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 3cgm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVGQDKVVT IRYTLQVEGE VLDQGELSYL HGHRNLIPGL EEALEGREEG DATA SEQUENCE EAFQAHVPAE KAYGPHDPEG VQVVPLSAFP EDAEVVPGAQ FYAQDMEGNP DATA SEQUENCE MPLTVVAVEG EEVTVDFNHP LAGKDLDFQV EVVKVREATP EELLHGHAHP DATA SEQUENCE SGHHHHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 K N 0.849 121.224 120.400 -0.043 0.000 2.118 2 K HA 0.735 5.054 4.320 -0.001 0.000 0.254 2 K C -0.958 175.585 176.600 -0.096 0.000 0.961 2 K CA -0.924 55.328 56.287 -0.059 0.000 0.876 2 K CB 2.355 34.821 32.500 -0.056 0.000 1.077 2 K HN 0.432 nan 8.250 nan 0.000 0.440 3 V N 1.762 121.598 119.914 -0.130 0.000 2.655 3 V HA 0.351 4.471 4.120 -0.001 0.000 0.300 3 V C 0.762 176.674 176.094 -0.303 0.000 1.044 3 V CA 0.510 62.662 62.300 -0.247 0.000 1.095 3 V CB 0.658 32.318 31.823 -0.271 0.000 0.952 3 V HN 1.032 nan 8.190 nan 0.000 0.485 4 G N 3.165 111.748 108.800 -0.361 0.000 2.489 4 G HA2 0.451 4.410 3.960 -0.001 0.000 0.305 4 G HA3 0.451 4.410 3.960 -0.001 0.000 0.305 4 G C -1.100 173.810 174.900 0.015 0.000 1.311 4 G CA -0.850 44.131 45.100 -0.199 0.000 0.813 4 G HN 0.578 nan 8.290 nan 0.000 0.480 5 Q N 0.498 120.381 119.800 0.138 0.000 2.308 5 Q HA 0.263 4.602 4.340 -0.001 0.000 0.313 5 Q C 0.314 176.394 176.000 0.133 0.000 1.075 5 Q CA 1.940 57.851 55.803 0.179 0.000 0.995 5 Q CB 0.012 28.805 28.738 0.092 0.000 1.107 5 Q HN 0.565 nan 8.270 nan 0.000 0.380 6 D N 1.301 121.816 120.400 0.192 0.000 3.076 6 D HA -0.169 4.470 4.640 -0.001 0.000 0.218 6 D C -0.823 175.489 176.300 0.020 0.000 1.156 6 D CA 0.987 55.059 54.000 0.120 0.000 0.921 6 D CB -0.463 40.401 40.800 0.107 0.000 1.113 6 D HN 0.510 nan 8.370 nan 0.000 0.418 7 K N 0.167 120.563 120.400 -0.006 0.000 2.118 7 K HA 0.524 4.843 4.320 -0.001 0.000 0.264 7 K C 0.389 176.907 176.600 -0.138 0.000 1.000 7 K CA -0.606 55.636 56.287 -0.077 0.000 0.929 7 K CB 1.569 34.000 32.500 -0.115 0.000 1.021 7 K HN -0.111 nan 8.250 nan 0.000 0.463 8 V N 2.720 122.546 119.914 -0.146 0.000 2.350 8 V HA 0.197 4.316 4.120 -0.001 0.000 0.276 8 V C -0.195 175.775 176.094 -0.207 0.000 1.028 8 V CA -0.807 61.375 62.300 -0.196 0.000 0.860 8 V CB 1.481 33.236 31.823 -0.112 0.000 0.990 8 V HN 0.370 nan 8.190 nan 0.000 0.453 9 V N 4.073 123.769 119.914 -0.364 0.000 2.459 9 V HA 0.489 4.609 4.120 -0.001 0.000 0.295 9 V C 0.262 176.326 176.094 -0.049 0.000 1.029 9 V CA -0.432 61.733 62.300 -0.224 0.000 0.874 9 V CB 2.069 33.729 31.823 -0.271 0.000 0.985 9 V HN 0.865 nan 8.190 nan 0.000 0.438 10 T N 6.409 120.989 114.554 0.045 0.000 2.771 10 T HA 0.708 5.057 4.350 -0.001 0.000 0.281 10 T C -0.231 174.561 174.700 0.153 0.000 0.982 10 T CA -0.137 62.030 62.100 0.111 0.000 0.978 10 T CB 0.798 69.711 68.868 0.075 0.000 0.930 10 T HN 0.670 nan 8.240 nan 0.000 0.447 11 I N 0.058 120.753 120.570 0.208 0.000 2.785 11 I HA 0.764 4.934 4.170 -0.001 0.000 0.302 11 I C -0.652 175.596 176.117 0.219 0.000 1.069 11 I CA -1.432 59.991 61.300 0.206 0.000 1.045 11 I CB 2.227 40.362 38.000 0.225 0.000 1.236 11 I HN 0.305 nan 8.210 nan 0.000 0.429 12 R N 3.416 124.009 120.500 0.156 0.000 2.514 12 R HA 0.654 4.994 4.340 -0.001 0.000 0.301 12 R C -1.685 174.689 176.300 0.122 0.000 0.962 12 R CA -0.622 55.531 56.100 0.089 0.000 0.882 12 R CB 1.976 32.284 30.300 0.014 0.000 1.143 12 R HN 0.754 nan 8.270 nan 0.000 0.452 13 Y N -2.061 118.258 120.300 0.031 0.000 2.597 13 Y HA 0.595 5.144 4.550 -0.001 0.000 0.340 13 Y C -1.197 174.737 175.900 0.057 0.000 1.097 13 Y CA -1.049 57.083 58.100 0.054 0.000 1.037 13 Y CB 1.801 40.340 38.460 0.131 0.000 1.305 13 Y HN 0.284 nan 8.280 nan 0.000 0.463 14 T N 3.811 118.463 114.554 0.163 0.000 2.840 14 T HA 0.474 4.823 4.350 -0.001 0.000 0.287 14 T C -1.738 173.043 174.700 0.135 0.000 0.991 14 T CA -0.451 61.693 62.100 0.073 0.000 0.964 14 T CB 1.118 69.983 68.868 -0.004 0.000 0.954 14 T HN 0.747 nan 8.240 nan 0.000 0.438 15 L N 4.115 125.383 121.223 0.075 0.000 2.272 15 L HA 0.644 4.983 4.340 -0.001 0.000 0.289 15 L C -0.400 176.350 176.870 -0.200 0.000 1.032 15 L CA -0.122 54.556 54.840 -0.269 0.000 0.810 15 L CB 1.333 43.233 42.059 -0.266 0.000 1.205 15 L HN 0.662 nan 8.230 nan 0.000 0.422 16 Q N 3.750 123.402 119.800 -0.247 0.000 2.337 16 Q HA 0.663 5.002 4.340 -0.001 0.000 0.270 16 Q C -1.944 173.980 176.000 -0.128 0.000 1.043 16 Q CA -0.755 54.969 55.803 -0.132 0.000 0.794 16 Q CB 2.242 30.937 28.738 -0.072 0.000 1.281 16 Q HN 0.602 nan 8.270 nan 0.000 0.446 17 V N 4.514 124.381 119.914 -0.080 0.000 2.376 17 V HA 0.236 4.355 4.120 -0.001 0.000 0.287 17 V C -0.416 175.667 176.094 -0.018 0.000 1.015 17 V CA -0.349 61.920 62.300 -0.051 0.000 0.834 17 V CB 1.205 33.001 31.823 -0.044 0.000 1.001 17 V HN 1.069 nan 8.190 nan 0.000 0.428 18 E N 3.728 123.929 120.200 0.002 0.000 2.442 18 E HA -0.233 4.116 4.350 -0.001 0.000 0.256 18 E C 1.235 177.839 176.600 0.006 0.000 1.095 18 E CA 0.701 57.109 56.400 0.013 0.000 0.747 18 E CB -1.208 28.497 29.700 0.008 0.000 1.310 18 E HN 1.480 nan 8.360 nan 0.000 0.396 19 G N 0.276 109.080 108.800 0.005 0.000 2.184 19 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.264 19 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.264 19 G C 0.068 174.963 174.900 -0.008 0.000 0.975 19 G CA 0.878 45.978 45.100 0.001 0.000 0.642 19 G HN 0.545 nan 8.290 nan 0.000 0.536 20 E N 0.289 120.481 120.200 -0.014 0.000 2.175 20 E HA 0.565 4.914 4.350 -0.001 0.000 0.278 20 E C 0.056 176.638 176.600 -0.029 0.000 0.969 20 E CA -0.925 55.464 56.400 -0.019 0.000 0.796 20 E CB 1.698 31.388 29.700 -0.016 0.000 1.104 20 E HN 0.159 nan 8.360 nan 0.000 0.395 21 V N 6.613 126.510 119.914 -0.028 0.000 2.470 21 V HA 0.036 4.156 4.120 -0.001 0.000 0.276 21 V C 0.939 177.016 176.094 -0.028 0.000 1.040 21 V CA 0.086 62.366 62.300 -0.033 0.000 1.008 21 V CB 0.686 32.492 31.823 -0.029 0.000 0.990 21 V HN 0.863 nan 8.190 nan 0.000 0.477 22 L N 2.467 123.673 121.223 -0.029 0.000 2.500 22 L HA 0.419 4.758 4.340 -0.001 0.000 0.219 22 L C 0.342 177.217 176.870 0.008 0.000 1.057 22 L CA 0.536 55.367 54.840 -0.015 0.000 0.854 22 L CB 0.443 42.488 42.059 -0.023 0.000 1.078 22 L HN 0.645 nan 8.230 nan 0.000 0.480 23 D N -0.415 120.002 120.400 0.029 0.000 2.655 23 D HA 0.365 5.004 4.640 -0.001 0.000 0.229 23 D C -1.586 174.732 176.300 0.029 0.000 1.229 23 D CA -0.297 53.747 54.000 0.073 0.000 0.807 23 D CB 1.610 42.524 40.800 0.190 0.000 1.514 23 D HN 0.058 nan 8.370 nan 0.000 0.444 24 Q N 1.402 121.147 119.800 -0.092 0.000 2.426 24 Q HA 0.668 5.007 4.340 -0.001 0.000 0.278 24 Q C -0.933 174.786 176.000 -0.469 0.000 1.007 24 Q CA -0.933 54.650 55.803 -0.367 0.000 0.850 24 Q CB 2.055 30.660 28.738 -0.221 0.000 1.427 24 Q HN 0.668 nan 8.270 nan 0.000 0.391 25 G N 1.063 109.359 108.800 -0.840 0.000 2.452 25 G HA2 0.245 4.204 3.960 -0.001 0.000 0.224 25 G HA3 0.245 4.204 3.960 -0.001 0.000 0.224 25 G C -1.857 172.823 174.900 -0.367 0.000 1.208 25 G CA -0.183 44.654 45.100 -0.438 0.000 0.946 25 G HN 0.747 nan 8.290 nan 0.000 0.481 26 E N -0.610 119.572 120.200 -0.030 0.000 2.308 26 E HA 0.602 4.952 4.350 -0.001 0.000 0.275 26 E C -1.522 175.211 176.600 0.223 0.000 0.890 26 E CA -0.851 55.620 56.400 0.118 0.000 0.754 26 E CB 2.099 31.834 29.700 0.057 0.000 1.207 26 E HN 0.973 nan 8.360 nan 0.000 0.426 27 L N 0.046 121.430 121.223 0.268 0.000 2.469 27 L HA 0.711 5.050 4.340 -0.001 0.000 0.256 27 L C -1.123 175.877 176.870 0.217 0.000 1.006 27 L CA -0.695 54.276 54.840 0.219 0.000 0.832 27 L CB 2.000 44.191 42.059 0.220 0.000 1.421 27 L HN 0.281 nan 8.230 nan 0.000 0.410 28 S N 0.511 116.321 115.700 0.183 0.000 2.501 28 S HA 0.856 5.326 4.470 -0.001 0.000 0.301 28 S C -1.280 173.449 174.600 0.215 0.000 1.096 28 S CA -0.453 57.847 58.200 0.167 0.000 1.063 28 S CB 1.095 64.347 63.200 0.086 0.000 1.042 28 S HN 0.835 nan 8.310 nan 0.000 0.494 29 Y N 0.343 120.671 120.300 0.047 0.000 2.588 29 Y HA 0.763 5.312 4.550 -0.001 0.000 0.343 29 Y C -1.416 174.510 175.900 0.043 0.000 1.065 29 Y CA -1.636 56.486 58.100 0.038 0.000 1.038 29 Y CB 0.669 39.146 38.460 0.028 0.000 1.297 29 Y HN 0.436 nan 8.280 nan 0.000 0.467 30 L N 3.818 125.013 121.223 -0.047 0.000 2.283 30 L HA 0.363 4.702 4.340 -0.001 0.000 0.287 30 L C -0.424 176.468 176.870 0.036 0.000 1.073 30 L CA -0.045 54.716 54.840 -0.131 0.000 0.822 30 L CB -0.317 41.640 42.059 -0.171 0.000 1.186 30 L HN 0.872 nan 8.230 nan 0.000 0.436 31 H N 4.488 123.466 119.070 -0.153 0.000 2.764 31 H HA 0.478 5.034 4.556 -0.001 0.000 0.341 31 H C 1.085 176.553 175.328 0.234 0.000 1.072 31 H CA 1.043 57.162 56.048 0.120 0.000 1.444 31 H CB 0.801 30.552 29.762 -0.019 0.000 1.458 31 H HN 0.893 nan 8.280 nan 0.000 0.572 32 G N 3.852 112.630 108.800 -0.036 0.000 2.131 32 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.223 32 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.223 32 G C 0.126 175.003 174.900 -0.039 0.000 0.990 32 G CA 0.227 45.333 45.100 0.009 0.000 0.671 32 G HN 0.841 nan 8.290 nan 0.000 0.521 33 H N -0.225 118.822 119.070 -0.038 0.000 2.885 33 H HA 0.183 4.739 4.556 -0.001 0.000 0.237 33 H C 1.076 176.393 175.328 -0.019 0.000 1.229 33 H CA -0.241 55.797 56.048 -0.016 0.000 0.947 33 H CB 0.429 30.194 29.762 0.006 0.000 2.223 33 H HN 0.449 nan 8.280 nan 0.000 0.628 34 R N 0.534 121.053 120.500 0.033 0.000 3.641 34 R HA -0.167 4.172 4.340 -0.001 0.000 0.286 34 R C 0.157 176.461 176.300 0.007 0.000 1.153 34 R CA 0.352 56.444 56.100 -0.013 0.000 0.775 34 R CB -1.874 28.417 30.300 -0.015 0.000 1.215 34 R HN 0.407 nan 8.270 nan 0.000 0.474 35 N N 0.377 119.100 118.700 0.039 0.000 2.376 35 N HA 0.087 4.827 4.740 -0.001 0.000 0.177 35 N C 0.907 176.378 175.510 -0.064 0.000 1.024 35 N CA 0.861 53.934 53.050 0.039 0.000 0.893 35 N CB 0.302 38.872 38.487 0.138 0.000 0.980 35 N HN 0.306 nan 8.380 nan 0.000 0.439 36 L N 0.888 122.011 121.223 -0.168 0.000 2.286 36 L HA 0.514 4.853 4.340 -0.001 0.000 0.265 36 L C 0.472 177.196 176.870 -0.243 0.000 1.012 36 L CA -1.332 53.347 54.840 -0.268 0.000 0.818 36 L CB 1.676 43.445 42.059 -0.483 0.000 1.337 36 L HN -0.062 nan 8.230 nan 0.000 0.438 37 I N -1.816 118.585 120.570 -0.282 0.000 2.815 37 I HA 0.062 4.231 4.170 -0.001 0.000 0.291 37 I C -1.791 174.179 176.117 -0.244 0.000 1.209 37 I CA -1.224 59.891 61.300 -0.310 0.000 1.431 37 I CB 0.032 37.790 38.000 -0.403 0.000 1.351 37 I HN 0.399 nan 8.210 nan 0.000 0.585 38 P HA -0.068 nan 4.420 nan 0.000 0.217 38 P C 1.588 178.809 177.300 -0.131 0.000 1.150 38 P CA 1.631 64.639 63.100 -0.152 0.000 0.832 38 P CB -0.001 31.627 31.700 -0.120 0.000 0.787 39 G N -0.138 108.587 108.800 -0.126 0.000 2.422 39 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 39 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 39 G C 1.431 176.272 174.900 -0.098 0.000 1.140 39 G CA 0.377 45.426 45.100 -0.085 0.000 0.775 39 G HN 0.217 nan 8.290 nan 0.000 0.545 40 L N 0.607 121.716 121.223 -0.191 0.000 2.056 40 L HA 0.105 4.444 4.340 -0.001 0.000 0.207 40 L C 2.564 179.341 176.870 -0.155 0.000 1.078 40 L CA 1.782 56.451 54.840 -0.285 0.000 0.749 40 L CB -0.563 41.140 42.059 -0.592 0.000 0.901 40 L HN 0.293 nan 8.230 nan 0.000 0.433 41 E N -0.527 119.581 120.200 -0.154 0.000 2.110 41 E HA -0.294 4.055 4.350 -0.001 0.000 0.193 41 E C 1.982 178.635 176.600 0.087 0.000 0.988 41 E CA 1.365 57.750 56.400 -0.026 0.000 0.804 41 E CB -0.081 29.488 29.700 -0.219 0.000 0.745 41 E HN 0.651 nan 8.360 nan 0.000 0.458 42 E N 0.532 120.732 120.200 0.000 0.000 2.150 42 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 42 E C 1.917 178.520 176.600 0.005 0.000 0.985 42 E CA 0.881 57.289 56.400 0.014 0.000 0.814 42 E CB 0.018 29.710 29.700 -0.013 0.000 0.752 42 E HN 0.195 nan 8.360 nan 0.000 0.466 43 A N 0.433 123.253 122.820 0.000 0.000 2.016 43 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 43 A C 2.027 179.522 177.584 -0.148 0.000 1.162 43 A CA 0.491 52.501 52.037 -0.046 0.000 0.662 43 A CB -0.245 18.810 19.000 0.092 0.000 0.812 43 A HN 0.271 nan 8.150 nan 0.000 0.450 44 L N -0.390 120.850 121.223 0.029 0.000 2.240 44 L HA 0.008 4.347 4.340 -0.001 0.000 0.211 44 L C 1.033 177.885 176.870 -0.030 0.000 1.106 44 L CA 0.144 55.020 54.840 0.060 0.000 0.793 44 L CB -0.240 41.975 42.059 0.260 0.000 0.927 44 L HN 0.376 nan 8.230 nan 0.000 0.446 45 E N 0.519 120.734 120.200 0.025 0.000 2.529 45 E HA 0.133 4.482 4.350 -0.001 0.000 0.259 45 E C 1.147 177.696 176.600 -0.086 0.000 0.966 45 E CA 0.973 57.365 56.400 -0.014 0.000 0.937 45 E CB 0.288 30.032 29.700 0.074 0.000 0.923 45 E HN 0.299 nan 8.360 nan 0.000 0.468 46 G N 4.384 113.119 108.800 -0.108 0.000 2.205 46 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.261 46 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.261 46 G C 0.250 175.093 174.900 -0.095 0.000 0.980 46 G CA 0.359 45.405 45.100 -0.089 0.000 0.632 46 G HN 0.562 nan 8.290 nan 0.000 0.533 47 R N 1.355 121.787 120.500 -0.114 0.000 2.539 47 R HA 0.429 4.769 4.340 -0.001 0.000 0.275 47 R C 0.700 176.974 176.300 -0.044 0.000 1.077 47 R CA 0.211 56.254 56.100 -0.095 0.000 1.097 47 R CB 0.498 30.723 30.300 -0.126 0.000 1.018 47 R HN 0.744 nan 8.270 nan 0.000 0.483 48 E N 1.291 121.480 120.200 -0.018 0.000 2.277 48 E HA 0.112 4.462 4.350 -0.001 0.000 0.274 48 E C -0.740 175.876 176.600 0.027 0.000 1.022 48 E CA -0.747 55.652 56.400 -0.002 0.000 0.853 48 E CB 1.092 30.791 29.700 -0.001 0.000 1.086 48 E HN 0.430 nan 8.360 nan 0.000 0.397 49 E N 0.801 121.013 120.200 0.021 0.000 2.558 49 E HA 0.013 4.362 4.350 -0.001 0.000 0.255 49 E C 0.553 177.179 176.600 0.044 0.000 0.968 49 E CA 1.397 57.818 56.400 0.034 0.000 0.939 49 E CB -0.059 29.653 29.700 0.020 0.000 0.921 49 E HN 0.853 nan 8.360 nan 0.000 0.477 50 G N 3.699 112.536 108.800 0.061 0.000 2.238 50 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 50 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 50 G C -0.021 174.931 174.900 0.087 0.000 0.996 50 G CA 0.044 45.181 45.100 0.062 0.000 0.632 50 G HN 0.593 nan 8.290 nan 0.000 0.503 51 E N 0.717 120.990 120.200 0.121 0.000 2.383 51 E HA 0.548 4.897 4.350 -0.001 0.000 0.264 51 E C 0.272 177.015 176.600 0.238 0.000 1.050 51 E CA 0.379 56.885 56.400 0.176 0.000 0.896 51 E CB 1.260 31.075 29.700 0.192 0.000 0.982 51 E HN 0.746 nan 8.360 nan 0.000 0.424 52 A N 3.154 126.109 122.820 0.225 0.000 2.343 52 A HA 0.667 4.987 4.320 -0.001 0.000 0.308 52 A C -1.078 176.648 177.584 0.237 0.000 1.092 52 A CA -0.646 51.478 52.037 0.145 0.000 0.751 52 A CB 0.280 19.322 19.000 0.070 0.000 1.203 52 A HN 0.543 nan 8.150 nan 0.000 0.452 53 F N -0.455 119.534 119.950 0.065 0.000 2.686 53 F HA 0.693 5.219 4.527 -0.001 0.000 0.311 53 F C -0.791 175.063 175.800 0.090 0.000 1.128 53 F CA -0.942 57.098 58.000 0.066 0.000 0.946 53 F CB 1.359 40.392 39.000 0.056 0.000 1.336 53 F HN 0.418 nan 8.300 nan 0.000 0.457 54 Q N 1.540 121.480 119.800 0.234 0.000 2.256 54 Q HA 0.739 5.078 4.340 -0.001 0.000 0.257 54 Q C -1.238 174.968 176.000 0.344 0.000 0.936 54 Q CA -0.804 55.109 55.803 0.184 0.000 0.903 54 Q CB 2.071 30.896 28.738 0.146 0.000 1.263 54 Q HN 0.992 nan 8.270 nan 0.000 0.440 55 A N 2.879 125.899 122.820 0.332 0.000 2.332 55 A HA 0.297 4.617 4.320 -0.001 0.000 0.300 55 A C -1.310 176.476 177.584 0.337 0.000 1.153 55 A CA -0.615 51.640 52.037 0.363 0.000 0.764 55 A CB 0.443 19.684 19.000 0.402 0.000 1.174 55 A HN 0.815 nan 8.150 nan 0.000 0.467 56 H N 2.379 121.560 119.070 0.185 0.000 2.846 56 H HA 0.482 5.038 4.556 -0.001 0.000 0.278 56 H C -0.868 174.549 175.328 0.147 0.000 1.117 56 H CA 0.114 56.252 56.048 0.151 0.000 1.406 56 H CB 0.481 30.302 29.762 0.099 0.000 1.445 56 H HN 0.304 nan 8.280 nan 0.000 0.469 57 V N 9.412 129.267 119.914 -0.099 0.000 2.333 57 V HA 0.259 4.378 4.120 -0.001 0.000 0.274 57 V C -1.934 174.050 176.094 -0.183 0.000 1.028 57 V CA -1.682 60.588 62.300 -0.050 0.000 0.851 57 V CB 0.919 32.793 31.823 0.084 0.000 1.000 57 V HN 0.801 nan 8.190 nan 0.000 0.456 58 P HA 0.190 nan 4.420 nan 0.000 0.274 58 P C 0.690 177.973 177.300 -0.029 0.000 1.246 58 P CA -0.202 62.859 63.100 -0.065 0.000 0.795 58 P CB 1.325 33.051 31.700 0.043 0.000 1.006 59 A N 2.277 125.098 122.820 0.000 0.000 1.917 59 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 59 A C 1.814 179.402 177.584 0.006 0.000 1.182 59 A CA 1.862 53.912 52.037 0.021 0.000 0.633 59 A CB -1.304 17.724 19.000 0.048 0.000 0.819 59 A HN 0.702 nan 8.150 nan 0.000 0.448 60 E N 0.214 120.418 120.200 0.007 0.000 2.472 60 E HA -0.140 4.210 4.350 -0.001 0.000 0.200 60 E C 0.845 177.427 176.600 -0.030 0.000 1.046 60 E CA 1.171 57.568 56.400 -0.004 0.000 0.871 60 E CB -0.192 29.512 29.700 0.007 0.000 0.806 60 E HN 0.663 nan 8.360 nan 0.000 0.533 61 K N -0.371 120.003 120.400 -0.044 0.000 2.438 61 K HA 0.360 4.679 4.320 -0.001 0.000 0.206 61 K C 0.765 177.289 176.600 -0.126 0.000 1.081 61 K CA 0.373 56.617 56.287 -0.073 0.000 1.053 61 K CB 1.279 33.749 32.500 -0.050 0.000 0.908 61 K HN 0.132 nan 8.250 nan 0.000 0.556 62 A N 0.177 122.916 122.820 -0.136 0.000 2.713 62 A HA 0.238 4.557 4.320 -0.001 0.000 0.212 62 A C 0.488 177.801 177.584 -0.452 0.000 2.263 62 A CA -0.013 51.870 52.037 -0.257 0.000 1.645 62 A CB -0.420 18.543 19.000 -0.061 0.000 1.159 62 A HN 0.169 nan 8.150 nan 0.000 0.394 63 Y N 0.851 121.091 120.300 -0.099 0.000 2.524 63 Y HA 0.423 4.972 4.550 -0.001 0.000 0.266 63 Y C 1.522 177.381 175.900 -0.068 0.000 1.180 63 Y CA 0.279 58.284 58.100 -0.158 0.000 1.244 63 Y CB -0.139 38.102 38.460 -0.363 0.000 1.125 63 Y HN 0.912 nan 8.280 nan 0.000 0.524 64 G N 1.293 110.108 108.800 0.025 0.000 2.698 64 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.233 64 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.233 64 G C -2.691 172.254 174.900 0.075 0.000 1.352 64 G CA -1.017 44.105 45.100 0.035 0.000 0.879 64 G HN 0.066 nan 8.290 nan 0.000 0.567 65 P HA 0.150 nan 4.420 nan 0.000 0.271 65 P C -0.367 177.000 177.300 0.111 0.000 1.218 65 P CA -0.093 63.058 63.100 0.086 0.000 0.780 65 P CB 0.525 32.260 31.700 0.058 0.000 0.901 66 H N 3.037 122.144 119.070 0.063 0.000 3.205 66 H HA 0.047 4.603 4.556 -0.001 0.000 0.262 66 H C -0.410 174.953 175.328 0.058 0.000 1.333 66 H CA -0.016 56.072 56.048 0.067 0.000 1.499 66 H CB -0.437 29.359 29.762 0.057 0.000 1.609 66 H HN 0.300 nan 8.280 nan 0.000 0.498 67 D N 7.070 127.395 120.400 -0.125 0.000 2.358 67 D HA 0.015 4.655 4.640 -0.001 0.000 0.258 67 D C -1.397 174.867 176.300 -0.060 0.000 1.223 67 D CA -2.023 51.947 54.000 -0.049 0.000 0.886 67 D CB 1.516 42.294 40.800 -0.038 0.000 1.120 67 D HN 0.316 nan 8.370 nan 0.000 0.482 68 P HA -0.145 nan 4.420 nan 0.000 0.221 68 P C 0.531 177.852 177.300 0.034 0.000 1.145 68 P CA 0.986 64.124 63.100 0.063 0.000 0.795 68 P CB 0.332 32.077 31.700 0.074 0.000 0.775 69 E N -0.476 119.733 120.200 0.014 0.000 2.482 69 E HA 0.030 4.379 4.350 -0.001 0.000 0.196 69 E C 1.973 178.582 176.600 0.015 0.000 1.047 69 E CA 0.404 56.812 56.400 0.013 0.000 0.869 69 E CB -0.516 29.184 29.700 -0.000 0.000 0.836 69 E HN 0.290 nan 8.360 nan 0.000 0.520 70 G N 1.055 109.859 108.800 0.006 0.000 2.956 70 G HA2 0.007 3.967 3.960 -0.001 0.000 0.207 70 G HA3 0.007 3.967 3.960 -0.001 0.000 0.207 70 G C 0.398 175.393 174.900 0.158 0.000 1.162 70 G CA -0.058 45.078 45.100 0.060 0.000 0.796 70 G HN -0.020 nan 8.290 nan 0.000 0.527 71 V N 1.373 121.355 119.914 0.113 0.000 2.334 71 V HA 0.414 4.533 4.120 -0.001 0.000 0.281 71 V C -0.639 175.539 176.094 0.140 0.000 1.016 71 V CA -0.682 61.699 62.300 0.135 0.000 0.832 71 V CB 1.206 33.093 31.823 0.107 0.000 0.999 71 V HN 0.156 nan 8.190 nan 0.000 0.439 72 Q N 2.775 122.694 119.800 0.199 0.000 2.484 72 Q HA 0.633 4.972 4.340 -0.001 0.000 0.285 72 Q C -1.038 175.051 176.000 0.147 0.000 1.097 72 Q CA -0.759 55.143 55.803 0.166 0.000 0.802 72 Q CB 3.060 31.910 28.738 0.186 0.000 1.444 72 Q HN 0.452 nan 8.270 nan 0.000 0.429 73 V N 1.548 121.523 119.914 0.103 0.000 2.439 73 V HA 0.561 4.681 4.120 -0.001 0.000 0.282 73 V C 0.087 176.239 176.094 0.096 0.000 1.039 73 V CA -0.558 61.794 62.300 0.087 0.000 0.913 73 V CB 1.353 33.210 31.823 0.056 0.000 0.983 73 V HN 0.579 nan 8.190 nan 0.000 0.460 74 V N 3.613 123.593 119.914 0.110 0.000 2.962 74 V HA 0.792 4.912 4.120 -0.001 0.000 0.313 74 V C -2.790 173.366 176.094 0.104 0.000 1.099 74 V CA -2.544 59.819 62.300 0.105 0.000 0.971 74 V CB 2.378 34.277 31.823 0.128 0.000 1.028 74 V HN 0.658 nan 8.190 nan 0.000 0.430 75 P HA 0.207 nan 4.420 nan 0.000 0.275 75 P C 0.696 178.080 177.300 0.140 0.000 1.228 75 P CA -0.295 62.852 63.100 0.079 0.000 0.786 75 P CB 1.450 33.177 31.700 0.046 0.000 0.927 76 L N 3.507 124.803 121.223 0.121 0.000 2.051 76 L HA -0.249 4.091 4.340 -0.001 0.000 0.214 76 L C 2.172 179.156 176.870 0.189 0.000 1.076 76 L CA 2.517 57.442 54.840 0.143 0.000 0.758 76 L CB -1.626 40.456 42.059 0.040 0.000 0.890 76 L HN 0.404 nan 8.230 nan 0.000 0.433 77 S N -0.848 114.913 115.700 0.103 0.000 2.507 77 S HA -0.046 4.423 4.470 -0.001 0.000 0.235 77 S C 2.038 176.666 174.600 0.046 0.000 0.988 77 S CA 0.633 58.875 58.200 0.070 0.000 0.944 77 S CB -0.815 62.407 63.200 0.037 0.000 0.762 77 S HN 0.547 nan 8.310 nan 0.000 0.526 78 A N 0.982 123.820 122.820 0.031 0.000 2.019 78 A HA 0.212 4.531 4.320 -0.001 0.000 0.219 78 A C 0.603 178.023 177.584 -0.273 0.000 1.164 78 A CA 0.520 52.481 52.037 -0.126 0.000 0.644 78 A CB -0.576 18.306 19.000 -0.197 0.000 0.805 78 A HN 0.471 nan 8.150 nan 0.000 0.449 79 F N 0.445 120.320 119.950 -0.124 0.000 2.371 79 F HA 0.391 4.918 4.527 -0.001 0.000 0.329 79 F C -1.717 174.034 175.800 -0.082 0.000 1.107 79 F CA -2.535 55.361 58.000 -0.173 0.000 1.137 79 F CB 0.264 39.112 39.000 -0.252 0.000 1.214 79 F HN -0.033 nan 8.300 nan 0.000 0.536 80 P HA -0.069 nan 4.420 nan 0.000 0.263 80 P C 0.176 177.546 177.300 0.117 0.000 1.175 80 P CA 0.206 63.370 63.100 0.107 0.000 0.761 80 P CB 0.386 32.164 31.700 0.130 0.000 0.794 81 E N 1.021 121.269 120.200 0.079 0.000 2.333 81 E HA -0.173 4.176 4.350 -0.001 0.000 0.198 81 E C 0.092 176.728 176.600 0.060 0.000 1.007 81 E CA 0.970 57.408 56.400 0.063 0.000 0.845 81 E CB -0.352 29.375 29.700 0.044 0.000 0.766 81 E HN 0.304 nan 8.360 nan 0.000 0.507 82 D N 0.635 121.079 120.400 0.072 0.000 2.424 82 D HA 0.255 4.894 4.640 -0.001 0.000 0.220 82 D C -0.291 176.064 176.300 0.091 0.000 1.150 82 D CA 0.003 54.042 54.000 0.066 0.000 0.831 82 D CB 0.625 41.458 40.800 0.054 0.000 0.981 82 D HN 0.283 nan 8.370 nan 0.000 0.500 83 A N 0.655 123.555 122.820 0.133 0.000 2.322 83 A HA 0.271 4.591 4.320 -0.001 0.000 0.269 83 A C 0.349 178.022 177.584 0.148 0.000 1.094 83 A CA -0.414 51.752 52.037 0.216 0.000 0.807 83 A CB 0.565 19.787 19.000 0.369 0.000 1.047 83 A HN 0.083 nan 8.150 nan 0.000 0.487 84 E N 1.866 122.158 120.200 0.153 0.000 2.001 84 E HA 0.414 4.764 4.350 -0.001 0.000 0.279 84 E C -1.363 175.291 176.600 0.089 0.000 1.045 84 E CA -0.337 56.103 56.400 0.067 0.000 0.833 84 E CB 0.412 30.119 29.700 0.013 0.000 1.077 84 E HN 0.323 nan 8.360 nan 0.000 0.397 85 V N 6.381 126.282 119.914 -0.022 0.000 2.294 85 V HA 0.312 4.431 4.120 -0.001 0.000 0.272 85 V C -0.076 175.950 176.094 -0.114 0.000 1.027 85 V CA -0.507 61.704 62.300 -0.148 0.000 0.823 85 V CB 0.562 32.110 31.823 -0.458 0.000 1.030 85 V HN 0.534 nan 8.190 nan 0.000 0.457 86 V N 3.251 123.126 119.914 -0.066 0.000 3.087 86 V HA 0.729 4.848 4.120 -0.001 0.000 0.306 86 V C -2.961 173.106 176.094 -0.044 0.000 1.187 86 V CA -2.989 59.278 62.300 -0.055 0.000 0.999 86 V CB 2.235 34.035 31.823 -0.039 0.000 1.049 86 V HN 0.481 nan 8.190 nan 0.000 0.431 87 P HA 0.284 nan 4.420 nan 0.000 0.261 87 P C 1.053 178.337 177.300 -0.026 0.000 1.173 87 P CA 2.205 65.287 63.100 -0.030 0.000 0.760 87 P CB 0.527 32.212 31.700 -0.025 0.000 0.783 88 G N 2.048 110.835 108.800 -0.023 0.000 2.234 88 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.235 88 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.235 88 G C 0.455 175.335 174.900 -0.034 0.000 0.997 88 G CA -0.002 45.082 45.100 -0.026 0.000 0.623 88 G HN 0.854 nan 8.290 nan 0.000 0.514 89 A N 0.783 123.586 122.820 -0.028 0.000 2.511 89 A HA 0.548 4.867 4.320 -0.001 0.000 0.242 89 A C 0.564 178.116 177.584 -0.054 0.000 1.069 89 A CA 0.570 52.572 52.037 -0.058 0.000 0.763 89 A CB 0.247 19.230 19.000 -0.028 0.000 1.001 89 A HN 0.429 nan 8.150 nan 0.000 0.498 90 Q N 0.765 120.454 119.800 -0.186 0.000 2.245 90 Q HA 0.645 4.984 4.340 -0.001 0.000 0.256 90 Q C -1.477 174.264 176.000 -0.432 0.000 0.942 90 Q CA 0.033 55.693 55.803 -0.238 0.000 0.896 90 Q CB 1.756 30.355 28.738 -0.232 0.000 1.272 90 Q HN 0.606 nan 8.270 nan 0.000 0.442 91 F N 0.621 120.348 119.950 -0.372 0.000 2.603 91 F HA 0.419 4.945 4.527 -0.001 0.000 0.317 91 F C -0.853 174.580 175.800 -0.612 0.000 1.066 91 F CA -0.819 57.019 58.000 -0.270 0.000 0.941 91 F CB 1.541 40.524 39.000 -0.029 0.000 1.291 91 F HN 0.339 nan 8.300 nan 0.000 0.472 92 Y N 1.537 121.940 120.300 0.171 0.000 2.526 92 Y HA 0.683 5.232 4.550 -0.001 0.000 0.328 92 Y C 0.119 176.075 175.900 0.093 0.000 0.995 92 Y CA -0.822 57.326 58.100 0.080 0.000 1.304 92 Y CB 1.032 39.508 38.460 0.026 0.000 1.096 92 Y HN 0.665 nan 8.280 nan 0.000 0.499 93 A N 2.558 125.464 122.820 0.144 0.000 2.312 93 A HA 0.799 5.118 4.320 -0.001 0.000 0.310 93 A C -1.004 176.638 177.584 0.098 0.000 1.139 93 A CA -0.888 51.214 52.037 0.108 0.000 0.886 93 A CB 1.710 20.738 19.000 0.048 0.000 1.350 93 A HN 0.630 nan 8.150 nan 0.000 0.479 94 Q N 0.598 120.442 119.800 0.072 0.000 2.310 94 Q HA 0.458 4.798 4.340 -0.001 0.000 0.270 94 Q C -1.603 174.426 176.000 0.049 0.000 1.025 94 Q CA -0.680 55.162 55.803 0.064 0.000 0.772 94 Q CB 1.245 30.016 28.738 0.055 0.000 1.253 94 Q HN 0.777 nan 8.270 nan 0.000 0.450 95 D N 3.988 124.419 120.400 0.051 0.000 2.304 95 D HA 0.026 4.665 4.640 -0.001 0.000 0.250 95 D C 1.249 177.558 176.300 0.016 0.000 1.107 95 D CA -0.470 53.549 54.000 0.033 0.000 0.885 95 D CB 0.805 41.625 40.800 0.034 0.000 1.192 95 D HN 0.595 nan 8.370 nan 0.000 0.436 96 M N 1.615 121.215 119.600 0.000 0.000 2.544 96 M HA -0.364 4.115 4.480 -0.001 0.000 0.256 96 M C 1.727 178.029 176.300 0.004 0.000 0.950 96 M CA 2.594 57.891 55.300 -0.004 0.000 0.999 96 M CB -1.389 31.201 32.600 -0.017 0.000 1.428 96 M HN 0.873 nan 8.290 nan 0.000 0.438 97 E N -1.946 118.257 120.200 0.007 0.000 2.274 97 E HA 0.090 4.440 4.350 -0.001 0.000 0.194 97 E C 1.544 178.156 176.600 0.021 0.000 0.996 97 E CA 1.226 57.633 56.400 0.012 0.000 0.840 97 E CB -0.116 29.591 29.700 0.012 0.000 0.772 97 E HN 0.721 nan 8.360 nan 0.000 0.491 98 G N 0.803 109.619 108.800 0.026 0.000 2.367 98 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.181 98 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.181 98 G C -0.045 174.881 174.900 0.044 0.000 1.000 98 G CA -0.188 44.933 45.100 0.034 0.000 0.693 98 G HN 0.158 nan 8.290 nan 0.000 0.480 99 N N 2.129 120.858 118.700 0.047 0.000 2.371 99 N HA 0.421 5.160 4.740 -0.001 0.000 0.243 99 N C -2.572 172.982 175.510 0.074 0.000 1.287 99 N CA -1.000 52.087 53.050 0.061 0.000 0.911 99 N CB 0.058 38.583 38.487 0.063 0.000 1.142 99 N HN 0.123 nan 8.380 nan 0.000 0.451 100 P HA 0.048 nan 4.420 nan 0.000 0.267 100 P C -0.222 177.139 177.300 0.101 0.000 1.200 100 P CA 0.387 63.547 63.100 0.101 0.000 0.772 100 P CB 0.402 32.169 31.700 0.112 0.000 0.855 101 M N 3.216 122.875 119.600 0.098 0.000 3.093 101 M HA 0.302 4.781 4.480 -0.001 0.000 0.336 101 M C -2.890 173.438 176.300 0.046 0.000 1.637 101 M CA -1.970 53.393 55.300 0.104 0.000 0.543 101 M CB 1.341 34.019 32.600 0.130 0.000 1.571 101 M HN 0.064 nan 8.290 nan 0.000 0.431 102 P HA 0.281 nan 4.420 nan 0.000 0.269 102 P C -1.418 175.765 177.300 -0.196 0.000 1.209 102 P CA -0.014 62.981 63.100 -0.176 0.000 0.776 102 P CB 0.525 32.094 31.700 -0.219 0.000 0.876 103 L N -0.867 120.194 121.223 -0.271 0.000 2.415 103 L HA 0.827 5.167 4.340 -0.001 0.000 0.256 103 L C -0.745 176.020 176.870 -0.176 0.000 1.010 103 L CA -0.522 54.162 54.840 -0.260 0.000 0.826 103 L CB 1.820 43.638 42.059 -0.402 0.000 1.405 103 L HN 0.057 nan 8.230 nan 0.000 0.410 104 T N 0.645 115.110 114.554 -0.149 0.000 2.841 104 T HA 0.558 4.907 4.350 -0.001 0.000 0.285 104 T C -0.490 174.187 174.700 -0.039 0.000 0.991 104 T CA -0.523 61.537 62.100 -0.066 0.000 0.966 104 T CB 1.888 70.724 68.868 -0.052 0.000 0.962 104 T HN 0.484 nan 8.240 nan 0.000 0.438 105 V N 4.462 124.386 119.914 0.017 0.000 2.470 105 V HA 0.110 4.229 4.120 -0.001 0.000 0.276 105 V C 1.479 177.565 176.094 -0.015 0.000 1.040 105 V CA 0.102 62.399 62.300 -0.004 0.000 1.008 105 V CB 0.875 32.688 31.823 -0.015 0.000 0.990 105 V HN 0.881 nan 8.190 nan 0.000 0.477 106 V N 2.357 122.263 119.914 -0.013 0.000 3.431 106 V HA 0.737 4.856 4.120 -0.001 0.000 0.253 106 V C 0.615 176.704 176.094 -0.008 0.000 1.184 106 V CA 0.820 63.117 62.300 -0.005 0.000 1.104 106 V CB 0.252 32.082 31.823 0.012 0.000 0.799 106 V HN 0.925 nan 8.190 nan 0.000 0.462 107 A N -0.470 122.342 122.820 -0.013 0.000 2.589 107 A HA 0.798 5.118 4.320 -0.001 0.000 0.296 107 A C -1.326 176.242 177.584 -0.026 0.000 1.062 107 A CA -0.312 51.716 52.037 -0.015 0.000 0.686 107 A CB 2.112 21.111 19.000 -0.001 0.000 1.282 107 A HN 0.622 nan 8.150 nan 0.000 0.404 108 V N 1.787 121.683 119.914 -0.030 0.000 2.569 108 V HA 0.632 4.751 4.120 -0.001 0.000 0.301 108 V C -1.091 174.987 176.094 -0.026 0.000 1.044 108 V CA -0.514 61.761 62.300 -0.041 0.000 0.874 108 V CB 1.780 33.564 31.823 -0.065 0.000 1.002 108 V HN 0.825 nan 8.190 nan 0.000 0.424 109 E N 3.388 123.578 120.200 -0.017 0.000 2.580 109 E HA 0.557 4.907 4.350 -0.001 0.000 0.248 109 E C 0.638 177.234 176.600 -0.007 0.000 1.018 109 E CA 0.574 56.968 56.400 -0.009 0.000 0.775 109 E CB 1.455 31.153 29.700 -0.002 0.000 1.378 109 E HN 0.969 nan 8.360 nan 0.000 0.401 110 G N 3.803 112.597 108.800 -0.010 0.000 2.565 110 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.295 110 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.295 110 G C 0.641 175.537 174.900 -0.006 0.000 1.165 110 G CA 0.290 45.387 45.100 -0.006 0.000 0.977 110 G HN 0.447 nan 8.290 nan 0.000 0.546 111 E N 2.401 122.603 120.200 0.003 0.000 2.489 111 E HA 0.154 4.503 4.350 -0.001 0.000 0.193 111 E C 0.801 177.414 176.600 0.021 0.000 1.057 111 E CA 0.452 56.859 56.400 0.012 0.000 0.866 111 E CB 0.212 29.922 29.700 0.017 0.000 0.916 111 E HN 0.682 nan 8.360 nan 0.000 0.500 112 E N 0.882 121.091 120.200 0.015 0.000 2.134 112 E HA 0.321 4.670 4.350 -0.001 0.000 0.278 112 E C -0.864 175.747 176.600 0.018 0.000 0.959 112 E CA -0.396 56.019 56.400 0.025 0.000 0.783 112 E CB 2.052 31.765 29.700 0.021 0.000 1.095 112 E HN -0.200 nan 8.360 nan 0.000 0.399 113 V N 3.332 123.271 119.914 0.041 0.000 2.409 113 V HA 0.213 4.333 4.120 -0.001 0.000 0.291 113 V C 0.023 176.150 176.094 0.054 0.000 1.020 113 V CA -0.806 61.510 62.300 0.026 0.000 0.848 113 V CB 1.783 33.625 31.823 0.032 0.000 0.990 113 V HN 0.652 nan 8.190 nan 0.000 0.430 114 T N 4.873 119.444 114.554 0.028 0.000 2.749 114 T HA 0.518 4.868 4.350 -0.001 0.000 0.295 114 T C -0.153 174.560 174.700 0.022 0.000 0.936 114 T CA -0.169 61.955 62.100 0.039 0.000 1.060 114 T CB 1.123 70.009 68.868 0.030 0.000 0.904 114 T HN 0.372 nan 8.240 nan 0.000 0.500 115 V N 3.281 123.208 119.914 0.021 0.000 2.604 115 V HA 0.376 4.496 4.120 -0.001 0.000 0.305 115 V C -0.319 175.704 176.094 -0.119 0.000 1.043 115 V CA -0.957 61.285 62.300 -0.096 0.000 0.888 115 V CB 2.124 33.808 31.823 -0.233 0.000 0.995 115 V HN 0.785 nan 8.190 nan 0.000 0.429 116 D N 2.648 122.958 120.400 -0.149 0.000 2.359 116 D HA 0.336 4.975 4.640 -0.001 0.000 0.230 116 D C 0.252 176.426 176.300 -0.210 0.000 1.118 116 D CA -0.235 53.722 54.000 -0.071 0.000 0.844 116 D CB 0.913 41.736 40.800 0.038 0.000 1.059 116 D HN 0.360 nan 8.370 nan 0.000 0.493 117 F N 1.549 121.486 119.950 -0.022 0.000 2.811 117 F HA 0.122 4.648 4.527 -0.001 0.000 0.301 117 F C 1.335 177.111 175.800 -0.040 0.000 1.151 117 F CA -0.249 57.731 58.000 -0.033 0.000 1.412 117 F CB -0.076 38.904 39.000 -0.034 0.000 1.113 117 F HN 0.203 nan 8.300 nan 0.000 0.579 118 N N 0.393 119.126 118.700 0.055 0.000 2.479 118 N HA -0.081 4.658 4.740 -0.001 0.000 0.257 118 N C -0.172 175.391 175.510 0.088 0.000 1.232 118 N CA 0.006 53.070 53.050 0.023 0.000 0.920 118 N CB 0.225 38.597 38.487 -0.193 0.000 1.105 118 N HN 0.264 nan 8.380 nan 0.000 0.444 119 H N 2.165 121.263 119.070 0.048 0.000 3.001 119 H HA 0.021 4.577 4.556 -0.001 0.000 0.334 119 H C -1.298 174.040 175.328 0.017 0.000 1.034 119 H CA -0.756 55.309 56.048 0.028 0.000 1.420 119 H CB 0.876 30.668 29.762 0.049 0.000 1.405 119 H HN 0.408 nan 8.280 nan 0.000 0.593 120 P HA -0.188 nan 4.420 nan 0.000 0.217 120 P C 0.840 178.236 177.300 0.161 0.000 1.148 120 P CA 1.312 64.419 63.100 0.012 0.000 0.828 120 P CB 0.213 31.838 31.700 -0.124 0.000 0.783 121 L N -1.988 119.454 121.223 0.366 0.000 2.611 121 L HA 0.214 4.554 4.340 -0.001 0.000 0.229 121 L C 0.915 177.888 176.870 0.173 0.000 1.137 121 L CA -0.636 54.285 54.840 0.136 0.000 0.901 121 L CB -0.646 41.346 42.059 -0.113 0.000 1.098 121 L HN -0.128 nan 8.230 nan 0.000 0.456 122 A N 0.428 123.390 122.820 0.237 0.000 2.548 122 A HA 0.345 4.664 4.320 -0.001 0.000 0.247 122 A C 1.487 179.186 177.584 0.192 0.000 1.067 122 A CA 0.809 52.981 52.037 0.225 0.000 0.757 122 A CB -0.300 18.852 19.000 0.253 0.000 0.996 122 A HN 0.619 nan 8.150 nan 0.000 0.504 123 G N 1.765 110.655 108.800 0.151 0.000 2.162 123 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.260 123 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.260 123 G C 0.202 175.151 174.900 0.081 0.000 0.976 123 G CA 0.656 45.823 45.100 0.111 0.000 0.655 123 G HN 0.744 nan 8.290 nan 0.000 0.533 124 K N 0.892 121.343 120.400 0.086 0.000 2.123 124 K HA 0.499 4.819 4.320 -0.001 0.000 0.259 124 K C -0.571 176.052 176.600 0.039 0.000 0.960 124 K CA -0.696 55.626 56.287 0.059 0.000 0.872 124 K CB 1.280 33.813 32.500 0.055 0.000 1.079 124 K HN 0.125 nan 8.250 nan 0.000 0.440 125 D N 2.081 122.486 120.400 0.009 0.000 2.210 125 D HA 0.361 5.000 4.640 -0.001 0.000 0.249 125 D C -0.046 176.184 176.300 -0.116 0.000 1.062 125 D CA -0.314 53.635 54.000 -0.086 0.000 0.891 125 D CB 1.171 41.926 40.800 -0.075 0.000 1.186 125 D HN 0.182 nan 8.370 nan 0.000 0.432 126 L N 1.631 122.751 121.223 -0.170 0.000 2.346 126 L HA 0.406 4.745 4.340 -0.001 0.000 0.276 126 L C -0.341 176.437 176.870 -0.153 0.000 1.006 126 L CA -0.879 53.873 54.840 -0.147 0.000 0.817 126 L CB 1.811 43.839 42.059 -0.052 0.000 1.272 126 L HN 0.084 nan 8.230 nan 0.000 0.421 127 D N 3.136 123.422 120.400 -0.191 0.000 2.381 127 D HA 0.446 5.085 4.640 -0.001 0.000 0.235 127 D C -0.930 175.261 176.300 -0.181 0.000 1.068 127 D CA -0.032 53.941 54.000 -0.045 0.000 0.832 127 D CB 1.920 42.745 40.800 0.042 0.000 1.101 127 D HN 0.109 nan 8.370 nan 0.000 0.515 128 F N 1.157 121.132 119.950 0.041 0.000 2.469 128 F HA 0.250 4.776 4.527 -0.001 0.000 0.332 128 F C 0.651 176.436 175.800 -0.024 0.000 1.103 128 F CA -0.957 57.055 58.000 0.021 0.000 0.979 128 F CB 1.834 40.830 39.000 -0.006 0.000 1.137 128 F HN 0.051 nan 8.300 nan 0.000 0.463 129 Q N 2.772 122.657 119.800 0.143 0.000 2.314 129 Q HA 0.656 4.995 4.340 -0.001 0.000 0.259 129 Q C -1.831 174.142 176.000 -0.045 0.000 0.951 129 Q CA -0.408 55.401 55.803 0.010 0.000 0.909 129 Q CB 1.524 30.266 28.738 0.008 0.000 1.236 129 Q HN 0.506 nan 8.270 nan 0.000 0.444 130 V N 3.875 123.594 119.914 -0.326 0.000 2.656 130 V HA 0.495 4.615 4.120 -0.001 0.000 0.307 130 V C -0.765 175.126 176.094 -0.338 0.000 1.051 130 V CA -0.884 61.182 62.300 -0.390 0.000 0.893 130 V CB 1.841 33.183 31.823 -0.801 0.000 0.999 130 V HN 0.869 nan 8.190 nan 0.000 0.426 131 E N 3.040 123.182 120.200 -0.097 0.000 2.176 131 E HA 0.517 4.866 4.350 -0.001 0.000 0.267 131 E C -1.454 175.191 176.600 0.076 0.000 0.893 131 E CA -0.614 55.786 56.400 0.001 0.000 0.761 131 E CB 2.129 31.840 29.700 0.019 0.000 1.133 131 E HN 0.488 nan 8.360 nan 0.000 0.409 132 V N 5.903 125.901 119.914 0.139 0.000 2.387 132 V HA 0.017 4.137 4.120 -0.001 0.000 0.260 132 V C 1.097 177.249 176.094 0.096 0.000 1.054 132 V CA -0.106 62.282 62.300 0.148 0.000 0.967 132 V CB 0.734 32.661 31.823 0.173 0.000 1.036 132 V HN 0.678 nan 8.190 nan 0.000 0.481 133 V N 3.807 123.772 119.914 0.085 0.000 2.500 133 V HA 0.125 4.244 4.120 -0.001 0.000 0.243 133 V C 0.827 176.949 176.094 0.047 0.000 1.039 133 V CA 1.211 63.547 62.300 0.062 0.000 1.053 133 V CB -0.106 31.754 31.823 0.062 0.000 0.695 133 V HN 0.831 nan 8.190 nan 0.000 0.463 134 K N -0.165 120.262 120.400 0.045 0.000 2.543 134 K HA 0.583 4.903 4.320 -0.001 0.000 0.255 134 K C -2.123 174.481 176.600 0.006 0.000 0.934 134 K CA -0.376 55.925 56.287 0.024 0.000 0.810 134 K CB 2.741 35.255 32.500 0.022 0.000 1.315 134 K HN -0.051 nan 8.250 nan 0.000 0.433 135 V N 4.335 124.244 119.914 -0.009 0.000 2.531 135 V HA 0.614 4.733 4.120 -0.001 0.000 0.301 135 V C -0.686 175.388 176.094 -0.034 0.000 1.034 135 V CA -0.779 61.499 62.300 -0.036 0.000 0.865 135 V CB 1.548 33.346 31.823 -0.041 0.000 0.995 135 V HN 0.925 nan 8.190 nan 0.000 0.424 136 R N 2.369 122.841 120.500 -0.046 0.000 2.817 136 R HA 0.744 5.084 4.340 -0.001 0.000 0.268 136 R C -0.962 175.312 176.300 -0.043 0.000 1.027 136 R CA -1.017 55.062 56.100 -0.034 0.000 0.928 136 R CB 2.030 32.318 30.300 -0.021 0.000 1.228 136 R HN 0.523 nan 8.270 nan 0.000 0.469 137 E N 0.321 120.503 120.200 -0.030 0.000 2.349 137 E HA 0.416 4.765 4.350 -0.001 0.000 0.262 137 E C -0.420 176.161 176.600 -0.032 0.000 1.088 137 E CA -0.593 55.789 56.400 -0.030 0.000 0.899 137 E CB 1.287 30.975 29.700 -0.019 0.000 1.044 137 E HN 0.597 nan 8.360 nan 0.000 0.420 138 A N 1.350 124.148 122.820 -0.037 0.000 2.322 138 A HA 0.329 4.649 4.320 -0.001 0.000 0.269 138 A C 0.300 177.865 177.584 -0.031 0.000 1.094 138 A CA -0.579 51.430 52.037 -0.048 0.000 0.807 138 A CB 0.381 19.335 19.000 -0.076 0.000 1.047 138 A HN 0.651 nan 8.150 nan 0.000 0.487 139 T N -0.655 113.884 114.554 -0.025 0.000 2.788 139 T HA 0.377 4.726 4.350 -0.001 0.000 0.287 139 T C -1.950 172.734 174.700 -0.026 0.000 1.007 139 T CA -1.111 60.982 62.100 -0.011 0.000 1.005 139 T CB 0.466 69.345 68.868 0.019 0.000 1.012 139 T HN 0.329 nan 8.240 nan 0.000 0.530 140 P HA -0.049 nan 4.420 nan 0.000 0.216 140 P C 1.476 178.751 177.300 -0.042 0.000 1.150 140 P CA 0.918 64.005 63.100 -0.023 0.000 0.837 140 P CB 0.084 31.776 31.700 -0.013 0.000 0.786 141 E N -0.077 120.095 120.200 -0.046 0.000 2.077 141 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 141 E C 1.907 178.376 176.600 -0.219 0.000 0.989 141 E CA 1.072 57.399 56.400 -0.121 0.000 0.800 141 E CB -0.159 29.492 29.700 -0.082 0.000 0.746 141 E HN 0.323 nan 8.360 nan 0.000 0.452 142 E N 0.329 120.436 120.200 -0.154 0.000 2.077 142 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 142 E C 2.261 178.699 176.600 -0.269 0.000 0.989 142 E CA 0.920 57.127 56.400 -0.322 0.000 0.800 142 E CB -0.040 29.517 29.700 -0.238 0.000 0.746 142 E HN 0.260 nan 8.360 nan 0.000 0.452 143 L N 0.392 121.516 121.223 -0.165 0.000 2.046 143 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 143 L C 2.546 179.372 176.870 -0.073 0.000 1.077 143 L CA 0.519 55.287 54.840 -0.120 0.000 0.747 143 L CB -0.323 41.712 42.059 -0.041 0.000 0.896 143 L HN 0.194 nan 8.230 nan 0.000 0.432 144 L N -0.841 120.354 121.223 -0.047 0.000 2.083 144 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 144 L C 2.313 179.249 176.870 0.111 0.000 1.083 144 L CA 1.905 56.769 54.840 0.039 0.000 0.752 144 L CB -0.523 41.579 42.059 0.072 0.000 0.899 144 L HN 0.275 nan 8.230 nan 0.000 0.433 145 H N -1.619 117.349 119.070 -0.169 0.000 2.544 145 H HA 0.220 4.775 4.556 -0.001 0.000 0.269 145 H C 1.377 176.386 175.328 -0.533 0.000 0.970 145 H CA 0.258 56.101 56.048 -0.342 0.000 1.219 145 H CB 0.256 29.676 29.762 -0.570 0.000 1.421 145 H HN 0.489 nan 8.280 nan 0.000 0.555 146 G N 1.524 110.150 108.800 -0.290 0.000 2.136 146 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.242 146 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.242 146 G C -0.033 174.720 174.900 -0.245 0.000 0.989 146 G CA 0.518 45.468 45.100 -0.250 0.000 0.682 146 G HN 0.743 nan 8.290 nan 0.000 0.522 147 H N -2.944 116.027 119.070 -0.165 0.000 2.981 147 H HA 0.749 5.304 4.556 -0.001 0.000 0.327 147 H C 0.093 175.248 175.328 -0.289 0.000 1.342 147 H CA -0.717 55.234 56.048 -0.163 0.000 1.123 147 H CB 1.091 30.816 29.762 -0.062 0.000 1.851 147 H HN 0.926 nan 8.280 nan 0.000 0.531 148 A N 1.220 124.062 122.820 0.037 0.000 2.371 148 A HA 0.337 4.657 4.320 -0.001 0.000 0.257 148 A C -0.751 176.845 177.584 0.019 0.000 1.089 148 A CA -0.201 51.813 52.037 -0.038 0.000 0.794 148 A CB -0.207 18.802 19.000 0.015 0.000 1.029 148 A HN 0.741 nan 8.150 nan 0.000 0.488 149 H N 1.323 120.488 119.070 0.158 0.000 2.569 149 H HA 0.404 4.959 4.556 -0.001 0.000 0.357 149 H C -1.367 174.023 175.328 0.104 0.000 1.153 149 H CA -1.777 54.371 56.048 0.168 0.000 1.193 149 H CB 1.741 31.629 29.762 0.210 0.000 1.602 149 H HN 0.564 nan 8.280 nan 0.000 0.523 150 P HA 0.003 nan 4.420 nan 0.000 0.221 150 P C 0.289 177.656 177.300 0.111 0.000 1.155 150 P CA 0.681 63.859 63.100 0.129 0.000 0.812 150 P CB 0.818 32.570 31.700 0.087 0.000 0.801 151 S N -1.874 113.901 115.700 0.125 0.000 2.929 151 S HA 0.596 5.066 4.470 -0.001 0.000 0.311 151 S C -0.710 173.956 174.600 0.110 0.000 1.213 151 S CA -0.181 58.076 58.200 0.095 0.000 0.908 151 S CB 0.625 63.862 63.200 0.062 0.000 1.287 151 S HN 0.054 nan 8.310 nan 0.000 0.594 152 G N 1.282 110.140 108.800 0.097 0.000 3.444 152 G HA2 0.482 4.441 3.960 -0.001 0.000 0.315 152 G HA3 0.482 4.441 3.960 -0.001 0.000 0.315 152 G C -0.958 174.035 174.900 0.156 0.000 1.079 152 G CA -0.006 45.154 45.100 0.101 0.000 1.500 152 G HN 0.660 nan 8.290 nan 0.000 0.518 153 H N 0.629 119.728 119.070 0.049 0.000 2.953 153 H HA 0.312 4.867 4.556 -0.001 0.000 0.290 153 H C -0.488 174.921 175.328 0.135 0.000 1.113 153 H CA -0.987 55.095 56.048 0.056 0.000 1.454 153 H CB 0.289 30.052 29.762 0.002 0.000 1.525 153 H HN 0.483 nan 8.280 nan 0.000 0.505 154 H N 5.374 124.321 119.070 -0.205 0.000 2.929 154 H HA 0.255 4.810 4.556 -0.001 0.000 0.317 154 H C -0.139 174.962 175.328 -0.377 0.000 1.031 154 H CA 0.674 56.570 56.048 -0.252 0.000 1.466 154 H CB 0.074 29.722 29.762 -0.190 0.000 1.482 154 H HN 0.832 nan 8.280 nan 0.000 0.561 155 H N 2.611 121.137 119.070 -0.908 0.000 2.918 155 H HA 0.346 4.902 4.556 -0.001 0.000 0.303 155 H C -1.004 173.843 175.328 -0.801 0.000 1.380 155 H CA -0.999 54.528 56.048 -0.868 0.000 1.134 155 H CB 1.187 30.628 29.762 -0.535 0.000 1.842 155 H HN 0.636 nan 8.280 nan 0.000 0.533 156 H N -0.406 118.460 119.070 -0.341 0.000 2.855 156 H HA 0.460 5.016 4.556 -0.001 0.000 0.363 156 H C -0.072 174.926 175.328 -0.549 0.000 1.185 156 H CA -0.529 55.285 56.048 -0.390 0.000 1.174 156 H CB 1.670 31.309 29.762 -0.206 0.000 1.857 156 H HN 0.600 nan 8.280 nan 0.000 0.565 157 H N 0.000 119.067 119.070 -0.005 0.000 2.539 157 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 157 H CA 0.000 56.054 56.048 0.011 0.000 1.023 157 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 157 H HN 0.000 nan 8.280 nan 0.000 0.496