352 nan 8.370 nan 0.000 0.487 55 E N 0.214 120.398 120.200 -0.026 0.000 2.260 55 E HA 0.107 4.457 4.350 0.000 0.000 0.266 55 E C 1.458 178.037 176.600 -0.034 0.000 0.887 55 E CA -0.526 55.858 56.400 -0.027 0.000 0.777 55 E CB 2.322 32.006 29.700 -0.027 0.000 1.205 55 E HN -0.061 nan 8.360 nan 0.000 0.414 56 V N 1.097 120.993 119.914 -0.031 0.000 2.282 56 V HA -0.281 3.839 4.120 0.000 0.000 0.249 56 V C 1.701 177.770 176.094 -0.041 0.000 1.057 56 V CA 1.416 63.696 62.300 -0.034 0.000 1.032 56 V CB -0.428 31.378 31.823 -0.029 0.000 0.645 56 V HN 0.565 nan 8.190 nan 0.000 0.447 57 E N 0.465 120.643 120.200 -0.038 0.000 2.058 57 E HA -0.175 4.175 4.350 0.000 0.000 0.194 57 E C 2.427 178.994 176.600 -0.056 0.000 0.997 57 E CA 1.287 57.662 56.400 -0.041 0.000 0.801 57 E CB -0.494 29.186 29.700 -0.034 0.000 0.746 57 E HN 0.535 nan 8.360 nan 0.000 0.450 58 R N 0.457 120.923 120.500 -0.057 0.000 2.083 58 R HA -0.068 4.272 4.340 0.000 0.000 0.237 58 R C 2.567 178.805 176.300 -0.104 0.000 1.137 58 R CA 0.875 56.931 56.100 -0.074 0.000 0.951 58 R CB -0.842 29.420 30.300 -0.063 0.000 0.851 58 R HN 0.298 nan 8.270 nan 0.000 0.434 59 I N 0.886 121.401 120.570 -0.092 0.000 2.202 59 I HA -0.265 3.905 4.170 0.000 0.000 0.242 59 I C 2.407 178.453 176.117 -0.118 0.000 1.091 59 I CA 1.317 62.551 61.300 -0.110 0.000 1.368 59 I CB -0.319 37.636 38.000 -0.075 0.000 1.058 59 I HN 0.114 nan 8.210 nan 0.000 0.410 60 K N 0.764 121.113 120.400 -0.085 0.000 2.009 60 K HA -0.219 4.101 4.320 0.000 0.000 0.210 60 K C 1.800 178.343 176.600 -0.095 0.000 1.049 60 K CA 1.906 58.149 56.287 -0.073 0.000 0.929 60 K CB -0.339 32.131 32.500 -0.050 0.000 0.714 60 K HN 0.260 nan 8.250 nan 0.000 0.440 61 D N 0.789 121.129 120.400 -0.100 0.000 2.133 61 D HA -0.177 4.463 4.640 0.000 0.000 0.195 61 D C 1.834 178.031 176.300 -0.172 0.000 0.997 61 D CA 1.065 55.000 54.000 -0.107 0.000 0.840 61 D CB -0.106 40.637 40.800 -0.094 0.000 0.947 61 D HN 0.126 nan 8.370 nan 0.000 0.452 62 I N 0.432 120.839 120.570 -0.272 0.000 2.406 62 I HA -0.119 4.051 4.170 0.000 0.000 0.249 62 I C 2.510 178.335 176.117 -0.487 0.000 1.122 62 I CA 0.519 61.505 61.300 -0.522 0.000 1.431 62 I CB -0.956 36.583 38.000 -0.768 0.000 1.087 62 I HN 0.057 nan 8.210 nan 0.000 0.424 63 L N 0.015 121.077 121.223 -0.268 0.000 2.046 63 L HA -0.234 4.106 4.340 0.000 0.000 0.208 63 L C 2.645 179.509 176.870 -0.011 0.000 1.077 63 L CA 1.346 56.130 54.840 -0.094 0.000 0.747 63 L CB -0.645 41.386 42.059 -0.047 0.000 0.896 63 L HN 0.257 nan 8.230 nan 0.000 0.432 64 Q N 0.109 119.885 119.800 -0.039 0.000 2.030 64 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 64 Q C 2.301 178.319 176.000 0.029 0.000 0.986 64 Q CA 1.986 57.787 55.803 -0.003 0.000 0.843 64 Q CB -0.077 28.649 28.738 -0.019 0.000 0.904 64 Q HN 0.304 nan 8.270 nan 0.000 0.420 65 K N -0.406 119.994 120.400 -0.000 0.000 2.009 65 K HA -0.197 4.123 4.320 0.000 0.000 0.210 65 K C 1.721 178.446 176.600 0.209 0.000 1.049 65 K CA 1.542 57.865 56.287 0.060 0.000 0.929 65 K CB -0.132 32.372 32.500 0.007 0.000 0.714 65 K HN 0.245 nan 8.250 nan 0.000 0.440 66 W N 1.100 122.404 121.300 0.007 0.000 2.374 66 W HA -0.046 4.614 4.660 0.000 0.000 0.288 66 W C 2.377 178.903 176.519 0.011 0.000 1.218 66 W CA 0.781 58.132 57.345 0.010 0.000 1.245 66 W CB -0.851 28.616 29.460 0.010 0.000 1.126 66 W HN 0.143 nan 8.180 nan 0.000 0.545 67 S N -0.292 115.545 115.700 0.229 0.000 2.356 67 S HA -0.104 4.366 4.470 0.000 0.000 0.219 67 S C 1.297 175.953 174.600 0.093 0.000 1.036 67 S CA 1.358 59.638 58.200 0.134 0.000 0.965 67 S CB -0.236 63.023 63.200 0.099 0.000 0.864 67 S HN 0.114 nan 8.310 nan 0.000 0.471 68 D N 0.639 121.088 120.400 0.082 0.000 2.213 68 D HA 0.071 4.711 4.640 0.000 0.000 0.205 68 D C 1.792 178.126 176.300 0.057 0.000 0.961 68 D CA 0.665 54.699 54.000 0.057 0.000 0.853 68 D CB -0.024 40.801 40.800 0.042 0.000 0.967 68 D HN 0.247 nan 8.370 nan 0.000 0.496 69 V N 0.936 120.896 119.914 0.076 0.000 2.735 69 V HA -0.032 4.088 4.120 0.000 0.000 0.234 69 V C 1.416 177.554 176.094 0.072 0.000 1.121 69 V CA 0.732 63.074 62.300 0.069 0.000 1.160 69 V CB -0.122 31.745 31.823 0.073 0.000 0.908 69 V HN -0.083 nan 8.190 nan 0.000 0.495 70 D N 0.165 120.628 120.400 0.105 0.000 2.348 70 D HA -0.049 4.591 4.640 0.000 0.000 0.216 70 D C 0.632 176.949 176.300 0.029 0.000 0.970 70 D CA 0.409 54.447 54.000 0.064 0.000 0.889 70 D CB -0.159 40.680 40.800 0.065 0.000 0.912 70 D HN 0.579 nan 8.370 nan 0.000 0.524 71 E N 0.104 120.336 120.200 0.053 0.000 2.320 71 E HA -0.180 4.170 4.350 0.000 0.000 0.234 71 E C -0.163 176.449 176.600 0.020 0.000 1.183 71 E CA 0.056 56.479 56.400 0.039 0.000 0.713 71 E CB -0.717 28.999 29.700 0.026 0.000 1.226 71 E HN 0.253 nan 8.360 nan 0.000 0.382 72 M N 0.212 119.823 119.600 0.017 0.000 2.245 72 M HA 0.039 4.519 4.480 0.000 0.000 0.330 72 M C 1.310 177.625 176.300 0.026 0.000 1.098 72 M CA 0.660 55.948 55.300 -0.020 0.000 1.172 72 M CB 0.233 32.787 32.600 -0.075 0.000 1.467 72 M HN 0.012 nan 8.290 nan 0.000 0.454 73 D N 0.695 121.115 120.400 0.033 0.000 2.277 73 D HA 0.146 4.786 4.640 0.000 0.000 0.209 73 D C -0.083 176.231 176.300 0.023 0.000 0.970 73 D CA 0.671 54.708 54.000 0.061 0.000 0.874 73 D CB 0.594 41.486 40.800 0.155 0.000 0.982 73 D HN 0.261 nan 8.370 nan 0.000 0.504 74 L N 0.864 122.095 121.223 0.013 0.000 2.470 74 L HA 0.436 4.776 4.340 0.000 0.000 0.268 74 L C -1.730 175.155 176.870 0.024 0.000 0.964 74 L CA -0.527 54.316 54.840 0.005 0.000 0.839 74 L CB 2.196 44.244 42.059 -0.019 0.000 1.276 74 L HN -0.223 nan 8.230 nan 0.000 0.403 75 I N 5.951 126.562 120.570 0.068 0.000 2.418 75 I HA 0.416 4.586 4.170 0.000 0.000 0.287 75 I C -0.887 175.299 176.117 0.115 0.000 1.008 75 I CA -0.515 60.867 61.300 0.137 0.000 1.104 75 I CB 1.699 39.845 38.000 0.242 0.000 1.264 75 I HN 0.452 nan 8.210 nan 0.000 0.438 76 L N 5.951 127.243 121.223 0.114 0.000 2.295 76 L HA 0.532 4.872 4.340 0.000 0.000 0.285 76 L C 0.323 177.265 176.870 0.119 0.000 1.035 76 L CA -0.563 54.333 54.840 0.093 0.000 0.806 76 L CB 1.763 43.861 42.059 0.066 0.000 1.214 76 L HN 0.582 nan 8.230 nan 0.000 0.426 77 T N 1.086 115.693 114.554 0.088 0.000 2.902 77 T HA 0.747 5.097 4.350 0.000 0.000 0.283 77 T C -0.467 174.267 174.700 0.057 0.000 1.009 77 T CA -0.798 61.347 62.100 0.074 0.000 1.051 77 T CB 1.506 70.403 68.868 0.048 0.000 0.999 77 T HN 0.363 nan 8.240 nan 0.000 0.474 78 L N 2.102 123.356 121.223 0.051 0.000 2.372 78 L HA 0.716 5.056 4.340 0.000 0.000 0.274 78 L C 0.718 177.607 176.870 0.031 0.000 0.988 78 L CA -0.672 54.193 54.840 0.041 0.000 0.833 78 L CB 1.135 43.220 42.059 0.043 0.000 1.236 78 L HN 1.306 nan 8.230 nan 0.000 0.410 79 G N 1.212 110.030 108.800 0.029 0.000 2.707 79 G HA2 0.256 4.216 3.960 0.000 0.000 0.686 79 G HA3 0.256 4.216 3.960 0.000 0.000 0.686 79 G C 0.434 175.347 174.900 0.022 0.000 1.315 79 G CA -0.188 44.927 45.100 0.024 0.000 0.832 79 G HN 1.407 nan 8.290 nan 0.000 0.573 80 G N -0.632 108.181 108.800 0.022 0.000 2.160 80 G HA2 -0.030 3.930 3.960 0.000 0.000 0.251 80 G HA3 -0.030 3.930 3.960 0.000 0.000 0.251 80 G C 0.756 175.671 174.900 0.026 0.000 1.008 80 G CA 1.481 46.592 45.100 0.019 0.000 0.724 80 G HN 2.226 nan 8.290 nan 0.000 0.514 81 D N -0.510 119.915 120.400 0.042 0.000 2.474 81 D HA 0.268 4.908 4.640 0.000 0.000 0.213 81 D C 1.281 177.640 176.300 0.099 0.000 1.120 81 D CA 0.817 54.849 54.000 0.053 0.000 0.836 81 D CB -0.070 40.761 40.800 0.050 0.000 1.019 81 D HN 0.591 nan 8.370 nan 0.000 0.507 82 G N 0.101 108.976 108.800 0.124 0.000 2.574 82 G HA2 0.300 4.260 3.960 0.000 0.000 0.248 82 G HA3 0.300 4.260 3.960 0.000 0.000 0.248 82 G C -0.076 175.011 174.900 0.313 0.000 1.422 82 G CA -0.490 44.753 45.100 0.239 0.000 1.051 82 G HN -0.014 nan 8.290 nan 0.000 0.560 83 F N 0.392 120.347 119.950 0.008 0.000 2.754 83 F HA 0.207 4.734 4.527 0.000 0.000 0.297 83 F C 1.984 177.786 175.800 0.003 0.000 1.122 83 F CA -0.291 57.714 58.000 0.007 0.000 1.400 83 F CB -0.578 38.430 39.000 0.013 0.000 1.117 83 F HN 0.057 nan 8.300 nan 0.000 0.587 84 T N 3.075 117.731 114.554 0.170 0.000 2.934 84 T HA -0.057 4.293 4.350 0.000 0.000 0.321 84 T C -1.227 173.500 174.700 0.045 0.000 1.080 84 T CA -0.621 61.531 62.100 0.085 0.000 1.132 84 T CB 0.520 69.422 68.868 0.058 0.000 1.039 84 T HN -0.035 nan 8.240 nan 0.000 0.543 85 P HA -0.070 nan 4.420 nan 0.000 0.218 85 P C 1.585 178.885 177.300 0.001 0.000 1.148 85 P CA 0.801 63.906 63.100 0.007 0.000 0.822 85 P CB 0.193 31.897 31.700 0.007 0.000 0.784 86 R N -0.439 120.065 120.500 0.006 0.000 2.189 86 R HA 0.012 4.352 4.340 0.000 0.000 0.218 86 R C -0.039 176.262 176.300 0.000 0.000 1.074 86 R CA 0.653 56.753 56.100 0.001 0.000 0.991 86 R CB -1.065 29.237 30.300 0.003 0.000 0.883 86 R HN 0.266 nan 8.270 nan 0.000 0.457 87 D N 1.218 121.623 120.400 0.008 0.000 2.346 87 D HA -0.005 4.635 4.640 0.000 0.000 0.267 87 D C 0.982 177.278 176.300 -0.006 0.000 1.320 87 D CA 0.270 54.276 54.000 0.010 0.000 0.951 87 D CB 0.892 41.712 40.800 0.033 0.000 1.079 87 D HN -0.011 nan 8.370 nan 0.000 0.509 88 V N 0.022 119.931 119.914 -0.010 0.000 3.166 88 V HA 0.098 4.218 4.120 0.000 0.000 0.332 88 V C 1.526 177.610 176.094 -0.016 0.000 1.434 88 V CA -0.323 61.967 62.300 -0.018 0.000 1.121 88 V CB 0.375 32.185 31.823 -0.021 0.000 1.062 88 V HN 0.227 nan 8.190 nan 0.000 0.489 89 T N 2.418 116.966 114.554 -0.009 0.000 2.684 89 T HA -0.044 4.306 4.350 0.000 0.000 0.267 89 T C -0.237 174.459 174.700 -0.007 0.000 1.036 89 T CA 2.767 64.862 62.100 -0.008 0.000 1.148 89 T CB -0.964 67.905 68.868 0.002 0.000 0.863 89 T HN 0.532 nan 8.240 nan 0.000 0.436 90 P HA -0.009 nan 4.420 nan 0.000 0.218 90 P C 1.195 178.488 177.300 -0.011 0.000 1.149 90 P CA 1.039 64.136 63.100 -0.004 0.000 0.817 90 P CB -0.012 31.687 31.700 -0.003 0.000 0.785 91 E N -0.260 119.929 120.200 -0.018 0.000 2.106 91 E HA -0.080 4.270 4.350 0.000 0.000 0.192 91 E C 2.150 178.739 176.600 -0.019 0.000 0.984 91 E CA 1.393 57.780 56.400 -0.021 0.000 0.806 91 E CB -1.202 28.483 29.700 -0.026 0.000 0.750 91 E HN 0.135 nan 8.360 nan 0.000 0.458 92 A N 0.166 122.973 122.820 -0.021 0.000 1.898 92 A HA -0.160 4.160 4.320 0.000 0.000 0.216 92 A C 2.341 179.914 177.584 -0.019 0.000 1.181 92 A CA 1.914 53.937 52.037 -0.024 0.000 0.620 92 A CB -0.954 18.027 19.000 -0.032 0.000 0.819 92 A HN 0.255 nan 8.150 nan 0.000 0.442 93 T N 0.087 114.633 114.554 -0.013 0.000 2.684 93 T HA -0.154 4.196 4.350 0.000 0.000 0.267 93 T C 1.951 176.649 174.700 -0.003 0.000 1.036 93 T CA 1.927 64.025 62.100 -0.004 0.000 1.148 93 T CB -0.214 68.657 68.868 0.004 0.000 0.863 93 T HN 0.534 nan 8.240 nan 0.000 0.436 94 K N 0.772 121.170 120.400 -0.004 0.000 2.147 94 K HA -0.003 4.317 4.320 0.000 0.000 0.205 94 K C 2.330 178.927 176.600 -0.005 0.000 1.049 94 K CA 0.988 57.273 56.287 -0.003 0.000 0.936 94 K CB -0.024 32.473 32.500 -0.005 0.000 0.722 94 K HN 0.243 nan 8.250 nan 0.000 0.446 95 K N 0.329 120.724 120.400 -0.009 0.000 2.209 95 K HA -0.109 4.211 4.320 0.000 0.000 0.204 95 K C 1.902 178.498 176.600 -0.007 0.000 1.048 95 K CA 1.453 57.734 56.287 -0.009 0.000 0.940 95 K CB 0.121 32.612 32.500 -0.014 0.000 0.729 95 K HN 0.153 nan 8.250 nan 0.000 0.451 96 V N -0.822 119.088 119.914 -0.005 0.000 3.431 96 V HA 0.176 4.296 4.120 0.000 0.000 0.253 96 V C 0.906 177.003 176.094 0.005 0.000 1.184 96 V CA -0.326 61.973 62.300 -0.002 0.000 1.104 96 V CB -0.589 31.231 31.823 -0.005 0.000 0.799 96 V HN 0.187 nan 8.190 nan 0.000 0.462 97 I N -0.852 119.722 120.570 0.006 0.000 2.823 97 I HA 0.442 4.612 4.170 0.000 0.000 0.290 97 I C 0.950 177.071 176.117 0.007 0.000 1.091 97 I CA -0.059 61.247 61.300 0.010 0.000 1.365 97 I CB 1.267 39.273 38.000 0.011 0.000 1.427 97 I HN 0.039 nan 8.210 nan 0.000 0.583 98 E N 2.285 122.490 120.200 0.007 0.000 2.332 98 E HA 0.237 4.587 4.350 0.000 0.000 0.202 98 E C -0.315 176.288 176.600 0.004 0.000 0.877 98 E CA 0.013 56.416 56.400 0.005 0.000 0.979 98 E CB 0.558 30.261 29.700 0.006 0.000 0.969 98 E HN 0.581 nan 8.360 nan 0.000 0.495 99 R N 1.672 122.174 120.500 0.004 0.000 2.435 99 R HA 0.301 4.641 4.340 0.000 0.000 0.308 99 R C -0.913 175.389 176.300 0.004 0.000 0.975 99 R CA -0.283 55.818 56.100 0.002 0.000 0.867 99 R CB 1.905 32.205 30.300 -0.001 0.000 1.171 99 R HN 0.024 nan 8.270 nan 0.000 0.470 100 E N 1.220 121.423 120.200 0.005 0.000 2.408 100 E HA 0.042 4.392 4.350 0.000 0.000 0.259 100 E C 0.063 176.668 176.600 0.009 0.000 1.110 100 E CA 0.290 56.696 56.400 0.009 0.000 0.929 100 E CB 0.763 30.470 29.700 0.012 0.000 0.971 100 E HN 0.503 nan 8.360 nan 0.000 0.438 101 T N -0.906 113.656 114.554 0.014 0.000 3.466 101 T HA 0.229 4.579 4.350 0.000 0.000 0.297 101 T C -2.157 172.560 174.700 0.029 0.000 1.640 101 T CA -1.554 60.554 62.100 0.014 0.000 1.631 101 T CB 0.750 69.623 68.868 0.008 0.000 0.928 101 T HN 0.207 nan 8.240 nan 0.000 0.688 102 P HA 0.011 nan 4.420 nan 0.000 0.222 102 P C 1.850 179.207 177.300 0.096 0.000 1.147 102 P CA 0.727 63.866 63.100 0.065 0.000 0.790 102 P CB -0.258 31.478 31.700 0.059 0.000 0.780 103 G N 0.873 109.705 108.800 0.054 0.000 2.418 103 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 103 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 103 G C 1.636 176.601 174.900 0.109 0.000 1.158 103 G CA 0.453 45.583 45.100 0.051 0.000 0.771 103 G HN 0.228 nan 8.290 nan 0.000 0.545 104 L N -0.094 121.174 121.223 0.075 0.000 2.042 104 L HA -0.052 4.288 4.340 0.000 0.000 0.210 104 L C 2.925 179.850 176.870 0.092 0.000 1.076 104 L CA 0.694 55.578 54.840 0.072 0.000 0.749 104 L CB -0.543 41.541 42.059 0.042 0.000 0.893 104 L HN 0.197 nan 8.230 nan 0.000 0.432 105 L N -1.208 120.073 121.223 0.097 0.000 2.056 105 L HA -0.231 4.109 4.340 0.000 0.000 0.207 105 L C 2.594 179.528 176.870 0.107 0.000 1.078 105 L CA 1.313 56.204 54.840 0.086 0.000 0.749 105 L CB -0.589 41.516 42.059 0.076 0.000 0.901 105 L HN 0.139 nan 8.230 nan 0.000 0.433 106 F N 0.315 120.272 119.950 0.012 0.000 2.095 106 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 106 F C 2.306 178.113 175.800 0.011 0.000 1.104 106 F CA 1.632 59.639 58.000 0.012 0.000 1.232 106 F CB -0.059 38.946 39.000 0.009 0.000 0.987 106 F HN -0.268 nan 8.300 nan 0.000 0.475 107 V N 0.696 120.815 119.914 0.341 0.000 2.358 107 V HA -0.332 3.788 4.120 0.000 0.000 0.246 107 V C 2.359 178.500 176.094 0.078 0.000 1.047 107 V CA 2.075 64.510 62.300 0.224 0.000 1.035 107 V CB -0.545 31.382 31.823 0.174 0.000 0.658 107 V HN 0.392 nan 8.190 nan 0.000 0.452 108 M N -1.351 118.284 119.600 0.057 0.000 2.080 108 M HA -0.270 4.210 4.480 0.000 0.000 0.260 108 M C 2.313 178.605 176.300 -0.013 0.000 1.068 108 M CA 2.154 57.468 55.300 0.024 0.000 1.109 108 M CB -0.495 32.122 32.600 0.028 0.000 1.342 108 M HN 0.374 nan 8.290 nan 0.000 0.405 109 M N 0.441 120.009 119.600 -0.054 0.000 2.099 109 M HA -0.202 4.278 4.480 0.000 0.000 0.262 109 M C 2.103 178.315 176.300 -0.146 0.000 1.067 109 M CA 1.899 57.135 55.300 -0.106 0.000 1.124 109 M CB -0.608 31.896 32.600 -0.160 0.000 1.353 109 M HN 0.235 nan 8.290 nan 0.000 0.410 110 Q N -0.391 119.282 119.800 -0.211 0.000 2.030 110 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 110 Q C 1.806 177.767 176.000 -0.065 0.000 0.986 110 Q CA 1.953 57.650 55.803 -0.176 0.000 0.843 110 Q CB -0.092 28.567 28.738 -0.132 0.000 0.904 110 Q HN 0.478 nan 8.270 nan 0.000 0.420 111 E N 0.181 120.367 120.200 -0.023 0.000 2.051 111 E HA -0.124 4.226 4.350 0.000 0.000 0.192 111 E C 2.152 178.746 176.600 -0.011 0.000 0.991 111 E CA 1.449 57.847 56.400 -0.003 0.000 0.799 111 E CB -0.311 29.398 29.700 0.015 0.000 0.748 111 E HN 0.327 nan 8.360 nan 0.000 0.449 112 S N 1.455 117.146 115.700 -0.014 0.000 2.399 112 S HA -0.089 4.381 4.470 0.000 0.000 0.231 112 S C 2.205 176.795 174.600 -0.016 0.000 1.022 112 S CA 0.698 58.894 58.200 -0.007 0.000 0.983 112 S CB -0.279 62.920 63.200 -0.001 0.000 0.803 112 S HN 0.157 nan 8.310 nan 0.000 0.480 113 L N 1.126 122.325 121.223 -0.039 0.000 2.083 113 L HA -0.105 4.235 4.340 0.000 0.000 0.209 113 L C 2.421 179.265 176.870 -0.043 0.000 1.083 113 L CA 1.184 55.993 54.840 -0.052 0.000 0.752 113 L CB -0.434 41.579 42.059 -0.077 0.000 0.899 113 L HN 0.250 nan 8.230 nan 0.000 0.433 114 K N 0.062 120.443 120.400 -0.031 0.000 2.160 114 K HA -0.181 4.139 4.320 0.000 0.000 0.206 114 K C 1.924 178.517 176.600 -0.013 0.000 1.047 114 K CA 1.332 57.607 56.287 -0.020 0.000 0.930 114 K CB -0.136 32.358 32.500 -0.010 0.000 0.720 114 K HN 0.341 nan 8.250 nan 0.000 0.450 115 I N -0.839 119.727 120.570 -0.006 0.000 2.585 115 I HA -0.067 4.103 4.170 0.000 0.000 0.254 115 I C 0.895 177.020 176.117 0.013 0.000 1.129 115 I CA 0.467 61.771 61.300 0.006 0.000 1.455 115 I CB 0.603 38.612 38.000 0.015 0.000 1.111 115 I HN 0.026 nan 8.210 nan 0.000 0.433 116 T N -0.961 113.596 114.554 0.004 0.000 3.087 116 T HA 0.227 4.577 4.350 0.000 0.000 0.351 116 T C -2.431 172.225 174.700 -0.073 0.000 1.520 116 T CA -1.003 61.097 62.100 0.001 0.000 1.111 116 T CB 1.635 70.579 68.868 0.126 0.000 1.353 116 T HN -0.292 nan 8.240 nan 0.000 0.481 117 P HA 0.121 nan 4.420 nan 0.000 0.222 117 P C 1.120 178.232 177.300 -0.314 0.000 1.147 117 P CA 0.808 63.726 63.100 -0.303 0.000 0.790 117 P CB -0.129 31.311 31.700 -0.434 0.000 0.780 118 F N -0.224 119.686 119.950 -0.067 0.000 2.641 118 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 118 F C 2.286 178.036 175.800 -0.084 0.000 1.146 118 F CA 0.462 58.409 58.000 -0.089 0.000 1.464 118 F CB -0.845 38.108 39.000 -0.078 0.000 1.101 118 F HN -0.062 nan 8.300 nan 0.000 0.585 119 A N 0.951 123.808 122.820 0.062 0.000 2.067 119 A HA -0.194 4.126 4.320 0.000 0.000 0.219 119 A C 2.230 179.817 177.584 0.005 0.000 1.158 119 A CA 1.391 53.445 52.037 0.028 0.000 0.661 119 A CB -0.849 18.154 19.000 0.004 0.000 0.801 119 A HN 0.569 nan 8.150 nan 0.000 0.452 120 M N -1.232 118.352 119.600 -0.025 0.000 2.539 120 M HA 0.041 4.521 4.480 0.000 0.000 0.261 120 M C 1.032 177.339 176.300 0.011 0.000 1.069 120 M CA 1.556 56.844 55.300 -0.020 0.000 1.081 120 M CB -0.487 32.082 32.600 -0.051 0.000 1.412 120 M HN 0.241 nan 8.290 nan 0.000 0.482 121 L N 0.302 121.497 121.223 -0.046 0.000 2.558 121 L HA 0.171 4.511 4.340 0.000 0.000 0.225 121 L C 1.378 178.336 176.870 0.147 0.000 1.128 121 L CA -0.341 54.411 54.840 -0.146 0.000 0.868 121 L CB -0.311 41.539 42.059 -0.349 0.000 1.006 121 L HN 0.370 nan 8.230 nan 0.000 0.454 122 S N 0.897 116.667 115.700 0.116 0.000 2.549 122 S HA 0.159 4.629 4.470 0.000 0.000 0.279 122 S C 0.890 175.585 174.600 0.159 0.000 1.321 122 S CA -0.402 57.876 58.200 0.129 0.000 1.054 122 S CB 0.509 63.752 63.200 0.071 0.000 0.899 122 S HN 0.311 nan 8.310 nan 0.000 0.497 123 R N 2.994 123.580 120.500 0.143 0.000 2.694 123 R HA 0.219 4.559 4.340 0.000 0.000 0.334 123 R C 0.091 176.420 176.300 0.048 0.000 1.143 123 R CA -0.282 55.870 56.100 0.086 0.000 1.073 123 R CB 0.298 30.617 30.300 0.032 0.000 1.366 123 R HN 0.443 nan 8.270 nan 0.000 0.577 124 S N 1.394 117.124 115.700 0.051 0.000 2.558 124 S HA 0.230 4.700 4.470 0.000 0.000 0.287 124 S C 0.340 174.958 174.600 0.030 0.000 1.321 124 S CA -0.112 58.111 58.200 0.038 0.000 1.048 124 S CB 0.870 64.093 63.200 0.038 0.000 0.844 124 S HN 0.480 nan 8.310 nan 0.000 0.512 125 A N 1.497 124.332 122.820 0.025 0.000 2.346 125 A HA 0.956 5.276 4.320 0.000 0.000 0.313 125 A C -0.485 177.115 177.584 0.026 0.000 1.140 125 A CA -0.431 51.620 52.037 0.023 0.000 0.826 125 A CB 1.482 20.490 19.000 0.015 0.000 1.332 125 A HN 1.268 nan 8.150 nan 0.000 0.457 126 A N -0.801 122.034 122.820 0.025 0.000 2.577 126 A HA 0.852 5.172 4.320 0.000 0.000 0.297 126 A C -0.237 177.359 177.584 0.020 0.000 1.060 126 A CA 0.237 52.289 52.037 0.025 0.000 0.697 126 A CB 0.951 19.968 19.000 0.029 0.000 1.281 126 A HN 2.601 nan 8.150 nan 0.000 0.402 127 G N -0.330 108.480 108.800 0.018 0.000 2.428 127 G HA2 0.560 4.520 3.960 0.000 0.000 0.305 127 G HA3 0.560 4.520 3.960 0.000 0.000 0.305 127 G C -1.885 173.023 174.900 0.012 0.000 1.260 127 G CA -0.370 44.738 45.100 0.013 0.000 0.853 127 G HN 0.947 nan 8.290 nan 0.000 0.480 128 I N 0.622 121.198 120.570 0.009 0.000 2.436 128 I HA 0.552 4.722 4.170 0.000 0.000 0.289 128 I C -0.010 176.116 176.117 0.014 0.000 1.010 128 I CA -0.658 60.648 61.300 0.010 0.000 1.098 128 I CB 2.227 40.228 38.000 0.001 0.000 1.266 128 I HN 0.442 nan 8.210 nan 0.000 0.434 129 R N 4.928 125.441 120.500 0.021 0.000 2.360 129 R HA 0.617 4.957 4.340 0.000 0.000 0.318 129 R C 0.609 176.925 176.300 0.026 0.000 0.950 129 R CA 0.404 56.518 56.100 0.023 0.000 0.837 129 R CB 1.235 31.552 30.300 0.030 0.000 1.165 129 R HN 0.884 nan 8.270 nan 0.000 0.458 130 G N 2.708 111.520 108.800 0.020 0.000 2.601 130 G HA2 -0.407 3.553 3.960 0.000 0.000 0.306 130 G HA3 -0.407 3.553 3.960 0.000 0.000 0.306 130 G C 0.163 175.075 174.900 0.020 0.000 1.172 130 G CA 0.608 45.721 45.100 0.021 0.000 0.966 130 G HN 0.941 nan 8.290 nan 0.000 0.542 131 S N -0.534 115.182 115.700 0.026 0.000 2.809 131 S HA 0.577 5.047 4.470 0.000 0.000 0.248 131 S C -0.023 174.596 174.600 0.031 0.000 1.071 131 S CA 0.813 59.028 58.200 0.025 0.000 1.059 131 S CB 0.836 64.053 63.200 0.028 0.000 0.923 131 S HN 0.935 nan 8.310 nan 0.000 0.516 132 T N 2.984 117.559 114.554 0.034 0.000 2.771 132 T HA 0.527 4.877 4.350 0.000 0.000 0.281 132 T C -0.680 174.037 174.700 0.028 0.000 0.982 132 T CA -0.480 61.644 62.100 0.040 0.000 0.978 132 T CB 1.403 70.310 68.868 0.065 0.000 0.930 132 T HN 0.323 nan 8.240 nan 0.000 0.447 133 L N 5.038 126.270 121.223 0.014 0.000 2.290 133 L HA 0.554 4.894 4.340 0.000 0.000 0.284 133 L C -0.854 176.033 176.870 0.029 0.000 1.078 133 L CA -0.217 54.627 54.840 0.008 0.000 0.815 133 L CB 0.067 42.114 42.059 -0.020 0.000 1.162 133 L HN 0.598 nan 8.230 nan 0.000 0.435 134 I N 6.739 127.330 120.570 0.034 0.000 2.406 134 I HA 0.414 4.584 4.170 0.000 0.000 0.290 134 I C -0.699 175.442 176.117 0.040 0.000 0.999 134 I CA -0.452 60.878 61.300 0.050 0.000 1.124 134 I CB 1.543 39.575 38.000 0.053 0.000 1.289 134 I HN 0.484 nan 8.210 nan 0.000 0.441 135 I N 5.623 126.220 120.570 0.045 0.000 2.478 135 I HA 0.298 4.468 4.170 0.000 0.000 0.287 135 I C -0.713 175.429 176.117 0.042 0.000 1.042 135 I CA -0.790 60.533 61.300 0.037 0.000 1.067 135 I CB 1.753 39.772 38.000 0.031 0.000 1.233 135 I HN 0.472 nan 8.210 nan 0.000 0.431 136 N N 7.699 126.421 118.700 0.037 0.000 2.488 136 N HA 0.547 5.287 4.740 0.000 0.000 0.274 136 N C -0.687 174.845 175.510 0.037 0.000 1.111 136 N CA 0.061 53.133 53.050 0.036 0.000 0.974 136 N CB 1.284 39.790 38.487 0.031 0.000 1.089 136 N HN 0.521 nan 8.380 nan 0.000 0.465 137 M N 1.487 121.109 119.600 0.038 0.000 2.658 137 M HA 0.490 4.970 4.480 0.000 0.000 0.295 137 M C -2.464 173.857 176.300 0.035 0.000 1.248 137 M CA -1.953 53.368 55.300 0.036 0.000 0.843 137 M CB 2.617 35.238 32.600 0.035 0.000 1.749 137 M HN 0.181 nan 8.290 nan 0.000 0.464 138 P HA 0.163 nan 4.420 nan 0.000 0.274 138 P C 0.450 177.766 177.300 0.027 0.000 1.237 138 P CA -0.201 62.918 63.100 0.031 0.000 0.793 138 P CB 0.395 32.113 31.700 0.030 0.000 0.977 139 G N 0.791 109.605 108.800 0.023 0.000 2.598 139 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 139 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 139 G C 0.339 175.247 174.900 0.013 0.000 1.131 139 G CA 0.005 45.116 45.100 0.018 0.000 0.785 139 G HN 0.507 nan 8.290 nan 0.000 0.539 140 N N 1.223 119.929 118.700 0.010 0.000 2.492 140 N HA 0.111 4.851 4.740 0.000 0.000 0.260 140 N C -1.900 173.616 175.510 0.010 0.000 1.215 140 N CA -1.275 51.778 53.050 0.006 0.000 0.923 140 N CB 1.220 39.708 38.487 0.003 0.000 1.092 140 N HN -0.068 nan 8.380 nan 0.000 0.448 141 P HA -0.094 nan 4.420 nan 0.000 0.215 141 P C 0.881 178.188 177.300 0.011 0.000 1.157 141 P CA 1.248 64.354 63.100 0.011 0.000 0.868 141 P CB 0.303 32.008 31.700 0.008 0.000 0.788 142 N N -0.372 118.334 118.700 0.009 0.000 2.166 142 N HA -0.124 4.616 4.740 0.000 0.000 0.186 142 N C 1.745 177.263 175.510 0.014 0.000 1.019 142 N CA 1.465 54.521 53.050 0.011 0.000 0.856 142 N CB -0.825 37.667 38.487 0.009 0.000 0.993 142 N HN 0.062 nan 8.380 nan 0.000 0.426 143 A N 1.133 123.962 122.820 0.015 0.000 1.892 143 A HA -0.150 4.170 4.320 0.000 0.000 0.218 143 A C 2.513 180.109 177.584 0.019 0.000 1.188 143 A CA 1.785 53.833 52.037 0.018 0.000 0.631 143 A CB -0.901 18.111 19.000 0.019 0.000 0.822 143 A HN 0.127 nan 8.150 nan 0.000 0.447 144 V N -0.266 119.660 119.914 0.020 0.000 2.407 144 V HA -0.240 3.880 4.120 0.000 0.000 0.248 144 V C 2.981 179.086 176.094 0.019 0.000 1.055 144 V CA 1.953 64.266 62.300 0.021 0.000 1.049 144 V CB -1.468 30.369 31.823 0.023 0.000 0.662 144 V HN 0.630 nan 8.190 nan 0.000 0.455 145 A N -0.119 122.711 122.820 0.017 0.000 1.898 145 A HA -0.223 4.097 4.320 0.000 0.000 0.216 145 A C 2.201 179.795 177.584 0.016 0.000 1.181 145 A CA 1.869 53.915 52.037 0.015 0.000 0.620 145 A CB -0.441 18.567 19.000 0.013 0.000 0.819 145 A HN 0.596 nan 8.150 nan 0.000 0.442 146 E N -0.865 119.344 120.200 0.016 0.000 2.047 146 E HA -0.160 4.190 4.350 0.000 0.000 0.191 146 E C 2.076 178.687 176.600 0.018 0.000 0.987 146 E CA 1.403 57.813 56.400 0.016 0.000 0.799 146 E CB -0.358 29.352 29.700 0.016 0.000 0.752 146 E HN 0.651 nan 8.360 nan 0.000 0.449 147 C N 0.265 119.576 119.300 0.020 0.000 2.413 147 C HA -0.130 4.330 4.460 0.000 0.000 0.276 147 C C 2.704 177.707 174.990 0.022 0.000 1.248 147 C CA 0.752 59.783 59.018 0.022 0.000 1.742 147 C CB -0.560 27.194 27.740 0.024 0.000 2.017 147 C HN 0.473 nan 8.230 nan 0.000 0.481 148 M N 0.916 120.528 119.600 0.020 0.000 2.175 148 M HA -0.093 4.387 4.480 0.000 0.000 0.264 148 M C 2.078 178.388 176.300 0.017 0.000 1.063 148 M CA 1.565 56.875 55.300 0.018 0.000 1.119 148 M CB -0.669 31.941 32.600 0.016 0.000 1.377 148 M HN 0.428 nan 8.290 nan 0.000 0.415 149 E N -0.502 119.708 120.200 0.018 0.000 2.085 149 E HA -0.208 4.142 4.350 0.000 0.000 0.194 149 E C 1.800 178.413 176.600 0.020 0.000 0.994 149 E CA 1.335 57.745 56.400 0.017 0.000 0.801 149 E CB -0.123 29.587 29.700 0.016 0.000 0.743 149 E HN 0.621 nan 8.360 nan 0.000 0.453 150 A N 0.574 123.408 122.820 0.024 0.000 1.930 150 A HA -0.092 4.228 4.320 0.000 0.000 0.217 150 A C 2.085 179.689 177.584 0.033 0.000 1.175 150 A CA 0.889 52.944 52.037 0.030 0.000 0.627 150 A CB -0.335 18.686 19.000 0.034 0.000 0.815 150 A HN 0.278 nan 8.150 nan 0.000 0.443 151 L N -1.143 120.096 121.223 0.028 0.000 2.375 151 L HA 0.011 4.351 4.340 0.000 0.000 0.215 151 L C 2.244 179.125 176.870 0.018 0.000 1.108 151 L CA -0.044 54.810 54.840 0.025 0.000 0.830 151 L CB -0.335 41.736 42.059 0.020 0.000 0.959 151 L HN 0.278 nan 8.230 nan 0.000 0.457 152 L N 1.342 122.575 121.223 0.017 0.000 2.043 152 L HA -0.146 4.194 4.340 0.000 0.000 0.212 152 L C -0.255 176.625 176.870 0.016 0.000 1.075 152 L CA 2.221 57.069 54.840 0.014 0.000 0.752 152 L CB -1.640 40.428 42.059 0.014 0.000 0.891 152 L HN 0.134 nan 8.230 nan 0.000 0.432 153 P HA -0.084 nan 4.420 nan 0.000 0.221 153 P C 0.750 178.065 177.300 0.025 0.000 1.145 153 P CA 1.643 64.755 63.100 0.019 0.000 0.795 153 P CB 0.024 31.735 31.700 0.019 0.000 0.775 154 A N -2.419 120.419 122.820 0.029 0.000 2.498 154 A HA 0.182 4.502 4.320 0.000 0.000 0.238 154 A C 1.554 179.158 177.584 0.034 0.000 1.225 154 A CA -0.088 51.977 52.037 0.048 0.000 0.978 154 A CB -0.727 18.300 19.000 0.045 0.000 1.142 154 A HN 0.042 nan 8.150 nan 0.000 0.552 155 L N 0.550 121.777 121.223 0.006 0.000 2.201 155 L HA 0.009 4.349 4.340 0.000 0.000 0.212 155 L C 2.150 178.975 176.870 -0.076 0.000 1.105 155 L CA 2.202 57.022 54.840 -0.033 0.000 0.775 155 L CB -0.393 41.646 42.059 -0.033 0.000 0.913 155 L HN 0.482 nan 8.230 nan 0.000 0.440 156 K N -1.680 118.698 120.400 -0.037 0.000 2.025 156 K HA -0.264 4.056 4.320 0.000 0.000 0.207 156 K C 2.247 178.847 176.600 -0.001 0.000 1.049 156 K CA 1.472 57.729 56.287 -0.051 0.000 0.933 156 K CB -0.266 32.254 32.500 0.032 0.000 0.714 156 K HN 0.359 nan 8.250 nan 0.000 0.438 157 H N 0.386 119.425 119.070 -0.051 0.000 2.421 157 H HA 0.031 4.587 4.556 0.000 0.000 0.298 157 H C 1.637 176.935 175.328 -0.049 0.000 1.087 157 H CA 1.587 57.616 56.048 -0.032 0.000 1.330 157 H CB -0.195 29.558 29.762 -0.016 0.000 1.388 157 H HN 0.377 nan 8.280 nan 0.000 0.526 158 A N 0.261 123.019 122.820 -0.104 0.000 1.902 158 A HA -0.094 4.226 4.320 0.000 0.000 0.217 158 A C 2.531 180.012 177.584 -0.170 0.000 1.181 158 A CA 1.501 53.446 52.037 -0.152 0.000 0.623 158 A CB -0.786 18.156 19.000 -0.097 0.000 0.818 158 A HN 0.449 nan 8.150 nan 0.000 0.443 159 L N -1.012 120.074 121.223 -0.229 0.000 2.156 159 L HA -0.116 4.224 4.340 0.000 0.000 0.208 159 L C 2.582 179.355 176.870 -0.161 0.000 1.095 159 L CA 1.352 55.995 54.840 -0.328 0.000 0.770 159 L CB -0.394 41.157 42.059 -0.847 0.000 0.914 159 L HN 0.359 nan 8.230 nan 0.000 0.439 160 K N 0.107 120.460 120.400 -0.078 0.000 2.002 160 K HA -0.205 4.115 4.320 0.000 0.000 0.209 160 K C 2.176 178.774 176.600 -0.004 0.000 1.048 160 K CA 1.538 57.868 56.287 0.071 0.000 0.930 160 K CB -0.030 32.555 32.500 0.140 0.000 0.714 160 K HN 0.367 nan 8.250 nan 0.000 0.438 161 Q N 0.176 119.902 119.800 -0.123 0.000 2.124 161 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 161 Q C 2.118 178.078 176.000 -0.068 0.000 0.977 161 Q CA 1.311 57.032 55.803 -0.137 0.000 0.850 161 Q CB -0.071 28.513 28.738 -0.256 0.000 0.901 161 Q HN 0.380 nan 8.270 nan 0.000 0.429 162 I N 0.677 121.213 120.570 -0.056 0.000 2.286 162 I HA -0.257 3.913 4.170 0.000 0.000 0.245 162 I C 2.518 178.639 176.117 0.007 0.000 1.104 162 I CA 0.987 62.272 61.300 -0.025 0.000 1.397 162 I CB -0.220 37.764 38.000 -0.027 0.000 1.072 162 I HN 0.136 nan 8.210 nan 0.000 0.417 163 K N 0.952 121.372 120.400 0.034 0.000 2.057 163 K HA -0.035 4.285 4.320 0.000 0.000 0.207 163 K C 0.847 177.467 176.600 0.033 0.000 1.049 163 K CA 1.444 57.764 56.287 0.055 0.000 0.931 163 K CB 0.090 32.655 32.500 0.109 0.000 0.714 163 K HN 0.421 nan 8.250 nan 0.000 0.440 164 G N 0.000 108.814 108.800 0.024 0.000 5.446 164 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 164 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 164 G CA 0.000 nan 45.100 nan 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925