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 3n9b_1_A DATA FIRST_RESID 34 DATA SEQUENCE LLRYCVQKHD ASRLHYDFRL ELDGTLKSWA VPKGPCLDPA VKRLAVQVED DATA SEQUENCE HPLDYADFEG SIPQXXXXAG DVIVWDRGAW TPLDDPREGL EKGHLSFALD DATA SEQUENCE GEKLSGRWHL IRTNLRGKQS QWFLVKAKDG EARSLDRFDV LKERPDSVLS DATA SEQUENCE ER 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.859 176.870 -0.018 0.000 1.165 34 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 34 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 35 L N 2.835 124.015 121.223 -0.072 0.000 2.319 35 L HA 0.390 4.730 4.340 0.000 0.000 0.280 35 L C 0.043 177.025 176.870 0.187 0.000 1.099 35 L CA -0.243 54.591 54.840 -0.011 0.000 0.828 35 L CB 0.948 42.839 42.059 -0.279 0.000 1.150 35 L HN 0.160 nan 8.230 nan 0.000 0.442 36 R N 2.702 123.342 120.500 0.234 0.000 2.594 36 R HA 0.343 4.683 4.340 0.000 0.000 0.272 36 R C -0.912 175.590 176.300 0.336 0.000 1.074 36 R CA -0.326 55.910 56.100 0.226 0.000 1.105 36 R CB 0.470 30.840 30.300 0.117 0.000 1.008 36 R HN 0.467 nan 8.270 nan 0.000 0.472 37 Y N 1.599 121.953 120.300 0.089 0.000 2.512 37 Y HA 0.568 5.119 4.550 0.002 0.000 0.348 37 Y C -0.978 174.851 175.900 -0.119 0.000 0.990 37 Y CA -1.397 56.654 58.100 -0.081 0.000 1.033 37 Y CB 1.461 39.879 38.460 -0.071 0.000 1.259 37 Y HN 0.916 nan 8.280 nan 0.000 0.461 38 C N 3.834 122.651 119.300 -0.805 0.000 3.239 38 C HA 0.918 5.378 4.460 0.000 0.000 0.317 38 C C -1.887 172.694 174.990 -0.680 0.000 1.310 38 C CA -0.890 57.623 59.018 -0.842 0.000 1.371 38 C CB 1.221 28.742 27.740 -0.365 0.000 1.714 38 C HN 0.861 nan 8.230 nan 0.000 0.473 39 V N 2.694 122.383 119.914 -0.375 0.000 2.531 39 V HA 0.528 4.648 4.120 0.000 0.000 0.301 39 V C -0.469 175.696 176.094 0.118 0.000 1.034 39 V CA -0.032 62.272 62.300 0.007 0.000 0.865 39 V CB 1.563 33.585 31.823 0.331 0.000 0.995 39 V HN 0.961 nan 8.190 nan 0.000 0.424 40 Q N 2.990 122.840 119.800 0.084 0.000 2.293 40 Q HA 0.437 4.777 4.340 0.000 0.000 0.261 40 Q C -0.495 175.493 176.000 -0.020 0.000 0.960 40 Q CA -0.538 55.286 55.803 0.035 0.000 0.882 40 Q CB 2.470 31.185 28.738 -0.039 0.000 1.275 40 Q HN 0.571 nan 8.270 nan 0.000 0.445 41 K N 2.590 122.942 120.400 -0.081 0.000 2.276 41 K HA 0.116 4.436 4.320 0.000 0.000 0.285 41 K C -1.242 175.182 176.600 -0.293 0.000 1.062 41 K CA -0.172 55.857 56.287 -0.430 0.000 0.918 41 K CB 0.511 32.775 32.500 -0.393 0.000 1.055 41 K HN 0.697 nan 8.250 nan 0.000 0.477 42 H N 3.418 122.147 119.070 -0.568 0.000 2.718 42 H HA 0.079 4.635 4.556 0.000 0.000 0.295 42 H C -1.022 174.047 175.328 -0.431 0.000 1.051 42 H CA -0.763 55.002 56.048 -0.471 0.000 1.260 42 H CB 0.959 30.354 29.762 -0.612 0.000 1.403 42 H HN 0.611 nan 8.280 nan 0.000 0.488 43 D N 4.621 125.011 120.400 -0.016 0.000 2.688 43 D HA 0.193 4.833 4.640 0.000 0.000 0.228 43 D C 0.102 176.374 176.300 -0.045 0.000 1.116 43 D CA 0.004 53.963 54.000 -0.068 0.000 1.023 43 D CB -0.414 40.367 40.800 -0.031 0.000 1.100 43 D HN 0.627 nan 8.370 nan 0.000 0.487 44 A N 0.516 123.225 122.820 -0.185 0.000 2.529 44 A HA 0.426 4.746 4.320 0.000 0.000 0.269 44 A C 1.842 179.390 177.584 -0.060 0.000 1.509 44 A CA 0.316 52.259 52.037 -0.158 0.000 0.857 44 A CB -0.247 18.554 19.000 -0.332 0.000 1.531 44 A HN 0.384 nan 8.150 nan 0.000 0.541 45 S N -0.489 115.185 115.700 -0.042 0.000 2.368 45 S HA -0.163 4.307 4.470 0.000 0.000 0.226 45 S C 0.924 175.516 174.600 -0.014 0.000 1.044 45 S CA 1.390 59.578 58.200 -0.021 0.000 1.062 45 S CB -0.381 62.806 63.200 -0.021 0.000 0.931 45 S HN 0.571 nan 8.310 nan 0.000 0.440 46 R N 1.036 121.531 120.500 -0.007 0.000 2.294 46 R HA 0.495 4.835 4.340 0.000 0.000 0.319 46 R C -0.923 175.427 176.300 0.084 0.000 0.984 46 R CA -0.838 55.275 56.100 0.023 0.000 0.861 46 R CB 1.291 31.595 30.300 0.006 0.000 1.104 46 R HN 0.322 nan 8.270 nan 0.000 0.451 47 L N 5.574 126.816 121.223 0.032 0.000 2.499 47 L HA 0.039 4.379 4.340 0.000 0.000 0.273 47 L C -0.210 176.699 176.870 0.064 0.000 1.195 47 L CA 0.902 55.726 54.840 -0.028 0.000 0.882 47 L CB 0.019 42.044 42.059 -0.056 0.000 1.133 47 L HN 0.667 nan 8.230 nan 0.000 0.483 48 H N 2.514 121.496 119.070 -0.147 0.000 2.960 48 H HA 0.381 4.937 4.556 0.000 0.000 0.323 48 H C -1.768 173.460 175.328 -0.166 0.000 1.326 48 H CA -0.900 55.122 56.048 -0.044 0.000 1.124 48 H CB 0.535 30.299 29.762 0.004 0.000 1.853 48 H HN 0.493 nan 8.280 nan 0.000 0.536 49 Y N 0.319 120.640 120.300 0.035 0.000 2.341 49 Y HA 0.272 4.822 4.550 0.001 0.000 0.338 49 Y C -0.253 175.729 175.900 0.137 0.000 0.965 49 Y CA -0.686 57.398 58.100 -0.027 0.000 1.108 49 Y CB 1.615 40.007 38.460 -0.114 0.000 1.180 49 Y HN 0.474 nan 8.280 nan 0.000 0.458 50 D N 3.693 124.231 120.400 0.231 0.000 2.317 50 D HA 0.135 4.775 4.640 0.000 0.000 0.234 50 D C -1.145 175.296 176.300 0.236 0.000 1.112 50 D CA -0.090 54.056 54.000 0.244 0.000 0.840 50 D CB 1.154 42.044 40.800 0.151 0.000 1.078 50 D HN 0.358 nan 8.370 nan 0.000 0.486 51 F N 3.459 123.485 119.950 0.127 0.000 2.404 51 F HA 0.350 4.877 4.527 -0.000 0.000 0.354 51 F C -0.023 175.847 175.800 0.117 0.000 1.122 51 F CA -0.611 57.456 58.000 0.110 0.000 1.080 51 F CB 0.634 39.684 39.000 0.082 0.000 1.131 51 F HN 0.055 nan 8.300 nan 0.000 0.471 52 R N 7.300 127.663 120.500 -0.228 0.000 2.628 52 R HA 0.649 4.989 4.340 0.000 0.000 0.288 52 R C -1.733 174.401 176.300 -0.277 0.000 0.980 52 R CA -1.034 54.982 56.100 -0.139 0.000 0.891 52 R CB 2.310 32.542 30.300 -0.113 0.000 1.188 52 R HN 0.637 nan 8.270 nan 0.000 0.450 53 L N 1.735 122.805 121.223 -0.255 0.000 2.381 53 L HA 0.387 4.728 4.340 0.000 0.000 0.274 53 L C 0.048 176.837 176.870 -0.134 0.000 0.988 53 L CA -0.799 53.723 54.840 -0.529 0.000 0.824 53 L CB 2.230 43.540 42.059 -1.247 0.000 1.263 53 L HN 0.620 nan 8.230 nan 0.000 0.410 54 E N 3.569 123.882 120.200 0.189 0.000 2.366 54 E HA 0.352 4.702 4.350 0.000 0.000 0.266 54 E C -1.494 175.364 176.600 0.431 0.000 1.015 54 E CA -0.323 56.247 56.400 0.283 0.000 0.906 54 E CB 1.031 30.896 29.700 0.275 0.000 0.979 54 E HN 0.390 nan 8.360 nan 0.000 0.443 55 L N 4.602 125.973 121.223 0.246 0.000 2.482 55 L HA 0.241 4.581 4.340 0.000 0.000 0.263 55 L C -1.314 175.630 176.870 0.125 0.000 0.957 55 L CA -0.284 54.700 54.840 0.241 0.000 0.836 55 L CB 1.971 44.195 42.059 0.275 0.000 1.324 55 L HN 0.677 nan 8.230 nan 0.000 0.406 56 D N 4.516 124.973 120.400 0.096 0.000 2.697 56 D HA -0.183 4.457 4.640 0.000 0.000 0.235 56 D C 1.110 177.437 176.300 0.045 0.000 1.167 56 D CA 1.730 55.765 54.000 0.059 0.000 0.656 56 D CB -0.797 40.034 40.800 0.051 0.000 1.025 56 D HN 1.285 nan 8.370 nan 0.000 0.419 57 G N -1.269 107.561 108.800 0.050 0.000 2.184 57 G HA2 -0.322 3.638 3.960 0.000 0.000 0.264 57 G HA3 -0.322 3.638 3.960 0.000 0.000 0.264 57 G C 0.465 175.385 174.900 0.034 0.000 0.975 57 G CA 1.042 46.164 45.100 0.038 0.000 0.642 57 G HN 0.793 nan 8.290 nan 0.000 0.536 58 T N -0.763 113.814 114.554 0.038 0.000 2.887 58 T HA 0.660 5.010 4.350 0.000 0.000 0.292 58 T C -0.547 174.173 174.700 0.033 0.000 1.087 58 T CA -0.704 61.410 62.100 0.023 0.000 1.009 58 T CB 1.137 70.001 68.868 -0.006 0.000 1.203 58 T HN 0.462 nan 8.240 nan 0.000 0.518 59 L N 3.804 125.042 121.223 0.024 0.000 2.272 59 L HA 0.445 4.785 4.340 0.000 0.000 0.284 59 L C 0.207 177.041 176.870 -0.060 0.000 1.045 59 L CA -0.998 53.847 54.840 0.008 0.000 0.842 59 L CB 0.845 42.928 42.059 0.040 0.000 1.224 59 L HN 0.407 nan 8.230 nan 0.000 0.430 60 K N 2.520 122.849 120.400 -0.118 0.000 2.412 60 K HA 0.311 4.631 4.320 0.000 0.000 0.281 60 K C -0.297 176.073 176.600 -0.384 0.000 1.027 60 K CA -0.002 56.098 56.287 -0.310 0.000 0.989 60 K CB 1.272 33.597 32.500 -0.292 0.000 0.935 60 K HN 0.418 nan 8.250 nan 0.000 0.475 61 S N 2.322 117.651 115.700 -0.619 0.000 2.548 61 S HA 0.596 5.067 4.470 0.000 0.000 0.286 61 S C -1.118 173.176 174.600 -0.511 0.000 1.098 61 S CA -0.915 57.089 58.200 -0.326 0.000 0.930 61 S CB 1.554 64.641 63.200 -0.189 0.000 1.070 61 S HN 0.444 nan 8.310 nan 0.000 0.480 62 W N 1.109 122.378 121.300 -0.052 0.000 2.998 62 W HA 0.591 5.252 4.660 0.002 0.000 0.335 62 W C -0.527 176.008 176.519 0.026 0.000 1.110 62 W CA -1.062 56.245 57.345 -0.063 0.000 1.230 62 W CB 1.934 31.309 29.460 -0.141 0.000 1.405 62 W HN 0.736 nan 8.180 nan 0.000 0.493 63 A N 2.507 125.450 122.820 0.205 0.000 2.276 63 A HA 0.612 4.932 4.320 0.000 0.000 0.300 63 A C -0.654 177.029 177.584 0.166 0.000 1.235 63 A CA -0.398 51.752 52.037 0.189 0.000 0.867 63 A CB 0.691 19.693 19.000 0.003 0.000 1.137 63 A HN 0.330 nan 8.150 nan 0.000 0.527 64 V N 6.197 126.240 119.914 0.215 0.000 2.266 64 V HA 0.214 4.334 4.120 0.000 0.000 0.271 64 V C -1.824 174.390 176.094 0.200 0.000 1.032 64 V CA -0.968 61.415 62.300 0.138 0.000 0.806 64 V CB 1.194 33.064 31.823 0.079 0.000 1.052 64 V HN 0.759 nan 8.190 nan 0.000 0.449 65 P HA -0.081 nan 4.420 nan 0.000 0.217 65 P C 1.119 178.529 177.300 0.183 0.000 1.150 65 P CA 1.225 64.430 63.100 0.175 0.000 0.832 65 P CB 0.260 32.010 31.700 0.084 0.000 0.787 66 K N -0.968 119.499 120.400 0.111 0.000 2.387 66 K HA 0.323 4.643 4.320 0.000 0.000 0.198 66 K C 0.742 177.305 176.600 -0.061 0.000 1.022 66 K CA 0.343 56.669 56.287 0.065 0.000 1.128 66 K CB 0.095 32.618 32.500 0.039 0.000 0.853 66 K HN 0.154 nan 8.250 nan 0.000 0.523 67 G N 3.316 112.044 108.800 -0.121 0.000 2.758 67 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 67 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 67 G C -2.933 171.751 174.900 -0.360 0.000 1.389 67 G CA -1.091 43.625 45.100 -0.640 0.000 0.845 67 G HN -0.063 nan 8.290 nan 0.000 0.572 68 P HA 0.442 nan 4.420 nan 0.000 0.272 68 P C -0.130 177.197 177.300 0.045 0.000 1.223 68 P CA -0.153 62.895 63.100 -0.087 0.000 0.784 68 P CB 1.494 33.172 31.700 -0.037 0.000 0.923 69 C N 3.494 122.938 119.300 0.241 0.000 2.535 69 C HA 0.351 4.812 4.460 0.000 0.000 0.319 69 C C 1.673 176.815 174.990 0.254 0.000 1.171 69 C CA -0.575 58.564 59.018 0.201 0.000 1.394 69 C CB -0.212 27.589 27.740 0.101 0.000 1.990 69 C HN 0.567 nan 8.230 nan 0.000 0.466 70 L N 2.447 123.801 121.223 0.218 0.000 2.610 70 L HA 0.105 4.445 4.340 0.000 0.000 0.232 70 L C 0.772 177.619 176.870 -0.037 0.000 1.149 70 L CA 0.784 55.673 54.840 0.083 0.000 0.872 70 L CB -0.351 41.830 42.059 0.203 0.000 0.992 70 L HN 0.691 nan 8.230 nan 0.000 0.447 71 D N 0.607 121.010 120.400 0.005 0.000 2.316 71 D HA 0.119 4.759 4.640 0.000 0.000 0.245 71 D C -1.751 174.513 176.300 -0.059 0.000 1.171 71 D CA -2.094 51.895 54.000 -0.018 0.000 0.856 71 D CB 1.846 42.656 40.800 0.018 0.000 1.090 71 D HN -0.122 nan 8.370 nan 0.000 0.476 72 P HA -0.028 nan 4.420 nan 0.000 0.225 72 P C 0.666 177.931 177.300 -0.058 0.000 1.148 72 P CA 0.702 63.741 63.100 -0.101 0.000 0.779 72 P CB 0.307 31.944 31.700 -0.104 0.000 0.780 73 A N -1.135 121.660 122.820 -0.042 0.000 2.169 73 A HA 0.074 4.394 4.320 0.000 0.000 0.212 73 A C 0.903 178.474 177.584 -0.022 0.000 1.153 73 A CA 0.481 52.498 52.037 -0.033 0.000 0.756 73 A CB -0.457 18.526 19.000 -0.027 0.000 0.813 73 A HN 0.033 nan 8.150 nan 0.000 0.471 74 V N 1.799 121.709 119.914 -0.007 0.000 2.364 74 V HA 0.182 4.302 4.120 0.000 0.000 0.272 74 V C -0.159 175.959 176.094 0.040 0.000 1.036 74 V CA -0.498 61.811 62.300 0.015 0.000 0.880 74 V CB 1.085 32.925 31.823 0.029 0.000 0.991 74 V HN 0.339 nan 8.190 nan 0.000 0.460 75 K N 5.362 125.789 120.400 0.045 0.000 2.183 75 K HA 0.592 4.912 4.320 0.000 0.000 0.274 75 K C -0.464 176.261 176.600 0.208 0.000 1.009 75 K CA -0.797 55.555 56.287 0.109 0.000 0.888 75 K CB 1.328 33.824 32.500 -0.006 0.000 1.078 75 K HN 0.402 nan 8.250 nan 0.000 0.459 76 R N 2.591 123.249 120.500 0.263 0.000 2.480 76 R HA 0.252 4.592 4.340 0.000 0.000 0.306 76 R C -0.648 175.760 176.300 0.179 0.000 0.958 76 R CA -1.216 55.001 56.100 0.194 0.000 0.861 76 R CB 1.180 31.529 30.300 0.082 0.000 1.171 76 R HN 0.483 nan 8.270 nan 0.000 0.445 77 L N 2.308 123.598 121.223 0.111 0.000 2.525 77 L HA 0.244 4.584 4.340 0.000 0.000 0.278 77 L C -0.499 176.281 176.870 -0.151 0.000 1.218 77 L CA 0.609 55.314 54.840 -0.225 0.000 0.878 77 L CB 0.575 42.565 42.059 -0.116 0.000 1.127 77 L HN 0.767 nan 8.230 nan 0.000 0.492 78 A N 5.443 128.142 122.820 -0.202 0.000 2.499 78 A HA 0.620 4.940 4.320 0.000 0.000 0.280 78 A C -1.174 176.511 177.584 0.168 0.000 1.135 78 A CA -0.581 51.445 52.037 -0.018 0.000 0.744 78 A CB 1.033 19.936 19.000 -0.162 0.000 1.213 78 A HN 0.476 nan 8.150 nan 0.000 0.434 79 V N 3.331 123.347 119.914 0.170 0.000 2.364 79 V HA 0.238 4.358 4.120 0.000 0.000 0.272 79 V C 0.661 176.849 176.094 0.155 0.000 1.036 79 V CA -0.336 62.064 62.300 0.168 0.000 0.880 79 V CB 1.238 33.089 31.823 0.047 0.000 0.991 79 V HN 0.969 nan 8.190 nan 0.000 0.460 80 Q N 3.979 123.862 119.800 0.139 0.000 2.274 80 Q HA 0.354 4.694 4.340 0.000 0.000 0.280 80 Q C -0.261 175.610 176.000 -0.215 0.000 1.047 80 Q CA -0.076 55.521 55.803 -0.344 0.000 0.907 80 Q CB 1.129 29.689 28.738 -0.297 0.000 1.171 80 Q HN 0.788 nan 8.270 nan 0.000 0.381 81 V N 0.601 120.343 119.914 -0.287 0.000 3.221 81 V HA 0.555 4.675 4.120 0.000 0.000 0.305 81 V C -0.494 175.503 176.094 -0.161 0.000 1.263 81 V CA -1.081 61.130 62.300 -0.148 0.000 1.048 81 V CB 1.262 33.047 31.823 -0.063 0.000 1.203 81 V HN 0.783 nan 8.190 nan 0.000 0.476 82 E N 1.141 121.304 120.200 -0.062 0.000 2.392 82 E HA 0.186 4.536 4.350 0.000 0.000 0.264 82 E C -0.564 176.022 176.600 -0.023 0.000 1.024 82 E CA 0.048 56.404 56.400 -0.073 0.000 0.903 82 E CB 0.182 29.822 29.700 -0.099 0.000 0.963 82 E HN 0.721 nan 8.360 nan 0.000 0.432 83 D N 2.432 122.774 120.400 -0.097 0.000 2.449 83 D HA 0.088 4.728 4.640 0.000 0.000 0.236 83 D C -0.490 175.775 176.300 -0.059 0.000 1.149 83 D CA 0.658 54.618 54.000 -0.066 0.000 0.878 83 D CB 0.301 41.043 40.800 -0.096 0.000 1.198 83 D HN 0.403 nan 8.370 nan 0.000 0.446 84 H N 0.221 119.208 119.070 -0.138 0.000 2.679 84 H HA 0.401 4.957 4.556 0.000 0.000 0.367 84 H C -2.105 173.177 175.328 -0.076 0.000 1.162 84 H CA -1.721 54.239 56.048 -0.147 0.000 1.181 84 H CB 1.678 31.348 29.762 -0.154 0.000 1.693 84 H HN 0.166 nan 8.280 nan 0.000 0.538 85 P HA 0.028 nan 4.420 nan 0.000 0.275 85 P C 0.741 178.098 177.300 0.096 0.000 1.228 85 P CA -0.169 62.947 63.100 0.028 0.000 0.786 85 P CB 1.253 32.951 31.700 -0.004 0.000 0.927 86 L N 1.002 122.268 121.223 0.071 0.000 2.043 86 L HA -0.205 4.135 4.340 0.000 0.000 0.212 86 L C 1.782 178.706 176.870 0.090 0.000 1.075 86 L CA 1.731 56.617 54.840 0.077 0.000 0.752 86 L CB -0.909 41.184 42.059 0.056 0.000 0.891 86 L HN 0.390 nan 8.230 nan 0.000 0.432 87 D N -1.068 119.387 120.400 0.092 0.000 2.350 87 D HA -0.188 4.453 4.640 0.000 0.000 0.216 87 D C 1.827 178.210 176.300 0.138 0.000 0.968 87 D CA 0.896 54.951 54.000 0.092 0.000 0.894 87 D CB 0.040 40.886 40.800 0.076 0.000 0.909 87 D HN 0.364 nan 8.370 nan 0.000 0.520 88 Y N 1.653 121.979 120.300 0.043 0.000 2.497 88 Y HA -0.035 4.515 4.550 0.000 0.000 0.292 88 Y C 2.212 178.154 175.900 0.069 0.000 1.137 88 Y CA 0.432 58.571 58.100 0.065 0.000 1.285 88 Y CB -0.121 38.375 38.460 0.060 0.000 0.991 88 Y HN -0.065 nan 8.280 nan 0.000 0.556 89 A N -0.549 122.312 122.820 0.068 0.000 2.070 89 A HA -0.154 4.167 4.320 0.000 0.000 0.220 89 A C 1.523 179.054 177.584 -0.087 0.000 1.159 89 A CA 1.933 53.955 52.037 -0.026 0.000 0.656 89 A CB -0.361 18.629 19.000 -0.017 0.000 0.800 89 A HN 0.460 nan 8.150 nan 0.000 0.453 90 D N -2.039 118.321 120.400 -0.067 0.000 2.398 90 D HA 0.152 4.792 4.640 0.000 0.000 0.210 90 D C -0.138 176.088 176.300 -0.122 0.000 1.094 90 D CA -0.279 53.670 54.000 -0.086 0.000 0.839 90 D CB -0.043 40.728 40.800 -0.047 0.000 0.963 90 D HN 0.439 nan 8.370 nan 0.000 0.506 91 F N 2.532 122.269 119.950 -0.356 0.000 2.495 91 F HA 0.147 4.675 4.527 0.000 0.000 0.365 91 F C 0.302 175.886 175.800 -0.360 0.000 1.090 91 F CA 0.117 57.866 58.000 -0.417 0.000 1.235 91 F CB 0.588 39.103 39.000 -0.808 0.000 1.119 91 F HN -0.280 nan 8.300 nan 0.000 0.562 92 E N 3.979 123.555 120.200 -1.040 0.000 2.293 92 E HA 0.685 5.036 4.350 0.000 0.000 0.270 92 E C -0.236 175.671 176.600 -1.155 0.000 0.879 92 E CA -0.783 55.100 56.400 -0.862 0.000 0.756 92 E CB 2.034 31.479 29.700 -0.426 0.000 1.208 92 E HN 0.940 nan 8.360 nan 0.000 0.428 93 G N 0.883 109.252 108.800 -0.719 0.000 2.373 93 G HA2 0.092 4.053 3.960 0.000 0.000 0.250 93 G HA3 0.092 4.053 3.960 0.000 0.000 0.250 93 G C -1.292 173.576 174.900 -0.055 0.000 1.304 93 G CA -0.727 44.133 45.100 -0.400 0.000 0.948 93 G HN 0.356 nan 8.290 nan 0.000 0.474 94 S N 0.077 115.848 115.700 0.119 0.000 2.502 94 S HA 0.705 5.176 4.470 0.000 0.000 0.304 94 S C -0.597 174.133 174.600 0.217 0.000 1.097 94 S CA -0.537 57.750 58.200 0.145 0.000 1.045 94 S CB 1.397 64.649 63.200 0.087 0.000 1.019 94 S HN 0.560 nan 8.310 nan 0.000 0.481 95 I N 4.229 124.916 120.570 0.194 0.000 2.355 95 I HA 0.391 4.561 4.170 0.000 0.000 0.288 95 I C -2.399 173.805 176.117 0.145 0.000 0.999 95 I CA -2.829 58.573 61.300 0.170 0.000 1.163 95 I CB 0.870 38.974 38.000 0.175 0.000 1.316 95 I HN 0.280 nan 8.210 nan 0.000 0.454 96 P HA 0.239 nan 4.420 nan 0.000 0.272 96 P C 0.093 177.437 177.300 0.072 0.000 1.230 96 P CA 0.030 63.174 63.100 0.073 0.000 0.788 96 P CB 0.456 32.185 31.700 0.048 0.000 0.949 103 G N -0.736 108.206 108.800 0.237 0.000 2.398 103 G HA2 0.434 4.394 3.960 0.000 0.000 0.251 103 G HA3 0.434 4.394 3.960 0.000 0.000 0.251 103 G C -2.189 172.822 174.900 0.185 0.000 1.277 103 G CA 0.058 45.253 45.100 0.159 0.000 0.927 103 G HN 0.698 nan 8.290 nan 0.000 0.477 104 D N 0.249 120.720 120.400 0.117 0.000 2.382 104 D HA 0.469 5.109 4.640 0.000 0.000 0.245 104 D C -0.033 176.296 176.300 0.048 0.000 1.120 104 D CA 0.280 54.315 54.000 0.059 0.000 0.890 104 D CB 1.979 42.786 40.800 0.011 0.000 1.201 104 D HN 0.272 nan 8.370 nan 0.000 0.433 105 V N 3.113 123.003 119.914 -0.040 0.000 2.540 105 V HA 0.479 4.599 4.120 0.000 0.000 0.302 105 V C 0.334 176.347 176.094 -0.135 0.000 1.035 105 V CA -0.797 61.434 62.300 -0.115 0.000 0.873 105 V CB 1.583 33.346 31.823 -0.100 0.000 0.992 105 V HN 0.408 nan 8.190 nan 0.000 0.428 106 I N 1.819 122.326 120.570 -0.104 0.000 2.892 106 I HA 0.740 4.910 4.170 0.000 0.000 0.306 106 I C -0.765 175.323 176.117 -0.048 0.000 1.078 106 I CA -1.136 60.110 61.300 -0.091 0.000 1.032 106 I CB 2.401 40.381 38.000 -0.033 0.000 1.229 106 I HN 0.225 nan 8.210 nan 0.000 0.435 107 V N 3.956 123.833 119.914 -0.061 0.000 2.372 107 V HA 0.024 4.144 4.120 0.000 0.000 0.261 107 V C 0.145 176.267 176.094 0.046 0.000 1.055 107 V CA 0.107 62.386 62.300 -0.033 0.000 0.930 107 V CB 0.413 32.176 31.823 -0.100 0.000 1.031 107 V HN 0.982 nan 8.190 nan 0.000 0.479 108 W N 4.111 125.379 121.300 -0.053 0.000 2.523 108 W HA 0.149 4.809 4.660 -0.000 0.000 0.278 108 W C 0.583 177.108 176.519 0.010 0.000 1.236 108 W CA 0.684 58.039 57.345 0.016 0.000 1.306 108 W CB 0.502 30.038 29.460 0.127 0.000 1.101 108 W HN 0.582 nan 8.180 nan 0.000 0.577 109 D N -0.587 119.832 120.400 0.030 0.000 2.609 109 D HA 0.356 4.996 4.640 0.000 0.000 0.239 109 D C -1.189 174.950 176.300 -0.268 0.000 1.229 109 D CA -0.711 53.193 54.000 -0.162 0.000 0.808 109 D CB 1.240 42.029 40.800 -0.018 0.000 1.448 109 D HN 0.083 nan 8.370 nan 0.000 0.433 110 R N 1.040 121.396 120.500 -0.239 0.000 2.692 110 R HA 0.795 5.136 4.340 0.000 0.000 0.269 110 R C -0.444 175.839 176.300 -0.029 0.000 1.030 110 R CA -0.787 55.137 56.100 -0.293 0.000 0.882 110 R CB 1.343 31.534 30.300 -0.183 0.000 1.250 110 R HN 0.628 nan 8.270 nan 0.000 0.465 111 G N 0.151 108.999 108.800 0.079 0.000 2.513 111 G HA2 0.482 4.442 3.960 0.000 0.000 0.182 111 G HA3 0.482 4.442 3.960 0.000 0.000 0.182 111 G C -1.791 173.282 174.900 0.288 0.000 1.190 111 G CA -0.215 45.020 45.100 0.225 0.000 0.987 111 G HN 0.897 nan 8.290 nan 0.000 0.479 112 A N -0.712 122.282 122.820 0.290 0.000 2.430 112 A HA 0.908 5.229 4.320 0.000 0.000 0.300 112 A C -0.972 176.787 177.584 0.292 0.000 1.124 112 A CA -0.061 52.129 52.037 0.256 0.000 0.766 112 A CB 1.433 20.504 19.000 0.118 0.000 1.328 112 A HN 1.906 nan 8.150 nan 0.000 0.424 113 W N 0.255 121.584 121.300 0.049 0.000 2.975 113 W HA 0.795 5.455 4.660 0.000 0.000 0.342 113 W C -1.825 174.726 176.519 0.053 0.000 1.168 113 W CA -0.845 56.516 57.345 0.026 0.000 1.141 113 W CB 0.825 30.268 29.460 -0.027 0.000 1.445 113 W HN 0.673 nan 8.180 nan 0.000 0.560 114 T N 3.237 117.754 114.554 -0.062 0.000 2.971 114 T HA 0.390 4.741 4.350 0.000 0.000 0.304 114 T C -2.750 171.903 174.700 -0.078 0.000 1.038 114 T CA -1.088 60.806 62.100 -0.345 0.000 1.007 114 T CB 2.369 71.145 68.868 -0.153 0.000 1.055 114 T HN 0.136 nan 8.240 nan 0.000 0.451 115 P HA 0.359 nan 4.420 nan 0.000 0.277 115 P C 0.001 177.354 177.300 0.088 0.000 1.240 115 P CA -0.525 62.645 63.100 0.116 0.000 0.798 115 P CB 1.226 32.962 31.700 0.061 0.000 0.979 116 L N 0.015 121.325 121.223 0.145 0.000 2.640 116 L HA 0.288 4.628 4.340 0.000 0.000 0.230 116 L C 0.365 177.286 176.870 0.085 0.000 1.123 116 L CA 0.460 55.355 54.840 0.091 0.000 0.900 116 L CB -0.052 42.059 42.059 0.085 0.000 1.146 116 L HN 0.289 nan 8.230 nan 0.000 0.484 117 D N -1.549 118.910 120.400 0.098 0.000 2.626 117 D HA 0.101 4.741 4.640 0.000 0.000 0.278 117 D C -1.104 175.250 176.300 0.089 0.000 1.211 117 D CA -0.571 53.482 54.000 0.089 0.000 0.903 117 D CB 1.386 42.244 40.800 0.097 0.000 1.408 117 D HN -0.252 nan 8.370 nan 0.000 0.454 118 D N 1.628 122.078 120.400 0.083 0.000 2.455 118 D HA -0.005 4.635 4.640 0.000 0.000 0.265 118 D C -1.404 174.967 176.300 0.118 0.000 1.284 118 D CA -0.956 53.096 54.000 0.086 0.000 0.944 118 D CB 0.963 41.811 40.800 0.079 0.000 1.121 118 D HN -0.034 nan 8.370 nan 0.000 0.525 119 P HA -0.074 nan 4.420 nan 0.000 0.220 119 P C 1.246 178.660 177.300 0.189 0.000 1.152 119 P CA 0.665 63.890 63.100 0.208 0.000 0.812 119 P CB 0.510 32.373 31.700 0.273 0.000 0.792 120 R N 0.331 120.920 120.500 0.147 0.000 2.066 120 R HA -0.101 4.240 4.340 0.000 0.000 0.232 120 R C 2.565 178.946 176.300 0.136 0.000 1.131 120 R CA 1.379 57.559 56.100 0.132 0.000 0.955 120 R CB -0.739 29.621 30.300 0.099 0.000 0.851 120 R HN 0.259 nan 8.270 nan 0.000 0.432 121 E N 0.207 120.479 120.200 0.122 0.000 2.110 121 E HA -0.158 4.193 4.350 0.000 0.000 0.193 121 E C 2.006 178.699 176.600 0.156 0.000 0.988 121 E CA 1.335 57.808 56.400 0.122 0.000 0.804 121 E CB -0.156 29.605 29.700 0.102 0.000 0.745 121 E HN 0.430 nan 8.360 nan 0.000 0.458 122 G N 1.336 110.238 108.800 0.171 0.000 2.421 122 G HA2 -0.248 3.713 3.960 0.000 0.000 0.216 122 G HA3 -0.248 3.713 3.960 0.000 0.000 0.216 122 G C 1.599 176.685 174.900 0.309 0.000 1.171 122 G CA 0.644 45.868 45.100 0.207 0.000 0.775 122 G HN 0.216 nan 8.290 nan 0.000 0.543 123 L N -0.060 121.350 121.223 0.311 0.000 2.046 123 L HA -0.079 4.261 4.340 0.000 0.000 0.208 123 L C 2.951 180.058 176.870 0.396 0.000 1.077 123 L CA 1.299 56.391 54.840 0.419 0.000 0.747 123 L CB -0.339 41.886 42.059 0.277 0.000 0.896 123 L HN 0.323 nan 8.230 nan 0.000 0.432 124 E N 0.238 120.587 120.200 0.249 0.000 2.047 124 E HA -0.251 4.099 4.350 0.000 0.000 0.191 124 E C 2.022 178.719 176.600 0.162 0.000 0.987 124 E CA 1.460 57.971 56.400 0.185 0.000 0.799 124 E CB 0.030 29.808 29.700 0.130 0.000 0.752 124 E HN 0.491 nan 8.360 nan 0.000 0.449 125 K N -0.552 119.946 120.400 0.163 0.000 2.459 125 K HA 0.065 4.385 4.320 0.000 0.000 0.193 125 K C 0.939 177.596 176.600 0.095 0.000 1.030 125 K CA 0.881 57.240 56.287 0.120 0.000 1.026 125 K CB 0.543 33.117 32.500 0.123 0.000 0.809 125 K HN 0.156 nan 8.250 nan 0.000 0.504 126 G N 1.440 110.321 108.800 0.135 0.000 2.140 126 G HA2 -0.267 3.694 3.960 0.000 0.000 0.211 126 G HA3 -0.267 3.694 3.960 0.000 0.000 0.211 126 G C -0.695 174.281 174.900 0.127 0.000 1.013 126 G CA 0.237 45.271 45.100 -0.109 0.000 0.705 126 G HN 0.698 nan 8.290 nan 0.000 0.508 127 H N -1.145 118.084 119.070 0.265 0.000 3.149 127 H HA 0.505 5.061 4.556 -0.001 0.000 0.334 127 H C -1.644 173.922 175.328 0.397 0.000 1.000 127 H CA -0.858 55.390 56.048 0.334 0.000 1.415 127 H CB 1.417 31.303 29.762 0.207 0.000 1.819 127 H HN 0.269 nan 8.280 nan 0.000 0.486 128 L N 4.508 125.830 121.223 0.165 0.000 2.305 128 L HA 0.390 4.731 4.340 0.000 0.000 0.284 128 L C -0.679 176.255 176.870 0.106 0.000 1.013 128 L CA -0.138 54.758 54.840 0.093 0.000 0.819 128 L CB 1.650 43.797 42.059 0.147 0.000 1.227 128 L HN 0.492 nan 8.230 nan 0.000 0.417 129 S N 5.207 120.921 115.700 0.024 0.000 2.454 129 S HA 0.873 5.343 4.470 0.000 0.000 0.306 129 S C -0.862 173.926 174.600 0.313 0.000 1.100 129 S CA -0.416 57.843 58.200 0.099 0.000 1.087 129 S CB 0.290 63.537 63.200 0.077 0.000 1.019 129 S HN 0.495 nan 8.310 nan 0.000 0.480 130 F N 1.501 121.487 119.950 0.061 0.000 2.741 130 F HA 0.893 5.421 4.527 0.001 0.000 0.313 130 F C -0.861 175.056 175.800 0.196 0.000 1.153 130 F CA -1.283 56.838 58.000 0.202 0.000 0.931 130 F CB 0.819 40.071 39.000 0.421 0.000 1.335 130 F HN 0.642 nan 8.300 nan 0.000 0.460 131 A N 1.631 124.657 122.820 0.343 0.000 2.374 131 A HA 0.869 5.189 4.320 0.000 0.000 0.317 131 A C -1.663 176.120 177.584 0.331 0.000 1.094 131 A CA -0.896 51.277 52.037 0.227 0.000 0.765 131 A CB 1.463 20.541 19.000 0.129 0.000 1.268 131 A HN 0.845 nan 8.150 nan 0.000 0.438 132 L N 1.027 122.396 121.223 0.242 0.000 2.334 132 L HA 0.474 4.814 4.340 0.000 0.000 0.276 132 L C -0.886 176.035 176.870 0.083 0.000 1.014 132 L CA -0.644 54.234 54.840 0.064 0.000 0.815 132 L CB 2.064 44.012 42.059 -0.184 0.000 1.268 132 L HN 0.758 nan 8.230 nan 0.000 0.428 133 D N 2.039 122.481 120.400 0.069 0.000 2.441 133 D HA 0.419 5.059 4.640 0.000 0.000 0.287 133 D C -0.084 176.303 176.300 0.144 0.000 1.198 133 D CA -0.116 53.944 54.000 0.101 0.000 0.894 133 D CB 0.976 41.831 40.800 0.091 0.000 1.070 133 D HN 0.599 nan 8.370 nan 0.000 0.499 134 G N 0.679 109.576 108.800 0.162 0.000 2.820 134 G HA2 0.300 4.260 3.960 0.000 0.000 0.291 134 G HA3 0.300 4.260 3.960 0.000 0.000 0.291 134 G C 0.596 175.578 174.900 0.136 0.000 1.323 134 G CA -0.387 44.864 45.100 0.252 0.000 1.055 134 G HN 0.199 nan 8.290 nan 0.000 0.520 135 E N -0.700 119.550 120.200 0.083 0.000 2.112 135 E HA 0.034 4.384 4.350 0.000 0.000 0.190 135 E C 1.961 178.558 176.600 -0.006 0.000 0.979 135 E CA 1.463 57.866 56.400 0.005 0.000 0.814 135 E CB 0.108 29.770 29.700 -0.063 0.000 0.762 135 E HN 0.487 nan 8.360 nan 0.000 0.460 136 K N -0.980 119.410 120.400 -0.017 0.000 2.344 136 K HA 0.291 4.611 4.320 0.000 0.000 0.200 136 K C 0.134 176.841 176.600 0.179 0.000 1.132 136 K CA 0.040 56.321 56.287 -0.010 0.000 0.935 136 K CB 0.668 32.970 32.500 -0.329 0.000 1.089 136 K HN 0.022 nan 8.250 nan 0.000 0.496 137 L N 0.961 122.334 121.223 0.250 0.000 2.322 137 L HA 0.403 4.744 4.340 0.000 0.000 0.279 137 L C -0.052 176.991 176.870 0.288 0.000 1.036 137 L CA -0.553 54.504 54.840 0.363 0.000 0.807 137 L CB 1.727 43.979 42.059 0.322 0.000 1.226 137 L HN 0.011 nan 8.230 nan 0.000 0.433 138 S N 0.652 116.586 115.700 0.390 0.000 0.000 138 S HA 0.866 5.336 4.470 0.000 0.000 0.000 138 S C -0.361 174.439 174.600 0.333 0.000 0.000 138 S CA 0.299 58.667 58.200 0.280 0.000 0.000 138 S CB 1.474 64.768 63.200 0.157 0.000 0.000 138 S HN 1.230 nan 8.310 nan 0.000 0.000 139 G N 1.501 110.404 108.800 0.172 0.000 2.693 139 G HA2 -0.118 3.842 3.960 0.000 0.000 0.226 139 G HA3 -0.118 3.842 3.960 0.000 0.000 0.226 139 G C -1.028 173.903 174.900 0.053 0.000 1.354 139 G CA -0.209 44.919 45.100 0.046 0.000 0.873 139 G HN 0.864 nan 8.290 nan 0.000 0.562 140 R N -1.207 119.183 120.500 -0.182 0.000 2.540 140 R HA 0.676 5.017 4.340 0.000 0.000 0.287 140 R C -0.895 175.040 176.300 -0.609 0.000 0.980 140 R CA -0.400 55.553 56.100 -0.245 0.000 0.966 140 R CB 1.358 31.528 30.300 -0.216 0.000 1.106 140 R HN 0.537 nan 8.270 nan 0.000 0.480 141 W N 0.206 121.077 121.300 -0.714 0.000 3.083 141 W HA 0.379 5.040 4.660 0.002 0.000 0.333 141 W C -0.285 175.649 176.519 -0.974 0.000 1.217 141 W CA -0.486 56.361 57.345 -0.831 0.000 1.170 141 W CB 1.314 30.103 29.460 -1.117 0.000 1.437 141 W HN 0.331 nan 8.180 nan 0.000 0.557 142 H N 1.801 120.866 119.070 -0.008 0.000 2.600 142 H HA 0.547 5.102 4.556 -0.001 0.000 0.357 142 H C -1.200 174.309 175.328 0.300 0.000 1.106 142 H CA -0.852 55.321 56.048 0.208 0.000 1.193 142 H CB 2.282 32.195 29.762 0.253 0.000 1.594 142 H HN 0.143 nan 8.280 nan 0.000 0.526 143 L N 4.363 125.900 121.223 0.523 0.000 2.305 143 L HA 0.448 4.789 4.340 0.000 0.000 0.284 143 L C -0.416 176.859 176.870 0.674 0.000 1.013 143 L CA -0.437 54.621 54.840 0.364 0.000 0.819 143 L CB 1.109 43.087 42.059 -0.134 0.000 1.227 143 L HN 0.386 nan 8.230 nan 0.000 0.417 144 I N 3.841 124.759 120.570 0.581 0.000 2.436 144 I HA 0.445 4.616 4.170 0.000 0.000 0.289 144 I C -0.191 176.016 176.117 0.151 0.000 1.010 144 I CA -0.540 60.986 61.300 0.376 0.000 1.098 144 I CB 2.011 40.139 38.000 0.213 0.000 1.266 144 I HN 0.544 nan 8.210 nan 0.000 0.434 145 R N 3.463 123.727 120.500 -0.394 0.000 2.428 145 R HA 0.392 4.732 4.340 0.000 0.000 0.294 145 R C -0.084 176.020 176.300 -0.325 0.000 1.000 145 R CA -0.332 55.258 56.100 -0.851 0.000 0.960 145 R CB 1.608 30.849 30.300 -1.765 0.000 1.076 145 R HN 0.669 nan 8.270 nan 0.000 0.475 146 T N 1.320 115.765 114.554 -0.181 0.000 2.926 146 T HA -0.019 4.331 4.350 0.000 0.000 0.307 146 T C 1.080 175.714 174.700 -0.109 0.000 1.059 146 T CA -0.333 61.734 62.100 -0.055 0.000 1.122 146 T CB 0.303 69.190 68.868 0.032 0.000 0.972 146 T HN 0.792 nan 8.240 nan 0.000 0.545 147 N N 3.744 122.403 118.700 -0.067 0.000 2.336 147 N HA 0.051 4.791 4.740 0.000 0.000 0.189 147 N C 0.126 175.615 175.510 -0.035 0.000 1.113 147 N CA -0.213 52.801 53.050 -0.059 0.000 0.858 147 N CB -0.439 38.021 38.487 -0.045 0.000 0.970 147 N HN 0.410 nan 8.380 nan 0.000 0.471 148 L N 1.908 123.117 121.223 -0.024 0.000 2.477 148 L HA 0.308 4.648 4.340 0.000 0.000 0.272 148 L C 0.823 177.688 176.870 -0.009 0.000 1.157 148 L CA 0.046 54.880 54.840 -0.010 0.000 0.889 148 L CB -0.068 41.993 42.059 0.004 0.000 1.158 148 L HN 0.383 nan 8.230 nan 0.000 0.473 149 R N 3.935 124.432 120.500 -0.006 0.000 2.537 149 R HA 0.386 4.727 4.340 0.000 0.000 0.281 149 R C 1.284 177.585 176.300 0.002 0.000 0.988 149 R CA 0.440 56.539 56.100 -0.002 0.000 1.077 149 R CB -1.428 28.871 30.300 -0.000 0.000 0.932 149 R HN 1.728 nan 8.270 nan 0.000 0.409 150 G N 0.625 109.427 108.800 0.004 0.000 2.155 150 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 150 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 150 G C 0.590 175.496 174.900 0.011 0.000 0.983 150 G CA 0.616 45.721 45.100 0.008 0.000 0.676 150 G HN 0.674 nan 8.290 nan 0.000 0.528 151 K N -0.455 119.950 120.400 0.009 0.000 2.619 151 K HA 0.217 4.537 4.320 0.000 0.000 0.201 151 K C 1.527 178.132 176.600 0.008 0.000 1.090 151 K CA -0.328 55.968 56.287 0.015 0.000 1.063 151 K CB 0.492 33.005 32.500 0.022 0.000 0.810 151 K HN 0.261 nan 8.250 nan 0.000 0.506 152 Q N 0.390 120.194 119.800 0.007 0.000 2.364 152 Q HA -0.072 4.268 4.340 0.000 0.000 0.209 152 Q C 1.604 177.642 176.000 0.064 0.000 0.977 152 Q CA 1.266 57.067 55.803 -0.002 0.000 0.885 152 Q CB -0.084 28.665 28.738 0.018 0.000 0.941 152 Q HN 0.331 nan 8.270 nan 0.000 0.464 153 S N -0.873 114.887 115.700 0.101 0.000 2.562 153 S HA 0.026 4.496 4.470 0.000 0.000 0.221 153 S C 0.727 175.495 174.600 0.281 0.000 0.975 153 S CA -0.082 58.237 58.200 0.198 0.000 0.918 153 S CB 0.149 63.412 63.200 0.105 0.000 0.772 153 S HN 0.207 nan 8.310 nan 0.000 0.531 154 Q N 1.195 121.071 119.800 0.126 0.000 2.349 154 Q HA 0.310 4.650 4.340 0.000 0.000 0.254 154 Q C -1.494 174.514 176.000 0.014 0.000 0.980 154 Q CA -0.179 55.662 55.803 0.062 0.000 0.924 154 Q CB 0.580 29.311 28.738 -0.010 0.000 1.209 154 Q HN 0.527 nan 8.270 nan 0.000 0.445 155 W N 1.998 123.216 121.300 -0.138 0.000 2.762 155 W HA 0.566 5.225 4.660 -0.001 0.000 0.355 155 W C -0.629 175.571 176.519 -0.530 0.000 1.124 155 W CA -0.544 56.730 57.345 -0.119 0.000 1.141 155 W CB 0.945 30.420 29.460 0.025 0.000 1.432 155 W HN 0.378 nan 8.180 nan 0.000 0.586 156 F N 1.864 121.966 119.950 0.253 0.000 2.547 156 F HA 0.441 4.968 4.527 0.000 0.000 0.316 156 F C -0.507 175.345 175.800 0.087 0.000 1.121 156 F CA -1.082 56.991 58.000 0.121 0.000 0.911 156 F CB 1.330 40.377 39.000 0.077 0.000 1.179 156 F HN -0.109 nan 8.300 nan 0.000 0.443 157 L N 4.879 126.178 121.223 0.126 0.000 2.275 157 L HA 0.827 5.167 4.340 0.000 0.000 0.288 157 L C -1.158 175.825 176.870 0.189 0.000 1.046 157 L CA -0.424 54.446 54.840 0.050 0.000 0.805 157 L CB 1.089 43.013 42.059 -0.224 0.000 1.193 157 L HN 0.384 nan 8.230 nan 0.000 0.426 158 V N 4.252 124.314 119.914 0.247 0.000 2.623 158 V HA 0.425 4.545 4.120 0.000 0.000 0.304 158 V C -0.314 175.828 176.094 0.081 0.000 1.054 158 V CA -1.039 61.364 62.300 0.173 0.000 0.882 158 V CB 1.620 33.524 31.823 0.134 0.000 1.002 158 V HN 0.707 nan 8.190 nan 0.000 0.424 159 K N 3.492 123.763 120.400 -0.215 0.000 2.401 159 K HA 0.608 4.928 4.320 0.000 0.000 0.278 159 K C 0.114 176.471 176.600 -0.406 0.000 1.018 159 K CA 0.427 56.246 56.287 -0.780 0.000 0.981 159 K CB 1.004 32.995 32.500 -0.849 0.000 0.933 159 K HN 0.936 nan 8.250 nan 0.000 0.477 160 A N 4.188 126.728 122.820 -0.466 0.000 2.286 160 A HA 0.320 4.641 4.320 0.000 0.000 0.286 160 A C -0.656 176.800 177.584 -0.212 0.000 1.097 160 A CA -0.583 51.337 52.037 -0.195 0.000 0.821 160 A CB 0.281 19.165 19.000 -0.193 0.000 1.076 160 A HN 0.756 nan 8.150 nan 0.000 0.490 161 K N 1.421 121.753 120.400 -0.114 0.000 2.382 161 K HA 0.272 4.592 4.320 0.000 0.000 0.286 161 K C -0.909 175.629 176.600 -0.103 0.000 1.062 161 K CA 0.469 56.694 56.287 -0.104 0.000 1.000 161 K CB 0.061 32.522 32.500 -0.064 0.000 0.954 161 K HN 0.865 nan 8.250 nan 0.000 0.470 162 D N 0.222 120.551 120.400 -0.118 0.000 2.992 162 D HA 0.064 4.704 4.640 0.000 0.000 0.349 162 D C 0.861 177.108 176.300 -0.087 0.000 1.393 162 D CA -0.653 53.291 54.000 -0.093 0.000 0.887 162 D CB -0.278 40.464 40.800 -0.097 0.000 1.447 162 D HN 0.199 nan 8.370 nan 0.000 0.524 163 G N -0.977 107.782 108.800 -0.068 0.000 2.498 163 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 163 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 163 G C 0.753 175.612 174.900 -0.067 0.000 1.119 163 G CA 0.622 45.687 45.100 -0.059 0.000 0.766 163 G HN 0.380 nan 8.290 nan 0.000 0.552 164 E N 0.187 120.341 120.200 -0.077 0.000 2.472 164 E HA 0.262 4.612 4.350 0.000 0.000 0.196 164 E C 1.415 177.963 176.600 -0.087 0.000 1.033 164 E CA 0.055 56.416 56.400 -0.065 0.000 0.886 164 E CB 0.371 30.055 29.700 -0.026 0.000 0.944 164 E HN 0.333 nan 8.360 nan 0.000 0.492 165 A N 2.054 124.800 122.820 -0.123 0.000 2.462 165 A HA 0.320 4.640 4.320 0.000 0.000 0.243 165 A C 0.259 177.805 177.584 -0.064 0.000 1.076 165 A CA 0.104 52.066 52.037 -0.124 0.000 0.773 165 A CB 0.398 19.314 19.000 -0.140 0.000 1.010 165 A HN -0.081 nan 8.150 nan 0.000 0.493 166 R N 1.173 121.664 120.500 -0.014 0.000 2.651 166 R HA 0.363 4.703 4.340 0.000 0.000 0.278 166 R C -0.478 175.861 176.300 0.064 0.000 1.010 166 R CA -0.537 55.581 56.100 0.029 0.000 0.896 166 R CB 1.703 32.057 30.300 0.090 0.000 1.211 166 R HN 0.833 nan 8.270 nan 0.000 0.456 167 S N 1.623 117.357 115.700 0.056 0.000 2.549 167 S HA 0.005 4.475 4.470 0.000 0.000 0.283 167 S C 1.327 175.982 174.600 0.091 0.000 1.320 167 S CA -0.499 57.733 58.200 0.053 0.000 1.058 167 S CB 0.462 63.684 63.200 0.037 0.000 0.882 167 S HN 0.548 nan 8.310 nan 0.000 0.498 168 L N 4.620 125.883 121.223 0.067 0.000 2.131 168 L HA -0.015 4.325 4.340 0.000 0.000 0.210 168 L C 1.830 178.734 176.870 0.056 0.000 1.092 168 L CA 2.526 57.405 54.840 0.066 0.000 0.759 168 L CB -0.884 41.199 42.059 0.041 0.000 0.903 168 L HN 0.912 nan 8.230 nan 0.000 0.435 169 D N -2.018 118.411 120.400 0.048 0.000 2.269 169 D HA -0.159 4.481 4.640 0.000 0.000 0.208 169 D C 1.829 178.164 176.300 0.058 0.000 0.963 169 D CA 0.847 54.872 54.000 0.041 0.000 0.864 169 D CB -0.235 40.583 40.800 0.030 0.000 0.936 169 D HN 0.264 nan 8.370 nan 0.000 0.505 170 R N -1.019 119.533 120.500 0.088 0.000 2.156 170 R HA 0.263 4.603 4.340 0.000 0.000 0.207 170 R C -0.217 176.212 176.300 0.215 0.000 1.040 170 R CA 0.149 56.321 56.100 0.120 0.000 1.013 170 R CB 0.106 30.470 30.300 0.106 0.000 0.931 170 R HN 0.304 nan 8.270 nan 0.000 0.465 171 F N 1.333 121.301 119.950 0.030 0.000 2.730 171 F HA 0.227 4.755 4.527 0.001 0.000 0.335 171 F C -1.624 174.209 175.800 0.055 0.000 1.212 171 F CA -1.281 56.745 58.000 0.043 0.000 1.016 171 F CB 1.480 40.505 39.000 0.042 0.000 1.290 171 F HN -0.242 nan 8.300 nan 0.000 0.495 172 D N 5.368 125.555 120.400 -0.356 0.000 2.427 172 D HA 0.132 4.772 4.640 0.000 0.000 0.226 172 D C 0.731 176.766 176.300 -0.442 0.000 1.076 172 D CA 0.027 53.876 54.000 -0.253 0.000 0.849 172 D CB 1.968 42.693 40.800 -0.125 0.000 1.052 172 D HN 0.454 nan 8.370 nan 0.000 0.515 173 V N 5.113 124.881 119.914 -0.242 0.000 2.568 173 V HA -0.193 3.928 4.120 0.000 0.000 0.253 173 V C 1.974 178.150 176.094 0.137 0.000 1.072 173 V CA 1.650 63.910 62.300 -0.067 0.000 1.084 173 V CB -0.301 31.746 31.823 0.373 0.000 0.676 173 V HN 0.636 nan 8.190 nan 0.000 0.469 174 L N -0.817 120.452 121.223 0.076 0.000 2.217 174 L HA -0.098 4.242 4.340 0.000 0.000 0.211 174 L C 2.544 179.490 176.870 0.128 0.000 1.107 174 L CA 1.529 56.434 54.840 0.109 0.000 0.783 174 L CB -0.522 41.461 42.059 -0.128 0.000 0.919 174 L HN 0.257 nan 8.230 nan 0.000 0.442 175 K N -0.636 119.766 120.400 0.003 0.000 2.168 175 K HA -0.018 4.302 4.320 0.000 0.000 0.201 175 K C 2.020 178.607 176.600 -0.022 0.000 1.049 175 K CA 0.335 56.619 56.287 -0.006 0.000 0.974 175 K CB 0.220 32.690 32.500 -0.050 0.000 0.792 175 K HN 0.073 nan 8.250 nan 0.000 0.463 176 E N 0.826 120.940 120.200 -0.142 0.000 2.150 176 E HA -0.085 4.266 4.350 0.000 0.000 0.193 176 E C 0.372 176.982 176.600 0.015 0.000 0.985 176 E CA 1.005 57.328 56.400 -0.128 0.000 0.814 176 E CB 0.162 29.618 29.700 -0.407 0.000 0.752 176 E HN 0.148 nan 8.360 nan 0.000 0.466 177 R N 0.678 121.226 120.500 0.079 0.000 2.629 177 R HA 0.175 4.515 4.340 0.000 0.000 0.277 177 R C -2.111 174.296 176.300 0.179 0.000 1.637 177 R CA -0.957 55.192 56.100 0.082 0.000 1.663 177 R CB 1.332 31.645 30.300 0.021 0.000 1.228 177 R HN -0.015 nan 8.270 nan 0.000 0.632 178 P HA 0.073 nan 4.420 nan 0.000 0.261 178 P C -0.412 177.071 177.300 0.305 0.000 1.268 178 P CA 0.276 63.599 63.100 0.372 0.000 0.833 178 P CB 0.555 32.382 31.700 0.212 0.000 1.231 179 D N -0.192 120.273 120.400 0.107 0.000 2.387 179 D HA 0.115 4.755 4.640 0.000 0.000 0.255 179 D C 0.195 176.491 176.300 -0.007 0.000 1.081 179 D CA -0.318 53.714 54.000 0.054 0.000 0.994 179 D CB 0.988 41.791 40.800 0.005 0.000 1.127 179 D HN -0.151 nan 8.370 nan 0.000 0.513 180 S N -0.357 115.344 115.700 0.002 0.000 2.549 180 S HA 0.057 4.527 4.470 0.000 0.000 0.286 180 S C 1.161 175.708 174.600 -0.087 0.000 1.314 180 S CA -0.650 57.530 58.200 -0.034 0.000 1.062 180 S CB 0.434 63.610 63.200 -0.041 0.000 0.865 180 S HN 0.311 nan 8.310 nan 0.000 0.498 181 V N 4.031 123.876 119.914 -0.114 0.000 3.649 181 V HA 0.277 4.398 4.120 0.000 0.000 0.275 181 V C 1.222 177.262 176.094 -0.089 0.000 1.281 181 V CA 0.667 62.896 62.300 -0.119 0.000 1.143 181 V CB -0.789 30.945 31.823 -0.148 0.000 0.892 181 V HN 0.822 nan 8.190 nan 0.000 0.441 182 L N 0.830 122.002 121.223 -0.085 0.000 2.537 182 L HA 0.264 4.604 4.340 0.000 0.000 0.224 182 L C 1.996 178.822 176.870 -0.073 0.000 1.065 182 L CA 1.070 55.862 54.840 -0.080 0.000 0.860 182 L CB 0.305 42.307 42.059 -0.095 0.000 1.086 182 L HN 0.526 nan 8.230 nan 0.000 0.482 183 S N -2.070 113.587 115.700 -0.072 0.000 2.846 183 S HA 0.115 4.585 4.470 0.000 0.000 0.249 183 S C 0.232 174.802 174.600 -0.050 0.000 1.028 183 S CA -0.537 57.624 58.200 -0.065 0.000 1.043 183 S CB 0.074 63.226 63.200 -0.079 0.000 0.990 183 S HN 0.228 nan 8.310 nan 0.000 0.564 184 E N 3.072 123.245 120.200 -0.045 0.000 2.376 184 E HA 0.211 4.561 4.350 0.000 0.000 0.266 184 E C 0.459 177.042 176.600 -0.028 0.000 1.009 184 E CA -0.278 56.101 56.400 -0.034 0.000 0.902 184 E CB 0.441 30.122 29.700 -0.032 0.000 0.972 184 E HN 0.536 nan 8.360 nan 0.000 0.439 185 R N 0.000 120.486 120.500 -0.023 0.000 2.786 185 R HA 0.000 4.340 4.340 0.000 0.000 0.208 185 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 185 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535