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 3k77_1_F DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS CSSQDSTHCA ENLLKADTYR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE PP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.424 177.300 0.206 0.000 1.155 2 P CA 0.000 63.179 63.100 0.131 0.000 0.800 2 P CB 0.000 31.747 31.700 0.079 0.000 0.726 3 E N 1.899 122.224 120.200 0.208 0.000 2.415 3 E HA 0.148 4.498 4.350 0.000 0.000 0.263 3 E C -0.250 176.395 176.600 0.074 0.000 0.995 3 E CA -0.092 56.374 56.400 0.110 0.000 0.915 3 E CB 0.582 30.322 29.700 0.067 0.000 0.951 3 E HN 0.308 nan 8.360 nan 0.000 0.449 4 I N 5.090 125.700 120.570 0.067 0.000 2.474 4 I HA 0.107 4.277 4.170 0.000 0.000 0.287 4 I C 0.677 176.839 176.117 0.075 0.000 1.048 4 I CA -0.150 61.202 61.300 0.087 0.000 1.383 4 I CB 0.671 38.743 38.000 0.120 0.000 1.412 4 I HN 0.322 nan 8.210 nan 0.000 0.531 5 R N 6.962 127.495 120.500 0.056 0.000 2.349 5 R HA 0.559 4.899 4.340 0.000 0.000 0.299 5 R C -1.086 175.237 176.300 0.038 0.000 1.027 5 R CA -0.737 55.391 56.100 0.045 0.000 0.958 5 R CB 0.898 31.219 30.300 0.035 0.000 1.047 5 R HN 0.503 nan 8.270 nan 0.000 0.468 6 L N 3.172 124.419 121.223 0.039 0.000 2.296 6 L HA 0.405 4.745 4.340 0.000 0.000 0.286 6 L C 1.679 178.564 176.870 0.025 0.000 1.023 6 L CA -0.517 54.335 54.840 0.021 0.000 0.812 6 L CB 1.731 43.807 42.059 0.028 0.000 1.223 6 L HN 0.655 nan 8.230 nan 0.000 0.421 7 R N 2.366 122.885 120.500 0.033 0.000 2.051 7 R HA 0.046 4.386 4.340 0.000 0.000 0.225 7 R C 0.299 176.685 176.300 0.143 0.000 1.155 7 R CA 0.819 56.971 56.100 0.086 0.000 0.945 7 R CB 0.318 30.694 30.300 0.128 0.000 0.840 7 R HN 0.834 nan 8.270 nan 0.000 0.432 8 H N -2.338 116.716 119.070 -0.025 0.000 2.960 8 H HA 0.248 4.804 4.556 0.000 0.000 0.323 8 H C -1.517 173.779 175.328 -0.053 0.000 1.326 8 H CA -0.804 55.223 56.048 -0.035 0.000 1.124 8 H CB 1.022 30.767 29.762 -0.029 0.000 1.853 8 H HN -0.071 nan 8.280 nan 0.000 0.536 9 V N 2.371 122.195 119.914 -0.151 0.000 2.385 9 V HA 0.066 4.187 4.120 0.000 0.000 0.269 9 V C 1.363 177.308 176.094 -0.250 0.000 1.043 9 V CA -0.320 61.841 62.300 -0.232 0.000 0.906 9 V CB 0.888 32.621 31.823 -0.149 0.000 0.995 9 V HN 0.632 nan 8.190 nan 0.000 0.467 10 V N 3.604 123.315 119.914 -0.338 0.000 2.446 10 V HA 0.028 4.148 4.120 0.000 0.000 0.244 10 V C 0.955 177.008 176.094 -0.069 0.000 1.039 10 V CA 1.572 63.764 62.300 -0.180 0.000 1.045 10 V CB 0.170 31.895 31.823 -0.162 0.000 0.681 10 V HN 0.975 nan 8.190 nan 0.000 0.459 11 S N -2.225 113.406 115.700 -0.115 0.000 2.588 11 S HA 0.598 5.068 4.470 0.000 0.000 0.269 11 S C -1.322 173.193 174.600 -0.142 0.000 1.157 11 S CA -0.654 57.493 58.200 -0.089 0.000 0.824 11 S CB 1.994 65.155 63.200 -0.064 0.000 1.126 11 S HN 0.214 nan 8.310 nan 0.000 0.464 12 C N 1.974 121.213 119.300 -0.102 0.000 2.752 12 C HA 0.714 5.175 4.460 0.000 0.000 0.360 12 C C 1.503 176.489 174.990 -0.007 0.000 1.081 12 C CA 0.272 59.226 59.018 -0.107 0.000 1.272 12 C CB 0.872 28.526 27.740 -0.144 0.000 1.754 12 C HN 1.398 nan 8.230 nan 0.000 0.483 13 S N 2.865 118.591 115.700 0.044 0.000 2.461 13 S HA 0.169 4.639 4.470 0.000 0.000 0.228 13 S C 0.497 175.145 174.600 0.080 0.000 1.005 13 S CA 0.959 59.194 58.200 0.059 0.000 0.942 13 S CB -0.049 63.189 63.200 0.064 0.000 0.776 13 S HN 1.602 nan 8.310 nan 0.000 0.514 14 S N 0.272 116.060 115.700 0.147 0.000 2.579 14 S HA 0.462 4.932 4.470 0.000 0.000 0.290 14 S C -1.758 172.995 174.600 0.256 0.000 1.123 14 S CA -0.709 57.564 58.200 0.121 0.000 0.894 14 S CB 1.264 64.480 63.200 0.027 0.000 1.095 14 S HN 0.766 nan 8.310 nan 0.000 0.450 15 Q N 2.357 122.269 119.800 0.186 0.000 2.482 15 Q HA 0.589 4.929 4.340 0.000 0.000 0.286 15 Q C -1.730 174.344 176.000 0.124 0.000 1.007 15 Q CA -0.933 55.028 55.803 0.264 0.000 0.801 15 Q CB 1.286 30.213 28.738 0.315 0.000 1.455 15 Q HN 0.487 nan 8.270 nan 0.000 0.398 16 D N 0.077 120.555 120.400 0.129 0.000 2.348 16 D HA 0.213 4.853 4.640 0.000 0.000 0.249 16 D C 0.792 177.122 176.300 0.051 0.000 1.110 16 D CA 0.313 54.362 54.000 0.081 0.000 0.967 16 D CB 1.453 42.334 40.800 0.134 0.000 1.139 16 D HN 0.620 nan 8.370 nan 0.000 0.466 17 S N -0.432 115.270 115.700 0.004 0.000 2.406 17 S HA -0.134 4.336 4.470 0.000 0.000 0.228 17 S C 1.675 176.240 174.600 -0.059 0.000 1.020 17 S CA 1.447 59.637 58.200 -0.018 0.000 0.965 17 S CB -0.569 62.618 63.200 -0.022 0.000 0.798 17 S HN 0.654 nan 8.310 nan 0.000 0.488 18 T N -0.393 114.069 114.554 -0.154 0.000 2.988 18 T HA 0.080 4.430 4.350 0.000 0.000 0.240 18 T C 0.673 175.214 174.700 -0.265 0.000 1.014 18 T CA 0.321 62.255 62.100 -0.277 0.000 1.155 18 T CB -0.628 67.953 68.868 -0.479 0.000 0.872 18 T HN 0.487 nan 8.240 nan 0.000 0.440 19 H N 2.838 121.944 119.070 0.059 0.000 2.855 19 H HA 0.431 4.987 4.556 0.000 0.000 0.238 19 H C 0.627 176.060 175.328 0.176 0.000 1.847 19 H CA -0.916 55.187 56.048 0.091 0.000 1.368 19 H CB -1.274 28.511 29.762 0.039 0.000 1.758 19 H HN 0.541 nan 8.280 nan 0.000 0.546 20 C N -1.423 118.010 119.300 0.221 0.000 2.335 20 C HA 0.710 5.170 4.460 0.000 0.000 0.363 20 C C 2.156 177.252 174.990 0.176 0.000 1.198 20 C CA -0.388 58.760 59.018 0.216 0.000 2.279 20 C CB 0.916 28.707 27.740 0.085 0.000 2.334 20 C HN 0.639 nan 8.230 nan 0.000 0.559 21 A N 0.104 122.895 122.820 -0.049 0.000 1.948 21 A HA 0.025 4.345 4.320 0.000 0.000 0.220 21 A C 2.181 179.654 177.584 -0.184 0.000 1.177 21 A CA 2.801 54.590 52.037 -0.413 0.000 0.636 21 A CB -1.508 17.149 19.000 -0.571 0.000 0.815 21 A HN 1.406 nan 8.150 nan 0.000 0.449 22 E N 0.444 120.598 120.200 -0.077 0.000 2.209 22 E HA -0.264 4.086 4.350 0.000 0.000 0.196 22 E C 1.578 178.177 176.600 -0.001 0.000 0.993 22 E CA 1.559 57.939 56.400 -0.034 0.000 0.819 22 E CB -1.073 28.623 29.700 -0.008 0.000 0.745 22 E HN 0.701 nan 8.360 nan 0.000 0.477 23 N N -0.270 118.452 118.700 0.036 0.000 2.520 23 N HA 0.001 4.741 4.740 0.000 0.000 0.185 23 N C 1.522 177.081 175.510 0.081 0.000 1.068 23 N CA 0.782 53.877 53.050 0.075 0.000 0.911 23 N CB 0.030 38.600 38.487 0.139 0.000 0.961 23 N HN 0.498 nan 8.380 nan 0.000 0.446 24 L N -0.185 121.072 121.223 0.056 0.000 2.529 24 L HA 0.153 4.493 4.340 0.000 0.000 0.223 24 L C 1.731 178.639 176.870 0.063 0.000 1.113 24 L CA 0.072 54.958 54.840 0.077 0.000 0.861 24 L CB -0.082 41.999 42.059 0.037 0.000 1.012 24 L HN 0.065 nan 8.230 nan 0.000 0.461 25 L N -0.474 120.766 121.223 0.028 0.000 2.191 25 L HA -0.099 4.241 4.340 0.000 0.000 0.212 25 L C 0.936 177.828 176.870 0.038 0.000 1.103 25 L CA 1.352 56.209 54.840 0.029 0.000 0.769 25 L CB -0.240 41.825 42.059 0.011 0.000 0.908 25 L HN 0.140 nan 8.230 nan 0.000 0.438 26 K N -1.043 119.371 120.400 0.024 0.000 2.471 26 K HA 0.402 4.722 4.320 0.000 0.000 0.252 26 K C 0.329 176.918 176.600 -0.018 0.000 0.938 26 K CA -0.092 56.194 56.287 -0.000 0.000 0.796 26 K CB 2.198 34.679 32.500 -0.031 0.000 1.161 26 K HN -0.169 nan 8.250 nan 0.000 0.425 27 A N 2.508 125.315 122.820 -0.023 0.000 2.067 27 A HA -0.123 4.197 4.320 0.000 0.000 0.219 27 A C 1.273 178.706 177.584 -0.252 0.000 1.158 27 A CA 1.338 53.328 52.037 -0.078 0.000 0.661 27 A CB -0.144 18.792 19.000 -0.106 0.000 0.801 27 A HN 0.751 nan 8.150 nan 0.000 0.452 28 D N -0.066 120.179 120.400 -0.258 0.000 2.228 28 D HA -0.118 4.522 4.640 0.000 0.000 0.203 28 D C 1.770 177.559 176.300 -0.852 0.000 0.988 28 D CA 1.863 55.608 54.000 -0.425 0.000 0.864 28 D CB -0.289 40.365 40.800 -0.242 0.000 0.928 28 D HN 0.461 nan 8.370 nan 0.000 0.469 29 T N -0.705 113.529 114.554 -0.533 0.000 2.904 29 T HA -0.147 4.203 4.350 0.000 0.000 0.267 29 T C 0.659 175.117 174.700 -0.403 0.000 1.059 29 T CA 0.476 62.324 62.100 -0.420 0.000 1.137 29 T CB -0.244 68.544 68.868 -0.134 0.000 0.879 29 T HN 0.336 nan 8.240 nan 0.000 0.467 30 Y N 0.234 120.550 120.300 0.026 0.000 4.490 30 Y HA -0.238 4.312 4.550 0.000 0.000 0.233 30 Y C 0.660 176.611 175.900 0.085 0.000 1.101 30 Y CA -0.365 57.762 58.100 0.045 0.000 2.010 30 Y CB -2.202 36.273 38.460 0.024 0.000 1.622 30 Y HN 0.170 nan 8.280 nan 0.000 0.675 31 R N 1.036 121.632 120.500 0.159 0.000 2.540 31 R HA 0.594 4.934 4.340 0.000 0.000 0.287 31 R C -0.158 176.264 176.300 0.203 0.000 0.980 31 R CA -0.894 55.309 56.100 0.171 0.000 0.966 31 R CB 1.392 31.762 30.300 0.117 0.000 1.106 31 R HN 0.086 nan 8.270 nan 0.000 0.480 32 K N 1.000 121.544 120.400 0.241 0.000 2.166 32 K HA 0.288 4.608 4.320 0.000 0.000 0.245 32 K C -1.222 175.557 176.600 0.298 0.000 0.967 32 K CA -0.725 55.696 56.287 0.222 0.000 0.863 32 K CB 1.481 34.038 32.500 0.095 0.000 1.107 32 K HN 0.411 nan 8.250 nan 0.000 0.436 33 W N 2.965 124.295 121.300 0.050 0.000 2.475 33 W HA 0.392 5.052 4.660 0.000 0.000 0.317 33 W C -0.922 175.576 176.519 -0.035 0.000 1.046 33 W CA -0.592 56.767 57.345 0.025 0.000 1.215 33 W CB 0.853 30.310 29.460 -0.005 0.000 1.335 33 W HN 0.428 nan 8.180 nan 0.000 0.471 34 R N 3.839 124.119 120.500 -0.367 0.000 2.808 34 R HA 0.733 5.073 4.340 0.000 0.000 0.272 34 R C -0.528 175.449 176.300 -0.538 0.000 0.995 34 R CA -1.138 54.606 56.100 -0.594 0.000 0.917 34 R CB 1.961 32.080 30.300 -0.301 0.000 1.217 34 R HN 0.579 nan 8.270 nan 0.000 0.471 35 A N 0.734 123.176 122.820 -0.630 0.000 2.425 35 A HA 0.377 4.697 4.320 0.000 0.000 0.242 35 A C 1.146 178.623 177.584 -0.179 0.000 1.077 35 A CA 0.568 52.346 52.037 -0.432 0.000 0.781 35 A CB 0.459 19.103 19.000 -0.592 0.000 1.020 35 A HN 0.901 nan 8.150 nan 0.000 0.494 36 A N 0.917 123.689 122.820 -0.081 0.000 1.972 36 A HA 0.075 4.395 4.320 0.000 0.000 0.219 36 A C 1.061 178.626 177.584 -0.032 0.000 1.169 36 A CA 1.477 53.500 52.037 -0.023 0.000 0.635 36 A CB -0.136 18.865 19.000 0.002 0.000 0.810 36 A HN 0.578 nan 8.150 nan 0.000 0.446 37 K N -1.914 118.451 120.400 -0.057 0.000 2.508 37 K HA 0.667 4.987 4.320 0.000 0.000 0.260 37 K C -0.625 175.955 176.600 -0.034 0.000 0.949 37 K CA -0.212 56.056 56.287 -0.032 0.000 0.834 37 K CB 1.651 34.144 32.500 -0.012 0.000 1.365 37 K HN 0.174 nan 8.250 nan 0.000 0.437 38 A N -0.085 122.734 122.820 -0.001 0.000 2.445 38 A HA 0.496 4.816 4.320 0.000 0.000 0.242 38 A C 1.062 178.675 177.584 0.049 0.000 1.075 38 A CA 1.093 53.150 52.037 0.033 0.000 0.777 38 A CB -0.417 18.602 19.000 0.030 0.000 1.013 38 A HN 1.069 nan 8.150 nan 0.000 0.493 39 G N 0.413 109.267 108.800 0.089 0.000 2.157 39 G HA2 -0.190 3.771 3.960 0.000 0.000 0.248 39 G HA3 -0.190 3.771 3.960 0.000 0.000 0.248 39 G C -0.035 174.916 174.900 0.085 0.000 0.979 39 G CA 0.378 45.522 45.100 0.072 0.000 0.650 39 G HN 0.864 nan 8.290 nan 0.000 0.529 40 E N 0.532 120.807 120.200 0.126 0.000 2.180 40 E HA 0.272 4.622 4.350 0.000 0.000 0.283 40 E C 1.133 177.876 176.600 0.239 0.000 1.061 40 E CA -0.367 56.110 56.400 0.128 0.000 0.861 40 E CB 0.907 30.641 29.700 0.058 0.000 1.056 40 E HN 0.308 nan 8.360 nan 0.000 0.407 41 K N 1.155 121.625 120.400 0.118 0.000 2.147 41 K HA -0.084 4.236 4.320 0.000 0.000 0.205 41 K C 1.099 177.764 176.600 0.107 0.000 1.049 41 K CA 1.219 57.538 56.287 0.052 0.000 0.936 41 K CB 0.137 32.630 32.500 -0.013 0.000 0.722 41 K HN 0.581 nan 8.250 nan 0.000 0.446 42 T N -1.815 112.851 114.554 0.187 0.000 2.868 42 T HA 0.604 4.954 4.350 0.000 0.000 0.306 42 T C -0.598 174.216 174.700 0.190 0.000 1.224 42 T CA -1.110 61.131 62.100 0.235 0.000 1.012 42 T CB 1.733 70.662 68.868 0.101 0.000 1.221 42 T HN 0.147 nan 8.240 nan 0.000 0.499 43 I N -1.682 118.989 120.570 0.170 0.000 3.102 43 I HA 0.908 5.078 4.170 0.000 0.000 0.310 43 I C -1.118 175.146 176.117 0.244 0.000 1.246 43 I CA -0.928 60.434 61.300 0.103 0.000 0.979 43 I CB 2.087 40.002 38.000 -0.141 0.000 1.267 43 I HN 0.804 nan 8.210 nan 0.000 0.451 44 S N 2.120 118.015 115.700 0.325 0.000 2.541 44 S HA 0.860 5.330 4.470 0.000 0.000 0.271 44 S C -1.293 173.322 174.600 0.024 0.000 1.133 44 S CA -0.395 57.933 58.200 0.213 0.000 0.876 44 S CB 2.019 65.243 63.200 0.041 0.000 1.105 44 S HN 1.241 nan 8.310 nan 0.000 0.470 45 V N 0.815 120.598 119.914 -0.218 0.000 2.888 45 V HA 0.848 4.968 4.120 0.000 0.000 0.309 45 V C -1.174 174.730 176.094 -0.316 0.000 1.114 45 V CA -0.755 61.291 62.300 -0.422 0.000 0.940 45 V CB 1.408 32.715 31.823 -0.861 0.000 1.021 45 V HN 0.582 nan 8.190 nan 0.000 0.426 46 V N 5.327 125.073 119.914 -0.280 0.000 2.370 46 V HA 0.529 4.649 4.120 0.000 0.000 0.283 46 V C -0.088 175.862 176.094 -0.241 0.000 1.023 46 V CA -0.367 61.786 62.300 -0.245 0.000 0.857 46 V CB 1.314 33.022 31.823 -0.190 0.000 0.985 46 V HN 0.803 nan 8.190 nan 0.000 0.443 47 L N 4.149 125.238 121.223 -0.223 0.000 2.317 47 L HA 0.597 4.937 4.340 0.000 0.000 0.281 47 L C -0.166 176.573 176.870 -0.220 0.000 1.024 47 L CA -0.662 54.040 54.840 -0.229 0.000 0.810 47 L CB 1.731 43.689 42.059 -0.169 0.000 1.240 47 L HN 0.579 nan 8.230 nan 0.000 0.427 48 Q N 3.166 122.798 119.800 -0.281 0.000 2.303 48 Q HA 0.464 4.805 4.340 0.000 0.000 0.257 48 Q C -1.059 174.884 176.000 -0.095 0.000 0.941 48 Q CA -0.227 55.459 55.803 -0.194 0.000 0.931 48 Q CB 1.106 29.676 28.738 -0.280 0.000 1.215 48 Q HN 0.473 nan 8.270 nan 0.000 0.437 49 L N 3.270 124.457 121.223 -0.060 0.000 2.453 49 L HA 0.217 4.557 4.340 0.000 0.000 0.261 49 L C 1.208 178.085 176.870 0.011 0.000 1.179 49 L CA -0.272 54.551 54.840 -0.028 0.000 0.813 49 L CB 0.448 42.490 42.059 -0.028 0.000 1.110 49 L HN 0.815 nan 8.230 nan 0.000 0.466 50 E N 0.648 120.860 120.200 0.021 0.000 2.106 50 E HA -0.128 4.222 4.350 0.000 0.000 0.192 50 E C -0.330 176.286 176.600 0.026 0.000 0.984 50 E CA 1.237 57.655 56.400 0.031 0.000 0.806 50 E CB 0.248 29.965 29.700 0.029 0.000 0.750 50 E HN 0.525 nan 8.360 nan 0.000 0.458 51 K N -0.236 120.177 120.400 0.022 0.000 2.509 51 K HA 0.371 4.691 4.320 0.000 0.000 0.266 51 K C -0.969 175.643 176.600 0.020 0.000 0.987 51 K CA -0.807 55.492 56.287 0.019 0.000 0.868 51 K CB 1.453 33.963 32.500 0.016 0.000 1.421 51 K HN -0.231 nan 8.250 nan 0.000 0.444 52 E N 1.233 121.440 120.200 0.012 0.000 2.376 52 E HA 0.030 4.380 4.350 0.000 0.000 0.266 52 E C -0.850 175.757 176.600 0.013 0.000 1.009 52 E CA 0.316 56.722 56.400 0.010 0.000 0.902 52 E CB 0.601 30.288 29.700 -0.021 0.000 0.972 52 E HN 0.406 nan 8.360 nan 0.000 0.439 53 E N 2.675 122.898 120.200 0.037 0.000 2.413 53 E HA 0.110 4.460 4.350 0.000 0.000 0.277 53 E C -1.239 175.415 176.600 0.091 0.000 0.958 53 E CA -0.801 55.632 56.400 0.054 0.000 0.779 53 E CB 1.932 31.673 29.700 0.069 0.000 1.278 53 E HN 0.418 nan 8.360 nan 0.000 0.456 54 Q N 1.887 121.745 119.800 0.096 0.000 2.256 54 Q HA 0.395 4.735 4.340 0.000 0.000 0.254 54 Q C -1.065 175.058 176.000 0.205 0.000 0.916 54 Q CA -0.388 55.502 55.803 0.145 0.000 0.932 54 Q CB 0.771 29.573 28.738 0.106 0.000 1.207 54 Q HN 0.443 nan 8.270 nan 0.000 0.426 55 I N 3.634 124.359 120.570 0.259 0.000 2.315 55 I HA 0.107 4.277 4.170 0.000 0.000 0.291 55 I C 0.371 176.661 176.117 0.290 0.000 1.006 55 I CA -0.315 61.153 61.300 0.280 0.000 1.265 55 I CB 1.041 39.205 38.000 0.273 0.000 1.387 55 I HN 0.837 nan 8.210 nan 0.000 0.475 56 H N 3.806 123.006 119.070 0.217 0.000 2.476 56 H HA 0.235 4.791 4.556 0.000 0.000 0.292 56 H C 0.536 175.986 175.328 0.202 0.000 1.019 56 H CA 0.554 56.712 56.048 0.184 0.000 1.330 56 H CB 0.724 30.583 29.762 0.161 0.000 1.451 56 H HN 0.564 nan 8.280 nan 0.000 0.535 57 S N -0.402 115.498 115.700 0.332 0.000 2.570 57 S HA 0.596 5.066 4.470 0.000 0.000 0.270 57 S C -2.040 172.783 174.600 0.371 0.000 1.149 57 S CA -0.534 57.846 58.200 0.301 0.000 0.837 57 S CB 1.437 64.827 63.200 0.317 0.000 1.124 57 S HN 0.017 nan 8.310 nan 0.000 0.465 58 V N 3.473 123.573 119.914 0.310 0.000 2.569 58 V HA 0.483 4.603 4.120 0.000 0.000 0.301 58 V C -1.508 174.732 176.094 0.243 0.000 1.044 58 V CA -0.834 61.574 62.300 0.181 0.000 0.874 58 V CB 1.949 33.871 31.823 0.165 0.000 1.002 58 V HN 0.916 nan 8.190 nan 0.000 0.424 59 D N 5.134 125.610 120.400 0.127 0.000 2.168 59 D HA 0.578 5.218 4.640 0.000 0.000 0.246 59 D C -0.500 175.804 176.300 0.007 0.000 1.050 59 D CA -0.225 53.877 54.000 0.169 0.000 0.857 59 D CB 2.502 43.491 40.800 0.314 0.000 1.169 59 D HN 0.245 nan 8.370 nan 0.000 0.453 60 I N 1.015 121.606 120.570 0.036 0.000 2.447 60 I HA 0.328 4.498 4.170 0.000 0.000 0.287 60 I C 0.553 176.446 176.117 -0.374 0.000 1.023 60 I CA -0.733 60.481 61.300 -0.143 0.000 1.083 60 I CB 1.788 39.911 38.000 0.205 0.000 1.245 60 I HN 0.290 nan 8.210 nan 0.000 0.434 61 G N 4.730 112.931 108.800 -0.998 0.000 2.377 61 G HA2 0.237 4.197 3.960 0.000 0.000 0.316 61 G HA3 0.237 4.197 3.960 0.000 0.000 0.316 61 G C -0.136 174.549 174.900 -0.359 0.000 1.115 61 G CA -0.300 44.312 45.100 -0.814 0.000 0.952 61 G HN 0.609 nan 8.290 nan 0.000 0.441 62 N N 0.977 119.579 118.700 -0.164 0.000 2.317 62 N HA 0.270 5.010 4.740 0.000 0.000 0.245 62 N C -0.425 175.031 175.510 -0.090 0.000 1.294 62 N CA -0.244 52.698 53.050 -0.180 0.000 0.924 62 N CB 1.336 39.784 38.487 -0.064 0.000 1.186 62 N HN 0.390 nan 8.380 nan 0.000 0.495 63 D N -0.906 119.440 120.400 -0.090 0.000 3.784 63 D HA 0.279 4.919 4.640 0.000 0.000 0.261 63 D C 0.072 176.348 176.300 -0.040 0.000 1.391 63 D CA 0.650 54.613 54.000 -0.061 0.000 0.797 63 D CB -0.682 40.069 40.800 -0.082 0.000 1.391 63 D HN 0.725 nan 8.370 nan 0.000 0.734 64 G N -0.002 108.787 108.800 -0.018 0.000 2.201 64 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 64 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 64 G C 0.435 175.320 174.900 -0.025 0.000 0.994 64 G CA 0.067 45.173 45.100 0.010 0.000 0.644 64 G HN 0.439 nan 8.290 nan 0.000 0.508 65 S N 0.154 115.830 115.700 -0.041 0.000 2.584 65 S HA 0.661 5.132 4.470 0.000 0.000 0.273 65 S C 1.399 175.900 174.600 -0.165 0.000 1.311 65 S CA 0.392 58.497 58.200 -0.159 0.000 1.034 65 S CB 1.735 64.892 63.200 -0.070 0.000 0.939 65 S HN 1.259 nan 8.310 nan 0.000 0.513 66 A N 1.645 124.326 122.820 -0.231 0.000 1.997 66 A HA 0.448 4.768 4.320 0.000 0.000 0.212 66 A C 0.003 177.294 177.584 -0.488 0.000 1.178 66 A CA 0.592 52.453 52.037 -0.293 0.000 0.698 66 A CB 0.018 18.884 19.000 -0.223 0.000 0.842 66 A HN 0.606 nan 8.150 nan 0.000 0.458 67 F N -1.601 118.375 119.950 0.044 0.000 2.576 67 F HA 0.628 5.155 4.527 0.000 0.000 0.313 67 F C -0.538 175.276 175.800 0.024 0.000 1.078 67 F CA -1.023 57.038 58.000 0.101 0.000 0.921 67 F CB 2.362 41.389 39.000 0.044 0.000 1.232 67 F HN -0.187 nan 8.300 nan 0.000 0.459 68 V N 1.230 121.307 119.914 0.271 0.000 2.760 68 V HA 0.492 4.612 4.120 0.000 0.000 0.309 68 V C -0.993 175.155 176.094 0.091 0.000 1.077 68 V CA -0.870 61.472 62.300 0.070 0.000 0.910 68 V CB 1.990 33.679 31.823 -0.224 0.000 1.008 68 V HN 0.798 nan 8.190 nan 0.000 0.424 69 E N 2.687 122.908 120.200 0.035 0.000 2.266 69 E HA 0.757 5.107 4.350 0.000 0.000 0.268 69 E C -2.023 174.563 176.600 -0.023 0.000 0.879 69 E CA -0.553 55.842 56.400 -0.008 0.000 0.762 69 E CB 2.552 32.243 29.700 -0.016 0.000 1.199 69 E HN 0.451 nan 8.360 nan 0.000 0.422 70 V N 5.167 125.054 119.914 -0.045 0.000 2.444 70 V HA 0.393 4.513 4.120 0.000 0.000 0.294 70 V C -0.730 175.319 176.094 -0.074 0.000 1.022 70 V CA -0.631 61.654 62.300 -0.026 0.000 0.850 70 V CB 1.234 33.085 31.823 0.047 0.000 0.992 70 V HN 0.577 nan 8.190 nan 0.000 0.426 71 L N 5.553 126.709 121.223 -0.112 0.000 2.322 71 L HA 0.843 5.183 4.340 0.000 0.000 0.269 71 L C -0.232 176.526 176.870 -0.186 0.000 1.012 71 L CA -0.708 54.047 54.840 -0.142 0.000 0.815 71 L CB 2.113 44.111 42.059 -0.101 0.000 1.295 71 L HN 0.545 nan 8.230 nan 0.000 0.438 72 V N -1.667 118.038 119.914 -0.348 0.000 2.680 72 V HA 1.086 5.206 4.120 0.000 0.000 0.309 72 V C -0.104 175.593 176.094 -0.662 0.000 1.052 72 V CA -0.307 61.612 62.300 -0.636 0.000 0.908 72 V CB 1.146 32.119 31.823 -1.418 0.000 1.001 72 V HN 0.860 nan 8.190 nan 0.000 0.431 73 G N 0.904 109.532 108.800 -0.286 0.000 2.721 73 G HA2 0.678 4.638 3.960 0.000 0.000 0.296 73 G HA3 0.678 4.638 3.960 0.000 0.000 0.296 73 G C -1.385 173.605 174.900 0.150 0.000 1.383 73 G CA -0.183 44.779 45.100 -0.230 0.000 0.788 73 G HN 1.105 nan 8.290 nan 0.000 0.500 74 S N -1.592 114.129 115.700 0.035 0.000 2.536 74 S HA 0.545 5.015 4.470 0.000 0.000 0.298 74 S C 1.306 175.896 174.600 -0.017 0.000 1.083 74 S CA 0.355 58.597 58.200 0.071 0.000 0.995 74 S CB 1.683 64.924 63.200 0.069 0.000 1.058 74 S HN 1.339 nan 8.310 nan 0.000 0.488 75 S N 2.730 118.437 115.700 0.011 0.000 2.496 75 S HA 0.276 4.746 4.470 0.000 0.000 0.224 75 S C 0.828 175.427 174.600 -0.001 0.000 0.996 75 S CA 0.204 58.409 58.200 0.008 0.000 0.927 75 S CB -0.357 62.859 63.200 0.028 0.000 0.774 75 S HN 1.001 nan 8.310 nan 0.000 0.524 76 A N 1.169 123.985 122.820 -0.007 0.000 2.450 76 A HA 0.571 4.891 4.320 0.000 0.000 0.255 76 A C 1.382 178.954 177.584 -0.020 0.000 1.096 76 A CA 0.025 52.054 52.037 -0.013 0.000 0.778 76 A CB -0.914 18.074 19.000 -0.020 0.000 1.031 76 A HN 1.483 nan 8.150 nan 0.000 0.494 77 G N 1.734 110.524 108.800 -0.016 0.000 2.221 77 G HA2 0.212 4.172 3.960 0.000 0.000 0.265 77 G HA3 0.212 4.172 3.960 0.000 0.000 0.265 77 G C 1.592 176.480 174.900 -0.019 0.000 1.041 77 G CA 0.803 45.893 45.100 -0.017 0.000 0.807 77 G HN 3.053 nan 8.290 nan 0.000 0.502 78 G N -1.186 107.605 108.800 -0.015 0.000 2.752 78 G HA2 0.410 4.371 3.960 0.000 0.000 0.234 78 G HA3 0.410 4.371 3.960 0.000 0.000 0.234 78 G C 0.128 175.002 174.900 -0.043 0.000 1.367 78 G CA 0.929 46.021 45.100 -0.014 0.000 0.879 78 G HN 2.463 nan 8.290 nan 0.000 0.563 79 A N -0.474 122.323 122.820 -0.038 0.000 2.476 79 A HA 0.891 5.211 4.320 0.000 0.000 0.280 79 A C 0.444 178.022 177.584 -0.010 0.000 1.081 79 A CA 0.895 52.864 52.037 -0.113 0.000 0.753 79 A CB 1.031 19.933 19.000 -0.163 0.000 1.248 79 A HN 2.382 nan 8.150 nan 0.000 0.424 80 G N 0.051 108.833 108.800 -0.031 0.000 2.535 80 G HA2 0.488 4.448 3.960 0.000 0.000 0.303 80 G HA3 0.488 4.448 3.960 0.000 0.000 0.303 80 G C 0.417 175.394 174.900 0.128 0.000 1.237 80 G CA -0.305 44.822 45.100 0.045 0.000 0.986 80 G HN 0.578 nan 8.290 nan 0.000 0.494 81 E N -0.043 120.223 120.200 0.110 0.000 2.038 81 E HA -0.124 4.226 4.350 0.000 0.000 0.195 81 E C 2.130 178.798 176.600 0.113 0.000 1.000 81 E CA 0.975 57.447 56.400 0.120 0.000 0.803 81 E CB -0.057 29.679 29.700 0.060 0.000 0.750 81 E HN 0.439 nan 8.360 nan 0.000 0.448 82 Q N 0.663 120.499 119.800 0.060 0.000 2.387 82 Q HA -0.044 4.296 4.340 0.000 0.000 0.211 82 Q C 0.627 176.639 176.000 0.021 0.000 0.952 82 Q CA 0.424 56.250 55.803 0.039 0.000 0.957 82 Q CB 0.221 28.972 28.738 0.022 0.000 1.002 82 Q HN 0.214 nan 8.270 nan 0.000 0.502 83 D N -1.016 119.388 120.400 0.006 0.000 2.380 83 D HA -0.007 4.633 4.640 0.000 0.000 0.212 83 D C -0.388 175.787 176.300 -0.208 0.000 1.021 83 D CA 0.139 54.075 54.000 -0.108 0.000 0.884 83 D CB 0.442 41.125 40.800 -0.196 0.000 1.001 83 D HN 0.132 nan 8.370 nan 0.000 0.506 84 Y N 1.634 121.903 120.300 -0.052 0.000 2.402 84 Y HA 0.247 4.797 4.550 0.000 0.000 0.333 84 Y C 0.771 176.581 175.900 -0.150 0.000 1.076 84 Y CA -0.333 57.691 58.100 -0.128 0.000 1.299 84 Y CB 0.712 39.092 38.460 -0.133 0.000 1.197 84 Y HN -0.235 nan 8.280 nan 0.000 0.517 85 E N 1.638 121.745 120.200 -0.155 0.000 2.343 85 E HA 0.348 4.698 4.350 0.000 0.000 0.269 85 E C -1.151 175.350 176.600 -0.166 0.000 1.047 85 E CA -0.461 55.842 56.400 -0.160 0.000 0.874 85 E CB 0.866 30.405 29.700 -0.268 0.000 1.033 85 E HN 0.382 nan 8.360 nan 0.000 0.409 86 V N 5.735 125.593 119.914 -0.093 0.000 2.488 86 V HA 0.037 4.157 4.120 0.000 0.000 0.277 86 V C 0.750 176.785 176.094 -0.099 0.000 1.046 86 V CA 0.032 62.279 62.300 -0.088 0.000 0.986 86 V CB 1.073 32.866 31.823 -0.050 0.000 0.989 86 V HN 0.720 nan 8.190 nan 0.000 0.475 87 L N 5.522 126.675 121.223 -0.117 0.000 2.262 87 L HA 0.428 4.768 4.340 0.000 0.000 0.197 87 L C 0.576 177.421 176.870 -0.042 0.000 1.073 87 L CA 1.191 55.986 54.840 -0.076 0.000 0.800 87 L CB 0.290 42.290 42.059 -0.098 0.000 0.987 87 L HN 0.534 nan 8.230 nan 0.000 0.470 88 L N 0.466 121.648 121.223 -0.068 0.000 2.294 88 L HA 0.447 4.787 4.340 0.000 0.000 0.283 88 L C -0.350 176.454 176.870 -0.110 0.000 1.015 88 L CA -0.416 54.351 54.840 -0.121 0.000 0.831 88 L CB 1.166 43.084 42.059 -0.235 0.000 1.217 88 L HN -0.095 nan 8.230 nan 0.000 0.420 89 V N 5.037 124.904 119.914 -0.079 0.000 3.032 89 V HA 0.058 4.178 4.120 0.000 0.000 0.307 89 V C 0.669 176.738 176.094 -0.042 0.000 1.097 89 V CA 0.062 62.332 62.300 -0.050 0.000 1.191 89 V CB 0.948 32.756 31.823 -0.025 0.000 0.964 89 V HN 0.952 nan 8.190 nan 0.000 0.494 90 T N 5.864 120.407 114.554 -0.019 0.000 2.709 90 T HA 0.014 4.364 4.350 0.000 0.000 0.269 90 T C 0.083 174.857 174.700 0.125 0.000 1.008 90 T CA 0.525 62.645 62.100 0.034 0.000 1.194 90 T CB -0.301 68.535 68.868 -0.052 0.000 0.986 90 T HN 0.839 nan 8.240 nan 0.000 0.508 91 S N 2.757 118.584 115.700 0.211 0.000 2.503 91 S HA 0.501 4.971 4.470 0.000 0.000 0.301 91 S C 0.160 175.021 174.600 0.435 0.000 1.087 91 S CA -0.825 57.530 58.200 0.258 0.000 1.042 91 S CB 1.911 65.184 63.200 0.122 0.000 1.043 91 S HN 0.636 nan 8.310 nan 0.000 0.489 92 S N 0.591 116.444 115.700 0.255 0.000 2.565 92 S HA 0.550 5.020 4.470 0.000 0.000 0.274 92 S C -0.395 174.174 174.600 -0.053 0.000 1.309 92 S CA -0.411 57.847 58.200 0.098 0.000 1.043 92 S CB -0.011 63.194 63.200 0.008 0.000 0.939 92 S HN 0.646 nan 8.310 nan 0.000 0.504 93 F N 2.104 121.983 119.950 -0.117 0.000 2.880 93 F HA 0.488 5.015 4.527 -0.000 0.000 0.346 93 F C 0.322 176.053 175.800 -0.115 0.000 1.054 93 F CA -0.256 57.703 58.000 -0.069 0.000 1.151 93 F CB 0.698 39.674 39.000 -0.040 0.000 1.066 93 F HN 0.373 nan 8.300 nan 0.000 0.566 94 M N 0.382 119.961 119.600 -0.036 0.000 2.365 94 M HA 0.282 4.762 4.480 0.000 0.000 0.288 94 M C -0.580 175.603 176.300 -0.195 0.000 1.152 94 M CA -0.527 54.718 55.300 -0.091 0.000 0.948 94 M CB 1.690 34.250 32.600 -0.066 0.000 1.729 94 M HN -0.012 nan 8.290 nan 0.000 0.487 95 S N 3.221 118.807 115.700 -0.189 0.000 2.645 95 S HA 0.574 5.044 4.470 0.000 0.000 0.266 95 S C -2.395 171.964 174.600 -0.401 0.000 1.258 95 S CA -0.973 57.059 58.200 -0.280 0.000 0.990 95 S CB 0.832 63.910 63.200 -0.203 0.000 0.967 95 S HN 0.534 nan 8.310 nan 0.000 0.556 96 P HA -0.060 nan 4.420 nan 0.000 0.215 96 P C 1.545 178.674 177.300 -0.286 0.000 1.157 96 P CA 1.547 64.181 63.100 -0.776 0.000 0.868 96 P CB -0.225 31.000 31.700 -0.791 0.000 0.788 97 S N 0.022 115.592 115.700 -0.215 0.000 2.356 97 S HA -0.196 4.274 4.470 0.000 0.000 0.223 97 S C 1.828 176.374 174.600 -0.091 0.000 1.032 97 S CA 1.384 59.512 58.200 -0.120 0.000 1.005 97 S CB -1.056 62.083 63.200 -0.102 0.000 0.867 97 S HN 0.341 nan 8.310 nan 0.000 0.449 98 E N 1.448 121.586 120.200 -0.103 0.000 2.051 98 E HA -0.077 4.273 4.350 0.000 0.000 0.192 98 E C 2.340 178.905 176.600 -0.058 0.000 0.991 98 E CA 1.293 57.649 56.400 -0.073 0.000 0.799 98 E CB -0.239 29.415 29.700 -0.076 0.000 0.748 98 E HN 0.359 nan 8.360 nan 0.000 0.449 99 S N 0.669 116.328 115.700 -0.067 0.000 2.370 99 S HA -0.161 4.309 4.470 0.000 0.000 0.226 99 S C 1.865 176.461 174.600 -0.006 0.000 1.033 99 S CA 1.035 59.221 58.200 -0.023 0.000 1.011 99 S CB -0.164 63.069 63.200 0.055 0.000 0.852 99 S HN 0.208 nan 8.310 nan 0.000 0.457 100 R N 0.988 121.482 120.500 -0.010 0.000 2.092 100 R HA -0.045 4.295 4.340 0.000 0.000 0.231 100 R C 2.548 178.842 176.300 -0.009 0.000 1.119 100 R CA 1.632 57.731 56.100 -0.001 0.000 0.970 100 R CB -0.293 30.003 30.300 -0.007 0.000 0.864 100 R HN 0.545 nan 8.270 nan 0.000 0.440 101 S N -1.579 114.110 115.700 -0.020 0.000 2.517 101 S HA 0.138 4.609 4.470 0.000 0.000 0.214 101 S C 1.300 175.891 174.600 -0.015 0.000 0.991 101 S CA 0.343 58.532 58.200 -0.017 0.000 0.906 101 S CB 1.023 64.210 63.200 -0.022 0.000 0.789 101 S HN 0.462 nan 8.310 nan 0.000 0.513 102 G N 1.154 109.944 108.800 -0.018 0.000 2.137 102 G HA2 -0.230 3.730 3.960 0.000 0.000 0.237 102 G HA3 -0.230 3.730 3.960 0.000 0.000 0.237 102 G C -0.035 174.855 174.900 -0.016 0.000 1.002 102 G CA 0.107 45.198 45.100 -0.015 0.000 0.702 102 G HN 0.678 nan 8.290 nan 0.000 0.515 103 S N 0.086 115.772 115.700 -0.022 0.000 2.537 103 S HA 0.497 4.967 4.470 0.000 0.000 0.275 103 S C 0.687 175.275 174.600 -0.020 0.000 1.272 103 S CA 0.093 58.280 58.200 -0.021 0.000 1.050 103 S CB 0.887 64.071 63.200 -0.026 0.000 0.961 103 S HN 0.696 nan 8.310 nan 0.000 0.496 104 N N 1.103 119.796 118.700 -0.012 0.000 2.696 104 N HA -0.114 4.626 4.740 0.000 0.000 0.256 104 N C -2.596 172.917 175.510 0.005 0.000 1.031 104 N CA 0.345 53.393 53.050 -0.004 0.000 0.730 104 N CB -0.919 37.561 38.487 -0.011 0.000 0.894 104 N HN 0.420 nan 8.380 nan 0.000 0.544 105 P HA 0.030 nan 4.420 nan 0.000 0.240 105 P C -0.091 177.220 177.300 0.019 0.000 1.190 105 P CA 0.939 64.041 63.100 0.005 0.000 0.781 105 P CB 0.325 32.021 31.700 -0.006 0.000 0.931 106 N N -0.953 117.766 118.700 0.031 0.000 2.214 106 N HA 0.091 4.831 4.740 0.000 0.000 0.214 106 N C 0.394 175.950 175.510 0.075 0.000 1.132 106 N CA -0.434 52.644 53.050 0.046 0.000 0.856 106 N CB 0.086 38.601 38.487 0.046 0.000 1.020 106 N HN -0.057 nan 8.380 nan 0.000 0.509 107 R N 1.970 122.524 120.500 0.091 0.000 2.504 107 R HA 0.035 4.375 4.340 0.000 0.000 0.291 107 R C -0.482 175.924 176.300 0.175 0.000 0.974 107 R CA 0.161 56.328 56.100 0.111 0.000 1.077 107 R CB 0.325 30.688 30.300 0.103 0.000 0.926 107 R HN -0.057 nan 8.270 nan 0.000 0.407 108 V N 5.530 125.517 119.914 0.123 0.000 2.435 108 V HA 0.539 4.659 4.120 0.000 0.000 0.290 108 V C -0.714 175.413 176.094 0.055 0.000 1.030 108 V CA -0.608 61.767 62.300 0.126 0.000 0.881 108 V CB 1.409 33.335 31.823 0.171 0.000 0.983 108 V HN 0.843 nan 8.190 nan 0.000 0.445 109 R N 6.073 126.611 120.500 0.064 0.000 2.575 109 R HA 0.539 4.879 4.340 0.000 0.000 0.293 109 R C -0.916 175.167 176.300 -0.362 0.000 0.983 109 R CA -0.726 55.223 56.100 -0.252 0.000 0.887 109 R CB 2.359 32.336 30.300 -0.539 0.000 1.184 109 R HN 0.798 nan 8.270 nan 0.000 0.445 110 M N 3.259 122.560 119.600 -0.499 0.000 2.300 110 M HA 0.458 4.938 4.480 0.000 0.000 0.348 110 M C -1.548 174.388 176.300 -0.607 0.000 1.151 110 M CA -0.485 54.620 55.300 -0.325 0.000 1.046 110 M CB 0.961 33.486 32.600 -0.125 0.000 1.647 110 M HN 0.527 nan 8.290 nan 0.000 0.451 111 F N 2.867 122.846 119.950 0.049 0.000 2.513 111 F HA 0.488 5.015 4.527 -0.000 0.000 0.358 111 F C 0.735 176.554 175.800 0.032 0.000 1.118 111 F CA -0.715 57.306 58.000 0.035 0.000 1.037 111 F CB 1.200 40.231 39.000 0.052 0.000 1.276 111 F HN 0.631 nan 8.300 nan 0.000 0.446 112 G N 2.395 111.261 108.800 0.111 0.000 2.588 112 G HA2 0.302 4.262 3.960 0.000 0.000 0.278 112 G HA3 0.302 4.262 3.960 0.000 0.000 0.278 112 G C -1.838 173.053 174.900 -0.016 0.000 1.307 112 G CA -1.253 43.861 45.100 0.024 0.000 1.016 112 G HN 0.340 nan 8.290 nan 0.000 0.503 113 P HA -0.055 nan 4.420 nan 0.000 0.219 113 P C 1.252 178.532 177.300 -0.034 0.000 1.146 113 P CA 1.436 64.440 63.100 -0.161 0.000 0.808 113 P CB 0.117 31.647 31.700 -0.285 0.000 0.779 114 D N -0.323 120.071 120.400 -0.010 0.000 2.277 114 D HA -0.105 4.536 4.640 0.000 0.000 0.208 114 D C 1.269 177.596 176.300 0.046 0.000 0.962 114 D CA 0.883 54.895 54.000 0.019 0.000 0.865 114 D CB -0.412 40.398 40.800 0.018 0.000 0.939 114 D HN 0.215 nan 8.370 nan 0.000 0.510 115 K N 0.038 120.485 120.400 0.077 0.000 2.367 115 K HA 0.229 4.549 4.320 0.000 0.000 0.194 115 K C 0.789 177.452 176.600 0.105 0.000 1.027 115 K CA -0.080 56.283 56.287 0.127 0.000 1.075 115 K CB 0.914 33.558 32.500 0.240 0.000 0.845 115 K HN 0.166 nan 8.250 nan 0.000 0.529 116 L N 1.693 122.964 121.223 0.078 0.000 2.399 116 L HA 0.223 4.563 4.340 0.000 0.000 0.265 116 L C 0.459 177.355 176.870 0.042 0.000 1.089 116 L CA -1.075 53.796 54.840 0.052 0.000 0.802 116 L CB 1.081 43.179 42.059 0.065 0.000 1.180 116 L HN -0.165 nan 8.230 nan 0.000 0.454 117 V N 0.358 120.291 119.914 0.032 0.000 2.521 117 V HA 0.163 4.284 4.120 0.000 0.000 0.286 117 V C 1.045 177.174 176.094 0.059 0.000 1.034 117 V CA -0.066 62.256 62.300 0.037 0.000 1.045 117 V CB 0.726 32.564 31.823 0.025 0.000 0.974 117 V HN 0.771 nan 8.190 nan 0.000 0.480 118 R N 3.456 123.991 120.500 0.058 0.000 2.240 118 R HA 0.216 4.556 4.340 0.000 0.000 0.203 118 R C 2.239 178.590 176.300 0.085 0.000 1.011 118 R CA 1.131 57.273 56.100 0.069 0.000 1.007 118 R CB -0.132 30.200 30.300 0.053 0.000 0.911 118 R HN 0.974 nan 8.270 nan 0.000 0.468 119 A N 0.872 123.743 122.820 0.084 0.000 1.855 119 A HA -0.110 4.210 4.320 0.000 0.000 0.215 119 A C 2.266 179.950 177.584 0.167 0.000 1.191 119 A CA 1.736 53.833 52.037 0.100 0.000 0.613 119 A CB -0.652 18.398 19.000 0.084 0.000 0.829 119 A HN 0.372 nan 8.150 nan 0.000 0.442 120 A N -0.385 122.546 122.820 0.186 0.000 1.897 120 A HA 0.279 4.599 4.320 0.000 0.000 0.215 120 A C 2.404 180.222 177.584 0.389 0.000 1.181 120 A CA 1.729 53.953 52.037 0.312 0.000 0.620 120 A CB -0.897 18.165 19.000 0.103 0.000 0.821 120 A HN 1.080 nan 8.150 nan 0.000 0.443 121 A N -0.685 122.271 122.820 0.227 0.000 2.172 121 A HA -0.034 4.286 4.320 0.000 0.000 0.216 121 A C 1.818 179.522 177.584 0.199 0.000 1.154 121 A CA 1.806 53.972 52.037 0.214 0.000 0.701 121 A CB -0.328 18.750 19.000 0.129 0.000 0.789 121 A HN 0.499 nan 8.150 nan 0.000 0.465 122 E N 0.286 120.587 120.200 0.168 0.000 2.158 122 E HA 0.001 4.351 4.350 0.000 0.000 0.191 122 E C 0.636 177.269 176.600 0.054 0.000 0.982 122 E CA 0.864 57.325 56.400 0.100 0.000 0.823 122 E CB 0.018 29.762 29.700 0.072 0.000 0.766 122 E HN 0.654 nan 8.360 nan 0.000 0.468 123 K N -0.127 120.301 120.400 0.047 0.000 2.148 123 K HA 0.418 4.738 4.320 0.000 0.000 0.239 123 K C -0.159 176.213 176.600 -0.380 0.000 1.018 123 K CA -0.614 55.533 56.287 -0.234 0.000 0.923 123 K CB 0.933 33.136 32.500 -0.495 0.000 1.117 123 K HN -0.122 nan 8.250 nan 0.000 0.477 124 R N 0.287 120.415 120.500 -0.620 0.000 2.604 124 R HA 0.414 4.754 4.340 0.000 0.000 0.287 124 R C -0.994 174.840 176.300 -0.778 0.000 0.970 124 R CA -0.643 55.178 56.100 -0.465 0.000 0.946 124 R CB 0.939 31.100 30.300 -0.231 0.000 1.127 124 R HN 0.535 nan 8.270 nan 0.000 0.473 125 W N 0.186 121.472 121.300 -0.022 0.000 3.047 125 W HA 0.250 4.911 4.660 0.002 0.000 0.341 125 W C 0.086 176.575 176.519 -0.051 0.000 1.225 125 W CA -0.571 56.749 57.345 -0.041 0.000 1.150 125 W CB 0.928 30.360 29.460 -0.046 0.000 1.470 125 W HN 0.632 nan 8.180 nan 0.000 0.578 126 D N -1.091 119.430 120.400 0.201 0.000 2.516 126 D HA 0.166 4.806 4.640 0.000 0.000 0.241 126 D C 0.213 176.538 176.300 0.042 0.000 1.246 126 D CA -0.108 53.941 54.000 0.080 0.000 0.808 126 D CB 0.307 41.136 40.800 0.047 0.000 1.147 126 D HN 0.046 nan 8.370 nan 0.000 0.527 127 R N 0.262 120.806 120.500 0.073 0.000 2.740 127 R HA 0.742 5.082 4.340 0.000 0.000 0.282 127 R C -1.210 175.078 176.300 -0.020 0.000 0.969 127 R CA -0.889 55.233 56.100 0.037 0.000 0.918 127 R CB 2.842 33.215 30.300 0.122 0.000 1.175 127 R HN -0.103 nan 8.270 nan 0.000 0.464 128 V N 2.212 122.066 119.914 -0.101 0.000 2.612 128 V HA 0.312 4.432 4.120 0.000 0.000 0.301 128 V C -0.521 175.452 176.094 -0.202 0.000 1.059 128 V CA -0.851 61.316 62.300 -0.221 0.000 0.886 128 V CB 2.334 33.857 31.823 -0.500 0.000 1.007 128 V HN 0.573 nan 8.190 nan 0.000 0.426 129 K N 5.347 125.603 120.400 -0.239 0.000 2.265 129 K HA 0.709 5.029 4.320 0.000 0.000 0.267 129 K C -1.202 175.294 176.600 -0.173 0.000 0.994 129 K CA -0.540 55.549 56.287 -0.330 0.000 0.860 129 K CB 1.162 33.254 32.500 -0.681 0.000 1.099 129 K HN 0.643 nan 8.250 nan 0.000 0.448 130 I N 4.676 125.182 120.570 -0.106 0.000 2.362 130 I HA 0.245 4.416 4.170 0.000 0.000 0.289 130 I C -0.720 175.432 176.117 0.057 0.000 0.994 130 I CA -1.138 60.167 61.300 0.009 0.000 1.158 130 I CB 1.841 39.894 38.000 0.089 0.000 1.315 130 I HN 0.213 nan 8.210 nan 0.000 0.451 131 V N 5.547 125.491 119.914 0.050 0.000 2.417 131 V HA 0.357 4.477 4.120 0.000 0.000 0.291 131 V C -0.273 175.888 176.094 0.112 0.000 1.024 131 V CA -0.490 61.860 62.300 0.082 0.000 0.861 131 V CB 1.484 33.319 31.823 0.020 0.000 0.985 131 V HN 0.810 nan 8.190 nan 0.000 0.436 132 C N 3.545 122.946 119.300 0.169 0.000 2.382 132 C HA 0.787 5.247 4.460 0.000 0.000 0.327 132 C C 0.577 175.718 174.990 0.252 0.000 1.250 132 C CA -0.420 58.709 59.018 0.185 0.000 1.707 132 C CB 1.175 29.028 27.740 0.188 0.000 2.272 132 C HN 0.885 nan 8.230 nan 0.000 0.506 133 S N 1.410 117.176 115.700 0.109 0.000 2.536 133 S HA 0.688 5.158 4.470 0.000 0.000 0.298 133 S C -0.855 173.483 174.600 -0.437 0.000 1.083 133 S CA -0.393 57.777 58.200 -0.049 0.000 0.995 133 S CB 1.708 64.945 63.200 0.060 0.000 1.058 133 S HN 0.726 nan 8.310 nan 0.000 0.488 134 Q N 1.753 121.133 119.800 -0.700 0.000 3.412 134 Q HA 0.395 4.735 4.340 0.000 0.000 0.219 134 Q C -2.665 173.060 176.000 -0.458 0.000 0.913 134 Q CA -1.513 53.851 55.803 -0.731 0.000 0.722 134 Q CB 1.104 29.052 28.738 -1.317 0.000 1.385 134 Q HN 0.252 nan 8.270 nan 0.000 0.461 135 P HA 0.069 nan 4.420 nan 0.000 0.245 135 P C -0.041 177.008 177.300 -0.418 0.000 1.203 135 P CA 0.568 63.398 63.100 -0.450 0.000 0.792 135 P CB 0.205 31.566 31.700 -0.564 0.000 0.997 136 Y N -1.001 119.259 120.300 -0.067 0.000 2.478 136 Y HA 0.327 4.877 4.550 0.000 0.000 0.261 136 Y C 1.018 176.882 175.900 -0.061 0.000 1.127 136 Y CA -0.067 58.001 58.100 -0.054 0.000 1.288 136 Y CB 0.150 38.572 38.460 -0.062 0.000 1.084 136 Y HN -0.120 nan 8.280 nan 0.000 0.530 137 S N -0.239 115.471 115.700 0.016 0.000 2.603 137 S HA 0.424 4.894 4.470 0.000 0.000 0.274 137 S C -0.438 174.150 174.600 -0.019 0.000 1.168 137 S CA -0.816 57.386 58.200 0.004 0.000 0.963 137 S CB 1.097 64.302 63.200 0.008 0.000 1.078 137 S HN 0.228 nan 8.310 nan 0.000 0.477 138 K N 2.252 122.654 120.400 0.004 0.000 2.399 138 K HA 0.235 4.555 4.320 0.000 0.000 0.204 138 K C 0.120 176.738 176.600 0.030 0.000 1.023 138 K CA -0.189 56.110 56.287 0.020 0.000 1.127 138 K CB 0.356 32.864 32.500 0.015 0.000 0.856 138 K HN 0.503 nan 8.250 nan 0.000 0.514 139 D N 0.510 120.924 120.400 0.024 0.000 2.224 139 D HA -0.016 4.624 4.640 0.000 0.000 0.205 139 D C 0.134 176.450 176.300 0.028 0.000 0.965 139 D CA 0.854 54.867 54.000 0.022 0.000 0.852 139 D CB 0.377 41.186 40.800 0.015 0.000 0.947 139 D HN -0.057 nan 8.370 nan 0.000 0.494 140 S N -0.094 115.632 115.700 0.044 0.000 2.564 140 S HA 0.486 4.957 4.470 0.000 0.000 0.274 140 S C -2.686 171.964 174.600 0.082 0.000 1.124 140 S CA -1.220 57.007 58.200 0.044 0.000 0.869 140 S CB 2.621 65.839 63.200 0.029 0.000 1.105 140 S HN -0.185 nan 8.310 nan 0.000 0.472 141 P HA 0.421 nan 4.420 nan 0.000 0.269 141 P C -0.952 176.338 177.300 -0.016 0.000 1.209 141 P CA -0.162 62.910 63.100 -0.046 0.000 0.776 141 P CB 0.131 31.772 31.700 -0.099 0.000 0.876 142 F N -0.709 119.120 119.950 -0.201 0.000 2.664 142 F HA 0.918 5.445 4.527 0.000 0.000 0.317 142 F C 0.205 175.775 175.800 -0.384 0.000 1.108 142 F CA -0.566 57.291 58.000 -0.238 0.000 0.957 142 F CB 1.181 40.069 39.000 -0.187 0.000 1.365 142 F HN 0.584 nan 8.300 nan 0.000 0.475 143 G N 0.395 109.027 108.800 -0.281 0.000 2.539 143 G HA2 0.409 4.370 3.960 0.000 0.000 0.138 143 G HA3 0.409 4.370 3.960 0.000 0.000 0.138 143 G C -2.301 172.427 174.900 -0.286 0.000 1.148 143 G CA -0.810 43.936 45.100 -0.589 0.000 1.057 143 G HN 0.794 nan 8.290 nan 0.000 0.511 144 L N 0.323 121.419 121.223 -0.211 0.000 2.354 144 L HA 0.599 4.939 4.340 0.000 0.000 0.264 144 L C 1.365 178.241 176.870 0.010 0.000 1.008 144 L CA -0.591 54.210 54.840 -0.065 0.000 0.819 144 L CB 2.145 44.238 42.059 0.057 0.000 1.339 144 L HN 0.615 nan 8.230 nan 0.000 0.420 145 S N 1.056 116.756 115.700 -0.001 0.000 2.404 145 S HA 0.212 4.682 4.470 0.000 0.000 0.223 145 S C -0.096 174.676 174.600 0.287 0.000 1.040 145 S CA 0.421 58.704 58.200 0.139 0.000 0.957 145 S CB 0.266 63.579 63.200 0.187 0.000 0.826 145 S HN 0.465 nan 8.310 nan 0.000 0.491 146 F N -1.362 118.635 119.950 0.078 0.000 2.817 146 F HA 0.781 5.308 4.527 -0.000 0.000 0.317 146 F C -1.351 174.468 175.800 0.031 0.000 1.168 146 F CA -1.217 56.823 58.000 0.066 0.000 0.911 146 F CB 1.538 40.574 39.000 0.061 0.000 1.337 146 F HN -0.188 nan 8.300 nan 0.000 0.464 147 V N 1.611 121.641 119.914 0.193 0.000 2.817 147 V HA 0.627 4.747 4.120 0.000 0.000 0.303 147 V C -1.490 174.582 176.094 -0.036 0.000 1.151 147 V CA -0.544 61.720 62.300 -0.060 0.000 0.929 147 V CB 2.282 34.026 31.823 -0.131 0.000 1.030 147 V HN 0.914 nan 8.190 nan 0.000 0.427 148 R N 5.125 125.509 120.500 -0.193 0.000 2.476 148 R HA 0.582 4.922 4.340 0.000 0.000 0.305 148 R C -1.715 174.243 176.300 -0.571 0.000 0.965 148 R CA -0.374 55.583 56.100 -0.239 0.000 0.867 148 R CB 1.942 32.236 30.300 -0.010 0.000 1.176 148 R HN 0.595 nan 8.270 nan 0.000 0.447 149 F N 2.331 122.179 119.950 -0.171 0.000 2.422 149 F HA 0.437 4.964 4.527 0.000 0.000 0.333 149 F C 0.765 176.373 175.800 -0.320 0.000 1.095 149 F CA -0.472 57.453 58.000 -0.125 0.000 1.038 149 F CB 1.270 40.264 39.000 -0.011 0.000 1.156 149 F HN 0.235 nan 8.300 nan 0.000 0.483 150 H N 0.034 119.285 119.070 0.302 0.000 2.717 150 H HA 0.390 4.946 4.556 -0.000 0.000 0.366 150 H C -0.628 174.842 175.328 0.236 0.000 1.132 150 H CA -0.852 55.331 56.048 0.224 0.000 1.180 150 H CB 2.106 31.985 29.762 0.196 0.000 1.678 150 H HN 0.636 nan 8.280 nan 0.000 0.537 151 S N 2.337 118.201 115.700 0.272 0.000 2.669 151 S HA 0.401 4.871 4.470 0.000 0.000 0.270 151 S C -2.662 172.020 174.600 0.137 0.000 1.225 151 S CA -1.533 56.790 58.200 0.204 0.000 0.991 151 S CB 1.257 64.535 63.200 0.130 0.000 0.987 151 S HN 0.295 nan 8.310 nan 0.000 0.552 152 P HA 0.304 nan 4.420 nan 0.000 0.269 152 P C -2.253 174.967 177.300 -0.133 0.000 1.209 152 P CA -0.729 62.309 63.100 -0.103 0.000 0.776 152 P CB -0.489 31.240 31.700 0.049 0.000 0.876 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.019 63.100 -0.135 0.000 0.800 153 P CB 0.000 31.596 31.700 -0.173 0.000 0.726